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

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

data_1PF6
_database_code_depnum_ccdc_archive 'CCDC 1457210'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C53 H67 F6 Fe N4 O10 P'
_chemical_formula_moiety         'C53 H67 F6 Fe N4 O10 P'
_chemical_formula_weight         1120.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-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                   10.0198(16)
_cell_length_b                   14.171(3)
_cell_length_c                   21.521(4)
_cell_angle_alpha                70.946(6)
_cell_angle_beta                 78.528(8)
_cell_angle_gamma                70.905(7)
_cell_volume                     2714.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8878
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176.00
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.925

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21778
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11829
_reflns_number_gt                10089
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1543
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11829
_refine_ls_number_parameters     676
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0934P)²+1.5314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.06440(3) 0.66204(2) 0.143318(14) 0.01694(9) Uani 1.0 2 d . . .
P1 P 0.37274(8) 0.23879(5) 0.23313(3) 0.03248(16) Uani 1.0 2 d . . .
F1 F 0.2817(3) 0.30084(15) 0.28452(9) 0.0582(6) Uani 1.0 2 d . . .
F2 F 0.4111(3) 0.33990(14) 0.18453(10) 0.0684(7) Uani 1.0 2 d . . .
F3 F 0.5103(3) 0.2114(3) 0.26872(10) 0.0789(8) Uani 1.0 2 d . . .
F4 F 0.3384(3) 0.13668(14) 0.28239(10) 0.0632(6) Uani 1.0 2 d . . .
F5 F 0.2332(3) 0.2706(2) 0.19701(10) 0.0717(7) Uani 1.0 2 d . . .
F6 F 0.4615(2) 0.17708(13) 0.18119(8) 0.0479(5) Uani 1.0 2 d . . .
O1 O 0.16083(16) 0.49479(11) 0.44696(7) 0.0213(3) Uani 1.0 2 d . . .
O2 O 0.70808(15) 0.52749(11) 0.36607(7) 0.0176(3) Uani 1.0 2 d . . .
O3 O 0.60894(16) 0.75334(11) 0.32532(7) 0.0203(3) Uani 1.0 2 d . . .
O4 O 0.50948(18) 0.87333(11) 0.20456(8) 0.0254(4) Uani 1.0 2 d . . .
O5 O 0.62454(17) 0.91325(12) 0.06532(7) 0.0241(4) Uani 1.0 2 d . . .
O6 O 0.71910(19) 0.78061(12) -0.00177(8) 0.0286(4) Uani 1.0 2 d . . .
O7 O 0.72289(18) 0.56255(13) 0.03163(8) 0.0297(4) Uani 1.0 2 d . . .
O8 O 0.7604(2) 0.41336(13) 0.15710(8) 0.0313(4) Uani 1.0 2 d . . .
O9 O 0.79008(17) 0.41204(11) 0.28777(7) 0.0228(4) Uani 1.0 2 d . . .
O10 O -0.0780(4) 0.0803(3) 0.2934(3) 0.1071(14) Uani 1.0 2 d . . .
N1 N 0.63943(17) 0.64067(13) 0.22743(8) 0.0148(3) Uani 1.0 2 d . . .
N2 N 0.2989(2) 0.12846(14) 0.53295(9) 0.0243(4) Uani 1.0 2 d . . .
N3 N 0.4348(2) 0.11352(14) 0.53648(9) 0.0241(4) Uani 1.0 2 d . . .
N4 N 0.50046(19) 0.12247(13) 0.47479(9) 0.0214(4) Uani 1.0 2 d . . .
C1 C 1.1530(3) 0.5364(2) 0.10713(12) 0.0324(6) Uani 1.0 2 d . . .
C2 C 1.0663(3) 0.6196(3) 0.06114(12) 0.0348(6) Uani 1.0 2 d . . .
C3 C 1.1208(3) 0.7067(3) 0.04357(11) 0.0328(6) Uani 1.0 2 d . . .
C4 C 1.2406(3) 0.6775(2) 0.07870(11) 0.0296(5) Uani 1.0 2 d . . .
C5 C 1.2603(3) 0.5727(2) 0.11807(12) 0.0294(5) Uani 1.0 2 d . . .
