# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1588191'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H74 Fe2 N4 P3'
_chemical_formula_weight         983.78

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   C2/c

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

_cell_length_a                   22.1222(7)
_cell_length_b                   15.3352(5)
_cell_length_c                   15.7519(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.864(3)
_cell_angle_gamma                90.00
_cell_volume                     5337.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7685
_cell_measurement_theta_min      3.4550
_cell_measurement_theta_max      73.5820

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_T_min  0.27522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_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            16368
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         67.50
_reflns_number_total             4826
_reflns_number_gt                4368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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)+(0.1076P)²+0.8912P] 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         4826
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.314731(15) 0.82886(2) 0.50495(2) 0.02504(16) Uani 1 1 d . . .
P1 P 0.20923(5) 0.81677(8) 0.49994(9) 0.0307(3) Uani 0.50 1 d P . .
N1 N 0.39481(10) 0.82637(13) 0.56438(14) 0.0294(5) Uani 1 1 d . . .
C1 C 0.42954(11) 0.89613(18) 0.57512(16) 0.0332(5) Uani 1 1 d . . .
H1 H 0.4659 0.8898 0.6093 0.040 Uiso 1 1 calc R . .
P2 P 0.23884(5) 0.77203(8) 0.41514(8) 0.0301(3) Uani 0.50 1 d P . .
N2 N 0.32735(9) 0.94245(13) 0.45296(13) 0.0296(4) Uani 1 1 d . . .
C2 C 0.41719(12) 0.97818(17) 0.54039(18) 0.0371(6) Uani 1 1 d . . .
H2 H 0.4423 1.0252 0.5594 0.045 Uiso 1 1 calc R . .
P3 P 0.22941(5) 0.78631(8) 0.55917(8) 0.0295(3) Uani 0.50 1 d P . .
C3 C 0.37098(12) 0.99635(17) 0.48019(17) 0.0341(5) Uani 1 1 d . . .
H3 H 0.3706 1.0531 0.4560 0.041 Uiso 1 1 calc R . .
C4 C 0.41956(10) 0.74450(17) 0.59356(17) 0.0318(5) Uani 1 1 d . . .
C5 C 0.45384(12) 0.6956(2) 0.53758(19) 0.0390(6) Uani 1 1 d . . .
C6 C 0.47601(13) 0.6148(2) 0.5660(2) 0.0484(7) Uani 1 1 d . . .
H6 H 0.5003 0.5811 0.5303 0.058 Uiso 1 1 calc R . .
C7 C 0.46307(15) 0.5835(2) 0.6450(2) 0.0509(8) Uani 1 1 d . . .
H7 H 0.4780 0.5280 0.6630 0.061 Uiso 1 1 calc R . .
C8 C 0.42869(14) 0.63206(19) 0.6983(2) 0.0447(7) Uani 1 1 d . . .
H8 H 0.4197 0.6092 0.7523 0.054 Uiso 1 1 calc R . .
C9 C 0.40697(11) 0.71393(17) 0.67423(18) 0.0354(6) Uani 1 1 d . . .
C10 C 0.37323(13) 0.7693(2) 0.73609(18) 0.0418(6) Uani 1 1 d . . .
H10 H 0.3495 0.8141 0.7024 0.050 Uiso 1 1 calc R . .
C11 C 0.3291(2) 0.7180(3) 0.7877(4) 0.0971(18) Uani 1 1 d . . .
H11A H 0.3016 0.6848 0.7492 0.146 Uiso 1 1 calc R . .
H11B H 0.3057 0.7583 0.8213 0.146 Uiso 1 1 calc R . .
H11C H 0.3517 0.6777 0.8258 0.146 Uiso 1 1 calc R . .
C12 C 0.4180(2) 0.8170(3) 0.7959(3) 0.0715(12) Uani 1 1 d . . .
H12A H 0.4427 0.7745 0.8286 0.107 Uiso 1 1 calc R . .
H12B H 0.3959 0.8535 0.8349 0.107 Uiso 1 1 calc R . .
H12C H 0.4443 0.8539 0.7628 0.107 Uiso 1 1 calc R . .
C13 C 0.46802(15) 0.7293(2) 0.4507(2) 0.0517(8) Uani 1 1 d . . .
H13 H 0.4402 0.7794 0.4377 0.062 Uiso 1 1 calc R . .
C14 C 0.5327(2) 0.7647(4) 0.4517(3) 0.0867(14) Uani 1 1 d . . .
H14A H 0.5374 0.8111 0.4942 0.130 Uiso 1 1 calc R . .
H14B H 0.5407 0.7882 0.3955 0.130 Uiso 1 1 calc R . .
H14C H 0.5613 0.7175 0.4659 0.130 Uiso 1 1 calc R . .
C15 C 0.4562(3) 0.6617(3) 0.3814(3) 0.0895(16) Uani 1 1 d . . .
H15A H 0.4841 0.6126 0.3907 0.134 Uiso 1 1 calc R . .
H15B H 0.4625 0.6881 0.3259 0.134 Uiso 1 1 calc R . .
H15C H 0.4144 0.6408 0.3829 0.134 Uiso 1 1 calc R . .
C16 C 0.29099(12) 0.97220(16) 0.37981(16) 0.0334(5) Uani 1 1 d . . .
C17 C 0.24009(13) 1.02415(16) 0.39052(17) 0.0358(6) Uani 1 1 d . . .
C18 C 0.20918(16) 1.0555(2) 0.3178(2) 0.0507(8) Uani 1 1 d . . .
H18 H 0.1749 1.0921 0.3235 0.061 Uiso 1 1 calc R . .
C19 C 0.22704(18) 1.0349(2) 0.2373(2) 0.0584(9) Uani 1 1 d . . .
H19 H 0.2058 1.0582 0.1885 0.070 Uiso 1 1 calc R . .
C20 C 0.27603(16) 0.9800(2) 0.22835(19) 0.0511(8) Uani 1 1 d . . .
H20 H 0.2877 0.9652 0.1730 0.061 Uiso 1 1 calc R . .
C21 C 0.30841(13) 0.94609(19) 0.29864(18) 0.0396(6) Uani 1 1 d . . .
C22 C 0.35998(14) 0.8826(2) 0.28849(19) 0.0489(7) Uani 1 1 d . . .
H22 H 0.3635 0.8471 0.3417 0.059 Uiso 1 1 calc R . .
