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

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

data_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 1422720'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Fe N9, 2(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 H41 F12 Fe N9 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         897.53
_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'
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                   12.0501(4)
_cell_length_b                   17.2210(5)
_cell_length_c                   20.7696(6)
_cell_angle_alpha                69.987(2)
_cell_angle_beta                 86.127(2)
_cell_angle_gamma                85.440(2)
_cell_volume                     4033.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.3805
_cell_measurement_theta_max      25.3655

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.228
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           60 s per frame
dx                                  40 mm
3233 frames measured in 8 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            107634
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14836
# number of observed reflections (> n sig(I))
_reflns_number_gt                11084
_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)+(0.0540P)²+9.8316P] 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         14836
_refine_ls_number_parameters     1331
_refine_ls_number_restraints     489
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.860
_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
Fe2 Fe Uani 0.31572(4) 0.20154(3) 0.07712(3) 1.000 0.0265(2) d . . .
Fe1 Fe Uani 0.77928(4) 0.31230(3) 0.47822(3) 1.000 0.0244(2) d . . .
P1 P Uani 0.25090(13) 0.20282(12) 0.43686(8) 1.000 0.0709(6) d . . .
P3 P Uani 0.19101(11) 0.64617(8) 0.24715(6) 1.000 0.0470(4) d . . .
P4 P Uani 0.27541(12) 0.02144(10) 0.81204(7) 1.000 0.0691(5) d . . .
N10 N Uani 0.3841(3) 0.1657(2) 0.21132(17) 1.000 0.0386(11) d . . .
N11 N Uani 0.5287(3) 0.1957(2) 0.14416(17) 1.000 0.0372(11) d . . .
N12 N Uani 0.2200(3) 0.1584(2) 0.16684(19) 1.000 0.0387(11) d . . .
N13 N Uani 0.5423(3) 0.2485(2) 0.02150(17) 1.000 0.0342(11) d . . .
N14 N Uani 0.4290(3) 0.2929(2) -0.05900(16) 1.000 0.0308(10) d . . .
N15 N Uani 0.2659(4) 0.3812(3) -0.0946(2) 1.000 0.0601(17) d . . .
N16 N Uani 0.1182(3) 0.1947(2) -0.00264(19) 1.000 0.0427(12) d . . .
N17 N Uani 0.3657(3) 0.0223(2) 0.08788(16) 1.000 0.0270(10) d . . .
N18 N Uani 0.2601(3) 0.3746(2) 0.08063(17) 1.000 0.0329(11) d . . .
C33 C Uani 0.4198(4) 0.1883(2) 0.1446(2) 1.000 0.0347(14) d . . .
C34 C Uani 0.4724(4) 0.1591(3) 0.2527(2) 1.000 0.0487(18) d . . .
C35 C Uani 0.5630(4) 0.1771(3) 0.2109(2) 1.000 0.0474(17) d . . .
C36 C Uani 0.2733(4) 0.1477(3) 0.2251(2) 1.000 0.0412(14) d . . .
C37 C Uani 0.2243(5) 0.1185(3) 0.2894(2) 1.000 0.0517(19) d . . .
C38 C Uani 0.1145(5) 0.0988(3) 0.2955(3) 1.000 0.0592(19) d . . .
C39 C Uani 0.0581(4) 0.1094(3) 0.2373(3) 1.000 0.0545(19) d . . .
C40 C Uani 0.1135(4) 0.1403(3) 0.1745(3) 1.000 0.0475(16) d . . .
C41 C Uani 0.6006(4) 0.2023(3) 0.0836(2) 1.000 0.0411(14) d . . .
C42 C Uani 0.4341(3) 0.2475(2) 0.0095(2) 1.000 0.0296(12) d . . .
C43 C Uani 0.6045(3) 0.2913(2) -0.0381(2) 1.000 0.0366(14) d . . .
C44 C Uani 0.5326(3) 0.3188(3) -0.0877(2) 1.000 0.0379(12) d . . .
C45 C Uani 0.3316(3) 0.3165(3) -0.1003(2) 1.000 0.0350(12) d . . .
C46 C Uani 0.3201(4) 0.2756(3) -0.1441(2) 1.000 0.0441(16) d . . .
C47 C Uani 0.2312(5) 0.3008(4) -0.1859(3) 1.000 0.069(2) d . . .
C48 C Uani 0.1615(5) 0.3651(4) -0.1832(3) 1.000 0.078(3) d . . .
C49 C Uani 0.1784(5) 0.4047(4) -0.1386(3) 1.000 0.0698(19) d . . .
C50 C Uani 0.1970(4) 0.2028(2) 0.0220(2) 1.000 0.0355(12) d . . .
C51 C Uani 0.0145(4) 0.1757(3) -0.0260(3) 1.000 0.0498(17) d . . .
C52 C Uani 0.0458(4) 0.1408(4) -0.0824(3) 1.000 0.066(2) d . . .
C53 C Uani -0.0576(4) 0.2542(4) -0.0503(3) 1.000 0.066(2) d . . .
C54 C Uani -0.0416(5) 0.1133(4) 0.0358(3) 1.000 0.088(3) d . . .
C55 C Uani 0.3512(3) 0.0915(2) 0.08124(19) 1.000 0.0259(11) d . . .
C56 C Uani 0.3664(4) -0.0665(2) 0.1010(2) 1.000 0.0362(14) d . . .
C57 C Uani 0.2632(7) -0.0822(4) 0.0714(4) 0.769(7) 0.067(3) d UP . 3
C57A C Uani 0.339(3) -0.0777(14) 0.0320(15) 0.231(7) 0.070(4) d UP . 4
C58 C Uani 0.4689(8) -0.0925(5) 0.0664(6) 0.769(7) 0.083(3) d UP . 3
C58A C Uani 0.487(2) -0.1020(15) 0.1153(16) 0.231(7) 0.068(4) d UP . 4
C59 C Uani 0.3637(8) -0.1101(5) 0.1776(4) 0.769(7) 0.073(3) d UP . 3
C59A C Uani 0.281(3) -0.0944(16) 0.1534(15) 0.231(7) 0.083(4) d UP . 4
C60 C Uani 0.2777(3) 0.3097(3) 0.07732(19) 1.000 0.0296(12) d . . .
C61 C Uani 0.2508(8) 0.4596(6) 0.0786(6) 0.562(7) 0.0623(19) d DUP . 5
C61A C Uani 0.2386(10) 0.4452(8) 0.1055(6) 0.438(7) 0.061(2) d DUP . 6
C62 C Uani 0.1275(8) 0.4832(10) 0.0725(8) 0.562(7) 0.078(3) d DUP . 5
C62A C Uani 0.1353(10) 0.4979(13) 0.0765(9) 0.438(7) 0.076(3) d DUP . 6
C63 C Uani 0.2949(10) 0.4621(7) 0.1447(5) 0.562(7) 0.076(3) d DUP . 5
C63A C Uani 0.2287(13) 0.4070(8) 0.1836(6) 0.438(7) 0.071(3) d DUP . 6
C64 C Uani 0.3181(9) 0.5114(6) 0.0169(6) 0.562(7) 0.074(3) d DUP . 5
C64A C Uani 0.3418(11) 0.4939(8) 0.0835(8) 0.438(7) 0.078(3) d DUP . 6
F1 F Uani 0.2114(8) 0.2578(7) 0.3583(4) 0.552(14) 0.061(2) d DUP A 1
N1 N Uani 0.9218(3) 0.4291(2) 0.39404(16) 1.000 0.0302(10) d . . .
F1A F Uani 0.2514(11) 0.2511(9) 0.3601(5) 0.448(14) 0.070(3) d DUP A 2
P2 P Uani 0.84859(14) 0.32231(10) 0.15819(7) 1.000 0.0661(6) d D . .
F2 F Uani 0.2766(9) 0.1616(7) 0.5131(4) 0.552(14) 0.076(2) d DUP A 1
N2 N Uani 0.9371(3) 0.3264(2) 0.35833(17) 1.000 0.0355(11) d . . .
F2A F Uani 0.2718(11) 0.1305(8) 0.5152(5) 0.448(14) 0.075(3) d DUP A 2
N3 N Uani 0.8111(2) 0.42382(19) 0.48833(15) 1.000 0.0254(9) d . . .
F3 F Uani 0.1334(8) 0.2497(9) 0.4620(7) 0.552(14) 0.085(3) d DUP A 1
F3A F Uani 0.1606(13) 0.1409(12) 0.4282(9) 0.448(14) 0.073(3) d DUP A 2
F4 F Uani 0.1791(11) 0.1349(10) 0.4379(8) 0.552(14) 0.065(3) d DUP A 1
N4 N Uani 0.8370(3) 0.2019(2) 0.39675(19) 1.000 0.0407(12) d . . .
F4A F Uani 0.3467(11) 0.1323(9) 0.4156(7) 0.448(14) 0.076(4) d DUP A 2
N5 N Uani 0.7196(3) 0.1446(2) 0.4775(2) 1.000 0.0448(12) d . . .
F5 F Uani 0.3556(8) 0.1717(7) 0.4073(6) 0.552(14) 0.072(3) d DUP A 1
F5A F Uani 0.3597(9) 0.2446(9) 0.4461(5) 0.448(14) 0.088(3) d DUP A 2
N6 N Uani 0.7101(3) 0.1021(2) 0.5971(2) 1.000 0.0463(14) d . . .
F6 F Uani 0.3143(9) 0.2849(7) 0.4368(5) 0.552(14) 0.091(3) d DUP A 1
F6A F Uani 0.1741(11) 0.2504(10) 0.4646(8) 0.448(14) 0.086(3) d DUP A 2
N7 N Uani 0.5776(3) 0.29911(19) 0.57685(16) 1.000 0.0288(10) d . . .
N8 N Uani 0.6158(3) 0.3878(2) 0.36550(17) 1.000 0.0321(11) d . . .
N9 N Uani 0.9393(3) 0.2168(2) 0.58950(17) 1.000 0.0316(10) d . . .
C1 C Uani 0.8888(3) 0.3512(2) 0.40752(19) 1.000 0.0280(11) d . . .
C2 C Uani 0.9924(4) 0.4523(3) 0.3352(2) 1.000 0.0418(16) d . . .
C3 C Uani 1.0016(4) 0.3881(3) 0.3135(2) 1.000 0.0458(16) d . . .
C4 C Uani 0.8799(3) 0.4703(2) 0.43868(19) 1.000 0.0280(12) d . . .
C5 C Uani 0.9088(3) 0.5485(2) 0.4341(2) 1.000 0.0332(12) d . . .
C6 C Uani 0.8673(3) 0.5793(3) 0.4843(2) 1.000 0.0352(12) d . . .
C7 C Uani 0.8013(3) 0.5309(2) 0.5379(2) 1.000 0.0331(12) d . . .
C8 C Uani 0.7741(3) 0.4543(2) 0.5377(2) 1.000 0.0297(12) d . . .
C9 C Uani 0.9325(4) 0.2438(3) 0.3568(2) 1.000 0.0445(17) d . . .
C10 C Uani 0.7805(3) 0.2132(2) 0.4526(2) 1.000 0.0320(12) d . . .
C11 C Uani 0.8096(5) 0.1298(4) 0.3879(3) 1.000 0.070(2) d . . .
C12 C Uani 0.7379(5) 0.0940(4) 0.4380(3) 1.000 0.077(3) d . . .
C13 C Uani 0.6544(4) 0.1185(3) 0.5414(3) 1.000 0.0405(14) d . . .
C14 C Uani 0.5424(4) 0.1073(3) 0.5394(3) 1.000 0.0496(17) d . . .
C15 C Uani 0.4854(4) 0.0754(3) 0.6022(3) 1.000 0.0530(19) d . . .
C16 C Uani 0.5397(4) 0.0584(3) 0.6614(3) 1.000 0.0512(17) d . . .
C17 C Uani 0.6512(4) 0.0730(3) 0.6563(3) 1.000 0.0516(17) d . . .
C18 C Uani 0.6557(3) 0.2962(2) 0.54263(18) 1.000 0.0254(11) d . . .
C19 C Uani 0.4766(3) 0.3184(3) 0.6135(2) 1.000 0.0324(12) d . . .
C20 C Uani 0.3776(15) 0.2734(10) 0.6060(8) 0.657(13) 0.044(4) d UP . 11
C20A C Uani 0.387(3) 0.293(2) 0.5816(16) 0.343(13) 0.049(7) d UP . 12
C21 C Uani 0.4496(6) 0.4144(5) 0.5773(5) 0.657(13) 0.040(3) d UP . 11
C21A C Uani 0.4771(15) 0.3988(10) 0.6143(10) 0.343(13) 0.049(4) d UP . 12
C22 C Uani 0.4993(7) 0.3020(7) 0.6867(4) 0.657(13) 0.050(3) d UP . 11
C22A C Uani 0.4948(15) 0.2531(13) 0.6900(9) 0.343(13) 0.052(4) d UP . 12
C23 C Uani 0.6764(3) 0.3614(2) 0.4094(2) 1.000 0.0302(12) d . . .
C24 C Uani 0.5450(4) 0.4094(3) 0.3066(2) 1.000 0.0422(16) d . . .
C25 C Uani 0.5398(4) 0.3307(3) 0.2895(3) 1.000 0.0548(17) d . . .
C26 C Uani 0.4305(4) 0.4370(4) 0.3293(4) 1.000 0.081(3) d . . .
C27 C Uani 0.5995(6) 0.4777(3) 0.2482(3) 1.000 0.071(2) d . . .
C28 C Uani 0.8800(3) 0.2543(2) 0.5471(2) 1.000 0.0294(12) d . . .
C29 C Uani 1.0064(3) 0.1609(3) 0.6439(2) 1.000 0.0343(12) d . . .
C30 C Uani 1.0486(4) 0.0879(3) 0.6209(3) 1.000 0.0514(17) d . . .
C31 C Uani 0.9312(4) 0.1326(3) 0.7079(2) 1.000 0.0480(17) d . . .
C32 C Uani 1.1014(4) 0.2089(3) 0.6524(3) 1.000 0.0535(17) d . . .
F13 F Uani 0.2088(12) 0.7301(7) 0.1954(7) 0.358(10) 0.077(3) d DUP . 9
F13A F Uani 0.3001(7) 0.6505(6) 0.2081(5) 0.642(10) 0.099(3) d DUP . 10
F14 F Uani 0.2054(17) 0.5465(9) 0.2963(10) 0.358(10) 0.071(4) d DUP . 9
F14A F Uani 0.0691(5) 0.6466(4) 0.2903(4) 0.642(10) 0.0585(19) d DUP . 10
F15 F Uani 0.3370(10) 0.6252(8) 0.2359(7) 0.358(10) 0.084(3) d DUP . 9
F15A F Uani 0.2215(12) 0.5625(6) 0.3016(5) 0.642(10) 0.073(2) d DUP . 10
F16 F Uani 0.2238(15) 0.6691(10) 0.3092(6) 0.358(10) 0.077(3) d DUP . 9
F16A F Uani 0.1293(6) 0.6044(3) 0.2036(3) 0.642(10) 0.0608(19) d DUP . 10
F17 F Uani 0.0751(9) 0.6489(8) 0.2561(7) 0.358(10) 0.070(3) d DUP . 9
F17A F Uani 0.1497(8) 0.7371(4) 0.1970(3) 0.642(10) 0.070(2) d DUP . 10
F18 F Uani 0.1917(14) 0.6109(8) 0.1839(7) 0.358(10) 0.090(3) d DUP . 9
F18A F Uani 0.2339(7) 0.6946(5) 0.2933(4) 0.642(10) 0.065(2) d DUP . 10
F19 F Uani 0.4037(3) -0.0120(3) 0.8155(3) 0.821(8) 0.0562(14) d DUP . 13
F19A F Uani 0.4045(11) -0.0100(13) 0.8284(12) 0.179(8) 0.048(5) d DUP . 14
F20 F Uani 0.1456(4) 0.0484(4) 0.8063(3) 0.821(8) 0.102(2) d DUP . 13
F20A F Uani 0.1566(14) 0.0732(14) 0.8072(11) 0.179(8) 0.084(4) d DUP . 14
F21 F Uani 0.2689(4) 0.0052(4) 0.89057(19) 0.821(8) 0.0790(18) d DUP . 13
F21A F Uani 0.2907(17) 0.0613(15) 0.8814(8) 0.179(8) 0.075(4) d DUP . 14
F22 F Uani 0.2418(3) -0.0737(3) 0.8283(3) 0.821(8) 0.0774(16) d DUP . 13
F22A F Uani 0.2330(15) -0.0514(11) 0.8680(11) 0.179(8) 0.081(4) d DUP . 14
F23 F Uani 0.2821(4) 0.0329(4) 0.7317(2) 0.821(8) 0.0878(18) d DUP . 13
F23A F Uani 0.272(2) 0.0023(14) 0.7544(10) 0.179(8) 0.085(4) d DUP . 14
F24 F Uani 0.3068(5) 0.1118(3) 0.7937(3) 0.821(8) 0.098(2) d DUP . 13
F24A F Uani 0.328(2) 0.1157(11) 0.7668(10) 0.179(8) 0.097(4) d DUP . 14
F7 F Uani 0.9743(3) 0.3056(2) 0.1822(2) 1.000 0.0837(14) d . . .
F8 F Uani 0.7216(4) 0.3378(3) 0.1391(2) 1.000 0.1061(17) d . . .
F9 F Uani 0.8715(5) 0.4099(3) 0.1031(3) 0.832(5) 0.122(2) d DUP B 7
F9A F Uani 0.923(2) 0.3367(16) 0.0849(10) 0.168(5) 0.117(4) d DUP B 8
F10 F Uani 0.8698(6) 0.2777(4) 0.1042(3) 0.832(5) 0.135(3) d DUP B 7
F10A F Uani 0.853(2) 0.2221(11) 0.1632(13) 0.168(5) 0.106(4) d DUP B 8
F11 F Uani 0.8181(4) 0.2384(2) 0.2156(2) 0.832(5) 0.0811(17) d DUP B 7
F11A F Uani 0.7984(19) 0.2973(15) 0.2302(9) 0.168(5) 0.095(4) d DUP B 8
F12 F Uani 0.8233(4) 0.3681(3) 0.2127(2) 0.832(5) 0.0847(17) d DUP B 7
F12A F Uani 0.857(2) 0.4096(11) 0.1486(13) 0.168(5) 0.096(4) d DUP B 8
H34 H Uiso 0.46910 0.14460 0.30120 1.000 0.0580 c RU . .
H35 H Uiso 0.63700 0.17720 0.22410 1.000 0.0570 c RU . .
H37 H Uiso 0.26480 0.11200 0.32890 1.000 0.0620 c RU . .
H38 H Uiso 0.07810 0.07810 0.33950 1.000 0.0720 c RU . .
H39 H Uiso -0.01740 0.09570 0.24050 1.000 0.0650 c RU . .
H40 H Uiso 0.07350 0.14920 0.13440 1.000 0.0570 c RU . .
H41A H Uiso 0.62440 0.14620 0.08290 1.000 0.0490 c RU . .
H41B H Uiso 0.66810 0.23070 0.08520 1.000 0.0490 c RU . .
H43 H Uiso 0.68220 0.29890 -0.04210 1.000 0.0430 c RU . .
H44 H Uiso 0.54900 0.35040 -0.13430 1.000 0.0450 c RU . .
H46 H Uiso 0.37110 0.23130 -0.14590 1.000 0.0530 c RU . .
H47 H Uiso 0.21880 0.27300 -0.21690 1.000 0.0830 c RU . .
H48 H Uiso 0.10050 0.38260 -0.21260 1.000 0.0930 c RU . .
H49 H Uiso 0.12870 0.45000 -0.13760 1.000 0.0840 c RU . .
H52A H Uiso 0.09570 0.09110 -0.06490 1.000 0.0990 c RU . .
H52B H Uiso 0.08380 0.18220 -0.12050 1.000 0.0990 c RU . .
H52C H Uiso -0.02160 0.12640 -0.09860 1.000 0.0990 c RU . .
H53A H Uiso -0.12670 0.24340 -0.06710 1.000 0.0980 c RU . .
H53B H Uiso -0.01790 0.29570 -0.08740 1.000 0.0980 c RU . .
H53C H Uiso -0.07530 0.27510 -0.01220 1.000 0.0980 c RU . .
H54A H Uiso 0.01110 0.06600 0.05580 1.000 0.1320 c RU . .
H54B H Uiso -0.10690 0.09420 0.02130 1.000 0.1320 c RU . .
H54C H Uiso -0.06490 0.13950 0.07000 1.000 0.1320 c RU . .
H57A H Uiso 0.26290 -0.14120 0.07770 0.769(7) 0.1000 c RUP . 3
H57B H Uiso 0.26250 -0.04970 0.02240 0.769(7) 0.1000 c RUP . 3
H57C H Uiso 0.19710 -0.06590 0.09500 0.769(7) 0.1000 c RUP . 3
H57D H Uiso 0.33770 -0.13680 0.03880 0.231(7) 0.1060 c RUP . 4
H57E H Uiso 0.39560 -0.05270 -0.00350 0.231(7) 0.1060 c RUP . 4
H57F H Uiso 0.26550 -0.05040 0.01770 0.231(7) 0.1060 c RUP . 4
H58A H Uiso 0.47360 -0.15280 0.07820 0.769(7) 0.1250 c RUP . 3
H58B H Uiso 0.53510 -0.07550 0.08200 0.769(7) 0.1250 c RUP . 3
H58C H Uiso 0.46500 -0.06610 0.01660 0.769(7) 0.1250 c RUP . 3
H58D H Uiso 0.49300 -0.16040 0.11880 0.231(7) 0.1010 c RUP . 4
H58E H Uiso 0.50890 -0.09720 0.15840 0.231(7) 0.1010 c RUP . 4
H58F H Uiso 0.53740 -0.07080 0.07770 0.231(7) 0.1010 c RUP . 4
H59A H Uiso 0.35660 -0.16950 0.18770 0.769(7) 0.1090 c RUP . 3
H59B H Uiso 0.29990 -0.08750 0.19880 0.769(7) 0.1090 c RUP . 3
H59C H Uiso 0.43280 -0.10180 0.19600 0.769(7) 0.1090 c RUP . 3
H59D H Uiso 0.20850 -0.07130 0.13500 0.231(7) 0.1250 c RUP . 4
H59E H Uiso 0.29450 -0.07600 0.19180 0.231(7) 0.1250 c RUP . 4
H59F H Uiso 0.28260 -0.15500 0.16940 0.231(7) 0.1250 c RUP . 4
H62A H Uiso 0.11210 0.53780 0.07720 0.562(7) 0.1170 c RUP . 5
H62B H Uiso 0.08590 0.44210 0.10880 0.562(7) 0.1170 c RUP . 5
H62C H Uiso 0.10450 0.48500 0.02760 0.562(7) 0.1170 c RUP . 5
H62D H Uiso 0.13830 0.55280 0.08030 0.438(7) 0.1130 c RUP . 6
H62E H Uiso 0.06910 0.47150 0.10220 0.438(7) 0.1130 c RUP . 6
H62F H Uiso 0.13130 0.50350 0.02810 0.438(7) 0.1130 c RUP . 6
H63A H Uiso 0.29070 0.51940 0.14400 0.562(7) 0.1140 c RUP . 5
H63B H Uiso 0.37260 0.44000 0.14880 0.562(7) 0.1140 c RUP . 5
