# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1428063'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Fe2 N16 O, 4(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C32 H32 F24 Fe2 N16 O P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1348.32
_chemical_compound_source        'see text'

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'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_Int_Tables_number      92

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,1/4+z
3 -x,-y,1/2+z
4 1/2+y,1/2-x,3/4+z
5 1/2+x,1/2-y,3/4-z
6 y,x,-z
7 1/2-x,1/2+y,1/4-z
8 -y,-x,1/2-z

_cell_length_a                   13.6871(3)
_cell_length_b                   13.6871(3)
_cell_length_c                   25.6258(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4800.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.6374
_cell_measurement_theta_max      25.3527

_exptl_crystal_description       fragment
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           60 s per frame
dx                                  50 mm
2034 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            58971
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;
_reflns_number_total             4243
_reflns_number_gt                4026
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0429P)²+8.3504P] 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_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(2)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         4243
_refine_ls_number_parameters     412
_refine_ls_number_restraints     81
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.073

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.52603(4) 0.40132(4) 0.81093(2) 1.000 0.0190(2) d . . .
P2 P Uani 0.48394(10) 0.86016(10) 0.85727(6) 1.000 0.0472(4) d . . .
P1 P Uani 1.05728(8) 0.22214(8) 0.78099(4) 1.000 0.0267(3) d . . .
O1 O Uani 0.54891(19) 0.45109(19) 0.75000 1.000 0.0244(9) d S . .
N1 N Uani 0.3649(2) 0.5178(2) 0.86017(13) 1.000 0.0270(10) d . . .
N2 N Uani 0.3144(2) 0.4265(2) 0.79855(13) 1.000 0.0279(10) d . . .
N3 N Uani 0.3747(2) 0.2710(2) 0.76942(13) 1.000 0.0247(10) d . . .
N4 N Uani 0.4977(3) 0.1857(2) 0.79420(12) 1.000 0.0261(10) d . . .
N5 N Uani 0.6627(2) 0.2317(3) 0.82045(13) 1.000 0.0280(10) d . . .
N6 N Uani 0.7331(2) 0.3679(3) 0.83688(13) 1.000 0.0284(10) d . . .
N7 N Uani 0.6696(2) 0.5170(3) 0.87169(13) 1.000 0.0278(10) d . . .
F7 F Uani 0.4923(5) 0.7534(4) 0.8351(2) 0.841(5) 0.071(2) d DUP A 1
F7A F Uani 0.6029(14) 0.8095(15) 0.8594(9) 0.159(5) 0.073(6) d DUP A 2
N8 N Uani 0.5260(3) 0.5578(2) 0.89320(12) 1.000 0.0271(10) d . . .
F8 F Uani 0.4701(3) 0.9707(3) 0.87825(18) 0.841(5) 0.0647(16) d DUP A 1
F8A F Uani 0.3953(13) 0.8931(18) 0.8417(11) 0.159(5) 0.074(6) d DUP A 2
F9 F Uani 0.4120(3) 0.8879(3) 0.80872(18) 0.841(5) 0.0623(16) d DUP A 1
F9A F Uani 0.528(2) 0.9467(15) 0.8831(10) 0.159(5) 0.089(7) d DUP A 2
F10 F Uani 0.3892(3) 0.8289(3) 0.88961(16) 0.841(5) 0.0663(16) d DUP A 1
F10A F Uani 0.471(2) 0.8019(15) 0.9093(8) 0.159(5) 0.076(6) d DUP A 2
F11 F Uani 0.5540(4) 0.8393(3) 0.9039(2) 0.841(5) 0.088(2) d DUP A 1
F11A F Uani 0.466(3) 0.751(2) 0.8208(14) 0.159(5) 0.088(9) d DUP A 2
F12 F Uani 0.5720(3) 0.8983(5) 0.8230(3) 0.841(5) 0.097(2) d DUP A 1
F12A F Uani 0.5304(19) 0.8927(19) 0.7979(9) 0.159(5) 0.083(7) d DUP A 2
C1 C Uani 0.3955(3) 0.4511(3) 0.82546(14) 1.000 0.0226(11) d . . .