C24 C 0.3491(2) 0.8190(3) 0.2152(3) 0.0697(11) Uani 1 1 d . . .
H24A H 0.3107 0.7884 0.2217 0.105 Uiso 1 1 calc R . .
H24B H 0.3823 0.7765 0.2155 0.105 Uiso 1 1 calc R . .
H24C H 0.3474 0.8510 0.1613 0.105 Uiso 1 1 calc R . .
C25 C 0.22042(13) 1.04875(18) 0.47835(18) 0.0389(6) Uani 1 1 d . . .
H25 H 0.2430 1.0107 0.5206 0.047 Uiso 1 1 calc R . .
C26 C 0.15304(17) 1.0344(3) 0.4886(3) 0.0679(10) Uani 1 1 d . . .
H26A H 0.1297 1.0718 0.4486 0.102 Uiso 1 1 calc R . .
H26B H 0.1431 1.0490 0.5469 0.102 Uiso 1 1 calc R . .
H26C H 0.1430 0.9732 0.4770 0.102 Uiso 1 1 calc R . .
C27 C 0.23759(19) 1.1431(2) 0.4985(2) 0.0609(9) Uani 1 1 d . . .
H27A H 0.2815 1.1503 0.4955 0.091 Uiso 1 1 calc R . .
H27B H 0.2256 1.1578 0.5559 0.091 Uiso 1 1 calc R . .
H27C H 0.2168 1.1819 0.4572 0.091 Uiso 1 1 calc R . .
C23 C 0.42039(18) 0.9285(3) 0.2805(3) 0.0778(13) Uani 1 1 d . . .
H23A H 0.4182 0.9664 0.2303 0.117 Uiso 1 1 calc R . .
H23B H 0.4523 0.8850 0.2746 0.117 Uiso 1 1 calc R . .
H23C H 0.4295 0.9638 0.3314 0.117 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 N2 1.951(2) . ?
Fe1 N1 1.962(2) . ?
Fe1 P3 2.2089(12) . ?
Fe1 P3 2.2348(12) 7_566 ?
Fe1 P1 2.2956(13) 7_566 ?
Fe1 P2 2.3112(13) . ?
Fe1 P1 2.3386(12) . ?
Fe1 P2 2.3520(12) 7_566 ?
P1 P3 1.1164(19) . ?
P1 P2 1.6648(18) . ?
P1 P2 2.1931(18) 7_566 ?
P1 Fe1 2.2956(13) 7_566 ?
P1 P3 2.3097(17) 7_566 ?
N1 C1 1.323(3) . ?
N1 C4 1.436(3) . ?
C1 C2 1.394(4) . ?
P2 P3 1.1954(19) 7_566 ?
P2 P1 2.1931(18) 7_566 ?
P2 P3 2.2993(17) . ?
P2 Fe1 2.3520(12) 7_566 ?
N2 C3 1.326(3) . ?
N2 C16 1.446(3) . ?
C2 C3 1.387(4) . ?
P3 P2 1.1954(19) 7_566 ?
P3 Fe1 2.2348(12) 7_566 ?
P3 P1 2.3097(17) 7_566 ?
P3 P3 2.391(2) 7_566 ?
C4 C9 1.395(4) . ?
C4 C5 1.408(4) . ?
C5 C6 1.397(4) . ?
C5 C13 1.510(4) . ?
C6 C7 1.378(5) . ?
C7 C8 1.379(5) . ?
C8 C9 1.390(4) . ?
C9 C10 1.517(4) . ?
C10 C12 1.520(5) . ?
C10 C11 1.520(5) . ?
C13 C15 1.519(5) . ?
C13 C14 1.529(5) . ?
C16 C17 1.396(4) . ?
C16 C21 1.412(4) . ?
C17 C18 1.390(4) . ?
C17 C25 1.518(4) . ?
C18 C19 1.384(5) . ?
C19 C20 1.385(5) . ?
C20 C21 1.389(4) . ?
C21 C22 1.514(4) . ?
C22 C24 1.522(5) . ?
C22 C23 1.521(5) . ?
C25 C26 1.523(5) . ?
C25 C27 1.526(4) . ?

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
N2 Fe1 N1 94.18(9) . . ?
N2 Fe1 P3 124.68(7) . . ?
N1 Fe1 P3 125.33(7) . . ?
N2 Fe1 P3 125.76(7) . 7_566 ?
N1 Fe1 P3 124.33(7) . 7_566 ?
P3 Fe1 P3 65.09(5) . 7_566 ?
N2 Fe1 P1 153.15(7) . 7_566 ?
N1 Fe1 P1 101.45(7) . 7_566 ?
P3 Fe1 P1 61.66(4) . 7_566 ?
P3 Fe1 P1 28.49(5) 7_566 7_566 ?
N2 Fe1 P2 101.22(7) . . ?
N1 Fe1 P2 153.58(7) . . ?
P3 Fe1 P2 61.10(4) . . ?
P3 Fe1 P2 30.43(5) 7_566 . ?
P1 Fe1 P2 56.85(5) 7_566 . ?
N2 Fe1 P1 102.71(7) . . ?
N1 Fe1 P1 152.90(7) . . ?
P3 Fe1 P1 28.24(5) . . ?
P3 Fe1 P1 60.62(4) 7_566 . ?
P1 Fe1 P1 72.14(5) 7_566 . ?
P2 Fe1 P1 41.96(5) . . ?
N2 Fe1 P2 153.96(7) . 7_566 ?
N1 Fe1 P2 101.48(7) . 7_566 ?
P3 Fe1 P2 30.18(5) . 7_566 ?
P3 Fe1 P2 60.10(4) 7_566 7_566 ?
P1 Fe1 P2 41.96(5) 7_566 7_566 ?
P2 Fe1 P2 73.12(5) . 7_566 ?
P1 Fe1 P2 55.75(4) . 7_566 ?
P3 P1 P2 109.96(12) . . ?
P3 P1 P2 19.11(8) . 7_566 ?
P2 P1 P2 91.06(8) . 7_566 ?
P3 P1 Fe1 72.73(9) . 7_566 ?
P2 P1 Fe1 70.83(6) . 7_566 ?
P2 P1 Fe1 61.93(5) 7_566 7_566 ?
P3 P1 P3 80.34(10) . 7_566 ?
