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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_2
_database_code_depnum_ccdc_archive 'CCDC 1042230'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H45 Fe N2'
_chemical_formula_weight         537.57

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1306(4)
_cell_length_b                   11.1529(5)
_cell_length_c                   13.6025(5)
_cell_angle_alpha                93.475(3)
_cell_angle_beta                 92.686(3)
_cell_angle_gamma                101.503(4)
_cell_volume                     1500.51(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5816
_cell_measurement_theta_min      3.6446
_cell_measurement_theta_max      32.4606

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_min  0.95163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10686
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5264
_reflns_number_gt                4916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0228P)²+0.7895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5264
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41114(2) 0.69566(2) 0.285464(16) 0.01640(8) Uani 1 1 d . . .
N1 N 0.21982(14) 0.65521(12) 0.24217(10) 0.0197(3) Uani 1 1 d . . .
C1 C 0.16962(18) 0.66545(16) 0.15200(13) 0.0245(4) Uani 1 1 d . . .
H1 H 0.0750 0.6380 0.1399 0.029 Uiso 1 1 calc R . .
N2 N 0.45960(14) 0.76634(12) 0.16084(10) 0.0182(3) Uani 1 1 d . . .
C2 C 0.24041(18) 0.71179(17) 0.07390(13) 0.0272(4) Uani 1 1 d . . .
H2 H 0.1931 0.7084 0.0115 0.033 Uiso 1 1 calc R . .
C3 C 0.37691(18) 0.76300(16) 0.08179(12) 0.0226(4) Uani 1 1 d . . .
H3 H 0.4149 0.7991 0.0254 0.027 Uiso 1 1 calc R . .
C4 C 0.11340(17) 0.61408(16) 0.30734(12) 0.0211(4) Uani 1 1 d . . .
C5 C 0.06273(18) 0.70228(17) 0.36417(13) 0.0252(4) Uani 1 1 d . . .
C6 C -0.05161(19) 0.66206(19) 0.41618(13) 0.0308(4) Uani 1 1 d . . .
H6 H -0.0883 0.7203 0.4543 0.037 Uiso 1 1 calc R . .
C7 C -0.11231(19) 0.53966(19) 0.41342(14) 0.0328(5) Uani 1 1 d . . .
H7 H -0.1911 0.5145 0.4482 0.039 Uiso 1 1 calc R . .
C8 C -0.05860(19) 0.45354(18) 0.36005(13) 0.0296(4) Uani 1 1 d . . .
H8 H -0.0999 0.3692 0.3597 0.036 Uiso 1 1 calc R . .
C9 C 0.05557(17) 0.48858(16) 0.30647(12) 0.0229(4) Uani 1 1 d . . .
C10 C 0.10909(19) 0.39220(16) 0.24488(14) 0.0278(4) Uani 1 1 d . . .
H10 H 0.2001 0.4311 0.2240 0.033 Uiso 1 1 calc R . .
C11 C 0.1248(2) 0.28163(18) 0.30248(17) 0.0419(5) Uani 1 1 d . . .
H11A H 0.1809 0.3099 0.3633 0.063 Uiso 1 1 calc R . .
H11B H 0.1679 0.2265 0.2620 0.063 Uiso 1 1 calc R . .
H11C H 0.0357 0.2378 0.3190 0.063 Uiso 1 1 calc R . .
C12 C 0.0166(2) 0.34933(19) 0.15138(15) 0.0389(5) Uani 1 1 d . . .
H12A H -0.0752 0.3163 0.1700 0.058 Uiso 1 1 calc R . .
H12B H 0.0504 0.2854 0.1135 0.058 Uiso 1 1 calc R . .
H12C H 0.0155 0.4190 0.1109 0.058 Uiso 1 1 calc R . .
C13 C 0.1243(2) 0.83816(17) 0.36527(15) 0.0332(4) Uani 1 1 d . . .
H13 H 0.2163 0.8460 0.3397 0.040 Uiso 1 1 calc R . .
C14 C 0.1407(3) 0.9025(2) 0.46904(18) 0.0503(6) Uani 1 1 d . . .
H14A H 0.0515 0.9031 0.4938 0.075 Uiso 1 1 calc R . .
H14B H 0.1905 0.9871 0.4667 0.075 Uiso 1 1 calc R . .
H14C H 0.1906 0.8586 0.5131 0.075 Uiso 1 1 calc R . .
C15 C 0.0416(3) 0.9017(2) 0.2959(2) 0.0562(7) Uani 1 1 d . . .
H15A H 0.0384 0.8637 0.2288 0.084 Uiso 1 1 calc R . .
H15B H 0.0837 0.9889 0.2966 0.084 Uiso 1 1 calc R . .
H15C H -0.0504 0.8933 0.3180 0.084 Uiso 1 1 calc R . .
C16 C 0.59119(17) 0.84029(15) 0.14769(12) 0.0201(4) Uani 1 1 d . . .
C17 C 0.61382(19) 0.96700(16) 0.17492(13) 0.0263(4) Uani 1 1 d . . .
C18 C 0.7357(2) 1.03958(18) 0.15332(15) 0.0370(5) Uani 1 1 d . . .
H18 H 0.7527 1.1252 0.1709 0.044 Uiso 1 1 calc R . .
C19 C 0.8325(2) 0.98962(19) 0.10682(16) 0.0418(5) Uani 1 1 d . . .
H19 H 0.9145 1.0410 0.0915 0.050 Uiso 1 1 calc R . .
C20 C 0.8100(2) 0.86473(19) 0.08263(15) 0.0339(4) Uani 1 1 d . . .
H20 H 0.8777 0.8309 0.0516 0.041 Uiso 1 1 calc R . .
C21 C 0.68970(18) 0.78730(16) 0.10289(12) 0.0228(4) Uani 1 1 d . . .
C22 C 0.66546(18) 0.65042(16) 0.07379(13) 0.0234(4) Uani 1 1 d . . .
H22 H 0.5880 0.6091 0.1106 0.028 Uiso 1 1 calc R . .
C23 C 0.7875(2) 0.59374(19) 0.10054(15) 0.0332(4) Uani 1 1 d . . .
H23A H 0.8614 0.6246 0.0589 0.050 Uiso 1 1 calc R . .
H23B H 0.7620 0.5042 0.0898 0.050 Uiso 1 1 calc R . .
H23C H 0.8170 0.6162 0.1700 0.050 Uiso 1 1 calc R . .
C24 C 0.6262(2) 0.62384(18) -0.03712(13) 0.0300(4) Uani 1 1 d . . .
H24A H 0.5383 0.6450 -0.0518 0.045 Uiso 1 1 calc R . .
H24B H 0.6207 0.5365 -0.0554 0.045 Uiso 1 1 calc R . .
H24C H 0.6945 0.6731 -0.0749 0.045 Uiso 1 1 calc R . .
C25 C 0.5058(2) 1.02302(17) 0.22368(14) 0.0323(4) Uani 1 1 d . . .
H25 H 0.4390 0.9544 0.2482 0.039 Uiso 1 1 calc R . .
C26 C 0.4298(3) 1.0867(2) 0.15031(17) 0.0518(6) Uani 1 1 d . . .
H26A H 0.4920 1.1566 0.1268 0.078 Uiso 1 1 calc R . .
H26B H 0.3565 1.1157 0.1827 0.078 Uiso 1 1 calc R . .