H63C H Uiso 0.24990 0.42850 0.18390 0.562(7) 0.1140 c RUP . 5
H63D H Uiso 0.21330 0.45100 0.20340 0.438(7) 0.1070 c RUP . 6
H63E H Uiso 0.29880 0.37610 0.20060 0.438(7) 0.1070 c RUP . 6
H63F H Uiso 0.16780 0.36940 0.19680 0.438(7) 0.1070 c RUP . 6
H64A H Uiso 0.30810 0.56980 0.01330 0.562(7) 0.1110 c RUP . 5
H64B H Uiso 0.29270 0.50500 -0.02470 0.562(7) 0.1110 c RUP . 5
H64C H Uiso 0.39710 0.49320 0.02210 0.562(7) 0.1110 c RUP . 5
H64D H Uiso 0.32950 0.54600 0.09280 0.438(7) 0.1160 c RUP . 6
H64E H Uiso 0.35780 0.50570 0.03430 0.438(7) 0.1160 c RUP . 6
H64F H Uiso 0.40520 0.46140 0.10910 0.438(7) 0.1160 c RUP . 6
H2 H Uiso 1.02660 0.50340 0.31500 1.000 0.0500 c RU . .
H3 H Uiso 1.04450 0.38460 0.27440 1.000 0.0550 c RU . .
H5 H Uiso 0.95580 0.57970 0.39740 1.000 0.0400 c RU . .
H6 H Uiso 0.88370 0.63320 0.48230 1.000 0.0430 c RU . .
H7 H Uiso 0.77500 0.54990 0.57440 1.000 0.0400 c RU . .
H8 H Uiso 0.72720 0.42210 0.57400 1.000 0.0360 c RU . .
H9A H Uiso 1.00180 0.21120 0.37520 1.000 0.0540 c RU . .
H9B H Uiso 0.92850 0.24640 0.30870 1.000 0.0540 c RU . .
H11 H Uiso 0.83740 0.10980 0.35220 1.000 0.0840 c RU . .
H12 H Uiso 0.70500 0.04320 0.44550 1.000 0.0920 c RU . .
H14 H Uiso 0.50640 0.12080 0.49730 1.000 0.0600 c RU . .
H15 H Uiso 0.40860 0.06530 0.60390 1.000 0.0640 c RU . .
H16 H Uiso 0.50180 0.03710 0.70490 1.000 0.0610 c RU . .
H17 H Uiso 0.68870 0.06160 0.69760 1.000 0.0620 c RU . .
H20A H Uiso 0.39230 0.21360 0.62820 0.657(13) 0.0660 c RUP . 11
H20B H Uiso 0.36570 0.28560 0.55720 0.657(13) 0.0660 c RUP . 11
H20C H Uiso 0.31100 0.29190 0.62780 0.657(13) 0.0660 c RUP . 11
H20D H Uiso 0.31590 0.29820 0.60570 0.343(13) 0.0740 c RUP . 12
H20E H Uiso 0.40270 0.23500 0.58460 0.343(13) 0.0740 c RUP . 12
H20F H Uiso 0.38360 0.32810 0.53340 0.343(13) 0.0740 c RUP . 12
H21A H Uiso 0.51260 0.44490 0.58130 0.657(13) 0.0600 c RUP . 11
H21B H Uiso 0.38270 0.43200 0.59940 0.657(13) 0.0600 c RUP . 11
H21C H Uiso 0.43690 0.42580 0.52870 0.657(13) 0.0600 c RUP . 11
H21D H Uiso 0.48390 0.43740 0.56710 0.343(13) 0.0730 c RUP . 12
H21E H Uiso 0.54040 0.40310 0.63990 0.343(13) 0.0730 c RUP . 12
H21F H Uiso 0.40750 0.41250 0.63640 0.343(13) 0.0730 c RUP . 12
H22A H Uiso 0.51880 0.24280 0.70900 0.657(13) 0.0750 c RUP . 11
H22B H Uiso 0.43270 0.31810 0.71000 0.657(13) 0.0750 c RUP . 11
H22C H Uiso 0.56140 0.33410 0.68940 0.657(13) 0.0750 c RUP . 11
H22D H Uiso 0.44080 0.26720 0.72240 0.343(13) 0.0780 c RUP . 12
H22E H Uiso 0.57060 0.25550 0.70330 0.343(13) 0.0780 c RUP . 12
H22F H Uiso 0.48390 0.19700 0.69060 0.343(13) 0.0780 c RUP . 12
H25A H Uiso 0.49200 0.34160 0.25070 1.000 0.0820 c RU . .
H25B H Uiso 0.50910 0.28730 0.32940 1.000 0.0820 c RU . .
H25C H Uiso 0.61500 0.31230 0.27750 1.000 0.0820 c RU . .
H26A H Uiso 0.37820 0.44570 0.29300 1.000 0.1210 c RU . .
H26B H Uiso 0.43530 0.48890 0.33830 1.000 0.1210 c RU . .
H26C H Uiso 0.40430 0.39430 0.37120 1.000 0.1210 c RU . .
H27A H Uiso 0.55290 0.49470 0.20830 1.000 0.1070 c RU . .
H27B H Uiso 0.67320 0.45690 0.23600 1.000 0.1070 c RU . .
H27C H Uiso 0.60760 0.52520 0.26290 1.000 0.1070 c RU . .
H30A H Uiso 1.09210 0.04760 0.65710 1.000 0.0770 c RU . .
H30B H Uiso 1.09570 0.10790 0.57890 1.000 0.0770 c RU . .
H30C H Uiso 0.98500 0.06150 0.61200 1.000 0.0770 c RU . .
H31A H Uiso 0.97430 0.09550 0.74600 1.000 0.0720 c RU . .
H31B H Uiso 0.87030 0.10300 0.69980 1.000 0.0720 c RU . .
H31C H Uiso 0.90030 0.18080 0.71940 1.000 0.0720 c RU . .
H32A H Uiso 1.15070 0.17210 0.68710 1.000 0.0800 c RU . .
H32B H Uiso 1.07120 0.25500 0.66690 1.000 0.0800 c RU . .
H32C H Uiso 1.14350 0.23040 0.60850 1.000 0.0800 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
Fe2 N12 2.062(4) . . yes
Fe2 C33 1.888(4) . . yes
Fe2 C42 1.945(4) . . yes
Fe2 C50 1.886(5) . . yes
Fe2 C55 1.883(4) . . yes
Fe2 C60 1.884(5) . . yes
Fe1 C10 1.953(4) . . yes
Fe1 C18 1.904(4) . . yes
Fe1 C23 1.882(4) . . yes
Fe1 C28 1.892(4) . . yes
Fe1 C1 1.885(4) . . yes
Fe1 N3 2.070(3) . . yes
P1 F4 1.503(16) . . yes
P1 F3 1.714(13) . . yes
P1 F1A 1.525(10) . . yes
P1 F2A 1.697(11) . . yes
P1 F3A 1.642(19) . . yes
P1 F4A 1.754(15) . . yes
P1 F5A 1.598(12) . . yes
P1 F5 1.506(11) . . yes
P1 F6 1.659(12) . . yes
P1 F1 1.662(8) . . yes
P1 F2 1.539(8) . . yes
P1 F6A 1.411(16) . . yes
P3 F17A 1.617(7) . . yes
P3 F16A 1.584(6) . . yes
P3 F14 1.672(18) . . yes
P3 F15A 1.532(11) . . yes
P3 F16 1.554(15) . . yes
P3 F17 1.396(11) . . yes
P3 F18 1.624(14) . . yes
P3 F15 1.784(12) . . yes
P3 F18A 1.601(9) . . yes
P3 F13 1.498(13) . . yes
P3 F13A 1.491(9) . . yes
P3 F14A 1.669(7) . . yes
P4 F19 1.604(4) . . yes
P4 F22 1.634(6) . . yes
P4 F23 1.609(4) . . yes
P4 F20 1.596(5) . . yes
P4 F21 1.555(4) . . yes
P4 F22A 1.49(2) . . yes
P4 F23A 1.35(2) . . yes
P4 F24A 1.72(2) . . yes
P4 F21A 1.82(2) . . yes
P4 F24 1.542(6) . . yes
P4 F19A 1.625(15) . . yes
P4 F20A 1.62(2) . . yes
N10 C33 1.354(5) . . yes
N10 C34 1.386(6) . . yes
N10 C36 1.384(6) . . yes
N11 C41 1.455(5) . . yes
N11 C33 1.328(6) . . yes
N11 C35 1.396(5) . . yes
N12 C36 1.358(6) . . yes
N12 C40 1.331(6) . . yes
N13 C42 1.346(5) . . yes
N13 C43 1.406(5) . . yes
N13 C41 1.457(5) . . yes
N14 C42 1.372(5) . . yes
N14 C44 1.385(5) . . yes
N14 C45 1.449(5) . . yes
N15 C45 1.349(7) . . yes
N15 C49 1.386(7) . . yes
N16 C51 1.470(6) . . yes
N16 C50 1.148(6) . . yes
N17 C55 1.152(5) . . yes
N17 C56 1.458(5) . . yes
N18 C60 1.145(6) . . yes
N18 C61A 1.474(15) . . yes
N18 C61 1.445(12) . . yes
C34 C35 1.335(6) . . no
C36 C37 1.366(6) . . no
C37 C38 1.379(9) . . no
C38 C39 1.377(8) . . no
C39 C40 1.376(8) . . no
C43 C44 1.326(5) . . no
C45 C46 1.347(7) . . no
C46 C47 1.372(8) . . no
C47 C48 1.350(10) . . no
C48 C49 1.358(9) . . no
C51 C52 1.504(9) . . no
C51 C54 1.521(8) . . no
C51 C53 1.498(8) . . no
C56 C59 1.508(9) . . no
C56 C57A 1.57(3) . . no
C56 C59A 1.43(3) . . no
C56 C57 1.506(9) . . no
C56 C58A 1.54(3) . . no
C56 C58 1.502(11) . . no
C61 C62 1.511(14) . . no
C61 C63 1.520(15) . . no
C61 C64 1.513(16) . . no
C61A C63A 1.528(17) . . no
C61A C64A 1.512(19) . . no
C61A C62A 1.51(2) . . no
N1 C1 1.360(5) . . yes
N1 C2 1.399(5) . . yes
N1 C4 1.396(5) . . yes
P2 F12A 1.46(2) . . yes
P2 F10 1.560(7) . . yes
N2 C9 1.439(6) . . yes
P2 F12 1.588(5) . . yes
P2 F9A 1.67(2) . . yes
P2 F11 1.578(4) . . yes
P2 F11A 1.506(18) . . yes
N2 C3 1.399(6) . . yes
N2 C1 1.321(5) . . yes
P2 F7 1.600(4) . . yes
P2 F8 1.586(5) . . yes
P2 F9 1.582(6) . . yes
P2 F10A 1.69(2) . . yes
N3 C8 1.340(5) . . yes
N3 C4 1.348(5) . . yes
N4 C9 1.458(6) . . yes
N4 C10 1.369(5) . . yes
N4 C11 1.384(8) . . yes
N5 C12 1.384(8) . . yes
N5 C10 1.368(5) . . yes
N5 C13 1.445(7) . . yes
N6 C13 1.311(7) . . yes
N6 C17 1.336(7) . . yes
N7 C19 1.468(5) . . yes
N7 C18 1.149(5) . . yes
N8 C24 1.464(5) . . yes
N8 C23 1.151(5) . . yes
N9 C28 1.151(5) . . yes
N9 C29 1.453(5) . . yes
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41B 0.9900 . . no
C41 H41A 0.9900 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C53 H53C 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53A 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54A 0.9800 . . no
C57 H57A 0.9800 . . no
C57 H57B 0.9800 . . no
C57 H57C 0.9800 . . no
C57A H57D 0.9800 . . no
C57A H57F 0.9800 . . no
C57A H57E 0.9800 . . no
C58 H58B 0.9800 . . no
C58 H58C 0.9800 . . no
C58 H58A 0.9800 . . no
C58A H58F 0.9800 . . no
C58A H58E 0.9800 . . no
C58A H58D 0.9800 . . no
C59 H59A 0.9800 . . no
C59 H59C 0.9800 . . no
C59 H59B 0.9800 . . no
C59A H59E 0.9800 . . no
C59A H59F 0.9800 . . no
C59A H59D 0.9800 . . no
C62 H62C 0.9800 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62A H62F 0.9800 . . no
C62A H62E 0.9800 . . no
C62A H62D 0.9800 . . no
C63 H63A 0.9800 . . no
C63 H63B 0.9800 . . no
C63 H63C 0.9800 . . no
C63A H63E 0.9800 . . no
C63A H63D 0.9800 . . no
C63A H63F 0.9800 . . no
C64 H64C 0.9800 . . no
C64 H64B 0.9800 . . no
C64 H64A 0.9800 . . no
C64A H64E 0.9800 . . no
C64A H64F 0.9800 . . no
C64A H64D 0.9800 . . no
C2 C3 1.324(7) . . no
C4 C5 1.388(5) . . no
C5 C6 1.373(6) . . no
C6 C7 1.385(6) . . no
C7 C8 1.386(5) . . no
C11 C12 1.317(8) . . no
C13 C14 1.384(7) . . no
C14 C15 1.387(8) . . no
C15 C16 1.363(8) . . no
C16 C17 1.377(7) . . no
C19 C21A 1.391(19) . . no
C19 C22A 1.619(19) . . no
C19 C20 1.518(19) . . no
C19 C21 1.582(11) . . no
C19 C22 1.489(9) . . no
C19 C20A 1.47(4) . . no
C24 C26 1.521(7) . . no
C24 C27 1.525(8) . . no
C24 C25 1.521(8) . . no
C29 C32 1.517(7) . . no
C29 C30 1.531(8) . . no
C29 C31 1.513(6) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20A H20E 0.9800 . . no
C20A H20F 0.9800 . . no
C20A H20D 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C21A H21E 0.9800 . . no
C21A H21F 0.9800 . . no
C21A H21D 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C22A H22F 0.9800 . . no
C22A H22E 0.9800 . . no
C22A H22D 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 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
N12 Fe2 C33 77.72(17) . . . yes
N12 Fe2 C42 164.07(15) . . . yes
N12 Fe2 C50 92.99(17) . . . yes
N12 Fe2 C55 89.42(15) . . . yes
N12 Fe2 C60 87.97(15) . . . yes
C33 Fe2 C42 86.90(17) . . . yes
C33 Fe2 C50 170.24(18) . . . yes
C33 Fe2 C55 89.62(16) . . . yes
C33 Fe2 C60 89.18(16) . . . yes
C42 Fe2 C50 102.57(17) . . . yes
C42 Fe2 C55 94.64(16) . . . yes
C42 Fe2 C60 87.70(16) . . . yes
C50 Fe2 C55 87.30(16) . . . yes
C50 Fe2 C60 93.49(16) . . . yes
C55 Fe2 C60 177.31(16) . . . yes
C1 Fe1 C28 95.97(16) . . . yes
C10 Fe1 C18 101.40(16) . . . yes
C10 Fe1 C23 87.00(16) . . . yes
C10 Fe1 C28 88.46(16) . . . yes
C18 Fe1 C23 87.10(16) . . . yes
C18 Fe1 C28 92.42(16) . . . yes
C23 Fe1 C28 175.24(16) . . . yes
N3 Fe1 C1 78.62(14) . . . yes
N3 Fe1 C10 165.90(14) . . . yes
N3 Fe1 C18 92.70(13) . . . yes
N3 Fe1 C23 93.66(14) . . . yes
N3 Fe1 C28 91.10(14) . . . yes
C1 Fe1 C10 87.42(16) . . . yes
C1 Fe1 C18 168.00(16) . . . yes
C1 Fe1 C23 85.23(16) . . . yes
F5A P1 F6A 96.3(8) . . . yes
F4 P1 F5 97.1(8) . . . yes
F1 P1 F2 171.4(6) . . . yes
F1 P1 F3 83.8(6) . . . yes
F1 P1 F4 89.9(7) . . . yes
F1 P1 F5 90.2(6) . . . yes
F1 P1 F6 87.8(5) . . . yes
F2A P1 F3A 85.7(8) . . . yes
F2A P1 F4A 78.8(6) . . . yes
F2A P1 F5A 88.0(6) . . . yes
F2A P1 F6A 92.1(8) . . . yes
F3A P1 F4A 82.4(8) . . . yes
F3A P1 F5A 166.1(9) . . . yes
F3A P1 F6A 96.3(9) . . . yes
F4A P1 F5A 84.2(7) . . . yes
F4A P1 F6A 170.9(8) . . . yes
F1A P1 F6A 103.1(9) . . . yes
F4 P1 F6 172.3(7) . . . yes
F5 P1 F6 90.3(6) . . . yes
F1A P1 F2A 164.7(7) . . . yes
F1A P1 F3A 90.7(8) . . . yes
F1A P1 F4A 85.9(7) . . . yes
F1A P1 F5A 92.2(6) . . . yes
F3 P1 F6 85.4(6) . . . yes
F2 P1 F3 88.2(6) . . . yes
F2 P1 F4 92.8(7) . . . yes
F2 P1 F5 97.6(6) . . . yes
F2 P1 F6 88.4(6) . . . yes
F3 P1 F4 87.1(8) . . . yes
F3 P1 F5 172.8(7) . . . yes
F13A P3 F14A 177.0(5) . . . yes
F17 P3 F18 93.9(8) . . . yes
F17A P3 F18A 84.9(4) . . . yes
F13A P3 F15A 94.6(6) . . . yes
F13A P3 F16A 95.8(5) . . . yes
F13A P3 F17A 91.4(5) . . . yes
F13A P3 F18A 92.3(5) . . . yes
F14A P3 F15A 87.7(6) . . . yes
F14A P3 F16A 86.1(4) . . . yes
F14 P3 F17 93.2(9) . . . yes
F14 P3 F18 85.0(8) . . . yes
F15 P3 F16 84.8(8) . . . yes
F15 P3 F17 170.3(8) . . . yes
F15 P3 F18 79.9(7) . . . yes
F16 P3 F17 100.8(9) . . . yes
F16 P3 F18 164.1(9) . . . yes
F16A P3 F18A 170.8(4) . . . yes
F14 P3 F16 88.2(9) . . . yes
F13 P3 F14 164.3(9) . . . yes
F13 P3 F15 86.0(7) . . . yes
F13 P3 F16 94.8(8) . . . yes
F13 P3 F17 101.4(8) . . . yes
F13 P3 F18 88.1(7) . . . yes
F14 P3 F15 79.0(8) . . . yes
F15A P3 F16A 92.5(5) . . . yes
F14A P3 F17A 86.2(4) . . . yes
F14A P3 F18A 85.6(4) . . . yes
F16A P3 F17A 90.5(3) . . . yes
F15A P3 F17A 173.0(5) . . . yes
F15A P3 F18A 91.2(5) . . . yes
F19 P4 F22 88.1(3) . . . yes
F19 P4 F21 90.7(3) . . . yes
F19 P4 F20 175.1(3) . . . yes
F22 P4 F23 88.5(3) . . . yes
F22 P4 F24 177.8(3) . . . yes
F19 P4 F23 88.4(3) . . . yes
F19 P4 F24 92.1(3) . . . yes
F20 P4 F21 91.6(3) . . . yes
F20 P4 F22 87.6(3) . . . yes
F20 P4 F23 89.0(3) . . . yes
F20A P4 F24A 85.1(11) . . . yes
F21A P4 F22A 83.8(10) . . . yes
F21A P4 F23A 171.2(12) . . . yes
F21A P4 F24A 79.6(9) . . . yes
F22A P4 F23A 105.0(13) . . . yes
F22A P4 F24A 163.4(10) . . . yes
F23A P4 F24A 91.6(12) . . . yes
F21 P4 F24 93.7(3) . . . yes
F19A P4 F24A 85.1(11) . . . yes
F20A P4 F21A 81.9(10) . . . yes
F23 P4 F24 89.3(3) . . . yes
F19A P4 F20A 161.8(12) . . . yes
F19A P4 F21A 81.3(11) . . . yes
F19A P4 F22A 92.5(11) . . . yes
F19A P4 F23A 97.2(13) . . . yes
F20A P4 F23A 98.4(13) . . . yes
F20 P4 F24 92.1(3) . . . yes
F20A P4 F22A 92.6(11) . . . yes
F21 P4 F23 176.9(4) . . . yes
F21 P4 F22 88.5(3) . . . yes
C33 N10 C36 116.1(4) . . . yes
C33 N10 C34 110.4(4) . . . yes
C34 N10 C36 133.2(3) . . . yes
C33 N11 C41 121.8(3) . . . yes
C35 N11 C41 126.3(4) . . . yes
C33 N11 C35 110.3(3) . . . yes
Fe2 N12 C40 128.3(3) . . . yes
Fe2 N12 C36 115.2(3) . . . yes
C36 N12 C40 116.6(4) . . . yes
C41 N13 C43 119.0(3) . . . yes
C41 N13 C42 128.0(4) . . . yes
C42 N13 C43 112.3(3) . . . yes
C42 N14 C44 111.7(3) . . . yes
C44 N14 C45 120.3(3) . . . yes
C42 N14 C45 128.0(3) . . . yes
C45 N15 C49 114.2(5) . . . yes
C50 N16 C51 172.7(4) . . . yes
C55 N17 C56 171.1(4) . . . yes
C60 N18 C61 172.3(6) . . . yes
C60 N18 C61A 164.0(6) . . . yes
Fe2 C33 N11 135.2(3) . . . yes
Fe2 C33 N10 119.1(3) . . . yes
N10 C33 N11 105.7(4) . . . yes
N10 C34 C35 106.4(4) . . . yes
N11 C35 C34 107.1(4) . . . yes
N10 C36 C37 124.5(4) . . . yes
N12 C36 C37 123.7(5) . . . yes
N10 C36 N12 111.7(3) . . . yes
C36 C37 C38 118.2(5) . . . no
C37 C38 C39 119.5(5) . . . no
C38 C39 C40 118.5(5) . . . no
N12 C40 C39 123.6(5) . . . yes
N11 C41 N13 110.6(4) . . . yes
Fe2 C42 N13 126.8(3) . . . yes
N13 C42 N14 102.8(3) . . . yes
Fe2 C42 N14 130.2(3) . . . yes
N13 C43 C44 106.0(3) . . . yes
N14 C44 C43 107.3(3) . . . yes
N15 C45 C46 126.4(4) . . . yes
N14 C45 N15 116.7(4) . . . yes
N14 C45 C46 116.8(4) . . . yes
C45 C46 C47 116.9(5) . . . no
C46 C47 C48 120.2(6) . . . no
C47 C48 C49 120.1(6) . . . no
N15 C49 C48 122.1(6) . . . yes
Fe2 C50 N16 169.5(4) . . . yes
C52 C51 C54 112.1(5) . . . no
N16 C51 C52 107.4(4) . . . yes
N16 C51 C53 108.0(4) . . . yes
C52 C51 C53 112.2(5) . . . no
C53 C51 C54 110.1(5) . . . no
N16 C51 C54 106.8(4) . . . yes
Fe2 C55 N17 174.2(3) . . . yes
N17 C56 C57A 106.9(10) . . . yes
C58A C56 C59A 119.2(18) . . . no
C57A C56 C59A 112.5(18) . . . no
C57 C56 C59 110.1(5) . . . no
C58 C56 C59 111.9(6) . . . no
C57A C56 C58A 105.9(17) . . . no
N17 C56 C57 107.5(4) . . . yes
N17 C56 C58 108.8(5) . . . yes
N17 C56 C59 108.1(4) . . . yes
N17 C56 C58A 107.3(11) . . . yes
N17 C56 C59A 104.3(12) . . . yes
