# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_annma26_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2077633'
loop_
_audit_author_name
_audit_author_address
'Stefan Haslinger'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Fe2 N18 O, 5(F6 P), 3(C2 H3 N)'
# 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            'C42 H47 F30 Fe2 N21 O P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1698.56
_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           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.1708(3)
_cell_length_b                   12.6323(3)
_cell_length_c                   23.6169(5)
_cell_angle_alpha                92.998(1)
_cell_angle_beta                 93.518(1)
_cell_angle_gamma                115.272(1)
_cell_volume                     3264.86(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.6179
_cell_measurement_theta_max      25.1708

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark red'

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.160
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1702
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           60 s per frame
dx                                  46 mm
3763 frames measured in 11 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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_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            84113
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             11929
# number of observed reflections (> n sig(I))
_reflns_number_gt                9322
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), 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     
'W=1/[Σ²(FO²)+(0.0335P)²+3.7377P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         11929
_refine_ls_number_parameters     983
_refine_ls_number_restraints     81
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065

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

# 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 0.68112(3) 0.77193(3) 0.28267(2) 1.000 0.0121(1) d . . .
Fe2 Fe Uani 0.41739(3) 0.52783(3) 0.23188(2) 1.000 0.0130(1) d . . .
P6 P Uani 0.50000 0.00000 0.00000 1.000 0.0407(5) d SP . .
P4 P Uani 0.22877(7) 0.34585(7) 0.01221(3) 1.000 0.0278(2) d . . .
P1 P Uani 0.79905(8) 0.23503(7) 0.26127(4) 1.000 0.0315(3) d . . .
O1 O Uani 0.54795(15) 0.64939(14) 0.25948(7) 1.000 0.0149(5) d . . .
N1 N Uani 0.69053(18) 0.75762(18) 0.40728(9) 1.000 0.0145(7) d . . .
N2 N Uani 0.73361(19) 0.62812(18) 0.36444(9) 1.000 0.0154(7) d . . .
P2 P Uani 0.62602(7) 0.27593(7) 0.48694(3) 1.000 0.0235(2) d . . .
N3 N Uani 0.79921(19) 0.61322(18) 0.27011(9) 1.000 0.0151(7) d . . .
N4 N Uani 0.83157(19) 0.72388(18) 0.20137(9) 1.000 0.0154(7) d . . .
N5 N Uani 0.75231(19) 0.86076(18) 0.17082(9) 1.000 0.0151(7) d . . .
N6 N Uani 0.60886(19) 0.90001(17) 0.19894(9) 1.000 0.0144(7) d . . .
N7 N Uani 0.54062(19) 0.91204(18) 0.29198(9) 1.000 0.0146(7) d . . .
N8 N Uani 0.60424(18) 0.88743(18) 0.37448(9) 1.000 0.0144(7) d . . .
N9 N Uani 0.40942(19) 0.44591(18) 0.34613(9) 1.000 0.0162(7) d . . .
N10 N Uani 0.45352(19) 0.33933(18) 0.28695(9) 1.000 0.0177(7) d . . .
N11 N Uani 0.5156(2) 0.36332(19) 0.19062(9) 1.000 0.0201(7) d . . .
N12 N Uani 0.5389(2) 0.49458(18) 0.13295(9) 1.000 0.0189(7) d . . .
N13 N Uani 0.4446(2) 0.62787(18) 0.12092(9) 1.000 0.0173(7) d . . .
N14 N Uani 0.2987(2) 0.64279(18) 0.16166(9) 1.000 0.0173(7) d . . .
N15 N Uani 0.23369(19) 0.61400(18) 0.25713(9) 1.000 0.0160(7) d . . .
N16 N Uani 0.30604(19) 0.56959(18) 0.33230(9) 1.000 0.0156(7) d . . .
N17 N Uani 0.8358(2) 0.91283(18) 0.30670(9) 1.000 0.0143(7) d . . .
N18 N Uani 0.2626(2) 0.39141(19) 0.20224(9) 1.000 0.0172(7) d . . .
F28 F Uani 0.4349(6) -0.0387(7) 0.0569(2) 0.636(8) 0.064(2) d DUP A 1
F28A F Uani 0.3987(7) -0.0808(10) 0.0366(6) 0.364(8) 0.071(4) d DUP A 2
F29 F Uani 0.6255(4) 0.0693(6) 0.0373(2) 0.636(8) 0.0868(19) d DUP A 1
F29A F Uani 0.5607(11) 0.0903(7) 0.0547(4) 0.364(8) 0.079(3) d DUP A 2
F30 F Uani 0.5270(8) -0.1104(6) -0.0026(3) 0.636(8) 0.098(3) d DUP A 1
F30A F Uani 0.5818(8) -0.0629(10) 0.0176(4) 0.364(8) 0.055(3) d DUP A 2
C1 C Uani 0.7043(2) 0.7175(2) 0.35528(10) 1.000 0.0137(8) d . . .
C2 C Uani 0.7112(2) 0.6925(2) 0.44880(11) 1.000 0.0184(8) d . . .
C3 C Uani 0.7373(2) 0.6115(2) 0.42215(11) 1.000 0.0198(8) d . . .
C4 C Uani 0.7508(2) 0.5526(2) 0.32023(11) 1.000 0.0176(8) d . . .
C5 C Uani 0.7791(2) 0.7024(2) 0.25061(10) 1.000 0.0144(8) d . . .
C6 C Uani 0.8620(2) 0.5770(2) 0.23200(11) 1.000 0.0195(9) d . . .
C7 C Uani 0.8829(2) 0.6469(2) 0.18920(12) 1.000 0.0204(9) d . . .
C8 C Uani 0.8540(2) 0.8280(2) 0.17035(11) 1.000 0.0182(8) d . . .
C9 C Uani 0.6811(2) 0.8480(2) 0.21382(10) 1.000 0.0139(8) d . . .
C10 C Uani 0.7242(2) 0.9211(2) 0.12887(11) 1.000 0.0186(8) d . . .
C11 C Uani 0.6341(2) 0.9448(2) 0.14658(11) 1.000 0.0190(8) d . . .
C12 C Uani 0.5090(2) 0.8981(2) 0.23068(10) 1.000 0.0170(8) d . . .
C13 C Uani 0.6017(2) 0.8588(2) 0.31845(10) 1.000 0.0134(8) d . . .
C14 C Uani 0.5049(2) 0.9740(2) 0.33127(11) 1.000 0.0171(8) d . . .
C15 C Uani 0.5455(2) 0.9595(2) 0.38297(11) 1.000 0.0184(8) d . . .
C16 C Uani 0.6783(2) 0.8663(2) 0.41966(10) 1.000 0.0167(8) d . . .
C17 C Uani 0.4268(2) 0.4319(2) 0.29131(11) 1.000 0.0157(8) d . . .