H26C H 0.3922 1.0286 0.0942 0.078 Uiso 1 1 calc R . .
C27 C 0.5631(3) 1.1118(2) 0.31282(17) 0.0543(7) Uani 1 1 d . . .
H27A H 0.6245 1.1832 0.2906 0.081 Uiso 1 1 calc R . .
H27B H 0.6125 1.0703 0.3591 0.081 Uiso 1 1 calc R . .
H27C H 0.4890 1.1389 0.3458 0.081 Uiso 1 1 calc R . .
C28 C 0.5311(2) 0.43780(17) 0.30230(15) 0.0333(4) Uani 1 1 d . . .
H28A H 0.5913 0.4486 0.2478 0.050 Uiso 1 1 calc R . .
H28B H 0.4434 0.3879 0.2782 0.050 Uiso 1 1 calc R . .
H28C H 0.5709 0.3965 0.3543 0.050 Uiso 1 1 calc R . .
C29 C 0.51239(18) 0.56110(16) 0.34328(12) 0.0232(4) Uani 1 1 d . . .
C30 C 0.60646(18) 0.66960(16) 0.33054(12) 0.0234(4) Uani 1 1 d . . .
H30 H 0.6834 0.6649 0.2944 0.028 Uiso 1 1 calc R . .
C31 C 0.58948(18) 0.78540(16) 0.37010(12) 0.0254(4) Uani 1 1 d . . .
H31 H 0.6546 0.8569 0.3600 0.030 Uiso 1 1 calc R . .
C32 C 0.47707(19) 0.79549(17) 0.42420(12) 0.0264(4) Uani 1 1 d . . .
H32 H 0.4648 0.8732 0.4504 0.032 Uiso 1 1 calc R . .
C33 C 0.38318(18) 0.68804(17) 0.43862(12) 0.0252(4) Uani 1 1 d . . .
H33 H 0.3071 0.6930 0.4757 0.030 Uiso 1 1 calc R . .
C34 C 0.40034(18) 0.57256(16) 0.39870(12) 0.0245(4) Uani 1 1 d . . .
H34 H 0.3353 0.5012 0.4093 0.029 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9543(14) . ?
Fe1 N2 1.9550(14) . ?
Fe1 C34 2.1170(17) . ?
Fe1 C33 2.1201(17) . ?
Fe1 C30 2.1243(17) . ?
Fe1 C31 2.1296(17) . ?
Fe1 C32 2.1396(17) . ?
Fe1 C29 2.1457(16) . ?
N1 C1 1.326(2) . ?
N1 C4 1.449(2) . ?
C1 C2 1.378(3) . ?
N2 C3 1.326(2) . ?
N2 C16 1.446(2) . ?
C2 C3 1.383(3) . ?
C4 C9 1.405(2) . ?
C4 C5 1.405(2) . ?
C5 C6 1.397(3) . ?
C5 C13 1.518(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.522(2) . ?
C10 C11 1.531(3) . ?
C10 C12 1.536(3) . ?
C13 C15 1.529(3) . ?
C13 C14 1.531(3) . ?
C16 C21 1.402(2) . ?
C16 C17 1.409(2) . ?
C17 C18 1.389(3) . ?
C17 C25 1.523(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.522(2) . ?
C22 C23 1.535(2) . ?
C22 C24 1.538(2) . ?
C25 C26 1.524(3) . ?
C25 C27 1.532(3) . ?
C28 C29 1.503(2) . ?
C29 C30 1.408(3) . ?
C29 C34 1.414(3) . ?
C30 C31 1.414(2) . ?
C31 C32 1.404(3) . ?
C32 C33 1.404(3) . ?
C33 C34 1.413(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 91.78(6) . . ?
N1 Fe1 C34 96.75(6) . . ?
N2 Fe1 C34 158.64(6) . . ?
N1 Fe1 C33 96.41(6) . . ?
N2 Fe1 C33 158.78(6) . . ?
C34 Fe1 C33 38.97(7) . . ?
N1 Fe1 C30 159.27(6) . . ?
N2 Fe1 C30 96.86(6) . . ?
C34 Fe1 C30 69.15(7) . . ?
C33 Fe1 C30 82.17(7) . . ?
N1 Fe1 C31 158.05(6) . . ?
N2 Fe1 C31 96.80(6) . . ?
C34 Fe1 C31 82.41(7) . . ?
C33 Fe1 C31 69.15(7) . . ?
C30 Fe1 C31 38.84(7) . . ?
N1 Fe1 C32 120.73(7) . . ?
N2 Fe1 C32 121.31(7) . . ?
C34 Fe1 C32 70.30(7) . . ?
C33 Fe1 C32 38.48(7) . . ?
C30 Fe1 C32 70.03(7) . . ?
C31 Fe1 C32 38.39(7) . . ?
N1 Fe1 C29 121.55(6) . . ?
N2 Fe1 C29 120.92(6) . . ?
C34 Fe1 C29 38.74(7) . . ?
C33 Fe1 C29 70.59(7) . . ?
C30 Fe1 C29 38.51(7) . . ?
C31 Fe1 C29 70.47(7) . . ?
C32 Fe1 C29 84.08(7) . . ?
C1 N1 C4 111.19(14) . . ?
C1 N1 Fe1 125.37(12) . . ?
C4 N1 Fe1 123.40(10) . . ?
N1 C1 C2 126.82(17) . . ?
C3 N2 C16 111.22(14) . . ?
C3 N2 Fe1 126.00(12) . . ?
C16 N2 Fe1 122.54(10) . . ?
C1 C2 C3 123.32(16) . . ?
N2 C3 C2 126.00(16) . . ?
C9 C4 C5 121.33(16) . . ?
C9 C4 N1 119.65(15) . . ?
C5 C4 N1 118.80(15) . . ?
C6 C5 C4 117.93(17) . . ?
C6 C5 C13 120.30(16) . . ?
C4 C5 C13 121.69(16) . . ?
C7 C6 C5 121.41(17) . . ?
C6 C7 C8 120.01(18) . . ?
C7 C8 C9 121.02(18) . . ?
C8 C9 C4 118.21(16) . . ?
C8 C9 C10 119.86(16) . . ?
C4 C9 C10 121.85(16) . . ?
C9 C10 C11 112.66(16) . . ?
C9 C10 C12 110.28(15) . . ?
C11 C10 C12 109.89(16) . . ?
C5 C13 C15 110.60(17) . . ?
C5 C13 C14 112.82(18) . . ?
C15 C13 C14 110.56(17) . . ?
C21 C16 C17 121.48(16) . . ?
C21 C16 N2 120.06(15) . . ?
C17 C16 N2 118.33(15) . . ?
C18 C17 C16 118.10(17) . . ?
C18 C17 C25 121.09(17) . . ?
C16 C17 C25 120.79(17) . . ?
C19 C18 C17 121.28(18) . . ?
C18 C19 C20 119.88(19) . . ?
C19 C20 C21 121.33(19) . . ?
C20 C21 C16 117.89(17) . . ?
C20 C21 C22 120.59(16) . . ?
C16 C21 C22 121.49(15) . . ?
C21 C22 C23 112.88(15) . . ?
C21 C22 C24 111.05(14) . . ?
C23 C22 C24 109.49(14) . . ?
C17 C25 C26 111.64(16) . . ?
