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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adg2
_database_code_depnum_ccdc_archive 'CCDC 1431241'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Fe O4'
_chemical_formula_sum            'C24 H18 Fe O4'
_chemical_formula_weight         426.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.12907(18)
_cell_length_b                   9.72040(17)
_cell_length_c                   11.56823(16)
_cell_angle_alpha                80.5397(13)
_cell_angle_beta                 70.1570(15)
_cell_angle_gamma                77.6372(16)
_cell_volume                     938.50(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2000
_cell_measurement_theta_min      2.9370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.291
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   58.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -99.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   97.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   19.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
  3 omega  -57.00   42.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -38.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   92.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   38.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   92.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   38.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  106.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  178.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega  -91.00   10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega  -74.00  -17.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  124.0000  -43.1360 57

#__ type_ start__ end____ width___ exp.time_
 10 omega  -86.00  -30.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  144.0000   62.7223 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -95.00  -38.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  156.0000  -37.0310 57

#__ type_ start__ end____ width___ exp.time_
 14 omega  -89.00  -33.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  148.0000 -146.7757 56

#__ type_ start__ end____ width___ exp.time_
 15 omega -107.00  -57.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954 -178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega  -94.00  -37.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  154.0000  110.0464 57

#__ type_ start__ end____ width___ exp.time_
 17 omega  -95.00  -37.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  155.0000   -8.4205 58

#__ type_ start__ end____ width___ exp.time_
 18 omega  -96.00  -39.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  157.0000  133.3022 57

#__ type_ start__ end____ width___ exp.time_
 19 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -150.0000 176

#__ type_ start__ end____ width___ exp.time_
 20 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -120.0000 176

#__ type_ start__ end____ width___ exp.time_
 21 omega  -71.00   89.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000  -90.0000 160

#__ type_ start__ end____ width___ exp.time_
 22 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -180.0000 176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0641270000
_diffrn_orient_matrix_UB_12      -0.0168421000
_diffrn_orient_matrix_UB_13      -0.0132371000
_diffrn_orient_matrix_UB_21      -0.0193723000
_diffrn_orient_matrix_UB_22      0.0715610000
_diffrn_orient_matrix_UB_23      -0.0227427000
_diffrn_orient_matrix_UB_31      0.0503981000
_diffrn_orient_matrix_UB_32      -0.0152303000
_diffrn_orient_matrix_UB_33      -0.0599945000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5762
_reflns_number_total             6365
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42209(2) 0.72699(2) 0.78868(2) 0.01296(7) Uani 1 1 d . . . . .
O1 O 0.36269(12) 0.86173(11) 0.51147(9) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.36427(15) 0.76694(14) 0.59559(12) 0.0145(2) Uani 1 1 d . . . . .
C2 C 0.49953(15) 0.65619(13) 0.60988(11) 0.0136(2) Uani 1 1 d . . . . .
C3 C 0.43617(15) 0.54883(13) 0.70578(11) 0.0134(2) Uani 1 1 d . . . . .
C4 C 0.50943(15) 0.39988(14) 0.73832(12) 0.0162(2) Uani 1 1 d . . . . .
H4A H 0.6185 0.3983 0.7377 0.019 Uiso 1 1 calc R . . . .
H4B H 0.5148 0.3386 0.6761 0.019 Uiso 1 1 calc R . . . .
C5 C 0.41119(16) 0.34312(15) 0.86636(13) 0.0188(2) Uani 1 1 d . . . . .
H5A H 0.4527 0.2416 0.8828 0.023 Uiso 1 1 calc R . . . .
H5B H 0.4204 0.3947 0.9300 0.023 Uiso 1 1 calc R . . . .
C6 C 0.23759(17) 0.36098(15) 0.87483(14) 0.0215(3) Uani 1 1 d . . . . .
H6A H 0.1789 0.3136 0.9546 0.026 Uiso 1 1 calc R . . . .
H6B H 0.2294 0.3147 0.8077 0.026 Uiso 1 1 calc R . . . .
C7 C 0.16239(15) 0.51756(14) 0.86473(12) 0.0165(2) Uani 1 1 d . . . . .
H7A H 0.0640 0.5267 0.8437 0.020 Uiso 1 1 calc R . . . .
H7B H 0.1343 0.5552 0.9454 0.020 Uiso 1 1 calc R . . . .
C8 C 0.27381(15) 0.60275(13) 0.76733(11) 0.0134(2) Uani 1 1 d . . . . .
C9 C 0.23480(15) 0.74328(13) 0.71316(12) 0.0140(2) Uani 1 1 d . . . . .
C10 C 0.07630(15) 0.83263(14) 0.74359(12) 0.0154(2) Uani 1 1 d . . . . .
C11 C -0.00272(17) 0.87671(16) 0.86099(14) 0.0214(3) Uani 1 1 d . . . . .
H11 H 0.0460 0.8499 0.9239 0.026 Uiso 1 1 calc R . . . .
C12 C -0.15262(19) 0.95980(18) 0.88695(16) 0.0277(3) Uani 1 1 d . . . . .
H12 H -0.2063 0.9884 0.9675 0.033 Uiso 1 1 calc R . . . .
C13 C -0.22340(18) 1.00073(17) 0.79477(17) 0.0274(3) Uani 1 1 d . . . . .
H13 H -0.3246 1.0590 0.8120 0.033 Uiso 1 1 calc R . . . .
C14 C -0.14696(18) 0.95695(16) 0.67769(16) 0.0243(3) Uani 1 1 d . . . . .
H14 H -0.1964 0.9839 0.6152 0.029 Uiso 1 1 calc R . . . .
C15 C 0.00286(16) 0.87313(15) 0.65195(13) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.0554 0.8434 0.5717 0.023 Uiso 1 1 calc R . . . .
C16 C 0.66050(15) 0.65005(14) 0.52045(11) 0.0147(2) Uani 1 1 d . . . . .
C17 C 0.75632(16) 0.52175(15) 0.48344(12) 0.0169(2) Uani 1 1 d . . . . .
H17 H 0.7181 0.4353 0.5160 0.020 Uiso 1 1 calc R . . . .
C18 C 0.90791(16) 0.52039(16) 0.39888(13) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.9727 0.4328 0.3747 0.024 Uiso 1 1 calc R . . . .
C19 C 0.96448(17) 0.64572(17) 0.35001(13) 0.0226(3) Uani 1 1 d . . . . .
H19 H 1.0677 0.6442 0.2925 0.027 Uiso 1 1 calc R . . . .
C20 C 0.86937(17) 0.77413(17) 0.38551(14) 0.0223(3) Uani 1 1 d . . . . .
H20 H 0.9076 0.8603 0.3516 0.027 Uiso 1 1 calc R . . . .
C21 C 0.71885(17) 0.77649(15) 0.47029(13) 0.0188(2) Uani 1 1 d . . . . .
H21 H 0.6550 0.8644 0.4945 0.023 Uiso 1 1 calc R . . . .
O22 O 0.41371(16) 1.03635(12) 0.75125(12) 0.0303(3) Uani 1 1 d . . . . .
C22 C 0.42096(16) 0.91703(15) 0.76305(13) 0.0189(2) Uani 1 1 d . . . . .
O23 O 0.26504(14) 0.69849(14) 1.05637(10) 0.0278(2) Uani 1 1 d . . . . .
C23 C 0.32596(16) 0.71249(15) 0.95242(13) 0.0183(2) Uani 1 1 d . . . . .
O24 O 0.74053(13) 0.62891(13) 0.80914(11) 0.0273(2) Uani 1 1 d . . . . .
C24 C 0.61640(16) 0.66965(15) 0.80317(12) 0.0178(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.4179(13) . ?
Fe1 C22 1.8205(15) . ?
Fe1 C23 1.7930(14) . ?
Fe1 C24 1.7981(14) . ?
O1 C1 1.2269(16) . ?
C1 C2 1.4906(18) . ?
C1 C9 1.4906(17) . ?
C2 C3 1.4480(17) . ?
C2 C16 1.4778(17) . ?
C3 C4 1.5041(18) . ?
C3 C8 1.4325(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5310(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5329(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5053(17) . ?
C8 C9 1.4308(17) . ?
C9 C10 1.4793(18) . ?
C10 C11 1.394(2) . ?
C10 C15 1.4003(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3992(18) . ?
C16 C21 1.4026(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3963(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3890(19) . ?
C21 H21 0.9500 . ?
O22 C22 1.1356(18) . ?
O23 C23 1.1395(18) . ?
O24 C24 1.1392(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Fe1 C1 82.97(5) . . ?
C23 Fe1 C1 141.25(5) . . ?
C23 Fe1 C22 98.74(6) . . ?
C23 Fe1 C24 93.49(6) . . ?
C24 Fe1 C1 124.72(5) . . ?
C24 Fe1 C22 98.71(6) . . ?
O1 C1 Fe1 138.41(10) . . ?
O1 C1 C2 128.37(12) . . ?
O1 C1 C9 127.93(12) . . ?
C2 C1 Fe1 60.50(6) . . ?
C9 C1 Fe1 60.92(6) . . ?
C9 C1 C2 103.50(10) . . ?
C3 C2 C1 107.75(10) . . ?
C3 C2 C16 128.54(11) . . ?
C16 C2 C1 122.50(11) . . ?
C2 C3 C4 130.73(11) . . ?
C8 C3 C2 108.03(11) . . ?
C8 C3 C4 121.08(11) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.08(11) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.82(11) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.55(11) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.03(11) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C3 C8 C7 124.19(11) . . ?
C9 C8 C3 108.76(11) . . ?
C9 C8 C7 126.82(11) . . ?
C8 C9 C1 107.96(11) . . ?
C8 C9 C10 126.08(11) . . ?
C10 C9 C1 123.35(11) . . ?
C11 C10 C9 122.01(12) . . ?
C11 C10 C15 118.99(12) . . ?
C15 C10 C9 119.00(12) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.57(14) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.87(15) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.76(14) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.48(14) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C2 121.96(12) . . ?
C17 C16 C21 118.88(12) . . ?
C21 C16 C2 119.16(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.23(13) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.45(13) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.72(13) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.24(13) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.47(13) . . ?
C20 C21 H21 119.8 . . ?
O22 C22 Fe1 176.83(14) . . ?
O23 C23 Fe1 177.66(13) . . ?
O24 C24 Fe1 177.06(13) . . ?

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
Fe1 C1 C2 C3 63.63(8) . . . . ?
Fe1 C1 C2 C16 -127.96(13) . . . . ?
Fe1 C1 C9 C8 -64.09(8) . . . . ?
Fe1 C1 C9 C10 133.26(13) . . . . ?
O1 C1 C2 C3 -165.97(13) . . . . ?
O1 C1 C2 C16 2.4(2) . . . . ?
O1 C1 C9 C8 165.25(13) . . . . ?
O1 C1 C9 C10 2.6(2) . . . . ?
C1 C2 C3 C4 163.71(13) . . . . ?
C1 C2 C3 C8 -11.58(14) . . . . ?
C1 C2 C16 C17 -139.74(13) . . . . ?
C1 C2 C16 C21 39.76(18) . . . . ?
C1 C9 C10 C11 -137.76(14) . . . . ?
C1 C9 C10 C15 42.80(18) . . . . ?
C2 C1 C9 C8 -19.57(13) . . . . ?
C2 C1 C9 C10 177.78(11) . . . . ?
C2 C3 C4 C5 165.35(13) . . . . ?
C2 C3 C8 C7 173.94(12) . . . . ?
C2 C3 C8 C9 -1.02(14) . . . . ?
C2 C16 C17 C18 -179.88(12) . . . . ?
C2 C16 C21 C20 -179.65(12) . . . . ?
C3 C2 C16 C17 26.1(2) . . . . ?
C3 C2 C16 C21 -154.40(13) . . . . ?
C3 C4 C5 C6 52.37(15) . . . . ?
C3 C8 C9 C1 13.24(14) . . . . ?
C3 C8 C9 C10 175.29(12) . . . . ?
C4 C3 C8 C7 -1.90(19) . . . . ?
C4 C3 C8 C9 -176.85(11) . . . . ?
C4 C5 C6 C7 -65.59(15) . . . . ?
C5 C6 C7 C8 41.13(16) . . . . ?
C6 C7 C8 C3 -8.72(18) . . . . ?
C6 C7 C8 C9 165.32(13) . . . . ?
C7 C8 C9 C1 -161.55(12) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C8 C3 C4 C5 -19.88(17) . . . . ?
C8 C9 C10 C11 62.79(19) . . . . ?
C8 C9 C10 C15 -116.65(15) . . . . ?
C9 C1 C2 C3 18.88(13) . . . . ?
C9 C1 C2 C16 -172.71(11) . . . . ?
C9 C10 C11 C12 -179.40(14) . . . . ?
C9 C10 C15 C14 179.74(13) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 -1.0(2) . . . . ?
C13 C14 C15 C10 0.2(2) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
C16 C2 C3 C4 -3.8(2) . . . . ?
C16 C2 C3 C8 -179.06(12) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C17 C16 C21 C20 -0.1(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C21 C16 C17 C18 0.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh2
_database_code_depnum_ccdc_archive 'CCDC 1431242'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_audit_creation_date             2015-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H48 Fe N O7 P'
_chemical_formula_sum            'C59 H48 Fe N O7 P'
_chemical_formula_weight         969.80
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.35105(7)
_cell_length_b                   19.11058(14)
_cell_length_c                   24.09731(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4766.80(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.8590
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.101
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   27.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   31.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   38.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega -111.00  -42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109  -57.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega -126.00   29.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109    0.0000 -150.0000 155

#__ type_ start__ end____ width___ exp.time_
  5 omega  -69.00  -12.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109  -77.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   77.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   76.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   86.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 10 omega  108.00  159.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   92.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega  104.00  173.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   69.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   76.00  115.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   60.00   86.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   47.00   74.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   92.00  155.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 18 omega   86.00  171.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   61.00  116.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 20 omega  111.00  137.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  101.00  174.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
 22 omega   51.00  141.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 23 omega  102.00  151.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -60.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0161092000
_diffrn_orient_matrix_UB_12      0.0763202000
_diffrn_orient_matrix_UB_13      -0.0193948000
_diffrn_orient_matrix_UB_21      -0.0586045000
_diffrn_orient_matrix_UB_22      -0.0258803000
_diffrn_orient_matrix_UB_23      -0.0550571000
_diffrn_orient_matrix_UB_31      -0.1358705000
_diffrn_orient_matrix_UB_32      0.0021243000
_diffrn_orient_matrix_UB_33      0.0260498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9700
_reflns_number_total             10112
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 4019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Hooft y: -0.0030(11)  (Olex2)
Flack x: -0.005(1) (Shelxl2014)