C6 C 0.9608(2) 0.60889(16) 0.23324(10) 0.0187(4) Uani 1.0 2 d . . .
C7 C 1.0579(3) 0.65862(18) 0.24004(10) 0.0219(5) Uani 1.0 2 d . . .
C8 C 1.0210(3) 0.76286(17) 0.19932(10) 0.0218(5) Uani 1.0 2 d . . .
C9 C 0.9002(2) 0.77923(16) 0.16730(10) 0.0185(4) Uani 1.0 2 d . . .
C10 C 0.8634(2) 0.68326(15) 0.18789(9) 0.0147(4) Uani 1.0 2 d . . .
C11 C 0.7433(2) 0.66332(16) 0.16749(9) 0.0164(4) Uani 1.0 2 d . . .
C12 C 0.5089(2) 0.62631(17) 0.21310(10) 0.0193(4) Uani 1.0 2 d . . .
C13 C 0.4204(2) 0.58976(16) 0.27595(10) 0.0174(4) Uani 1.0 2 d . . .
C14 C 0.3454(2) 0.65604(16) 0.31517(10) 0.0199(4) Uani 1.0 2 d . . .
C15 C 0.2620(3) 0.62101(16) 0.37249(10) 0.0202(4) Uani 1.0 2 d . . .
C16 C 0.2511(2) 0.51937(16) 0.39106(10) 0.0180(4) Uani 1.0 2 d . . .
C17 C 0.3268(3) 0.45203(16) 0.35348(10) 0.0198(4) Uani 1.0 2 d . . .
C18 C 0.4112(2) 0.48780(16) 0.29634(10) 0.0200(4) Uani 1.0 2 d . . .
C19 C 0.1493(3) 0.38966(16) 0.47085(10) 0.0211(4) Uani 1.0 2 d . . .
C20 C 0.0499(3) 0.37046(17) 0.43455(11) 0.0249(5) Uani 1.0 2 d . . .
C21 C 0.0219(3) 0.26382(18) 0.46708(12) 0.0267(5) Uani 1.0 2 d . . .
C22 C 0.1352(3) 0.17182(18) 0.44730(13) 0.0292(5) Uani 1.0 2 d . . .
C23 C 0.2784(3) 0.14881(15) 0.46858(11) 0.0225(5) Uani 1.0 2 d . . .
C24 C 0.4071(3) 0.14470(16) 0.43128(11) 0.0233(5) Uani 1.0 2 d . . .
C25 C 0.6522(3) 0.11852(16) 0.46156(12) 0.0264(5) Uani 1.0 2 d . . .
C26 C 0.6694(3) 0.22696(15) 0.43779(11) 0.0210(5) Uani 1.0 2 d . . .
C27 C 0.6260(3) 0.29008(16) 0.47970(11) 0.0231(5) Uani 1.0 2 d . . .
C28 C 0.6367(3) 0.39158(16) 0.45762(10) 0.0203(4) Uani 1.0 2 d . . .
C29 C 0.6910(2) 0.43027(15) 0.39281(10) 0.0169(4) Uani 1.0 2 d . . .
C30 C 0.6681(3) 0.59304(16) 0.40902(10) 0.0202(4) Uani 1.0 2 d . . .
C31 C 0.7064(3) 0.69214(16) 0.37309(10) 0.0210(4) Uani 1.0 2 d . . .
C32 C 0.6302(3) 0.85440(16) 0.29531(11) 0.0236(5) Uani 1.0 2 d . . .
C33 C 0.5125(3) 0.92085(17) 0.25381(11) 0.0282(5) Uani 1.0 2 d . . .
C34 C 0.4416(3) 0.94904(17) 0.14896(11) 0.0270(5) Uani 1.0 2 d . . .
C35 C 0.5470(3) 0.99298(16) 0.09685(11) 0.0254(5) Uani 1.0 2 d . . .
C36 C 0.7244(3) 0.93543(18) 0.01365(11) 0.0248(5) Uani 1.0 2 d . . .
C37 C 0.7753(3) 1.0216(2) -0.00396(13) 0.0339(6) Uani 1.0 2 d . . .
C38 C 0.8781(3) 1.0356(3) -0.05795(14) 0.0429(7) Uani 1.0 2 d . . .
