# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_Ph2PPrDIFeBr2
_database_code_depnum_ccdc_archive 'CCDC 1420990'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H38 Br2 Fe N2 P2, 2(C H Cl3)'
_chemical_formula_sum            'C36 H40 Br2 Cl6 Fe N2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         991.01

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6315(18)
_cell_length_b                   25.473(4)
_cell_length_c                   14.959(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.028(3)
_cell_angle_gamma                90
_cell_volume                     4051.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.3497
_cell_measurement_theta_max      25.5012
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992

_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            33515
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             7417
_reflns_number_gt                6825
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0840
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         7417
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+6.8611P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.629
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2013.6-2 (Bruker-AXS, 2013)'

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
Br Br1 1.04990(4) 0.20801(2) 0.65171(3) 0.01772(10) Uani d . . . 1 . .
Br Br2 1.04292(4) 0.28674(2) 0.45509(3) 0.01840(10) Uani d . . . 1 . .
Fe Fe1 0.88024(5) 0.24620(2) 0.55542(4) 0.01347(12) Uani d . . . 1 . .
P P1 0.88024(10) 0.31884(4) 0.64437(7) 0.0138(2) Uani d . . . 1 . .
P P2 0.88694(10) 0.17437(4) 0.46487(8) 0.0156(2) Uani d . . . 1 . .
N N1 0.7432(3) 0.22676(13) 0.6342(3) 0.0176(8) Uani d . . . 1 . .
N N2 0.7385(4) 0.26306(14) 0.4811(3) 0.0184(8) Uani d . . . 1 . .
C C1 0.5090(4) 0.2237(2) 0.6561(4) 0.0362(13) Uani d . . . 1 . .
H H1A 0.4702 0.1913 0.6338 0.054 Uiso calc U . R 1 . .
H H1B 0.4505 0.253 0.6481 0.054 Uiso calc U . R 1 . .
H H1C 0.5288 0.2197 0.7197 0.054 Uiso calc U . R 1 . .
C C2 0.6284(4) 0.23442(16) 0.6047(3) 0.0201(10) Uani d . . . 1 . .
C C3 0.6268(5) 0.25353(17) 0.5149(3) 0.0219(10) Uani d . . . 1 . .
C C4 0.5042(4) 0.2617(2) 0.4678(3) 0.0298(12) Uani d . . . 1 . .
H H4A 0.52 0.2726 0.406 0.045 Uiso calc U . R 1 . .
H H4B 0.4558 0.2889 0.4987 0.045 Uiso calc U . R 1 . .
H H4C 0.4564 0.2288 0.4678 0.045 Uiso calc U . R 1 . .
C C5 0.7580(4) 0.21244(17) 0.7295(3) 0.0198(10) Uani d . . . 1 . .
H H5A 0.8379 0.1931 0.7381 0.024 Uiso calc U . R 1 . .
H H5B 0.6879 0.1893 0.7481 0.024 Uiso calc U . R 1 . .
C C6 0.7584(4) 0.26217(18) 0.7866(3) 0.0224(10) Uani d . . . 1 . .
H H6A 0.7672 0.2521 0.8503 0.027 Uiso calc U . R 1 . .
H H6B 0.6765 0.2802 0.7797 0.027 Uiso calc U . R 1 . .
C C7 0.8641(4) 0.30049(17) 0.7623(3) 0.0178(9) Uani d . . . 1 . .
H H7A 0.9447 0.2849 0.7821 0.021 Uiso calc U . R 1 . .
H H7B 0.8514 0.333 0.7973 0.021 Uiso calc U . R 1 . .
C C8 0.7495(4) 0.36328(16) 0.6227(3) 0.0159(9) Uani d . . . 1 . .
C C9 0.6656(4) 0.38103(18) 0.6879(3) 0.0219(10) Uani d . . . 1 . .
H H9 0.6756 0.3701 0.7482 0.026 Uiso calc U . R 1 . .
C C10 0.5670(4) 0.41489(18) 0.6649(3) 0.0262(11) Uani d . . . 1 . .
H H10 0.511 0.4275 0.7095 0.031 Uiso calc U . R 1 . .
C C11 0.5521(5) 0.4297(2) 0.5779(4) 0.0337(12) Uani d . . . 1 . .
H H11 0.484 0.452 0.5621 0.04 Uiso calc U . R 1 . .
C C12 0.6340(5) 0.41296(19) 0.5124(3) 0.0308(12) Uani d . . . 1 . .
H H12 0.6223 0.4238 0.4522 0.037 Uiso calc U . R 1 . .
C C13 0.7340(4) 0.38005(17) 0.5347(3) 0.0247(10) Uani d . . . 1 . .
H H13 0.7916 0.3691 0.4899 0.03 Uiso calc U . R 1 . .
C C14 1.0143(4) 0.36425(16) 0.6533(3) 0.0168(9) Uani d . . . 1 . .
C C15 1.1370(4) 0.34544(16) 0.6431(3) 0.0171(9) Uani d . . . 1 . .
H H15 1.1509 0.3097 0.6281 0.02 Uiso calc U . R 1 . .
C C16 1.2379(4) 0.37885(18) 0.6549(3) 0.0203(10) Uani d . . . 1 . .
H H16 1.3212 0.3661 0.6475 0.024 Uiso calc U . R 1 . .
C C17 1.2179(4) 0.43078(18) 0.6775(3) 0.0260(11) Uani d . . . 1 . .
H H17 1.2877 0.4536 0.6856 0.031 Uiso calc U . R 1 . .
C C18 1.0965(5) 0.44983(18) 0.6883(4) 0.0306(12) Uani d . . . 1 . .
H H18 1.0833 0.4855 0.7041 0.037 Uiso calc U . R 1 . .
C C19 0.9952(4) 0.41679(18) 0.6762(3) 0.0239(11) Uani d . . . 1 . .
H H19 0.9121 0.4298 0.6834 0.029 Uiso calc U . R 1 . .
C C20 0.7510(4) 0.27824(18) 0.3851(3) 0.0223(10) Uani d . . . 1 . .
H H20A 0.8292 0.2987 0.3764 0.027 Uiso calc U . R 1 . .
H H20B 0.6789 0.3005 0.3673 0.027 Uiso calc U . R 1 . .
C C21 0.7544(4) 0.22941(19) 0.3276(3) 0.0231(10) Uani d . . . 1 . .
H H21A 0.7586 0.2402 0.2641 0.028 Uiso calc U . R 1 . .
H H21B 0.6747 0.2099 0.336 0.028 Uiso calc U . R 1 . .
C C22 0.8646(4) 0.19212(17) 0.3471(3) 0.0203(9) Uani d . . . 1 . .
H H22A 0.943 0.2087 0.3251 0.024 Uiso calc U . R 1 . .
H H22B 0.8518 0.1595 0.3123 0.024 Uiso calc U . R 1 . .
C C23 0.7606(4) 0.12798(18) 0.4913(4) 0.0242(11) Uani d . . . 1 . .
C C24 0.7512(5) 0.10922(18) 0.5773(4) 0.0309(12) Uani d . . . 1 . .
H H24 0.8121 0.1195 0.6203 0.037 Uiso calc U . R 1 . .
C C25 0.6547(6) 0.0755(2) 0.6027(4) 0.0467(16) Uani d . . . 1 . .
H H25 0.65 0.0624 0.662 0.056 Uiso calc U . R 1 . .
C C26 0.5658(5) 0.0614(2) 0.5396(5) 0.0450(16) Uani d . . . 1 . .
H H26 0.4969 0.0399 0.5566 0.054 Uiso calc U . R 1 . .
C C27 0.5756(5) 0.0780(2) 0.4541(5) 0.0420(15) Uani d . . . 1 . .
H H27 0.5159 0.0665 0.411 0.05 Uiso calc U . R 1 . .
C C28 0.6733(4) 0.11210(18) 0.4282(4) 0.0313(13) Uani d . . . 1 . .
H H28 0.6793 0.124 0.3681 0.038 Uiso calc U . R 1 . .
C C29 1.0240(4) 0.13102(15) 0.4515(3) 0.0153(9) Uani d . . . 1 . .
C C30 1.0068(4) 0.07839(18) 0.4283(4) 0.0272(12) Uani d . . . 1 . .
H H30 0.9242 0.0647 0.422 0.033 Uiso calc U . R 1 . .
C C31 1.1100(5) 0.04608(18) 0.4143(4) 0.0291(11) Uani d . . . 1 . .
H H31 1.0978 0.0102 0.3995 0.035 Uiso calc U . R 1 . .
C C32 1.2316(4) 0.06606(18) 0.4219(3) 0.0239(11) Uani d . . . 1 . .
H H32 1.3023 0.0443 0.4104 0.029 Uiso calc U . R 1 . .
C C33 1.2479(4) 0.11741(17) 0.4459(3) 0.0209(10) Uani d . . . 1 . .
H H33 1.3308 0.1309 0.4524 0.025 Uiso calc U . R 1 . .
C C34 1.1459(4) 0.15037(16) 0.4610(3) 0.0178(9) Uani d . . . 1 . .
H H34 1.1591 0.1859 0.4777 0.021 Uiso calc U . R 1 . .
C C1S 0.1614(6) 0.4190(2) 0.4305(4) 0.0453(15) Uani d . . . 1 . .
H H1S 0.127 0.4009 0.4846 0.054 Uiso calc U . R 1 . .
Cl Cl1 0.0504(2) 0.41488(6) 0.34502(13) 0.0706(6) Uani d . . . 1 . .
Cl Cl2 0.1921(2) 0.48384(6) 0.45760(13) 0.0729(6) Uani d . . . 1 . .
Cl Cl3 0.30173(16) 0.38709(8) 0.39830(14) 0.0652(5) Uani d . . . 1 . .
C C2S 0.1673(5) 0.07788(19) 0.6857(4) 0.0288(11) Uani d . . . 1 . .
H H2S 0.1411 0.1022 0.6367 0.035 Uiso calc U . R 1 . .
Cl Cl4 0.23090(12) 0.02039(5) 0.63760(9) 0.0340(3) Uani d . . . 1 . .
Cl Cl5 0.03491(15) 0.06267(6) 0.75103(11) 0.0506(4) Uani d . . . 1 . .
Cl Cl6 0.28208(15) 0.10863(6) 0.74980(15) 0.0644(5) Uani 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
Br1 Fe1 . 2.5044(7) ?
Br2 Fe1 . 2.5125(8) ?
Fe1 N2 . 1.921(4) ?
Fe1 N1 . 1.939(4) ?
Fe1 P2 . 2.2775(13) ?
Fe1 P1 . 2.2792(12) ?
P1 C8 . 1.822(4) ?
P1 C7 . 1.834(4) ?
P1 C14 . 1.840(4) ?
P2 C23 . 1.833(5) ?
P2 C22 . 1.835(5) ?
P2 C29 . 1.840(4) ?
N1 C2 . 1.312(6) ?
N1 C5 . 1.480(6) ?
N2 C3 . 1.314(6) ?
N2 C20 . 1.493(6) ?
C1 C2 . 1.509(7) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.429(6) ?
C3 C4 . 1.496(6) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C6 . 1.528(6) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.532(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C13 . 1.393(6) ?
C8 C9 . 1.398(6) ?
C9 C10 . 1.400(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.365(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(7) ?
C11 H11 . 0.95 ?
C12 C13 . 1.395(7) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.396(6) ?
C14 C15 . 1.398(6) ?
C15 C16 . 1.381(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.379(6) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.513(7) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.536(6) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.376(7) ?
C23 C28 . 1.383(7) ?
C24 C25 . 1.391(7) ?
C24 H24 . 0.95 ?
C25 C26 . 1.383(9) ?
C25 H25 . 0.95 ?
C26 C27 . 1.350(9) ?
C26 H26 . 0.95 ?
C27 C28 . 1.410(7) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C34 . 1.393(6) ?
C29 C30 . 1.397(6) ?
C30 C31 . 1.388(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.393(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.368(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.391(6) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C1S Cl2 . 1.732(6) ?
C1S Cl1 . 1.742(6) ?
C1S Cl3 . 1.766(7) ?
C1S H1S . 1.0 ?
C2S Cl6 . 1.738(5) ?
C2S Cl5 . 1.757(5) ?
C2S Cl4 . 1.766(5) ?
C2S H2S . 1.0 ?

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
N2 Fe1 N1 . . 79.60(15) ?
N2 Fe1 P2 . . 81.95(11) ?
N1 Fe1 P2 . . 100.38(11) ?
N2 Fe1 P1 . . 98.99(11) ?
N1 Fe1 P1 . . 81.50(11) ?
P2 Fe1 P1 . . 178.04(5) ?
N2 Fe1 Br1 . . 169.85(11) ?
N1 Fe1 Br1 . . 95.31(11) ?
P2 Fe1 Br1 . . 90.42(4) ?
P1 Fe1 Br1 . . 88.84(3) ?
N2 Fe1 Br2 . . 95.87(12) ?
N1 Fe1 Br2 . . 170.34(11) ?
P2 Fe1 Br2 . . 87.32(4) ?
P1 Fe1 Br2 . . 90.87(4) ?
Br1 Fe1 Br2 . . 90.42(2) ?
C8 P1 C7 . . 105.0(2) ?
C8 P1 C14 . . 102.31(19) ?
C7 P1 C14 . . 99.4(2) ?
C8 P1 Fe1 . . 113.62(14) ?
C7 P1 Fe1 . . 110.79(15) ?
C14 P1 Fe1 . . 123.53(15) ?
C23 P2 C22 . . 105.7(2) ?
C23 P2 C29 . . 102.55(19) ?
C22 P2 C29 . . 98.37(19) ?
C23 P2 Fe1 . . 111.52(16) ?
C22 P2 Fe1 . . 111.67(14) ?
C29 P2 Fe1 . . 124.88(14) ?
C2 N1 C5 . . 117.4(4) ?
C2 N1 Fe1 . . 117.2(3) ?
C5 N1 Fe1 . . 124.7(3) ?
C3 N2 C20 . . 119.9(4) ?
C3 N2 Fe1 . . 116.4(3) ?
C20 N2 Fe1 . . 123.0(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 112.2(5) ?
N1 C2 C1 . . 125.7(4) ?
C3 C2 C1 . . 122.1(4) ?
N2 C3 C2 . . 114.5(4) ?
N2 C3 C4 . . 125.5(4) ?
C2 C3 C4 . . 120.0(5) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C6 . . 109.6(3) ?
N1 C5 H5A . . 109.8 ?
C6 C5 H5A . . 109.8 ?
N1 C5 H5B . . 109.8 ?
C6 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.2 ?
C5 C6 C7 . . 113.4(4) ?
C5 C6 H6A . . 108.9 ?
C7 C6 H6A . . 108.9 ?
C5 C6 H6B . . 108.9 ?
C7 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
C6 C7 P1 . . 117.4(3) ?
C6 C7 H7A . . 108.0 ?
P1 C7 H7A . . 108.0 ?
C6 C7 H7B . . 108.0 ?
P1 C7 H7B . . 108.0 ?
H7A C7 H7B . . 107.2 ?
C13 C8 C9 . . 119.0(4) ?
C13 C8 P1 . . 116.7(3) ?
C9 C8 P1 . . 124.3(3) ?
C8 C9 C10 . . 120.4(4) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 119.4(5) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 121.3(5) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C11 C12 C13 . . 119.9(5) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C8 C13 C12 . . 120.0(5) ?
C8 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C19 C14 C15 . . 119.4(4) ?
C19 C14 P1 . . 120.5(3) ?
C15 C14 P1 . . 120.0(3) ?
C16 C15 C14 . . 120.0(4) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 120.1(4) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.4(4) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C19 C18 C17 . . 119.8(4) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C14 . . 120.3(4) ?
C18 C19 H19 . . 119.9 ?
C14 C19 H19 . . 119.9 ?
N2 C20 C21 . . 109.6(4) ?
N2 C20 H20A . . 109.7 ?
C21 C20 H20A . . 109.7 ?
N2 C20 H20B . . 109.7 ?
C21 C20 H20B . . 109.7 ?
H20A C20 H20B . . 108.2 ?
C20 C21 C22 . . 114.8(4) ?
C20 C21 H21A . . 108.6 ?
C22 C21 H21A . . 108.6 ?
C20 C21 H21B . . 108.6 ?
C22 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C21 C22 P2 . . 115.7(3) ?
C21 C22 H22A . . 108.4 ?
P2 C22 H22A . . 108.4 ?
C21 C22 H22B . . 108.4 ?
P2 C22 H22B . . 108.4 ?
H22A C22 H22B . . 107.4 ?
C24 C23 C28 . . 119.2(5) ?
C24 C23 P2 . . 118.6(4) ?
C28 C23 P2 . . 122.2(4) ?
C23 C24 C25 . . 121.6(5) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C26 C25 C24 . . 118.5(6) ?
C26 C25 H25 . . 120.7 ?
C24 C25 H25 . . 120.7 ?
C27 C26 C25 . . 120.8(5) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C28 . . 120.7(5) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C23 C28 C27 . . 119.1(6) ?
