# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CDSJ138
_database_code_depnum_ccdc_archive 'CCDC 1469695'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2015-03-13T15:14:34-00:00
_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_moiety         'C20 H34 Fe1 N2 O2 P2'
_chemical_formula_sum            'C20 H34 Fe N2 O2 P2'
_chemical_formula_weight         452.28
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1419(4)
_cell_length_b                   14.4501(6)
_cell_length_c                   27.7442(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4466.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7434
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.18
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.778


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_number            18576
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5122
_reflns_number_gt                3751
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+7.6029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5122
_refine_ls_number_parameters     297
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.072

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.54637(4) 0.15562(3) 0.625257(15) 0.02922(13) Uani 1 1 d . A .
P1 P 0.38427(9) 0.09082(5) 0.59524(3) 0.0383(2) Uani 1 1 d . . .
P2 P 0.66653(8) 0.26861(7) 0.64660(4) 0.0444(2) Uani 1 1 d . . .
C1 C 0.5475(3) 0.0939(3) 0.68026(13) 0.0419(8) Uani 1 1 d . . .
O2 O 0.5468(3) 0.0548(2) 0.71635(9) 0.0598(8) Uani 1 1 d . A .
C3 C 0.6575(3) 0.0908(2) 0.59385(12) 0.0377(8) Uani 1 1 d . . .
O4 O 0.7302(3) 0.04921(19) 0.57434(10) 0.0608(8) Uani 1 1 d . A .
N5 N 0.3648(2) 0.14228(17) 0.54131(10) 0.0363(6) Uani 1 1 d . A .
H5 H 0.3134 0.1214 0.5198 0.044 Uiso 1 1 calc R . .
C6 C 0.4364(3) 0.22093(19) 0.53298(11) 0.0265(6) Uani 1 1 d . . .
C7 C 0.4191(3) 0.2789(2) 0.49322(11) 0.0329(7) Uani 1 1 d . A .
H7 H 0.3584 0.2657 0.4702 0.039 Uiso 1 1 calc R . .
C8 C 0.4919(3) 0.3557(2) 0.48803(12) 0.0380(8) Uani 1 1 d . . .
H8 H 0.4809 0.3957 0.4612 0.046 Uiso 1 1 calc R A .
C9 C 0.5808(3) 0.3752(2) 0.52148(12) 0.0393(8) Uani 1 1 d . A .
H9 H 0.6303 0.4283 0.5178 0.047 Uiso 1 1 calc R . .
C10 C 0.5965(3) 0.3159(2) 0.56051(12) 0.0330(7) Uani 1 1 d . . .
C11 C 0.5249(2) 0.2379(2) 0.56708(11) 0.0270(6) Uani 1 1 d . A .
N12 N 0.6846(3) 0.3309(2) 0.59613(11) 0.0509(8) Uani 1 1 d . A .
H12 H 0.7445 0.3699 0.5922 0.061 Uiso 1 1 calc R . .
C13A C 0.3553(5) -0.0332(3) 0.58773(18) 0.0274(9) Uani 0.591(4) 1 d PD A 1
H13A H 0.3566 -0.0627 0.6203 0.033 Uiso 0.591(4) 1 calc PR A 1
C14A C 0.4556(7) -0.0741(5) 0.5584(3) 0.0531(15) Uani 0.591(4) 1 d PD A 1
H14A H 0.4428 -0.1408 0.5548 0.08 Uiso 0.591(4) 1 calc PR A 1
H14B H 0.5323 -0.0632 0.5748 0.08 Uiso 0.591(4) 1 calc PR A 1
H14C H 0.4572 -0.045 0.5265 0.08 Uiso 0.591(4) 1 calc PR A 1
C15A C 0.2355(6) -0.0573(4) 0.5635(3) 0.0543(15) Uani 0.591(4) 1 d PD A 1
H15A H 0.2289 -0.0238 0.5329 0.082 Uiso 0.591(4) 1 calc PR A 1
H15B H 0.1691 -0.0393 0.5847 0.082 Uiso 0.591(4) 1 calc PR A 1
H15C H 0.2319 -0.124 0.5574 0.082 Uiso 0.591(4) 1 calc PR A 1
C13B C 0.4356(7) -0.0321(5) 0.5693(3) 0.0274(9) Uani 0.409(4) 1 d PD A 2
H13B H 0.4994 -0.0201 0.5447 0.033 Uiso 0.409(4) 1 calc PR A 2
C14B C 0.4905(9) -0.0925(6) 0.6079(3) 0.0531(15) Uani 0.409(4) 1 d PD A 2
H14D H 0.4289 -0.1094 0.6315 0.08 Uiso 0.409(4) 1 calc PR A 2
H14E H 0.5551 -0.0585 0.6241 0.08 Uiso 0.409(4) 1 calc PR A 2
H14F H 0.5233 -0.1487 0.5932 0.08 Uiso 0.409(4) 1 calc PR A 2
C15B C 0.3317(9) -0.0785(6) 0.5432(4) 0.0543(15) Uani 0.409(4) 1 d PD A 2
H15D H 0.359 -0.1371 0.5292 0.082 Uiso 0.409(4) 1 calc PR A 2
H15E H 0.3025 -0.0378 0.5175 0.082 Uiso 0.409(4) 1 calc PR A 2
H15F H 0.2667 -0.0907 0.5661 0.082 Uiso 0.409(4) 1 calc PR A 2
C16A C 0.2348(5) 0.1218(4) 0.6316(2) 0.0330(11) Uani 0.627(5) 1 d PD A 1
H16A H 0.1664 0.0902 0.6151 0.04 Uiso 0.627(5) 1 calc PR A 1
C17A C 0.2404(6) 0.0851(5) 0.6831(2) 0.0488(13) Uani 0.627(5) 1 d PD A 1
H17A H 0.3068 0.1149 0.7003 0.073 Uiso 0.627(5) 1 calc PR A 1
H17B H 0.2533 0.018 0.6825 0.073 Uiso 0.627(5) 1 calc PR A 1
H17C H 0.1648 0.0988 0.6997 0.073 Uiso 0.627(5) 1 calc PR A 1
C18A C 0.2104(7) 0.2247(5) 0.6305(3) 0.0574(19) Uani 0.627(5) 1 d PD A 1
H18A H 0.1337 0.2375 0.6464 0.086 Uiso 0.627(5) 1 calc PR A 1
H18B H 0.2067 0.2458 0.5969 0.086 Uiso 0.627(5) 1 calc PR A 1
H18C H 0.275 0.2575 0.6473 0.086 Uiso 0.627(5) 1 calc PR A 1
C16B C 0.2520(9) 0.0848(7) 0.6164(3) 0.0330(11) Uani 0.373(5) 1 d PD A 2
H16B H 0.2011 0.0508 0.5926 0.04 Uiso 0.373(5) 1 calc PR A 2
C17B C 0.2501(11) 0.0307(8) 0.6638(3) 0.0488(13) Uani 0.373(5) 1 d PD A 2
H17D H 0.3082 0.0578 0.6863 0.073 Uiso 0.373(5) 1 calc PR A 2
H17E H 0.2713 -0.034 0.6576 0.073 Uiso 0.373(5) 1 calc PR A 2
H17F H 0.1695 0.0337 0.6779 0.073 Uiso 0.373(5) 1 calc PR A 2
C18B C 0.2015(13) 0.1814(8) 0.6220(6) 0.0574(19) Uani 0.373(5) 1 d PD A 2
H18D H 0.1168 0.1776 0.6314 0.086 Uiso 0.373(5) 1 calc PR A 2
H18E H 0.2082 0.2146 0.5913 0.086 Uiso 0.373(5) 1 calc PR A 2
H18F H 0.2466 0.2146 0.6469 0.086 Uiso 0.373(5) 1 calc PR A 2
C19A C 0.6175(5) 0.3543(3) 0.69176(15) 0.0631(12) Uani 0.368(6) 1 d P A 2
H19A H 0.5936 0.3162 0.7203 0.076 Uiso 0.368(6) 1 calc PR A 2
C20A C 0.5024(5) 0.4003(3) 0.67586(19) 0.0751(14) Uani 0.368(6) 1 d P A 2
H20A H 0.4702 0.4376 0.7024 0.113 Uiso 0.368(6) 1 calc PR A 2
H20B H 0.4437 0.3528 0.6668 0.113 Uiso 0.368(6) 1 calc PR A 2
H20C H 0.5185 0.4402 0.6481 0.113 Uiso 0.368(6) 1 calc PR A 2
C21A C 0.6921(14) 0.4197(9) 0.7103(4) 0.074(2) Uani 0.368(6) 1 d P A 2
H21A H 0.7292 0.4546 0.684 0.112 Uiso 0.368(6) 1 calc PR A 2
H21B H 0.7547 0.3896 0.7295 0.112 Uiso 0.368(6) 1 calc PR A 2
H21C H 0.646 0.4619 0.7308 0.112 Uiso 0.368(6) 1 calc PR A 2
C19B C 0.6175(5) 0.3543(3) 0.69176(15) 0.0631(12) Uani 0.632(6) 1 d P A 1
H19B H 0.6798 0.4041 0.6913 0.076 Uiso 0.632(6) 1 calc PR A 1
C20B C 0.5024(5) 0.4003(3) 0.67586(19) 0.0751(14) Uani 0.632(6) 1 d P A 1
H20D H 0.4356 0.3566 0.6792 0.113 Uiso 0.632(6) 1 calc PR A 1
H20E H 0.5096 0.4193 0.6421 0.113 Uiso 0.632(6) 1 calc PR A 1
H20F H 0.4872 0.4548 0.696 0.113 Uiso 0.632(6) 1 calc PR A 1
C21B C 0.6234(8) 0.3135(5) 0.7406(2) 0.074(2) Uani 0.632(6) 1 d P A 1
H21D H 0.5964 0.3593 0.7643 0.112 Uiso 0.632(6) 1 calc PR A 1
H21E H 0.7062 0.2953 0.7478 0.112 Uiso 0.632(6) 1 calc PR A 1
H21F H 0.5713 0.2589 0.7421 0.112 Uiso 0.632(6) 1 calc PR A 1
C22A C 0.8332(5) 0.2485(5) 0.6552(3) 0.0506(15) Uani 0.609(4) 1 d PD A 1
H22A H 0.8652 0.2292 0.6231 0.061 Uiso 0.609(4) 1 calc PR A 1
C23A C 0.9043(6) 0.3341(6) 0.6699(3) 0.077(2) Uani 0.609(4) 1 d PD A 1
H23A H 0.8817 0.3525 0.7027 0.115 Uiso 0.609(4) 1 calc PR A 1
H23B H 0.8867 0.3848 0.6475 0.115 Uiso 0.609(4) 1 calc PR A 1
H23C H 0.9904 0.3201 0.6689 0.115 Uiso 0.609(4) 1 calc PR A 1
C24A C 0.8541(7) 0.1677(6) 0.6889(3) 0.074(2) Uani 0.609(4) 1 d PD A 1
H24A H 0.9402 0.154 0.6904 0.111 Uiso 0.609(4) 1 calc PR A 1
H24B H 0.8109 0.1133 0.6769 0.111 Uiso 0.609(4) 1 calc PR A 1
H24C H 0.8248 0.1835 0.7212 0.111 Uiso 0.609(4) 1 calc PR A 1
C22B C 0.8045(9) 0.2329(8) 0.6799(4) 0.0506(15) Uani 0.391(4) 1 d PD A 2
H22B H 0.8553 0.2897 0.6828 0.061 Uiso 0.391(4) 1 calc PR A 2
C23B C 0.8742(10) 0.1664(9) 0.6491(5) 0.077(2) Uani 0.391(4) 1 d PD A 2
H23D H 0.9552 0.1589 0.6623 0.115 Uiso 0.391(4) 1 calc PR A 2
H23E H 0.8794 0.1906 0.6161 0.115 Uiso 0.391(4) 1 calc PR A 2
H23F H 0.8335 0.1063 0.6487 0.115 Uiso 0.391(4) 1 calc PR A 2
C24B C 0.7895(10) 0.1960(10) 0.7308(4) 0.074(2) Uani 0.391(4) 1 d PD A 2
H24D H 0.7378 0.1412 0.7302 0.111 Uiso 0.391(4) 1 calc PR A 2
H24E H 0.7528 0.2437 0.7511 0.111 Uiso 0.391(4) 1 calc PR A 2
H24F H 0.8682 0.1793 0.7439 0.111 Uiso 0.391(4) 1 calc PR A 2
H1 H 0.467(3) 0.203(3) 0.6451(13) 0.05 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
Fe1 C1 1.768(4) . ?
Fe1 C3 1.780(3) . ?
Fe1 C11 2.019(3) . ?
Fe1 P2 2.1928(10) . ?
Fe1 P1 2.1982(9) . ?
Fe1 H1 1.25(4) . ?
P1 C16B 1.589(10) . ?
P1 N5 1.685(3) . ?
P1 C13A 1.833(5) . ?
P1 C16A 1.997(6) . ?
P1 C13B 2.001(8) . ?
P2 N12 1.677(3) . ?
P2 C19A 1.844(4) . ?
P2 C22B 1.867(10) . ?
P2 C22A 1.895(6) . ?
C1 O2 1.150(4) . ?
C3 O4 1.145(4) . ?
N5 C6 1.407(4) . ?
N5 H5 0.88 . ?
C6 C11 1.388(4) . ?
C6 C7 1.399(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.95 . ?
C8 C9 1.386(5) . ?
C8 H8 0.95 . ?
C9 C10 1.392(5) . ?
C9 H9 0.95 . ?
C10 C11 1.394(4) . ?
C10 N12 1.410(4) . ?
N12 H12 0.88 . ?
C13A C14A 1.503(8) . ?
C13A C15A 1.535(7) . ?
C13A H13A 1 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C15A H15A 0.98 . ?
C15A H15B 0.98 . ?
C15A H15C 0.98 . ?
C13B C14B 1.512(11) . ?
C13B C15B 1.520(10) . ?
C13B H13B 1 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C15B H15D 0.98 . ?
C15B H15E 0.98 . ?
C15B H15F 0.98 . ?
C16A C18A 1.512(8) . ?
C16A C17A 1.527(7) . ?
C16A H16A 1 . ?
C17A H17A 0.98 . ?
C17A H17B 0.98 . ?
C17A H17C 0.98 . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C16B C18B 1.514(12) . ?
C16B C17B 1.530(11) . ?
C16B H16B 1 . ?
C17B H17D 0.98 . ?
C17B H17E 0.98 . ?
C17B H17F 0.98 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19A C21A 1.359(12) . ?
C19A C20A 1.511(7) . ?
C19A H19A 1 . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C21A H21A 0.98 . ?
C21A H21B 0.98 . ?
C21A H21C 0.98 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22A C24A 1.514(9) . ?
C22A C23A 1.524(9) . ?
C22A H22A 1 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C22B C23B 1.503(15) . ?
C22B C24B 1.518(12) . ?
C22B H22B 1 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?