P2 P1 P3 29.74(6) . 7_566 ?
P2 P1 P3 61.35(6) 7_566 7_566 ?
Fe1 P1 P3 57.32(4) 7_566 7_566 ?
P3 P1 Fe1 69.41(8) . . ?
P2 P1 Fe1 68.14(6) . . ?
P2 P1 Fe1 62.44(4) 7_566 . ?
Fe1 P1 Fe1 107.86(5) 7_566 . ?
P3 P1 Fe1 57.47(4) 7_566 . ?
C1 N1 C4 117.2(2) . . ?
C1 N1 Fe1 123.36(17) . . ?
C4 N1 Fe1 119.36(15) . . ?
N1 C1 C2 125.4(2) . . ?
P3 P2 P1 106.55(11) 7_566 . ?
P3 P2 P1 17.80(7) 7_566 7_566 ?
P1 P2 P1 88.94(8) . 7_566 ?
P3 P2 P3 79.51(9) 7_566 . ?
P1 P2 P3 27.15(6) . . ?
P1 P2 P3 61.83(6) 7_566 . ?
P3 P2 Fe1 71.25(8) 7_566 . ?
P1 P2 Fe1 69.90(6) . . ?
P1 P2 Fe1 61.22(5) 7_566 . ?
P3 P2 Fe1 57.25(4) . . ?
P3 P2 Fe1 68.27(7) 7_566 7_566 ?
P1 P2 Fe1 67.21(6) . 7_566 ?
P1 P2 Fe1 61.81(5) 7_566 7_566 ?
P3 P2 Fe1 57.42(4) . 7_566 ?
Fe1 P2 Fe1 106.88(5) . 7_566 ?
C3 N2 C16 115.4(2) . . ?
C3 N2 Fe1 122.55(18) . . ?
C16 N2 Fe1 122.05(16) . . ?
C3 C2 C1 125.0(2) . . ?
P1 P3 P2 143.09(14) . 7_566 ?
P1 P3 Fe1 82.35(9) . . ?
P2 P3 Fe1 81.55(8) 7_566 . ?
P1 P3 Fe1 78.78(9) . 7_566 ?
P2 P3 Fe1 78.32(8) 7_566 7_566 ?
Fe1 P3 Fe1 114.91(5) . 7_566 ?
P1 P3 P2 42.89(9) . . ?
P2 P3 P2 100.49(9) 7_566 . ?
Fe1 P3 P2 61.65(4) . . ?
Fe1 P3 P2 62.48(4) 7_566 . ?
P1 P3 P1 99.66(10) . 7_566 ?
P2 P3 P1 43.71(8) 7_566 7_566 ?
Fe1 P3 P1 61.02(4) . 7_566 ?
Fe1 P3 P1 61.92(4) 7_566 7_566 ?
P2 P3 P1 56.83(5) . 7_566 ?
P1 P3 P3 72.25(10) . 7_566 ?
P2 P3 P3 71.03(9) 7_566 7_566 ?
Fe1 P3 P3 57.98(5) . 7_566 ?
Fe1 P3 P3 56.93(5) 7_566 7_566 ?
P2 P3 P3 29.45(5) . 7_566 ?
P1 P3 P3 27.41(5) 7_566 7_566 ?
N2 C3 C2 126.6(2) . . ?
C9 C4 C5 122.0(2) . . ?
C9 C4 N1 119.7(2) . . ?
C5 C4 N1 118.3(2) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C13 120.5(3) . . ?
C4 C5 C13 121.9(3) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 120.5(3) . . ?
C7 C8 C9 121.0(3) . . ?
C8 C9 C4 118.0(3) . . ?
C8 C9 C10 120.3(3) . . ?
C4 C9 C10 121.6(2) . . ?
C9 C10 C12 110.0(3) . . ?
C9 C10 C11 113.7(3) . . ?
C12 C10 C11 109.5(4) . . ?
C5 C13 C15 112.5(3) . . ?
C5 C13 C14 110.5(3) . . ?
C15 C13 C14 112.1(4) . . ?
C17 C16 C21 122.0(3) . . ?
C17 C16 N2 120.2(2) . . ?
C21 C16 N2 117.8(2) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C25 120.9(3) . . ?
C16 C17 C25 121.4(2) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 119.6(3) . . ?
C19 C20 C21 121.4(3) . . ?
C20 C21 C16 117.6(3) . . ?
C20 C21 C22 121.2(3) . . ?
C16 C21 C22 121.3(3) . . ?
C21 C22 C24 113.7(3) . . ?
C21 C22 C23 112.4(3) . . ?
C24 C22 C23 109.9(3) . . ?
C17 C25 C26 112.8(3) . . ?
C17 C25 C27 110.2(2) . . ?
C26 C25 C27 110.5(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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 1588192'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C54 H74 Fe2 N4 P3), 2(C24 H48 K O6), 2(C4 O)'
_chemical_formula_sum            'C164 H244 Fe4 K2 N8 O14 P6'
_chemical_formula_weight         3039.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.0839(4)
_cell_length_b                   18.8962(3)
_cell_length_c                   13.6307(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.729(2)
_cell_angle_gamma                90
_cell_volume                     4196.05(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4604
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3180
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8670
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.370
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3777
_reflns_number_total             4248
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1464P)²+8.9840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00N-C0AA \\sim C0AA-C1AA \\sim C1AA-C5
 with sigma of 0.02
 C00Q-O00K \\sim C00Q-O1
 with sigma of 0.02
3. Others
 Fixed Sof: P003(0.25) P004(0.5) O00K(0.3) C00N(0.5) H00A(0.5) H00B(0.5)
 O00P(0.5) K3(0.25) C1AA(0.5) H1AA(0.5) H1AB(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) O2(0.25) O1(0.2)
4.a Ternary CH refined with riding coordinates:
 C00D(H00L), C00E(H00M)
4.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00Q(H00E,H00F), C00R(H00G,H00H), C1AA(H1AA,
 H1AB), C0AA(H0AA,H0AB), C5(H5A,H5B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00I), C00B(H00J), C00C(H00K), C00F(H00N)
4.d Idealised Me refined as rotating group:
 C00G(H00O,H00P,H00Q), C00H(H00R,H00S,H00T), C00I(H00U,H00V,H00W), C00J(H00X,
 H00Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.51201(4) 0.5000 0.14212(5) 0.0286(2) Uani 1 2 d S T P . .