;
_refine_ls_abs_structure_Flack   -0.0050(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+0.9128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
Some of the phenyl groups had rather large thermal parameters which were restrained
to be a little more reasonable with SIMU restraints.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C15 \\sim C14 \\sim C13 \\sim C12 \\sim C11: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
O7 \\sim C29 \\sim C30 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31:
within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C22(H22A,H22B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C40(H40), C41(H41),
 C43(H43), C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54),
  C56(H56), C57(H57)
3.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35221(4) 0.80915(2) 0.63974(2) 0.02538(11) Uani 1 1 d . . . . .
P1 P 0.31809(6) 0.84886(4) 0.72339(3) 0.02573(14) Uani 1 1 d . . . . .
O1 O 0.0420(2) 0.78087(11) 0.68434(9) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.2051(3) 0.90801(14) 0.73273(11) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.1292(3) 0.77461(14) 0.64948(11) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.1654(2) 0.82298(14) 0.60401(10) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.2534(3) 0.78656(15) 0.56790(11) 0.0271(5) Uani 1 1 d . . . . .
O4 O 0.4005(2) 0.84498(13) 0.50689(8) 0.0352(4) Uani 1 1 d . . . . .
C4 C 0.2892(3) 0.80018(16) 0.50737(11) 0.0311(6) Uani 1 1 d . . . . .
H4 H 0.2172 0.8235 0.4886 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3152(3) 0.72965(18) 0.47977(12) 0.0385(7) Uani 1 1 d . . . . .
H5A H 0.3451 0.7372 0.4421 0.046 Uiso 1 1 calc R . . . .
H5B H 0.2356 0.7030 0.4780 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4169(3) 0.6878(2) 0.51194(14) 0.0412(7) Uani 1 1 d . . . . .
H6A H 0.4420 0.6471 0.4905 0.049 Uiso 1 1 calc R . . . .
H6B H 0.4931 0.7165 0.5175 0.049 Uiso 1 1 calc R . . . .
O7 O 0.2710(2) 0.60946(12) 0.56063(11) 0.0390(5) Uani 1 1 d . U . . .
C7 C 0.3643(3) 0.66463(16) 0.56768(13) 0.0341(6) Uani 1 1 d . . . . .
H7 H 0.4349 0.6490 0.5918 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2903(3) 0.72327(15) 0.59494(11) 0.0283(5) Uani 1 1 d . . . . .
C9 C 0.2299(3) 0.72012(15) 0.64811(12) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.2329(4) 0.65989(17) 0.68640(14) 0.0408(7) Uani 1 1 d . U . . .
C11 C 0.3464(5) 0.6358(3) 0.71074(19) 0.0642(10) Uani 1 1 d . U . . .
H11 H 0.4240 0.6590 0.7048 0.077 Uiso 1 1 calc R . . . .
C12 C 0.3422(7) 0.5760(3) 0.7443(3) 0.0872(14) Uani 1 1 d . U . . .
H12 H 0.4182 0.5587 0.7596 0.105 Uiso 1 1 calc R . . . .
C13 C 0.2271(7) 0.5426(3) 0.7549(3) 0.0903(15) Uani 1 1 d . U . . .
H13 H 0.2256 0.5034 0.7778 0.108 Uiso 1 1 calc R . . . .
C14 C 0.1136(6) 0.5671(3) 0.7315(3) 0.0800(13) Uani 1 1 d . U . . .
H14 H 0.0357 0.5445 0.7384 0.096 Uiso 1 1 calc R . . . .
C15 C 0.1172(5) 0.6260(2) 0.69759(19) 0.0562(9) Uani 1 1 d . U . . .
H15 H 0.0410 0.6428 0.6822 0.067 Uiso 1 1 calc R . . . .
C16 C 0.1002(3) 0.89007(15) 0.59358(11) 0.0276(5) Uani 1 1 d . . . . .
C17 C -0.0214(3) 0.90364(17) 0.61743(12) 0.0340(6) Uani 1 1 d . . . . .
H17 H -0.0605 0.8701 0.6398 0.041 Uiso 1 1 calc R . . . .
C18 C -0.0833(3) 0.9671(2) 0.60773(14) 0.0433(7) Uani 1 1 d . . . . .
H18 H -0.1634 0.9757 0.6239 0.052 Uiso 1 1 calc R . . . .
C19 C -0.0271(4) 1.0178(2) 0.57426(16) 0.0478(8) Uani 1 1 d . . . . .
H19 H -0.0685 1.0603 0.5683 0.057 Uiso 1 1 calc R . . . .
C20 C 0.0916(4) 1.00420(18) 0.54975(14) 0.0420(7) Uani 1 1 d . . . . .
H20 H 0.1294 1.0376 0.5269 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1541(3) 0.94118(16) 0.55912(12) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.2334 0.9327 0.5422 0.040 Uiso 1 1 calc R . . . .
C22 C 0.4464(3) 0.8651(2) 0.45264(13) 0.0415(7) Uani 1 1 d . . . . .
H22A H 0.4659 0.8231 0.4316 0.050 Uiso 1 1 calc R . . . .
H22B H 0.5261 0.8912 0.4569 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3520(3) 0.90870(18) 0.42012(13) 0.0394(7) Uani 1 1 d . . . . .
C24 C 0.2881(4) 0.8812(2) 0.37430(16) 0.0523(9) Uani 1 1 d . . . . .
H24 H 0.3052 0.8355 0.3632 0.063 Uiso 1 1 calc R . . . .
C25 C 0.1993(5) 0.9209(3) 0.3448(2) 0.0725(15) Uani 1 1 d . . . . .
H25 H 0.1571 0.9015 0.3144 0.087 Uiso 1 1 calc R . . . .
C26 C 0.1733(5) 0.9887(3) 0.3602(3) 0.0816(17) Uani 1 1 d . . . . .
H26 H 0.1129 1.0150 0.3408 0.098 Uiso 1 1 calc R . . . .
C27 C 0.2381(7) 1.0172(3) 0.4051(2) 0.0814(17) Uani 1 1 d . . . . .
H27 H 0.2221 1.0632 0.4156 0.098 Uiso 1 1 calc R . . . .
C28 C 0.3275(5) 0.9771(2) 0.43460(17) 0.0596(11) Uani 1 1 d . . . . .
H28 H 0.3710 0.9969 0.4645 0.072 Uiso 1 1 calc R . . . .
C29 C 0.3200(4) 0.5408(2) 0.5719(2) 0.0539(7) Uani 1 1 d . U . . .
H29A H 0.3366 0.5360 0.6113 0.065 Uiso 1 1 calc R . . . .
H29B H 0.4009 0.5341 0.5523 0.065 Uiso 1 1 calc R . . . .
C30 C 0.2268(4) 0.48713(19) 0.55422(19) 0.0520(7) Uani 1 1 d . U . . .
C31 C 0.1795(4) 0.4848(2) 0.5000(2) 0.0566(8) Uani 1 1 d . U . . .
H31 H 0.2039 0.5196 0.4752 0.068 Uiso 1 1 calc R . . . .
C32 C 0.0980(5) 0.4325(2) 0.4820(2) 0.0618(8) Uani 1 1 d . U . . .
H32 H 0.0679 0.4327 0.4457 0.074 Uiso 1 1 calc R . . . .
C33 C 0.0613(5) 0.3804(2) 0.5177(2) 0.0656(9) Uani 1 1 d . U . . .
H33 H 0.0089 0.3442 0.5052 0.079 Uiso 1 1 calc R . . . .
C34 C 0.1021(4) 0.3815(2) 0.5727(2) 0.0643(8) Uani 1 1 d . U . . .
H34 H 0.0760 0.3466 0.5971 0.077 Uiso 1 1 calc R . . . .
C35 C 0.1820(4) 0.4351(2) 0.5908(2) 0.0605(8) Uani 1 1 d . U . . .
H35 H 0.2064 0.4368 0.6279 0.073 Uiso 1 1 calc R . . . .
O36 O 0.6034(3) 0.74213(19) 0.64766(17) 0.0742(11) Uani 1 1 d . . . . .
C36 C 0.5052(3) 0.76871(19) 0.64762(15) 0.0421(7) Uani 1 1 d . . . . .
O37 O 0.4838(3) 0.93665(15) 0.60440(11) 0.0535(7) Uani 1 1 d . . . . .
C37 C 0.4297(3) 0.88706(18) 0.61644(12) 0.0361(6) Uani 1 1 d . . . . .
O38 O 0.44002(19) 0.88722(11) 0.75509(8) 0.0291(4) Uani 1 1 d . . . . .
C39 C 0.5475(3) 0.84576(15) 0.76648(11) 0.0279(5) Uani 1 1 d . . . . .
C40 C 0.6606(3) 0.85722(16) 0.73524(12) 0.0327(6) Uani 1 1 d . . . . .
H40 H 0.6639 0.8928 0.7090 0.039 Uiso 1 1 calc R . . . .
C41 C 0.7655(3) 0.81516(18) 0.74411(12) 0.0353(6) Uani 1 1 d . . . . .
H41 H 0.8414 0.8232 0.7244 0.042 Uiso 1 1 calc R . . . .
C42 C 0.7601(3) 0.75975(16) 0.78271(12) 0.0310(6) Uani 1 1 d . . . . .
C43 C 0.8649(3) 0.71220(18) 0.78901(13) 0.0363(6) Uani 1 1 d . . . . .
H43 H 0.9395 0.7185 0.7681 0.044 Uiso 1 1 calc R . . . .
C44 C 0.8574(3) 0.65778(19) 0.82508(14) 0.0405(7) Uani 1 1 d . . . . .
H44 H 0.9273 0.6276 0.8291 0.049 Uiso 1 1 calc R . . . .
C45 C 0.7441(3) 0.64673(17) 0.85647(13) 0.0378(6) Uani 1 1 d . . . . .
H45 H 0.7393 0.6088 0.8805 0.045 Uiso 1 1 calc R . . . .
C46 C 0.6408(3) 0.69149(16) 0.85182(11) 0.0327(5) Uani 1 1 d . . . . .
H46 H 0.5668 0.6836 0.8728 0.039 Uiso 1 1 calc R . . . .
C47 C 0.6460(3) 0.74983(15) 0.81528(11) 0.0277(5) Uani 1 1 d . . . . .
C48 C 0.5399(3) 0.79668(15) 0.80809(11) 0.0266(5) Uani 1 1 d . . . . .
C49 C 0.4229(3) 0.79336(14) 0.84394(11) 0.0258(5) Uani 1 1 d . . . . .
C50 C 0.4328(3) 0.79956(15) 0.90316(11) 0.0273(5) Uani 1 1 d . . . . .
C51 C 0.5495(3) 0.81924(15) 0.92956(12) 0.0303(5) Uani 1 1 d . . . . .
H51 H 0.6235 0.8261 0.9084 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5546(3) 0.82825(16) 0.98596(12) 0.0340(6) Uani 1 1 d . . . . .
H52 H 0.6316 0.8422 1.0025 0.041 Uiso 1 1 calc R . . . .
C53 C 0.4452(3) 0.81673(17) 1.01907(12) 0.0360(6) Uani 1 1 d . . . . .
H53 H 0.4505 0.8221 1.0574 0.043 Uiso 1 1 calc R . . . .
C54 C 0.3311(3) 0.79769(16) 0.99521(12) 0.0343(6) Uani 1 1 d . . . . .
H54 H 0.2592 0.7897 1.0175 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3207(3) 0.78986(15) 0.93660(12) 0.0309(6) Uani 1 1 d . . . . .
C56 C 0.2016(3) 0.77448(18) 0.91069(13) 0.0366(6) Uani 1 1 d . . . . .
H56 H 0.1292 0.7653 0.9324 0.044 Uiso 1 1 calc R . . . .
C57 C 0.1912(3) 0.77286(17) 0.85418(13) 0.0353(6) Uani 1 1 d . . . . .
H57 H 0.1122 0.7634 0.8374 0.042 Uiso 1 1 calc R . . . .
C58 C 0.3018(3) 0.78579(15) 0.82162(11) 0.0284(5) Uani 1 1 d . . . . .
O59 O 0.28327(19) 0.78513(11) 0.76438(8) 0.0289(4) Uani 1 1 d . . . . .
C60 C 0.0950(3) 0.90303(19) 0.76977(14) 0.0413(7) Uani 1 1 d . . . . .
H60A H 0.0794 0.8548 0.7787 0.062 Uiso 1 1 calc GR . . . .
H60B H 0.0201 0.9223 0.7519 0.062 Uiso 1 1 calc GR . . . .
H60C H 0.1126 0.9287 0.8032 0.062 Uiso 1 1 calc GR . . . .
C61 C 0.2235(3) 0.97675(17) 0.70755(14) 0.0394(7) Uani 1 1 d . . . . .
H61A H 0.2364 1.0110 0.7362 0.059 Uiso 1 1 calc GR . . . .
H61B H 0.1484 0.9888 0.6862 0.059 Uiso 1 1 calc GR . . . .
H61C H 0.2978 0.9756 0.6837 0.059 Uiso 1 1 calc GR . . . .