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 C3 98.77(15) . . ?
C1 Fe1 C11 171.18(14) . . ?
C3 Fe1 C11 90.04(13) . . ?
C1 Fe1 P2 97.95(12) . . ?
C3 Fe1 P2 95.69(12) . . ?
C11 Fe1 P2 81.38(9) . . ?
C1 Fe1 P1 96.76(11) . . ?
C3 Fe1 P1 99.32(12) . . ?
C11 Fe1 P1 81.39(9) . . ?
P2 Fe1 P1 157.08(4) . . ?
C1 Fe1 H1 84.4(17) . . ?
C3 Fe1 H1 176.8(17) . . ?
C11 Fe1 H1 86.8(17) . . ?
P2 Fe1 H1 84.3(16) . . ?
P1 Fe1 H1 79.8(16) . . ?
C16B P1 N5 103.5(4) . . ?
C16B P1 C13A 79.9(4) . . ?
N5 P1 C13A 107.94(18) . . ?
C16B P1 C16A 18.6(4) . . ?
N5 P1 C16A 104.03(19) . . ?
C13A P1 C16A 97.5(2) . . ?
C16B P1 C13B 110.4(4) . . ?
N5 P1 C13B 96.2(2) . . ?
C13A P1 C13B 30.8(3) . . ?
C16A P1 C13B 128.2(3) . . ?
C16B P1 Fe1 130.2(4) . . ?
N5 P1 Fe1 104.72(10) . . ?
C13A P1 Fe1 127.16(16) . . ?
C16A P1 Fe1 113.47(18) . . ?
C13B P1 Fe1 106.3(2) . . ?
N12 P2 C19A 104.04(19) . . ?
N12 P2 C22B 117.6(3) . . ?
C19A P2 C22B 95.3(4) . . ?
N12 P2 C22A 94.0(2) . . ?
C19A P2 C22A 107.9(3) . . ?
C22B P2 C22A 24.2(3) . . ?
N12 P2 Fe1 104.34(11) . . ?
C19A P2 Fe1 120.17(16) . . ?
C22B P2 Fe1 115.5(4) . . ?
C22A P2 Fe1 121.2(2) . . ?
O2 C1 Fe1 178.8(3) . . ?
O4 C3 Fe1 178.8(3) . . ?
C6 N5 P1 115.4(2) . . ?
C6 N5 H5 122.3 . . ?
P1 N5 H5 122.3 . . ?
C11 C6 C7 122.0(3) . . ?
C11 C6 N5 115.6(3) . . ?
C7 C6 N5 122.4(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 N12 122.6(3) . . ?
C11 C10 N12 115.5(3) . . ?
C6 C11 C10 117.4(3) . . ?
C6 C11 Fe1 121.7(2) . . ?
C10 C11 Fe1 120.9(2) . . ?
C10 N12 P2 114.8(2) . . ?
C10 N12 H12 122.6 . . ?
P2 N12 H12 122.6 . . ?
C14A C13A C15A 108.7(5) . . ?
C14A C13A P1 108.4(4) . . ?
C15A C13A P1 115.1(4) . . ?
C14A C13A H13A 108.2 . . ?
C15A C13A H13A 108.2 . . ?
P1 C13A H13A 108.2 . . ?
C14B C13B C15B 113.0(7) . . ?
C14B C13B P1 111.9(5) . . ?
C15B C13B P1 110.2(6) . . ?
C14B C13B H13B 107.1 . . ?
C15B C13B H13B 107.1 . . ?
P1 C13B H13B 107.1 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C18A C16A C17A 111.6(6) . . ?
C18A C16A P1 111.1(4) . . ?
C17A C16A P1 111.2(4) . . ?
C18A C16A H16A 107.6 . . ?
C17A C16A H16A 107.6 . . ?
P1 C16A H16A 107.6 . . ?
C18B C16B C17B 112.2(9) . . ?
C18B C16B P1 109.4(8) . . ?
C17B C16B P1 111.0(7) . . ?
C18B C16B H16B 108 . . ?
C17B C16B H16B 108 . . ?
P1 C16B H16B 108 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C21A C19A C20A 108.9(7) . . ?
C21A C19A P2 122.9(7) . . ?
C20A C19A P2 110.4(3) . . ?
C21A C19A H19A 104.3 . . ?
C20A C19A H19A 104.3 . . ?
P2 C19A H19A 104.3 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C24A C22A C23A 112.4(6) . . ?
C24A C22A P2 110.3(4) . . ?
C23A C22A P2 114.8(6) . . ?
C24A C22A H22A 106.2 . . ?
C23A C22A H22A 106.2 . . ?
P2 C22A H22A 106.2 . . ?
C23B C22B C24B 111.2(11) . . ?
C23B C22B P2 108.7(8) . . ?
C24B C22B P2 117.8(7) . . ?
C23B C22B H22B 106.1 . . ?
C24B C22B H22B 106.1 . . ?
P2 C22B H22B 106.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 C16B 56.7(5) . . . . ?
C3 Fe1 P1 C16B 156.8(5) . . . . ?
C11 Fe1 P1 C16B -114.6(5) . . . . ?
P2 Fe1 P1 C16B -73.0(5) . . . . ?
C1 Fe1 P1 N5 179.22(16) . . . . ?
C3 Fe1 P1 N5 -80.70(15) . . . . ?
C11 Fe1 P1 N5 7.92(13) . . . . ?
P2 Fe1 P1 N5 49.56(17) . . . . ?
C1 Fe1 P1 C13A -54.0(2) . . . . ?
C3 Fe1 P1 C13A 46.1(2) . . . . ?
C11 Fe1 P1 C13A 134.7(2) . . . . ?
P2 Fe1 P1 C13A 176.3(2) . . . . ?
C1 Fe1 P1 C16A 66.4(2) . . . . ?
C3 Fe1 P1 C16A 166.5(2) . . . . ?
C11 Fe1 P1 C16A -104.86(19) . . . . ?
P2 Fe1 P1 C16A -63.2(2) . . . . ?
C1 Fe1 P1 C13B -79.6(3) . . . . ?
C3 Fe1 P1 C13B 20.5(2) . . . . ?
C11 Fe1 P1 C13B 109.1(2) . . . . ?
P2 Fe1 P1 C13B 150.7(2) . . . . ?
C1 Fe1 P2 N12 175.62(17) . . . . ?
C3 Fe1 P2 N12 75.92(16) . . . . ?
C11 Fe1 P2 N12 -13.26(14) . . . . ?
P1 Fe1 P2 N12 -54.91(17) . . . . ?
C1 Fe1 P2 C19A -68.4(2) . . . . ?
C3 Fe1 P2 C19A -168.09(19) . . . . ?
C11 Fe1 P2 C19A 102.73(18) . . . . ?
P1 Fe1 P2 C19A 61.1(2) . . . . ?
C1 Fe1 P2 C22B 45.0(4) . . . . ?
C3 Fe1 P2 C22B -54.7(4) . . . . ?
C11 Fe1 P2 C22B -143.9(4) . . . . ?
P1 Fe1 P2 C22B 174.4(4) . . . . ?
C1 Fe1 P2 C22A 71.8(3) . . . . ?
C3 Fe1 P2 C22A -27.9(3) . . . . ?
C11 Fe1 P2 C22A -117.1(3) . . . . ?
P1 Fe1 P2 C22A -158.8(3) . . . . ?
C3 Fe1 C1 O2 18E1(10) . . . . ?
C11 Fe1 C1 O2 -5(18) . . . . ?
P2 Fe1 C1 O2 80(18) . . . . ?
P1 Fe1 C1 O2 -82(18) . . . . ?
C1 Fe1 C3 O4 -46(16) . . . . ?
C11 Fe1 C3 O4 134(16) . . . . ?
P2 Fe1 C3 O4 53(16) . . . . ?
P1 Fe1 C3 O4 -145(16) . . . . ?
C16B P1 N5 C6 127.2(4) . . . . ?
C13A P1 N5 C6 -149.2(3) . . . . ?
C16A P1 N5 C6 108.0(3) . . . . ?
C13B P1 N5 C6 -120.0(3) . . . . ?
Fe1 P1 N5 C6 -11.4(2) . . . . ?
P1 N5 C6 C11 8.8(4) . . . . ?
P1 N5 C6 C7 -170.7(2) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
N5 C6 C7 C8 178.9(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 N12 -179.9(3) . . . . ?
C7 C6 C11 C10 0.4(4) . . . . ?
N5 C6 C11 C10 -179.0(3) . . . . ?
C7 C6 C11 Fe1 178.4(2) . . . . ?
N5 C6 C11 Fe1 -1.0(4) . . . . ?
C9 C10 C11 C6 0.1(4) . . . . ?
N12 C10 C11 C6 179.6(3) . . . . ?
C9 C10 C11 Fe1 -178.0(2) . . . . ?
N12 C10 C11 Fe1 1.6(4) . . . . ?
C1 Fe1 C11 C6 -83.4(9) . . . . ?
C3 Fe1 C11 C6 94.5(3) . . . . ?
P2 Fe1 C11 C6 -169.7(2) . . . . ?
P1 Fe1 C11 C6 -4.9(2) . . . . ?
C1 Fe1 C11 C10 94.5(9) . . . . ?
C3 Fe1 C11 C10 -87.5(3) . . . . ?
P2 Fe1 C11 C10 8.2(2) . . . . ?
P1 Fe1 C11 C10 173.0(2) . . . . ?
C9 C10 N12 P2 165.1(3) . . . . ?
C11 C10 N12 P2 -14.4(4) . . . . ?
C19A P2 N12 C10 -107.9(3) . . . . ?
C22B P2 N12 C10 148.3(5) . . . . ?
C22A P2 N12 C10 142.5(3) . . . . ?
Fe1 P2 N12 C10 18.8(3) . . . . ?
C16B P1 C13A C14A 171.1(6) . . . . ?
N5 P1 C13A C14A 70.0(4) . . . . ?
C16A P1 C13A C14A 177.4(4) . . . . ?
C13B P1 C13A C14A -1.3(5) . . . . ?
Fe1 P1 C13A C14A -55.5(5) . . . . ?
C16B P1 C13A C15A 49.1(6) . . . . ?
N5 P1 C13A C15A -51.9(5) . . . . ?
C16A P1 C13A C15A 55.5(5) . . . . ?
C13B P1 C13A C15A -123.2(7) . . . . ?
Fe1 P1 C13A C15A -177.4(4) . . . . ?
C16B P1 C13B C14B -86.8(7) . . . . ?
N5 P1 C13B C14B 166.3(6) . . . . ?
C13A P1 C13B C14B -78.8(7) . . . . ?
C16A P1 C13B C14B -80.4(7) . . . . ?
Fe1 P1 C13B C14B 58.9(6) . . . . ?
C16B P1 C13B C15B 39.8(7) . . . . ?
N5 P1 C13B C15B -67.1(6) . . . . ?
C13A P1 C13B C15B 47.9(6) . . . . ?
C16A P1 C13B C15B 46.3(7) . . . . ?
Fe1 P1 C13B C15B -174.5(6) . . . . ?
C16B P1 C16A C18A -142.2(14) . . . . ?
N5 P1 C16A C18A -51.6(5) . . . . ?
C13A P1 C16A C18A -162.2(5) . . . . ?
C13B P1 C16A C18A -161.4(5) . . . . ?
Fe1 P1 C16A C18A 61.6(5) . . . . ?
C16B P1 C16A C17A 92.8(13) . . . . ?
N5 P1 C16A C17A -176.5(4) . . . . ?
C13A P1 C16A C17A 72.8(4) . . . . ?
C13B P1 C16A C17A 73.7(5) . . . . ?
Fe1 P1 C16A C17A -63.3(4) . . . . ?
N5 P1 C16B C18B -61.2(9) . . . . ?
C13A P1 C16B C18B -167.4(9) . . . . ?
C16A P1 C16B C18B 32.7(12) . . . . ?
C13B P1 C16B C18B -163.3(8) . . . . ?
Fe1 P1 C16B C18B 61.8(10) . . . . ?
N5 P1 C16B C17B 174.4(6) . . . . ?
C13A P1 C16B C17B 68.2(7) . . . . ?
C16A P1 C16B C17B -91.7(15) . . . . ?
C13B P1 C16B C17B 72.4(8) . . . . ?
Fe1 P1 C16B C17B -62.6(8) . . . . ?
N12 P2 C19A C21A -71.2(8) . . . . ?
C22B P2 C19A C21A 48.9(8) . . . . ?
C22A P2 C19A C21A 27.8(8) . . . . ?
Fe1 P2 C19A C21A 172.6(7) . . . . ?
N12 P2 C19A C20A 59.4(4) . . . . ?
C22B P2 C19A C20A 179.6(4) . . . . ?
C22A P2 C19A C20A 158.4(4) . . . . ?
Fe1 P2 C19A C20A -56.7(4) . . . . ?
N12 P2 C22A C24A -161.4(6) . . . . ?
C19A P2 C22A C24A 92.4(6) . . . . ?
C22B P2 C22A C24A 31.1(10) . . . . ?
Fe1 P2 C22A C24A -52.0(7) . . . . ?
N12 P2 C22A C23A 70.3(5) . . . . ?
C19A P2 C22A C23A -35.8(6) . . . . ?
C22B P2 C22A C23A -97.1(13) . . . . ?
Fe1 P2 C22A C23A 179.8(4) . . . . ?
N12 P2 C22B C23B -65.9(8) . . . . ?
C19A P2 C22B C23B -174.8(7) . . . . ?
C22A P2 C22B C23B -51.8(10) . . . . ?
Fe1 P2 C22B C23B 58.1(8) . . . . ?
N12 P2 C22B C24B 166.5(8) . . . . ?
C19A P2 C22B C24B 57.6(10) . . . . ?
C22A P2 C22B C24B -179.4(18) . . . . ?
Fe1 P2 C22B C24B -69.5(10) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR CDSJ138                                              #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_SQD224
_database_code_depnum_ccdc_archive 'CCDC 1469696'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2014-04-18T14:09:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H24 Fe O4 P2'
_chemical_formula_sum            'C32 H24 Fe O4 P2'
_chemical_formula_weight         590.3
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   9.6020(5)
_cell_length_b                   9.7605(6)
_cell_length_c                   17.4387(11)
_cell_angle_alpha                94.786(3)
_cell_angle_beta                 102.709(3)
_cell_angle_gamma                106.046(2)
_cell_volume                     1513.96(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7673
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.34
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.915


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 179 27 ' '
_platon_squeeze_details          
;
;

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_number            22841
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             6896
_reflns_number_gt                5830
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6896
_refine_ls_number_parameters     355
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.072

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44579(3) 0.09715(3) 0.232768(18) 0.01964(10) Uani 1 1 d D . .
H1 H 0.549(3) 0.123(3) 0.1793(16) 0.05 Uiso 1 1 d D . .
P1 P 0.26938(6) -0.01455(6) 0.12732(3) 0.02129(13) Uani 1 1 d . . .
P2 P 0.61442(6) 0.27203(6) 0.31743(3) 0.02335(14) Uani 1 1 d . . .
C1 C 0.5308(2) -0.0393(2) 0.25573(14) 0.0254(5) Uani 1 1 d . . .
O2 O 0.5910(2) -0.12373(18) 0.26875(12) 0.0384(4) Uani 1 1 d . . .
C3 C 0.3188(3) 0.0755(2) 0.29588(14) 0.0265(5) Uani 1 1 d . . .
O4 O 0.2355(2) 0.0653(2) 0.33433(12) 0.0450(5) Uani 1 1 d . . .
C5 C 0.3905(2) 0.2637(2) 0.19231(14) 0.0232(4) Uani 1 1 d . . .
C6 C 0.3246(3) 0.5015(3) 0.13153(17) 0.0342(6) Uani 1 1 d . . .
H6 H 0.3016 0.5822 0.1114 0.041 Uiso 1 1 calc R . .
C11 C 0.2536(3) 0.3641(3) 0.08772(16) 0.0325(5) Uani 1 1 d . . .
H11 H 0.1842 0.3501 0.0375 0.039 Uiso 1 1 calc R . .
C12 C 0.2878(3) 0.2486(2) 0.11991(14) 0.0259(5) Uani 1 1 d . . .
O13 O 0.22042(19) 0.10828(17) 0.07747(10) 0.0318(4) Uani 1 1 d . . .
C14 C 0.2941(3) -0.1373(2) 0.05100(13) 0.0252(5) Uani 1 1 d . . .
C15 C 0.1709(3) -0.2326(3) -0.00454(16) 0.0412(6) Uani 1 1 d . . .
H15 H 0.0726 -0.2308 -0.0043 0.049 Uiso 1 1 calc R . .
C16 C 0.1916(4) -0.3303(3) -0.06036(17) 0.0506(8) Uani 1 1 d . . .
H16 H 0.1075 -0.3947 -0.0984 0.061 Uiso 1 1 calc R . .