C39 C 0.9280(3) 0.9658(3) -0.09392(14) 0.0439(7) Uani 1.0 2 d . . .
C40 C 0.8772(3) 0.8782(2) -0.07725(12) 0.0368(6) Uani 1.0 2 d . . .
C41 C 0.7761(3) 0.86289(18) -0.02327(11) 0.0273(5) Uani 1.0 2 d . . .
C42 C 0.7389(3) 0.7212(2) -0.04746(12) 0.0339(6) Uani 1.0 2 d . . .
C43 C 0.6532(3) 0.6464(2) -0.01938(12) 0.0332(6) Uani 1.0 2 d . . .
C44 C 0.6511(3) 0.4851(2) 0.05606(12) 0.0328(6) Uani 1.0 2 d . . .
C45 C 0.7357(3) 0.3903(2) 0.10143(12) 0.0343(6) Uani 1.0 2 d . . .
C46 C 0.8228(3) 0.31976(18) 0.20482(12) 0.0350(6) Uani 1.0 2 d . . .
C47 C 0.8910(3) 0.34565(18) 0.25053(12) 0.0284(5) Uani 1.0 2 d . . .
C48 C 0.7369(2) 0.36613(15) 0.35032(10) 0.0179(4) Uani 1.0 2 d . . .
C49 C 0.7254(3) 0.26523(16) 0.37271(11) 0.0215(5) Uani 1.0 2 d . . .
C51 C -0.1313(5) 0.0020(3) 0.2936(3) 0.0660(10) Uani 1.0 2 d . . .
C52 C -0.0353(5) -0.0978(3) 0.32979(19) 0.0618(10) Uani 1.0 2 d . . .
C53 C 0.0890(9) -0.0675(5) 0.3356(8) 0.255(8) Uani 1.0 2 d . . .
C54 C 0.0604(7) 0.0380(5) 0.3116(7) 0.207(6) Uani 1.0 2 d . . .
H1A H 0.6840 0.5813 0.2579 0.0178 Uiso 1.0 2 calc R . .
H1B H 0.6133 0.6946 0.2463 0.0178 Uiso 1.0 2 calc R . .
H1 H 1.1402 0.4653 0.1282 0.0389 Uiso 1.0 2 calc R . .
H2 H 0.9817 0.6171 0.0444 0.0417 Uiso 1.0 2 calc R . .
H3 H 1.0812 0.7764 0.0124 0.0394 Uiso 1.0 2 calc R . .
H4 H 1.3001 0.7232 0.0766 0.0356 Uiso 1.0 2 calc R . .
H5 H 1.3364 0.5316 0.1482 0.0353 Uiso 1.0 2 calc R . .
H6 H 0.9614 0.5349 0.2558 0.0225 Uiso 1.0 2 calc R . .
H7 H 1.1392 0.6253 0.2677 0.0263 Uiso 1.0 2 calc R . .
H8 H 1.0720 0.8156 0.1935 0.0262 Uiso 1.0 2 calc R . .
H9 H 0.8510 0.8454 0.1356 0.0221 Uiso 1.0 2 calc R . .
H11A H 0.7794 0.6033 0.1488 0.0197 Uiso 1.0 2 calc R . .
H11B H 0.6960 0.7250 0.1332 0.0197 Uiso 1.0 2 calc R . .
H12A H 0.5360 0.5746 0.1877 0.0232 Uiso 1.0 2 calc R . .
H12B H 0.4525 0.6931 0.1857 0.0232 Uiso 1.0 2 calc R . .
H14 H 0.3517 0.7254 0.3025 0.0239 Uiso 1.0 2 calc R . .
H15 H 0.2123 0.6661 0.3991 0.0242 Uiso 1.0 2 calc R . .
H17 H 0.3213 0.3825 0.3665 0.0238 Uiso 1.0 2 calc R . .
H18 H 0.4636 0.4417 0.2707 0.0240 Uiso 1.0 2 calc R . .
H19A H 0.1148 0.3748 0.5185 0.0253 Uiso 1.0 2 calc R . .
H19B H 0.2448 0.3407 0.4662 0.0253 Uiso 1.0 2 calc R . .
H20A H 0.0917 0.3746 0.3883 0.0299 Uiso 1.0 2 calc R . .