_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 P1 2.1825(7) . ?
Fe1 C1 2.412(3) . ?
Fe1 C2 2.133(3) . ?
Fe1 C3 2.057(3) . ?
Fe1 C8 2.066(3) . ?
Fe1 C9 2.130(3) . ?
Fe1 C36 1.772(3) . ?
Fe1 C37 1.782(3) . ?
P1 N1 1.642(3) . ?
P1 O38 1.647(2) . ?
P1 O59 1.609(2) . ?
O1 C1 1.239(3) . ?
N1 C60 1.451(4) . ?
N1 C61 1.460(4) . ?
C1 C2 1.482(4) . ?
C1 C9 1.474(4) . ?
C2 C3 1.439(4) . ?
C2 C16 1.471(4) . ?
C3 C4 1.527(4) . ?
C3 C8 1.426(4) . ?
O4 C4 1.435(3) . ?
O4 C22 1.443(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.527(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(4) . ?
O7 C7 1.440(4) . ?
O7 C29 1.432(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.508(4) . ?
C8 C9 1.427(4) . ?
C9 C10 1.476(4) . ?
C10 C11 1.392(6) . ?
C10 C15 1.388(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(4) . ?
C16 C21 1.398(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.504(5) . ?
C23 C24 1.390(5) . ?
C23 C28 1.376(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.470(6) . ?
C30 C31 1.395(7) . ?
C30 C35 1.407(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(7) . ?
C35 H35 0.9300 . ?
O36 C36 1.136(4) . ?
O37 C37 1.139(4) . ?
O38 C39 1.393(3) . ?
C39 C40 1.409(4) . ?
C39 C48 1.375(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.411(4) . ?
C42 C43 1.423(4) . ?
C42 C47 1.431(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.412(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.422(4) . ?
C47 C48 1.427(4) . ?
C48 C49 1.489(4) . ?
C49 C50 1.436(4) . ?
C49 C58 1.371(4) . ?
C50 C51 1.416(4) . ?
C50 C55 1.425(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.371(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.402(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.363(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.424(4) . ?
C55 C56 1.413(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.366(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.410(4) . ?
C58 O59 1.393(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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
P1 Fe1 C1 81.40(7) . . ?
C2 Fe1 P1 100.54(7) . . ?
C2 Fe1 C1 37.41(9) . . ?
C3 Fe1 P1 140.35(8) . . ?
C3 Fe1 C1 63.16(10) . . ?
C3 Fe1 C2 40.13(10) . . ?
C3 Fe1 C8 40.47(11) . . ?
C3 Fe1 C9 67.44(11) . . ?
C8 Fe1 P1 135.11(8) . . ?
C8 Fe1 C1 62.40(10) . . ?
C8 Fe1 C2 66.82(10) . . ?
C8 Fe1 C9 39.71(10) . . ?
C9 Fe1 P1 95.41(8) . . ?
C9 Fe1 C1 37.21(10) . . ?
C9 Fe1 C2 66.32(10) . . ?
C36 Fe1 P1 101.38(11) . . ?
C36 Fe1 C1 136.49(14) . . ?
C36 Fe1 C2 155.12(13) . . ?
C36 Fe1 C3 116.29(13) . . ?
C36 Fe1 C8 89.24(13) . . ?
C36 Fe1 C9 99.94(15) . . ?
C36 Fe1 C37 89.78(17) . . ?
C37 Fe1 P1 94.21(10) . . ?
C37 Fe1 C1 133.62(13) . . ?
C37 Fe1 C2 100.20(13) . . ?
C37 Fe1 C3 97.69(13) . . ?
C37 Fe1 C8 129.68(13) . . ?
C37 Fe1 C9 164.70(13) . . ?
N1 P1 Fe1 118.76(10) . . ?
N1 P1 O38 100.14(12) . . ?
O38 P1 Fe1 117.32(8) . . ?
O59 P1 Fe1 109.87(8) . . ?
O59 P1 N1 106.10(13) . . ?
O59 P1 O38 102.93(10) . . ?
C60 N1 P1 126.8(2) . . ?
C60 N1 C61 114.7(3) . . ?
C61 N1 P1 118.0(2) . . ?
O1 C1 Fe1 137.5(2) . . ?
O1 C1 C2 128.7(3) . . ?
O1 C1 C9 126.8(3) . . ?
C2 C1 Fe1 61.02(13) . . ?
C9 C1 Fe1 60.94(14) . . ?
C9 C1 C2 104.2(2) . . ?
C1 C2 Fe1 81.57(15) . . ?
C3 C2 Fe1 67.06(14) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 C16 127.5(2) . . ?
C16 C2 Fe1 126.37(18) . . ?
C16 C2 C1 123.7(2) . . ?
C2 C3 Fe1 72.81(15) . . ?
C2 C3 C4 130.4(3) . . ?
C4 C3 Fe1 130.36(19) . . ?
C8 C3 Fe1 70.14(15) . . ?
C8 C3 C2 107.7(2) . . ?
C8 C3 C4 121.1(2) . . ?
C4 O4 C22 115.5(2) . . ?
C3 C4 H4 109.6 . . ?
O4 C4 C3 107.7(2) . . ?
O4 C4 H4 109.6 . . ?
O4 C4 C5 112.4(2) . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 H4 109.6 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.2(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.7(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C29 O7 C7 114.3(3) . . ?
C6 C7 H7 110.3 . . ?
O7 C7 C6 110.5(3) . . ?
O7 C7 H7 110.3 . . ?
O7 C7 C8 104.8(2) . . ?
C8 C7 C6 110.6(3) . . ?
C8 C7 H7 110.3 . . ?
C3 C8 Fe1 69.40(15) . . ?
C3 C8 C7 124.6(3) . . ?
C3 C8 C9 109.2(2) . . ?
C7 C8 Fe1 131.3(2) . . ?
C9 C8 Fe1 72.56(16) . . ?
C9 C8 C7 125.6(3) . . ?
C1 C9 Fe1 81.85(16) . . ?
C1 C9 C10 123.5(2) . . ?
C8 C9 Fe1 67.73(16) . . ?
C8 C9 C1 107.5(2) . . ?
C8 C9 C10 125.8(3) . . ?
C10 C9 Fe1 132.0(2) . . ?
C11 C10 C9 122.7(3) . . ?
C15 C10 C9 117.9(3) . . ?
C15 C10 C11 119.5(4) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 121.0(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C2 120.1(3) . . ?
C21 C16 C2 121.8(3) . . ?
C21 C16 C17 118.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
O4 C22 H22A 108.8 . . ?
O4 C22 H22B 108.8 . . ?
O4 C22 C23 113.9(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C24 C23 C22 120.9(4) . . ?
C28 C23 C22 121.0(3) . . ?
C28 C23 C24 118.2(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 121.0(5) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 C30 110.6(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 C35 116.6(4) . . ?
C35 C30 C29 121.9(4) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
O36 C36 Fe1 173.9(4) . . ?
O37 C37 Fe1 175.8(3) . . ?
C39 O38 P1 116.75(18) . . ?
O38 C39 C40 118.0(3) . . ?
C48 C39 O38 119.0(2) . . ?
C48 C39 C40 122.9(3) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 C47 119.6(3) . . ?
C43 C42 C47 119.1(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 118.3(3) . . ?
C46 C47 C48 122.5(3) . . ?
C48 C47 C42 119.1(3) . . ?
C39 C48 C47 118.2(2) . . ?
C39 C48 C49 119.9(2) . . ?
C47 C48 C49 121.9(2) . . ?
C50 C49 C48 121.0(2) . . ?
C58 C49 C48 121.3(2) . . ?
C58 C49 C50 117.7(2) . . ?
C51 C50 C49 122.0(2) . . ?
C51 C50 C55 118.4(2) . . ?
C55 C50 C49 119.5(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C50 119.0(3) . . ?
C56 C55 C50 119.2(3) . . ?
C56 C55 C54 121.7(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.1(3) . . ?
C58 C57 H57 120.4 . . ?
C49 C58 C57 122.8(3) . . ?
C49 C58 O59 121.0(2) . . ?
O59 C58 C57 115.9(2) . . ?
C58 O59 P1 124.76(18) . . ?
N1 C60 H60A 109.5 . . ?
N1 C60 H60B 109.5 . . ?
N1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
Fe1 P1 N1 C60 123.2(3) . . . . ?
Fe1 P1 N1 C61 -65.8(3) . . . . ?
Fe1 P1 O38 C39 -63.7(2) . . . . ?
Fe1 P1 O59 C58 155.25(19) . . . . ?
Fe1 C1 C2 C3 62.52(17) . . . . ?
Fe1 C1 C2 C16 -128.4(3) . . . . ?
Fe1 C1 C9 C8 -63.48(19) . . . . ?
Fe1 C1 C9 C10 135.8(3) . . . . ?
Fe1 C2 C3 C4 -128.8(3) . . . . ?
Fe1 C2 C3 C8 61.85(18) . . . . ?
Fe1 C2 C16 C17 -122.2(3) . . . . ?
Fe1 C2 C16 C21 59.4(3) . . . . ?
Fe1 C3 C4 O4 -10.2(4) . . . . ?
Fe1 C3 C4 C5 111.4(3) . . . . ?
Fe1 C3 C8 C7 -126.7(3) . . . . ?
Fe1 C3 C8 C9 62.0(2) . . . . ?
Fe1 C8 C9 C1 73.17(19) . . . . ?
Fe1 C8 C9 C10 -126.6(3) . . . . ?
Fe1 C9 C10 C11 -26.7(5) . . . . ?
Fe1 C9 C10 C15 154.2(3) . . . . ?
P1 O38 C39 C40 108.2(3) . . . . ?
P1 O38 C39 C48 -73.0(3) . . . . ?
O1 C1 C2 Fe1 129.4(3) . . . . ?
O1 C1 C2 C3 -168.0(3) . . . . ?
O1 C1 C2 C16 1.0(4) . . . . ?
O1 C1 C9 Fe1 -129.6(3) . . . . ?
O1 C1 C9 C8 167.0(3) . . . . ?
O1 C1 C9 C10 6.2(5) . . . . ?
N1 P1 O38 C39 166.3(2) . . . . ?
N1 P1 O59 C58 -75.2(2) . . . . ?
C1 C2 C3 Fe1 -72.36(18) . . . . ?
C1 C2 C3 C4 158.8(3) . . . . ?
C1 C2 C3 C8 -10.5(3) . . . . ?
C1 C2 C16 C17 -16.4(4) . . . . ?
C1 C2 C16 C21 165.2(3) . . . . ?
C1 C9 C10 C11 -138.3(4) . . . . ?
C1 C9 C10 C15 42.6(5) . . . . ?
C2 C1 C9 Fe1 44.57(18) . . . . ?
C2 C1 C9 C8 -18.9(3) . . . . ?
C2 C1 C9 C10 -179.7(3) . . . . ?
C2 C3 C4 O4 92.2(3) . . . . ?
C2 C3 C4 C5 -146.2(3) . . . . ?
C2 C3 C8 Fe1 -63.59(18) . . . . ?
C2 C3 C8 C7 169.7(3) . . . . ?
C2 C3 C8 C9 -1.6(3) . . . . ?
C2 C16 C17 C18 179.9(3) . . . . ?
C2 C16 C21 C20 -179.9(3) . . . . ?
C3 C2 C16 C17 150.4(3) . . . . ?
C3 C2 C16 C21 -28.0(4) . . . . ?
C3 C4 C5 C6 -54.4(3) . . . . ?
C3 C8 C9 Fe1 -60.00(19) . . . . ?
C3 C8 C9 C1 13.2(3) . . . . ?
C3 C8 C9 C10 173.4(3) . . . . ?
O4 C4 C5 C6 64.3(3) . . . . ?
O4 C22 C23 C24 -108.9(4) . . . . ?
O4 C22 C23 C28 71.7(4) . . . . ?
C4 C3 C8 Fe1 125.9(2) . . . . ?
C4 C3 C8 C7 -0.8(4) . . . . ?
C4 C3 C8 C9 -172.1(2) . . . . ?
C4 O4 C22 C23 64.1(4) . . . . ?
C4 C5 C6 C7 68.5(3) . . . . ?
C5 C6 C7 O7 72.6(3) . . . . ?
C5 C6 C7 C8 -43.0(4) . . . . ?
C6 C7 C8 Fe1 -80.8(3) . . . . ?
C6 C7 C8 C3 11.3(4) . . . . ?
C6 C7 C8 C9 -178.8(3) . . . . ?
O7 C7 C8 Fe1 160.1(2) . . . . ?
O7 C7 C8 C3 -107.8(3) . . . . ?
O7 C7 C8 C9 62.1(4) . . . . ?
O7 C29 C30 C31 55.1(5) . . . . ?
O7 C29 C30 C35 -125.6(4) . . . . ?
C7 O7 C29 C30 -169.8(3) . . . . ?
C7 C8 C9 Fe1 128.8(3) . . . . ?
C7 C8 C9 C1 -158.1(3) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C8 C3 C4 O4 -99.7(3) . . . . ?
C8 C3 C4 C5 21.9(3) . . . . ?
C8 C9 C10 C11 64.6(5) . . . . ?
C8 C9 C10 C15 -114.6(4) . . . . ?
C9 C1 C2 Fe1 -44.53(18) . . . . ?
C9 C1 C2 C3 18.0(3) . . . . ?
C9 C1 C2 C16 -173.0(2) . . . . ?
C9 C10 C11 C12 -176.6(4) . . . . ?
C9 C10 C15 C14 177.4(4) . . . . ?
C10 C11 C12 C13 -2.2(9) . . . . ?
C11 C10 C15 C14 -1.8(6) . . . . ?
C11 C12 C13 C14 1.1(10) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 C10 0.7(8) . . . . ?
C15 C10 C11 C12 2.5(7) . . . . ?
C16 C2 C3 Fe1 119.1(3) . . . . ?
C16 C2 C3 C4 -9.7(5) . . . . ?
C16 C2 C3 C8 -179.0(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
C21 C16 C17 C18 -1.6(4) . . . . ?
C22 O4 C4 C3 -178.4(3) . . . . ?
C22 O4 C4 C5 62.8(4) . . . . ?
C22 C23 C24 C25 178.8(4) . . . . ?
C22 C23 C28 C27 -178.8(4) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C24 C23 C28 C27 1.8(6) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 -0.8(8) . . . . ?
C26 C27 C28 C23 -0.5(7) . . . . ?
C28 C23 C24 C25 -1.8(6) . . . . ?
C29 O7 C7 C6 101.1(4) . . . . ?
C29 O7 C7 C8 -139.8(3) . . . . ?
C29 C30 C31 C32 176.3(4) . . . . ?
C29 C30 C35 C34 -174.9(4) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C31 C30 C35 C34 4.4(6) . . . . ?
C31 C32 C33 C34 2.5(7) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C33 C34 C35 C30 -2.5(7) . . . . ?
C35 C30 C31 C32 -3.0(6) . . . . ?
O38 P1 N1 C60 -107.7(3) . . . . ?
O38 P1 N1 C61 63.3(2) . . . . ?
O38 P1 O59 C58 29.5(2) . . . . ?
O38 C39 C40 C41 -177.3(3) . . . . ?
O38 C39 C48 C47 173.5(2) . . . . ?
O38 C39 C48 C49 -6.2(4) . . . . ?
C39 C40 C41 C42 1.9(5) . . . . ?
C39 C48 C49 C50 -123.3(3) . . . . ?
C39 C48 C49 C58 55.3(4) . . . . ?
C40 C39 C48 C47 -7.8(4) . . . . ?
C40 C39 C48 C49 172.5(3) . . . . ?
C40 C41 C42 C43 174.8(3) . . . . ?
C40 C41 C42 C47 -3.6(4) . . . . ?
C41 C42 C43 C44 -178.0(3) . . . . ?
C41 C42 C47 C46 176.9(3) . . . . ?
C41 C42 C47 C48 -0.3(4) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C42 C47 C48 C39 5.7(4) . . . . ?
C42 C47 C48 C49 -174.5(2) . . . . ?
C43 C42 C47 C46 -1.5(4) . . . . ?
C43 C42 C47 C48 -178.7(3) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C45 C46 C47 C42 1.3(4) . . . . ?
C45 C46 C47 C48 178.4(3) . . . . ?
C46 C47 C48 C39 -171.3(3) . . . . ?
C46 C47 C48 C49 8.4(4) . . . . ?
C47 C42 C43 C44 0.3(4) . . . . ?
C47 C48 C49 C50 57.0(4) . . . . ?
C47 C48 C49 C58 -124.4(3) . . . . ?
C48 C39 C40 C41 4.0(4) . . . . ?
C48 C49 C50 C51 9.5(4) . . . . ?
C48 C49 C50 C55 -174.4(2) . . . . ?
C48 C49 C58 C57 171.0(3) . . . . ?
C48 C49 C58 O59 -3.9(4) . . . . ?
C49 C50 C51 C52 176.6(3) . . . . ?
C49 C50 C55 C54 -178.6(3) . . . . ?
C49 C50 C55 C56 -0.2(4) . . . . ?
C49 C58 O59 P1 -61.3(3) . . . . ?
C50 C49 C58 C57 -10.3(4) . . . . ?
C50 C49 C58 O59 174.8(2) . . . . ?
C50 C51 C52 C53 1.4(5) . . . . ?
C50 C55 C56 C57 -3.8(5) . . . . ?
C51 C50 C55 C54 -2.3(4) . . . . ?
C51 C50 C55 C56 176.1(3) . . . . ?
C51 C52 C53 C54 -1.4(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C50 2.4(4) . . . . ?
C53 C54 C55 C56 -176.0(3) . . . . ?
C54 C55 C56 C57 174.5(3) . . . . ?
C55 C50 C51 C52 0.5(4) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C56 C57 C58 C49 6.5(5) . . . . ?
C56 C57 C58 O59 -178.3(3) . . . . ?
C57 C58 O59 P1 123.4(3) . . . . ?
C58 C49 C50 C51 -169.1(3) . . . . ?
C58 C49 C50 C55 7.0(4) . . . . ?
O59 P1 N1 C60 -1.0(3) . . . . ?
O59 P1 N1 C61 170.1(2) . . . . ?
O59 P1 O38 C39 57.1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh3
_database_code_depnum_ccdc_archive 'CCDC 1431243'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H48 Fe N O7 P'
_chemical_formula_sum            'C59 H48 Fe N O7 P'
_chemical_formula_weight         969.80
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O2 P Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9958(5)
_cell_length_b                   22.5355(9)
_cell_length_c                   23.3422(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.763(6)
_cell_angle_gamma                90
_cell_volume                     4663.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5386
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.6870
_cell_measurement_theta_min      3.8860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50097
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.696
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   14.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   38.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00   38.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   19.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega -122.00   -1.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109  -19.0000  -60.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   38.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   77.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00   60.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109 -125.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   77.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   60.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109   57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109 -125.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   85.00  112.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   85.00  111.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00  125.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 15 omega  142.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   78.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega  129.00  156.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega  141.00  166.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  108.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  120.00  177.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 23 omega   88.00  114.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   64.00   96.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega  136.00  174.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 27 omega   35.00   63.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega  152.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  111.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   88.00  124.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   88.00  114.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   38.00  107.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
 35 omega   86.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 36 omega   82.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega  117.00  176.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 38 omega   86.00  111.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   42.00   79.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 40 omega   89.00  116.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 41 omega  147.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  170.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
 43 omega   89.00  114.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0359812000
_diffrn_orient_matrix_UB_12      0.0274393000
_diffrn_orient_matrix_UB_13      -0.0565096000
_diffrn_orient_matrix_UB_21      -0.1640207000
_diffrn_orient_matrix_UB_22      -0.0108811000
_diffrn_orient_matrix_UB_23      -0.0298169000
_diffrn_orient_matrix_UB_31      -0.0448848000
_diffrn_orient_matrix_UB_32      0.0616815000
_diffrn_orient_matrix_UB_33      0.0199097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                13672
_reflns_number_total             18903
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 4216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Hooft y: -0.017(3) (Olex2)
Flack x: -0.017(4) (Shelx 2014)

