# 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_ishizu04
_database_code_depnum_ccdc_archive 'CCDC 1506725'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 Fe N2 P2'
_chemical_formula_weight         390.21

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9770(2)
_cell_length_b                   12.9930(2)
_cell_length_c                   16.5390(3)
_cell_angle_alpha                83.5420(10)
_cell_angle_beta                 78.2290(10)
_cell_angle_gamma                67.9250(10)
_cell_volume                     1943.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    16255
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.9

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7617
_exptl_absorpt_process_details   
;
Original Program by Inoue(Mac Science)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mac Science DIP2030 Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8512
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         27.94
_reflns_number_total             8512
_reflns_number_gt                7950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'HKL (Otwinowski, 1997)'
_computing_cell_refinement       'HKL (Otwinowski, 1997)'
_computing_data_reduction        'HKL (Otwinowski, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0822P)²+2.6784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0146(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8512
_refine_ls_number_parameters     450
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.959095(11) 0.735922(9) 0.516669(7) 0.03232(3) Uani 1 1 d . A .
Fe2 Fe 0.519168(13) 0.778135(11) 0.952717(8) 0.03966(4) Uani 1 1 d . C .
P1 P 1.21368(2) 0.823397(16) 0.517271(15) 0.03507(6) Uani 1 1 d . A .
P2 P 1.29445(2) 0.671738(17) 0.443489(15) 0.03771(6) Uani 1 1 d . A .
P3 P 0.18800(3) 0.824129(19) 0.948141(16) 0.04290(7) Uani 1 1 d . . .
P4 P 0.27955(3) 0.676103(18) 1.030127(15) 0.04134(7) Uani 1 1 d . C .
N1 N 1.35273(8) 0.79724(6) 0.56891(6) 0.0520(2) Uani 1 1 d D . .
N2 N 1.40372(9) 0.69820(7) 0.35838(6) 0.0524(3) Uani 1 1 d D . .
N3 N 0.08708(9) 0.78226(8) 0.89829(6) 0.0559(3) Uani 1 1 d D . .
N4 N 0.13845(10) 0.69397(7) 1.11024(6) 0.0571(3) Uani 1 1 d D . .
C1 C 1.06557(9) 0.78863(7) 0.58466(5) 0.0356(2) Uani 1 1 d . . .
C2 C 1.05884(9) 0.68178(7) 0.61698(5) 0.0382(2) Uani 1 1 d . A .
H1 H 1.1408 0.6152 0.6218 0.046 Uiso 1 1 calc R . .
C3 C 0.90831(10) 0.69394(8) 0.64017(6) 0.0461(3) Uani 1 1 d . . .
H2 H 0.8727 0.6366 0.6626 0.055 Uiso 1 1 calc R A .
C4 C 0.82101(10) 0.80555(9) 0.62417(6) 0.0487(3) Uani 1 1 d . A .
H3 H 0.7167 0.8362 0.6341 0.058 Uiso 1 1 calc R . .
C5 C 0.91625(9) 0.86440(8) 0.59059(6) 0.0416(3) Uani 1 1 d . A .
H4 H 0.8858 0.9412 0.5747 0.050 Uiso 1 1 calc R . .
C6 C 1.11658(9) 0.69613(7) 0.41539(5) 0.0374(2) Uani 1 1 d . . .
C7 C 1.05336(10) 0.61099(7) 0.43477(6) 0.0435(3) Uani 1 1 d . A .
H5 H 1.1055 0.5348 0.4469 0.052 Uiso 1 1 calc R . .
C8 C 0.90101(10) 0.65969(8) 0.43273(6) 0.0499(3) Uani 1 1 d . . .
H6 H 0.8337 0.6219 0.4441 0.060 Uiso 1 1 calc R A .
C9 C 0.86601(10) 0.77395(9) 0.41095(6) 0.0504(3) Uani 1 1 d . A .
H7 H 0.7714 0.8260 0.4047 0.060 Uiso 1 1 calc R . .
C10 C 0.99773(10) 0.79765(8) 0.39984(6) 0.0426(3) Uani 1 1 d . A .
H8 H 1.0056 0.8682 0.3848 0.051 Uiso 1 1 calc R . .
C11 C 1.40573(19) 0.88661(14) 0.57130(13) 0.0481(3) Uani 0.50 1 d PD A 1
H48 H 1.3656 0.9461 0.5302 0.058 Uiso 0.50 1 calc PR A 1
H49 H 1.5142 0.8580 0.5561 0.058 Uiso 0.50 1 calc PR A 1
C12 C 1.3621(3) 0.9334(3) 0.65419(17) 0.0944(13) Uani 0.50 1 d PD A 1
H64 H 1.3983 0.9940 0.6535 0.142 Uiso 0.50 1 calc PR A 1
H65 H 1.4043 0.8752 0.6947 0.142 Uiso 0.50 1 calc PR A 1
H66 H 1.2548 0.9621 0.6693 0.142 Uiso 0.50 1 calc PR A 1
C111 C 1.3823(2) 0.89376(15) 0.58722(13) 0.0481(3) Uani 0.50 1 d PD A 2
H50 H 1.3517 0.9530 0.5442 0.058 Uiso 0.50 1 calc PR A 2
H51 H 1.4895 0.8721 0.5839 0.058 Uiso 0.50 1 calc PR A 2
C112 C 1.3061(3) 0.9400(2) 0.67012(14) 0.0780(11) Uani 0.50 1 d PD A 2
H67 H 1.3212 1.0091 0.6751 0.117 Uiso 0.50 1 calc PR A 2
H68 H 1.3464 0.8859 0.7135 0.117 Uiso 0.50 1 calc PR A 2
H69 H 1.2007 0.9551 0.6761 0.117 Uiso 0.50 1 calc PR A 2
C13 C 1.40505(10) 0.69668(8) 0.62205(7) 0.0520(3) Uani 1 1 d D A .
H14 H 1.3663 0.6416 0.6095 0.062 Uiso 1 1 calc R . .
H15 H 1.3646 0.7162 0.6805 0.062 Uiso 1 1 calc R . .
C14 C 1.56697(12) 0.64474(11) 0.61215(12) 0.0793(5) Uani 1 1 d D . .
H16 H 1.6089 0.6319 0.5536 0.119 Uiso 1 1 calc R A .
H17 H 1.5939 0.5737 0.6438 0.119 Uiso 1 1 calc R . .
H18 H 1.6053 0.6942 0.6326 0.119 Uiso 1 1 calc R . .
C15 C 1.36123(12) 0.80009(10) 0.30610(7) 0.0636(4) Uani 1 1 d D B .
H19 H 1.2540 0.8402 0.3215 0.076 Uiso 1 1 calc R . .
H20 H 1.3811 0.7792 0.2479 0.076 Uiso 1 1 calc R . .
C16 C 1.43879(14) 0.87860(10) 0.31163(10) 0.0748(5) Uani 1 1 d D . .
H47 H 1.4285 0.8940 0.3697 0.112 Uiso 1 1 calc R B .
H22 H 1.3949 0.9482 0.2808 0.112 Uiso 1 1 calc R . .
H23 H 1.5432 0.8443 0.2880 0.112 Uiso 1 1 calc R . .
C17 C 1.5586(2) 0.61903(18) 0.34339(14) 0.0568(4) Uani 0.50 1 d PD B 1
H52 H 1.5723 0.5584 0.3865 0.068 Uiso 0.50 1 calc PR B 1
H53 H 1.6252 0.6581 0.3470 0.068 Uiso 0.50 1 calc PR B 1
C18 C 1.5968(3) 0.5709(3) 0.25995(17) 0.1008(10) Uani 0.50 1 d PD B 1
H70 H 1.7014 0.5546 0.2381 0.151 Uiso 0.50 1 calc PR B 1
H71 H 1.5378 0.6244 0.2224 0.151 Uiso 0.50 1 calc PR B 1
H72 H 1.5764 0.5021 0.2647 0.151 Uiso 0.50 1 calc PR B 1
C117 C 1.5629(2) 0.63420(19) 0.35362(14) 0.0568(4) Uani 0.50 1 d PD B 2
H54 H 1.5764 0.5725 0.3958 0.068 Uiso 0.50 1 calc PR B 2
H55 H 1.6101 0.6833 0.3672 0.068 Uiso 0.50 1 calc PR B 2
C118 C 1.6392(4) 0.5870(3) 0.27073(17) 0.1008(10) Uani 0.50 1 d PD B 2
H73 H 1.7395 0.5871 0.2595 0.151 Uiso 0.50 1 calc PR B 2
H74 H 1.5853 0.6325 0.2280 0.151 Uiso 0.50 1 calc PR B 2
H75 H 1.6427 0.5107 0.2705 0.151 Uiso 0.50 1 calc PR B 2
C19 C 0.36597(10) 0.80688(8) 0.88204(6) 0.0465(3) Uani 1 1 d . . .
C20 C 0.49132(11) 0.71027(10) 0.85657(6) 0.0515(3) Uani 1 1 d . . .
H29 H 0.4906 0.6374 0.8563 0.062 Uiso 1 1 calc R . .
C21 C 0.61722(12) 0.74028(12) 0.83174(7) 0.0644(4) Uani 1 1 d . . .
H30 H 0.7145 0.6916 0.8124 0.077 Uiso 1 1 calc R . .
C22 C 0.57111(12) 0.85562(11) 0.84107(7) 0.0721(3) Uani 1 1 d . . .
H31 H 0.6326 0.8982 0.8295 0.087 Uiso 1 1 calc R . .
C23 C 0.41882(12) 0.89698(9) 0.87048(7) 0.0606(3) Uani 1 1 d . . .
H32 H 0.3602 0.9726 0.8810 0.073 Uiso 1 1 calc R . .
C24 C 0.41559(10) 0.72431(8) 1.05639(5) 0.0409(3) Uani 1 1 d . . .
C25 C 0.56934(11) 0.65392(9) 1.04133(6) 0.0497(3) Uani 1 1 d . C .
H33 H 0.6067 0.5762 1.0336 0.060 Uiso 1 1 calc R . .
C26 C 0.65524(11) 0.72018(11) 1.03995(7) 0.0606(4) Uani 1 1 d . . .
H34 H 0.7595 0.6948 1.0301 0.073 Uiso 1 1 calc R C .
C27 C 0.55911(13) 0.82954(10) 1.05560(7) 0.0647(4) Uani 1 1 d . C .
H35 H 0.5876 0.8909 1.0585 0.078 Uiso 1 1 calc R . .
C28 C 0.41306(12) 0.83378(9) 1.06632(6) 0.0521(3) Uani 1 1 d . C .
H36 H 0.3272 0.8982 1.0781 0.063 Uiso 1 1 calc R . .
C29 C -0.05628(11) 0.86571(10) 0.88607(7) 0.0575(4) Uani 1 1 d D . .
H37 H -0.0858 0.9250 0.9260 0.069 Uiso 1 1 calc R . .
H38 H -0.1306 0.8301 0.8981 0.069 Uiso 1 1 calc R . .
C30 C -0.05592(17) 0.91745(12) 0.80020(8) 0.0755(5) Uani 1 1 d D . .
H39 H 0.0211 0.9493 0.7865 0.113 Uiso 1 1 calc R . .
H40 H -0.1516 0.9762 0.7972 0.113 Uiso 1 1 calc R . .
H41 H -0.0370 0.8606 0.7608 0.113 Uiso 1 1 calc R . .
C31 C 0.13751(11) 0.67911(9) 0.85653(8) 0.0582(3) Uani 1 1 d . . .
H42 H 0.2436 0.6398 0.8575 0.070 Uiso 1 1 calc R . .
H43 H 0.1252 0.6958 0.7980 0.070 Uiso 1 1 calc R . .
C32 C 0.05594(14) 0.60385(12) 0.89528(12) 0.0914(6) Uani 1 1 d . . .
H44 H 0.0689 0.5861 0.9530 0.137 Uiso 1 1 calc R . .
H45 H 0.0947 0.5351 0.8650 0.137 Uiso 1 1 calc R . .
H46 H -0.0488 0.6414 0.8930 0.137 Uiso 1 1 calc R . .
C33 C 0.0677(2) 0.80129(15) 1.14930(13) 0.0524(4) Uani 0.50 1 d PD C 1
H56 H 0.1105 0.8551 1.1189 0.063 Uiso 0.50 1 calc PR C 1
H57 H 0.0852 0.7929 1.2069 0.063 Uiso 0.50 1 calc PR C 1
C34 C -0.0908(3) 0.8433(3) 1.14901(16) 0.0810(7) Uani 0.50 1 d PD C 1
H76 H -0.1374 0.9153 1.1751 0.122 Uiso 0.50 1 calc PR C 1
H77 H -0.1331 0.7904 1.1799 0.122 Uiso 0.50 1 calc PR C 1
H78 H -0.1078 0.8521 1.0919 0.122 Uiso 0.50 1 calc PR C 1
C133 C 0.0537(2) 0.78995(16) 1.16161(13) 0.0524(4) Uani 0.50 1 d PD C 2
H58 H 0.0788 0.8541 1.1350 0.063 Uiso 0.50 1 calc PR C 2
H59 H 0.0876 0.7737 1.2155 0.063 Uiso 0.50 1 calc PR C 2
C134 C -0.1073(3) 0.8247(3) 1.17809(16) 0.0810(7) Uani 0.50 1 d PD C 2
H79 H -0.1498 0.8892 1.2132 0.122 Uiso 0.50 1 calc PR C 2
H80 H -0.1353 0.7634 1.2064 0.122 Uiso 0.50 1 calc PR C 2
H81 H -0.1442 0.8446 1.1257 0.122 Uiso 0.50 1 calc PR C 2
C35 C 0.1401(3) 0.59259(17) 1.15868(15) 0.0690(5) Uani 0.50 1 d PD C 1
H60 H 0.1676 0.5315 1.1206 0.083 Uiso 0.50 1 calc PR C 1
H61 H 0.0397 0.6040 1.1894 0.083 Uiso 0.50 1 calc PR C 1
C36 C 0.2421(4) 0.5592(2) 1.21749(16) 0.0906(9) Uani 0.50 1 d PD C 1
H82 H 0.2368 0.4918 1.2488 0.136 Uiso 0.50 1 calc PR C 1
H83 H 0.2154 0.6191 1.2556 0.136 Uiso 0.50 1 calc PR C 1
H84 H 0.3424 0.5445 1.1873 0.136 Uiso 0.50 1 calc PR C 1
C135 C 0.1031(3) 0.59724(17) 1.13995(14) 0.0690(5) Uani 0.50 1 d PD C 2
H62 H 0.1723 0.5345 1.1059 0.083 Uiso 0.50 1 calc PR C 2
H63 H 0.0036 0.6111 1.1292 0.083 Uiso 0.50 1 calc PR C 2
C136 C 0.1055(4) 0.5611(2) 1.22562(15) 0.0906(9) Uani 0.50 1 d PD C 2
H85 H 0.0824 0.4933 1.2361 0.136 Uiso 0.50 1 calc PR C 2
H86 H 0.0323 0.6196 1.2609 0.136 Uiso 0.50 1 calc PR C 2
H87 H 0.2033 0.5459 1.2380 0.136 Uiso 0.50 1 calc PR C 2


_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 C6 2.0131(8) . ?
Fe1 C1 2.0172(10) . ?
Fe1 C10 2.0262(9) . ?
Fe1 C2 2.0304(9) . ?
Fe1 C5 2.0429(10) . ?
Fe1 C7 2.0449(9) . ?
Fe1 C3 2.0642(9) . ?
Fe1 C9 2.0706(11) . ?
Fe1 C4 2.0744(9) . ?
Fe1 C8 2.0768(12) . ?
Fe2 C19 2.0109(11) . ?
Fe2 C24 2.0119(9) . ?
Fe2 C20 2.0158(12) . ?
Fe2 C28 2.0230(10) . ?
Fe2 C23 2.0391(11) . ?
Fe2 C25 2.0404(10) . ?
Fe2 C27 2.0574(14) . ?
Fe2 C21 2.0648(10) . ?
Fe2 C22 2.0677(12) . ?
Fe2 C26 2.0683(12) . ?
P1 N1 1.6833(10) . ?
P1 C1 1.8293(9) . ?
P1 P2 2.2288(3) . ?
P2 N2 1.6838(9) . ?
P2 C6 1.8292(10) . ?
P3 N3 1.6855(12) . ?
P3 C19 1.8337(9) . ?
P3 P4 2.2294(3) . ?
P4 N4 1.6893(9) . ?
P4 C24 1.8341(12) . ?
N1 C11 1.453(2) . ?
N1 C111 1.467(2) . ?
N1 C13 1.4724(13) . ?
N2 C15 1.4663(14) . ?
N2 C117 1.480(2) . ?
N2 C17 1.488(2) . ?
N3 C31 1.4444(15) . ?
N3 C29 1.4715(12) . ?
N4 C135 1.438(3) . ?
N4 C35 1.459(2) . ?
N4 C33 1.462(2) . ?
N4 C133 1.464(2) . ?
C1 C5 1.4345(11) . ?
C1 C2 1.4512(13) . ?
C2 C3 1.4240(13) . ?
C2 H1 0.9500 . ?
C3 C4 1.4106(13) . ?
C3 H2 0.9500 . ?
C4 C5 1.4253(16) . ?
C4 H3 0.9500 . ?
C5 H4 0.9500 . ?
C6 C10 1.4438(11) . ?
C6 C7 1.4446(15) . ?
C7 C8 1.4160(13) . ?
C7 H5 0.9500 . ?
C8 C9 1.4132(15) . ?
C8 H6 0.9500 . ?
C9 C10 1.4313(16) . ?
C9 H7 0.9500 . ?
C10 H8 0.9500 . ?
C11 C12 1.478(4) . ?
C11 H48 0.9900 . ?
C11 H49 0.9900 . ?
C12 H64 0.9800 . ?
C12 H65 0.9800 . ?
C12 H66 0.9800 . ?
C111 C112 1.495(3) . ?
C111 H50 0.9900 . ?
C111 H51 0.9900 . ?
C112 H67 0.9800 . ?
C112 H68 0.9800 . ?
C112 H69 0.9800 . ?
C13 C14 1.4797(14) . ?
C13 H14 0.9900 . ?
C13 H15 0.9900 . ?
C14 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C15 C16 1.514(2) . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C16 H47 0.9800 . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C17 C18 1.497(4) . ?
C17 H52 0.9900 . ?
C17 H53 0.9900 . ?
C18 H70 0.9800 . ?
C18 H71 0.9800 . ?
C18 H72 0.9800 . ?
C117 C118 1.499(3) . ?
C117 H54 0.9900 . ?
C117 H55 0.9900 . ?
C118 H73 0.9800 . ?
C118 H74 0.9800 . ?
C118 H75 0.9800 . ?
C19 C20 1.4286(13) . ?
C19 C23 1.4344(18) . ?
C20 C21 1.4213(19) . ?
C20 H29 0.9500 . ?
C21 C22 1.409(2) . ?
C21 H30 0.9500 . ?
C22 C23 1.4063(15) . ?
C22 H31 0.9500 . ?
C23 H32 0.9500 . ?
C24 C28 1.4403(16) . ?
C24 C25 1.4465(13) . ?
C25 C26 1.421(2) . ?
C25 H33 0.9500 . ?
C26 C27 1.4010(17) . ?
C26 H34 0.9500 . ?
C27 C28 1.4122(18) . ?
C27 H35 0.9500 . ?
C28 H36 0.9500 . ?
C29 C30 1.5012(17) . ?
C29 H37 0.9900 . ?
C29 H38 0.9900 . ?
C30 H39 0.9800 . ?
C30 H40 0.9800 . ?
C30 H41 0.9800 . ?
C31 C32 1.508(2) . ?
C31 H42 0.9900 . ?
C31 H43 0.9900 . ?
C32 H44 0.9800 . ?
C32 H45 0.9800 . ?
C32 H46 0.9800 . ?
C33 C34 1.467(3) . ?
C33 H56 0.9900 . ?
C33 H57 0.9900 . ?
C34 H76 0.9800 . ?
C34 H77 0.9800 . ?
C34 H78 0.9800 . ?
C133 C134 1.471(3) . ?
C133 H58 0.9900 . ?
C133 H59 0.9900 . ?
C134 H79 0.9800 . ?
C134 H80 0.9800 . ?
C134 H81 0.9800 . ?
C35 C36 1.466(4) . ?
C35 H60 0.9900 . ?
C35 H61 0.9900 . ?
C36 H82 0.9800 . ?
C36 H83 0.9800 . ?
C36 H84 0.9800 . ?
C135 C136 1.444(3) . ?
C135 H62 0.9900 . ?
C135 H63 0.9900 . ?
C136 H85 0.9800 . ?
C136 H86 0.9800 . ?
C136 H87 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
C6 Fe1 C1 98.03(4) . . ?
C6 Fe1 C10 41.89(3) . . ?
C1 Fe1 C10 106.67(4) . . ?
C6 Fe1 C2 107.55(3) . . ?
C1 Fe1 C2 42.02(4) . . ?
C10 Fe1 C2 139.91(4) . . ?
C6 Fe1 C5 125.04(4) . . ?
C1 Fe1 C5 41.37(3) . . ?
C10 Fe1 C5 104.88(4) . . ?
C2 Fe1 C5 69.03(4) . . ?
C6 Fe1 C7 41.70(4) . . ?
C1 Fe1 C7 126.08(4) . . ?
C10 Fe1 C7 69.08(4) . . ?
C2 Fe1 C7 106.48(4) . . ?
C5 Fe1 C7 165.35(4) . . ?
C6 Fe1 C3 143.66(3) . . ?
C1 Fe1 C3 69.60(4) . . ?
C10 Fe1 C3 172.65(4) . . ?
C2 Fe1 C3 40.69(4) . . ?
C5 Fe1 C3 68.04(4) . . ?
C7 Fe1 C3 118.27(4) . . ?
C6 Fe1 C9 69.61(4) . . ?
C1 Fe1 C9 142.65(4) . . ?
C10 Fe1 C9 40.88(4) . . ?
C2 Fe1 C9 174.01(4) . . ?
C5 Fe1 C9 116.95(4) . . ?
C7 Fe1 C9 67.81(4) . . ?
C3 Fe1 C9 139.70(4) . . ?
C6 Fe1 C4 165.44(5) . . ?
C1 Fe1 C4 69.25(4) . . ?
C10 Fe1 C4 133.22(4) . . ?
C2 Fe1 C4 68.15(3) . . ?
C5 Fe1 C4 40.50(4) . . ?
C7 Fe1 C4 152.22(4) . . ?
C3 Fe1 C4 39.85(4) . . ?
C9 Fe1 C4 115.94(4) . . ?
C6 Fe1 C8 69.34(4) . . ?
C1 Fe1 C8 166.03(3) . . ?
C10 Fe1 C8 68.30(4) . . ?
C2 Fe1 C8 134.46(4) . . ?
C5 Fe1 C8 151.47(4) . . ?
C7 Fe1 C8 40.18(4) . . ?
C3 Fe1 C8 116.83(5) . . ?
C9 Fe1 C8 39.84(4) . . ?
C4 Fe1 C8 124.01(4) . . ?
C19 Fe2 C24 97.86(4) . . ?
C19 Fe2 C20 41.56(4) . . ?
C24 Fe2 C20 107.42(5) . . ?
C19 Fe2 C28 107.48(4) . . ?
C24 Fe2 C28 41.83(5) . . ?
C20 Fe2 C28 140.24(5) . . ?
C19 Fe2 C23 41.48(5) . . ?
C24 Fe2 C23 125.34(4) . . ?
C20 Fe2 C23 68.44(5) . . ?
C28 Fe2 C23 106.04(4) . . ?
C19 Fe2 C25 125.56(5) . . ?
C24 Fe2 C25 41.82(4) . . ?
C20 Fe2 C25 106.18(5) . . ?
C28 Fe2 C25 68.86(4) . . ?
C23 Fe2 C25 165.37(5) . . ?
C19 Fe2 C27 143.33(4) . . ?
C24 Fe2 C27 69.49(5) . . ?
C20 Fe2 C27 173.60(5) . . ?
C28 Fe2 C27 40.49(5) . . ?
C23 Fe2 C27 117.96(5) . . ?
C25 Fe2 C27 67.69(5) . . ?
C19 Fe2 C21 69.55(4) . . ?
C24 Fe2 C21 143.45(5) . . ?
C20 Fe2 C21 40.75(5) . . ?
C28 Fe2 C21 173.32(5) . . ?
C23 Fe2 C21 67.66(4) . . ?
C25 Fe2 C21 117.79(4) . . ?
C27 Fe2 C21 139.68(5) . . ?
C19 Fe2 C22 69.16(5) . . ?
C24 Fe2 C22 165.26(4) . . ?
C20 Fe2 C22 67.91(5) . . ?
C28 Fe2 C22 133.70(5) . . ?
C23 Fe2 C22 40.04(4) . . ?
C25 Fe2 C22 152.12(4) . . ?
C27 Fe2 C22 116.50(6) . . ?
C21 Fe2 C22 39.88(5) . . ?
C19 Fe2 C26 165.88(5) . . ?
C24 Fe2 C26 69.68(4) . . ?
C20 Fe2 C26 134.25(5) . . ?
C28 Fe2 C26 68.04(4) . . ?
C23 Fe2 C26 151.85(6) . . ?
C25 Fe2 C26 40.45(6) . . ?
C27 Fe2 C26 39.70(5) . . ?
C21 Fe2 C26 116.31(4) . . ?
C22 Fe2 C26 123.99(5) . . ?
N1 P1 C1 109.33(4) . . ?
N1 P1 P2 101.26(3) . . ?
C1 P1 P2 94.74(3) . . ?
N2 P2 C6 107.63(4) . . ?
N2 P2 P1 105.10(4) . . ?
C6 P2 P1 94.89(3) . . ?
N3 P3 C19 109.45(5) . . ?
N3 P3 P4 102.09(4) . . ?
C19 P3 P4 94.21(3) . . ?
N4 P4 C24 109.92(5) . . ?
N4 P4 P3 101.76(3) . . ?
C24 P4 P3 94.43(3) . . ?
C11 N1 C111 12.21(10) . . ?
C11 N1 C13 118.80(11) . . ?
C111 N1 C13 116.18(12) . . ?
C11 N1 P1 117.36(9) . . ?
C111 N1 P1 116.56(9) . . ?
C13 N1 P1 123.04(8) . . ?
C15 N2 C117 117.07(12) . . ?
C15 N2 C17 119.01(11) . . ?
C117 N2 C17 11.34(15) . . ?
C15 N2 P2 124.10(6) . . ?
C117 N2 P2 115.57(10) . . ?
C17 N2 P2 116.37(10) . . ?
C31 N3 C29 117.48(10) . . ?
C31 N3 P3 125.68(7) . . ?
C29 N3 P3 116.15(8) . . ?
C135 N4 C35 20.30(16) . . ?
C135 N4 C33 123.78(13) . . ?
C35 N4 C33 119.67(13) . . ?
C135 N4 C133 112.76(13) . . ?
C35 N4 C133 109.08(13) . . ?
C33 N4 C133 11.07(12) . . ?
C135 N4 P4 116.36(10) . . ?
C35 N4 P4 114.71(9) . . ?
C33 N4 P4 119.68(10) . . ?
C133 N4 P4 130.52(11) . . ?
