# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

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

data_m1690
_database_code_depnum_ccdc_archive 'CCDC 1438624'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
# Structure solved and refined by Yael Diskin-Posner 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H41 Fe N3 O P, B F4'
_chemical_formula_sum            'C28 H41 B F4 Fe N3 O P'
_chemical_formula_weight         609.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   17.8880(11)
_cell_length_b                   8.6252(5)
_cell_length_c                   21.0338(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.094(2)
_cell_angle_gamma                90.00
_cell_volume                     3027.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35329
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      31.39

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7531
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_process_details   'Bruker APEX2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35329
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         31.39
_reflns_number_total             9927
_reflns_number_gt                7073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'APEX 2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.7840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9927
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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 0.265537(13) 0.96289(3) 0.476735(10) 0.01228(6) Uani 1 1 d . . .
H1 H 0.3157(11) 0.865(2) 0.4576(9) 0.015(5) Uiso 1 1 d . . .
P1 P 0.24572(2) 1.06505(5) 0.375155(19) 0.01261(9) Uani 1 1 d . . .
N1 N 0.17035(8) 0.83792(17) 0.42619(6) 0.0130(3) Uani 1 1 d . . .
N2 N 0.27245(8) 0.79935(17) 0.54503(6) 0.0135(3) Uani 1 1 d . . .
C1 C 0.13904(9) 1.0144(2) 0.33109(8) 0.0161(3) Uani 1 1 d . . .
H1A H 0.1047 1.1012 0.3350 0.019 Uiso 1 1 calc R . .
H1B H 0.1282 0.9961 0.2821 0.019 Uiso 1 1 calc R . .
C2 C 0.11998(9) 0.8709(2) 0.36279(7) 0.0149(3) Uani 1 1 d . . .
C3 C 0.05378(10) 0.7773(2) 0.33032(8) 0.0196(4) Uani 1 1 d . . .
H3 H 0.0198 0.7989 0.2848 0.024 Uiso 1 1 calc R . .
C4 C 0.03778(10) 0.6528(2) 0.36478(8) 0.0195(4) Uani 1 1 d . . .
H4 H -0.0074 0.5887 0.3432 0.023 Uiso 1 1 calc R . .
C5 C 0.08836(10) 0.6219(2) 0.43151(8) 0.0170(3) Uani 1 1 d . . .
H5 H 0.0777 0.5383 0.4564 0.020 Uiso 1 1 calc R . .
C6 C 0.15477(10) 0.7166(2) 0.46068(7) 0.0144(3) Uani 1 1 d . . .
C7 C 0.21662(10) 0.6944(2) 0.52841(7) 0.0147(3) Uani 1 1 d . . .
C8 C 0.21376(11) 0.5566(2) 0.57081(8) 0.0197(4) Uani 1 1 d . . .
H8A H 0.2655 0.5452 0.6082 0.030 Uiso 1 1 calc R . .
H8B H 0.2026 0.4631 0.5424 0.030 Uiso 1 1 calc R . .
H8C H 0.1714 0.5713 0.5895 0.030 Uiso 1 1 calc R . .
C9 C 0.24859(10) 1.2810(2) 0.36186(8) 0.0173(3) Uani 1 1 d . . .
C10 C 0.33444(11) 1.3342(2) 0.37248(9) 0.0227(4) Uani 1 1 d . . .
H10A H 0.3366 1.4478 0.3728 0.034 Uiso 1 1 calc R . .
H10B H 0.3499 1.2945 0.3353 0.034 Uiso 1 1 calc R . .
H10C H 0.3714 1.2942 0.4161 0.034 Uiso 1 1 calc R . .
C11 C 0.18975(11) 1.3361(2) 0.29216(9) 0.0258(4) Uani 1 1 d . . .
H11A H 0.1944 1.4487 0.2884 0.039 Uiso 1 1 calc R . .
H11B H 0.1349 1.3098 0.2880 0.039 Uiso 1 1 calc R . .
H11C H 0.2025 1.2850 0.2557 0.039 Uiso 1 1 calc R . .