H20B H -0.0415 0.4258 0.4335 0.0299 Uiso 1.0 2 calc R . .
H21A H -0.0710 0.2675 0.4556 0.0320 Uiso 1.0 2 calc R . .
H21B H 0.0145 0.2496 0.5157 0.0320 Uiso 1.0 2 calc R . .
H22A H 0.1018 0.1088 0.4666 0.0351 Uiso 1.0 2 calc R . .
H22B H 0.1446 0.1868 0.3986 0.0351 Uiso 1.0 2 calc R . .
H24 H 0.4262 0.1552 0.3849 0.0280 Uiso 1.0 2 calc R . .
H27 H 0.5887 0.2639 0.5239 0.0277 Uiso 1.0 2 calc R . .
H28 H 0.6071 0.4343 0.4867 0.0244 Uiso 1.0 2 calc R . .
H30A H 0.7182 0.5574 0.4493 0.0242 Uiso 1.0 2 calc R . .
H30B H 0.5646 0.6084 0.4225 0.0242 Uiso 1.0 2 calc R . .
H31A H 0.7018 0.7308 0.4047 0.0251 Uiso 1.0 2 calc R . .
H31B H 0.8044 0.6765 0.3510 0.0251 Uiso 1.0 2 calc R . .
H32A H 0.7225 0.8485 0.2676 0.0283 Uiso 1.0 2 calc R . .
H32B H 0.6312 0.8861 0.3299 0.0283 Uiso 1.0 2 calc R . .
H33A H 0.4209 0.9294 0.2820 0.0338 Uiso 1.0 2 calc R . .
H33B H 0.5267 0.9906 0.2320 0.0338 Uiso 1.0 2 calc R . .
H34A H 0.3691 1.0062 0.1639 0.0324 Uiso 1.0 2 calc R . .
H34B H 0.3928 0.9163 0.1297 0.0324 Uiso 1.0 2 calc R . .
H35A H 0.4973 1.0564 0.0643 0.0305 Uiso 1.0 2 calc R . .
H35B H 0.6120 1.0112 0.1172 0.0305 Uiso 1.0 2 calc R . .
H37 H 0.7403 1.0712 0.0206 0.0407 Uiso 1.0 2 calc R . .
H38 H 0.9134 1.0944 -0.0696 0.0515 Uiso 1.0 2 calc R . .
H39 H 0.9976 0.9762 -0.1306 0.0527 Uiso 1.0 2 calc R . .
H40 H 0.9117 0.8298 -0.1027 0.0442 Uiso 1.0 2 calc R . .
H42A H 0.8405 0.6833 -0.0542 0.0407 Uiso 1.0 2 calc R . .
H42B H 0.7080 0.7681 -0.0907 0.0407 Uiso 1.0 2 calc R . .
H43A H 0.5579 0.6818 -0.0013 0.0399 Uiso 1.0 2 calc R . .
H43B H 0.6412 0.6197 -0.0544 0.0399 Uiso 1.0 2 calc R . .
H44A H 0.6325 0.4668 0.0186 0.0393 Uiso 1.0 2 calc R . .
H44B H 0.5585 0.5126 0.0799 0.0393 Uiso 1.0 2 calc R . .
H45A H 0.6843 0.3366 0.1167 0.0412 Uiso 1.0 2 calc R . .
H45B H 0.8277 0.3622 0.0775 0.0412 Uiso 1.0 2 calc R . .
H46A H 0.8949 0.2712 0.1824 0.0420 Uiso 1.0 2 calc R . .
H46B H 0.7491 0.2856 0.2302 0.0420 Uiso 1.0 2 calc R . .
H47A H 0.9404 0.2803 0.2817 0.0340 Uiso 1.0 2 calc R . .
H47B H 0.9632 0.3809 0.2245 0.0340 Uiso 1.0 2 calc R . .
H49 H 0.7555 0.2221 0.3439 0.0258 Uiso 1.0 2 calc R . .
H51A H -0.1333 0.0019 0.2478 0.0792 Uiso 1.0 2 calc R . .
H51B H -0.2292 0.0118 0.3161 0.0792 Uiso 1.0 2 calc R . .
H52A H -0.0814 -0.1270 0.3739 0.0742 Uiso 1.0 2 calc R . .