;
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         18903
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C104(H104), C107(H107), C204(H204), C207(H207)
2.b Secondary CH2 refined with riding coordinates:
 C105(H10A,H10B), C106(H10C,H10D), C122(H12A,H12B), C129(H12C,H12D), C205(H20A,
 H20B), C206(H20C,H20D), C222(H22A,H22B), C229(H22C,H22D)
2.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C117(H117),
 C118(H118), C119(H119), C120(H120), C121(H121), C124(H124), C125(H125),
 C126(H126), C127(H127), C128(H128), C131(H131), C132(H132), C133(H133),
 C134(H134), C135(H135), C140(H140), C141(H141), C143(H143), C144(H144),
 C145(H145), C146(H146), C151(H151), C152(H152), C153(H153), C154(H154),
 C156(H156), C157(H157), C211(H211), C212(H212), C213(H213), C214(H214),
 C215(H215), C217(H217), C218(H218), C219(H219), C220(H220), C221(H221),
 C224(H224), C225(H225), C226(H226), C227(H227), C228(H228), C231(H231),
 C232(H232), C233(H233), C234(H234), C235(H235), C240(H240), C241(H241),
 C243(H243), C244(H244), C245(H245), C246(H246), C251(H251), C252(H252),
 C253(H253), C254(H254), C256(H256), C257(H257)
2.d Idealised Me refined as rotating group:
 C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C260(H26A,H26B,H26C), C261(H26D,
 H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27088(13) 0.57282(5) 0.54503(5) 0.0298(3) Uani 1 1 d . . . . .
P1 P 0.4146(2) 0.64894(8) 0.56592(9) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.5966(8) 0.6449(3) 0.5713(3) 0.0372(15) Uani 1 1 d . . . . .
O101 O 0.5536(6) 0.5154(2) 0.4862(3) 0.0371(12) Uani 1 1 d . . . . .
C101 C 0.4160(8) 0.5193(3) 0.4872(4) 0.0313(15) Uani 1 1 d . . . . .
C102 C 0.3254(8) 0.4835(3) 0.5209(4) 0.0304(15) Uani 1 1 d . . . . .
C103 C 0.1704(8) 0.4988(3) 0.5040(4) 0.0299(15) Uani 1 1 d . . . . .
O104 O 0.0062(6) 0.4843(2) 0.5746(3) 0.0330(11) Uani 1 1 d . . . . .
C104 C 0.0327(8) 0.4666(3) 0.5177(4) 0.0306(15) Uani 1 1 d . . . . .
H104 H 0.0537 0.4231 0.5184 0.037 Uiso 1 1 calc R . . . .
C105 C -0.1008(8) 0.4785(4) 0.4712(4) 0.0366(17) Uani 1 1 d . . . . .
H10A H -0.1929 0.4633 0.4841 0.044 Uiso 1 1 calc R . . . .
H10B H -0.0880 0.4566 0.4356 0.044 Uiso 1 1 calc R . . . .
C106 C -0.1218(8) 0.5442(4) 0.4568(4) 0.0379(17) Uani 1 1 d . . . . .
H10C H -0.1254 0.5671 0.4927 0.045 Uiso 1 1 calc R . . . .
H10D H -0.2180 0.5504 0.4298 0.045 Uiso 1 1 calc R . . . .
O107 O 0.0101(6) 0.5363(3) 0.3740(2) 0.0359(12) Uani 1 1 d . . . . .
C107 C 0.0104(8) 0.5656(4) 0.4285(3) 0.0332(15) Uani 1 1 d . . . . .
H107 H 0.0069 0.6097 0.4233 0.040 Uiso 1 1 calc R . . . .
C108 C 0.1595(8) 0.5466(3) 0.4627(3) 0.0271(14) Uani 1 1 d . . . . .
C109 C 0.3097(8) 0.5643(3) 0.4561(3) 0.0308(15) Uani 1 1 d . . . . .
C110 C 0.3571(10) 0.6070(3) 0.4140(4) 0.0349(16) Uani 1 1 d . . . . .
C111 C 0.2611(11) 0.6255(4) 0.3645(4) 0.044(2) Uani 1 1 d . . . . .
H111 H 0.1587 0.6130 0.3582 0.053 Uiso 1 1 calc R . . . .
C112 C 0.3121(13) 0.6621(5) 0.3239(4) 0.052(2) Uani 1 1 d . . . . .
H112 H 0.2444 0.6746 0.2903 0.062 Uiso 1 1 calc R . . . .
C113 C 0.4609(13) 0.6803(4) 0.3322(5) 0.051(2) Uani 1 1 d . . . . .
H113 H 0.4964 0.7045 0.3040 0.061 Uiso 1 1 calc R . . . .
C114 C 0.5576(12) 0.6631(4) 0.3819(5) 0.053(2) Uani 1 1 d . . . . .
H114 H 0.6594 0.6762 0.3884 0.063 Uiso 1 1 calc R . . . .
C115 C 0.5056(10) 0.6264(4) 0.4227(4) 0.0398(19) Uani 1 1 d . . . . .
H115 H 0.5727 0.6146 0.4568 0.048 Uiso 1 1 calc R . . . .
C116 C 0.3850(9) 0.4311(3) 0.5543(4) 0.0340(16) Uani 1 1 d . . . . .
C117 C 0.3249(10) 0.4094(4) 0.6020(5) 0.043(2) Uani 1 1 d . . . . .
H117 H 0.2449 0.4299 0.6152 0.052 Uiso 1 1 calc R . . . .
C118 C 0.3825(12) 0.3583(5) 0.6295(5) 0.056(3) Uani 1 1 d . . . . .
H118 H 0.3431 0.3446 0.6624 0.067 Uiso 1 1 calc R . . . .
C119 C 0.4969(12) 0.3261(4) 0.6105(6) 0.062(3) Uani 1 1 d . . . . .
H119 H 0.5348 0.2908 0.6300 0.074 Uiso 1 1 calc R . . . .
C120 C 0.5544(10) 0.3463(4) 0.5629(5) 0.052(2) Uani 1 1 d . . . . .
H120 H 0.6309 0.3243 0.5489 0.062 Uiso 1 1 calc R . . . .
C121 C 0.5011(9) 0.3983(4) 0.5355(4) 0.0394(18) Uani 1 1 d . . . . .
H121 H 0.5436 0.4122 0.5035 0.047 Uiso 1 1 calc R . . . .
C122 C -0.1049(11) 0.4476(4) 0.5937(4) 0.046(2) Uani 1 1 d . . . . .
H12A H -0.0838 0.4055 0.5858 0.055 Uiso 1 1 calc R . . . .
H12B H -0.2055 0.4576 0.5714 0.055 Uiso 1 1 calc R . . . .
C123 C -0.1070(9) 0.4553(4) 0.6575(4) 0.0375(17) Uani 1 1 d . . . . .
C124 C 0.0162(12) 0.4714(6) 0.6980(5) 0.059(3) Uani 1 1 d . . . . .
H124 H 0.1085 0.4811 0.6856 0.071 Uiso 1 1 calc R . . . .
C125 C 0.0067(12) 0.4737(6) 0.7560(5) 0.065(3) Uani 1 1 d . . . . .
H125 H 0.0928 0.4853 0.7832 0.078 Uiso 1 1 calc R . . . .
C126 C -0.1241(12) 0.4597(4) 0.7756(4) 0.050(2) Uani 1 1 d . . . . .
H126 H -0.1287 0.4597 0.8160 0.060 Uiso 1 1 calc R . . . .
C127 C -0.2495(12) 0.4455(6) 0.7347(5) 0.067(3) Uani 1 1 d . . . . .
H127 H -0.3419 0.4361 0.7471 0.080 Uiso 1 1 calc R . . . .
C128 C -0.2419(12) 0.4449(5) 0.6764(5) 0.058(3) Uani 1 1 d . . . . .
H128 H -0.3303 0.4372 0.6489 0.069 Uiso 1 1 calc R . . . .
C129 C -0.1085(10) 0.5536(4) 0.3271(4) 0.0436(19) Uani 1 1 d . . . . .
H12C H -0.1057 0.5968 0.3200 0.052 Uiso 1 1 calc R . . . .
H12D H -0.2088 0.5429 0.3361 0.052 Uiso 1 1 calc R . . . .
C130 C -0.0757(11) 0.5195(4) 0.2757(4) 0.0443(19) Uani 1 1 d . . . . .
C131 C -0.1203(12) 0.4610(4) 0.2683(5) 0.050(2) Uani 1 1 d . . . . .
H131 H -0.1835 0.4444 0.2928 0.060 Uiso 1 1 calc R . . . .
C132 C -0.0745(14) 0.4263(5) 0.2258(5) 0.057(3) Uani 1 1 d . . . . .
H132 H -0.1054 0.3860 0.2217 0.069 Uiso 1 1 calc R . . . .
C133 C 0.0169(15) 0.4501(5) 0.1891(5) 0.059(3) Uani 1 1 d . . . . .
H133 H 0.0505 0.4259 0.1604 0.071 Uiso 1 1 calc R . . . .
C134 C 0.0581(15) 0.5086(5) 0.1944(5) 0.061(3) Uani 1 1 d . . . . .
H134 H 0.1158 0.5256 0.1681 0.073 Uiso 1 1 calc R . . . .
C135 C 0.0152(13) 0.5433(5) 0.2385(5) 0.053(2) Uani 1 1 d . . . . .
H135 H 0.0482 0.5833 0.2432 0.064 Uiso 1 1 calc R . . . .
O136 O 0.3604(11) 0.5323(4) 0.6640(3) 0.066(2) Uani 1 1 d . . . . .
C136 C 0.3224(12) 0.5485(4) 0.6165(5) 0.050(2) Uani 1 1 d . . . . .
O137 O 0.0184(7) 0.6407(3) 0.5739(4) 0.0554(19) Uani 1 1 d . . . . .
C137 C 0.1150(9) 0.6143(4) 0.5606(4) 0.0417(19) Uani 1 1 d . . . . .
O138 O 0.3867(6) 0.7085(2) 0.5261(3) 0.0339(12) Uani 1 1 d . . . . .
C139 C 0.2529(9) 0.7411(3) 0.5268(4) 0.0349(17) Uani 1 1 d . . . . .
C140 C 0.1405(10) 0.7360(4) 0.4780(4) 0.0374(17) Uani 1 1 d . . . . .
H140 H 0.1561 0.7128 0.4455 0.045 Uiso 1 1 calc R . . . .
C141 C 0.0068(10) 0.7653(4) 0.4780(4) 0.0405(18) Uani 1 1 d . . . . .
H141 H -0.0694 0.7637 0.4444 0.049 Uiso 1 1 calc R . . . .
C142 C -0.0194(9) 0.7979(4) 0.5271(4) 0.0359(16) Uani 1 1 d . . . . .
C143 C -0.1611(9) 0.8244(4) 0.5284(4) 0.0413(19) Uani 1 1 d . . . . .
H143 H -0.2390 0.8213 0.4955 0.050 Uiso 1 1 calc R . . . .
C144 C -0.1870(9) 0.8544(4) 0.5767(5) 0.043(2) Uani 1 1 d . . . . .
H144 H -0.2828 0.8720 0.5773 0.052 Uiso 1 1 calc R . . . .
C145 C -0.0727(10) 0.8594(4) 0.6253(4) 0.0408(18) Uani 1 1 d . . . . .
H145 H -0.0918 0.8801 0.6588 0.049 Uiso 1 1 calc R . . . .
C146 C 0.0672(9) 0.8347(3) 0.6250(4) 0.0384(17) Uani 1 1 d . . . . .
H146 H 0.1440 0.8384 0.6582 0.046 Uiso 1 1 calc R . . . .
C147 C 0.0970(8) 0.8036(3) 0.5752(3) 0.0303(14) Uani 1 1 d . . . . .
C148 C 0.2412(8) 0.7757(3) 0.5743(4) 0.0303(14) Uani 1 1 d . . . . .
C149 C 0.3692(8) 0.7795(3) 0.6237(4) 0.0309(15) Uani 1 1 d . . . . .
C150 C 0.4369(8) 0.8350(3) 0.6448(3) 0.0293(14) Uani 1 1 d . . . . .
C151 C 0.3959(9) 0.8900(4) 0.6170(4) 0.0373(17) Uani 1 1 d . . . . .
H151 H 0.3176 0.8910 0.5842 0.045 Uiso 1 1 calc R . . . .
C152 C 0.4666(10) 0.9415(4) 0.6365(4) 0.0413(19) Uani 1 1 d . . . . .
H152 H 0.4386 0.9776 0.6166 0.050 Uiso 1 1 calc R . . . .
C153 C 0.5823(11) 0.9416(4) 0.6866(5) 0.046(2) Uani 1 1 d . . . . .
H153 H 0.6290 0.9777 0.7010 0.055 Uiso 1 1 calc R . . . .
C154 C 0.6247(10) 0.8892(4) 0.7135(4) 0.0428(19) Uani 1 1 d . . . . .
H154 H 0.7029 0.8893 0.7464 0.051 Uiso 1 1 calc R . . . .
C155 C 0.5565(9) 0.8348(4) 0.6941(4) 0.0369(16) Uani 1 1 d . . . . .
C156 C 0.6060(10) 0.7802(4) 0.7195(4) 0.0419(18) Uani 1 1 d . . . . .
H156 H 0.6835 0.7799 0.7526 0.050 Uiso 1 1 calc R . . . .
C157 C 0.5465(9) 0.7279(4) 0.6980(4) 0.0376(17) Uani 1 1 d . . . . .
H157 H 0.5825 0.6915 0.7156 0.045 Uiso 1 1 calc R . . . .
C158 C 0.4309(8) 0.7284(3) 0.6493(4) 0.0316(15) Uani 1 1 d . . . . .
O159 O 0.3720(6) 0.6738(2) 0.6275(3) 0.0329(11) Uani 1 1 d . . . . .
C160 C 0.6949(10) 0.6961(4) 0.5678(5) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.6334 0.7306 0.5534 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.7653 0.6872 0.5412 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.7518 0.7049 0.6065 0.075 Uiso 1 1 calc GR . . . .
C161 C 0.6757(9) 0.5914(4) 0.5963(4) 0.0425(19) Uani 1 1 d . . . . .
H16D H 0.7019 0.5958 0.6385 0.064 Uiso 1 1 calc GR . . . .
H16E H 0.7680 0.5859 0.5798 0.064 Uiso 1 1 calc GR . . . .
H16F H 0.6101 0.5568 0.5871 0.064 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.66857(13) 0.29983(5) 0.92247(6) 0.0299(3) Uani 1 1 d . . . . .
P2 P 0.5463(2) 0.38234(8) 0.91476(9) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.3630(7) 0.3843(3) 0.9069(3) 0.0359(14) Uani 1 1 d . . . . .
O201 O 0.3725(6) 0.2327(3) 0.9628(3) 0.0384(13) Uani 1 1 d . . . . .
C201 C 0.5139(8) 0.2386(3) 0.9687(4) 0.0324(16) Uani 1 1 d . . . . .
C202 C 0.6129(8) 0.2064(3) 0.9345(4) 0.0315(16) Uani 1 1 d . . . . .
C203 C 0.7648(8) 0.2215(3) 0.9576(4) 0.0312(15) Uani 1 1 d . . . . .
O204 O 0.9373(6) 0.2212(2) 0.8910(3) 0.0359(12) Uani 1 1 d . . . . .
C204 C 0.9069(8) 0.1931(3) 0.9433(4) 0.0328(16) Uani 1 1 d . . . . .
H204 H 0.8886 0.1498 0.9359 0.039 Uiso 1 1 calc R . . . .
C205 C 1.0358(9) 0.2009(4) 0.9934(4) 0.0366(17) Uani 1 1 d . . . . .
H20A H 1.1314 0.1893 0.9807 0.044 Uiso 1 1 calc R . . . .
H20B H 1.0204 0.1742 1.0256 0.044 Uiso 1 1 calc R . . . .
C206 C 1.0481(8) 0.2647(4) 1.0152(4) 0.0365(17) Uani 1 1 d . . . . .
H20C H 1.0564 0.2916 0.9824 0.044 Uiso 1 1 calc R . . . .
H20D H 1.1406 0.2691 1.0446 0.044 Uiso 1 1 calc R . . . .
O207 O 0.9106(6) 0.2506(2) 1.0957(3) 0.0350(11) Uani 1 1 d . . . . .
C207 C 0.9105(9) 0.2823(3) 1.0422(4) 0.0359(17) Uani 1 1 d . . . . .
H207 H 0.9107 0.3261 1.0494 0.043 Uiso 1 1 calc R . . . .
C208 C 0.7660(8) 0.2641(3) 1.0037(3) 0.0279(14) Uani 1 1 d . . . . .
C209 C 0.6100(8) 0.2792(3) 1.0070(4) 0.0321(15) Uani 1 1 d . . . . .
C210 C 0.5519(9) 0.3198(3) 1.0481(4) 0.0363(18) Uani 1 1 d . . . . .
C211 C 0.4008(9) 0.3383(4) 1.0353(4) 0.0374(17) Uani 1 1 d . . . . .
H211 H 0.3381 0.3252 1.0007 0.045 Uiso 1 1 calc R . . . .
C212 C 0.3434(11) 0.3759(4) 1.0737(5) 0.048(2) Uani 1 1 d . . . . .
H212 H 0.2414 0.3886 1.0643 0.058 Uiso 1 1 calc R . . . .
C213 C 0.4274(13) 0.3950(5) 1.1238(5) 0.057(3) Uani 1 1 d . . . . .
H213 H 0.3851 0.4207 1.1490 0.069 Uiso 1 1 calc R . . . .
C214 C 0.5762(13) 0.3764(5) 1.1382(5) 0.059(3) Uani 1 1 d . . . . .
H214 H 0.6364 0.3892 1.1735 0.070 Uiso 1 1 calc R . . . .
C215 C 0.6373(11) 0.3388(4) 1.1002(4) 0.0427(19) Uani 1 1 d . . . . .
H215 H 0.7390 0.3260 1.1104 0.051 Uiso 1 1 calc R . . . .
C216 C 0.5621(9) 0.1576(3) 0.8947(4) 0.0359(17) Uani 1 1 d . . . . .
C217 C 0.4494(10) 0.1188(4) 0.9079(5) 0.047(2) Uani 1 1 d . . . . .
H217 H 0.4048 0.1263 0.9413 0.056 Uiso 1 1 calc R . . . .
C218 C 0.4028(13) 0.0704(5) 0.8735(6) 0.060(3) Uani 1 1 d . . . . .
H218 H 0.3265 0.0450 0.8831 0.072 Uiso 1 1 calc R . . . .
C219 C 0.4674(13) 0.0589(4) 0.8248(5) 0.057(3) Uani 1 1 d . . . . .
H219 H 0.4364 0.0251 0.8015 0.069 Uiso 1 1 calc R . . . .
C220 C 0.5751(12) 0.0959(4) 0.8103(5) 0.048(2) Uani 1 1 d . . . . .
H220 H 0.6156 0.0887 0.7759 0.057 Uiso 1 1 calc R . . . .
C221 C 0.6268(9) 0.1446(4) 0.8458(4) 0.0402(18) Uani 1 1 d . . . . .
H221 H 0.7060 0.1688 0.8366 0.048 Uiso 1 1 calc R . . . .
C222 C 1.0477(10) 0.1918(4) 0.8645(4) 0.0415(19) Uani 1 1 d . . . . .
H22A H 1.0219 0.1492 0.8593 0.050 Uiso 1 1 calc R . . . .
H22B H 1.1476 0.1949 0.8898 0.050 Uiso 1 1 calc R . . . .
C223 C 1.0538(10) 0.2199(4) 0.8063(4) 0.0421(19) Uani 1 1 d . . . . .
C224 C 0.9567(12) 0.2643(5) 0.7837(5) 0.051(2) Uani 1 1 d . . . . .
H224 H 0.8819 0.2773 0.8051 0.062 Uiso 1 1 calc R . . . .
C225 C 0.9640(14) 0.2907(6) 0.7308(5) 0.061(3) Uani 1 1 d . . . . .
H225 H 0.8968 0.3219 0.7166 0.073 Uiso 1 1 calc R . . . .
C226 C 1.0699(17) 0.2713(7) 0.6989(6) 0.075(4) Uani 1 1 d . . . . .
H226 H 1.0754 0.2885 0.6621 0.089 Uiso 1 1 calc R . . . .
C227 C 1.1676(17) 0.2267(7) 0.7207(7) 0.080(4) Uani 1 1 d . . . . .
H227 H 1.2406 0.2134 0.6986 0.096 Uiso 1 1 calc R . . . .
C228 C 1.1623(14) 0.2005(5) 0.7743(6) 0.064(3) Uani 1 1 d . . . . .
H228 H 1.2312 0.1700 0.7889 0.077 Uiso 1 1 calc R . . . .
C229 C 1.0185(11) 0.2716(4) 1.1425(4) 0.0441(19) Uani 1 1 d . . . . .
H22C H 0.9928 0.3125 1.1530 0.053 Uiso 1 1 calc R . . . .
H22D H 1.1199 0.2723 1.1313 0.053 Uiso 1 1 calc R . . . .
C230 C 1.0183(9) 0.2305(4) 1.1938(4) 0.0371(17) Uani 1 1 d . . . . .
C231 C 1.1093(11) 0.1803(4) 1.1993(4) 0.0439(19) Uani 1 1 d . . . . .
H231 H 1.1745 0.1732 1.1719 0.053 Uiso 1 1 calc R . . . .
C232 C 1.1059(12) 0.1410(4) 1.2438(4) 0.049(2) Uani 1 1 d . . . . .
H232 H 1.1673 0.1065 1.2465 0.059 Uiso 1 1 calc R . . . .
C233 C 1.0138(11) 0.1509(5) 1.2850(4) 0.048(2) Uani 1 1 d . . . . .
H233 H 1.0107 0.1233 1.3155 0.058 Uiso 1 1 calc R . . . .
C234 C 0.9268(11) 0.2018(5) 1.2805(5) 0.050(2) Uani 1 1 d . . . . .
H234 H 0.8657 0.2101 1.3090 0.060 Uiso 1 1 calc R . . . .
C235 C 0.9281(10) 0.2412(4) 1.2345(5) 0.048(2) Uani 1 1 d . . . . .
H235 H 0.8663 0.2756 1.2314 0.057 Uiso 1 1 calc R . . . .
O236 O 0.5678(9) 0.2812(3) 0.7980(3) 0.0501(16) Uani 1 1 d . . . . .
C236 C 0.6074(10) 0.2885(3) 0.8470(5) 0.044(2) Uani 1 1 d . . . . .
O237 O 0.9341(7) 0.3677(3) 0.9051(3) 0.0487(16) Uani 1 1 d . . . . .
C237 C 0.8329(9) 0.3404(4) 0.9125(4) 0.0390(18) Uani 1 1 d . . . . .
O238 O 0.6010(6) 0.4172(2) 0.8601(3) 0.0321(11) Uani 1 1 d . . . . .
C239 C 0.5562(8) 0.4756(3) 0.8504(3) 0.0308(15) Uani 1 1 d . . . . .
C240 C 0.4364(9) 0.4883(4) 0.8049(4) 0.0401(18) Uani 1 1 d . . . . .
H240 H 0.3878 0.4571 0.7816 0.048 Uiso 1 1 calc R . . . .
C241 C 0.3907(11) 0.5453(4) 0.7944(4) 0.0445(19) Uani 1 1 d . . . . .
H241 H 0.3113 0.5537 0.7631 0.053 Uiso 1 1 calc R . . . .
C242 C 0.4598(10) 0.5921(4) 0.8294(4) 0.0379(17) Uani 1 1 d . . . . .
C243 C 0.4086(12) 0.6510(4) 0.8197(5) 0.051(2) Uani 1 1 d . . . . .
H243 H 0.3301 0.6596 0.7881 0.061 Uiso 1 1 calc R . . . .
C244 C 0.4699(13) 0.6950(4) 0.8546(5) 0.052(2) Uani 1 1 d . . . . .
H244 H 0.4376 0.7347 0.8465 0.062 Uiso 1 1 calc R . . . .
C245 C 0.5821(10) 0.6830(4) 0.9035(4) 0.0391(17) Uani 1 1 d . . . . .
H245 H 0.6202 0.7141 0.9293 0.047 Uiso 1 1 calc R . . . .
C246 C 0.6349(9) 0.6269(3) 0.9133(4) 0.0367(17) Uani 1 1 d . . . . .
H246 H 0.7119 0.6195 0.9457 0.044 Uiso 1 1 calc R . . . .
C247 C 0.5784(9) 0.5790(3) 0.8764(4) 0.0328(15) Uani 1 1 d . . . . .
C248 C 0.6303(8) 0.5191(3) 0.8851(4) 0.0310(15) Uani 1 1 d . . . . .
C249 C 0.7522(9) 0.5028(3) 0.9336(4) 0.0316(15) Uani 1 1 d . . . . .
C250 C 0.9015(9) 0.5285(3) 0.9417(4) 0.0318(15) Uani 1 1 d . . . . .
C251 C 0.9504(9) 0.5642(3) 0.8983(4) 0.0370(17) Uani 1 1 d . . . . .
H251 H 0.8835 0.5718 0.8630 0.044 Uiso 1 1 calc R . . . .
C252 C 1.0934(9) 0.5879(3) 0.9067(4) 0.0397(18) Uani 1 1 d . . . . .
H252 H 1.1241 0.6116 0.8772 0.048 Uiso 1 1 calc R . . . .
C253 C 1.1946(9) 0.5775(4) 0.9586(4) 0.0431(19) Uani 1 1 d . . . . .
H253 H 1.2926 0.5945 0.9643 0.052 Uiso 1 1 calc R . . . .
C254 C 1.1507(10) 0.5427(4) 1.0007(5) 0.044(2) Uani 1 1 d . . . . .
H254 H 1.2187 0.5360 1.0360 0.052 Uiso 1 1 calc R . . . .
C255 C 1.0061(9) 0.5164(3) 0.9927(4) 0.0363(17) Uani 1 1 d . . . . .
C256 C 0.9622(10) 0.4780(4) 1.0352(4) 0.0410(18) Uani 1 1 d . . . . .
H256 H 1.0284 0.4718 1.0709 0.049 Uiso 1 1 calc R . . . .
C257 C 0.8242(10) 0.4497(4) 1.0248(4) 0.0386(17) Uani 1 1 d . . . . .
H257 H 0.7980 0.4222 1.0523 0.046 Uiso 1 1 calc R . . . .
C258 C 0.7234(9) 0.4617(3) 0.9739(3) 0.0316(15) Uani 1 1 d . . . . .
O259 O 0.5848(6) 0.4322(2) 0.9659(3) 0.0352(12) Uani 1 1 d . . . . .
C260 C 0.2734(10) 0.4351(4) 0.9207(5) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.3402 0.4647 0.9426 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.1994 0.4217 0.9442 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.2208 0.4530 0.8846 0.073 Uiso 1 1 calc GR . . . .
C261 C 0.2735(9) 0.3381(4) 0.8730(4) 0.0440(19) Uani 1 1 d . . . . .
H26D H 0.2308 0.3538 0.8346 0.066 Uiso 1 1 calc GR . . . .
H26E H 0.1917 0.3257 0.8932 0.066 Uiso 1 1 calc GR . . . .
H26F H 0.3381 0.3040 0.8686 0.066 Uiso 1 1 calc GR . . . .