C5 C1 C2 106.23(8) . . ?
C5 C1 P1 120.26(6) . . ?
C2 C1 P1 130.58(5) . . ?
C5 C1 Fe1 70.27(6) . . ?
C2 C1 Fe1 69.48(6) . . ?
P1 C1 Fe1 109.89(4) . . ?
C3 C2 C1 108.23(7) . . ?
C3 C2 Fe1 70.93(5) . . ?
C1 C2 Fe1 68.51(5) . . ?
C3 C2 H1 125.9 . . ?
C1 C2 H1 125.9 . . ?
Fe1 C2 H1 126.2 . . ?
C4 C3 C2 108.47(9) . . ?
C4 C3 Fe1 70.46(5) . . ?
C2 C3 Fe1 68.38(5) . . ?
C4 C3 H2 125.8 . . ?
C2 C3 H2 125.8 . . ?
Fe1 C3 H2 127.0 . . ?
C3 C4 C5 108.25(8) . . ?
C3 C4 Fe1 69.68(5) . . ?
C5 C4 Fe1 68.56(5) . . ?
C3 C4 H3 125.9 . . ?
C5 C4 H3 125.9 . . ?
Fe1 C4 H3 127.5 . . ?
C4 C5 C1 108.81(8) . . ?
C4 C5 Fe1 70.94(6) . . ?
C1 C5 Fe1 68.35(5) . . ?
C4 C5 H4 125.6 . . ?
C1 C5 H4 125.6 . . ?
Fe1 C5 H4 126.7 . . ?
C10 C6 C7 106.10(8) . . ?
C10 C6 P2 131.45(8) . . ?
C7 C6 P2 119.36(6) . . ?
C10 C6 Fe1 69.54(5) . . ?
C7 C6 Fe1 70.33(5) . . ?
P2 C6 Fe1 109.30(5) . . ?
C8 C7 C6 108.88(8) . . ?
C8 C7 Fe1 71.12(6) . . ?
C6 C7 Fe1 67.97(5) . . ?
C8 C7 H5 125.6 . . ?
C6 C7 H5 125.6 . . ?
Fe1 C7 H5 126.9 . . ?
C9 C8 C7 108.47(10) . . ?
C9 C8 Fe1 69.84(7) . . ?
C7 C8 Fe1 68.70(6) . . ?
C9 C8 H6 125.8 . . ?
C7 C8 H6 125.8 . . ?
Fe1 C8 H6 127.3 . . ?
C8 C9 C10 108.16(8) . . ?
C8 C9 Fe1 70.31(6) . . ?
C10 C9 Fe1 67.89(6) . . ?
C8 C9 H7 125.9 . . ?
C10 C9 H7 125.9 . . ?
Fe1 C9 H7 127.4 . . ?
C9 C10 C6 108.37(9) . . ?
C9 C10 Fe1 71.23(6) . . ?
C6 C10 Fe1 68.57(5) . . ?
C9 C10 H8 125.8 . . ?
C6 C10 H8 125.8 . . ?
Fe1 C10 H8 126.0 . . ?
N1 C11 C12 111.5(2) . . ?
N1 C11 H48 109.3 . . ?
C12 C11 H48 109.3 . . ?
N1 C11 H49 109.3 . . ?
C12 C11 H49 109.3 . . ?
H48 C11 H49 108.0 . . ?
C11 C12 H64 109.5 . . ?
C11 C12 H65 109.5 . . ?
H64 C12 H65 109.5 . . ?
C11 C12 H66 109.5 . . ?
H64 C12 H66 109.5 . . ?
H65 C12 H66 109.5 . . ?
N1 C111 C112 114.27(19) . . ?
N1 C111 H50 108.7 . . ?
C112 C111 H50 108.7 . . ?
N1 C111 H51 108.7 . . ?
C112 C111 H51 108.7 . . ?
H50 C111 H51 107.6 . . ?
C111 C112 H67 109.5 . . ?
C111 C112 H68 109.5 . . ?
H67 C112 H68 109.5 . . ?
C111 C112 H69 109.5 . . ?
H67 C112 H69 109.5 . . ?
H68 C112 H69 109.5 . . ?
N1 C13 C14 113.97(10) . . ?
N1 C13 H14 108.8 . . ?
C14 C13 H14 108.8 . . ?
N1 C13 H15 108.8 . . ?
C14 C13 H15 108.8 . . ?
H14 C13 H15 107.7 . . ?
C13 C14 H16 109.5 . . ?
C13 C14 H17 109.5 . . ?
H16 C14 H17 109.5 . . ?
C13 C14 H18 109.5 . . ?
H16 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
N2 C15 C16 114.94(11) . . ?
N2 C15 H19 108.5 . . ?
C16 C15 H19 108.5 . . ?
N2 C15 H20 108.5 . . ?
C16 C15 H20 108.5 . . ?
H19 C15 H20 107.5 . . ?
C15 C16 H47 109.5 . . ?
C15 C16 H22 109.5 . . ?
H47 C16 H22 109.5 . . ?
C15 C16 H23 109.5 . . ?
H47 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
N2 C17 C18 110.7(2) . . ?
N2 C17 H52 109.5 . . ?
C18 C17 H52 109.5 . . ?
N2 C17 H53 109.5 . . ?
C18 C17 H53 109.5 . . ?
H52 C17 H53 108.1 . . ?
C17 C18 H70 109.5 . . ?
C17 C18 H71 109.5 . . ?
H70 C18 H71 109.5 . . ?
C17 C18 H72 109.5 . . ?
H70 C18 H72 109.5 . . ?
H71 C18 H72 109.5 . . ?
N2 C117 C118 113.9(2) . . ?
N2 C117 H54 108.8 . . ?
C118 C117 H54 108.8 . . ?
N2 C117 H55 108.8 . . ?
C118 C117 H55 108.8 . . ?
H54 C117 H55 107.7 . . ?
C117 C118 H73 109.5 . . ?
C117 C118 H74 109.5 . . ?
H73 C118 H74 109.5 . . ?
C117 C118 H75 109.5 . . ?
H73 C118 H75 109.5 . . ?
H74 C118 H75 109.5 . . ?
C20 C19 C23 105.59(9) . . ?
C20 C19 P3 132.00(9) . . ?
C23 C19 P3 119.46(7) . . ?
C20 C19 Fe2 69.40(6) . . ?
C23 C19 Fe2 70.31(7) . . ?
P3 C19 Fe2 109.66(5) . . ?
C21 C20 C19 109.33(11) . . ?
C21 C20 Fe2 71.48(7) . . ?
C19 C20 Fe2 69.04(6) . . ?
C21 C20 H29 125.3 . . ?
C19 C20 H29 125.3 . . ?
Fe2 C20 H29 125.7 . . ?
C22 C21 C20 107.39(9) . . ?
C22 C21 Fe2 70.17(7) . . ?
C20 C21 Fe2 67.77(6) . . ?
C22 C21 H30 126.3 . . ?
C20 C21 H30 126.3 . . ?
Fe2 C21 H30 127.3 . . ?
C23 C22 C21 108.49(12) . . ?
C23 C22 Fe2 68.88(6) . . ?
C21 C22 Fe2 69.95(7) . . ?
C23 C22 H31 125.8 . . ?
C21 C22 H31 125.8 . . ?
Fe2 C22 H31 127.0 . . ?
C22 C23 C19 109.19(10) . . ?
C22 C23 Fe2 71.08(6) . . ?
C19 C23 Fe2 68.21(6) . . ?
C22 C23 H32 125.4 . . ?
C19 C23 H32 125.4 . . ?
Fe2 C23 H32 126.9 . . ?
C28 C24 C25 105.47(10) . . ?
C28 C24 P4 132.12(7) . . ?
C25 C24 P4 119.35(8) . . ?
C28 C24 Fe2 69.50(6) . . ?
C25 C24 Fe2 70.14(5) . . ?
P4 C24 Fe2 109.41(5) . . ?
C26 C25 C24 108.80(9) . . ?
C26 C25 Fe2 70.83(6) . . ?
C24 C25 Fe2 68.04(5) . . ?
C26 C25 H33 125.6 . . ?
C24 C25 H33 125.6 . . ?
Fe2 C25 H33 127.1 . . ?
C27 C26 C25 107.97(10) . . ?
C27 C26 Fe2 69.73(7) . . ?
C25 C26 Fe2 68.72(6) . . ?
C27 C26 H34 126.0 . . ?
C25 C26 H34 126.0 . . ?
Fe2 C26 H34 127.1 . . ?
C26 C27 C28 108.93(12) . . ?
C26 C27 Fe2 70.57(8) . . ?
C28 C27 Fe2 68.45(7) . . ?
C26 C27 H35 125.5 . . ?
C28 C27 H35 125.5 . . ?
Fe2 C27 H35 127.0 . . ?
C27 C28 C24 108.80(9) . . ?
C27 C28 Fe2 71.06(7) . . ?
C24 C28 Fe2 68.67(5) . . ?
C27 C28 H36 125.6 . . ?
C24 C28 H36 125.6 . . ?
Fe2 C28 H36 126.2 . . ?
N3 C29 C30 113.39(9) . . ?
N3 C29 H37 108.9 . . ?
C30 C29 H37 108.9 . . ?
N3 C29 H38 108.9 . . ?
C30 C29 H38 108.9 . . ?
H37 C29 H38 107.7 . . ?
C29 C30 H39 109.5 . . ?
C29 C30 H40 109.5 . . ?
H39 C30 H40 109.5 . . ?
C29 C30 H41 109.5 . . ?
H39 C30 H41 109.5 . . ?
H40 C30 H41 109.5 . . ?
N3 C31 C32 112.77(10) . . ?
N3 C31 H42 109.0 . . ?
C32 C31 H42 109.0 . . ?
N3 C31 H43 109.0 . . ?
C32 C31 H43 109.0 . . ?
H42 C31 H43 107.8 . . ?
C31 C32 H44 109.5 . . ?
C31 C32 H45 109.5 . . ?
H44 C32 H45 109.5 . . ?
C31 C32 H46 109.5 . . ?
H44 C32 H46 109.5 . . ?
H45 C32 H46 109.5 . . ?
N4 C33 C34 110.0(2) . . ?
N4 C33 H56 109.7 . . ?
C34 C33 H56 109.7 . . ?
N4 C33 H57 109.7 . . ?
C34 C33 H57 109.7 . . ?
H56 C33 H57 108.2 . . ?
C33 C34 H76 109.5 . . ?
C33 C34 H77 109.5 . . ?
H76 C34 H77 109.5 . . ?
C33 C34 H78 109.5 . . ?
H76 C34 H78 109.5 . . ?
H77 C34 H78 109.5 . . ?
N4 C133 C134 118.0(2) . . ?
N4 C133 H58 107.8 . . ?
C134 C133 H58 107.8 . . ?
N4 C133 H59 107.8 . . ?
C134 C133 H59 107.8 . . ?
H58 C133 H59 107.1 . . ?
C133 C134 H79 109.5 . . ?
C133 C134 H80 109.5 . . ?
H79 C134 H80 109.5 . . ?
C133 C134 H81 109.5 . . ?
H79 C134 H81 109.5 . . ?
H80 C134 H81 109.5 . . ?
N4 C35 C36 113.3(2) . . ?
N4 C35 H60 108.9 . . ?
C36 C35 H60 108.9 . . ?
N4 C35 H61 108.9 . . ?
C36 C35 H61 108.9 . . ?
H60 C35 H61 107.7 . . ?
C35 C36 H82 109.5 . . ?
C35 C36 H83 109.5 . . ?
H82 C36 H83 109.5 . . ?
C35 C36 H84 109.5 . . ?
H82 C36 H84 109.5 . . ?
H83 C36 H84 109.5 . . ?
N4 C135 C136 118.9(3) . . ?
N4 C135 H62 107.6 . . ?
C136 C135 H62 107.6 . . ?
N4 C135 H63 107.6 . . ?
C136 C135 H63 107.6 . . ?
H62 C135 H63 107.0 . . ?
C135 C136 H85 109.5 . . ?
C135 C136 H86 109.5 . . ?
H85 C136 H86 109.5 . . ?
C135 C136 H87 109.5 . . ?
H85 C136 H87 109.5 . . ?
H86 C136 H87 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
N1 P1 P2 N2 -84.53(5) . . . . ?
C1 P1 P2 N2 164.66(4) . . . . ?
N1 P1 P2 C6 165.72(4) . . . . ?
C1 P1 P2 C6 54.91(4) . . . . ?
N3 P3 P4 N4 -81.94(5) . . . . ?
C19 P3 P4 N4 167.13(6) . . . . ?
N3 P3 P4 C24 166.64(4) . . . . ?
C19 P3 P4 C24 55.71(5) . . . . ?
C1 P1 N1 C11 -127.01(10) . . . . ?
P2 P1 N1 C11 133.83(9) . . . . ?
C1 P1 N1 C111 -113.33(10) . . . . ?
P2 P1 N1 C111 147.51(10) . . . . ?
C1 P1 N1 C13 42.66(8) . . . . ?
P2 P1 N1 C13 -56.50(8) . . . . ?
C6 P2 N2 C15 50.41(11) . . . . ?
P1 P2 N2 C15 -49.87(11) . . . . ?
C6 P2 N2 C117 -150.65(13) . . . . ?
P1 P2 N2 C117 109.07(13) . . . . ?
C6 P2 N2 C17 -138.06(13) . . . . ?
P1 P2 N2 C17 121.66(13) . . . . ?
C19 P3 N3 C31 48.40(10) . . . . ?
P4 P3 N3 C31 -50.53(10) . . . . ?
C19 P3 N3 C29 -121.82(8) . . . . ?
P4 P3 N3 C29 139.25(7) . . . . ?
C24 P4 N4 C135 -125.77(14) . . . . ?
P3 P4 N4 C135 135.05(14) . . . . ?
C24 P4 N4 C35 -103.32(14) . . . . ?
P3 P4 N4 C35 157.50(14) . . . . ?
C24 P4 N4 C33 49.48(13) . . . . ?
P3 P4 N4 C33 -49.70(12) . . . . ?
C24 P4 N4 C133 46.74(15) . . . . ?
P3 P4 N4 C133 -52.44(14) . . . . ?
N1 P1 C1 C5 133.39(8) . . . . ?
P2 P1 C1 C5 -122.91(8) . . . . ?
N1 P1 C1 C2 -68.84(10) . . . . ?
P2 P1 C1 C2 34.86(9) . . . . ?
N1 P1 C1 Fe1 -148.41(4) . . . . ?
P2 P1 C1 Fe1 -44.71(3) . . . . ?
C6 Fe1 C1 C5 135.82(5) . . . . ?
C10 Fe1 C1 C5 93.77(5) . . . . ?
C2 Fe1 C1 C5 -116.82(7) . . . . ?
C7 Fe1 C1 C5 169.70(5) . . . . ?
C3 Fe1 C1 C5 -79.55(5) . . . . ?
C9 Fe1 C1 C5 69.08(7) . . . . ?
C4 Fe1 C1 C5 -36.85(5) . . . . ?
C8 Fe1 C1 C5 160.48(15) . . . . ?
C6 Fe1 C1 C2 -107.36(4) . . . . ?
C10 Fe1 C1 C2 -149.41(4) . . . . ?
C5 Fe1 C1 C2 116.82(7) . . . . ?
C7 Fe1 C1 C2 -73.47(6) . . . . ?
C3 Fe1 C1 C2 37.27(4) . . . . ?
C9 Fe1 C1 C2 -174.10(5) . . . . ?
C4 Fe1 C1 C2 79.97(5) . . . . ?
C8 Fe1 C1 C2 -82.69(16) . . . . ?
C6 Fe1 C1 P1 19.74(4) . . . . ?
C10 Fe1 C1 P1 -22.31(4) . . . . ?
C2 Fe1 C1 P1 127.10(6) . . . . ?
C5 Fe1 C1 P1 -116.08(7) . . . . ?
C7 Fe1 C1 P1 53.62(6) . . . . ?
C3 Fe1 C1 P1 164.37(5) . . . . ?
C9 Fe1 C1 P1 -47.00(7) . . . . ?
C4 Fe1 C1 P1 -152.93(5) . . . . ?
C8 Fe1 C1 P1 44.41(17) . . . . ?
C5 C1 C2 C3 0.99(11) . . . . ?
P1 C1 C2 C3 -159.11(8) . . . . ?
Fe1 C1 C2 C3 -60.04(7) . . . . ?
C5 C1 C2 Fe1 61.03(7) . . . . ?
P1 C1 C2 Fe1 -99.07(8) . . . . ?
C6 Fe1 C2 C3 -158.12(6) . . . . ?
C1 Fe1 C2 C3 119.47(7) . . . . ?
C10 Fe1 C2 C3 168.68(6) . . . . ?
C5 Fe1 C2 C3 80.29(6) . . . . ?
C7 Fe1 C2 C3 -114.43(6) . . . . ?
C9 Fe1 C2 C3 -97.2(4) . . . . ?
C4 Fe1 C2 C3 36.66(6) . . . . ?
C8 Fe1 C2 C3 -80.13(7) . . . . ?
C6 Fe1 C2 C1 82.41(5) . . . . ?
C10 Fe1 C2 C1 49.21(7) . . . . ?
C5 Fe1 C2 C1 -39.17(5) . . . . ?
C7 Fe1 C2 C1 126.10(5) . . . . ?
C3 Fe1 C2 C1 -119.47(7) . . . . ?
C9 Fe1 C2 C1 143.3(4) . . . . ?
C4 Fe1 C2 C1 -82.81(5) . . . . ?
C8 Fe1 C2 C1 160.40(5) . . . . ?
C1 C2 C3 C4 -0.70(11) . . . . ?
Fe1 C2 C3 C4 -59.23(7) . . . . ?
C1 C2 C3 Fe1 58.53(6) . . . . ?
C6 Fe1 C3 C4 156.99(8) . . . . ?
C1 Fe1 C3 C4 81.70(7) . . . . ?
C10 Fe1 C3 C4 21.1(4) . . . . ?
C2 Fe1 C3 C4 120.15(10) . . . . ?
C5 Fe1 C3 C4 37.21(7) . . . . ?
C7 Fe1 C3 C4 -157.41(7) . . . . ?
C9 Fe1 C3 C4 -69.06(10) . . . . ?
C8 Fe1 C3 C4 -111.85(7) . . . . ?
C6 Fe1 C3 C2 36.84(10) . . . . ?
C1 Fe1 C3 C2 -38.45(5) . . . . ?
C10 Fe1 C3 C2 -99.0(3) . . . . ?
C5 Fe1 C3 C2 -82.94(6) . . . . ?
C7 Fe1 C3 C2 82.44(7) . . . . ?
C9 Fe1 C3 C2 170.79(6) . . . . ?
C4 Fe1 C3 C2 -120.15(10) . . . . ?
C8 Fe1 C3 C2 128.00(6) . . . . ?
C2 C3 C4 C5 0.12(12) . . . . ?
Fe1 C3 C4 C5 -57.83(7) . . . . ?
C2 C3 C4 Fe1 57.94(7) . . . . ?
C6 Fe1 C4 C3 -112.83(14) . . . . ?
C1 Fe1 C4 C3 -82.65(7) . . . . ?
C10 Fe1 C4 C3 -176.37(7) . . . . ?
C2 Fe1 C4 C3 -37.41(7) . . . . ?
C5 Fe1 C4 C3 -120.28(9) . . . . ?
C7 Fe1 C4 C3 46.53(12) . . . . ?
C9 Fe1 C4 C3 137.80(7) . . . . ?
C8 Fe1 C4 C3 92.37(7) . . . . ?
C6 Fe1 C4 C5 7.45(17) . . . . ?
C1 Fe1 C4 C5 37.62(5) . . . . ?
C10 Fe1 C4 C5 -56.09(8) . . . . ?
C2 Fe1 C4 C5 82.87(6) . . . . ?
C7 Fe1 C4 C5 166.81(8) . . . . ?
C3 Fe1 C4 C5 120.28(9) . . . . ?
C9 Fe1 C4 C5 -101.93(6) . . . . ?
C8 Fe1 C4 C5 -147.36(6) . . . . ?
C3 C4 C5 C1 0.52(12) . . . . ?
Fe1 C4 C5 C1 -58.00(7) . . . . ?
C3 C4 C5 Fe1 58.52(7) . . . . ?
C2 C1 C5 C4 -0.93(11) . . . . ?
P1 C1 C5 C4 161.66(7) . . . . ?
Fe1 C1 C5 C4 59.58(7) . . . . ?
C2 C1 C5 Fe1 -60.51(6) . . . . ?
P1 C1 C5 Fe1 102.08(7) . . . . ?
C6 Fe1 C5 C4 -177.72(5) . . . . ?
C1 Fe1 C5 C4 -120.27(7) . . . . ?
C10 Fe1 C5 C4 141.26(6) . . . . ?
C2 Fe1 C5 C4 -80.50(6) . . . . ?
C7 Fe1 C5 C4 -155.12(13) . . . . ?
C3 Fe1 C5 C4 -36.64(5) . . . . ?
C9 Fe1 C5 C4 99.21(6) . . . . ?
C8 Fe1 C5 C4 69.45(10) . . . . ?
C6 Fe1 C5 C1 -57.45(6) . . . . ?
C10 Fe1 C5 C1 -98.47(5) . . . . ?
C2 Fe1 C5 C1 39.77(5) . . . . ?
C7 Fe1 C5 C1 -34.85(16) . . . . ?
C3 Fe1 C5 C1 83.63(6) . . . . ?
C9 Fe1 C5 C1 -140.52(5) . . . . ?
C4 Fe1 C5 C1 120.27(7) . . . . ?
C8 Fe1 C5 C1 -170.28(7) . . . . ?
N2 P2 C6 C10 -74.57(9) . . . . ?
P1 P2 C6 C10 32.98(8) . . . . ?
N2 P2 C6 C7 128.33(7) . . . . ?
P1 P2 C6 C7 -124.12(7) . . . . ?
N2 P2 C6 Fe1 -153.92(4) . . . . ?
P1 P2 C6 Fe1 -46.38(4) . . . . ?
C1 Fe1 C6 C10 -106.05(6) . . . . ?
C2 Fe1 C6 C10 -148.12(6) . . . . ?
C5 Fe1 C6 C10 -71.81(7) . . . . ?
C7 Fe1 C6 C10 116.59(8) . . . . ?
C3 Fe1 C6 C10 -172.33(8) . . . . ?
C9 Fe1 C6 C10 37.46(7) . . . . ?
C4 Fe1 C6 C10 -77.71(16) . . . . ?
C8 Fe1 C6 C10 80.13(7) . . . . ?
C1 Fe1 C6 C7 137.36(5) . . . . ?
C10 Fe1 C6 C7 -116.59(8) . . . . ?
C2 Fe1 C6 C7 95.29(6) . . . . ?
C5 Fe1 C6 C7 171.60(5) . . . . ?
C3 Fe1 C6 C7 71.08(9) . . . . ?
C9 Fe1 C6 C7 -79.13(6) . . . . ?
C4 Fe1 C6 C7 165.70(13) . . . . ?
C8 Fe1 C6 C7 -36.46(5) . . . . ?
C1 Fe1 C6 P2 22.12(5) . . . . ?
C10 Fe1 C6 P2 128.17(8) . . . . ?
C2 Fe1 C6 P2 -19.95(6) . . . . ?
C5 Fe1 C6 P2 56.36(6) . . . . ?
C7 Fe1 C6 P2 -115.24(6) . . . . ?
C3 Fe1 C6 P2 -44.16(10) . . . . ?
C9 Fe1 C6 P2 165.63(6) . . . . ?
C4 Fe1 C6 P2 50.46(15) . . . . ?
C8 Fe1 C6 P2 -151.70(5) . . . . ?
C10 C6 C7 C8 -1.17(11) . . . . ?
P2 C6 C7 C8 161.16(7) . . . . ?
Fe1 C6 C7 C8 59.52(7) . . . . ?
C10 C6 C7 Fe1 -60.70(6) . . . . ?
P2 C6 C7 Fe1 101.63(6) . . . . ?
C6 Fe1 C7 C8 -120.48(8) . . . . ?
C1 Fe1 C7 C8 -176.56(6) . . . . ?
C10 Fe1 C7 C8 -80.75(6) . . . . ?
C2 Fe1 C7 C8 141.43(6) . . . . ?
C5 Fe1 C7 C8 -148.70(13) . . . . ?
C3 Fe1 C7 C8 99.05(6) . . . . ?
C9 Fe1 C7 C8 -36.66(6) . . . . ?
C4 Fe1 C7 C8 67.17(10) . . . . ?
C1 Fe1 C7 C6 -56.09(6) . . . . ?
C10 Fe1 C7 C6 39.73(5) . . . . ?
C2 Fe1 C7 C6 -98.09(5) . . . . ?
C5 Fe1 C7 C6 -28.22(16) . . . . ?
C3 Fe1 C7 C6 -140.47(5) . . . . ?
C9 Fe1 C7 C6 83.82(6) . . . . ?
C4 Fe1 C7 C6 -172.35(8) . . . . ?
C8 Fe1 C7 C6 120.48(8) . . . . ?
C6 C7 C8 C9 1.05(12) . . . . ?
Fe1 C7 C8 C9 58.65(7) . . . . ?
C6 C7 C8 Fe1 -57.60(7) . . . . ?
C6 Fe1 C8 C9 -82.58(6) . . . . ?
C1 Fe1 C8 C9 -108.79(15) . . . . ?
C10 Fe1 C8 C9 -37.51(5) . . . . ?
C2 Fe1 C8 C9 -177.25(5) . . . . ?
C5 Fe1 C8 C9 43.67(11) . . . . ?
C7 Fe1 C8 C9 -120.36(8) . . . . ?
C3 Fe1 C8 C9 136.71(5) . . . . ?
C4 Fe1 C8 C9 90.86(7) . . . . ?
C6 Fe1 C8 C7 37.78(5) . . . . ?
C1 Fe1 C8 C7 11.57(18) . . . . ?
C10 Fe1 C8 C7 82.85(6) . . . . ?
C2 Fe1 C8 C7 -56.89(8) . . . . ?
C5 Fe1 C8 C7 164.03(7) . . . . ?
C3 Fe1 C8 C7 -102.93(6) . . . . ?
C9 Fe1 C8 C7 120.36(8) . . . . ?
C4 Fe1 C8 C7 -148.78(6) . . . . ?
C7 C8 C9 C10 -0.50(12) . . . . ?
Fe1 C8 C9 C10 57.45(7) . . . . ?
C7 C8 C9 Fe1 -57.95(7) . . . . ?
C6 Fe1 C9 C8 81.83(6) . . . . ?
C1 Fe1 C9 C8 157.87(6) . . . . ?
C10 Fe1 C9 C8 120.18(7) . . . . ?
C2 Fe1 C9 C8 19.1(4) . . . . ?
C5 Fe1 C9 C8 -158.29(5) . . . . ?
C7 Fe1 C9 C8 36.96(6) . . . . ?
C3 Fe1 C9 C8 -71.10(8) . . . . ?
C4 Fe1 C9 C8 -112.82(6) . . . . ?
C6 Fe1 C9 C10 -38.35(5) . . . . ?
C1 Fe1 C9 C10 37.70(8) . . . . ?
C2 Fe1 C9 C10 -101.1(4) . . . . ?