C23 C28 H28 . . 120.5 ?
C27 C28 H28 . . 120.5 ?
C34 C29 C30 . . 119.1(4) ?
C34 C29 P2 . . 120.9(3) ?
C30 C29 P2 . . 120.0(3) ?
C31 C30 C29 . . 120.2(4) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C32 . . 120.3(4) ?
C30 C31 H31 . . 119.8 ?
C32 C31 H31 . . 119.8 ?
C33 C32 C31 . . 119.2(4) ?
C33 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C32 C33 C34 . . 121.4(4) ?
C32 C33 H33 . . 119.3 ?
C34 C33 H33 . . 119.3 ?
C33 C34 C29 . . 119.7(4) ?
C33 C34 H34 . . 120.1 ?
C29 C34 H34 . . 120.1 ?
Cl2 C1S Cl1 . . 110.9(3) ?
Cl2 C1S Cl3 . . 110.1(3) ?
Cl1 C1S Cl3 . . 110.1(3) ?
Cl2 C1S H1S . . 108.6 ?
Cl1 C1S H1S . . 108.6 ?
Cl3 C1S H1S . . 108.6 ?
Cl6 C2S Cl5 . . 110.8(3) ?
Cl6 C2S Cl4 . . 109.3(3) ?
Cl5 C2S Cl4 . . 110.5(3) ?
Cl6 C2S H2S . . 108.7 ?
Cl5 C2S H2S . . 108.7 ?
Cl4 C2S H2S . . 108.7 ?


# start Validation Reply Form
_vrf_PLAT220_CG_001_210          
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: C positions range from inner core to outermost bonds
;
_vrf_PLAT244_CG_001_210          
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of         C1S Check 
RESPONSE: Carbon is center of trichloromethane
;
_vrf_PLAT341_CG_001_210          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0067 Ang.  
RESPONSE: Crystal is ~50/50 nonmerohedral twin, which will effect quality
of data.
;
# end Validation Reply Form






####################################################################### 
# 
# 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_Ph2PPrDIFeN2
_database_code_depnum_ccdc_archive 'CCDC 1420991'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H38 Fe N4 P2'
_chemical_formula_sum            'C34 H38 Fe N4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         620.47

_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                   9.2948(5)
_cell_length_b                   12.9539(7)
_cell_length_c                   13.7381(7)
_cell_angle_alpha                79.3091(8)
_cell_angle_beta                 77.1334(9)
_cell_angle_gamma                72.6186(8)
_cell_volume                     1526.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      2.3334
_cell_measurement_theta_max      26.3384
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark yellow-green'
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.076
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652

_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            14069
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6274
_reflns_number_gt                5036
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0925
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         6274
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.2477P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.370
_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'
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       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2013.6-2 (Bruker-AXS, 2013)'

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 0.09421(3) 0.21666(2) 0.71291(2) 0.01300(9) Uani d . . . 1 . .
P P1 0.30940(6) 0.25992(4) 0.65114(4) 0.01396(13) Uani d . . . 1 . .
P P2 -0.01504(6) 0.31137(4) 0.83929(4) 0.01404(13) Uani d . . . 1 . .
N N1 0.14215(19) 0.11229(14) 0.61994(13) 0.0150(4) Uani d . . . 1 . .
N N2 0.11797(19) 0.08652(14) 0.80541(13) 0.0146(4) Uani d . . . 1 . .
N N3 -0.0145(2) 0.31952(15) 0.63062(14) 0.0216(4) Uani d . . . 1 . .
N N4 -0.0848(3) 0.37934(18) 0.57811(16) 0.0392(6) Uani d . . . 1 . .
C C1 0.2076(3) -0.08490(18) 0.59691(18) 0.0250(5) Uani d . . . 1 . .
H H1A 0.1218 -0.0785 0.5637 0.037 Uiso calc U . R 1 . .
H H1B 0.2291 -0.1552 0.6398 0.037 Uiso calc U . R 1 . .
H H1C 0.2986 -0.0803 0.5459 0.037 Uiso calc U . R 1 . .
C C2 0.1666(2) 0.00632(17) 0.66063(16) 0.0167(4) Uani d . . . 1 . .
C C3 0.1491(2) -0.00858(16) 0.76498(16) 0.0150(4) Uani d . . . 1 . .
C C4 0.1621(3) -0.11793(18) 0.82818(18) 0.0251(5) Uani d . . . 1 . .
H H4A 0.2546 -0.1385 0.8582 0.038 Uiso calc U . R 1 . .
H H4B 0.1683 -0.1727 0.7858 0.038 Uiso calc U . R 1 . .
H H4C 0.0718 -0.1138 0.8817 0.038 Uiso calc U . R 1 . .
C C5 0.1802(2) 0.13949(18) 0.51056(16) 0.0190(5) Uani d . . . 1 . .
H H5A 0.1012 0.2046 0.4881 0.023 Uiso calc U . R 1 . .
H H5B 0.1796 0.0782 0.4772 0.023 Uiso calc U . R 1 . .
C C6 0.3374(2) 0.16229(18) 0.47901(16) 0.0192(5) Uani d . . . 1 . .
H H6A 0.3661 0.1678 0.4047 0.023 Uiso calc U . R 1 . .
H H6B 0.4141 0.0997 0.5076 0.023 Uiso calc U . R 1 . .
C C7 0.3443(3) 0.26685(17) 0.51280(15) 0.0183(5) Uani d . . . 1 . .
H H7A 0.2667 0.3296 0.4854 0.022 Uiso calc U . R 1 . .
H H7B 0.4464 0.2793 0.4849 0.022 Uiso calc U . R 1 . .
C C8 0.4900(2) 0.16212(17) 0.67794(15) 0.0157(4) Uani d . . . 1 . .
C C9 0.6310(2) 0.18646(18) 0.64495(16) 0.0201(5) Uani d . . . 1 . .
H H9 0.6346 0.256 0.6088 0.024 Uiso calc U . R 1 . .
C C10 0.7655(3) 0.11063(19) 0.66421(17) 0.0238(5) Uani d . . . 1 . .
H H10 0.8607 0.1281 0.6412 0.029 Uiso calc U . R 1 . .
C C11 0.7614(3) 0.00899(19) 0.71721(18) 0.0241(5) Uani d . . . 1 . .
H H11 0.8537 -0.0428 0.7311 0.029 Uiso calc U . R 1 . .
C C12 0.6233(3) -0.01684(18) 0.74977(18) 0.0234(5) Uani d . . . 1 . .
H H12 0.6205 -0.0865 0.7859 0.028 Uiso calc U . R 1 . .
C C13 0.4882(2) 0.05905(17) 0.72970(17) 0.0192(5) Uani d . . . 1 . .
H H13 0.3937 0.0404 0.7515 0.023 Uiso calc U . R 1 . .
C C14 0.3398(2) 0.38813(17) 0.66877(16) 0.0167(4) Uani d . . . 1 . .
C C15 0.4032(2) 0.39228(18) 0.75061(17) 0.0204(5) Uani d . . . 1 . .
H H15 0.4344 0.3276 0.7951 0.024 Uiso calc U . R 1 . .
C C16 0.4213(3) 0.48881(19) 0.76784(19) 0.0263(5) Uani d . . . 1 . .
H H16 0.4643 0.4902 0.824 0.032 Uiso calc U . R 1 . .
C C17 0.3770(3) 0.58406(19) 0.7035(2) 0.0295(6) Uani d . . . 1 . .
H H17 0.391 0.6503 0.7147 0.035 Uiso calc U . R 1 . .
C C18 0.3124(3) 0.58146(19) 0.62309(19) 0.0285(6) Uani d . . . 1 . .
H H18 0.2807 0.6466 0.5793 0.034 Uiso calc U . R 1 . .
C C19 0.2932(3) 0.48456(18) 0.60533(17) 0.0226(5) Uani d . . . 1 . .
H H19 0.2482 0.484 0.5498 0.027 Uiso calc U . R 1 . .
C C20 0.1227(3) 0.07548(17) 0.91386(16) 0.0187(5) Uani d . . . 1 . .
H H20A 0.1807 0.0001 0.9354 0.022 Uiso calc U . R 1 . .
H H20B 0.0168 0.087 0.9523 0.022 Uiso calc U . R 1 . .
C C21 0.1961(3) 0.15540(17) 0.94022(16) 0.0192(5) Uani d . . . 1 . .
H H21A 0.2909 0.1564 0.8904 0.023 Uiso calc U . R 1 . .
H H21B 0.2261 0.1278 1.007 0.023 Uiso calc U . R 1 . .
C C22 0.0943(3) 0.27326(17) 0.94288(16) 0.0185(5) Uani d . . . 1 . .
H H22A 0.159 0.3235 0.9361 0.022 Uiso calc U . R 1 . .
H H22B 0.0229 0.2793 1.0081 0.022 Uiso calc U . R 1 . .
C C23 -0.2036(2) 0.29146(17) 0.90674(15) 0.0154(4) Uani d . . . 1 . .
C C24 -0.2530(2) 0.20683(17) 0.88785(16) 0.0175(5) Uani d . . . 1 . .
H H24 -0.1905 0.1606 0.8396 0.021 Uiso calc U . R 1 . .
C C25 -0.3923(2) 0.18879(18) 0.93836(16) 0.0201(5) Uani d . . . 1 . .
H H25 -0.4236 0.1301 0.9251 0.024 Uiso calc U . R 1 . .
C C26 -0.4851(3) 0.25594(19) 1.00775(17) 0.0226(5) Uani d . . . 1 . .
H H26 -0.5808 0.2441 1.0418 0.027 Uiso calc U . R 1 . .
C C27 -0.4380(3) 0.34095(18) 1.02769(17) 0.0228(5) Uani d . . . 1 . .
H H27 -0.5017 0.3873 1.0754 0.027 Uiso calc U . R 1 . .
C C28 -0.2984(3) 0.35824(18) 0.97818(16) 0.0207(5) Uani d . . . 1 . .
H H28 -0.2667 0.416 0.9928 0.025 Uiso calc U . R 1 . .
C C29 -0.0666(2) 0.46067(16) 0.81565(16) 0.0175(5) Uani d . . . 1 . .
C C30 0.0193(3) 0.52347(18) 0.83553(17) 0.0240(5) Uani d . . . 1 . .
H H30 0.1038 0.4898 0.8691 0.029 Uiso calc U . R 1 . .
C C31 -0.0191(3) 0.63591(19) 0.80594(19) 0.0317(6) Uani d . . . 1 . .
H H31 0.0401 0.6784 0.8192 0.038 Uiso calc U . R 1 . .
C C32 -0.1418(3) 0.68587(19) 0.75771(19) 0.0326(6) Uani d . . . 1 . .
H H32 -0.1661 0.7623 0.737 0.039 Uiso calc U . R 1 . .
C C33 -0.2298(3) 0.62447(19) 0.73942(18) 0.0308(6) Uani d . . . 1 . .
H H33 -0.3162 0.659 0.7077 0.037 Uiso calc U . R 1 . .
C C34 -0.1917(3) 0.51241(18) 0.76746(17) 0.0229(5) Uani d . . . 1 . .
H H34 -0.2513 0.4704 0.7537 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 N3 . 1.7945(19) ?
Fe1 N2 . 1.9009(17) ?
Fe1 N1 . 1.9196(17) ?
Fe1 P1 . 2.1845(6) ?
Fe1 P2 . 2.1935(6) ?
P1 C14 . 1.832(2) ?
P1 C8 . 1.842(2) ?
P1 C7 . 1.845(2) ?
P2 C29 . 1.833(2) ?
P2 C22 . 1.840(2) ?
P2 C23 . 1.859(2) ?
N1 C2 . 1.354(3) ?
N1 C5 . 1.466(3) ?
N2 C3 . 1.371(3) ?
N2 C20 . 1.479(3) ?
N3 N4 . 1.117(3) ?
C1 C2 . 1.508(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.390(3) ?
C3 C4 . 1.504(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C6 . 1.530(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.534(3) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C13 . 1.395(3) ?
C8 C9 . 1.397(3) ?
C9 C10 . 1.384(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.388(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.380(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(3) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.396(3) ?
C14 C15 . 1.397(3) ?
C15 C16 . 1.379(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.388(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.379(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.391(3) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.529(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.539(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.393(3) ?
C23 C28 . 1.401(3) ?
C24 C25 . 1.390(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.379(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.390(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.386(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.393(3) ?
C29 C34 . 1.397(3) ?
C30 C31 . 1.396(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.377(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.386(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.388(3) ?
C33 H33 . 0.95 ?
C34 H34 . 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
N3 Fe1 N2 . . 150.99(8) ?
N3 Fe1 N1 . . 91.32(8) ?
N2 Fe1 N1 . . 80.77(7) ?
N3 Fe1 P1 . . 94.80(6) ?
N2 Fe1 P1 . . 113.11(5) ?
N1 Fe1 P1 . . 91.21(5) ?
N3 Fe1 P2 . . 90.57(6) ?
N2 Fe1 P2 . . 89.31(5) ?
N1 Fe1 P2 . . 162.70(5) ?
P1 Fe1 P2 . . 105.76(2) ?
C14 P1 C8 . . 101.00(10) ?
C14 P1 C7 . . 102.55(10) ?
C8 P1 C7 . . 99.78(10) ?
C14 P1 Fe1 . . 122.47(7) ?
C8 P1 Fe1 . . 118.90(7) ?
C7 P1 Fe1 . . 108.83(7) ?
C29 P2 C22 . . 106.03(10) ?
C29 P2 C23 . . 99.46(9) ?
C22 P2 C23 . . 101.02(10) ?
C29 P2 Fe1 . . 119.35(7) ?
C22 P2 Fe1 . . 113.22(7) ?
C23 P2 Fe1 . . 115.40(7) ?
C2 N1 C5 . . 119.49(18) ?
C2 N1 Fe1 . . 116.12(14) ?
C5 N1 Fe1 . . 123.38(14) ?
C3 N2 C20 . . 116.42(17) ?
C3 N2 Fe1 . . 116.08(14) ?
C20 N2 Fe1 . . 127.16(13) ?
N4 N3 Fe1 . . 176.3(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 113.49(18) ?
N1 C2 C1 . . 122.14(19) ?
C3 C2 C1 . . 124.37(19) ?
N2 C3 C2 . . 113.44(18) ?
N2 C3 C4 . . 122.87(19) ?
C2 C3 C4 . . 123.69(19) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C6 . . 111.54(17) ?
N1 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
N1 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
C5 C6 C7 . . 113.91(18) ?
C5 C6 H6A . . 108.8 ?
C7 C6 H6A . . 108.8 ?
C5 C6 H6B . . 108.8 ?
C7 C6 H6B . . 108.8 ?
H6A C6 H6B . . 107.7 ?
C6 C7 P1 . . 112.22(14) ?
C6 C7 H7A . . 109.2 ?
P1 C7 H7A . . 109.2 ?
C6 C7 H7B . . 109.2 ?
P1 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C13 C8 C9 . . 118.41(19) ?
C13 C8 P1 . . 119.58(16) ?
C9 C8 P1 . . 121.97(16) ?
C10 C9 C8 . . 120.8(2) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 120.0(2) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.0(2) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0(2) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C8 . . 120.7(2) ?
C12 C13 H13 . . 119.6 ?
C8 C13 H13 . . 119.6 ?
C19 C14 C15 . . 118.4(2) ?
C19 C14 P1 . . 121.61(17) ?
C15 C14 P1 . . 119.92(16) ?
C16 C15 C14 . . 121.0(2) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C17 . . 120.3(2) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 119.3(2) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 120.8(2) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C18 C19 C14 . . 120.2(2) ?
C18 C19 H19 . . 119.9 ?
C14 C19 H19 . . 119.9 ?
N2 C20 C21 . . 113.79(17) ?
N2 C20 H20A . . 108.8 ?
C21 C20 H20A . . 108.8 ?
N2 C20 H20B . . 108.8 ?
C21 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C20 C21 C22 . . 115.30(18) ?
C20 C21 H21A . . 108.5 ?
C22 C21 H21A . . 108.5 ?
C20 C21 H21B . . 108.5 ?
C22 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
C21 C22 P2 . . 109.64(14) ?
C21 C22 H22A . . 109.7 ?
P2 C22 H22A . . 109.7 ?
C21 C22 H22B . . 109.7 ?
P2 C22 H22B . . 109.7 ?
H22A C22 H22B . . 108.2 ?
C24 C23 C28 . . 118.1(2) ?
C24 C23 P2 . . 119.81(16) ?
C28 C23 P2 . . 122.08(16) ?
C25 C24 C23 . . 121.1(2) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C26 C25 C24 . . 120.1(2) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C27 . . 119.7(2) ?
C25 C26 H26 . . 120.2 ?
C27 C26 H26 . . 120.2 ?
C28 C27 C26 . . 120.2(2) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C23 . . 120.7(2) ?
C27 C28 H28 . . 119.6 ?
C23 C28 H28 . . 119.6 ?