C57 C56 C58 110.3(6) . . . no
Fe2 C60 N18 175.3(3) . . . yes
N18 C61 C63 108.1(9) . . . yes
N18 C61 C64 108.9(8) . . . yes
C63 C61 C64 110.9(9) . . . no
C62 C61 C64 112.0(10) . . . no
C62 C61 C63 112.7(10) . . . no
N18 C61 C62 103.9(9) . . . yes
C62A C61A C64A 111.4(12) . . . no
N18 C61A C62A 112.5(11) . . . yes
N18 C61A C63A 105.4(10) . . . yes
N18 C61A C64A 104.9(10) . . . yes
C62A C61A C63A 111.9(12) . . . no
C63A C61A C64A 110.4(11) . . . no
C1 N1 C2 110.7(4) . . . yes
C1 N1 C4 116.7(3) . . . yes
C2 N1 C4 132.6(4) . . . yes
F7 P2 F9 93.4(3) . . . yes
F7 P2 F10 94.1(3) . . . yes
F7 P2 F8 176.5(2) . . . yes
F7 P2 F12 87.6(2) . . . yes
F7 P2 F9A 76.9(8) . . . yes
F7 P2 F11 89.2(2) . . . yes
F7 P2 F10A 87.3(8) . . . yes
F7 P2 F11A 94.1(9) . . . yes
F7 P2 F12A 88.5(10) . . . yes
F8 P2 F9 88.7(3) . . . yes
F8 P2 F10 88.7(3) . . . yes
F8 P2 F11 88.6(3) . . . yes
F8 P2 F12 89.7(3) . . . yes
F8 P2 F9A 106.6(8) . . . yes
C1 N2 C3 110.5(4) . . . yes
C1 N2 C9 123.5(3) . . . yes
C3 N2 C9 125.7(4) . . . yes
F8 P2 F12A 91.5(10) . . . yes
F9 P2 F10 92.6(3) . . . yes
F9 P2 F11 175.5(3) . . . yes
F9 P2 F12 87.5(3) . . . yes
F10 P2 F12 178.4(3) . . . yes
F11 P2 F12 89.0(2) . . . yes
F9A P2 F10A 84.9(13) . . . yes
F9A P2 F11A 169.3(12) . . . yes
F9A P2 F12A 88.7(14) . . . yes
F10A P2 F11A 88.9(13) . . . yes
F10A P2 F12A 173.1(13) . . . yes
F11A P2 F12A 96.9(14) . . . yes
F10 P2 F11 90.9(3) . . . yes
F8 P2 F10A 93.0(9) . . . yes
F8 P2 F11A 82.5(9) . . . yes
Fe1 N3 C4 114.5(2) . . . yes
Fe1 N3 C8 128.7(2) . . . yes
C4 N3 C8 116.9(3) . . . yes
C9 N4 C10 129.4(4) . . . yes
C9 N4 C11 117.9(4) . . . yes
C10 N4 C11 111.4(4) . . . yes
C10 N5 C12 111.7(4) . . . yes
C10 N5 C13 126.8(4) . . . yes
C12 N5 C13 121.0(4) . . . yes
C13 N6 C17 115.7(4) . . . yes
C18 N7 C19 169.9(4) . . . yes
C23 N8 C24 170.6(4) . . . yes
C28 N9 C29 173.1(4) . . . yes
C35 C34 H34 127.00 . . . no
N10 C34 H34 127.00 . . . no
N11 C35 H35 126.00 . . . no
C34 C35 H35 126.00 . . . no
C36 C37 H37 121.00 . . . no
C38 C37 H37 121.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C40 C39 H39 121.00 . . . no
C38 C39 H39 121.00 . . . no
C39 C40 H40 118.00 . . . no
N12 C40 H40 118.00 . . . no
N13 C41 H41A 109.00 . . . no
N11 C41 H41A 110.00 . . . no
N11 C41 H41B 110.00 . . . no
N13 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C44 C43 H43 127.00 . . . no
N13 C43 H43 127.00 . . . no
N14 C44 H44 126.00 . . . no
C43 C44 H44 126.00 . . . no
C47 C46 H46 122.00 . . . no
C45 C46 H46 122.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C48 C49 H49 119.00 . . . no
N15 C49 H49 119.00 . . . no
C51 C52 H52C 110.00 . . . no
C51 C52 H52B 109.00 . . . no
H52A C52 H52C 110.00 . . . no
H52A C52 H52B 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C51 C52 H52A 109.00 . . . no
C51 C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
H53A C53 H53C 109.00 . . . no
C51 C53 H53B 110.00 . . . no
H53A C53 H53B 110.00 . . . no
C51 C53 H53A 110.00 . . . no
H54A C54 H54B 109.00 . . . no
C51 C54 H54C 109.00 . . . no
C51 C54 H54A 109.00 . . . no
H54A C54 H54C 110.00 . . . no
H54B C54 H54C 110.00 . . . no
C51 C54 H54B 109.00 . . . no
H57A C57 H57B 110.00 . . . no
C56 C57 H57B 109.00 . . . no
C56 C57 H57C 109.00 . . . no
H57A C57 H57C 109.00 . . . no
H57B C57 H57C 109.00 . . . no
C56 C57 H57A 109.00 . . . no
C56 C57A H57E 110.00 . . . no
C56 C57A H57F 109.00 . . . no
C56 C57A H57D 110.00 . . . no
H57D C57A H57E 110.00 . . . no
H57E C57A H57F 109.00 . . . no
H57D C57A H57F 109.00 . . . no
H58A C58 H58B 109.00 . . . no
C56 C58 H58C 109.00 . . . no
H58A C58 H58C 110.00 . . . no
C56 C58 H58B 109.00 . . . no
C56 C58 H58A 109.00 . . . no
H58B C58 H58C 110.00 . . . no
H58D C58A H58F 109.00 . . . no
H58D C58A H58E 109.00 . . . no
C56 C58A H58D 110.00 . . . no
H58E C58A H58F 109.00 . . . no
C56 C58A H58F 110.00 . . . no
C56 C58A H58E 110.00 . . . no
H59A C59 H59C 109.00 . . . no
C56 C59 H59B 109.00 . . . no
H59B C59 H59C 110.00 . . . no
H59A C59 H59B 109.00 . . . no
C56 C59 H59C 109.00 . . . no
C56 C59 H59A 109.00 . . . no
C56 C59A H59F 109.00 . . . no
C56 C59A H59D 110.00 . . . no
H59D C59A H59F 110.00 . . . no
H59D C59A H59E 110.00 . . . no
C56 C59A H59E 109.00 . . . no
H59E C59A H59F 109.00 . . . no
H62A C62 H62B 109.00 . . . no
H62B C62 H62C 109.00 . . . no
C61 C62 H62A 109.00 . . . no
C61 C62 H62B 109.00 . . . no
H62A C62 H62C 110.00 . . . no
C61 C62 H62C 110.00 . . . no
C61A C62A H62F 109.00 . . . no
C61A C62A H62D 110.00 . . . no
H62E C62A H62F 109.00 . . . no
H62D C62A H62F 109.00 . . . no
H62D C62A H62E 109.00 . . . no
C61A C62A H62E 109.00 . . . no
H63B C63 H63C 109.00 . . . no
H63A C63 H63C 109.00 . . . no
C61 C63 H63B 110.00 . . . no
H63A C63 H63B 109.00 . . . no
C61 C63 H63A 109.00 . . . no
C61 C63 H63C 110.00 . . . no
H63D C63A H63F 110.00 . . . no
H63E C63A H63F 110.00 . . . no
C61A C63A H63E 109.00 . . . no
H63D C63A H63E 109.00 . . . no
C61A C63A H63F 109.00 . . . no
C61A C63A H63D 109.00 . . . no
H64A C64 H64B 109.00 . . . no
C61 C64 H64B 110.00 . . . no
C61 C64 H64A 109.00 . . . no
H64A C64 H64C 109.00 . . . no
C61 C64 H64C 110.00 . . . no
H64B C64 H64C 109.00 . . . no
C61A C64A H64E 109.00 . . . no
C61A C64A H64F 109.00 . . . no
C61A C64A H64D 110.00 . . . no
H64D C64A H64F 110.00 . . . no
H64E C64A H64F 109.00 . . . no
H64D C64A H64E 109.00 . . . no
N1 C1 N2 105.3(3) . . . yes
Fe1 C1 N1 117.8(3) . . . yes
Fe1 C1 N2 136.3(3) . . . yes
N1 C2 C3 105.6(4) . . . yes
N2 C3 C2 107.9(4) . . . yes
N1 C4 C5 124.1(3) . . . yes
N1 C4 N3 111.9(3) . . . yes
N3 C4 C5 124.0(3) . . . yes
C4 C5 C6 118.0(4) . . . no
C5 C6 C7 119.2(4) . . . no
C6 C7 C8 119.2(4) . . . no
N3 C8 C7 122.7(3) . . . yes
N2 C9 N4 112.4(4) . . . yes
Fe1 C10 N5 131.5(3) . . . yes
N4 C10 N5 102.5(3) . . . yes
Fe1 C10 N4 125.6(3) . . . yes
N4 C11 C12 107.4(6) . . . yes
N5 C12 C11 107.0(6) . . . yes
N5 C13 N6 115.7(4) . . . yes
N6 C13 C14 125.7(5) . . . yes
N5 C13 C14 118.4(5) . . . yes
C13 C14 C15 116.4(5) . . . no
C14 C15 C16 119.9(5) . . . no
C15 C16 C17 118.0(5) . . . no
N6 C17 C16 124.3(5) . . . yes
Fe1 C18 N7 169.6(3) . . . yes
C20 C19 C22 112.1(7) . . . no
C21 C19 C22 109.1(7) . . . no
C20A C19 C21A 121.2(16) . . . no
C20A C19 C22A 110.1(15) . . . no
C21A C19 C22A 109.7(12) . . . no
N7 C19 C21A 109.8(8) . . . yes
N7 C19 C22A 101.0(7) . . . yes
C20 C19 C21 107.9(8) . . . no
N7 C19 C20 112.5(7) . . . yes
N7 C19 C21 104.8(4) . . . yes
N7 C19 C22 110.2(4) . . . yes
N7 C19 C20A 103.1(14) . . . yes
Fe1 C23 N8 175.8(4) . . . yes
N8 C24 C25 106.2(4) . . . yes
N8 C24 C26 107.0(4) . . . yes
C25 C24 C27 112.1(4) . . . no
N8 C24 C27 107.5(4) . . . yes
C25 C24 C26 110.9(4) . . . no
C26 C24 C27 112.8(5) . . . no
Fe1 C28 N9 177.8(3) . . . yes
C30 C29 C31 111.0(4) . . . no
N9 C29 C30 106.9(4) . . . yes
N9 C29 C31 107.3(3) . . . yes
C30 C29 C32 111.8(4) . . . no
C31 C29 C32 112.3(4) . . . no
N9 C29 C32 107.2(4) . . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
C2 C3 H3 126.00 . . . no
N2 C3 H3 126.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 119.00 . . . no
N3 C8 H8 119.00 . . . no
N2 C9 H9A 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N4 C11 H11 126.00 . . . no
C12 C11 H11 126.00 . . . no
N5 C12 H12 127.00 . . . no
C11 C12 H12 126.00 . . . no
C15 C14 H14 122.00 . . . no
C13 C14 H14 122.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C17 C16 H16 121.00 . . . no
C15 C16 H16 121.00 . . . no
C16 C17 H17 118.00 . . . no
N6 C17 H17 118.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
H20D C20A H20E 109.00 . . . no
C19 C20A H20F 109.00 . . . no
H20E C20A H20F 109.00 . . . no
C19 C20A H20D 110.00 . . . no
C19 C20A H20E 109.00 . . . no
H20D C20A H20F 110.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 110.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C19 C21A H21D 109.00 . . . no
H21E C21A H21F 110.00 . . . no
H21D C21A H21F 110.00 . . . no
H21D C21A H21E 109.00 . . . no
C19 C21A H21F 110.00 . . . no
C19 C21A H21E 109.00 . . . no
C19 C22 H22A 109.00 . . . no
C19 C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
C19 C22 H22C 110.00 . . . no
H22B C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22D C22A H22E 110.00 . . . no
H22D C22A H22F 109.00 . . . no
C19 C22A H22F 109.00 . . . no
C19 C22A H22D 109.00 . . . no
H22E C22A H22F 109.00 . . . no
C19 C22A H22E 110.00 . . . no
C24 C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
C24 C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
C24 C25 H25A 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 110.00 . . . no
H27B C27 H27C 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C29 C31 H31A 109.00 . . . no
H31A C31 H31B 109.00 . . . no
C29 C31 H31B 110.00 . . . no
C29 C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
H31A C31 H31C 110.00 . . . no
C29 C32 H32C 109.00 . . . no
C29 C32 H32B 109.00 . . . no
H32B C32 H32C 110.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 110.00 . . . no
C29 C32 H32A 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
C33 Fe2 N12 C36 3.7(3) . . . . no
C33 Fe2 N12 C40 -176.6(4) . . . . no
C50 Fe2 N12 C36 -179.3(3) . . . . no
C50 Fe2 N12 C40 0.4(4) . . . . no
C55 Fe2 N12 C36 93.4(3) . . . . no
C55 Fe2 N12 C40 -86.9(4) . . . . no
C60 Fe2 N12 C36 -85.9(3) . . . . no
C60 Fe2 N12 C40 93.8(4) . . . . no
N12 Fe2 C33 N10 -4.6(3) . . . . no
N12 Fe2 C33 N11 175.2(4) . . . . no
C42 Fe2 C33 N10 171.3(3) . . . . no
C42 Fe2 C33 N11 -8.9(4) . . . . no
C55 Fe2 C33 N10 -94.0(3) . . . . no
C55 Fe2 C33 N11 85.8(4) . . . . no
C60 Fe2 C33 N10 83.6(3) . . . . no
C60 Fe2 C33 N11 -96.7(4) . . . . no
C33 Fe2 C42 N13 8.7(4) . . . . no
C33 Fe2 C42 N14 -164.3(4) . . . . no
C50 Fe2 C42 N13 -169.0(3) . . . . no
C50 Fe2 C42 N14 18.1(4) . . . . no
C55 Fe2 C42 N13 -80.7(4) . . . . no
C55 Fe2 C42 N14 106.4(4) . . . . no
C60 Fe2 C42 N13 98.0(4) . . . . no
C60 Fe2 C42 N14 -75.0(4) . . . . no
C28 Fe1 N3 C4 102.4(3) . . . . no
C28 Fe1 N3 C8 -76.4(3) . . . . no
N3 Fe1 C1 N1 -6.9(3) . . . . no
N3 Fe1 C1 N2 -176.2(4) . . . . no
C10 Fe1 C1 N1 175.1(3) . . . . no
C10 Fe1 C1 N2 5.7(4) . . . . no
C23 Fe1 C1 N1 87.9(3) . . . . no
C23 Fe1 C1 N2 -81.5(4) . . . . no
C28 Fe1 C1 N1 -96.8(3) . . . . no
C28 Fe1 C1 N2 93.9(4) . . . . no
C1 Fe1 C10 N4 -7.1(3) . . . . no
C1 Fe1 C10 N5 -178.2(4) . . . . no
C18 Fe1 C10 N4 164.7(3) . . . . no
C18 Fe1 C10 N5 -6.4(4) . . . . no
C23 Fe1 C10 N4 78.2(3) . . . . no
C23 Fe1 C10 N5 -92.8(4) . . . . no
C28 Fe1 C10 N4 -103.2(3) . . . . no
C28 Fe1 C10 N5 85.8(4) . . . . no
C18 Fe1 N3 C4 -165.2(3) . . . . no
C1 Fe1 N3 C4 6.5(3) . . . . no
C1 Fe1 N3 C8 -172.3(3) . . . . no
C23 Fe1 N3 C8 103.3(3) . . . . no
C18 Fe1 N3 C8 16.1(3) . . . . no
C23 Fe1 N3 C4 -77.9(3) . . . . no
C34 N10 C33 N11 0.0(5) . . . . no
C34 N10 C36 N12 -175.0(5) . . . . no
C36 N10 C33 Fe2 4.9(5) . . . . no
C36 N10 C33 N11 -175.0(4) . . . . no
C33 N10 C34 C35 -0.6(6) . . . . no
C36 N10 C34 C35 173.3(5) . . . . no
C33 N10 C36 N12 -1.4(6) . . . . no
C33 N10 C36 C37 175.3(5) . . . . no
C34 N10 C33 Fe2 179.9(3) . . . . no
C34 N10 C36 C37 1.7(9) . . . . no
C35 N11 C41 N13 -160.9(4) . . . . no
C35 N11 C33 Fe2 -179.3(4) . . . . no
C35 N11 C33 N10 0.5(5) . . . . no
C41 N11 C33 Fe2 -12.9(6) . . . . no
C41 N11 C33 N10 166.9(4) . . . . no
C33 N11 C35 C34 -0.9(6) . . . . no
C41 N11 C35 C34 -166.5(5) . . . . no
C33 N11 C41 N13 34.9(6) . . . . no
C40 N12 C36 N10 178.0(4) . . . . no
C40 N12 C36 C37 1.3(7) . . . . no
Fe2 N12 C40 C39 178.0(4) . . . . no
C36 N12 C40 C39 -2.3(8) . . . . no
Fe2 N12 C36 N10 -2.2(5) . . . . no
Fe2 N12 C36 C37 -179.0(4) . . . . no
C43 N13 C41 N11 153.5(4) . . . . no
C42 N13 C41 N11 -36.6(6) . . . . no
C41 N13 C42 Fe2 13.4(6) . . . . no
C41 N13 C42 N14 -172.2(4) . . . . no
C43 N13 C42 Fe2 -176.1(3) . . . . no
C43 N13 C42 N14 -1.6(4) . . . . no
C41 N13 C43 C44 172.8(4) . . . . no
C42 N13 C43 C44 1.3(5) . . . . no
C44 N14 C45 N15 -98.9(5) . . . . no
C45 N14 C42 Fe2 -2.4(6) . . . . no
C45 N14 C42 N13 -176.6(4) . . . . no
C42 N14 C44 C43 -0.7(5) . . . . no
C45 N14 C44 C43 177.5(4) . . . . no
C42 N14 C45 N15 79.0(6) . . . . no
C42 N14 C45 C46 -105.7(5) . . . . no
C44 N14 C42 Fe2 175.6(3) . . . . no
C44 N14 C42 N13 1.4(5) . . . . no
C44 N14 C45 C46 76.4(6) . . . . no
C49 N15 C45 N14 175.8(4) . . . . no
C49 N15 C45 C46 0.9(7) . . . . no
C45 N15 C49 C48 0.1(8) . . . . no
N10 C34 C35 N11 0.8(6) . . . . no
N10 C36 C37 C38 -176.4(5) . . . . no
N12 C36 C37 C38 0.0(8) . . . . no
C36 C37 C38 C39 -0.3(8) . . . . no
C37 C38 C39 C40 -0.6(8) . . . . no
C38 C39 C40 N12 2.0(8) . . . . no
N13 C43 C44 N14 -0.3(5) . . . . no
N15 C45 C46 C47 -1.8(7) . . . . no
N14 C45 C46 C47 -176.6(4) . . . . no
C45 C46 C47 C48 1.5(8) . . . . no
C46 C47 C48 C49 -0.6(9) . . . . no
C47 C48 C49 N15 -0.2(10) . . . . no
C2 N1 C1 Fe1 -172.6(3) . . . . no
C2 N1 C1 N2 -0.2(4) . . . . no
C4 N1 C1 Fe1 6.5(5) . . . . no
C4 N1 C1 N2 178.9(3) . . . . no
C1 N1 C2 C3 0.0(5) . . . . no
C4 N1 C2 C3 -179.0(4) . . . . no
C1 N1 C4 N3 -0.6(5) . . . . no
C1 N1 C4 C5 177.1(4) . . . . no
C2 N1 C4 N3 178.3(4) . . . . no
C2 N1 C4 C5 -4.0(7) . . . . no
C3 N2 C1 Fe1 170.6(3) . . . . no
C3 N2 C1 N1 0.3(4) . . . . no
C9 N2 C1 Fe1 -15.8(6) . . . . no
C9 N2 C1 N1 174.0(4) . . . . no
C1 N2 C3 C2 -0.4(5) . . . . no
C9 N2 C3 C2 -173.8(4) . . . . no
C1 N2 C9 N4 23.1(6) . . . . no
C3 N2 C9 N4 -164.3(4) . . . . no
Fe1 N3 C4 N1 -4.9(4) . . . . no
Fe1 N3 C4 C5 177.4(3) . . . . no
C8 N3 C4 N1 174.1(3) . . . . no
C8 N3 C4 C5 -3.7(5) . . . . no
Fe1 N3 C8 C7 -179.4(3) . . . . no
C4 N3 C8 C7 1.9(5) . . . . no
C10 N4 C9 N2 -27.6(6) . . . . no
C11 N4 C9 N2 166.6(4) . . . . no
C9 N4 C10 Fe1 21.2(6) . . . . no
C9 N4 C10 N5 -165.6(4) . . . . no
C11 N4 C10 Fe1 -172.3(3) . . . . no
C11 N4 C10 N5 0.9(5) . . . . no
C9 N4 C11 C12 167.1(5) . . . . no
C10 N4 C11 C12 -1.1(6) . . . . no
C12 N5 C10 Fe1 172.2(4) . . . . no
C12 N5 C10 N4 -0.4(5) . . . . no
C13 N5 C10 Fe1 -15.7(6) . . . . no
C13 N5 C10 N4 171.7(4) . . . . no
C10 N5 C12 C11 -0.3(6) . . . . no
C13 N5 C12 C11 -172.9(5) . . . . no
C10 N5 C13 N6 -61.1(6) . . . . no
C10 N5 C13 C14 123.4(5) . . . . no
C12 N5 C13 N6 110.3(6) . . . . no
C12 N5 C13 C14 -65.2(7) . . . . no
C17 N6 C13 N5 -176.0(4) . . . . no
C17 N6 C13 C14 -0.8(8) . . . . no
C13 N6 C17 C16 1.3(8) . . . . no
N1 C2 C3 N2 0.2(5) . . . . no
N1 C4 C5 C6 -175.5(4) . . . . no
N3 C4 C5 C6 2.0(6) . . . . no
C4 C5 C6 C7 1.6(6) . . . . no
C5 C6 C7 C8 -3.3(6) . . . . no
C6 C7 C8 N3 1.5(6) . . . . no
N4 C11 C12 N5 0.8(7) . . . . no
N5 C13 C14 C15 174.6(5) . . . . no
N6 C13 C14 C15 -0.4(9) . . . . no
C13 C14 C15 C16 1.2(8) . . . . no
C14 C15 C16 C17 -0.7(8) . . . . no
C15 C16 C17 N6 -0.6(9) . . . . no