C5 Fe1 C9 C10 81.53(6) . . . . ?
C7 Fe1 C9 C10 -83.22(6) . . . . ?
C3 Fe1 C9 C10 168.72(6) . . . . ?
C4 Fe1 C9 C10 127.00(6) . . . . ?
C8 Fe1 C9 C10 -120.18(7) . . . . ?
C8 C9 C10 C6 -0.24(11) . . . . ?
Fe1 C9 C10 C6 58.70(6) . . . . ?
C8 C9 C10 Fe1 -58.94(7) . . . . ?
C7 C6 C10 C9 0.86(10) . . . . ?
P2 C6 C10 C9 -158.47(7) . . . . ?
Fe1 C6 C10 C9 -60.35(7) . . . . ?
C7 C6 C10 Fe1 61.21(6) . . . . ?
P2 C6 C10 Fe1 -98.12(8) . . . . ?
C6 Fe1 C10 C9 119.41(9) . . . . ?
C1 Fe1 C10 C9 -157.22(5) . . . . ?
C2 Fe1 C10 C9 170.85(6) . . . . ?
C5 Fe1 C10 C9 -114.18(6) . . . . ?
C7 Fe1 C10 C9 79.85(6) . . . . ?
C3 Fe1 C10 C9 -98.8(3) . . . . ?
C4 Fe1 C10 C9 -80.29(8) . . . . ?
C8 Fe1 C10 C9 36.59(6) . . . . ?
C1 Fe1 C10 C6 83.38(6) . . . . ?
C2 Fe1 C10 C6 51.44(9) . . . . ?
C5 Fe1 C10 C6 126.41(6) . . . . ?
C7 Fe1 C10 C6 -39.56(6) . . . . ?
C3 Fe1 C10 C6 141.8(3) . . . . ?
C9 Fe1 C10 C6 -119.41(9) . . . . ?
C4 Fe1 C10 C6 160.30(7) . . . . ?
C8 Fe1 C10 C6 -82.82(6) . . . . ?
C111 N1 C11 C12 18.6(5) . . . . ?
C13 N1 C11 C12 -62.21(18) . . . . ?
P1 N1 C11 C12 107.91(17) . . . . ?
C11 N1 C111 C112 -169.7(6) . . . . ?
C13 N1 C111 C112 -64.29(18) . . . . ?
P1 N1 C111 C112 93.38(18) . . . . ?
C11 N1 C13 C14 -53.38(16) . . . . ?
C111 N1 C13 C14 -66.84(15) . . . . ?
P1 N1 C13 C14 137.09(11) . . . . ?
C117 N2 C15 C16 -49.70(17) . . . . ?
C17 N2 C15 C16 -62.37(17) . . . . ?
P2 N2 C15 C16 108.95(11) . . . . ?
C15 N2 C17 C18 -64.4(3) . . . . ?
C117 N2 C17 C18 -147.6(8) . . . . ?
P2 N2 C17 C18 123.6(2) . . . . ?
C15 N2 C117 C118 -64.4(3) . . . . ?
C17 N2 C117 C118 38.4(6) . . . . ?
P2 N2 C117 C118 135.1(2) . . . . ?
N3 P3 C19 C20 -71.14(12) . . . . ?
P4 P3 C19 C20 33.26(11) . . . . ?
N3 P3 C19 C23 131.35(9) . . . . ?
P4 P3 C19 C23 -124.25(8) . . . . ?
N3 P3 C19 Fe2 -150.72(5) . . . . ?
P4 P3 C19 Fe2 -46.32(5) . . . . ?
C24 Fe2 C19 C20 -107.45(7) . . . . ?
C28 Fe2 C19 C20 -149.28(7) . . . . ?
C23 Fe2 C19 C20 116.06(8) . . . . ?
C25 Fe2 C19 C20 -73.14(7) . . . . ?
C27 Fe2 C19 C20 -173.45(8) . . . . ?
C21 Fe2 C19 C20 37.05(7) . . . . ?
C22 Fe2 C19 C20 79.79(7) . . . . ?
C26 Fe2 C19 C20 -80.10(17) . . . . ?
C24 Fe2 C19 C23 136.49(6) . . . . ?
C20 Fe2 C19 C23 -116.06(8) . . . . ?
C28 Fe2 C19 C23 94.66(6) . . . . ?
C25 Fe2 C19 C23 170.80(6) . . . . ?
C27 Fe2 C19 C23 70.49(9) . . . . ?
C21 Fe2 C19 C23 -79.02(7) . . . . ?
C22 Fe2 C19 C23 -36.27(6) . . . . ?
C26 Fe2 C19 C23 163.84(15) . . . . ?
C24 Fe2 C19 P3 21.22(6) . . . . ?
C20 Fe2 C19 P3 128.67(9) . . . . ?
C28 Fe2 C19 P3 -20.61(7) . . . . ?
C23 Fe2 C19 P3 -115.27(8) . . . . ?
C25 Fe2 C19 P3 55.53(7) . . . . ?
C27 Fe2 C19 P3 -44.78(11) . . . . ?
C21 Fe2 C19 P3 165.72(7) . . . . ?
C22 Fe2 C19 P3 -151.54(7) . . . . ?
C26 Fe2 C19 P3 48.57(19) . . . . ?
C23 C19 C20 C21 1.07(12) . . . . ?
P3 C19 C20 C21 -158.70(9) . . . . ?
Fe2 C19 C20 C21 -60.34(8) . . . . ?
C23 C19 C20 Fe2 61.41(8) . . . . ?
P3 C19 C20 Fe2 -98.36(10) . . . . ?
C19 Fe2 C20 C21 120.14(9) . . . . ?
C24 Fe2 C20 C21 -157.78(6) . . . . ?
C28 Fe2 C20 C21 169.77(7) . . . . ?
C23 Fe2 C20 C21 80.36(7) . . . . ?
C25 Fe2 C20 C21 -114.02(7) . . . . ?
C27 Fe2 C20 C21 -97.5(4) . . . . ?
C22 Fe2 C20 C21 37.08(7) . . . . ?
C26 Fe2 C20 C21 -79.46(9) . . . . ?
C24 Fe2 C20 C19 82.08(6) . . . . ?
C28 Fe2 C20 C19 49.63(9) . . . . ?
C23 Fe2 C20 C19 -39.78(6) . . . . ?
C25 Fe2 C20 C19 125.84(6) . . . . ?
C27 Fe2 C20 C19 142.3(4) . . . . ?
C21 Fe2 C20 C19 -120.14(9) . . . . ?
C22 Fe2 C20 C19 -83.06(7) . . . . ?
C26 Fe2 C20 C19 160.40(7) . . . . ?
C19 C20 C21 C22 -0.36(13) . . . . ?
Fe2 C20 C21 C22 -59.20(8) . . . . ?
C19 C20 C21 Fe2 58.85(7) . . . . ?
C19 Fe2 C21 C22 81.62(8) . . . . ?
C24 Fe2 C21 C22 156.67(8) . . . . ?
C20 Fe2 C21 C22 119.38(10) . . . . ?
C28 Fe2 C21 C22 17.1(5) . . . . ?
C23 Fe2 C21 C22 36.96(8) . . . . ?
C25 Fe2 C21 C22 -158.04(7) . . . . ?
C27 Fe2 C21 C22 -70.45(10) . . . . ?
C26 Fe2 C21 C22 -112.39(8) . . . . ?
C19 Fe2 C21 C20 -37.76(6) . . . . ?
C24 Fe2 C21 C20 37.29(10) . . . . ?
C28 Fe2 C21 C20 -102.3(5) . . . . ?
C23 Fe2 C21 C20 -82.43(7) . . . . ?
C25 Fe2 C21 C20 82.58(7) . . . . ?
C27 Fe2 C21 C20 170.17(7) . . . . ?
C22 Fe2 C21 C20 -119.38(10) . . . . ?
C26 Fe2 C21 C20 128.23(7) . . . . ?
C20 C21 C22 C23 -0.53(13) . . . . ?
Fe2 C21 C22 C23 -58.23(8) . . . . ?
C20 C21 C22 Fe2 57.70(8) . . . . ?
C19 Fe2 C22 C23 37.52(8) . . . . ?
C24 Fe2 C22 C23 8.1(2) . . . . ?
C20 Fe2 C22 C23 82.32(8) . . . . ?
C28 Fe2 C22 C23 -57.11(11) . . . . ?
C25 Fe2 C22 C23 165.20(11) . . . . ?
C27 Fe2 C22 C23 -102.76(9) . . . . ?
C21 Fe2 C22 C23 120.19(12) . . . . ?
C26 Fe2 C22 C23 -148.28(8) . . . . ?
C19 Fe2 C22 C21 -82.67(8) . . . . ?
C24 Fe2 C22 C21 -112.05(19) . . . . ?
C20 Fe2 C22 C21 -37.87(7) . . . . ?
C28 Fe2 C22 C21 -177.30(8) . . . . ?
C23 Fe2 C22 C21 -120.19(12) . . . . ?
C25 Fe2 C22 C21 45.01(15) . . . . ?
C27 Fe2 C22 C21 137.05(8) . . . . ?
C26 Fe2 C22 C21 91.53(9) . . . . ?
C21 C22 C23 C19 1.22(14) . . . . ?
Fe2 C22 C23 C19 -57.67(8) . . . . ?
C21 C22 C23 Fe2 58.89(8) . . . . ?
C20 C19 C23 C22 -1.40(13) . . . . ?
P3 C19 C23 C22 161.43(8) . . . . ?
Fe2 C19 C23 C22 59.41(9) . . . . ?
C20 C19 C23 Fe2 -60.81(7) . . . . ?
P3 C19 C23 Fe2 102.03(7) . . . . ?
C19 Fe2 C23 C22 -120.75(10) . . . . ?
C24 Fe2 C23 C22 -177.47(8) . . . . ?
C20 Fe2 C23 C22 -80.89(8) . . . . ?
C28 Fe2 C23 C22 140.83(8) . . . . ?
C25 Fe2 C23 C22 -151.77(16) . . . . ?
C27 Fe2 C23 C22 98.84(9) . . . . ?
C21 Fe2 C23 C22 -36.81(9) . . . . ?
C26 Fe2 C23 C22 67.53(12) . . . . ?
C24 Fe2 C23 C19 -56.72(7) . . . . ?
C20 Fe2 C23 C19 39.85(6) . . . . ?
C28 Fe2 C23 C19 -98.42(6) . . . . ?
C25 Fe2 C23 C19 -31.0(2) . . . . ?
C27 Fe2 C23 C19 -140.41(6) . . . . ?
C21 Fe2 C23 C19 83.94(7) . . . . ?
C22 Fe2 C23 C19 120.75(10) . . . . ?
C26 Fe2 C23 C19 -171.73(7) . . . . ?
N4 P4 C24 C28 -71.19(9) . . . . ?
P3 P4 C24 C28 33.03(9) . . . . ?
N4 P4 C24 C25 131.72(7) . . . . ?
P3 P4 C24 C25 -124.06(7) . . . . ?
N4 P4 C24 Fe2 -150.70(4) . . . . ?
P3 P4 C24 Fe2 -46.48(4) . . . . ?
C19 Fe2 C24 C28 -107.47(6) . . . . ?
C20 Fe2 C24 C28 -149.03(6) . . . . ?
C23 Fe2 C24 C28 -73.49(8) . . . . ?
C25 Fe2 C24 C28 115.97(9) . . . . ?
C27 Fe2 C24 C28 36.90(6) . . . . ?
C21 Fe2 C24 C28 -173.51(7) . . . . ?
C22 Fe2 C24 C28 -79.9(2) . . . . ?
C26 Fe2 C24 C28 79.39(7) . . . . ?
C19 Fe2 C24 C25 136.56(7) . . . . ?
C20 Fe2 C24 C25 95.01(7) . . . . ?
C28 Fe2 C24 C25 -115.97(9) . . . . ?
C23 Fe2 C24 C25 170.55(7) . . . . ?
C27 Fe2 C24 C25 -79.06(7) . . . . ?
C21 Fe2 C24 C25 70.52(10) . . . . ?
C22 Fe2 C24 C25 164.14(19) . . . . ?
C26 Fe2 C24 C25 -36.58(7) . . . . ?
C19 Fe2 C24 P4 21.39(5) . . . . ?
C20 Fe2 C24 P4 -20.16(5) . . . . ?
C28 Fe2 C24 P4 128.86(7) . . . . ?
C23 Fe2 C24 P4 55.38(7) . . . . ?
C25 Fe2 C24 P4 -115.17(8) . . . . ?
C27 Fe2 C24 P4 165.77(5) . . . . ?
C21 Fe2 C24 P4 -44.65(8) . . . . ?
C22 Fe2 C24 P4 49.0(2) . . . . ?
C26 Fe2 C24 P4 -151.75(6) . . . . ?
C28 C24 C25 C26 -1.65(11) . . . . ?
P4 C24 C25 C26 160.92(7) . . . . ?
Fe2 C24 C25 C26 59.25(7) . . . . ?
C28 C24 C25 Fe2 -60.90(6) . . . . ?
P4 C24 C25 Fe2 101.67(6) . . . . ?
C19 Fe2 C25 C26 -177.39(6) . . . . ?
C24 Fe2 C25 C26 -120.54(9) . . . . ?
C20 Fe2 C25 C26 141.23(6) . . . . ?
C28 Fe2 C25 C26 -80.54(7) . . . . ?
C23 Fe2 C25 C26 -152.58(17) . . . . ?
C27 Fe2 C25 C26 -36.82(6) . . . . ?
C21 Fe2 C25 C26 98.85(7) . . . . ?
C22 Fe2 C25 C26 68.01(13) . . . . ?
C19 Fe2 C25 C24 -56.85(8) . . . . ?
C20 Fe2 C25 C24 -98.24(7) . . . . ?
C28 Fe2 C25 C24 40.00(7) . . . . ?
C23 Fe2 C25 C24 -32.0(2) . . . . ?
C27 Fe2 C25 C24 83.72(7) . . . . ?
C21 Fe2 C25 C24 -140.61(7) . . . . ?
C22 Fe2 C25 C24 -171.45(11) . . . . ?
C26 Fe2 C25 C24 120.54(9) . . . . ?
C24 C25 C26 C27 1.31(12) . . . . ?
Fe2 C25 C26 C27 58.86(8) . . . . ?
C24 C25 C26 Fe2 -57.54(7) . . . . ?
C19 Fe2 C26 C27 -111.05(18) . . . . ?
C24 Fe2 C26 C27 -82.02(8) . . . . ?
C20 Fe2 C26 C27 -176.89(8) . . . . ?
C28 Fe2 C26 C27 -37.05(8) . . . . ?
C23 Fe2 C26 C27 45.95(12) . . . . ?
C25 Fe2 C26 C27 -119.79(9) . . . . ?
C21 Fe2 C26 C27 137.39(8) . . . . ?
C22 Fe2 C26 C27 91.75(8) . . . . ?
C19 Fe2 C26 C25 8.73(19) . . . . ?
C24 Fe2 C26 C25 37.77(5) . . . . ?
C20 Fe2 C26 C25 -57.11(8) . . . . ?
C28 Fe2 C26 C25 82.74(6) . . . . ?
C23 Fe2 C26 C25 165.73(8) . . . . ?
C27 Fe2 C26 C25 119.79(9) . . . . ?
C21 Fe2 C26 C25 -102.82(7) . . . . ?
C22 Fe2 C26 C25 -148.46(6) . . . . ?
C25 C26 C27 C28 -0.42(13) . . . . ?
Fe2 C26 C27 C28 57.80(8) . . . . ?
C25 C26 C27 Fe2 -58.23(8) . . . . ?
C19 Fe2 C27 C26 157.59(8) . . . . ?
C24 Fe2 C27 C26 82.54(8) . . . . ?
C20 Fe2 C27 C26 20.4(5) . . . . ?
C28 Fe2 C27 C26 120.61(11) . . . . ?
C23 Fe2 C27 C26 -157.43(7) . . . . ?
C25 Fe2 C27 C26 37.49(7) . . . . ?
C21 Fe2 C27 C26 -69.69(11) . . . . ?
C22 Fe2 C27 C26 -112.16(8) . . . . ?
C19 Fe2 C27 C28 36.98(11) . . . . ?
C24 Fe2 C27 C28 -38.08(6) . . . . ?
C20 Fe2 C27 C28 -100.2(4) . . . . ?
C23 Fe2 C27 C28 81.96(8) . . . . ?
C25 Fe2 C27 C28 -83.12(7) . . . . ?
C21 Fe2 C27 C28 169.69(7) . . . . ?
C22 Fe2 C27 C28 127.22(7) . . . . ?
C26 Fe2 C27 C28 -120.61(11) . . . . ?
C26 C27 C28 C24 -0.63(13) . . . . ?
Fe2 C27 C28 C24 58.47(7) . . . . ?
C26 C27 C28 Fe2 -59.10(8) . . . . ?
C25 C24 C28 C27 1.39(11) . . . . ?
P4 C24 C28 C27 -158.00(8) . . . . ?
Fe2 C24 C28 C27 -59.94(8) . . . . ?
C25 C24 C28 Fe2 61.33(6) . . . . ?
P4 C24 C28 Fe2 -98.06(8) . . . . ?
C19 Fe2 C28 C27 -157.88(7) . . . . ?
C24 Fe2 C28 C27 119.98(9) . . . . ?
C20 Fe2 C28 C27 170.13(7) . . . . ?
C23 Fe2 C28 C27 -114.49(7) . . . . ?
C25 Fe2 C28 C27 79.99(7) . . . . ?
C21 Fe2 C28 C27 -95.4(5) . . . . ?
C22 Fe2 C28 C27 -80.29(9) . . . . ?
C26 Fe2 C28 C27 36.35(7) . . . . ?
C19 Fe2 C28 C24 82.14(6) . . . . ?
C20 Fe2 C28 C24 50.14(9) . . . . ?
C23 Fe2 C28 C24 125.53(7) . . . . ?
C25 Fe2 C28 C24 -40.00(6) . . . . ?
C27 Fe2 C28 C24 -119.98(9) . . . . ?
C21 Fe2 C28 C24 144.7(5) . . . . ?
C22 Fe2 C28 C24 159.73(7) . . . . ?
C26 Fe2 C28 C24 -83.63(7) . . . . ?
C31 N3 C29 C30 -69.44(15) . . . . ?
P3 N3 C29 C30 101.61(12) . . . . ?
C29 N3 C31 C32 -73.64(14) . . . . ?
P3 N3 C31 C32 116.26(11) . . . . ?
C135 N4 C33 C34 -60.3(2) . . . . ?
C35 N4 C33 C34 -83.7(2) . . . . ?
C133 N4 C33 C34 -66.1(7) . . . . ?
P4 N4 C33 C34 124.83(16) . . . . ?
C135 N4 C133 C134 -53.6(2) . . . . ?
C35 N4 C133 C134 -75.0(2) . . . . ?
C33 N4 C133 C134 121.2(7) . . . . ?
P4 N4 C133 C134 133.70(18) . . . . ?
C135 N4 C35 C36 178.9(4) . . . . ?
C33 N4 C35 C36 -73.4(2) . . . . ?
C133 N4 C35 C36 -76.9(2) . . . . ?
P4 N4 C35 C36 79.40(19) . . . . ?
C35 N4 C135 C136 32.3(3) . . . . ?
C33 N4 C135 C136 -52.5(3) . . . . ?
C133 N4 C135 C136 -51.3(3) . . . . ?
P4 N4 C135 C136 122.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_ishizu05
_database_code_depnum_ccdc_archive 'CCDC 1506726'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 Cr Fe N2 O5 P2'
_chemical_formula_weight         582.26

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.762(3)
_cell_length_b                   10.976(4)
_cell_length_c                   22.401(6)
_cell_angle_alpha                90.47(3)
_cell_angle_beta                 92.30(2)
_cell_angle_gamma                91.95(2)
_cell_volume                     2642.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    32
_cell_measurement_theta_min      15.5
_cell_measurement_theta_max      17.4

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAC Science MXC k'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12633
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    17.7104
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.53
_reflns_number_total             12132
_reflns_number_gt                8618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crystan-GM(Mac Science)'
_computing_cell_refinement       'Crystan-GM(Mac Science)'
_computing_data_reduction        'Crystan-GM(Mac Science)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12132
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.23897(5) 0.76646(5) 0.28216(2) 0.04949(15) Uani 1 1 d . . .
P1 P -0.33425(7) 0.76174(8) 0.14310(4) 0.0398(2) Uani 1 1 d . . .
P2 P -0.25911(9) 0.95190(9) 0.17371(5) 0.0498(2) Uani 1 1 d . . .
N1 N -0.4849(3) 0.8021(3) 0.12815(15) 0.0525(7) Uani 1 1 d . . .
N2 N -0.1595(3) 1.0080(3) 0.12521(17) 0.0619(9) Uani 1 1 d . . .
C1 C -0.3524(3) 0.6953(3) 0.21635(16) 0.0418(7) Uani 1 1 d . . .
C2 C -0.4234(3) 0.7474(4) 0.26218(17) 0.0500(8) Uani 1 1 d . . .
H1 H -0.4785 0.8104 0.2575 0.060 Uiso 1 1 calc R . .
C3 C -0.3944(4) 0.6853(4) 0.31640(19) 0.0585(10) Uani 1 1 d . . .
H2 H -0.4270 0.7013 0.3534 0.070 Uiso 1 1 calc R . .
C4 C -0.3077(4) 0.5951(4) 0.30428(18) 0.0538(9) Uani 1 1 d . . .
H3 H -0.2740 0.5410 0.3317 0.065 Uiso 1 1 calc R . .
C5 C -0.2814(3) 0.6019(3) 0.24319(17) 0.0483(8) Uani 1 1 d . . .
H4 H -0.2266 0.5532 0.2236 0.058 Uiso 1 1 calc R . .
C6 C -0.1658(4) 0.9094(4) 0.23952(19) 0.0559(9) Uani 1 1 d . . .
C7 C -0.2070(5) 0.9481(5) 0.2972(2) 0.0782(14) Uani 1 1 d . . .
H5 H -0.2660 1.0062 0.3038 0.094 Uiso 1 1 calc R . .
C8 C -0.1419(7) 0.8824(6) 0.3417(3) 0.102(2) Uani 1 1 d . . .
H6 H -0.1518 0.8886 0.3826 0.123 Uiso 1 1 calc R . .
C9 C -0.0609(5) 0.8071(6) 0.3137(3) 0.0922(19) Uani 1 1 d . . .
H7 H -0.0062 0.7554 0.3332 0.111 Uiso 1 1 calc R . .
C10 C -0.0740(4) 0.8208(5) 0.2504(2) 0.0685(12) Uani 1 1 d . . .
H8 H -0.0308 0.7797 0.2217 0.082 Uiso 1 1 calc R . .
C11 C -0.5807(4) 0.7019(4) 0.1276(2) 0.0673(12) Uani 1 1 d . . .
H9 H -0.5520 0.6378 0.1537 0.081 Uiso 1 1 calc R . .
H10 H -0.5904 0.6682 0.0874 0.081 Uiso 1 1 calc R . .
C12 C -0.7050(4) 0.7412(6) 0.1471(4) 0.112(2) Uani 1 1 d . . .
H11 H -0.6937 0.7918 0.1822 0.168 Uiso 1 1 calc R . .
H12 H -0.7559 0.6706 0.1559 0.168 Uiso 1 1 calc R . .
H13 H -0.7449 0.7865 0.1157 0.168 Uiso 1 1 calc R . .
C13 C -0.4998(4) 0.8896(4) 0.0789(2) 0.0640(11) Uani 1 1 d . . .
H14 H -0.5447 0.8491 0.0456 0.077 Uiso 1 1 calc R . .
H15 H -0.4181 0.9144 0.0657 0.077 Uiso 1 1 calc R . .
C14 C -0.5669(6) 1.0000(5) 0.0956(3) 0.0919(17) Uani 1 1 d . . .
H16 H -0.6532 0.9787 0.1000 0.138 Uiso 1 1 calc R . .
H17 H -0.5591 1.0599 0.0648 0.138 Uiso 1 1 calc R . .
H18 H -0.5317 1.0328 0.1326 0.138 Uiso 1 1 calc R . .
C15 C -0.0328(4) 0.9689(4) 0.1187(2) 0.0644(11) Uani 1 1 d . . .
H19 H -0.0124 0.9754 0.0771 0.077 Uiso 1 1 calc R . .
H20 H -0.0290 0.8837 0.1296 0.077 Uiso 1 1 calc R . .
C16 C 0.0643(5) 1.0416(6) 0.1564(3) 0.0898(17) Uani 1 1 d . . .
H21 H 0.0638 1.1256 0.1449 0.135 Uiso 1 1 calc R . .
H22 H 0.1450 1.0100 0.1504 0.135 Uiso 1 1 calc R . .
H23 H 0.0455 1.0351 0.1978 0.135 Uiso 1 1 calc R . .
C17 C -0.1913(6) 1.1250(7) 0.0962(4) 0.134(3) Uani 1 1 d . . .
H24 H -0.2679 1.1503 0.1133 0.161 Uiso 1 1 calc R . .
H25 H -0.1271 1.1845 0.1093 0.161 Uiso 1 1 calc R . .
C18 C -0.2056(10) 1.1362(10) 0.0399(5) 0.181(5) Uani 1 1 d . . .
H26 H -0.1441 1.0906 0.0204 0.271 Uiso 1 1 calc R . .
H27 H -0.1964 1.2207 0.0297 0.271 Uiso 1 1 calc R . .
H28 H -0.2872 1.1059 0.0272 0.271 Uiso 1 1 calc R . .
Fe2 Fe 0.28364(5) 0.03285(4) 0.39847(2) 0.04153(14) Uani 1 1 d . . .
P3 P 0.18346(7) 0.30611(7) 0.38010(4) 0.03367(18) Uani 1 1 d . . .
P4 P 0.22318(8) 0.21310(8) 0.29019(4) 0.03923(19) Uani 1 1 d . . .
N3 N 0.0258(2) 0.3123(3) 0.36613(14) 0.0452(7) Uani 1 1 d . . .
N4 N 0.3109(3) 0.3012(3) 0.24715(14) 0.0512(7) Uani 1 1 d . . .
C19 C 0.1858(3) 0.1733(3) 0.42756(15) 0.0403(7) Uani 1 1 d . . .
C20 C 0.1053(3) 0.0662(3) 0.41875(19) 0.0513(9) Uani 1 1 d . . .
H29 H 0.0355 0.0595 0.3929 0.062 Uiso 1 1 calc R . .
C21 C 0.1508(4) -0.0268(4) 0.4561(2) 0.0635(11) Uani 1 1 d . . .
H30 H 0.1160 -0.1051 0.4591 0.076 Uiso 1 1 calc R . .
C22 C 0.2588(5) 0.0197(4) 0.48830(19) 0.0630(11) Uani 1 1 d . . .
H31 H 0.3070 -0.0228 0.5159 0.076 Uiso 1 1 calc R . .
C23 C 0.2801(4) 0.1426(3) 0.47089(17) 0.0506(9) Uani 1 1 d . . .
H32 H 0.3448 0.1944 0.4853 0.061 Uiso 1 1 calc R . .
C24 C 0.3241(3) 0.0951(3) 0.31746(15) 0.0414(7) Uani 1 1 d . . .