P003 P 0.42806(14) 0.5000 -0.03217(19) 0.0338(5) Uani 0.5 2 d S T P . .
P004 P 0.44676(10) 0.55841(9) -0.02351(13) 0.0349(4) Uani 0.5 1 d . . . . .
N005 N 0.51935(17) 0.57542(14) 0.2459(2) 0.0334(6) Uani 1 1 d . . . . .
C006 C 0.4930(2) 0.64644(17) 0.2087(3) 0.0356(7) Uani 1 1 d . . . . .
C007 C 0.5491(2) 0.69706(19) 0.2082(3) 0.0425(8) Uani 1 1 d . . . . .
C008 C 0.5431(2) 0.56492(19) 0.3516(3) 0.0405(8) Uani 1 1 d . . . . .
H008 H 0.5496 0.6048 0.3945 0.049 Uiso 1 1 calc R . . . .
C009 C 0.4095(2) 0.6634(2) 0.1717(3) 0.0453(8) Uani 1 1 d . . . . .
C00A C 0.5590(4) 0.5000 0.4038(4) 0.0459(12) Uani 1 2 d S T P . .
H00I H 0.5821 0.5000 0.4795 0.055 Uiso 1 2 calc RS T P . .
C00B C 0.3839(3) 0.7321(2) 0.1372(4) 0.0564(10) Uani 1 1 d . . . . .
H00J H 0.3289 0.7440 0.1134 0.068 Uiso 1 1 calc R . . . .
C00C C 0.5210(3) 0.7653(2) 0.1730(4) 0.0565(11) Uani 1 1 d . . . . .
H00K H 0.5579 0.7997 0.1730 0.068 Uiso 1 1 calc R . . . .
C00D C 0.6398(3) 0.6792(2) 0.2472(4) 0.0544(10) Uani 1 1 d . . . . .
H00L H 0.6453 0.6276 0.2495 0.065 Uiso 1 1 calc R . . . .
C00E C 0.3477(3) 0.6081(2) 0.1679(5) 0.0600(12) Uani 1 1 d . . . . .
H00M H 0.3704 0.5617 0.1639 0.072 Uiso 1 1 calc R . . . .
C00F C 0.4391(3) 0.7828(2) 0.1379(4) 0.0610(11) Uani 1 1 d . . . . .
H00N H 0.4212 0.8287 0.1148 0.073 Uiso 1 1 calc R . . . .
C00G C 0.2654(3) 0.6145(4) 0.0695(6) 0.0867(18) Uani 1 1 d . . . . .
H00O H 0.2394 0.6578 0.0739 0.130 Uiso 1 1 calc GR . . . .
H00P H 0.2313 0.5752 0.0679 0.130 Uiso 1 1 calc GR . . . .
H00Q H 0.2735 0.6145 0.0044 0.130 Uiso 1 1 calc GR . . . .
C00H C 0.3350(4) 0.6089(4) 0.2719(6) 0.0886(19) Uani 1 1 d . . . . .
H00R H 0.3850 0.5951 0.3327 0.133 Uiso 1 1 calc GR . . . .
H00S H 0.2920 0.5765 0.2644 0.133 Uiso 1 1 calc GR . . . .
H00T H 0.3201 0.6558 0.2839 0.133 Uiso 1 1 calc GR . . . .
C00I C 0.6906(4) 0.7075(4) 0.3618(5) 0.0911(19) Uani 1 1 d . . . . .
H00U H 0.6847 0.7580 0.3620 0.137 Uiso 1 1 calc GR . . . .
H00V H 0.7473 0.6958 0.3845 0.137 Uiso 1 1 calc GR . . . .
H00W H 0.6718 0.6866 0.4111 0.137 Uiso 1 1 calc GR . . . .
C00J C 0.6736(4) 0.7075(4) 0.1716(7) 0.100(2) Uani 1 1 d . . . . .
H00X H 0.6402 0.6912 0.0989 0.150 Uiso 1 1 calc GR . . . .
H00Y H 0.7288 0.6910 0.1948 0.150 Uiso 1 1 calc GR . . . .
H H 0.6731 0.7583 0.1729 0.150 Uiso 1 1 calc GR . . . .
O00K O 0.5905(9) 1.0000 0.4129(13) 0.125(4) Uiso 0.6 2 d DS T P A .
O00L O 0.5000 0.8628(10) 0.5000 0.223(6) Uiso 1 2 d S T P . .
C00N C 0.2885(8) 1.0153(9) 0.2810(10) 0.098(4) Uiso 0.5 1 d D . . A -1
H00A H 0.2345 0.9943 0.2570 0.117 Uiso 0.5 1 calc R . . A -1
H00B H 0.2950 1.0522 0.3337 0.117 Uiso 0.5 1 calc R . . A -1
C00O C 0.4581(10) 0.7540(11) 0.4695(17) 0.248(9) Uiso 1 1 d . . . . .
H00C H 0.4286 0.7578 0.5141 0.297 Uiso 1 1 calc R . . . .
H00D H 0.4391 0.7129 0.4223 0.297 Uiso 1 1 calc R . . . .
O00P O 0.3544(9) 0.9604(7) 0.3286(11) 0.132(4) Uiso 0.5 1 d . . . A -1
C00Q C 0.6363(11) 0.9391(9) 0.3856(13) 0.211(7) Uiso 1 1 d D . . . .
H00E H 0.6305 0.8947 0.4174 0.253 Uiso 1 1 calc R . . . .
H00F H 0.6162 0.9332 0.3076 0.253 Uiso 1 1 calc R . . . .
C00R C 0.7201(9) 0.9634(6) 0.4348(12) 0.186(5) Uiso 1 1 d . . . . .
H00G H 0.7480 0.9459 0.5088 0.223 Uiso 1 1 calc R . . . .
H00H H 0.7488 0.9459 0.3939 0.223 Uiso 1 1 calc R . . . .
K3 K 0.5116(2) 1.0000 0.4801(3) 0.0698(8) Uani 0.5 2 d S T P . .
