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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may 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_AY132
_database_code_depnum_ccdc_archive 'CCDC 1015588'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H49 Fe O P3, F6 P, C H2 Cl2'
_chemical_formula_sum            'C51 H51 Cl2 F6 Fe O P4'
_chemical_formula_weight         1044.55
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7886(13)
_cell_length_b                   17.372(2)
_cell_length_c                   22.188(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.649(5)
_cell_angle_gamma                90
_cell_volume                     4924.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.42
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.605
_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  0.829
_exptl_absorpt_correction_T_max  0.959


#----------------------------------------------------------------------------#
#                   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  0.0547
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_number            43548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             11183
_reflns_number_gt                8479
_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, 1999),
           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)+(0.0494P)²+4.1444P] 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         11183
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.07


#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 0.09144(2) 0.301347(19) 0.240439(14) 0.01761(9) Uani 1 1 d . . .
P1 P 0.01082(5) 0.40635(3) 0.27943(3) 0.01928(13) Uani 1 1 d . . .
P2 P -0.05576(5) 0.23884(3) 0.26449(3) 0.01828(13) Uani 1 1 d . . .
C1 C 0.19549(19) 0.35468(15) 0.17982(11) 0.0265(5) Uani 1 1 d . . .
C2 C 0.10910(19) 0.32247(16) 0.14477(11) 0.0265(5) Uani 1 1 d . . .
C3 C 0.10888(18) 0.24168(16) 0.15491(11) 0.0260(5) Uani 1 1 d . . .
C4 C 0.19277(19) 0.22346(15) 0.19706(11) 0.0263(5) Uani 1 1 d . . .
C5 C 0.24775(18) 0.29342(15) 0.21139(11) 0.0255(5) Uani 1 1 d . . .
C6 C 0.2357(2) 0.43559(16) 0.17414(13) 0.0354(6) Uani 1 1 d . . .
H6A H 0.2637 0.4534 0.2135 0.053 Uiso 1 1 calc R . .
H6B H 0.1783 0.4694 0.16 0.053 Uiso 1 1 calc R . .
H6C H 0.2912 0.4367 0.1451 0.053 Uiso 1 1 calc R . .
C7 C 0.0457(2) 0.36600(18) 0.09703(12) 0.0368(7) Uani 1 1 d . . .
H7A H 0.0909 0.3809 0.0645 0.055 Uiso 1 1 calc R . .
H7B H 0.016 0.4122 0.1149 0.055 Uiso 1 1 calc R . .
H7C H -0.0111 0.3331 0.0806 0.055 Uiso 1 1 calc R . .
C8 C 0.0424(2) 0.18417(17) 0.11995(12) 0.0354(6) Uani 1 1 d . . .
H8A H -0.0299 0.2029 0.116 0.053 Uiso 1 1 calc R . .
H8B H 0.0441 0.1348 0.1413 0.053 Uiso 1 1 calc R . .
H8C H 0.0697 0.1774 0.0797 0.053 Uiso 1 1 calc R . .
C9 C 0.2237(2) 0.14499(16) 0.22012(13) 0.0364(7) Uani 1 1 d . . .
H9A H 0.1625 0.111 0.2181 0.055 Uiso 1 1 calc R . .
H9B H 0.2508 0.1491 0.2621 0.055 Uiso 1 1 calc R . .
H9C H 0.2781 0.1237 0.1953 0.055 Uiso 1 1 calc R . .
C10 C 0.35003(19) 0.29850(18) 0.24734(13) 0.0343(6) Uani 1 1 d . . .
H10A H 0.4067 0.2804 0.2227 0.051 Uiso 1 1 calc R . .
H10B H 0.3469 0.2664 0.2835 0.051 Uiso 1 1 calc R . .
H10C H 0.3632 0.3521 0.2592 0.051 Uiso 1 1 calc R . .
C11 C -0.09982(19) 0.37240(14) 0.32402(11) 0.0252(5) Uani 1 1 d . . .
H11A H -0.0972 0.3989 0.3636 0.03 Uiso 1 1 calc R . .
H11B H -0.1668 0.3862 0.3025 0.03 Uiso 1 1 calc R . .
C12 C -0.09627(18) 0.28518(13) 0.33422(10) 0.0204(5) Uani 1 1 d . . .
H12A H -0.1662 0.2662 0.3446 0.024 Uiso 1 1 calc R . .
H12B H -0.0458 0.2727 0.368 0.024 Uiso 1 1 calc R . .
C13 C 0.09474(19) 0.46169(14) 0.33286(11) 0.0234(5) Uani 1 1 d . . .
C14 C 0.20040(19) 0.44424(14) 0.34312(11) 0.0261(5) Uani 1 1 d . . .
H14 H 0.2311 0.4037 0.3213 0.031 Uiso 1 1 calc R . .
C15 C 0.2615(2) 0.48629(16) 0.38552(13) 0.0339(6) Uani 1 1 d . . .
H15 H 0.3333 0.4737 0.3927 0.041 Uiso 1 1 calc R . .
C16 C 0.2180(2) 0.54578(17) 0.41694(13) 0.0384(7) Uani 1 1 d . . .
H16 H 0.2594 0.5736 0.4461 0.046 Uiso 1 1 calc R . .
C17 C 0.1139(2) 0.56489(17) 0.40583(13) 0.0398(7) Uani 1 1 d . . .
H17 H 0.0845 0.6068 0.4267 0.048 Uiso 1 1 calc R . .
C18 C 0.0519(2) 0.52309(15) 0.36417(12) 0.0321(6) Uani 1 1 d . . .
H18 H -0.0196 0.5364 0.357 0.039 Uiso 1 1 calc R . .
C19 C -0.04503(18) 0.48180(13) 0.22978(11) 0.0223(5) Uani 1 1 d . . .
C20 C 0.0190(2) 0.54291(15) 0.21245(12) 0.0282(6) Uani 1 1 d . . .
H20 H 0.0881 0.5472 0.2298 0.034 Uiso 1 1 calc R . .
C21 C -0.0171(2) 0.59719(15) 0.17032(13) 0.0357(6) Uani 1 1 d . . .
H21 H 0.0277 0.6374 0.1583 0.043 Uiso 1 1 calc R . .
C22 C -0.1192(2) 0.59241(16) 0.14577(13) 0.0382(7) Uani 1 1 d . . .
H22 H -0.1442 0.6291 0.1168 0.046 Uiso 1 1 calc R . .
C23 C -0.1839(2) 0.53390(16) 0.16385(13) 0.0359(6) Uani 1 1 d . . .
H23 H -0.254 0.5313 0.1478 0.043 Uiso 1 1 calc R . .
C24 C -0.1477(2) 0.47887(15) 0.20518(12) 0.0292(6) Uani 1 1 d . . .
H24 H -0.1932 0.4388 0.2169 0.035 Uiso 1 1 calc R . .
C25 C -0.17390(18) 0.24504(14) 0.21513(11) 0.0236(5) Uani 1 1 d . . .
C26 C -0.1777(2) 0.29512(15) 0.16600(11) 0.0264(5) Uani 1 1 d . . .
H26 H -0.1172 0.3241 0.1573 0.032 Uiso 1 1 calc R . .
C27 C -0.2682(2) 0.30331(17) 0.12962(13) 0.0365(6) Uani 1 1 d . . .
H27 H -0.2697 0.3379 0.0964 0.044 Uiso 1 1 calc R . .
C28 C -0.3562(2) 0.26098(19) 0.14188(14) 0.0420(7) Uani 1 1 d . . .
H28 H -0.4182 0.2662 0.117 0.05 Uiso 1 1 calc R . .
C29 C -0.3539(2) 0.21077(18) 0.19060(15) 0.0436(7) Uani 1 1 d . . .
H29 H -0.4144 0.1815 0.1988 0.052 Uiso 1 1 calc R . .
C30 C -0.2635(2) 0.20319(16) 0.22739(13) 0.0342(6) Uani 1 1 d . . .
H30 H -0.2627 0.1693 0.261 0.041 Uiso 1 1 calc R . .
C31 C -0.04592(18) 0.13602(13) 0.28123(11) 0.0225(5) Uani 1 1 d . . .
C32 C -0.0759(2) 0.08134(16) 0.23724(13) 0.0335(6) Uani 1 1 d . . .
H32 H -0.1038 0.0979 0.199 0.04 Uiso 1 1 calc R . .
C33 C -0.0652(2) 0.00314(17) 0.24920(15) 0.0441(8) Uani 1 1 d . . .
H33 H -0.0852 -0.0335 0.219 0.053 Uiso 1 1 calc R . .
C34 C -0.0250(2) -0.02163(16) 0.30571(15) 0.0411(7) Uani 1 1 d . . .
H34 H -0.0185 -0.0751 0.3142 0.049 Uiso 1 1 calc R . .
C35 C 0.0050(2) 0.03186(15) 0.34897(14) 0.0337(6) Uani 1 1 d . . .
H35 H 0.0328 0.015 0.3872 0.04 Uiso 1 1 calc R . .
C36 C -0.00510(19) 0.11018(14) 0.33729(12) 0.0257(5) Uani 1 1 d . . .
H36 H 0.0158 0.1464 0.3676 0.031 Uiso 1 1 calc R . .
C37 C 0.14155(17) 0.26842(13) 0.31747(10) 0.0193(5) Uani 1 1 d . . .
C38 C 0.18465(18) 0.24866(14) 0.36551(11) 0.0231(5) Uani 1 1 d . . .
O39 O 0.38374(13) 0.22843(11) 0.41158(9) 0.0322(4) Uani 1 1 d . . .
P3 P 0.27206(5) 0.23358(4) 0.42710(3) 0.02121(14) Uani 1 1 d . . .
C40 C 0.2298(2) 0.14664(14) 0.46341(11) 0.0244(5) Uani 1 1 d . . .
C41 C 0.1292(2) 0.14012(15) 0.48416(11) 0.0289(6) Uani 1 1 d . . .
H41 H 0.0812 0.1815 0.4786 0.035 Uiso 1 1 calc R . .
C42 C 0.0987(2) 0.07351(16) 0.51294(12) 0.0352(6) Uani 1 1 d . . .
H42 H 0.0301 0.0694 0.5272 0.042 Uiso 1 1 calc R . .
C43 C 0.1681(3) 0.01321(17) 0.52080(13) 0.0412(7) Uani 1 1 d . . .
H43 H 0.1468 -0.0325 0.5404 0.049 Uiso 1 1 calc R . .
C44 C 0.2674(3) 0.01864(16) 0.50062(14) 0.0458(8) Uani 1 1 d . . .
H44 H 0.3145 -0.0233 0.5062 0.055 Uiso 1 1 calc R . .
C45 C 0.3003(2) 0.08596(16) 0.47162(13) 0.0375(7) Uani 1 1 d . . .
H45 H 0.3694 0.0899 0.4579 0.045 Uiso 1 1 calc R . .
C46 C 0.24652(19) 0.31328(14) 0.47703(11) 0.0236(5) Uani 1 1 d . . .
C47 C 0.1482(2) 0.34621(15) 0.48052(12) 0.0311(6) Uani 1 1 d . . .
H47 H 0.0907 0.3268 0.4565 0.037 Uiso 1 1 calc R . .
C48 C 0.1341(3) 0.40799(17) 0.51955(14) 0.0414(7) Uani 1 1 d . . .
H48 H 0.0669 0.4308 0.5221 0.05 Uiso 1 1 calc R . .
C49 C 0.2181(3) 0.43589(18) 0.55457(14) 0.0458(8) Uani 1 1 d . . .
H49 H 0.2084 0.478 0.5811 0.055 Uiso 1 1 calc R . .
C50 C 0.3153(3) 0.40326(17) 0.55129(14) 0.0458(8) Uani 1 1 d . . .
H50 H 0.3725 0.4226 0.5756 0.055 Uiso 1 1 calc R . .
C51 C 0.3300(2) 0.34196(16) 0.51240(12) 0.0347(6) Uani 1 1 d . . .
H51 H 0.3975 0.3196 0.51 0.042 Uiso 1 1 calc R . .
P5 P 0.82816(6) 0.22446(4) 0.51316(3) 0.02977(16) Uani 1 1 d . . .
F51 F 0.71577(16) 0.19373(13) 0.49012(12) 0.0779(7) Uani 1 1 d . . .
F52 F 0.77667(18) 0.26947(11) 0.56633(10) 0.0707(7) Uani 1 1 d . . .
F53 F 0.84228(19) 0.14960(11) 0.55423(9) 0.0677(6) Uani 1 1 d . . .
F54 F 0.94116(14) 0.25481(12) 0.53505(9) 0.0581(5) Uani 1 1 d . . .
F55 F 0.87899(16) 0.17955(10) 0.45865(8) 0.0536(5) Uani 1 1 d . . .
F56 F 0.81525(15) 0.29986(10) 0.47181(9) 0.0515(5) Uani 1 1 d . . .
C101 C 0.5842(3) 0.3241(2) 0.40501(18) 0.0570(9) Uani 1 1 d . . .
H10D H 0.5204 0.2943 0.4133 0.068 Uiso 1 1 calc R . .
H10E H 0.6429 0.3018 0.4299 0.068 Uiso 1 1 calc R . .
Cl11 Cl 0.56598(11) 0.41830(7) 0.42736(7) 0.1016(4) Uani 1 1 d . . .
Cl12 Cl 0.61102(7) 0.31273(5) 0.32819(5) 0.0584(2) 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 C37 1.886(2) . ?
Fe1 C5 2.133(2) . ?
Fe1 C4 2.133(2) . ?
Fe1 C1 2.146(2) . ?
Fe1 C2 2.176(2) . ?
Fe1 C3 2.183(2) . ?
Fe1 P2 2.2584(7) . ?
Fe1 P1 2.2851(7) . ?
P1 C13 1.834(2) . ?
P1 C19 1.836(2) . ?
P1 C11 1.860(2) . ?
P2 C31 1.828(2) . ?
P2 C25 1.828(2) . ?
P2 C12 1.840(2) . ?
C1 C5 1.424(4) . ?
C1 C2 1.435(4) . ?
C1 C6 1.504(4) . ?
C2 C3 1.421(4) . ?
C2 C7 1.507(4) . ?
C3 C4 1.426(3) . ?
C3 C8 1.504(4) . ?
C4 C5 1.432(4) . ?
C4 C9 1.503(4) . ?
C5 C10 1.503(3) . ?
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 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.532(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.393(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.400(4) . ?
C14 H14 0.95 . ?
C15 C16 1.378(4) . ?
C15 H15 0.95 . ?
C16 C17 1.383(4) . ?
C16 H16 0.95 . ?
C17 C18 1.394(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.400(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.392(4) . ?
C20 H20 0.95 . ?
C21 C22 1.394(4) . ?
C21 H21 0.95 . ?
C22 C23 1.381(4) . ?
C22 H22 0.95 . ?
C23 C24 1.389(4) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.394(3) . ?
C25 C30 1.394(4) . ?
C26 C27 1.388(4) . ?
C26 H26 0.95 . ?
C27 C28 1.382(4) . ?
C27 H27 0.95 . ?
C28 C29 1.388(4) . ?
C28 H28 0.95 . ?
C29 C30 1.391(4) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.400(3) . ?
C31 C32 1.403(4) . ?
C32 C33 1.390(4) . ?
C32 H32 0.95 . ?
C33 C34 1.401(5) . ?
C33 H33 0.95 . ?
C34 C35 1.378(4) . ?
C34 H34 0.95 . ?
C35 C36 1.390(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.226(3) . ?
C38 P3 1.745(2) . ?
O39 P3 1.4873(18) . ?
P3 C40 1.806(3) . ?
P3 C46 1.812(2) . ?
C40 C41 1.391(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.386(4) . ?
C41 H41 0.95 . ?
C42 C43 1.378(4) . ?
C42 H42 0.95 . ?
C43 C44 1.370(5) . ?
C43 H43 0.95 . ?
C44 C45 1.409(4) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C47 1.387(4) . ?
C46 C51 1.388(4) . ?
C47 C48 1.396(4) . ?
C47 H47 0.95 . ?
C48 C49 1.385(5) . ?
C48 H48 0.95 . ?
C49 C50 1.371(5) . ?
C49 H49 0.95 . ?
C50 C51 1.389(4) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
P5 F52 1.5839(19) . ?
P5 F54 1.5929(19) . ?
P5 F53 1.593(2) . ?
P5 F51 1.595(2) . ?
P5 F55 1.6021(18) . ?
P5 F56 1.6033(19) . ?
C101 Cl11 1.728(4) . ?
C101 Cl12 1.765(4) . ?
C101 H10D 0.99 . ?
C101 H10E 0.99 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Fe1 C5 88.30(10) . . ?
C37 Fe1 C4 91.63(10) . . ?
C5 Fe1 C4 39.24(10) . . ?
C37 Fe1 C1 120.29(10) . . ?
C5 Fe1 C1 38.87(10) . . ?
C4 Fe1 C1 65.41(10) . . ?
C37 Fe1 C2 152.72(9) . . ?
C5 Fe1 C2 64.86(9) . . ?
C4 Fe1 C2 64.80(10) . . ?
C1 Fe1 C2 38.78(9) . . ?
C37 Fe1 C3 126.85(10) . . ?
C5 Fe1 C3 64.65(9) . . ?
C4 Fe1 C3 38.56(9) . . ?
C1 Fe1 C3 64.46(10) . . ?
C2 Fe1 C3 38.06(10) . . ?
C37 Fe1 P2 83.81(7) . . ?
C5 Fe1 P2 147.50(7) . . ?
C4 Fe1 P2 109.39(7) . . ?
C1 Fe1 P2 154.63(7) . . ?
C2 Fe1 P2 115.89(7) . . ?
C3 Fe1 P2 95.56(7) . . ?
C37 Fe1 P1 92.26(7) . . ?
C5 Fe1 P1 127.70(7) . . ?
C4 Fe1 P1 166.21(7) . . ?
C1 Fe1 P1 101.33(7) . . ?
C2 Fe1 P1 107.68(7) . . ?
C3 Fe1 P1 140.74(7) . . ?
P2 Fe1 P1 84.19(2) . . ?
C13 P1 C19 102.33(11) . . ?
C13 P1 C11 105.03(11) . . ?
C19 P1 C11 105.15(11) . . ?
C13 P1 Fe1 113.72(8) . . ?
C19 P1 Fe1 120.84(8) . . ?
C11 P1 Fe1 108.42(8) . . ?
C31 P2 C25 103.10(11) . . ?
C31 P2 C12 106.03(11) . . ?