C12 C 0.22414(11) 1.3587(2) 0.41705(9) 0.0216(4) Uani 1 1 d . . .
H12A H 0.2622 1.3299 0.4621 0.032 Uiso 1 1 calc R . .
H12B H 0.1702 1.3244 0.4126 0.032 Uiso 1 1 calc R . .
H12C H 0.2243 1.4716 0.4117 0.032 Uiso 1 1 calc R . .
C13 C 0.29911(10) 0.9595(2) 0.32519(8) 0.0166(3) Uani 1 1 d . . .
C14 C 0.27050(11) 0.7895(2) 0.31731(9) 0.0209(4) Uani 1 1 d . . .
H14A H 0.2133 0.7854 0.2894 0.031 Uiso 1 1 calc R . .
H14B H 0.2792 0.7455 0.3624 0.031 Uiso 1 1 calc R . .
H14C H 0.3008 0.7296 0.2951 0.031 Uiso 1 1 calc R . .
C15 C 0.28069(11) 1.0243(2) 0.25316(8) 0.0238(4) Uani 1 1 d . . .
H15A H 0.3005 1.1310 0.2562 0.036 Uiso 1 1 calc R . .
H15B H 0.2227 1.0230 0.2283 0.036 Uiso 1 1 calc R . .
H15C H 0.3072 0.9602 0.2290 0.036 Uiso 1 1 calc R . .
C16 C 0.39043(10) 0.9611(2) 0.36394(9) 0.0219(4) Uani 1 1 d . . .
H16A H 0.4168 0.9001 0.3387 0.033 Uiso 1 1 calc R . .
H16B H 0.4026 0.9160 0.4093 0.033 Uiso 1 1 calc R . .
H16C H 0.4100 1.0682 0.3684 0.033 Uiso 1 1 calc R . .
C17 C 0.34070(10) 0.7838(2) 0.60772(7) 0.0147(3) Uani 1 1 d . . .
C18 C 0.34174(10) 0.8640(2) 0.66582(8) 0.0151(3) Uani 1 1 d . . .
C19 C 0.41014(10) 0.8533(2) 0.72466(8) 0.0175(3) Uani 1 1 d . . .
H19 H 0.4111 0.9063 0.7645 0.021 Uiso 1 1 calc R . .
C20 C 0.47693(10) 0.7678(2) 0.72695(8) 0.0190(3) Uani 1 1 d . . .
C21 C 0.47323(10) 0.6895(2) 0.66829(8) 0.0202(4) Uani 1 1 d . . .
H21 H 0.5183 0.6302 0.6691 0.024 Uiso 1 1 calc R . .
C22 C 0.40631(10) 0.6940(2) 0.60825(8) 0.0195(4) Uani 1 1 d . . .
C23 C 0.27194(10) 0.9626(2) 0.66577(8) 0.0203(4) Uani 1 1 d . . .
H23A H 0.2776 0.9867 0.7128 0.030 Uiso 1 1 calc R . .
H23B H 0.2218 0.9059 0.6435 0.030 Uiso 1 1 calc R . .
H23C H 0.2711 1.0592 0.6410 0.030 Uiso 1 1 calc R . .
C24 C 0.55040(11) 0.7617(3) 0.79111(9) 0.0274(4) Uani 1 1 d . . .
H24A H 0.5946 0.7135 0.7811 0.041 Uiso 1 1 calc R . .
H24B H 0.5388 0.7005 0.8257 0.041 Uiso 1 1 calc R . .
H24C H 0.5656 0.8672 0.8082 0.041 Uiso 1 1 calc R . .
C25 C 0.40607(12) 0.6026(3) 0.54696(9) 0.0300(5) Uani 1 1 d . . .
H25A H 0.3968 0.6729 0.5083 0.045 Uiso 1 1 calc R . .
H25B H 0.3634 0.5246 0.5353 0.045 Uiso 1 1 calc R . .
H25C H 0.4579 0.5508 0.5575 0.045 Uiso 1 1 calc R . .