C1AA C 0.3741(10) 1.0114(12) 0.1928(15) 0.141(6) Uiso 0.5 1 d D . . A -1
H1AA H 0.4219 1.0407 0.2324 0.170 Uiso 0.5 1 calc R . . A -1
H1AB H 0.3683 1.0032 0.1196 0.170 Uiso 0.5 1 calc R . . A -1
C0AA C 0.2996(12) 1.0424(10) 0.1922(15) 0.121(5) Uiso 0.5 1 d D . . A -1
H0AA H 0.3048 1.0935 0.1978 0.145 Uiso 0.5 1 calc R . . A -1
H0AB H 0.2526 1.0308 0.1246 0.145 Uiso 0.5 1 calc R . . A -1
C5 C 0.3775(15) 0.9446(11) 0.2505(18) 0.140(7) Uiso 0.5 1 d D . . A -1
H5A H 0.3407 0.9099 0.2008 0.168 Uiso 0.5 1 calc R . . A -1
H5B H 0.4328 0.9256 0.2819 0.168 Uiso 0.5 1 calc R . . A -1
C4 C 0.4537(14) 0.8210(12) 0.4072(19) 0.281(10) Uiso 1 1 d . . . . .
H4A H 0.4799 0.8163 0.3587 0.337 Uiso 1 1 calc R . . A .
H4B H 0.3979 0.8381 0.3672 0.337 Uiso 1 1 calc R . . . .
C1 C 0.5353(6) 0.9498(5) 0.0471(8) 0.130(3) Uiso 1 1 d . . . . .
O2 O 0.5941(11) 1.0000 0.0754(15) 0.120(5) Uiso 0.5 2 d S T P . .
O1 O 0.5883(12) 1.0000 0.3380(16) 0.111(6) Uiso 0.4 2 d DS T P A .


_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
Fe01 P003 2.195(2) . ?
Fe01 P003 2.198(2) 5_665 ?
Fe01 P004 2.3312(16) 2_655 ?
Fe01 P004 2.3227(17) 6_565 ?
Fe01 P004 2.3227(17) . ?
Fe01 P004 2.3312(16) 5_665 ?
Fe01 N005 1.971(3) 6_565 ?
Fe01 N005 1.971(3) . ?
P003 Fe01 2.198(2) 5_665 ?
P003 P003 2.358(4) 5_665 ?
P003 P004 1.1454(19) . ?
P003 P004 2.330(3) 2_655 ?
P003 P004 1.1454(19) 6_565 ?
P003 P004 2.330(3) 5_665 ?
P004 Fe01 2.3313(16) 5_665 ?
P004 P003 2.330(3) 5_665 ?
P004 P004 1.746(3) 2_655 ?
P004 P004 2.208(3) 6_565 ?
N005 C006 1.441(4) . ?
N005 C008 1.327(4) . ?
C006 C007 1.397(5) . ?
C006 C009 1.404(5) . ?
C007 C00C 1.393(6) . ?
C007 C00D 1.527(6) . ?
C008 H008 0.9300 . ?
C008 C00A 1.385(4) . ?
C009 C00B 1.389(6) . ?
C009 C00E 1.516(6) . ?
C00A C008 1.384(4) 6_565 ?
C00A H00I 0.9300 . ?
C00B H00J 0.9300 . ?
C00B C00F 1.381(7) . ?
C00C H00K 0.9300 . ?
C00C C00F 1.386(7) . ?
C00D H00L 0.9800 . ?
C00D C00I 1.524(7) . ?
C00D C00J 1.505(7) . ?
C00E H00M 0.9800 . ?
C00E C00G 1.515(8) . ?
C00E C00H 1.531(8) . ?
C00F H00N 0.9300 . ?
C00G H00O 0.9600 . ?
C00G H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00H H00R 0.9600 . ?
C00H H00S 0.9600 . ?
C00H H00T 0.9600 . ?
C00I H00U 0.9600 . ?
C00I H00V 0.9600 . ?
C00I H00W 0.9600 . ?
C00J H00X 0.9600 . ?
C00J H00Y 0.9600 . ?
C00J H 0.9600 . ?
O00K C00Q 1.554(17) 6_575 ?
O00K C00Q 1.554(17) . ?
O00K K3 2.003(15) 6_575 ?
O00K K3 2.806(15) 5_676 ?
O00K K3 2.003(15) . ?
O00K O1 1.00(2) . ?
O00L K3 2.625(18) . ?
O00L K3 2.625(18) 5_676 ?
O00L K3 2.625(18) 6_575 ?
O00L C4 1.42(2) . ?
O00L C4 1.42(2) 2_656 ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N O00P 1.498(18) . ?
C00N C0AA 1.407(15) . ?
C00O C00O 1.38(3) 2_656 ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00O C4 1.51(2) . ?
O00P K3 2.795(14) . ?
O00P C5 1.34(2) . ?
C00Q H00E 0.9700 . ?
C00Q H00F 0.9700 . ?
C00Q C00R 1.441(18) . ?
C00Q K3 3.254(17) 6_575 ?
C00R C00R 1.38(2) 6_575 ?
C00R H00G 0.9700 . ?
C00R H00H 0.9700 . ?
K3 O00K 2.806(15) 5_676 ?
K3 O00L 2.625(18) 5_676 ?
K3 K3 0.000(8) 6_575 ?
K3 K3 0.817(6) 5_676 ?
K3 O1 2.83(2) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C0AA 1.464(15) . ?
C1AA C5 1.474(18) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 C1 1.90(2) 6_575 ?
C1 C1 1.363(19) 2_655 ?
C1 O2 1.350(14) . ?
O2 C1 1.350(14) 6_575 ?
O1 K3 2.83(2) 6_575 ?

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
P003 Fe01 P003 64.92(10) . 5_665 ?
P003 Fe01 P004 61.97(7) 5_665 6_565 ?
P003 Fe01 P004 61.87(7) . 2_655 ?
P003 Fe01 P004 29.20(5) . . ?
P003 Fe01 P004 29.11(5) 5_665 5_665 ?
P003 Fe01 P004 61.97(7) 5_665 . ?
P003 Fe01 P004 29.11(5) 5_665 2_655 ?
P003 Fe01 P004 29.20(5) . 6_565 ?
P003 Fe01 P004 61.87(7) . 5_665 ?
P004 Fe01 P004 44.06(8) 6_565 5_665 ?
P004 Fe01 P004 74.42(7) . 5_665 ?
P004 Fe01 P004 44.06(8) . 2_655 ?
P004 Fe01 P004 56.52(9) 5_665 2_655 ?
P004 Fe01 P004 56.75(9) . 6_565 ?