_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 P1 2.154(2) . ?
Fe1 C101 2.362(7) . ?
Fe1 C102 2.168(7) . ?
Fe1 C103 2.055(7) . ?
Fe1 C108 2.096(7) . ?
Fe1 C109 2.170(7) . ?
Fe1 C136 1.742(11) . ?
Fe1 C137 1.772(8) . ?
P1 N1 1.623(7) . ?
P1 O138 1.628(6) . ?
P1 O159 1.647(6) . ?
N1 C160 1.465(10) . ?
N1 C161 1.469(11) . ?
O101 C101 1.245(9) . ?
C101 C102 1.466(10) . ?
C101 C109 1.495(11) . ?
C102 C103 1.425(10) . ?
C102 C116 1.466(11) . ?
C103 C104 1.515(9) . ?
C103 C108 1.440(11) . ?
O104 C104 1.445(9) . ?
O104 C122 1.426(9) . ?
C104 H104 1.0000 . ?
C104 C105 1.500(11) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.523(12) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C106 C107 1.532(10) . ?
O107 C107 1.434(10) . ?
O107 C129 1.445(10) . ?
C107 H107 1.0000 . ?
C107 C108 1.502(10) . ?
C108 C109 1.441(9) . ?
C109 C110 1.490(10) . ?
C110 C111 1.383(14) . ?
C110 C115 1.387(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(15) . ?
C113 H113 0.9500 . ?
C113 C114 1.384(17) . ?
C114 H114 0.9500 . ?
C114 C115 1.400(12) . ?
C115 H115 0.9500 . ?
C116 C117 1.406(12) . ?
C116 C121 1.409(11) . ?
C117 H117 0.9500 . ?
C117 C118 1.377(14) . ?
C118 H118 0.9500 . ?
C118 C119 1.391(16) . ?
C119 H119 0.9500 . ?
C119 C120 1.380(17) . ?
C120 H120 0.9500 . ?
C120 C121 1.380(14) . ?
C121 H121 0.9500 . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C123 1.504(13) . ?
C123 C124 1.378(14) . ?
C123 C128 1.380(12) . ?
C124 H124 0.9500 . ?
C124 C125 1.373(17) . ?
C125 H125 0.9500 . ?
C125 C126 1.370(14) . ?
C126 H126 0.9500 . ?
C126 C127 1.386(16) . ?
C127 H127 0.9500 . ?
C127 C128 1.373(17) . ?
C128 H128 0.9500 . ?
C129 H12C 0.9900 . ?
C129 H12D 0.9900 . ?
C129 C130 1.496(13) . ?
C130 C131 1.380(13) . ?
C130 C135 1.397(14) . ?
C131 H131 0.9500 . ?
C131 C132 1.379(16) . ?
C132 H132 0.9500 . ?
C132 C133 1.394(16) . ?
C133 H133 0.9500 . ?
C133 C134 1.368(16) . ?
C134 H134 0.9500 . ?
C134 C135 1.398(15) . ?
C135 H135 0.9500 . ?
O136 C136 1.163(14) . ?
O137 C137 1.139(11) . ?
O138 C139 1.412(9) . ?
C139 C140 1.394(13) . ?
C139 C148 1.375(11) . ?
C140 H140 0.9500 . ?
C140 C141 1.373(12) . ?
C141 H141 0.9500 . ?
C141 C142 1.414(12) . ?
C142 C143 1.413(11) . ?
C142 C147 1.405(11) . ?
C143 H143 0.9500 . ?
C143 C144 1.369(14) . ?
C144 H144 0.9500 . ?
C144 C145 1.400(14) . ?
C145 H145 0.9500 . ?
C145 C146 1.378(11) . ?
C146 H146 0.9500 . ?
C146 C147 1.421(11) . ?
C147 C148 1.445(9) . ?
C148 C149 1.487(11) . ?
C149 C150 1.442(11) . ?
C149 C158 1.371(11) . ?
C150 C151 1.417(11) . ?
C150 C155 1.436(11) . ?
C151 H151 0.9500 . ?
C151 C152 1.364(13) . ?
C152 H152 0.9500 . ?
C152 C153 1.428(15) . ?
C153 H153 0.9500 . ?
C153 C154 1.359(14) . ?
C154 H154 0.9500 . ?
C154 C155 1.412(12) . ?
C155 C156 1.405(13) . ?
C156 H156 0.9500 . ?
C156 C157 1.353(12) . ?
C157 H157 0.9500 . ?
C157 C158 1.404(12) . ?
C158 O159 1.401(9) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
Fe2 P2 2.152(2) . ?
Fe2 C201 2.348(7) . ?
Fe2 C202 2.193(7) . ?
Fe2 C203 2.074(7) . ?
Fe2 C208 2.108(7) . ?
Fe2 C209 2.176(8) . ?
Fe2 C236 1.773(12) . ?
Fe2 C237 1.786(8) . ?
P2 N2 1.628(7) . ?
P2 O238 1.643(6) . ?
P2 O259 1.632(6) . ?
N2 C260 1.468(10) . ?
N2 C261 1.463(12) . ?
O201 C201 1.263(9) . ?
C201 C202 1.483(10) . ?
C201 C209 1.457(12) . ?
C202 C203 1.422(11) . ?
C202 C216 1.462(12) . ?
C203 C204 1.516(9) . ?
C203 C208 1.441(11) . ?
O204 C204 1.442(9) . ?
O204 C222 1.419(9) . ?
C204 H204 1.0000 . ?
C204 C205 1.511(12) . ?
C205 H20A 0.9900 . ?
C205 H20B 0.9900 . ?
C205 C206 1.524(12) . ?
C206 H20C 0.9900 . ?
C206 H20D 0.9900 . ?
C206 C207 1.534(10) . ?
O207 C207 1.438(10) . ?
O207 C229 1.415(11) . ?
C207 H207 1.0000 . ?
C207 C208 1.507(11) . ?
C208 C209 1.459(10) . ?
C209 C210 1.484(11) . ?
C210 C211 1.404(11) . ?
C210 C215 1.392(14) . ?
C211 H211 0.9500 . ?
C211 C212 1.396(11) . ?
C212 H212 0.9500 . ?
C212 C213 1.351(16) . ?
C213 H213 0.9500 . ?
C213 C214 1.388(17) . ?
C214 H214 0.9500 . ?
C214 C215 1.405(13) . ?
C215 H215 0.9500 . ?
C216 C217 1.412(11) . ?
C216 C221 1.396(12) . ?
C217 H217 0.9500 . ?
C217 C218 1.377(14) . ?
C218 H218 0.9500 . ?
C218 C219 1.385(16) . ?
C219 H219 0.9500 . ?
C219 C220 1.364(15) . ?
C220 H220 0.9500 . ?
C220 C221 1.407(13) . ?
C221 H221 0.9500 . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C222 C223 1.509(13) . ?
C223 C224 1.373(14) . ?
C223 C228 1.396(12) . ?
C224 H224 0.9500 . ?
C224 C225 1.383(15) . ?
C225 H225 0.9500 . ?
C225 C226 1.376(17) . ?
C226 H226 0.9500 . ?
C226 C227 1.37(2) . ?
C227 H227 0.9500 . ?
C227 C228 1.39(2) . ?
C228 H228 0.9500 . ?
C229 H22C 0.9900 . ?
C229 H22D 0.9900 . ?
C229 C230 1.514(12) . ?
C230 C231 1.389(13) . ?
C230 C235 1.372(13) . ?
C231 H231 0.9500 . ?
C231 C232 1.370(14) . ?
C232 H232 0.9500 . ?
C232 C233 1.389(14) . ?
C233 H233 0.9500 . ?
C233 C234 1.383(15) . ?
C234 H234 0.9500 . ?
C234 C235 1.394(14) . ?
C235 H235 0.9500 . ?
O236 C236 1.150(13) . ?
O237 C237 1.136(10) . ?
O238 C239 1.384(9) . ?
C239 C240 1.408(12) . ?
C239 C248 1.371(11) . ?
C240 H240 0.9500 . ?
C240 C241 1.357(13) . ?
C241 H241 0.9500 . ?
C241 C242 1.413(13) . ?
C242 C243 1.411(12) . ?
C242 C247 1.425(12) . ?
C243 H243 0.9500 . ?
C243 C244 1.342(16) . ?
C244 H244 0.9500 . ?
C244 C245 1.415(15) . ?
C245 H245 0.9500 . ?
C245 C246 1.355(12) . ?
C246 H246 0.9500 . ?
C246 C247 1.420(12) . ?
C247 C248 1.431(11) . ?
C248 C249 1.482(11) . ?
C249 C250 1.445(11) . ?
C249 C258 1.377(11) . ?
C250 C251 1.421(11) . ?
C250 C255 1.412(12) . ?
C251 H251 0.9500 . ?
C251 C252 1.376(11) . ?
C252 H252 0.9500 . ?
C252 C253 1.406(14) . ?
C253 H253 0.9500 . ?
C253 C254 1.367(14) . ?
C254 H254 0.9500 . ?
C254 C255 1.412(12) . ?
C255 C256 1.421(13) . ?
C256 H256 0.9500 . ?
C256 C257 1.380(13) . ?
C257 H257 0.9500 . ?
C257 C258 1.393(12) . ?
C258 O259 1.398(10) . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?