C17 C 0.3339(4) -0.3340(3) -0.06066(16) 0.0456(7) Uani 1 1 d . . .
H17 H 0.3474 -0.4016 -0.0986 0.055 Uiso 1 1 calc R . .
C18 C 0.4566(3) -0.2399(3) -0.00617(17) 0.0410(6) Uani 1 1 d . . .
H18 H 0.5546 -0.2424 -0.0067 0.049 Uiso 1 1 calc R . .
C19 C 0.4370(3) -0.1412(3) 0.04967(15) 0.0307(5) Uani 1 1 d . . .
H19 H 0.5218 -0.0762 0.0871 0.037 Uiso 1 1 calc R . .
C20 C 0.0925(2) -0.1173(2) 0.14458(14) 0.0265(5) Uani 1 1 d . . .
C21 C 0.0894(3) -0.2366(3) 0.18355(17) 0.0371(6) Uani 1 1 d . . .
H21 H 0.1773 -0.2653 0.1976 0.045 Uiso 1 1 calc R . .
C22 C -0.0398(4) -0.3138(3) 0.20212(19) 0.0503(8) Uani 1 1 d . . .
H22 H -0.0412 -0.3958 0.2281 0.06 Uiso 1 1 calc R . .
C23 C -0.1657(4) -0.2707(4) 0.1826(2) 0.0615(10) Uani 1 1 d . . .
H23 H -0.2544 -0.3224 0.1959 0.074 Uiso 1 1 calc R . .
C24 C -0.1650(3) -0.1529(4) 0.1438(2) 0.0621(10) Uani 1 1 d . . .
H24 H -0.2534 -0.1249 0.13 0.075 Uiso 1 1 calc R . .
C25 C -0.0359(3) -0.0751(3) 0.12494(17) 0.0419(6) Uani 1 1 d . . .
H25 H -0.0353 0.0065 0.0987 0.05 Uiso 1 1 calc R . .
C31 C 0.4290(3) 0.5226(3) 0.20444(17) 0.0341(6) Uani 1 1 d . . .
H31 H 0.4774 0.6165 0.234 0.041 Uiso 1 1 calc R . .
C32 C 0.4602(3) 0.4033(2) 0.23250(15) 0.0275(5) Uani 1 1 d . . .
O33 O 0.5699(2) 0.42085(17) 0.30364(11) 0.0358(4) Uani 1 1 d . . .
C34 C 0.8122(3) 0.3221(2) 0.31853(14) 0.0280(5) Uani 1 1 d . . .
C35 C 0.8623(3) 0.2557(3) 0.26162(16) 0.0348(6) Uani 1 1 d . . .
H35 H 0.7929 0.1824 0.221 0.042 Uiso 1 1 calc R . .
C36 C 1.0146(3) 0.2961(3) 0.26365(18) 0.0442(7) Uani 1 1 d . . .
H36 H 1.0487 0.2494 0.2248 0.053 Uiso 1 1 calc R . .
C37 C 1.1150(3) 0.4032(4) 0.32173(18) 0.0498(8) Uani 1 1 d . . .
H37 H 1.2184 0.4311 0.3227 0.06 Uiso 1 1 calc R . .
C38 C 1.0662(3) 0.4709(4) 0.37895(19) 0.0564(9) Uani 1 1 d . . .
H38 H 1.1359 0.5452 0.419 0.068 Uiso 1 1 calc R . .
C39 C 0.9156(3) 0.4299(3) 0.37769(17) 0.0450(7) Uani 1 1 d . . .
H39 H 0.8824 0.4754 0.4174 0.054 Uiso 1 1 calc R . .
C40 C 0.6184(2) 0.2640(3) 0.42166(14) 0.0277(5) Uani 1 1 d . . .
C41 C 0.6947(3) 0.1790(3) 0.46049(16) 0.0418(6) Uani 1 1 d . . .
H41 H 0.7531 0.1365 0.4345 0.05 Uiso 1 1 calc R . .
C42 C 0.6877(5) 0.1546(4) 0.5367(2) 0.0628(10) Uani 1 1 d . . .
H42 H 0.7412 0.0956 0.5625 0.075 Uiso 1 1 calc R . .
C43 C 0.6045(4) 0.2146(4) 0.57504(19) 0.0558(9) Uani 1 1 d . . .
H43 H 0.6006 0.1982 0.6276 0.067 Uiso 1 1 calc R . .
C44 C 0.5271(3) 0.2982(4) 0.53785(19) 0.0622(10) Uani 1 1 d . . .
H44 H 0.4684 0.3392 0.5645 0.075 Uiso 1 1 calc R . .
C45 C 0.5328(3) 0.3246(4) 0.46031(18) 0.0519(8) Uani 1 1 d . . .
H45 H 0.4786 0.3832 0.4347 0.062 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   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
Fe1 C1 1.774(2) . ?
Fe1 C3 1.797(2) . ?
Fe1 C5 1.982(2) . ?
Fe1 P1 2.1710(6) . ?
Fe1 P2 2.1714(6) . ?
Fe1 H1 1.49(2) . ?
P1 O13 1.6492(17) . ?
P1 C14 1.815(2) . ?
P1 C20 1.821(2) . ?
P2 O33 1.6451(17) . ?
P2 C40 1.818(2) . ?
P2 C34 1.821(2) . ?
C1 O2 1.141(3) . ?
C3 O4 1.141(3) . ?
C5 C32 1.388(3) . ?
C5 C12 1.389(3) . ?
C6 C11 1.393(4) . ?
C6 C31 1.394(4) . ?
C6 H6 0.95 . ?
C11 C12 1.387(3) . ?
C11 H11 0.95 . ?
C12 O13 1.404(3) . ?
C14 C19 1.389(3) . ?
C14 C15 1.393(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.95 . ?
C16 C17 1.377(4) . ?
C16 H16 0.95 . ?
C17 C18 1.378(4) . ?
C17 H17 0.95 . ?
C18 C19 1.391(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.387(3) . ?
C20 C21 1.393(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.95 . ?
C22 C23 1.371(5) . ?
C22 H22 0.95 . ?
C23 C24 1.381(5) . ?
C23 H23 0.95 . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C31 C32 1.381(3) . ?
C31 H31 0.95 . ?
C32 O33 1.403(3) . ?
C34 C35 1.383(3) . ?
C34 C39 1.396(4) . ?
C35 C36 1.397(4) . ?
C35 H35 0.95 . ?
C36 C37 1.373(4) . ?
C36 H36 0.95 . ?
C37 C38 1.385(4) . ?
C37 H37 0.95 . ?
C38 C39 1.384(4) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.377(4) . ?
C40 C45 1.387(4) . ?
C41 C42 1.383(4) . ?
C41 H41 0.95 . ?
C42 C43 1.363(5) . ?
C42 H42 0.95 . ?
C43 C44 1.360(5) . ?
C43 H43 0.95 . ?
C44 C45 1.407(5) . ?
C44 H44 0.95 . ?
C45 H45 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
C1 Fe1 C3 101.51(10) . . ?
C1 Fe1 C5 165.47(9) . . ?
C3 Fe1 C5 92.86(9) . . ?
C1 Fe1 P1 100.98(7) . . ?
C3 Fe1 P1 93.08(8) . . ?
C5 Fe1 P1 80.19(7) . . ?
C1 Fe1 P2 96.71(7) . . ?
C3 Fe1 P2 92.45(8) . . ?
C5 Fe1 P2 80.36(7) . . ?
P1 Fe1 P2 160.01(3) . . ?
C1 Fe1 H1 81.7(12) . . ?
C3 Fe1 H1 176.7(12) . . ?
C5 Fe1 H1 83.9(12) . . ?
P1 Fe1 H1 86.7(12) . . ?
P2 Fe1 H1 86.7(12) . . ?
O13 P1 C14 102.96(10) . . ?
O13 P1 C20 102.10(10) . . ?
C14 P1 C20 102.12(10) . . ?
O13 P1 Fe1 107.86(6) . . ?
C14 P1 Fe1 123.20(8) . . ?
C20 P1 Fe1 116.03(8) . . ?
O33 P2 C40 102.36(11) . . ?
O33 P2 C34 103.54(10) . . ?
C40 P2 C34 102.71(11) . . ?
O33 P2 Fe1 107.32(7) . . ?
C40 P2 Fe1 115.83(8) . . ?
C34 P2 Fe1 122.71(8) . . ?
O2 C1 Fe1 176.6(2) . . ?
O4 C3 Fe1 177.2(2) . . ?
C32 C5 C12 116.4(2) . . ?
C32 C5 Fe1 121.47(17) . . ?
C12 C5 Fe1 122.01(16) . . ?
C11 C6 C31 121.2(2) . . ?
C11 C6 H6 119.4 . . ?
C31 C6 H6 119.4 . . ?
C12 C11 C6 117.7(2) . . ?
C12 C11 H11 121.1 . . ?
C6 C11 H11 121.1 . . ?
C11 C12 C5 123.4(2) . . ?
C11 C12 O13 119.8(2) . . ?
C5 C12 O13 116.83(19) . . ?
C12 O13 P1 112.44(14) . . ?
C19 C14 C15 119.2(2) . . ?
C19 C14 P1 119.90(18) . . ?
C15 C14 P1 120.84(19) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C14 C19 C18 120.3(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C20 C21 119.2(2) . . ?
C25 C20 P1 122.1(2) . . ?
C21 C20 P1 118.49(18) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.5(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C32 C31 C6 118.2(2) . . ?
C32 C31 H31 120.9 . . ?
C6 C31 H31 120.9 . . ?
C31 C32 C5 123.1(2) . . ?
C31 C32 O33 119.9(2) . . ?
C5 C32 O33 117.0(2) . . ?
C32 O33 P2 112.34(14) . . ?
C35 C34 C39 119.1(2) . . ?
C35 C34 P2 121.29(18) . . ?
C39 C34 P2 119.59(19) . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 P2 118.12(18) . . ?
C45 C40 P2 122.7(2) . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 119.3(3) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 O13 -158.33(10) . . . . ?
C3 Fe1 P1 O13 99.32(10) . . . . ?
C5 Fe1 P1 O13 6.94(9) . . . . ?
P2 Fe1 P1 O13 -6.55(11) . . . . ?
C1 Fe1 P1 C14 -38.83(12) . . . . ?
C3 Fe1 P1 C14 -141.18(11) . . . . ?
C5 Fe1 P1 C14 126.44(11) . . . . ?
P2 Fe1 P1 C14 112.95(11) . . . . ?
C1 Fe1 P1 C20 87.94(11) . . . . ?
C3 Fe1 P1 C20 -14.41(11) . . . . ?
C5 Fe1 P1 C20 -106.79(10) . . . . ?
P2 Fe1 P1 C20 -120.28(11) . . . . ?
C1 Fe1 P2 O33 175.31(10) . . . . ?
C3 Fe1 P2 O33 -82.80(10) . . . . ?
C5 Fe1 P2 O33 9.69(9) . . . . ?
P1 Fe1 P2 O33 23.17(11) . . . . ?
C1 Fe1 P2 C40 -71.11(12) . . . . ?
C3 Fe1 P2 C40 30.78(12) . . . . ?
C5 Fe1 P2 C40 123.27(11) . . . . ?
P1 Fe1 P2 C40 136.75(11) . . . . ?
C1 Fe1 P2 C34 55.85(12) . . . . ?
C3 Fe1 P2 C34 157.74(12) . . . . ?
C5 Fe1 P2 C34 -109.77(11) . . . . ?
P1 Fe1 P2 C34 -96.28(12) . . . . ?
C1 Fe1 C5 C32 -85.4(4) . . . . ?
C3 Fe1 C5 C32 86.10(19) . . . . ?
P1 Fe1 C5 C32 178.74(18) . . . . ?
P2 Fe1 C5 C32 -5.90(17) . . . . ?
C1 Fe1 C5 C12 90.2(4) . . . . ?
C3 Fe1 C5 C12 -98.31(19) . . . . ?
P1 Fe1 C5 C12 -5.67(17) . . . . ?
P2 Fe1 C5 C12 169.69(18) . . . . ?
C31 C6 C11 C12 1.4(4) . . . . ?
C6 C11 C12 C5 -1.2(3) . . . . ?
C6 C11 C12 O13 -179.2(2) . . . . ?
C32 C5 C12 C11 -0.1(3) . . . . ?
Fe1 C5 C12 C11 -175.91(17) . . . . ?
C32 C5 C12 O13 177.89(19) . . . . ?
Fe1 C5 C12 O13 2.1(3) . . . . ?
C11 C12 O13 P1 -177.40(17) . . . . ?
C5 C12 O13 P1 4.5(3) . . . . ?
C14 P1 O13 C12 -139.78(16) . . . . ?
C20 P1 O13 C12 114.57(16) . . . . ?
Fe1 P1 O13 C12 -8.15(16) . . . . ?
O13 P1 C14 C19 108.54(19) . . . . ?
C20 P1 C14 C19 -145.83(19) . . . . ?
Fe1 P1 C14 C19 -13.2(2) . . . . ?
O13 P1 C14 C15 -74.3(2) . . . . ?
C20 P1 C14 C15 31.4(2) . . . . ?
Fe1 P1 C14 C15 163.96(18) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
P1 C14 C15 C16 -177.1(2) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
P1 C14 C19 C18 176.82(19) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
O13 P1 C20 C25 -6.7(2) . . . . ?
C14 P1 C20 C25 -113.0(2) . . . . ?
Fe1 P1 C20 C25 110.2(2) . . . . ?
O13 P1 C20 C21 177.58(19) . . . . ?
C14 P1 C20 C21 71.3(2) . . . . ?
Fe1 P1 C20 C21 -65.4(2) . . . . ?
C25 C20 C21 C22 0.6(4) . . . . ?
P1 C20 C21 C22 176.4(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
P1 C20 C25 C24 -176.2(2) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C11 C6 C31 C32 -0.2(4) . . . . ?
C6 C31 C32 C5 -1.3(4) . . . . ?
C6 C31 C32 O33 176.8(2) . . . . ?
C12 C5 C32 C31 1.4(3) . . . . ?
Fe1 C5 C32 C31 177.23(18) . . . . ?
C12 C5 C32 O33 -176.73(19) . . . . ?
Fe1 C5 C32 O33 -0.9(3) . . . . ?
C31 C32 O33 P2 -168.38(18) . . . . ?
C5 C32 O33 P2 9.8(3) . . . . ?
C40 P2 O33 C32 -135.55(16) . . . . ?
C34 P2 O33 C32 117.92(17) . . . . ?
Fe1 P2 O33 C32 -13.18(17) . . . . ?
O33 P2 C34 C35 -117.2(2) . . . . ?
C40 P2 C34 C35 136.6(2) . . . . ?
Fe1 P2 C34 C35 4.1(2) . . . . ?
O33 P2 C34 C39 62.7(2) . . . . ?
C40 P2 C34 C39 -43.6(2) . . . . ?
Fe1 P2 C34 C39 -176.11(19) . . . . ?
C39 C34 C35 C36 0.1(4) . . . . ?
P2 C34 C35 C36 179.9(2) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C34 -0.8(5) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
P2 C34 C39 C38 -179.1(3) . . . . ?
O33 P2 C40 C41 -160.7(2) . . . . ?
C34 P2 C40 C41 -53.5(2) . . . . ?
Fe1 P2 C40 C41 82.9(2) . . . . ?
O33 P2 C40 C45 27.8(2) . . . . ?
C34 P2 C40 C45 134.9(2) . . . . ?
Fe1 P2 C40 C45 -88.6(2) . . . . ?
C45 C40 C41 C42 -0.4(4) . . . . ?
P2 C40 C41 C42 -172.4(3) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C41 C40 C45 C44 0.4(4) . . . . ?
P2 C40 C45 C44 171.9(2) . . . . ?
C43 C44 C45 C40 0.1(5) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SQD224                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_SQD243
_database_code_depnum_ccdc_archive 'CCDC 1469697'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2014-05-26T10:05:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H64 Fe2 O8 P4'
_chemical_formula_sum            'C40 H64 Fe2 O8 P4'
_chemical_formula_weight         908.49
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   10.7668(3)
_cell_length_b                   14.0935(4)
_cell_length_c                   14.9686(5)
_cell_angle_alpha                82.898(2)
_cell_angle_beta                 87.596(2)
_cell_angle_gamma                90.002(2)
_cell_volume                     2251.92(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8181
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.861