C30 C29 C34 . . 118.9(2) ?
C30 C29 P2 . . 123.49(17) ?
C34 C29 P2 . . 117.38(16) ?
C29 C30 C31 . . 119.8(2) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
C32 C31 C30 . . 120.7(2) ?
C32 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
C31 C32 C33 . . 119.9(2) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C32 C33 C34 . . 119.9(2) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C33 C34 C29 . . 120.7(2) ?
C33 C34 H34 . . 119.6 ?
C29 C34 H34 . . 119.6 ?



####################################################################### 
# 
# 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_Ph2PPrDIPrPPhFe-dimer
_database_code_depnum_ccdc_archive 'CCDC 1420992'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Ghosh_CG_002_141
_chemical_formula_moiety         
'C56 H64 Fe2 N4 P4, 0.838(C6 H6), 0.162(C5 H12)'
_chemical_formula_sum            'C61.84 H70.97 Fe2 N4 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1105.85

_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                   13.1669(6)
_cell_length_b                   21.8049(9)
_cell_length_c                   22.8420(10)
_cell_angle_alpha                109.4196(7)
_cell_angle_beta                 104.5751(7)
_cell_angle_gamma                105.9630(7)
_cell_volume                     5504.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6905
_cell_measurement_theta_min      2.1721
_cell_measurement_theta_max      24.6059
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328

_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            44824
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             19392
_reflns_number_gt                13619
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0977
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_number_reflns         19392
_refine_ls_number_parameters     1324
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.3237P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.458
_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'
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       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker XP v5.1 (1998)'
_computing_publication_material  'Bruker APEX2 v 2013.6-2'

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 Fe1A 0.71300(4) 0.70732(2) 0.16522(2) 0.01449(11) Uani d . . . 1.0 . .
Fe Fe2A 0.77889(4) 0.60596(2) 0.25874(2) 0.01451(11) Uani d . . . 1.0 . .
P P1A 0.64405(7) 0.63973(4) 0.21432(4) 0.01555(18) Uani d . . . 1.0 . .
P P2A 0.83872(7) 0.81530(4) 0.20184(4) 0.01650(19) Uani d . . . 1.0 . .
P P3A 0.84732(7) 0.67306(4) 0.20940(4) 0.01488(18) Uani d . . . 1.0 . .
P P4A 0.73861(7) 0.62331(4) 0.34892(4) 0.01650(19) Uani d . . . 1.0 . .
N N1A 0.5652(2) 0.69932(13) 0.12033(12) 0.0170(6) Uani d . . . 1.0 . .
N N2A 0.7116(2) 0.68453(13) 0.07543(12) 0.0178(6) Uani d . . . 1.0 . .
N N3A 0.9015(2) 0.57674(13) 0.26639(12) 0.0163(6) Uani d . . . 1.0 . .
N N4A 0.6976(2) 0.50541(13) 0.22274(12) 0.0171(6) Uani d . . . 1.0 . .
C C1A 0.4064(3) 0.66214(19) 0.01288(17) 0.0325(9) Uani d . . . 1.0 . .
H H1A1 0.3539 0.638 0.0294 0.049 Uiso calc U . R 1.0 . .
H H1A2 0.3878 0.6319 -0.0343 0.049 Uiso calc U . R 1.0 . .
H H1A3 0.3991 0.7067 0.0169 0.049 Uiso calc U . R 1.0 . .
C C2A 0.5272(3) 0.67718(16) 0.05383(15) 0.0200(7) Uani d . . . 1.0 . .
C C3A 0.6137(3) 0.67296(16) 0.02883(15) 0.0195(7) Uani d . . . 1.0 . .
C C4A 0.5997(3) 0.66347(19) -0.04152(15) 0.0283(9) Uani d . . . 1.0 . .
H H4A1 0.6507 0.7067 -0.04 0.042 Uiso calc U . R 1.0 . .
H H4A2 0.5205 0.6537 -0.0668 0.042 Uiso calc U . R 1.0 . .
H H4A3 0.619 0.6238 -0.0635 0.042 Uiso calc U . R 1.0 . .
C C5A 0.4924(3) 0.71826(17) 0.15636(15) 0.0196(7) Uani d . . . 1.0 . .
H H5A1 0.4264 0.6754 0.1454 0.024 Uiso calc U . R 1.0 . .
H H5A2 0.4633 0.751 0.1433 0.024 Uiso calc U . R 1.0 . .
C C6A 0.5651(3) 0.75381(17) 0.23143(16) 0.0217(8) Uani d . . . 1.0 . .
H H6A1 0.598 0.8057 0.247 0.026 Uiso calc U . R 1.0 . .
H H6A2 0.5161 0.7432 0.2562 0.026 Uiso calc U . R 1.0 . .
C C7A 0.6609(3) 0.72852(16) 0.24672(15) 0.0163(7) Uani d . . . 1.0 . .
H H7A 0.7242 0.7597 0.2915 0.02 Uiso calc U . R 1.0 . .
C C8A 0.4942(3) 0.58138(15) 0.16247(15) 0.0165(7) Uani d . . . 1.0 . .
C C9A 0.4644(3) 0.53699(16) 0.09506(16) 0.0214(8) Uani d . . . 1.0 . .
H H9A 0.522 0.5375 0.0769 0.026 Uiso calc U . R 1.0 . .
C C10A 0.3518(3) 0.49235(17) 0.05452(17) 0.0284(9) Uani d . . . 1.0 . .
H H10A 0.3324 0.4625 0.0088 0.034 Uiso calc U . R 1.0 . .
C C11A 0.2678(3) 0.49133(18) 0.08078(19) 0.0311(9) Uani d . . . 1.0 . .
H H11A 0.1906 0.4607 0.0529 0.037 Uiso calc U . R 1.0 . .
C C12A 0.2952(3) 0.53446(17) 0.14718(18) 0.0285(8) Uani d . . . 1.0 . .
H H12A 0.2373 0.5336 0.165 0.034 Uiso calc U . R 1.0 . .
C C13A 0.4084(3) 0.57925(17) 0.18775(17) 0.0223(8) Uani d . . . 1.0 . .
H H13A 0.4273 0.6089 0.2335 0.027 Uiso calc U . R 1.0 . .
C C14A 0.8138(3) 0.69745(16) 0.05874(15) 0.0202(7) Uani d . . . 1.0 . .
H H14A 0.791 0.6722 0.0096 0.024 Uiso calc U . R 1.0 . .
H H14B 0.864 0.6784 0.0805 0.024 Uiso calc U . R 1.0 . .
C C15A 0.8800(3) 0.77640(17) 0.08172(15) 0.0221(8) Uani d . . . 1.0 . .
H H15A 0.8267 0.7968 0.0653 0.027 Uiso calc U . R 1.0 . .
H H15B 0.938 0.7822 0.0614 0.027 Uiso calc U . R 1.0 . .
C C16A 0.9399(3) 0.81766(17) 0.15865(15) 0.0221(8) Uani d . . . 1.0 . .
H H16A 0.9852 0.8675 0.1702 0.027 Uiso calc U . R 1.0 . .
H H16B 0.9934 0.7974 0.175 0.027 Uiso calc U . R 1.0 . .
C C17A 0.9370(3) 0.86596(16) 0.29005(15) 0.0170(7) Uani d . . . 1.0 . .
C C18A 0.8997(3) 0.90047(16) 0.33829(15) 0.0215(8) Uani d . . . 1.0 . .
H H18A 0.8234 0.8974 0.3252 0.026 Uiso calc U . R 1.0 . .
C C19A 0.9723(3) 0.93903(17) 0.40485(16) 0.0252(8) Uani d . . . 1.0 . .
H H19A 0.9459 0.9631 0.4368 0.03 Uiso calc U . R 1.0 . .
C C20A 1.0828(3) 0.94294(17) 0.42546(16) 0.0255(8) Uani d . . . 1.0 . .
H H20A 1.1324 0.9697 0.4713 0.031 Uiso calc U . R 1.0 . .
C C21A 1.1205(3) 0.90770(18) 0.37904(17) 0.0284(8) Uani d . . . 1.0 . .
H H21A 1.1959 0.9093 0.3929 0.034 Uiso calc U . R 1.0 . .
C C22A 1.0485(3) 0.86999(17) 0.31221(16) 0.0223(8) Uani d . . . 1.0 . .
H H22A 1.0757 0.8462 0.2806 0.027 Uiso calc U . R 1.0 . .
C C23A 0.7893(3) 0.88266(16) 0.18816(15) 0.0196(7) Uani d . . . 1.0 . .
C C24A 0.8566(3) 0.95492(17) 0.22214(17) 0.0302(9) Uani d . . . 1.0 . .
H H24A 0.9308 0.9708 0.2546 0.036 Uiso calc U . R 1.0 . .
C C25A 0.8181(3) 1.00399(19) 0.20985(18) 0.0362(10) Uani d . . . 1.0 . .
H H25A 0.8655 1.053 0.2337 0.043 Uiso calc U . R 1.0 . .
C C26A 0.7108(3) 0.98177(19) 0.16301(18) 0.0354(10) Uani d . . . 1.0 . .
H H26A 0.6839 1.0154 0.1546 0.043 Uiso calc U . R 1.0 . .
C C27A 0.6423(3) 0.91052(19) 0.12821(17) 0.0303(9) Uani d . . . 1.0 . .
H H27A 0.5682 0.895 0.0958 0.036 Uiso calc U . R 1.0 . .
C C28A 0.6820(3) 0.86156(18) 0.14062(16) 0.0255(8) Uani d . . . 1.0 . .
H H28A 0.6346 0.8126 0.1161 0.031 Uiso calc U . R 1.0 . .
C C29A 0.9715(3) 0.48012(18) 0.23998(18) 0.0312(9) Uani d . . . 1.0 . .
H H29A 1.019 0.5014 0.2194 0.047 Uiso calc U . R 1.0 . .
H H29B 0.9375 0.4286 0.2143 0.047 Uiso calc U . R 1.0 . .
H H29C 1.0187 0.4926 0.2862 0.047 Uiso calc U . R 1.0 . .
C C30A 0.8786(3) 0.50735(17) 0.24007(15) 0.0200(7) Uani d . . . 1.0 . .
C C31A 0.7617(3) 0.46620(16) 0.21728(15) 0.0194(7) Uani d . . . 1.0 . .
C C32A 0.7140(3) 0.38774(16) 0.19603(18) 0.0286(8) Uani d . . . 1.0 . .
H H32A 0.6851 0.3779 0.2289 0.043 Uiso calc U . R 1.0 . .
H H32B 0.7743 0.37 0.1934 0.043 Uiso calc U . R 1.0 . .
H H32C 0.6516 0.3642 0.1519 0.043 Uiso calc U . R 1.0 . .
C C33A 1.0207(3) 0.62719(16) 0.30092(15) 0.0194(7) Uani d . . . 1.0 . .
H H33A 1.0587 0.6254 0.2685 0.023 Uiso calc U . R 1.0 . .
H H33B 1.062 0.6154 0.3354 0.023 Uiso calc U . R 1.0 . .
C C34A 1.0216(3) 0.70033(16) 0.33343(15) 0.0196(7) Uani d . . . 1.0 . .
H H34A 1.0877 0.7355 0.3334 0.024 Uiso calc U . R 1.0 . .
H H34B 1.0303 0.712 0.3806 0.024 Uiso calc U . R 1.0 . .
C C35A 0.9123(2) 0.70471(16) 0.29661(15) 0.0159(7) Uani d . . . 1.0 . .
H H35A 0.8972 0.7455 0.3232 0.019 Uiso calc U . R 1.0 . .
C C36A 0.9243(3) 0.63095(16) 0.16414(15) 0.0163(7) Uani d . . . 1.0 . .
C C37A 1.0388(3) 0.66498(18) 0.17544(16) 0.0220(8) Uani d . . . 1.0 . .
H H37A 1.0803 0.7127 0.208 0.026 Uiso calc U . R 1.0 . .
C C38A 1.0924(3) 0.63000(19) 0.13979(17) 0.0273(8) Uani d . . . 1.0 . .
H H38A 1.1706 0.6536 0.1485 0.033 Uiso calc U . R 1.0 . .
C C39A 1.0327(3) 0.5608(2) 0.09153(17) 0.0320(9) Uani d . . . 1.0 . .
H H39A 1.0699 0.5369 0.0672 0.038 Uiso calc U . R 1.0 . .
C C40A 0.9195(3) 0.52671(19) 0.07897(16) 0.0301(9) Uani d . . . 1.0 . .
H H40A 0.8779 0.4795 0.0453 0.036 Uiso calc U . R 1.0 . .
C C41A 0.8657(3) 0.56115(17) 0.11532(15) 0.0211(7) Uani d . . . 1.0 . .
H H41A 0.7878 0.5368 0.1068 0.025 Uiso calc U . R 1.0 . .
C C42A 0.5807(3) 0.47016(16) 0.21802(15) 0.0199(7) Uani d . . . 1.0 . .
H H42A 0.5524 0.4188 0.1897 0.024 Uiso calc U . R 1.0 . .
H H42B 0.5296 0.4888 0.1964 0.024 Uiso calc U . R 1.0 . .
C C43A 0.5779(3) 0.48240(16) 0.28742(16) 0.0230(8) Uani d . . . 1.0 . .
H H43A 0.6377 0.4704 0.3114 0.028 Uiso calc U . R 1.0 . .
H H43B 0.5032 0.4501 0.282 0.028 Uiso calc U . R 1.0 . .
C C44A 0.5968(3) 0.55892(16) 0.33034(16) 0.0226(8) Uani d . . . 1.0 . .
H H44A 0.5884 0.5623 0.373 0.027 Uiso calc U . R 1.0 . .
H H44B 0.5373 0.5711 0.3063 0.027 Uiso calc U . R 1.0 . .
C C45A 0.8242(3) 0.60927(16) 0.41703(15) 0.0203(7) Uani d . . . 1.0 . .
C C46A 0.8276(3) 0.63694(18) 0.48233(17) 0.0298(9) Uani d . . . 1.0 . .
H H46A 0.7854 0.665 0.4934 0.036 Uiso calc U . R 1.0 . .
C C47A 0.8923(4) 0.6237(2) 0.53135(18) 0.0431(11) Uani d . . . 1.0 . .
H H47A 0.8941 0.643 0.5757 0.052 Uiso calc U . R 1.0 . .
C C48A 0.9539(4) 0.5831(2) 0.51645(19) 0.0443(11) Uani d . . . 1.0 . .
H H48A 0.9987 0.5747 0.5503 0.053 Uiso calc U . R 1.0 . .
C C49A 0.9496(3) 0.5548(2) 0.45209(19) 0.0393(10) Uani d . . . 1.0 . .
H H49A 0.9911 0.5262 0.4413 0.047 Uiso calc U . R 1.0 . .
C C50A 0.8855(3) 0.56744(18) 0.40259(17) 0.0311(9) Uani d . . . 1.0 . .
H H50A 0.8835 0.5473 0.3583 0.037 Uiso calc U . R 1.0 . .
C C51A 0.7341(3) 0.70812(16) 0.39606(14) 0.0163(7) Uani d . . . 1.0 . .
C C52A 0.8375(3) 0.76746(16) 0.43268(15) 0.0187(7) Uani d . . . 1.0 . .
H H52A 0.9074 0.7621 0.4348 0.022 Uiso calc U . R 1.0 . .
C C53A 0.8388(3) 0.83360(17) 0.46568(15) 0.0211(8) Uani d . . . 1.0 . .
H H53A 0.9095 0.8733 0.491 0.025 Uiso calc U . R 1.0 . .
C C54A 0.7374(3) 0.84238(17) 0.46202(16) 0.0237(8) Uani d . . . 1.0 . .
H H54A 0.7386 0.8881 0.4843 0.028 Uiso calc U . R 1.0 . .
C C55A 0.6343(3) 0.78450(17) 0.42582(16) 0.0253(8) Uani d . . . 1.0 . .
H H55A 0.5647 0.7904 0.4233 0.03 Uiso calc U . R 1.0 . .
C C56A 0.6331(3) 0.71786(17) 0.39327(15) 0.0213(8) Uani d . . . 1.0 . .
H H56A 0.5622 0.6783 0.3687 0.026 Uiso calc U . R 1.0 . .
Fe Fe1B 0.60476(4) 0.87529(2) 0.78613(2) 0.01692(11) Uani d . . . 1.0 . .
Fe Fe2B 0.42708(4) 0.86112(2) 0.62601(2) 0.01705(11) Uani d . . . 1.0 . .
P P1B 0.43733(7) 0.81029(4) 0.69686(4) 0.01824(19) Uani d . . . 1.0 . .
P P2B 0.78510(7) 0.89511(4) 0.80270(4) 0.01844(19) Uani d . . . 1.0 . .
P P3B 0.59489(7) 0.92478(4) 0.71459(4) 0.01663(19) Uani d . . . 1.0 . .
P P4B 0.34910(7) 0.75828(5) 0.53786(4) 0.0210(2) Uani d . . . 1.0 . .