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
P1 Fe1 C101 99.62(19) . . ?
P1 Fe1 C102 130.1(2) . . ?
P1 Fe1 C109 95.7(2) . . ?
C102 Fe1 C101 37.5(3) . . ?
C102 Fe1 C109 65.7(3) . . ?
C103 Fe1 P1 162.1(2) . . ?
C103 Fe1 C101 64.0(3) . . ?
C103 Fe1 C102 39.3(3) . . ?
C103 Fe1 C108 40.6(3) . . ?
C103 Fe1 C109 67.2(3) . . ?
C108 Fe1 P1 127.4(2) . . ?
C108 Fe1 C101 63.7(3) . . ?
C108 Fe1 C102 66.1(3) . . ?
C108 Fe1 C109 39.4(3) . . ?
C109 Fe1 C101 38.2(3) . . ?
C136 Fe1 P1 88.9(3) . . ?
C136 Fe1 C101 107.7(4) . . ?
C136 Fe1 C102 85.5(4) . . ?
C136 Fe1 C103 102.4(4) . . ?
C136 Fe1 C108 142.9(4) . . ?
C136 Fe1 C109 145.9(4) . . ?
C136 Fe1 C137 93.5(5) . . ?
C137 Fe1 P1 90.0(3) . . ?
C137 Fe1 C101 156.8(4) . . ?
C137 Fe1 C102 139.8(3) . . ?
C137 Fe1 C103 102.9(3) . . ?
C137 Fe1 C108 93.7(4) . . ?
C137 Fe1 C109 120.2(4) . . ?
N1 P1 Fe1 122.1(3) . . ?
N1 P1 O138 98.4(3) . . ?
N1 P1 O159 109.4(4) . . ?
O138 P1 Fe1 119.9(2) . . ?
O138 P1 O159 100.5(3) . . ?
O159 P1 Fe1 104.4(2) . . ?
C160 N1 P1 124.2(6) . . ?
C160 N1 C161 114.4(7) . . ?
C161 N1 P1 119.4(5) . . ?
O101 C101 Fe1 134.1(6) . . ?
O101 C101 C102 128.1(8) . . ?
O101 C101 C109 126.5(7) . . ?
C102 C101 Fe1 64.1(4) . . ?
C102 C101 C109 105.4(6) . . ?
C109 C101 Fe1 64.0(4) . . ?
C101 C102 Fe1 78.4(4) . . ?
C103 C102 Fe1 66.1(4) . . ?
C103 C102 C101 109.0(7) . . ?
C103 C102 C116 126.4(7) . . ?
C116 C102 Fe1 133.5(6) . . ?
C116 C102 C101 122.8(6) . . ?
C102 C103 Fe1 74.6(4) . . ?
C102 C103 C104 128.6(7) . . ?
C102 C103 C108 108.6(6) . . ?
C104 C103 Fe1 126.9(5) . . ?
C108 C103 Fe1 71.2(4) . . ?
C108 C103 C104 122.2(7) . . ?
C122 O104 C104 111.1(6) . . ?
C103 C104 H104 108.3 . . ?
O104 C104 C103 109.3(6) . . ?
O104 C104 H104 108.3 . . ?
O104 C104 C105 112.3(6) . . ?
C105 C104 C103 110.2(7) . . ?
C105 C104 H104 108.3 . . ?
C104 C105 H10A 109.0 . . ?
C104 C105 H10B 109.0 . . ?
C104 C105 C106 112.8(7) . . ?
H10A C105 H10B 107.8 . . ?
C106 C105 H10A 109.0 . . ?
C106 C105 H10B 109.0 . . ?
C105 C106 H10C 109.9 . . ?
C105 C106 H10D 109.9 . . ?
C105 C106 C107 109.0(6) . . ?
H10C C106 H10D 108.3 . . ?
C107 C106 H10C 109.9 . . ?
C107 C106 H10D 109.9 . . ?
C107 O107 C129 115.9(6) . . ?
C106 C107 H107 110.8 . . ?
O107 C107 C106 110.6(6) . . ?
O107 C107 H107 110.8 . . ?
O107 C107 C108 101.9(6) . . ?
C108 C107 C106 111.7(7) . . ?
C108 C107 H107 110.8 . . ?
C103 C108 Fe1 68.2(4) . . ?
C103 C108 C107 121.5(6) . . ?
C103 C108 C109 108.6(7) . . ?
C107 C108 Fe1 130.7(5) . . ?
C109 C108 Fe1 73.1(4) . . ?
C109 C108 C107 129.3(7) . . ?
C101 C109 Fe1 77.8(4) . . ?
C108 C109 Fe1 67.5(4) . . ?
C108 C109 C101 107.2(6) . . ?
C108 C109 C110 128.8(7) . . ?
C110 C109 Fe1 133.2(5) . . ?
C110 C109 C101 121.8(6) . . ?
C111 C110 C109 122.5(8) . . ?
C111 C110 C115 118.5(8) . . ?
C115 C110 C109 118.9(8) . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.0(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.3(10) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 120.3 . . ?
C112 C113 C114 119.4(8) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.1(9) . . ?
C115 C114 H114 119.9 . . ?
C110 C115 C114 120.7(10) . . ?
C110 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C117 C116 C102 123.2(7) . . ?
C117 C116 C121 117.9(8) . . ?
C121 C116 C102 118.8(7) . . ?
C116 C117 H117 120.1 . . ?
C118 C117 C116 119.8(9) . . ?
C118 C117 H117 120.1 . . ?
C117 C118 H118 119.1 . . ?
C117 C118 C119 121.8(10) . . ?
C119 C118 H118 119.1 . . ?
C118 C119 H119 120.5 . . ?
C120 C119 C118 118.9(10) . . ?
C120 C119 H119 120.5 . . ?
C119 C120 H120 119.9 . . ?
C119 C120 C121 120.3(9) . . ?
C121 C120 H120 119.9 . . ?
C116 C121 H121 119.4 . . ?
C120 C121 C116 121.3(9) . . ?
C120 C121 H121 119.4 . . ?
O104 C122 H12A 109.3 . . ?
O104 C122 H12B 109.3 . . ?
O104 C122 C123 111.6(7) . . ?
H12A C122 H12B 108.0 . . ?
C123 C122 H12A 109.3 . . ?
C123 C122 H12B 109.3 . . ?
C124 C123 C122 124.6(8) . . ?
C124 C123 C128 118.3(9) . . ?
C128 C123 C122 117.2(9) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 C123 120.7(9) . . ?
C125 C124 H124 119.7 . . ?
C124 C125 H125 119.3 . . ?
C126 C125 C124 121.4(11) . . ?
C126 C125 H125 119.3 . . ?
C125 C126 H126 121.1 . . ?
C125 C126 C127 117.9(10) . . ?
C127 C126 H126 121.1 . . ?
C126 C127 H127 119.5 . . ?
C128 C127 C126 120.9(10) . . ?
C128 C127 H127 119.5 . . ?
C123 C128 H128 119.7 . . ?
C127 C128 C123 120.6(11) . . ?
C127 C128 H128 119.7 . . ?
O107 C129 H12C 110.9 . . ?
O107 C129 H12D 110.9 . . ?
O107 C129 C130 104.4(7) . . ?
H12C C129 H12D 108.9 . . ?
C130 C129 H12C 110.9 . . ?
C130 C129 H12D 110.9 . . ?
C131 C130 C129 119.9(9) . . ?
C131 C130 C135 118.5(9) . . ?
C135 C130 C129 121.2(9) . . ?
C130 C131 H131 119.5 . . ?
C132 C131 C130 121.1(9) . . ?
C132 C131 H131 119.5 . . ?
C131 C132 H132 119.9 . . ?
C131 C132 C133 120.2(10) . . ?
C133 C132 H132 119.9 . . ?
C132 C133 H133 120.2 . . ?
C134 C133 C132 119.6(10) . . ?
C134 C133 H133 120.2 . . ?
C133 C134 H134 119.9 . . ?
C133 C134 C135 120.1(10) . . ?
C135 C134 H134 119.9 . . ?
C130 C135 C134 120.4(9) . . ?
C130 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
O136 C136 Fe1 178.4(10) . . ?
O137 C137 Fe1 176.0(10) . . ?
C139 O138 P1 118.2(5) . . ?
C140 C139 O138 116.7(7) . . ?
C148 C139 O138 119.1(8) . . ?
C148 C139 C140 124.2(7) . . ?
C139 C140 H140 120.9 . . ?
C141 C140 C139 118.3(8) . . ?
C141 C140 H140 120.9 . . ?
C140 C141 H141 119.4 . . ?
C140 C141 C142 121.1(8) . . ?
C142 C141 H141 119.4 . . ?
C143 C142 C141 120.8(8) . . ?
C147 C142 C141 119.5(7) . . ?
C147 C142 C143 119.7(8) . . ?
C142 C143 H143 119.7 . . ?
C144 C143 C142 120.5(9) . . ?
C144 C143 H143 119.7 . . ?
C143 C144 H144 119.9 . . ?
C143 C144 C145 120.2(8) . . ?
C145 C144 H144 119.9 . . ?
C144 C145 H145 119.7 . . ?
C146 C145 C144 120.7(9) . . ?
C146 C145 H145 119.7 . . ?
C145 C146 H146 119.9 . . ?
C145 C146 C147 120.1(9) . . ?
C147 C146 H146 119.9 . . ?
C142 C147 C146 118.8(7) . . ?
C142 C147 C148 119.8(7) . . ?
C146 C147 C148 121.3(7) . . ?
C139 C148 C147 116.7(7) . . ?
C139 C148 C149 120.2(7) . . ?
C147 C148 C149 122.9(7) . . ?
C150 C149 C148 122.7(7) . . ?
C158 C149 C148 119.5(7) . . ?
C158 C149 C150 117.7(7) . . ?
C151 C150 C149 122.7(7) . . ?
C151 C150 C155 118.1(7) . . ?
C155 C150 C149 119.1(7) . . ?
C150 C151 H151 119.3 . . ?
C152 C151 C150 121.4(9) . . ?
C152 C151 H151 119.3 . . ?
C151 C152 H152 119.7 . . ?
C151 C152 C153 120.6(9) . . ?
C153 C152 H152 119.7 . . ?
C152 C153 H153 120.5 . . ?
C154 C153 C152 119.0(8) . . ?
C154 C153 H153 120.5 . . ?
C153 C154 H154 118.9 . . ?
C153 C154 C155 122.3(9) . . ?
C155 C154 H154 118.9 . . ?
C154 C155 C150 118.6(8) . . ?
C156 C155 C150 118.8(8) . . ?
C156 C155 C154 122.5(8) . . ?
C155 C156 H156 119.1 . . ?
C157 C156 C155 121.9(9) . . ?
C157 C156 H156 119.1 . . ?
C156 C157 H157 120.5 . . ?
C156 C157 C158 119.1(8) . . ?
C158 C157 H157 120.5 . . ?
C149 C158 C157 123.2(7) . . ?
C149 C158 O159 118.6(7) . . ?
O159 C158 C157 118.1(7) . . ?
C158 O159 P1 119.1(5) . . ?
N1 C160 H16A 109.5 . . ?
N1 C160 H16B 109.5 . . ?
N1 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N1 C161 H16D 109.5 . . ?
N1 C161 H16E 109.5 . . ?
N1 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
P2 Fe2 C201 102.24(19) . . ?
P2 Fe2 C202 135.7(2) . . ?
P2 Fe2 C209 93.5(2) . . ?
C202 Fe2 C201 37.9(3) . . ?
C203 Fe2 P2 160.4(2) . . ?
C203 Fe2 C201 63.8(3) . . ?
C203 Fe2 C202 38.8(3) . . ?
C203 Fe2 C208 40.3(3) . . ?
C203 Fe2 C209 67.0(3) . . ?
C208 Fe2 P2 122.2(2) . . ?
C208 Fe2 C201 63.3(3) . . ?
C208 Fe2 C202 65.7(3) . . ?
C208 Fe2 C209 39.8(3) . . ?
C209 Fe2 C201 37.3(3) . . ?
C209 Fe2 C202 65.4(3) . . ?
C236 Fe2 P2 88.5(3) . . ?
C236 Fe2 C201 105.3(3) . . ?
C236 Fe2 C202 87.1(3) . . ?
C236 Fe2 C203 108.0(3) . . ?
C236 Fe2 C208 148.2(3) . . ?
C236 Fe2 C209 142.0(3) . . ?
C236 Fe2 C237 93.9(4) . . ?
C237 Fe2 P2 88.3(3) . . ?
C237 Fe2 C201 158.2(4) . . ?
C237 Fe2 C202 136.0(3) . . ?
C237 Fe2 C203 100.8(3) . . ?
C237 Fe2 C208 94.9(4) . . ?
C237 Fe2 C209 124.1(4) . . ?
N2 P2 Fe2 121.8(3) . . ?
N2 P2 O238 109.3(3) . . ?
N2 P2 O259 98.6(3) . . ?
O238 P2 Fe2 105.2(2) . . ?
O259 P2 Fe2 119.4(2) . . ?
O259 P2 O238 100.6(3) . . ?
C260 N2 P2 125.5(6) . . ?
C261 N2 P2 119.7(5) . . ?
C261 N2 C260 113.7(7) . . ?
O201 C201 Fe2 132.6(6) . . ?
O201 C201 C202 125.1(8) . . ?
O201 C201 C209 128.0(7) . . ?
C202 C201 Fe2 65.4(4) . . ?
C209 C201 Fe2 64.9(4) . . ?
C209 C201 C202 106.8(6) . . ?
C201 C202 Fe2 76.7(4) . . ?
C203 C202 Fe2 66.0(4) . . ?
C203 C202 C201 107.8(7) . . ?
C203 C202 C216 126.7(7) . . ?
C216 C202 Fe2 134.0(6) . . ?
C216 C202 C201 123.9(7) . . ?
C202 C203 Fe2 75.1(4) . . ?
C202 C203 C204 127.4(7) . . ?
C202 C203 C208 109.1(6) . . ?
C204 C203 Fe2 125.7(5) . . ?
C208 C203 Fe2 71.1(4) . . ?
C208 C203 C204 123.1(7) . . ?
C222 O204 C204 114.3(6) . . ?
C203 C204 H204 109.2 . . ?
O204 C204 C203 106.8(6) . . ?
O204 C204 H204 109.2 . . ?
O204 C204 C205 111.9(6) . . ?
C205 C204 C203 110.3(7) . . ?
C205 C204 H204 109.2 . . ?
C204 C205 H20A 109.3 . . ?
C204 C205 H20B 109.3 . . ?
C204 C205 C206 111.7(7) . . ?
H20A C205 H20B 107.9 . . ?
C206 C205 H20A 109.3 . . ?
C206 C205 H20B 109.3 . . ?
C205 C206 H20C 109.4 . . ?
C205 C206 H20D 109.4 . . ?
C205 C206 C207 111.4(6) . . ?
H20C C206 H20D 108.0 . . ?
C207 C206 H20C 109.4 . . ?
C207 C206 H20D 109.4 . . ?
C229 O207 C207 113.8(6) . . ?
C206 C207 H207 110.2 . . ?
O207 C207 C206 110.2(7) . . ?
O207 C207 H207 110.2 . . ?
O207 C207 C208 104.9(6) . . ?
C208 C207 C206 111.0(7) . . ?