P004 Fe01 P004 74.42(7) 6_565 2_655 ?
N005 Fe01 P003 125.18(9) 6_565 . ?
N005 Fe01 P003 126.13(9) 6_565 5_665 ?
N005 Fe01 P003 126.13(9) . 5_665 ?
N005 Fe01 P003 125.18(9) . . ?
N005 Fe01 P004 102.30(9) 6_565 5_665 ?
N005 Fe01 P004 152.69(10) . 6_565 ?
N005 Fe01 P004 101.62(9) . . ?
N005 Fe01 P004 153.85(10) . 5_665 ?
N005 Fe01 P004 152.69(10) 6_565 . ?
N005 Fe01 P004 102.30(9) . 2_655 ?
N005 Fe01 P004 101.62(9) 6_565 6_565 ?
N005 Fe01 P004 153.85(10) 6_565 2_655 ?
N005 Fe01 N005 92.60(16) 6_565 . ?
Fe01 P003 Fe01 115.08(10) . 5_665 ?
Fe01 P003 P003 57.48(9) 5_665 5_665 ?
Fe01 P003 P003 57.60(10) . 5_665 ?
Fe01 P003 P004 61.94(7) . 2_655 ?
Fe01 P003 P004 61.65(7) 5_665 2_655 ?
Fe01 P003 P004 61.65(7) 5_665 5_665 ?
Fe01 P003 P004 61.94(7) . 5_665 ?
P004 P003 Fe01 81.60(14) . . ?
P004 P003 Fe01 81.91(14) 6_565 5_665 ?
P004 P003 Fe01 81.60(14) 6_565 . ?
P004 P003 Fe01 81.91(14) . 5_665 ?
P004 P003 P003 28.28(5) 2_655 5_665 ?
P004 P003 P003 28.28(5) 5_665 5_665 ?
P004 P003 P003 74.50(14) 6_565 5_665 ?
P004 P003 P003 74.51(14) . 5_665 ?
P004 P003 P004 46.23(13) . 2_655 ?
P004 P003 P004 102.79(16) 6_565 2_655 ?
P004 P003 P004 56.56(10) 2_655 5_665 ?
P004 P003 P004 102.79(16) . 5_665 ?
P004 P003 P004 46.23(13) 6_565 5_665 ?
P004 P003 P004 149.0(3) . 6_565 ?
Fe01 P004 Fe01 105.58(7) . 5_665 ?
Fe01 P004 P003 56.38(7) . 5_665 ?
P003 P004 Fe01 69.20(14) . . ?
P003 P004 Fe01 56.19(7) 5_665 5_665 ?
P003 P004 Fe01 68.98(14) . 5_665 ?
P003 P004 P003 77.21(16) . 5_665 ?
P003 P004 P004 15.50(14) . 6_565 ?
P003 P004 P004 105.49(14) . 2_655 ?
P004 P004 Fe01 61.63(4) 6_565 . ?
P004 P004 Fe01 68.23(9) 2_655 . ?
P004 P004 Fe01 67.71(8) 2_655 5_665 ?
P004 P004 Fe01 61.74(4) 6_565 5_665 ?
P004 P004 P003 28.28(5) 2_655 5_665 ?
P004 P004 P003 61.72(5) 6_565 5_665 ?
P004 P004 P004 89.999(1) 2_655 6_565 ?
C006 N005 Fe01 120.8(2) . . ?
C008 N005 Fe01 124.1(2) . . ?
C008 N005 C006 115.0(3) . . ?
C007 C006 N005 120.6(3) . . ?
C007 C006 C009 120.8(3) . . ?
C009 C006 N005 118.6(3) . . ?
C006 C007 C00D 121.4(3) . . ?
C00C C007 C006 118.6(4) . . ?
C00C C007 C00D 120.0(4) . . ?
N005 C008 H008 117.0 . . ?
N005 C008 C00A 126.0(3) . . ?
C00A C008 H008 117.0 . . ?
C006 C009 C00E 121.1(3) . . ?
C00B C009 C006 118.9(4) . . ?
C00B C009 C00E 120.0(4) . . ?
C008 C00A C008 124.8(5) 6_565 . ?
C008 C00A H00I 117.6 . . ?
C008 C00A H00I 117.6 6_565 . ?
C009 C00B H00J 119.6 . . ?
C00F C00B C009 120.8(4) . . ?
C00F C00B H00J 119.6 . . ?
C007 C00C H00K 119.5 . . ?
C00F C00C C007 121.0(4) . . ?
C00F C00C H00K 119.5 . . ?
C007 C00D H00L 108.0 . . ?
C00I C00D C007 111.0(4) . . ?
C00I C00D H00L 108.0 . . ?
C00J C00D C007 112.1(4) . . ?
C00J C00D H00L 108.0 . . ?
C00J C00D C00I 109.5(5) . . ?
C009 C00E H00M 107.3 . . ?
C009 C00E C00H 111.5(4) . . ?
C00G C00E C009 113.6(4) . . ?
C00G C00E H00M 107.3 . . ?
C00G C00E C00H 109.6(5) . . ?
C00H C00E H00M 107.3 . . ?
C00B C00F C00C 119.9(4) . . ?
C00B C00F H00N 120.1 . . ?
C00C C00F H00N 120.1 . . ?
C00E C00G H00O 109.5 . . ?
C00E C00G H00P 109.5 . . ?
C00E C00G H00Q 109.5 . . ?
H00O C00G H00P 109.5 . . ?
H00O C00G H00Q 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
C00E C00H H00R 109.5 . . ?
C00E C00H H00S 109.5 . . ?
C00E C00H H00T 109.5 . . ?
H00R C00H H00S 109.5 . . ?
H00R C00H H00T 109.5 . . ?
H00S C00H H00T 109.5 . . ?
C00D C00I H00U 109.5 . . ?
C00D C00I H00V 109.5 . . ?
C00D C00I H00W 109.5 . . ?
H00U C00I H00V 109.5 . . ?
H00U C00I H00W 109.5 . . ?
H00V C00I H00W 109.5 . . ?
C00D C00J H00X 109.5 . . ?
C00D C00J H00Y 109.5 . . ?
C00D C00J H 109.5 . . ?
H00X C00J H00Y 109.5 . . ?
H00X C00J H 109.5 . . ?
H00Y C00J H 109.5 . . ?