C2 C Uani 0.2651(3) 0.5350(4) 0.85466(19) 1.000 0.0410(16) d . . .
C3 C Uani 0.2342(3) 0.4779(4) 0.8159(2) 1.000 0.0429(15) d . . .
C4 C Uani 0.3179(3) 0.3578(3) 0.75490(17) 1.000 0.0293(12) d . . .
C5 C Uani 0.4644(3) 0.2789(3) 0.79154(14) 1.000 0.0221(11) d . . .
C6 C Uani 0.3528(3) 0.1742(3) 0.75865(17) 1.000 0.0343(12) d . . .
C7 C Uani 0.4296(3) 0.1216(3) 0.77400(17) 1.000 0.0343(14) d . . .
C8 C Uani 0.5900(3) 0.1551(3) 0.81913(17) 1.000 0.0320(12) d . . .
C9 C Uani 0.6448(3) 0.3278(3) 0.82444(14) 1.000 0.0246(11) d . . .
C10 C Uani 0.7607(3) 0.2123(3) 0.83041(17) 1.000 0.0333(14) d . . .
C11 C Uani 0.8040(3) 0.2977(4) 0.84026(17) 1.000 0.0363(14) d . . .
C12 C Uani 0.7494(3) 0.4716(3) 0.84326(17) 1.000 0.0320(12) d . . .
C13 C Uani 0.5743(3) 0.4982(3) 0.86136(15) 1.000 0.0263(11) d . . .
C14 C Uani 0.6789(3) 0.5872(3) 0.91020(18) 1.000 0.0380(14) d . . .
C15 C Uani 0.5895(3) 0.6122(3) 0.92350(18) 1.000 0.0387(16) d . . .
C16 C Uani 0.4222(3) 0.5585(3) 0.90311(17) 1.000 0.0323(12) d . . .
F1 F Uani 1.11622(18) 0.24285(18) 0.72795(9) 1.000 0.0336(8) d . . .
F2 F Uani 0.99866(17) 0.2005(2) 0.83389(10) 1.000 0.0371(8) d . . .
F3 F Uani 1.0858(2) 0.10969(19) 0.77730(11) 1.000 0.0445(9) d . . .
F4 F Uani 1.15372(18) 0.2444(2) 0.81370(10) 1.000 0.0485(9) d . . .
F5 F Uani 1.0283(2) 0.3343(2) 0.78501(11) 1.000 0.0501(10) d . . .
F6 F Uani 0.96097(18) 0.2031(2) 0.74777(10) 1.000 0.0407(9) d . . .
H2 H Uiso 0.22660 0.57900 0.87470 1.000 0.0490 c R . .
H3 H Uiso 0.16940 0.47350 0.80280 1.000 0.0510 c R . .
H4A H Uiso 0.34830 0.38980 0.72430 1.000 0.0350 c R . .
H4B H Uiso 0.25070 0.33820 0.74520 1.000 0.0350 c R . .
H6 H Uiso 0.29440 0.15010 0.74330 1.000 0.0410 c R . .
H7 H Uiso 0.43620 0.05270 0.77150 1.000 0.0410 c R . .
H8A H Uiso 0.57610 0.13370 0.85530 1.000 0.0380 c R . .
H8B H Uiso 0.61680 0.09840 0.79990 1.000 0.0380 c R . .
H10 H Uiso 0.79110 0.15000 0.83020 1.000 0.0400 c R . .
H11 H Uiso 0.87110 0.30780 0.84810 1.000 0.0430 c R . .
H12A H Uiso 0.75560 0.50270 0.80850 1.000 0.0390 c R . .
H12B H Uiso 0.81130 0.48230 0.86240 1.000 0.0390 c R . .
H14 H Uiso 0.73800 0.61230 0.92420 1.000 0.0460 c R . .
H15 H Uiso 0.57190 0.65900 0.94920 1.000 0.0460 c R . .