C25 C 0.2775(4) -0.0288(3) 0.31336(18) 0.0531(9) Uani 1 1 d . . .
H33 H 0.2062 -0.0556 0.2916 0.064 Uiso 1 1 calc R . .
C26 C 0.3557(4) -0.1028(3) 0.3470(2) 0.0623(11) Uani 1 1 d . . .
H34 H 0.3460 -0.1868 0.3510 0.075 Uiso 1 1 calc R . .
C27 C 0.4522(4) -0.0284(4) 0.3739(2) 0.0631(11) Uani 1 1 d . . .
H35 H 0.5164 -0.0547 0.3992 0.076 Uiso 1 1 calc R . .
C28 C 0.4343(3) 0.0932(3) 0.35573(19) 0.0507(9) Uani 1 1 d . . .
H36 H 0.4852 0.1604 0.3667 0.061 Uiso 1 1 calc R . .
C29 C -0.0494(4) 0.3286(4) 0.4187(2) 0.0641(11) Uani 1 1 d . . .
H37 H -0.0636 0.4147 0.4241 0.077 Uiso 1 1 calc R . .
H38 H -0.0032 0.3011 0.4538 0.077 Uiso 1 1 calc R . .
C30 C -0.1739(4) 0.2597(5) 0.4137(3) 0.0828(16) Uani 1 1 d . . .
H39 H -0.2239 0.2926 0.3817 0.124 Uiso 1 1 calc R . .
H40 H -0.2157 0.2678 0.4505 0.124 Uiso 1 1 calc R . .
H41 H -0.1609 0.1751 0.4059 0.124 Uiso 1 1 calc R . .
C31 C -0.0117(3) 0.3847(4) 0.3145(2) 0.0562(10) Uani 1 1 d . . .
H42 H 0.0622 0.4126 0.2945 0.067 Uiso 1 1 calc R . .
H43 H -0.0533 0.4561 0.3283 0.067 Uiso 1 1 calc R . .
C32 C -0.0973(5) 0.3159(5) 0.2700(3) 0.0828(15) Uani 1 1 d . . .
H44 H -0.0597 0.2417 0.2584 0.124 Uiso 1 1 calc R . .
H45 H -0.1115 0.3652 0.2353 0.124 Uiso 1 1 calc R . .
H46 H -0.1752 0.2970 0.2878 0.124 Uiso 1 1 calc R . .
C33 C 0.4440(4) 0.3299(4) 0.2566(2) 0.0618(10) Uani 1 1 d . . .
H47 H 0.4633 0.3347 0.2992 0.074 Uiso 1 1 calc R . .
H48 H 0.4622 0.4097 0.2401 0.074 Uiso 1 1 calc R . .
C34 C 0.5284(4) 0.2391(5) 0.2290(3) 0.0789(14) Uani 1 1 d . . .
H49 H 0.5100 0.1593 0.2443 0.118 Uiso 1 1 calc R . .
H50 H 0.6136 0.2621 0.2389 0.118 Uiso 1 1 calc R . .
H51 H 0.5149 0.2383 0.1864 0.118 Uiso 1 1 calc R . .
C35 C 0.2434(5) 0.3641(4) 0.1982(2) 0.0727(13) Uani 1 1 d . . .
H52 H 0.1553 0.3432 0.1999 0.087 Uiso 1 1 calc R . .
H53 H 0.2539 0.4514 0.2045 0.087 Uiso 1 1 calc R . .
C36 C 0.2848(6) 0.3336(6) 0.1384(2) 0.0936(17) Uani 1 1 d . . .
H54 H 0.3707 0.3585 0.1354 0.140 Uiso 1 1 calc R . .
H55 H 0.2354 0.3752 0.1089 0.140 Uiso 1 1 calc R . .
H56 H 0.2754 0.2472 0.1318 0.140 Uiso 1 1 calc R . .
Cr1 Cr -0.24524(5) 0.63168(5) 0.06975(3) 0.04779(16) Uani 1 1 d . . .
O1 O -0.1322(5) 0.8317(4) -0.00539(18) 0.1102(16) Uani 1 1 d . . .
O2 O -0.4691(4) 0.6469(4) -0.01570(17) 0.1003(13) Uani 1 1 d . . .
O3 O -0.3695(4) 0.4167(4) 0.12933(18) 0.1004(13) Uani 1 1 d . . .
O4 O -0.0092(3) 0.5941(5) 0.1450(2) 0.1029(14) Uani 1 1 d . . .
O5 O -0.1472(4) 0.4542(4) -0.01756(19) 0.1067(14) Uani 1 1 d . . .
C37 C -0.1735(5) 0.7618(4) 0.0257(2) 0.0684(12) Uani 1 1 d . . .
C38 C -0.3872(4) 0.6442(4) 0.0177(2) 0.0656(11) Uani 1 1 d . . .
C39 C -0.3237(4) 0.4987(4) 0.1074(2) 0.0637(11) Uani 1 1 d . . .
C40 C -0.0987(4) 0.6121(4) 0.1169(2) 0.0634(11) Uani 1 1 d . . .
C41 C -0.1849(5) 0.5233(4) 0.0148(2) 0.0686(12) Uani 1 1 d . . .
Cr2 Cr 0.28966(5) 0.48977(4) 0.41783(2) 0.03758(14) Uani 1 1 d . . .
O6 O 0.2940(4) 0.5949(3) 0.29379(15) 0.0780(9) Uani 1 1 d . . .
O7 O 0.0573(3) 0.6354(3) 0.42963(17) 0.0777(10) Uani 1 1 d . . .
O8 O 0.2540(3) 0.4035(3) 0.54442(14) 0.0717(8) Uani 1 1 d . . .
O9 O 0.5442(3) 0.3825(3) 0.41006(15) 0.0693(8) Uani 1 1 d . . .
O10 O 0.4345(3) 0.7131(3) 0.46297(15) 0.0707(9) Uani 1 1 d . . .
C42 C 0.2947(4) 0.5494(3) 0.33900(18) 0.0503(9) Uani 1 1 d . . .
C43 C 0.1421(4) 0.5762(3) 0.42487(18) 0.0511(9) Uani 1 1 d . . .
C44 C 0.2686(3) 0.4332(3) 0.49605(17) 0.0447(8) Uani 1 1 d . . .
C45 C 0.4462(3) 0.4177(3) 0.41254(17) 0.0478(8) Uani 1 1 d . . .
C46 C 0.3778(4) 0.6289(3) 0.44666(18) 0.0503(8) 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 C6 1.999(4) . ?
Fe1 C1 2.012(4) . ?
Fe1 C10 2.012(4) . ?
Fe1 C2 2.021(4) . ?
Fe1 C5 2.030(4) . ?
Fe1 C7 2.035(5) . ?
Fe1 C3 2.048(4) . ?
Fe1 C9 2.049(5) . ?
Fe1 C8 2.063(5) . ?
Fe1 C4 2.069(4) . ?
P1 N1 1.716(3) . ?
P1 C1 1.816(4) . ?
P1 P2 2.3017(15) . ?
P1 Cr1 2.4160(13) . ?
P2 N2 1.664(3) . ?
P2 C6 1.823(4) . ?
N1 C13 1.476(5) . ?
N1 C11 1.480(5) . ?
N2 C15 1.456(6) . ?
N2 C17 1.487(7) . ?
C1 C5 1.422(5) . ?
C1 C2 1.431(5) . ?
C2 C3 1.427(5) . ?
C2 H1 0.9300 . ?
C3 C4 1.416(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.410(5) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C10 1.426(6) . ?
C6 C7 1.447(6) . ?
C7 C8 1.412(9) . ?
C7 H5 0.9300 . ?
C8 C9 1.385(9) . ?
C8 H6 0.9300 . ?
C9 C10 1.430(7) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C11 C12 1.500(6) . ?
C11 H9 0.9700 . ?
C11 H10 0.9700 . ?
C12 H11 0.9600 . ?
C12 H12 0.9600 . ?
C12 H13 0.9600 . ?
C13 C14 1.484(7) . ?
C13 H14 0.9700 . ?
C13 H15 0.9700 . ?
C14 H16 0.9600 . ?
C14 H17 0.9600 . ?
C14 H18 0.9600 . ?
C15 C16 1.518(7) . ?
C15 H19 0.9700 . ?
C15 H20 0.9700 . ?
C16 H21 0.9600 . ?
C16 H22 0.9600 . ?
C16 H23 0.9600 . ?
C17 C18 1.272(11) . ?
C17 H24 0.9700 . ?
C17 H25 0.9700 . ?
C18 H26 0.9600 . ?
C18 H27 0.9600 . ?
C18 H28 0.9600 . ?
Fe2 C24 2.003(3) . ?
Fe2 C28 2.011(4) . ?
Fe2 C19 2.015(3) . ?
Fe2 C23 2.015(4) . ?
Fe2 C25 2.016(4) . ?
Fe2 C20 2.035(4) . ?
Fe2 C22 2.046(4) . ?
Fe2 C27 2.050(4) . ?
Fe2 C21 2.058(4) . ?
Fe2 C26 2.067(4) . ?
P3 N3 1.717(3) . ?
P3 C19 1.811(3) . ?
P3 P4 2.3123(14) . ?
P3 Cr2 2.4130(12) . ?
P4 N4 1.668(3) . ?
P4 C24 1.813(3) . ?
N3 C31 1.461(5) . ?
N3 C29 1.468(5) . ?
N4 C33 1.463(5) . ?
N4 C35 1.479(5) . ?
C19 C23 1.427(5) . ?
C19 C20 1.445(5) . ?
C20 C21 1.413(6) . ?
C20 H29 0.9300 . ?
C21 C22 1.421(7) . ?
C21 H30 0.9300 . ?
C22 C23 1.420(5) . ?
C22 H31 0.9300 . ?
C23 H32 0.9300 . ?
C24 C25 1.434(5) . ?
C24 C28 1.436(5) . ?
C25 C26 1.393(6) . ?
C25 H33 0.9300 . ?
C26 C27 1.412(6) . ?
C26 H34 0.9300 . ?
C27 C28 1.416(5) . ?
C27 H35 0.9300 . ?
C28 H36 0.9300 . ?
C29 C30 1.515(6) . ?
C29 H37 0.9700 . ?
C29 H38 0.9700 . ?
C30 H39 0.9600 . ?
C30 H40 0.9600 . ?
C30 H41 0.9600 . ?
C31 C32 1.510(6) . ?
C31 H42 0.9700 . ?
C31 H43 0.9700 . ?
C32 H44 0.9600 . ?
C32 H45 0.9600 . ?
C32 H46 0.9600 . ?
C33 C34 1.515(6) . ?
C33 H47 0.9700 . ?
C33 H48 0.9700 . ?
C34 H49 0.9600 . ?
C34 H50 0.9600 . ?
C34 H51 0.9600 . ?
C35 C36 1.469(7) . ?
C35 H52 0.9700 . ?
C35 H53 0.9700 . ?
C36 H54 0.9600 . ?
C36 H55 0.9600 . ?
C36 H56 0.9600 . ?
Cr1 C41 1.855(5) . ?
Cr1 C40 1.882(5) . ?
Cr1 C39 1.884(4) . ?
Cr1 C38 1.895(5) . ?
Cr1 C37 1.902(5) . ?
O1 C37 1.132(5) . ?
O2 C38 1.133(5) . ?
O3 C39 1.136(5) . ?
O4 C40 1.153(6) . ?
O5 C41 1.141(5) . ?
Cr2 C46 1.867(4) . ?
Cr2 C44 1.884(4) . ?
Cr2 C43 1.889(4) . ?
Cr2 C42 1.891(4) . ?
Cr2 C45 1.893(4) . ?
O6 C42 1.132(5) . ?
O7 C43 1.146(5) . ?
O8 C44 1.149(5) . ?
O9 C45 1.138(4) . ?
O10 C46 1.140(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C1 99.74(15) . . ?
C6 Fe1 C10 41.64(18) . . ?
C1 Fe1 C10 110.83(18) . . ?
C6 Fe1 C2 110.41(16) . . ?
C1 Fe1 C2 41.58(15) . . ?
C10 Fe1 C2 144.27(17) . . ?
C6 Fe1 C5 124.20(17) . . ?
C1 Fe1 C5 41.19(14) . . ?
C10 Fe1 C5 105.72(19) . . ?
C2 Fe1 C5 69.07(16) . . ?
C6 Fe1 C7 42.04(18) . . ?
C1 Fe1 C7 124.5(2) . . ?
C10 Fe1 C7 69.6(2) . . ?
C2 Fe1 C7 105.1(2) . . ?
C5 Fe1 C7 163.65(19) . . ?
C6 Fe1 C3 147.16(17) . . ?
C1 Fe1 C3 69.25(16) . . ?
C10 Fe1 C3 171.03(18) . . ?
C2 Fe1 C3 41.04(16) . . ?
C5 Fe1 C3 68.13(16) . . ?
C7 Fe1 C3 118.2(2) . . ?
C6 Fe1 C9 69.1(2) . . ?
C1 Fe1 C9 148.2(2) . . ?
C10 Fe1 C9 41.2(2) . . ?
C2 Fe1 C9 169.9(3) . . ?
C5 Fe1 C9 120.0(3) . . ?
C7 Fe1 C9 67.4(3) . . ?
C3 Fe1 C9 135.4(2) . . ?
C6 Fe1 C8 69.5(2) . . ?
C1 Fe1 C8 164.7(2) . . ?
C10 Fe1 C8 68.8(3) . . ?
C2 Fe1 C8 130.6(3) . . ?
C5 Fe1 C8 154.1(3) . . ?
C7 Fe1 C8 40.3(3) . . ?
C3 Fe1 C8 113.7(2) . . ?
C9 Fe1 C8 39.4(3) . . ?
C6 Fe1 C4 164.36(17) . . ?
C1 Fe1 C4 68.79(15) . . ?
C10 Fe1 C4 130.94(19) . . ?
C2 Fe1 C4 68.58(16) . . ?
C5 Fe1 C4 40.25(15) . . ?
C7 Fe1 C4 153.45(19) . . ?
C3 Fe1 C4 40.22(16) . . ?
C9 Fe1 C4 114.8(2) . . ?
C8 Fe1 C4 123.8(2) . . ?
N1 P1 C1 99.17(16) . . ?
N1 P1 P2 96.62(13) . . ?
C1 P1 P2 98.16(12) . . ?
N1 P1 Cr1 116.04(13) . . ?
C1 P1 Cr1 115.57(12) . . ?
P2 P1 Cr1 126.37(5) . . ?
N2 P2 C6 106.23(19) . . ?
N2 P2 P1 110.41(15) . . ?
C6 P2 P1 99.51(13) . . ?
C13 N1 C11 114.5(3) . . ?
C13 N1 P1 114.3(3) . . ?
C11 N1 P1 116.3(3) . . ?
C15 N2 C17 116.2(4) . . ?
C15 N2 P2 125.4(3) . . ?
C17 N2 P2 116.8(4) . . ?
C5 C1 C2 107.2(3) . . ?
C5 C1 P1 127.4(3) . . ?
C2 C1 P1 124.1(3) . . ?
C5 C1 Fe1 70.1(2) . . ?
C2 C1 Fe1 69.6(2) . . ?
P1 C1 Fe1 115.55(16) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Fe1 70.5(2) . . ?
C1 C2 Fe1 68.9(2) . . ?
C3 C2 H1 126.2 . . ?
C1 C2 H1 126.2 . . ?
Fe1 C2 H1 126.0 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 Fe1 70.7(2) . . ?
C2 C3 Fe1 68.5(2) . . ?
C4 C3 H2 125.8 . . ?
C2 C3 H2 125.8 . . ?
Fe1 C3 H2 126.6 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 68.4(2) . . ?
C3 C4 Fe1 69.1(2) . . ?
C5 C4 H3 126.1 . . ?
C3 C4 H3 126.1 . . ?
Fe1 C4 H3 128.0 . . ?
C4 C5 C1 109.0(3) . . ?
C4 C5 Fe1 71.4(2) . . ?
C1 C5 Fe1 68.7(2) . . ?
C4 C5 H4 125.5 . . ?
C1 C5 H4 125.5 . . ?
Fe1 C5 H4 126.0 . . ?
C10 C6 C7 107.0(4) . . ?
C10 C6 P2 133.8(4) . . ?
C7 C6 P2 117.4(4) . . ?
C10 C6 Fe1 69.7(2) . . ?
C7 C6 Fe1 70.3(3) . . ?
P2 C6 Fe1 112.97(19) . . ?
C8 C7 C6 108.1(5) . . ?
C8 C7 Fe1 70.9(3) . . ?
C6 C7 Fe1 67.7(2) . . ?
C8 C7 H5 125.9 . . ?
C6 C7 H5 125.9 . . ?
Fe1 C7 H5 127.0 . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 Fe1 68.8(3) . . ?
C9 C8 H6 125.9 . . ?
C7 C8 H6 125.9 . . ?
Fe1 C8 H6 127.1 . . ?
C8 C9 C10 109.7(5) . . ?
C8 C9 Fe1 70.9(3) . . ?
C10 C9 Fe1 68.0(2) . . ?
C8 C9 H7 125.1 . . ?
C10 C9 H7 125.1 . . ?
Fe1 C9 H7 127.6 . . ?
C6 C10 C9 107.0(5) . . ?
C6 C10 Fe1 68.7(2) . . ?
C9 C10 Fe1 70.8(3) . . ?
C6 C10 H8 126.5 . . ?
C9 C10 H8 126.5 . . ?
Fe1 C10 H8 125.6 . . ?
N1 C11 C12 113.5(4) . . ?
N1 C11 H9 108.9 . . ?
C12 C11 H9 108.9 . . ?
N1 C11 H10 108.9 . . ?
C12 C11 H10 108.9 . . ?
H9 C11 H10 107.7 . . ?
C11 C12 H11 109.5 . . ?
C11 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C11 C12 H13 109.5 . . ?
H11 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
N1 C13 C14 113.6(4) . . ?
N1 C13 H14 108.8 . . ?
C14 C13 H14 108.8 . . ?
N1 C13 H15 108.8 . . ?
C14 C13 H15 108.8 . . ?
H14 C13 H15 107.7 . . ?
C13 C14 H16 109.5 . . ?
C13 C14 H17 109.5 . . ?
H16 C14 H17 109.5 . . ?
C13 C14 H18 109.5 . . ?
H16 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
N2 C15 C16 114.1(4) . . ?
N2 C15 H19 108.7 . . ?
C16 C15 H19 108.7 . . ?
N2 C15 H20 108.7 . . ?
C16 C15 H20 108.7 . . ?
H19 C15 H20 107.6 . . ?
C15 C16 H21 109.5 . . ?
C15 C16 H22 109.5 . . ?
H21 C16 H22 109.5 . . ?
C15 C16 H23 109.5 . . ?
H21 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
C18 C17 N2 123.0(10) . . ?
C18 C17 H24 106.6 . . ?
N2 C17 H24 106.6 . . ?
C18 C17 H25 106.6 . . ?
N2 C17 H25 106.6 . . ?
H24 C17 H25 106.5 . . ?
C17 C18 H26 109.5 . . ?
C17 C18 H27 109.5 . . ?
H26 C18 H27 109.5 . . ?
C17 C18 H28 109.5 . . ?
H26 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C24 Fe2 C28 41.92(15) . . ?
C24 Fe2 C19 99.34(13) . . ?
C28 Fe2 C19 110.90(14) . . ?
C24 Fe2 C23 122.64(14) . . ?
C28 Fe2 C23 104.12(17) . . ?
C19 Fe2 C23 41.47(15) . . ?
C24 Fe2 C25 41.81(15) . . ?
C28 Fe2 C25 69.26(17) . . ?
C19 Fe2 C25 124.30(15) . . ?
C23 Fe2 C25 162.55(15) . . ?
C24 Fe2 C20 111.83(15) . . ?
C28 Fe2 C20 145.80(15) . . ?
C19 Fe2 C20 41.80(13) . . ?
C23 Fe2 C20 69.36(17) . . ?
C25 Fe2 C20 106.55(17) . . ?
C24 Fe2 C22 163.31(16) . . ?
C28 Fe2 C22 129.09(19) . . ?
C19 Fe2 C22 69.44(15) . . ?
C23 Fe2 C22 40.94(15) . . ?
C25 Fe2 C22 154.88(17) . . ?
C20 Fe2 C22 68.53(19) . . ?
C24 Fe2 C27 69.61(16) . . ?
C28 Fe2 C27 40.79(16) . . ?
C19 Fe2 C27 147.52(16) . . ?
C23 Fe2 C27 118.17(19) . . ?
C25 Fe2 C27 67.99(18) . . ?
C20 Fe2 C27 170.66(17) . . ?
C22 Fe2 C27 112.94(19) . . ?
C24 Fe2 C21 148.42(17) . . ?
C28 Fe2 C21 169.43(18) . . ?
C19 Fe2 C21 69.28(15) . . ?
C23 Fe2 C21 68.68(17) . . ?
C25 Fe2 C21 119.88(18) . . ?
C20 Fe2 C21 40.38(16) . . ?
C22 Fe2 C21 40.50(19) . . ?
C27 Fe2 C21 134.87(18) . . ?
C24 Fe2 C26 69.07(15) . . ?
C28 Fe2 C26 68.25(17) . . ?
C19 Fe2 C26 164.10(17) . . ?
C23 Fe2 C26 154.18(17) . . ?
C25 Fe2 C26 39.88(17) . . ?
C20 Fe2 C26 130.99(17) . . ?
C22 Fe2 C26 124.18(17) . . ?
C27 Fe2 C26 40.11(18) . . ?
C21 Fe2 C26 114.66(18) . . ?
N3 P3 C19 99.09(15) . . ?
N3 P3 P4 95.17(11) . . ?
C19 P3 P4 98.94(11) . . ?
N3 P3 Cr2 116.94(11) . . ?
C19 P3 Cr2 117.42(12) . . ?
P4 P3 Cr2 124.29(5) . . ?
N4 P4 C24 105.49(16) . . ?
N4 P4 P3 112.52(13) . . ?
C24 P4 P3 99.26(12) . . ?
C31 N3 C29 114.6(3) . . ?
C31 N3 P3 115.2(2) . . ?
C29 N3 P3 115.8(3) . . ?
C33 N4 C35 117.8(3) . . ?
C33 N4 P4 126.3(3) . . ?
C35 N4 P4 115.7(3) . . ?
C23 C19 C20 106.8(3) . . ?
C23 C19 P3 127.4(3) . . ?
C20 C19 P3 124.6(3) . . ?
C23 C19 Fe2 69.3(2) . . ?
C20 C19 Fe2 69.9(2) . . ?
P3 C19 Fe2 115.94(17) . . ?
C21 C20 C19 108.2(4) . . ?
C21 C20 Fe2 70.7(2) . . ?
C19 C20 Fe2 68.35(19) . . ?
C21 C20 H29 125.9 . . ?
C19 C20 H29 125.9 . . ?
Fe2 C20 H29 126.6 . . ?
C20 C21 C22 108.4(3) . . ?
C20 C21 Fe2 68.9(2) . . ?
C22 C21 Fe2 69.3(2) . . ?
C20 C21 H30 125.8 . . ?
C22 C21 H30 125.8 . . ?
Fe2 C21 H30 127.6 . . ?
C23 C22 C21 108.0(4) . . ?
C23 C22 Fe2 68.4(2) . . ?
C21 C22 Fe2 70.2(3) . . ?
C23 C22 H31 126.0 . . ?
C21 C22 H31 126.0 . . ?
Fe2 C22 H31 127.0 . . ?
C22 C23 C19 108.7(4) . . ?
C22 C23 Fe2 70.7(2) . . ?
C19 C23 Fe2 69.2(2) . . ?
C22 C23 H32 125.7 . . ?
C19 C23 H32 125.7 . . ?
Fe2 C23 H32 126.0 . . ?
C25 C24 C28 105.7(3) . . ?
C25 C24 P4 117.8(3) . . ?
C28 C24 P4 134.8(3) . . ?
C25 C24 Fe2 69.6(2) . . ?
C28 C24 Fe2 69.3(2) . . ?
P4 C24 Fe2 114.07(16) . . ?
C26 C25 C24 109.4(4) . . ?
C26 C25 Fe2 72.0(3) . . ?
C24 C25 Fe2 68.6(2) . . ?
C26 C25 H33 125.3 . . ?
C24 C25 H33 125.3 . . ?
Fe2 C25 H33 125.6 . . ?
C25 C26 C27 108.3(3) . . ?
C25 C26 Fe2 68.1(2) . . ?
C27 C26 Fe2 69.3(2) . . ?
C25 C26 H34 125.8 . . ?
C27 C26 H34 125.8 . . ?
Fe2 C26 H34 128.3 . . ?
C26 C27 C28 108.0(4) . . ?
C26 C27 Fe2 70.6(2) . . ?
C28 C27 Fe2 68.1(2) . . ?
C26 C27 H35 126.0 . . ?
C28 C27 H35 126.0 . . ?
Fe2 C27 H35 126.9 . . ?
C27 C28 C24 108.5(4) . . ?
C27 C28 Fe2 71.1(2) . . ?
C24 C28 Fe2 68.7(2) . . ?
C27 C28 H36 125.8 . . ?
C24 C28 H36 125.8 . . ?
Fe2 C28 H36 126.0 . . ?
N3 C29 C30 113.1(4) . . ?
N3 C29 H37 109.0 . . ?
C30 C29 H37 109.0 . . ?
N3 C29 H38 109.0 . . ?
C30 C29 H38 109.0 . . ?
H37 C29 H38 107.8 . . ?
C29 C30 H39 109.5 . . ?
C29 C30 H40 109.5 . . ?
H39 C30 H40 109.5 . . ?
C29 C30 H41 109.5 . . ?
H39 C30 H41 109.5 . . ?
H40 C30 H41 109.5 . . ?
N3 C31 C32 113.5(4) . . ?
N3 C31 H42 108.9 . . ?
C32 C31 H42 108.9 . . ?
N3 C31 H43 108.9 . . ?
C32 C31 H43 108.9 . . ?
H42 C31 H43 107.7 . . ?
C31 C32 H44 109.5 . . ?
C31 C32 H45 109.5 . . ?
H44 C32 H45 109.5 . . ?
C31 C32 H46 109.5 . . ?
H44 C32 H46 109.5 . . ?
H45 C32 H46 109.5 . . ?
N4 C33 C34 114.7(4) . . ?
N4 C33 H47 108.6 . . ?
C34 C33 H47 108.6 . . ?
N4 C33 H48 108.6 . . ?
C34 C33 H48 108.6 . . ?
H47 C33 H48 107.6 . . ?
C33 C34 H49 109.5 . . ?
C33 C34 H50 109.5 . . ?
H49 C34 H50 109.5 . . ?
C33 C34 H51 109.5 . . ?
H49 C34 H51 109.5 . . ?
H50 C34 H51 109.5 . . ?
C36 C35 N4 113.9(5) . . ?
C36 C35 H52 108.8 . . ?
N4 C35 H52 108.8 . . ?
C36 C35 H53 108.8 . . ?
N4 C35 H53 108.8 . . ?
H52 C35 H53 107.7 . . ?
C35 C36 H54 109.5 . . ?
C35 C36 H55 109.5 . . ?
H54 C36 H55 109.5 . . ?
C35 C36 H56 109.5 . . ?