C25 P2 C12 102.77(11) . . ?
C31 P2 Fe1 117.88(8) . . ?
C25 P2 Fe1 120.34(8) . . ?
C12 P2 Fe1 104.98(8) . . ?
C5 C1 C2 107.9(2) . . ?
C5 C1 C6 125.8(2) . . ?
C2 C1 C6 125.2(2) . . ?
C5 C1 Fe1 70.09(13) . . ?
C2 C1 Fe1 71.77(13) . . ?
C6 C1 Fe1 132.87(18) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 C7 127.0(2) . . ?
C1 C2 C7 124.1(2) . . ?
C3 C2 Fe1 71.22(14) . . ?
C1 C2 Fe1 69.45(13) . . ?
C7 C2 Fe1 133.89(17) . . ?
C2 C3 C4 108.4(2) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 C8 125.5(2) . . ?
C2 C3 Fe1 70.72(14) . . ?
C4 C3 Fe1 68.85(13) . . ?
C8 C3 Fe1 133.31(17) . . ?
C3 C4 C5 107.7(2) . . ?
C3 C4 C9 127.1(2) . . ?
C5 C4 C9 125.1(2) . . ?
C3 C4 Fe1 72.60(13) . . ?
C5 C4 Fe1 70.36(13) . . ?
C9 C4 Fe1 125.28(18) . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 C10 126.5(2) . . ?
C4 C5 C10 125.0(2) . . ?
C1 C5 Fe1 71.05(13) . . ?
C4 C5 Fe1 70.40(13) . . ?
C10 C5 Fe1 129.85(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 111.97(16) . . ?
C12 C11 H11A 109.2 . . ?
P1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
P1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 P2 108.42(16) . . ?
C11 C12 H12A 110 . . ?
P2 C12 H12A 110 . . ?
C11 C12 H12B 110 . . ?
P2 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 P1 121.71(19) . . ?
C18 C13 P1 119.35(19) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 118.0(2) . . ?
C24 C19 P1 122.69(19) . . ?
C20 C19 P1 119.22(19) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 P2 120.20(19) . . ?
C30 C25 P2 121.1(2) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 P2 120.87(18) . . ?
C32 C31 P2 120.4(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 Fe1 173.1(2) . . ?
C37 C38 P3 165.7(2) . . ?
O39 P3 C38 114.51(11) . . ?
O39 P3 C40 111.29(11) . . ?
C38 P3 C40 106.32(11) . . ?
O39 P3 C46 112.93(11) . . ?
C38 P3 C46 103.71(12) . . ?
C40 P3 C46 107.47(11) . . ?
C41 C40 C45 119.9(2) . . ?
C41 C40 P3 121.06(19) . . ?
C45 C40 P3 119.1(2) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 118.9(3) . . ?
C40 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 C51 119.7(2) . . ?
C47 C46 P3 122.6(2) . . ?
C51 C46 P3 117.7(2) . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120 . . ?
C51 C50 H50 120 . . ?
C46 C51 C50 120.3(3) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
F52 P5 F54 90.69(12) . . ?
F52 P5 F53 90.97(12) . . ?
F54 P5 F53 91.07(12) . . ?
F52 P5 F51 90.26(13) . . ?
F54 P5 F51 179.00(14) . . ?
F53 P5 F51 89.24(13) . . ?
F52 P5 F55 179.12(14) . . ?
F54 P5 F55 89.85(11) . . ?
F53 P5 F55 89.72(11) . . ?
F51 P5 F55 89.20(13) . . ?
F52 P5 F56 89.29(11) . . ?
F54 P5 F56 88.40(11) . . ?
F53 P5 F56 179.41(13) . . ?
F51 P5 F56 91.29(12) . . ?
F55 P5 F56 90.03(10) . . ?
Cl11 C101 Cl12 114.7(2) . . ?
Cl11 C101 H10D 108.6 . . ?
Cl12 C101 H10D 108.6 . . ?
Cl11 C101 H10E 108.6 . . ?
Cl12 C101 H10E 108.6 . . ?
H10D C101 H10E 107.6 . . ?


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
C37 Fe1 P1 C13 48.45(11) . . . . ?
C5 Fe1 P1 C13 -41.14(12) . . . . ?
C4 Fe1 P1 C13 -57.8(3) . . . . ?
C1 Fe1 P1 C13 -73.06(11) . . . . ?
C2 Fe1 P1 C13 -112.65(11) . . . . ?
C3 Fe1 P1 C13 -136.33(13) . . . . ?
P2 Fe1 P1 C13 131.99(9) . . . . ?
C37 Fe1 P1 C19 170.73(11) . . . . ?
C5 Fe1 P1 C19 81.14(13) . . . . ?
C4 Fe1 P1 C19 64.5(3) . . . . ?
C1 Fe1 P1 C19 49.22(12) . . . . ?
C2 Fe1 P1 C19 9.63(12) . . . . ?
C3 Fe1 P1 C19 -14.05(15) . . . . ?
P2 Fe1 P1 C19 -105.73(9) . . . . ?
C37 Fe1 P1 C11 -67.96(11) . . . . ?
C5 Fe1 P1 C11 -157.55(12) . . . . ?
C4 Fe1 P1 C11 -174.2(3) . . . . ?
C1 Fe1 P1 C11 170.52(11) . . . . ?
C2 Fe1 P1 C11 130.93(11) . . . . ?
C3 Fe1 P1 C11 107.25(14) . . . . ?
P2 Fe1 P1 C11 15.58(9) . . . . ?
C37 Fe1 P2 C31 -59.39(11) . . . . ?
C5 Fe1 P2 C31 17.55(16) . . . . ?
C4 Fe1 P2 C31 30.16(12) . . . . ?
C1 Fe1 P2 C31 103.44(19) . . . . ?
C2 Fe1 P2 C31 100.84(12) . . . . ?
C3 Fe1 P2 C31 67.16(11) . . . . ?
P1 Fe1 P2 C31 -152.30(9) . . . . ?
C37 Fe1 P2 C25 173.26(12) . . . . ?
C5 Fe1 P2 C25 -109.80(16) . . . . ?
C4 Fe1 P2 C25 -97.19(12) . . . . ?
C1 Fe1 P2 C25 -23.9(2) . . . . ?
C2 Fe1 P2 C25 -26.51(12) . . . . ?
C3 Fe1 P2 C25 -60.19(12) . . . . ?
P1 Fe1 P2 C25 80.34(9) . . . . ?
C37 Fe1 P2 C12 58.32(11) . . . . ?
C5 Fe1 P2 C12 135.26(15) . . . . ?
C4 Fe1 P2 C12 147.87(11) . . . . ?
C1 Fe1 P2 C12 -138.85(18) . . . . ?
C2 Fe1 P2 C12 -141.45(11) . . . . ?
C3 Fe1 P2 C12 -175.13(11) . . . . ?
P1 Fe1 P2 C12 -34.60(8) . . . . ?
C37 Fe1 C1 C5 38.78(18) . . . . ?
C4 Fe1 C1 C5 -37.86(15) . . . . ?
C2 Fe1 C1 C5 -117.6(2) . . . . ?
C3 Fe1 C1 C5 -80.60(16) . . . . ?
P2 Fe1 C1 C5 -121.35(17) . . . . ?
P1 Fe1 C1 C5 138.19(13) . . . . ?
C37 Fe1 C1 C2 156.39(15) . . . . ?
C5 Fe1 C1 C2 117.6(2) . . . . ?
C4 Fe1 C1 C2 79.75(16) . . . . ?
C3 Fe1 C1 C2 37.01(14) . . . . ?
P2 Fe1 C1 C2 -3.7(3) . . . . ?
P1 Fe1 C1 C2 -104.20(14) . . . . ?
C37 Fe1 C1 C6 -82.1(3) . . . . ?
C5 Fe1 C1 C6 -120.9(3) . . . . ?
C4 Fe1 C1 C6 -158.8(3) . . . . ?
C2 Fe1 C1 C6 121.5(3) . . . . ?
C3 Fe1 C1 C6 158.5(3) . . . . ?
P2 Fe1 C1 C6 117.7(2) . . . . ?
P1 Fe1 C1 C6 17.3(3) . . . . ?
C5 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 168.7(2) . . . . ?
Fe1 C1 C2 C3 -61.20(16) . . . . ?
C5 C1 C2 C7 -169.1(2) . . . . ?
C6 C1 C2 C7 -0.3(4) . . . . ?
Fe1 C1 C2 C7 129.8(2) . . . . ?
C5 C1 C2 Fe1 61.10(16) . . . . ?
C6 C1 C2 Fe1 -130.1(2) . . . . ?
C37 Fe1 C2 C3 69.3(3) . . . . ?
C5 Fe1 C2 C3 80.33(15) . . . . ?
C4 Fe1 C2 C3 36.78(14) . . . . ?
C1 Fe1 C2 C3 118.2(2) . . . . ?
P2 Fe1 C2 C3 -63.55(15) . . . . ?
P1 Fe1 C2 C3 -155.65(12) . . . . ?
C37 Fe1 C2 C1 -49.0(3) . . . . ?
C5 Fe1 C2 C1 -37.90(15) . . . . ?
C4 Fe1 C2 C1 -81.45(16) . . . . ?
C3 Fe1 C2 C1 -118.2(2) . . . . ?
P2 Fe1 C2 C1 178.22(12) . . . . ?
P1 Fe1 C2 C1 86.12(14) . . . . ?
C37 Fe1 C2 C7 -167.1(2) . . . . ?
C5 Fe1 C2 C7 -156.0(3) . . . . ?
C4 Fe1 C2 C7 160.5(3) . . . . ?
C1 Fe1 C2 C7 -118.1(3) . . . . ?
C3 Fe1 C2 C7 123.7(3) . . . . ?
P2 Fe1 C2 C7 60.1(3) . . . . ?
P1 Fe1 C2 C7 -32.0(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C7 C2 C3 C4 170.0(2) . . . . ?
Fe1 C2 C3 C4 -58.70(16) . . . . ?
C1 C2 C3 C8 -169.9(2) . . . . ?
C7 C2 C3 C8 -1.3(4) . . . . ?
Fe1 C2 C3 C8 130.0(2) . . . . ?
C1 C2 C3 Fe1 60.08(16) . . . . ?
C7 C2 C3 Fe1 -131.3(2) . . . . ?
C37 Fe1 C3 C2 -147.61(14) . . . . ?
C5 Fe1 C3 C2 -80.95(15) . . . . ?
C4 Fe1 C3 C2 -119.6(2) . . . . ?
C1 Fe1 C3 C2 -37.70(14) . . . . ?
P2 Fe1 C3 C2 125.98(13) . . . . ?
P1 Fe1 C3 C2 38.37(19) . . . . ?
C37 Fe1 C3 C4 -27.98(19) . . . . ?
C5 Fe1 C3 C4 38.68(15) . . . . ?
C1 Fe1 C3 C4 81.92(16) . . . . ?
C2 Fe1 C3 C4 119.6(2) . . . . ?
P2 Fe1 C3 C4 -114.39(14) . . . . ?
P1 Fe1 C3 C4 158.00(12) . . . . ?
C37 Fe1 C3 C8 91.5(3) . . . . ?
C5 Fe1 C3 C8 158.1(3) . . . . ?
C4 Fe1 C3 C8 119.4(3) . . . . ?
C1 Fe1 C3 C8 -158.6(3) . . . . ?
C2 Fe1 C3 C8 -120.9(3) . . . . ?
P2 Fe1 C3 C8 5.0(3) . . . . ?
P1 Fe1 C3 C8 -82.6(3) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C8 C3 C4 C5 169.2(2) . . . . ?
Fe1 C3 C4 C5 -61.98(16) . . . . ?
C2 C3 C4 C9 -178.7(2) . . . . ?
C8 C3 C4 C9 -7.4(4) . . . . ?
Fe1 C3 C4 C9 121.5(3) . . . . ?
C2 C3 C4 Fe1 59.86(16) . . . . ?
C8 C3 C4 Fe1 -128.9(2) . . . . ?
C37 Fe1 C4 C3 157.94(16) . . . . ?
C5 Fe1 C4 C3 -116.8(2) . . . . ?
C1 Fe1 C4 C3 -79.25(16) . . . . ?
C2 Fe1 C4 C3 -36.32(15) . . . . ?
P2 Fe1 C4 C3 73.93(15) . . . . ?
P1 Fe1 C4 C3 -95.7(3) . . . . ?
C37 Fe1 C4 C5 -85.30(15) . . . . ?
C1 Fe1 C4 C5 37.51(14) . . . . ?
C2 Fe1 C4 C5 80.44(16) . . . . ?
C3 Fe1 C4 C5 116.8(2) . . . . ?
P2 Fe1 C4 C5 -169.31(13) . . . . ?
P1 Fe1 C4 C5 21.0(4) . . . . ?
C37 Fe1 C4 C9 34.4(2) . . . . ?
C5 Fe1 C4 C9 119.7(3) . . . . ?
C1 Fe1 C4 C9 157.2(3) . . . . ?
C2 Fe1 C4 C9 -159.9(3) . . . . ?
C3 Fe1 C4 C9 -123.5(3) . . . . ?
P2 Fe1 C4 C9 -49.6(2) . . . . ?
P1 Fe1 C4 C9 140.7(2) . . . . ?
C2 C1 C5 C4 -1.2(3) . . . . ?
C6 C1 C5 C4 -169.9(2) . . . . ?
Fe1 C1 C5 C4 60.97(16) . . . . ?
C2 C1 C5 C10 171.8(2) . . . . ?
C6 C1 C5 C10 3.1(4) . . . . ?
Fe1 C1 C5 C10 -126.1(2) . . . . ?
C2 C1 C5 Fe1 -62.18(16) . . . . ?
C6 C1 C5 Fe1 129.1(2) . . . . ?
C3 C4 C5 C1 2.1(3) . . . . ?
C9 C4 C5 C1 178.7(2) . . . . ?
Fe1 C4 C5 C1 -61.38(16) . . . . ?
C3 C4 C5 C10 -171.0(2) . . . . ?
C9 C4 C5 C10 5.6(4) . . . . ?
Fe1 C4 C5 C10 125.5(2) . . . . ?
C3 C4 C5 Fe1 63.43(16) . . . . ?
C9 C4 C5 Fe1 -119.9(2) . . . . ?
C37 Fe1 C5 C1 -147.25(16) . . . . ?
C4 Fe1 C5 C1 118.1(2) . . . . ?
C2 Fe1 C5 C1 37.81(15) . . . . ?
C3 Fe1 C5 C1 80.07(16) . . . . ?
P2 Fe1 C5 C1 137.09(14) . . . . ?
P1 Fe1 C5 C1 -55.71(16) . . . . ?
C37 Fe1 C5 C4 94.67(15) . . . . ?
C1 Fe1 C5 C4 -118.1(2) . . . . ?
C2 Fe1 C5 C4 -80.28(16) . . . . ?
C3 Fe1 C5 C4 -38.01(15) . . . . ?
P2 Fe1 C5 C4 19.0(2) . . . . ?
P1 Fe1 C5 C4 -173.79(12) . . . . ?
C37 Fe1 C5 C10 -25.1(3) . . . . ?
C4 Fe1 C5 C10 -119.8(3) . . . . ?
C1 Fe1 C5 C10 122.1(3) . . . . ?
C2 Fe1 C5 C10 160.0(3) . . . . ?
C3 Fe1 C5 C10 -157.8(3) . . . . ?
P2 Fe1 C5 C10 -100.8(3) . . . . ?
P1 Fe1 C5 C10 66.4(3) . . . . ?
C13 P1 C11 C12 -110.48(18) . . . . ?
C19 P1 C11 C12 141.96(18) . . . . ?
Fe1 P1 C11 C12 11.4(2) . . . . ?
P1 C11 C12 P2 -39.6(2) . . . . ?
C31 P2 C12 C11 176.82(16) . . . . ?
C25 P2 C12 C11 -75.31(18) . . . . ?
Fe1 P2 C12 C11 51.33(17) . . . . ?
C19 P1 C13 C14 -126.0(2) . . . . ?
C11 P1 C13 C14 124.4(2) . . . . ?
Fe1 P1 C13 C14 6.0(2) . . . . ?
C19 P1 C13 C18 53.9(2) . . . . ?
C11 P1 C13 C18 -55.7(2) . . . . ?
Fe1 P1 C13 C18 -174.07(18) . . . . ?
C18 C13 C14 C15 1.9(4) . . . . ?
P1 C13 C14 C15 -178.15(19) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
P1 C13 C18 C17 178.7(2) . . . . ?
C13 P1 C19 C24 -144.1(2) . . . . ?
C11 P1 C19 C24 -34.6(2) . . . . ?
Fe1 P1 C19 C24 88.3(2) . . . . ?
C13 P1 C19 C20 39.9(2) . . . . ?
C11 P1 C19 C20 149.4(2) . . . . ?
Fe1 P1 C19 C20 -87.7(2) . . . . ?
C24 C19 C20 C21 -2.5(4) . . . . ?
P1 C19 C20 C21 173.7(2) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
P1 C19 C24 C23 -174.6(2) . . . . ?
C31 P2 C25 C26 -141.0(2) . . . . ?
C12 P2 C25 C26 108.9(2) . . . . ?
Fe1 P2 C25 C26 -7.2(2) . . . . ?
C31 P2 C25 C30 42.3(2) . . . . ?
C12 P2 C25 C30 -67.8(2) . . . . ?
Fe1 P2 C25 C30 176.13(18) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
P2 C25 C26 C27 -177.0(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 -1.0(5) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
P2 C25 C30 C29 177.6(2) . . . . ?
C25 P2 C31 C36 -146.7(2) . . . . ?
C12 P2 C31 C36 -39.1(2) . . . . ?
Fe1 P2 C31 C36 78.1(2) . . . . ?
C25 P2 C31 C32 35.5(2) . . . . ?
C12 P2 C31 C32 143.1(2) . . . . ?
Fe1 P2 C31 C32 -99.7(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
P2 C31 C32 C33 177.8(2) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
P2 C31 C36 C35 -178.06(19) . . . . ?
C37 C38 P3 O39 -33.2(9) . . . . ?
C37 C38 P3 C40 -156.5(9) . . . . ?
C37 C38 P3 C46 90.3(9) . . . . ?
O39 P3 C40 C41 177.24(19) . . . . ?
C38 P3 C40 C41 -57.4(2) . . . . ?
C46 P3 C40 C41 53.1(2) . . . . ?
O39 P3 C40 C45 -1.5(2) . . . . ?