C00Q O00K C00Q 95.6(15) 6_575 . ?
C00Q O00K K3 131.5(7) 6_575 5_676 ?
C00Q O00K K3 132.0(7) 6_575 . ?
C00Q O00K K3 132.0(7) 6_575 6_575 ?
C00Q O00K K3 131.5(7) . 5_676 ?
C00Q O00K K3 132.0(7) . 6_575 ?
C00Q O00K K3 132.0(7) . . ?
K3 O00K K3 0.00(10) 6_575 . ?
K3 O00K K3 3.6(2) 6_575 5_676 ?
K3 O00K K3 3.6(2) . 5_676 ?
O1 O00K C00Q 63.1(8) . . ?
O1 O00K C00Q 63.1(8) . 6_575 ?
O1 O00K K3 138.0(17) . 6_575 ?
O1 O00K K3 138.0(17) . . ?
O1 O00K K3 141.6(17) . 5_676 ?
K3 O00L K3 17.90(17) 5_676 . ?
K3 O00L K3 0.0 . 6_575 ?
K3 O00L K3 17.90(17) 5_676 6_575 ?
C4 O00L K3 120.1(12) . . ?
C4 O00L K3 126.9(12) 2_656 . ?
C4 O00L K3 126.9(12) 2_656 6_575 ?
C4 O00L K3 120.1(12) 2_656 5_676 ?
C4 O00L K3 126.9(12) . 5_676 ?
C4 O00L K3 120.1(12) . 6_575 ?
C4 O00L C4 112(2) 2_656 . ?
H00A C00N H00B 109.0 . . ?
O00P C00N H00A 111.0 . . ?
O00P C00N H00B 111.0 . . ?
C0AA C00N H00A 111.0 . . ?
C0AA C00N H00B 111.0 . . ?
C0AA C00N O00P 103.9(12) . . ?
C00O C00O H00C 112.4 2_656 . ?
C00O C00O H00D 112.4 2_656 . ?
C00O C00O C4 96.7(16) 2_656 . ?
H00C C00O H00D 110.0 . . ?
C4 C00O H00C 112.4 . . ?
C4 C00O H00D 112.4 . . ?
C00N O00P K3 119.8(9) . . ?
C5 O00P C00N 106.0(14) . . ?
C5 O00P K3 94.5(13) . . ?
O00K C00Q H00E 111.3 . . ?
O00K C00Q H00F 111.3 . . ?
O00K C00Q K3 27.2(5) . 6_575 ?
H00E C00Q H00F 109.2 . . ?
C00R C00Q O00K 102.4(13) . . ?
C00R C00Q H00E 111.3 . . ?
C00R C00Q H00F 111.3 . . ?
C00R C00Q K3 118.2(10) . 6_575 ?
K3 C00Q H00E 84.4 6_575 . ?
K3 C00Q H00F 118.8 6_575 . ?
C00Q C00R H00G 110.0 . . ?
C00Q C00R H00H 110.0 . . ?
C00R C00R C00Q 108.6(9) 6_575 . ?
C00R C00R H00G 110.0 6_575 . ?
C00R C00R H00H 110.0 6_575 . ?
H00G C00R H00H 108.4 . . ?
O00K K3 O00K 176.4(2) . 5_676 ?
O00K K3 O00L 98.74(9) . 5_676 ?
O00K K3 O00L 98.74(9) . . ?
O00K K3 O00P 111.1(5) . . ?
O00K K3 O1 13.7(6) . . ?
O00K K3 O1 169.8(5) 5_676 . ?
O00L K3 O00K 81.16(9) 5_676 5_676 ?
O00L K3 O00K 81.16(9) . 5_676 ?
O00L K3 O00L 162.10(18) 5_676 . ?
O00L K3 O00P 103.9(3) 5_676 . ?
O00L K3 O00P 73.2(3) . . ?
O00L K3 O1 98.95(9) 5_676 . ?
O00L K3 O1 98.95(9) . . ?
O00P K3 O00K 72.3(4) . 5_676 ?
O00P K3 O1 97.9(5) . . ?
K3 K3 O00K 0(10) 6_575 . ?
K3 K3 O00K 0(10) 6_575 5_676 ?
K3 K3 O00K 8.8(6) 5_676 5_676 ?
K3 K3 O00K 167.6(8) 5_676 . ?
K3 K3 O00L 81.05(9) 5_676 . ?
K3 K3 O00L 81.05(9) 5_676 5_676 ?
K3 K3 O00L 0(10) 6_575 . ?
K3 K3 O00L 0(10) 6_575 5_676 ?
K3 K3 O00P 0(10) 6_575 . ?
K3 K3 O00P 80.8(6) 5_676 . ?
K3 K3 K3 0(10) 6_575 5_676 ?
K3 K3 O1 178.6(8) 5_676 . ?
K3 K3 O1 0(10) 6_575 . ?
H1AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AA 111.8 . . ?
C0AA C1AA H1AB 111.8 . . ?
C0AA C1AA C5 99.9(17) . . ?
C5 C1AA H1AA 111.8 . . ?
C5 C1AA H1AB 111.8 . . ?
C00N C0AA C1AA 108.9(15) . . ?
C00N C0AA H0AA 109.9 . . ?
C00N C0AA H0AB 109.9 . . ?
C1AA C0AA H0AA 109.9 . . ?
C1AA C0AA H0AB 109.9 . . ?
H0AA C0AA H0AB 108.3 . . ?
O00P C5 C1AA 106.2(17) . . ?
O00P C5 H5A 110.5 . . ?
O00P C5 H5B 110.5 . . ?
C1AA C5 H5A 110.5 . . ?
C1AA C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
O00L C4 C00O 95.7(19) . . ?
O00L C4 H4A 112.6 . . ?
O00L C4 H4B 112.6 . . ?
C00O C4 H4A 112.6 . . ?
C00O C4 H4B 112.6 . . ?
H4A C4 H4B 110.1 . . ?
C1 C1 C1 90.000(1) 2_655 6_575 ?
O2 C1 C1 45.3(7) . 6_575 ?
O2 C1 C1 124.6(10) . 2_655 ?
C1 O2 C1 89.3(14) . 6_575 ?
O00K O1 K3 28.2(12) . 6_575 ?
O00K O1 K3 28.2(12) . . ?