C26 C 0.35546(10) 1.0610(2) 0.51871(8) 0.0188(3) Uani 1 1 d . . .
O1 O 0.41611(8) 1.12311(19) 0.54349(6) 0.0311(3) Uani 1 1 d . . .
N3 N 0.18927(8) 1.08739(18) 0.50587(6) 0.0160(3) Uani 1 1 d . . .
C27 C 0.14205(10) 1.1315(2) 0.52616(8) 0.0187(3) Uani 1 1 d . . .
C28 C 0.08314(11) 1.1843(2) 0.55490(9) 0.0250(4) Uani 1 1 d . . .
H28A H 0.0801 1.1093 0.5889 0.037 Uiso 1 1 calc R . .
H28B H 0.0305 1.1934 0.5185 0.037 Uiso 1 1 calc R . .
H28C H 0.0994 1.2856 0.5766 0.037 Uiso 1 1 calc R . .
B1 B 0.94740(13) 0.2339(3) 0.36454(11) 0.0261(5) Uani 1 1 d . . .
F1 F 0.90507(12) 0.3624(3) 0.32949(11) 0.0373(5) Uani 0.905(3) 1 d P A 1
F2 F 0.93328(10) 0.1060(2) 0.32036(8) 0.0547(5) Uani 0.905(3) 1 d P A 1
F3 F 1.02820(7) 0.26503(17) 0.39014(9) 0.0339(4) Uani 0.905(3) 1 d P A 1
F4 F 0.92080(8) 0.19422(19) 0.41702(7) 0.0327(4) Uani 0.905(3) 1 d P A 1
F1A F 0.9647(7) 0.3778(16) 0.4293(6) 0.033(4) Uiso 0.095(3) 1 d P A 2
F2A F 1.0194(10) 0.277(2) 0.3530(9) 0.044(4) Uiso 0.095(3) 1 d P A 2
F3A F 0.9376(16) 0.139(4) 0.3951(14) 0.099(9) Uiso 0.095(3) 1 d P A 2
F4A F 0.8892(13) 0.322(2) 0.3247(11) 0.030(5) Uiso 0.095(3) 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 C26 1.7496(18) . ?
Fe1 N1 1.9719(14) . ?
Fe1 N2 1.9851(14) . ?
Fe1 N3 1.9980(14) . ?
Fe1 P1 2.2185(5) . ?
Fe1 H1 1.395(18) . ?
P1 C1 1.8488(16) . ?
P1 C9 1.8868(19) . ?
P1 C13 1.8891(17) . ?
N1 C2 1.3439(19) . ?
N1 C6 1.358(2) . ?
N2 C7 1.299(2) . ?
N2 C17 1.4451(19) . ?
C1 C2 1.503(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(2) . ?
C7 C8 1.498(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.534(2) . ?
C9 C10 1.540(2) . ?
C9 C11 1.540(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.535(2) . ?
C13 C16 1.541(2) . ?
C13 C14 1.542(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(2) . ?
C17 C22 1.403(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.510(2) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 C24 1.508(2) . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 C25 1.510(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O1 1.153(2) . ?
N3 C27 1.140(2) . ?
C27 C28 1.463(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 F3A 1.10(3) . ?
B1 F4A 1.32(2) . ?
B1 F3 1.375(3) . ?
B1 F1 1.394(3) . ?
B1 F4 1.393(3) . ?
B1 F2 1.405(3) . ?
B1 F2A 1.444(17) . ?
B1 F1A 1.786(13) . ?

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
C26 Fe1 N1 174.36(7) . . ?
C26 Fe1 N2 99.91(7) . . ?
N1 Fe1 N2 79.55(5) . . ?
C26 Fe1 N3 100.99(7) . . ?
N1 Fe1 N3 84.65(6) . . ?
N2 Fe1 N3 91.81(6) . . ?
C26 Fe1 P1 95.34(5) . . ?
N1 Fe1 P1 83.69(4) . . ?
N2 Fe1 P1 157.80(4) . . ?
N3 Fe1 P1 101.06(4) . . ?