C38 P3 C40 C45 123.8(2) . . . . ?
C46 P3 C40 C45 -125.6(2) . . . . ?
C45 C40 C41 C42 0.0(4) . . . . ?
P3 C40 C41 C42 -178.8(2) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C41 C40 C45 C44 0.5(4) . . . . ?
P3 C40 C45 C44 179.2(2) . . . . ?
C43 C44 C45 C40 -0.5(5) . . . . ?
O39 P3 C46 C47 156.3(2) . . . . ?
C38 P3 C46 C47 31.8(2) . . . . ?
C40 P3 C46 C47 -80.5(2) . . . . ?
O39 P3 C46 C51 -23.1(2) . . . . ?
C38 P3 C46 C51 -147.7(2) . . . . ?
C40 P3 C46 C51 100.0(2) . . . . ?
C51 C46 C47 C48 0.1(4) . . . . ?
P3 C46 C47 C48 -179.4(2) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C51 0.3(5) . . . . ?
C47 C46 C51 C50 0.2(4) . . . . ?
P3 C46 C51 C50 179.7(2) . . . . ?
C49 C50 C51 C46 -0.4(5) . . . . ?
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_CTH21
_database_code_depnum_ccdc_archive 'CCDC 1015589'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H49 Fe O P3, H2 O'
_chemical_formula_sum            'C50 H51 Fe O2 P3'
_chemical_formula_weight         832.67
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6741(6)
_cell_length_b                   22.0513(16)
_cell_length_c                   18.8153(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.313(3)
_cell_angle_gamma                90
_cell_volume                     4291.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2818
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.47
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.503
_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  0.795
_exptl_absorpt_correction_T_max  0.937


#----------------------------------------------------------------------------#
#                   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  0.0557
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_number            34112
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9767
_reflns_number_gt                7076
_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)+(0.0420P)²+0.0317P] 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         9767
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.062

# 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 0.08843(3) 0.107557(14) 0.720531(15) 0.01882(9) Uani 1 1 d . . .
P1 P 0.14027(5) 0.07312(3) 0.83285(3) 0.02114(13) Uani 1 1 d . . .
P2 P -0.03749(5) 0.17061(3) 0.76044(3) 0.02157(13) Uani 1 1 d . . .
C1 C 0.0675(2) 0.12147(11) 0.60810(11) 0.0233(5) Uani 1 1 d . . .
C2 C 0.1398(2) 0.06673(11) 0.62884(11) 0.0261(5) Uani 1 1 d . . .
C3 C 0.25447(19) 0.08164(11) 0.68246(11) 0.0242(5) Uani 1 1 d . . .
C4 C 0.25695(19) 0.14566(11) 0.69416(11) 0.0230(5) Uani 1 1 d . . .
C5 C 0.14183(19) 0.17054(10) 0.64727(11) 0.0224(5) Uani 1 1 d . . .
C6 C -0.0562(2) 0.12700(12) 0.54863(12) 0.0326(6) Uani 1 1 d . . .
H6A H -0.1005 0.1647 0.5554 0.049 Uiso 1 1 calc R . .
H6B H -0.1124 0.0924 0.5513 0.049 Uiso 1 1 calc R . .
H6C H -0.0361 0.1275 0.5006 0.049 Uiso 1 1 calc R . .
C7 C 0.1066(2) 0.00556(11) 0.59413(12) 0.0365(6) Uani 1 1 d . . .
H7A H 0.1335 0.0037 0.548 0.055 Uiso 1 1 calc R . .
H7B H 0.013 -0.0009 0.5842 0.055 Uiso 1 1 calc R . .
H7C H 0.1516 -0.026 0.6275 0.055 Uiso 1 1 calc R . .
C8 C 0.3662(2) 0.03969(12) 0.71242(13) 0.0356(6) Uani 1 1 d . . .
H8A H 0.4237 0.0391 0.6791 0.053 Uiso 1 1 calc R . .
H8B H 0.3335 -0.0013 0.7168 0.053 Uiso 1 1 calc R . .
H8C H 0.4141 0.054 0.7608 0.053 Uiso 1 1 calc R . .
C9 C 0.37578(19) 0.17992(12) 0.73624(12) 0.0321(6) Uani 1 1 d . . .
H9A H 0.397 0.1673 0.7878 0.048 Uiso 1 1 calc R . .
H9B H 0.3581 0.2236 0.7331 0.048 Uiso 1 1 calc R . .
H9C H 0.4488 0.171 0.715 0.048 Uiso 1 1 calc R . .
C10 C 0.1111(2) 0.23646(11) 0.63203(12) 0.0304(5) Uani 1 1 d . . .
H10A H 0.1406 0.2491 0.5889 0.046 Uiso 1 1 calc R . .
H10B H 0.1552 0.2607 0.6745 0.046 Uiso 1 1 calc R . .
H10C H 0.0176 0.2426 0.6227 0.046 Uiso 1 1 calc R . .
C11 C 0.0177(2) 0.09917(11) 0.88302(11) 0.0264(5) Uani 1 1 d . . .
H11A H -0.0125 0.064 0.9069 0.032 Uiso 1 1 calc R . .
H11B H 0.0587 0.1284 0.9218 0.032 Uiso 1 1 calc R . .
C12 C -0.09857(19) 0.12942(11) 0.83018(11) 0.0274(5) Uani 1 1 d . . .
H12A H -0.1416 0.1579 0.8573 0.033 Uiso 1 1 calc R . .
H12B H -0.1622 0.0983 0.8065 0.033 Uiso 1 1 calc R . .
C13 C 0.14347(18) -0.00950(10) 0.84920(11) 0.0238(5) Uani 1 1 d . . .
C14 C 0.1426(2) -0.03322(11) 0.91792(12) 0.0311(5) Uani 1 1 d . . .
H14 H 0.1458 -0.0063 0.9578 0.037 Uiso 1 1 calc R . .
C15 C 0.1369(2) -0.09512(12) 0.92914(14) 0.0364(6) Uani 1 1 d . . .
H15 H 0.1338 -0.1103 0.9759 0.044 Uiso 1 1 calc R . .
C16 C 0.1359(2) -0.13495(12) 0.87201(14) 0.0368(6) Uani 1 1 d . . .
H16 H 0.1319 -0.1775 0.8794 0.044 Uiso 1 1 calc R . .
C17 C 0.1407(2) -0.11237(11) 0.80427(14) 0.0338(6) Uani 1 1 d . . .
H17 H 0.1429 -0.1395 0.7654 0.041 Uiso 1 1 calc R . .
C18 C 0.1424(2) -0.04994(11) 0.79255(12) 0.0286(5) Uani 1 1 d . . .
H18 H 0.1428 -0.0349 0.7453 0.034 Uiso 1 1 calc R . .
C19 C 0.29479(19) 0.09510(10) 0.89615(11) 0.0231(5) Uani 1 1 d . . .
C20 C 0.4035(2) 0.05758(11) 0.90667(12) 0.0292(5) Uani 1 1 d . . .
H20 H 0.3959 0.0183 0.8854 0.035 Uiso 1 1 calc R . .
C21 C 0.5225(2) 0.07763(12) 0.94808(13) 0.0344(6) Uani 1 1 d . . .
H21 H 0.5957 0.0518 0.9549 0.041 Uiso 1 1 calc R . .
C22 C 0.5362(2) 0.13442(12) 0.97945(13) 0.0369(6) Uani 1 1 d . . .
H22 H 0.6182 0.1477 1.0075 0.044 Uiso 1 1 calc R . .
C23 C 0.4290(2) 0.17214(12) 0.96984(12) 0.0349(6) Uani 1 1 d . . .
H23 H 0.4372 0.2114 0.9914 0.042 Uiso 1 1 calc R . .
C24 C 0.3099(2) 0.15213(11) 0.92852(12) 0.0284(5) Uani 1 1 d . . .
H24 H 0.237 0.1781 0.9222 0.034 Uiso 1 1 calc R . .
C25 C 0.03260(19) 0.23857(10) 0.81217(11) 0.0237(5) Uani 1 1 d . . .
C26 C 0.1604(2) 0.25391(11) 0.81553(12) 0.0279(5) Uani 1 1 d . . .
H26 H 0.2076 0.2306 0.7885 0.033 Uiso 1 1 calc R . .
C27 C 0.2205(2) 0.30252(11) 0.85749(12) 0.0327(6) Uani 1 1 d . . .
H27 H 0.3071 0.3127 0.8579 0.039 Uiso 1 1 calc R . .
C28 C 0.1550(2) 0.33584(12) 0.89831(13) 0.0361(6) Uani 1 1 d . . .
H28 H 0.1963 0.3687 0.9276 0.043 Uiso 1 1 calc R . .
C29 C 0.0282(2) 0.32105(12) 0.89627(13) 0.0400(7) Uani 1 1 d . . .
H29 H -0.0176 0.344 0.9244 0.048 Uiso 1 1 calc R . .
C30 C -0.0331(2) 0.27292(12) 0.85344(12) 0.0333(6) Uani 1 1 d . . .
H30 H -0.1204 0.2635 0.8524 0.04 Uiso 1 1 calc R . .
C31 C -0.18570(19) 0.19877(11) 0.69644(11) 0.0239(5) Uani 1 1 d . . .
C32 C -0.2043(2) 0.25955(12) 0.67731(13) 0.0345(6) Uani 1 1 d . . .
H32 H -0.1419 0.2886 0.7006 0.041 Uiso 1 1 calc R . .
C33 C -0.3125(2) 0.27841(13) 0.62478(15) 0.0466(7) Uani 1 1 d . . .
H33 H -0.3241 0.3202 0.6125 0.056 Uiso 1 1 calc R . .
C34 C -0.4037(2) 0.23637(13) 0.59017(13) 0.0416(7) Uani 1 1 d . . .
H34 H -0.4775 0.2493 0.5538 0.05 Uiso 1 1 calc R . .
C35 C -0.3875(2) 0.17572(12) 0.60841(14) 0.0377(6) Uani 1 1 d . . .
H35 H -0.4502 0.1468 0.5849 0.045 Uiso 1 1 calc R . .
C36 C -0.2793(2) 0.15719(12) 0.66128(13) 0.0329(6) Uani 1 1 d . . .
H36 H -0.2687 0.1154 0.6738 0.04 Uiso 1 1 calc R . .
C37 C -0.04715(19) 0.05245(10) 0.70458(11) 0.0214(5) Uani 1 1 d . . .
C38 C -0.1350(2) 0.01491(11) 0.69007(11) 0.0259(5) Uani 1 1 d . . .
P3 P -0.26853(5) -0.03111(3) 0.66951(3) 0.02265(13) Uani 1 1 d . . .
O39 O -0.38572(13) -0.00478(8) 0.61758(8) 0.0308(4) Uani 1 1 d . . .
C40 C -0.3019(2) -0.05041(10) 0.75663(11) 0.0230(5) Uani 1 1 d . . .
C41 C -0.4229(2) -0.07329(11) 0.75769(14) 0.0320(5) Uani 1 1 d . . .
H41 H -0.4857 -0.0806 0.713 0.038 Uiso 1 1 calc R . .
C42 C -0.4513(3) -0.08543(13) 0.82460(16) 0.0455(7) Uani 1 1 d . . .
H42 H -0.534 -0.1008 0.8256 0.055 Uiso 1 1 calc R . .
C43 C -0.3594(3) -0.07522(14) 0.88962(15) 0.0524(8) Uani 1 1 d . . .
H43 H -0.3801 -0.0825 0.9352 0.063 Uiso 1 1 calc R . .
C44 C -0.2388(3) -0.05472(13) 0.88853(14) 0.0466(7) Uani 1 1 d . . .
H44 H -0.1746 -0.0496 0.9332 0.056 Uiso 1 1 calc R . .
C45 C -0.2105(2) -0.04144(12) 0.82227(12) 0.0347(6) Uani 1 1 d . . .
H45 H -0.1276 -0.026 0.8218 0.042 Uiso 1 1 calc R . .
C46 C -0.2214(2) -0.10088(11) 0.63320(13) 0.0295(5) Uani 1 1 d . . .
C47 C -0.1573(2) -0.14667(12) 0.67898(16) 0.0399(6) Uani 1 1 d . . .
H47 H -0.136 -0.1414 0.7307 0.048 Uiso 1 1 calc R . .
C48 C -0.1244(2) -0.20063(13) 0.64837(19) 0.0534(8) Uani 1 1 d . . .
H48 H -0.08 -0.232 0.679 0.064 Uiso 1 1 calc R . .
C49 C -0.1577(3) -0.20744(16) 0.5728(2) 0.0619(10) Uani 1 1 d . . .
H49 H -0.136 -0.244 0.5519 0.074 Uiso 1 1 calc R . .
C50 C -0.2212(3) -0.16258(16) 0.52761(18) 0.0578(9) Uani 1 1 d . . .
H50 H -0.2439 -0.1684 0.476 0.069 Uiso 1 1 calc R . .
C51 C -0.2524(2) -0.10894(13) 0.55693(14) 0.0428(7) Uani 1 1 d . . .
H51 H -0.2947 -0.0775 0.5255 0.051 Uiso 1 1 calc R . .
OW1 O 0.62989(18) 0.03790(11) 0.47689(11) 0.0576(7) Uani 1 1 d . . .
HW1 H 0.622(2) 0.0293(13) 0.5239(14) 0.05 Uiso 1 1 d . . .
HW2 H 0.569(3) 0.0299(14) 0.4487(15) 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 C37 1.856(2) . ?
Fe1 C1 2.094(2) . ?
Fe1 C5 2.131(2) . ?
Fe1 C2 2.134(2) . ?
Fe1 C3 2.147(2) . ?
Fe1 C4 2.152(2) . ?
Fe1 P1 2.1841(6) . ?
Fe1 P2 2.1914(6) . ?
P1 C19 1.845(2) . ?
P1 C13 1.847(2) . ?
P1 C11 1.882(2) . ?
P2 C25 1.842(2) . ?
P2 C12 1.842(2) . ?
P2 C31 1.843(2) . ?
C1 C5 1.433(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.510(3) . ?
C2 C3 1.419(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.428(3) . ?
C3 C8 1.504(3) . ?
C4 C5 1.433(3) . ?
C4 C9 1.520(3) . ?
C5 C10 1.502(3) . ?
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 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.537(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.387(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.95 . ?
C15 C16 1.386(4) . ?
C15 H15 0.95 . ?
C16 C17 1.381(3) . ?
C16 H16 0.95 . ?
C17 C18 1.395(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.389(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.95 . ?
C21 C22 1.377(3) . ?
C21 H21 0.95 . ?
C22 C23 1.389(3) . ?
C22 H22 0.95 . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.391(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.95 . ?
C27 C28 1.372(3) . ?
C27 H27 0.95 . ?
C28 C29 1.383(3) . ?
C28 H28 0.95 . ?
C29 C30 1.394(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.389(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.95 . ?
C33 C34 1.385(4) . ?
C33 H33 0.95 . ?
C34 C35 1.381(4) . ?
C34 H34 0.95 . ?
C35 C36 1.386(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.230(3) . ?
C38 P3 1.714(2) . ?
P3 O39 1.5008(15) . ?
P3 C46 1.805(2) . ?
P3 C40 1.812(2) . ?
C40 C45 1.386(3) . ?
C40 C41 1.391(3) . ?
C41 C42 1.392(3) . ?
C41 H41 0.95 . ?
C42 C43 1.384(4) . ?
C42 H42 0.95 . ?
C43 C44 1.370(4) . ?
C43 H43 0.95 . ?
C44 C45 1.385(3) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C47 1.392(3) . ?
C46 C51 1.402(3) . ?
C47 C48 1.404(4) . ?
C47 H47 0.95 . ?
C48 C49 1.386(4) . ?
C48 H48 0.95 . ?
C49 C50 1.370(5) . ?
C49 H49 0.95 . ?
C50 C51 1.380(4) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
OW1 HW1 0.93(3) . ?
OW1 HW2 0.75(3) . ?


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
C37 Fe1 C1 92.77(9) . . ?
C37 Fe1 C5 130.12(8) . . ?
C1 Fe1 C5 39.64(8) . . ?
C37 Fe1 C2 86.51(9) . . ?
C1 Fe1 C2 39.64(8) . . ?
C5 Fe1 C2 65.72(9) . . ?
C37 Fe1 C3 116.53(9) . . ?
C1 Fe1 C3 65.97(8) . . ?
C5 Fe1 C3 65.34(8) . . ?
C2 Fe1 C3 38.71(8) . . ?
C37 Fe1 C4 151.78(9) . . ?
C1 Fe1 C4 66.20(8) . . ?
C5 Fe1 C4 39.09(8) . . ?
C2 Fe1 C4 65.27(8) . . ?
C3 Fe1 C4 38.80(8) . . ?
C37 Fe1 P1 85.97(6) . . ?
C1 Fe1 P1 165.14(6) . . ?
C5 Fe1 P1 143.90(6) . . ?
C2 Fe1 P1 125.53(7) . . ?
C3 Fe1 P1 101.40(6) . . ?
C4 Fe1 P1 109.43(6) . . ?
C37 Fe1 P2 87.19(7) . . ?
C1 Fe1 P2 109.38(6) . . ?
C5 Fe1 P2 95.34(6) . . ?
C2 Fe1 P2 147.84(6) . . ?
C3 Fe1 P2 155.52(7) . . ?
C4 Fe1 P2 116.73(6) . . ?
P1 Fe1 P2 85.36(2) . . ?
C19 P1 C13 100.07(10) . . ?
C19 P1 C11 102.55(10) . . ?
C13 P1 C11 101.77(10) . . ?
C19 P1 Fe1 120.37(7) . . ?
C13 P1 Fe1 119.61(7) . . ?
C11 P1 Fe1 109.75(7) . . ?
C25 P2 C12 101.17(10) . . ?
C25 P2 C31 104.00(10) . . ?
C12 P2 C31 103.51(9) . . ?
C25 P2 Fe1 119.59(7) . . ?
C12 P2 Fe1 106.64(8) . . ?
C31 P2 Fe1 119.35(7) . . ?
C5 C1 C2 107.63(18) . . ?
C5 C1 C6 126.3(2) . . ?
C2 C1 C6 125.7(2) . . ?
C5 C1 Fe1 71.57(11) . . ?
C2 C1 Fe1 71.69(12) . . ?
C6 C1 Fe1 128.01(15) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C7 125.9(2) . . ?
C1 C2 C7 125.7(2) . . ?
C3 C2 Fe1 71.12(12) . . ?