H52B H -0.0073 -0.1498 0.3046 0.0742 Uiso 1.0 2 calc R . .
H53A H 0.1077 -0.0900 0.3825 0.3057 Uiso 1.0 2 calc R . .
H53B H 0.1743 -0.1015 0.3101 0.3057 Uiso 1.0 2 calc R . .
H54A H 0.1286 0.0562 0.2727 0.2487 Uiso 1.0 2 calc R . .
H54B H 0.0705 0.0673 0.3458 0.2487 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.040(3) no . .
Fe1 C2 2.041(4) no . .
Fe1 C3 2.048(3) no . .
Fe1 C4 2.044(3) no . .
Fe1 C5 2.037(3) no . .
Fe1 C6 2.037(2) no . .
Fe1 C7 2.055(3) no . .
Fe1 C8 2.047(3) no . .
Fe1 C9 2.041(2) no . .
Fe1 C10 2.0226(19) no . .
P1 F1 1.593(3) no . .
P1 F2 1.586(3) no . .
P1 F3 1.585(3) no . .
P1 F4 1.586(2) no . .
P1 F5 1.598(3) no . .
P1 F6 1.593(2) no . .
O1 C16 1.373(3) no . .
O1 C19 1.444(3) no . .
O2 C29 1.362(3) no . .
O2 C30 1.431(3) no . .
O3 C31 1.423(3) no . .
O3 C32 1.433(3) no . .
O4 C33 1.439(4) no . .
O4 C34 1.433(3) no . .
O5 C35 1.434(3) no . .
O5 C36 1.368(3) no . .
O6 C41 1.371(4) no . .
O6 C42 1.438(4) no . .
O7 C43 1.420(3) no . .
O7 C44 1.410(4) no . .
O8 C45 1.424(4) no . .
O8 C46 1.424(3) no . .
O9 C47 1.448(3) no . .
O9 C48 1.374(3) no . .
O10 C51 1.379(7) no . .
O10 C54 1.397(9) no . .
N1 C11 1.505(3) no . .
N1 C12 1.491(4) no . .
N2 N3 1.321(3) no . .
N2 C23 1.363(4) no . .
N3 N4 1.345(3) no . .
N4 C24 1.347(4) no . .
N4 C25 1.476(3) no . .
C1 C2 1.426(4) no . .
C1 C5 1.420(5) no . .
C2 C3 1.422(5) no . .
C3 C4 1.420(4) no . .
C4 C5 1.420(4) no . .
C6 C7 1.427(4) no . .
C6 C10 1.432(3) no . .
C7 C8 1.419(3) no . .
C8 C9 1.428(4) no . .
C9 C10 1.432(4) no . .
C10 C11 1.494(4) no . .
C12 C13 1.500(3) no . .
C13 C14 1.401(4) no . .
C13 C18 1.395(4) no . .
C14 C15 1.389(3) no . .
C15 C16 1.399(4) no . .
C16 C17 1.388(4) no . .
C17 C18 1.394(3) no . .
C19 C20 1.517(4) no . .
C20 C21 1.537(4) no . .
C21 C22 1.540(4) no . .
C22 C23 1.494(4) no . .
C23 C24 1.371(3) no . .
C25 C26 1.509(4) no . .
C26 C27 1.385(4) no . .
C26 C49 1.400(3) no . .
C27 C28 1.393(4) no . .
C28 C29 1.391(3) no . .
C29 C48 1.406(4) no . .
C30 C31 1.498(4) no . .
C32 C33 1.489(4) no . .
C34 C35 1.504(4) no . .
C36 C37 1.387(5) no . .
C36 C41 1.406(4) no . .
C37 C38 1.399(4) no . .
C38 C39 1.360(5) no . .
C39 C40 1.406(5) no . .
C40 C41 1.390(4) no . .
C42 C43 1.482(5) no . .
C44 C45 1.485(4) no . .
C46 C47 1.495(5) no . .
C48 C49 1.388(4) no . .
C51 C52 1.490(5) no . .
C52 C53 1.483(12) no . .
C53 C54 1.364(9) no . .
N1 H1A 0.920 no . .
N1 H1B 0.920 no . .
C1 H1 1.000 no . .
C2 H2 1.000 no . .
C3 H3 1.000 no . .