N N1B 0.5527(2) 0.82815(14) 0.83509(13) 0.0205(6) Uani d . . . 1.0 . .
N N2B 0.6487(2) 0.95525(14) 0.87068(13) 0.0221(6) Uani d . . . 1.0 . .
N N3B 0.4497(2) 0.93631(13) 0.60021(12) 0.0183(6) Uani d . . . 1.0 . .
N N4B 0.2850(2) 0.87198(14) 0.61815(12) 0.0216(6) Uani d . . . 1.0 . .
C C1B 0.5087(3) 0.8335(2) 0.93613(19) 0.0410(10) Uani d . . . 1.0 . .
H H1B1 0.4334 0.7958 0.9065 0.062 Uiso calc U . R 1.0 . .
H H1B2 0.501 0.8692 0.9724 0.062 Uiso calc U . R 1.0 . .
H H1B3 0.559 0.8135 0.9552 0.062 Uiso calc U . R 1.0 . .
C C2B 0.5590(3) 0.86737(18) 0.89644(16) 0.0260(8) Uani d . . . 1.0 . .
C C3B 0.6194(3) 0.93948(18) 0.91828(16) 0.0267(8) Uani d . . . 1.0 . .
C C4B 0.6531(4) 0.9940(2) 0.98883(18) 0.0431(11) Uani d . . . 1.0 . .
H H4B1 0.7365 1.0158 1.011 0.065 Uiso calc U . R 1.0 . .
H H4B2 0.6207 0.9711 1.014 0.065 Uiso calc U . R 1.0 . .
H H4B3 0.624 1.0305 0.9873 0.065 Uiso calc U . R 1.0 . .
C C5B 0.5035(3) 0.75105(17) 0.80766(16) 0.0264(8) Uani d . . . 1.0 . .
H H5B1 0.4202 0.7336 0.7966 0.032 Uiso calc U . R 1.0 . .
H H5B2 0.538 0.7355 0.8409 0.032 Uiso calc U . R 1.0 . .
C C6B 0.5281(3) 0.72184(17) 0.74465(16) 0.0229(8) Uani d . . . 1.0 . .
H H6B1 0.601 0.7155 0.7566 0.028 Uiso calc U . R 1.0 . .
H H6B2 0.4667 0.675 0.713 0.028 Uiso calc U . R 1.0 . .
C C7B 0.5357(3) 0.77165(16) 0.71098(15) 0.0184(7) Uani d . . . 1.0 . .
H H7B 0.5734 0.7636 0.6778 0.022 Uiso calc U . R 1.0 . .
C C8B 0.3203(3) 0.78176(17) 0.72388(16) 0.0218(8) Uani d . . . 1.0 . .
C C9B 0.2411(3) 0.71218(18) 0.69523(17) 0.0265(8) Uani d . . . 1.0 . .
H H9B 0.2511 0.676 0.6629 0.032 Uiso calc U . R 1.0 . .
C C10B 0.1476(3) 0.6951(2) 0.71358(18) 0.0339(9) Uani d . . . 1.0 . .
H H10B 0.0939 0.6475 0.6937 0.041 Uiso calc U . R 1.0 . .
C C11B 0.1331(3) 0.7478(2) 0.76104(19) 0.0405(10) Uani d . . . 1.0 . .
H H11B 0.0692 0.7363 0.7735 0.049 Uiso calc U . R 1.0 . .
C C12B 0.2111(3) 0.8165(2) 0.79007(19) 0.0388(10) Uani d . . . 1.0 . .
H H12B 0.2015 0.8524 0.8228 0.047 Uiso calc U . R 1.0 . .
C C13B 0.3033(3) 0.8333(2) 0.77165(17) 0.0307(9) Uani d . . . 1.0 . .
H H13B 0.3565 0.881 0.7919 0.037 Uiso calc U . R 1.0 . .
C C14B 0.7335(3) 1.02651(17) 0.89289(16) 0.0257(8) Uani d . . . 1.0 . .
H H14C 0.7291 1.0596 0.9332 0.031 Uiso calc U . R 1.0 . .
H H14D 0.7153 1.0425 0.8572 0.031 Uiso calc U . R 1.0 . .
C C15B 0.8545(3) 1.02892(18) 0.90917(16) 0.0285(8) Uani d . . . 1.0 . .
H H15C 0.8689 1.0072 0.9405 0.034 Uiso calc U . R 1.0 . .
H H15D 0.9092 1.0789 0.9321 0.034 Uiso calc U . R 1.0 . .
C C16B 0.8758(3) 0.99037(16) 0.84680(16) 0.0252(8) Uani d . . . 1.0 . .
H H16C 0.9569 0.9966 0.8603 0.03 Uiso calc U . R 1.0 . .
H H16D 0.8615 1.0122 0.8155 0.03 Uiso calc U . R 1.0 . .
C C17B 0.8635(3) 0.86213(17) 0.85576(15) 0.0208(7) Uani d . . . 1.0 . .
C C18B 0.8123(3) 0.8314(2) 0.89018(18) 0.0371(10) Uani d . . . 1.0 . .
H H18B 0.7374 0.828 0.8869 0.044 Uiso calc U . R 1.0 . .
C C19B 0.8686(3) 0.8052(2) 0.9297(2) 0.0466(11) Uani d . . . 1.0 . .
H H19B 0.8316 0.7839 0.9529 0.056 Uiso calc U . R 1.0 . .
C C20B 0.9766(3) 0.8099(2) 0.93556(17) 0.0331(9) Uani d . . . 1.0 . .
H H20B 1.0144 0.7913 0.9621 0.04 Uiso calc U . R 1.0 . .
C C21B 1.0299(3) 0.84172(18) 0.90260(16) 0.0287(9) Uani d . . . 1.0 . .
H H21B 1.1055 0.846 0.9071 0.034 Uiso calc U . R 1.0 . .
C C22B 0.9741(3) 0.86773(18) 0.86285(17) 0.0275(8) Uani d . . . 1.0 . .
H H22B 1.0118 0.8896 0.8402 0.033 Uiso calc U . R 1.0 . .
C C23B 0.8267(3) 0.86619(17) 0.73093(15) 0.0209(7) Uani d . . . 1.0 . .
C C24B 0.8636(3) 0.90974(18) 0.70101(16) 0.0257(8) Uani d . . . 1.0 . .
H H24B 0.8716 0.9576 0.7196 0.031 Uiso calc U . R 1.0 . .
C C25B 0.8885(3) 0.8844(2) 0.64504(17) 0.0307(9) Uani d . . . 1.0 . .
H H25B 0.9138 0.9149 0.6255 0.037 Uiso calc U . R 1.0 . .
C C26B 0.8773(3) 0.8156(2) 0.61708(17) 0.0354(9) Uani d . . . 1.0 . .
H H26B 0.896 0.7986 0.5789 0.042 Uiso calc U . R 1.0 . .
C C27B 0.8387(3) 0.7713(2) 0.64496(18) 0.0359(9) Uani d . . . 1.0 . .
H H27B 0.8298 0.7233 0.6254 0.043 Uiso calc U . R 1.0 . .
C C28B 0.8128(3) 0.79594(18) 0.70088(16) 0.0279(8) Uani d . . . 1.0 . .
H H28B 0.7852 0.7646 0.7191 0.034 Uiso calc U . R 1.0 . .
C C29B 0.3918(3) 1.03291(18) 0.58908(18) 0.0319(9) Uani d . . . 1.0 . .
H H29D 0.4644 1.07 0.6235 0.048 Uiso calc U . R 1.0 . .
H H29E 0.3295 1.0482 0.593 0.048 Uiso calc U . R 1.0 . .
H H29F 0.3941 1.024 0.5446 0.048 Uiso calc U . R 1.0 . .
C C30B 0.3724(3) 0.96599(17) 0.59853(15) 0.0224(8) Uani d . . . 1.0 . .
C C31B 0.2768(3) 0.92738(18) 0.60584(15) 0.0228(8) Uani d . . . 1.0 . .
C C32B 0.1712(3) 0.9440(2) 0.59880(18) 0.0370(10) Uani d . . . 1.0 . .
H H32D 0.108 0.9069 0.5577 0.056 Uiso calc U . R 1.0 . .
H H32E 0.1867 0.9896 0.5966 0.056 Uiso calc U . R 1.0 . .
H H32F 0.1505 0.9463 0.6376 0.056 Uiso calc U . R 1.0 . .
C C33B 0.5509(3) 0.96611(17) 0.58750(16) 0.0224(8) Uani d . . . 1.0 . .
H H33C 0.5978 1.0152 0.6221 0.027 Uiso calc U . R 1.0 . .
H H33D 0.5285 0.9668 0.543 0.027 Uiso calc U . R 1.0 . .
C C34B 0.6189(3) 0.91970(17) 0.58959(16) 0.0221(8) Uani d . . . 1.0 . .
H H34C 0.5972 0.8837 0.5436 0.027 Uiso calc U . R 1.0 . .
H H34D 0.7013 0.9492 0.607 0.027 Uiso calc U . R 1.0 . .
C C35B 0.5963(3) 0.88306(16) 0.63410(15) 0.0187(7) Uani d . . . 1.0 . .
H H35B 0.6189 0.8418 0.6271 0.022 Uiso calc U . R 1.0 . .
C C36B 0.6168(3) 1.01802(16) 0.74044(15) 0.0173(7) Uani d . . . 1.0 . .
C C37B 0.7131(3) 1.06923(16) 0.74534(15) 0.0217(8) Uani d . . . 1.0 . .
H H37B 0.7713 1.0563 0.7342 0.026 Uiso calc U . R 1.0 . .
C C38B 0.7248(3) 1.13941(17) 0.76646(16) 0.0236(8) Uani d . . . 1.0 . .
H H38B 0.7908 1.1742 0.7698 0.028 Uiso calc U . R 1.0 . .
C C39B 0.6399(3) 1.15824(17) 0.78257(16) 0.0246(8) Uani d . . . 1.0 . .
H H39B 0.6474 1.206 0.7966 0.03 Uiso calc U . R 1.0 . .
C C40B 0.5440(3) 1.10772(17) 0.77827(16) 0.0234(8) Uani d . . . 1.0 . .
H H40B 0.4863 1.1209 0.7899 0.028 Uiso calc U . R 1.0 . .
C C41B 0.5324(3) 1.03838(17) 0.75714(15) 0.0197(7) Uani d . . . 1.0 . .
H H41B 0.4661 1.0039 0.7539 0.024 Uiso calc U . R 1.0 . .
C C42B 0.1778(3) 0.81607(18) 0.60362(16) 0.0272(8) Uani d . . . 1.0 . .
H H42C 0.1213 0.8366 0.6112 0.033 Uiso calc U . R 1.0 . .
H H42D 0.1907 0.793 0.6339 0.033 Uiso calc U . R 1.0 . .
C C43B 0.1320(3) 0.76137(19) 0.53061(17) 0.0315(9) Uani d . . . 1.0 . .
H H43C 0.0502 0.7325 0.5167 0.038 Uiso calc U . R 1.0 . .
H H43D 0.1384 0.7863 0.5017 0.038 Uiso calc U . R 1.0 . .
C C44B 0.1964(3) 0.71254(18) 0.52018(17) 0.0291(9) Uani d . . . 1.0 . .
H H44C 0.1589 0.6759 0.4732 0.035 Uiso calc U . R 1.0 . .
H H44D 0.1902 0.6882 0.5496 0.035 Uiso calc U . R 1.0 . .
C C45B 0.3390(3) 0.75409(18) 0.45430(16) 0.0229(8) Uani d . . . 1.0 . .
C C46B 0.3479(3) 0.81377(18) 0.44255(16) 0.0241(8) Uani d . . . 1.0 . .
H H46B 0.3597 0.8566 0.4778 0.029 Uiso calc U . R 1.0 . .
C C47B 0.3400(3) 0.81159(19) 0.38032(16) 0.0273(8) Uani d . . . 1.0 . .
H H47B 0.3462 0.8528 0.3732 0.033 Uiso calc U . R 1.0 . .
C C48B 0.3229(3) 0.7494(2) 0.32813(17) 0.0289(9) Uani d . . . 1.0 . .
H H48B 0.3189 0.7483 0.2856 0.035 Uiso calc U . R 1.0 . .
C C49B 0.3119(3) 0.68955(19) 0.33835(16) 0.0290(9) Uani d . . . 1.0 . .
H H49B 0.2987 0.6467 0.3026 0.035 Uiso calc U . R 1.0 . .
C C50B 0.3200(3) 0.69161(18) 0.40113(16) 0.0254(8) Uani d . . . 1.0 . .
H H50B 0.3125 0.6501 0.4078 0.031 Uiso calc U . R 1.0 . .
C C51B 0.4047(3) 0.68977(17) 0.53778(16) 0.0254(8) Uani d . . . 1.0 . .
C C52B 0.3514(3) 0.63238(19) 0.54933(18) 0.0373(10) Uani d . . . 1.0 . .
H H52B 0.2797 0.6254 0.5537 0.045 Uiso calc U . R 1.0 . .
C C53B 0.4028(4) 0.5852(2) 0.5545(2) 0.0527(12) Uani d . . . 1.0 . .
H H53B 0.3667 0.5469 0.5632 0.063 Uiso calc U . R 1.0 . .
C C54B 0.5056(4) 0.5943(2) 0.5470(2) 0.0555(13) Uani d . . . 1.0 . .
H H54B 0.5409 0.5625 0.5508 0.067 Uiso calc U . R 1.0 . .
C C55B 0.5565(4) 0.6493(2) 0.5341(2) 0.0471(11) Uani d . . . 1.0 . .
H H55B 0.6265 0.6547 0.5278 0.057 Uiso calc U . R 1.0 . .
C C56B 0.5081(3) 0.69714(19) 0.53003(17) 0.0336(9) Uani d . . . 1.0 . .
H H56B 0.5459 0.7355 0.5219 0.04 Uiso calc U . R 1.0 . .
C C1S 0.2314(4) 0.7726(3) 0.9788(3) 0.0516(12) Uani d . . . 1.0 . .
H H1S 0.2867 0.8069 0.9737 0.062 Uiso calc U . R 1.0 . .
C C2S 0.1549(5) 0.7108(3) 0.9239(2) 0.0658(16) Uani d . . . 1.0 . .
H H2S 0.1567 0.7026 0.8807 0.079 Uiso calc U . R 1.0 . .
C C3S 0.0752(5) 0.6606(2) 0.9318(2) 0.0719(17) Uani d . . . 1.0 . .
H H3S 0.0235 0.6174 0.8943 0.086 Uiso calc U . R 1.0 . .
C C4S 0.0719(4) 0.6737(2) 0.9935(2) 0.0525(12) Uani d . . . 1.0 . .
H H4S 0.0165 0.6399 0.9989 0.063 Uiso calc U . R 1.0 . .
C C5S 0.1469(3) 0.7348(2) 1.04765(19) 0.0387(10) Uani d . . . 1.0 . .
H H5S 0.1438 0.7431 1.0906 0.046 Uiso calc U . R 1.0 . .
C C6S 0.2271(3) 0.7844(2) 1.0408(2) 0.0409(10) Uani d . . . 1.0 . .
H H6S 0.2796 0.8269 1.0789 0.049 Uiso calc U . R 1.0 . .
C C7S 0.2972(6) 0.4972(3) 0.3527(4) 0.0498(19) Uani d . P . 0.676(6) A -1
H H7S 0.3449 0.5413 0.3902 0.06 Uiso calc U P R 0.676(6) A -1
C C8S 0.2938(5) 0.4867(4) 0.2907(4) 0.056(2) Uani d . P . 0.676(6) A -1
H H8S 0.3342 0.5245 0.2827 0.068 Uiso calc U P R 0.676(6) A -1
C C9S 0.2331(10) 0.4228(6) 0.2411(6) 0.082(3) Uani d . P . 0.676(6) A -1
H H9S 0.2389 0.4184 0.1994 0.099 Uiso calc U P R 0.676(6) A -1
C C10S 0.1661(6) 0.3641(4) 0.2388(4) 0.069(3) Uani d . P . 0.676(6) A -1
H H10S 0.1245 0.3203 0.2 0.083 Uiso calc U P R 0.676(6) A -1
C C11S 0.1664(5) 0.3773(3) 0.3061(3) 0.0443(18) Uani d . P . 0.676(6) A -1
H H11S 0.1213 0.3397 0.3126 0.053 Uiso calc U P R 0.676(6) A -1
C C12S 0.2295(7) 0.4421(4) 0.3600(4) 0.056(2) Uani d . P . 0.676(6) A -1
H H12S 0.2263 0.4488 0.4027 0.068 Uiso calc U P R 0.676(6) A -1
C C13S 0.2476(18) 0.3675(11) 0.1736(10) 0.132(5) Uiso d . P D 0.324(6) A -2
H H13C 0.1899 0.358 0.1314 0.197 Uiso calc U P R 0.324(6) A -2
H H13D 0.2366 0.3234 0.1784 0.197 Uiso calc U P R 0.324(6) A -2
H H13E 0.3239 0.3871 0.1732 0.197 Uiso calc U P R 0.324(6) A -2
C C14S 0.236(3) 0.4180(12) 0.2292(10) 0.132(5) Uiso d . P D 0.324(6) A -2
H H14E 0.3059 0.4623 0.2539 0.158 Uiso calc U P R 0.324(6) A -2
H H14F 0.1696 0.4293 0.2137 0.158 Uiso calc U P R 0.324(6) A -2
C C15S 0.221(2) 0.3808(11) 0.2705(8) 0.132(5) Uiso d . P D 0.324(6) A -2
H H15E 0.2719 0.3549 0.2717 0.158 Uiso calc U P R 0.324(6) A -2
H H15F 0.1411 0.3463 0.2518 0.158 Uiso calc U P R 0.324(6) A -2
C C16S 0.248(2) 0.4327(12) 0.3376(10) 0.132(5) Uiso d . P D 0.324(6) A -2
H H16E 0.2344 0.4013 0.3602 0.158 Uiso calc U P R 0.324(6) A -2
H H16F 0.3324 0.4546 0.3532 0.158 Uiso calc U P R 0.324(6) A -2
C C17S 0.2272(19) 0.4911(10) 0.3785(11) 0.132(5) Uiso d . P D 0.324(6) A -2
H H17A 0.1646 0.4728 0.3918 0.197 Uiso calc U P R 0.324(6) A -2
H H17B 0.2066 0.5168 0.3526 0.197 Uiso calc U P R 0.324(6) A -2
H H17C 0.2963 0.5231 0.4186 0.197 Uiso calc U P R 0.324(6) A -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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1A N1A . 1.887(2) ?