H54 C36 H56 109.5 . . ?
H55 C36 H56 109.5 . . ?
C41 Cr1 C40 88.2(2) . . ?
C41 Cr1 C39 88.7(2) . . ?
C40 Cr1 C39 90.9(2) . . ?
C41 Cr1 C38 87.4(2) . . ?
C40 Cr1 C38 175.62(19) . . ?
C39 Cr1 C38 89.5(2) . . ?
C41 Cr1 C37 88.7(2) . . ?
C40 Cr1 C37 93.0(2) . . ?
C39 Cr1 C37 175.21(19) . . ?
C38 Cr1 C37 86.4(2) . . ?
C41 Cr1 P1 175.99(15) . . ?
C40 Cr1 P1 92.99(14) . . ?
C39 Cr1 P1 87.46(15) . . ?
C38 Cr1 P1 91.39(15) . . ?
C37 Cr1 P1 95.09(14) . . ?
O1 C37 Cr1 173.0(4) . . ?
O2 C38 Cr1 176.0(5) . . ?
O3 C39 Cr1 178.4(5) . . ?
O4 C40 Cr1 176.6(5) . . ?
O5 C41 Cr1 177.9(5) . . ?
C46 Cr2 C44 91.30(16) . . ?
C46 Cr2 C43 87.99(17) . . ?
C44 Cr2 C43 88.05(16) . . ?
C46 Cr2 C42 90.47(16) . . ?
C44 Cr2 C42 174.64(16) . . ?
C43 Cr2 C42 86.95(17) . . ?
C46 Cr2 C45 86.45(17) . . ?
C44 Cr2 C45 92.86(16) . . ?
C43 Cr2 C45 174.38(16) . . ?
C42 Cr2 C45 92.31(17) . . ?
C46 Cr2 P3 177.74(13) . . ?
C44 Cr2 P3 88.90(11) . . ?
C43 Cr2 P3 94.27(12) . . ?
C42 Cr2 P3 89.54(11) . . ?
C45 Cr2 P3 91.30(11) . . ?
O6 C42 Cr2 173.7(4) . . ?
O7 C43 Cr2 175.5(4) . . ?
O8 C44 Cr2 177.1(3) . . ?
O9 C45 Cr2 175.1(3) . . ?
O10 C46 Cr2 177.8(4) . . ?

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
N1 P1 P2 N2 -112.57(18) . . . . ?
C1 P1 P2 N2 147.13(18) . . . . ?
Cr1 P1 P2 N2 16.80(16) . . . . ?
N1 P1 P2 C6 136.04(18) . . . . ?
C1 P1 P2 C6 35.74(18) . . . . ?
Cr1 P1 P2 C6 -94.58(15) . . . . ?
C1 P1 N1 C13 164.0(3) . . . . ?
P2 P1 N1 C13 64.6(3) . . . . ?
Cr1 P1 N1 C13 -71.6(3) . . . . ?
C1 P1 N1 C11 -59.1(3) . . . . ?
P2 P1 N1 C11 -158.5(3) . . . . ?
Cr1 P1 N1 C11 65.3(3) . . . . ?
C6 P2 N2 C15 32.5(4) . . . . ?
P1 P2 N2 C15 -74.5(4) . . . . ?
C6 P2 N2 C17 -132.8(5) . . . . ?
P1 P2 N2 C17 120.2(5) . . . . ?
N1 P1 C1 C5 151.5(3) . . . . ?
P2 P1 C1 C5 -110.4(3) . . . . ?
Cr1 P1 C1 C5 26.7(4) . . . . ?
N1 P1 C1 C2 -43.1(3) . . . . ?
P2 P1 C1 C2 55.0(3) . . . . ?
Cr1 P1 C1 C2 -167.9(3) . . . . ?
N1 P1 C1 Fe1 -124.83(19) . . . . ?
P2 P1 C1 Fe1 -26.71(18) . . . . ?
Cr1 P1 C1 Fe1 110.40(16) . . . . ?
C6 Fe1 C1 C5 132.1(2) . . . . ?
C10 Fe1 C1 C5 90.3(2) . . . . ?
C2 Fe1 C1 C5 -118.1(3) . . . . ?
C7 Fe1 C1 C5 169.3(2) . . . . ?
C3 Fe1 C1 C5 -80.1(2) . . . . ?
C9 Fe1 C1 C5 66.3(4) . . . . ?
C8 Fe1 C1 C5 175.9(8) . . . . ?
C4 Fe1 C1 C5 -36.9(2) . . . . ?
C6 Fe1 C1 C2 -109.9(2) . . . . ?
C10 Fe1 C1 C2 -151.6(2) . . . . ?
C5 Fe1 C1 C2 118.1(3) . . . . ?
C7 Fe1 C1 C2 -72.7(3) . . . . ?
C3 Fe1 C1 C2 38.0(2) . . . . ?
C9 Fe1 C1 C2 -175.6(4) . . . . ?
C8 Fe1 C1 C2 -66.0(9) . . . . ?
C4 Fe1 C1 C2 81.2(2) . . . . ?
C6 Fe1 C1 P1 9.2(2) . . . . ?
C10 Fe1 C1 P1 -32.6(2) . . . . ?
C2 Fe1 C1 P1 119.0(3) . . . . ?
C5 Fe1 C1 P1 -122.9(3) . . . . ?
C7 Fe1 C1 P1 46.4(3) . . . . ?
C3 Fe1 C1 P1 157.0(2) . . . . ?
C9 Fe1 C1 P1 -56.6(4) . . . . ?
C8 Fe1 C1 P1 53.0(9) . . . . ?
C4 Fe1 C1 P1 -159.8(2) . . . . ?
C5 C1 C2 C3 0.2(4) . . . . ?
P1 C1 C2 C3 -167.8(3) . . . . ?
Fe1 C1 C2 C3 -60.1(3) . . . . ?
C5 C1 C2 Fe1 60.3(2) . . . . ?
P1 C1 C2 Fe1 -107.7(3) . . . . ?
C6 Fe1 C2 C3 -159.7(3) . . . . ?
C1 Fe1 C2 C3 118.8(3) . . . . ?
C10 Fe1 C2 C3 168.3(3) . . . . ?
C5 Fe1 C2 C3 80.3(3) . . . . ?
C7 Fe1 C2 C3 -115.8(3) . . . . ?
C9 Fe1 C2 C3 -74.5(11) . . . . ?
C8 Fe1 C2 C3 -79.7(3) . . . . ?
C4 Fe1 C2 C3 37.0(2) . . . . ?
C6 Fe1 C2 C1 81.5(2) . . . . ?
C10 Fe1 C2 C1 49.5(4) . . . . ?
C5 Fe1 C2 C1 -38.5(2) . . . . ?
C7 Fe1 C2 C1 125.4(2) . . . . ?
C3 Fe1 C2 C1 -118.8(3) . . . . ?
C9 Fe1 C2 C1 166.7(10) . . . . ?
C8 Fe1 C2 C1 161.5(3) . . . . ?
C4 Fe1 C2 C1 -81.8(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
Fe1 C2 C3 C4 -59.6(3) . . . . ?
C1 C2 C3 Fe1 59.1(3) . . . . ?
C6 Fe1 C3 C4 156.6(3) . . . . ?
C1 Fe1 C3 C4 81.3(3) . . . . ?
C10 Fe1 C3 C4 -10.9(14) . . . . ?
C2 Fe1 C3 C4 119.8(4) . . . . ?
C5 Fe1 C3 C4 37.0(2) . . . . ?
C7 Fe1 C3 C4 -159.7(3) . . . . ?
C9 Fe1 C3 C4 -74.2(4) . . . . ?
C8 Fe1 C3 C4 -114.9(3) . . . . ?
C6 Fe1 C3 C2 36.9(4) . . . . ?
C1 Fe1 C3 C2 -38.5(2) . . . . ?
C10 Fe1 C3 C2 -130.7(12) . . . . ?
C5 Fe1 C3 C2 -82.8(3) . . . . ?
C7 Fe1 C3 C2 80.5(3) . . . . ?
C9 Fe1 C3 C2 166.0(4) . . . . ?
C8 Fe1 C3 C2 125.3(3) . . . . ?
C4 Fe1 C3 C2 -119.8(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
Fe1 C3 C4 C5 -57.5(3) . . . . ?
C2 C3 C4 Fe1 58.3(3) . . . . ?
C6 Fe1 C4 C5 -6.8(7) . . . . ?
C1 Fe1 C4 C5 37.7(2) . . . . ?
C10 Fe1 C4 C5 -62.0(3) . . . . ?
C2 Fe1 C4 C5 82.5(2) . . . . ?
C7 Fe1 C4 C5 163.4(4) . . . . ?
C3 Fe1 C4 C5 120.3(3) . . . . ?
C9 Fe1 C4 C5 -107.9(3) . . . . ?
C8 Fe1 C4 C5 -152.2(3) . . . . ?
C6 Fe1 C4 C3 -127.1(6) . . . . ?
C1 Fe1 C4 C3 -82.5(3) . . . . ?
C10 Fe1 C4 C3 177.8(3) . . . . ?
C2 Fe1 C4 C3 -37.8(2) . . . . ?
C5 Fe1 C4 C3 -120.3(3) . . . . ?
C7 Fe1 C4 C3 43.1(6) . . . . ?
C9 Fe1 C4 C3 131.9(3) . . . . ?
C8 Fe1 C4 C3 87.5(4) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
Fe1 C4 C5 C1 -58.6(3) . . . . ?
C3 C4 C5 Fe1 58.0(3) . . . . ?
C2 C1 C5 C4 0.3(4) . . . . ?
P1 C1 C5 C4 167.7(3) . . . . ?
Fe1 C1 C5 C4 60.2(3) . . . . ?
C2 C1 C5 Fe1 -59.9(3) . . . . ?
P1 C1 C5 Fe1 107.5(3) . . . . ?
C6 Fe1 C5 C4 177.8(2) . . . . ?
C1 Fe1 C5 C4 -120.0(3) . . . . ?
C10 Fe1 C5 C4 136.2(2) . . . . ?
C2 Fe1 C5 C4 -81.2(2) . . . . ?
C7 Fe1 C5 C4 -153.0(7) . . . . ?
C3 Fe1 C5 C4 -36.9(2) . . . . ?
C9 Fe1 C5 C4 93.9(3) . . . . ?
C8 Fe1 C5 C4 62.5(5) . . . . ?
C6 Fe1 C5 C1 -62.2(3) . . . . ?
C10 Fe1 C5 C1 -103.9(2) . . . . ?
C2 Fe1 C5 C1 38.8(2) . . . . ?
C7 Fe1 C5 C1 -33.0(8) . . . . ?
C3 Fe1 C5 C1 83.0(2) . . . . ?
C9 Fe1 C5 C1 -146.1(2) . . . . ?
C8 Fe1 C5 C1 -177.5(5) . . . . ?
C4 Fe1 C5 C1 120.0(3) . . . . ?
N2 P2 C6 C10 -65.1(4) . . . . ?
P1 P2 C6 C10 49.5(4) . . . . ?
N2 P2 C6 C7 132.6(3) . . . . ?
P1 P2 C6 C7 -112.7(3) . . . . ?
N2 P2 C6 Fe1 -148.5(2) . . . . ?
P1 P2 C6 Fe1 -33.8(2) . . . . ?
C1 Fe1 C6 C10 -110.5(3) . . . . ?
C2 Fe1 C6 C10 -152.3(3) . . . . ?
C5 Fe1 C6 C10 -74.2(3) . . . . ?
C7 Fe1 C6 C10 117.6(4) . . . . ?
C3 Fe1 C6 C10 -177.1(3) . . . . ?
C9 Fe1 C6 C10 38.6(3) . . . . ?
C8 Fe1 C6 C10 80.8(4) . . . . ?
C4 Fe1 C6 C10 -68.9(7) . . . . ?
C1 Fe1 C6 C7 131.9(3) . . . . ?
C10 Fe1 C6 C7 -117.6(4) . . . . ?
C2 Fe1 C6 C7 90.2(3) . . . . ?
C5 Fe1 C6 C7 168.2(3) . . . . ?
C3 Fe1 C6 C7 65.3(4) . . . . ?
C9 Fe1 C6 C7 -79.0(4) . . . . ?
C8 Fe1 C6 C7 -36.8(4) . . . . ?
C4 Fe1 C6 C7 173.5(6) . . . . ?
C1 Fe1 C6 P2 19.6(2) . . . . ?
C10 Fe1 C6 P2 130.1(4) . . . . ?
C2 Fe1 C6 P2 -22.1(3) . . . . ?
C5 Fe1 C6 P2 55.9(3) . . . . ?
C7 Fe1 C6 P2 -112.3(4) . . . . ?
C3 Fe1 C6 P2 -47.0(4) . . . . ?
C9 Fe1 C6 P2 168.7(4) . . . . ?
C8 Fe1 C6 P2 -149.1(4) . . . . ?
C4 Fe1 C6 P2 61.2(7) . . . . ?
C10 C6 C7 C8 -0.8(5) . . . . ?
P2 C6 C7 C8 165.9(3) . . . . ?
Fe1 C6 C7 C8 59.6(3) . . . . ?
C10 C6 C7 Fe1 -60.4(3) . . . . ?
P2 C6 C7 Fe1 106.3(3) . . . . ?
C6 Fe1 C7 C8 -119.9(5) . . . . ?
C1 Fe1 C7 C8 177.3(4) . . . . ?
C10 Fe1 C7 C8 -80.9(4) . . . . ?
C2 Fe1 C7 C8 136.3(4) . . . . ?
C5 Fe1 C7 C8 -156.9(6) . . . . ?
C3 Fe1 C7 C8 94.1(4) . . . . ?
C9 Fe1 C7 C8 -36.5(4) . . . . ?
C4 Fe1 C7 C8 64.1(6) . . . . ?
C1 Fe1 C7 C6 -62.9(3) . . . . ?
C10 Fe1 C7 C6 38.9(3) . . . . ?
C2 Fe1 C7 C6 -103.9(3) . . . . ?
C5 Fe1 C7 C6 -37.0(8) . . . . ?
C3 Fe1 C7 C6 -146.0(3) . . . . ?
C9 Fe1 C7 C6 83.3(3) . . . . ?
C8 Fe1 C7 C6 119.9(5) . . . . ?
C4 Fe1 C7 C6 -176.1(3) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
Fe1 C7 C8 C9 58.8(4) . . . . ?
C6 C7 C8 Fe1 -57.6(3) . . . . ?
C6 Fe1 C8 C9 -81.7(4) . . . . ?
C1 Fe1 C8 C9 -128.5(8) . . . . ?
C10 Fe1 C8 C9 -37.0(3) . . . . ?
C2 Fe1 C8 C9 178.6(3) . . . . ?
C5 Fe1 C8 C9 45.4(6) . . . . ?
C7 Fe1 C8 C9 -120.0(5) . . . . ?
C3 Fe1 C8 C9 133.7(3) . . . . ?
C4 Fe1 C8 C9 88.9(4) . . . . ?
C6 Fe1 C8 C7 38.3(3) . . . . ?
C1 Fe1 C8 C7 -8.5(11) . . . . ?
C10 Fe1 C8 C7 83.0(4) . . . . ?
C2 Fe1 C8 C7 -61.4(4) . . . . ?
C5 Fe1 C8 C7 165.4(4) . . . . ?
C3 Fe1 C8 C7 -106.3(4) . . . . ?
C9 Fe1 C8 C7 120.0(5) . . . . ?
C4 Fe1 C8 C7 -151.1(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
Fe1 C8 C9 C10 56.9(3) . . . . ?
C7 C8 C9 Fe1 -58.2(4) . . . . ?
C6 Fe1 C9 C8 82.8(4) . . . . ?
C1 Fe1 C9 C8 156.9(4) . . . . ?
C10 Fe1 C9 C8 121.7(5) . . . . ?
C2 Fe1 C9 C8 -6.2(13) . . . . ?
C5 Fe1 C9 C8 -158.9(3) . . . . ?
C7 Fe1 C9 C8 37.4(3) . . . . ?
C3 Fe1 C9 C8 -70.5(5) . . . . ?
C4 Fe1 C9 C8 -113.7(4) . . . . ?
C6 Fe1 C9 C10 -38.9(3) . . . . ?
C1 Fe1 C9 C10 35.2(6) . . . . ?
C2 Fe1 C9 C10 -127.9(10) . . . . ?
C5 Fe1 C9 C10 79.3(4) . . . . ?
C7 Fe1 C9 C10 -84.4(4) . . . . ?
C3 Fe1 C9 C10 167.8(3) . . . . ?
C8 Fe1 C9 C10 -121.7(5) . . . . ?
C4 Fe1 C9 C10 124.6(3) . . . . ?
C7 C6 C10 C9 0.0(5) . . . . ?
P2 C6 C10 C9 -163.5(4) . . . . ?
Fe1 C6 C10 C9 -60.7(3) . . . . ?
C7 C6 C10 Fe1 60.8(3) . . . . ?
P2 C6 C10 Fe1 -102.8(4) . . . . ?
C8 C9 C10 C6 0.8(6) . . . . ?
Fe1 C9 C10 C6 59.4(3) . . . . ?
C8 C9 C10 Fe1 -58.6(4) . . . . ?
C1 Fe1 C10 C6 81.0(3) . . . . ?
C2 Fe1 C10 C6 48.4(5) . . . . ?
C5 Fe1 C10 C6 124.2(3) . . . . ?
C7 Fe1 C10 C6 -39.3(3) . . . . ?
C3 Fe1 C10 C6 169.9(11) . . . . ?
C9 Fe1 C10 C6 -117.9(5) . . . . ?
C8 Fe1 C10 C6 -82.6(3) . . . . ?
C4 Fe1 C10 C6 160.5(2) . . . . ?
C6 Fe1 C10 C9 117.9(5) . . . . ?
C1 Fe1 C10 C9 -161.0(4) . . . . ?
C2 Fe1 C10 C9 166.3(4) . . . . ?
C5 Fe1 C10 C9 -117.9(4) . . . . ?
C7 Fe1 C10 C9 78.6(4) . . . . ?
C3 Fe1 C10 C9 -72.2(14) . . . . ?
C8 Fe1 C10 C9 35.4(4) . . . . ?
C4 Fe1 C10 C9 -81.5(4) . . . . ?
C13 N1 C11 C12 -74.3(6) . . . . ?
P1 N1 C11 C12 148.9(4) . . . . ?
C11 N1 C13 C14 96.1(5) . . . . ?
P1 N1 C13 C14 -126.2(4) . . . . ?
C17 N2 C15 C16 73.6(7) . . . . ?
P2 N2 C15 C16 -91.8(5) . . . . ?
C15 N2 C17 C18 72.4(9) . . . . ?
P2 N2 C17 C18 -120.9(8) . . . . ?
N3 P3 P4 N4 115.45(17) . . . . ?
C19 P3 P4 N4 -144.49(17) . . . . ?
Cr2 P3 P4 N4 -12.30(14) . . . . ?
N3 P3 P4 C24 -133.43(16) . . . . ?
C19 P3 P4 C24 -33.36(16) . . . . ?
Cr2 P3 P4 C24 98.82(12) . . . . ?
C19 P3 N3 C31 -161.6(3) . . . . ?
P4 P3 N3 C31 -61.7(3) . . . . ?
Cr2 P3 N3 C31 71.2(3) . . . . ?
C19 P3 N3 C29 60.6(3) . . . . ?
P4 P3 N3 C29 160.6(3) . . . . ?
Cr2 P3 N3 C29 -66.5(3) . . . . ?
C24 P4 N4 C33 -34.2(4) . . . . ?
P3 P4 N4 C33 73.0(3) . . . . ?
C24 P4 N4 C35 151.6(3) . . . . ?
P3 P4 N4 C35 -101.2(3) . . . . ?
N3 P3 C19 C23 -156.2(3) . . . . ?
P4 P3 C19 C23 107.0(3) . . . . ?
Cr2 P3 C19 C23 -29.4(4) . . . . ?
N3 P3 C19 C20 38.3(3) . . . . ?
P4 P3 C19 C20 -58.4(3) . . . . ?
Cr2 P3 C19 C20 165.2(3) . . . . ?
N3 P3 C19 Fe2 120.84(19) . . . . ?
P4 P3 C19 Fe2 24.09(18) . . . . ?
Cr2 P3 C19 Fe2 -112.31(16) . . . . ?
C24 Fe2 C19 C23 -129.7(2) . . . . ?
C28 Fe2 C19 C23 -87.8(2) . . . . ?
C25 Fe2 C19 C23 -166.4(2) . . . . ?
C20 Fe2 C19 C23 117.8(3) . . . . ?
C22 Fe2 C19 C23 37.4(2) . . . . ?
C27 Fe2 C19 C23 -63.3(4) . . . . ?
C21 Fe2 C19 C23 80.9(2) . . . . ?
C26 Fe2 C19 C23 -171.7(5) . . . . ?
C24 Fe2 C19 C20 112.4(2) . . . . ?
C28 Fe2 C19 C20 154.3(2) . . . . ?
C23 Fe2 C19 C20 -117.8(3) . . . . ?
C25 Fe2 C19 C20 75.8(3) . . . . ?
C22 Fe2 C19 C20 -80.4(3) . . . . ?
C27 Fe2 C19 C20 178.9(3) . . . . ?
C21 Fe2 C19 C20 -37.0(3) . . . . ?
C26 Fe2 C19 C20 70.5(6) . . . . ?
C24 Fe2 C19 P3 -7.2(2) . . . . ?
C28 Fe2 C19 P3 34.7(2) . . . . ?
C23 Fe2 C19 P3 122.6(3) . . . . ?
C25 Fe2 C19 P3 -43.8(3) . . . . ?
C20 Fe2 C19 P3 -119.6(3) . . . . ?
C22 Fe2 C19 P3 160.0(2) . . . . ?
C27 Fe2 C19 P3 59.3(4) . . . . ?
C21 Fe2 C19 P3 -156.6(3) . . . . ?
C26 Fe2 C19 P3 -49.1(6) . . . . ?
C23 C19 C20 C21 -0.1(4) . . . . ?
P3 C19 C20 C21 167.9(3) . . . . ?
Fe2 C19 C20 C21 59.7(3) . . . . ?
C23 C19 C20 Fe2 -59.7(2) . . . . ?
P3 C19 C20 Fe2 108.2(3) . . . . ?
C24 Fe2 C20 C21 161.0(3) . . . . ?
C28 Fe2 C20 C21 -165.8(3) . . . . ?
C19 Fe2 C20 C21 -119.7(4) . . . . ?
C23 Fe2 C20 C21 -81.0(3) . . . . ?
C25 Fe2 C20 C21 116.9(3) . . . . ?
C22 Fe2 C20 C21 -37.0(3) . . . . ?
C27 Fe2 C20 C21 63.9(12) . . . . ?
C26 Fe2 C20 C21 80.3(3) . . . . ?
C24 Fe2 C20 C19 -79.3(2) . . . . ?
C28 Fe2 C20 C19 -46.1(4) . . . . ?
C23 Fe2 C20 C19 38.7(2) . . . . ?
C25 Fe2 C20 C19 -123.4(2) . . . . ?
C22 Fe2 C20 C19 82.7(2) . . . . ?
C27 Fe2 C20 C19 -176.3(10) . . . . ?
C21 Fe2 C20 C19 119.7(4) . . . . ?
C26 Fe2 C20 C19 -160.0(2) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
Fe2 C20 C21 C22 58.2(3) . . . . ?
C19 C20 C21 Fe2 -58.2(3) . . . . ?
C24 Fe2 C21 C20 -35.3(4) . . . . ?
C28 Fe2 C21 C20 131.2(8) . . . . ?
C19 Fe2 C21 C20 38.2(2) . . . . ?
C23 Fe2 C21 C20 82.8(3) . . . . ?
C25 Fe2 C21 C20 -80.3(3) . . . . ?
C22 Fe2 C21 C20 120.5(4) . . . . ?
C27 Fe2 C21 C20 -168.1(3) . . . . ?
C26 Fe2 C21 C20 -125.0(3) . . . . ?
C24 Fe2 C21 C22 -155.7(3) . . . . ?
C28 Fe2 C21 C22 10.7(10) . . . . ?
C19 Fe2 C21 C22 -82.2(3) . . . . ?
C23 Fe2 C21 C22 -37.7(2) . . . . ?
C25 Fe2 C21 C22 159.2(2) . . . . ?
C20 Fe2 C21 C22 -120.5(4) . . . . ?
C27 Fe2 C21 C22 71.4(3) . . . . ?
C26 Fe2 C21 C22 114.5(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
Fe2 C21 C22 C23 58.1(3) . . . . ?
C20 C21 C22 Fe2 -57.9(3) . . . . ?
C24 Fe2 C22 C23 11.7(7) . . . . ?
C28 Fe2 C22 C23 62.8(3) . . . . ?
C19 Fe2 C22 C23 -37.9(2) . . . . ?
C25 Fe2 C22 C23 -166.1(4) . . . . ?
C20 Fe2 C22 C23 -82.8(3) . . . . ?
C27 Fe2 C22 C23 107.1(3) . . . . ?
C21 Fe2 C22 C23 -119.7(4) . . . . ?
C26 Fe2 C22 C23 151.4(3) . . . . ?
C24 Fe2 C22 C21 131.4(5) . . . . ?
C28 Fe2 C22 C21 -177.5(2) . . . . ?
C19 Fe2 C22 C21 81.8(3) . . . . ?
C23 Fe2 C22 C21 119.7(4) . . . . ?
C25 Fe2 C22 C21 -46.4(5) . . . . ?
C20 Fe2 C22 C21 36.9(2) . . . . ?
C27 Fe2 C22 C21 -133.2(3) . . . . ?
C26 Fe2 C22 C21 -88.9(3) . . . . ?
C21 C22 C23 C19 -0.2(5) . . . . ?
Fe2 C22 C23 C19 59.0(3) . . . . ?
C21 C22 C23 Fe2 -59.2(3) . . . . ?
C20 C19 C23 C22 0.2(4) . . . . ?
P3 C19 C23 C22 -167.4(3) . . . . ?
Fe2 C19 C23 C22 -59.9(3) . . . . ?
C20 C19 C23 Fe2 60.1(2) . . . . ?
P3 C19 C23 Fe2 -107.4(3) . . . . ?
C24 Fe2 C23 C22 -176.0(2) . . . . ?
C28 Fe2 C23 C22 -134.6(3) . . . . ?
C19 Fe2 C23 C22 119.7(3) . . . . ?
C25 Fe2 C23 C22 160.1(5) . . . . ?
C20 Fe2 C23 C22 80.6(3) . . . . ?
C27 Fe2 C23 C22 -93.3(3) . . . . ?
C21 Fe2 C23 C22 37.3(3) . . . . ?
C26 Fe2 C23 C22 -65.5(5) . . . . ?
C24 Fe2 C23 C19 64.3(3) . . . . ?
C28 Fe2 C23 C19 105.7(2) . . . . ?
C25 Fe2 C23 C19 40.4(6) . . . . ?
C20 Fe2 C23 C19 -39.0(2) . . . . ?
C22 Fe2 C23 C19 -119.7(3) . . . . ?
C27 Fe2 C23 C19 147.0(2) . . . . ?
C21 Fe2 C23 C19 -82.4(2) . . . . ?