H16A H Uiso 0.40090 0.62660 0.90940 1.000 0.0390 c R . .
H16B H Uiso 0.40870 0.52040 0.93520 1.000 0.0390 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.7321(12) . . yes
Fe1 C1 1.948(4) . . yes
Fe1 C5 1.941(4) . . yes
Fe1 C9 1.943(4) . . yes
Fe1 C13 1.966(4) . . yes
P2 F9 1.631(5) . . yes
P2 F10 1.597(4) . . yes
P2 F11 1.559(5) . . yes
P2 F12 1.580(6) . . yes
P2 F7A 1.771(19) . . yes
P2 F8A 1.35(2) . . yes
P2 F9A 1.49(2) . . yes
P2 F10A 1.56(2) . . yes
P2 F11A 1.78(3) . . yes
P2 F12A 1.71(2) . . yes
P2 F7 1.572(6) . . yes
P2 F8 1.617(4) . . yes
P1 F3 1.591(3) . . yes
P1 F1 1.606(3) . . yes
P1 F2 1.603(3) . . yes
P1 F6 1.591(3) . . yes
P1 F5 1.589(3) . . yes
P1 F4 1.593(3) . . yes
N1 C16 1.462(5) . . yes
N1 C2 1.393(5) . . yes
N1 C1 1.342(5) . . yes
N2 C1 1.350(5) . . yes
N2 C3 1.378(5) . . yes
N2 C4 1.462(5) . . yes
N3 C6 1.386(5) . . yes
N3 C4 1.468(5) . . yes
N3 C5 1.357(5) . . yes
N4 C5 1.356(5) . . yes
N4 C7 1.381(5) . . yes
N4 C8 1.476(6) . . yes
N5 C8 1.446(5) . . yes
N5 C10 1.391(5) . . yes
N5 C9 1.342(6) . . yes
N6 C11 1.368(6) . . yes
N6 C12 1.446(6) . . yes
N6 C9 1.365(5) . . yes
N7 C14 1.383(6) . . yes
N7 C12 1.453(5) . . yes
N7 C13 1.356(5) . . yes
N8 C16 1.443(6) . . yes
N8 C13 1.330(5) . . yes
N8 C15 1.383(5) . . yes
C2 C3 1.333(7) . . no
C6 C7 1.333(6) . . no
C10 C11 1.335(7) . . no
C14 C15 1.316(6) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12B 0.9900 . . no
C12 H12A 0.9900 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 C1 101.57(14) . . . yes
O1 Fe1 C5 100.80(13) . . . yes
O1 Fe1 C9 102.30(14) . . . yes
O1 Fe1 C13 105.46(14) . . . yes
C1 Fe1 C5 87.27(17) . . . yes
C1 Fe1 C9 156.12(16) . . . yes
C1 Fe1 C13 86.94(17) . . . yes
C5 Fe1 C9 87.83(17) . . . yes
C5 Fe1 C13 153.74(16) . . . yes
C9 Fe1 C13 87.19(17) . . . yes
F9 P2 F10 88.2(2) . . . yes
F9 P2 F11 177.1(2) . . . yes
F9 P2 F12 87.7(3) . . . yes
F10 P2 F11 93.0(3) . . . yes
F10 P2 F12 175.0(3) . . . yes
F11 P2 F12 91.0(3) . . . yes
F7A P2 F8A 164.4(14) . . . yes
F7A P2 F9A 85.7(12) . . . yes
F7A P2 F10A 83.0(12) . . . yes
F7A P2 F11A 79.3(15) . . . yes
F7A P2 F12A 77.7(11) . . . yes
F8A P2 F9A 103.3(14) . . . yes
F8A P2 F10A 108.6(15) . . . yes
F8A P2 F11A 90.1(17) . . . yes