C18 C Uani 0.4273(3) 0.3627(2) 0.37696(12) 1.000 0.0229(9) d . . .
C19 C Uani 0.4544(3) 0.2957(2) 0.33975(12) 1.000 0.0246(9) d . . .
C20 C Uani 0.4623(3) 0.2805(2) 0.23336(11) 1.000 0.0231(9) d . . .
C21 C Uani 0.4976(2) 0.4603(2) 0.18354(11) 1.000 0.0171(8) d . . .
C22 C Uani 0.5670(3) 0.3366(3) 0.14405(13) 1.000 0.0296(10) d . . .
C23 C Uani 0.5818(3) 0.4188(3) 0.10811(13) 1.000 0.0281(10) d . . .
C24 C Uani 0.5470(2) 0.6012(2) 0.10860(11) 1.000 0.0213(9) d . . .
C25 C Uani 0.3843(2) 0.6015(2) 0.16755(11) 1.000 0.0163(8) d . . .
C26 C Uani 0.3998(3) 0.6894(2) 0.08628(11) 1.000 0.0239(9) d . . .
C27 C Uani 0.3085(3) 0.6981(2) 0.11170(11) 1.000 0.0238(9) d . . .
C28 C Uani 0.1975(2) 0.6158(2) 0.19728(11) 1.000 0.0189(8) d . . .
C29 C Uani 0.3158(2) 0.5757(2) 0.27618(11) 1.000 0.0155(8) d . . .
C30 C Uani 0.1710(2) 0.6298(2) 0.30166(11) 1.000 0.0210(9) d . . .
C31 C Uani 0.2169(2) 0.6031(2) 0.34877(12) 1.000 0.0202(9) d . . .
C32 C Uani 0.3877(2) 0.5432(2) 0.37105(11) 1.000 0.0169(8) d . . .
C33 C Uani 0.9232(2) 0.9958(2) 0.31923(11) 1.000 0.0172(8) d . . .
C34 C Uani 1.0343(3) 1.1024(2) 0.33476(12) 1.000 0.0260(9) d . . .
C35 C Uani 0.1712(2) 0.3206(2) 0.18234(11) 1.000 0.0175(8) d . . .
C36 C Uani 0.0551(2) 0.2332(2) 0.15644(12) 1.000 0.0270(9) d . . .
P3 P Uani 0.20617(6) -0.04580(6) 0.22841(3) 1.000 0.0197(2) d . . .
F19 F Uani 0.36556(16) 0.44643(17) 0.01287(8) 1.000 0.0465(6) d . . .
F20 F Uani 0.09412(17) 0.24644(17) 0.01141(8) 1.000 0.0522(7) d . . .
F21 F Uani 0.2637(7) 0.2572(5) -0.0259(3) 0.739(19) 0.0527(16) d UP B 3
F21A F Uani 0.205(2) 0.360(2) -0.0535(10) 0.261(19) 0.069(5) d UP B 4
F22 F Uani 0.1947(9) 0.3900(8) -0.0435(4) 0.739(19) 0.078(3) d UP B 3
F22A F Uani 0.1772(17) 0.4394(19) 0.0254(12) 0.261(19) 0.077(5) d UP B 4
F23 F Uani 0.1966(6) 0.4293(5) 0.0535(4) 0.739(19) 0.061(2) d UP B 3
F23A F Uani 0.2693(18) 0.348(2) 0.0726(6) 0.261(19) 0.070(4) d UP B 4
F24 F Uani 0.2629(7) 0.2935(8) 0.0684(3) 0.739(19) 0.0512(18) d UP B 3
F24A F Uani 0.288(2) 0.2679(16) -0.0083(10) 0.261(19) 0.060(5) d UP B 4
F1 F Uani 0.65890(16) 0.15326(15) 0.24051(9) 1.000 0.0463(7) d . . .
F2 F Uani 0.9378(2) 0.31616(18) 0.28219(11) 1.000 0.0712(9) d . . .
F3 F Uani 0.83613(16) 0.13678(14) 0.23627(8) 1.000 0.0352(6) d . . .
F4 F Uani 0.8177(2) 0.29225(18) 0.20244(9) 1.000 0.0586(8) d . . .
P5 P Uani 0.00000 0.00000 0.50000 1.000 0.0196(3) d SP . .
F5 F Uani 0.7594(2) 0.33212(17) 0.28625(11) 1.000 0.0718(10) d . . .
F6 F Uani 0.7809(2) 0.17657(19) 0.32016(8) 1.000 0.0583(8) d . . .
F7 F Uani 0.75654(15) 0.37294(15) 0.51342(7) 1.000 0.0377(6) d . . .
F8 F Uani 0.49467(17) 0.18203(18) 0.46057(8) 1.000 0.0516(7) d . . .
F9 F Uani 0.57414(19) 0.37232(17) 0.49314(7) 1.000 0.0450(7) d . . .
F10 F Uani 0.59126(15) 0.24266(15) 0.55008(7) 1.000 0.0340(6) d . . .
F11 F Uani 0.68024(18) 0.18216(16) 0.48157(8) 1.000 0.0463(7) d . . .
F12 F Uani 0.66170(17) 0.31260(17) 0.42489(7) 1.000 0.0424(7) d . . .
F13 F Uani 0.09130(14) -0.10338(14) 0.26449(7) 1.000 0.0299(6) d . . .
F14 F Uani 0.32215(14) 0.01155(13) 0.19281(7) 1.000 0.0286(5) d . . .
F15 F Uani 0.28084(14) 0.04634(13) 0.28206(7) 1.000 0.0281(5) d . . .
F16 F Uani 0.25753(14) -0.13525(13) 0.25113(7) 1.000 0.0271(5) d . . .
F17 F Uani 0.13304(14) -0.13798(14) 0.17522(7) 1.000 0.0298(5) d . . .
F18 F Uani 0.15633(15) 0.04432(14) 0.20646(7) 1.000 0.0327(6) d . . .
F25 F Uani 0.12977(13) 0.07917(13) 0.47793(7) 1.000 0.0261(5) d . . .
F26 F Uani 0.05378(14) -0.08614(13) 0.52408(7) 1.000 0.0275(5) d . . .
F27 F Uani 0.04159(14) 0.07762(13) 0.56004(6) 1.000 0.0256(5) d . . .
N19 N Uani 0.0094(3) 0.6772(3) 0.39628(13) 1.000 0.0483(11) d . . .
C37 C Uani 0.0892(3) 0.7677(3) 0.40106(13) 1.000 0.0324(11) d . . .
C38 C Uani 0.1946(3) 0.8819(3) 0.40629(14) 1.000 0.0359(11) d . . .
N20 N Uani 0.1704(3) 0.3507(2) 0.42616(11) 1.000 0.0355(9) d . . .