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_number            22194
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             10169
_reflns_number_gt                8518
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0391P)²+1.3037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10169
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.00015(3) 0.28317(2) 0.241295(19) 0.01614(7) Uani 1 1 d . . .
P1 P 0.11129(5) 0.23108(4) 0.13166(3) 0.01826(11) Uani 1 1 d . . .
P2 P -0.04711(5) 0.37627(4) 0.34404(3) 0.01780(11) Uani 1 1 d . . .
C1 C 0.00480(19) 0.18040(15) 0.32537(14) 0.0214(4) Uani 1 1 d . . .
O2 O 0.00615(17) 0.11765(12) 0.38199(11) 0.0353(4) Uani 1 1 d . . .
C3 C -0.1497(2) 0.26771(17) 0.19963(15) 0.0265(5) Uani 1 1 d . . .
O4 O -0.24580(16) 0.26129(15) 0.17036(13) 0.0448(5) Uani 1 1 d . . .
C5 C 0.1404(2) 0.10188(16) 0.13176(15) 0.0259(5) Uani 1 1 d . . .
H5 H 0.1795 0.0921 0.0718 0.031 Uiso 1 1 calc R . .
C6 C 0.0208(2) 0.04272(17) 0.14570(19) 0.0366(6) Uani 1 1 d . . .
H6A H 0.0389 -0.0236 0.1366 0.055 Uiso 1 1 calc R . .
H6B H -0.0397 0.0692 0.1023 0.055 Uiso 1 1 calc R . .
H6C H -0.0136 0.0447 0.2071 0.055 Uiso 1 1 calc R . .
C7 C 0.2329(2) 0.06848(18) 0.20446(17) 0.0333(5) Uani 1 1 d . . .
H7A H 0.1997 0.0828 0.2632 0.05 Uiso 1 1 calc R . .
H7B H 0.3124 0.1019 0.19 0.05 Uiso 1 1 calc R . .
H7C H 0.2456 -0.0006 0.2065 0.05 Uiso 1 1 calc R . .
C8 C 0.0894(2) 0.27395(16) 0.01257(14) 0.0255(5) Uani 1 1 d . . .
H8 H 0.1658 0.2562 -0.0218 0.031 Uiso 1 1 calc R . .
C9 C -0.0203(3) 0.2272(2) -0.02651(17) 0.0412(6) Uani 1 1 d . . .
H9A H -0.0962 0.2367 0.0097 0.062 Uiso 1 1 calc R . .
H9B H -0.0048 0.1585 -0.0256 0.062 Uiso 1 1 calc R . .
H9C H -0.0303 0.2562 -0.0887 0.062 Uiso 1 1 calc R . .
C10 C 0.0798(3) 0.38285(19) -0.00323(18) 0.0494(8) Uani 1 1 d . . .
H10A H 0.0837 0.4043 -0.0681 0.074 Uiso 1 1 calc R . .
H10B H 0.1489 0.4113 0.0249 0.074 Uiso 1 1 calc R . .
H10C H 0.0008 0.4028 0.0234 0.074 Uiso 1 1 calc R . .
O11 O 0.25534(13) 0.27022(11) 0.13755(10) 0.0243(3) Uani 1 1 d . . .
C12 C 0.27392(19) 0.31337(15) 0.21502(14) 0.0204(4) Uani 1 1 d . . .
C13 C 0.3931(2) 0.34055(16) 0.23376(16) 0.0261(5) Uani 1 1 d . . .
H13 H 0.4629 0.3279 0.1962 0.031 Uiso 1 1 calc R . .
C14 C 0.4064(2) 0.38696(17) 0.30972(17) 0.0302(5) Uani 1 1 d . . .
H14 H 0.4869 0.4064 0.3241 0.036 Uiso 1 1 calc R . .
C15 C 0.3048(2) 0.40557(17) 0.36501(16) 0.0283(5) Uani 1 1 d . . .
H15 H 0.3147 0.4382 0.4162 0.034 Uiso 1 1 calc R . .
C16 C 0.18821(19) 0.37512(15) 0.34332(14) 0.0215(4) Uani 1 1 d . . .
C17 C 0.16906(19) 0.32727(14) 0.26903(14) 0.0186(4) Uani 1 1 d . . .
O18 O 0.08253(14) 0.39326(11) 0.39615(10) 0.0238(3) Uani 1 1 d . . .
C19 C -0.0941(2) 0.50093(15) 0.31082(15) 0.0267(5) Uani 1 1 d . . .
H19 H -0.1135 0.5307 0.367 0.032 Uiso 1 1 calc R . .
C20 C -0.2110(2) 0.50634(19) 0.2555(2) 0.0426(7) Uani 1 1 d . . .
H20A H -0.2318 0.5735 0.2374 0.064 Uiso 1 1 calc R . .
H20B H -0.2804 0.4748 0.2921 0.064 Uiso 1 1 calc R . .
H20C H -0.1957 0.4742 0.2017 0.064 Uiso 1 1 calc R . .
C21 C 0.0121(2) 0.55784(17) 0.25849(17) 0.0350(6) Uani 1 1 d . . .
H21A H 0.0354 0.5282 0.2044 0.053 Uiso 1 1 calc R . .
H21B H 0.0839 0.5582 0.2966 0.053 Uiso 1 1 calc R . .
H21C H -0.0149 0.6237 0.2409 0.053 Uiso 1 1 calc R . .
C22 C -0.1482(2) 0.32974(16) 0.44149(14) 0.0258(5) Uani 1 1 d . . .
H22 H -0.1077 0.2699 0.4689 0.031 Uiso 1 1 calc R . .
C23 C -0.1571(4) 0.3947(2) 0.5152(2) 0.0804(14) Uani 1 1 d . . .
H23A H -0.2077 0.4506 0.4953 0.121 Uiso 1 1 calc R . .
H23B H -0.0736 0.4157 0.5278 0.121 Uiso 1 1 calc R . .
H23C H -0.1959 0.3598 0.5699 0.121 Uiso 1 1 calc R . .
C24 C -0.2756(3) 0.2993(3) 0.4143(2) 0.0697(12) Uani 1 1 d . . .
H24A H -0.3202 0.2643 0.4666 0.105 Uiso 1 1 calc R . .
H24B H -0.2653 0.2579 0.3665 0.105 Uiso 1 1 calc R . .
H24C H -0.3231 0.3561 0.3922 0.105 Uiso 1 1 calc R . .
H1 H 0.001(3) 0.370(2) 0.1775(19) 0.046(8) Uiso 1 1 d . . .
Fe2 Fe 0.51040(3) -0.21525(2) 0.257718(19) 0.01878(8) Uani 1 1 d . . .
P3 P 0.56140(5) -0.13492(4) 0.36691(4) 0.01906(11) Uani 1 1 d . . .
P4 P 0.39691(5) -0.26184(4) 0.15286(4) 0.02038(12) Uani 1 1 d . . .
C31 C 0.6618(2) -0.22053(18) 0.20632(16) 0.0305(5) Uani 1 1 d . . .
O32 O 0.75972(16) -0.22057(16) 0.17370(13) 0.0469(5) Uani 1 1 d . . .
C33 C 0.5090(2) -0.32918(16) 0.32703(15) 0.0243(5) Uani 1 1 d . . .
O34 O 0.50773(19) -0.40058(12) 0.37257(13) 0.0419(5) Uani 1 1 d . . .
C35 C 0.6487(2) -0.19929(16) 0.45889(15) 0.0259(5) Uani 1 1 d . . .
H35 H 0.5928 -0.2524 0.4871 0.031 Uiso 1 1 calc R . .
C36 C 0.7660(2) -0.24799(18) 0.42419(17) 0.0335(5) Uani 1 1 d . . .
H36A H 0.8227 -0.1993 0.3927 0.05 Uiso 1 1 calc R . .
H36B H 0.7426 -0.2927 0.3826 0.05 Uiso 1 1 calc R . .
H36C H 0.8075 -0.2829 0.4752 0.05 Uiso 1 1 calc R . .
C37 C 0.6765(3) -0.1395(2) 0.53454(19) 0.0493(8) Uani 1 1 d . . .
H37A H 0.7018 -0.1818 0.5875 0.074 Uiso 1 1 calc R . .
H37B H 0.6017 -0.1045 0.5503 0.074 Uiso 1 1 calc R . .
H37C H 0.7437 -0.094 0.5142 0.074 Uiso 1 1 calc R . .
C38 C 0.6268(2) -0.01331(16) 0.34467(16) 0.0275(5) Uani 1 1 d . . .
H38 H 0.6289 0.0129 0.4037 0.033 Uiso 1 1 calc R . .
C39 C 0.5430(2) 0.05203(17) 0.28382(17) 0.0340(5) Uani 1 1 d . . .
H39A H 0.5692 0.1187 0.2832 0.051 Uiso 1 1 calc R . .
H39B H 0.4566 0.0446 0.307 0.051 Uiso 1 1 calc R . .
H39C H 0.5495 0.0345 0.2224 0.051 Uiso 1 1 calc R . .
C40 C 0.7592(2) -0.0102(2) 0.3041(2) 0.0512(8) Uani 1 1 d . . .
H40A H 0.7622 -0.0432 0.2501 0.077 Uiso 1 1 calc R . .
H40B H 0.8151 -0.042 0.3483 0.077 Uiso 1 1 calc R . .
H40C H 0.7854 0.0565 0.2878 0.077 Uiso 1 1 calc R . .
O41 O 0.43126(13) -0.11107(11) 0.42299(10) 0.0226(3) Uani 1 1 d . . .
C42 C 0.32438(19) -0.13508(15) 0.38014(14) 0.0203(4) Uani 1 1 d . . .
C43 C 0.2086(2) -0.11072(15) 0.41413(15) 0.0241(4) Uani 1 1 d . . .
H43 H 0.2007 -0.0779 0.4658 0.029 Uiso 1 1 calc R . .
C44 C 0.1045(2) -0.13571(16) 0.37026(16) 0.0264(5) Uani 1 1 d . . .
H44 H 0.0242 -0.1197 0.3925 0.032 Uiso 1 1 calc R . .
C45 C 0.1151(2) -0.18361(16) 0.29466(16) 0.0254(5) Uani 1 1 d . . .
H45 H 0.0436 -0.2007 0.265 0.03 Uiso 1 1 calc R . .
C46 C 0.23420(19) -0.20580(15) 0.26375(14) 0.0208(4) Uani 1 1 d . . .
C47 C 0.34142(18) -0.18309(14) 0.30487(14) 0.0181(4) Uani 1 1 d . . .
O48 O 0.24908(13) -0.25317(11) 0.18703(10) 0.0245(3) Uani 1 1 d . . .
C49 C 0.3957(2) -0.19356(17) 0.03940(15) 0.0277(5) Uani 1 1 d . . .
H49 H 0.3463 -0.231 0.0006 0.033 Uiso 1 1 calc R . .
C50 C 0.3331(2) -0.09619(18) 0.04171(18) 0.0363(6) Uani 1 1 d . . .
H50A H 0.381 -0.0574 0.0782 0.054 Uiso 1 1 calc R . .
H50B H 0.2485 -0.1056 0.0682 0.054 Uiso 1 1 calc R . .
H50C H 0.3296 -0.0633 -0.0198 0.054 Uiso 1 1 calc R . .
C51 C 0.5273(3) -0.1798(2) -0.00391(19) 0.0480(7) Uani 1 1 d . . .
H51A H 0.5224 -0.1489 -0.066 0.072 Uiso 1 1 calc R . .
H51B H 0.5674 -0.2422 -0.004 0.072 Uiso 1 1 calc R . .
H51C H 0.576 -0.1396 0.0306 0.072 Uiso 1 1 calc R . .
C52 C 0.4000(2) -0.38905(16) 0.13604(16) 0.0292(5) Uani 1 1 d . . .
H52 H 0.3838 -0.4257 0.197 0.035 Uiso 1 1 calc R . .
C53 C 0.2983(2) -0.41944(18) 0.07697(19) 0.0388(6) Uani 1 1 d . . .
H53A H 0.3164 -0.3927 0.0142 0.058 Uiso 1 1 calc R . .
H53B H 0.2178 -0.3957 0.0975 0.058 Uiso 1 1 calc R . .
H53C H 0.2954 -0.4894 0.0814 0.058 Uiso 1 1 calc R . .
C54 C 0.5283(3) -0.4208(2) 0.1032(2) 0.0473(8) Uani 1 1 d . . .
H54A H 0.531 -0.4908 0.1086 0.071 Uiso 1 1 calc R . .
H54B H 0.5922 -0.3975 0.1399 0.071 Uiso 1 1 calc R . .
H54C H 0.5438 -0.3945 0.04 0.071 Uiso 1 1 calc R . .
H2 H 0.509(2) -0.1134(19) 0.2002(18) 0.041(8) 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
Fe1 C3 1.777(2) . ?
Fe1 C1 1.800(2) . ?
Fe1 C17 1.998(2) . ?
Fe1 P2 2.1861(6) . ?
Fe1 P1 2.1903(6) . ?
Fe1 H1 1.45(3) . ?
P1 O11 1.6556(15) . ?
P1 C8 1.835(2) . ?
P1 C5 1.848(2) . ?
P2 O18 1.6587(15) . ?
P2 C22 1.837(2) . ?
P2 C19 1.843(2) . ?
C1 O2 1.147(3) . ?
C3 O4 1.148(3) . ?
C5 C6 1.527(3) . ?
C5 C7 1.537(3) . ?
C5 H5 1 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.524(3) . ?
C8 C10 1.528(3) . ?
C8 H8 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
O11 C12 1.396(2) . ?
C12 C17 1.389(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.95 . ?
C14 C15 1.388(3) . ?
C14 H14 0.95 . ?
C15 C16 1.391(3) . ?
C15 H15 0.95 . ?
C16 C17 1.392(3) . ?
C16 O18 1.400(2) . ?
C19 C21 1.527(3) . ?
C19 C20 1.532(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.518(4) . ?
C22 C24 1.523(4) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
Fe2 C31 1.778(2) . ?
Fe2 C33 1.801(2) . ?
Fe2 C47 1.996(2) . ?
Fe2 P3 2.1880(6) . ?
Fe2 P4 2.1918(6) . ?
Fe2 H2 1.58(3) . ?
P3 O41 1.6590(15) . ?
P3 C38 1.839(2) . ?
P3 C35 1.844(2) . ?
P4 O48 1.6604(16) . ?
P4 C52 1.841(2) . ?
P4 C49 1.846(2) . ?
C31 O32 1.143(3) . ?
C33 O34 1.143(3) . ?
C35 C37 1.532(3) . ?
C35 C36 1.540(3) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C40 1.525(3) . ?
C38 C39 1.534(3) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
O41 C42 1.402(2) . ?
C42 C43 1.386(3) . ?
C42 C47 1.390(3) . ?
C43 C44 1.390(3) . ?
C43 H43 0.95 . ?
C44 C45 1.388(3) . ?
C44 H44 0.95 . ?
C45 C46 1.394(3) . ?
C45 H45 0.95 . ?
C46 C47 1.386(3) . ?
C46 O48 1.402(3) . ?
C49 C50 1.533(3) . ?
C49 C51 1.535(3) . ?
C49 H49 1 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 C53 1.530(3) . ?
C52 C54 1.532(4) . ?
C52 H52 1 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?