C1 C2 Fe1 68.67(12) . . ?
C7 C2 Fe1 130.53(16) . . ?
C2 C3 C4 108.57(19) . . ?
C2 C3 C8 126.0(2) . . ?
C4 C3 C8 124.6(2) . . ?
C2 C3 Fe1 70.17(12) . . ?
C4 C3 Fe1 70.78(11) . . ?
C8 C3 Fe1 132.99(15) . . ?
C3 C4 C5 107.65(18) . . ?
C3 C4 C9 123.57(19) . . ?
C5 C4 C9 127.5(2) . . ?
C3 C4 Fe1 70.42(12) . . ?
C5 C4 Fe1 69.69(11) . . ?
C9 C4 Fe1 135.37(14) . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 C10 127.0(2) . . ?
C1 C5 C10 124.43(19) . . ?
C4 C5 Fe1 71.22(12) . . ?
C1 C5 Fe1 68.78(12) . . ?
C10 C5 Fe1 132.34(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 110.98(14) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
C11 C12 P2 107.65(14) . . ?
C11 C12 H12A 110.2 . . ?
P2 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
P2 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C18 C13 C14 118.0(2) . . ?
C18 C13 P1 120.64(17) . . ?
C14 C13 P1 121.30(18) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.7(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 118.1(2) . . ?
C24 C19 P1 120.63(16) . . ?
C20 C19 P1 120.93(18) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C30 117.8(2) . . ?
C26 C25 P2 119.16(16) . . ?
C30 C25 P2 122.85(17) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.2(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 118.1(2) . . ?
C32 C31 P2 122.63(17) . . ?
C36 C31 P2 119.10(18) . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.2(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C38 C37 Fe1 176.02(19) . . ?
C37 C38 P3 173.9(2) . . ?
O39 P3 C38 115.51(10) . . ?
O39 P3 C46 110.41(10) . . ?
C38 P3 C46 107.22(10) . . ?
O39 P3 C40 111.18(9) . . ?
C38 P3 C40 105.86(10) . . ?
C46 P3 C40 106.12(11) . . ?
C45 C40 C41 119.4(2) . . ?
C45 C40 P3 121.34(17) . . ?
C41 C40 P3 119.27(17) . . ?
C40 C41 C42 119.6(2) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C44 C45 C40 120.7(2) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C47 C46 C51 119.8(2) . . ?
C47 C46 P3 121.63(18) . . ?
C51 C46 P3 118.6(2) . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 121.3(3) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 119.9(3) . . ?
C50 C51 H51 120 . . ?
C46 C51 H51 120 . . ?
HW1 OW1 HW2 111(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
C37 Fe1 P1 C19 170.47(11) . . . . ?
C1 Fe1 P1 C19 84.9(3) . . . . ?
C5 Fe1 P1 C19 -9.32(14) . . . . ?
C2 Fe1 P1 C19 87.67(12) . . . . ?
C3 Fe1 P1 C19 54.20(11) . . . . ?
C4 Fe1 P1 C19 14.72(11) . . . . ?
P2 Fe1 P1 C19 -102.02(9) . . . . ?
C37 Fe1 P1 C13 45.98(10) . . . . ?
C1 Fe1 P1 C13 -39.6(3) . . . . ?
C5 Fe1 P1 C13 -133.81(12) . . . . ?
C2 Fe1 P1 C13 -36.82(11) . . . . ?
C3 Fe1 P1 C13 -70.29(10) . . . . ?
C4 Fe1 P1 C13 -109.77(10) . . . . ?
P2 Fe1 P1 C13 133.49(8) . . . . ?
C37 Fe1 P1 C11 -70.97(10) . . . . ?
C1 Fe1 P1 C11 -156.6(2) . . . . ?
C5 Fe1 P1 C11 109.24(13) . . . . ?
C2 Fe1 P1 C11 -153.77(11) . . . . ?
C3 Fe1 P1 C11 172.76(10) . . . . ?
C4 Fe1 P1 C11 133.28(10) . . . . ?
P2 Fe1 P1 C11 16.53(8) . . . . ?
C37 Fe1 P2 C25 165.47(10) . . . . ?
C1 Fe1 P2 C25 -102.58(10) . . . . ?
C5 Fe1 P2 C25 -64.48(10) . . . . ?
C2 Fe1 P2 C25 -115.63(14) . . . . ?
C3 Fe1 P2 C25 -28.20(17) . . . . ?
C4 Fe1 P2 C25 -30.15(10) . . . . ?
P1 Fe1 P2 C25 79.29(8) . . . . ?
C37 Fe1 P2 C12 51.75(10) . . . . ?
C1 Fe1 P2 C12 143.70(10) . . . . ?
C5 Fe1 P2 C12 -178.20(9) . . . . ?
C2 Fe1 P2 C12 130.65(14) . . . . ?
C3 Fe1 P2 C12 -141.92(16) . . . . ?
C4 Fe1 P2 C12 -143.87(10) . . . . ?
P1 Fe1 P2 C12 -34.43(8) . . . . ?
C37 Fe1 P2 C31 -64.86(11) . . . . ?
C1 Fe1 P2 C31 27.10(11) . . . . ?
C5 Fe1 P2 C31 65.19(10) . . . . ?
C2 Fe1 P2 C31 14.05(15) . . . . ?
C3 Fe1 P2 C31 101.47(16) . . . . ?
C4 Fe1 P2 C31 99.52(11) . . . . ?
P1 Fe1 P2 C31 -151.04(9) . . . . ?
C37 Fe1 C1 C5 162.33(13) . . . . ?
C2 Fe1 C1 C5 -116.53(18) . . . . ?
C3 Fe1 C1 C5 -79.75(13) . . . . ?
C4 Fe1 C1 C5 -37.14(12) . . . . ?
P1 Fe1 C1 C5 -112.9(2) . . . . ?
P2 Fe1 C1 C5 74.34(12) . . . . ?
C37 Fe1 C1 C2 -81.14(14) . . . . ?
C5 Fe1 C1 C2 116.53(18) . . . . ?
C3 Fe1 C1 C2 36.77(13) . . . . ?
C4 Fe1 C1 C2 79.39(13) . . . . ?
P1 Fe1 C1 C2 3.6(3) . . . . ?
P2 Fe1 C1 C2 -169.14(11) . . . . ?
C37 Fe1 C1 C6 40.2(2) . . . . ?
C5 Fe1 C1 C6 -122.1(3) . . . . ?
C2 Fe1 C1 C6 121.4(3) . . . . ?
C3 Fe1 C1 C6 158.2(2) . . . . ?
C4 Fe1 C1 C6 -159.2(2) . . . . ?
P1 Fe1 C1 C6 125.0(2) . . . . ?
P2 Fe1 C1 C6 -47.8(2) . . . . ?
C5 C1 C2 C3 2.5(2) . . . . ?
C6 C1 C2 C3 175.41(19) . . . . ?
Fe1 C1 C2 C3 -60.47(14) . . . . ?
C5 C1 C2 C7 -171.7(2) . . . . ?
C6 C1 C2 C7 1.2(3) . . . . ?
Fe1 C1 C2 C7 125.3(2) . . . . ?
C5 C1 C2 Fe1 62.96(14) . . . . ?
C6 C1 C2 Fe1 -124.1(2) . . . . ?
C37 Fe1 C2 C3 -142.36(14) . . . . ?
C1 Fe1 C2 C3 119.04(19) . . . . ?
C5 Fe1 C2 C3 80.27(14) . . . . ?
C4 Fe1 C2 C3 37.13(13) . . . . ?
P1 Fe1 C2 C3 -59.83(15) . . . . ?
P2 Fe1 C2 C3 138.55(12) . . . . ?
C37 Fe1 C2 C1 98.60(14) . . . . ?
C5 Fe1 C2 C1 -38.77(12) . . . . ?
C3 Fe1 C2 C1 -119.04(19) . . . . ?
C4 Fe1 C2 C1 -81.92(14) . . . . ?
P1 Fe1 C2 C1 -178.87(10) . . . . ?
P2 Fe1 C2 C1 19.5(2) . . . . ?
C37 Fe1 C2 C7 -20.8(2) . . . . ?
C1 Fe1 C2 C7 -119.4(3) . . . . ?
C5 Fe1 C2 C7 -158.2(2) . . . . ?
C3 Fe1 C2 C7 121.5(3) . . . . ?
C4 Fe1 C2 C7 158.7(2) . . . . ?
P1 Fe1 C2 C7 61.7(2) . . . . ?
P2 Fe1 C2 C7 -99.9(2) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C7 C2 C3 C4 172.5(2) . . . . ?
Fe1 C2 C3 C4 -60.63(14) . . . . ?
C1 C2 C3 C8 -171.71(19) . . . . ?
C7 C2 C3 C8 2.5(3) . . . . ?
Fe1 C2 C3 C8 129.4(2) . . . . ?
C1 C2 C3 Fe1 58.94(14) . . . . ?
C7 C2 C3 Fe1 -126.9(2) . . . . ?
C37 Fe1 C3 C2 42.95(16) . . . . ?
C1 Fe1 C3 C2 -37.64(13) . . . . ?
C5 Fe1 C3 C2 -81.33(14) . . . . ?
C4 Fe1 C3 C2 -118.97(18) . . . . ?
P1 Fe1 C3 C2 134.13(12) . . . . ?
P2 Fe1 C3 C2 -121.75(16) . . . . ?
C37 Fe1 C3 C4 161.92(12) . . . . ?
C1 Fe1 C3 C4 81.33(13) . . . . ?
C5 Fe1 C3 C4 37.63(12) . . . . ?
C2 Fe1 C3 C4 118.97(18) . . . . ?
P1 Fe1 C3 C4 -106.90(11) . . . . ?
P2 Fe1 C3 C4 -2.8(2) . . . . ?
C37 Fe1 C3 C8 -78.3(2) . . . . ?
C1 Fe1 C3 C8 -158.9(3) . . . . ?
C5 Fe1 C3 C8 157.4(3) . . . . ?
C2 Fe1 C3 C8 -121.2(3) . . . . ?
C4 Fe1 C3 C8 119.8(3) . . . . ?
P1 Fe1 C3 C8 12.9(2) . . . . ?
P2 Fe1 C3 C8 117.0(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C8 C3 C4 C5 170.43(18) . . . . ?
Fe1 C3 C4 C5 -60.02(13) . . . . ?
C2 C3 C4 C9 -167.64(18) . . . . ?
C8 C3 C4 C9 2.6(3) . . . . ?
Fe1 C3 C4 C9 132.10(19) . . . . ?
C2 C3 C4 Fe1 60.25(14) . . . . ?
C8 C3 C4 Fe1 -129.6(2) . . . . ?
C37 Fe1 C4 C3 -35.9(2) . . . . ?
C1 Fe1 C4 C3 -80.69(13) . . . . ?
C5 Fe1 C4 C3 -118.35(17) . . . . ?
C2 Fe1 C4 C3 -37.04(12) . . . . ?
P1 Fe1 C4 C3 84.02(11) . . . . ?
P2 Fe1 C4 C3 178.71(10) . . . . ?
C37 Fe1 C4 C5 82.4(2) . . . . ?
C1 Fe1 C4 C5 37.65(12) . . . . ?
C2 Fe1 C4 C5 81.31(13) . . . . ?
C3 Fe1 C4 C5 118.35(17) . . . . ?
P1 Fe1 C4 C5 -157.63(11) . . . . ?
P2 Fe1 C4 C5 -62.94(13) . . . . ?
C37 Fe1 C4 C9 -154.3(2) . . . . ?
C1 Fe1 C4 C9 160.9(3) . . . . ?
C5 Fe1 C4 C9 123.3(3) . . . . ?
C2 Fe1 C4 C9 -155.4(3) . . . . ?
C3 Fe1 C4 C9 -118.4(3) . . . . ?
P1 Fe1 C4 C9 -34.3(2) . . . . ?
P2 Fe1 C4 C9 60.3(2) . . . . ?
C3 C4 C5 C1 1.3(2) . . . . ?
C9 C4 C5 C1 168.57(19) . . . . ?
Fe1 C4 C5 C1 -59.17(14) . . . . ?
C3 C4 C5 C10 -170.15(19) . . . . ?
C9 C4 C5 C10 -2.9(3) . . . . ?
Fe1 C4 C5 C10 129.4(2) . . . . ?
C3 C4 C5 Fe1 60.48(14) . . . . ?
C9 C4 C5 Fe1 -132.3(2) . . . . ?
C2 C1 C5 C4 -2.3(2) . . . . ?
C6 C1 C5 C4 -175.20(19) . . . . ?
Fe1 C1 C5 C4 60.70(14) . . . . ?
C2 C1 C5 C10 169.39(19) . . . . ?
C6 C1 C5 C10 -3.5(3) . . . . ?
Fe1 C1 C5 C10 -127.6(2) . . . . ?
C2 C1 C5 Fe1 -63.04(14) . . . . ?
C6 C1 C5 Fe1 124.1(2) . . . . ?
C37 Fe1 C5 C4 -142.19(13) . . . . ?
C1 Fe1 C5 C4 -118.84(18) . . . . ?
C2 Fe1 C5 C4 -80.07(13) . . . . ?
C3 Fe1 C5 C4 -37.36(12) . . . . ?
P1 Fe1 C5 C4 37.54(17) . . . . ?
P2 Fe1 C5 C4 126.98(12) . . . . ?
C37 Fe1 C5 C1 -23.35(17) . . . . ?
C2 Fe1 C5 C1 38.77(12) . . . . ?
C3 Fe1 C5 C1 81.47(13) . . . . ?
C4 Fe1 C5 C1 118.84(18) . . . . ?
P1 Fe1 C5 C1 156.37(10) . . . . ?
P2 Fe1 C5 C1 -114.18(12) . . . . ?
C37 Fe1 C5 C10 94.5(2) . . . . ?
C1 Fe1 C5 C10 117.8(3) . . . . ?
C2 Fe1 C5 C10 156.6(2) . . . . ?
C3 Fe1 C5 C10 -160.7(2) . . . . ?
C4 Fe1 C5 C10 -123.3(3) . . . . ?
P1 Fe1 C5 C10 -85.8(2) . . . . ?
P2 Fe1 C5 C10 3.6(2) . . . . ?
C19 P1 C11 C12 137.85(16) . . . . ?
C13 P1 C11 C12 -118.88(16) . . . . ?
Fe1 P1 C11 C12 8.78(18) . . . . ?
P1 C11 C12 P2 -35.14(19) . . . . ?
C25 P2 C12 C11 -77.34(16) . . . . ?
C31 P2 C12 C11 175.14(15) . . . . ?
Fe1 P2 C12 C11 48.42(16) . . . . ?
C19 P1 C13 C18 -119.10(17) . . . . ?
C11 P1 C13 C18 135.68(17) . . . . ?
Fe1 P1 C13 C18 14.66(19) . . . . ?
C19 P1 C13 C14 63.12(18) . . . . ?
C11 P1 C13 C14 -42.10(19) . . . . ?
Fe1 P1 C13 C14 -163.12(14) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
P1 C13 C14 C15 175.99(17) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
P1 C13 C18 C17 -177.98(16) . . . . ?
C16 C17 C18 C13 2.1(3) . . . . ?
C13 P1 C19 C24 -150.26(18) . . . . ?
C11 P1 C19 C24 -45.7(2) . . . . ?
Fe1 P1 C19 C24 76.45(18) . . . . ?
C13 P1 C19 C20 36.66(19) . . . . ?
C11 P1 C19 C20 141.24(18) . . . . ?
Fe1 P1 C19 C20 -96.64(18) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
P1 C19 C20 C21 172.90(17) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
P1 C19 C24 C23 -172.84(17) . . . . ?
C12 P2 C25 C26 126.41(18) . . . . ?
C31 P2 C25 C26 -126.45(18) . . . . ?
Fe1 P2 C25 C26 9.8(2) . . . . ?
C12 P2 C25 C30 -48.1(2) . . . . ?
C31 P2 C25 C30 59.0(2) . . . . ?
Fe1 P2 C25 C30 -164.73(16) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
P2 C25 C26 C27 -175.98(18) . . . . ?
C25 C26 C27 C28 1.6(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
P2 C25 C30 C29 174.80(19) . . . . ?
C28 C29 C30 C25 0.4(4) . . . . ?
C25 P2 C31 C32 20.6(2) . . . . ?
C12 P2 C31 C32 126.0(2) . . . . ?
Fe1 P2 C31 C32 -115.81(18) . . . . ?
C25 P2 C31 C36 -164.37(17) . . . . ?
C12 P2 C31 C36 -59.0(2) . . . . ?
Fe1 P2 C31 C36 59.24(19) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
P2 C31 C32 C33 174.98(19) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
P2 C31 C36 C35 -174.85(18) . . . . ?
O39 P3 C40 C45 -141.93(19) . . . . ?
C38 P3 C40 C45 -15.8(2) . . . . ?
C46 P3 C40 C45 98.0(2) . . . . ?
O39 P3 C40 C41 36.5(2) . . . . ?
C38 P3 C40 C41 162.64(18) . . . . ?
C46 P3 C40 C41 -83.62(19) . . . . ?
C45 C40 C41 C42 1.5(3) . . . . ?
P3 C40 C41 C42 -176.88(19) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C44 -1.8(4) . . . . ?
C42 C43 C44 C45 3.1(4) . . . . ?
C43 C44 C45 C40 -2.0(4) . . . . ?
C41 C40 C45 C44 -0.3(4) . . . . ?
P3 C40 C45 C44 178.1(2) . . . . ?
O39 P3 C46 C47 -151.84(18) . . . . ?
C38 P3 C46 C47 81.6(2) . . . . ?
C40 P3 C46 C47 -31.2(2) . . . . ?
O39 P3 C46 C51 27.2(2) . . . . ?
C38 P3 C46 C51 -99.38(19) . . . . ?
C40 P3 C46 C51 147.82(18) . . . . ?
C51 C46 C47 C48 -0.1(3) . . . . ?
P3 C46 C47 C48 178.94(18) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C46 -1.4(4) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
P3 C46 C51 C50 -177.98(19) . . . . ?