C39 C Uani 0.0795(3) 0.3526(2) 0.43248(12) 1.000 0.0289(10) d . . .
C40 C Uani -0.0372(3) 0.3537(3) 0.44058(16) 1.000 0.0485(14) d . . .
N21 N Uani -0.0161(3) -0.0074(2) 0.07748(11) 1.000 0.0327(9) d . . .
C41 C Uani 0.0708(3) -0.0062(3) 0.06284(12) 1.000 0.0278(10) d . . .
C42 C Uani 0.1829(3) -0.0045(3) 0.04380(16) 1.000 0.0477(12) d . . .
H2 H Uiso 0.70750 0.70360 0.48860 1.000 0.0220 c RU . .
H3 H Uiso 0.75500 0.55360 0.43930 1.000 0.0240 c RU . .
H4A H Uiso 0.80740 0.52190 0.33630 1.000 0.0210 c RU . .
H4B H Uiso 0.67140 0.48470 0.30850 1.000 0.0210 c RU . .
H6 H Uiso 0.88550 0.51480 0.23560 1.000 0.0230 c RU . .
H7 H Uiso 0.92470 0.64430 0.15690 1.000 0.0250 c RU . .
H8A H Uiso 0.92930 0.89470 0.18790 1.000 0.0220 c RU . .
H8B H Uiso 0.86690 0.81180 0.13050 1.000 0.0220 c RU . .
H10 H Uiso 0.76160 0.94140 0.09440 1.000 0.0220 c RU . .
H11 H Uiso 0.59500 0.98490 0.12690 1.000 0.0230 c RU . .
H12A H Uiso 0.48790 0.96220 0.21970 1.000 0.0200 c RU . .
H12B H Uiso 0.43620 0.82260 0.22050 1.000 0.0200 c RU . .
H14 H Uiso 0.46030 1.01830 0.32310 1.000 0.0200 c RU . .
H15 H Uiso 0.53600 0.99200 0.41850 1.000 0.0220 c RU . .
H16A H Uiso 0.76050 0.93310 0.42470 1.000 0.0200 c RU . .
H16B H Uiso 0.64050 0.86240 0.45590 1.000 0.0200 c RU . .
H18 H Uiso 0.42140 0.35500 0.41660 1.000 0.0280 c RU . .
H19 H Uiso 0.47100 0.23080 0.34790 1.000 0.0300 c RU . .
H20A H Uiso 0.51300 0.23800 0.24100 1.000 0.0280 c RU . .
H20B H Uiso 0.37980 0.22190 0.21810 1.000 0.0280 c RU . .
H22 H Uiso 0.58750 0.27230 0.13890 1.000 0.0350 c RU . .
H23 H Uiso 0.61510 0.42450 0.07250 1.000 0.0340 c RU . .
H24A H Uiso 0.54860 0.59170 0.06680 1.000 0.0260 c RU . .
H24B H Uiso 0.62430 0.66810 0.12410 1.000 0.0260 c RU . .
H26 H Uiso 0.42860 0.71930 0.05130 1.000 0.0290 c RU . .
H27 H Uiso 0.25970 0.73510 0.09820 1.000 0.0290 c RU . .
H28A H Uiso 0.16530 0.67530 0.19370 1.000 0.0230 c RU . .
H28B H Uiso 0.13110 0.53820 0.18330 1.000 0.0230 c RU . .
H30 H Uiso 0.10760 0.65470 0.29910 1.000 0.0250 c RU . .
H31 H Uiso 0.19320 0.60640 0.38620 1.000 0.0240 c RU . .
H32A H Uiso 0.35100 0.52210 0.40750 1.000 0.0200 c RU . .
H32B H Uiso 0.46640 0.61380 0.37920 1.000 0.0200 c RU . .
H34A H Uiso 1.05320 1.11200 0.37620 1.000 0.0390 c RU . .
H34B H Uiso 1.02280 1.17010 0.32240 1.000 0.0390 c RU . .
H34C H Uiso 1.10170 1.09690 0.31620 1.000 0.0390 c RU . .
H36A H Uiso 0.05780 0.22580 0.11510 1.000 0.0410 c RU . .
H36B H Uiso -0.00920 0.25700 0.16510 1.000 0.0410 c RU . .
H36C H Uiso 0.03800 0.15740 0.17150 1.000 0.0410 c RU . .
H38A H Uiso 0.19930 0.92330 0.44330 1.000 0.0540 c RU . .
H38B H Uiso 0.18620 0.92820 0.37570 1.000 0.0540 c RU . .
H38C H Uiso 0.26910 0.87090 0.40340 1.000 0.0540 c RU . .
H40A H Uiso -0.05600 0.33880 0.48000 1.000 0.0730 c RU . .
H40B H Uiso -0.10100 0.29240 0.41450 1.000 0.0730 c RU . .
H40C H Uiso -0.03330 0.43060 0.43280 1.000 0.0730 c RU . .
H42A H Uiso 0.22510 -0.02670 0.07430 1.000 0.0720 c RU . .
H42B H Uiso 0.23580 0.07470 0.03410 1.000 0.0720 c RU . .
H42C H Uiso 0.16330 -0.06040 0.01020 1.000 0.0720 c RU . .