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
C3 Fe1 C1 100.06(10) . . ?
C3 Fe1 C17 167.25(10) . . ?
C1 Fe1 C17 92.67(9) . . ?
C3 Fe1 P2 99.74(7) . . ?
C1 Fe1 P2 91.25(7) . . ?
C17 Fe1 P2 79.15(6) . . ?
C3 Fe1 P1 98.37(7) . . ?
C1 Fe1 P1 100.26(7) . . ?
C17 Fe1 P1 79.86(6) . . ?
P2 Fe1 P1 156.46(2) . . ?
C3 Fe1 H1 83.0(11) . . ?
C1 Fe1 H1 176.2(11) . . ?
C17 Fe1 H1 84.3(11) . . ?
P2 Fe1 H1 85.9(11) . . ?
P1 Fe1 H1 81.5(11) . . ?
O11 P1 C8 97.99(9) . . ?
O11 P1 C5 100.11(9) . . ?
C8 P1 C5 103.62(10) . . ?
O11 P1 Fe1 107.39(6) . . ?
C8 P1 Fe1 122.60(8) . . ?
C5 P1 Fe1 120.56(8) . . ?
O18 P2 C22 99.62(9) . . ?
O18 P2 C19 100.63(9) . . ?
C22 P2 C19 106.79(10) . . ?
O18 P2 Fe1 106.81(6) . . ?
C22 P2 Fe1 119.02(8) . . ?
C19 P2 Fe1 120.25(8) . . ?
O2 C1 Fe1 176.74(19) . . ?
O4 C3 Fe1 177.1(2) . . ?
C6 C5 C7 110.9(2) . . ?
C6 C5 P1 112.31(16) . . ?
C7 C5 P1 109.33(16) . . ?
C6 C5 H5 108 . . ?
C7 C5 H5 108 . . ?
P1 C5 H5 108 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.9(2) . . ?
C9 C8 P1 113.58(17) . . ?
C10 C8 P1 111.49(16) . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
P1 C8 H8 106.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 O11 P1 113.19(13) . . ?
C17 C12 C13 123.75(19) . . ?
C17 C12 O11 116.71(17) . . ?
C13 C12 O11 119.54(19) . . ?
C12 C13 C14 117.5(2) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 H15 121 . . ?
C16 C15 H15 121 . . ?
C15 C16 C17 123.1(2) . . ?
C15 C16 O18 120.35(18) . . ?
C17 C16 O18 116.58(18) . . ?
C12 C17 C16 115.98(18) . . ?
C12 C17 Fe1 122.27(15) . . ?
C16 C17 Fe1 121.75(16) . . ?
C16 O18 P2 111.56(12) . . ?
C21 C19 C20 110.4(2) . . ?
C21 C19 P2 110.68(16) . . ?
C20 C19 P2 111.65(17) . . ?
C21 C19 H19 108 . . ?
C20 C19 H19 108 . . ?
P2 C19 H19 108 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 112.3(3) . . ?
C23 C22 P2 113.95(19) . . ?
C24 C22 P2 112.50(17) . . ?
C23 C22 H22 105.8 . . ?
C24 C22 H22 105.8 . . ?
P2 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 Fe2 C33 98.79(11) . . ?
C31 Fe2 C47 168.98(10) . . ?
C33 Fe2 C47 92.06(9) . . ?
C31 Fe2 P3 97.02(8) . . ?
C33 Fe2 P3 94.18(7) . . ?
C47 Fe2 P3 80.12(6) . . ?
C31 Fe2 P4 100.74(8) . . ?
C33 Fe2 P4 95.52(7) . . ?
C47 Fe2 P4 80.05(6) . . ?
P3 Fe2 P4 158.18(3) . . ?
C31 Fe2 H2 83.0(10) . . ?
C33 Fe2 H2 177.6(10) . . ?
C47 Fe2 H2 86.1(10) . . ?
P3 Fe2 H2 84.0(9) . . ?
P4 Fe2 H2 85.7(10) . . ?
O41 P3 C38 99.07(9) . . ?
O41 P3 C35 100.37(9) . . ?
C38 P3 C35 107.07(10) . . ?
O41 P3 Fe2 107.51(5) . . ?
C38 P3 Fe2 121.84(8) . . ?
C35 P3 Fe2 117.21(7) . . ?
O48 P4 C52 99.44(10) . . ?
O48 P4 C49 100.95(9) . . ?
C52 P4 C49 106.30(11) . . ?
O48 P4 Fe2 107.18(6) . . ?
C52 P4 Fe2 118.25(8) . . ?
C49 P4 Fe2 121.08(8) . . ?
O32 C31 Fe2 177.5(2) . . ?
O34 C33 Fe2 178.6(2) . . ?
C37 C35 C36 112.0(2) . . ?
C37 C35 P3 114.12(17) . . ?
C36 C35 P3 112.55(16) . . ?
C37 C35 H35 105.8 . . ?
C36 C35 H35 105.8 . . ?
P3 C35 H35 105.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 110.0(2) . . ?
C40 C38 P3 113.36(17) . . ?
C39 C38 P3 110.79(16) . . ?
C40 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
P3 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 O41 P3 112.65(12) . . ?
C43 C42 C47 123.45(19) . . ?
C43 C42 O41 119.35(18) . . ?
C47 C42 O41 117.20(18) . . ?
C42 C43 C44 118.0(2) . . ?
C42 C43 H43 121 . . ?
C44 C43 H43 121 . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 117.7(2) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 123.4(2) . . ?
C47 C46 O48 117.04(18) . . ?
C45 C46 O48 119.54(18) . . ?
C46 C47 C42 115.98(19) . . ?
C46 C47 Fe2 122.11(15) . . ?
C42 C47 Fe2 121.90(15) . . ?
C46 O48 P4 112.85(13) . . ?
C50 C49 C51 109.9(2) . . ?
C50 C49 P4 111.45(16) . . ?
C51 C49 P4 111.76(17) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
P4 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 111.0(2) . . ?
C53 C52 P4 114.61(17) . . ?
C54 C52 P4 112.52(17) . . ?
C53 C52 H52 106 . . ?
C54 C52 H52 106 . . ?
P4 C52 H52 106 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Fe1 P1 O11 161.96(10) . . . . ?
C1 Fe1 P1 O11 -96.15(9) . . . . ?
C17 Fe1 P1 O11 -5.25(8) . . . . ?
P2 Fe1 P1 O11 21.95(9) . . . . ?
C3 Fe1 P1 C8 50.05(12) . . . . ?
C1 Fe1 P1 C8 151.94(11) . . . . ?
C17 Fe1 P1 C8 -117.16(11) . . . . ?
P2 Fe1 P1 C8 -89.96(11) . . . . ?
C3 Fe1 P1 C5 -84.55(12) . . . . ?
C1 Fe1 P1 C5 17.34(11) . . . . ?
C17 Fe1 P1 C5 108.24(10) . . . . ?
P2 Fe1 P1 C5 135.44(10) . . . . ?
C3 Fe1 P2 O18 176.32(10) . . . . ?
C1 Fe1 P2 O18 75.90(9) . . . . ?
C17 Fe1 P2 O18 -16.58(8) . . . . ?
P1 Fe1 P2 O18 -43.85(9) . . . . ?
C3 Fe1 P2 C22 64.77(12) . . . . ?
C1 Fe1 P2 C22 -35.65(11) . . . . ?
C17 Fe1 P2 C22 -128.13(10) . . . . ?
P1 Fe1 P2 C22 -155.40(10) . . . . ?
C3 Fe1 P2 C19 -70.14(12) . . . . ?
C1 Fe1 P2 C19 -170.56(11) . . . . ?
C17 Fe1 P2 C19 96.96(11) . . . . ?
P1 Fe1 P2 C19 69.69(11) . . . . ?
C3 Fe1 C1 O2 -98(3) . . . . ?
C17 Fe1 C1 O2 81(3) . . . . ?
P2 Fe1 C1 O2 2(3) . . . . ?
P1 Fe1 C1 O2 161(3) . . . . ?
C1 Fe1 C3 O4 18E1(10) . . . . ?
C17 Fe1 C3 O4 0(5) . . . . ?
P2 Fe1 C3 O4 84(4) . . . . ?
P1 Fe1 C3 O4 -81(4) . . . . ?
O11 P1 C5 C6 168.51(17) . . . . ?
C8 P1 C5 C6 -90.63(18) . . . . ?
Fe1 P1 C5 C6 51.26(19) . . . . ?
O11 P1 C5 C7 44.95(17) . . . . ?
C8 P1 C5 C7 145.81(16) . . . . ?
Fe1 P1 C5 C7 -72.30(17) . . . . ?
O11 P1 C8 C9 163.41(18) . . . . ?
C5 P1 C8 C9 60.9(2) . . . . ?
Fe1 P1 C8 C9 -79.97(19) . . . . ?
O11 P1 C8 C10 -70.4(2) . . . . ?
C5 P1 C8 C10 -172.93(19) . . . . ?
Fe1 P1 C8 C10 46.2(2) . . . . ?
C8 P1 O11 C12 136.12(15) . . . . ?
C5 P1 O11 C12 -118.41(15) . . . . ?
Fe1 P1 O11 C12 8.24(15) . . . . ?
P1 O11 C12 C17 -7.3(2) . . . . ?
P1 O11 C12 C13 173.27(16) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
O11 C12 C13 C14 177.3(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 O18 -179.1(2) . . . . ?
C13 C12 C17 C16 2.8(3) . . . . ?
O11 C12 C17 C16 -176.58(18) . . . . ?
C13 C12 C17 Fe1 -178.02(17) . . . . ?
O11 C12 C17 Fe1 2.6(3) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
O18 C16 C17 C12 177.33(18) . . . . ?
C15 C16 C17 Fe1 179.15(17) . . . . ?
O18 C16 C17 Fe1 -1.8(3) . . . . ?
C3 Fe1 C17 C12 -80.9(5) . . . . ?
C1 Fe1 C17 C12 102.10(18) . . . . ?
P2 Fe1 C17 C12 -167.14(18) . . . . ?
P1 Fe1 C17 C12 2.15(16) . . . . ?
C3 Fe1 C17 C16 98.2(4) . . . . ?
C1 Fe1 C17 C16 -78.80(18) . . . . ?
P2 Fe1 C17 C16 11.96(16) . . . . ?
P1 Fe1 C17 C16 -178.76(18) . . . . ?
C15 C16 O18 P2 165.32(17) . . . . ?
C17 C16 O18 P2 -13.7(2) . . . . ?
C22 P2 O18 C16 145.49(14) . . . . ?
C19 P2 O18 C16 -105.24(15) . . . . ?
Fe1 P2 O18 C16 21.07(14) . . . . ?
O18 P2 C19 C21 53.45(18) . . . . ?
C22 P2 C19 C21 157.00(16) . . . . ?
Fe1 P2 C19 C21 -63.31(18) . . . . ?
O18 P2 C19 C20 176.93(17) . . . . ?
C22 P2 C19 C20 -79.52(19) . . . . ?
Fe1 P2 C19 C20 60.17(19) . . . . ?
O18 P2 C22 C23 55.1(3) . . . . ?
C19 P2 C22 C23 -49.2(3) . . . . ?
Fe1 P2 C22 C23 170.5(2) . . . . ?
O18 P2 C22 C24 -175.6(2) . . . . ?
C19 P2 C22 C24 80.1(2) . . . . ?
Fe1 P2 C22 C24 -60.2(2) . . . . ?
C31 Fe2 P3 O41 175.31(10) . . . . ?
C33 Fe2 P3 O41 -85.29(9) . . . . ?
C47 Fe2 P3 O41 6.07(8) . . . . ?
P4 Fe2 P3 O41 30.95(10) . . . . ?
C31 Fe2 P3 C38 62.33(12) . . . . ?
C33 Fe2 P3 C38 161.73(11) . . . . ?
C47 Fe2 P3 C38 -106.91(11) . . . . ?
P4 Fe2 P3 C38 -82.03(11) . . . . ?
C31 Fe2 P3 C35 -72.71(12) . . . . ?
C33 Fe2 P3 C35 26.69(11) . . . . ?
C47 Fe2 P3 C35 118.05(11) . . . . ?
P4 Fe2 P3 C35 142.93(10) . . . . ?
C31 Fe2 P4 O48 -175.77(10) . . . . ?
C33 Fe2 P4 O48 84.17(9) . . . . ?
C47 Fe2 P4 O48 -6.95(8) . . . . ?
P3 Fe2 P4 O48 -31.83(10) . . . . ?
C31 Fe2 P4 C52 73.06(13) . . . . ?
C33 Fe2 P4 C52 -26.99(12) . . . . ?
C47 Fe2 P4 C52 -118.11(11) . . . . ?
P3 Fe2 P4 C52 -143.00(11) . . . . ?
C31 Fe2 P4 C49 -61.04(12) . . . . ?
C33 Fe2 P4 C49 -161.09(11) . . . . ?
C47 Fe2 P4 C49 107.79(11) . . . . ?
P3 Fe2 P4 C49 82.90(11) . . . . ?
C33 Fe2 C31 O32 -138(5) . . . . ?
C47 Fe2 C31 O32 32(6) . . . . ?
P3 Fe2 C31 O32 -43(5) . . . . ?
P4 Fe2 C31 O32 125(5) . . . . ?
C31 Fe2 C33 O34 119(8) . . . . ?
C47 Fe2 C33 O34 -59(8) . . . . ?
P3 Fe2 C33 O34 21(8) . . . . ?
P4 Fe2 C33 O34 -139(8) . . . . ?
O41 P3 C35 C37 -61.8(2) . . . . ?
C38 P3 C35 C37 41.2(2) . . . . ?
Fe2 P3 C35 C37 -177.72(18) . . . . ?
O41 P3 C35 C36 169.12(16) . . . . ?
C38 P3 C35 C36 -87.94(18) . . . . ?
Fe2 P3 C35 C36 53.16(18) . . . . ?
O41 P3 C38 C40 171.8(2) . . . . ?
C35 P3 C38 C40 68.0(2) . . . . ?
Fe2 P3 C38 C40 -70.9(2) . . . . ?
O41 P3 C38 C39 -63.96(18) . . . . ?
C35 P3 C38 C39 -167.83(17) . . . . ?
Fe2 P3 C38 C39 53.27(19) . . . . ?
C38 P3 O41 C42 119.14(15) . . . . ?
C35 P3 O41 C42 -131.51(14) . . . . ?
Fe2 P3 O41 C42 -8.48(14) . . . . ?
P3 O41 C42 C43 -173.69(16) . . . . ?
P3 O41 C42 C47 6.5(2) . . . . ?
C47 C42 C43 C44 -0.1(3) . . . . ?
O41 C42 C43 C44 -179.85(19) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C44 C45 C46 O48 -179.28(19) . . . . ?
C45 C46 C47 C42 -0.5(3) . . . . ?
O48 C46 C47 C42 179.22(18) . . . . ?
C45 C46 C47 Fe2 -179.47(16) . . . . ?
O48 C46 C47 Fe2 0.3(3) . . . . ?
C43 C42 C47 C46 0.3(3) . . . . ?
O41 C42 C47 C46 -179.90(17) . . . . ?
C43 C42 C47 Fe2 179.29(16) . . . . ?
O41 C42 C47 Fe2 -0.9(3) . . . . ?
C31 Fe2 C47 C46 99.6(5) . . . . ?
C33 Fe2 C47 C46 -90.76(18) . . . . ?
P3 Fe2 C47 C46 175.36(18) . . . . ?
P4 Fe2 C47 C46 4.49(16) . . . . ?
C31 Fe2 C47 C42 -79.3(5) . . . . ?
C33 Fe2 C47 C42 90.35(18) . . . . ?
P3 Fe2 C47 C42 -3.53(16) . . . . ?
P4 Fe2 C47 C42 -174.40(18) . . . . ?
C47 C46 O48 P4 -6.8(2) . . . . ?
C45 C46 O48 P4 172.96(16) . . . . ?
C52 P4 O48 C46 132.98(15) . . . . ?
C49 P4 O48 C46 -118.25(15) . . . . ?
Fe2 P4 O48 C46 9.36(15) . . . . ?
O48 P4 C49 C50 49.65(19) . . . . ?
C52 P4 C49 C50 152.97(17) . . . . ?
Fe2 P4 C49 C50 -68.25(19) . . . . ?
O48 P4 C49 C51 173.05(18) . . . . ?
C52 P4 C49 C51 -83.6(2) . . . . ?
Fe2 P4 C49 C51 55.2(2) . . . . ?
O48 P4 C52 C53 51.8(2) . . . . ?
C49 P4 C52 C53 -52.6(2) . . . . ?
Fe2 P4 C52 C53 167.26(16) . . . . ?
O48 P4 C52 C54 179.92(18) . . . . ?
C49 P4 C52 C54 75.5(2) . . . . ?
Fe2 P4 C52 C54 -64.7(2) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SQD243                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_SQD246
_database_code_depnum_ccdc_archive 'CCDC 1469698'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2014-06-05T15:01:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H24 Fe2 O10 P2'
_chemical_formula_sum            'C38 H24 Fe2 O10 P2'
_chemical_formula_weight         814.21
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.8597(6)
_cell_length_b                   12.2680(6)
_cell_length_c                   14.2690(7)
_cell_angle_alpha                65.773(2)
_cell_angle_beta                 80.922(3)
_cell_angle_gamma                77.876(3)
_cell_volume                     1845.02(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.39
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.894