C26 Fe2 C23 C19 174.8(3) . . . . ?
N4 P4 C24 C25 -132.1(3) . . . . ?
P3 P4 C24 C25 111.3(3) . . . . ?
N4 P4 C24 C28 65.1(4) . . . . ?
P3 P4 C24 C28 -51.6(4) . . . . ?
N4 P4 C24 Fe2 149.25(19) . . . . ?
P3 P4 C24 Fe2 32.64(18) . . . . ?
C28 Fe2 C24 C25 116.7(3) . . . . ?
C19 Fe2 C24 C25 -132.3(2) . . . . ?
C23 Fe2 C24 C25 -169.5(2) . . . . ?
C20 Fe2 C24 C25 -90.7(2) . . . . ?
C22 Fe2 C24 C25 -178.6(5) . . . . ?
C27 Fe2 C24 C25 79.4(3) . . . . ?
C21 Fe2 C24 C25 -67.0(4) . . . . ?
C26 Fe2 C24 C25 36.4(2) . . . . ?
C19 Fe2 C24 C28 111.0(2) . . . . ?
C23 Fe2 C24 C28 73.8(2) . . . . ?
C25 Fe2 C24 C28 -116.7(3) . . . . ?
C20 Fe2 C24 C28 152.6(2) . . . . ?
C22 Fe2 C24 C28 64.7(6) . . . . ?
C27 Fe2 C24 C28 -37.3(2) . . . . ?
C21 Fe2 C24 C28 176.3(3) . . . . ?
C26 Fe2 C24 C28 -80.3(2) . . . . ?
C28 Fe2 C24 P4 -131.0(3) . . . . ?
C19 Fe2 C24 P4 -20.1(2) . . . . ?
C23 Fe2 C24 P4 -57.3(3) . . . . ?
C25 Fe2 C24 P4 112.2(3) . . . . ?
C20 Fe2 C24 P4 21.5(2) . . . . ?
C22 Fe2 C24 P4 -66.4(6) . . . . ?
C27 Fe2 C24 P4 -168.4(2) . . . . ?
C21 Fe2 C24 P4 45.3(4) . . . . ?
C26 Fe2 C24 P4 148.6(2) . . . . ?
C28 C24 C25 C26 -0.5(4) . . . . ?
P4 C24 C25 C26 -167.9(3) . . . . ?
Fe2 C24 C25 C26 -60.7(3) . . . . ?
C28 C24 C25 Fe2 60.2(2) . . . . ?
P4 C24 C25 Fe2 -107.2(2) . . . . ?
C24 Fe2 C25 C26 120.2(3) . . . . ?
C28 Fe2 C25 C26 80.5(3) . . . . ?
C19 Fe2 C25 C26 -177.7(2) . . . . ?
C23 Fe2 C25 C26 151.0(5) . . . . ?
C20 Fe2 C25 C26 -135.4(3) . . . . ?
C22 Fe2 C25 C26 -60.8(5) . . . . ?
C27 Fe2 C25 C26 36.6(3) . . . . ?
C21 Fe2 C25 C26 -93.6(3) . . . . ?
C28 Fe2 C25 C24 -39.6(2) . . . . ?
C19 Fe2 C25 C24 62.1(3) . . . . ?
C23 Fe2 C25 C24 30.8(7) . . . . ?
C20 Fe2 C25 C24 104.5(2) . . . . ?
C22 Fe2 C25 C24 179.1(4) . . . . ?
C27 Fe2 C25 C24 -83.6(2) . . . . ?
C21 Fe2 C25 C24 146.2(2) . . . . ?
C26 Fe2 C25 C24 -120.2(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
Fe2 C25 C26 C27 -57.7(3) . . . . ?
C24 C25 C26 Fe2 58.6(3) . . . . ?
C24 Fe2 C26 C25 -38.1(2) . . . . ?
C28 Fe2 C26 C25 -83.3(3) . . . . ?
C19 Fe2 C26 C25 6.8(7) . . . . ?
C23 Fe2 C26 C25 -160.5(3) . . . . ?
C20 Fe2 C26 C25 63.2(3) . . . . ?
C22 Fe2 C26 C25 153.4(3) . . . . ?
C27 Fe2 C26 C25 -120.9(4) . . . . ?
C21 Fe2 C26 C25 107.8(3) . . . . ?
C24 Fe2 C26 C27 82.8(3) . . . . ?
C28 Fe2 C26 C27 37.7(3) . . . . ?
C19 Fe2 C26 C27 127.7(5) . . . . ?
C23 Fe2 C26 C27 -39.6(5) . . . . ?
C25 Fe2 C26 C27 120.9(4) . . . . ?
C20 Fe2 C26 C27 -175.9(2) . . . . ?
C22 Fe2 C26 C27 -85.7(3) . . . . ?
C21 Fe2 C26 C27 -131.3(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
Fe2 C26 C27 C28 -58.0(3) . . . . ?
C25 C26 C27 Fe2 57.0(3) . . . . ?
C24 Fe2 C27 C26 -81.4(3) . . . . ?
C28 Fe2 C27 C26 -119.7(4) . . . . ?
C19 Fe2 C27 C26 -156.2(3) . . . . ?
C23 Fe2 C27 C26 161.7(2) . . . . ?
C25 Fe2 C27 C26 -36.4(3) . . . . ?
C20 Fe2 C27 C26 19.3(12) . . . . ?
C22 Fe2 C27 C26 116.4(3) . . . . ?
C21 Fe2 C27 C26 74.5(4) . . . . ?
C24 Fe2 C27 C28 38.3(2) . . . . ?
C19 Fe2 C27 C28 -36.5(4) . . . . ?
C23 Fe2 C27 C28 -78.6(3) . . . . ?
C25 Fe2 C27 C28 83.3(3) . . . . ?
C20 Fe2 C27 C28 139.0(10) . . . . ?
C22 Fe2 C27 C28 -123.9(3) . . . . ?
C21 Fe2 C27 C28 -165.8(3) . . . . ?
C26 Fe2 C27 C28 119.7(4) . . . . ?
C26 C27 C28 C24 0.7(5) . . . . ?
Fe2 C27 C28 C24 -58.8(3) . . . . ?
C26 C27 C28 Fe2 59.5(3) . . . . ?
C25 C24 C28 C27 -0.2(4) . . . . ?
P4 C24 C28 C27 164.1(3) . . . . ?
Fe2 C24 C28 C27 60.2(3) . . . . ?
C25 C24 C28 Fe2 -60.4(2) . . . . ?
P4 C24 C28 Fe2 103.9(3) . . . . ?
C24 Fe2 C28 C27 -119.5(3) . . . . ?
C19 Fe2 C28 C27 160.0(3) . . . . ?
C23 Fe2 C28 C27 117.0(3) . . . . ?
C25 Fe2 C28 C27 -80.0(3) . . . . ?
C20 Fe2 C28 C27 -169.1(3) . . . . ?
C22 Fe2 C28 C27 80.0(3) . . . . ?
C21 Fe2 C28 C27 71.1(9) . . . . ?
C26 Fe2 C28 C27 -37.0(3) . . . . ?
C19 Fe2 C28 C24 -80.5(2) . . . . ?
C23 Fe2 C28 C24 -123.5(2) . . . . ?
C25 Fe2 C28 C24 39.5(2) . . . . ?
C20 Fe2 C28 C24 -49.6(4) . . . . ?
C22 Fe2 C28 C24 -160.5(2) . . . . ?
C27 Fe2 C28 C24 119.5(3) . . . . ?
C21 Fe2 C28 C24 -169.4(8) . . . . ?
C26 Fe2 C28 C24 82.5(2) . . . . ?
C31 N3 C29 C30 78.0(5) . . . . ?
P3 N3 C29 C30 -144.1(3) . . . . ?
C29 N3 C31 C32 -95.9(4) . . . . ?
P3 N3 C31 C32 125.9(3) . . . . ?
C35 N4 C33 C34 -98.4(5) . . . . ?
P4 N4 C33 C34 87.5(5) . . . . ?
C33 N4 C35 C36 64.6(6) . . . . ?
P4 N4 C35 C36 -120.7(4) . . . . ?
N1 P1 Cr1 C41 -66(2) . . . . ?
C1 P1 Cr1 C41 49(2) . . . . ?
P2 P1 Cr1 C41 173(2) . . . . ?
N1 P1 Cr1 C40 -173.96(19) . . . . ?
C1 P1 Cr1 C40 -58.46(19) . . . . ?
P2 P1 Cr1 C40 64.76(16) . . . . ?
N1 P1 Cr1 C39 -83.15(19) . . . . ?
C1 P1 Cr1 C39 32.35(19) . . . . ?
P2 P1 Cr1 C39 155.57(15) . . . . ?
N1 P1 Cr1 C38 6.3(2) . . . . ?
C1 P1 Cr1 C38 121.78(19) . . . . ?
P2 P1 Cr1 C38 -115.00(16) . . . . ?
N1 P1 Cr1 C37 92.8(2) . . . . ?
C1 P1 Cr1 C37 -151.7(2) . . . . ?
P2 P1 Cr1 C37 -28.49(17) . . . . ?
C41 Cr1 C37 O1 28(4) . . . . ?
C40 Cr1 C37 O1 116(4) . . . . ?
C39 Cr1 C37 O1 -29(6) . . . . ?
C38 Cr1 C37 O1 -60(4) . . . . ?
P1 Cr1 C37 O1 -151(4) . . . . ?
C41 Cr1 C38 O2 0(7) . . . . ?
C40 Cr1 C38 O2 7(9) . . . . ?
C39 Cr1 C38 O2 -89(7) . . . . ?
C37 Cr1 C38 O2 89(7) . . . . ?
P1 Cr1 C38 O2 -176(7) . . . . ?
C41 Cr1 C39 O3 10(18) . . . . ?
C40 Cr1 C39 O3 -78(18) . . . . ?
C38 Cr1 C39 O3 98(18) . . . . ?
C37 Cr1 C39 O3 67(19) . . . . ?
P1 Cr1 C39 O3 -171(100) . . . . ?
C41 Cr1 C40 O4 -38(7) . . . . ?
C39 Cr1 C40 O4 51(7) . . . . ?
C38 Cr1 C40 O4 -45(9) . . . . ?
C37 Cr1 C40 O4 -126(7) . . . . ?
P1 Cr1 C40 O4 138(7) . . . . ?
C40 Cr1 C41 O5 52(14) . . . . ?
C39 Cr1 C41 O5 -39(14) . . . . ?
C38 Cr1 C41 O5 -128(14) . . . . ?
C37 Cr1 C41 O5 145(14) . . . . ?
P1 Cr1 C41 O5 -56(15) . . . . ?
N3 P3 Cr2 C46 -172(3) . . . . ?
C19 P3 Cr2 C46 70(3) . . . . ?
P4 P3 Cr2 C46 -54(3) . . . . ?
N3 P3 Cr2 C44 93.10(17) . . . . ?
C19 P3 Cr2 C44 -24.49(16) . . . . ?
P4 P3 Cr2 C44 -148.94(12) . . . . ?
N3 P3 Cr2 C43 5.13(18) . . . . ?
C19 P3 Cr2 C43 -112.46(17) . . . . ?
P4 P3 Cr2 C43 123.09(13) . . . . ?
N3 P3 Cr2 C42 -81.77(18) . . . . ?
C19 P3 Cr2 C42 160.63(17) . . . . ?
P4 P3 Cr2 C42 36.18(13) . . . . ?
N3 P3 Cr2 C45 -174.07(17) . . . . ?
C19 P3 Cr2 C45 68.34(17) . . . . ?
P4 P3 Cr2 C45 -56.11(13) . . . . ?
C46 Cr2 C42 O6 -50(3) . . . . ?
C44 Cr2 C42 O6 60(4) . . . . ?
C43 Cr2 C42 O6 38(3) . . . . ?
C45 Cr2 C42 O6 -136(3) . . . . ?
P3 Cr2 C42 O6 133(3) . . . . ?
C46 Cr2 C43 O7 13(5) . . . . ?
C44 Cr2 C43 O7 104(5) . . . . ?
C42 Cr2 C43 O7 -78(5) . . . . ?
C45 Cr2 C43 O7 5(6) . . . . ?
P3 Cr2 C43 O7 -167(5) . . . . ?
C46 Cr2 C44 O8 49(7) . . . . ?
C43 Cr2 C44 O8 -38(7) . . . . ?
C42 Cr2 C44 O8 -60(7) . . . . ?
C45 Cr2 C44 O8 136(7) . . . . ?
P3 Cr2 C44 O8 -133(7) . . . . ?
C46 Cr2 C45 O9 -11(4) . . . . ?
C44 Cr2 C45 O9 -103(4) . . . . ?
C43 Cr2 C45 O9 -3(5) . . . . ?
C42 Cr2 C45 O9 79(4) . . . . ?
P3 Cr2 C45 O9 169(4) . . . . ?
C44 Cr2 C46 O10 131(10) . . . . ?
C43 Cr2 C46 O10 -141(10) . . . . ?
C42 Cr2 C46 O10 -54(10) . . . . ?
C45 Cr2 C46 O10 38(10) . . . . ?
P3 Cr2 C46 O10 36(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_ishizu06
_database_code_depnum_ccdc_archive 'CCDC 1506727'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 Cr Fe N2 O4 P2'
_chemical_formula_weight         554.25

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'
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7400(2)
_cell_length_b                   8.8420(2)
_cell_length_c                   18.5010(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1130(10)
_cell_angle_gamma                90.00
_cell_volume                     2559.63(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21970
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_T_max  0.7670
_exptl_absorpt_process_details   
;
Original Program by Inoue(Mac Science)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mac Science DIP2030 Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5963
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.90
_reflns_number_total             5963
_reflns_number_gt                5659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'HKL (Otwinowski, 1997)'
_computing_cell_refinement       'HKL (Otwinowski, 1997)'
_computing_data_reduction        'HKL (Otwinowski, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+1.6364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         5963
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.085859(14) 0.63035(2) 0.650476(13) 0.01924(7) Uani 1 1 d . . .
P1 P 0.27919(2) 0.50590(4) 0.73673(2) 0.01891(9) Uani 1 1 d . . .
P2 P 0.22093(2) 0.45165(4) 0.81355(2) 0.01889(9) Uani 1 1 d . . .
N1 N 0.37379(9) 0.59140(18) 0.77874(10) 0.0299(3) Uani 1 1 d . . .
N2 N 0.26665(10) 0.49687(17) 0.91188(8) 0.0281(3) Uani 1 1 d . . .
C1 C 0.19940(10) 0.61300(17) 0.65151(9) 0.0199(3) Uani 1 1 d . . .
C2 C 0.17595(11) 0.76956(18) 0.64896(10) 0.0254(3) Uani 1 1 d . . .
H1 H 0.2074 0.8442 0.6888 0.030 Uiso 1 1 calc R . .
C3 C 0.09723(11) 0.79314(19) 0.57610(10) 0.0285(3) Uani 1 1 d . . .
H2 H 0.0671 0.8862 0.5593 0.034 Uiso 1 1 calc R . .
C4 C 0.07170(11) 0.65391(19) 0.53313(10) 0.0257(3) Uani 1 1 d . . .
H3 H 0.0213 0.6375 0.4828 0.031 Uiso 1 1 calc R . .
C5 C 0.13446(10) 0.54322(18) 0.57840(9) 0.0211(3) Uani 1 1 d . . .
H4 H 0.1337 0.4405 0.5630 0.025 Uiso 1 1 calc R . .
C6 C 0.11489(10) 0.53448(18) 0.75932(9) 0.0218(3) Uani 1 1 d . . .
C7 C 0.08992(11) 0.6899(2) 0.75791(10) 0.0285(3) Uani 1 1 d . . .
H5 H 0.1243 0.7677 0.7937 0.034 Uiso 1 1 calc R . .
C8 C 0.00488(12) 0.7066(2) 0.69369(12) 0.0351(4) Uani 1 1 d . . .
H6 H -0.0273 0.7978 0.6791 0.042 Uiso 1 1 calc R . .
C9 C -0.02398(11) 0.5641(2) 0.65490(11) 0.0318(4) Uani 1 1 d . . .
H7 H -0.0785 0.5438 0.6098 0.038 Uiso 1 1 calc R . .
C10 C 0.04272(10) 0.4572(2) 0.69508(10) 0.0249(3) Uani 1 1 d . . .
H8 H 0.0403 0.3528 0.6820 0.030 Uiso 1 1 calc R . .
C11 C 0.43814(13) 0.5332(3) 0.75705(16) 0.0465(5) Uani 1 1 d . . .
H9 H 0.4335 0.4216 0.7529 0.056 Uiso 1 1 calc R . .
H10 H 0.4958 0.5584 0.8016 0.056 Uiso 1 1 calc R . .
C12 C 0.4292(2) 0.5958(4) 0.6776(2) 0.0768(9) Uani 1 1 d . . .
H11 H 0.3748 0.5622 0.6322 0.115 Uiso 1 1 calc R . .
H12 H 0.4765 0.5593 0.6689 0.115 Uiso 1 1 calc R . .
H13 H 0.4304 0.7065 0.6800 0.115 Uiso 1 1 calc R . .
C13 C 0.38376(13) 0.7482(2) 0.80719(13) 0.0380(4) Uani 1 1 d . . .
H14 H 0.3324 0.7789 0.8115 0.046 Uiso 1 1 calc R . .
H15 H 0.3883 0.8148 0.7664 0.046 Uiso 1 1 calc R . .
C14 C 0.46231(19) 0.7692(4) 0.88981(18) 0.0728(9) Uani 1 1 d . . .
H16 H 0.4612 0.6955 0.9289 0.109 Uiso 1 1 calc R . .
H17 H 0.4626 0.8718 0.9099 0.109 Uiso 1 1 calc R . .
H18 H 0.5139 0.7537 0.8840 0.109 Uiso 1 1 calc R . .
C15 C 0.29507(14) 0.3779(2) 0.97469(11) 0.0352(4) Uani 1 1 d . . .
H19 H 0.3356 0.4225 1.0282 0.042 Uiso 1 1 calc R . .
H20 H 0.3263 0.2998 0.9610 0.042 Uiso 1 1 calc R . .
C16 C 0.22326(18) 0.3032(4) 0.98309(15) 0.0624(8) Uani 1 1 d . . .
H21 H 0.1921 0.3795 0.9970 0.094 Uiso 1 1 calc R . .
H22 H 0.2468 0.2269 1.0266 0.094 Uiso 1 1 calc R . .
H23 H 0.1842 0.2546 0.9312 0.094 Uiso 1 1 calc R . .
C17 C 0.27990(15) 0.6540(2) 0.94119(12) 0.0411(5) Uani 1 1 d . . .
H24 H 0.2670 0.7219 0.8943 0.049 Uiso 1 1 calc R . .
H25 H 0.3409 0.6675 0.9813 0.049 Uiso 1 1 calc R . .
C18 C 0.2270(2) 0.7012(4) 0.98037(17) 0.0664(8) Uani 1 1 d . . .
H26 H 0.1664 0.6836 0.9423 0.100 Uiso 1 1 calc R . .
H27 H 0.2362 0.8089 0.9942 0.100 Uiso 1 1 calc R . .
H28 H 0.2434 0.6420 1.0304 0.100 Uiso 1 1 calc R . .
Cr1 Cr 0.266541(16) 0.24916(3) 0.761913(15) 0.02081(7) Uani 1 1 d . . .
O1 O 0.10227(10) 0.16044(16) 0.61254(9) 0.0447(4) Uani 1 1 d . . .
O2 O 0.34773(10) 0.0768(2) 0.67678(9) 0.0460(4) Uani 1 1 d . . .
O3 O 0.44651(10) 0.2647(2) 0.90339(10) 0.0562(5) Uani 1 1 d . . .
O4 O 0.23339(13) -0.00645(17) 0.84962(11) 0.0541(4) Uani 1 1 d . . .
C19 C 0.16266(11) 0.20198(18) 0.66901(11) 0.0278(3) Uani 1 1 d . . .
C20 C 0.31670(11) 0.1435(2) 0.70933(10) 0.0293(4) Uani 1 1 d . . .
C21 C 0.37778(12) 0.2634(2) 0.85136(11) 0.0328(4) Uani 1 1 d . . .
C22 C 0.24611(13) 0.0901(2) 0.81507(11) 0.0328(4) 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 2.0111(16) . ?
Fe1 C6 2.0153(15) . ?
Fe1 C7 2.0244(16) . ?
Fe1 C2 2.0279(17) . ?
Fe1 C5 2.0491(15) . ?
Fe1 C10 2.0510(17) . ?
Fe1 C8 2.0591(18) . ?
Fe1 C3 2.0658(17) . ?
Fe1 C9 2.0730(18) . ?
Fe1 C4 2.0751(16) . ?
P1 N1 1.6623(15) . ?
P1 C1 1.8119(15) . ?
P1 P2 2.1683(5) . ?
P1 Cr1 2.3493(5) . ?
P2 N2 1.6544(14) . ?
P2 C6 1.8174(16) . ?
P2 Cr1 2.3455(5) . ?
N1 C13 1.464(3) . ?
N1 C11 1.470(3) . ?
N2 C17 1.469(2) . ?
N2 C15 1.469(2) . ?
C1 C5 1.438(2) . ?
C1 C2 1.440(2) . ?
C2 C3 1.427(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.421(2) . ?
C4 H3 0.9500 . ?
C5 H4 0.9500 . ?
C6 C7 1.441(2) . ?
C6 C10 1.444(2) . ?
C7 C8 1.421(2) . ?
C7 H5 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H6 0.9500 . ?
C9 C10 1.420(2) . ?
C9 H7 0.9500 . ?
C10 H8 0.9500 . ?
C11 C12 1.507(4) . ?
C11 H9 0.9900 . ?
C11 H10 0.9900 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C13 C14 1.518(3) . ?
C13 H14 0.9900 . ?
C13 H15 0.9900 . ?
C14 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C15 C16 1.507(3) . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C16 H21 0.9800 . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C17 C18 1.491(3) . ?
C17 H24 0.9900 . ?
C17 H25 0.9900 . ?
C18 H26 0.9800 . ?
C18 H27 0.9800 . ?
C18 H28 0.9800 . ?
Cr1 C22 1.8475(19) . ?
Cr1 C20 1.8509(18) . ?
Cr1 C19 1.8813(18) . ?
Cr1 C21 1.8897(19) . ?
O1 C19 1.149(2) . ?
O2 C20 1.152(2) . ?
O3 C21 1.143(2) . ?
O4 C22 1.150(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C6 100.08(6) . . ?
C1 Fe1 C7 116.00(7) . . ?
C6 Fe1 C7 41.78(7) . . ?
C1 Fe1 C2 41.77(6) . . ?
C6 Fe1 C2 115.92(7) . . ?
C7 Fe1 C2 101.07(7) . . ?
C1 Fe1 C5 41.48(6) . . ?
C6 Fe1 C5 120.28(6) . . ?
C7 Fe1 C5 154.90(7) . . ?
C2 Fe1 C5 69.10(7) . . ?
C1 Fe1 C10 120.07(6) . . ?
C6 Fe1 C10 41.59(6) . . ?
C7 Fe1 C10 69.30(7) . . ?
C2 Fe1 C10 154.77(7) . . ?
C5 Fe1 C10 109.41(7) . . ?
C1 Fe1 C8 154.18(7) . . ?
C6 Fe1 C8 69.29(7) . . ?
C7 Fe1 C8 40.72(7) . . ?
C2 Fe1 C8 120.34(8) . . ?
C5 Fe1 C8 163.80(7) . . ?
C10 Fe1 C8 68.12(8) . . ?
C1 Fe1 C3 69.38(7) . . ?
C6 Fe1 C3 154.09(7) . . ?
C7 Fe1 C3 120.22(8) . . ?
C2 Fe1 C3 40.79(7) . . ?
C5 Fe1 C3 68.00(7) . . ?
C10 Fe1 C3 163.80(7) . . ?
C8 Fe1 C3 109.60(8) . . ?
C1 Fe1 C9 159.04(7) . . ?
C6 Fe1 C9 69.15(7) . . ?
C7 Fe1 C9 68.53(7) . . ?
C2 Fe1 C9 159.03(7) . . ?
C5 Fe1 C9 127.66(7) . . ?
C10 Fe1 C9 40.28(7) . . ?
C8 Fe1 C9 40.23(8) . . ?
C3 Fe1 C9 127.73(7) . . ?
C1 Fe1 C4 69.18(6) . . ?
C6 Fe1 C4 159.32(7) . . ?
C7 Fe1 C4 158.73(7) . . ?
C2 Fe1 C4 68.42(7) . . ?
C5 Fe1 C4 40.31(6) . . ?
C10 Fe1 C4 127.72(7) . . ?
C8 Fe1 C4 127.64(7) . . ?
C3 Fe1 C4 40.08(7) . . ?
C9 Fe1 C4 114.65(7) . . ?
N1 P1 C1 111.82(8) . . ?
N1 P1 P2 118.83(6) . . ?
C1 P1 P2 105.53(5) . . ?
N1 P1 Cr1 121.10(6) . . ?
C1 P1 Cr1 124.69(5) . . ?
P2 P1 Cr1 62.404(16) . . ?
N2 P2 C6 110.68(8) . . ?
N2 P2 P1 121.95(6) . . ?
C6 P2 P1 103.77(5) . . ?
N2 P2 Cr1 123.23(6) . . ?
C6 P2 Cr1 123.28(5) . . ?
P1 P2 Cr1 62.581(16) . . ?
C13 N1 C11 116.86(17) . . ?
C13 N1 P1 121.54(13) . . ?
C11 N1 P1 117.14(14) . . ?
C17 N2 C15 116.71(14) . . ?
C17 N2 P2 123.00(12) . . ?
C15 N2 P2 120.29(12) . . ?
C5 C1 C2 106.90(13) . . ?
C5 C1 P1 123.04(11) . . ?
C2 C1 P1 128.77(12) . . ?
C5 C1 Fe1 70.68(9) . . ?
C2 C1 Fe1 69.74(9) . . ?
P1 C1 Fe1 114.61(8) . . ?
C3 C2 C1 108.08(14) . . ?
C3 C2 Fe1 71.03(10) . . ?
C1 C2 Fe1 68.49(9) . . ?
C3 C2 H1 126.0 . . ?
C1 C2 H1 126.0 . . ?
Fe1 C2 H1 126.1 . . ?
C4 C3 C2 108.33(14) . . ?
C4 C3 Fe1 70.31(9) . . ?
C2 C3 Fe1 68.18(9) . . ?
C4 C3 H2 125.8 . . ?
C2 C3 H2 125.8 . . ?
Fe1 C3 H2 127.2 . . ?
C3 C4 C5 108.22(14) . . ?
C3 C4 Fe1 69.61(10) . . ?
C5 C4 Fe1 68.86(9) . . ?
C3 C4 H3 125.9 . . ?
C5 C4 H3 125.9 . . ?
Fe1 C4 H3 127.2 . . ?
C4 C5 C1 108.46(13) . . ?
C4 C5 Fe1 70.83(9) . . ?
C1 C5 Fe1 67.84(9) . . ?
C4 C5 H4 125.8 . . ?
C1 C5 H4 125.8 . . ?
Fe1 C5 H4 127.1 . . ?
C7 C6 C10 106.91(14) . . ?
C7 C6 P2 128.61(13) . . ?