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

# 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 1.7272(18) . . yes
Fe1 N17 1.984(2) . . yes
Fe1 C1 1.929(2) . . yes
Fe1 C5 1.924(3) . . yes
Fe1 C9 1.932(2) . . yes
Fe1 C13 1.940(3) . . yes
Fe2 O1 1.7299(18) . . yes
Fe2 N18 1.987(2) . . yes
Fe2 C17 1.931(3) . . yes
Fe2 C21 1.931(3) . . yes
Fe2 C25 1.931(3) . . yes
Fe2 C29 1.929(3) . . yes
P6 F30A 1.567(11) . 2_655 yes
P6 F29A 1.589(9) . . yes
P6 F30A 1.567(11) . . yes
P6 F28 1.594(6) . 2_655 yes
P6 F28 1.594(6) . . yes
P6 F29 1.577(6) . . yes
P6 F30 1.563(8) . . yes
P6 F28A 1.568(12) . . yes
P6 F29 1.577(6) . 2_655 yes
P6 F30 1.563(8) . 2_655 yes
P6 F28A 1.568(12) . 2_655 yes
P6 F29A 1.589(9) . 2_655 yes
P4 F20 1.581(2) . . yes
P4 F21 1.610(7) . . yes
P4 F19 1.605(2) . . yes
P4 F21A 1.59(2) . . yes
P4 F22A 1.58(2) . . yes
P4 F23A 1.475(15) . . yes
P4 F24A 1.52(2) . . yes
P4 F22 1.556(10) . . yes
P4 F23 1.583(8) . . yes
P4 F24 1.622(8) . . yes
P1 F6 1.592(2) . . yes
P1 F5 1.597(3) . . yes
P1 F2 1.585(3) . . yes
P1 F3 1.590(2) . . yes
P1 F1 1.599(2) . . yes
P1 F4 1.584(2) . . yes
N1 C16 1.460(3) . . yes
N1 C1 1.351(3) . . yes
N1 C2 1.390(3) . . yes
N2 C1 1.345(3) . . yes
P2 F7 1.598(2) . . yes
P2 F8 1.591(2) . . yes
P2 F9 1.598(2) . . yes
N2 C3 1.391(3) . . yes
N2 C4 1.462(3) . . yes
P2 F12 1.5900(19) . . yes
P2 F11 1.586(2) . . yes
P2 F10 1.6032(18) . . yes
N3 C6 1.394(4) . . yes
N3 C4 1.459(3) . . yes
N3 C5 1.348(3) . . yes
N4 C5 1.345(3) . . yes
N4 C7 1.389(3) . . yes
N4 C8 1.470(3) . . yes
N5 C8 1.463(4) . . yes
N5 C9 1.347(3) . . yes
N5 C10 1.393(3) . . yes
N6 C11 1.384(3) . . yes
N6 C9 1.345(3) . . yes
N6 C12 1.459(4) . . yes
N7 C12 1.457(3) . . yes
N7 C13 1.345(3) . . yes
N7 C14 1.388(3) . . yes
N8 C16 1.463(3) . . yes
N8 C15 1.391(3) . . yes
N8 C13 1.348(3) . . yes
N9 C17 1.339(3) . . yes
N9 C18 1.392(4) . . yes
N9 C32 1.465(3) . . yes
N10 C17 1.342(3) . . yes
N10 C19 1.391(3) . . yes
N10 C20 1.467(3) . . yes
N11 C21 1.350(3) . . yes
N11 C20 1.465(3) . . yes
N11 C22 1.393(4) . . yes
N12 C21 1.345(3) . . yes
N12 C23 1.392(4) . . yes
N12 C24 1.459(3) . . yes
N13 C26 1.394(4) . . yes
N13 C24 1.464(4) . . yes
N13 C25 1.338(3) . . yes
N14 C27 1.388(3) . . yes
N14 C25 1.353(4) . . yes
N14 C28 1.463(4) . . yes
N15 C29 1.347(4) . . yes
N15 C28 1.459(3) . . yes
N15 C30 1.391(3) . . yes
N16 C31 1.391(4) . . yes
N16 C32 1.463(4) . . yes
N16 C29 1.341(3) . . yes
N17 C33 1.138(3) . . yes
N18 C35 1.141(3) . . yes
C2 C3 1.334(4) . . no
C6 C7 1.341(4) . . no
C10 C11 1.338(4) . . no
C14 C15 1.340(4) . . no
C18 C19 1.339(4) . . no
C22 C23 1.335(5) . . no
C26 C27 1.337(5) . . no
C30 C31 1.337(4) . . no
C33 C34 1.452(4) . . no
C35 C36 1.443(4) . . no
C2 H2 0.9500 . . no
P3 F14 1.6001(19) . . yes
C3 H3 0.9500 . . no
P3 F17 1.5972(18) . . yes
P3 F15 1.6085(18) . . yes
P3 F16 1.6065(18) . . yes
P3 F13 1.5977(19) . . yes
P3 F18 1.5955(19) . . yes
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
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20B 0.9900 . . no
C20 H20A 0.9900 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32B 0.9900 . . no
C32 H32A 0.9900 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
P5 F25 1.6041(16) . . yes
P5 F26 1.6010(17) . . yes
P5 F27 1.6034(14) . . yes
P5 F25 1.6041(16) . 2_556 yes
P5 F26 1.6010(17) . 2_556 yes
P5 F27 1.6034(14) . 2_556 yes
N19 C37 1.135(5) . . yes
C37 C38 1.457(5) . . no
N20 C39 1.136(5) . . yes
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 C40 1.451(6) . . no
N21 C41 1.127(5) . . yes
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C41 C42 1.454(6) . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . 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 N17 178.09(9) . . . yes
O1 Fe1 C1 95.55(9) . . . yes
O1 Fe1 C5 91.72(10) . . . yes
O1 Fe1 C9 93.40(9) . . . yes
O1 Fe1 C13 95.53(10) . . . yes
N17 Fe1 C1 85.93(10) . . . yes
N17 Fe1 C5 87.08(10) . . . yes
N17 Fe1 C9 85.13(10) . . . yes
N17 Fe1 C13 85.67(10) . . . yes
C1 Fe1 C5 89.43(10) . . . yes
C1 Fe1 C9 171.05(10) . . . yes
C1 Fe1 C13 89.62(10) . . . yes
C5 Fe1 C9 90.31(11) . . . yes
C5 Fe1 C13 172.74(10) . . . yes
C9 Fe1 C13 89.51(10) . . . yes
O1 Fe2 N18 177.17(10) . . . yes
O1 Fe2 C17 93.95(9) . . . yes
O1 Fe2 C21 96.38(10) . . . yes