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_number            22534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             8324
_reflns_number_gt                6362
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.2207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8324
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.105
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.03486(3) 0.27591(3) 0.10711(3) 0.02257(10) Uani 1 1 d . . .
Fe2 Fe 0.37219(3) -0.36291(3) 0.32057(3) 0.02476(11) Uani 1 1 d . . .
P3 P 0.45259(6) -0.23591(5) 0.17755(4) 0.01905(14) Uani 1 1 d . . .
P4 P -0.04233(6) 0.16928(5) 0.27462(5) 0.01880(14) Uani 1 1 d . . .
C1 C -0.0505(3) 0.3592(2) -0.0278(2) 0.0360(7) Uani 1 1 d . . .
O2 O -0.0645(2) 0.41172(18) -0.11387(15) 0.0568(7) Uani 1 1 d . . .
C3 C -0.0439(2) 0.1403(2) 0.09215(19) 0.0294(6) Uani 1 1 d . . .
O4 O -0.0485(2) 0.05371(18) 0.08108(15) 0.0491(6) Uani 1 1 d . . .
C5 C 0.1087(3) 0.3077(2) 0.0959(2) 0.0327(6) Uani 1 1 d . . .
O6 O 0.2000(2) 0.3314(2) 0.08410(17) 0.0535(6) Uani 1 1 d . . .
C7 C -0.1517(3) 0.3798(2) 0.13445(19) 0.0298(6) Uani 1 1 d . . .
O8 O -0.2272(2) 0.44726(18) 0.15087(16) 0.0495(6) Uani 1 1 d . . .
C11 C -0.1708(2) 0.0988(2) 0.32712(17) 0.0208(5) Uani 1 1 d . . .
C12 C -0.1732(2) -0.0157(2) 0.3292(2) 0.0286(6) Uani 1 1 d . . .
H12 H -0.1059 -0.0588 0.3065 0.034 Uiso 1 1 calc R . .
C13 C -0.2735(3) -0.0666(2) 0.3643(2) 0.0339(7) Uani 1 1 d . . .
H13 H -0.2748 -0.1443 0.3653 0.041 Uiso 1 1 calc R . .
C14 C -0.3718(3) -0.0048(2) 0.3979(2) 0.0326(6) Uani 1 1 d . . .
H14 H -0.4398 -0.0407 0.4233 0.039 Uiso 1 1 calc R . .
C15 C -0.3708(2) 0.1100(2) 0.39447(19) 0.0299(6) Uani 1 1 d . . .
H15 H -0.4387 0.1532 0.4161 0.036 Uiso 1 1 calc R . .
C16 C -0.2708(2) 0.1613(2) 0.35956(18) 0.0255(6) Uani 1 1 d . . .
H16 H -0.2703 0.2395 0.3577 0.031 Uiso 1 1 calc R . .
C19 C 0.4078(2) 0.0218(2) 0.2317(2) 0.0309(6) Uani 1 1 d . . .
H19 H 0.4886 0.0158 0.2125 0.037 Uiso 1 1 calc R . .
C21 C -0.0317(2) 0.2446(2) 0.35862(18) 0.0202(5) Uani 1 1 d . . .
C22 C -0.0579(3) 0.1892(2) 0.46430(19) 0.0289(6) Uani 1 1 d . . .
H22 H -0.0873 0.1149 0.4921 0.035 Uiso 1 1 calc R . .
C23 C -0.0413(3) 0.2420(2) 0.5294(2) 0.0351(7) Uani 1 1 d . . .
H23 H -0.0607 0.2046 0.6014 0.042 Uiso 1 1 calc R . .
C24 C 0.0035(3) 0.3487(2) 0.4896(2) 0.0381(7) Uani 1 1 d . . .
H24 H 0.0168 0.3835 0.5345 0.046 Uiso 1 1 calc R . .
C25 C 0.0288(3) 0.4049(2) 0.3850(2) 0.0370(7) Uani 1 1 d . . .
H25 H 0.0587 0.4789 0.3578 0.044 Uiso 1 1 calc R . .
C26 C 0.0107(3) 0.3536(2) 0.3190(2) 0.0294(6) Uani 1 1 d . . .
H26 H 0.0274 0.393 0.2467 0.035 Uiso 1 1 calc R . .
C31 C 0.3042(3) -0.4642(3) 0.4353(2) 0.0421(8) Uani 1 1 d . . .
O32 O 0.2598(2) -0.5296(2) 0.50716(17) 0.0704(8) Uani 1 1 d . . .
C33 C 0.4689(3) -0.4876(2) 0.30397(19) 0.0323(7) Uani 1 1 d . . .
O34 O 0.5296(2) -0.57168(18) 0.29745(16) 0.0540(6) Uani 1 1 d . . .
O36 O 0.14988(19) -0.28179(18) 0.22696(16) 0.0427(5) Uani 1 1 d . . .
C37 C 0.4169(3) -0.2925(2) 0.3934(2) 0.0394(7) Uani 1 1 d . . .
O38 O 0.4480(3) -0.2526(2) 0.44340(17) 0.0674(8) Uani 1 1 d . . .
C41 C 0.6037(2) -0.2256(2) 0.17615(18) 0.0220(5) Uani 1 1 d . . .
C42 C 0.6736(2) -0.3087(2) 0.25218(19) 0.0287(6) Uani 1 1 d . . .
H42 H 0.6417 -0.3707 0.3094 0.034 Uiso 1 1 calc R . .
C43 C 0.7901(3) -0.3014(3) 0.2447(2) 0.0350(7) Uani 1 1 d . . .
H43 H 0.8379 -0.3593 0.2964 0.042 Uiso 1 1 calc R . .
C44 C 0.8369(2) -0.2114(2) 0.1634(2) 0.0327(6) Uani 1 1 d . . .
H44 H 0.9165 -0.2064 0.1593 0.039 Uiso 1 1 calc R . .
C45 C 0.7686(3) -0.1284(2) 0.0880(2) 0.0340(7) Uani 1 1 d . . .
H45 H 0.8012 -0.0663 0.0315 0.041 Uiso 1 1 calc R . .
C46 C 0.6525(2) -0.1346(2) 0.0935(2) 0.0304(6) Uani 1 1 d . . .
H46 H 0.6058 -0.0766 0.041 0.036 Uiso 1 1 calc R . .
C51 C 0.4494(2) -0.2593(2) 0.06041(17) 0.0208(5) Uani 1 1 d . . .
C52 C 0.5394(2) -0.3375(2) 0.03323(19) 0.0271(6) Uani 1 1 d . . .
H52 H 0.603 -0.3759 0.0746 0.032 Uiso 1 1 calc R . .
C53 C 0.5354(3) -0.3587(2) -0.0544(2) 0.0314(6) Uani 1 1 d . . .
H53 H 0.5956 -0.4134 -0.072 0.038 Uiso 1 1 calc R . .
C54 C 0.4446(3) -0.3010(2) -0.1159(2) 0.0332(7) Uani 1 1 d . . .
H54 H 0.443 -0.3152 -0.1763 0.04 Uiso 1 1 calc R . .
C55 C 0.3561(3) -0.2227(3) -0.0902(2) 0.0356(7) Uani 1 1 d . . .
H55 H 0.2942 -0.1823 -0.1333 0.043 Uiso 1 1 calc R . .
C56 C 0.3576(2) -0.2028(2) -0.0012(2) 0.0294(6) Uani 1 1 d . . .
H56 H 0.2956 -0.1505 0.0174 0.035 Uiso 1 1 calc R . .
O61 O 0.05308(15) 0.04507(13) 0.31531(12) 0.0215(4) Uani 1 1 d . . .
C62 C 0.1713(2) 0.0420(2) 0.28617(17) 0.0194(5) Uani 1 1 d . . .
C63 C 0.2381(2) 0.0943(2) 0.3221(2) 0.0298(6) Uani 1 1 d . . .
H63 H 0.2041 0.1353 0.366 0.036 Uiso 1 1 calc R . .
C64 C 0.3554(2) 0.0855(2) 0.2928(2) 0.0358(7) Uani 1 1 d . . .
H64 H 0.4013 0.1239 0.3148 0.043 Uiso 1 1 calc R . .
C65 C 0.2383(3) -0.3124(2) 0.2614(2) 0.0296(6) Uani 1 1 d . . .
C66 C 0.3388(2) -0.0325(2) 0.20001(18) 0.0213(5) Uani 1 1 d . . .
C67 C 0.2209(2) -0.02105(19) 0.22413(17) 0.0197(5) Uani 1 1 d . . .
H67 H 0.1743 -0.0556 0.1988 0.024 Uiso 1 1 calc R . .
O68 O 0.38749(15) -0.09426(14) 0.13584(12) 0.0226(4) Uani 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
Fe1 C7 1.787(3) . ?
Fe1 C3 1.788(3) . ?
Fe1 C1 1.790(3) . ?
Fe1 C5 1.793(3) . ?
Fe1 P4 2.2018(7) . ?
Fe2 C33 1.785(3) . ?
Fe2 C65 1.789(3) . ?
Fe2 C37 1.791(3) . ?
Fe2 C31 1.792(3) . ?
Fe2 P3 2.2140(7) . ?
P3 O68 1.6440(16) . ?
P3 C51 1.815(2) . ?
P3 C41 1.819(3) . ?
P4 O61 1.6420(17) . ?
P4 C11 1.814(3) . ?
P4 C21 1.820(2) . ?
C1 O2 1.150(3) . ?
C3 O4 1.150(3) . ?
C5 O6 1.149(3) . ?
C7 O8 1.151(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 C14 1.383(4) . ?
C13 H13 0.95 . ?
C14 C15 1.391(4) . ?
C14 H14 0.95 . ?
C15 C16 1.386(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C19 C66 1.382(3) . ?
C19 C64 1.393(4) . ?
C19 H19 0.95 . ?
C21 C22 1.390(3) . ?
C21 C26 1.390(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.95 . ?
C23 C24 1.380(4) . ?
C23 H23 0.95 . ?
C24 C25 1.376(4) . ?
C24 H24 0.95 . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 O32 1.142(3) . ?
C33 O34 1.156(3) . ?
O36 C65 1.152(3) . ?
C37 O38 1.154(3) . ?
C41 C42 1.388(3) . ?
C41 C46 1.396(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.95 . ?
C43 C44 1.370(4) . ?
C43 H43 0.95 . ?
C44 C45 1.372(4) . ?
C44 H44 0.95 . ?
C45 C46 1.382(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.388(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.387(3) . ?
C52 H52 0.95 . ?
C53 C54 1.378(4) . ?
C53 H53 0.95 . ?
C54 C55 1.380(4) . ?
C54 H54 0.95 . ?
C55 C56 1.390(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
O61 C62 1.395(3) . ?
C62 C63 1.383(3) . ?
C62 C67 1.391(3) . ?
C63 C64 1.383(4) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C66 C67 1.379(3) . ?
C66 O68 1.402(3) . ?
C67 H67 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
C7 Fe1 C3 127.30(13) . . ?
C7 Fe1 C1 89.50(12) . . ?
C3 Fe1 C1 89.34(12) . . ?
C7 Fe1 C5 117.19(13) . . ?
C3 Fe1 C5 115.49(13) . . ?
C1 Fe1 C5 92.63(13) . . ?
C7 Fe1 P4 86.24(8) . . ?
C3 Fe1 P4 87.36(8) . . ?
C1 Fe1 P4 171.46(11) . . ?
C5 Fe1 P4 95.90(9) . . ?
C33 Fe2 C65 118.71(13) . . ?
C33 Fe2 C37 117.76(14) . . ?
C65 Fe2 C37 123.51(13) . . ?
C33 Fe2 C31 90.59(13) . . ?
C65 Fe2 C31 90.30(13) . . ?
C37 Fe2 C31 90.53(14) . . ?
C33 Fe2 P3 90.19(8) . . ?
C65 Fe2 P3 88.50(8) . . ?
C37 Fe2 P3 89.94(9) . . ?
C31 Fe2 P3 178.78(11) . . ?
O68 P3 C51 96.88(10) . . ?
O68 P3 C41 104.11(10) . . ?
C51 P3 C41 102.87(11) . . ?
O68 P3 Fe2 116.16(7) . . ?
C51 P3 Fe2 116.45(8) . . ?
C41 P3 Fe2 117.49(8) . . ?
O61 P4 C11 97.13(10) . . ?
O61 P4 C21 103.45(10) . . ?
C11 P4 C21 104.48(11) . . ?
O61 P4 Fe1 116.45(6) . . ?
C11 P4 Fe1 114.49(8) . . ?
C21 P4 Fe1 118.09(8) . . ?
O2 C1 Fe1 177.6(3) . . ?
O4 C3 Fe1 178.8(2) . . ?
O6 C5 Fe1 176.9(3) . . ?
O8 C7 Fe1 179.2(2) . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 P4 120.40(17) . . ?
C12 C11 P4 120.36(19) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C66 C19 C64 118.0(3) . . ?
C66 C19 H19 121 . . ?
C64 C19 H19 121 . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 P4 120.14(18) . . ?
C26 C21 P4 120.40(18) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.1(2) . . ?
C21 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
O32 C31 Fe2 178.5(3) . . ?
O34 C33 Fe2 177.0(2) . . ?
O38 C37 Fe2 176.7(3) . . ?
C42 C41 C46 118.8(2) . . ?
C42 C41 P3 122.13(19) . . ?
C46 C41 P3 119.0(2) . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 119.6(2) . . ?
C56 C51 P3 120.86(19) . . ?
C52 C51 P3 119.55(19) . . ?
C53 C52 C51 119.7(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.3(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C51 C56 C55 120.1(3) . . ?
C51 C56 H56 120 . . ?
C55 C56 H56 120 . . ?
C62 O61 P4 123.07(14) . . ?
C63 C62 C67 121.1(2) . . ?
C63 C62 O61 121.2(2) . . ?
C67 C62 O61 117.6(2) . . ?
C64 C63 C62 118.6(2) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C19 121.7(3) . . ?
C63 C64 H64 119.1 . . ?
C19 C64 H64 119.1 . . ?
O36 C65 Fe2 177.4(2) . . ?
C67 C66 C19 121.7(2) . . ?
C67 C66 O68 118.3(2) . . ?
C19 C66 O68 119.8(2) . . ?
C66 C67 C62 118.8(2) . . ?
C66 C67 H67 120.6 . . ?
C62 C67 H67 120.6 . . ?
C66 O68 P3 124.18(14) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 Fe2 P3 O68 171.66(12) . . . . ?
C65 Fe2 P3 O68 52.95(11) . . . . ?
C37 Fe2 P3 O68 -70.58(13) . . . . ?
C31 Fe2 P3 O68 42(5) . . . . ?
C33 Fe2 P3 C51 58.49(13) . . . . ?
C65 Fe2 P3 C51 -60.22(13) . . . . ?
C37 Fe2 P3 C51 176.25(14) . . . . ?
C31 Fe2 P3 C51 -71(5) . . . . ?
C33 Fe2 P3 C41 -64.15(13) . . . . ?
C65 Fe2 P3 C41 177.13(12) . . . . ?
C37 Fe2 P3 C41 53.60(13) . . . . ?
C31 Fe2 P3 C41 166(5) . . . . ?
C7 Fe1 P4 O61 -178.71(11) . . . . ?
C3 Fe1 P4 O61 53.63(12) . . . . ?
C1 Fe1 P4 O61 121.0(6) . . . . ?
C5 Fe1 P4 O61 -61.73(11) . . . . ?
C7 Fe1 P4 C11 69.02(12) . . . . ?
C3 Fe1 P4 C11 -58.64(13) . . . . ?
C1 Fe1 P4 C11 8.8(6) . . . . ?
C5 Fe1 P4 C11 -174.00(12) . . . . ?
C7 Fe1 P4 C21 -54.66(13) . . . . ?
C3 Fe1 P4 C21 177.68(13) . . . . ?
C1 Fe1 P4 C21 -114.9(6) . . . . ?
C5 Fe1 P4 C21 62.32(13) . . . . ?
C7 Fe1 C1 O2 -62(6) . . . . ?
C3 Fe1 C1 O2 66(6) . . . . ?
C5 Fe1 C1 O2 -18E1(10) . . . . ?
P4 Fe1 C1 O2 -2(6) . . . . ?
C7 Fe1 C3 O4 135(15) . . . . ?
C1 Fe1 C3 O4 46(15) . . . . ?
C5 Fe1 C3 O4 -47(15) . . . . ?
P4 Fe1 C3 O4 -142(15) . . . . ?
C7 Fe1 C5 O6 -86(5) . . . . ?
C3 Fe1 C5 O6 96(5) . . . . ?
C1 Fe1 C5 O6 5(5) . . . . ?
P4 Fe1 C5 O6 -174(5) . . . . ?
C3 Fe1 C7 O8 -80(18) . . . . ?
C1 Fe1 C7 O8 9(18) . . . . ?
C5 Fe1 C7 O8 102(18) . . . . ?
P4 Fe1 C7 O8 -164(18) . . . . ?
O61 P4 C11 C16 148.37(19) . . . . ?
C21 P4 C11 C16 42.5(2) . . . . ?
Fe1 P4 C11 C16 -88.2(2) . . . . ?
O61 P4 C11 C12 -35.9(2) . . . . ?
C21 P4 C11 C12 -141.8(2) . . . . ?
Fe1 P4 C11 C12 87.5(2) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
P4 C11 C12 C13 -176.6(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C12 C11 C16 C15 0.7(4) . . . . ?
P4 C11 C16 C15 176.51(19) . . . . ?
O61 P4 C21 C22 -62.0(2) . . . . ?
C11 P4 C21 C22 39.1(2) . . . . ?
Fe1 P4 C21 C22 167.67(18) . . . . ?
O61 P4 C21 C26 113.1(2) . . . . ?
C11 P4 C21 C26 -145.7(2) . . . . ?
Fe1 P4 C21 C26 -17.2(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P4 C21 C22 C23 174.9(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C22 C21 C26 C25 1.3(4) . . . . ?
P4 C21 C26 C25 -174.0(2) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C33 Fe2 C31 O32 -71(12) . . . . ?
C65 Fe2 C31 O32 48(12) . . . . ?
C37 Fe2 C31 O32 172(12) . . . . ?
P3 Fe2 C31 O32 59(15) . . . . ?
C65 Fe2 C33 O34 -98(5) . . . . ?
C37 Fe2 C33 O34 84(5) . . . . ?
C31 Fe2 C33 O34 -7(5) . . . . ?
P3 Fe2 C33 O34 174(5) . . . . ?
C33 Fe2 C37 O38 -38(5) . . . . ?
C65 Fe2 C37 O38 143(5) . . . . ?
C31 Fe2 C37 O38 52(5) . . . . ?
P3 Fe2 C37 O38 -129(5) . . . . ?
O68 P3 C41 C42 142.3(2) . . . . ?
C51 P3 C41 C42 -117.1(2) . . . . ?
Fe2 P3 C41 C42 12.2(2) . . . . ?
O68 P3 C41 C46 -40.8(2) . . . . ?
C51 P3 C41 C46 59.8(2) . . . . ?
Fe2 P3 C41 C46 -170.80(17) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
P3 C41 C42 C43 176.2(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C42 C41 C46 C45 0.3(4) . . . . ?
P3 C41 C46 C45 -176.7(2) . . . . ?
O68 P3 C51 C56 -34.0(2) . . . . ?
C41 P3 C51 C56 -140.2(2) . . . . ?
Fe2 P3 C51 C56 89.8(2) . . . . ?
O68 P3 C51 C52 147.51(19) . . . . ?
C41 P3 C51 C52 41.3(2) . . . . ?
Fe2 P3 C51 C52 -88.7(2) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
P3 C51 C52 C53 177.9(2) . . . . ?
C51 C52 C53 C54 1.5(4) . . . . ?
C52 C53 C54 C55 -0.8(4) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
P3 C51 C56 C55 -179.4(2) . . . . ?
C54 C55 C56 C51 1.6(4) . . . . ?
C11 P4 O61 C62 172.02(17) . . . . ?
C21 P4 O61 C62 -81.19(18) . . . . ?
Fe1 P4 O61 C62 50.09(18) . . . . ?
P4 O61 C62 C63 71.0(3) . . . . ?
P4 O61 C62 C67 -112.4(2) . . . . ?
C67 C62 C63 C64 1.7(4) . . . . ?
O61 C62 C63 C64 178.3(2) . . . . ?
C62 C63 C64 C19 -2.5(4) . . . . ?
C66 C19 C64 C63 0.5(4) . . . . ?
C33 Fe2 C65 O36 107(5) . . . . ?
C37 Fe2 C65 O36 -75(5) . . . . ?
C31 Fe2 C65 O36 16(5) . . . . ?
P3 Fe2 C65 O36 -164(5) . . . . ?
C64 C19 C66 C67 2.4(4) . . . . ?
C64 C19 C66 O68 178.0(2) . . . . ?
C19 C66 C67 C62 -3.1(4) . . . . ?
O68 C66 C67 C62 -178.82(19) . . . . ?
C63 C62 C67 C66 1.0(3) . . . . ?
O61 C62 C67 C66 -175.6(2) . . . . ?
C67 C66 O68 P3 -99.9(2) . . . . ?
C19 C66 O68 P3 84.4(3) . . . . ?
C51 P3 O68 C66 163.83(19) . . . . ?
C41 P3 O68 C66 -91.0(2) . . . . ?
Fe2 P3 O68 C66 39.8(2) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SQD246                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_SQD234
_database_code_depnum_ccdc_archive 'CCDC 1469699'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2014-05-21T18:03:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H40 Fe2 O10 P2'
_chemical_formula_sum            'C30 H40 Fe2 O10 P2'
_chemical_formula_weight         734.26
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.749(2)
_cell_length_b                   16.1056(19)
_cell_length_c                   15.644(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.242(4)
_cell_angle_gamma                90
_cell_volume                     3414.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.887


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_number            10341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             3812
_reflns_number_gt                2482
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0581P)²+5.4616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3812
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.148
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.086