C10 C6 P2 123.32(12) . . ?
C7 C6 Fe1 69.45(9) . . ?
C10 C6 Fe1 70.53(9) . . ?
P2 C6 Fe1 115.59(8) . . ?
C8 C7 C6 108.09(16) . . ?
C8 C7 Fe1 70.95(10) . . ?
C6 C7 Fe1 68.77(9) . . ?
C8 C7 H5 126.0 . . ?
C6 C7 H5 126.0 . . ?
Fe1 C7 H5 125.9 . . ?
C9 C8 C7 108.54(16) . . ?
C9 C8 Fe1 70.41(10) . . ?
C7 C8 Fe1 68.33(9) . . ?
C9 C8 H6 125.7 . . ?
C7 C8 H6 125.7 . . ?
Fe1 C8 H6 127.1 . . ?
C10 C9 C8 108.23(15) . . ?
C10 C9 Fe1 69.03(9) . . ?
C8 C9 Fe1 69.36(11) . . ?
C10 C9 H7 125.9 . . ?
C8 C9 H7 125.9 . . ?
Fe1 C9 H7 127.3 . . ?
C9 C10 C6 108.23(15) . . ?
C9 C10 Fe1 70.69(10) . . ?
C6 C10 Fe1 67.88(9) . . ?
C9 C10 H8 125.9 . . ?
C6 C10 H8 125.9 . . ?
Fe1 C10 H8 127.1 . . ?
N1 C11 C12 113.5(2) . . ?
N1 C11 H9 108.9 . . ?
C12 C11 H9 108.9 . . ?
N1 C11 H10 108.9 . . ?
C12 C11 H10 108.9 . . ?
H9 C11 H10 107.7 . . ?
C11 C12 H11 109.5 . . ?
C11 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C11 C12 H13 109.5 . . ?
H11 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
N1 C13 C14 112.07(19) . . ?
N1 C13 H14 109.2 . . ?
C14 C13 H14 109.2 . . ?
N1 C13 H15 109.2 . . ?
C14 C13 H15 109.2 . . ?
H14 C13 H15 107.9 . . ?
C13 C14 H16 109.5 . . ?
C13 C14 H17 109.5 . . ?
H16 C14 H17 109.5 . . ?
C13 C14 H18 109.5 . . ?
H16 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
N2 C15 C16 113.81(19) . . ?
N2 C15 H19 108.8 . . ?
C16 C15 H19 108.8 . . ?
N2 C15 H20 108.8 . . ?
C16 C15 H20 108.8 . . ?
H19 C15 H20 107.7 . . ?
C15 C16 H21 109.5 . . ?
C15 C16 H22 109.5 . . ?
H21 C16 H22 109.5 . . ?
C15 C16 H23 109.5 . . ?
H21 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
N2 C17 C18 114.6(2) . . ?
N2 C17 H24 108.6 . . ?
C18 C17 H24 108.6 . . ?
N2 C17 H25 108.6 . . ?
C18 C17 H25 108.6 . . ?
H24 C17 H25 107.6 . . ?
C17 C18 H26 109.5 . . ?
C17 C18 H27 109.5 . . ?
H26 C18 H27 109.5 . . ?
C17 C18 H28 109.5 . . ?
H26 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C22 Cr1 C20 99.15(8) . . ?
C22 Cr1 C19 87.94(8) . . ?
C20 Cr1 C19 85.09(8) . . ?
C22 Cr1 C21 88.31(9) . . ?
C20 Cr1 C21 86.08(8) . . ?
C19 Cr1 C21 169.74(8) . . ?
C22 Cr1 P2 99.94(6) . . ?
C20 Cr1 P2 160.52(6) . . ?
C19 Cr1 P2 99.44(5) . . ?
C21 Cr1 P2 90.61(6) . . ?
C22 Cr1 P1 154.47(6) . . ?
C20 Cr1 P1 105.60(6) . . ?
C19 Cr1 P1 100.20(5) . . ?
C21 Cr1 P1 87.21(6) . . ?
P2 Cr1 P1 55.015(15) . . ?
O1 C19 Cr1 173.82(15) . . ?
O2 C20 Cr1 179.48(19) . . ?
O3 C21 Cr1 175.72(18) . . ?
O4 C22 Cr1 178.25(17) . . ?

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
N1 P1 P2 N2 1.65(9) . . . . ?
C1 P1 P2 N2 -124.76(8) . . . . ?
Cr1 P1 P2 N2 113.83(7) . . . . ?
N1 P1 P2 C6 127.20(9) . . . . ?
C1 P1 P2 C6 0.80(8) . . . . ?
Cr1 P1 P2 C6 -120.62(6) . . . . ?
N1 P1 P2 Cr1 -112.18(7) . . . . ?
C1 P1 P2 Cr1 121.42(5) . . . . ?
C1 P1 N1 C13 54.08(17) . . . . ?
P2 P1 N1 C13 -69.26(16) . . . . ?
Cr1 P1 N1 C13 -142.68(13) . . . . ?
C1 P1 N1 C11 -101.49(16) . . . . ?
P2 P1 N1 C11 135.17(14) . . . . ?
Cr1 P1 N1 C11 61.75(16) . . . . ?
C6 P2 N2 C17 -57.14(18) . . . . ?
P1 P2 N2 C17 65.22(18) . . . . ?
Cr1 P2 N2 C17 141.32(15) . . . . ?
C6 P2 N2 C15 121.93(15) . . . . ?
P1 P2 N2 C15 -115.71(14) . . . . ?
Cr1 P2 N2 C15 -39.61(17) . . . . ?
N1 P1 C1 C5 142.43(13) . . . . ?
P2 P1 C1 C5 -86.99(13) . . . . ?
Cr1 P1 C1 C5 -20.10(16) . . . . ?
N1 P1 C1 C2 -52.33(17) . . . . ?
P2 P1 C1 C2 78.25(15) . . . . ?
Cr1 P1 C1 C2 145.14(13) . . . . ?
N1 P1 C1 Fe1 -135.41(8) . . . . ?
P2 P1 C1 Fe1 -4.83(9) . . . . ?
Cr1 P1 C1 Fe1 62.07(9) . . . . ?
C6 Fe1 C1 C5 124.90(9) . . . . ?
C7 Fe1 C1 C5 165.79(9) . . . . ?
C2 Fe1 C1 C5 -117.24(13) . . . . ?
C10 Fe1 C1 C5 85.69(10) . . . . ?
C8 Fe1 C1 C5 -172.29(16) . . . . ?
C3 Fe1 C1 C5 -79.71(10) . . . . ?
C9 Fe1 C1 C5 68.0(2) . . . . ?
C4 Fe1 C1 C5 -36.73(9) . . . . ?
C6 Fe1 C1 C2 -117.86(10) . . . . ?
C7 Fe1 C1 C2 -76.97(11) . . . . ?
C5 Fe1 C1 C2 117.24(13) . . . . ?
C10 Fe1 C1 C2 -157.07(9) . . . . ?
C8 Fe1 C1 C2 -55.1(2) . . . . ?
C3 Fe1 C1 C2 37.53(9) . . . . ?
C9 Fe1 C1 C2 -174.74(17) . . . . ?
C4 Fe1 C1 C2 80.51(10) . . . . ?
C6 Fe1 C1 P1 6.55(9) . . . . ?
C7 Fe1 C1 P1 47.44(11) . . . . ?
C2 Fe1 C1 P1 124.41(13) . . . . ?
C5 Fe1 C1 P1 -118.35(12) . . . . ?
C10 Fe1 C1 P1 -32.66(11) . . . . ?
C8 Fe1 C1 P1 69.35(19) . . . . ?
C3 Fe1 C1 P1 161.94(10) . . . . ?
C9 Fe1 C1 P1 -50.3(2) . . . . ?
C4 Fe1 C1 P1 -155.08(10) . . . . ?
C5 C1 C2 C3 1.02(19) . . . . ?
P1 C1 C2 C3 -166.08(13) . . . . ?
Fe1 C1 C2 C3 -60.25(12) . . . . ?
C5 C1 C2 Fe1 61.27(11) . . . . ?
P1 C1 C2 Fe1 -105.84(13) . . . . ?
C1 Fe1 C2 C3 119.23(14) . . . . ?
C6 Fe1 C2 C3 -165.36(10) . . . . ?
C7 Fe1 C2 C3 -123.93(11) . . . . ?
C5 Fe1 C2 C3 80.14(11) . . . . ?
C10 Fe1 C2 C3 171.52(15) . . . . ?
C8 Fe1 C2 C3 -85.22(12) . . . . ?
C9 Fe1 C2 C3 -66.0(2) . . . . ?
C4 Fe1 C2 C3 36.75(10) . . . . ?
C6 Fe1 C2 C1 75.41(10) . . . . ?
C7 Fe1 C2 C1 116.84(10) . . . . ?
C5 Fe1 C2 C1 -39.08(9) . . . . ?
C10 Fe1 C2 C1 52.3(2) . . . . ?
C8 Fe1 C2 C1 155.56(9) . . . . ?
C3 Fe1 C2 C1 -119.23(14) . . . . ?
C9 Fe1 C2 C1 174.74(17) . . . . ?
C4 Fe1 C2 C1 -82.47(10) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
Fe1 C2 C3 C4 -59.01(13) . . . . ?
C1 C2 C3 Fe1 58.66(11) . . . . ?
C1 Fe1 C3 C4 81.80(11) . . . . ?
C6 Fe1 C3 C4 151.53(14) . . . . ?
C7 Fe1 C3 C4 -169.36(10) . . . . ?
C2 Fe1 C3 C4 120.20(15) . . . . ?
C5 Fe1 C3 C4 37.14(10) . . . . ?
C10 Fe1 C3 C4 -46.8(3) . . . . ?
C8 Fe1 C3 C4 -125.71(11) . . . . ?
C9 Fe1 C3 C4 -84.23(13) . . . . ?
C1 Fe1 C3 C2 -38.40(10) . . . . ?
C6 Fe1 C3 C2 31.3(2) . . . . ?
C7 Fe1 C3 C2 70.44(12) . . . . ?
C5 Fe1 C3 C2 -83.06(11) . . . . ?
C10 Fe1 C3 C2 -167.0(2) . . . . ?
C8 Fe1 C3 C2 114.09(11) . . . . ?
C9 Fe1 C3 C2 155.57(11) . . . . ?
C4 Fe1 C3 C2 -120.20(15) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
Fe1 C3 C4 C5 -58.17(12) . . . . ?
C2 C3 C4 Fe1 57.70(13) . . . . ?
C1 Fe1 C4 C3 -82.34(11) . . . . ?
C6 Fe1 C4 C3 -143.85(18) . . . . ?
C7 Fe1 C4 C3 26.1(2) . . . . ?
C2 Fe1 C4 C3 -37.39(10) . . . . ?
C5 Fe1 C4 C3 -120.09(15) . . . . ?
C10 Fe1 C4 C3 165.10(10) . . . . ?
C8 Fe1 C4 C3 75.01(14) . . . . ?
C9 Fe1 C4 C3 120.03(11) . . . . ?
C1 Fe1 C4 C5 37.75(9) . . . . ?
C6 Fe1 C4 C5 -23.8(2) . . . . ?
C7 Fe1 C4 C5 146.18(18) . . . . ?
C2 Fe1 C4 C5 82.71(10) . . . . ?
C10 Fe1 C4 C5 -74.81(12) . . . . ?
C8 Fe1 C4 C5 -164.90(11) . . . . ?
C3 Fe1 C4 C5 120.09(15) . . . . ?
C9 Fe1 C4 C5 -119.88(10) . . . . ?
C3 C4 C5 C1 1.11(19) . . . . ?
Fe1 C4 C5 C1 -57.52(11) . . . . ?
C3 C4 C5 Fe1 58.63(13) . . . . ?
C2 C1 C5 C4 -1.31(18) . . . . ?
P1 C1 C5 C4 166.71(12) . . . . ?
Fe1 C1 C5 C4 59.35(11) . . . . ?
C2 C1 C5 Fe1 -60.66(11) . . . . ?
P1 C1 C5 Fe1 107.36(11) . . . . ?
C1 Fe1 C5 C4 -120.23(13) . . . . ?
C6 Fe1 C5 C4 170.52(10) . . . . ?
C7 Fe1 C5 C4 -151.57(16) . . . . ?
C2 Fe1 C5 C4 -80.89(10) . . . . ?
C10 Fe1 C5 C4 125.96(10) . . . . ?
C8 Fe1 C5 C4 47.7(3) . . . . ?
C3 Fe1 C5 C4 -36.93(10) . . . . ?
C9 Fe1 C5 C4 84.53(12) . . . . ?
C6 Fe1 C5 C1 -69.25(11) . . . . ?
C7 Fe1 C5 C1 -31.3(2) . . . . ?
C2 Fe1 C5 C1 39.34(9) . . . . ?
C10 Fe1 C5 C1 -113.80(9) . . . . ?
C8 Fe1 C5 C1 167.9(3) . . . . ?
C3 Fe1 C5 C1 83.31(10) . . . . ?
C9 Fe1 C5 C1 -155.23(10) . . . . ?
C4 Fe1 C5 C1 120.23(13) . . . . ?
N2 P2 C6 C7 52.61(17) . . . . ?
P1 P2 C6 C7 -79.84(15) . . . . ?
Cr1 P2 C6 C7 -145.87(13) . . . . ?
N2 P2 C6 C10 -141.35(13) . . . . ?
P1 P2 C6 C10 86.20(13) . . . . ?
Cr1 P2 C6 C10 20.17(16) . . . . ?
N2 P2 C6 Fe1 135.97(8) . . . . ?
P1 P2 C6 Fe1 3.52(9) . . . . ?
Cr1 P2 C6 Fe1 -62.51(10) . . . . ?
C1 Fe1 C6 C7 117.99(10) . . . . ?
C2 Fe1 C6 C7 77.09(11) . . . . ?
C5 Fe1 C6 C7 156.97(10) . . . . ?
C10 Fe1 C6 C7 -117.51(14) . . . . ?
C8 Fe1 C6 C7 -37.54(11) . . . . ?
C3 Fe1 C6 C7 54.89(19) . . . . ?
C9 Fe1 C6 C7 -80.71(11) . . . . ?
C4 Fe1 C6 C7 174.54(17) . . . . ?
C1 Fe1 C6 C10 -124.50(9) . . . . ?
C7 Fe1 C6 C10 117.51(14) . . . . ?
C2 Fe1 C6 C10 -165.40(9) . . . . ?
C5 Fe1 C6 C10 -85.51(10) . . . . ?
C8 Fe1 C6 C10 79.97(11) . . . . ?
C3 Fe1 C6 C10 172.41(15) . . . . ?
C9 Fe1 C6 C10 36.81(10) . . . . ?
C4 Fe1 C6 C10 -67.9(2) . . . . ?
C1 Fe1 C6 P2 -6.03(10) . . . . ?
C7 Fe1 C6 P2 -124.01(14) . . . . ?
C2 Fe1 C6 P2 -46.93(11) . . . . ?
C5 Fe1 C6 P2 32.96(12) . . . . ?
C10 Fe1 C6 P2 118.47(13) . . . . ?
C8 Fe1 C6 P2 -161.56(12) . . . . ?
C3 Fe1 C6 P2 -69.12(19) . . . . ?
C9 Fe1 C6 P2 155.28(11) . . . . ?
C4 Fe1 C6 P2 50.5(2) . . . . ?
C10 C6 C7 C8 -0.62(19) . . . . ?
P2 C6 C7 C8 167.22(13) . . . . ?
Fe1 C6 C7 C8 60.31(13) . . . . ?
C10 C6 C7 Fe1 -60.93(11) . . . . ?
P2 C6 C7 Fe1 106.91(13) . . . . ?
C1 Fe1 C7 C8 165.57(11) . . . . ?
C6 Fe1 C7 C8 -119.12(16) . . . . ?
C2 Fe1 C7 C8 124.17(12) . . . . ?
C5 Fe1 C7 C8 -171.89(15) . . . . ?
C10 Fe1 C7 C8 -80.12(12) . . . . ?
C3 Fe1 C7 C8 85.32(13) . . . . ?
C9 Fe1 C7 C8 -36.81(12) . . . . ?
C4 Fe1 C7 C8 66.2(2) . . . . ?
C1 Fe1 C7 C6 -75.31(11) . . . . ?
C2 Fe1 C7 C6 -116.71(10) . . . . ?
C5 Fe1 C7 C6 -52.8(2) . . . . ?
C10 Fe1 C7 C6 39.00(10) . . . . ?
C8 Fe1 C7 C6 119.12(16) . . . . ?
C3 Fe1 C7 C6 -155.56(10) . . . . ?
C9 Fe1 C7 C6 82.30(11) . . . . ?
C4 Fe1 C7 C6 -174.68(17) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
Fe1 C7 C8 C9 59.09(13) . . . . ?
C6 C7 C8 Fe1 -58.94(12) . . . . ?
C1 Fe1 C8 C9 -151.24(15) . . . . ?
C6 Fe1 C8 C9 -81.82(12) . . . . ?
C7 Fe1 C8 C9 -120.30(17) . . . . ?
C2 Fe1 C8 C9 169.51(11) . . . . ?
C5 Fe1 C8 C9 47.3(3) . . . . ?
C10 Fe1 C8 C9 -37.04(11) . . . . ?
C3 Fe1 C8 C9 125.79(11) . . . . ?
C4 Fe1 C8 C9 84.48(13) . . . . ?
C1 Fe1 C8 C7 -30.9(2) . . . . ?
C6 Fe1 C8 C7 38.48(11) . . . . ?
C2 Fe1 C8 C7 -70.19(13) . . . . ?
C5 Fe1 C8 C7 167.6(2) . . . . ?
C10 Fe1 C8 C7 83.26(12) . . . . ?
C3 Fe1 C8 C7 -113.90(12) . . . . ?
C9 Fe1 C8 C7 120.30(17) . . . . ?
C4 Fe1 C8 C7 -155.22(11) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
Fe1 C8 C9 C10 58.21(12) . . . . ?
C7 C8 C9 Fe1 -57.81(13) . . . . ?
C1 Fe1 C9 C10 24.0(2) . . . . ?
C6 Fe1 C9 C10 -37.96(10) . . . . ?
C7 Fe1 C9 C10 -82.91(11) . . . . ?
C2 Fe1 C9 C10 -146.20(18) . . . . ?
C5 Fe1 C9 C10 74.86(12) . . . . ?
C8 Fe1 C9 C10 -120.16(15) . . . . ?
C3 Fe1 C9 C10 164.79(10) . . . . ?
C4 Fe1 C9 C10 119.98(10) . . . . ?
C1 Fe1 C9 C8 144.13(17) . . . . ?
C6 Fe1 C9 C8 82.20(11) . . . . ?
C7 Fe1 C9 C8 37.25(11) . . . . ?
C2 Fe1 C9 C8 -26.0(3) . . . . ?
C5 Fe1 C9 C8 -164.98(10) . . . . ?
C10 Fe1 C9 C8 120.16(15) . . . . ?
C3 Fe1 C9 C8 -75.05(13) . . . . ?
C4 Fe1 C9 C8 -119.86(11) . . . . ?
C8 C9 C10 C6 -0.8(2) . . . . ?
Fe1 C9 C10 C6 57.63(11) . . . . ?
C8 C9 C10 Fe1 -58.41(13) . . . . ?
C7 C6 C10 C9 0.87(18) . . . . ?
P2 C6 C10 C9 -167.77(12) . . . . ?
Fe1 C6 C10 C9 -59.36(12) . . . . ?
C7 C6 C10 Fe1 60.23(11) . . . . ?
P2 C6 C10 Fe1 -108.41(12) . . . . ?
C1 Fe1 C10 C9 -170.33(10) . . . . ?
C6 Fe1 C10 C9 120.01(14) . . . . ?
C7 Fe1 C10 C9 80.83(11) . . . . ?
C2 Fe1 C10 C9 152.15(16) . . . . ?
C5 Fe1 C10 C9 -125.88(10) . . . . ?
C8 Fe1 C10 C9 37.00(11) . . . . ?
C3 Fe1 C10 C9 -48.0(3) . . . . ?
C4 Fe1 C10 C9 -84.43(12) . . . . ?
C1 Fe1 C10 C6 69.65(11) . . . . ?
C7 Fe1 C10 C6 -39.18(9) . . . . ?
C2 Fe1 C10 C6 32.1(2) . . . . ?
C5 Fe1 C10 C6 114.11(9) . . . . ?
C8 Fe1 C10 C6 -83.01(10) . . . . ?
C3 Fe1 C10 C6 -168.1(2) . . . . ?
C9 Fe1 C10 C6 -120.01(14) . . . . ?
C4 Fe1 C10 C6 155.56(9) . . . . ?
C13 N1 C11 C12 -73.1(3) . . . . ?
P1 N1 C11 C12 83.6(2) . . . . ?
C11 N1 C13 C14 -67.6(3) . . . . ?
P1 N1 C13 C14 136.7(2) . . . . ?
C17 N2 C15 C16 103.5(2) . . . . ?
P2 N2 C15 C16 -75.6(2) . . . . ?
C15 N2 C17 C18 -67.5(3) . . . . ?
P2 N2 C17 C18 111.6(2) . . . . ?
N2 P2 Cr1 C22 62.66(9) . . . . ?
C6 P2 Cr1 C22 -96.58(9) . . . . ?
P1 P2 Cr1 C22 174.55(6) . . . . ?
N2 P2 Cr1 C20 -105.67(18) . . . . ?
C6 P2 Cr1 C20 95.09(18) . . . . ?
P1 P2 Cr1 C20 6.22(16) . . . . ?
N2 P2 Cr1 C19 152.21(9) . . . . ?
C6 P2 Cr1 C19 -7.03(9) . . . . ?
P1 P2 Cr1 C19 -95.90(6) . . . . ?
N2 P2 Cr1 C21 -25.73(9) . . . . ?
C6 P2 Cr1 C21 175.03(9) . . . . ?
P1 P2 Cr1 C21 86.16(6) . . . . ?
N2 P2 Cr1 P1 -111.89(7) . . . . ?
C6 P2 Cr1 P1 88.87(6) . . . . ?
N1 P1 Cr1 C22 96.15(16) . . . . ?
C1 P1 Cr1 C22 -102.85(16) . . . . ?
P2 P1 Cr1 C22 -12.53(15) . . . . ?
N1 P1 Cr1 C20 -69.17(9) . . . . ?
C1 P1 Cr1 C20 91.82(8) . . . . ?
P2 P1 Cr1 C20 -177.85(6) . . . . ?
N1 P1 Cr1 C19 -156.88(9) . . . . ?
C1 P1 Cr1 C19 4.12(8) . . . . ?
P2 P1 Cr1 C19 94.45(6) . . . . ?
N1 P1 Cr1 C21 15.97(9) . . . . ?
C1 P1 Cr1 C21 176.97(8) . . . . ?
P2 P1 Cr1 C21 -92.71(6) . . . . ?
N1 P1 Cr1 P2 108.68(7) . . . . ?
C1 P1 Cr1 P2 -90.33(6) . . . . ?
C22 Cr1 C19 O1 -58.3(16) . . . . ?
C20 Cr1 C19 O1 41.1(16) . . . . ?
C21 Cr1 C19 O1 10.4(19) . . . . ?
P2 Cr1 C19 O1 -158.0(16) . . . . ?
P1 Cr1 C19 O1 146.1(16) . . . . ?
C22 Cr1 C20 O2 10(22) . . . . ?
C19 Cr1 C20 O2 -77(22) . . . . ?
C21 Cr1 C20 O2 97(22) . . . . ?
P2 Cr1 C20 O2 178(100) . . . . ?
P1 Cr1 C20 O2 -177(100) . . . . ?
C22 Cr1 C21 O3 80(3) . . . . ?
C20 Cr1 C21 O3 -19(3) . . . . ?
C19 Cr1 C21 O3 12(3) . . . . ?
P2 Cr1 C21 O3 -180(100) . . . . ?
P1 Cr1 C21 O3 -125(3) . . . . ?
C20 Cr1 C22 O4 156(7) . . . . ?
C19 Cr1 C22 O4 -119(7) . . . . ?
C21 Cr1 C22 O4 70(7) . . . . ?
P2 Cr1 C22 O4 -20(7) . . . . ?
P1 Cr1 C22 O4 -10(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1506728'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 Fe2 N2 O4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         558.10

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.9538(7)
_cell_length_b                   10.0223(7)
_cell_length_c                   13.4542(10)
_cell_angle_alpha                111.2010(10)
_cell_angle_beta                 91.1450(10)
_cell_angle_gamma                107.1330(10)
_cell_volume                     1183.70(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5370
_cell_measurement_theta_min      2.1627
_cell_measurement_theta_max      27.2771
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576

_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            6717
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_full        27.28
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             5109
_reflns_number_gt                4829
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0824
_refine_ls_goodness_of_fit_ref   1.763
_refine_ls_restrained_S_all      1.763
_refine_ls_number_reflns         5109
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.14974(2) 0.39323(2) 0.18164(2) 0.01692(8) Uani d . . . 1 . .
Fe Fe2 0.58392(2) 0.58020(2) 0.21829(2) 0.01724(8) Uani d . . . 1 . .
P P1 0.28926(4) 0.57821(4) 0.32460(3) 0.01598(10) Uani d . . . 1 . .
P P2 0.31076(4) 0.29794(4) 0.21698(3) 0.01654(10) Uani d . . . 1 . .
O O1 -0.11215(14) 0.24049(17) 0.24661(11) 0.0403(3) Uani d . . . 1 . .
O O2 0.13257(16) 0.20008(18) -0.04336(10) 0.0458(4) Uani d . . . 1 . .
O O3 0.08372(19) 0.62388(18) 0.12449(13) 0.0528(4) Uani d . . . 1 . .
O O4 0.34295(14) 0.41631(15) 0.44567(9) 0.0323(3) Uani d . . . 1 . .
N N1 0.23383(14) 0.69996(14) 0.42171(10) 0.0208(3) Uani d . . . 1 . .
N N2 0.28453(15) 0.12104(16) 0.20401(13) 0.0293(3) Uani d . . . 1 . .
C C1 -0.00825(18) 0.30127(19) 0.22361(13) 0.0255(3) Uani d . . . 1 . .
C C2 0.13932(18) 0.2764(2) 0.04487(13) 0.0277(4) Uani d . . . 1 . .
C C3 0.1091(2) 0.5332(2) 0.14775(14) 0.0296(4) Uani d . . . 1 . .
C C4 0.34166(16) 0.43491(18) 0.36313(12) 0.0222(3) Uani d . . . 1 . .
C C5 0.32975(17) 0.84763(17) 0.49691(12) 0.0217(3) Uani d . . . 1 . .
H H5A 0.275 0.919 0.5201 0.026 Uiso calc U . R 1 . .
H H5B 0.4047 0.8876 0.4581 0.026 Uiso calc U . R 1 . .
C C6 0.4003(2) 0.8432(2) 0.59668(13) 0.0313(4) Uani d . . . 1 . .
H H6A 0.3274 0.8105 0.6385 0.047 Uiso calc U . R 1 . .
H H6B 0.4651 0.9443 0.6409 0.047 Uiso calc U . R 1 . .
H H6C 0.4539 0.7719 0.5748 0.047 Uiso calc U . R 1 . .