C17 C25 C27 112.40(18) . . ?
C26 C25 C27 110.18(17) . . ?
C30 C29 C34 117.03(16) . . ?
C30 C29 C28 121.88(17) . . ?
C34 C29 C28 121.07(17) . . ?
C30 C29 Fe1 69.92(9) . . ?
C34 C29 Fe1 69.53(9) . . ?
C28 C29 Fe1 132.84(12) . . ?
C29 C30 C31 121.83(17) . . ?
C29 C30 Fe1 71.57(10) . . ?
C31 C30 Fe1 70.78(10) . . ?
C32 C31 C30 120.51(17) . . ?
C32 C31 Fe1 71.19(10) . . ?
C30 C31 Fe1 70.38(10) . . ?
C31 C32 C33 118.40(16) . . ?
C31 C32 Fe1 70.42(10) . . ?
C33 C32 Fe1 70.01(10) . . ?
C32 C33 C34 120.90(17) . . ?
C32 C33 Fe1 71.51(10) . . ?
C34 C33 Fe1 70.40(10) . . ?
C33 C34 C29 121.33(17) . . ?
C33 C34 Fe1 70.63(10) . . ?
C29 C34 Fe1 71.73(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1042231'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H74 Fe2 N4 P4'
_chemical_formula_weight         1014.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.4521(8)
_cell_length_b                   12.9461(6)
_cell_length_c                   14.8567(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.421(6)
_cell_angle_gamma                90.00
_cell_volume                     2679.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5332
_cell_measurement_theta_min      3.1180
_cell_measurement_theta_max      73.8240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_min  0.50899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10249
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         67.48
_reflns_number_total             4737
_reflns_number_gt                4196
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1159P)²+3.0404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4737
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46385(4) 0.90738(4) 0.02341(4) 0.0194(2) Uani 1 1 d . . .
P1 P 0.57603(7) 1.01700(8) 0.12531(6) 0.0278(3) Uani 1 1 d . . .
N1 N 0.3981(2) 0.8693(2) 0.1232(2) 0.0208(6) Uani 1 1 d . . .
C1 C 0.4148(3) 0.7771(3) 0.1628(3) 0.0267(8) Uani 1 1 d . . .
H1 H 0.3963 0.7677 0.2190 0.032 Uiso 1 1 calc R . .
P2 P 0.62646(7) 0.94205(8) 0.02751(7) 0.0280(3) Uani 1 1 d . . .
N2 N 0.4681(2) 0.7591(2) -0.0186(2) 0.0215(6) Uani 1 1 d . . .
C2 C 0.4566(3) 0.6924(3) 0.1310(3) 0.0311(9) Uani 1 1 d . . .
H2 H 0.4758 0.6359 0.1726 0.037 Uiso 1 1 calc R . .
C3 C 0.4723(3) 0.6843(3) 0.0427(3) 0.0273(8) Uani 1 1 d . . .
H3 H 0.4878 0.6175 0.0247 0.033 Uiso 1 1 calc R . .
C4 C 0.3366(3) 0.9354(3) 0.1600(3) 0.0257(8) Uani 1 1 d . . .
C5 C 0.2402(3) 0.9455(3) 0.1083(3) 0.0281(8) Uani 1 1 d . . .
C6 C 0.1799(3) 1.0083(4) 0.1437(3) 0.0352(10) Uani 1 1 d . . .
H6 H 0.1149 1.0174 0.1090 0.042 Uiso 1 1 calc R . .
C7 C 0.2137(3) 1.0578(4) 0.2292(3) 0.0388(10) Uani 1 1 d . . .
H7 H 0.1720 1.1004 0.2528 0.047 Uiso 1 1 calc R . .
C8 C 0.3068(3) 1.0452(4) 0.2789(3) 0.0375(10) Uani 1 1 d . . .
H8 H 0.3287 1.0790 0.3375 0.045 Uiso 1 1 calc R . .
C9 C 0.3713(3) 0.9842(3) 0.2468(3) 0.0288(8) Uani 1 1 d . . .
C10 C 0.4724(3) 0.9706(4) 0.3078(3) 0.0333(9) Uani 1 1 d . . .
H10 H 0.5103 0.9330 0.2708 0.040 Uiso 1 1 calc R . .
C11 C 0.5212(4) 1.0750(5) 0.3379(3) 0.0453(12) Uani 1 1 d . . .
H11A H 0.5178 1.1174 0.2825 0.068 Uiso 1 1 calc R . .
H11B H 0.5885 1.0636 0.3715 0.068 Uiso 1 1 calc R . .
H11C H 0.4884 1.1106 0.3788 0.068 Uiso 1 1 calc R . .
C12 C 0.4720(4) 0.9046(4) 0.3943(3) 0.0445(12) Uani 1 1 d . . .
H12A H 0.4291 0.9362 0.4277 0.067 Uiso 1 1 calc R . .
H12B H 0.5372 0.9011 0.4357 0.067 Uiso 1 1 calc R . .
H12C H 0.4495 0.8348 0.3743 0.067 Uiso 1 1 calc R . .
C13 C 0.2000(3) 0.8816(4) 0.0212(3) 0.0359(10) Uani 1 1 d . . .
H13 H 0.2538 0.8676 -0.0077 0.043 Uiso 1 1 calc R . .
C14 C 0.1662(4) 0.7767(5) 0.0498(4) 0.0577(15) Uani 1 1 d . . .
H14A H 0.1135 0.7878 0.0788 0.087 Uiso 1 1 calc R . .
H14B H 0.2197 0.7426 0.0944 0.087 Uiso 1 1 calc R . .
H14C H 0.1438 0.7331 -0.0057 0.087 Uiso 1 1 calc R . .
C15 C 0.1208(4) 0.9352(6) -0.0520(4) 0.0620(17) Uani 1 1 d . . .
H15A H 0.1034 0.8930 -0.1088 0.093 Uiso 1 1 calc R . .
H15B H 0.1435 1.0029 -0.0665 0.093 Uiso 1 1 calc R . .
H15C H 0.0645 0.9442 -0.0278 0.093 Uiso 1 1 calc R . .
C16 C 0.4749(3) 0.7234(3) -0.1094(3) 0.0256(8) Uani 1 1 d . . .
C17 C 0.3917(3) 0.7179(3) -0.1834(3) 0.0304(9) Uani 1 1 d . . .
C18 C 0.3991(3) 0.6790(4) -0.2686(3) 0.0391(10) Uani 1 1 d . . .
H18 H 0.3433 0.6745 -0.3196 0.047 Uiso 1 1 calc R . .
C19 C 0.4861(4) 0.6469(4) -0.2802(3) 0.0442(12) Uani 1 1 d . . .
H19 H 0.4899 0.6211 -0.3389 0.053 Uiso 1 1 calc R . .
C20 C 0.5675(4) 0.6523(4) -0.2071(3) 0.0409(11) Uani 1 1 d . . .
H20 H 0.6269 0.6297 -0.2162 0.049 Uiso 1 1 calc R . .
C21 C 0.5648(3) 0.6901(3) -0.1200(3) 0.0296(8) Uani 1 1 d . . .
C22 C 0.6561(3) 0.6886(3) -0.0408(3) 0.0325(9) Uani 1 1 d . . .
H22 H 0.6437 0.7273 0.0131 0.039 Uiso 1 1 calc R . .