C4 H4 1.000 no . .
C5 H5 1.000 no . .
C6 H6 1.000 no . .
C7 H7 1.000 no . .
C8 H8 1.000 no . .
C9 H9 1.000 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C49 H49 0.950 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Fe1 C2 40.92(10) no . . .
C1 Fe1 C3 68.65(11) no . . .
C1 Fe1 C4 68.47(12) no . . .
C1 Fe1 C5 40.77(13) no . . .
C1 Fe1 C6 105.83(10) no . . .
C1 Fe1 C7 124.75(9) no . . .
C1 Fe1 C8 162.53(10) no . . .
C1 Fe1 C9 154.42(12) no . . .
C1 Fe1 C10 118.42(11) no . . .
C2 Fe1 C3 40.70(13) no . . .
C2 Fe1 C4 68.40(12) no . . .
C2 Fe1 C5 68.69(11) no . . .
C2 Fe1 C6 124.63(12) no . . .
C2 Fe1 C7 162.15(11) no . . .
C2 Fe1 C8 155.73(9) no . . .
C2 Fe1 C9 120.09(10) no . . .
C2 Fe1 C10 106.42(11) no . . .
C3 Fe1 C4 40.61(11) no . . .
C3 Fe1 C5 68.61(9) no . . .
C3 Fe1 C6 162.73(12) no . . .
C3 Fe1 C7 155.64(13) no . . .
C3 Fe1 C8 121.41(11) no . . .
C3 Fe1 C9 108.35(9) no . . .
C3 Fe1 C10 125.63(9) no . . .
C4 Fe1 C5 40.72(10) no . . .
C4 Fe1 C6 154.28(9) no . . .
C4 Fe1 C7 120.54(11) no . . .
C4 Fe1 C8 108.91(11) no . . .
C4 Fe1 C9 126.80(10) no . . .
C4 Fe1 C10 163.77(8) no . . .
C5 Fe1 C6 118.61(8) no . . .
C5 Fe1 C7 107.15(10) no . . .
C5 Fe1 C8 126.04(12) no . . .
C5 Fe1 C9 163.84(12) no . . .
C5 Fe1 C10 153.45(10) no . . .
C6 Fe1 C7 40.81(11) no . . .
C6 Fe1 C8 68.63(10) no . . .
C6 Fe1 C9 69.15(8) no . . .
C6 Fe1 C10 41.31(8) no . . .
C7 Fe1 C8 40.47(9) no . . .
C7 Fe1 C9 68.68(9) no . . .
C7 Fe1 C10 69.10(9) no . . .
C8 Fe1 C9 40.87(10) no . . .
C8 Fe1 C10 69.10(10) no . . .
C9 Fe1 C10 41.27(9) no . . .
F1 P1 F2 91.66(12) no . . .
F1 P1 F3 89.89(14) no . . .
F1 P1 F4 88.62(11) no . . .
F1 P1 F5 88.91(13) no . . .
F1 P1 F6 179.06(14) no . . .
F2 P1 F3 89.25(15) no . . .
F2 P1 F4 178.49(15) no . . .
F2 P1 F5 89.19(14) no . . .
F2 P1 F6 88.41(11) no . . .
F3 P1 F4 89.26(14) no . . .
F3 P1 F5 178.00(17) no . . .
F3 P1 F6 91.05(13) no . . .
F4 P1 F5 92.31(14) no . . .
F4 P1 F6 91.33(11) no . . .
F5 P1 F6 90.15(13) no . . .
C16 O1 C19 118.03(17) no . . .
C29 O2 C30 116.48(16) no . . .
C31 O3 C32 110.7(2) no . . .
C33 O4 C34 111.28(17) no . . .
C35 O5 C36 117.98(19) no . . .
C41 O6 C42 116.25(19) no . . .
C43 O7 C44 111.3(3) no . . .
C45 O8 C46 110.2(2) no . . .
C47 O9 C48 118.32(16) no . . .
C51 O10 C54 109.9(4) no . . .
C11 N1 C12 113.95(17) no . . .
N3 N2 C23 108.76(18) no . . .
N2 N3 N4 107.17(19) no . . .
N3 N4 C24 110.87(19) no . . .
N3 N4 C25 120.1(2) no . . .