#===END
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1422721'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Fe N8, 2(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            'C26 H28 F12 Fe N8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         798.35
_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'
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           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   19.1865(9)
_cell_length_b                   10.7359(4)
_cell_length_c                   15.8045(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.406(2)
_cell_angle_gamma                90
_cell_volume                     3211.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.1519
_cell_measurement_theta_max      25.3735

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           60 s per frame
dx                                  38 mm
1439 frames measured in 2 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            43083
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5841
# number of observed reflections (> n sig(I))
_reflns_number_gt                4193
_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)+(0.0322P)²+6.5078P] 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         5841
_refine_ls_number_parameters     480
_refine_ls_number_restraints     42
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.071

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

# 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 0.21963(3) 0.25857(4) 0.28245(3) 1.000 0.0212(2) d . . .
P1 P Uani -0.07768(6) 0.20085(13) 0.36322(7) 1.000 0.0484(4) d . . .
P2 P Uani 0.35355(5) 0.68693(10) 0.41543(7) 1.000 0.0334(3) d . . .
F1 F Uani -0.0460(4) 0.2362(11) 0.4593(3) 0.661(15) 0.086(2) d DUP A 1
N1 N Uani 0.16347(16) 0.1491(3) 0.4146(2) 1.000 0.0333(11) d . . .
F1A F Uani -0.0230(7) 0.1690(18) 0.4541(7) 0.339(15) 0.075(4) d DUP A 2
N2 N Uani 0.19942(17) 0.0018(3) 0.3393(2) 1.000 0.0384(11) d . . .
F2 F Uani -0.0046(5) 0.1778(14) 0.3402(6) 0.661(15) 0.065(3) d DUP A 1
F2A F Uani -0.0080(9) 0.147(3) 0.3169(10) 0.339(15) 0.056(4) d DUP A 2
F3 F Uani -0.1564(4) 0.2406(9) 0.3863(5) 0.661(15) 0.0524(19) d DUP A 1
N3 N Uani 0.17915(14) 0.3536(3) 0.37896(17) 1.000 0.0238(9) d . . .
F3A F Uani -0.1360(8) 0.223(2) 0.4120(11) 0.339(15) 0.067(4) d DUP A 2
N4 N Uani 0.25197(17) 0.0158(3) 0.2108(2) 1.000 0.0379(11) d . . .
F4 F Uani -0.1157(6) 0.179(2) 0.2658(4) 0.661(15) 0.046(4) d DUP A 1
F4A F Uani -0.1218(12) 0.203(5) 0.2728(9) 0.339(15) 0.040(4) d DUP A 2
F5 F Uani -0.06478(18) 0.3443(3) 0.3449(2) 1.000 0.0870(14) d . . .
N5 N Uani 0.27893(15) 0.1781(3) 0.14328(19) 1.000 0.0291(10) d . . .
F6 F Uani -0.09329(15) 0.0566(3) 0.37824(19) 1.000 0.0738(12) d . . .
N6 N Uani 0.25638(14) 0.3721(3) 0.19192(17) 1.000 0.0212(9) d . . .
N7 N Uani 0.36686(16) 0.2658(3) 0.38177(18) 1.000 0.0263(10) d . . .
N8 N Uani 0.12341(17) 0.2765(3) 0.21928(18) 1.000 0.0278(10) d . . .
C1 C Uani 0.19476(19) 0.1271(3) 0.3450(2) 1.000 0.0303(12) d . . .
C2 C Uani 0.1484(2) 0.0360(5) 0.4522(3) 1.000 0.0488(16) d . . .
C3 C Uani 0.1708(2) -0.0533(4) 0.4056(3) 1.000 0.0517(19) d . . .
C4 C Uani 0.15353(18) 0.2752(4) 0.4335(2) 1.000 0.0314(13) d . . .
C5 C Uani 0.1213(2) 0.3146(5) 0.5006(3) 1.000 0.0447(16) d . . .
C6 C Uani 0.1144(2) 0.4395(5) 0.5124(3) 1.000 0.0534(19) d . . .
C7 C Uani 0.1400(2) 0.5224(4) 0.4580(3) 1.000 0.0455(17) d . . .
C8 C Uani 0.17145(19) 0.4758(4) 0.3916(2) 1.000 0.0324(12) d . . .
C9 C Uani 0.2295(3) -0.0650(4) 0.2738(3) 1.000 0.062(2) d . . .
C10 C Uani 0.24903(18) 0.1416(3) 0.2112(2) 1.000 0.0274(11) d . . .
C11 C Uani 0.2843(2) -0.0238(4) 0.1426(3) 1.000 0.0502(17) d . . .
C12 C Uani 0.3015(2) 0.0754(4) 0.1003(3) 1.000 0.0458(17) d . . .
C13 C Uani 0.28428(18) 0.3070(3) 0.1322(2) 1.000 0.0258(11) d . . .
C14 C Uani 0.3155(2) 0.3612(4) 0.0688(2) 1.000 0.0366(14) d . . .
C15 C Uani 0.3183(2) 0.4889(4) 0.0659(3) 1.000 0.0408(14) d . . .
C16 C Uani 0.2902(2) 0.5570(4) 0.1249(3) 1.000 0.0364(12) d . . .
C17 C Uani 0.25973(18) 0.4969(3) 0.1868(2) 1.000 0.0265(12) d . . .
C18 C Uani 0.30986(19) 0.2628(3) 0.3447(2) 1.000 0.0230(11) d . . .
C19 C Uani 0.44236(19) 0.2701(3) 0.4144(3) 1.000 0.0327(12) d . . .
C20 C Uani 0.4785(2) 0.3401(4) 0.3502(3) 1.000 0.0479(16) d . . .
C21 C Uani 0.4757(3) 0.2670(5) 0.2674(3) 1.000 0.0579(17) d . . .
C22 C Uani 0.5045(3) 0.1357(5) 0.2840(3) 1.000 0.0638(19) d . . .
C23 C Uani 0.4663(2) 0.0671(4) 0.3477(3) 1.000 0.0461(16) d . . .
C24 C Uani 0.4698(2) 0.1387(4) 0.4297(3) 1.000 0.0358(14) d . . .
C25 C Uani 0.0664(2) 0.2984(4) 0.1922(2) 1.000 0.0350(14) d . . .
C26 C Uani -0.0063(2) 0.3322(5) 0.1577(3) 1.000 0.0570(18) d . . .
F7 F Uani 0.27027(12) 0.7119(2) 0.40530(18) 1.000 0.0558(9) d . . .
F8 F Uani 0.43582(12) 0.6627(3) 0.42465(17) 1.000 0.0625(10) d . . .
F9 F Uani 0.33895(13) 0.5410(2) 0.41737(18) 1.000 0.0589(10) d . . .
F10 F Uani 0.34615(14) 0.6848(3) 0.31431(15) 1.000 0.0616(10) d . . .
F11 F Uani 0.36675(13) 0.8336(2) 0.41430(15) 1.000 0.0521(9) d . . .
F12 F Uani 0.35910(14) 0.6930(3) 0.51707(15) 1.000 0.0592(10) d . . .
H2 H Uiso 0.12630 0.02550 0.50130 1.000 0.0590 c RU . .
H3 H Uiso 0.16800 -0.14030 0.41570 1.000 0.0620 c RU . .
H5 H Uiso 0.10440 0.25630 0.53770 1.000 0.0540 c RU . .
H6 H Uiso 0.09210 0.46950 0.55780 1.000 0.0640 c RU . .
H7 H Uiso 0.13610 0.60970 0.46590 1.000 0.0550 c RU . .
H8 H Uiso 0.18820 0.53290 0.35350 1.000 0.0390 c RU . .
H9A H Uiso 0.27050 -0.11440 0.30170 1.000 0.0750 c RU . .
H9B H Uiso 0.19380 -0.12400 0.24440 1.000 0.0750 c RU . .
H11 H Uiso 0.29250 -0.10800 0.12870 1.000 0.0600 c RU . .
H12 H Uiso 0.32440 0.07650 0.05130 1.000 0.0550 c RU . .
H14 H Uiso 0.33450 0.31170 0.02830 1.000 0.0440 c RU . .
H15 H Uiso 0.33970 0.52950 0.02330 1.000 0.0490 c RU . .
H16 H Uiso 0.29150 0.64540 0.12340 1.000 0.0430 c RU . .
H17 H Uiso 0.24030 0.54560 0.22740 1.000 0.0320 c RU . .
H19 H Uiso 0.45010 0.31630 0.47010 1.000 0.0390 c RU . .
H20A H Uiso 0.52840 0.35580 0.37550 1.000 0.0580 c RU . .
H20B H Uiso 0.45510 0.42170 0.33750 1.000 0.0580 c RU . .
H21A H Uiso 0.50370 0.31100 0.22940 1.000 0.0690 c RU . .
H21B H Uiso 0.42620 0.26250 0.23770 1.000 0.0690 c RU . .
H22A H Uiso 0.55560 0.13980 0.30710 1.000 0.0760 c RU . .
H22B H Uiso 0.49860 0.08900 0.22930 1.000 0.0760 c RU . .
H23A H Uiso 0.41630 0.05440 0.32180 1.000 0.0550 c RU . .
H23B H Uiso 0.48820 -0.01580 0.36020 1.000 0.0550 c RU . .
H24A H Uiso 0.51930 0.14160 0.45940 1.000 0.0430 c RU . .
H24B H Uiso 0.44150 0.09500 0.46760 1.000 0.0430 c RU . .
H26A H Uiso -0.02110 0.40170 0.19080 1.000 0.0850 c RU . .
H26B H Uiso -0.03720 0.26050 0.16150 1.000 0.0850 c RU . .
H26C H Uiso -0.00940 0.35710 0.09760 1.000 0.0850 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 N3 2.088(3) . . yes
Fe1 N6 2.088(3) . . yes
Fe1 N8 1.960(3) . . yes
Fe1 C1 1.831(3) . . yes
Fe1 C10 1.836(3) . . yes
Fe1 C18 1.847(4) . . yes
P1 F1A 1.670(12) . . yes
P1 F1 1.587(6) . . yes
P1 F2 1.525(10) . . yes
P1 F3 1.666(8) . . yes
P1 F4 1.610(8) . . yes
P1 F5 1.594(4) . . yes
P1 F6 1.602(3) . . yes
P1 F4A 1.538(16) . . yes
P1 F2A 1.726(19) . . yes
P1 F3A 1.478(16) . . yes
P2 F11 1.595(2) . . yes
P2 F7 1.602(3) . . yes
P2 F8 1.583(3) . . yes
P2 F9 1.593(2) . . yes
P2 F10 1.581(3) . . yes
P2 F12 1.594(3) . . yes
N1 C1 1.357(5) . . yes
N1 C2 1.403(6) . . yes
N1 C4 1.406(5) . . yes
N2 C1 1.352(5) . . yes
N2 C3 1.392(5) . . yes
N2 C9 1.454(6) . . yes
N3 C8 1.339(5) . . yes
N3 C4 1.353(5) . . yes
N4 C11 1.395(5) . . yes
N4 C9 1.439(6) . . yes
N4 C10 1.352(5) . . yes
N5 C13 1.401(5) . . yes
N5 C10 1.355(4) . . yes
N5 C12 1.400(5) . . yes
N6 C17 1.345(5) . . yes
N6 C13 1.353(4) . . yes
N7 C19 1.457(5) . . yes
N7 C18 1.154(5) . . yes
N8 C25 1.132(5) . . yes
C2 C3 1.323(7) . . no
C4 C5 1.379(6) . . no
C5 C6 1.363(8) . . no
C6 C7 1.382(7) . . no
C7 C8 1.387(6) . . no
C11 C12 1.328(6) . . no
C13 C14 1.378(5) . . no
C14 C15 1.373(6) . . no
C15 C16 1.364(6) . . no
C16 C17 1.379(5) . . no
C19 C20 1.518(6) . . no
C19 C24 1.511(5) . . no
C20 C21 1.519(7) . . no
C21 C22 1.521(8) . . no
C22 C23 1.528(7) . . no
C23 C24 1.499(6) . . no
C25 C26 1.458(6) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 1.0000 . . no
C20 H20B 0.9900 . . no
C20 H20A 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23B 0.9900 . . no
C23 H23A 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26A 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
N3 Fe1 N6 115.03(12) . . . yes
N3 Fe1 N8 83.81(12) . . . yes
N3 Fe1 C1 79.71(13) . . . yes
N3 Fe1 C10 166.10(13) . . . yes
N3 Fe1 C18 91.55(13) . . . yes
N6 Fe1 N8 89.37(12) . . . yes
N6 Fe1 C1 165.27(14) . . . yes
N6 Fe1 C10 78.87(13) . . . yes
N6 Fe1 C18 87.63(13) . . . yes
N8 Fe1 C1 92.51(15) . . . yes
N8 Fe1 C10 96.49(14) . . . yes
N8 Fe1 C18 172.82(14) . . . yes
C1 Fe1 C10 86.40(14) . . . yes
C1 Fe1 C18 92.04(15) . . . yes
C10 Fe1 C18 89.33(15) . . . yes
F3 P1 F4 87.8(5) . . . yes
F3 P1 F5 88.0(4) . . . yes
F3 P1 F6 91.0(3) . . . yes
F4 P1 F5 91.5(8) . . . yes
F4 P1 F6 86.2(8) . . . yes
F5 P1 F6 177.59(18) . . . yes
F1A P1 F5 105.1(7) . . . yes
F2A P1 F5 95.3(10) . . . yes
F3A P1 F5 95.3(8) . . . yes
F4A P1 F5 84(2) . . . yes
F1A P1 F6 77.4(7) . . . yes
F2A P1 F6 85.2(10) . . . yes
F3A P1 F6 84.4(8) . . . yes
F4A P1 F6 93.7(19) . . . yes
F1A P1 F2A 82.8(7) . . . yes
F1A P1 F3A 90.4(8) . . . yes
F1A P1 F4A 167.3(18) . . . yes
F2A P1 F3A 168.6(12) . . . yes
F2A P1 F4A 87.6(12) . . . yes
F3A P1 F4A 97.7(11) . . . yes
F1 P1 F5 84.0(4) . . . yes
F1 P1 F6 98.1(4) . . . yes
F2 P1 F3 174.4(7) . . . yes
F2 P1 F4 92.2(6) . . . yes
F1 P1 F2 92.5(5) . . . yes
F1 P1 F3 87.0(4) . . . yes
F1 P1 F4 173.3(8) . . . yes
F2 P1 F5 86.4(6) . . . yes
F2 P1 F6 94.6(6) . . . yes
F7 P2 F8 179.52(16) . . . yes
F7 P2 F11 89.50(13) . . . yes
F7 P2 F9 89.48(13) . . . yes
F7 P2 F10 88.74(15) . . . yes
F10 P2 F12 178.00(17) . . . yes
F11 P2 F12 89.22(15) . . . yes
F8 P2 F10 90.81(15) . . . yes
F8 P2 F11 90.32(16) . . . yes
F8 P2 F12 90.72(15) . . . yes
F9 P2 F10 91.04(16) . . . yes
F9 P2 F11 178.83(15) . . . yes
F7 P2 F12 89.72(15) . . . yes
F8 P2 F9 90.71(16) . . . yes
F10 P2 F11 89.49(15) . . . yes
F9 P2 F12 90.22(16) . . . yes
C1 N1 C4 115.7(3) . . . yes
C2 N1 C4 134.4(3) . . . yes
C1 N1 C2 110.0(3) . . . yes
C1 N2 C9 125.2(3) . . . yes
C3 N2 C9 125.3(3) . . . yes
C1 N2 C3 109.5(3) . . . yes
Fe1 N3 C4 112.3(3) . . . yes
Fe1 N3 C8 130.6(2) . . . yes
C4 N3 C8 117.0(3) . . . yes
C9 N4 C11 124.9(3) . . . yes
C9 N4 C10 125.6(3) . . . yes
C10 N4 C11 109.4(3) . . . yes
C10 N5 C12 111.2(3) . . . yes
C10 N5 C13 115.7(3) . . . yes
C12 N5 C13 133.0(3) . . . yes
C13 N6 C17 116.4(3) . . . yes
Fe1 N6 C13 113.1(2) . . . yes
Fe1 N6 C17 130.4(2) . . . yes
C18 N7 C19 170.4(4) . . . yes
Fe1 N8 C25 169.9(3) . . . yes
Fe1 C1 N1 119.5(2) . . . yes
Fe1 C1 N2 134.8(3) . . . yes
N1 C1 N2 105.7(3) . . . yes
N1 C2 C3 106.5(4) . . . yes
N2 C3 C2 108.4(4) . . . yes
N1 C4 N3 112.8(3) . . . yes
N1 C4 C5 123.5(4) . . . yes
N3 C4 C5 123.7(4) . . . yes
C4 C5 C6 118.2(4) . . . no
C5 C6 C7 119.7(4) . . . no
C6 C7 C8 118.8(4) . . . no
N3 C8 C7 122.6(3) . . . yes
N2 C9 N4 113.2(3) . . . yes
Fe1 C10 N5 120.0(2) . . . yes
Fe1 C10 N4 134.7(3) . . . yes
N4 C10 N5 105.2(3) . . . yes
N4 C11 C12 108.9(4) . . . yes
N5 C12 C11 105.4(4) . . . yes
N5 C13 C14 123.9(3) . . . yes
N5 C13 N6 112.2(3) . . . yes
N6 C13 C14 123.9(3) . . . yes
C13 C14 C15 118.0(3) . . . no
C14 C15 C16 119.4(4) . . . no
C15 C16 C17 119.7(4) . . . no
N6 C17 C16 122.6(3) . . . yes
Fe1 C18 N7 178.4(3) . . . yes
N7 C19 C20 108.4(3) . . . yes
C20 C19 C24 112.6(3) . . . no
N7 C19 C24 109.1(3) . . . yes
C19 C20 C21 111.4(4) . . . no
C20 C21 C22 111.7(4) . . . no
C21 C22 C23 111.1(4) . . . no
C22 C23 C24 111.4(4) . . . no
C19 C24 C23 112.0(4) . . . no
N8 C25 C26 177.6(5) . . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
C2 C3 H3 126.00 . . . no
N2 C3 H3 126.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C8 C7 H7 121.00 . . . no
C6 C7 H7 121.00 . . . no
C7 C8 H8 119.00 . . . no
N3 C8 H8 119.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N2 C9 H9A 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N4 C11 H11 125.00 . . . no
C12 C11 H11 126.00 . . . no
C11 C12 H12 127.00 . . . no
N5 C12 H12 127.00 . . . no
C13 C14 H14 121.00 . . . no
C15 C14 H14 121.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
N6 C17 H17 119.00 . . . no
C16 C17 H17 119.00 . . . no
C20 C19 H19 109.00 . . . no
N7 C19 H19 109.00 . . . no
C24 C19 H19 109.00 . . . no
C21 C20 H20A 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C19 C20 H20B 109.00 . . . no
C21 C20 H20B 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C20 C21 H21A 109.00 . . . no
H21A C21 H21B 108.00 . . . no
C20 C21 H21B 109.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C21 C22 H22A 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
C22 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C19 C24 H24B 109.00 . . . no
C23 C24 H24A 109.00 . . . no
C19 C24 H24A 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C23 C24 H24B 109.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26C 109.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 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
N6 Fe1 N3 C4 177.4(2) . . . . no
N6 Fe1 N3 C8 1.6(3) . . . . no
N8 Fe1 N3 C4 91.0(2) . . . . no
N8 Fe1 N3 C8 -84.8(3) . . . . no
C1 Fe1 N3 C4 -2.7(2) . . . . no
C1 Fe1 N3 C8 -178.5(3) . . . . no
C18 Fe1 N3 C4 -94.5(2) . . . . no
C18 Fe1 N3 C8 89.7(3) . . . . no
N3 Fe1 N6 C13 177.9(2) . . . . no
N3 Fe1 N6 C17 1.8(3) . . . . no
N8 Fe1 N6 C13 -99.2(2) . . . . no
N8 Fe1 N6 C17 84.6(3) . . . . no
C10 Fe1 N6 C13 -2.5(2) . . . . no
C10 Fe1 N6 C17 -178.6(3) . . . . no
C18 Fe1 N6 C13 87.3(2) . . . . no
C18 Fe1 N6 C17 -88.8(3) . . . . no
N3 Fe1 C1 N1 1.9(3) . . . . no
N3 Fe1 C1 N2 -178.7(4) . . . . no
N8 Fe1 C1 N1 -81.4(3) . . . . no
N8 Fe1 C1 N2 98.1(4) . . . . no
C10 Fe1 C1 N1 -177.7(3) . . . . no
C10 Fe1 C1 N2 1.8(4) . . . . no
C18 Fe1 C1 N1 93.1(3) . . . . no
C18 Fe1 C1 N2 -87.4(4) . . . . no
N6 Fe1 C10 N4 177.6(4) . . . . no
N6 Fe1 C10 N5 1.7(3) . . . . no
N8 Fe1 C10 N4 -94.3(4) . . . . no
N8 Fe1 C10 N5 89.8(3) . . . . no
C1 Fe1 C10 N4 -2.2(4) . . . . no
C1 Fe1 C10 N5 -178.1(3) . . . . no
C18 Fe1 C10 N4 89.9(4) . . . . no
C18 Fe1 C10 N5 -86.0(3) . . . . no
C2 N1 C1 Fe1 179.4(3) . . . . no
C2 N1 C1 N2 -0.2(4) . . . . no
C4 N1 C1 Fe1 -0.8(4) . . . . no
C4 N1 C1 N2 179.6(3) . . . . no
C1 N1 C2 C3 0.3(4) . . . . no
C4 N1 C2 C3 -179.5(4) . . . . no
C1 N1 C4 N3 -1.6(4) . . . . no
C1 N1 C4 C5 178.6(4) . . . . no
C2 N1 C4 N3 178.1(4) . . . . no
C2 N1 C4 C5 -1.7(6) . . . . no
C3 N2 C1 Fe1 -179.5(3) . . . . no
C3 N2 C1 N1 0.1(4) . . . . no
C9 N2 C1 Fe1 0.4(6) . . . . no
C9 N2 C1 N1 179.9(4) . . . . no
C1 N2 C3 C2 0.1(5) . . . . no
C9 N2 C3 C2 -179.7(4) . . . . no
C1 N2 C9 N4 -2.7(6) . . . . no
C3 N2 C9 N4 177.1(4) . . . . no
Fe1 N3 C4 N1 2.9(3) . . . . no
Fe1 N3 C4 C5 -177.2(3) . . . . no
C8 N3 C4 N1 179.4(3) . . . . no
C8 N3 C4 C5 -0.8(5) . . . . no
Fe1 N3 C8 C7 176.8(3) . . . . no
C4 N3 C8 C7 1.1(5) . . . . no
C10 N4 C9 N2 2.3(6) . . . . no
C11 N4 C9 N2 178.1(4) . . . . no
C9 N4 C10 Fe1 0.4(6) . . . . no
C9 N4 C10 N5 176.8(4) . . . . no
C11 N4 C10 Fe1 -175.9(3) . . . . no
C11 N4 C10 N5 0.4(4) . . . . no
C9 N4 C11 C12 -176.5(4) . . . . no
C10 N4 C11 C12 -0.1(5) . . . . no
C12 N5 C10 Fe1 176.4(3) . . . . no
C12 N5 C10 N4 -0.6(4) . . . . no
C13 N5 C10 Fe1 -0.8(4) . . . . no
C13 N5 C10 N4 -177.8(3) . . . . no
C10 N5 C12 C11 0.6(4) . . . . no
C13 N5 C12 C11 177.1(4) . . . . no
C10 N5 C13 N6 -1.4(4) . . . . no
C10 N5 C13 C14 177.5(3) . . . . no
C12 N5 C13 N6 -177.8(4) . . . . no
C12 N5 C13 C14 1.1(6) . . . . no
Fe1 N6 C13 N5 2.7(3) . . . . no
Fe1 N6 C13 C14 -176.2(3) . . . . no
C17 N6 C13 N5 179.4(3) . . . . no
C17 N6 C13 C14 0.5(5) . . . . no
Fe1 N6 C17 C16 175.6(3) . . . . no
C13 N6 C17 C16 -0.5(5) . . . . no
N1 C2 C3 N2 -0.2(5) . . . . no
N1 C4 C5 C6 -179.8(4) . . . . no
N3 C4 C5 C6 0.5(6) . . . . no
C4 C5 C6 C7 -0.5(6) . . . . no
C5 C6 C7 C8 0.9(6) . . . . no
C6 C7 C8 N3 -1.2(6) . . . . no
N4 C11 C12 N5 -0.3(5) . . . . no
N5 C13 C14 C15 -178.9(3) . . . . no
N6 C13 C14 C15 -0.2(5) . . . . no
C13 C14 C15 C16 -0.3(6) . . . . no
C14 C15 C16 C17 0.3(6) . . . . no
C15 C16 C17 N6 0.1(6) . . . . no
N7 C19 C20 C21 -68.1(4) . . . . no
C24 C19 C20 C21 52.7(5) . . . . no
N7 C19 C24 C23 66.7(4) . . . . no
C20 C19 C24 C23 -53.7(5) . . . . no
C19 C20 C21 C22 -53.4(5) . . . . no
C20 C21 C22 C23 54.9(6) . . . . no
C21 C22 C23 C24 -55.4(5) . . . . no
C22 C23 C24 C19 54.6(5) . . . . no