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_CTH25
_database_code_depnum_ccdc_archive 'CCDC 1015591'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H53 Fe O P3'
_chemical_formula_sum            'C52 H53 Fe O P3'
_chemical_formula_weight         842.7
_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                   10.9336(4)
_cell_length_b                   13.3435(5)
_cell_length_c                   16.5675(6)
_cell_angle_alpha                76.510(2)
_cell_angle_beta                 77.792(2)
_cell_angle_gamma                69.833(2)
_cell_volume                     2183.44(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5773
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.57
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.493
_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  0.857
_exptl_absorpt_correction_T_max  0.961


#----------------------------------------------------------------------------#
#                   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  0.05
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_number            30051
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             9891
_reflns_number_gt                7561
_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)+(0.0396P)²+0.4900P] 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         9891
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.064

# 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 0.87180(3) 0.48234(2) 0.299650(18) 0.01510(8) Uani 1 1 d . . .
P1 P 0.69206(5) 0.50682(4) 0.24976(3) 0.01791(13) Uani 1 1 d . . .
P2 P 0.97758(5) 0.43711(4) 0.17922(3) 0.01596(12) Uani 1 1 d . . .
C1 C 1.01429(19) 0.36734(17) 0.37288(13) 0.0201(5) Uani 1 1 d . . .
C2 C 0.8883(2) 0.35421(17) 0.40582(13) 0.0212(5) Uani 1 1 d . . .
C3 C 0.8041(2) 0.45365(18) 0.43102(13) 0.0215(5) Uani 1 1 d . . .
C4 C 0.8767(2) 0.52822(17) 0.41383(13) 0.0205(5) Uani 1 1 d . . .
C5 C 1.00723(19) 0.47578(17) 0.37528(13) 0.0193(4) Uani 1 1 d . . .
C6 C 1.1395(2) 0.27846(18) 0.35180(14) 0.0271(5) Uani 1 1 d . . .
H6A H 1.2017 0.31 0.3115 0.041 Uiso 1 1 calc R . .
H6B H 1.1196 0.2268 0.3272 0.041 Uiso 1 1 calc R . .
H6C H 1.1786 0.2408 0.403 0.041 Uiso 1 1 calc R . .
C7 C 0.8527(2) 0.25024(18) 0.42776(15) 0.0296(5) Uani 1 1 d . . .
H7A H 0.9268 0.1919 0.4064 0.044 Uiso 1 1 calc R . .
H7B H 0.7752 0.2604 0.4023 0.044 Uiso 1 1 calc R . .
H7C H 0.833 0.2311 0.4888 0.044 Uiso 1 1 calc R . .
C8 C 0.6681(2) 0.4687(2) 0.48026(15) 0.0311(6) Uani 1 1 d . . .
H8A H 0.6748 0.4434 0.5401 0.047 Uiso 1 1 calc R . .
H8B H 0.6244 0.4269 0.4616 0.047 Uiso 1 1 calc R . .
H8C H 0.6166 0.5458 0.471 0.047 Uiso 1 1 calc R . .
C9 C 0.8321(2) 0.63771(19) 0.43851(14) 0.0301(5) Uani 1 1 d . . .
H9A H 0.7381 0.6569 0.4608 0.045 Uiso 1 1 calc R . .
H9B H 0.8468 0.6917 0.3893 0.045 Uiso 1 1 calc R . .
H9C H 0.8821 0.6362 0.4816 0.045 Uiso 1 1 calc R . .
C10 C 1.1174(2) 0.52551(19) 0.34968(14) 0.0282(5) Uani 1 1 d . . .
H10A H 1.1504 0.527 0.3998 0.042 Uiso 1 1 calc R . .
H10B H 1.0844 0.5997 0.3193 0.042 Uiso 1 1 calc R . .
H10C H 1.1889 0.4822 0.3133 0.042 Uiso 1 1 calc R . .
C11 C 0.7243(2) 0.55004(19) 0.13447(13) 0.0257(5) Uani 1 1 d . . .
H11A H 0.6675 0.528 0.1074 0.031 Uiso 1 1 calc R . .
H11B H 0.7001 0.6301 0.1215 0.031 Uiso 1 1 calc R . .
C12 C 0.8670(2) 0.5021(2) 0.09770(14) 0.0291(5) Uani 1 1 d . . .
H12A H 0.8977 0.5603 0.0592 0.035 Uiso 1 1 calc R . .
H12B H 0.8728 0.4475 0.0644 0.035 Uiso 1 1 calc R . .
C13 C 0.62302(19) 0.39521(17) 0.26266(14) 0.0229(5) Uani 1 1 d . . .
C14 C 0.6686(2) 0.3214(2) 0.20643(17) 0.0335(6) Uani 1 1 d . . .
H14 H 0.7327 0.3312 0.1593 0.04 Uiso 1 1 calc R . .
C15 C 0.6202(3) 0.2341(2) 0.2195(2) 0.0469(8) Uani 1 1 d . . .
H15 H 0.652 0.1845 0.1813 0.056 Uiso 1 1 calc R . .
C16 C 0.5268(3) 0.2195(2) 0.2871(2) 0.0467(7) Uani 1 1 d . . .
H16 H 0.4937 0.1601 0.2953 0.056 Uiso 1 1 calc R . .
C17 C 0.4807(2) 0.2910(2) 0.34340(18) 0.0396(6) Uani 1 1 d . . .
H17 H 0.4167 0.2803 0.3904 0.047 Uiso 1 1 calc R . .
C18 C 0.5284(2) 0.37848(19) 0.33085(15) 0.0295(5) Uani 1 1 d . . .
H18 H 0.4959 0.4276 0.3694 0.035 Uiso 1 1 calc R . .
C19 C 0.54169(19) 0.61882(17) 0.27459(14) 0.0225(5) Uani 1 1 d . . .
C20 C 0.4257(2) 0.63489(19) 0.24361(15) 0.0272(5) Uani 1 1 d . . .
H20 H 0.4205 0.5827 0.2152 0.033 Uiso 1 1 calc R . .
C21 C 0.3176(2) 0.7268(2) 0.25402(17) 0.0364(6) Uani 1 1 d . . .
H21 H 0.2393 0.7375 0.2323 0.044 Uiso 1 1 calc R . .
C22 C 0.3249(2) 0.8021(2) 0.29607(19) 0.0446(7) Uani 1 1 d . . .
H22 H 0.2518 0.8653 0.3027 0.054 Uiso 1 1 calc R . .
C23 C 0.4380(2) 0.7861(2) 0.32849(19) 0.0441(7) Uani 1 1 d . . .
H23 H 0.4417 0.8375 0.3583 0.053 Uiso 1 1 calc R . .
C24 C 0.5467(2) 0.69462(19) 0.31761(16) 0.0311(6) Uani 1 1 d . . .
H24 H 0.6245 0.6842 0.3397 0.037 Uiso 1 1 calc R . .
C25 C 1.03357(19) 0.29532(17) 0.16322(13) 0.0203(5) Uani 1 1 d . . .
C26 C 1.1212(2) 0.25845(19) 0.09338(15) 0.0298(5) Uani 1 1 d . . .
H26 H 1.1607 0.3065 0.0538 0.036 Uiso 1 1 calc R . .
C27 C 1.1508(3) 0.1526(2) 0.08158(17) 0.0385(6) Uani 1 1 d . . .
H27 H 1.2099 0.129 0.0338 0.046 Uiso 1 1 calc R . .
C28 C 1.0949(2) 0.0808(2) 0.13901(17) 0.0374(6) Uani 1 1 d . . .
H28 H 1.1164 0.008 0.1313 0.045 Uiso 1 1 calc R . .
C29 C 1.0078(2) 0.11673(19) 0.20736(16) 0.0339(6) Uani 1 1 d . . .
H29 H 0.9677 0.0687 0.2464 0.041 Uiso 1 1 calc R . .
C30 C 0.9780(2) 0.22257(17) 0.21957(14) 0.0244(5) Uani 1 1 d . . .
H30 H 0.9186 0.2456 0.2674 0.029 Uiso 1 1 calc R . .
C31 C 1.1238(2) 0.48040(18) 0.13416(13) 0.0238(5) Uani 1 1 d . . .
C32 C 1.1095(3) 0.5873(2) 0.09567(17) 0.0418(7) Uani 1 1 d . . .
H32 H 1.0239 0.6375 0.0915 0.05 Uiso 1 1 calc R . .
C33 C 1.2202(4) 0.6214(3) 0.0630(2) 0.0668(11) Uani 1 1 d . . .
H33 H 1.2093 0.6947 0.0368 0.08 Uiso 1 1 calc R . .
C34 C 1.3448(4) 0.5497(4) 0.0685(2) 0.0676(11) Uani 1 1 d . . .
H34 H 1.4198 0.5728 0.0451 0.081 Uiso 1 1 calc R . .
C35 C 1.3598(3) 0.4453(3) 0.10762(18) 0.0554(9) Uani 1 1 d . . .
H35 H 1.4458 0.3963 0.1126 0.066 Uiso 1 1 calc R . .
C36 C 1.2516(2) 0.4094(2) 0.14035(15) 0.0358(6) Uani 1 1 d . . .
H36 H 1.2641 0.3361 0.1671 0.043 Uiso 1 1 calc R . .
C37 C 0.86010(18) 0.62471(17) 0.24839(13) 0.0179(4) Uani 1 1 d . . .
C38 C 0.8558(2) 0.71989(17) 0.22035(13) 0.0214(5) Uani 1 1 d . . .
P3 P 0.89123(5) 0.84083(4) 0.19857(4) 0.02132(13) Uani 1 1 d . . .
O39 O 1.03005(14) 0.83674(12) 0.16349(10) 0.0308(4) Uani 1 1 d . . .
C40 C 0.8430(2) 0.88927(17) 0.29833(14) 0.0233(5) Uani 1 1 d . . .
C41 C 0.7135(2) 0.9303(2) 0.33427(18) 0.0464(8) Uani 1 1 d . . .
H41 H 0.6443 0.9346 0.306 0.056 Uiso 1 1 calc R . .
C42 C 0.6833(3) 0.9651(2) 0.41042(18) 0.0544(8) Uani 1 1 d . . .
H42 H 0.5936 0.9926 0.4337 0.065 Uiso 1 1 calc R . .
C43 C 0.7815(3) 0.96091(19) 0.45386(16) 0.0377(6) Uani 1 1 d . . .
C44 C 0.9089(3) 0.9182(2) 0.41915(17) 0.0404(7) Uani 1 1 d . . .
H44 H 0.9778 0.9129 0.4481 0.049 Uiso 1 1 calc R . .
C45 C 0.9411(2) 0.8823(2) 0.34273(16) 0.0346(6) Uani 1 1 d . . .
H45 H 1.0309 0.8527 0.3207 0.042 Uiso 1 1 calc R . .
C46 C 0.7459(3) 1.0040(2) 0.53553(18) 0.0553(8) Uani 1 1 d . . .
H46A H 0.8259 0.9874 0.5604 0.083 Uiso 1 1 calc R . .
H46B H 0.6849 0.9698 0.5744 0.083 Uiso 1 1 calc R . .
H46C H 0.704 1.0828 0.5245 0.083 Uiso 1 1 calc R . .
C47 C 0.7770(2) 0.93776(17) 0.13127(14) 0.0222(5) Uani 1 1 d . . .
C48 C 0.6454(2) 0.94258(18) 0.13937(14) 0.0270(5) Uani 1 1 d . . .
H48 H 0.6137 0.89 0.1792 0.032 Uiso 1 1 calc R . .
C49 C 0.5603(2) 1.02406(19) 0.08946(15) 0.0325(6) Uani 1 1 d . . .
H49 H 0.4705 1.0275 0.0968 0.039 Uiso 1 1 calc R . .
C50 C 0.6046(2) 1.10062(19) 0.02894(15) 0.0319(6) Uani 1 1 d . . .
C51 C 0.7367(2) 1.09280(18) 0.01851(15) 0.0317(6) Uani 1 1 d . . .
H51 H 0.7696 1.1421 -0.0243 0.038 Uiso 1 1 calc R . .
C52 C 0.8217(2) 1.01383(17) 0.06978(14) 0.0270(5) Uani 1 1 d . . .
H52 H 0.911 1.0116 0.0629 0.032 Uiso 1 1 calc R . .
C53 C 0.5106(3) 1.1905(2) -0.02413(18) 0.0490(8) Uani 1 1 d . . .
H53A H 0.4363 1.1672 -0.0274 0.074 Uiso 1 1 calc R . .
H53B H 0.5569 1.2064 -0.0807 0.074 Uiso 1 1 calc R . .
H53C H 0.4779 1.2557 0.0015 0.074 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 C37 1.863(2) . ?
Fe1 C5 2.1010(19) . ?
Fe1 C1 2.130(2) . ?
Fe1 C3 2.135(2) . ?
Fe1 C4 2.136(2) . ?
Fe1 C2 2.137(2) . ?
Fe1 P1 2.1841(6) . ?
Fe1 P2 2.1880(6) . ?
P1 C13 1.842(2) . ?
P1 C19 1.847(2) . ?
P1 C11 1.857(2) . ?
P2 C31 1.838(2) . ?
P2 C25 1.842(2) . ?
P2 C12 1.860(2) . ?
C1 C2 1.425(3) . ?
C1 C5 1.432(3) . ?
C1 C6 1.508(3) . ?
C2 C3 1.427(3) . ?
C2 C7 1.512(3) . ?
C3 C4 1.421(3) . ?
C3 C8 1.508(3) . ?
C4 C5 1.438(3) . ?
C4 C9 1.497(3) . ?
C5 C10 1.508(3) . ?
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 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.394(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.95 . ?
C15 C16 1.374(4) . ?
C15 H15 0.95 . ?
C16 C17 1.385(4) . ?
C16 H16 0.95 . ?
C17 C18 1.392(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.388(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.95 . ?
C21 C22 1.381(4) . ?
C21 H21 0.95 . ?
C22 C23 1.381(4) . ?
C22 H22 0.95 . ?
C23 C24 1.396(3) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C30 1.388(3) . ?
C25 C26 1.404(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.95 . ?
C27 C28 1.389(4) . ?
C27 H27 0.95 . ?
C28 C29 1.379(4) . ?
C28 H28 0.95 . ?
C29 C30 1.389(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.389(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.397(4) . ?
C32 H32 0.95 . ?
C33 C34 1.376(5) . ?
C33 H33 0.95 . ?
C34 C35 1.361(5) . ?
C34 H34 0.95 . ?
C35 C36 1.387(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.235(3) . ?
C38 P3 1.727(2) . ?
P3 O39 1.4930(15) . ?
P3 C47 1.811(2) . ?
P3 C40 1.823(2) . ?
C40 C41 1.386(3) . ?
C40 C45 1.389(3) . ?
C41 C42 1.381(4) . ?
C41 H41 0.95 . ?
C42 C43 1.393(4) . ?
C42 H42 0.95 . ?
C43 C44 1.365(4) . ?
C43 C46 1.516(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.397(3) . ?
C47 C52 1.399(3) . ?
C48 C49 1.393(3) . ?
C48 H48 0.95 . ?
C49 C50 1.393(3) . ?
C49 H49 0.95 . ?
C50 C51 1.388(3) . ?
C50 C53 1.519(3) . ?
C51 C52 1.392(3) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 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
C37 Fe1 C5 92.53(8) . . ?
C37 Fe1 C1 129.56(8) . . ?
C5 Fe1 C1 39.55(8) . . ?
C37 Fe1 C3 117.46(9) . . ?
C5 Fe1 C3 66.06(8) . . ?
C1 Fe1 C3 65.29(8) . . ?
C37 Fe1 C4 86.92(8) . . ?
C5 Fe1 C4 39.68(8) . . ?
C1 Fe1 C4 65.69(8) . . ?
C3 Fe1 C4 38.86(8) . . ?
C37 Fe1 C2 152.51(9) . . ?
C5 Fe1 C2 66.30(8) . . ?
C1 Fe1 C2 39.01(8) . . ?
C3 Fe1 C2 39.03(8) . . ?
C4 Fe1 C2 65.60(8) . . ?
C37 Fe1 P1 86.95(6) . . ?
C5 Fe1 P1 164.19(6) . . ?
C1 Fe1 P1 143.49(6) . . ?
C3 Fe1 P1 100.24(6) . . ?
C4 Fe1 P1 124.57(6) . . ?
C2 Fe1 P1 108.58(6) . . ?
C37 Fe1 P2 86.26(6) . . ?
C5 Fe1 P2 109.46(6) . . ?
C1 Fe1 P2 95.49(6) . . ?
C3 Fe1 P2 155.50(6) . . ?
C4 Fe1 P2 147.93(6) . . ?
C2 Fe1 P2 116.49(6) . . ?
P1 Fe1 P2 86.29(2) . . ?
C13 P1 C19 101.02(9) . . ?
C13 P1 C11 104.42(10) . . ?
C19 P1 C11 99.48(10) . . ?
C13 P1 Fe1 121.32(7) . . ?
C19 P1 Fe1 120.39(7) . . ?
C11 P1 Fe1 107.19(7) . . ?
C31 P2 C25 102.45(10) . . ?
C31 P2 C12 103.28(10) . . ?
C25 P2 C12 100.36(10) . . ?
C31 P2 Fe1 117.66(7) . . ?
C25 P2 Fe1 121.27(7) . . ?
C12 P2 Fe1 109.18(7) . . ?
C2 C1 C5 108.46(18) . . ?
C2 C1 C6 126.1(2) . . ?
C5 C1 C6 124.81(19) . . ?
C2 C1 Fe1 70.78(11) . . ?
C5 C1 Fe1 69.14(11) . . ?
C6 C1 Fe1 133.06(15) . . ?
C1 C2 C3 107.55(18) . . ?
C1 C2 C7 127.72(19) . . ?
C3 C2 C7 123.67(19) . . ?
C1 C2 Fe1 70.21(11) . . ?
C3 C2 Fe1 70.39(12) . . ?
C7 C2 Fe1 133.86(15) . . ?
C4 C3 C2 108.76(18) . . ?
C4 C3 C8 126.2(2) . . ?
C2 C3 C8 124.4(2) . . ?
C4 C3 Fe1 70.62(12) . . ?
C2 C3 Fe1 70.58(12) . . ?
C8 C3 Fe1 132.17(15) . . ?
C3 C4 C5 107.72(19) . . ?
C3 C4 C9 126.9(2) . . ?
C5 C4 C9 125.1(2) . . ?
C3 C4 Fe1 70.53(12) . . ?
C5 C4 Fe1 68.85(11) . . ?
C9 C4 Fe1 130.52(15) . . ?
C1 C5 C4 107.44(18) . . ?
C1 C5 C10 127.47(19) . . ?
C4 C5 C10 124.9(2) . . ?
C1 C5 Fe1 71.31(11) . . ?
C4 C5 Fe1 71.47(11) . . ?