F8A P2 F12A 89.1(14) . . . yes
F9A P2 F10A 94.2(12) . . . yes
F9A P2 F11A 163.7(17) . . . yes
F9A P2 F12A 92.2(13) . . . yes
F10A P2 F11A 90.2(13) . . . yes
F10A P2 F12A 159.2(13) . . . yes
F11A P2 F12A 78.6(14) . . . yes
F8 P2 F10 89.0(2) . . . yes
F7 P2 F8 177.0(3) . . . yes
F7 P2 F9 89.1(3) . . . yes
F7 P2 F10 89.9(3) . . . yes
F7 P2 F11 93.6(3) . . . yes
F7 P2 F12 92.9(3) . . . yes
F8 P2 F9 88.0(2) . . . yes
F8 P2 F11 89.4(2) . . . yes
F8 P2 F12 88.0(3) . . . yes
F1 P1 F2 179.51(15) . . . yes
F4 P1 F5 89.31(15) . . . yes
F4 P1 F6 178.35(16) . . . yes
F5 P1 F6 89.20(15) . . . yes
F1 P1 F6 89.56(14) . . . yes
F2 P1 F3 89.67(15) . . . yes
F2 P1 F4 90.29(14) . . . yes
F2 P1 F5 89.93(15) . . . yes
F1 P1 F3 89.84(14) . . . yes
F1 P1 F4 89.73(14) . . . yes
F1 P1 F5 90.56(14) . . . yes
F3 P1 F6 90.75(15) . . . yes
F2 P1 F6 90.43(14) . . . yes
F3 P1 F4 90.74(15) . . . yes
F3 P1 F5 179.60(16) . . . yes
Fe1 O1 Fe1 162.72(17) . . 8_666 yes
C1 N1 C2 110.7(3) . . . yes
C1 N1 C16 126.2(3) . . . yes
C2 N1 C16 122.6(3) . . . yes
C3 N2 C4 127.0(3) . . . yes
C1 N2 C4 121.6(3) . . . yes
C1 N2 C3 111.3(3) . . . yes
C5 N3 C6 110.8(3) . . . yes
C4 N3 C5 121.4(3) . . . yes
C4 N3 C6 127.5(3) . . . yes
C7 N4 C8 124.0(3) . . . yes
C5 N4 C7 110.6(4) . . . yes
C5 N4 C8 125.2(3) . . . yes
C8 N5 C9 125.9(3) . . . yes
C8 N5 C10 122.0(4) . . . yes
C9 N5 C10 110.4(3) . . . yes
C9 N6 C11 111.1(4) . . . yes
C9 N6 C12 123.9(3) . . . yes
C11 N6 C12 124.9(3) . . . yes
C13 N7 C14 111.1(3) . . . yes
C12 N7 C13 123.0(4) . . . yes
C12 N7 C14 125.9(3) . . . yes
C13 N8 C15 111.2(4) . . . yes
C13 N8 C16 127.0(3) . . . yes
C15 N8 C16 121.1(3) . . . yes
Fe1 C1 N2 124.7(3) . . . yes
N1 C1 N2 104.6(3) . . . yes
Fe1 C1 N1 130.6(3) . . . yes
N1 C2 C3 106.7(4) . . . yes
N2 C3 C2 106.7(4) . . . yes
N2 C4 N3 110.1(3) . . . yes
Fe1 C5 N3 124.7(3) . . . yes
N3 C5 N4 104.5(3) . . . yes
Fe1 C5 N4 130.8(3) . . . yes
N3 C6 C7 106.7(4) . . . yes
N4 C7 C6 107.4(4) . . . yes
N4 C8 N5 113.2(3) . . . yes
Fe1 C9 N5 130.3(3) . . . yes
N5 C9 N6 104.5(3) . . . yes
Fe1 C9 N6 125.0(3) . . . yes
N5 C10 C11 107.2(4) . . . yes
N6 C11 C10 106.7(4) . . . yes
N6 C12 N7 111.1(3) . . . yes
Fe1 C13 N8 130.6(3) . . . yes
Fe1 C13 N7 125.4(3) . . . yes
N7 C13 N8 104.0(4) . . . yes