C24 N4 C25 128.66(19) no . . .
Fe1 C1 C2 69.58(17) no . . .
Fe1 C1 C5 69.53(17) no . . .
C2 C1 C5 107.9(3) no . . .
Fe1 C2 C1 69.50(17) no . . .
Fe1 C2 C3 69.91(18) no . . .
C1 C2 C3 108.0(3) no . . .
Fe1 C3 C2 69.39(15) no . . .
Fe1 C3 C4 69.54(13) no . . .
C2 C3 C4 107.8(2) no . . .
Fe1 C4 C3 69.84(13) no . . .
Fe1 C4 C5 69.40(13) no . . .
C3 C4 C5 108.3(3) no . . .
Fe1 C5 C1 69.70(14) no . . .
Fe1 C5 C4 69.88(13) no . . .
C1 C5 C4 108.0(2) no . . .
Fe1 C6 C7 70.25(12) no . . .
Fe1 C6 C10 68.80(11) no . . .
C7 C6 C10 107.98(19) no . . .
Fe1 C7 C6 68.94(14) no . . .
Fe1 C7 C8 69.49(13) no . . .
C6 C7 C8 108.0(2) no . . .
Fe1 C8 C7 70.04(15) no . . .
Fe1 C8 C9 69.32(15) no . . .
C7 C8 C9 108.5(3) no . . .
Fe1 C9 C8 69.80(12) no . . .
Fe1 C9 C10 68.67(11) no . . .
C8 C9 C10 107.63(17) no . . .
Fe1 C10 C6 69.89(11) no . . .
Fe1 C10 C9 70.06(11) no . . .
Fe1 C10 C11 126.54(15) no . . .
C6 C10 C9 107.8(2) no . . .
C6 C10 C11 125.4(2) no . . .
C9 C10 C11 126.82(16) no . . .
N1 C11 C10 108.36(17) no . . .
N1 C12 C13 110.79(19) no . . .
C12 C13 C14 121.5(2) no . . .
C12 C13 C18 119.9(2) no . . .
C14 C13 C18 118.61(18) no . . .
C13 C14 C15 120.4(2) no . . .
C14 C15 C16 120.1(2) no . . .
O1 C16 C15 114.96(19) no . . .
O1 C16 C17 124.8(2) no . . .
C15 C16 C17 120.26(19) no . . .
C16 C17 C18 119.1(2) no . . .
C13 C18 C17 121.5(2) no . . .
O1 C19 C20 113.24(16) no . . .
C19 C20 C21 112.43(18) no . . .
C20 C21 C22 115.14(19) no . . .
C21 C22 C23 114.6(3) no . . .
N2 C23 C22 122.4(2) no . . .
N2 C23 C24 108.2(3) no . . .
C22 C23 C24 129.4(3) no . . .
N4 C24 C23 105.0(2) no . . .
N4 C25 C26 110.62(16) no . . .
C25 C26 C27 120.11(19) no . . .
C25 C26 C49 120.1(3) no . . .
C27 C26 C49 119.7(2) no . . .
C26 C27 C28 120.64(19) no . . .
C27 C28 C29 119.8(3) no . . .
O2 C29 C28 125.0(3) no . . .
O2 C29 C48 115.19(17) no . . .
C28 C29 C48 119.8(2) no . . .
O2 C30 C31 108.78(17) no . . .
O3 C31 C30 108.6(2) no . . .
O3 C32 C33 108.7(3) no . . .
O4 C33 C32 109.73(18) no . . .
O4 C34 C35 111.5(2) no . . .
O5 C35 C34 106.3(2) no . . .
O5 C36 C37 125.3(3) no . . .
O5 C36 C41 115.1(3) no . . .
C37 C36 C41 119.6(3) no . . .
C36 C37 C38 119.9(3) no . . .
C37 C38 C39 120.6(4) no . . .
C38 C39 C40 120.4(3) no . . .
C39 C40 C41 119.5(3) no . . .
O6 C41 C36 115.0(2) no . . .
O6 C41 C40 125.1(3) no . . .
C36 C41 C40 119.9(3) no . . .
O6 C42 C43 108.1(2) no . . .
O7 C43 C42 109.4(3) no . . .
O7 C44 C45 111.2(3) no . . .