C23 C 0.7397(3) 0.7414(4) -0.0681(4) 0.0454(12) Uani 1 1 d . . .
H23A H 0.7566 0.7014 -0.1175 0.068 Uiso 1 1 calc R . .
H23B H 0.7953 0.7451 -0.0134 0.068 Uiso 1 1 calc R . .
H23C H 0.7206 0.8113 -0.0907 0.068 Uiso 1 1 calc R . .
C24 C 0.6832(4) 0.5771(4) -0.0092(4) 0.0452(12) Uani 1 1 d . . .
H24A H 0.6927 0.5369 -0.0619 0.068 Uiso 1 1 calc R . .
H24B H 0.6315 0.5461 0.0131 0.068 Uiso 1 1 calc R . .
H24C H 0.7426 0.5772 0.0415 0.068 Uiso 1 1 calc R . .
C25 C 0.2938(3) 0.7468(4) -0.1721(3) 0.0325(9) Uani 1 1 d . . .
H25 H 0.3042 0.7930 -0.1163 0.039 Uiso 1 1 calc R . .
C26 C 0.2407(4) 0.6507(5) -0.1523(4) 0.0531(13) Uani 1 1 d . . .
H26A H 0.2391 0.5988 -0.2007 0.080 Uiso 1 1 calc R . .
H26B H 0.1750 0.6694 -0.1525 0.080 Uiso 1 1 calc R . .
H26C H 0.2742 0.6224 -0.0911 0.080 Uiso 1 1 calc R . .
C27 C 0.2316(4) 0.8061(5) -0.2560(3) 0.0485(12) Uani 1 1 d . . .
H27A H 0.2683 0.8643 -0.2709 0.073 Uiso 1 1 calc R . .
H27B H 0.1740 0.8321 -0.2406 0.073 Uiso 1 1 calc R . .
H27C H 0.2129 0.7598 -0.3099 0.073 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.023(3) . ?
Fe1 N2 2.025(3) . ?
Fe1 P1 2.3441(11) 3_675 ?
Fe1 P2 2.3559(11) 3_675 ?
Fe1 P1 2.3726(11) . ?
Fe1 P2 2.3773(11) . ?
P1 P2 2.0364(15) . ?
P1 Fe1 2.3441(11) 3_675 ?
N1 C1 1.324(5) . ?
N1 C4 1.442(5) . ?
C1 C2 1.393(6) . ?
P2 Fe1 2.3559(11) 3_675 ?
N2 C3 1.320(5) . ?
N2 C16 1.454(5) . ?
C2 C3 1.393(6) . ?
C4 C9 1.404(6) . ?
C4 C5 1.408(6) . ?
C5 C6 1.393(6) . ?
C5 C13 1.515(6) . ?
C6 C7 1.390(7) . ?
C7 C8 1.362(7) . ?
C8 C9 1.398(6) . ?
C9 C10 1.511(6) . ?
C10 C11 1.534(7) . ?
C10 C12 1.544(6) . ?
C13 C15 1.521(7) . ?
C13 C14 1.540(8) . ?
C16 C17 1.399(6) . ?
C16 C21 1.417(6) . ?
C17 C18 1.393(6) . ?
C17 C25 1.515(6) . ?
C18 C19 1.378(7) . ?
C19 C20 1.374(7) . ?
C20 C21 1.394(6) . ?
C21 C22 1.516(6) . ?
C22 C23 1.532(7) . ?
C22 C24 1.537(7) . ?
C25 C26 1.530(7) . ?
C25 C27 1.534(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 93.06(13) . . ?
N1 Fe1 P1 138.31(9) . 3_675 ?
N2 Fe1 P1 97.19(9) . 3_675 ?
N1 Fe1 P2 96.26(9) . 3_675 ?
N2 Fe1 P2 138.17(9) . 3_675 ?
P1 Fe1 P2 51.35(4) 3_675 3_675 ?
N1 Fe1 P1 93.03(9) . . ?
N2 Fe1 P1 133.82(9) . . ?
P1 Fe1 P1 107.86(3) 3_675 . ?
P2 Fe1 P1 86.34(4) 3_675 . ?
N1 Fe1 P2 132.92(9) . . ?
N2 Fe1 P2 94.37(9) . . ?
P1 Fe1 P2 86.50(4) 3_675 . ?
P2 Fe1 P2 108.15(4) 3_675 . ?
P1 Fe1 P2 50.77(4) . . ?
P2 P1 Fe1 64.62(4) . 3_675 ?
P2 P1 Fe1 64.73(4) . . ?
Fe1 P1 Fe1 72.14(3) 3_675 . ?
C1 N1 C4 115.1(3) . . ?
C1 N1 Fe1 118.7(3) . . ?
C4 N1 Fe1 126.1(2) . . ?
N1 C1 C2 127.1(4) . . ?
P1 P2 Fe1 64.02(4) . 3_675 ?
P1 P2 Fe1 64.49(4) . . ?
Fe1 P2 Fe1 71.85(4) 3_675 . ?
C3 N2 C16 114.0(3) . . ?
C3 N2 Fe1 118.8(3) . . ?
C16 N2 Fe1 127.0(2) . . ?
C3 C2 C1 124.9(4) . . ?
N2 C3 C2 127.3(4) . . ?
C9 C4 C5 121.3(4) . . ?
C9 C4 N1 120.7(4) . . ?
C5 C4 N1 118.0(3) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C13 120.3(4) . . ?
C4 C5 C13 120.9(4) . . ?
C7 C6 C5 120.7(4) . . ?
C8 C7 C6 119.8(4) . . ?
C7 C8 C9 122.3(4) . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C10 119.1(4) . . ?
C4 C9 C10 123.4(4) . . ?
C9 C10 C11 111.6(4) . . ?
C9 C10 C12 110.3(4) . . ?
C11 C10 C12 110.4(4) . . ?
C5 C13 C15 113.9(5) . . ?
C5 C13 C14 108.9(4) . . ?
C15 C13 C14 111.5(5) . . ?
C17 C16 C21 121.3(4) . . ?
C17 C16 N2 119.3(3) . . ?
C21 C16 N2 119.3(3) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 C25 119.3(4) . . ?
C16 C17 C25 122.2(4) . . ?
C19 C18 C17 121.0(4) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C21 121.5(4) . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C22 118.8(4) . . ?
C16 C21 C22 123.6(4) . . ?
C21 C22 C23 112.0(4) . . ?
C21 C22 C24 110.3(4) . . ?
C23 C22 C24 110.2(4) . . ?
C17 C25 C26 110.5(4) . . ?
C17 C25 C27 113.3(4) . . ?
C26 C25 C27 110.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1042232'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H69 Fe K0.50 N2 O4 P2'
_chemical_formula_weight         815.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.22050(10)
_cell_length_b                   18.44860(10)
_cell_length_c                   18.44340(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3030(10)
_cell_angle_gamma                90.00
_cell_volume                     4498.28(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18660
_cell_measurement_theta_min      4.1060
_cell_measurement_theta_max      73.7860

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1754
_exptl_absorpt_coefficient_mu    4.084
_exptl_absorpt_correction_T_min  0.44894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31580
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         67.50
_reflns_number_total             8037
_reflns_number_gt                7293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+2.4208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8037
_refine_ls_number_parameters     567
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46357(2) 0.945929(14) 0.549380(14) 0.02096(9) Uani 1 1 d . . .