O1 Fe2 C25 95.39(9) . . . yes
O1 Fe2 C29 91.91(10) . . . yes
N18 Fe2 C17 86.28(10) . . . yes
N18 Fe2 C21 86.44(10) . . . yes
N18 Fe2 C25 84.39(10) . . . yes
N18 Fe2 C29 85.27(10) . . . yes
C17 Fe2 C21 89.94(11) . . . yes
C17 Fe2 C25 170.66(10) . . . yes
C17 Fe2 C29 89.29(11) . . . yes
C21 Fe2 C25 89.02(11) . . . yes
C21 Fe2 C29 171.71(10) . . . yes
C25 Fe2 C29 90.40(11) . . . yes
F29 P6 F30 88.4(4) . . . yes
F28 P6 F29 90.9(3) 2_655 . . yes
F29 P6 F29 180.00 . . 2_655 yes
F29 P6 F30 91.6(4) . . 2_655 yes
F28 P6 F30 90.1(4) 2_655 . . yes
F29 P6 F30 91.6(4) 2_655 . . yes
F30 P6 F30 180.00 . . 2_655 yes
F28A P6 F29A 89.1(6) . . . yes
F28A P6 F30A 90.1(6) . . . yes
F28A P6 F28A 180.00 . . 2_655 yes
F28A P6 F29A 90.9(6) . . 2_655 yes
F28A P6 F30A 89.9(6) . . 2_655 yes
F29A P6 F30A 88.6(6) . . . yes
F28A P6 F29A 90.9(6) 2_655 . . yes
F29A P6 F29A 180.00 . . 2_655 yes
F29A P6 F30A 91.5(6) . . 2_655 yes
F28A P6 F30A 89.9(6) 2_655 . . yes
F29A P6 F30A 91.5(6) 2_655 . . yes
F30A P6 F30A 180.00 . . 2_655 yes
F28 P6 F29 89.1(3) 2_655 . 2_655 yes
F28 P6 F30 90.0(4) 2_655 . 2_655 yes
F29 P6 F30 88.4(4) 2_655 . 2_655 yes
F28A P6 F29A 89.1(6) 2_655 . 2_655 yes
F28A P6 F30A 90.1(6) 2_655 . 2_655 yes
F29A P6 F30A 88.6(6) 2_655 . 2_655 yes
F28 P6 F30 90.0(4) . . . yes
F28 P6 F28 180.00 . . 2_655 yes
F28 P6 F29 89.1(3) . . . yes
F28 P6 F30 90.1(4) . . 2_655 yes
F28 P6 F29 90.9(3) . . 2_655 yes
F19 P4 F21 90.3(3) . . . yes
F19 P4 F20 179.79(11) . . . yes
F19 P4 F23A 81.5(9) . . . yes
F19 P4 F24A 82.2(8) . . . yes
F20 P4 F21 89.5(3) . . . yes
F20 P4 F22 91.1(4) . . . yes
F20 P4 F23 90.2(3) . . . yes
F20 P4 F24 87.7(3) . . . yes
F20 P4 F21A 90.2(9) . . . yes
F20 P4 F22A 88.1(8) . . . yes
F20 P4 F23A 98.6(9) . . . yes
F20 P4 F24A 97.6(8) . . . yes
F21 P4 F22 89.0(5) . . . yes
F21 P4 F23 176.0(4) . . . yes
F21 P4 F24 88.3(4) . . . yes
F22 P4 F23 95.0(5) . . . yes
F22 P4 F24 177.0(5) . . . yes
F23 P4 F24 87.7(4) . . . yes
F21A P4 F22A 86.8(14) . . . yes
F21A P4 F23A 171.2(13) . . . yes
F21A P4 F24A 85.9(13) . . . yes
F22A P4 F23A 92.9(14) . . . yes
F22A P4 F24A 170.7(12) . . . yes
F23A P4 F24A 93.5(13) . . . yes
F19 P4 F21A 89.7(9) . . . yes
F19 P4 F22A 92.1(8) . . . yes
F19 P4 F23 90.0(3) . . . yes
F19 P4 F24 92.4(3) . . . yes
F19 P4 F22 88.9(4) . . . yes
F1 P1 F4 90.48(12) . . . yes
F1 P1 F5 88.70(12) . . . yes
F1 P1 F2 179.69(14) . . . yes
F1 P1 F3 90.34(11) . . . yes
F3 P1 F6 89.05(12) . . . yes
F4 P1 F5 89.89(13) . . . yes
F4 P1 F6 179.38(14) . . . yes
F5 P1 F6 90.73(13) . . . yes
F3 P1 F5 179.02(13) . . . yes
F1 P1 F6 89.60(12) . . . yes
F2 P1 F3 89.84(12) . . . yes
F2 P1 F4 89.77(13) . . . yes
F2 P1 F5 91.12(13) . . . yes
F2 P1 F6 90.15(13) . . . yes
F3 P1 F4 90.33(12) . . . yes
Fe1 O1 Fe2 176.34(11) . . . yes
C1 N1 C16 124.9(2) . . . yes
C1 N1 C2 110.2(2) . . . yes
C2 N1 C16 124.0(2) . . . yes
F7 P2 F11 89.79(11) . . . yes
F7 P2 F12 89.90(10) . . . yes
F8 P2 F10 91.03(10) . . . yes
F8 P2 F11 91.79(12) . . . yes
F8 P2 F9 89.46(12) . . . yes
C3 N2 C4 123.9(2) . . . yes
C1 N2 C4 125.5(2) . . . yes
C1 N2 C3 110.5(2) . . . yes
F7 P2 F8 178.42(12) . . . yes
F7 P2 F9 88.97(11) . . . yes
F7 P2 F10 89.09(10) . . . yes
F11 P2 F12 90.28(11) . . . yes
F8 P2 F12 89.95(11) . . . yes
F9 P2 F10 88.88(10) . . . yes
F9 P2 F11 178.74(12) . . . yes
F9 P2 F12 89.92(11) . . . yes
F10 P2 F11 90.90(10) . . . yes
F10 P2 F12 178.44(11) . . . yes
C4 N3 C5 125.7(2) . . . yes
C4 N3 C6 123.6(2) . . . yes
C5 N3 C6 110.3(2) . . . yes
C5 N4 C7 110.8(2) . . . yes
C5 N4 C8 124.9(2) . . . yes
C7 N4 C8 123.3(2) . . . yes
C9 N5 C10 110.4(2) . . . yes
C8 N5 C9 125.4(2) . . . yes
C8 N5 C10 123.9(2) . . . yes
C9 N6 C12 124.4(2) . . . yes
C9 N6 C11 110.6(2) . . . yes
C11 N6 C12 124.6(2) . . . yes
C12 N7 C13 123.9(2) . . . yes
C12 N7 C14 125.2(2) . . . yes
C13 N7 C14 110.7(2) . . . yes
C13 N8 C16 125.0(2) . . . yes
C15 N8 C16 123.3(2) . . . yes
C13 N8 C15 110.7(2) . . . yes
C17 N9 C18 110.6(2) . . . yes
C17 N9 C32 124.3(2) . . . yes
C18 N9 C32 124.8(2) . . . yes
C17 N10 C20 125.2(2) . . . yes
C19 N10 C20 123.8(2) . . . yes
C17 N10 C19 110.4(2) . . . yes
C21 N11 C22 110.8(2) . . . yes
C20 N11 C21 125.0(2) . . . yes
C20 N11 C22 122.7(2) . . . yes
C23 N12 C24 123.7(2) . . . yes
C21 N12 C23 110.9(2) . . . yes
C21 N12 C24 125.3(2) . . . yes