C C7 0.10151(18) 0.63919(19) 0.45989(14) 0.0280(4) Uani d . . . 1 . .
H H7A 0.1242 0.6455 0.5338 0.034 Uiso calc U . R 1 . .
H H7B 0.0569 0.5311 0.4131 0.034 Uiso calc U . R 1 . .
C C8 -0.0023(2) 0.7208(3) 0.4607(3) 0.0644(8) Uani d . . . 1 . .
H H8A 0.0354 0.8243 0.5149 0.097 Uiso calc U . R 1 . .
H H8B -0.0925 0.6678 0.4781 0.097 Uiso calc U . R 1 . .
H H8C -0.018 0.724 0.3896 0.097 Uiso calc U . R 1 . .
C C9 0.3633(2) 0.02568(19) 0.14081(15) 0.0321(4) Uani d . . . 1 . .
H H9A 0.3652 -0.0496 0.1718 0.038 Uiso calc U . R 1 . .
H H9B 0.4626 0.0895 0.1466 0.038 Uiso calc U . R 1 . .
C C10 0.3011(4) -0.0567(3) 0.02308(19) 0.0725(9) Uani d . . . 1 . .
H H10A 0.2022 -0.1188 0.0166 0.109 Uiso calc U . R 1 . .
H H10B 0.3561 -0.1218 -0.0141 0.109 Uiso calc U . R 1 . .
H H10C 0.3047 0.0171 -0.0095 0.109 Uiso calc U . R 1 . .
C C11 0.1533(2) 0.0420(2) 0.2376(2) 0.0440(5) Uani d . . . 1 . .
H H11A 0.0998 -0.0515 0.1756 0.053 Uiso calc U . R 1 . .
H H11B 0.0929 0.1078 0.257 0.053 Uiso calc U . R 1 . .
C C12 0.1806(3) 0.0012(3) 0.3305(2) 0.0543(6) Uani d . . . 1 . .
H H12A 0.2301 -0.0739 0.3091 0.082 Uiso calc U . R 1 . .
H H12B 0.09 -0.0412 0.3528 0.082 Uiso calc U . R 1 . .
H H12C 0.2394 0.0919 0.3907 0.082 Uiso calc U . R 1 . .
C C13 0.45736(16) 0.69013(17) 0.30603(11) 0.0184(3) Uani d . . . 1 . .
C C14 0.48352(17) 0.72873(17) 0.21365(12) 0.0214(3) Uani d . . . 1 . .
H H14 0.4134 0.712 0.1576 0.026 Uiso calc U . R 1 . .
C C15 0.63167(19) 0.79603(18) 0.22061(14) 0.0265(4) Uani d . . . 1 . .
H H15 0.6781 0.8331 0.1703 0.032 Uiso calc U . R 1 . .
C C16 0.69898(18) 0.79865(18) 0.31561(14) 0.0271(4) Uani d . . . 1 . .
H H16 0.7983 0.8378 0.3396 0.033 Uiso calc U . R 1 . .
C C17 0.59315(17) 0.73308(18) 0.36887(12) 0.0226(3) Uani d . . . 1 . .
H H17 0.609 0.7199 0.4341 0.027 Uiso calc U . R 1 . .
C C18 0.48187(16) 0.35537(16) 0.17648(12) 0.0188(3) Uani d . . . 1 . .
C C19 0.61721(17) 0.40102(18) 0.24011(14) 0.0248(3) Uani d . . . 1 . .
H H19 0.6324 0.3933 0.3075 0.03 Uiso calc U . R 1 . .
C C20 0.72447(18) 0.45982(19) 0.18474(15) 0.0291(4) Uani d . . . 1 . .
H H20 0.8238 0.4974 0.2086 0.035 Uiso calc U . R 1 . .
C C21 0.65823(19) 0.45287(19) 0.08791(14) 0.0275(4) Uani d . . . 1 . .
H H21 0.7057 0.4853 0.0361 0.033 Uiso calc U . R 1 . .
C C22 0.50833(18) 0.38901(17) 0.08134(12) 0.0227(3) Uani d . . . 1 . .
H H22 0.4386 0.3717 0.0248 0.027 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C3 . 1.7687(18) ?
Fe1 C2 . 1.7691(17) ?
Fe1 C1 . 1.7887(17) ?
Fe1 P1 . 2.2051(4) ?
Fe1 P2 . 2.2151(4) ?
Fe2 C17 . 2.0310(15) ?
Fe2 C13 . 2.0325(14) ?
Fe2 C18 . 2.0341(15) ?
Fe2 C19 . 2.0369(16) ?
Fe2 C14 . 2.0395(15) ?
Fe2 C22 . 2.0431(15) ?
Fe2 C16 . 2.0516(16) ?
Fe2 C21 . 2.0595(16) ?
Fe2 C20 . 2.0597(16) ?
Fe2 C15 . 2.0617(16) ?
P1 N1 . 1.6651(12) ?
P1 C13 . 1.7983(15) ?
P1 C4 . 1.8901(17) ?
P2 N2 . 1.6564(14) ?
P2 C18 . 1.7931(15) ?
P2 C4 . 1.9027(16) ?
O1 C1 . 1.146(2) ?
O2 C2 . 1.144(2) ?
O3 C3 . 1.152(2) ?
O4 C4 . 1.1911(19) ?
N1 C7 . 1.4664(19) ?
N1 C5 . 1.4736(19) ?
N2 C9 . 1.460(2) ?
N2 C11 . 1.486(2) ?
C5 C6 . 1.524(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.494(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.513(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.492(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.437(2) ?
C13 C17 . 1.441(2) ?
C14 C15 . 1.415(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.419(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.420(2) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.437(2) ?
C18 C22 . 1.447(2) ?
C19 C20 . 1.422(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.418(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.427(2) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Fe1 C2 . . 92.44(8) ?
C3 Fe1 C1 . . 105.06(8) ?
C2 Fe1 C1 . . 104.62(8) ?
C3 Fe1 P1 . . 87.55(6) ?
C2 Fe1 P1 . . 145.50(6) ?
C1 Fe1 P1 . . 108.68(5) ?
C3 Fe1 P2 . . 149.08(6) ?
C2 Fe1 P2 . . 86.70(6) ?
C1 Fe1 P2 . . 105.05(6) ?
P1 Fe1 P2 . . 76.313(16) ?
C17 Fe2 C13 . . 41.53(6) ?
C17 Fe2 C18 . . 121.54(6) ?
C13 Fe2 C18 . . 106.55(6) ?
C17 Fe2 C19 . . 105.25(7) ?
C13 Fe2 C19 . . 121.68(6) ?
C18 Fe2 C19 . . 41.34(6) ?
C17 Fe2 C14 . . 69.39(6) ?
C13 Fe2 C14 . . 41.31(6) ?
C18 Fe2 C14 . . 123.38(6) ?
C19 Fe2 C14 . . 159.41(7) ?
C17 Fe2 C22 . . 159.54(7) ?
C13 Fe2 C22 . . 123.33(6) ?
C18 Fe2 C22 . . 41.59(6) ?
C19 Fe2 C22 . . 69.42(7) ?
C14 Fe2 C22 . . 108.30(7) ?
C17 Fe2 C16 . . 40.72(6) ?
C13 Fe2 C16 . . 68.83(6) ?
C18 Fe2 C16 . . 157.88(7) ?
C19 Fe2 C16 . . 121.33(7) ?
C14 Fe2 C16 . . 68.30(7) ?
C22 Fe2 C16 . . 158.87(7) ?
C17 Fe2 C21 . . 157.35(7) ?
C13 Fe2 C21 . . 160.27(7) ?
C18 Fe2 C21 . . 68.97(6) ?
C19 Fe2 C21 . . 68.45(7) ?
C14 Fe2 C21 . . 123.99(7) ?
C22 Fe2 C21 . . 40.69(7) ?
C16 Fe2 C21 . . 122.60(7) ?
C17 Fe2 C20 . . 121.01(7) ?
C13 Fe2 C20 . . 157.79(7) ?
C18 Fe2 C20 . . 68.84(6) ?
C19 Fe2 C20 . . 40.60(7) ?
C14 Fe2 C20 . . 159.16(7) ?
C22 Fe2 C20 . . 68.52(7) ?
C16 Fe2 C20 . . 106.83(7) ?
C21 Fe2 C20 . . 40.26(7) ?
C17 Fe2 C15 . . 68.61(7) ?
C13 Fe2 C15 . . 68.68(6) ?
C18 Fe2 C15 . . 159.98(7) ?
C19 Fe2 C15 . . 157.86(7) ?
C14 Fe2 C15 . . 40.35(6) ?
C22 Fe2 C15 . . 123.60(7) ?
C16 Fe2 C15 . . 40.37(7) ?
C21 Fe2 C15 . . 108.59(7) ?
C20 Fe2 C15 . . 122.98(7) ?
N1 P1 C13 . . 104.83(7) ?
N1 P1 C4 . . 115.24(7) ?
C13 P1 C4 . . 101.66(7) ?
N1 P1 Fe1 . . 124.34(5) ?
C13 P1 Fe1 . . 118.30(5) ?
C4 P1 Fe1 . . 89.70(5) ?
N2 P2 C18 . . 104.55(7) ?
N2 P2 C4 . . 113.02(7) ?
C18 P2 C4 . . 101.85(7) ?
N2 P2 Fe1 . . 127.00(6) ?
C18 P2 Fe1 . . 117.64(5) ?
C4 P2 Fe1 . . 89.08(5) ?
C7 N1 C5 . . 115.46(12) ?
C7 N1 P1 . . 117.58(10) ?
C5 N1 P1 . . 123.07(10) ?
C9 N2 C11 . . 116.02(15) ?
C9 N2 P2 . . 124.42(12) ?
C11 N2 P2 . . 118.13(12) ?
O1 C1 Fe1 . . 177.38(15) ?
O2 C2 Fe1 . . 179.52(17) ?
O3 C3 Fe1 . . 179.03(18) ?
O4 C4 P1 . . 131.24(13) ?
O4 C4 P2 . . 132.03(14) ?
P1 C4 P2 . . 92.11(7) ?
N1 C5 C6 . . 114.39(14) ?
N1 C5 H5A . . 108.7 ?
C6 C5 H5A . . 108.7 ?
N1 C5 H5B . . 108.7 ?
C6 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N1 C7 C8 . . 113.17(16) ?
N1 C7 H7A . . 108.9 ?
C8 C7 H7A . . 108.9 ?
N1 C7 H7B . . 108.9 ?
C8 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.8 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C10 . . 113.46(19) ?
N2 C9 H9A . . 108.9 ?
C10 C9 H9A . . 108.9 ?
N2 C9 H9B . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 C12 . . 113.83(18) ?
N2 C11 H11A . . 108.8 ?
C12 C11 H11A . . 108.8 ?
N2 C11 H11B . . 108.8 ?
C12 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C17 . . 107.29(13) ?
C14 C13 P1 . . 125.10(12) ?
C17 C13 P1 . . 126.72(12) ?
C14 C13 Fe2 . . 69.61(8) ?
C17 C13 Fe2 . . 69.18(8) ?
P1 C13 Fe2 . . 118.05(8) ?
C15 C14 C13 . . 108.21(14) ?
C15 C14 Fe2 . . 70.67(9) ?
C13 C14 Fe2 . . 69.08(8) ?
C15 C14 H14 . . 125.9 ?
C13 C14 H14 . . 125.9 ?
Fe2 C14 H14 . . 125.9 ?
C14 C15 C16 . . 108.27(14) ?
C14 C15 Fe2 . . 68.98(9) ?
C16 C15 Fe2 . . 69.43(10) ?
C14 C15 H15 . . 125.9 ?
C16 C15 H15 . . 125.9 ?
Fe2 C15 H15 . . 127.3 ?
C15 C16 C17 . . 108.66(15) ?
C15 C16 Fe2 . . 70.20(9) ?
C17 C16 Fe2 . . 68.86(9) ?
C15 C16 H16 . . 125.7 ?
C17 C16 H16 . . 125.7 ?
Fe2 C16 H16 . . 126.8 ?
C16 C17 C13 . . 107.57(14) ?
C16 C17 Fe2 . . 70.42(9) ?
C13 C17 Fe2 . . 69.29(8) ?
C16 C17 H17 . . 126.2 ?
C13 C17 H17 . . 126.2 ?
Fe2 C17 H17 . . 125.7 ?
C19 C18 C22 . . 107.31(14) ?
C19 C18 P2 . . 126.45(12) ?
C22 C18 P2 . . 125.46(12) ?
C19 C18 Fe2 . . 69.44(9) ?
C22 C18 Fe2 . . 69.54(8) ?
P2 C18 Fe2 . . 118.43(8) ?
C20 C19 C18 . . 108.11(15) ?
C20 C19 Fe2 . . 70.56(9) ?
C18 C19 Fe2 . . 69.23(9) ?
C20 C19 H19 . . 125.9 ?
C18 C19 H19 . . 125.9 ?
Fe2 C19 H19 . . 125.8 ?
C21 C20 C19 . . 108.48(15) ?
C21 C20 Fe2 . . 69.86(10) ?
C19 C20 Fe2 . . 68.84(9) ?
C21 C20 H20 . . 125.8 ?
C19 C20 H20 . . 125.8 ?
Fe2 C20 H20 . . 127.1 ?
C20 C21 C22 . . 108.59(15) ?
C20 C21 Fe2 . . 69.88(9) ?
C22 C21 Fe2 . . 69.03(9) ?
C20 C21 H21 . . 125.7 ?
C22 C21 H21 . . 125.7 ?
Fe2 C21 H21 . . 127.0 ?
C21 C22 C18 . . 107.50(14) ?
C21 C22 Fe2 . . 70.27(9) ?
C18 C22 Fe2 . . 68.88(8) ?
C21 C22 H22 . . 126.2 ?
C18 C22 H22 . . 126.2 ?
Fe2 C22 H22 . . 126.2 ?

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1506729'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 Fe3 N2 O6 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         669.97

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.399(2)
_cell_length_b                   10.4784(12)
_cell_length_c                   15.5681(18)
_cell_angle_alpha                90
_cell_angle_beta                 121.0120(10)
_cell_angle_gamma                90
_cell_volume                     2712.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      5.7459
_cell_measurement_theta_max      26.4807
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368

_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7793
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             3245
_reflns_number_gt                3005
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0523
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         3245
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.7926P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.44830(2) 0.21027(2) 0.65337(2) 0.01689(6) Uani d . . . 1 . .
Fe Fe2 0.5 0.60474(2) 0.75 0.01853(7) Uani d T P S 1 . .
P P1 0.43385(2) 0.31161(3) 0.76721(2) 0.01563(7) Uani d . . . 1 . .
N N1 0.36501(6) 0.26171(10) 0.79588(8) 0.0194(2) Uani d . . . 1 . .
O O1 0.32485(8) 0.02069(11) 0.61727(11) 0.0477(3) Uani d . . . 1 . .
O O2 0.52750(7) 0.00593(10) 0.60661(9) 0.0395(3) Uani d . . . 1 . .
O O3 0.36593(7) 0.37259(11) 0.47598(8) 0.0400(3) Uani d . . . 1 . .
C C1 0.37187(9) 0.09662(13) 0.63284(11) 0.0275(3) Uani d . . . 1 . .
C C2 0.49736(9) 0.08802(13) 0.62297(11) 0.0254(3) Uani d . . . 1 . .
C C3 0.39738(8) 0.30755(13) 0.54470(10) 0.0243(3) Uani d . . . 1 . .
C C4 0.42799(7) 0.48354(12) 0.76700(10) 0.0186(2) Uani d . . . 1 . .
C C5 0.46851(8) 0.56569(13) 0.85322(11) 0.0224(3) Uani d . . . 1 . .
C C6 0.44760(9) 0.69414(13) 0.82017(12) 0.0281(3) Uani d . . . 1 . .
C C7 0.39416(9) 0.69330(14) 0.71555(13) 0.0284(3) Uani d . . . 1 . .
C C8 0.38110(8) 0.56447(13) 0.68156(11) 0.0230(3) Uani d . . . 1 . .
C C9 0.27906(8) 0.26839(14) 0.71768(12) 0.0267(3) Uani d . . . 1 . .
C C10 0.23554(11) 0.39019(18) 0.71454(19) 0.0447(5) Uani d . . . 1 . .
C C11 0.38376(10) 0.29385(15) 0.89795(12) 0.0290(3) Uani d . . . 1 . .
C C12 0.34361(12) 0.2038(2) 0.93568(14) 0.0404(4) Uani d . . . 1 . .
H H1 0.5027(10) 0.5408(15) 0.9156(13) 0.023(4) Uiso d . . . 1 . .
H H4 0.3508(11) 0.5395(16) 0.6164(13) 0.031(4) Uiso d . . . 1 . .
H H2 0.4673(11) 0.7620(18) 0.8616(14) 0.033(5) Uiso d . . . 1 . .
H H3 0.3746(11) 0.7601(18) 0.6770(13) 0.033(5) Uiso d . . . 1 . .
H H5 0.2755(11) 0.2576(17) 0.6553(14) 0.033(5) Uiso d . . . 1 . .
H H6 0.2528(11) 0.1957(16) 0.7283(13) 0.030(4) Uiso d . . . 1 . .
H H8 0.1831(17) 0.389(3) 0.658(2) 0.088(9) Uiso d . . . 1 . .
H H7 0.2600(12) 0.463(2) 0.7035(15) 0.052(6) Uiso d . . . 1 . .
H H9 0.2365(13) 0.406(2) 0.7784(18) 0.057(6) Uiso d . . . 1 . .
H H10 0.4382(11) 0.2881(16) 0.9376(13) 0.031(5) Uiso d . . . 1 . .
H H11 0.3699(10) 0.3843(16) 0.9014(13) 0.030(4) Uiso d . . . 1 . .
H H14 0.2855(14) 0.213(2) 0.8976(17) 0.055(6) Uiso d . . . 1 . .
H H12 0.3580(13) 0.110(2) 0.9319(16) 0.051(6) Uiso d . . . 1 . .
H H13 0.3621(13) 0.222(2) 1.0013(17) 0.049(6) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C3 . 1.7762(14) ?
Fe1 C1 . 1.7974(14) ?
Fe1 C2 . 1.7985(14) ?
Fe1 P1 . 2.2044(4) ?
Fe1 P1 2_656 2.2293(4) ?
Fe1 Fe1 2_656 2.6186(4) ?
Fe2 C4 . 2.0039(12) ?
Fe2 C4 2_656 2.0040(12) ?
Fe2 C8 2_656 2.0251(13) ?
Fe2 C8 . 2.0251(13) ?
Fe2 C5 . 2.0333(14) ?
Fe2 C5 2_656 2.0333(14) ?
Fe2 C7 2_656 2.0566(14) ?
Fe2 C7 . 2.0566(14) ?
Fe2 C6 2_656 2.0611(14) ?
Fe2 C6 . 2.0612(14) ?
P1 N1 . 1.6941(11) ?
P1 C4 . 1.8050(13) ?
P1 Fe1 2_656 2.2293(4) ?
N1 C11 . 1.4748(18) ?
N1 C9 . 1.4749(17) ?
O1 C1 . 1.1384(18) ?
O2 C2 . 1.1402(17) ?
O3 C3 . 1.1440(18) ?
C4 C8 . 1.4385(18) ?
C4 C5 . 1.4399(18) ?
C5 C6 . 1.4232(19) ?
C5 H1 . 0.888(17) ?
C6 C7 . 1.410(2) ?
C6 H2 . 0.902(19) ?
C7 C8 . 1.424(2) ?
C7 H3 . 0.871(19) ?
C8 H4 . 0.910(18) ?
C9 C10 . 1.517(2) ?
C9 H5 . 0.945(19) ?
C9 H6 . 0.976(18) ?
C10 H8 . 0.94(3) ?
C10 H7 . 0.96(2) ?
C10 H9 . 1.00(2) ?
C11 C12 . 1.521(2) ?
C11 H10 . 0.910(19) ?
C11 H11 . 0.994(17) ?
C12 H14 . 0.97(2) ?
C12 H12 . 1.03(2) ?
C12 H13 . 0.91(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Fe1 C1 . . 102.00(7) ?
C3 Fe1 C2 . . 105.55(7) ?
C1 Fe1 C2 . . 88.92(6) ?
C3 Fe1 P1 . . 104.51(5) ?
C1 Fe1 P1 . . 91.55(5) ?
C2 Fe1 P1 . . 149.13(5) ?
C3 Fe1 P1 . 2_656 99.39(4) ?
C1 Fe1 P1 . 2_656 158.51(5) ?
C2 Fe1 P1 . 2_656 87.41(5) ?
P1 Fe1 P1 . 2_656 80.997(16) ?
C3 Fe1 Fe1 . 2_656 144.61(4) ?
C1 Fe1 Fe1 . 2_656 106.12(5) ?
C2 Fe1 Fe1 . 2_656 96.11(5) ?
P1 Fe1 Fe1 . 2_656 54.241(12) ?
P1 Fe1 Fe1 2_656 2_656 53.360(10) ?
C4 Fe2 C4 . 2_656 101.34(7) ?
C4 Fe2 C8 . 2_656 118.75(6) ?
C4 Fe2 C8 2_656 2_656 41.83(5) ?
C4 Fe2 C8 . . 41.83(5) ?
C4 Fe2 C8 2_656 . 118.75(6) ?
C8 Fe2 C8 2_656 . 155.94(8) ?
C4 Fe2 C5 . . 41.78(5) ?
C4 Fe2 C5 2_656 . 119.38(5) ?
C8 Fe2 C5 2_656 . 105.47(6) ?
C8 Fe2 C5 . . 69.47(6) ?
C4 Fe2 C5 . 2_656 119.38(5) ?
C4 Fe2 C5 2_656 2_656 41.78(5) ?
C8 Fe2 C5 2_656 2_656 69.47(6) ?
C8 Fe2 C5 . 2_656 105.47(6) ?
C5 Fe2 C5 . 2_656 156.78(8) ?
C4 Fe2 C7 . 2_656 157.19(6) ?
C4 Fe2 C7 2_656 2_656 69.52(5) ?
C8 Fe2 C7 2_656 2_656 40.83(6) ?
C8 Fe2 C7 . 2_656 160.85(6) ?
C5 Fe2 C7 . 2_656 123.42(6) ?
C5 Fe2 C7 2_656 2_656 68.33(6) ?
C4 Fe2 C7 . . 69.52(5) ?
C4 Fe2 C7 2_656 . 157.18(6) ?
C8 Fe2 C7 2_656 . 160.85(6) ?
C8 Fe2 C7 . . 40.83(6) ?
C5 Fe2 C7 . . 68.33(6) ?
C5 Fe2 C7 2_656 . 123.42(6) ?
C7 Fe2 C7 2_656 . 126.36(8) ?
C4 Fe2 C6 . 2_656 157.79(6) ?
C4 Fe2 C6 2_656 2_656 69.53(5) ?
C8 Fe2 C6 2_656 2_656 68.56(6) ?
C8 Fe2 C6 . 2_656 123.70(6) ?
C5 Fe2 C6 . 2_656 160.28(6) ?
C5 Fe2 C6 2_656 2_656 40.68(5) ?
C7 Fe2 C6 2_656 2_656 40.04(7) ?
C7 Fe2 C6 . 2_656 110.82(6) ?
C4 Fe2 C6 . . 69.53(5) ?
C4 Fe2 C6 2_656 . 157.79(6) ?
C8 Fe2 C6 2_656 . 123.70(6) ?
C8 Fe2 C6 . . 68.56(6) ?
C5 Fe2 C6 . . 40.67(5) ?
C5 Fe2 C6 2_656 . 160.28(6) ?
C7 Fe2 C6 2_656 . 110.82(6) ?
C7 Fe2 C6 . . 40.04(7) ?
C6 Fe2 C6 2_656 . 125.94(8) ?
N1 P1 C4 . . 104.54(6) ?
N1 P1 Fe1 . . 120.48(4) ?
C4 P1 Fe1 . . 120.89(4) ?
N1 P1 Fe1 . 2_656 115.41(4) ?
C4 P1 Fe1 . 2_656 121.47(4) ?
Fe1 P1 Fe1 . 2_656 72.399(14) ?
C11 N1 C9 . . 115.14(11) ?
C11 N1 P1 . . 115.03(9) ?
C9 N1 P1 . . 118.51(9) ?
O1 C1 Fe1 . . 176.39(13) ?
O2 C2 Fe1 . . 176.25(13) ?
O3 C3 Fe1 . . 178.29(13) ?
C8 C4 C5 . . 106.91(11) ?
C8 C4 P1 . . 126.82(10) ?
C5 C4 P1 . . 126.26(10) ?
C8 C4 Fe2 . . 69.87(7) ?
C5 C4 Fe2 . . 70.20(7) ?
P1 C4 Fe2 . . 125.82(7) ?
C6 C5 C4 . . 108.14(13) ?
C6 C5 Fe2 . . 70.71(8) ?
C4 C5 Fe2 . . 68.02(7) ?
C6 C5 H1 . . 125.9(11) ?
C4 C5 H1 . . 125.9(11) ?
Fe2 C5 H1 . . 124.3(10) ?
C7 C6 C5 . . 108.34(13) ?
C7 C6 Fe2 . . 69.81(8) ?
C5 C6 Fe2 . . 68.61(8) ?
C7 C6 H2 . . 128.3(12) ?
C5 C6 H2 . . 123.4(12) ?
Fe2 C6 H2 . . 126.5(11) ?
C6 C7 C8 . . 108.62(12) ?
C6 C7 Fe2 . . 70.15(8) ?
C8 C7 Fe2 . . 68.39(7) ?
C6 C7 H3 . . 126.2(12) ?
C8 C7 H3 . . 125.0(12) ?
Fe2 C7 H3 . . 124.3(12) ?
C7 C8 C4 . . 107.97(12) ?
C7 C8 Fe2 . . 70.77(8) ?
C4 C8 Fe2 . . 68.30(7) ?
C7 C8 H4 . . 125.2(11) ?
C4 C8 H4 . . 126.8(11) ?
Fe2 C8 H4 . . 123.6(11) ?
N1 C9 C10 . . 116.12(14) ?
N1 C9 H5 . . 107.2(11) ?
C10 C9 H5 . . 108.9(11) ?
N1 C9 H6 . . 106.8(10) ?
C10 C9 H6 . . 109.4(10) ?
H5 C9 H6 . . 108.2(15) ?
C9 C10 H8 . . 109.6(17) ?
C9 C10 H7 . . 110.8(12) ?
H8 C10 H7 . . 104.(2) ?
C9 C10 H9 . . 112.3(13) ?
H8 C10 H9 . . 113.(2) ?
H7 C10 H9 . . 107.1(18) ?
N1 C11 C12 . . 112.54(13) ?
N1 C11 H10 . . 105.7(11) ?
C12 C11 H10 . . 110.1(11) ?
N1 C11 H11 . . 110.7(10) ?
C12 C11 H11 . . 111.3(10) ?
H10 C11 H11 . . 106.1(14) ?
C11 C12 H14 . . 111.6(13) ?
C11 C12 H12 . . 111.2(12) ?
H14 C12 H12 . . 108.8(17) ?
C11 C12 H13 . . 108.5(13) ?
H14 C12 H13 . . 109.0(18) ?
H12 C12 H13 . . 107.7(17) ?