#===END
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1422722'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 Fe N9, 2(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            'C38 H47 F12 Fe N9 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         975.64
_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'
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           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   19.9697(7)
_cell_length_b                   11.5746(3)
_cell_length_c                   18.9375(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.129(2)
_cell_angle_gamma                90
_cell_volume                     4309.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.2474
_cell_measurement_theta_max      25.2967
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.082
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Stefan Haslinger
scanspeed                           30 s per frame
dx                                  40 mm
2505 frames measured in 6 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            84916
_diffrn_reflns_av_R_equivalents  0.1893
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7837
# number of observed reflections (> n sig(I))
_reflns_number_gt                4714
_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)+7.4391P] 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         7837
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.083

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

# 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 0.25498(3) 0.73244(5) 0.35414(3) 1.000 0.0178(2) d . . .
P2 P Uani 0.14271(6) 1.16445(12) 0.00840(6) 1.000 0.0324(4) d . . .
P1 P Uani 0.48398(6) 0.21444(11) 0.40442(6) 1.000 0.0287(4) d . . .
N1 N Uani 0.19850(16) 0.9213(3) 0.41473(16) 1.000 0.0194(11) d . . .
N2 N Uani 0.30512(16) 0.9556(3) 0.42195(16) 1.000 0.0196(11) d . . .
N3 N Uani 0.15990(15) 0.7402(3) 0.38205(15) 1.000 0.0178(11) d . . .
N4 N Uani 0.38651(16) 0.8548(3) 0.36661(16) 1.000 0.0197(11) d . . .
N5 N Uani 0.38205(15) 0.7240(3) 0.28672(16) 1.000 0.0197(11) d . . .
N6 N Uani 0.31732(17) 0.6440(3) 0.18261(17) 1.000 0.0254(12) d . . .
F7 F Uani 0.1070(5) 1.2815(9) 0.0076(6) 0.560(14) 0.049(3) d P A 1
N7 N Uani 0.22912(17) 0.4925(3) 0.28915(18) 1.000 0.0237(12) d . . .
F7A F Uani 0.1269(7) 1.2980(12) 0.0443(7) 0.440(14) 0.049(4) d P A 2
N8 N Uani 0.18694(16) 0.8337(3) 0.21124(17) 1.000 0.0214(11) d . . .
F8 F Uani 0.1727(10) 1.0336(16) 0.0037(8) 0.560(14) 0.043(3) d P A 1
F8A F Uani 0.1661(14) 1.055(2) -0.0200(12) 0.440(14) 0.076(8) d P A 2
F9 F Uani 0.1927(5) 1.2039(6) -0.0414(6) 0.560(14) 0.054(3) d P A 1
N9 N Uani 0.32539(17) 0.6136(3) 0.48989(18) 1.000 0.0268(12) d . . .
F9A F Uani 0.2163(4) 1.2295(8) 0.0023(8) 0.440(14) 0.047(4) d P A 2
F10 F Uani 0.0883(4) 1.1269(9) -0.0638(3) 0.560(14) 0.060(3) d P A 1
F10A F Uani 0.1147(5) 1.2231(15) -0.0651(4) 0.440(14) 0.078(5) d P A 2
F11 F Uani 0.0892(7) 1.1094(13) 0.0542(6) 0.560(14) 0.056(4) d P A 1
F11A F Uani 0.0738(8) 1.1254(17) 0.0213(10) 0.440(14) 0.070(6) d P A 2
F12 F Uani 0.1938(5) 1.1876(12) 0.0767(6) 0.560(14) 0.069(4) d P A 1
F12A F Uani 0.1772(8) 1.1315(11) 0.0872(7) 0.440(14) 0.060(5) d P A 2
C1 C Uani 0.2574(2) 0.8768(3) 0.39870(19) 1.000 0.0180(14) d . . .
C2 C Uani 0.2107(2) 1.0279(4) 0.4489(2) 1.000 0.0263(16) d . . .
C3 C Uani 0.2775(2) 1.0488(4) 0.4529(2) 1.000 0.0255(16) d . . .
C4 C Uani 0.1431(2) 0.8449(4) 0.40438(19) 1.000 0.0206(14) d . . .
C5 C Uani 0.0791(2) 0.8735(4) 0.4180(2) 1.000 0.0247(16) d . . .
C6 C Uani 0.0307(2) 0.7872(4) 0.4112(2) 1.000 0.0303(16) d . . .
C7 C Uani 0.0478(2) 0.6782(4) 0.3919(2) 1.000 0.0294(16) d . . .
C8 C Uani 0.1120(2) 0.6575(4) 0.3769(2) 1.000 0.0232(14) d . . .
C9 C Uani 0.37652(19) 0.9232(4) 0.4279(2) 1.000 0.0247(14) d . . .
C10 C Uani 0.3453(2) 0.7684(3) 0.33429(19) 1.000 0.0188(14) d . . .
C11 C Uani 0.44747(19) 0.8608(4) 0.3404(2) 1.000 0.0253(16) d . . .
C12 C Uani 0.4445(2) 0.7794(4) 0.2907(2) 1.000 0.0275(16) d . . .
C13 C Uani 0.3646(2) 0.6270(4) 0.2403(2) 1.000 0.0215(14) d . . .
C14 C Uani 0.3991(2) 0.5253(4) 0.2565(2) 1.000 0.0280(17) d . . .
C15 C Uani 0.3841(2) 0.4339(4) 0.2101(2) 1.000 0.0349(17) d . . .
C16 C Uani 0.3357(2) 0.4484(4) 0.1490(2) 1.000 0.0325(17) d . . .
C17 C Uani 0.3039(2) 0.5538(4) 0.1382(2) 1.000 0.0300(17) d . . .
C18 C Uani 0.2419(2) 0.5838(4) 0.3126(2) 1.000 0.0198(14) d . . .
C19 C Uani 0.2100(2) 0.3781(3) 0.2609(2) 1.000 0.0238(16) d . . .
C20 C Uani 0.2535(2) 0.2866(4) 0.3044(2) 1.000 0.0270(16) d . . .
C21 C Uani 0.2321(2) 0.1668(4) 0.2751(2) 1.000 0.0342(17) d . . .
C22 C Uani 0.1568(2) 0.1467(4) 0.2748(2) 1.000 0.0375(17) d . . .
C23 C Uani 0.1137(2) 0.2386(4) 0.2318(2) 1.000 0.0325(16) d . . .
C24 C Uani 0.1341(2) 0.3586(4) 0.2604(2) 1.000 0.0266(16) d . . .
C25 C Uani 0.2150(2) 0.7966(3) 0.2647(2) 1.000 0.0185(14) d . . .
C26 C Uani 0.1469(2) 0.8587(4) 0.1413(2) 1.000 0.0241(14) d . . .
C27 C Uani 0.1580(2) 0.7633(4) 0.0896(2) 1.000 0.0279(14) d . . .
C28 C Uani 0.1295(2) 0.6480(4) 0.1092(2) 1.000 0.0339(17) d . . .
C29 C Uani 0.0545(2) 0.6576(4) 0.1158(2) 1.000 0.0423(19) d . . .
C30 C Uani 0.0432(2) 0.7519(4) 0.1678(2) 1.000 0.0396(18) d . . .
C31 C Uani 0.0719(2) 0.8675(4) 0.1484(2) 1.000 0.0355(19) d . . .
C32 C Uani 0.2968(2) 0.6595(4) 0.4401(2) 1.000 0.0223(16) d . . .
C33 C Uani 0.3617(2) 0.5474(4) 0.5492(2) 1.000 0.0252(14) d . . .
C34 C Uani 0.3272(2) 0.5603(4) 0.6141(2) 1.000 0.0270(16) d . . .
C35 C Uani 0.3664(2) 0.4919(4) 0.6762(2) 1.000 0.0348(16) d . . .
C36 C Uani 0.3733(3) 0.3672(4) 0.6561(2) 1.000 0.0411(17) d . . .
C37 C Uani 0.4069(2) 0.3554(4) 0.5901(2) 1.000 0.0381(17) d . . .
C38 C Uani 0.3676(2) 0.4233(4) 0.5274(2) 1.000 0.0312(16) d . . .
F1 F Uani 0.41111(13) 0.2006(2) 0.42610(16) 1.000 0.0564(10) d . . .
F2 F Uani 0.55724(13) 0.2262(2) 0.38275(15) 1.000 0.0564(11) d . . .
F3 F Uani 0.51285(13) 0.2712(2) 0.47952(12) 1.000 0.0459(10) d . . .
F4 F Uani 0.46435(16) 0.3379(3) 0.37225(17) 1.000 0.0757(12) d . . .
F5 F Uani 0.45578(16) 0.1562(3) 0.32917(14) 1.000 0.0714(11) d . . .
F6 F Uani 0.50484(12) 0.0892(2) 0.43613(14) 1.000 0.0444(10) d . . .
H2 H Uiso 0.17830 1.07600 0.46580 1.000 0.0320 c RU . .
H3 H Uiso 0.30140 1.11520 0.47330 1.000 0.0310 c RU . .
H5 H Uiso 0.06900 0.94970 0.43160 1.000 0.0300 c RU . .
H6 H Uiso -0.01390 0.80300 0.41980 1.000 0.0360 c RU . .
H7 H Uiso 0.01550 0.61720 0.38870 1.000 0.0360 c RU . .
H8 H Uiso 0.12260 0.58210 0.36250 1.000 0.0280 c RU . .
H9A H Uiso 0.40490 0.99380 0.43070 1.000 0.0290 c RU . .
H9B H Uiso 0.39090 0.87820 0.47250 1.000 0.0290 c RU . .
H11 H Uiso 0.48400 0.91300 0.35520 1.000 0.0300 c RU . .
H12 H Uiso 0.47850 0.76200 0.26310 1.000 0.0330 c RU . .
H14 H Uiso 0.43260 0.51810 0.29870 1.000 0.0340 c RU . .
H15 H Uiso 0.40660 0.36190 0.21980 1.000 0.0420 c RU . .
H16 H Uiso 0.32470 0.38730 0.11550 1.000 0.0390 c RU . .
H17 H Uiso 0.27020 0.56320 0.09650 1.000 0.0360 c RU . .
H19 H Uiso 0.21810 0.37440 0.21030 1.000 0.0290 c RU . .
H20A H Uiso 0.24820 0.29170 0.35530 1.000 0.0320 c RU . .
H20B H Uiso 0.30200 0.29980 0.30190 1.000 0.0320 c RU . .
H21A H Uiso 0.24140 0.15960 0.22570 1.000 0.0410 c RU . .
H21B H Uiso 0.25910 0.10730 0.30510 1.000 0.0410 c RU . .
H22A H Uiso 0.14360 0.06980 0.25400 1.000 0.0450 c RU . .
H22B H Uiso 0.14820 0.14740 0.32480 1.000 0.0450 c RU . .
H23A H Uiso 0.06520 0.22500 0.23410 1.000 0.0390 c RU . .
H23B H Uiso 0.11920 0.23350 0.18100 1.000 0.0390 c RU . .
H24A H Uiso 0.12440 0.36660 0.30970 1.000 0.0320 c RU . .
H24B H Uiso 0.10720 0.41740 0.22980 1.000 0.0320 c RU . .
H26 H Uiso 0.16200 0.93400 0.12350 1.000 0.0290 c RU . .
H27A H Uiso 0.20740 0.75490 0.08970 1.000 0.0330 c RU . .
H27B H Uiso 0.13580 0.78520 0.04050 1.000 0.0330 c RU . .
H28A H Uiso 0.15600 0.62080 0.15530 1.000 0.0410 c RU . .
H28B H Uiso 0.13450 0.59020 0.07200 1.000 0.0410 c RU . .
H29A H Uiso 0.02710 0.67440 0.06810 1.000 0.0500 c RU . .
H29B H Uiso 0.03880 0.58290 0.13250 1.000 0.0500 c RU . .
H30A H Uiso 0.06530 0.72970 0.21690 1.000 0.0470 c RU . .
H30B H Uiso -0.00620 0.76030 0.16770 1.000 0.0470 c RU . .
H31A H Uiso 0.06710 0.92500 0.18590 1.000 0.0430 c RU . .
H31B H Uiso 0.04520 0.89520 0.10250 1.000 0.0430 c RU . .
H33 H Uiso 0.40870 0.57980 0.56190 1.000 0.0300 c RU . .
H34A H Uiso 0.32580 0.64280 0.62750 1.000 0.0320 c RU . .
H34B H Uiso 0.27990 0.53140 0.60250 1.000 0.0320 c RU . .
H35A H Uiso 0.41230 0.52600 0.69060 1.000 0.0420 c RU . .
H35B H Uiso 0.34260 0.49670 0.71770 1.000 0.0420 c RU . .
H36A H Uiso 0.32760 0.33100 0.64630 1.000 0.0490 c RU . .
H36B H Uiso 0.40080 0.32560 0.69690 1.000 0.0490 c RU . .
H37A H Uiso 0.45420 0.38440 0.60140 1.000 0.0450 c RU . .
H37B H Uiso 0.40850 0.27290 0.57680 1.000 0.0450 c RU . .
H38A H Uiso 0.39160 0.41890 0.48590 1.000 0.0370 c RU . .
H38B H Uiso 0.32170 0.38960 0.51280 1.000 0.0370 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 N3 2.061(3) . . yes
Fe1 C1 1.869(4) . . yes
Fe1 C10 1.951(4) . . yes
Fe1 C18 1.891(5) . . yes
Fe1 C25 1.893(4) . . yes
Fe1 C32 1.893(4) . . yes
P2 F11 1.621(14) . . yes
P2 F12 1.524(11) . . yes
P2 F7A 1.740(14) . . yes
P2 F7 1.530(10) . . yes
P2 F8 1.637(19) . . yes
P2 F9 1.557(10) . . yes
P2 F10 1.648(7) . . yes
P2 F12A 1.577(13) . . yes
P2 F9A 1.673(9) . . yes
P2 F10A 1.561(10) . . yes
P2 F8A 1.48(2) . . yes
P2 F11A 1.509(17) . . yes
P1 F2 1.593(3) . . yes
P1 F3 1.581(3) . . yes
P1 F1 1.588(3) . . yes
P1 F4 1.576(4) . . yes
P1 F5 1.588(3) . . yes
P1 F6 1.596(3) . . yes
N1 C1 1.366(5) . . yes
N1 C2 1.395(6) . . yes
N1 C4 1.403(5) . . yes
N2 C9 1.459(5) . . yes
N2 C3 1.388(5) . . yes
N2 C1 1.337(5) . . yes
N3 C8 1.345(5) . . yes
N3 C4 1.345(6) . . yes
N4 C11 1.395(5) . . yes
N4 C9 1.448(5) . . yes
N4 C10 1.369(5) . . yes
N5 C13 1.431(5) . . yes
N5 C10 1.359(5) . . yes
N5 C12 1.393(5) . . yes
N6 C13 1.327(5) . . yes
N6 C17 1.338(5) . . yes
N7 C19 1.454(5) . . yes
N7 C18 1.157(6) . . yes
N8 C26 1.451(5) . . yes
N8 C25 1.151(5) . . yes
N9 C32 1.144(5) . . yes
N9 C33 1.445(5) . . yes
C2 C3 1.345(6) . . no
C4 C5 1.388(6) . . no
C5 C6 1.380(6) . . no
C6 C7 1.373(6) . . no
C7 C8 1.382(6) . . no
C11 C12 1.326(6) . . no
C13 C14 1.371(6) . . no
C14 C15 1.374(6) . . no
C15 C16 1.381(5) . . no
C16 C17 1.374(6) . . no
C19 C20 1.518(6) . . no
C19 C24 1.531(6) . . no
C20 C21 1.526(6) . . no
C21 C22 1.521(6) . . no
C22 C23 1.513(6) . . no
C23 C24 1.520(6) . . no
C26 C27 1.518(6) . . no
C26 C31 1.531(6) . . no
C27 C28 1.522(6) . . no
C28 C29 1.529(6) . . no
C29 C30 1.513(6) . . no
C30 C31 1.526(6) . . no
C33 C34 1.518(5) . . no
C33 C38 1.505(6) . . no
C34 C35 1.516(6) . . no
C35 C36 1.505(6) . . no
C36 C37 1.525(6) . . no
C37 C38 1.522(6) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22B 0.9900 . . no