C24 N13 C26 124.1(2) . . . yes
C24 N13 C25 125.4(2) . . . yes
C25 N13 C26 110.5(2) . . . yes
C25 N14 C27 110.3(2) . . . yes
C25 N14 C28 124.8(2) . . . yes
C27 N14 C28 124.2(3) . . . yes
C28 N15 C30 123.7(2) . . . yes
C29 N15 C30 110.3(2) . . . yes
C28 N15 C29 124.9(2) . . . yes
C31 N16 C32 125.2(2) . . . yes
C29 N16 C31 110.8(2) . . . yes
C29 N16 C32 123.7(2) . . . yes
Fe1 N17 C33 177.6(2) . . . yes
Fe2 N18 C35 173.4(2) . . . yes
Fe1 C1 N2 126.86(18) . . . yes
N1 C1 N2 105.4(2) . . . yes
Fe1 C1 N1 127.72(19) . . . yes
N1 C2 C3 107.0(2) . . . yes
N2 C3 C2 106.9(2) . . . yes
N2 C4 N3 113.07(19) . . . yes
Fe1 C5 N3 126.76(18) . . . yes
Fe1 C5 N4 127.54(19) . . . yes
N3 C5 N4 105.4(2) . . . yes
N3 C6 C7 106.8(2) . . . yes
N4 C7 C6 106.7(2) . . . yes
N4 C8 N5 112.0(2) . . . yes
Fe1 C9 N5 128.0(2) . . . yes
Fe1 C9 N6 126.63(19) . . . yes
N5 C9 N6 105.4(2) . . . yes
N5 C10 C11 106.5(2) . . . yes
N6 C11 C10 107.1(2) . . . yes
N6 C12 N7 111.9(2) . . . yes
Fe1 C13 N7 126.77(18) . . . yes
N7 C13 N8 105.2(2) . . . yes
Fe1 C13 N8 127.86(19) . . . yes
N7 C14 C15 106.9(2) . . . yes
N8 C15 C14 106.6(2) . . . yes
N1 C16 N8 112.38(19) . . . yes
Fe2 C17 N9 126.51(19) . . . yes
Fe2 C17 N10 127.79(19) . . . yes
N9 C17 N10 105.7(2) . . . yes
N9 C18 C19 106.5(2) . . . yes
N10 C19 C18 106.8(2) . . . yes
N10 C20 N11 112.28(19) . . . yes
Fe2 C21 N12 127.10(19) . . . yes
Fe2 C21 N11 127.80(19) . . . yes
N11 C21 N12 104.9(2) . . . yes
N11 C22 C23 106.7(3) . . . yes
N12 C23 C22 106.8(3) . . . yes
N12 C24 N13 112.3(2) . . . yes
Fe2 C25 N13 127.5(2) . . . yes
Fe2 C25 N14 126.87(19) . . . yes
N13 C25 N14 105.5(2) . . . yes
N13 C26 C27 106.8(2) . . . yes
N14 C27 C26 106.9(3) . . . yes
N14 C28 N15 112.5(2) . . . yes
Fe2 C29 N15 127.68(19) . . . yes
N15 C29 N16 105.4(2) . . . yes
Fe2 C29 N16 126.7(2) . . . yes
N15 C30 C31 107.0(2) . . . yes
N16 C31 C30 106.6(2) . . . yes
N9 C32 N16 110.8(2) . . . yes
N17 C33 C34 179.4(3) . . . yes
N18 C35 C36 178.6(3) . . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 126.00 . . . no
F14 P3 F15 89.59(9) . . . yes
F13 P3 F18 90.31(10) . . . yes
F13 P3 F14 179.35(10) . . . yes
F13 P3 F15 90.07(9) . . . yes
F13 P3 F16 89.80(9) . . . yes
F13 P3 F17 90.17(9) . . . yes
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
F16 P3 F17 89.94(9) . . . yes
F14 P3 F16 89.64(9) . . . yes
F14 P3 F17 90.17(9) . . . yes
F14 P3 F18 90.24(10) . . . yes
F15 P3 F16 89.46(9) . . . yes
F15 P3 F17 179.36(11) . . . yes
F15 P3 F18 89.80(9) . . . yes
F16 P3 F18 179.26(10) . . . yes
F17 P3 F18 90.80(9) . . . yes
N2 C4 H4A 109.00 . . . no
N3 C4 H4A 109.00 . . . no
N3 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
N2 C4 H4B 109.00 . . . no
C7 C6 H6 127.00 . . . no
N3 C6 H6 127.00 . . . no
N4 C7 H7 127.00 . . . no
C6 C7 H7 127.00 . . . no
N5 C8 H8A 109.00 . . . no
N5 C8 H8B 109.00 . . . no
N4 C8 H8B 109.00 . . . no
N4 C8 H8A 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C11 C10 H10 127.00 . . . no
N5 C10 H10 127.00 . . . no
N6 C11 H11 127.00 . . . no
C10 C11 H11 126.00 . . . no
H12A C12 H12B 108.00 . . . no
N6 C12 H12A 109.00 . . . no
N6 C12 H12B 109.00 . . . no
N7 C12 H12A 109.00 . . . no
N7 C12 H12B 109.00 . . . no
C15 C14 H14 127.00 . . . no
N7 C14 H14 127.00 . . . no
C14 C15 H15 127.00 . . . no
N8 C15 H15 127.00 . . . no
N1 C16 H16A 109.00 . . . no
N1 C16 H16B 109.00 . . . no
N8 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N8 C16 H16A 109.00 . . . no
N9 C18 H18 127.00 . . . no
C19 C18 H18 127.00 . . . no
N10 C19 H19 127.00 . . . no
C18 C19 H19 127.00 . . . no
N10 C20 H20A 109.00 . . . no
N10 C20 H20B 109.00 . . . no
N11 C20 H20A 109.00 . . . no
H20A C20 H20B 108.00 . . . no
N11 C20 H20B 109.00 . . . no
C23 C22 H22 127.00 . . . no
N11 C22 H22 127.00 . . . no
N12 C23 H23 127.00 . . . no
C22 C23 H23 127.00 . . . no
N12 C24 H24A 109.00 . . . no
N12 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
N13 C24 H24A 109.00 . . . no
N13 C24 H24B 109.00 . . . no
N13 C26 H26 127.00 . . . no
C27 C26 H26 127.00 . . . no
C26 C27 H27 127.00 . . . no
N14 C27 H27 127.00 . . . no
N15 C28 H28B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
N15 C28 H28A 109.00 . . . no
N14 C28 H28B 109.00 . . . no
N14 C28 H28A 109.00 . . . no
N15 C30 H30 127.00 . . . no
C31 C30 H30 127.00 . . . no