Fe1A N2A . 1.937(2) ?
Fe1A C7A . 2.097(3) ?
Fe1A P2A . 2.1984(9) ?
Fe1A P3A . 2.2437(9) ?
Fe1A P1A . 2.2648(9) ?
Fe2A N3A . 1.882(2) ?
Fe2A N4A . 1.923(2) ?
Fe2A C35A . 2.094(3) ?
Fe2A P4A . 2.1932(9) ?
Fe2A P1A . 2.2434(9) ?
Fe2A P3A . 2.2594(9) ?
P1A C7A . 1.753(3) ?
P1A C8A . 1.832(3) ?
P1A P3A . 2.6153(11) ?
P2A C17A . 1.838(3) ?
P2A C23A . 1.846(3) ?
P2A C16A . 1.846(3) ?
P3A C35A . 1.755(3) ?
P3A C36A . 1.830(3) ?
P4A C51A . 1.831(3) ?
P4A C44A . 1.844(3) ?
P4A C45A . 1.846(3) ?
N1A C2A . 1.337(4) ?
N1A C5A . 1.468(4) ?
N2A C3A . 1.346(4) ?
N2A C14A . 1.468(4) ?
N3A C30A . 1.340(4) ?
N3A C33A . 1.464(4) ?
N4A C31A . 1.356(4) ?
N4A C42A . 1.476(4) ?
C1A C2A . 1.507(4) ?
C1A H1A1 . 0.98 ?
C1A H1A2 . 0.98 ?
C1A H1A3 . 0.98 ?
C2A C3A . 1.407(4) ?
C3A C4A . 1.506(4) ?
C4A H4A1 . 0.98 ?
C4A H4A2 . 0.98 ?
C4A H4A3 . 0.98 ?
C5A C6A . 1.530(4) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.518(4) ?
C6A H6A1 . 0.99 ?
C6A H6A2 . 0.99 ?
C7A H7A . 1.0 ?
C8A C13A . 1.389(4) ?
C8A C9A . 1.399(4) ?
C9A C10A . 1.385(4) ?
C9A H9A . 0.95 ?
C10A C11A . 1.383(5) ?
C10A H10A . 0.95 ?
C11A C12A . 1.380(5) ?
C11A H11A . 0.95 ?
C12A C13A . 1.392(4) ?
C12A H12A . 0.95 ?
C13A H13A . 0.95 ?
C14A C15A . 1.531(4) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.543(4) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C22A . 1.395(4) ?
C17A C18A . 1.395(4) ?
C18A C19A . 1.381(4) ?
C18A H18A . 0.95 ?
C19A C20A . 1.381(5) ?
C19A H19A . 0.95 ?
C20A C21A . 1.376(5) ?
C20A H20A . 0.95 ?
C21A C22A . 1.383(4) ?
C21A H21A . 0.95 ?
C22A H22A . 0.95 ?
C23A C28A . 1.388(4) ?
C23A C24A . 1.394(4) ?
C24A C25A . 1.381(5) ?
C24A H24A . 0.95 ?
C25A C26A . 1.375(5) ?
C25A H25A . 0.95 ?
C26A C27A . 1.381(5) ?
C26A H26A . 0.95 ?
C27A C28A . 1.388(4) ?
C27A H27A . 0.95 ?
C28A H28A . 0.95 ?
C29A C30A . 1.499(4) ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C30A C31A . 1.404(4) ?
C31A C32A . 1.504(4) ?
C32A H32A . 0.98 ?
C32A H32B . 0.98 ?
C32A H32C . 0.98 ?
C33A C34A . 1.514(4) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.519(4) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A H35A . 1.0 ?
C36A C41A . 1.396(4) ?
C36A C37A . 1.396(4) ?
C37A C38A . 1.384(4) ?
C37A H37A . 0.95 ?
C38A C39A . 1.384(5) ?
C38A H38A . 0.95 ?
C39A C40A . 1.375(5) ?
C39A H39A . 0.95 ?
C40A C41A . 1.389(4) ?
C40A H40A . 0.95 ?
C41A H41A . 0.95 ?
C42A C43A . 1.530(4) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A C44A . 1.539(4) ?
C43A H43A . 0.99 ?
C43A H43B . 0.99 ?
C44A H44A . 0.99 ?
C44A H44B . 0.99 ?
C45A C50A . 1.390(4) ?
C45A C46A . 1.394(4) ?
C46A C47A . 1.390(5) ?
C46A H46A . 0.95 ?
C47A C48A . 1.375(5) ?
C47A H47A . 0.95 ?
C48A C49A . 1.371(5) ?
C48A H48A . 0.95 ?
C49A C50A . 1.385(5) ?
C49A H49A . 0.95 ?
C50A H50A . 0.95 ?
C51A C56A . 1.392(4) ?
C51A C52A . 1.402(4) ?
C52A C53A . 1.381(4) ?
C52A H52A . 0.95 ?
C53A C54A . 1.386(4) ?
C53A H53A . 0.95 ?
C54A C55A . 1.385(4) ?
C54A H54A . 0.95 ?
C55A C56A . 1.388(4) ?
C55A H55A . 0.95 ?
C56A H56A . 0.95 ?
Fe1B N1B . 1.881(3) ?
Fe1B N2B . 1.936(3) ?
Fe1B C7B . 2.094(3) ?
Fe1B P2B . 2.2006(10) ?
Fe1B P3B . 2.2348(9) ?
Fe1B P1B . 2.2637(9) ?
Fe2B N3B . 1.894(3) ?
Fe2B N4B . 1.921(3) ?
Fe2B C35B . 2.092(3) ?
Fe2B P4B . 2.1972(10) ?
Fe2B P1B . 2.2428(10) ?
Fe2B P3B . 2.2579(9) ?
P1B C7B . 1.750(3) ?
P1B C8B . 1.830(3) ?
P1B P3B . 2.5992(12) ?
P2B C23B . 1.827(3) ?
P2B C16B . 1.842(3) ?
P2B C17B . 1.846(3) ?
P3B C35B . 1.767(3) ?
P3B C36B . 1.833(3) ?
P4B C51B . 1.835(4) ?
P4B C45B . 1.849(3) ?
P4B C44B . 1.850(3) ?
N1B C2B . 1.345(4) ?
N1B C5B . 1.461(4) ?
N2B C3B . 1.355(4) ?
N2B C14B . 1.468(4) ?
N3B C30B . 1.348(4) ?
N3B C33B . 1.458(4) ?
N4B C31B . 1.354(4) ?
N4B C42B . 1.463(4) ?
C1B C2B . 1.512(5) ?
C1B H1B1 . 0.98 ?
C1B H1B2 . 0.98 ?
C1B H1B3 . 0.98 ?
C2B C3B . 1.395(5) ?
C3B C4B . 1.511(4) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C4B H4B3 . 0.98 ?
C5B C6B . 1.523(4) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.522(4) ?
C6B H6B1 . 0.99 ?
C6B H6B2 . 0.99 ?
C7B H7B . 1.0 ?
C8B C9B . 1.394(4) ?
C8B C13B . 1.396(5) ?
C9B C10B . 1.394(5) ?
C9B H9B . 0.95 ?
C10B C11B . 1.389(5) ?
C10B H10B . 0.95 ?
C11B C12B . 1.375(5) ?
C11B H11B . 0.95 ?
C12B C13B . 1.378(5) ?
C12B H12B . 0.95 ?
C13B H13B . 0.95 ?
C14B C15B . 1.524(5) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.533(4) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C18B . 1.375(5) ?
C17B C22B . 1.391(4) ?
C18B C19B . 1.388(5) ?
C18B H18B . 0.95 ?
C19B C20B . 1.366(5) ?
C19B H19B . 0.95 ?
C20B C21B . 1.374(5) ?
C20B H20B . 0.95 ?
C21B C22B . 1.386(5) ?
C21B H21B . 0.95 ?
C22B H22B . 0.95 ?
C23B C28B . 1.391(4) ?
C23B C24B . 1.396(4) ?
C24B C25B . 1.375(4) ?
C24B H24B . 0.95 ?
C25B C26B . 1.368(5) ?
C25B H25B . 0.95 ?
C26B C27B . 1.378(5) ?
C26B H26B . 0.95 ?
C27B C28B . 1.378(5) ?
C27B H27B . 0.95 ?
C28B H28B . 0.95 ?
C29B C30B . 1.508(5) ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C30B C31B . 1.392(5) ?
C31B C32B . 1.515(4) ?
C32B H32D . 0.98 ?
C32B H32E . 0.98 ?
C32B H32F . 0.98 ?
C33B C34B . 1.528(4) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B C35B . 1.524(4) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B H35B . 1.0 ?
C36B C37B . 1.391(4) ?
C36B C41B . 1.395(4) ?
C37B C38B . 1.393(4) ?
C37B H37B . 0.95 ?
C38B C39B . 1.382(4) ?
C38B H38B . 0.95 ?
C39B C40B . 1.385(5) ?
C39B H39B . 0.95 ?
C40B C41B . 1.376(4) ?
C40B H40B . 0.95 ?
C41B H41B . 0.95 ?
C42B C43B . 1.531(5) ?
C42B H42C . 0.99 ?
C42B H42D . 0.99 ?
C43B C44B . 1.529(5) ?
C43B H43C . 0.99 ?
C43B H43D . 0.99 ?
C44B H44C . 0.99 ?
C44B H44D . 0.99 ?
C45B C46B . 1.394(5) ?
C45B C50B . 1.397(4) ?
C46B C47B . 1.383(4) ?
C46B H46B . 0.95 ?
C47B C48B . 1.390(5) ?
C47B H47B . 0.95 ?
C48B C49B . 1.377(5) ?
C48B H48B . 0.95 ?
C49B C50B . 1.395(4) ?
C49B H49B . 0.95 ?
C50B H50B . 0.95 ?
C51B C56B . 1.390(5) ?
C51B C52B . 1.399(5) ?
C52B C53B . 1.398(5) ?
C52B H52B . 0.95 ?
C53B C54B . 1.375(6) ?
C53B H53B . 0.95 ?
C54B C55B . 1.367(6) ?
C54B H54B . 0.95 ?
C55B C56B . 1.379(5) ?
C55B H55B . 0.95 ?
C56B H56B . 0.95 ?
C1S C6S . 1.372(6) ?
C1S C2S . 1.377(6) ?
C1S H1S . 0.95 ?
C2S C3S . 1.389(7) ?
C2S H2S . 0.95 ?
C3S C4S . 1.357(6) ?
C3S H3S . 0.95 ?
C4S C5S . 1.358(5) ?
C4S H4S . 0.95 ?
C5S C6S . 1.371(5) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S C8S . 1.344(10) ?
C7S C12S . 1.374(9) ?
C7S H7S . 0.95 ?
C8S C9S . 1.323(13) ?
C8S H8S . 0.95 ?
C9S C10S . 1.315(11) ?
C9S H9S . 0.95 ?
C10S C11S . 1.465(10) ?
C10S H10S . 0.95 ?
C11S C12S . 1.374(10) ?
C11S H11S . 0.95 ?
C12S H12S . 0.95 ?
C13S C14S . 1.4501(10) ?
C13S H13C . 0.98 ?
C13S H13D . 0.98 ?
C13S H13E . 0.98 ?
C14S C15S . 1.4499(10) ?
C14S H14E . 0.99 ?
C14S H14F . 0.99 ?
C15S C16S . 1.4500(10) ?
C15S H15E . 0.99 ?
C15S H15F . 0.99 ?
C16S C17S . 1.4500(10) ?
C16S H16E . 0.99 ?
C16S H16F . 0.99 ?
C17S H17A . 0.98 ?
C17S H17B . 0.98 ?
C17S H17C . 0.98 ?

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
N1A Fe1A N2A . . 79.59(11) ?
N1A Fe1A C7A . . 81.85(11) ?
N2A Fe1A C7A . . 161.44(11) ?
N1A Fe1A P2A . . 110.65(8) ?
N2A Fe1A P2A . . 91.02(8) ?
C7A Fe1A P2A . . 95.90(9) ?
N1A Fe1A P3A . . 157.37(8) ?
N2A Fe1A P3A . . 102.18(8) ?
C7A Fe1A P3A . . 94.80(9) ?
P2A Fe1A P3A . . 91.94(3) ?
N1A Fe1A P1A . . 91.09(8) ?
N2A Fe1A P1A . . 132.53(8) ?
C7A Fe1A P1A . . 47.21(8) ?
P2A Fe1A P1A . . 134.98(3) ?
P3A Fe1A P1A . . 70.91(3) ?
N3A Fe2A N4A . . 79.73(11) ?
N3A Fe2A C35A . . 81.29(11) ?
N4A Fe2A C35A . . 160.84(11) ?
N3A Fe2A P4A . . 109.78(8) ?
N4A Fe2A P4A . . 91.54(8) ?
C35A Fe2A P4A . . 97.29(8) ?
N3A Fe2A P1A . . 158.16(8) ?
N4A Fe2A P1A . . 102.21(8) ?
C35A Fe2A P1A . . 94.47(9) ?
P4A Fe2A P1A . . 91.98(3) ?
N3A Fe2A P3A . . 90.97(8) ?
N4A Fe2A P3A . . 130.32(8) ?
C35A Fe2A P3A . . 47.36(8) ?
P4A Fe2A P3A . . 136.67(4) ?
P1A Fe2A P3A . . 71.02(3) ?
C7A P1A C8A . . 110.79(14) ?
C7A P1A Fe2A . . 121.27(11) ?
C8A P1A Fe2A . . 125.28(10) ?
C7A P1A Fe1A . . 61.35(10) ?
C8A P1A Fe1A . . 109.73(10) ?
Fe2A P1A Fe1A . . 108.95(4) ?
C7A P1A P3A . . 91.90(10) ?
C8A P1A P3A . . 141.71(10) ?
Fe2A P1A P3A . . 54.78(3) ?
Fe1A P1A P3A . . 54.17(3) ?
C17A P2A C23A . . 100.39(14) ?
C17A P2A C16A . . 101.14(14) ?
C23A P2A C16A . . 99.81(15) ?
C17A P2A Fe1A . . 121.19(10) ?
C23A P2A Fe1A . . 119.15(11) ?
C16A P2A Fe1A . . 111.75(11) ?
C35A P3A C36A . . 112.74(14) ?
C35A P3A Fe1A . . 120.66(10) ?
C36A P3A Fe1A . . 124.83(10) ?
C35A P3A Fe2A . . 61.38(10) ?
C36A P3A Fe2A . . 107.39(10) ?
Fe1A P3A Fe2A . . 109.13(4) ?
C35A P3A P1A . . 91.45(10) ?
C36A P3A P1A . . 138.36(11) ?
Fe1A P3A P1A . . 54.92(3) ?
Fe2A P3A P1A . . 54.21(3) ?
C51A P4A C44A . . 102.86(14) ?
C51A P4A C45A . . 101.35(14) ?
C44A P4A C45A . . 98.82(15) ?
C51A P4A Fe2A . . 119.84(10) ?
C44A P4A Fe2A . . 111.78(11) ?
C45A P4A Fe2A . . 119.07(11) ?
C2A N1A C5A . . 119.4(3) ?
C2A N1A Fe1A . . 118.6(2) ?
C5A N1A Fe1A . . 122.01(19) ?
C3A N2A C14A . . 117.2(3) ?
C3A N2A Fe1A . . 115.8(2) ?
C14A N2A Fe1A . . 124.8(2) ?