C22 H22A 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C26 H26 1.0000 . . no
C27 H27B 0.9900 . . no
C27 H27A 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30A 0.9900 . . no
C30 H30B 0.9900 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C33 H33 1.0000 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36B 0.9900 . . no
C36 H36A 0.9900 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C38 H38A 0.9900 . . no
C38 H38B 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
N3 Fe1 C1 78.29(16) . . . yes
N3 Fe1 C10 164.79(14) . . . yes
N3 Fe1 C18 94.61(16) . . . yes
N3 Fe1 C25 87.12(15) . . . yes
N3 Fe1 C32 94.93(15) . . . yes
C1 Fe1 C10 86.84(16) . . . yes
C1 Fe1 C18 172.86(18) . . . yes
C1 Fe1 C25 91.53(15) . . . yes
C1 Fe1 C32 92.18(18) . . . yes
C10 Fe1 C18 100.30(16) . . . yes
C10 Fe1 C25 90.15(16) . . . yes
C10 Fe1 C32 88.73(16) . . . yes
C18 Fe1 C25 88.80(16) . . . yes
C18 Fe1 C32 87.69(18) . . . yes
C25 Fe1 C32 176.07(17) . . . yes
F8 P2 F10 84.6(7) . . . yes
F8 P2 F11 87.0(8) . . . yes
F8 P2 F12 90.7(8) . . . yes
F9 P2 F10 88.5(5) . . . yes
F9 P2 F11 173.0(6) . . . yes
F9 P2 F12 93.3(6) . . . yes
F10 P2 F11 86.6(5) . . . yes
F10 P2 F12 174.8(6) . . . yes
F11 P2 F12 91.2(6) . . . yes
F7A P2 F8A 172.2(12) . . . yes
F7A P2 F9A 81.3(6) . . . yes
F7A P2 F10A 84.3(7) . . . yes
F7A P2 F11A 88.3(9) . . . yes
F7A P2 F12A 85.7(6) . . . yes
F8A P2 F9A 91.3(11) . . . yes
F8A P2 F10A 97.7(10) . . . yes
F8A P2 F11A 99.0(13) . . . yes
F8A P2 F12A 91.4(10) . . . yes
F9A P2 F10A 85.7(6) . . . yes
F9A P2 F11A 169.5(8) . . . yes
F9A P2 F12A 86.1(7) . . . yes
F10A P2 F11A 94.6(8) . . . yes
F10A P2 F12A 167.8(8) . . . yes
F11A P2 F12A 91.9(9) . . . yes
F8 P2 F9 87.6(7) . . . yes
F7 P2 F10 89.3(5) . . . yes
F7 P2 F8 173.3(7) . . . yes
F7 P2 F9 94.7(5) . . . yes
F7 P2 F11 90.2(7) . . . yes
F7 P2 F12 95.4(6) . . . yes
F1 P1 F3 90.87(15) . . . yes
F1 P1 F2 179.11(15) . . . yes
F2 P1 F6 89.07(14) . . . yes
F3 P1 F4 89.86(16) . . . yes
F3 P1 F5 179.24(17) . . . yes
F3 P1 F6 90.53(14) . . . yes
F4 P1 F5 90.76(18) . . . yes
F4 P1 F6 179.00(17) . . . yes
F5 P1 F6 88.85(16) . . . yes
F2 P1 F4 90.01(16) . . . yes
F2 P1 F5 90.11(16) . . . yes
F1 P1 F6 90.09(14) . . . yes
F1 P1 F4 90.83(16) . . . yes
F1 P1 F5 89.58(17) . . . yes
F2 P1 F3 89.43(15) . . . yes
C1 N1 C2 110.5(3) . . . yes
C1 N1 C4 114.8(3) . . . yes
C2 N1 C4 133.8(3) . . . yes
C1 N2 C3 110.9(3) . . . yes
C3 N2 C9 128.5(3) . . . yes
C1 N2 C9 118.7(3) . . . yes
C4 N3 C8 116.8(3) . . . yes
Fe1 N3 C4 114.3(3) . . . yes
Fe1 N3 C8 128.8(3) . . . yes
C9 N4 C10 127.0(3) . . . yes
C10 N4 C11 111.8(3) . . . yes
C9 N4 C11 120.7(3) . . . yes
C10 N5 C12 111.9(3) . . . yes
C12 N5 C13 120.9(3) . . . yes
C10 N5 C13 127.1(3) . . . yes
C13 N6 C17 115.9(4) . . . yes
C18 N7 C19 177.3(4) . . . yes
C25 N8 C26 169.3(4) . . . yes
C32 N9 C33 175.4(4) . . . yes
Fe1 C1 N1 118.9(3) . . . yes
N1 C1 N2 105.2(3) . . . yes
Fe1 C1 N2 136.0(3) . . . yes
N1 C2 C3 106.0(4) . . . yes
N2 C3 C2 107.5(4) . . . yes
N1 C4 N3 112.2(3) . . . yes
N1 C4 C5 123.6(4) . . . yes
N3 C4 C5 124.2(4) . . . yes
C4 C5 C6 117.6(4) . . . no
C5 C6 C7 119.1(4) . . . no
C6 C7 C8 119.8(4) . . . no
N3 C8 C7 122.4(4) . . . yes
N2 C9 N4 110.4(3) . . . yes
Fe1 C10 N4 125.0(3) . . . yes
Fe1 C10 N5 132.3(3) . . . yes
N4 C10 N5 102.7(3) . . . yes
N4 C11 C12 106.5(4) . . . yes
N5 C12 C11 107.1(3) . . . yes
N5 C13 C14 118.5(3) . . . yes
N5 C13 N6 116.8(4) . . . yes
N6 C13 C14 124.6(4) . . . yes
C13 C14 C15 118.3(4) . . . no
C14 C15 C16 118.9(4) . . . no
C15 C16 C17 118.0(4) . . . no
N6 C17 C16 124.3(4) . . . yes
Fe1 C18 N7 174.6(4) . . . yes
C20 C19 C24 111.8(3) . . . no
N7 C19 C20 110.3(3) . . . yes
N7 C19 C24 109.4(3) . . . yes
C19 C20 C21 109.9(3) . . . no
C20 C21 C22 110.7(3) . . . no
C21 C22 C23 111.3(4) . . . no
C22 C23 C24 111.1(3) . . . no
C19 C24 C23 109.9(3) . . . no
Fe1 C25 N8 175.9(4) . . . yes
C27 C26 C31 111.2(3) . . . no
N8 C26 C27 108.9(3) . . . yes
N8 C26 C31 108.9(3) . . . yes
C26 C27 C28 112.2(3) . . . no
C27 C28 C29 111.7(4) . . . no
C28 C29 C30 111.5(3) . . . no
C29 C30 C31 111.8(3) . . . no
C26 C31 C30 112.2(4) . . . no
Fe1 C32 N9 175.7(4) . . . yes
N9 C33 C34 109.9(3) . . . yes
N9 C33 C38 110.2(3) . . . yes
C34 C33 C38 112.6(4) . . . no
C33 C34 C35 109.3(3) . . . no
C34 C35 C36 111.2(3) . . . no
C35 C36 C37 111.5(4) . . . no
C36 C37 C38 110.6(4) . . . no
C33 C38 C37 109.5(3) . . . no
C3 C2 H2 127.00 . . . no
N1 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
N3 C8 H8 119.00 . . . no
C7 C8 H8 119.00 . . . no
N4 C9 H9A 110.00 . . . no
N4 C9 H9B 110.00 . . . no
H9A C9 H9B 108.00 . . . no
N2 C9 H9A 110.00 . . . no
N2 C9 H9B 109.00 . . . no
N4 C11 H11 127.00 . . . no
C12 C11 H11 127.00 . . . no
C11 C12 H12 127.00 . . . no
N5 C12 H12 126.00 . . . no
C13 C14 H14 121.00 . . . no
C15 C14 H14 121.00 . . . no
C14 C15 H15 121.00 . . . no
C16 C15 H15 120.00 . . . no
C17 C16 H16 121.00 . . . no
C15 C16 H16 121.00 . . . no
C16 C17 H17 118.00 . . . no
N6 C17 H17 118.00 . . . no
N7 C19 H19 108.00 . . . no
C20 C19 H19 108.00 . . . no
C24 C19 H19 108.00 . . . no
C21 C20 H20A 110.00 . . . no
C19 C20 H20B 110.00 . . . no
C19 C20 H20A 110.00 . . . no
C21 C20 H20B 110.00 . . . no
H20A C20 H20B 108.00 . . . no
H21A C21 H21B 108.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 110.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 110.00 . . . no
C23 C22 H22A 109.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C24 C23 H23A 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
H24A C24 H24B 108.00 . . . no
C23 C24 H24A 110.00 . . . no
C23 C24 H24B 110.00 . . . no
C19 C24 H24A 110.00 . . . no
C19 C24 H24B 110.00 . . . no
N8 C26 H26 109.00 . . . no
C27 C26 H26 109.00 . . . no
C31 C26 H26 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
C28 C27 H27A 109.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
C27 C28 H28A 109.00 . . . no
C29 C28 H28A 109.00 . . . no
C29 C28 H28B 109.00 . . . no
C27 C28 H28B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
C28 C29 H29B 109.00 . . . no
C30 C29 H29A 109.00 . . . no
C28 C29 H29A 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C30 C29 H29B 109.00 . . . no
C29 C30 H30A 109.00 . . . no
H30A C30 H30B 108.00 . . . no
C31 C30 H30B 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C31 C30 H30A 109.00 . . . no
C26 C31 H31A 109.00 . . . no
C26 C31 H31B 109.00 . . . no
C30 C31 H31A 109.00 . . . no
C30 C31 H31B 109.00 . . . no
H31A C31 H31B 108.00 . . . no
C34 C33 H33 108.00 . . . no
C38 C33 H33 108.00 . . . no
N9 C33 H33 108.00 . . . no
H34A C34 H34B 108.00 . . . no
C33 C34 H34B 110.00 . . . no
C35 C34 H34A 110.00 . . . no
C33 C34 H34A 110.00 . . . no
C35 C34 H34B 110.00 . . . no
C36 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
C36 C35 H35A 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C37 C36 H36A 109.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C37 C36 H36B 109.00 . . . no
H36A C36 H36B 108.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37A 109.00 . . . no
H37A C37 H37B 108.00 . . . no
C38 C37 H37A 110.00 . . . no
C38 C37 H37B 110.00 . . . no
H38A C38 H38B 108.00 . . . no
C33 C38 H38A 110.00 . . . no
C33 C38 H38B 110.00 . . . no
C37 C38 H38A 110.00 . . . no
C37 C38 H38B 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
C1 Fe1 N3 C4 11.1(3) . . . . no
C1 Fe1 N3 C8 -173.2(3) . . . . no
C18 Fe1 N3 C4 -169.7(3) . . . . no
C18 Fe1 N3 C8 6.1(3) . . . . no
C25 Fe1 N3 C4 -81.1(3) . . . . no
C25 Fe1 N3 C8 94.7(3) . . . . no
C32 Fe1 N3 C4 102.3(3) . . . . no
C32 Fe1 N3 C8 -82.0(3) . . . . no
N3 Fe1 C1 N1 -10.4(3) . . . . no
N3 Fe1 C1 N2 168.9(4) . . . . no
C10 Fe1 C1 N1 166.5(3) . . . . no
C10 Fe1 C1 N2 -14.3(4) . . . . no
C25 Fe1 C1 N1 76.4(3) . . . . no
C25 Fe1 C1 N2 -104.3(4) . . . . no
C32 Fe1 C1 N1 -104.9(3) . . . . no
C32 Fe1 C1 N2 74.3(4) . . . . no
C1 Fe1 C10 N4 15.3(3) . . . . no
C1 Fe1 C10 N5 -161.4(4) . . . . no
C18 Fe1 C10 N4 -164.3(3) . . . . no
C18 Fe1 C10 N5 18.9(4) . . . . no
C25 Fe1 C10 N4 106.9(3) . . . . no
C25 Fe1 C10 N5 -69.9(4) . . . . no
C32 Fe1 C10 N4 -76.9(3) . . . . no
C32 Fe1 C10 N5 106.4(4) . . . . no
C2 N1 C1 Fe1 178.8(3) . . . . no
C4 N1 C1 Fe1 8.4(4) . . . . no
C2 N1 C1 N2 -0.7(4) . . . . no
C4 N1 C1 N2 -171.1(3) . . . . no
C2 N1 C4 N3 -165.9(4) . . . . no
C1 N1 C2 C3 0.7(4) . . . . no
C1 N1 C4 N3 1.6(4) . . . . no
C2 N1 C4 C5 12.1(6) . . . . no
C4 N1 C2 C3 168.6(4) . . . . no
C1 N1 C4 C5 179.6(3) . . . . no
C9 N2 C1 Fe1 -13.2(5) . . . . no
C3 N2 C1 Fe1 -178.9(3) . . . . no
C1 N2 C3 C2 0.0(4) . . . . no
C3 N2 C1 N1 0.5(4) . . . . no
C9 N2 C1 N1 166.1(3) . . . . no
C9 N2 C3 C2 -163.9(4) . . . . no
C3 N2 C9 N4 -155.6(4) . . . . no
C1 N2 C9 N4 41.6(5) . . . . no
C8 N3 C4 C5 -3.9(5) . . . . no
Fe1 N3 C4 N1 -9.7(4) . . . . no
Fe1 N3 C8 C7 -174.1(3) . . . . no
C8 N3 C4 N1 174.1(3) . . . . no
Fe1 N3 C4 C5 172.4(3) . . . . no
C4 N3 C8 C7 1.6(5) . . . . no
C10 N4 C11 C12 0.9(5) . . . . no
C9 N4 C11 C12 172.6(4) . . . . no
C10 N4 C9 N2 -41.7(5) . . . . no
C11 N4 C9 N2 148.0(4) . . . . no
C11 N4 C10 N5 -1.4(4) . . . . no
C9 N4 C10 Fe1 10.1(5) . . . . no
C11 N4 C10 Fe1 -178.9(3) . . . . no
C9 N4 C10 N5 -172.4(3) . . . . no
C13 N5 C10 Fe1 -5.9(6) . . . . no
C12 N5 C10 N4 1.3(4) . . . . no
C13 N5 C10 N4 176.9(3) . . . . no
C12 N5 C10 Fe1 178.6(3) . . . . no
C10 N5 C12 C11 -0.8(5) . . . . no
C13 N5 C12 C11 -176.7(4) . . . . no
C10 N5 C13 N6 76.1(5) . . . . no
C12 N5 C13 N6 -108.7(4) . . . . no
C10 N5 C13 C14 -106.3(5) . . . . no
C12 N5 C13 C14 68.8(5) . . . . no
C17 N6 C13 N5 177.1(3) . . . . no
C17 N6 C13 C14 -0.3(6) . . . . no
C13 N6 C17 C16 -0.2(6) . . . . no
N1 C2 C3 N2 -0.4(4) . . . . no
N3 C4 C5 C6 3.0(6) . . . . no
N1 C4 C5 C6 -174.7(3) . . . . no
C4 C5 C6 C7 0.3(6) . . . . no
C5 C6 C7 C8 -2.5(6) . . . . no
C6 C7 C8 N3 1.6(6) . . . . no
N4 C11 C12 N5 -0.1(5) . . . . no
N5 C13 C14 C15 -177.3(4) . . . . no
N6 C13 C14 C15 0.0(6) . . . . no
C13 C14 C15 C16 0.7(6) . . . . no
C14 C15 C16 C17 -1.1(6) . . . . no
C15 C16 C17 N6 0.9(6) . . . . no
N7 C19 C20 C21 179.0(3) . . . . no
C24 C19 C20 C21 56.9(4) . . . . no
N7 C19 C24 C23 -179.3(3) . . . . no
C20 C19 C24 C23 -56.7(4) . . . . no
C19 C20 C21 C22 -56.4(4) . . . . no
C20 C21 C22 C23 57.0(4) . . . . no
C21 C22 C23 C24 -56.9(4) . . . . no
C22 C23 C24 C19 56.0(4) . . . . no
N8 C26 C27 C28 66.4(4) . . . . no
C31 C26 C27 C28 -53.6(4) . . . . no
N8 C26 C31 C30 -66.7(4) . . . . no
C27 C26 C31 C30 53.3(4) . . . . no
C26 C27 C28 C29 54.3(4) . . . . no
C27 C28 C29 C30 -54.3(4) . . . . no
C28 C29 C30 C31 54.1(4) . . . . no
C29 C30 C31 C26 -54.0(4) . . . . no
N9 C33 C34 C35 -179.2(3) . . . . no
C38 C33 C34 C35 57.6(4) . . . . no
N9 C33 C38 C37 179.1(3) . . . . no
C34 C33 C38 C37 -57.8(4) . . . . no
C33 C34 C35 C36 -55.9(5) . . . . no
C34 C35 C36 C37 56.4(5) . . . . no
C35 C36 C37 C38 -56.2(5) . . . . no
C36 C37 C38 C33 55.9(5) . . . . no