N16 C31 H31 127.00 . . . no
C30 C31 H31 127.00 . . . no
N9 C32 H32A 109.00 . . . no
N9 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N16 C32 H32A 109.00 . . . no
N16 C32 H32B 110.00 . . . no
C33 C34 H34A 109.00 . . . no
H34A C34 H34B 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34B C34 H34C 110.00 . . . no
H34A C34 H34C 110.00 . . . no
C35 C36 H36C 109.00 . . . no
C35 C36 H36B 109.00 . . . no
H36B C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C35 C36 H36A 109.00 . . . no
F25 P5 F26 89.78(8) . . . yes
F25 P5 F27 90.11(8) . . . yes
F25 P5 F25 180.00 . . 2_556 yes
F25 P5 F26 90.22(8) . . 2_556 yes
F25 P5 F27 89.89(8) . . 2_556 yes
F26 P5 F27 89.80(8) . . . yes
F25 P5 F26 90.22(8) 2_556 . . yes
F26 P5 F26 180.00 . . 2_556 yes
F26 P5 F27 90.20(8) . . 2_556 yes
F25 P5 F27 89.89(8) 2_556 . . yes
F26 P5 F27 90.20(8) 2_556 . . yes
F27 P5 F27 180.00 . . 2_556 yes
F25 P5 F26 89.78(8) 2_556 . 2_556 yes
F25 P5 F27 90.11(8) 2_556 . 2_556 yes
F26 P5 F27 89.80(8) 2_556 . 2_556 yes
N19 C37 C38 177.8(4) . . . yes
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
N20 C39 C40 179.4(3) . . . yes
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 110.00 . . . no
N21 C41 C42 179.8(3) . . . yes
C41 C42 H42A 110.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . 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 -108.3(2) . . . . no
O1 Fe1 C1 N2 69.1(2) . . . . no
N17 Fe1 C1 N1 72.9(2) . . . . no
N17 Fe1 C1 N2 -109.7(2) . . . . no
C5 Fe1 C1 N1 160.0(2) . . . . no
C5 Fe1 C1 N2 -22.5(2) . . . . no
C13 Fe1 C1 N1 -12.8(2) . . . . no
C13 Fe1 C1 N2 164.7(2) . . . . no
O1 Fe1 C5 N3 -71.9(2) . . . . no
O1 Fe1 C5 N4 100.8(2) . . . . no
N17 Fe1 C5 N3 109.6(2) . . . . no
N17 Fe1 C5 N4 -77.7(2) . . . . no
C1 Fe1 C5 N3 23.6(2) . . . . no
C1 Fe1 C5 N4 -163.6(2) . . . . no
C9 Fe1 C5 N3 -165.3(2) . . . . no
C9 Fe1 C5 N4 7.4(2) . . . . no
O1 Fe1 C9 N5 -105.2(2) . . . . no
O1 Fe1 C9 N6 75.0(2) . . . . no
N17 Fe1 C9 N5 73.6(2) . . . . no
N17 Fe1 C9 N6 -106.2(2) . . . . no
C5 Fe1 C9 N5 -13.4(2) . . . . no
C5 Fe1 C9 N6 166.7(2) . . . . no
C13 Fe1 C9 N5 159.3(2) . . . . no
C13 Fe1 C9 N6 -20.5(2) . . . . no
O1 Fe1 C13 N7 -74.5(2) . . . . no
O1 Fe1 C13 N8 111.7(2) . . . . no
N17 Fe1 C13 N7 104.0(2) . . . . no
N17 Fe1 C13 N8 -69.8(2) . . . . no
C1 Fe1 C13 N7 -170.0(2) . . . . no
C1 Fe1 C13 N8 16.1(2) . . . . no
C9 Fe1 C13 N7 18.9(2) . . . . no
C9 Fe1 C13 N8 -155.0(2) . . . . no
O1 Fe2 C17 N9 69.0(2) . . . . no
O1 Fe2 C17 N10 -109.9(2) . . . . no
N18 Fe2 C17 N9 -108.2(2) . . . . no
N18 Fe2 C17 N10 72.9(2) . . . . no
C21 Fe2 C17 N9 165.4(2) . . . . no
C21 Fe2 C17 N10 -13.5(2) . . . . no
C29 Fe2 C17 N9 -22.8(2) . . . . no
C29 Fe2 C17 N10 158.2(2) . . . . no
O1 Fe2 C21 N11 108.3(2) . . . . no
O1 Fe2 C21 N12 -77.6(2) . . . . no
N18 Fe2 C21 N11 -72.0(2) . . . . no
N18 Fe2 C21 N12 102.1(2) . . . . no
C17 Fe2 C21 N11 14.3(2) . . . . no
C17 Fe2 C21 N12 -171.6(2) . . . . no
C25 Fe2 C21 N11 -156.4(2) . . . . no
C25 Fe2 C21 N12 17.7(2) . . . . no
O1 Fe2 C25 N13 72.8(2) . . . . no
O1 Fe2 C25 N14 -103.5(2) . . . . no
N18 Fe2 C25 N13 -110.0(2) . . . . no
N18 Fe2 C25 N14 73.7(2) . . . . no
C21 Fe2 C25 N13 -23.5(2) . . . . no
C21 Fe2 C25 N14 160.2(2) . . . . no
C29 Fe2 C25 N13 164.8(2) . . . . no
C29 Fe2 C25 N14 -11.6(2) . . . . no
O1 Fe2 C29 N15 111.0(2) . . . . no
O1 Fe2 C29 N16 -74.2(2) . . . . no
N18 Fe2 C29 N15 -68.8(2) . . . . no
N18 Fe2 C29 N16 106.0(2) . . . . no
C17 Fe2 C29 N15 -155.1(2) . . . . no
C17 Fe2 C29 N16 19.7(2) . . . . no
C25 Fe2 C29 N15 15.6(2) . . . . no
C25 Fe2 C29 N16 -169.7(2) . . . . no
C2 N1 C1 Fe1 177.75(19) . . . . no
C2 N1 C1 N2 -0.1(3) . . . . no
C16 N1 C1 Fe1 -12.8(4) . . . . no
C16 N1 C1 N2 169.4(2) . . . . no
C1 N1 C2 C3 -0.3(3) . . . . no
C16 N1 C2 C3 -169.9(2) . . . . no
C1 N1 C16 N8 38.5(3) . . . . no
C2 N1 C16 N8 -153.4(2) . . . . no
C3 N2 C1 Fe1 -177.43(19) . . . . no
C3 N2 C1 N1 0.5(3) . . . . no
C4 N2 C1 Fe1 -1.6(4) . . . . no
C4 N2 C1 N1 176.3(2) . . . . no
C1 N2 C3 C2 -0.7(3) . . . . no
C4 N2 C3 C2 -176.6(2) . . . . no
C1 N2 C4 N3 31.8(4) . . . . no
C3 N2 C4 N3 -152.9(2) . . . . no
C5 N3 C4 N2 -30.7(3) . . . . no
C6 N3 C4 N2 157.0(2) . . . . no
C4 N3 C5 Fe1 -0.7(4) . . . . no
C4 N3 C5 N4 -174.7(2) . . . . no
C6 N3 C5 Fe1 172.57(18) . . . . no
C6 N3 C5 N4 -1.5(3) . . . . no