C30A N3A C33A . . 119.1(3) ?
C30A N3A Fe2A . . 118.7(2) ?
C33A N3A Fe2A . . 122.24(19) ?
C31A N4A C42A . . 116.7(2) ?
C31A N4A Fe2A . . 116.1(2) ?
C42A N4A Fe2A . . 125.07(19) ?
C2A C1A H1A1 . . 109.5 ?
C2A C1A H1A2 . . 109.5 ?
H1A1 C1A H1A2 . . 109.5 ?
C2A C1A H1A3 . . 109.5 ?
H1A1 C1A H1A3 . . 109.5 ?
H1A2 C1A H1A3 . . 109.5 ?
N1A C2A C3A . . 112.0(3) ?
N1A C2A C1A . . 122.3(3) ?
C3A C2A C1A . . 125.6(3) ?
N2A C3A C2A . . 113.4(3) ?
N2A C3A C4A . . 124.0(3) ?
C2A C3A C4A . . 122.3(3) ?
C3A C4A H4A1 . . 109.5 ?
C3A C4A H4A2 . . 109.5 ?
H4A1 C4A H4A2 . . 109.5 ?
C3A C4A H4A3 . . 109.5 ?
H4A1 C4A H4A3 . . 109.5 ?
H4A2 C4A H4A3 . . 109.5 ?
N1A C5A C6A . . 107.6(2) ?
N1A C5A H5A1 . . 110.2 ?
C6A C5A H5A1 . . 110.2 ?
N1A C5A H5A2 . . 110.2 ?
C6A C5A H5A2 . . 110.2 ?
H5A1 C5A H5A2 . . 108.5 ?
C7A C6A C5A . . 111.5(2) ?
C7A C6A H6A1 . . 109.3 ?
C5A C6A H6A1 . . 109.3 ?
C7A C6A H6A2 . . 109.3 ?
C5A C6A H6A2 . . 109.3 ?
H6A1 C6A H6A2 . . 108.0 ?
C6A C7A P1A . . 124.6(2) ?
C6A C7A Fe1A . . 107.9(2) ?
P1A C7A Fe1A . . 71.44(11) ?
C6A C7A H7A . . 114.7 ?
P1A C7A H7A . . 114.7 ?
Fe1A C7A H7A . . 114.7 ?
C13A C8A C9A . . 118.4(3) ?
C13A C8A P1A . . 122.3(2) ?
C9A C8A P1A . . 119.3(2) ?
C10A C9A C8A . . 120.6(3) ?
C10A C9A H9A . . 119.7 ?
C8A C9A H9A . . 119.7 ?
C11A C10A C9A . . 119.9(3) ?
C11A C10A H10A . . 120.1 ?
C9A C10A H10A . . 120.1 ?
C12A C11A C10A . . 120.5(3) ?
C12A C11A H11A . . 119.7 ?
C10A C11A H11A . . 119.7 ?
C11A C12A C13A . . 119.4(3) ?
C11A C12A H12A . . 120.3 ?
C13A C12A H12A . . 120.3 ?
C8A C13A C12A . . 121.1(3) ?
C8A C13A H13A . . 119.5 ?
C12A C13A H13A . . 119.5 ?
N2A C14A C15A . . 111.6(2) ?
N2A C14A H14A . . 109.3 ?
C15A C14A H14A . . 109.3 ?
N2A C14A H14B . . 109.3 ?
C15A C14A H14B . . 109.3 ?
H14A C14A H14B . . 108.0 ?
C14A C15A C16A . . 112.9(3) ?
C14A C15A H15A . . 109.0 ?
C16A C15A H15A . . 109.0 ?
C14A C15A H15B . . 109.0 ?
C16A C15A H15B . . 109.0 ?
H15A C15A H15B . . 107.8 ?
C15A C16A P2A . . 112.8(2) ?
C15A C16A H16A . . 109.0 ?
P2A C16A H16A . . 109.0 ?
C15A C16A H16B . . 109.0 ?
P2A C16A H16B . . 109.0 ?
H16A C16A H16B . . 107.8 ?
C22A C17A C18A . . 117.3(3) ?
C22A C17A P2A . . 122.7(2) ?
C18A C17A P2A . . 119.9(2) ?
C19A C18A C17A . . 120.9(3) ?
C19A C18A H18A . . 119.6 ?
C17A C18A H18A . . 119.6 ?
C20A C19A C18A . . 120.7(3) ?
C20A C19A H19A . . 119.6 ?
C18A C19A H19A . . 119.6 ?
C21A C20A C19A . . 119.4(3) ?
C21A C20A H20A . . 120.3 ?
C19A C20A H20A . . 120.3 ?
C20A C21A C22A . . 119.9(3) ?
C20A C21A H21A . . 120.0 ?
C22A C21A H21A . . 120.0 ?
C21A C22A C17A . . 121.7(3) ?
C21A C22A H22A . . 119.1 ?
C17A C22A H22A . . 119.1 ?
C28A C23A C24A . . 117.4(3) ?
C28A C23A P2A . . 119.6(2) ?
C24A C23A P2A . . 123.0(3) ?
C25A C24A C23A . . 121.7(3) ?
C25A C24A H24A . . 119.2 ?
C23A C24A H24A . . 119.2 ?
C26A C25A C24A . . 119.8(3) ?
C26A C25A H25A . . 120.1 ?
C24A C25A H25A . . 120.1 ?
C25A C26A C27A . . 119.9(3) ?
C25A C26A H26A . . 120.0 ?
C27A C26A H26A . . 120.0 ?
C26A C27A C28A . . 119.9(3) ?
C26A C27A H27A . . 120.1 ?
C28A C27A H27A . . 120.1 ?
C27A C28A C23A . . 121.3(3) ?
C27A C28A H28A . . 119.3 ?
C23A C28A H28A . . 119.3 ?
C30A C29A H29A . . 109.5 ?
C30A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C30A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
N3A C30A C31A . . 112.0(3) ?
N3A C30A C29A . . 121.7(3) ?
C31A C30A C29A . . 126.2(3) ?
N4A C31A C30A . . 113.0(3) ?
N4A C31A C32A . . 123.2(3) ?
C30A C31A C32A . . 123.5(3) ?
C31A C32A H32A . . 109.5 ?
C31A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
C31A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
N3A C33A C34A . . 107.9(2) ?
N3A C33A H33A . . 110.1 ?
C34A C33A H33A . . 110.1 ?
N3A C33A H33B . . 110.1 ?
C34A C33A H33B . . 110.1 ?
H33A C33A H33B . . 108.4 ?
C33A C34A C35A . . 111.3(2) ?
C33A C34A H34A . . 109.4 ?
C35A C34A H34A . . 109.4 ?
C33A C34A H34B . . 109.4 ?
C35A C34A H34B . . 109.4 ?
H34A C34A H34B . . 108.0 ?
C34A C35A P3A . . 125.8(2) ?
C34A C35A Fe2A . . 108.0(2) ?
P3A C35A Fe2A . . 71.26(11) ?
C34A C35A H35A . . 114.3 ?
P3A C35A H35A . . 114.3 ?
Fe2A C35A H35A . . 114.3 ?
C41A C36A C37A . . 118.0(3) ?
C41A C36A P3A . . 118.5(2) ?
C37A C36A P3A . . 123.6(2) ?
C38A C37A C36A . . 120.8(3) ?
C38A C37A H37A . . 119.6 ?
C36A C37A H37A . . 119.6 ?
C37A C38A C39A . . 120.4(3) ?
C37A C38A H38A . . 119.8 ?
C39A C38A H38A . . 119.8 ?
C40A C39A C38A . . 119.7(3) ?
C40A C39A H39A . . 120.2 ?
C38A C39A H39A . . 120.2 ?
C39A C40A C41A . . 120.2(3) ?
C39A C40A H40A . . 119.9 ?
C41A C40A H40A . . 119.9 ?
C40A C41A C36A . . 121.0(3) ?
C40A C41A H41A . . 119.5 ?
C36A C41A H41A . . 119.5 ?
N4A C42A C43A . . 111.1(3) ?
N4A C42A H42A . . 109.4 ?
C43A C42A H42A . . 109.4 ?
N4A C42A H42B . . 109.4 ?
C43A C42A H42B . . 109.4 ?
H42A C42A H42B . . 108.0 ?
C42A C43A C44A . . 113.3(3) ?
C42A C43A H43A . . 108.9 ?
C44A C43A H43A . . 108.9 ?
C42A C43A H43B . . 108.9 ?
C44A C43A H43B . . 108.9 ?
H43A C43A H43B . . 107.7 ?
C43A C44A P4A . . 112.6(2) ?
C43A C44A H44A . . 109.1 ?
P4A C44A H44A . . 109.1 ?
C43A C44A H44B . . 109.1 ?
P4A C44A H44B . . 109.1 ?
H44A C44A H44B . . 107.8 ?
C50A C45A C46A . . 118.0(3) ?
C50A C45A P4A . . 118.9(2) ?
C46A C45A P4A . . 123.0(2) ?
C47A C46A C45A . . 120.5(3) ?
C47A C46A H46A . . 119.8 ?
C45A C46A H46A . . 119.8 ?
C48A C47A C46A . . 120.8(3) ?
C48A C47A H47A . . 119.6 ?
C46A C47A H47A . . 119.6 ?
C49A C48A C47A . . 119.0(3) ?
C49A C48A H48A . . 120.5 ?
C47A C48A H48A . . 120.5 ?
C48A C49A C50A . . 121.0(4) ?
C48A C49A H49A . . 119.5 ?
C50A C49A H49A . . 119.5 ?
C49A C50A C45A . . 120.7(3) ?
C49A C50A H50A . . 119.6 ?
C45A C50A H50A . . 119.6 ?
C56A C51A C52A . . 118.3(3) ?
C56A C51A P4A . . 123.5(2) ?
C52A C51A P4A . . 118.0(2) ?
C53A C52A C51A . . 120.6(3) ?
C53A C52A H52A . . 119.7 ?
C51A C52A H52A . . 119.7 ?
C52A C53A C54A . . 120.3(3) ?
C52A C53A H53A . . 119.9 ?
C54A C53A H53A . . 119.9 ?
C55A C54A C53A . . 120.0(3) ?
C55A C54A H54A . . 120.0 ?
C53A C54A H54A . . 120.0 ?
C54A C55A C56A . . 119.7(3) ?
C54A C55A H55A . . 120.1 ?
C56A C55A H55A . . 120.1 ?
C55A C56A C51A . . 121.1(3) ?
C55A C56A H56A . . 119.5 ?
C51A C56A H56A . . 119.5 ?
N1B Fe1B N2B . . 79.80(11) ?
N1B Fe1B C7B . . 81.87(12) ?
N2B Fe1B C7B . . 161.64(12) ?
N1B Fe1B P2B . . 111.69(8) ?
N2B Fe1B P2B . . 90.74(8) ?
C7B Fe1B P2B . . 96.96(9) ?
N1B Fe1B P3B . . 157.55(8) ?
N2B Fe1B P3B . . 102.06(8) ?
C7B Fe1B P3B . . 94.51(9) ?
P2B Fe1B P3B . . 90.72(3) ?
N1B Fe1B P1B . . 91.40(8) ?
N2B Fe1B P1B . . 132.16(8) ?
C7B Fe1B P1B . . 47.15(9) ?
P2B Fe1B P1B . . 135.15(4) ?
P3B Fe1B P1B . . 70.59(3) ?
N3B Fe2B N4B . . 79.84(11) ?
N3B Fe2B C35B . . 81.22(12) ?
N4B Fe2B C35B . . 160.39(12) ?
N3B Fe2B P4B . . 111.01(8) ?
N4B Fe2B P4B . . 94.15(8) ?
C35B Fe2B P4B . . 97.35(9) ?
N3B Fe2B P1B . . 156.71(8) ?
N4B Fe2B P1B . . 100.85(8) ?
C35B Fe2B P1B . . 94.55(9) ?
P4B Fe2B P1B . . 92.22(4) ?
N3B Fe2B P3B . . 90.31(8) ?
N4B Fe2B P3B . . 127.19(8) ?
C35B Fe2B P3B . . 47.75(8) ?
P4B Fe2B P3B . . 136.87(4) ?
P1B Fe2B P3B . . 70.55(3) ?
C7B P1B C8B . . 112.88(15) ?
C7B P1B Fe2B . . 122.18(11) ?
C8B P1B Fe2B . . 122.44(11) ?
C7B P1B Fe1B . . 61.33(10) ?
C8B P1B Fe1B . . 110.69(11) ?
Fe2B P1B Fe1B . . 109.18(4) ?
C7B P1B P3B . . 91.87(11) ?
C8B P1B P3B . . 140.69(11) ?
Fe2B P1B P3B . . 55.00(3) ?
Fe1B P1B P3B . . 54.19(3) ?
C23B P2B C16B . . 102.29(15) ?
C23B P2B C17B . . 99.56(14) ?
C16B P2B C17B . . 100.43(15) ?
C23B P2B Fe1B . . 119.76(11) ?
C16B P2B Fe1B . . 111.61(11) ?
C17B P2B Fe1B . . 120.12(11) ?
C35B P3B C36B . . 113.98(14) ?
C35B P3B Fe1B . . 122.04(11) ?
C36B P3B Fe1B . . 122.64(10) ?
C35B P3B Fe2B . . 61.21(10) ?
C36B P3B Fe2B . . 106.74(10) ?
Fe1B P3B Fe2B . . 109.67(4) ?
C35B P3B P1B . . 91.70(11) ?
C36B P3B P1B . . 136.45(11) ?
Fe1B P3B P1B . . 55.22(3) ?
Fe2B P3B P1B . . 54.45(3) ?
C51B P4B C45B . . 100.03(15) ?
C51B P4B C44B . . 102.49(16) ?
C45B P4B C44B . . 99.79(15) ?
C51B P4B Fe2B . . 119.74(11) ?
C45B P4B Fe2B . . 120.02(11) ?
C44B P4B Fe2B . . 111.66(11) ?
C2B N1B C5B . . 119.8(3) ?
C2B N1B Fe1B . . 118.2(2) ?
C5B N1B Fe1B . . 122.0(2) ?
C3B N2B C14B . . 117.0(3) ?
C3B N2B Fe1B . . 115.7(2) ?
C14B N2B Fe1B . . 125.3(2) ?
C30B N3B C33B . . 119.6(3) ?
C30B N3B Fe2B . . 117.7(2) ?
C33B N3B Fe2B . . 122.5(2) ?
C31B N4B C42B . . 116.5(3) ?
C31B N4B Fe2B . . 115.6(2) ?
C42B N4B Fe2B . . 125.0(2) ?
C2B C1B H1B1 . . 109.5 ?
C2B C1B H1B2 . . 109.5 ?
H1B1 C1B H1B2 . . 109.5 ?
C2B C1B H1B3 . . 109.5 ?
H1B1 C1B H1B3 . . 109.5 ?
H1B2 C1B H1B3 . . 109.5 ?
N1B C2B C3B . . 112.6(3) ?
N1B C2B C1B . . 121.4(3) ?
C3B C2B C1B . . 126.0(3) ?
N2B C3B C2B . . 113.2(3) ?
N2B C3B C4B . . 123.5(3) ?
C2B C3B C4B . . 123.3(3) ?
C3B C4B H4B1 . . 109.5 ?
C3B C4B H4B2 . . 109.5 ?
H4B1 C4B H4B2 . . 109.5 ?
C3B C4B H4B3 . . 109.5 ?
H4B1 C4B H4B3 . . 109.5 ?
H4B2 C4B H4B3 . . 109.5 ?
N1B C5B C6B . . 107.7(3) ?
N1B C5B H5B1 . . 110.2 ?
C6B C5B H5B1 . . 110.2 ?
N1B C5B H5B2 . . 110.2 ?
C6B C5B H5B2 . . 110.2 ?
H5B1 C5B H5B2 . . 108.5 ?
C7B C6B C5B . . 110.8(3) ?
C7B C6B H6B1 . . 109.5 ?
C5B C6B H6B1 . . 109.5 ?
C7B C6B H6B2 . . 109.5 ?
C5B C6B H6B2 . . 109.5 ?
H6B1 C6B H6B2 . . 108.1 ?
C6B C7B P1B . . 123.9(2) ?
C6B C7B Fe1B . . 107.9(2) ?
P1B C7B Fe1B . . 71.52(11) ?
C6B C7B H7B . . 114.9 ?
P1B C7B H7B . . 114.9 ?
Fe1B C7B H7B . . 114.9 ?
C9B C8B C13B . . 118.0(3) ?
C9B C8B P1B . . 123.5(3) ?
C13B C8B P1B . . 118.3(3) ?
C8B C9B C10B . . 120.7(3) ?
C8B C9B H9B . . 119.7 ?
C10B C9B H9B . . 119.7 ?
C11B C10B C9B . . 119.8(4) ?
C11B C10B H10B . . 120.1 ?
C9B C10B H10B . . 120.1 ?
C12B C11B C10B . . 120.1(4) ?
C12B C11B H11B . . 120.0 ?