K1 K 0.0000 0.5000 0.5000 0.04033(15) Uani 1 2 d S . .
P1 P 0.38969(4) 1.05941(3) 0.52404(3) 0.03377(13) Uani 1 1 d . . .
C1 C 0.43855(15) 0.88209(11) 0.69455(10) 0.0314(4) Uani 1 1 d . . .
H1 H 0.4365 0.8859 0.7459 0.038 Uiso 1 1 calc R . .
P2 P 0.38494(4) 0.98623(3) 0.44151(3) 0.03390(13) Uani 1 1 d . . .
O2A O 0.1986(3) 0.5187(3) 0.4903(2) 0.0732(11) Uani 0.72 1 d P A 1
C2 C 0.44511(17) 0.81237(11) 0.66653(10) 0.0343(4) Uani 1 1 d . . .
H2 H 0.4610 0.7742 0.6992 0.041 Uiso 1 1 calc R . .
C3 C 0.42998(15) 0.79452(10) 0.59385(10) 0.0295(4) Uani 1 1 d . . .
H3 H 0.4231 0.7444 0.5830 0.035 Uiso 1 1 calc R . .
O4 O 0.1769(4) 1.1272(3) 0.3011(3) 0.1644(17) Uani 1 1 d . . .
C4 C 0.41402(16) 1.00625(10) 0.70253(10) 0.0314(4) Uani 1 1 d . . .
N5 N 0.42413(11) 0.83961(8) 0.53863(8) 0.0243(3) Uani 1 1 d . . .
C5 C 0.31505(18) 1.03360(12) 0.70459(11) 0.0384(5) Uani 1 1 d . . .
C6 C 0.2957(2) 1.09313(14) 0.74932(13) 0.0530(6) Uani 1 1 d . . .
H6 H 0.2293 1.1127 0.7511 0.064 Uiso 1 1 calc R . .
N7 N 0.43485(12) 0.94369(8) 0.65804(8) 0.0266(3) Uani 1 1 d . . .
C7 C 0.3716(3) 1.12404(14) 0.79110(13) 0.0606(8) Uani 1 1 d . . .
H7 H 0.3570 1.1644 0.8212 0.073 Uiso 1 1 calc R . .
C8 C 0.4671(2) 1.09651(13) 0.78901(12) 0.0529(6) Uani 1 1 d . . .
H8 H 0.5184 1.1182 0.8180 0.064 Uiso 1 1 calc R . .
C9 C 0.49150(19) 1.03698(12) 0.74520(11) 0.0388(5) Uani 1 1 d . . .
C10 C 0.59797(18) 1.00680(13) 0.74734(11) 0.0431(5) Uani 1 1 d . . .
H10 H 0.6052 0.9728 0.7054 0.052 Uiso 1 1 calc R . .
C11 C 0.6171(2) 0.96317(16) 0.81705(13) 0.0575(7) Uani 1 1 d . . .
H11A H 0.6095 0.9950 0.8592 0.086 Uiso 1 1 calc R . .
H11B H 0.6859 0.9433 0.8163 0.086 Uiso 1 1 calc R . .
H11C H 0.5682 0.9234 0.8200 0.086 Uiso 1 1 calc R . .
C12 C 0.6783(2) 1.06585(17) 0.73936(15) 0.0635(8) Uani 1 1 d . . .
H12A H 0.6618 1.0964 0.6975 0.095 Uiso 1 1 calc R . .
H12B H 0.7446 1.0433 0.7322 0.095 Uiso 1 1 calc R . .
H12C H 0.6800 1.0957 0.7833 0.095 Uiso 1 1 calc R . .
C13 C 0.22998(17) 0.99701(13) 0.66330(12) 0.0423(5) Uani 1 1 d . . .
H13 H 0.2607 0.9707 0.6214 0.051 Uiso 1 1 calc R . .
C14 C 0.1512(2) 1.04957(16) 0.63273(16) 0.0588(7) Uani 1 1 d . . .
H14A H 0.1152 1.0729 0.6728 0.088 Uiso 1 1 calc R . .
H14B H 0.1028 1.0229 0.6024 0.088 Uiso 1 1 calc R . .
H14C H 0.1850 1.0866 0.6034 0.088 Uiso 1 1 calc R . .
C15 C 0.1788(2) 0.94012(16) 0.71197(17) 0.0602(7) Uani 1 1 d . . .
H15A H 0.2287 0.9037 0.7268 0.090 Uiso 1 1 calc R . .
H15B H 0.1239 0.9166 0.6850 0.090 Uiso 1 1 calc R . .
H15C H 0.1514 0.9639 0.7551 0.090 Uiso 1 1 calc R . .
C16 C 0.39136(14) 0.80682(10) 0.47173(10) 0.0268(4) Uani 1 1 d . . .
C17 C 0.45989(15) 0.76795(10) 0.42853(10) 0.0307(4) Uani 1 1 d . . .
C18 C 0.42382(18) 0.73710(12) 0.36422(11) 0.0396(5) Uani 1 1 d . . .
H18 H 0.4693 0.7111 0.3341 0.048 Uiso 1 1 calc R . .
C19 C 0.32408(19) 0.74339(13) 0.34332(12) 0.0449(5) Uani 1 1 d . . .
H19 H 0.3013 0.7223 0.2992 0.054 Uiso 1 1 calc R . .
C20 C 0.25724(18) 0.78072(12) 0.38707(12) 0.0416(5) Uani 1 1 d . . .
H20 H 0.1883 0.7844 0.3728 0.050 Uiso 1 1 calc R . .
C21 C 0.28876(15) 0.81289(10) 0.45152(11) 0.0322(4) Uani 1 1 d . . .
C22 C 0.21296(16) 0.85025(12) 0.50047(13) 0.0398(5) Uani 1 1 d . . .
H22 H 0.2512 0.8861 0.5307 0.048 Uiso 1 1 calc R . .
C23 C 0.1653(2) 0.79523(16) 0.55216(15) 0.0560(6) Uani 1 1 d . . .
H23A H 0.1291 0.7583 0.5240 0.084 Uiso 1 1 calc R . .
H23B H 0.1177 0.8201 0.5843 0.084 Uiso 1 1 calc R . .
H23C H 0.2184 0.7721 0.5813 0.084 Uiso 1 1 calc R . .
C24 C 0.13114(19) 0.89202(15) 0.45923(17) 0.0579(7) Uani 1 1 d . . .
H24A H 0.1629 0.9241 0.4236 0.087 Uiso 1 1 calc R . .
H24B H 0.0916 0.9210 0.4934 0.087 Uiso 1 1 calc R . .
H24C H 0.0864 0.8577 0.4342 0.087 Uiso 1 1 calc R . .
C25 C 0.56958(16) 0.75739(11) 0.45056(11) 0.0355(4) Uani 1 1 d . . .
H25 H 0.5854 0.7937 0.4893 0.043 Uiso 1 1 calc R . .
C26 C 0.64201(19) 0.77123(14) 0.38743(14) 0.0496(6) Uani 1 1 d . . .
H26A H 0.6352 0.7322 0.3517 0.074 Uiso 1 1 calc R . .
H26B H 0.7117 0.7726 0.4057 0.074 Uiso 1 1 calc R . .
H26C H 0.6254 0.8177 0.3646 0.074 Uiso 1 1 calc R . .