C4 N3 C6 C7 174.8(2) . . . . no
C5 N3 C6 C7 1.4(3) . . . . no
C7 N4 C5 Fe1 -172.91(19) . . . . no
C7 N4 C5 N3 1.1(3) . . . . no
C8 N4 C5 Fe1 18.5(4) . . . . no
C8 N4 C5 N3 -167.5(2) . . . . no
C5 N4 C7 C6 -0.3(3) . . . . no
C8 N4 C7 C6 168.5(2) . . . . no
C5 N4 C8 N5 -40.1(3) . . . . no
C7 N4 C8 N5 152.7(2) . . . . no
C9 N5 C8 N4 33.6(3) . . . . no
C10 N5 C8 N4 -153.5(2) . . . . no
C8 N5 C9 Fe1 -6.1(4) . . . . no
C8 N5 C9 N6 173.8(2) . . . . no
C10 N5 C9 Fe1 -179.90(17) . . . . no
C10 N5 C9 N6 0.0(3) . . . . no
C8 N5 C10 C11 -174.2(2) . . . . no
C9 N5 C10 C11 -0.3(3) . . . . no
C11 N6 C9 Fe1 -179.78(17) . . . . no
C11 N6 C9 N5 0.3(3) . . . . no
C12 N6 C9 Fe1 -6.0(3) . . . . no
C12 N6 C9 N5 174.2(2) . . . . no
C9 N6 C11 C10 -0.5(3) . . . . no
C12 N6 C11 C10 -174.3(2) . . . . no
C9 N6 C12 N7 40.1(3) . . . . no
C11 N6 C12 N7 -147.0(2) . . . . no
C13 N7 C12 N6 -41.7(3) . . . . no
C14 N7 C12 N6 143.3(2) . . . . no
C12 N7 C13 Fe1 9.4(4) . . . . no
C12 N7 C13 N8 -175.6(2) . . . . no
C14 N7 C13 Fe1 -174.95(18) . . . . no
C14 N7 C13 N8 0.0(3) . . . . no
C12 N7 C14 C15 176.0(2) . . . . no
C13 N7 C14 C15 0.5(3) . . . . no
C15 N8 C13 Fe1 174.40(18) . . . . no
C15 N8 C13 N7 -0.5(3) . . . . no
C16 N8 C13 Fe1 5.8(4) . . . . no
C16 N8 C13 N7 -169.1(2) . . . . no
C13 N8 C15 C14 0.8(3) . . . . no
C16 N8 C15 C14 169.7(2) . . . . no
C13 N8 C16 N1 -34.8(3) . . . . no
C15 N8 C16 N1 157.9(2) . . . . no
C18 N9 C17 Fe2 -178.1(2) . . . . no
C18 N9 C17 N10 1.0(3) . . . . no
C32 N9 C17 Fe2 -4.2(4) . . . . no
C32 N9 C17 N10 174.9(2) . . . . no
C17 N9 C18 C19 -0.9(3) . . . . no
C32 N9 C18 C19 -174.8(3) . . . . no
C17 N9 C32 N16 40.5(3) . . . . no
C18 N9 C32 N16 -146.5(3) . . . . no
C19 N10 C17 Fe2 178.4(2) . . . . no
C19 N10 C17 N9 -0.8(3) . . . . no
C20 N10 C17 Fe2 -10.3(4) . . . . no
C20 N10 C17 N9 170.6(3) . . . . no
C17 N10 C19 C18 0.2(3) . . . . no
C20 N10 C19 C18 -171.3(3) . . . . no
C17 N10 C20 N11 36.7(4) . . . . no
C19 N10 C20 N11 -153.1(3) . . . . no
C21 N11 C20 N10 -35.7(4) . . . . no
C22 N11 C20 N10 160.0(3) . . . . no
C20 N11 C21 Fe2 8.7(4) . . . . no
C20 N11 C21 N12 -166.5(2) . . . . no
C22 N11 C21 Fe2 174.5(2) . . . . no
C22 N11 C21 N12 -0.6(3) . . . . no
C20 N11 C22 C23 166.8(3) . . . . no
C21 N11 C22 C23 0.6(4) . . . . no
C23 N12 C21 Fe2 -174.7(2) . . . . no
C23 N12 C21 N11 0.5(3) . . . . no
C24 N12 C21 Fe2 9.6(4) . . . . no
C24 N12 C21 N11 -175.2(2) . . . . no
C21 N12 C23 C22 -0.2(4) . . . . no
C24 N12 C23 C22 175.6(3) . . . . no
C21 N12 C24 N13 -37.0(3) . . . . no
C23 N12 C24 N13 147.8(3) . . . . no
C25 N13 C24 N12 30.7(3) . . . . no
C26 N13 C24 N12 -152.2(2) . . . . no
C24 N13 C25 Fe2 2.5(4) . . . . no
C24 N13 C25 N14 179.4(2) . . . . no
C26 N13 C25 Fe2 -174.99(18) . . . . no
C26 N13 C25 N14 2.0(3) . . . . no
C24 N13 C26 C27 -179.0(2) . . . . no
C25 N13 C26 C27 -1.5(3) . . . . no
C27 N14 C25 Fe2 175.27(18) . . . . no
C27 N14 C25 N13 -1.7(3) . . . . no
C28 N14 C25 Fe2 -14.5(3) . . . . no
C28 N14 C25 N13 168.6(2) . . . . no
C25 N14 C27 C26 0.8(3) . . . . no
C28 N14 C27 C26 -169.5(2) . . . . no
C25 N14 C28 N15 39.8(3) . . . . no
C27 N14 C28 N15 -151.3(2) . . . . no
C29 N15 C28 N14 -35.4(3) . . . . no
C30 N15 C28 N14 157.7(2) . . . . no
C28 N15 C29 Fe2 6.3(4) . . . . no
C28 N15 C29 N16 -169.4(2) . . . . no
C30 N15 C29 Fe2 174.61(17) . . . . no
C30 N15 C29 N16 -1.1(3) . . . . no
C28 N15 C30 C31 169.7(2) . . . . no
C29 N15 C30 C31 1.2(3) . . . . no
C31 N16 C29 Fe2 -175.20(17) . . . . no
C31 N16 C29 N15 0.5(3) . . . . no
C32 N16 C29 Fe2 10.8(3) . . . . no
C32 N16 C29 N15 -173.5(2) . . . . no
C29 N16 C31 C30 0.2(3) . . . . no
C32 N16 C31 C30 174.1(2) . . . . no
C29 N16 C32 N9 -43.9(3) . . . . no
C31 N16 C32 N9 143.0(2) . . . . no
N1 C2 C3 N2 0.6(3) . . . . no
N3 C6 C7 N4 -0.6(3) . . . . no
N5 C10 C11 N6 0.5(3) . . . . no
N7 C14 C15 N8 -0.8(3) . . . . no
N9 C18 C19 N10 0.4(4) . . . . no
N11 C22 C23 N12 -0.2(4) . . . . no
N13 C26 C27 N14 0.4(3) . . . . no
N15 C30 C31 N16 -0.9(3) . . . . no


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 172 38 ' '
_platon_squeeze_details          
;
The unit cell contains one molecule of acetonitrile which has been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Tert-butylnitrile was used as 
solvent for crystallization.
;
#===END