N7 C14 C15 106.3(4) . . . yes
N8 C15 C14 107.4(4) . . . yes
N1 C16 N8 113.2(3) . . . yes
C3 C2 H2 127.00 . . . no
N1 C2 H2 127.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C3 H3 127.00 . . . no
H4A C4 H4B 108.00 . . . no
N2 C4 H4B 110.00 . . . no
N3 C4 H4A 110.00 . . . no
N2 C4 H4A 110.00 . . . no
N3 C4 H4B 110.00 . . . no
N3 C6 H6 127.00 . . . no
C7 C6 H6 127.00 . . . no
N4 C7 H7 126.00 . . . no
C6 C7 H7 126.00 . . . no
N4 C8 H8A 109.00 . . . no
H8A C8 H8B 108.00 . . . no
N5 C8 H8B 109.00 . . . no
N4 C8 H8B 109.00 . . . no
N5 C8 H8A 109.00 . . . no
N5 C10 H10 126.00 . . . no
C11 C10 H10 126.00 . . . no
N6 C11 H11 127.00 . . . no
C10 C11 H11 127.00 . . . no
N6 C12 H12B 109.00 . . . no
N6 C12 H12A 109.00 . . . no
H12A C12 H12B 108.00 . . . no
N7 C12 H12A 109.00 . . . no
N7 C12 H12B 109.00 . . . no
N7 C14 H14 127.00 . . . no
C15 C14 H14 127.00 . . . no
C14 C15 H15 126.00 . . . no
N8 C15 H15 126.00 . . . no
H16A C16 H16B 108.00 . . . no
N1 C16 H16A 109.00 . . . no
N1 C16 H16B 109.00 . . . no
N8 C16 H16A 109.00 . . . no
N8 C16 H16B 109.00 . . . no

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
O1 Fe1 C1 N1 -110.1(4) . . . . no
O1 Fe1 C1 N2 66.0(3) . . . . no
C5 Fe1 C1 N1 149.4(4) . . . . no
C5 Fe1 C1 N2 -34.5(3) . . . . no
C9 Fe1 C1 N1 71.0(6) . . . . no
C9 Fe1 C1 N2 -112.9(4) . . . . no
C13 Fe1 C1 N1 -5.0(4) . . . . no
C13 Fe1 C1 N2 171.1(3) . . . . no
O1 Fe1 C5 N3 -69.1(3) . . . . no
O1 Fe1 C5 N4 108.2(4) . . . . no
C1 Fe1 C5 N3 32.2(3) . . . . no
C1 Fe1 C5 N4 -150.6(4) . . . . no
C9 Fe1 C5 N3 -171.2(3) . . . . no
C9 Fe1 C5 N4 6.1(4) . . . . no
C13 Fe1 C5 N3 109.6(4) . . . . no
C13 Fe1 C5 N4 -73.1(6) . . . . no
O1 Fe1 C9 N5 -101.3(4) . . . . no
O1 Fe1 C9 N6 73.3(3) . . . . no
C1 Fe1 C9 N5 77.5(6) . . . . no
C1 Fe1 C9 N6 -107.9(5) . . . . no
C5 Fe1 C9 N5 -0.7(4) . . . . no
C5 Fe1 C9 N6 173.9(3) . . . . no
C13 Fe1 C9 N5 153.5(4) . . . . no
C13 Fe1 C9 N6 -31.9(3) . . . . no
O1 Fe1 C13 N7 -73.2(4) . . . . no
O1 Fe1 C13 N8 108.2(4) . . . . no
C1 Fe1 C13 N7 -174.4(4) . . . . no
C1 Fe1 C13 N8 7.0(4) . . . . no
C5 Fe1 C13 N7 108.1(5) . . . . no
C5 Fe1 C13 N8 -70.5(6) . . . . no
C9 Fe1 C13 N7 28.8(4) . . . . no
C9 Fe1 C13 N8 -149.8(4) . . . . no
C2 N1 C1 Fe1 176.4(3) . . . . no