#===END
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1422723'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H24 Fe N8, 2(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            'C27 H24 F12 Fe N8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         806.33
_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'
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                   8.0698(5)
_cell_length_b                   10.1378(7)
_cell_length_c                   19.5360(13)
_cell_angle_alpha                98.549(3)
_cell_angle_beta                 101.122(3)
_cell_angle_gamma                100.397(3)
_cell_volume                     1514.35(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.6119
_cell_measurement_theta_max      25.3293
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'


_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_T_max  0.7467

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Jens W. Kueck
scanspeed                           20 s per frame
dx                                  35 mm
2574 frames measured in 8 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            33287
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5742
# number of observed reflections (> n sig(I))
_reflns_number_gt                4781
_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)+(0.0431P)²+2.2860P] 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         5742
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.074

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

# 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 0.33924(5) 0.19580(4) 0.27442(2) 1.000 0.0129(1) d . . .
P1 P Uani 0.64642(10) -0.23905(8) 0.42815(5) 1.000 0.0293(3) d . . .
P2 P Uani -0.51674(10) 0.25445(7) 0.02493(4) 1.000 0.0214(2) d . . .
F1 F Uani 0.6967(3) -0.3289(2) 0.48712(14) 1.000 0.0622(9) d . . .
N1 N Uani 0.6203(3) 0.0737(2) 0.28086(12) 1.000 0.0176(7) d . . .
F2 F Uani 0.7374(3) -0.3200(3) 0.37758(16) 1.000 0.0831(11) d . . .
N2 N Uani 0.4403(3) -0.0178(2) 0.18163(12) 1.000 0.0185(7) d . . .
N3 N Uani 0.5625(3) 0.2486(2) 0.35511(11) 1.000 0.0160(7) d . . .
F3 F Uani 0.5870(3) -0.1485(2) 0.37265(12) 1.000 0.0578(8) d . . .
N4 N Uani 0.1557(3) 0.0193(2) 0.13722(11) 1.000 0.0176(7) d . . .
F4 F Uani 0.5572(3) -0.1589(2) 0.48252(12) 1.000 0.0512(8) d . . .
N5 N Uani 0.0207(3) 0.1623(2) 0.18239(11) 1.000 0.0154(6) d . . .
F5 F Uani 0.4695(3) -0.3477(2) 0.39683(13) 1.000 0.0561(8) d . . .
F6 F Uani 0.8225(2) -0.12976(19) 0.46077(12) 1.000 0.0459(7) d . . .
N6 N Uani 0.1465(3) 0.3012(2) 0.29070(11) 1.000 0.0143(6) d . . .
N7 N Uani 0.4467(3) 0.4436(2) 0.21400(12) 1.000 0.0195(7) d . . .
N8 N Uani 0.2539(3) 0.0637(2) 0.32967(12) 1.000 0.0183(7) d . . .
C1 C Uani 0.4668(4) 0.0795(3) 0.23964(14) 1.000 0.0168(8) d . . .
C2 C Uani 0.6927(4) -0.0259(3) 0.24716(16) 1.000 0.0247(9) d . . .
C3 C Uani 0.5802(4) -0.0825(3) 0.18543(16) 1.000 0.0247(9) d . . .
C4 C Uani 0.6758(3) 0.1670(3) 0.34544(14) 1.000 0.0174(8) d . . .
C5 C Uani 0.8289(4) 0.1771(3) 0.39330(16) 1.000 0.0231(9) d . . .
C6 C Uani 0.8727(4) 0.2786(3) 0.45322(15) 1.000 0.0253(9) d . . .
C7 C Uani 0.7617(4) 0.3654(3) 0.46313(15) 1.000 0.0239(9) d . . .
C8 C Uani 0.6086(3) 0.3463(3) 0.41360(14) 1.000 0.0190(8) d . . .
C9 C Uani 0.2906(4) -0.0513(3) 0.12169(14) 1.000 0.0208(8) d . . .
C10 C Uani 0.1717(3) 0.1184(3) 0.19356(13) 1.000 0.0157(8) d . . .
C11 C Uani -0.0060(4) 0.0002(3) 0.09130(14) 1.000 0.0209(8) d . . .
C12 C Uani -0.0908(4) 0.0898(3) 0.11891(14) 1.000 0.0200(8) d . . .
C13 C Uani 0.0079(3) 0.2689(3) 0.23499(13) 1.000 0.0153(8) d . . .
C14 C Uani -0.1280(3) 0.3347(3) 0.22938(14) 1.000 0.0184(8) d . . .
C15 C Uani -0.1210(4) 0.4411(3) 0.28376(15) 1.000 0.0208(8) d . . .
C16 C Uani 0.0183(3) 0.4765(3) 0.34100(14) 1.000 0.0181(8) d . . .
C17 C Uani 0.1486(3) 0.4050(3) 0.34270(14) 1.000 0.0163(8) d . . .
C18 C Uani 0.4163(3) 0.3425(3) 0.23396(13) 1.000 0.0141(8) d . . .
C19 C Uani 0.4532(4) 0.5748(3) 0.19287(17) 1.000 0.0247(9) d . . .
C20 C Uani 0.2730(4) 0.6035(3) 0.17692(15) 1.000 0.0221(8) d . . .
C21 C Uani 0.1554(4) 0.5373(3) 0.11432(17) 1.000 0.0352(11) d . . .
C22 C Uani -0.0081(4) 0.5639(4) 0.10001(18) 1.000 0.0383(11) d . . .
C23 C Uani -0.0565(4) 0.6572(3) 0.14675(17) 1.000 0.0318(11) d . . .
C24 C Uani 0.0593(4) 0.7227(3) 0.20929(18) 1.000 0.0327(10) d . . .
C25 C Uani 0.2244(4) 0.6953(3) 0.22495(16) 1.000 0.0265(9) d . . .
C26 C Uani 0.2230(4) -0.0123(3) 0.36522(15) 1.000 0.0203(8) d . . .
C27 C Uani 0.1858(4) -0.1109(3) 0.41056(17) 1.000 0.0290(10) d . . .
F7 F Uani -0.5654(3) 0.3114(2) -0.04646(10) 1.000 0.0516(8) d . . .
F8 F Uani -0.3332(3) 0.2419(2) 0.00867(10) 1.000 0.0409(7) d . . .
F9 F Uani -0.4669(2) 0.19483(17) 0.09606(8) 1.000 0.0294(5) d . . .
F10 F Uani -0.7000(3) 0.2632(2) 0.04145(12) 1.000 0.0504(7) d . . .
F11 F Uani -0.5961(3) 0.10231(17) -0.01864(9) 1.000 0.0367(6) d . . .
F12 F Uani -0.4362(3) 0.40408(17) 0.06871(10) 1.000 0.0405(6) d . . .
H2 H Uiso 0.80000 -0.04880 0.26460 1.000 0.0300 c RU . .
H3 H Uiso 0.59300 -0.15360 0.15050 1.000 0.0300 c RU . .
H5 H Uiso 0.90250 0.11590 0.38530 1.000 0.0280 c RU . .
H6 H Uiso 0.97780 0.28880 0.48720 1.000 0.0300 c RU . .
H7 H Uiso 0.79070 0.43710 0.50350 1.000 0.0290 c RU . .
H8 H Uiso 0.53220 0.40520 0.42130 1.000 0.0230 c RU . .
H9A H Uiso 0.24380 -0.15120 0.11100 1.000 0.0250 c RU . .
H9B H Uiso 0.32710 -0.02480 0.07920 1.000 0.0250 c RU . .
H11 H Uiso -0.04850 -0.06480 0.04820 1.000 0.0250 c RU . .
H12 H Uiso -0.20320 0.10150 0.09930 1.000 0.0240 c RU . .
H14 H Uiso -0.22330 0.30780 0.18950 1.000 0.0220 c RU . .
H15 H Uiso -0.21180 0.48940 0.28160 1.000 0.0250 c RU . .
H16 H Uiso 0.02470 0.54930 0.37880 1.000 0.0220 c RU . .
H17 H Uiso 0.24430 0.43030 0.38240 1.000 0.0200 c RU . .
H19A H Uiso 0.50190 0.57520 0.15010 1.000 0.0300 c RU . .
H19B H Uiso 0.52940 0.64730 0.23150 1.000 0.0300 c RU . .
H21 H Uiso 0.18760 0.47360 0.08130 1.000 0.0420 c RU . .
H22 H Uiso -0.08840 0.51720 0.05730 1.000 0.0460 c RU . .
H23 H Uiso -0.16860 0.67630 0.13600 1.000 0.0380 c RU . .
H24 H Uiso 0.02640 0.78670 0.24190 1.000 0.0390 c RU . .
H25 H Uiso 0.30320 0.73960 0.26840 1.000 0.0320 c RU . .
H27A H Uiso 0.24010 -0.06920 0.46030 1.000 0.0440 c RU . .
H27B H Uiso 0.23190 -0.19150 0.39680 1.000 0.0440 c RU . .
H27C H Uiso 0.06040 -0.13840 0.40510 1.000 0.0440 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 N3 2.079(2) . . yes
Fe1 N6 2.086(2) . . yes
Fe1 N8 1.954(2) . . yes
Fe1 C1 1.839(3) . . yes
Fe1 C10 1.834(3) . . yes
Fe1 C18 1.852(3) . . yes
P1 F3 1.582(2) . . yes
P1 F4 1.599(3) . . yes
P1 F5 1.588(2) . . yes
P1 F6 1.589(2) . . yes
P1 F1 1.608(3) . . yes
P1 F2 1.564(3) . . yes
P2 F7 1.595(2) . . yes
P2 F10 1.588(3) . . yes
P2 F8 1.596(3) . . yes
P2 F9 1.6062(17) . . yes
P2 F12 1.5808(19) . . yes
P2 F11 1.5989(19) . . yes
N1 C2 1.399(4) . . yes
N1 C1 1.357(4) . . yes
N1 C4 1.401(4) . . yes
N2 C3 1.400(4) . . yes
N2 C1 1.342(4) . . yes
N2 C9 1.461(4) . . yes
N3 C8 1.339(3) . . yes
N3 C4 1.360(4) . . yes
N4 C10 1.344(3) . . yes
N4 C11 1.397(4) . . yes
N4 C9 1.461(4) . . yes
N5 C13 1.409(3) . . yes
N5 C12 1.396(4) . . yes
N5 C10 1.361(4) . . yes
N6 C13 1.355(3) . . yes
N6 C17 1.345(3) . . yes
N7 C18 1.152(4) . . yes
N7 C19 1.445(4) . . yes
N8 C26 1.138(4) . . yes
C2 C3 1.339(4) . . no
C4 C5 1.375(4) . . no
C5 C6 1.380(4) . . no
C6 C7 1.384(5) . . no
C7 C8 1.377(4) . . no
C11 C12 1.344(4) . . no
C13 C14 1.378(4) . . no
C14 C15 1.382(4) . . no
C15 C16 1.376(4) . . no
C16 C17 1.379(4) . . no
C19 C20 1.517(5) . . no
C20 C21 1.387(4) . . no
C20 C25 1.384(4) . . no
C21 C22 1.379(5) . . no
C22 C23 1.377(5) . . no
C23 C24 1.379(5) . . no
C24 C25 1.396(5) . . no
C26 C27 1.460(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19A 0.9900 . . no
C19 H19B 0.9900 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C27 H27A 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
N3 Fe1 N6 115.09(9) . . . yes
N3 Fe1 N8 85.65(9) . . . yes
N3 Fe1 C1 79.61(11) . . . yes
N3 Fe1 C10 165.43(11) . . . yes
N3 Fe1 C18 91.09(10) . . . yes
N6 Fe1 N8 90.02(9) . . . yes
N6 Fe1 C1 165.27(11) . . . yes
N6 Fe1 C10 79.47(10) . . . yes
N6 Fe1 C18 83.34(10) . . . yes
N8 Fe1 C1 90.19(12) . . . yes
N8 Fe1 C10 94.23(11) . . . yes
N8 Fe1 C18 170.57(11) . . . yes
C1 Fe1 C10 85.83(12) . . . yes
C1 Fe1 C18 97.94(13) . . . yes
C10 Fe1 C18 91.14(12) . . . yes
F1 P1 F5 89.19(13) . . . yes
F1 P1 F6 90.34(12) . . . yes
F2 P1 F3 93.76(15) . . . yes
F2 P1 F4 177.61(15) . . . yes
F2 P1 F5 90.63(14) . . . yes
F2 P1 F6 90.25(13) . . . yes
F3 P1 F4 88.58(12) . . . yes
F3 P1 F5 89.34(13) . . . yes
F3 P1 F6 91.07(12) . . . yes
F4 P1 F5 89.90(13) . . . yes
F4 P1 F6 89.21(12) . . . yes
F5 P1 F6 179.00(13) . . . yes
F1 P1 F2 89.80(15) . . . yes
F1 P1 F3 176.17(14) . . . yes
F1 P1 F4 87.88(13) . . . yes
F8 P2 F10 178.59(12) . . . yes
F8 P2 F11 89.31(12) . . . yes
F8 P2 F12 90.21(12) . . . yes
F9 P2 F10 89.68(11) . . . yes
F9 P2 F11 89.69(9) . . . yes
F9 P2 F12 89.62(10) . . . yes
F10 P2 F11 89.63(12) . . . yes
F10 P2 F12 90.84(12) . . . yes
F11 P2 F12 179.17(12) . . . yes
F7 P2 F12 91.18(11) . . . yes
F8 P2 F9 89.39(10) . . . yes
F7 P2 F10 90.92(13) . . . yes
F7 P2 F8 90.00(12) . . . yes
F7 P2 F9 179.00(11) . . . yes
F7 P2 F11 89.50(10) . . . yes
C1 N1 C2 110.6(2) . . . yes
C1 N1 C4 116.1(2) . . . yes
C2 N1 C4 133.4(2) . . . yes
C1 N2 C3 110.2(2) . . . yes
C3 N2 C9 123.9(2) . . . yes
C1 N2 C9 126.0(3) . . . yes
Fe1 N3 C8 130.58(19) . . . yes
Fe1 N3 C4 112.54(17) . . . yes
C4 N3 C8 116.9(2) . . . yes
C10 N4 C11 110.1(2) . . . yes
C9 N4 C11 123.7(2) . . . yes
C9 N4 C10 126.0(2) . . . yes
C12 N5 C13 133.3(2) . . . yes
C10 N5 C12 111.0(2) . . . yes
C10 N5 C13 115.7(2) . . . yes
C13 N6 C17 116.5(2) . . . yes
Fe1 N6 C13 112.86(17) . . . yes
Fe1 N6 C17 130.07(18) . . . yes
C18 N7 C19 168.5(3) . . . yes
Fe1 N8 C26 172.4(3) . . . yes
Fe1 C1 N2 135.2(2) . . . yes
Fe1 C1 N1 119.0(2) . . . yes
N1 C1 N2 105.6(3) . . . yes
N1 C2 C3 106.2(3) . . . yes
N2 C3 C2 107.5(3) . . . yes
N1 C4 C5 124.1(3) . . . yes
N1 C4 N3 112.4(2) . . . yes
N3 C4 C5 123.6(3) . . . yes
C4 C5 C6 118.2(3) . . . no
C5 C6 C7 119.2(3) . . . no
C6 C7 C8 119.0(3) . . . no
N3 C8 C7 123.1(3) . . . yes
N2 C9 N4 111.2(2) . . . yes
Fe1 C10 N4 135.1(2) . . . yes
Fe1 C10 N5 119.52(19) . . . yes
N4 C10 N5 105.3(2) . . . yes
N4 C11 C12 107.9(2) . . . yes
N5 C12 C11 105.7(3) . . . yes
N6 C13 C14 124.1(2) . . . yes
N5 C13 N6 112.2(2) . . . yes
N5 C13 C14 123.8(2) . . . yes
C13 C14 C15 117.7(3) . . . no
C14 C15 C16 119.6(3) . . . no
C15 C16 C17 119.1(3) . . . no
N6 C17 C16 123.0(2) . . . yes
Fe1 C18 N7 169.1(2) . . . yes
N7 C19 C20 110.1(3) . . . yes
C19 C20 C25 120.2(3) . . . no
C21 C20 C25 119.5(3) . . . no
C19 C20 C21 120.3(3) . . . no
C20 C21 C22 120.1(3) . . . no
C21 C22 C23 120.9(3) . . . no
C22 C23 C24 119.4(3) . . . no
C23 C24 C25 120.4(3) . . . no
C20 C25 C24 119.8(3) . . . no
N8 C26 C27 179.0(3) . . . yes
C3 C2 H2 127.00 . . . no
N1 C2 H2 127.00 . . . no
C2 C3 H3 126.00 . . . no
N2 C3 H3 126.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
N3 C8 H8 118.00 . . . no
C7 C8 H8 118.00 . . . no
H9A C9 H9B 108.00 . . . no
N4 C9 H9B 109.00 . . . no
N2 C9 H9A 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
C12 C11 H11 126.00 . . . no
N4 C11 H11 126.00 . . . no
N5 C12 H12 127.00 . . . no
C11 C12 H12 127.00 . . . no
C13 C14 H14 121.00 . . . no
C15 C14 H14 121.00 . . . no
C16 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 118.00 . . . no
N6 C17 H17 119.00 . . . no
H19A C19 H19B 108.00 . . . no
N7 C19 H19A 110.00 . . . no
N7 C19 H19B 110.00 . . . no
C20 C19 H19A 110.00 . . . no
C20 C19 H19B 110.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C24 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C20 C25 H25 120.00 . . . no
H27B C27 H27C 109.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 110.00 . . . no
C26 C27 H27C 110.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 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
N6 Fe1 N3 C4 173.42(17) . . . . no
N6 Fe1 N3 C8 -5.6(3) . . . . no
N8 Fe1 N3 C4 85.43(19) . . . . no
N8 Fe1 N3 C8 -93.5(2) . . . . no
C1 Fe1 N3 C4 -5.6(2) . . . . no
C1 Fe1 N3 C8 175.5(3) . . . . no
C18 Fe1 N3 C4 -103.4(2) . . . . no
C18 Fe1 N3 C8 77.6(2) . . . . no
N3 Fe1 N6 C13 176.48(17) . . . . no
N3 Fe1 N6 C17 5.5(3) . . . . no
N8 Fe1 N6 C13 -98.31(19) . . . . no
N8 Fe1 N6 C17 90.7(2) . . . . no
C10 Fe1 N6 C13 -4.0(2) . . . . no
C10 Fe1 N6 C17 -175.0(3) . . . . no
C18 Fe1 N6 C13 88.4(2) . . . . no
C18 Fe1 N6 C17 -82.6(2) . . . . no
N3 Fe1 C1 N1 5.7(2) . . . . no
N3 Fe1 C1 N2 178.5(3) . . . . no
N8 Fe1 C1 N1 -79.8(2) . . . . no
N8 Fe1 C1 N2 93.0(3) . . . . no
C10 Fe1 C1 N1 -174.1(2) . . . . no
C10 Fe1 C1 N2 -1.2(3) . . . . no
C18 Fe1 C1 N1 95.4(2) . . . . no
C18 Fe1 C1 N2 -91.8(3) . . . . no
N6 Fe1 C10 N4 -177.7(3) . . . . no
N6 Fe1 C10 N5 1.4(2) . . . . no
N8 Fe1 C10 N4 -88.4(3) . . . . no
N8 Fe1 C10 N5 90.6(2) . . . . no
C1 Fe1 C10 N4 1.4(3) . . . . no
C1 Fe1 C10 N5 -179.5(2) . . . . no
C18 Fe1 C10 N4 99.3(3) . . . . no
C18 Fe1 C10 N5 -81.6(2) . . . . no
C2 N1 C1 Fe1 176.5(2) . . . . no
C4 N1 C1 Fe1 -5.1(3) . . . . no
C2 N1 C1 N2 1.7(3) . . . . no
C4 N1 C1 N2 -179.8(2) . . . . no
C2 N1 C4 N3 177.9(3) . . . . no
C1 N1 C2 C3 -1.1(3) . . . . no
C1 N1 C4 N3 -0.1(3) . . . . no
C2 N1 C4 C5 -1.0(5) . . . . no
C4 N1 C2 C3 -179.2(3) . . . . no
C1 N1 C4 C5 -179.0(3) . . . . no
C9 N2 C1 Fe1 6.2(5) . . . . no
C3 N2 C1 Fe1 -175.2(3) . . . . no
C1 N2 C3 C2 1.1(3) . . . . no
C3 N2 C1 N1 -1.7(3) . . . . no
C9 N2 C1 N1 179.7(2) . . . . no
C9 N2 C3 C2 179.8(3) . . . . no
C3 N2 C9 N4 172.0(2) . . . . no
C1 N2 C9 N4 -9.5(4) . . . . no
C8 N3 C4 C5 2.4(4) . . . . no
Fe1 N3 C4 N1 4.4(3) . . . . no
Fe1 N3 C8 C7 178.3(2) . . . . no
C8 N3 C4 N1 -176.5(2) . . . . no
Fe1 N3 C4 C5 -176.7(2) . . . . no
C4 N3 C8 C7 -0.6(4) . . . . no
C10 N4 C11 C12 0.8(3) . . . . no
C9 N4 C11 C12 -174.2(3) . . . . no
C10 N4 C9 N2 9.7(4) . . . . no
C11 N4 C9 N2 -176.0(2) . . . . no
C11 N4 C10 N5 -0.7(3) . . . . no
C9 N4 C10 Fe1 -6.6(4) . . . . no
C11 N4 C10 Fe1 178.5(2) . . . . no
C9 N4 C10 N5 174.2(2) . . . . no
C13 N5 C10 Fe1 1.4(3) . . . . no
C12 N5 C10 N4 0.3(3) . . . . no
C13 N5 C10 N4 -179.3(2) . . . . no
C12 N5 C10 Fe1 -179.0(2) . . . . no
C10 N5 C12 C11 0.2(3) . . . . no
C13 N5 C12 C11 179.7(3) . . . . no
C10 N5 C13 N6 -4.8(3) . . . . no
C12 N5 C13 N6 175.7(3) . . . . no
C10 N5 C13 C14 173.7(3) . . . . no
C12 N5 C13 C14 -5.8(5) . . . . no
Fe1 N6 C13 N5 5.7(3) . . . . no
C17 N6 C13 C14 -0.5(4) . . . . no
Fe1 N6 C13 C14 -172.8(2) . . . . no
C13 N6 C17 C16 0.2(4) . . . . no
C17 N6 C13 N5 178.0(2) . . . . no
Fe1 N6 C17 C16 170.9(2) . . . . no
N1 C2 C3 N2 0.0(3) . . . . no
N1 C4 C5 C6 176.5(3) . . . . no
N3 C4 C5 C6 -2.3(5) . . . . no
C4 C5 C6 C7 0.3(4) . . . . no
C5 C6 C7 C8 1.4(5) . . . . no
C6 C7 C8 N3 -1.2(5) . . . . no
N4 C11 C12 N5 -0.6(3) . . . . no
N6 C13 C14 C15 0.7(4) . . . . no
N5 C13 C14 C15 -177.6(3) . . . . no
C13 C14 C15 C16 -0.5(4) . . . . no
C14 C15 C16 C17 0.2(4) . . . . no
C15 C16 C17 N6 0.0(4) . . . . no
N7 C19 C20 C21 -75.3(4) . . . . no
N7 C19 C20 C25 104.3(3) . . . . no
C19 C20 C21 C22 -179.9(3) . . . . no
C25 C20 C21 C22 0.5(5) . . . . no
C19 C20 C25 C24 179.0(3) . . . . no
C21 C20 C25 C24 -1.5(5) . . . . no
C20 C21 C22 C23 0.9(5) . . . . no
C21 C22 C23 C24 -1.3(5) . . . . no
C22 C23 C24 C25 0.3(5) . . . . no
C23 C24 C25 C20 1.0(5) . . . . no



#===END
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1422724'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H35 Fe N9 O3, 2(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            'C41 H35 F12 Fe N9 O3 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1047.57
_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           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   8.0891(1)
_cell_length_b                   21.8620(3)
_cell_length_c                   24.9410(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.721(1)
_cell_angle_gamma                90
_cell_volume                     4380.35(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.4852
_cell_measurement_theta_max      26.3877

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.168
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           10 s per frame
dx                                  50 mm
1478 frames measured in 2 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            44310
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8851
# number of observed reflections (> n sig(I))
_reflns_number_gt                7998
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 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)+(0.0549P)²+4.5379P] 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         8851
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.095