C27 C 0.58897(19) 0.68176(12) 0.48242(14) 0.0463(5) Uani 1 1 d . . .
H27A H 0.5464 0.6747 0.5252 0.069 Uiso 1 1 calc R . .
H27B H 0.6603 0.6774 0.4964 0.069 Uiso 1 1 calc R . .
H27C H 0.5725 0.6448 0.4460 0.069 Uiso 1 1 calc R . .
C28 C -0.0502(2) 0.63995(18) 0.62455(18) 0.0693(8) Uani 1 1 d . . .
H28A H -0.1251 0.6386 0.6245 0.083 Uiso 1 1 calc R A 3
H28B H -0.0276 0.6631 0.5790 0.083 Uiso 1 1 calc R A 3
C29 C -0.0129(2) 0.68191(17) 0.68788(17) 0.0654(7) Uani 1 1 d . A .
H29A H -0.0635 0.6826 0.7273 0.078 Uiso 1 1 calc R . .
H29B H 0.0036 0.7324 0.6741 0.078 Uiso 1 1 calc R . .
C30 C 0.0795(3) 0.6415(2) 0.7101(2) 0.0867(11) Uani 1 1 d . . .
H30A H 0.0913 0.6456 0.7630 0.104 Uiso 1 1 calc R A 3
H30B H 0.1398 0.6598 0.6843 0.104 Uiso 1 1 calc R A 3
C36 C -0.1100(3) 0.6671(2) 0.4156(2) 0.0988(14) Uani 1 1 d . . .
H36A H -0.1374 0.6929 0.4583 0.119 Uiso 1 1 calc R A 5
H36B H -0.1628 0.6346 0.3956 0.119 Uiso 1 1 calc R A 5
C37 C -0.0742(3) 0.7189(2) 0.3599(2) 0.0811(10) Uani 1 1 d . A .
H37A H -0.0461 0.7633 0.3826 0.097 Uiso 1 1 calc R . .
H37B H -0.1297 0.7327 0.3264 0.097 Uiso 1 1 calc R . .
C38 C 0.0064(2) 0.67698(19) 0.32117(16) 0.0660(8) Uani 1 1 d . . .
H38A H -0.0233 0.6455 0.2832 0.079 Uiso 1 1 calc R A 5
H38B H 0.0562 0.7100 0.2986 0.079 Uiso 1 1 calc R A 5
C40 C 0.1401(5) 1.1011(3) 0.3708(5) 0.161(3) Uani 1 1 d . . .
H40A H 0.1771 1.0566 0.3851 0.193 Uiso 1 1 calc R . .
H40B H 0.0672 1.0893 0.3672 0.193 Uiso 1 1 calc R . .
C41 C 0.1566(4) 1.1594(4) 0.4260(3) 0.144(3) Uani 1 1 d . . .
H41A H 0.0946 1.1883 0.4339 0.173 Uiso 1 1 calc R . .
H41B H 0.1806 1.1393 0.4728 0.173 Uiso 1 1 calc R . .
C42 C 0.2366(4) 1.2027(3) 0.3896(3) 0.130(2) Uani 1 1 d . . .
H42A H 0.2157 1.2542 0.3866 0.155 Uiso 1 1 calc R . .
H42B H 0.3004 1.2000 0.4178 0.155 Uiso 1 1 calc R . .
C43 C 0.2509(4) 1.1754(3) 0.3217(3) 0.1243(18) Uani 1 1 d . . .
H43A H 0.3174 1.1507 0.3200 0.149 Uiso 1 1 calc R . .
H43B H 0.2525 1.2159 0.2865 0.149 Uiso 1 1 calc R . .
O1A O -0.0111(3) 0.56864(19) 0.6295(2) 0.0656(11) Uani 0.728(7) 1 d P A 3
O3A O -0.0204(4) 0.6274(2) 0.4342(2) 0.0726(13) Uani 0.667(7) 1 d P A 5
C31A C 0.0565(3) 0.5633(2) 0.6887(2) 0.0583(12) Uani 0.728(7) 1 d P A 3
H31A H 0.1191 0.5377 0.6744 0.070 Uiso 0.728(7) 1 calc PR A 3
H31B H 0.0249 0.5368 0.7294 0.070 Uiso 0.728(7) 1 calc PR A 3
C32A C 0.2441(3) 0.5779(3) 0.5258(2) 0.0692(11) Uani 0.72 1 d PDU A 1
H32A H 0.2532 0.5670 0.5780 0.083 Uiso 0.72 1 calc PR A 1
H32B H 0.2011 0.6215 0.5210 0.083 Uiso 0.72 1 calc PR A 1
C33A C 0.3449(5) 0.5906(5) 0.4909(4) 0.091(2) Uani 0.72 1 d PDU A 1
H33A H 0.4007 0.5740 0.5229 0.109 Uiso 0.72 1 calc PR A 1
H33B H 0.3547 0.6426 0.4798 0.109 Uiso 0.72 1 calc PR A 1
C34A C 0.3407(5) 0.5458(3) 0.4216(4) 0.110(2) Uani 0.72 1 d PDU A 1
H34A H 0.3218 0.5766 0.3798 0.132 Uiso 0.72 1 calc PR A 1
H34B H 0.4073 0.5233 0.4119 0.132 Uiso 0.72 1 calc PR A 1
C35A C 0.2631(5) 0.4894(4) 0.4341(3) 0.0737(16) Uani 0.72 1 d PDU A 1
H35A H 0.2237 0.4801 0.3892 0.088 Uiso 0.72 1 calc PR A 1
H35B H 0.2948 0.4435 0.4502 0.088 Uiso 0.72 1 calc PR A 1
C39A C 0.0534(3) 0.6338(2) 0.3786(2) 0.0552(12) Uani 0.667(7) 1 d P A 5
H39A H 0.0725 0.5854 0.3601 0.066 Uiso 0.667(7) 1 calc PR A 5
H39B H 0.1149 0.6582 0.3974 0.066 Uiso 0.667(7) 1 calc PR A 5
O1B O 0.0287(6) 0.6050(6) 0.5970(5) 0.062(3) Uani 0.272(7) 1 d P A 4
O3B O -0.0746(7) 0.5982(5) 0.4086(5) 0.072(3) Uani 0.333(7) 1 d P A 6
C31B C 0.1140(8) 0.6090(7) 0.6419(7) 0.070(4) Uani 0.272(7) 1 d P A 4
H31C H 0.1669 0.6394 0.6194 0.084 Uiso 0.272(7) 1 calc PR A 4
H31D H 0.1422 0.5600 0.6507 0.084 Uiso 0.272(7) 1 calc PR A 4
C32B C 0.2208(8) 0.5938(5) 0.4420(8) 0.080(4) Uani 0.28 1 d PDU A 2
H32C H 0.1723 0.6295 0.4618 0.096 Uiso 0.28 1 calc PR A 2
H32D H 0.2345 0.6053 0.3905 0.096 Uiso 0.28 1 calc PR A 2
C33B C 0.3169(11) 0.5909(8) 0.4863(13) 0.079(5) Uani 0.28 1 d PDU A 2
H33C H 0.3021 0.5903 0.5388 0.094 Uiso 0.28 1 calc PR A 2
H33D H 0.3612 0.6328 0.4755 0.094 Uiso 0.28 1 calc PR A 2
C34B C 0.3655(6) 0.5202(5) 0.4623(4) 0.047(2) Uani 0.28 1 d PDU A 2
H34C H 0.3900 0.5217 0.4117 0.057 Uiso 0.28 1 calc PR A 2
H34D H 0.4199 0.5037 0.4954 0.057 Uiso 0.28 1 calc PR A 2
C35B C 0.2689(9) 0.4777(7) 0.4706(8) 0.057(3) Uani 0.28 1 d PDU A 2
H35C H 0.2698 0.4344 0.4389 0.068 Uiso 0.28 1 calc PR A 2
H35D H 0.2608 0.4616 0.5214 0.068 Uiso 0.28 1 calc PR A 2
C39B C -0.0229(8) 0.5952(6) 0.3424(5) 0.070(3) Uani 0.333(7) 1 d P A 6
H39C H -0.0665 0.5736 0.3044 0.084 Uiso 0.333(7) 1 calc PR A 6
H39D H 0.0389 0.5653 0.3474 0.084 Uiso 0.333(7) 1 calc PR A 6
O2B O 0.1872(7) 0.5252(6) 0.4500(6) 0.063(3) Uani 0.28 1 d P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 2.0389(15) . ?