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81280(4) 0.15155(4) 0.85783(4) 0.03576(19) Uani 1 1 d . . .
P1 P 0.74888(7) 0.18085(6) 0.70357(7) 0.0312(2) Uani 1 1 d . . .
C1 C 0.6964(3) 0.1130(3) 0.8502(3) 0.0408(10) Uani 1 1 d . . .
O2 O 0.6265(2) 0.0848(2) 0.8539(2) 0.0558(8) Uani 1 1 d . . .
C3 C 0.8547(3) 0.1344(3) 0.9791(3) 0.0501(12) Uani 1 1 d . . .
O4 O 0.8814(3) 0.1251(2) 1.0583(2) 0.0739(11) Uani 1 1 d . . .
C5 C 0.9012(3) 0.0762(3) 0.8539(3) 0.0471(11) Uani 1 1 d . . .
O6 O 0.9611(3) 0.0291(2) 0.8617(3) 0.0732(11) Uani 1 1 d . . .
C7 C 0.8602(3) 0.2545(3) 0.8862(3) 0.0439(10) Uani 1 1 d . . .
O8 O 0.8935(3) 0.3184(2) 0.9129(2) 0.0568(9) Uani 1 1 d . . .
C11 C 0.7132(3) 0.0893(3) 0.6234(3) 0.0424(10) Uani 1 1 d . . .
C12 C 0.6519(4) 0.0267(3) 0.6525(4) 0.0594(13) Uani 1 1 d . . .
H12A H 0.6336 -0.0203 0.6091 0.089 Uiso 1 1 calc R . .
H12B H 0.592 0.0539 0.6515 0.089 Uiso 1 1 calc R . .
H12C H 0.691 0.0066 0.7155 0.089 Uiso 1 1 calc R . .
C13 C 0.8083(4) 0.0469(3) 0.6288(4) 0.0692(15) Uani 1 1 d . . .
H13A H 0.7919 -0.0041 0.5916 0.104 Uiso 1 1 calc R . .
H13B H 0.8492 0.0331 0.6937 0.104 Uiso 1 1 calc R . .
H13C H 0.8448 0.0845 0.6046 0.104 Uiso 1 1 calc R . .
C14 C 0.6552(4) 0.1131(3) 0.5208(3) 0.0538(12) Uani 1 1 d . . .
H14A H 0.6905 0.157 0.5033 0.081 Uiso 1 1 calc R . .
H14B H 0.5895 0.1331 0.5126 0.081 Uiso 1 1 calc R . .
H14C H 0.6486 0.0643 0.4814 0.081 Uiso 1 1 calc R . .
C15 C 0.6444(3) 0.2593(2) 0.6654(3) 0.0358(9) Uani 1 1 d . . .
C16 C 0.6318(3) 0.3041(3) 0.5748(3) 0.0464(11) Uani 1 1 d . . .
H16A H 0.5785 0.345 0.5595 0.07 Uiso 1 1 calc R . .
H16B H 0.6155 0.2635 0.5242 0.07 Uiso 1 1 calc R . .
H16C H 0.6934 0.3324 0.5827 0.07 Uiso 1 1 calc R . .
C17 C 0.6660(3) 0.3253(3) 0.7410(3) 0.0446(10) Uani 1 1 d . . .
H17A H 0.7278 0.3537 0.75 0.067 Uiso 1 1 calc R . .
H17B H 0.672 0.2988 0.7994 0.067 Uiso 1 1 calc R . .
H17C H 0.612 0.3657 0.7222 0.067 Uiso 1 1 calc R . .
C18 C 0.5476(3) 0.2158(3) 0.6544(3) 0.0431(10) Uani 1 1 d . . .
H18A H 0.5578 0.1835 0.7105 0.065 Uiso 1 1 calc R . .
H18B H 0.5271 0.1786 0.6005 0.065 Uiso 1 1 calc R . .
H18C H 0.4962 0.2576 0.6451 0.065 Uiso 1 1 calc R . .
O19 O 0.82443(18) 0.22434(17) 0.66297(18) 0.0370(6) Uani 1 1 d . . .
C20 C 0.9132(3) 0.2661(2) 0.7108(2) 0.0321(8) Uani 1 1 d . . .
C21 C 1 0.2222(3) 0.75 0.0339(12) Uani 1 2 d S . .
H21 H 1 0.1633 0.75 0.041 Uiso 1 2 calc SR . .
C22 C 0.9123(3) 0.3516(2) 0.7100(3) 0.0370(9) Uani 1 1 d . . .
H22 H 0.8519 0.381 0.6822 0.044 Uiso 1 1 calc R . .
C23 C 1 0.3938(4) 0.75 0.0394(13) Uani 1 2 d S . .
H23 H 1 0.4528 0.75 0.047 Uiso 1 2 calc SR . .





#----------------------------------------------------------------------------#
#                   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
Fe1 C3 1.770(5) . ?
Fe1 C1 1.785(4) . ?
Fe1 C7 1.786(5) . ?
Fe1 C5 1.800(5) . ?
Fe1 P1 2.2671(12) . ?
P1 O19 1.641(3) . ?
P1 C11 1.872(4) . ?
P1 C15 1.898(4) . ?
C1 O2 1.148(5) . ?
C3 O4 1.152(5) . ?
C5 O6 1.134(5) . ?
C7 O8 1.146(5) . ?
C11 C13 1.533(6) . ?
C11 C12 1.539(6) . ?
C11 C14 1.539(6) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C17 1.527(6) . ?
C15 C16 1.536(5) . ?
C15 C18 1.537(5) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
O19 C20 1.398(4) . ?
C20 C21 1.376(5) . ?
C20 C22 1.378(5) . ?
C21 C20 1.376(5) 2_756 ?
C21 H21 0.95 . ?
C22 C23 1.374(5) . ?
C22 H22 0.95 . ?
C23 C22 1.374(5) 2_756 ?
C23 H23 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
C3 Fe1 C1 86.37(19) . . ?
C3 Fe1 C7 86.67(19) . . ?
C1 Fe1 C7 127.7(2) . . ?
C3 Fe1 C5 88.9(2) . . ?
C1 Fe1 C5 116.97(19) . . ?
C7 Fe1 C5 114.6(2) . . ?
C3 Fe1 P1 175.01(17) . . ?
C1 Fe1 P1 90.95(13) . . ?
C7 Fe1 P1 91.66(13) . . ?
C5 Fe1 P1 96.12(15) . . ?
O19 P1 C11 97.54(17) . . ?
O19 P1 C15 100.70(15) . . ?
C11 P1 C15 109.57(19) . . ?
O19 P1 Fe1 116.11(11) . . ?
C11 P1 Fe1 115.99(15) . . ?
C15 P1 Fe1 114.71(12) . . ?
O2 C1 Fe1 173.2(4) . . ?
O4 C3 Fe1 178.4(5) . . ?
O6 C5 Fe1 172.5(4) . . ?
O8 C7 Fe1 173.6(4) . . ?
C13 C11 C12 108.9(4) . . ?
C13 C11 C14 106.8(4) . . ?
C12 C11 C14 108.8(4) . . ?
C13 C11 P1 107.7(3) . . ?
C12 C11 P1 111.1(3) . . ?
C14 C11 P1 113.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 107.5(3) . . ?
C17 C15 C18 107.8(3) . . ?
C16 C15 C18 110.0(3) . . ?
C17 C15 P1 108.9(3) . . ?
C16 C15 P1 112.9(3) . . ?
C18 C15 P1 109.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 O19 P1 129.3(2) . . ?
C21 C20 C22 121.4(4) . . ?
C21 C20 O19 120.1(4) . . ?
C22 C20 O19 118.2(3) . . ?
C20 C21 C20 118.3(5) 2_756 . ?
C20 C21 H21 120.9 2_756 . ?
C20 C21 H21 120.9 . . ?
C23 C22 C20 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C20 C22 H22 120.4 . . ?
C22 C23 C22 120.7(6) . 2_756 ?
C22 C23 H23 119.6 . . ?
C22 C23 H23 119.6 2_756 . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 O19 178.19(18) . . . . ?
C7 Fe1 P1 O19 50.44(19) . . . . ?
C5 Fe1 P1 O19 -64.55(18) . . . . ?
C1 Fe1 P1 C11 -68.1(2) . . . . ?
C7 Fe1 P1 C11 164.1(2) . . . . ?
C5 Fe1 P1 C11 49.1(2) . . . . ?
C1 Fe1 P1 C15 61.2(2) . . . . ?
C7 Fe1 P1 C15 -66.5(2) . . . . ?
C5 Fe1 P1 C15 178.50(19) . . . . ?
O19 P1 C11 C13 52.5(3) . . . . ?
C15 P1 C11 C13 156.7(3) . . . . ?
Fe1 P1 C11 C13 -71.5(3) . . . . ?
O19 P1 C11 C12 171.7(3) . . . . ?
C15 P1 C11 C12 -84.1(4) . . . . ?
Fe1 P1 C11 C12 47.8(4) . . . . ?
O19 P1 C11 C14 -65.4(3) . . . . ?
C15 P1 C11 C14 38.8(4) . . . . ?
Fe1 P1 C11 C14 170.6(3) . . . . ?
O19 P1 C15 C17 -88.6(3) . . . . ?
C11 P1 C15 C17 169.4(3) . . . . ?
Fe1 P1 C15 C17 36.9(3) . . . . ?
O19 P1 C15 C16 30.8(3) . . . . ?
C11 P1 C15 C16 -71.3(3) . . . . ?
Fe1 P1 C15 C16 156.2(3) . . . . ?
O19 P1 C15 C18 153.8(3) . . . . ?
C11 P1 C15 C18 51.7(3) . . . . ?
Fe1 P1 C15 C18 -80.8(3) . . . . ?
C11 P1 O19 C20 -142.8(3) . . . . ?
C15 P1 O19 C20 105.5(3) . . . . ?
Fe1 P1 O19 C20 -19.0(3) . . . . ?
P1 O19 C20 C21 85.2(4) . . . . ?
P1 O19 C20 C22 -100.6(4) . . . . ?
C22 C20 C21 C20 0.3(2) . . . 2_756 ?
O19 C20 C21 C20 174.3(3) . . . 2_756 ?
C21 C20 C22 C23 -0.6(5) . . . . ?
O19 C20 C22 C23 -174.7(3) . . . . ?
C20 C22 C23 C22 0.3(2) . . . 2_756 ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SQD234                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_CDSJ277
_database_code_depnum_ccdc_archive 'CCDC 1469700'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2015-07-02T15:37:48-00:00
_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_moiety         'C26 H32 Fe2 O10 P2'
_chemical_formula_sum            'C26 H32 Fe2 O10 P2'
_chemical_formula_weight         678.16
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   10.6486(3)
_cell_length_b                   10.7354(3)
_cell_length_c                   14.4471(4)
_cell_angle_alpha                107.6420(10)
_cell_angle_beta                 105.2060(10)
_cell_angle_gamma                90.3140(10)
_cell_volume                     1512.27(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8608
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.16
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.925


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_number            24162
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6906
_reflns_number_gt                5675
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.5542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6906
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.084
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.065

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85247(3) 0.53319(3) 0.14981(2) 0.02138(8) Uani 1 1 d . . .
Fe2 Fe 0.46716(3) 0.14519(3) 0.36051(2) 0.01972(8) Uani 1 1 d . . .
P1 P 0.95966(5) 0.54330(4) 0.30628(4) 0.01702(11) Uani 1 1 d . . .
P2 P 0.45235(5) 0.04556(5) 0.19842(4) 0.01712(11) Uani 1 1 d . . .
C1 C 0.7633(2) 0.5223(2) 0.02377(17) 0.0325(5) Uani 1 1 d . . .
O2 O 0.7043(2) 0.51643(17) -0.05586(13) 0.0505(5) Uani 1 1 d . . .
C3 C 0.6997(2) 0.5340(2) 0.17970(17) 0.0314(5) Uani 1 1 d . . .
O4 O 0.59768(16) 0.53136(19) 0.19227(15) 0.0470(5) Uani 1 1 d . . .
C5 C 0.9413(2) 0.6810(2) 0.15997(16) 0.0282(5) Uani 1 1 d . . .
O6 O 0.99568(18) 0.77306(15) 0.15954(13) 0.0429(4) Uani 1 1 d . . .
C7 C 0.9226(2) 0.3830(2) 0.10570(16) 0.0308(5) Uani 1 1 d . . .
O8 O 0.96771(19) 0.28796(17) 0.07442(13) 0.0505(5) Uani 1 1 d . . .
C9 C 1.13298(18) 0.5107(2) 0.32467(15) 0.0231(4) Uani 1 1 d . . .
H9 H 1.1321 0.4149 0.2889 0.028 Uiso 1 1 calc R . .
C10 C 1.2051(2) 0.5307(2) 0.43522(17) 0.0328(5) Uani 1 1 d . . .
H10A H 1.289 0.4925 0.4392 0.049 Uiso 1 1 calc R . .
H10B H 1.152 0.4876 0.4648 0.049 Uiso 1 1 calc R . .
H10C H 1.2206 0.6248 0.4726 0.049 Uiso 1 1 calc R . .
C11 C 1.2078(2) 0.5811(2) 0.27506(19) 0.0346(5) Uani 1 1 d . . .
H11A H 1.2147 0.6761 0.3087 0.052 Uiso 1 1 calc R . .
H11B H 1.161 0.5612 0.2034 0.052 Uiso 1 1 calc R . .
H11C H 1.2955 0.5513 0.2814 0.052 Uiso 1 1 calc R . .
C12 C 0.9516(2) 0.68659(19) 0.41227(15) 0.0250(4) Uani 1 1 d . . .
H12 H 0.9959 0.6669 0.4758 0.03 Uiso 1 1 calc R . .
C13 C 1.0238(3) 0.8124(2) 0.41527(19) 0.0438(6) Uani 1 1 d . . .
H13A H 0.9785 0.8392 0.357 0.066 Uiso 1 1 calc R . .
H13B H 1.1135 0.796 0.413 0.066 Uiso 1 1 calc R . .
H13C H 1.0254 0.8823 0.4778 0.066 Uiso 1 1 calc R . .
C14 C 0.8109(2) 0.7089(2) 0.41379(18) 0.0359(5) Uani 1 1 d . . .
H14A H 0.8103 0.7763 0.477 0.054 Uiso 1 1 calc R . .
H14B H 0.7651 0.6268 0.4089 0.054 Uiso 1 1 calc R . .
H14C H 0.7669 0.7381 0.3564 0.054 Uiso 1 1 calc R . .
O15 O 0.90522(13) 0.43630(12) 0.35081(10) 0.0199(3) Uani 1 1 d . . .
C21 C 0.4818(2) 0.2251(2) 0.49182(17) 0.0288(5) Uani 1 1 d . . .
O22 O 0.49096(17) 0.27615(18) 0.57513(12) 0.0431(4) Uani 1 1 d . . .
C23 C 0.4799(2) 0.3033(2) 0.34491(17) 0.0277(5) Uani 1 1 d . . .
O24 O 0.49113(17) 0.40846(15) 0.34192(14) 0.0414(4) Uani 1 1 d . . .
C25 C 0.3138(2) 0.0640(2) 0.34815(15) 0.0266(4) Uani 1 1 d . . .
O26 O 0.21791(15) 0.01395(17) 0.34735(12) 0.0391(4) Uani 1 1 d . . .
C27 C 0.6096(2) 0.0623(2) 0.39229(16) 0.0275(5) Uani 1 1 d . . .
O28 O 0.69964(16) 0.00873(18) 0.41587(13) 0.0455(4) Uani 1 1 d . . .
C29 C 0.4731(2) -0.13170(18) 0.16626(15) 0.0220(4) Uani 1 1 d . . .
H29 H 0.5663 -0.1379 0.2007 0.026 Uiso 1 1 calc R . .
C30 C 0.4565(2) -0.1989(2) 0.05376(17) 0.0335(5) Uani 1 1 d . . .
H30A H 0.4896 -0.2856 0.0437 0.05 Uiso 1 1 calc R . .
H30B H 0.5055 -0.1454 0.0285 0.05 Uiso 1 1 calc R . .
H30C H 0.3636 -0.2089 0.0169 0.05 Uiso 1 1 calc R . .
C31 C 0.3916(2) -0.2072(2) 0.20834(17) 0.0309(5) Uani 1 1 d . . .
H31A H 0.2986 -0.209 0.1744 0.046 Uiso 1 1 calc R . .
H31B H 0.4076 -0.1638 0.2811 0.046 Uiso 1 1 calc R . .
H31C H 0.4164 -0.2973 0.1964 0.046 Uiso 1 1 calc R . .
C32 C 0.31271(19) 0.0668(2) 0.10044(16) 0.0245(4) Uani 1 1 d . . .
H32 H 0.3298 0.0224 0.0339 0.029 Uiso 1 1 calc R . .
C33 C 0.3018(2) 0.2116(2) 0.10876(19) 0.0349(5) Uani 1 1 d . . .
H33A H 0.238 0.2185 0.0482 0.052 Uiso 1 1 calc R . .
H33B H 0.3872 0.2527 0.1148 0.052 Uiso 1 1 calc R . .
H33C H 0.2731 0.2563 0.1686 0.052 Uiso 1 1 calc R . .
C34 C 0.1823(2) 0.0033(3) 0.0977(2) 0.0417(6) Uani 1 1 d . . .
H34A H 0.1571 0.0507 0.1586 0.063 Uiso 1 1 calc R . .
H34B H 0.1913 -0.0885 0.0948 0.063 Uiso 1 1 calc R . .
H34C H 0.115 0.007 0.0378 0.063 Uiso 1 1 calc R . .
O35 O 0.56300(12) 0.09693(13) 0.15415(10) 0.0208(3) Uani 1 1 d . . .
C41 C 0.86626(18) 0.30362(17) 0.29801(14) 0.0179(4) Uani 1 1 d . . .
C42 C 0.95755(19) 0.21197(19) 0.29920(16) 0.0235(4) Uani 1 1 d . . .
H42 H 1.0474 0.2389 0.3326 0.028 Uiso 1 1 calc R . .
C43 C 0.9151(2) 0.08043(19) 0.25068(17) 0.0270(5) Uani 1 1 d . . .
H43 H 0.9768 0.0168 0.25 0.032 Uiso 1 1 calc R . .
C44 C 0.78376(19) 0.04011(19) 0.20305(16) 0.0241(4) Uani 1 1 d . . .
H44 H 0.7555 -0.0503 0.1693 0.029 Uiso 1 1 calc R . .
C45 C 0.69474(17) 0.13310(18) 0.20534(14) 0.0183(4) Uani 1 1 d . . .
C46 C 0.73474(18) 0.26577(18) 0.25213(14) 0.0188(4) Uani 1 1 d . . .
H46 H 0.673 0.3293 0.2526 0.023 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   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
Fe1 C1 1.787(2) . ?
Fe1 C7 1.789(2) . ?
Fe1 C3 1.788(2) . ?
Fe1 C5 1.790(2) . ?
Fe1 P1 2.2183(6) . ?
Fe2 C23 1.788(2) . ?
Fe2 C25 1.788(2) . ?
Fe2 C27 1.789(2) . ?
Fe2 C21 1.793(2) . ?
Fe2 P2 2.2223(6) . ?
P1 O15 1.6450(13) . ?
P1 C12 1.833(2) . ?
P1 C9 1.845(2) . ?
P2 O35 1.6442(13) . ?
P2 C32 1.834(2) . ?
P2 C29 1.8461(19) . ?
C1 O2 1.140(3) . ?
C3 O4 1.149(3) . ?
C5 O6 1.145(2) . ?
C7 O8 1.147(3) . ?
C9 C10 1.528(3) . ?
C9 C11 1.530(3) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.523(3) . ?
C12 C13 1.533(3) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
O15 C41 1.397(2) . ?
C21 O22 1.139(3) . ?
C23 O24 1.149(3) . ?
C25 O26 1.147(2) . ?
C27 O28 1.149(3) . ?
C29 C30 1.527(3) . ?
C29 C31 1.533(3) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.529(3) . ?
C32 C34 1.529(3) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
O35 C45 1.393(2) . ?
C41 C46 1.382(3) . ?
C41 C42 1.388(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.95 . ?
C43 C44 1.387(3) . ?
C43 H43 0.95 . ?
C44 C45 1.380(3) . ?
C44 H44 0.95 . ?
C45 C46 1.388(2) . ?
C46 H46 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
C1 Fe1 C7 91.48(10) . . ?
C1 Fe1 C3 88.06(11) . . ?
C7 Fe1 C3 121.29(10) . . ?
C1 Fe1 C5 89.53(10) . . ?
C7 Fe1 C5 116.63(10) . . ?
C3 Fe1 C5 122.06(10) . . ?
C1 Fe1 P1 178.63(7) . . ?
C7 Fe1 P1 88.27(7) . . ?
C3 Fe1 P1 90.92(7) . . ?
C5 Fe1 P1 91.78(7) . . ?
C23 Fe2 C25 122.19(10) . . ?
C23 Fe2 C27 120.96(10) . . ?
C25 Fe2 C27 116.83(10) . . ?
C23 Fe2 C21 88.72(10) . . ?
C25 Fe2 C21 89.37(9) . . ?
C27 Fe2 C21 90.77(10) . . ?
C23 Fe2 P2 91.46(7) . . ?
C25 Fe2 P2 91.29(7) . . ?
C27 Fe2 P2 88.37(7) . . ?
C21 Fe2 P2 179.09(7) . . ?
O15 P1 C12 94.71(8) . . ?
O15 P1 C9 101.33(8) . . ?
C12 P1 C9 107.23(10) . . ?
O15 P1 Fe1 115.87(5) . . ?
C12 P1 Fe1 119.61(7) . . ?
C9 P1 Fe1 114.96(7) . . ?
O35 P2 C32 94.74(8) . . ?
O35 P2 C29 101.23(8) . . ?
C32 P2 C29 107.26(9) . . ?
O35 P2 Fe2 116.15(5) . . ?
C32 P2 Fe2 119.84(7) . . ?
C29 P2 Fe2 114.53(7) . . ?
O2 C1 Fe1 178.6(2) . . ?
O4 C3 Fe1 175.5(2) . . ?
O6 C5 Fe1 175.4(2) . . ?
O8 C7 Fe1 177.5(2) . . ?
C10 C9 C11 112.20(17) . . ?
C10 C9 P1 112.77(14) . . ?
C11 C9 P1 114.32(14) . . ?
C10 C9 H9 105.5 . . ?
C11 C9 H9 105.5 . . ?
P1 C9 H9 105.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 110.44(19) . . ?
C14 C12 P1 111.52(15) . . ?
C13 C12 P1 113.42(15) . . ?
C14 C12 H12 107 . . ?
C13 C12 H12 107 . . ?
P1 C12 H12 107 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 O15 P1 125.82(12) . . ?
O22 C21 Fe2 179.8(2) . . ?
O24 C23 Fe2 175.3(2) . . ?
O26 C25 Fe2 175.27(19) . . ?
O28 C27 Fe2 177.3(2) . . ?
C30 C29 C31 111.61(16) . . ?
C30 C29 P2 113.45(14) . . ?
C31 C29 P2 114.14(14) . . ?
C30 C29 H29 105.6 . . ?
C31 C29 H29 105.6 . . ?
P2 C29 H29 105.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.13(19) . . ?
C33 C32 P2 111.61(14) . . ?
C34 C32 P2 114.01(15) . . ?
C33 C32 H32 106.9 . . ?
C34 C32 H32 106.9 . . ?
P2 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C45 O35 P2 125.98(12) . . ?
C46 C41 C42 121.39(17) . . ?
C46 C41 O15 118.50(16) . . ?
C42 C41 O15 119.91(16) . . ?
C43 C42 C41 118.68(18) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 120.99(18) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.06(18) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.18(17) . . ?
C44 C45 O35 120.63(16) . . ?
C46 C45 O35 118.03(16) . . ?
C41 C46 C45 118.66(17) . . ?
C41 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 O15 8(3) . . . . ?
C7 Fe1 P1 O15 -71.52(9) . . . . ?
C3 Fe1 P1 O15 49.76(9) . . . . ?
C5 Fe1 P1 O15 171.88(9) . . . . ?
C1 Fe1 P1 C12 -105(3) . . . . ?
C7 Fe1 P1 C12 176.12(11) . . . . ?
C3 Fe1 P1 C12 -62.60(10) . . . . ?
C5 Fe1 P1 C12 59.52(10) . . . . ?
C1 Fe1 P1 C9 126(3) . . . . ?
C7 Fe1 P1 C9 46.30(10) . . . . ?
C3 Fe1 P1 C9 167.58(10) . . . . ?
C5 Fe1 P1 C9 -70.30(10) . . . . ?
C23 Fe2 P2 O35 49.28(9) . . . . ?
C25 Fe2 P2 O35 171.54(9) . . . . ?
C27 Fe2 P2 O35 -71.65(9) . . . . ?
C21 Fe2 P2 O35 -52(5) . . . . ?
C23 Fe2 P2 C32 -63.54(10) . . . . ?
C25 Fe2 P2 C32 58.72(10) . . . . ?
C27 Fe2 P2 C32 175.53(10) . . . . ?
C21 Fe2 P2 C32 -165(5) . . . . ?
C23 Fe2 P2 C29 166.84(10) . . . . ?
C25 Fe2 P2 C29 -70.91(10) . . . . ?
C27 Fe2 P2 C29 45.91(10) . . . . ?
C21 Fe2 P2 C29 66(5) . . . . ?
C7 Fe1 C1 O2 145(8) . . . . ?
C3 Fe1 C1 O2 23(8) . . . . ?
C5 Fe1 C1 O2 -99(8) . . . . ?
P1 Fe1 C1 O2 65(9) . . . . ?
C1 Fe1 C3 O4 18(3) . . . . ?
C7 Fe1 C3 O4 -73(3) . . . . ?
C5 Fe1 C3 O4 106(3) . . . . ?
P1 Fe1 C3 O4 -161(3) . . . . ?
C1 Fe1 C5 O6 -20(3) . . . . ?
C7 Fe1 C5 O6 72(3) . . . . ?
C3 Fe1 C5 O6 -107(3) . . . . ?
P1 Fe1 C5 O6 161(3) . . . . ?
C1 Fe1 C7 O8 36(5) . . . . ?
C3 Fe1 C7 O8 124(5) . . . . ?
C5 Fe1 C7 O8 -54(5) . . . . ?
P1 Fe1 C7 O8 -146(5) . . . . ?
O15 P1 C9 C10 -59.31(16) . . . . ?
C12 P1 C9 C10 39.30(17) . . . . ?
Fe1 P1 C9 C10 174.94(13) . . . . ?
O15 P1 C9 C11 170.94(15) . . . . ?
C12 P1 C9 C11 -90.45(17) . . . . ?
Fe1 P1 C9 C11 45.19(17) . . . . ?
O15 P1 C12 C14 -67.45(16) . . . . ?
C9 P1 C12 C14 -170.86(15) . . . . ?
Fe1 P1 C12 C14 55.95(16) . . . . ?
O15 P1 C12 C13 167.11(17) . . . . ?
C9 P1 C12 C13 63.70(19) . . . . ?
Fe1 P1 C12 C13 -69.49(18) . . . . ?
C12 P1 O15 C41 169.00(15) . . . . ?
C9 P1 O15 C41 -82.36(16) . . . . ?
Fe1 P1 O15 C41 42.78(16) . . . . ?
C23 Fe2 C21 O22 2E1(9) . . . . ?
C25 Fe2 C21 O22 -10E1(9) . . . . ?
C27 Fe2 C21 O22 14E1(10) . . . . ?
P2 Fe2 C21 O22 12E1(10) . . . . ?
C25 Fe2 C23 O24 104(2) . . . . ?
C27 Fe2 C23 O24 -75(2) . . . . ?
C21 Fe2 C23 O24 15(2) . . . . ?
P2 Fe2 C23 O24 -164(2) . . . . ?
C23 Fe2 C25 O26 -106(2) . . . . ?
C27 Fe2 C25 O26 73(2) . . . . ?
C21 Fe2 C25 O26 -18(2) . . . . ?
P2 Fe2 C25 O26 161(2) . . . . ?
C23 Fe2 C27 O28 125(4) . . . . ?
C25 Fe2 C27 O28 -54(4) . . . . ?
C21 Fe2 C27 O28 36(4) . . . . ?
P2 Fe2 C27 O28 -144(4) . . . . ?
O35 P2 C29 C30 -56.79(16) . . . . ?
C32 P2 C29 C30 41.84(17) . . . . ?
Fe2 P2 C29 C30 177.44(13) . . . . ?
O35 P2 C29 C31 173.84(15) . . . . ?
C32 P2 C29 C31 -87.54(17) . . . . ?
Fe2 P2 C29 C31 48.07(17) . . . . ?
O35 P2 C32 C33 -66.36(16) . . . . ?
C29 P2 C32 C33 -169.69(15) . . . . ?
Fe2 P2 C32 C33 57.52(17) . . . . ?
O35 P2 C32 C34 168.06(17) . . . . ?
C29 P2 C32 C34 64.74(19) . . . . ?
Fe2 P2 C32 C34 -68.05(18) . . . . ?
C32 P2 O35 C45 165.41(15) . . . . ?
C29 P2 O35 C45 -85.93(15) . . . . ?
Fe2 P2 O35 C45 38.75(16) . . . . ?
P1 O15 C41 C46 -96.79(19) . . . . ?
P1 O15 C41 C42 88.2(2) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
O15 C41 C42 C43 176.63(18) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 1.6(3) . . . . ?
C43 C44 C45 O35 176.83(18) . . . . ?
P2 O35 C45 C44 86.1(2) . . . . ?
P2 O35 C45 C46 -98.48(18) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
O15 C41 C46 C45 -175.79(16) . . . . ?
C44 C45 C46 C41 -0.8(3) . . . . ?
O35 C45 C46 C41 -176.19(16) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR CDSJ277                                              #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_SJ136
_database_code_depnum_ccdc_archive 'CCDC 1469701'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;