C2 N1 C1 N2 -0.3(4) . . . . no
C16 N1 C1 Fe1 -11.7(6) . . . . no
C16 N1 C1 N2 171.6(3) . . . . no
C1 N1 C2 C3 -0.1(5) . . . . no
C16 N1 C2 C3 -172.4(4) . . . . no
C1 N1 C16 N8 27.0(5) . . . . no
C2 N1 C16 N8 -161.9(4) . . . . no
C3 N2 C1 Fe1 -176.4(3) . . . . no
C3 N2 C1 N1 0.6(4) . . . . no
C4 N2 C1 Fe1 0.3(5) . . . . no
C4 N2 C1 N1 177.2(3) . . . . no
C1 N2 C3 C2 -0.6(5) . . . . no
C4 N2 C3 C2 -177.0(4) . . . . no
C1 N2 C4 N3 47.2(5) . . . . no
C3 N2 C4 N3 -136.8(4) . . . . no
C5 N3 C4 N2 -49.5(5) . . . . no
C6 N3 C4 N2 137.7(4) . . . . no
C4 N3 C5 Fe1 4.1(5) . . . . no
C4 N3 C5 N4 -173.8(3) . . . . no
C6 N3 C5 Fe1 178.0(3) . . . . no
C6 N3 C5 N4 0.1(4) . . . . no
C4 N3 C6 C7 173.2(4) . . . . no
C5 N3 C6 C7 -0.2(5) . . . . no
C7 N4 C5 Fe1 -177.6(3) . . . . no
C7 N4 C5 N3 0.1(4) . . . . no
C8 N4 C5 Fe1 7.2(6) . . . . no
C8 N4 C5 N3 -175.1(3) . . . . no
C5 N4 C7 C6 -0.2(5) . . . . no
C8 N4 C7 C6 175.1(4) . . . . no
C5 N4 C8 N5 -25.9(5) . . . . no
C7 N4 C8 N5 159.6(4) . . . . no
C9 N5 C8 N4 31.9(5) . . . . no
C10 N5 C8 N4 -164.2(3) . . . . no
C8 N5 C9 Fe1 -18.9(6) . . . . no
C8 N5 C9 N6 165.7(4) . . . . no
C10 N5 C9 Fe1 175.6(3) . . . . no
C10 N5 C9 N6 0.2(4) . . . . no
C8 N5 C10 C11 -166.7(4) . . . . no
C9 N5 C10 C11 -0.5(5) . . . . no
C11 N6 C9 Fe1 -175.5(3) . . . . no
C11 N6 C9 N5 0.2(4) . . . . no
C12 N6 C9 Fe1 2.0(5) . . . . no
C12 N6 C9 N5 177.7(3) . . . . no
C9 N6 C11 C10 -0.6(5) . . . . no
C12 N6 C11 C10 -178.0(4) . . . . no
C9 N6 C12 N7 41.8(5) . . . . no
C11 N6 C12 N7 -141.1(4) . . . . no
C13 N7 C12 N6 -45.0(5) . . . . no
C14 N7 C12 N6 138.4(4) . . . . no
C12 N7 C13 Fe1 4.7(6) . . . . no
C12 N7 C13 N8 -176.4(4) . . . . no
C14 N7 C13 Fe1 -178.3(3) . . . . no
C14 N7 C13 N8 0.7(5) . . . . no
C12 N7 C14 C15 176.6(4) . . . . no
C13 N7 C14 C15 -0.3(5) . . . . no
C15 N8 C13 Fe1 178.1(3) . . . . no
C15 N8 C13 N7 -0.8(4) . . . . no
C16 N8 C13 Fe1 7.7(6) . . . . no
C16 N8 C13 N7 -171.2(4) . . . . no
C13 N8 C15 C14 0.6(5) . . . . no
C16 N8 C15 C14 171.6(4) . . . . no
C13 N8 C16 N1 -25.1(5) . . . . no
C15 N8 C16 N1 165.4(3) . . . . no
N1 C2 C3 N2 0.4(5) . . . . no
N3 C6 C7 N4 0.3(5) . . . . no
N5 C10 C11 N6 0.6(5) . . . . no
N7 C14 C15 N8 -0.2(5) . . . . no



#===END