Fe1 N7 2.0422(15) . ?
Fe1 P1 2.3560(5) . ?
Fe1 P2 2.3600(5) . ?
Fe1 P2 2.3669(5) 3_676 ?
Fe1 P1 2.3738(5) 3_676 ?
Fe1 Fe1 2.8713(5) 3_676 ?
K1 O2A 2.655(4) . ?
K1 O2A 2.655(4) 3_566 ?
K1 O3A 2.659(4) . ?
K1 O3A 2.659(4) 3_566 ?
K1 O1B 2.662(7) . ?
K1 O1B 2.662(7) 3_566 ?
K1 O3B 2.660(7) . ?
K1 O3B 2.660(7) 3_566 ?
K1 O2B 2.686(9) 3_566 ?
K1 O2B 2.686(9) . ?
K1 O1A 2.708(3) . ?
K1 O1A 2.708(3) 3_566 ?
P1 P2 2.0353(8) . ?
P1 Fe1 2.3738(5) 3_676 ?
C1 N7 1.322(2) . ?
C1 C2 1.389(3) . ?
P2 Fe1 2.3669(5) 3_676 ?
O2A C32A 1.405(6) . ?
O2A C35A 1.451(8) . ?
C2 C3 1.394(3) . ?
C3 N5 1.317(2) . ?
O4 C43 1.373(6) . ?
O4 C40 1.459(8) . ?
C4 C5 1.403(3) . ?
C4 C9 1.408(3) . ?
C4 N7 1.443(2) . ?
N5 C16 1.439(2) . ?
C5 C6 1.398(3) . ?
C5 C13 1.514(3) . ?
C6 C7 1.384(4) . ?
C7 C8 1.361(4) . ?
C8 C9 1.402(3) . ?
C9 C10 1.514(4) . ?
C10 C12 1.529(3) . ?
C10 C11 1.537(3) . ?
C13 C14 1.529(3) . ?
C13 C15 1.540(3) . ?
C16 C17 1.406(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.397(3) . ?
C17 C25 1.517(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.518(3) . ?
C22 C24 1.528(3) . ?
C22 C23 1.531(3) . ?
C25 C26 1.533(3) . ?
C25 C27 1.535(3) . ?
C28 O1B 1.330(8) . ?
C28 O1A 1.416(4) . ?
C28 C29 1.483(4) . ?
C29 C30 1.487(5) . ?
C30 C31B 1.468(11) . ?
C30 C31A 1.526(5) . ?
C36 O3B 1.362(9) . ?
C36 O3A 1.433(5) . ?
C36 C37 1.482(5) . ?
C37 C38 1.501(4) . ?
C38 C39A 1.461(5) . ?
C38 C39B 1.606(11) . ?
C40 C41 1.497(9) . ?
C41 C42 1.488(7) . ?
C42 C43 1.366(7) . ?
O1A C31A 1.410(5) . ?
O3A C39A 1.424(5) . ?
C32A C33A 1.501(7) . ?
C33A C34A 1.522(6) . ?
C34A C35A 1.480(6) . ?
O1B C31B 1.398(13) . ?
O3B C39B 1.402(11) . ?
C32B O2B 1.350(15) . ?
C32B C33B 1.508(8) . ?
C33B C34B 1.520(8) . ?
C34B C35B 1.507(8) . ?
C35B O2B 1.440(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N7 91.56(6) . . ?
N5 Fe1 P1 136.89(5) . . ?
N7 Fe1 P1 97.68(5) . . ?
N5 Fe1 P2 96.30(4) . . ?
N7 Fe1 P2 138.62(5) . . ?
P1 Fe1 P2 51.14(2) . . ?
N5 Fe1 P2 137.01(5) . 3_676 ?
N7 Fe1 P2 95.89(5) . 3_676 ?
P1 Fe1 P2 83.91(2) . 3_676 ?
P2 Fe1 P2 105.190(17) . 3_676 ?
N5 Fe1 P1 96.54(4) . 3_676 ?
N7 Fe1 P1 135.70(5) . 3_676 ?
P1 Fe1 P1 105.245(17) . 3_676 ?
P2 Fe1 P1 83.68(2) . 3_676 ?
P2 Fe1 P1 50.85(2) 3_676 3_676 ?
N5 Fe1 Fe1 133.88(4) . 3_676 ?
N7 Fe1 Fe1 134.53(4) . 3_676 ?
P1 Fe1 Fe1 52.904(14) . 3_676 ?
P2 Fe1 Fe1 52.704(14) . 3_676 ?
P2 Fe1 Fe1 52.486(14) 3_676 3_676 ?
P1 Fe1 Fe1 52.341(14) 3_676 3_676 ?
O2A K1 O2A 180.0 . 3_566 ?
O2A K1 O3A 87.25(16) . . ?
O2A K1 O3A 92.75(16) 3_566 . ?
O2A K1 O3A 92.75(16) . 3_566 ?
O2A K1 O3A 87.25(16) 3_566 3_566 ?
O3A K1 O3A 180.00(14) . 3_566 ?
O2A K1 O1B 79.2(2) . . ?
O2A K1 O1B 100.8(2) 3_566 . ?
O3A K1 O1B 71.2(3) . . ?
O3A K1 O1B 108.8(3) 3_566 . ?
O2A K1 O1B 100.8(2) . 3_566 ?
O2A K1 O1B 79.2(2) 3_566 3_566 ?
O3A K1 O1B 108.8(3) . 3_566 ?
O3A K1 O1B 71.2(3) 3_566 3_566 ?
O1B K1 O1B 180.0(3) . 3_566 ?
O2A K1 O3B 103.4(2) . . ?
O2A K1 O3B 76.6(2) 3_566 . ?
O3A K1 O3B 21.9(2) . . ?
O3A K1 O3B 158.1(2) 3_566 . ?
O1B K1 O3B 89.0(3) . . ?
O1B K1 O3B 91.0(3) 3_566 . ?
O2A K1 O3B 76.6(2) . 3_566 ?
O2A K1 O3B 103.4(2) 3_566 3_566 ?
O3A K1 O3B 158.1(2) . 3_566 ?
O3A K1 O3B 21.9(2) 3_566 3_566 ?