C10 C5 Fe1 126.51(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 113.07(14) . . ?
C12 C11 H11A 109 . . ?
P1 C11 H11A 109 . . ?
C12 C11 H11B 109 . . ?
P1 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 P2 112.85(15) . . ?
C11 C12 H12A 109 . . ?
P2 C12 H12A 109 . . ?
C11 C12 H12B 109 . . ?
P2 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 118.1(2) . . ?
C18 C13 P1 120.77(17) . . ?
C14 C13 P1 121.08(18) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 P1 119.75(16) . . ?
C20 C19 P1 120.97(17) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 117.8(2) . . ?
C30 C25 P2 118.29(17) . . ?
C26 C25 P2 123.65(17) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 121.2(2) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 118.1(2) . . ?
C32 C31 P2 120.07(18) . . ?
C36 C31 P2 121.83(18) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 Fe1 174.58(18) . . ?
C37 C38 P3 161.84(18) . . ?
O39 P3 C38 116.94(10) . . ?
O39 P3 C47 111.34(10) . . ?
C38 P3 C47 107.86(10) . . ?
O39 P3 C40 110.67(10) . . ?
C38 P3 C40 104.33(10) . . ?
C47 P3 C40 104.81(10) . . ?
C41 C40 C45 117.4(2) . . ?
C41 C40 P3 123.91(18) . . ?
C45 C40 P3 118.65(18) . . ?
C42 C41 C40 121.2(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 117.2(2) . . ?
C44 C43 C46 122.3(3) . . ?
C42 C43 C46 120.5(3) . . ?
C43 C44 C45 122.1(2) . . ?
C43 C44 H44 119 . . ?
C45 C44 H44 119 . . ?
C40 C45 C44 120.7(2) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 118.3(2) . . ?
C48 C47 P3 123.31(17) . . ?
C52 C47 P3 118.33(17) . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 118.3(2) . . ?
C51 C50 C53 120.9(2) . . ?
C49 C50 C53 120.8(2) . . ?
C50 C51 C52 121.0(2) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 120.7(2) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C37 Fe1 P1 C13 175.43(11) . . . . ?
C5 Fe1 P1 C13 -96.0(2) . . . . ?
C1 Fe1 P1 C13 -5.23(14) . . . . ?
C3 Fe1 P1 C13 -67.20(11) . . . . ?
C4 Fe1 P1 C13 -100.43(11) . . . . ?
C2 Fe1 P1 C13 -27.74(11) . . . . ?
P2 Fe1 P1 C13 88.99(9) . . . . ?
C37 Fe1 P1 C19 -56.54(11) . . . . ?
C5 Fe1 P1 C19 32.0(2) . . . . ?
C1 Fe1 P1 C19 122.80(13) . . . . ?
C3 Fe1 P1 C19 60.83(10) . . . . ?
C4 Fe1 P1 C19 27.60(11) . . . . ?
C2 Fe1 P1 C19 100.29(11) . . . . ?
P2 Fe1 P1 C19 -142.98(9) . . . . ?
C37 Fe1 P1 C11 55.88(10) . . . . ?
C5 Fe1 P1 C11 144.4(2) . . . . ?
C1 Fe1 P1 C11 -124.78(13) . . . . ?
C3 Fe1 P1 C11 173.25(10) . . . . ?
C4 Fe1 P1 C11 140.02(11) . . . . ?
C2 Fe1 P1 C11 -147.30(10) . . . . ?
P2 Fe1 P1 C11 -30.57(8) . . . . ?
C37 Fe1 P2 C31 55.08(10) . . . . ?
C5 Fe1 P2 C31 -36.29(11) . . . . ?
C1 Fe1 P2 C31 -74.33(10) . . . . ?
C3 Fe1 P2 C31 -111.06(16) . . . . ?
C4 Fe1 P2 C31 -23.04(14) . . . . ?
C2 Fe1 P2 C31 -108.81(10) . . . . ?
P1 Fe1 P2 C31 142.26(9) . . . . ?
C37 Fe1 P2 C25 -177.82(10) . . . . ?
C5 Fe1 P2 C25 90.81(10) . . . . ?
C1 Fe1 P2 C25 52.77(10) . . . . ?
C3 Fe1 P2 C25 16.04(16) . . . . ?
C4 Fe1 P2 C25 104.05(13) . . . . ?
C2 Fe1 P2 C25 18.28(10) . . . . ?
P1 Fe1 P2 C25 -90.64(8) . . . . ?
C37 Fe1 P2 C12 -62.10(10) . . . . ?
C5 Fe1 P2 C12 -153.47(11) . . . . ?
C1 Fe1 P2 C12 168.49(10) . . . . ?
C3 Fe1 P2 C12 131.76(16) . . . . ?
C4 Fe1 P2 C12 -140.23(14) . . . . ?
C2 Fe1 P2 C12 134.00(11) . . . . ?
P1 Fe1 P2 C12 25.08(9) . . . . ?
C37 Fe1 C1 C2 143.93(13) . . . . ?
C5 Fe1 C1 C2 119.46(18) . . . . ?
C3 Fe1 C1 C2 37.77(12) . . . . ?
C4 Fe1 C1 C2 80.65(13) . . . . ?
P1 Fe1 C1 C2 -35.21(17) . . . . ?
P2 Fe1 C1 C2 -126.39(12) . . . . ?
C37 Fe1 C1 C5 24.47(16) . . . . ?
C3 Fe1 C1 C5 -81.70(13) . . . . ?
C4 Fe1 C1 C5 -38.81(12) . . . . ?
C2 Fe1 C1 C5 -119.46(18) . . . . ?
P1 Fe1 C1 C5 -154.67(10) . . . . ?
P2 Fe1 C1 C5 114.15(11) . . . . ?
C37 Fe1 C1 C6 -94.2(2) . . . . ?
C5 Fe1 C1 C6 -118.7(3) . . . . ?
C3 Fe1 C1 C6 159.6(2) . . . . ?
C4 Fe1 C1 C6 -157.5(2) . . . . ?
C2 Fe1 C1 C6 121.8(3) . . . . ?
P1 Fe1 C1 C6 86.6(2) . . . . ?
P2 Fe1 C1 C6 -4.5(2) . . . . ?
C5 C1 C2 C3 -1.7(2) . . . . ?
C6 C1 C2 C3 169.4(2) . . . . ?
Fe1 C1 C2 C3 -60.80(14) . . . . ?
C5 C1 C2 C7 -170.2(2) . . . . ?
C6 C1 C2 C7 0.9(3) . . . . ?
Fe1 C1 C2 C7 130.7(2) . . . . ?
C5 C1 C2 Fe1 59.07(14) . . . . ?
C6 C1 C2 Fe1 -129.8(2) . . . . ?
C37 Fe1 C2 C1 -79.6(2) . . . . ?
C5 Fe1 C2 C1 -37.27(12) . . . . ?
C3 Fe1 C2 C1 -117.93(17) . . . . ?
C4 Fe1 C2 C1 -80.90(13) . . . . ?
P1 Fe1 C2 C1 158.78(11) . . . . ?
P2 Fe1 C2 C1 63.55(13) . . . . ?
C37 Fe1 C2 C3 38.3(2) . . . . ?
C5 Fe1 C2 C3 80.66(13) . . . . ?
C1 Fe1 C2 C3 117.93(17) . . . . ?
C4 Fe1 C2 C3 37.03(12) . . . . ?
P1 Fe1 C2 C3 -83.29(11) . . . . ?
P2 Fe1 C2 C3 -178.52(10) . . . . ?
C37 Fe1 C2 C7 156.6(2) . . . . ?
C5 Fe1 C2 C7 -161.1(2) . . . . ?
C1 Fe1 C2 C7 -123.8(3) . . . . ?
C3 Fe1 C2 C7 118.3(3) . . . . ?
C4 Fe1 C2 C7 155.3(2) . . . . ?
P1 Fe1 C2 C7 35.0(2) . . . . ?
P2 Fe1 C2 C7 -60.2(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C7 C2 C3 C4 169.15(19) . . . . ?
Fe1 C2 C3 C4 -60.57(14) . . . . ?
C1 C2 C3 C8 -170.90(19) . . . . ?
C7 C2 C3 C8 -1.9(3) . . . . ?
Fe1 C2 C3 C8 128.4(2) . . . . ?
C1 C2 C3 Fe1 60.69(14) . . . . ?
C7 C2 C3 Fe1 -130.3(2) . . . . ?
C37 Fe1 C3 C4 -42.13(14) . . . . ?
C5 Fe1 C3 C4 37.72(12) . . . . ?
C1 Fe1 C3 C4 81.30(13) . . . . ?
C2 Fe1 C3 C4 119.05(17) . . . . ?
P1 Fe1 C3 C4 -134.02(11) . . . . ?
P2 Fe1 C3 C4 122.24(15) . . . . ?
C37 Fe1 C3 C2 -161.18(12) . . . . ?
C5 Fe1 C3 C2 -81.33(12) . . . . ?
C1 Fe1 C3 C2 -37.75(12) . . . . ?
C4 Fe1 C3 C2 -119.05(17) . . . . ?
P1 Fe1 C3 C2 106.93(11) . . . . ?
P2 Fe1 C3 C2 3.2(2) . . . . ?
C37 Fe1 C3 C8 79.6(2) . . . . ?
C5 Fe1 C3 C8 159.4(2) . . . . ?
C1 Fe1 C3 C8 -157.0(2) . . . . ?
C4 Fe1 C3 C8 121.7(3) . . . . ?
C2 Fe1 C3 C8 -119.2(3) . . . . ?
P1 Fe1 C3 C8 -12.3(2) . . . . ?
P2 Fe1 C3 C8 -116.0(2) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C8 C3 C4 C5 172.34(19) . . . . ?
Fe1 C3 C4 C5 -59.02(14) . . . . ?
C2 C3 C4 C9 -172.8(2) . . . . ?
C8 C3 C4 C9 -2.0(3) . . . . ?
Fe1 C3 C4 C9 126.6(2) . . . . ?
C2 C3 C4 Fe1 60.55(14) . . . . ?
C8 C3 C4 Fe1 -128.6(2) . . . . ?
C37 Fe1 C4 C3 143.41(13) . . . . ?
C5 Fe1 C4 C3 -118.87(18) . . . . ?
C1 Fe1 C4 C3 -80.19(13) . . . . ?
C2 Fe1 C4 C3 -37.19(12) . . . . ?
P1 Fe1 C4 C3 59.26(13) . . . . ?
P2 Fe1 C4 C3 -138.65(11) . . . . ?
C37 Fe1 C4 C5 -97.71(13) . . . . ?
C1 Fe1 C4 C5 38.68(12) . . . . ?
C3 Fe1 C4 C5 118.87(18) . . . . ?
C2 Fe1 C4 C5 81.68(13) . . . . ?
P1 Fe1 C4 C5 178.13(10) . . . . ?
P2 Fe1 C4 C5 -19.77(18) . . . . ?
C37 Fe1 C4 C9 21.0(2) . . . . ?
C5 Fe1 C4 C9 118.7(3) . . . . ?
C1 Fe1 C4 C9 157.4(2) . . . . ?
C3 Fe1 C4 C9 -122.4(3) . . . . ?
C2 Fe1 C4 C9 -159.6(2) . . . . ?
P1 Fe1 C4 C9 -63.2(2) . . . . ?
P2 Fe1 C4 C9 98.9(2) . . . . ?
C2 C1 C5 C4 2.7(2) . . . . ?
C6 C1 C5 C4 -168.57(19) . . . . ?
Fe1 C1 C5 C4 62.75(13) . . . . ?
C2 C1 C5 C10 177.76(19) . . . . ?
C6 C1 C5 C10 6.5(3) . . . . ?
Fe1 C1 C5 C10 -122.2(2) . . . . ?
C2 C1 C5 Fe1 -60.08(14) . . . . ?
C6 C1 C5 Fe1 128.7(2) . . . . ?
C3 C4 C5 C1 -2.6(2) . . . . ?
C9 C4 C5 C1 171.93(19) . . . . ?
Fe1 C4 C5 C1 -62.65(14) . . . . ?
C3 C4 C5 C10 -177.83(18) . . . . ?
C9 C4 C5 C10 -3.3(3) . . . . ?
Fe1 C4 C5 C10 122.1(2) . . . . ?
C3 C4 C5 Fe1 60.08(14) . . . . ?
C9 C4 C5 Fe1 -125.4(2) . . . . ?
C37 Fe1 C5 C1 -161.36(13) . . . . ?
C3 Fe1 C5 C1 79.60(13) . . . . ?
C4 Fe1 C5 C1 116.55(17) . . . . ?
C2 Fe1 C5 C1 36.77(12) . . . . ?
P1 Fe1 C5 C1 110.9(2) . . . . ?
P2 Fe1 C5 C1 -74.43(12) . . . . ?
C37 Fe1 C5 C4 82.09(13) . . . . ?
C1 Fe1 C5 C4 -116.55(17) . . . . ?
C3 Fe1 C5 C4 -36.95(12) . . . . ?
C2 Fe1 C5 C4 -79.78(13) . . . . ?
P1 Fe1 C5 C4 -5.7(3) . . . . ?
P2 Fe1 C5 C4 169.02(10) . . . . ?
C37 Fe1 C5 C10 -38.1(2) . . . . ?
C1 Fe1 C5 C10 123.3(2) . . . . ?
C3 Fe1 C5 C10 -157.1(2) . . . . ?
C4 Fe1 C5 C10 -120.2(2) . . . . ?
C2 Fe1 C5 C10 160.0(2) . . . . ?
P1 Fe1 C5 C10 -125.8(2) . . . . ?
P2 Fe1 C5 C10 48.8(2) . . . . ?
C13 P1 C11 C12 -98.54(18) . . . . ?
C19 P1 C11 C12 157.40(18) . . . . ?
Fe1 P1 C11 C12 31.35(19) . . . . ?
P1 C11 C12 P2 -12.0(2) . . . . ?
C31 P2 C12 C11 -138.20(18) . . . . ?
C25 P2 C12 C11 116.23(18) . . . . ?
Fe1 P2 C12 C11 -12.3(2) . . . . ?
C19 P1 C13 C18 -43.82(19) . . . . ?
C11 P1 C13 C18 -146.73(18) . . . . ?
Fe1 P1 C13 C18 92.37(17) . . . . ?
C19 P1 C13 C14 139.25(19) . . . . ?
C11 P1 C13 C14 36.3(2) . . . . ?
Fe1 P1 C13 C14 -84.56(19) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
P1 C13 C14 C15 176.69(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
P1 C13 C18 C17 -176.64(18) . . . . ?
C13 P1 C19 C24 143.6(2) . . . . ?
C11 P1 C19 C24 -109.5(2) . . . . ?
Fe1 P1 C19 C24 6.9(2) . . . . ?
C13 P1 C19 C20 -42.8(2) . . . . ?
C11 P1 C19 C20 64.1(2) . . . . ?
Fe1 P1 C19 C20 -179.50(16) . . . . ?
C24 C19 C20 C21 1.4(4) . . . . ?
P1 C19 C20 C21 -172.24(19) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C20 C19 C24 C23 -0.9(4) . . . . ?
P1 C19 C24 C23 172.8(2) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C31 P2 C25 C30 150.94(17) . . . . ?
C12 P2 C25 C30 -102.83(18) . . . . ?
Fe1 P2 C25 C30 17.3(2) . . . . ?
C31 P2 C25 C26 -34.6(2) . . . . ?
C12 P2 C25 C26 71.7(2) . . . . ?
Fe1 P2 C25 C26 -168.21(16) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
P2 C25 C26 C27 -174.53(18) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
P2 C25 C30 C29 174.67(17) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C25 P2 C31 C32 147.66(19) . . . . ?
C12 P2 C31 C32 43.7(2) . . . . ?
Fe1 P2 C31 C32 -76.6(2) . . . . ?
C25 P2 C31 C36 -35.1(2) . . . . ?
C12 P2 C31 C36 -139.03(19) . . . . ?
Fe1 P2 C31 C36 100.66(19) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
P2 C31 C32 C33 178.5(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 C36 1.6(5) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
P2 C31 C36 C35 -178.27(19) . . . . ?
C37 C38 P3 O39 53.1(7) . . . . ?
C37 C38 P3 C47 179.4(6) . . . . ?
C37 C38 P3 C40 -69.5(6) . . . . ?
O39 P3 C40 C41 161.2(2) . . . . ?
C38 P3 C40 C41 -72.2(2) . . . . ?
C47 P3 C40 C41 41.1(2) . . . . ?
O39 P3 C40 C45 -20.6(2) . . . . ?
C38 P3 C40 C45 105.96(19) . . . . ?
C47 P3 C40 C45 -140.77(18) . . . . ?
C45 C40 C41 C42 1.4(4) . . . . ?
P3 C40 C41 C42 179.5(2) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
C41 C42 C43 C46 177.4(3) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C46 C43 C44 C45 -177.7(2) . . . . ?
C41 C40 C45 C44 -1.7(4) . . . . ?
P3 C40 C45 C44 -179.99(19) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
O39 P3 C47 C48 166.50(18) . . . . ?
C38 P3 C47 C48 36.9(2) . . . . ?
C40 P3 C47 C48 -73.8(2) . . . . ?
O39 P3 C47 C52 -15.6(2) . . . . ?
C38 P3 C47 C52 -145.14(18) . . . . ?
C40 P3 C47 C52 104.12(19) . . . . ?
C52 C47 C48 C49 -2.5(3) . . . . ?
P3 C47 C48 C49 175.39(18) . . . . ?
C47 C48 C49 C50 1.8(4) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C48 C49 C50 C53 -178.9(2) . . . . ?
C49 C50 C51 C52 -3.1(4) . . . . ?
C53 C50 C51 C52 176.8(2) . . . . ?
C50 C51 C52 C47 2.3(4) . . . . ?
C48 C47 C52 C51 0.5(3) . . . . ?
P3 C47 C52 C51 -177.51(17) . . . . ?