K3 O1 K3 0.00(11) . 6_575 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 P003 P004 Fe01 -116.98(7) 5_665 . . . ?
Fe01 P003 P004 Fe01 116.98(7) . . . 5_665 ?
Fe01 P003 P004 P003 -58.39(7) 5_665 . . 5_665 ?
Fe01 P003 P004 P003 58.59(7) . . . 5_665 ?
Fe01 P003 P004 P004 57.8(5) . . . 6_565 ?
Fe01 P003 P004 P004 -58.12(14) 5_665 . . 2_655 ?
Fe01 P003 P004 P004 -59.2(5) 5_665 . . 6_565 ?
Fe01 P003 P004 P004 58.87(14) . . . 2_655 ?
Fe01 N005 C006 C007 -94.1(3) . . . . ?
Fe01 N005 C006 C009 85.0(3) . . . . ?
Fe01 N005 C008 C00A -6.2(6) . . . . ?
P003 P003 P004 Fe01 58.39(7) 5_665 . . 5_665 ?
P003 P003 P004 Fe01 -58.59(7) 5_665 . . . ?
P003 P003 P004 P004 0.27(16) 5_665 . . 2_655 ?
P003 P003 P004 P004 -0.8(4) 5_665 . . 6_565 ?
P004 P003 P004 Fe01 58.12(14) 2_655 . . 5_665 ?
P004 P003 P004 Fe01 -57.8(5) 6_565 . . . ?
P004 P003 P004 Fe01 -58.59(8) 5_665 . . . ?
P004 P003 P004 Fe01 58.39(7) 5_665 . . 5_665 ?
P004 P003 P004 Fe01 -58.87(14) 2_655 . . . ?
P004 P003 P004 Fe01 59.2(5) 6_565 . . 5_665 ?
P004 P003 P004 P003 0.8(4) 6_565 . . 5_665 ?
P004 P003 P004 P003 0.000(1) 5_665 . . 5_665 ?
P004 P003 P004 P003 -0.27(16) 2_655 . . 5_665 ?
P004 P003 P004 P004 1.0(6) 6_565 . . 2_655 ?
P004 P003 P004 P004 -0.8(4) 5_665 . . 6_565 ?
P004 P003 P004 P004 0.27(16) 5_665 . . 2_655 ?
P004 P003 P004 P004 -1.0(6) 2_655 . . 6_565 ?
N005 C006 C007 C00C -179.1(3) . . . . ?
N005 C006 C007 C00D -0.3(5) . . . . ?
N005 C006 C009 C00B 179.1(3) . . . . ?
N005 C006 C009 C00E -1.5(5) . . . . ?
N005 C008 C00A C008 -8.3(9) . . . 6_565 ?
C006 N005 C008 C00A 169.6(4) . . . . ?
C006 C007 C00C C00F -0.7(6) . . . . ?
C006 C007 C00D C00I -101.9(5) . . . . ?
C006 C007 C00D C00J 135.3(5) . . . . ?
C006 C009 C00B C00F 0.8(6) . . . . ?
C006 C009 C00E C00G -142.0(4) . . . . ?
C006 C009 C00E C00H 93.5(5) . . . . ?
C007 C006 C009 C00B -1.8(6) . . . . ?
C007 C006 C009 C00E 177.7(4) . . . . ?
C007 C00C C00F C00B -0.2(7) . . . . ?
C008 N005 C006 C007 90.0(4) . . . . ?
C008 N005 C006 C009 -90.9(4) . . . . ?
C009 C006 C007 C00C 1.8(5) . . . . ?
C009 C006 C007 C00D -179.4(4) . . . . ?
C009 C00B C00F C00C 0.2(7) . . . . ?
C00B C009 C00E C00G 37.4(6) . . . . ?
C00B C009 C00E C00H -87.0(5) . . . . ?
C00C C007 C00D C00I 76.9(6) . . . . ?
C00C C007 C00D C00J -45.9(6) . . . . ?
C00D C007 C00C C00F -179.6(4) . . . . ?
C00E C009 C00B C00F -178.7(4) . . . . ?
O00K C00Q C00R C00R -29.1(12) . . . 6_575 ?
C00N O00P C5 C1AA 37(2) . . . . ?
C00O C00O C4 O00L -51(2) 2_656 . . . ?
O00P C00N C0AA C1AA -6(2) . . . . ?
C00Q O00K C00Q C00R 43.2(18) 6_575 . . . ?
C00Q O00K C00Q K3 172(2) 6_575 . . 6_575 ?
C00Q O00K O1 K3 123.8(9) . . . . ?
C00Q O00K O1 K3 123.8(9) . . . 6_575 ?
C00Q O00K O1 K3 -123.8(9) 6_575 . . . ?
C00Q O00K O1 K3 -123.8(9) 6_575 . . 6_575 ?
K3 O00K C00Q C00R -129.1(14) . . . . ?
K3 O00K C00Q C00R -129.1(14) 6_575 . . . ?
K3 O00K C00Q C00R -124.4(13) 5_676 . . . ?
K3 O00K C00Q K3 4.8(3) 5_676 . . 6_575 ?
K3 O00K C00Q K3 0.000(6) . . . 6_575 ?
K3 O00K O1 K3 0.000(3) 5_676 . . . ?
K3 O00K O1 K3 0.000(4) . . . 6_575 ?
K3 O00K O1 K3 0.000(4) 6_575 . . . ?
K3 O00K O1 K3 0.000(3) 5_676 . . 6_575 ?
K3 O00L C4 C00O -151.5(10) 5_676 . . . ?
K3 O00L C4 C00O -171.4(9) . . . . ?
K3 O00L C4 C00O -171.4(9) 6_575 . . . ?
K3 O00P C5 C1AA -86.2(16) . . . . ?
K3 C00Q C00R C00R -52.8(10) 6_575 . . 6_575 ?
C0AA C00N O00P K3 85.8(14) . . . . ?
C0AA C00N O00P C5 -19.1(18) . . . . ?
C0AA C1AA C5 O00P -39(2) . . . . ?
C5 C1AA C0AA C00N 26(2) . . . . ?
C4 O00L C4 C00O 18.1(9) 2_656 . . . ?
C1 C1 O2 C1 47(2) 2_655 . . 6_575 ?
O1 O00K C00Q C00R 99.2(19) . . . . ?
O1 O00K C00Q K3 -132(2) . . . 6_575 ?

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