C26 Fe1 H1 82.5(8) . . ?
N1 Fe1 H1 91.9(8) . . ?
N2 Fe1 H1 84.2(8) . . ?
N3 Fe1 H1 175.1(8) . . ?
P1 Fe1 H1 81.9(7) . . ?
C1 P1 C9 103.71(8) . . ?
C1 P1 C13 104.16(7) . . ?
C9 P1 C13 110.31(8) . . ?
C1 P1 Fe1 99.64(5) . . ?
C9 P1 Fe1 122.10(5) . . ?
C13 P1 Fe1 114.01(6) . . ?
C2 N1 C6 120.00(14) . . ?
C2 N1 Fe1 124.04(12) . . ?
C6 N1 Fe1 115.88(10) . . ?
C7 N2 C17 119.73(14) . . ?
C7 N2 Fe1 117.31(10) . . ?
C17 N2 Fe1 122.58(11) . . ?
C2 C1 P1 109.28(11) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 120.81(16) . . ?
N1 C2 C1 115.88(14) . . ?
C3 C2 C1 123.29(14) . . ?
C4 C3 C2 119.57(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.63(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.29(16) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C5 121.62(14) . . ?
N1 C6 C7 113.02(14) . . ?
C5 C6 C7 125.29(15) . . ?
N2 C7 C6 114.07(14) . . ?
N2 C7 C8 125.48(14) . . ?
C6 C7 C8 120.40(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 107.51(14) . . ?
C12 C9 C11 107.58(15) . . ?
C10 C9 C11 110.49(14) . . ?
C12 C9 P1 106.79(11) . . ?
C10 C9 P1 110.59(12) . . ?
C11 C9 P1 113.59(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 109.20(14) . . ?
C15 C13 C14 107.17(14) . . ?
C16 C13 C14 108.24(15) . . ?
C15 C13 P1 113.67(13) . . ?
C16 C13 P1 110.69(11) . . ?
C14 C13 P1 107.67(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.20(14) . . ?
C18 C17 N2 119.52(14) . . ?
C22 C17 N2 119.22(14) . . ?
C19 C18 C17 118.30(15) . . ?
C19 C18 C23 119.90(14) . . ?
C17 C18 C23 121.79(14) . . ?
C20 C19 C18 122.29(15) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 117.52(15) . . ?
C21 C20 C24 121.77(17) . . ?
C19 C20 C24 120.71(16) . . ?
C20 C21 C22 122.91(17) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C17 117.77(16) . . ?
C21 C22 C25 119.81(16) . . ?
C17 C22 C25 122.43(15) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Fe1 176.20(16) . . ?
C27 N3 Fe1 166.88(15) . . ?
N3 C27 C28 177.53(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3A B1 F4A 123.4(17) . . ?
F3A B1 F3 106.5(14) . . ?
F4A B1 F3 127.9(8) . . ?
F3A B1 F1 137.4(15) . . ?
F3 B1 F1 110.3(2) . . ?
F4A B1 F4 103.2(10) . . ?
F3 B1 F4 110.38(17) . . ?
F1 B1 F4 109.82(19) . . ?
F3A B1 F2 76.7(16) . . ?
F4A B1 F2 96.9(9) . . ?
F3 B1 F2 109.00(19) . . ?
F1 B1 F2 109.89(19) . . ?
F4 B1 F2 107.4(2) . . ?
F3A B1 F2A 129.3(16) . . ?
F4A B1 F2A 107.0(11) . . ?
F1 B1 F2A 93.0(7) . . ?
F4 B1 F2A 141.0(7) . . ?
F2 B1 F2A 93.0(7) . . ?
F3A B1 F1A 95.4(16) . . ?
F4A B1 F1A 87.9(10) . . ?
F3 B1 F1A 72.4(4) . . ?
F1 B1 F1A 76.3(4) . . ?
F4 B1 F1A 65.2(4) . . ?
F2 B1 F1A 172.1(5) . . ?
F2A B1 F1A 91.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        31.39
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.075