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

# 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 0.23765(3) 0.29480(2) 0.25953(2) 1.000 0.0153(1) d . . .
P1 P Uani 0.69522(7) 0.57150(3) 0.38160(2) 1.000 0.0261(2) d . . .
P2 P Uani 0.76122(7) 0.13845(3) 0.53658(2) 1.000 0.0280(2) d . . .
O1 O Uani -0.21805(18) 0.38510(7) 0.54106(6) 1.000 0.0255(4) d . . .
O2 O Uani 0.6579(2) -0.04571(6) 0.37815(6) 1.000 0.0296(4) d . . .
O3 O Uani -0.1204(2) 0.63846(8) 0.13212(9) 1.000 0.0457(6) d . . .
N1 N Uani 0.1646(2) 0.25057(7) 0.15426(7) 1.000 0.0217(5) d . . .
F1 F Uani 0.5453(2) 0.53752(7) 0.34559(6) 1.000 0.0450(5) d . . .
F2 F Uani 0.8236(2) 0.52199(7) 0.36366(8) 1.000 0.0562(6) d . . .
N2 N Uani 0.3981(2) 0.29672(7) 0.15735(7) 1.000 0.0220(5) d . . .
F3 F Uani 0.84356(17) 0.60523(7) 0.41780(6) 1.000 0.0414(4) d . . .
N3 N Uani 0.0233(2) 0.25040(7) 0.22822(7) 1.000 0.0192(4) d . . .
F4 F Uani 0.56666(17) 0.62024(7) 0.40051(6) 1.000 0.0413(5) d . . .
N4 N Uani 0.5573(2) 0.34658(8) 0.23330(7) 1.000 0.0225(5) d . . .
F5 F Uani 0.7261(2) 0.61404(7) 0.33179(6) 1.000 0.0489(5) d . . .
N5 N Uani 0.5429(2) 0.35426(8) 0.31827(7) 1.000 0.0239(5) d . . .
F6 F Uani 0.66367(19) 0.52882(7) 0.43175(6) 1.000 0.0412(5) d . . .
N6 N Uani 0.5100(2) 0.28773(8) 0.39000(7) 1.000 0.0269(5) d . . .
N7 N Uani 0.0983(2) 0.31917(8) 0.36522(7) 1.000 0.0224(5) d . . .
N8 N Uani 0.3967(2) 0.17307(7) 0.29567(7) 1.000 0.0217(5) d . . .
N9 N Uani 0.1029(2) 0.42058(7) 0.22644(7) 1.000 0.0232(5) d . . .
C1 C Uani 0.2802(2) 0.28116(8) 0.18790(8) 1.000 0.0181(5) d . . .
C2 C Uani 0.2111(3) 0.24747(10) 0.10228(9) 1.000 0.0299(6) d . . .
C3 C Uani 0.3572(3) 0.27652(10) 0.10387(9) 1.000 0.0300(6) d . . .
C4 C Uani 0.0215(2) 0.23184(9) 0.17653(8) 1.000 0.0216(6) d . . .
C5 C Uani -0.1061(3) 0.19862(10) 0.14854(9) 1.000 0.0297(7) d . . .
C6 C Uani -0.2418(3) 0.18454(10) 0.17519(10) 1.000 0.0339(7) d . . .
C7 C Uani -0.2441(3) 0.20325(10) 0.22794(10) 1.000 0.0311(7) d . . .
C8 C Uani -0.1099(2) 0.23586(9) 0.25342(9) 1.000 0.0244(6) d . . .
C9 C Uani 0.5377(3) 0.33617(9) 0.17504(8) 1.000 0.0250(6) d . . .
C10 C Uani 0.4573(2) 0.33207(8) 0.27189(8) 1.000 0.0192(5) d . . .
C11 C Uani 0.6980(3) 0.37863(10) 0.25522(10) 1.000 0.0309(7) d . . .
C12 C Uani 0.6888(3) 0.38374(10) 0.30810(10) 1.000 0.0320(7) d . . .
C13 C Uani 0.5027(2) 0.34531(9) 0.37250(8) 1.000 0.0239(6) d . . .
C14 C Uani 0.4692(3) 0.39569(10) 0.40292(9) 1.000 0.0289(6) d . . .
C15 C Uani 0.4367(3) 0.38547(11) 0.45539(9) 1.000 0.0320(7) d . . .
C16 C Uani 0.4402(3) 0.32607(11) 0.47484(9) 1.000 0.0319(7) d . . .
C17 C Uani 0.4779(3) 0.27910(11) 0.44105(9) 1.000 0.0309(7) d . . .
C18 C Uani 0.1618(2) 0.30879(9) 0.32696(8) 1.000 0.0198(5) d . . .
C19 C Uani 0.0199(2) 0.33677(9) 0.40996(8) 1.000 0.0206(5) d . . .
C20 C Uani 0.0072(2) 0.39854(9) 0.42167(8) 1.000 0.0224(6) d . . .
C21 C Uani -0.0725(2) 0.41691(9) 0.46539(8) 1.000 0.0223(6) d . . .
C22 C Uani -0.1371(2) 0.37289(9) 0.49748(8) 1.000 0.0208(5) d . . .
C23 C Uani -0.1240(3) 0.31077(10) 0.48522(8) 1.000 0.0247(6) d . . .
C24 C Uani -0.0467(3) 0.29249(9) 0.44130(8) 1.000 0.0248(6) d . . .
C25 C Uani -0.2296(3) 0.44763(10) 0.55686(9) 1.000 0.0300(6) d . . .
C26 C Uani 0.3343(2) 0.21892(9) 0.28227(7) 1.000 0.0186(5) d . . .
C27 C Uani 0.4704(3) 0.11852(9) 0.31654(8) 1.000 0.0216(6) d . . .
C28 C Uani 0.5526(3) 0.11816(10) 0.36830(9) 1.000 0.0286(6) d . . .
C29 C Uani 0.6181(3) 0.06365(10) 0.39021(9) 1.000 0.0302(6) d . . .
C30 C Uani 0.6012(3) 0.01034(9) 0.35970(9) 1.000 0.0241(6) d . . .
C31 C Uani 0.5247(3) 0.01194(9) 0.30693(9) 1.000 0.0277(6) d . . .
C32 C Uani 0.4569(3) 0.06582(9) 0.28515(8) 1.000 0.0261(6) d . . .
C33 C Uani 0.7174(3) -0.05054(11) 0.43461(10) 1.000 0.0371(7) d . . .
C34 C Uani 0.1523(2) 0.37214(9) 0.23878(8) 1.000 0.0193(5) d . . .
C35 C Uani 0.0400(2) 0.47547(9) 0.20321(9) 1.000 0.0227(6) d . . .
C36 C Uani -0.0172(3) 0.47551(10) 0.14899(10) 1.000 0.0323(7) d . . .
C37 C Uani -0.0742(3) 0.52917(11) 0.12378(10) 1.000 0.0354(7) d . . .
C38 C Uani -0.0720(3) 0.58284(10) 0.15351(10) 1.000 0.0313(7) d . . .
C39 C Uani -0.0209(3) 0.58169(10) 0.20862(12) 1.000 0.0413(8) d . . .
C40 C Uani 0.0361(3) 0.52832(10) 0.23407(10) 1.000 0.0354(7) d . . .
C41 C Uani -0.1767(4) 0.63995(14) 0.07541(14) 1.000 0.0550(10) d . . .
F7 F Uani 0.8226(2) 0.07295(6) 0.51842(6) 1.000 0.0415(5) d . . .
F8 F Uani 0.6994(2) 0.20455(6) 0.55542(6) 1.000 0.0428(5) d . . .
F9 F Uani 0.8076(2) 0.16728(6) 0.48179(6) 1.000 0.0447(5) d . . .
F10 F Uani 0.9407(2) 0.15153(8) 0.56609(7) 1.000 0.0558(6) d . . .
F11 F Uani 0.7039(2) 0.10803(7) 0.58949(6) 1.000 0.0523(6) d . . .
F12 F Uani 0.5770(2) 0.12556(8) 0.50607(8) 1.000 0.0549(6) d . . .
H2 H Uiso 0.15090 0.22850 0.07170 1.000 0.0360 c RU . .
H3 H Uiso 0.42090 0.28240 0.07460 1.000 0.0360 c RU . .
H5 H Uiso -0.10080 0.18590 0.11230 1.000 0.0360 c RU . .
H6 H Uiso -0.33280 0.16220 0.15730 1.000 0.0410 c RU . .
H7 H Uiso -0.33670 0.19390 0.24670 1.000 0.0370 c RU . .
H8 H Uiso -0.11210 0.24830 0.28980 1.000 0.0290 c RU . .
H9A H Uiso 0.52180 0.37600 0.15630 1.000 0.0300 c RU . .
H9B H Uiso 0.64090 0.31750 0.16470 1.000 0.0300 c RU . .
H11 H Uiso 0.78410 0.39400 0.23610 1.000 0.0370 c RU . .
H12 H Uiso 0.76670 0.40360 0.33380 1.000 0.0380 c RU . .
H14 H Uiso 0.46840 0.43580 0.38830 1.000 0.0350 c RU . .
H15 H Uiso 0.41240 0.41870 0.47780 1.000 0.0380 c RU . .
H16 H Uiso 0.41730 0.31770 0.51060 1.000 0.0380 c RU . .
H17 H Uiso 0.48130 0.23850 0.45480 1.000 0.0370 c RU . .
H20 H Uiso 0.05290 0.42820 0.39980 1.000 0.0270 c RU . .
H21 H Uiso -0.08280 0.45910 0.47330 1.000 0.0270 c RU . .
H23 H Uiso -0.16840 0.28090 0.50720 1.000 0.0300 c RU . .
H24 H Uiso -0.03920 0.25030 0.43260 1.000 0.0300 c RU . .
H25A H Uiso -0.28440 0.47140 0.52650 1.000 0.0450 c RU . .
H25B H Uiso -0.11760 0.46390 0.56740 1.000 0.0450 c RU . .
H25C H Uiso -0.29480 0.45040 0.58750 1.000 0.0450 c RU . .
H28 H Uiso 0.56430 0.15490 0.38880 1.000 0.0340 c RU . .
H29 H Uiso 0.67420 0.06280 0.42590 1.000 0.0360 c RU . .
H31 H Uiso 0.51880 -0.02420 0.28560 1.000 0.0330 c RU . .
H32 H Uiso 0.40210 0.06680 0.24930 1.000 0.0310 c RU . .
H33A H Uiso 0.74620 -0.09320 0.44340 1.000 0.0560 c RU . .
H33B H Uiso 0.63030 -0.03690 0.45610 1.000 0.0560 c RU . .
H33C H Uiso 0.81630 -0.02480 0.44280 1.000 0.0560 c RU . .
H36 H Uiso -0.01760 0.43860 0.12880 1.000 0.0390 c RU . .
H37 H Uiso -0.11440 0.52920 0.08640 1.000 0.0420 c RU . .
H39 H Uiso -0.02510 0.61820 0.22910 1.000 0.0500 c RU . .
H40 H Uiso 0.07170 0.52770 0.27170 1.000 0.0420 c RU . .
H41A H Uiso -0.08730 0.62580 0.05510 1.000 0.0830 c RU . .
H41B H Uiso -0.20740 0.68190 0.06460 1.000 0.0830 c RU . .
H41C H Uiso -0.27380 0.61320 0.06770 1.000 0.0830 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 N3 2.0595(17) . . yes
Fe1 C1 1.882(2) . . yes
Fe1 C10 1.9462(17) . . yes
Fe1 C18 1.882(2) . . yes
Fe1 C26 1.892(2) . . yes
Fe1 C34 1.876(2) . . yes
P1 F4 1.5982(16) . . yes
P1 F5 1.5948(16) . . yes
P1 F6 1.6047(16) . . yes
P1 F1 1.6044(17) . . yes
P1 F2 1.5997(17) . . yes
P1 F3 1.5954(16) . . yes
P2 F7 1.5984(15) . . yes
P2 F8 1.6168(15) . . yes
P2 F9 1.5892(16) . . yes
P2 F12 1.6167(18) . . yes
P2 F10 1.5752(17) . . yes
P2 F11 1.5943(16) . . yes
O1 C22 1.359(2) . . yes
O1 C25 1.429(3) . . yes
O2 C30 1.369(2) . . yes
O2 C33 1.438(3) . . yes
O3 C38 1.367(3) . . yes
O3 C41 1.435(4) . . yes
N1 C4 1.402(2) . . yes
N1 C1 1.357(2) . . yes
N1 C2 1.393(3) . . yes
N2 C9 1.448(3) . . yes
N2 C3 1.407(3) . . yes
N2 C1 1.333(2) . . yes
N3 C4 1.350(3) . . yes
N3 C8 1.347(2) . . yes
N4 C9 1.461(3) . . yes
N4 C10 1.365(2) . . yes
N4 C11 1.393(3) . . yes
N5 C12 1.394(3) . . yes
N5 C13 1.441(3) . . yes
N5 C10 1.366(3) . . yes
N6 C13 1.331(3) . . yes
N6 C17 1.342(3) . . yes
N7 C18 1.158(3) . . yes
N7 C19 1.400(3) . . yes
N8 C26 1.154(2) . . yes
N8 C27 1.406(3) . . yes
N9 C35 1.402(3) . . yes
N9 C34 1.161(2) . . yes
C2 C3 1.338(3) . . no
C4 C5 1.383(3) . . no
C5 C6 1.383(3) . . no
C6 C7 1.380(3) . . no
C7 C8 1.389(3) . . no
C11 C12 1.334(3) . . no
C13 C14 1.382(3) . . no
C14 C15 1.383(3) . . no
C15 C16 1.385(3) . . no
C16 C17 1.385(3) . . no
C19 C20 1.388(3) . . no
C19 C24 1.392(3) . . no
C20 C21 1.389(3) . . no
C21 C22 1.392(3) . . no
C22 C23 1.399(3) . . no
C23 C24 1.382(3) . . no
C27 C28 1.381(3) . . no
C27 C32 1.390(3) . . no
C28 C29 1.390(3) . . no
C29 C30 1.390(3) . . no
C30 C31 1.388(3) . . no
C31 C32 1.383(3) . . no
C35 C36 1.377(3) . . no
C35 C40 1.391(3) . . no
C36 C37 1.384(3) . . no
C37 C38 1.387(3) . . no
C38 C39 1.388(4) . . no
C39 C40 1.381(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25B 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25C 0.9800 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41A 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
N3 Fe1 C1 78.74(7) . . . yes
N3 Fe1 C10 165.90(8) . . . yes
N3 Fe1 C18 93.86(7) . . . yes
N3 Fe1 C26 90.03(7) . . . yes
N3 Fe1 C34 93.09(7) . . . yes
C1 Fe1 C10 87.23(8) . . . yes
C1 Fe1 C18 171.55(7) . . . yes
C1 Fe1 C26 91.75(8) . . . yes
C1 Fe1 C34 89.04(8) . . . yes
C10 Fe1 C18 100.23(8) . . . yes
C10 Fe1 C26 88.97(7) . . . yes
C10 Fe1 C34 88.05(8) . . . yes
C18 Fe1 C26 92.36(8) . . . yes
C18 Fe1 C34 87.25(9) . . . yes
C26 Fe1 C34 176.88(8) . . . yes
F2 P1 F5 90.61(9) . . . yes
F2 P1 F6 89.56(9) . . . yes
F3 P1 F4 89.84(8) . . . yes
F3 P1 F5 89.73(8) . . . yes
F3 P1 F6 90.31(8) . . . yes
F4 P1 F5 90.44(8) . . . yes
F4 P1 F6 89.39(8) . . . yes
F5 P1 F6 179.83(9) . . . yes
F2 P1 F4 178.94(9) . . . yes
F1 P1 F2 90.17(9) . . . yes
F1 P1 F3 179.56(8) . . . yes
F1 P1 F4 89.92(8) . . . yes
F1 P1 F5 90.63(8) . . . yes
F1 P1 F6 89.33(8) . . . yes
F2 P1 F3 90.07(9) . . . yes
F7 P2 F8 179.57(8) . . . yes
F8 P2 F12 89.61(9) . . . yes
F9 P2 F10 91.85(9) . . . yes
F9 P2 F11 176.36(9) . . . yes
F9 P2 F12 87.81(9) . . . yes
F10 P2 F11 91.74(9) . . . yes
F10 P2 F12 179.54(10) . . . yes
F11 P2 F12 88.60(9) . . . yes
F8 P2 F11 90.14(8) . . . yes
F7 P2 F9 89.96(8) . . . yes
F7 P2 F10 89.72(9) . . . yes
F7 P2 F11 89.48(8) . . . yes
F7 P2 F12 90.59(9) . . . yes
F8 P2 F9 90.44(8) . . . yes
F8 P2 F10 90.08(9) . . . yes
C22 O1 C25 117.49(16) . . . yes
C30 O2 C33 117.10(16) . . . yes
C38 O3 C41 116.6(2) . . . yes
C2 N1 C4 132.82(18) . . . yes
C1 N1 C2 110.96(17) . . . yes
C1 N1 C4 116.10(16) . . . yes
C1 N2 C9 124.23(17) . . . yes
C1 N2 C3 110.93(17) . . . yes
C3 N2 C9 124.34(17) . . . yes
Fe1 N3 C8 128.17(14) . . . yes
Fe1 N3 C4 114.73(12) . . . yes
C4 N3 C8 117.05(17) . . . yes
C10 N4 C11 111.38(17) . . . yes
C9 N4 C10 131.36(17) . . . yes
C9 N4 C11 117.22(18) . . . yes
C12 N5 C13 121.50(17) . . . yes
C10 N5 C12 111.49(17) . . . yes
C10 N5 C13 126.80(16) . . . yes
C13 N6 C17 115.96(18) . . . yes
C18 N7 C19 175.2(2) . . . yes
C26 N8 C27 175.1(2) . . . yes
C34 N9 C35 171.0(2) . . . yes
Fe1 C1 N2 136.45(14) . . . yes
Fe1 C1 N1 118.39(13) . . . yes
N1 C1 N2 105.05(17) . . . yes
N1 C2 C3 106.44(19) . . . yes
N2 C3 C2 106.61(19) . . . yes
N1 C4 C5 123.74(19) . . . yes
N3 C4 C5 124.34(17) . . . yes
N1 C4 N3 111.92(16) . . . yes
C4 C5 C6 117.5(2) . . . no
C5 C6 C7 119.5(2) . . . no
C6 C7 C8 119.4(2) . . . no
N3 C8 C7 122.2(2) . . . yes
N2 C9 N4 112.69(17) . . . yes
N4 C10 N5 103.36(15) . . . yes
Fe1 C10 N5 130.23(14) . . . yes
Fe1 C10 N4 126.22(14) . . . yes
N4 C11 C12 107.0(2) . . . yes
N5 C12 C11 106.7(2) . . . yes
N5 C13 N6 115.46(17) . . . yes
N5 C13 C14 119.17(18) . . . yes
N6 C13 C14 125.28(19) . . . yes
C13 C14 C15 117.5(2) . . . no
C14 C15 C16 119.0(2) . . . no
C15 C16 C17 118.6(2) . . . no
N6 C17 C16 123.6(2) . . . yes
Fe1 C18 N7 172.34(16) . . . yes
N7 C19 C20 119.12(17) . . . yes
C20 C19 C24 121.03(18) . . . no
N7 C19 C24 119.84(18) . . . yes
C19 C20 C21 119.93(18) . . . no
C20 C21 C22 119.43(18) . . . no
O1 C22 C21 124.91(18) . . . yes
C21 C22 C23 120.16(18) . . . no
O1 C22 C23 114.92(17) . . . yes
C22 C23 C24 120.45(19) . . . no
C19 C24 C23 118.99(19) . . . no
Fe1 C26 N8 178.37(16) . . . yes
N8 C27 C28 119.20(18) . . . yes
N8 C27 C32 119.52(18) . . . yes
C28 C27 C32 121.28(19) . . . no
C27 C28 C29 119.5(2) . . . no
C28 C29 C30 119.7(2) . . . no
C29 C30 C31 120.17(19) . . . no
O2 C30 C29 124.0(2) . . . yes
O2 C30 C31 115.85(18) . . . yes
C30 C31 C32 120.41(19) . . . no
C27 C32 C31 118.89(19) . . . no
Fe1 C34 N9 178.44(16) . . . yes
N9 C35 C40 120.9(2) . . . yes
N9 C35 C36 118.06(18) . . . yes
C36 C35 C40 121.1(2) . . . no
C35 C36 C37 120.2(2) . . . no
C36 C37 C38 119.4(2) . . . no
C37 C38 C39 119.8(2) . . . no
O3 C38 C37 124.0(2) . . . yes
O3 C38 C39 116.2(2) . . . yes
C38 C39 C40 121.0(2) . . . no
C35 C40 C39 118.4(2) . . . no
C3 C2 H2 127.00 . . . no
N1 C2 H2 127.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C8 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
N3 C8 H8 119.00 . . . no
C7 C8 H8 119.00 . . . no
N2 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
N2 C9 H9A 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N4 C9 H9B 109.00 . . . no
N4 C11 H11 126.00 . . . no
C12 C11 H11 127.00 . . . no
C11 C12 H12 127.00 . . . no
N5 C12 H12 127.00 . . . no
C15 C14 H14 121.00 . . . no
C13 C14 H14 121.00 . . . no
C16 C15 H15 120.00 . . . no
C14 C15 H15 121.00 . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C16 C17 H17 118.00 . . . no
N6 C17 H17 118.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C24 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
C19 C24 H24 120.00 . . . no
C23 C24 H24 121.00 . . . no
O1 C25 H25C 109.00 . . . no
O1 C25 H25B 109.00 . . . no
O1 C25 H25A 109.00 . . . no
H25B C25 H25C 109.00 . . . no
H25A C25 H25B 110.00 . . . no
H25A C25 H25C 109.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C30 C29 H29 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 121.00 . . . no
C31 C32 H32 121.00 . . . no
H33A C33 H33B 110.00 . . . no
O2 C33 H33A 109.00 . . . no
O2 C33 H33B 109.00 . . . no
O2 C33 H33C 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C38 C37 H37 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C39 H39 119.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 121.00 . . . no
C35 C40 H40 121.00 . . . no
H41B C41 H41C 109.00 . . . no
O3 C41 H41A 110.00 . . . no
O3 C41 H41B 109.00 . . . no
O3 C41 H41C 110.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 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
C1 Fe1 N3 C4 3.01(14) . . . . no
C1 Fe1 N3 C8 -179.82(17) . . . . no
C18 Fe1 N3 C4 178.87(14) . . . . no
C18 Fe1 N3 C8 -3.97(17) . . . . no
C26 Fe1 N3 C4 -88.77(14) . . . . no
C26 Fe1 N3 C8 88.40(17) . . . . no
C34 Fe1 N3 C4 91.42(14) . . . . no
C34 Fe1 N3 C8 -91.42(17) . . . . no
N3 Fe1 C1 N1 -1.67(14) . . . . no
N3 Fe1 C1 N2 174.1(2) . . . . no
C10 Fe1 C1 N1 176.89(15) . . . . no
C10 Fe1 C1 N2 -7.4(2) . . . . no
C26 Fe1 C1 N1 88.01(15) . . . . no
C26 Fe1 C1 N2 -96.2(2) . . . . no
C34 Fe1 C1 N1 -95.01(15) . . . . no
C34 Fe1 C1 N2 80.8(2) . . . . no
C1 Fe1 C10 N4 10.18(16) . . . . no
C1 Fe1 C10 N5 -175.67(18) . . . . no
C18 Fe1 C10 N4 -165.81(16) . . . . no
C18 Fe1 C10 N5 8.35(19) . . . . no
C26 Fe1 C10 N4 101.99(17) . . . . no
C26 Fe1 C10 N5 -83.86(18) . . . . no
C34 Fe1 C10 N4 -78.95(17) . . . . no
C34 Fe1 C10 N5 95.20(18) . . . . no
C25 O1 C22 C21 -3.6(3) . . . . no
C25 O1 C22 C23 177.59(18) . . . . no
C33 O2 C30 C29 8.8(3) . . . . no
C33 O2 C30 C31 -171.9(2) . . . . no
C41 O3 C38 C37 0.2(3) . . . . no
C41 O3 C38 C39 -178.8(2) . . . . no
C2 N1 C1 Fe1 176.65(14) . . . . no
C2 N1 C1 N2 -0.3(2) . . . . no
C4 N1 C1 Fe1 0.2(2) . . . . no
C4 N1 C1 N2 -176.81(15) . . . . no
C1 N1 C2 C3 0.0(2) . . . . no
C4 N1 C2 C3 175.7(2) . . . . no
C1 N1 C4 N3 2.4(2) . . . . no
C1 N1 C4 C5 -177.93(19) . . . . no
C2 N1 C4 N3 -173.13(19) . . . . no
C2 N1 C4 C5 6.5(3) . . . . no
C3 N2 C1 Fe1 -175.61(16) . . . . no
C3 N2 C1 N1 0.5(2) . . . . no
C9 N2 C1 Fe1 -3.4(3) . . . . no
C9 N2 C1 N1 172.75(17) . . . . no
C1 N2 C3 C2 -0.6(2) . . . . no
C9 N2 C3 C2 -172.76(19) . . . . no
C1 N2 C9 N4 12.6(3) . . . . no
C3 N2 C9 N4 -176.19(18) . . . . no
Fe1 N3 C4 N1 -3.7(2) . . . . no
Fe1 N3 C4 C5 176.66(16) . . . . no
C8 N3 C4 N1 178.83(16) . . . . no
C8 N3 C4 C5 -0.8(3) . . . . no
Fe1 N3 C8 C7 -177.10(15) . . . . no
C4 N3 C8 C7 0.0(3) . . . . no
C10 N4 C9 N2 -9.1(3) . . . . no
C11 N4 C9 N2 173.46(17) . . . . no
C9 N4 C10 Fe1 -4.1(3) . . . . no
C9 N4 C10 N5 -179.47(19) . . . . no
C11 N4 C10 Fe1 173.50(14) . . . . no
C11 N4 C10 N5 -1.9(2) . . . . no
C9 N4 C11 C12 178.85(18) . . . . no
C10 N4 C11 C12 0.9(2) . . . . no
C12 N5 C10 Fe1 -172.92(15) . . . . no
C12 N5 C10 N4 2.2(2) . . . . no
C13 N5 C10 Fe1 12.4(3) . . . . no
C13 N5 C10 N4 -172.48(17) . . . . no
C10 N5 C12 C11 -1.8(2) . . . . no
C13 N5 C12 C11 173.27(18) . . . . no
C10 N5 C13 N6 64.0(2) . . . . no
C10 N5 C13 C14 -119.4(2) . . . . no
C12 N5 C13 N6 -110.2(2) . . . . no
C12 N5 C13 C14 66.4(3) . . . . no
C17 N6 C13 N5 177.98(17) . . . . no
C17 N6 C13 C14 1.6(3) . . . . no
C13 N6 C17 C16 -0.5(3) . . . . no
N1 C2 C3 N2 0.3(2) . . . . no
N1 C4 C5 C6 -178.46(19) . . . . no
N3 C4 C5 C6 1.2(3) . . . . no
C4 C5 C6 C7 -0.7(3) . . . . no
C5 C6 C7 C8 -0.1(3) . . . . no
C6 C7 C8 N3 0.4(3) . . . . no
N4 C11 C12 N5 0.5(2) . . . . no
N5 C13 C14 C15 -177.85(19) . . . . no
N6 C13 C14 C15 -1.6(3) . . . . no
C13 C14 C15 C16 0.4(3) . . . . no
C14 C15 C16 C17 0.7(4) . . . . no
C15 C16 C17 N6 -0.6(4) . . . . no
N7 C19 C20 C21 178.98(16) . . . . no
C24 C19 C20 C21 0.2(3) . . . . no
N7 C19 C24 C23 -179.83(19) . . . . no
C20 C19 C24 C23 -1.1(3) . . . . no
C19 C20 C21 C22 0.8(3) . . . . no
C20 C21 C22 O1 -179.71(17) . . . . no
C20 C21 C22 C23 -1.0(3) . . . . no
O1 C22 C23 C24 178.97(19) . . . . no
C21 C22 C23 C24 0.1(3) . . . . no
C22 C23 C24 C19 0.9(3) . . . . no
N8 C27 C28 C29 176.6(2) . . . . no
C32 C27 C28 C29 -2.3(4) . . . . no
N8 C27 C32 C31 -177.6(2) . . . . no
C28 C27 C32 C31 1.3(4) . . . . no
C27 C28 C29 C30 0.5(4) . . . . no
C28 C29 C30 O2 -178.4(2) . . . . no
C28 C29 C30 C31 2.4(4) . . . . no
O2 C30 C31 C32 177.3(2) . . . . no
C29 C30 C31 C32 -3.4(4) . . . . no
C30 C31 C32 C27 1.6(4) . . . . no
N9 C35 C36 C37 -177.4(2) . . . . no
C40 C35 C36 C37 2.4(3) . . . . no
N9 C35 C40 C39 177.4(2) . . . . no
C36 C35 C40 C39 -2.4(3) . . . . no
C35 C36 C37 C38 0.5(4) . . . . no
C36 C37 C38 O3 177.8(2) . . . . no
C36 C37 C38 C39 -3.3(4) . . . . no
O3 C38 C39 C40 -177.7(2) . . . . no
C37 C38 C39 C40 3.3(4) . . . . no
C38 C39 C40 C35 -0.5(4) . . . . no


#===END