C208 C207 H207 110.2 . . ?
C203 C208 Fe2 68.6(4) . . ?
C203 C208 C207 121.6(6) . . ?
C203 C208 C209 108.0(7) . . ?
C207 C208 Fe2 128.2(5) . . ?
C209 C208 Fe2 72.6(4) . . ?
C209 C208 C207 130.1(7) . . ?
C201 C209 Fe2 77.7(5) . . ?
C201 C209 C208 107.3(7) . . ?
C201 C209 C210 123.2(7) . . ?
C208 C209 Fe2 67.6(4) . . ?
C208 C209 C210 128.7(8) . . ?
C210 C209 Fe2 128.4(5) . . ?
C211 C210 C209 118.6(8) . . ?
C215 C210 C209 123.5(8) . . ?
C215 C210 C211 117.8(8) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 C210 119.6(9) . . ?
C212 C211 H211 120.2 . . ?
C211 C212 H212 118.8 . . ?
C213 C212 C211 122.4(9) . . ?
C213 C212 H212 118.8 . . ?
C212 C213 H213 120.4 . . ?
C212 C213 C214 119.3(9) . . ?
C214 C213 H213 120.4 . . ?
C213 C214 H214 120.2 . . ?
C213 C214 C215 119.6(11) . . ?
C215 C214 H214 120.2 . . ?
C210 C215 C214 121.3(9) . . ?
C210 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C217 C216 C202 119.0(8) . . ?
C221 C216 C202 123.2(7) . . ?
C221 C216 C217 117.6(8) . . ?
C216 C217 H217 119.3 . . ?
C218 C217 C216 121.4(9) . . ?
C218 C217 H217 119.3 . . ?
C217 C218 H218 120.0 . . ?
C217 C218 C219 119.9(9) . . ?
C219 C218 H218 120.0 . . ?
C218 C219 H219 119.9 . . ?
C220 C219 C218 120.2(9) . . ?
C220 C219 H219 119.9 . . ?
C219 C220 H220 119.7 . . ?
C219 C220 C221 120.6(9) . . ?
C221 C220 H220 119.7 . . ?
C216 C221 C220 120.2(8) . . ?
C216 C221 H221 119.9 . . ?
C220 C221 H221 119.9 . . ?
O204 C222 H22A 109.8 . . ?
O204 C222 H22B 109.8 . . ?
O204 C222 C223 109.3(7) . . ?
H22A C222 H22B 108.3 . . ?
C223 C222 H22A 109.8 . . ?
C223 C222 H22B 109.8 . . ?
C224 C223 C222 122.3(8) . . ?
C224 C223 C228 118.6(10) . . ?
C228 C223 C222 119.0(9) . . ?
C223 C224 H224 118.9 . . ?
C223 C224 C225 122.2(9) . . ?
C225 C224 H224 118.9 . . ?
C224 C225 H225 120.4 . . ?
C226 C225 C224 119.3(12) . . ?
C226 C225 H225 120.4 . . ?
C225 C226 H226 120.3 . . ?
C227 C226 C225 119.3(12) . . ?
C227 C226 H226 120.3 . . ?
C226 C227 H227 119.1 . . ?
C226 C227 C228 121.7(11) . . ?
C228 C227 H227 119.1 . . ?
C223 C228 H228 120.6 . . ?
C227 C228 C223 118.8(12) . . ?
C227 C228 H228 120.6 . . ?
O207 C229 H22C 110.0 . . ?
O207 C229 H22D 110.0 . . ?
O207 C229 C230 108.2(7) . . ?
H22C C229 H22D 108.4 . . ?
C230 C229 H22C 110.0 . . ?
C230 C229 H22D 110.0 . . ?
C231 C230 C229 119.4(8) . . ?
C235 C230 C229 121.4(8) . . ?
C235 C230 C231 119.2(9) . . ?
C230 C231 H231 119.8 . . ?
C232 C231 C230 120.4(9) . . ?
C232 C231 H231 119.8 . . ?
C231 C232 H232 119.5 . . ?
C231 C232 C233 121.0(9) . . ?
C233 C232 H232 119.5 . . ?
C232 C233 H233 120.8 . . ?
C234 C233 C232 118.5(9) . . ?
C234 C233 H233 120.8 . . ?
C233 C234 H234 119.8 . . ?
C233 C234 C235 120.5(9) . . ?
C235 C234 H234 119.8 . . ?
C230 C235 C234 120.4(9) . . ?
C230 C235 H235 119.8 . . ?
C234 C235 H235 119.8 . . ?
O236 C236 Fe2 179.9(9) . . ?
O237 C237 Fe2 177.5(8) . . ?
C239 O238 P2 117.7(5) . . ?
O238 C239 C240 118.8(7) . . ?
C248 C239 O238 118.9(7) . . ?
C248 C239 C240 122.3(7) . . ?
C239 C240 H240 120.1 . . ?
C241 C240 C239 119.9(8) . . ?
C241 C240 H240 120.1 . . ?
C240 C241 H241 119.6 . . ?
C240 C241 C242 120.8(9) . . ?
C242 C241 H241 119.6 . . ?
C241 C242 C247 119.3(8) . . ?
C243 C242 C241 120.6(9) . . ?
C243 C242 C247 120.0(9) . . ?
C242 C243 H243 119.7 . . ?
C244 C243 C242 120.5(10) . . ?
C244 C243 H243 119.7 . . ?
C243 C244 H244 119.6 . . ?
C243 C244 C245 120.8(9) . . ?
C245 C244 H244 119.6 . . ?
C244 C245 H245 120.1 . . ?
C246 C245 C244 119.7(9) . . ?
C246 C245 H245 120.1 . . ?
C245 C246 H246 119.1 . . ?
C245 C246 C247 121.8(9) . . ?
C247 C246 H246 119.1 . . ?
C242 C247 C248 119.2(7) . . ?
C246 C247 C242 117.0(7) . . ?
C246 C247 C248 123.8(8) . . ?
C239 C248 C247 118.4(7) . . ?
C239 C248 C249 119.7(7) . . ?
C247 C248 C249 121.6(7) . . ?
C250 C249 C248 123.5(7) . . ?
C258 C249 C248 119.2(7) . . ?
C258 C249 C250 117.3(8) . . ?
C251 C250 C249 121.7(8) . . ?
C255 C250 C249 120.4(7) . . ?
C255 C250 C251 117.9(7) . . ?
C250 C251 H251 119.6 . . ?
C252 C251 C250 120.8(9) . . ?
C252 C251 H251 119.6 . . ?
C251 C252 H252 119.6 . . ?
C251 C252 C253 120.8(8) . . ?
C253 C252 H252 119.6 . . ?
C252 C253 H253 120.3 . . ?
C254 C253 C252 119.4(8) . . ?
C254 C253 H253 120.3 . . ?
C253 C254 H254 119.4 . . ?
C253 C254 C255 121.1(9) . . ?
C255 C254 H254 119.4 . . ?
C250 C255 C254 119.9(8) . . ?
C250 C255 C256 118.7(8) . . ?
C254 C255 C256 121.4(9) . . ?
C255 C256 H256 119.8 . . ?
C257 C256 C255 120.5(8) . . ?
C257 C256 H256 119.8 . . ?
C256 C257 H257 120.1 . . ?
C256 C257 C258 119.8(8) . . ?
C258 C257 H257 120.1 . . ?
C249 C258 C257 122.9(8) . . ?
C249 C258 O259 119.7(7) . . ?
C257 C258 O259 117.4(7) . . ?
C258 O259 P2 120.0(5) . . ?
N2 C260 H26A 109.5 . . ?
N2 C260 H26B 109.5 . . ?
N2 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
N2 C261 H26D 109.5 . . ?
N2 C261 H26E 109.5 . . ?
N2 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 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
Fe1 P1 N1 C160 160.7(7) . . . . ?
Fe1 P1 N1 C161 -36.5(8) . . . . ?
Fe1 P1 O138 C139 66.9(6) . . . . ?
Fe1 P1 O159 C158 -171.2(5) . . . . ?
Fe1 C101 C102 C103 59.4(5) . . . . ?
Fe1 C101 C102 C116 -134.7(8) . . . . ?
Fe1 C101 C109 C108 -61.5(5) . . . . ?
Fe1 C101 C109 C110 133.7(8) . . . . ?
Fe1 C102 C103 C104 -125.3(8) . . . . ?
Fe1 C102 C103 C108 63.6(5) . . . . ?
Fe1 C102 C116 C117 49.7(11) . . . . ?
Fe1 C102 C116 C121 -134.9(7) . . . . ?
Fe1 C103 C104 O104 -16.9(9) . . . . ?
Fe1 C103 C104 C105 107.0(7) . . . . ?
Fe1 C103 C108 C107 -125.3(6) . . . . ?
Fe1 C103 C108 C109 62.2(5) . . . . ?
Fe1 C108 C109 C101 68.5(5) . . . . ?
Fe1 C108 C109 C110 -128.2(8) . . . . ?
Fe1 C109 C110 C111 -111.4(9) . . . . ?
Fe1 C109 C110 C115 72.5(10) . . . . ?
P1 O138 C139 C140 -105.2(8) . . . . ?
P1 O138 C139 C148 75.2(8) . . . . ?
N1 P1 O138 C139 -158.2(6) . . . . ?
N1 P1 O159 C158 56.5(6) . . . . ?
O101 C101 C102 Fe1 127.0(8) . . . . ?
O101 C101 C102 C103 -173.6(8) . . . . ?
O101 C101 C102 C116 -7.7(13) . . . . ?
O101 C101 C109 Fe1 -127.0(8) . . . . ?
O101 C101 C109 C108 171.5(8) . . . . ?
O101 C101 C109 C110 6.7(13) . . . . ?
C101 C102 C103 Fe1 -67.3(5) . . . . ?
C101 C102 C103 C104 167.4(7) . . . . ?
C101 C102 C103 C108 -3.7(8) . . . . ?
C101 C102 C116 C117 156.1(8) . . . . ?
C101 C102 C116 C121 -28.5(12) . . . . ?
C101 C109 C110 C111 144.5(8) . . . . ?
C101 C109 C110 C115 -31.6(11) . . . . ?
C102 C101 C109 Fe1 50.3(5) . . . . ?
C102 C101 C109 C108 -11.2(8) . . . . ?
C102 C101 C109 C110 -176.0(7) . . . . ?
C102 C103 C104 O104 83.2(9) . . . . ?
C102 C103 C104 C105 -152.9(8) . . . . ?
C102 C103 C108 Fe1 -65.8(5) . . . . ?
C102 C103 C108 C107 168.9(6) . . . . ?
C102 C103 C108 C109 -3.6(8) . . . . ?
C102 C116 C117 C118 176.9(9) . . . . ?
C102 C116 C121 C120 -175.5(8) . . . . ?
C103 C102 C116 C117 -40.6(13) . . . . ?
C103 C102 C116 C121 134.8(8) . . . . ?
C103 C104 C105 C106 -48.8(8) . . . . ?
C103 C108 C109 Fe1 -59.2(5) . . . . ?
C103 C108 C109 C101 9.3(8) . . . . ?
C103 C108 C109 C110 172.7(7) . . . . ?
O104 C104 C105 C106 73.3(8) . . . . ?
O104 C122 C123 C124 -28.4(14) . . . . ?
O104 C122 C123 C128 152.1(9) . . . . ?
C104 C103 C108 Fe1 122.4(7) . . . . ?
C104 C103 C108 C107 -2.9(11) . . . . ?
C104 C103 C108 C109 -175.4(6) . . . . ?
C104 O104 C122 C123 166.2(7) . . . . ?
C104 C105 C106 C107 66.8(9) . . . . ?
C105 C106 C107 O107 64.2(9) . . . . ?
C105 C106 C107 C108 -48.6(9) . . . . ?
C106 C107 C108 Fe1 -68.2(9) . . . . ?
C106 C107 C108 C103 19.1(10) . . . . ?
C106 C107 C108 C109 -170.1(7) . . . . ?
O107 C107 C108 Fe1 173.7(5) . . . . ?
O107 C107 C108 C103 -99.0(7) . . . . ?
O107 C107 C108 C109 71.7(9) . . . . ?
O107 C129 C130 C131 81.4(11) . . . . ?
O107 C129 C130 C135 -90.7(11) . . . . ?
C107 O107 C129 C130 176.5(7) . . . . ?
C107 C108 C109 Fe1 129.1(8) . . . . ?
C107 C108 C109 C101 -162.4(7) . . . . ?
C107 C108 C109 C110 1.0(13) . . . . ?
C108 C103 C104 O104 -106.8(8) . . . . ?
C108 C103 C104 C105 17.1(10) . . . . ?
C108 C109 C110 C111 -16.7(13) . . . . ?
C108 C109 C110 C115 167.2(7) . . . . ?
C109 C101 C102 Fe1 -50.2(5) . . . . ?
C109 C101 C102 C103 9.2(8) . . . . ?
C109 C101 C102 C116 175.1(7) . . . . ?
C109 C110 C111 C112 -175.3(8) . . . . ?
C109 C110 C115 C114 175.3(8) . . . . ?
C110 C111 C112 C113 0.5(15) . . . . ?
C111 C110 C115 C114 -1.0(13) . . . . ?
C111 C112 C113 C114 -1.6(15) . . . . ?
C112 C113 C114 C115 1.5(15) . . . . ?
C113 C114 C115 C110 -0.2(14) . . . . ?
C115 C110 C111 C112 0.8(13) . . . . ?
C116 C102 C103 Fe1 127.4(8) . . . . ?
C116 C102 C103 C104 2.1(13) . . . . ?
C116 C102 C103 C108 -168.9(7) . . . . ?
C116 C117 C118 C119 -1.8(17) . . . . ?
C117 C116 C121 C120 0.2(13) . . . . ?
C117 C118 C119 C120 0.3(18) . . . . ?
C118 C119 C120 C121 1.4(17) . . . . ?
C119 C120 C121 C116 -1.7(15) . . . . ?
C121 C116 C117 C118 1.5(14) . . . . ?
C122 O104 C104 C103 -169.5(7) . . . . ?
C122 O104 C104 C105 67.8(8) . . . . ?
C122 C123 C124 C125 -175.8(12) . . . . ?
C122 C123 C128 C127 173.8(12) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C124 C123 C128 C127 -5.7(18) . . . . ?
C124 C125 C126 C127 -3(2) . . . . ?
C125 C126 C127 C128 1(2) . . . . ?
C126 C127 C128 C123 3(2) . . . . ?
C128 C123 C124 C125 3.7(19) . . . . ?
C129 O107 C107 C106 71.3(9) . . . . ?
C129 O107 C107 C108 -169.8(6) . . . . ?
C129 C130 C131 C132 -171.3(10) . . . . ?
C129 C130 C135 C134 173.1(10) . . . . ?
C130 C131 C132 C133 -0.7(18) . . . . ?
C131 C130 C135 C134 0.8(17) . . . . ?
C131 C132 C133 C134 -1.5(19) . . . . ?