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_AY289
_database_code_depnum_ccdc_archive 'CCDC 1015592'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H53 Fe O P3'
_chemical_formula_sum            'C52 H53 Fe O P3'
_chemical_formula_weight         842.7
_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                   42.0668(10)
_cell_length_b                   8.5013(2)
_cell_length_c                   25.5910(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.3010(10)
_cell_angle_gamma                90
_cell_volume                     8526.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8191
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.1
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.505
_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  0.833
_exptl_absorpt_correction_T_max  0.922


#----------------------------------------------------------------------------#
#                   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 0.342 0.233 0.223 12 2 ' '
2 0.658 0.233 0.277 12 2 ' '
3 0.158 0.267 0.777 12 2 ' '
4 0.842 0.267 0.723 12 2 ' '
5 0.158 0.733 0.277 12 2 ' '
6 0.842 0.733 0.223 12 2 ' '
7 0.342 0.767 0.723 12 2 ' '
8 0.658 0.767 0.777 12 2 ' '
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_number            36428
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             9626
_reflns_number_gt                7528
_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)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0476P)²+0.7260P] 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         9626
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062

# 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 0.623678(6) 0.02225(3) 0.578248(10) 0.01450(8) Uani 1 1 d . . .
P1 P 0.663564(11) 0.18262(6) 0.57558(2) 0.01782(11) Uani 1 1 d . . .
P2 P 0.589765(11) 0.22307(6) 0.550341(19) 0.01615(11) Uani 1 1 d . . .
C1 C 0.61055(5) -0.1927(2) 0.60818(8) 0.0232(4) Uani 1 1 d . . .
C2 C 0.64437(5) -0.2000(2) 0.60707(8) 0.0209(4) Uani 1 1 d . . .
C3 C 0.64163(5) -0.1835(2) 0.55004(8) 0.0199(4) Uani 1 1 d . . .
C4 C 0.60645(5) -0.1594(2) 0.51627(8) 0.0203(4) Uani 1 1 d . . .
C5 C 0.58753(5) -0.1657(2) 0.55281(8) 0.0220(4) Uani 1 1 d . . .
C6 C 0.60154(6) -0.2264(3) 0.65881(9) 0.0347(5) Uani 1 1 d . . .
H6A H 0.5767 -0.2239 0.6482 0.052 Uiso 1 1 calc R . .
H6B H 0.6119 -0.1467 0.6876 0.052 Uiso 1 1 calc R . .
H6C H 0.6101 -0.3307 0.6736 0.052 Uiso 1 1 calc R . .
C7 C 0.67612(5) -0.2326(2) 0.65732(8) 0.0330(5) Uani 1 1 d . . .
H7A H 0.6754 -0.3408 0.6701 0.049 Uiso 1 1 calc R . .
H7B H 0.6774 -0.1593 0.6875 0.049 Uiso 1 1 calc R . .
H7C H 0.6962 -0.2191 0.647 0.049 Uiso 1 1 calc R . .
C8 C 0.66950(5) -0.2139(2) 0.52806(8) 0.0264(4) Uani 1 1 d . . .
H8A H 0.6917 -0.2053 0.5588 0.04 Uiso 1 1 calc R . .
H8B H 0.6682 -0.1364 0.499 0.04 Uiso 1 1 calc R . .
H8C H 0.6669 -0.3199 0.512 0.04 Uiso 1 1 calc R . .
C9 C 0.59109(5) -0.1605(2) 0.45324(8) 0.0277(5) Uani 1 1 d . . .
H9A H 0.58 -0.2621 0.4403 0.042 Uiso 1 1 calc R . .
H9B H 0.6091 -0.1441 0.438 0.042 Uiso 1 1 calc R . .
H9C H 0.5742 -0.0761 0.4403 0.042 Uiso 1 1 calc R . .
C10 C 0.54899(5) -0.1703(3) 0.53340(9) 0.0327(5) Uani 1 1 d . . .
H10A H 0.5416 -0.2761 0.5392 0.049 Uiso 1 1 calc R . .
H10B H 0.5391 -0.1437 0.4935 0.049 Uiso 1 1 calc R . .
H10C H 0.5413 -0.0941 0.555 0.049 Uiso 1 1 calc R . .
C11 C 0.65210(5) 0.3871(2) 0.58702(9) 0.0297(5) Uani 1 1 d . . .
H11A H 0.666 0.4196 0.6258 0.036 Uiso 1 1 calc R . .
H11B H 0.6577 0.4582 0.561 0.036 Uiso 1 1 calc R . .
C12 C 0.61454(5) 0.4047(2) 0.57806(8) 0.0234(4) Uani 1 1 d . . .
H12A H 0.6048 0.4921 0.5515 0.028 Uiso 1 1 calc R . .
H12B H 0.6124 0.4326 0.6142 0.028 Uiso 1 1 calc R . .
C13 C 0.70653(4) 0.1562(2) 0.62844(8) 0.0209(4) Uani 1 1 d . . .
C14 C 0.71587(5) 0.2201(3) 0.68241(8) 0.0282(5) Uani 1 1 d . . .
H14 H 0.7002 0.2846 0.6916 0.034 Uiso 1 1 calc R . .
C15 C 0.74794(5) 0.1900(3) 0.72269(9) 0.0358(5) Uani 1 1 d . . .
H15 H 0.754 0.2347 0.759 0.043 Uiso 1 1 calc R . .
C16 C 0.77096(5) 0.0960(3) 0.71035(9) 0.0358(5) Uani 1 1 d . . .
H16 H 0.7928 0.0762 0.738 0.043 Uiso 1 1 calc R . .
C17 C 0.76203(5) 0.0310(3) 0.65761(9) 0.0310(5) Uani 1 1 d . . .
H17 H 0.7777 -0.0353 0.6491 0.037 Uiso 1 1 calc R . .
C18 C 0.73028(5) 0.0617(2) 0.61692(8) 0.0258(4) Uani 1 1 d . . .
H18 H 0.7246 0.0176 0.5806 0.031 Uiso 1 1 calc R . .
C19 C 0.67321(5) 0.2066(2) 0.51147(8) 0.0234(4) Uani 1 1 d . . .
C20 C 0.70194(5) 0.2905(3) 0.51155(10) 0.0370(6) Uani 1 1 d . . .
H20 H 0.7174 0.3324 0.5457 0.044 Uiso 1 1 calc R . .
C21 C 0.70794(6) 0.3126(3) 0.46221(11) 0.0460(7) Uani 1 1 d . . .
H21 H 0.7273 0.3713 0.4627 0.055 Uiso 1 1 calc R . .
C22 C 0.68591(6) 0.2499(3) 0.41222(10) 0.0429(6) Uani 1 1 d . . .
H22 H 0.6905 0.2623 0.3787 0.051 Uiso 1 1 calc R . .
C23 C 0.65729(6) 0.1690(3) 0.41150(9) 0.0365(5) Uani 1 1 d . . .
H23 H 0.6418 0.1275 0.3772 0.044 Uiso 1 1 calc R . .
C24 C 0.65101(5) 0.1482(2) 0.46077(8) 0.0267(5) Uani 1 1 d . . .
H24 H 0.6311 0.0929 0.4597 0.032 Uiso 1 1 calc R . .
C25 C 0.56767(5) 0.2645(2) 0.47505(8) 0.0200(4) Uani 1 1 d . . .
C26 C 0.58233(5) 0.3619(3) 0.44602(9) 0.0294(5) Uani 1 1 d . . .
H26 H 0.6034 0.4126 0.4658 0.035 Uiso 1 1 calc R . .
C27 C 0.56649(5) 0.3858(3) 0.38857(9) 0.0354(5) Uani 1 1 d . . .
H27 H 0.5767 0.4532 0.3695 0.042 Uiso 1 1 calc R . .
C28 C 0.53606(6) 0.3120(3) 0.35932(8) 0.0347(5) Uani 1 1 d . . .
H28 H 0.5255 0.327 0.32 0.042 Uiso 1 1 calc R . .
C29 C 0.52079(6) 0.2156(3) 0.38718(9) 0.0335(5) Uani 1 1 d . . .
H29 H 0.4996 0.1661 0.3671 0.04 Uiso 1 1 calc R . .
C30 C 0.53658(5) 0.1917(2) 0.44481(8) 0.0255(4) Uani 1 1 d . . .
H30 H 0.5261 0.1253 0.4637 0.031 Uiso 1 1 calc R . .
C31 C 0.55468(4) 0.2509(2) 0.57631(7) 0.0187(4) Uani 1 1 d . . .
C32 C 0.53242(5) 0.3784(2) 0.55872(8) 0.0247(4) Uani 1 1 d . . .
H32 H 0.5343 0.4476 0.5308 0.03 Uiso 1 1 calc R . .
C33 C 0.50773(5) 0.4053(3) 0.58136(8) 0.0293(5) Uani 1 1 d . . .
H33 H 0.493 0.4934 0.5693 0.035 Uiso 1 1 calc R . .
C34 C 0.50428(5) 0.3043(3) 0.62167(8) 0.0279(5) Uani 1 1 d . . .
H34 H 0.487 0.322 0.6368 0.033 Uiso 1 1 calc R . .
C35 C 0.52623(5) 0.1776(2) 0.63948(8) 0.0248(4) Uani 1 1 d . . .
H35 H 0.5241 0.1081 0.6671 0.03 Uiso 1 1 calc R . .
C36 C 0.55141(5) 0.1516(2) 0.61716(7) 0.0206(4) Uani 1 1 d . . .
H36 H 0.5665 0.065 0.63 0.025 Uiso 1 1 calc R . .
C37 C 0.63321(4) 0.1049(2) 0.64956(7) 0.0165(4) Uani 1 1 d . . .
C38 C 0.63923(4) 0.1564(2) 0.69726(7) 0.0201(4) Uani 1 1 d . . .
P3 P 0.639867(12) 0.27332(6) 0.752524(19) 0.01829(11) Uani 1 1 d . . .
O39 O 0.64352(3) 0.44464(16) 0.74397(5) 0.0272(3) Uani 1 1 d . . .
C40 C 0.67419(5) 0.2014(2) 0.81459(7) 0.0208(4) Uani 1 1 d . . .
C41 C 0.69837(5) 0.0982(3) 0.80876(8) 0.0270(5) Uani 1 1 d . . .
H41 H 0.6954 0.0576 0.7727 0.032 Uiso 1 1 calc R . .
C42 C 0.72686(5) 0.0532(3) 0.85457(9) 0.0366(5) Uani 1 1 d . . .
H42 H 0.7432 -0.0169 0.8498 0.044 Uiso 1 1 calc R . .
C43 C 0.73111(5) 0.1121(3) 0.90727(9) 0.0358(5) Uani 1 1 d . . .
H43 H 0.7506 0.083 0.9388 0.043 Uiso 1 1 calc R . .
C44 C 0.70707(5) 0.2132(3) 0.91395(8) 0.0292(5) Uani 1 1 d . . .
H44 H 0.7102 0.2517 0.9503 0.035 Uiso 1 1 calc R . .
C45 C 0.67830(5) 0.2600(2) 0.86854(8) 0.0220(4) Uani 1 1 d . . .
C46 C 0.65289(5) 0.3714(3) 0.87819(8) 0.0306(5) Uani 1 1 d . . .
H46A H 0.632 0.3139 0.8744 0.046 Uiso 1 1 calc R . .
H46B H 0.6475 0.4563 0.8504 0.046 Uiso 1 1 calc R . .
H46C H 0.6627 0.4162 0.916 0.046 Uiso 1 1 calc R . .
C47 C 0.60135(5) 0.2191(2) 0.76584(7) 0.0215(4) Uani 1 1 d . . .
C48 C 0.59950(5) 0.0613(3) 0.78055(8) 0.0271(5) Uani 1 1 d . . .
H48 H 0.6169 -0.0098 0.7803 0.033 Uiso 1 1 calc R . .
C49 C 0.57301(5) 0.0071(3) 0.79536(9) 0.0347(5) Uani 1 1 d . . .
H49 H 0.572 -0.1002 0.805 0.042 Uiso 1 1 calc R . .
C50 C 0.54779(5) 0.1118(3) 0.79592(9) 0.0383(6) Uani 1 1 d . . .
H50 H 0.5297 0.0771 0.8071 0.046 Uiso 1 1 calc R . .
C51 C 0.54897(5) 0.2652(3) 0.78040(8) 0.0321(5) Uani 1 1 d . . .
H51 H 0.5313 0.3346 0.7805 0.039 Uiso 1 1 calc R . .
C52 C 0.57513(5) 0.3237(3) 0.76439(8) 0.0262(5) Uani 1 1 d . . .
C53 C 0.57358(6) 0.4915(3) 0.74542(10) 0.0375(6) Uani 1 1 d . . .
H53A H 0.5534 0.5425 0.7482 0.056 Uiso 1 1 calc R . .
H53B H 0.5722 0.4944 0.7064 0.056 Uiso 1 1 calc R . .
H53C H 0.5941 0.5472 0.7692 0.056 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 C37 1.8585(18) . ?
Fe1 C2 2.0985(18) . ?
Fe1 C1 2.1300(19) . ?
Fe1 C3 2.1320(18) . ?
Fe1 C5 2.1380(18) . ?
Fe1 C4 2.1427(18) . ?
Fe1 P2 2.1725(5) . ?
Fe1 P1 2.1822(5) . ?
P1 C13 1.8361(18) . ?
P1 C19 1.839(2) . ?
P1 C11 1.855(2) . ?
P2 C31 1.8408(18) . ?
P2 C25 1.8438(18) . ?
P2 C12 1.8541(19) . ?
C1 C5 1.414(3) . ?
C1 C2 1.435(3) . ?
C1 C6 1.504(3) . ?
C2 C3 1.428(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.432(3) . ?
C3 C8 1.496(3) . ?
C4 C5 1.432(3) . ?
C4 C9 1.504(2) . ?
C5 C10 1.514(3) . ?
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 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.519(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.394(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.95 . ?
C15 C16 1.378(3) . ?
C15 H15 0.95 . ?
C16 C17 1.379(3) . ?
C16 H16 0.95 . ?
C17 C18 1.388(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.386(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.95 . ?
C21 C22 1.385(3) . ?
C21 H21 0.95 . ?
C22 C23 1.381(3) . ?
C22 H22 0.95 . ?
C23 C24 1.390(3) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.397(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.95 . ?
C27 C28 1.377(3) . ?
C27 H27 0.95 . ?
C28 C29 1.387(3) . ?
C28 H28 0.95 . ?
C29 C30 1.395(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.389(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.95 . ?
C33 C34 1.390(3) . ?
C33 H33 0.95 . ?
C34 C35 1.384(3) . ?
C34 H34 0.95 . ?
C35 C36 1.392(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.233(2) . ?
C38 P3 1.7207(19) . ?
P3 O39 1.4891(14) . ?
P3 C40 1.8207(19) . ?
P3 C47 1.8315(19) . ?
C40 C41 1.392(3) . ?
C40 C45 1.418(3) . ?
C41 C42 1.391(3) . ?
C41 H41 0.95 . ?
C42 C43 1.388(3) . ?
C42 H42 0.95 . ?
C43 C44 1.384(3) . ?
C43 H43 0.95 . ?
C44 C45 1.397(3) . ?
C44 H44 0.95 . ?
C45 C46 1.514(3) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.403(3) . ?
C47 C52 1.407(3) . ?
C48 C49 1.380(3) . ?
C48 H48 0.95 . ?
C49 C50 1.389(3) . ?
C49 H49 0.95 . ?
C50 C51 1.369(3) . ?
C50 H50 0.95 . ?
C51 C52 1.397(3) . ?
C51 H51 0.95 . ?
C52 C53 1.501(3) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 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
C37 Fe1 C2 94.67(7) . . ?
C37 Fe1 C1 87.88(8) . . ?
C2 Fe1 C1 39.66(7) . . ?
C37 Fe1 C3 131.77(7) . . ?
C2 Fe1 C3 39.45(7) . . ?
C1 Fe1 C3 65.68(7) . . ?
C37 Fe1 C5 117.24(8) . . ?
C2 Fe1 C5 65.94(7) . . ?
C1 Fe1 C5 38.71(7) . . ?
C3 Fe1 C5 65.41(7) . . ?
C37 Fe1 C4 153.36(8) . . ?
C2 Fe1 C4 66.22(7) . . ?
C1 Fe1 C4 65.53(7) . . ?
C3 Fe1 C4 39.13(7) . . ?
C5 Fe1 C4 39.09(7) . . ?
C37 Fe1 P2 84.67(5) . . ?
C2 Fe1 P2 164.14(6) . . ?
C1 Fe1 P2 124.55(6) . . ?
C3 Fe1 P2 143.55(5) . . ?
C5 Fe1 P2 100.25(5) . . ?
C4 Fe1 P2 108.54(5) . . ?
C37 Fe1 P1 84.28(6) . . ?
C2 Fe1 P1 110.36(5) . . ?
C1 Fe1 P1 148.20(6) . . ?
C3 Fe1 P1 97.53(5) . . ?
C5 Fe1 P1 158.03(6) . . ?
C4 Fe1 P1 118.97(5) . . ?
P2 Fe1 P1 85.37(2) . . ?
C13 P1 C19 101.17(9) . . ?
C13 P1 C11 103.95(9) . . ?
C19 P1 C11 101.02(10) . . ?
C13 P1 Fe1 117.58(6) . . ?
C19 P1 Fe1 121.24(7) . . ?
C11 P1 Fe1 109.48(6) . . ?
C31 P2 C25 100.76(8) . . ?
C31 P2 C12 99.67(9) . . ?
C25 P2 C12 103.93(9) . . ?
C31 P2 Fe1 119.94(6) . . ?
C25 P2 Fe1 121.01(6) . . ?
C12 P2 Fe1 108.55(6) . . ?
C5 C1 C2 108.05(16) . . ?
C5 C1 C6 126.80(18) . . ?
C2 C1 C6 124.81(18) . . ?
C5 C1 Fe1 70.95(11) . . ?
C2 C1 Fe1 68.99(10) . . ?
C6 C1 Fe1 130.77(14) . . ?
C3 C2 C1 107.66(16) . . ?
C3 C2 C7 127.45(18) . . ?
C1 C2 C7 124.71(18) . . ?
C3 C2 Fe1 71.54(10) . . ?
C1 C2 Fe1 71.36(10) . . ?
C7 C2 Fe1 126.32(13) . . ?
C2 C3 C4 108.24(16) . . ?
C2 C3 C8 125.72(16) . . ?
C4 C3 C8 125.26(16) . . ?
C2 C3 Fe1 69.01(10) . . ?
C4 C3 Fe1 70.84(10) . . ?
C8 C3 Fe1 133.74(14) . . ?
C3 C4 C5 107.35(16) . . ?
C3 C4 C9 126.43(17) . . ?
C5 C4 C9 125.16(17) . . ?
C3 C4 Fe1 70.03(10) . . ?
C5 C4 Fe1 70.28(10) . . ?
C9 C4 Fe1 134.12(13) . . ?
C1 C5 C4 108.65(16) . . ?