_audit_creation_date             2015-03-11T11:00:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H33 Fe N O3 P2'
_chemical_formula_sum            'C20 H33 Fe N O3 P2'
_chemical_formula_weight         453.26
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   14.5737(8)
_cell_length_b                   10.2765(6)
_cell_length_c                   16.2121(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.126(3)
_cell_angle_gamma                90
_cell_volume                     2249.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3772
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.13
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.826


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_number            12643
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             8552
_reflns_number_gt                7516
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8552
_refine_ls_number_parameters     515
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.068
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067

# End of res file
#----------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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 0.28372(3) 0.11376(5) 0.51670(3) 0.01524(11) Uani 1 1 d . . .
H1 H 0.286(3) 0.171(4) 0.596(2) 0.05 Uiso 1 1 d . . .
P1 P 0.20182(6) -0.03439(8) 0.55757(6) 0.01707(19) Uani 1 1 d . . .
P2 P 0.40424(6) 0.25458(9) 0.53460(6) 0.01611(18) Uani 1 1 d . . .
C1 C 0.1823(2) 0.2186(3) 0.4600(2) 0.0179(7) Uani 1 1 d . . .
O2 O 0.11742(17) 0.2885(2) 0.42615(16) 0.0281(6) Uani 1 1 d . . .
C3 C 0.2921(2) 0.0348(3) 0.4220(2) 0.0180(8) Uani 1 1 d . . .
O4 O 0.29832(17) -0.0124(2) 0.35931(16) 0.0267(6) Uani 1 1 d . . .
C5 C 0.3967(2) 0.0099(3) 0.6029(2) 0.0162(7) Uani 1 1 d . . .
C6 C 0.5522(2) -0.1333(3) 0.7257(2) 0.0212(8) Uani 1 1 d . . .
H6 H 0.6052 -0.1819 0.7668 0.025 Uiso 1 1 calc R . .
C11 C 0.1084(2) -0.1417(3) 0.4799(2) 0.0210(8) Uani 1 1 d . . .
H11 H 0.0899 -0.2083 0.5159 0.025 Uiso 1 1 calc R . .
C12 C 0.1494(3) -0.2140(3) 0.4183(3) 0.0288(9) Uani 1 1 d . . .
H12A H 0.1062 -0.2878 0.3905 0.043 Uiso 1 1 calc R . .
H12B H 0.2162 -0.2459 0.4531 0.043 Uiso 1 1 calc R . .
H12C H 0.152 -0.1545 0.372 0.043 Uiso 1 1 calc R . .
C13 C 0.0134(3) -0.0672(4) 0.4238(3) 0.0367(10) Uani 1 1 d . . .
H13A H 0.0297 0.0003 0.3889 0.055 Uiso 1 1 calc R . .
H13B H -0.0152 -0.0268 0.4634 0.055 Uiso 1 1 calc R . .
H13C H -0.0346 -0.128 0.3836 0.055 Uiso 1 1 calc R . .
C14 C 0.1525(2) 0.0128(3) 0.6431(2) 0.0232(8) Uani 1 1 d . . .
H14 H 0.212 0.0332 0.6976 0.028 Uiso 1 1 calc R . .
C15 C 0.0902(3) 0.1385(4) 0.6215(3) 0.0340(10) Uani 1 1 d . . .
H15A H 0.0287 0.1235 0.57 0.051 Uiso 1 1 calc R . .
H15B H 0.1279 0.2084 0.6078 0.051 Uiso 1 1 calc R . .
H15C H 0.0744 0.1634 0.673 0.051 Uiso 1 1 calc R . .
C16 C 0.0987(3) -0.0963(4) 0.6707(3) 0.0351(10) Uani 1 1 d . . .
H16A H 0.0916 -0.0726 0.7266 0.053 Uiso 1 1 calc R . .
H16B H 0.137 -0.177 0.6792 0.053 Uiso 1 1 calc R . .
H16C H 0.033 -0.1092 0.6241 0.053 Uiso 1 1 calc R . .
O17 O 0.28228(16) -0.1489(2) 0.61322(15) 0.0207(5) Uani 1 1 d . . .
C18 C 0.3807(2) -0.1064(3) 0.6385(2) 0.0174(7) Uani 1 1 d . . .
C19 C 0.4563(2) -0.1813(3) 0.6995(2) 0.0195(7) Uani 1 1 d . . .
H19 H 0.4426 -0.2613 0.7219 0.023 Uiso 1 1 calc R . .
C21 C 0.4339(2) 0.3141(3) 0.4397(2) 0.0202(7) Uani 1 1 d . . .
H21 H 0.4777 0.392 0.4606 0.024 Uiso 1 1 calc R . .
C22 C 0.4913(3) 0.2119(4) 0.4084(2) 0.0281(9) Uani 1 1 d . . .
H22A H 0.4556 0.1289 0.3978 0.042 Uiso 1 1 calc R . .
H22B H 0.5575 0.2003 0.4544 0.042 Uiso 1 1 calc R . .
H22C H 0.4971 0.2415 0.3531 0.042 Uiso 1 1 calc R . .
C23 C 0.3398(3) 0.3579(4) 0.3611(2) 0.0299(9) Uani 1 1 d . . .
H23A H 0.3587 0.3987 0.3152 0.045 Uiso 1 1 calc R . .
H23B H 0.3031 0.4207 0.3825 0.045 Uiso 1 1 calc R . .
H23C H 0.2977 0.2821 0.3359 0.045 Uiso 1 1 calc R . .
C24 C 0.4077(2) 0.4055(3) 0.5982(2) 0.0219(8) Uani 1 1 d . . .
H24 H 0.4634 0.4599 0.5954 0.026 Uiso 1 1 calc R . .
C25 C 0.3135(3) 0.4876(4) 0.5607(3) 0.0356(10) Uani 1 1 d . . .
H25A H 0.2571 0.4368 0.562 0.053 Uiso 1 1 calc R . .
H25B H 0.3017 0.5122 0.4992 0.053 Uiso 1 1 calc R . .
H25C H 0.3212 0.5662 0.597 0.053 Uiso 1 1 calc R . .
C26 C 0.4315(3) 0.3739(4) 0.6971(2) 0.0348(10) Uani 1 1 d . . .
H26A H 0.4481 0.4544 0.7321 0.052 Uiso 1 1 calc R . .
H26B H 0.4879 0.314 0.7187 0.052 Uiso 1 1 calc R . .
H26C H 0.3737 0.3333 0.7035 0.052 Uiso 1 1 calc R . .
N27 N 0.5081(2) 0.1736(3) 0.59691(19) 0.0206(7) Uani 1 1 d . . .
H27 H 0.566(3) 0.201(4) 0.616(3) 0.05 Uiso 1 1 d . . .
C28 C 0.4953(2) 0.0546(3) 0.6326(2) 0.0170(7) Uani 1 1 d . . .
C29 C 0.5726(2) -0.0167(3) 0.6937(2) 0.0188(7) Uani 1 1 d . . .
H29 H 0.6388 0.0146 0.7131 0.023 Uiso 1 1 calc R . .
Fe2 Fe 0.71720(3) 0.59607(5) 0.45733(3) 0.01638(11) Uani 1 1 d . . .
H2 H 0.798(3) 0.640(4) 0.518(3) 0.05 Uiso 1 1 d . . .
P12 P 0.64732(6) 0.74870(9) 0.50962(6) 0.0185(2) Uani 1 1 d . . .
P11 P 0.81026(6) 0.42874(9) 0.46034(6) 0.01648(19) Uani 1 1 d . . .
C51 C 0.6080(3) 0.5271(3) 0.3769(2) 0.0192(8) Uani 1 1 d . . .
O52 O 0.53981(19) 0.4822(3) 0.32153(17) 0.0330(6) Uani 1 1 d . . .
C53 C 0.7469(2) 0.6941(3) 0.3805(2) 0.0214(8) Uani 1 1 d . . .
O54 O 0.76856(19) 0.7566(3) 0.33184(17) 0.0341(7) Uani 1 1 d . . .
C55 C 0.7082(2) 0.4970(3) 0.5610(2) 0.0160(7) Uani 1 1 d . . .
C56 C 0.7060(2) 0.3599(4) 0.7111(2) 0.0224(8) Uani 1 1 d . . .
H56 H 0.7049 0.3141 0.7616 0.027 Uiso 1 1 calc R . .
C61 C 0.9458(2) 0.4429(4) 0.5077(2) 0.0229(8) Uani 1 1 d . . .
H61 H 0.9739 0.3557 0.5026 0.028 Uiso 1 1 calc R . .
C62 C 0.9832(3) 0.4782(4) 0.6063(3) 0.0386(11) Uani 1 1 d . . .
H62A H 1.0557 0.4807 0.6307 0.058 Uiso 1 1 calc R . .
H62B H 0.9604 0.4127 0.6383 0.058 Uiso 1 1 calc R . .
H62C H 0.9573 0.5637 0.6133 0.058 Uiso 1 1 calc R . .
C63 C 0.9838(3) 0.5404(4) 0.4573(3) 0.0357(10) Uani 1 1 d . . .
H63A H 0.9572 0.6269 0.4609 0.053 Uiso 1 1 calc R . .
H63B H 0.9622 0.514 0.3947 0.053 Uiso 1 1 calc R . .
H63C H 1.0563 0.543 0.4837 0.053 Uiso 1 1 calc R . .
C64 C 0.7786(2) 0.3268(3) 0.3603(2) 0.0198(7) Uani 1 1 d . . .
H64 H 0.7109 0.2917 0.3488 0.024 Uiso 1 1 calc R . .
C65 C 0.7693(3) 0.4062(4) 0.2768(2) 0.0298(9) Uani 1 1 d . . .
H65A H 0.8337 0.4446 0.2848 0.045 Uiso 1 1 calc R . .
H65B H 0.7204 0.4756 0.2678 0.045 Uiso 1 1 calc R . .
H65C H 0.748 0.3488 0.2246 0.045 Uiso 1 1 calc R . .
C66 C 0.8455(2) 0.2077(3) 0.3718(2) 0.0257(8) Uani 1 1 d . . .
H66A H 0.8172 0.1503 0.32 0.039 Uiso 1 1 calc R . .
H66B H 0.8506 0.1606 0.4258 0.039 Uiso 1 1 calc R . .
H66C H 0.9116 0.2361 0.3767 0.039 Uiso 1 1 calc R . .
O67 O 0.79418(17) 0.3189(2) 0.52863(16) 0.0219(5) Uani 1 1 d . . .
C68 C 0.7490(2) 0.3729(3) 0.5837(2) 0.0181(8) Uani 1 1 d . . .
C69 C 0.7493(2) 0.3021(3) 0.6567(2) 0.0204(8) Uani 1 1 d . . .
H69 H 0.7779 0.2178 0.6691 0.024 Uiso 1 1 calc R . .
C71 C 0.7177(3) 0.8983(3) 0.5599(2) 0.0270(9) Uani 1 1 d . . .
H71 H 0.6723 0.9552 0.5773 0.032 Uiso 1 1 calc R . .
C72 C 0.8065(3) 0.8657(4) 0.6456(3) 0.0445(11) Uani 1 1 d . . .
H72A H 0.8531 0.8104 0.6311 0.067 Uiso 1 1 calc R . .
H72B H 0.7832 0.8195 0.687 0.067 Uiso 1 1 calc R . .
H72C H 0.8397 0.9464 0.6734 0.067 Uiso 1 1 calc R . .
C73 C 0.7503(3) 0.9758(4) 0.4967(3) 0.0534(14) Uani 1 1 d . . .
H73A H 0.7871 1.0528 0.5275 0.08 Uiso 1 1 calc R . .
H73B H 0.692 1.0032 0.4454 0.08 Uiso 1 1 calc R . .
H73C H 0.793 0.9219 0.4763 0.08 Uiso 1 1 calc R . .
C74 C 0.5232(2) 0.8137(4) 0.4398(2) 0.0250(8) Uani 1 1 d . . .
H74 H 0.5129 0.896 0.4681 0.03 Uiso 1 1 calc R . .
C75 C 0.5164(3) 0.8472(4) 0.3452(3) 0.0394(11) Uani 1 1 d . . .
H75A H 0.5162 0.7668 0.3127 0.059 Uiso 1 1 calc R . .
H75B H 0.5734 0.9006 0.3486 0.059 Uiso 1 1 calc R . .
H75C H 0.4551 0.8956 0.3139 0.059 Uiso 1 1 calc R . .
C76 C 0.4406(3) 0.7187(4) 0.4363(3) 0.0343(10) Uani 1 1 d . . .
H76A H 0.3777 0.7479 0.3911 0.051 Uiso 1 1 calc R . .
H76B H 0.4349 0.7159 0.4946 0.051 Uiso 1 1 calc R . .
H76C H 0.4565 0.6317 0.4208 0.051 Uiso 1 1 calc R . .
N77 N 0.6289(2) 0.6768(3) 0.59573(19) 0.0230(7) Uani 1 1 d D . .
H77 H 0.604(3) 0.719(4) 0.628(2) 0.05 Uiso 1 1 d D . .
C78 C 0.6667(2) 0.5518(3) 0.6184(2) 0.0178(7) Uani 1 1 d . . .
C79 C 0.6644(2) 0.4837(3) 0.6922(2) 0.0191(8) Uani 1 1 d . . .
H79 H 0.6346 0.5217 0.7294 0.023 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   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
Fe1 C1 1.779(3) . ?
Fe1 C3 1.781(4) . ?
Fe1 C5 2.018(3) . ?
Fe1 P1 2.1857(10) . ?
Fe1 P2 2.2091(10) . ?
Fe1 H1 1.40(4) . ?
P1 O17 1.666(2) . ?
P1 C11 1.834(3) . ?
P1 C14 1.850(3) . ?
P2 N27 1.689(3) . ?
P2 C21 1.852(3) . ?
P2 C24 1.852(3) . ?
C1 O2 1.150(4) . ?
C3 O4 1.161(4) . ?
C5 C18 1.384(4) . ?
C5 C28 1.410(4) . ?
C6 C29 1.382(5) . ?
C6 C19 1.389(4) . ?
C6 H6 0.95 . ?
C11 C12 1.535(5) . ?
C11 C13 1.543(5) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C16 1.529(5) . ?
C14 C15 1.541(4) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
O17 C18 1.404(4) . ?
C18 C19 1.402(4) . ?
C19 H19 0.95 . ?
C21 C22 1.542(5) . ?
C21 C23 1.546(5) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.529(5) . ?
C24 C26 1.542(5) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
N27 C28 1.396(4) . ?
N27 H27 0.83(4) . ?
C28 C29 1.395(4) . ?
C29 H29 0.95 . ?
Fe2 C53 1.778(4) . ?
Fe2 C51 1.781(4) . ?
Fe2 C55 2.011(3) . ?
Fe2 P11 2.1792(10) . ?
Fe2 P12 2.2060(10) . ?
Fe2 H2 1.30(4) . ?
P12 N77 1.688(3) . ?
P12 C71 1.857(3) . ?
P12 C74 1.859(3) . ?
P11 O67 1.658(2) . ?
P11 C64 1.838(3) . ?
P11 C61 1.836(3) . ?
C51 O52 1.155(4) . ?
C53 O54 1.150(4) . ?
C55 C68 1.396(4) . ?
C55 C78 1.404(4) . ?
C56 C69 1.395(4) . ?
C56 C79 1.393(5) . ?
C56 H56 0.95 . ?
C61 C63 1.522(5) . ?
C61 C62 1.526(5) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C66 1.532(4) . ?
C64 C65 1.543(4) . ?
C64 H64 1 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
O67 C68 1.407(4) . ?
C68 C69 1.388(4) . ?
C69 H69 0.95 . ?
C71 C73 1.509(5) . ?
C71 C72 1.537(5) . ?
C71 H71 1 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 C76 1.534(5) . ?
C74 C75 1.539(5) . ?
C74 H74 1 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
N77 C78 1.391(4) . ?
N77 H77 0.85(2) . ?
C78 C79 1.398(4) . ?
C79 H79 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
C1 Fe1 C3 98.28(15) . . ?
C1 Fe1 C5 168.64(14) . . ?
C3 Fe1 C5 93.05(14) . . ?
C1 Fe1 P1 97.83(11) . . ?
C3 Fe1 P1 99.61(11) . . ?
C5 Fe1 P1 79.48(10) . . ?
C1 Fe1 P2 97.81(11) . . ?
C3 Fe1 P2 95.85(11) . . ?
C5 Fe1 P2 81.65(10) . . ?
P1 Fe1 P2 156.13(4) . . ?
C1 Fe1 H1 87.0(15) . . ?
C3 Fe1 H1 174.6(15) . . ?
C5 Fe1 H1 81.7(15) . . ?
P1 Fe1 H1 80.8(15) . . ?
P2 Fe1 H1 82.1(15) . . ?
O17 P1 C11 97.82(14) . . ?
O17 P1 C14 99.91(14) . . ?
C11 P1 C14 105.92(16) . . ?
O17 P1 Fe1 107.62(9) . . ?
C11 P1 Fe1 124.04(12) . . ?
C14 P1 Fe1 117.08(12) . . ?
N27 P2 C21 102.85(15) . . ?
N27 P2 C24 104.41(15) . . ?
C21 P2 C24 102.72(16) . . ?
N27 P2 Fe1 104.20(11) . . ?
C21 P2 Fe1 122.00(12) . . ?
C24 P2 Fe1 118.38(11) . . ?
O2 C1 Fe1 177.6(3) . . ?
O4 C3 Fe1 177.6(3) . . ?
C18 C5 C28 116.7(3) . . ?
C18 C5 Fe1 121.6(2) . . ?
C28 C5 Fe1 121.7(3) . . ?
C29 C6 C19 121.8(3) . . ?
C29 C6 H6 119.1 . . ?
C19 C6 H6 119.1 . . ?
C12 C11 C13 109.8(3) . . ?
C12 C11 P1 111.5(2) . . ?
C13 C11 P1 112.1(3) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
P1 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 110.9(3) . . ?
C16 C14 P1 114.5(3) . . ?
C15 C14 P1 114.3(2) . . ?
C16 C14 H14 105.4 . . ?
C15 C14 H14 105.4 . . ?
P1 C14 H14 105.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 O17 P1 111.8(2) . . ?
C5 C18 C19 123.8(3) . . ?
C5 C18 O17 117.4(3) . . ?
C19 C18 O17 118.7(3) . . ?
C6 C19 C18 117.0(3) . . ?
C6 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C22 C21 C23 110.5(3) . . ?
C22 C21 P2 111.9(2) . . ?
C23 C21 P2 111.6(2) . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
P2 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.2(3) . . ?
C25 C24 P2 114.1(2) . . ?
C26 C24 P2 110.6(2) . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
P2 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 N27 P2 116.7(2) . . ?
C28 N27 H27 115(3) . . ?
P2 N27 H27 128(3) . . ?
C29 C28 N27 123.8(3) . . ?
C29 C28 C5 121.2(3) . . ?
N27 C28 C5 115.0(3) . . ?
C6 C29 C28 119.4(3) . . ?
C6 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C53 Fe2 C51 95.67(15) . . ?
C53 Fe2 C55 169.17(15) . . ?
C51 Fe2 C55 95.10(14) . . ?
C53 Fe2 P11 98.57(11) . . ?
C51 Fe2 P11 94.55(11) . . ?
C55 Fe2 P11 79.49(10) . . ?
C53 Fe2 P12 97.82(11) . . ?
C51 Fe2 P12 98.61(11) . . ?
C55 Fe2 P12 81.61(10) . . ?
P11 Fe2 P12 157.81(4) . . ?
C53 Fe2 H2 86.7(17) . . ?
C51 Fe2 H2 176.7(17) . . ?
C55 Fe2 H2 82.5(17) . . ?
P11 Fe2 H2 82.8(16) . . ?
P12 Fe2 H2 83.3(16) . . ?
N77 P12 C71 103.47(16) . . ?
N77 P12 C74 103.86(15) . . ?
C71 P12 C74 102.69(17) . . ?
N77 P12 Fe2 104.30(11) . . ?
C71 P12 Fe2 119.89(12) . . ?
C74 P12 Fe2 120.37(12) . . ?
O67 P11 C64 98.59(14) . . ?
O67 P11 C61 100.08(14) . . ?
C64 P11 C61 106.68(16) . . ?
O67 P11 Fe2 107.99(9) . . ?
C64 P11 Fe2 118.87(11) . . ?
C61 P11 Fe2 120.64(12) . . ?
O52 C51 Fe2 176.3(3) . . ?
O54 C53 Fe2 178.3(3) . . ?
C68 C55 C78 116.1(3) . . ?
C68 C55 Fe2 121.8(2) . . ?
C78 C55 Fe2 122.0(2) . . ?
C69 C56 C79 120.9(3) . . ?
C69 C56 H56 119.6 . . ?
C79 C56 H56 119.6 . . ?
C63 C61 C62 110.4(3) . . ?
C63 C61 P11 112.2(2) . . ?
C62 C61 P11 111.1(2) . . ?
C63 C61 H61 107.7 . . ?
C62 C61 H61 107.7 . . ?
P11 C61 H61 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C64 C65 111.7(3) . . ?
C66 C64 P11 114.3(2) . . ?
C65 C64 P11 112.5(2) . . ?
C66 C64 H64 105.8 . . ?
C65 C64 H64 105.8 . . ?
P11 C64 H64 105.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 O67 P11 111.9(2) . . ?
C69 C68 C55 124.6(3) . . ?
C69 C68 O67 118.8(3) . . ?
C55 C68 O67 116.6(3) . . ?
C68 C69 C56 117.3(3) . . ?
C68 C69 H69 121.3 . . ?
C56 C69 H69 121.3 . . ?
C73 C71 C72 110.8(3) . . ?
C73 C71 P12 113.7(3) . . ?
C72 C71 P12 110.8(3) . . ?
C73 C71 H71 107.1 . . ?
C72 C71 H71 107.1 . . ?
P12 C71 H71 107.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 110.5(3) . . ?
C76 C74 P12 111.3(2) . . ?
C75 C74 P12 111.7(2) . . ?
C76 C74 H74 107.7 . . ?
C75 C74 H74 107.7 . . ?
P12 C74 H74 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 N77 P12 116.8(2) . . ?
C78 N77 H77 122(3) . . ?
P12 N77 H77 121(3) . . ?
C79 C78 N77 123.6(3) . . ?
C79 C78 C55 121.4(3) . . ?
N77 C78 C55 115.0(3) . . ?
C78 C79 C56 119.7(3) . . ?
C78 C79 H79 120.1 . . ?
C56 C79 H79 120.1 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 O17 179.50(14) . . . . ?
C3 Fe1 P1 O17 79.67(14) . . . . ?
C5 Fe1 P1 O17 -11.67(13) . . . . ?
P2 Fe1 P1 O17 -49.99(14) . . . . ?
C1 Fe1 P1 C11 66.75(18) . . . . ?
C3 Fe1 P1 C11 -33.09(18) . . . . ?
C5 Fe1 P1 C11 -124.43(16) . . . . ?
P2 Fe1 P1 C11 -162.75(15) . . . . ?
C1 Fe1 P1 C14 -69.07(17) . . . . ?
C3 Fe1 P1 C14 -168.90(16) . . . . ?
C5 Fe1 P1 C14 99.75(16) . . . . ?
P2 Fe1 P1 C14 61.43(16) . . . . ?
C1 Fe1 P2 N27 175.01(16) . . . . ?
C3 Fe1 P2 N27 -85.77(16) . . . . ?
C5 Fe1 P2 N27 6.47(14) . . . . ?
P1 Fe1 P2 N27 44.50(15) . . . . ?
C1 Fe1 P2 C21 -69.62(17) . . . . ?
C3 Fe1 P2 C21 29.61(17) . . . . ?
C5 Fe1 P2 C21 121.84(16) . . . . ?
P1 Fe1 P2 C21 159.88(14) . . . . ?
C1 Fe1 P2 C24 59.64(16) . . . . ?
C3 Fe1 P2 C24 158.86(17) . . . . ?
C5 Fe1 P2 C24 -108.90(16) . . . . ?
P1 Fe1 P2 C24 -70.87(16) . . . . ?
C1 Fe1 C5 C18 85.4(8) . . . . ?
C3 Fe1 C5 C18 -91.0(3) . . . . ?
P1 Fe1 C5 C18 8.2(2) . . . . ?
P2 Fe1 C5 C18 173.5(3) . . . . ?
C1 Fe1 C5 C28 -92.1(8) . . . . ?
C3 Fe1 C5 C28 91.5(3) . . . . ?
P1 Fe1 C5 C28 -169.3(3) . . . . ?
P2 Fe1 C5 C28 -4.0(2) . . . . ?
O17 P1 C11 C12 -63.8(3) . . . . ?
C14 P1 C11 C12 -166.5(2) . . . . ?
Fe1 P1 C11 C12 53.7(3) . . . . ?
O17 P1 C11 C13 172.6(2) . . . . ?
C14 P1 C11 C13 69.9(3) . . . . ?
Fe1 P1 C11 C13 -69.9(3) . . . . ?
O17 P1 C14 C16 -62.5(3) . . . . ?
C11 P1 C14 C16 38.6(3) . . . . ?
Fe1 P1 C14 C16 -178.3(2) . . . . ?
O17 P1 C14 C15 167.9(3) . . . . ?
C11 P1 C14 C15 -90.9(3) . . . . ?
Fe1 P1 C14 C15 52.2(3) . . . . ?
C11 P1 O17 C18 144.5(2) . . . . ?
C14 P1 O17 C18 -107.7(2) . . . . ?
Fe1 P1 O17 C18 15.0(2) . . . . ?
C28 C5 C18 C19 -1.5(5) . . . . ?
Fe1 C5 C18 C19 -179.1(2) . . . . ?
C28 C5 C18 O17 176.8(3) . . . . ?
Fe1 C5 C18 O17 -0.9(4) . . . . ?
P1 O17 C18 C5 -10.0(4) . . . . ?
P1 O17 C18 C19 168.3(2) . . . . ?
C29 C6 C19 C18 0.3(5) . . . . ?
C5 C18 C19 C6 0.9(5) . . . . ?
O17 C18 C19 C6 -177.4(3) . . . . ?
N27 P2 C21 C22 39.6(3) . . . . ?
C24 P2 C21 C22 147.9(2) . . . . ?
Fe1 P2 C21 C22 -76.4(2) . . . . ?
N27 P2 C21 C23 164.1(2) . . . . ?
C24 P2 C21 C23 -87.7(3) . . . . ?
Fe1 P2 C21 C23 48.0(3) . . . . ?
N27 P2 C24 C25 -172.4(3) . . . . ?
C21 P2 C24 C25 80.6(3) . . . . ?
Fe1 P2 C24 C25 -57.1(3) . . . . ?
N27 P2 C24 C26 -47.5(3) . . . . ?
C21 P2 C24 C26 -154.6(2) . . . . ?
Fe1 P2 C24 C26 67.7(3) . . . . ?
C21 P2 N27 C28 -137.7(2) . . . . ?
C24 P2 N27 C28 115.4(3) . . . . ?
Fe1 P2 N27 C28 -9.5(3) . . . . ?
P2 N27 C28 C29 -172.2(3) . . . . ?
P2 N27 C28 C5 7.3(4) . . . . ?
C18 C5 C28 C29 1.1(5) . . . . ?
Fe1 C5 C28 C29 178.7(2) . . . . ?
C18 C5 C28 N27 -178.5(3) . . . . ?
Fe1 C5 C28 N27 -0.9(4) . . . . ?
C19 C6 C29 C28 -0.6(5) . . . . ?
N27 C28 C29 C6 179.5(3) . . . . ?
C5 C28 C29 C6 0.0(5) . . . . ?
C53 Fe2 P12 N77 -171.96(16) . . . . ?
C51 Fe2 P12 N77 91.05(16) . . . . ?
C55 Fe2 P12 N77 -2.88(14) . . . . ?
P11 Fe2 P12 N77 -34.66(16) . . . . ?
C53 Fe2 P12 C71 -56.88(18) . . . . ?
C51 Fe2 P12 C71 -153.87(18) . . . . ?
C55 Fe2 P12 C71 112.19(17) . . . . ?
P11 Fe2 P12 C71 80.42(18) . . . . ?
C53 Fe2 P12 C74 72.21(17) . . . . ?
C51 Fe2 P12 C74 -24.79(17) . . . . ?
C55 Fe2 P12 C74 -118.72(16) . . . . ?
P11 Fe2 P12 C74 -150.50(15) . . . . ?
C53 Fe2 P11 O67 -179.25(15) . . . . ?
C51 Fe2 P11 O67 -82.81(14) . . . . ?
C55 Fe2 P11 O67 11.55(13) . . . . ?
P12 Fe2 P11 O67 43.55(15) . . . . ?
C53 Fe2 P11 C64 -68.26(17) . . . . ?
C51 Fe2 P11 C64 28.19(17) . . . . ?
C55 Fe2 P11 C64 122.55(15) . . . . ?
P12 Fe2 P11 C64 154.55(14) . . . . ?
C53 Fe2 P11 C61 66.78(18) . . . . ?
C51 Fe2 P11 C61 163.22(17) . . . . ?
C55 Fe2 P11 C61 -102.42(16) . . . . ?
P12 Fe2 P11 C61 -70.42(17) . . . . ?
C53 Fe2 C55 C68 -87.2(8) . . . . ?
C51 Fe2 C55 C68 87.1(3) . . . . ?
P11 Fe2 C55 C68 -6.6(2) . . . . ?
P12 Fe2 C55 C68 -175.0(3) . . . . ?
C53 Fe2 C55 C78 88.4(8) . . . . ?
C51 Fe2 C55 C78 -97.3(3) . . . . ?
P11 Fe2 C55 C78 169.0(3) . . . . ?
P12 Fe2 C55 C78 0.6(2) . . . . ?
O67 P11 C61 C63 -179.9(3) . . . . ?
C64 P11 C61 C63 77.9(3) . . . . ?
Fe2 P11 C61 C63 -61.9(3) . . . . ?
O67 P11 C61 C62 -55.8(3) . . . . ?
C64 P11 C61 C62 -158.0(3) . . . . ?
Fe2 P11 C61 C62 62.2(3) . . . . ?
O67 P11 C64 C66 -60.6(3) . . . . ?
C61 P11 C64 C66 42.7(3) . . . . ?
Fe2 P11 C64 C66 -176.70(19) . . . . ?
O67 P11 C64 C65 170.6(2) . . . . ?
C61 P11 C64 C65 -86.1(3) . . . . ?
Fe2 P11 C64 C65 54.5(3) . . . . ?
C64 P11 O67 C68 -140.4(2) . . . . ?
C61 P11 O67 C68 110.9(2) . . . . ?
Fe2 P11 O67 C68 -16.2(2) . . . . ?
C78 C55 C68 C69 1.0(5) . . . . ?
Fe2 C55 C68 C69 176.9(3) . . . . ?
C78 C55 C68 O67 -177.7(3) . . . . ?
Fe2 C55 C68 O67 -1.8(4) . . . . ?
P11 O67 C68 C69 -166.5(2) . . . . ?
P11 O67 C68 C55 12.3(3) . . . . ?
C55 C68 C69 C56 -0.2(5) . . . . ?
O67 C68 C69 C56 178.5(3) . . . . ?
C79 C56 C69 C68 0.0(5) . . . . ?
N77 P12 C71 C73 175.7(3) . . . . ?
C74 P12 C71 C73 -76.5(3) . . . . ?
Fe2 P12 C71 C73 60.2(3) . . . . ?
N77 P12 C71 C72 50.1(3) . . . . ?
C74 P12 C71 C72 157.9(3) . . . . ?
Fe2 P12 C71 C72 -65.4(3) . . . . ?
N77 P12 C74 C76 -39.1(3) . . . . ?
C71 P12 C74 C76 -146.6(3) . . . . ?
Fe2 P12 C74 C76 77.0(3) . . . . ?
N77 P12 C74 C75 -163.2(3) . . . . ?
C71 P12 C74 C75 89.3(3) . . . . ?
Fe2 P12 C74 C75 -47.1(3) . . . . ?
C71 P12 N77 C78 -120.8(3) . . . . ?
C74 P12 N77 C78 132.2(3) . . . . ?
Fe2 P12 N77 C78 5.3(3) . . . . ?
P12 N77 C78 C79 174.7(3) . . . . ?
P12 N77 C78 C55 -5.3(4) . . . . ?
C68 C55 C78 C79 -1.7(5) . . . . ?
Fe2 C55 C78 C79 -177.5(2) . . . . ?
C68 C55 C78 N77 178.4(3) . . . . ?
Fe2 C55 C78 N77 2.6(4) . . . . ?
N77 C78 C79 C56 -178.6(3) . . . . ?
C55 C78 C79 C56 1.5(5) . . . . ?
C69 C56 C79 C78 -0.6(5) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR SJ136                                                #
#----------------------------------------------------------------------------#