C132 C133 C134 C135 3(2) . . . . ?
C133 C134 C135 C130 -3(2) . . . . ?
C135 C130 C131 C132 1.0(16) . . . . ?
O138 P1 N1 C160 27.2(9) . . . . ?
O138 P1 N1 C161 -170.1(7) . . . . ?
O138 P1 O159 C158 -46.4(6) . . . . ?
O138 C139 C140 C141 177.7(7) . . . . ?
O138 C139 C148 C147 -174.2(6) . . . . ?
O138 C139 C148 C149 1.2(11) . . . . ?
C139 C140 C141 C142 -2.7(12) . . . . ?
C139 C148 C149 C150 124.4(8) . . . . ?
C139 C148 C149 C158 -53.0(10) . . . . ?
C140 C139 C148 C147 6.1(12) . . . . ?
C140 C139 C148 C149 -178.4(7) . . . . ?
C140 C141 C142 C143 -175.4(8) . . . . ?
C140 C141 C142 C147 4.3(12) . . . . ?
C141 C142 C143 C144 178.2(8) . . . . ?
C141 C142 C147 C146 -177.8(7) . . . . ?
C141 C142 C147 C148 -0.7(11) . . . . ?
C142 C143 C144 C145 0.3(13) . . . . ?
C142 C147 C148 C139 -4.3(11) . . . . ?
C142 C147 C148 C149 -179.6(7) . . . . ?
C143 C142 C147 C146 1.8(11) . . . . ?
C143 C142 C147 C148 179.0(7) . . . . ?
C143 C144 C145 C146 0.5(13) . . . . ?
C144 C145 C146 C147 -0.1(13) . . . . ?
C145 C146 C147 C142 -1.1(12) . . . . ?
C145 C146 C147 C148 -178.2(7) . . . . ?
C146 C147 C148 C139 172.8(7) . . . . ?
C146 C147 C148 C149 -2.5(11) . . . . ?
C147 C142 C143 C144 -1.4(12) . . . . ?
C147 C148 C149 C150 -60.4(10) . . . . ?
C147 C148 C149 C158 122.2(8) . . . . ?
C148 C139 C140 C141 -2.7(13) . . . . ?
C148 C149 C150 C151 -5.8(11) . . . . ?
C148 C149 C150 C155 177.7(7) . . . . ?
C148 C149 C158 C157 -176.5(7) . . . . ?
C148 C149 C158 O159 0.8(10) . . . . ?
C149 C150 C151 C152 -177.0(7) . . . . ?
C149 C150 C155 C154 178.3(7) . . . . ?
C149 C150 C155 C156 1.4(11) . . . . ?
C149 C158 O159 P1 75.6(8) . . . . ?
C150 C149 C158 C157 5.9(11) . . . . ?
C150 C149 C158 O159 -176.7(6) . . . . ?
C150 C151 C152 C153 -1.5(12) . . . . ?
C150 C155 C156 C157 1.4(13) . . . . ?
C151 C150 C155 C154 1.6(11) . . . . ?
C151 C150 C155 C156 -175.3(7) . . . . ?
C151 C152 C153 C154 2.3(13) . . . . ?
C152 C153 C154 C155 -1.1(14) . . . . ?
C153 C154 C155 C150 -0.8(13) . . . . ?
C153 C154 C155 C156 176.0(9) . . . . ?
C154 C155 C156 C157 -175.4(9) . . . . ?
C155 C150 C151 C152 -0.5(11) . . . . ?
C155 C156 C157 C158 -0.6(13) . . . . ?
C156 C157 C158 C149 -3.3(12) . . . . ?
C156 C157 C158 O159 179.4(7) . . . . ?
C157 C158 O159 P1 -107.0(7) . . . . ?
C158 C149 C150 C151 171.6(7) . . . . ?
C158 C149 C150 C155 -4.9(10) . . . . ?
O159 P1 N1 C160 -77.1(9) . . . . ?
O159 P1 N1 C161 85.6(7) . . . . ?
O159 P1 O138 C139 -46.5(6) . . . . ?
Fe2 P2 N2 C260 158.0(7) . . . . ?
Fe2 P2 N2 C261 -35.1(8) . . . . ?
Fe2 P2 O238 C239 -171.1(5) . . . . ?
Fe2 P2 O259 C258 68.4(6) . . . . ?
Fe2 C201 C202 C203 59.1(5) . . . . ?
Fe2 C201 C202 C216 -134.5(8) . . . . ?
Fe2 C201 C209 C208 -61.6(5) . . . . ?
Fe2 C201 C209 C210 128.1(8) . . . . ?
Fe2 C202 C203 C204 -123.8(8) . . . . ?
Fe2 C202 C203 C208 63.5(5) . . . . ?
Fe2 C202 C216 C217 -138.8(8) . . . . ?
Fe2 C202 C216 C221 45.8(12) . . . . ?
Fe2 C203 C204 O204 -15.1(9) . . . . ?
Fe2 C203 C204 C205 106.8(7) . . . . ?
Fe2 C203 C208 C207 -122.6(6) . . . . ?
Fe2 C203 C208 C209 62.3(5) . . . . ?
Fe2 C208 C209 C201 68.3(5) . . . . ?
Fe2 C208 C209 C210 -122.0(8) . . . . ?
Fe2 C209 C210 C211 74.9(9) . . . . ?
Fe2 C209 C210 C215 -108.0(9) . . . . ?
P2 O238 C239 C240 -102.5(7) . . . . ?
P2 O238 C239 C248 78.0(8) . . . . ?
N2 P2 O238 C239 56.6(6) . . . . ?
N2 P2 O259 C258 -157.4(6) . . . . ?
O201 C201 C202 Fe2 126.0(8) . . . . ?
O201 C201 C202 C203 -175.0(8) . . . . ?
O201 C201 C202 C216 -8.6(13) . . . . ?
O201 C201 C209 Fe2 -125.6(9) . . . . ?
O201 C201 C209 C208 172.8(8) . . . . ?
O201 C201 C209 C210 2.5(13) . . . . ?
C201 C202 C203 Fe2 -66.0(5) . . . . ?
C201 C202 C203 C204 170.2(7) . . . . ?
C201 C202 C203 C208 -2.5(8) . . . . ?
C201 C202 C216 C217 -33.4(13) . . . . ?
C201 C202 C216 C221 151.2(8) . . . . ?
C201 C209 C210 C211 -26.2(11) . . . . ?
C201 C209 C210 C215 150.8(8) . . . . ?
C202 C201 C209 Fe2 51.5(5) . . . . ?
C202 C201 C209 C208 -10.0(8) . . . . ?
C202 C201 C209 C210 179.6(7) . . . . ?
C202 C203 C204 O204 83.6(9) . . . . ?
C202 C203 C204 C205 -154.5(8) . . . . ?
C202 C203 C208 Fe2 -66.1(5) . . . . ?
C202 C203 C208 C207 171.4(6) . . . . ?
C202 C203 C208 C209 -3.8(8) . . . . ?
C202 C216 C217 C218 -176.7(10) . . . . ?
C202 C216 C221 C220 178.1(8) . . . . ?
C203 C202 C216 C217 130.3(9) . . . . ?
C203 C202 C216 C221 -45.1(13) . . . . ?
C203 C204 C205 C206 -47.9(8) . . . . ?
C203 C208 C209 Fe2 -59.7(5) . . . . ?
C203 C208 C209 C201 8.6(8) . . . . ?
C203 C208 C209 C210 178.3(7) . . . . ?
O204 C204 C205 C206 70.9(8) . . . . ?
O204 C222 C223 C224 -3.9(13) . . . . ?
O204 C222 C223 C228 175.7(9) . . . . ?
C204 C203 C208 Fe2 120.9(7) . . . . ?
C204 C203 C208 C207 -1.7(11) . . . . ?
C204 C203 C208 C209 -176.8(6) . . . . ?
C204 O204 C222 C223 172.1(7) . . . . ?
C204 C205 C206 C207 65.8(9) . . . . ?
C205 C206 C207 O207 68.8(9) . . . . ?
C205 C206 C207 C208 -47.0(9) . . . . ?
C206 C207 C208 Fe2 -70.0(8) . . . . ?
C206 C207 C208 C203 16.4(9) . . . . ?
C206 C207 C208 C209 -169.6(7) . . . . ?
O207 C207 C208 Fe2 170.9(5) . . . . ?
O207 C207 C208 C203 -102.6(7) . . . . ?
O207 C207 C208 C209 71.3(9) . . . . ?
O207 C229 C230 C231 87.4(10) . . . . ?
O207 C229 C230 C235 -91.6(10) . . . . ?
C207 O207 C229 C230 -173.9(7) . . . . ?
C207 C208 C209 Fe2 125.7(8) . . . . ?
C207 C208 C209 C201 -166.0(7) . . . . ?
C207 C208 C209 C210 3.7(13) . . . . ?
C208 C203 C204 O204 -104.7(8) . . . . ?
C208 C203 C204 C205 17.2(10) . . . . ?
C208 C209 C210 C211 165.6(7) . . . . ?
C208 C209 C210 C215 -17.4(12) . . . . ?
C209 C201 C202 Fe2 -51.3(5) . . . . ?
C209 C201 C202 C203 7.8(9) . . . . ?
C209 C201 C202 C216 174.2(7) . . . . ?
C209 C210 C211 C212 179.2(7) . . . . ?
C209 C210 C215 C214 -178.9(8) . . . . ?
C210 C211 C212 C213 -1.0(14) . . . . ?
C211 C210 C215 C214 -1.8(13) . . . . ?
C211 C212 C213 C214 -0.4(16) . . . . ?
C212 C213 C214 C215 0.6(16) . . . . ?
C213 C214 C215 C210 0.5(15) . . . . ?
C215 C210 C211 C212 2.0(12) . . . . ?
C216 C202 C203 Fe2 128.1(8) . . . . ?
C216 C202 C203 C204 4.3(13) . . . . ?
C216 C202 C203 C208 -168.4(7) . . . . ?
C216 C217 C218 C219 0.2(18) . . . . ?
C217 C216 C221 C220 2.7(14) . . . . ?
C217 C218 C219 C220 -1.1(19) . . . . ?
C218 C219 C220 C221 2.8(17) . . . . ?
C219 C220 C221 C216 -3.6(15) . . . . ?
C221 C216 C217 C218 -1.1(15) . . . . ?
C222 O204 C204 C203 -167.5(7) . . . . ?
C222 O204 C204 C205 71.7(8) . . . . ?
C222 C223 C224 C225 178.9(10) . . . . ?
C222 C223 C228 C227 -179.9(11) . . . . ?
C223 C224 C225 C226 1.4(19) . . . . ?
C224 C223 C228 C227 -0.2(17) . . . . ?
C224 C225 C226 C227 -1(2) . . . . ?
C225 C226 C227 C228 0(2) . . . . ?
C226 C227 C228 C223 1(2) . . . . ?
C228 C223 C224 C225 -0.8(17) . . . . ?
C229 O207 C207 C206 74.4(8) . . . . ?
C229 O207 C207 C208 -166.1(7) . . . . ?
C229 C230 C231 C232 -177.0(9) . . . . ?
C229 C230 C235 C234 178.3(9) . . . . ?
C230 C231 C232 C233 -1.2(15) . . . . ?
C231 C230 C235 C234 -0.7(14) . . . . ?
C231 C232 C233 C234 -0.8(16) . . . . ?
C232 C233 C234 C235 2.1(16) . . . . ?
C233 C234 C235 C230 -1.4(16) . . . . ?
C235 C230 C231 C232 2.0(14) . . . . ?
O238 P2 N2 C260 -79.1(8) . . . . ?
O238 P2 N2 C261 87.8(7) . . . . ?
O238 P2 O259 C258 -45.9(6) . . . . ?
O238 C239 C240 C241 -179.8(7) . . . . ?
O238 C239 C248 C247 -177.2(6) . . . . ?
O238 C239 C248 C249 -2.4(10) . . . . ?
C239 C240 C241 C242 -1.4(13) . . . . ?
C239 C248 C249 C250 127.3(8) . . . . ?
C239 C248 C249 C258 -53.8(10) . . . . ?
C240 C239 C248 C247 3.3(11) . . . . ?
C240 C239 C248 C249 178.1(7) . . . . ?
C240 C241 C242 C243 -177.8(9) . . . . ?
C240 C241 C242 C247 -0.2(13) . . . . ?
C241 C242 C243 C244 177.0(9) . . . . ?
C241 C242 C247 C246 -174.7(7) . . . . ?
C241 C242 C247 C248 3.3(11) . . . . ?
C242 C243 C244 C245 -2.9(16) . . . . ?
C242 C247 C248 C239 -4.7(11) . . . . ?
C242 C247 C248 C249 -179.4(7) . . . . ?
C243 C242 C247 C246 2.9(11) . . . . ?
C243 C242 C247 C248 -179.1(8) . . . . ?
C243 C244 C245 C246 4.0(15) . . . . ?
C244 C245 C246 C247 -1.5(13) . . . . ?
C245 C246 C247 C242 -1.9(11) . . . . ?
C245 C246 C247 C248 -179.8(7) . . . . ?
C246 C247 C248 C239 173.1(7) . . . . ?
C246 C247 C248 C249 -1.6(11) . . . . ?
C247 C242 C243 C244 -0.6(14) . . . . ?
C247 C248 C249 C250 -58.1(10) . . . . ?
C247 C248 C249 C258 120.8(8) . . . . ?
C248 C239 C240 C241 -0.2(12) . . . . ?
C248 C249 C250 C251 -10.8(11) . . . . ?
C248 C249 C250 C255 172.0(7) . . . . ?
C248 C249 C258 C257 -171.1(7) . . . . ?
C248 C249 C258 O259 5.8(11) . . . . ?
C249 C250 C251 C252 -179.5(7) . . . . ?
C249 C250 C255 C254 -178.8(7) . . . . ?
C249 C250 C255 C256 0.9(11) . . . . ?
C249 C258 O259 P2 71.1(8) . . . . ?
C250 C249 C258 C257 7.9(11) . . . . ?
C250 C249 C258 O259 -175.2(6) . . . . ?
C250 C251 C252 C253 -0.1(12) . . . . ?
C250 C255 C256 C257 4.6(12) . . . . ?
C251 C250 C255 C254 3.9(11) . . . . ?
C251 C250 C255 C256 -176.4(7) . . . . ?
C251 C252 C253 C254 1.0(12) . . . . ?
C252 C253 C254 C255 0.7(12) . . . . ?
C253 C254 C255 C250 -3.2(12) . . . . ?
C253 C254 C255 C256 177.1(8) . . . . ?
C254 C255 C256 C257 -175.7(8) . . . . ?
C255 C250 C251 C252 -2.3(11) . . . . ?
C255 C256 C257 C258 -3.9(12) . . . . ?
C256 C257 C258 C249 -2.6(12) . . . . ?
C256 C257 C258 O259 -179.5(7) . . . . ?
C257 C258 O259 P2 -111.9(7) . . . . ?
C258 C249 C250 C251 170.2(7) . . . . ?
C258 C249 C250 C255 -6.9(10) . . . . ?
O259 P2 N2 C260 25.3(8) . . . . ?
O259 P2 N2 C261 -167.8(7) . . . . ?
O259 P2 O238 C239 -46.4(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