C1 C5 C10 125.89(18) . . ?
C4 C5 C10 124.73(18) . . ?
C1 C5 Fe1 70.34(10) . . ?
C4 C5 Fe1 70.64(10) . . ?
C10 C5 Fe1 132.65(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 112.61(13) . . ?
C12 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 P2 112.63(13) . . ?
C11 C12 H12A 109.1 . . ?
P2 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
P2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 117.77(17) . . ?
C18 C13 P1 120.26(14) . . ?
C14 C13 P1 121.83(15) . . ?
C15 C14 C13 120.52(19) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.52(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.20(19) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.08(19) . . ?
C24 C19 P1 120.22(15) . . ?
C20 C19 P1 121.63(16) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.2(2) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C30 118.22(18) . . ?
C26 C25 P2 121.10(14) . . ?
C30 C25 P2 120.59(15) . . ?
C27 C26 C25 120.95(19) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C27 C28 C29 120.16(19) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 118.46(17) . . ?
C36 C31 P2 120.36(14) . . ?
C32 C31 P2 121.01(14) . . ?
C33 C32 C31 120.80(18) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.47(19) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.22(18) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.34(19) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.70(18) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 Fe1 178.42(17) . . ?
C37 C38 P3 162.69(17) . . ?
O39 P3 C38 114.55(9) . . ?
O39 P3 C40 111.43(8) . . ?
C38 P3 C40 107.07(9) . . ?
O39 P3 C47 114.78(9) . . ?
C38 P3 C47 104.89(9) . . ?
C40 P3 C47 103.17(8) . . ?
C41 C40 C45 119.37(17) . . ?
C41 C40 P3 119.81(14) . . ?
C45 C40 P3 120.59(15) . . ?
C42 C41 C40 121.49(19) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 119.1(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120.13(19) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.68(19) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 118.17(18) . . ?
C44 C45 C46 119.48(17) . . ?
C40 C45 C46 122.35(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 119.45(18) . . ?
C48 C47 P3 115.45(14) . . ?
C52 C47 P3 125.06(16) . . ?
C49 C48 C47 121.5(2) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 119.0(2) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120 . . ?
C49 C50 H50 120 . . ?
C50 C51 C52 122.6(2) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C47 117.4(2) . . ?
C51 C52 C53 119.14(19) . . ?
C47 C52 C53 123.41(19) . . ?
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 . . ?


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
C37 Fe1 P1 C13 60.48(9) . . . . ?
C2 Fe1 P1 C13 -32.39(9) . . . . ?
C1 Fe1 P1 C13 -16.09(13) . . . . ?
C3 Fe1 P1 C13 -70.97(9) . . . . ?
C5 Fe1 P1 C13 -108.38(16) . . . . ?
C4 Fe1 P1 C13 -105.77(9) . . . . ?
P2 Fe1 P1 C13 145.58(7) . . . . ?
C37 Fe1 P1 C19 -174.61(9) . . . . ?
C2 Fe1 P1 C19 92.52(9) . . . . ?
C1 Fe1 P1 C19 108.82(12) . . . . ?
C3 Fe1 P1 C19 53.94(9) . . . . ?
C5 Fe1 P1 C19 16.53(17) . . . . ?
C4 Fe1 P1 C19 19.14(10) . . . . ?
P2 Fe1 P1 C19 -89.51(7) . . . . ?
C37 Fe1 P1 C11 -57.76(9) . . . . ?
C2 Fe1 P1 C11 -150.64(9) . . . . ?
C1 Fe1 P1 C11 -134.34(12) . . . . ?
C3 Fe1 P1 C11 170.78(9) . . . . ?
C5 Fe1 P1 C11 133.38(16) . . . . ?
C4 Fe1 P1 C11 135.99(9) . . . . ?
P2 Fe1 P1 C11 27.33(8) . . . . ?
C37 Fe1 P2 C31 -59.22(9) . . . . ?
C2 Fe1 P2 C31 29.1(2) . . . . ?
C1 Fe1 P2 C31 24.50(9) . . . . ?
C3 Fe1 P2 C31 119.69(11) . . . . ?
C5 Fe1 P2 C31 57.54(9) . . . . ?
C4 Fe1 P2 C31 97.07(9) . . . . ?
P1 Fe1 P2 C31 -143.89(7) . . . . ?
C37 Fe1 P2 C25 174.08(9) . . . . ?
C2 Fe1 P2 C25 -97.6(2) . . . . ?
C1 Fe1 P2 C25 -102.20(10) . . . . ?
C3 Fe1 P2 C25 -7.01(12) . . . . ?
C5 Fe1 P2 C25 -69.16(9) . . . . ?
C4 Fe1 P2 C25 -29.64(9) . . . . ?
P1 Fe1 P2 C25 89.41(7) . . . . ?
C37 Fe1 P2 C12 54.22(9) . . . . ?
C2 Fe1 P2 C12 142.6(2) . . . . ?
C1 Fe1 P2 C12 137.94(9) . . . . ?
C3 Fe1 P2 C12 -126.87(11) . . . . ?
C5 Fe1 P2 C12 170.97(9) . . . . ?
C4 Fe1 P2 C12 -149.50(9) . . . . ?
P1 Fe1 P2 C12 -30.46(7) . . . . ?
C37 Fe1 C1 C5 141.13(12) . . . . ?
C2 Fe1 C1 C5 -118.94(16) . . . . ?
C3 Fe1 C1 C5 -80.43(12) . . . . ?
C4 Fe1 C1 C5 -37.28(11) . . . . ?
P2 Fe1 C1 C5 59.08(12) . . . . ?
P1 Fe1 C1 C5 -143.29(10) . . . . ?
C37 Fe1 C1 C2 -99.93(11) . . . . ?
C3 Fe1 C1 C2 38.51(10) . . . . ?
C5 Fe1 C1 C2 118.94(16) . . . . ?
C4 Fe1 C1 C2 81.66(11) . . . . ?
P2 Fe1 C1 C2 178.02(8) . . . . ?
P1 Fe1 C1 C2 -24.35(16) . . . . ?
C37 Fe1 C1 C6 18.5(2) . . . . ?
C2 Fe1 C1 C6 118.4(2) . . . . ?
C3 Fe1 C1 C6 157.0(2) . . . . ?
C5 Fe1 C1 C6 -122.6(2) . . . . ?
C4 Fe1 C1 C6 -159.9(2) . . . . ?
P2 Fe1 C1 C6 -63.5(2) . . . . ?
P1 Fe1 C1 C6 94.1(2) . . . . ?
C5 C1 C2 C3 -2.3(2) . . . . ?
C6 C1 C2 C3 171.47(18) . . . . ?
Fe1 C1 C2 C3 -62.74(13) . . . . ?
C5 C1 C2 C7 -177.76(18) . . . . ?
C6 C1 C2 C7 -4.0(3) . . . . ?
Fe1 C1 C2 C7 121.78(19) . . . . ?
C5 C1 C2 Fe1 60.46(13) . . . . ?
C6 C1 C2 Fe1 -125.80(19) . . . . ?
C37 Fe1 C2 C3 -162.27(11) . . . . ?
C1 Fe1 C2 C3 116.75(15) . . . . ?
C5 Fe1 C2 C3 79.93(11) . . . . ?
C4 Fe1 C2 C3 37.00(11) . . . . ?
P2 Fe1 C2 C3 110.78(19) . . . . ?
P1 Fe1 C2 C3 -76.65(11) . . . . ?
C37 Fe1 C2 C1 80.98(11) . . . . ?
C3 Fe1 C2 C1 -116.75(15) . . . . ?
C5 Fe1 C2 C1 -36.82(11) . . . . ?
C4 Fe1 C2 C1 -79.75(11) . . . . ?
P2 Fe1 C2 C1 -6.0(3) . . . . ?
P1 Fe1 C2 C1 166.60(9) . . . . ?
C37 Fe1 C2 C7 -38.88(18) . . . . ?
C1 Fe1 C2 C7 -119.9(2) . . . . ?
C3 Fe1 C2 C7 123.4(2) . . . . ?
C5 Fe1 C2 C7 -156.7(2) . . . . ?
C4 Fe1 C2 C7 160.4(2) . . . . ?
P2 Fe1 C2 C7 -125.83(19) . . . . ?
P1 Fe1 C2 C7 46.74(18) . . . . ?
C1 C2 C3 C4 2.4(2) . . . . ?
C7 C2 C3 C4 177.72(18) . . . . ?
Fe1 C2 C3 C4 -60.22(13) . . . . ?
C1 C2 C3 C8 -167.88(18) . . . . ?
C7 C2 C3 C8 7.4(3) . . . . ?
Fe1 C2 C3 C8 129.51(19) . . . . ?
C1 C2 C3 Fe1 62.62(13) . . . . ?
C7 C2 C3 Fe1 -122.1(2) . . . . ?
C37 Fe1 C3 C2 24.02(15) . . . . ?
C1 Fe1 C3 C2 -38.71(11) . . . . ?
C5 Fe1 C3 C2 -81.41(12) . . . . ?
C4 Fe1 C3 C2 -119.23(16) . . . . ?
P2 Fe1 C3 C2 -154.53(9) . . . . ?
P1 Fe1 C3 C2 113.06(10) . . . . ?
C37 Fe1 C3 C4 143.24(12) . . . . ?
C2 Fe1 C3 C4 119.23(16) . . . . ?
C1 Fe1 C3 C4 80.51(12) . . . . ?
C5 Fe1 C3 C4 37.81(11) . . . . ?
P2 Fe1 C3 C4 -35.31(15) . . . . ?
P1 Fe1 C3 C4 -127.71(10) . . . . ?
C37 Fe1 C3 C8 -95.88(19) . . . . ?
C2 Fe1 C3 C8 -119.9(2) . . . . ?
C1 Fe1 C3 C8 -158.6(2) . . . . ?
C5 Fe1 C3 C8 158.7(2) . . . . ?
C4 Fe1 C3 C8 120.9(2) . . . . ?
P2 Fe1 C3 C8 85.58(19) . . . . ?
P1 Fe1 C3 C8 -6.83(18) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C8 C3 C4 C5 168.72(18) . . . . ?
Fe1 C3 C4 C5 -60.68(13) . . . . ?
C2 C3 C4 C9 -170.19(18) . . . . ?
C8 C3 C4 C9 0.1(3) . . . . ?
Fe1 C3 C4 C9 130.73(19) . . . . ?
C2 C3 C4 Fe1 59.08(13) . . . . ?
C8 C3 C4 Fe1 -130.60(19) . . . . ?
C37 Fe1 C4 C3 -84.48(19) . . . . ?
C2 Fe1 C4 C3 -37.30(11) . . . . ?
C1 Fe1 C4 C3 -80.93(12) . . . . ?
C5 Fe1 C4 C3 -117.85(16) . . . . ?
P2 Fe1 C4 C3 158.77(9) . . . . ?
P1 Fe1 C4 C3 63.69(11) . . . . ?
C37 Fe1 C4 C5 33.4(2) . . . . ?
C2 Fe1 C4 C5 80.55(12) . . . . ?
C1 Fe1 C4 C5 36.92(11) . . . . ?
C3 Fe1 C4 C5 117.85(16) . . . . ?
P2 Fe1 C4 C5 -83.38(11) . . . . ?
P1 Fe1 C4 C5 -178.45(9) . . . . ?
C37 Fe1 C4 C9 153.67(18) . . . . ?
C2 Fe1 C4 C9 -159.2(2) . . . . ?
C1 Fe1 C4 C9 157.2(2) . . . . ?
C3 Fe1 C4 C9 -121.9(2) . . . . ?
C5 Fe1 C4 C9 120.3(2) . . . . ?
P2 Fe1 C4 C9 36.9(2) . . . . ?
P1 Fe1 C4 C9 -58.2(2) . . . . ?
C2 C1 C5 C4 1.3(2) . . . . ?
C6 C1 C5 C4 -172.29(18) . . . . ?
Fe1 C1 C5 C4 60.52(13) . . . . ?
C2 C1 C5 C10 171.76(18) . . . . ?
C6 C1 C5 C10 -1.8(3) . . . . ?
Fe1 C1 C5 C10 -129.01(19) . . . . ?
C2 C1 C5 Fe1 -59.23(13) . . . . ?
C6 C1 C5 Fe1 127.2(2) . . . . ?
C3 C4 C5 C1 0.2(2) . . . . ?
C9 C4 C5 C1 168.96(17) . . . . ?
Fe1 C4 C5 C1 -60.34(13) . . . . ?
C3 C4 C5 C10 -170.41(18) . . . . ?
C9 C4 C5 C10 -1.6(3) . . . . ?
Fe1 C4 C5 C10 129.06(19) . . . . ?
C3 C4 C5 Fe1 60.53(12) . . . . ?
C9 C4 C5 Fe1 -130.70(18) . . . . ?
C37 Fe1 C5 C1 -44.85(13) . . . . ?
C2 Fe1 C5 C1 37.71(11) . . . . ?
C3 Fe1 C5 C1 81.19(12) . . . . ?
C4 Fe1 C5 C1 119.04(16) . . . . ?
P2 Fe1 C5 C1 -134.11(10) . . . . ?
P1 Fe1 C5 C1 122.66(14) . . . . ?
C37 Fe1 C5 C4 -163.89(11) . . . . ?
C2 Fe1 C5 C4 -81.33(12) . . . . ?
C1 Fe1 C5 C4 -119.04(16) . . . . ?
C3 Fe1 C5 C4 -37.85(11) . . . . ?
P2 Fe1 C5 C4 106.85(10) . . . . ?
P1 Fe1 C5 C4 3.6(2) . . . . ?
C37 Fe1 C5 C10 76.3(2) . . . . ?
C2 Fe1 C5 C10 158.9(2) . . . . ?
C1 Fe1 C5 C10 121.1(2) . . . . ?
C3 Fe1 C5 C10 -157.7(2) . . . . ?
C4 Fe1 C5 C10 -119.8(2) . . . . ?
P2 Fe1 C5 C10 -13.0(2) . . . . ?
P1 Fe1 C5 C10 -116.20(19) . . . . ?
C13 P1 C11 C12 -143.71(15) . . . . ?
C19 P1 C11 C12 111.71(16) . . . . ?
Fe1 P1 C11 C12 -17.28(17) . . . . ?
P1 C11 C12 P2 -6.6(2) . . . . ?
C31 P2 C12 C11 154.29(15) . . . . ?
C25 P2 C12 C11 -101.98(15) . . . . ?
Fe1 P2 C12 C11 28.04(16) . . . . ?
C19 P1 C13 C18 -42.02(18) . . . . ?
C11 P1 C13 C18 -146.48(17) . . . . ?
Fe1 P1 C13 C18 92.36(17) . . . . ?
C19 P1 C13 C14 142.42(17) . . . . ?
C11 P1 C13 C14 37.96(19) . . . . ?
Fe1 P1 C13 C14 -83.20(17) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
P1 C13 C14 C15 175.99(17) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
P1 C13 C18 C17 -175.27(16) . . . . ?
C13 P1 C19 C24 145.23(16) . . . . ?
C11 P1 C19 C24 -107.98(17) . . . . ?
Fe1 P1 C19 C24 13.04(19) . . . . ?
C13 P1 C19 C20 -38.05(19) . . . . ?
C11 P1 C19 C20 68.73(19) . . . . ?
Fe1 P1 C19 C20 -170.25(15) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
P1 C19 C20 C21 -177.29(18) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
P1 C19 C24 C23 178.10(16) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C31 P2 C25 C26 134.17(17) . . . . ?
C12 P2 C25 C26 31.27(18) . . . . ?
Fe1 P2 C25 C26 -90.83(17) . . . . ?
C31 P2 C25 C30 -49.45(17) . . . . ?
C12 P2 C25 C30 -152.35(15) . . . . ?
Fe1 P2 C25 C30 85.54(16) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
P2 C25 C26 C27 176.35(16) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 1.1(3) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
P2 C25 C30 C29 -176.23(15) . . . . ?
C25 P2 C31 C36 140.92(15) . . . . ?
C12 P2 C31 C36 -112.76(16) . . . . ?
Fe1 P2 C31 C36 5.31(18) . . . . ?
C25 P2 C31 C32 -43.98(17) . . . . ?
C12 P2 C31 C32 62.34(16) . . . . ?
Fe1 P2 C31 C32 -179.60(13) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
P2 C31 C32 C33 -175.21(15) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
P2 C31 C36 C35 176.04(14) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C37 C38 P3 O39 -42.3(6) . . . . ?
C37 C38 P3 C40 -166.4(5) . . . . ?
C37 C38 P3 C47 84.4(6) . . . . ?
O39 P3 C40 C41 -111.85(17) . . . . ?
C38 P3 C40 C41 14.13(19) . . . . ?
C47 P3 C40 C41 124.50(17) . . . . ?
O39 P3 C40 C45 62.59(17) . . . . ?
C38 P3 C40 C45 -171.43(15) . . . . ?
C47 P3 C40 C45 -61.06(17) . . . . ?
C45 C40 C41 C42 -1.1(3) . . . . ?
P3 C40 C41 C42 173.38(17) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C43 C44 C45 C40 -0.2(3) . . . . ?
C43 C44 C45 C46 -179.7(2) . . . . ?
C41 C40 C45 C44 1.1(3) . . . . ?
P3 C40 C45 C44 -173.41(14) . . . . ?
C41 C40 C45 C46 -179.45(19) . . . . ?
P3 C40 C45 C46 6.1(3) . . . . ?
O39 P3 C47 C48 -172.75(13) . . . . ?
C38 P3 C47 C48 60.65(16) . . . . ?
C40 P3 C47 C48 -51.33(16) . . . . ?
O39 P3 C47 C52 4.73(19) . . . . ?
C38 P3 C47 C52 -121.87(16) . . . . ?
C40 P3 C47 C52 126.15(16) . . . . ?
C52 C47 C48 C49 -2.0(3) . . . . ?
P3 C47 C48 C49 175.60(15) . . . . ?
C47 C48 C49 C50 -0.3(3) . . . . ?
C48 C49 C50 C51 1.8(3) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C51 C52 C47 -1.4(3) . . . . ?
C50 C51 C52 C53 177.2(2) . . . . ?
C48 C47 C52 C51 2.8(3) . . . . ?
P3 C47 C52 C51 -174.55(14) . . . . ?
C48 C47 C52 C53 -175.69(18) . . . . ?
P3 C47 C52 C53 6.9(3) . . . . ?

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# END OF CIF FILE FOR COMPOUND #5 : AY289                                    #
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