C10B C11B H11B . . 120.0 ?
C11B C12B C13B . . 120.0(4) ?
C11B C12B H12B . . 120.0 ?
C13B C12B H12B . . 120.0 ?
C12B C13B C8B . . 121.4(4) ?
C12B C13B H13B . . 119.3 ?
C8B C13B H13B . . 119.3 ?
N2B C14B C15B . . 112.1(3) ?
N2B C14B H14C . . 109.2 ?
C15B C14B H14C . . 109.2 ?
N2B C14B H14D . . 109.2 ?
C15B C14B H14D . . 109.2 ?
H14C C14B H14D . . 107.9 ?
C14B C15B C16B . . 112.9(3) ?
C14B C15B H15C . . 109.0 ?
C16B C15B H15C . . 109.0 ?
C14B C15B H15D . . 109.0 ?
C16B C15B H15D . . 109.0 ?
H15C C15B H15D . . 107.8 ?
C15B C16B P2B . . 113.1(2) ?
C15B C16B H16C . . 109.0 ?
P2B C16B H16C . . 109.0 ?
C15B C16B H16D . . 109.0 ?
P2B C16B H16D . . 109.0 ?
H16C C16B H16D . . 107.8 ?
C18B C17B C22B . . 118.2(3) ?
C18B C17B P2B . . 119.6(3) ?
C22B C17B P2B . . 122.2(3) ?
C17B C18B C19B . . 120.9(3) ?
C17B C18B H18B . . 119.6 ?
C19B C18B H18B . . 119.6 ?
C20B C19B C18B . . 120.7(4) ?
C20B C19B H19B . . 119.7 ?
C18B C19B H19B . . 119.7 ?
C19B C20B C21B . . 119.2(3) ?
C19B C20B H20B . . 120.4 ?
C21B C20B H20B . . 120.4 ?
C20B C21B C22B . . 120.5(3) ?
C20B C21B H21B . . 119.8 ?
C22B C21B H21B . . 119.8 ?
C21B C22B C17B . . 120.6(3) ?
C21B C22B H22B . . 119.7 ?
C17B C22B H22B . . 119.7 ?
C28B C23B C24B . . 117.6(3) ?
C28B C23B P2B . . 119.0(3) ?
C24B C23B P2B . . 123.2(3) ?
C25B C24B C23B . . 120.9(3) ?
C25B C24B H24B . . 119.5 ?
C23B C24B H24B . . 119.5 ?
C26B C25B C24B . . 120.7(3) ?
C26B C25B H25B . . 119.6 ?
C24B C25B H25B . . 119.6 ?
C25B C26B C27B . . 119.3(3) ?
C25B C26B H26B . . 120.4 ?
C27B C26B H26B . . 120.4 ?
C28B C27B C26B . . 120.6(3) ?
C28B C27B H27B . . 119.7 ?
C26B C27B H27B . . 119.7 ?
C27B C28B C23B . . 120.8(3) ?
C27B C28B H28B . . 119.6 ?
C23B C28B H28B . . 119.6 ?
C30B C29B H29D . . 109.5 ?
C30B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C30B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
N3B C30B C31B . . 112.0(3) ?
N3B C30B C29B . . 121.7(3) ?
C31B C30B C29B . . 126.3(3) ?
N4B C31B C30B . . 114.0(3) ?
N4B C31B C32B . . 122.5(3) ?
C30B C31B C32B . . 123.5(3) ?
C31B C32B H32D . . 109.5 ?
C31B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
C31B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
N3B C33B C34B . . 107.6(3) ?
N3B C33B H33C . . 110.2 ?
C34B C33B H33C . . 110.2 ?
N3B C33B H33D . . 110.2 ?
C34B C33B H33D . . 110.2 ?
H33C C33B H33D . . 108.5 ?
C35B C34B C33B . . 111.0(3) ?
C35B C34B H34C . . 109.4 ?
C33B C34B H34C . . 109.4 ?
C35B C34B H34D . . 109.4 ?
C33B C34B H34D . . 109.4 ?
H34C C34B H34D . . 108.0 ?
C34B C35B P3B . . 124.9(2) ?
C34B C35B Fe2B . . 108.2(2) ?
P3B C35B Fe2B . . 71.04(11) ?
C34B C35B H35B . . 114.6 ?
P3B C35B H35B . . 114.6 ?
Fe2B C35B H35B . . 114.6 ?
C37B C36B C41B . . 118.7(3) ?
C37B C36B P3B . . 123.6(2) ?
C41B C36B P3B . . 117.6(2) ?
C36B C37B C38B . . 120.5(3) ?
C36B C37B H37B . . 119.8 ?
C38B C37B H37B . . 119.8 ?
C39B C38B C37B . . 119.7(3) ?
C39B C38B H38B . . 120.1 ?
C37B C38B H38B . . 120.1 ?
C38B C39B C40B . . 120.2(3) ?
C38B C39B H39B . . 119.9 ?
C40B C39B H39B . . 119.9 ?
C41B C40B C39B . . 119.9(3) ?
C41B C40B H40B . . 120.0 ?
C39B C40B H40B . . 120.0 ?
C40B C41B C36B . . 120.9(3) ?
C40B C41B H41B . . 119.5 ?
C36B C41B H41B . . 119.5 ?
N4B C42B C43B . . 109.4(3) ?
N4B C42B H42C . . 109.8 ?
C43B C42B H42C . . 109.8 ?
N4B C42B H42D . . 109.8 ?
C43B C42B H42D . . 109.8 ?
H42C C42B H42D . . 108.3 ?
C44B C43B C42B . . 112.4(3) ?
C44B C43B H43C . . 109.1 ?
C42B C43B H43C . . 109.1 ?
C44B C43B H43D . . 109.1 ?
C42B C43B H43D . . 109.1 ?
H43C C43B H43D . . 107.9 ?
C43B C44B P4B . . 114.2(2) ?
C43B C44B H44C . . 108.7 ?
P4B C44B H44C . . 108.7 ?
C43B C44B H44D . . 108.7 ?
P4B C44B H44D . . 108.7 ?
H44C C44B H44D . . 107.6 ?
C46B C45B C50B . . 118.2(3) ?
C46B C45B P4B . . 120.1(2) ?
C50B C45B P4B . . 121.7(3) ?
C47B C46B C45B . . 121.0(3) ?
C47B C46B H46B . . 119.5 ?
C45B C46B H46B . . 119.5 ?
C46B C47B C48B . . 120.3(3) ?
C46B C47B H47B . . 119.9 ?
C48B C47B H47B . . 119.9 ?
C49B C48B C47B . . 119.6(3) ?
C49B C48B H48B . . 120.2 ?
C47B C48B H48B . . 120.2 ?
C48B C49B C50B . . 120.2(3) ?
C48B C49B H49B . . 119.9 ?
C50B C49B H49B . . 119.9 ?
C49B C50B C45B . . 120.7(3) ?
C49B C50B H50B . . 119.6 ?
C45B C50B H50B . . 119.6 ?
C56B C51B C52B . . 118.0(3) ?
C56B C51B P4B . . 118.8(3) ?
C52B C51B P4B . . 123.0(3) ?
C53B C52B C51B . . 120.5(4) ?
C53B C52B H52B . . 119.8 ?
C51B C52B H52B . . 119.8 ?
C54B C53B C52B . . 120.0(4) ?
C54B C53B H53B . . 120.0 ?
C52B C53B H53B . . 120.0 ?
C55B C54B C53B . . 119.6(4) ?
C55B C54B H54B . . 120.2 ?
C53B C54B H54B . . 120.2 ?
C54B C55B C56B . . 121.2(4) ?
C54B C55B H55B . . 119.4 ?
C56B C55B H55B . . 119.4 ?
C55B C56B C51B . . 120.6(4) ?
C55B C56B H56B . . 119.7 ?
C51B C56B H56B . . 119.7 ?
C6S C1S C2S . . 119.6(4) ?
C6S C1S H1S . . 120.2 ?
C2S C1S H1S . . 120.2 ?
C1S C2S C3S . . 119.9(4) ?
C1S C2S H2S . . 120.1 ?
C3S C2S H2S . . 120.1 ?
C4S C3S C2S . . 119.5(5) ?
C4S C3S H3S . . 120.3 ?
C2S C3S H3S . . 120.3 ?
C3S C4S C5S . . 120.7(5) ?
C3S C4S H4S . . 119.6 ?
C5S C4S H4S . . 119.6 ?
C4S C5S C6S . . 120.5(4) ?
C4S C5S H5S . . 119.8 ?
C6S C5S H5S . . 119.8 ?
C5S C6S C1S . . 119.8(4) ?
C5S C6S H6S . . 120.1 ?
C1S C6S H6S . . 120.1 ?
C8S C7S C12S . . 117.8(7) ?
C8S C7S H7S . . 121.1 ?
C12S C7S H7S . . 121.1 ?
C9S C8S C7S . . 118.7(7) ?
C9S C8S H8S . . 120.6 ?
C7S C8S H8S . . 120.6 ?
C10S C9S C8S . . 131.8(10) ?
C10S C9S H9S . . 114.1 ?
C8S C9S H9S . . 114.1 ?
C9S C10S C11S . . 108.8(8) ?
C9S C10S H10S . . 125.6 ?
C11S C10S H10S . . 125.6 ?
C12S C11S C10S . . 122.2(6) ?
C12S C11S H11S . . 118.9 ?
C10S C11S H11S . . 118.9 ?
C11S C12S C7S . . 120.5(7) ?
C11S C12S H12S . . 119.8 ?
C7S C12S H12S . . 119.8 ?
C14S C13S H13C . . 109.5 ?
C14S C13S H13D . . 109.5 ?
H13C C13S H13D . . 109.5 ?
C14S C13S H13E . . 109.5 ?
H13C C13S H13E . . 109.5 ?
H13D C13S H13E . . 109.5 ?
C15S C14S C13S . . 102.7(17) ?
C15S C14S H14E . . 111.2 ?
C13S C14S H14E . . 111.2 ?
C15S C14S H14F . . 111.2 ?
C13S C14S H14F . . 111.2 ?
H14E C14S H14F . . 109.1 ?
C14S C15S C16S . . 108.0(19) ?
C14S C15S H15E . . 110.1 ?
C16S C15S H15E . . 110.1 ?
C14S C15S H15F . . 110.1 ?
C16S C15S H15F . . 110.1 ?
H15E C15S H15F . . 108.4 ?
C17S C16S C15S . . 147.(2) ?
C17S C16S H16E . . 100.2 ?
C15S C16S H16E . . 100.2 ?
C17S C16S H16F . . 100.2 ?
C15S C16S H16F . . 100.2 ?
H16E C16S H16F . . 104.2 ?
C16S C17S H17A . . 109.5 ?
C16S C17S H17B . . 109.5 ?
H17A C17S H17B . . 109.5 ?
C16S C17S H17C . . 109.5 ?
H17A C17S H17C . . 109.5 ?
H17B C17S H17C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2A Fe1A N1A C2A . . . . 6.1(2) ?
C7A Fe1A N1A C2A . . . . -173.5(2) ?
P2A Fe1A N1A C2A . . . . 93.2(2) ?
P3A Fe1A N1A C2A . . . . -90.7(3) ?
P1A Fe1A N1A C2A . . . . -127.1(2) ?
N2A Fe1A N1A C5A . . . . -172.4(2) ?
C7A Fe1A N1A C5A . . . . 8.0(2) ?
P2A Fe1A N1A C5A . . . . -85.3(2) ?
P3A Fe1A N1A C5A . . . . 90.8(3) ?
P1A Fe1A N1A C5A . . . . 54.4(2) ?
N4A Fe2A N3A C30A . . . . 6.2(2) ?
C35A Fe2A N3A C30A . . . . -171.2(2) ?
P4A Fe2A N3A C30A . . . . 94.1(2) ?
P1A Fe2A N3A C30A . . . . -91.0(3) ?
P3A Fe2A N3A C30A . . . . -124.7(2) ?
N4A Fe2A N3A C33A . . . . -172.9(2) ?
C35A Fe2A N3A C33A . . . . 9.7(2) ?
P4A Fe2A N3A C33A . . . . -84.9(2) ?
P1A Fe2A N3A C33A . . . . 89.9(3) ?
P3A Fe2A N3A C33A . . . . 56.2(2) ?
C5A N1A C2A C3A . . . . 169.8(3) ?
Fe1A N1A C2A C3A . . . . -8.8(4) ?
C5A N1A C2A C1A . . . . -7.8(4) ?
Fe1A N1A C2A C1A . . . . 173.7(2) ?
C14A N2A C3A C2A . . . . -166.3(3) ?
Fe1A N2A C3A C2A . . . . -2.1(3) ?
C14A N2A C3A C4A . . . . 8.0(4) ?
Fe1A N2A C3A C4A . . . . 172.1(2) ?
N1A C2A C3A N2A . . . . 6.7(4) ?
C1A C2A C3A N2A . . . . -175.8(3) ?
N1A C2A C3A C4A . . . . -167.7(3) ?
C1A C2A C3A C4A . . . . 9.8(5) ?
C2A N1A C5A C6A . . . . -169.9(3) ?
Fe1A N1A C5A C6A . . . . 8.6(3) ?
N1A C5A C6A C7A . . . . -27.3(3) ?
C5A C6A C7A P1A . . . . -46.5(4) ?
C5A C6A C7A Fe1A . . . . 32.9(3) ?
C8A P1A C7A C6A . . . . -2.5(3) ?
Fe2A P1A C7A C6A . . . . -164.9(2) ?
Fe1A P1A C7A C6A . . . . 99.3(3) ?
P3A P1A C7A C6A . . . . 146.0(2) ?
C8A P1A C7A Fe1A . . . . -101.78(12) ?
Fe2A P1A C7A Fe1A . . . . 95.81(9) ?
P3A P1A C7A Fe1A . . . . 46.72(6) ?
C7A P1A C8A C13A . . . . -59.7(3) ?
Fe2A P1A C8A C13A . . . . 101.9(3) ?
Fe1A P1A C8A C13A . . . . -125.5(2) ?
P3A P1A C8A C13A . . . . 177.77(18) ?
C7A P1A C8A C9A . . . . 120.6(2) ?
Fe2A P1A C8A C9A . . . . -77.8(3) ?
Fe1A P1A C8A C9A . . . . 54.7(3) ?
P3A P1A C8A C9A . . . . -2.0(3) ?
C13A C8A C9A C10A . . . . 0.4(5) ?
P1A C8A C9A C10A . . . . -179.9(2) ?
C8A C9A C10A C11A . . . . -0.2(5) ?
C9A C10A C11A C12A . . . . 0.0(5) ?
C10A C11A C12A C13A . . . . 0.1(5) ?
C9A C8A C13A C12A . . . . -0.4(5) ?
P1A C8A C13A C12A . . . . 179.9(2) ?
C11A C12A C13A C8A . . . . 0.1(5) ?
C3A N2A C14A C15A . . . . 91.4(3) ?
Fe1A N2A C14A C15A . . . . -71.1(3) ?
N2A C14A C15A C16A . . . . 70.6(3) ?
C14A C15A C16A P2A . . . . -62.4(3) ?
C17A P2A C16A C15A . . . . 178.4(2) ?
C23A P2A C16A C15A . . . . -78.8(2) ?
Fe1A P2A C16A C15A . . . . 48.1(2) ?
C23A P2A C17A C22A . . . . -129.3(3) ?
C16A P2A C17A C22A . . . . -27.0(3) ?
Fe1A P2A C17A C22A . . . . 97.1(3) ?
C23A P2A C17A C18A . . . . 52.8(3) ?
C16A P2A C17A C18A . . . . 155.1(3) ?
Fe1A P2A C17A C18A . . . . -80.8(3) ?
C22A C17A C18A C19A . . . . 2.2(5) ?
P2A C17A C18A C19A . . . . -179.8(2) ?
C17A C18A C19A C20A . . . . -1.5(5) ?
C18A C19A C20A C21A . . . . -0.3(5) ?
C19A C20A C21A C22A . . . . 1.3(5) ?
C20A C21A C22A C17A . . . . -0.5(5) ?
C18A C17A C22A C21A . . . . -1.2(5) ?
P2A C17A C22A C21A . . . . -179.1(3) ?
C17A P2A C23A C28A . . . . -152.1(3) ?
C16A P2A C23A C28A . . . . 104.5(3) ?
Fe1A P2A C23A C28A . . . . -17.3(3) ?
C17A P2A C23A C24A . . . . 29.9(3) ?
C16A P2A C23A C24A . . . . -73.4(3) ?
Fe1A P2A C23A C24A . . . . 164.8(2) ?
C28A C23A C24A C25A . . . . 0.7(5) ?
P2A C23A C24A C25A . . . . 178.7(3) ?
C23A C24A C25A C26A . . . . 0.0(6) ?
C24A C25A C26A C27A . . . . -0.3(6) ?
C25A C26A C27A C28A . . . . 0.0(5) ?
C26A C27A C28A C23A . . . . 0.7(5) ?