O1B K1 O3B 91.0(3) . 3_566 ?
O1B K1 O3B 89.0(3) 3_566 3_566 ?
O3B K1 O3B 180.000(1) . 3_566 ?
O2A K1 O2B 163.5(2) . 3_566 ?
O2A K1 O2B 16.5(2) 3_566 3_566 ?
O3A K1 O2B 102.6(2) . 3_566 ?
O3A K1 O2B 77.4(2) 3_566 3_566 ?
O1B K1 O2B 91.4(3) . 3_566 ?
O1B K1 O2B 88.6(3) 3_566 3_566 ?
O3B K1 O2B 89.8(3) . 3_566 ?
O3B K1 O2B 90.2(3) 3_566 3_566 ?
O2A K1 O2B 16.5(2) . . ?
O2A K1 O2B 163.5(2) 3_566 . ?
O3A K1 O2B 77.4(2) . . ?
O3A K1 O2B 102.6(2) 3_566 . ?
O1B K1 O2B 88.6(3) . . ?
O1B K1 O2B 91.4(3) 3_566 . ?
O3B K1 O2B 90.2(3) . . ?
O3B K1 O2B 89.8(3) 3_566 . ?
O2B K1 O2B 180.000(1) 3_566 . ?
O2A K1 O1A 93.23(13) . . ?
O2A K1 O1A 86.77(13) 3_566 . ?
O3A K1 O1A 89.03(13) . . ?
O3A K1 O1A 90.97(13) 3_566 . ?
O1B K1 O1A 22.4(2) . . ?
O1B K1 O1A 157.6(2) 3_566 . ?
O3B K1 O1A 102.7(2) . . ?
O3B K1 O1A 77.3(2) 3_566 . ?
O2B K1 O1A 74.0(3) 3_566 . ?
O2B K1 O1A 106.0(3) . . ?
O2A K1 O1A 86.77(13) . 3_566 ?
O2A K1 O1A 93.23(13) 3_566 3_566 ?
O3A K1 O1A 90.97(13) . 3_566 ?
O3A K1 O1A 89.03(13) 3_566 3_566 ?
O1B K1 O1A 157.6(2) . 3_566 ?
O1B K1 O1A 22.4(2) 3_566 3_566 ?
O3B K1 O1A 77.3(2) . 3_566 ?
O3B K1 O1A 102.7(2) 3_566 3_566 ?
O2B K1 O1A 106.0(3) 3_566 3_566 ?
O2B K1 O1A 74.0(3) . 3_566 ?
O1A K1 O1A 180.0 . 3_566 ?
P2 P1 Fe1 64.53(2) . . ?
P2 P1 Fe1 64.40(2) . 3_676 ?
Fe1 P1 Fe1 74.755(17) . 3_676 ?
N7 C1 C2 127.51(17) . . ?
P1 P2 Fe1 64.33(2) . . ?
P1 P2 Fe1 64.75(2) . 3_676 ?
Fe1 P2 Fe1 74.810(17) . 3_676 ?
C32A O2A C35A 111.7(4) . . ?
C32A O2A K1 119.4(3) . . ?
C35A O2A K1 125.8(3) . . ?
C1 C2 C3 124.59(18) . . ?
N5 C3 C2 127.02(18) . . ?
C43 O4 C40 102.2(5) . . ?
C5 C4 C9 121.06(19) . . ?
C5 C4 N7 118.93(18) . . ?
C9 C4 N7 119.96(19) . . ?
C3 N5 C16 114.44(15) . . ?
C3 N5 Fe1 121.23(12) . . ?
C16 N5 Fe1 124.30(11) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C13 120.6(2) . . ?
C4 C5 C13 121.10(19) . . ?
C7 C6 C5 121.2(3) . . ?
C1 N7 C4 113.87(15) . . ?
C1 N7 Fe1 120.71(13) . . ?
C4 N7 Fe1 125.36(11) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 C9 121.7(2) . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C10 119.3(2) . . ?
C4 C9 C10 122.69(19) . . ?
C9 C10 C12 112.4(2) . . ?
C9 C10 C11 111.3(2) . . ?
C12 C10 C11 110.0(2) . . ?
C5 C13 C14 113.9(2) . . ?
C5 C13 C15 109.8(2) . . ?
C14 C13 C15 110.3(2) . . ?
C17 C16 C21 120.85(17) . . ?
C17 C16 N5 120.55(17) . . ?
C21 C16 N5 118.58(16) . . ?
C18 C17 C16 118.09(19) . . ?
C18 C17 C25 119.78(18) . . ?
C16 C17 C25 122.12(17) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C20 119.5(2) . . ?
C19 C20 C21 121.4(2) . . ?
C20 C21 C16 118.41(19) . . ?
C20 C21 C22 120.43(19) . . ?
C16 C21 C22 121.09(18) . . ?
C21 C22 C24 113.6(2) . . ?
C21 C22 C23 110.18(19) . . ?
C24 C22 C23 110.6(2) . . ?
C17 C25 C26 112.04(18) . . ?
C17 C25 C27 112.14(18) . . ?
C26 C25 C27 109.79(18) . . ?
O1B C28 O1A 44.5(5) . . ?
O1B C28 C29 107.2(4) . . ?
O1A C28 C29 108.3(3) . . ?
C28 C29 C30 103.0(3) . . ?
C31B C30 C29 103.1(5) . . ?
C31B C30 C31A 56.9(6) . . ?
C29 C30 C31A 103.9(3) . . ?
O3B C36 O3A 42.4(4) . . ?
O3B C36 C37 115.2(4) . . ?
O3A C36 C37 103.3(3) . . ?
C36 C37 C38 103.1(3) . . ?
C39A C38 C37 103.7(3) . . ?
C39A C38 C39B 54.1(4) . . ?
C37 C38 C39B 101.3(4) . . ?
O4 C40 C41 108.2(4) . . ?
C42 C41 C40 100.5(5) . . ?
C43 C42 C41 108.5(5) . . ?
C42 C43 O4 113.0(5) . . ?
C31A O1A C28 110.2(3) . . ?
C31A O1A K1 127.8(2) . . ?
C28 O1A K1 113.5(2) . . ?
C39A O3A C36 110.7(3) . . ?
C39A O3A K1 109.5(2) . . ?
C36 O3A K1 130.0(3) . . ?
O1A C31A C30 105.0(3) . . ?
O2A C32A C33A 107.5(4) . . ?
C32A C33A C34A 104.3(5) . . ?
C35A C34A C33A 105.9(5) . . ?
O2A C35A C34A 105.0(5) . . ?
O3A C39A C38 106.1(3) . . ?
C28 O1B C31B 112.3(6) . . ?
C28 O1B K1 120.0(5) . . ?
C31B O1B K1 123.3(6) . . ?
C36 O3B C39B 106.7(6) . . ?
C36 O3B K1 134.6(6) . . ?
C39B O3B K1 110.1(5) . . ?
O1B C31B C30 106.1(8) . . ?
O2B C32B C33B 100.6(10) . . ?
C32B C33B C34B 103.2(9) . . ?
C35B C34B C33B 93.4(11) . . ?
O2B C35B C34B 106.9(9) . . ?
O3B C39B C38 107.2(8) . . ?
C32B O2B C35B 110.6(9) . . ?
C32B O2B K1 120.3(8) . . ?
C35B O2B K1 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.045