C24A C23A C28A C27A . . . . -1.1(5) ?
P2A C23A C28A C27A . . . . -179.1(3) ?
C33A N3A C30A C31A . . . . 171.6(3) ?
Fe2A N3A C30A C31A . . . . -7.5(4) ?
C33A N3A C30A C29A . . . . -5.2(4) ?
Fe2A N3A C30A C29A . . . . 175.7(2) ?
C42A N4A C31A C30A . . . . -163.7(3) ?
Fe2A N4A C31A C30A . . . . 0.6(3) ?
C42A N4A C31A C32A . . . . 10.1(4) ?
Fe2A N4A C31A C32A . . . . 174.4(2) ?
N3A C30A C31A N4A . . . . 4.2(4) ?
C29A C30A C31A N4A . . . . -179.2(3) ?
N3A C30A C31A C32A . . . . -169.6(3) ?
C29A C30A C31A C32A . . . . 7.0(5) ?
C30A N3A C33A C34A . . . . -172.5(3) ?
Fe2A N3A C33A C34A . . . . 6.6(3) ?
N3A C33A C34A C35A . . . . -26.2(3) ?
C33A C34A C35A P3A . . . . -46.5(4) ?
C33A C34A C35A Fe2A . . . . 33.1(3) ?
C36A P3A C35A C34A . . . . 1.0(3) ?
Fe1A P3A C35A C34A . . . . -164.6(2) ?
Fe2A P3A C35A C34A . . . . 99.1(3) ?
P1A P3A C35A C34A . . . . 146.2(3) ?
C36A P3A C35A Fe2A . . . . -98.07(13) ?
Fe1A P3A C35A Fe2A . . . . 96.34(9) ?
P1A P3A C35A Fe2A . . . . 47.13(6) ?
C35A P3A C36A C41A . . . . 123.1(2) ?
Fe1A P3A C36A C41A . . . . -72.0(3) ?
Fe2A P3A C36A C41A . . . . 57.5(3) ?
P1A P3A C36A C41A . . . . 2.3(3) ?
C35A P3A C36A C37A . . . . -57.3(3) ?
Fe1A P3A C36A C37A . . . . 107.6(3) ?
Fe2A P3A C36A C37A . . . . -122.9(3) ?
P1A P3A C36A C37A . . . . -178.13(19) ?
C41A C36A C37A C38A . . . . -0.8(5) ?
P3A C36A C37A C38A . . . . 179.6(2) ?
C36A C37A C38A C39A . . . . 0.9(5) ?
C37A C38A C39A C40A . . . . 0.1(5) ?
C38A C39A C40A C41A . . . . -1.1(5) ?
C39A C40A C41A C36A . . . . 1.2(5) ?
C37A C36A C41A C40A . . . . -0.2(5) ?
P3A C36A C41A C40A . . . . 179.4(2) ?
C31A N4A C42A C43A . . . . 92.3(3) ?
Fe2A N4A C42A C43A . . . . -70.4(3) ?
N4A C42A C43A C44A . . . . 70.8(3) ?
C42A C43A C44A P4A . . . . -62.8(3) ?
C51A P4A C44A C43A . . . . 177.4(2) ?
C45A P4A C44A C43A . . . . -78.7(2) ?
Fe2A P4A C44A C43A . . . . 47.6(3) ?
C51A P4A C45A C50A . . . . -154.3(3) ?
C44A P4A C45A C50A . . . . 100.5(3) ?
Fe2A P4A C45A C50A . . . . -20.5(3) ?
C51A P4A C45A C46A . . . . 27.7(3) ?
C44A P4A C45A C46A . . . . -77.4(3) ?
Fe2A P4A C45A C46A . . . . 161.5(2) ?
C50A C45A C46A C47A . . . . 1.1(5) ?
P4A C45A C46A C47A . . . . 179.0(3) ?
C45A C46A C47A C48A . . . . -0.2(6) ?
C46A C47A C48A C49A . . . . -0.8(6) ?
C47A C48A C49A C50A . . . . 0.8(6) ?
C48A C49A C50A C45A . . . . 0.2(6) ?
C46A C45A C50A C49A . . . . -1.1(5) ?
P4A C45A C50A C49A . . . . -179.1(3) ?
C44A P4A C51A C56A . . . . -20.9(3) ?
C45A P4A C51A C56A . . . . -122.8(3) ?
Fe2A P4A C51A C56A . . . . 103.8(3) ?
C44A P4A C51A C52A . . . . 164.3(2) ?
C45A P4A C51A C52A . . . . 62.4(3) ?
Fe2A P4A C51A C52A . . . . -71.0(3) ?
C56A C51A C52A C53A . . . . 0.8(4) ?
P4A C51A C52A C53A . . . . 175.8(2) ?
C51A C52A C53A C54A . . . . -1.2(5) ?
C52A C53A C54A C55A . . . . 0.8(5) ?
C53A C54A C55A C56A . . . . -0.1(5) ?
C54A C55A C56A C51A . . . . -0.3(5) ?
C52A C51A C56A C55A . . . . 0.0(4) ?
P4A C51A C56A C55A . . . . -174.8(2) ?
N2B Fe1B N1B C2B . . . . 5.9(2) ?
C7B Fe1B N1B C2B . . . . -173.1(3) ?
P2B Fe1B N1B C2B . . . . 92.6(2) ?
P3B Fe1B N1B C2B . . . . -91.0(3) ?
P1B Fe1B N1B C2B . . . . -126.8(2) ?
N2B Fe1B N1B C5B . . . . -175.8(3) ?
C7B Fe1B N1B C5B . . . . 5.2(2) ?
P2B Fe1B N1B C5B . . . . -89.1(2) ?
P3B Fe1B N1B C5B . . . . 87.3(3) ?
P1B Fe1B N1B C5B . . . . 51.5(2) ?
N4B Fe2B N3B C30B . . . . 8.9(2) ?
C35B Fe2B N3B C30B . . . . -166.0(2) ?
P4B Fe2B N3B C30B . . . . 99.4(2) ?
P1B Fe2B N3B C30B . . . . -85.0(3) ?
P3B Fe2B N3B C30B . . . . -118.9(2) ?
N4B Fe2B N3B C33B . . . . -176.0(2) ?
C35B Fe2B N3B C33B . . . . 9.1(2) ?
P4B Fe2B N3B C33B . . . . -85.4(2) ?
P1B Fe2B N3B C33B . . . . 90.2(3) ?
P3B Fe2B N3B C33B . . . . 56.2(2) ?
C5B N1B C2B C3B . . . . 173.2(3) ?
Fe1B N1B C2B C3B . . . . -8.4(4) ?
C5B N1B C2B C1B . . . . -4.3(5) ?
Fe1B N1B C2B C1B . . . . 174.1(3) ?
C14B N2B C3B C2B . . . . -166.6(3) ?
Fe1B N2B C3B C2B . . . . -1.8(4) ?
C14B N2B C3B C4B . . . . 10.9(5) ?
Fe1B N2B C3B C4B . . . . 175.7(3) ?
N1B C2B C3B N2B . . . . 6.3(4) ?
C1B C2B C3B N2B . . . . -176.3(3) ?
N1B C2B C3B C4B . . . . -171.2(3) ?
C1B C2B C3B C4B . . . . 6.2(6) ?
C2B N1B C5B C6B . . . . -169.5(3) ?
Fe1B N1B C5B C6B . . . . 12.2(3) ?
N1B C5B C6B C7B . . . . -29.5(4) ?
C5B C6B C7B P1B . . . . -46.2(4) ?
C5B C6B C7B Fe1B . . . . 33.2(3) ?
C8B P1B C7B C6B . . . . -2.3(3) ?
Fe2B P1B C7B C6B . . . . -164.8(2) ?
Fe1B P1B C7B C6B . . . . 99.6(3) ?
P3B P1B C7B C6B . . . . 146.3(2) ?
C8B P1B C7B Fe1B . . . . -101.90(13) ?
Fe2B P1B C7B Fe1B . . . . 95.64(9) ?
P3B P1B C7B Fe1B . . . . 46.75(6) ?
C7B P1B C8B C9B . . . . -64.1(3) ?
Fe2B P1B C8B C9B . . . . 98.3(3) ?
Fe1B P1B C8B C9B . . . . -130.7(3) ?
P3B P1B C8B C9B . . . . 171.0(2) ?
C7B P1B C8B C13B . . . . 121.6(3) ?
Fe2B P1B C8B C13B . . . . -76.0(3) ?
Fe1B P1B C8B C13B . . . . 55.0(3) ?
P3B P1B C8B C13B . . . . -3.2(4) ?
C13B C8B C9B C10B . . . . 0.5(5) ?
P1B C8B C9B C10B . . . . -173.8(3) ?
C8B C9B C10B C11B . . . . -0.2(5) ?
C9B C10B C11B C12B . . . . -0.4(5) ?
C10B C11B C12B C13B . . . . 0.6(6) ?
C11B C12B C13B C8B . . . . -0.3(6) ?
C9B C8B C13B C12B . . . . -0.3(5) ?
P1B C8B C13B C12B . . . . 174.3(3) ?
C3B N2B C14B C15B . . . . 93.2(3) ?
Fe1B N2B C14B C15B . . . . -70.0(3) ?
N2B C14B C15B C16B . . . . 69.7(4) ?
C14B C15B C16B P2B . . . . -62.5(3) ?
C23B P2B C16B C15B . . . . 178.0(2) ?
C17B P2B C16B C15B . . . . -79.7(3) ?
Fe1B P2B C16B C15B . . . . 48.8(3) ?
C23B P2B C17B C18B . . . . -139.3(3) ?
C16B P2B C17B C18B . . . . 116.2(3) ?
Fe1B P2B C17B C18B . . . . -6.4(3) ?
C23B P2B C17B C22B . . . . 41.3(3) ?
C16B P2B C17B C22B . . . . -63.2(3) ?
Fe1B P2B C17B C22B . . . . 174.1(2) ?
C22B C17B C18B C19B . . . . -1.4(5) ?
P2B C17B C18B C19B . . . . 179.1(3) ?
C17B C18B C19B C20B . . . . 0.4(6) ?
C18B C19B C20B C21B . . . . 0.9(6) ?
C19B C20B C21B C22B . . . . -1.2(5) ?
C20B C21B C22B C17B . . . . 0.1(5) ?
C18B C17B C22B C21B . . . . 1.2(5) ?
P2B C17B C22B C21B . . . . -179.4(3) ?
C16B P2B C23B C28B . . . . 154.7(3) ?
C17B P2B C23B C28B . . . . 51.7(3) ?
Fe1B P2B C23B C28B . . . . -81.3(3) ?
C16B P2B C23B C24B . . . . -30.6(3) ?
C17B P2B C23B C24B . . . . -133.5(3) ?
Fe1B P2B C23B C24B . . . . 93.4(3) ?
C28B C23B C24B C25B . . . . -1.9(5) ?
P2B C23B C24B C25B . . . . -176.7(3) ?
C23B C24B C25B C26B . . . . 0.3(5) ?
C24B C25B C26B C27B . . . . 1.1(5) ?
C25B C26B C27B C28B . . . . -0.8(5) ?
C26B C27B C28B C23B . . . . -0.9(6) ?
C24B C23B C28B C27B . . . . 2.3(5) ?
P2B C23B C28B C27B . . . . 177.3(3) ?
C33B N3B C30B C31B . . . . 174.7(3) ?
Fe2B N3B C30B C31B . . . . -10.0(3) ?
C33B N3B C30B C29B . . . . -4.8(4) ?
Fe2B N3B C30B C29B . . . . 170.5(2) ?
C42B N4B C31B C30B . . . . -159.5(3) ?
Fe2B N4B C31B C30B . . . . 2.2(3) ?
C42B N4B C31B C32B . . . . 18.8(4) ?
Fe2B N4B C31B C32B . . . . -179.5(2) ?
N3B C30B C31B N4B . . . . 4.8(4) ?
C29B C30B C31B N4B . . . . -175.7(3) ?
N3B C30B C31B C32B . . . . -173.5(3) ?
C29B C30B C31B C32B . . . . 5.9(5) ?
C30B N3B C33B C34B . . . . -177.4(3) ?
Fe2B N3B C33B C34B . . . . 7.5(3) ?
N3B C33B C34B C35B . . . . -26.8(3) ?
C33B C34B C35B P3B . . . . -45.7(4) ?
C33B C34B C35B Fe2B . . . . 33.5(3) ?
C36B P3B C35B C34B . . . . 2.8(3) ?
Fe1B P3B C35B C34B . . . . -164.4(2) ?
Fe2B P3B C35B C34B . . . . 99.4(3) ?
P1B P3B C35B C34B . . . . 146.5(3) ?
C36B P3B C35B Fe2B . . . . -96.62(13) ?
Fe1B P3B C35B Fe2B . . . . 96.27(9) ?
P1B P3B C35B Fe2B . . . . 47.16(6) ?
C35B P3B C36B C37B . . . . -58.7(3) ?
Fe1B P3B C36B C37B . . . . 108.3(3) ?
Fe2B P3B C36B C37B . . . . -124.1(3) ?
P1B P3B C36B C37B . . . . -179.7(2) ?
C35B P3B C36B C41B . . . . 122.4(2) ?
Fe1B P3B C36B C41B . . . . -70.5(3) ?
Fe2B P3B C36B C41B . . . . 57.1(3) ?
P1B P3B C36B C41B . . . . 1.4(3) ?
C41B C36B C37B C38B . . . . -0.1(5) ?
P3B C36B C37B C38B . . . . -178.9(2) ?
C36B C37B C38B C39B . . . . -0.1(5) ?
C37B C38B C39B C40B . . . . 0.5(5) ?
C38B C39B C40B C41B . . . . -0.8(5) ?
C39B C40B C41B C36B . . . . 0.6(5) ?
C37B C36B C41B C40B . . . . -0.2(5) ?
P3B C36B C41B C40B . . . . 178.7(2) ?
C31B N4B C42B C43B . . . . 88.9(3) ?
Fe2B N4B C42B C43B . . . . -71.0(3) ?
N4B C42B C43B C44B . . . . 76.4(4) ?
C42B C43B C44B P4B . . . . -63.3(3) ?
C51B P4B C44B C43B . . . . 168.7(2) ?
C45B P4B C44B C43B . . . . -88.7(3) ?
Fe2B P4B C44B C43B . . . . 39.3(3) ?
C51B P4B C45B C46B . . . . -152.4(3) ?
C44B P4B C45B C46B . . . . 102.9(3) ?
Fe2B P4B C45B C46B . . . . -19.2(3) ?
C51B P4B C45B C50B . . . . 29.0(3) ?
C44B P4B C45B C50B . . . . -75.7(3) ?
Fe2B P4B C45B C50B . . . . 162.2(2) ?
C50B C45B C46B C47B . . . . -1.0(5) ?
P4B C45B C46B C47B . . . . -179.7(2) ?
C45B C46B C47B C48B . . . . -0.1(5) ?
C46B C47B C48B C49B . . . . 1.2(5) ?
C47B C48B C49B C50B . . . . -1.2(5) ?
C48B C49B C50B C45B . . . . 0.2(5) ?
C46B C45B C50B C49B . . . . 0.9(5) ?
P4B C45B C50B C49B . . . . 179.6(2) ?
C45B P4B C51B C56B . . . . 59.0(3) ?
C44B P4B C51B C56B . . . . 161.5(3) ?
Fe2B P4B C51B C56B . . . . -74.3(3) ?
C45B P4B C51B C52B . . . . -125.1(3) ?
C44B P4B C51B C52B . . . . -22.6(3) ?
Fe2B P4B C51B C52B . . . . 101.6(3) ?
C56B C51B C52B C53B . . . . 1.6(5) ?
P4B C51B C52B C53B . . . . -174.4(3) ?
C51B C52B C53B C54B . . . . -1.2(6) ?
C52B C53B C54B C55B . . . . -0.4(6) ?
C53B C54B C55B C56B . . . . 1.6(6) ?
C54B C55B C56B C51B . . . . -1.2(6) ?
C52B C51B C56B C55B . . . . -0.4(5) ?
P4B C51B C56B C55B . . . . 175.7(3) ?
C6S C1S C2S C3S . . . . -0.8(7) ?
C1S C2S C3S C4S . . . . 1.5(7) ?
C2S C3S C4S C5S . . . . -1.2(7) ?
C3S C4S C5S C6S . . . . 0.3(7) ?
C4S C5S C6S C1S . . . . 0.3(6) ?
C2S C1S C6S C5S . . . . -0.1(6) ?
C12S C7S C8S C9S . . . . -5.3(11) ?
C7S C8S C9S C10S . . . . 4.3(15) ?
C8S C9S C10S C11S . . . . -1.2(14) ?
C9S C10S C11S C12S . . . . -0.4(10) ?
C10S C11S C12S C7S . . . . -1.2(10) ?
C8S C7S C12S C11S . . . . 4.0(10) ?
C13S C14S C15S C16S . . . . 160.(2) ?
C14S C15S C16S C17S . . . . 53.(6) ?