O8 C45 C44 110.8(3) no . . .
O8 C46 C47 108.9(3) no . . .
O9 C47 C46 112.9(2) no . . .
O9 C48 C29 114.77(19) no . . .
O9 C48 C49 125.3(2) no . . .
C29 C48 C49 119.95(19) no . . .
C26 C49 C48 120.0(3) no . . .
O10 C51 C52 106.7(4) no . . .
C51 C52 C53 103.5(5) no . . .
C52 C53 C54 108.5(7) no . . .
O10 C54 C53 109.5(8) no . . .
C11 N1 H1A 108.765 no . . .
C11 N1 H1B 108.765 no . . .
C12 N1 H1A 108.766 no . . .
C12 N1 H1B 108.759 no . . .
H1A N1 H1B 107.657 no . . .
Fe1 C1 H1 126.067 no . . .
C2 C1 H1 126.065 no . . .
C5 C1 H1 126.069 no . . .
Fe1 C2 H2 125.982 no . . .
C1 C2 H2 125.979 no . . .
C3 C2 H2 125.980 no . . .
Fe1 C3 H3 126.098 no . . .
C2 C3 H3 126.109 no . . .
C4 C3 H3 126.097 no . . .
Fe1 C4 H4 125.825 no . . .
C3 C4 H4 125.842 no . . .
C5 C4 H4 125.827 no . . .
Fe1 C5 H5 126.006 no . . .
C1 C5 H5 126.011 no . . .
C4 C5 H5 126.012 no . . .
Fe1 C6 H6 126.015 no . . .
C7 C6 H6 125.998 no . . .
C10 C6 H6 126.018 no . . .
Fe1 C7 H7 125.966 no . . .
C6 C7 H7 125.975 no . . .
C8 C7 H7 125.964 no . . .
Fe1 C8 H8 125.727 no . . .
C7 C8 H8 125.739 no . . .
C9 C8 H8 125.724 no . . .
Fe1 C9 H9 126.174 no . . .
C8 C9 H9 126.177 no . . .
C10 C9 H9 126.184 no . . .
N1 C11 H11A 110.025 no . . .
N1 C11 H11B 110.028 no . . .
C10 C11 H11A 110.026 no . . .
C10 C11 H11B 110.022 no . . .
H11A C11 H11B 108.376 no . . .
N1 C12 H12A 109.486 no . . .
N1 C12 H12B 109.488 no . . .
C13 C12 H12A 109.491 no . . .
C13 C12 H12B 109.483 no . . .
H12A C12 H12B 108.059 no . . .
C13 C14 H14 119.799 no . . .
C15 C14 H14 119.796 no . . .
C14 C15 H15 119.970 no . . .
C16 C15 H15 119.969 no . . .
C16 C17 H17 120.430 no . . .
C18 C17 H17 120.432 no . . .
C13 C18 H18 119.261 no . . .
C17 C18 H18 119.256 no . . .
O1 C19 H19A 108.925 no . . .
O1 C19 H19B 108.929 no . . .
C20 C19 H19A 108.925 no . . .
C20 C19 H19B 108.940 no . . .
H19A C19 H19B 107.733 no . . .
C19 C20 H20A 109.116 no . . .
C19 C20 H20B 109.111 no . . .
C21 C20 H20A 109.108 no . . .
C21 C20 H20B 109.114 no . . .
H20A C20 H20B 107.860 no . . .
C20 C21 H21A 108.482 no . . .
C20 C21 H21B 108.487 no . . .
C22 C21 H21A 108.484 no . . .
C22 C21 H21B 108.495 no . . .
H21A C21 H21B 107.501 no . . .
C21 C22 H22A 108.602 no . . .
C21 C22 H22B 108.605 no . . .
C23 C22 H22A 108.607 no . . .
C23 C22 H22B 108.605 no . . .
H22A C22 H22B 107.574 no . . .
N4 C24 H24 127.505 no . . .
C23 C24 H24 127.498 no . . .
C26 C27 H27 119.672 no . . .
C28 C27 H27 119.688 no . . .
C27 C28 H28 120.096 no . . .
C29 C28 H28 120.091 no . . .
O2 C30 H30A 109.936 no . . .
O2 C30 H30B 109.924 no . . .
C31 C30 H30A 109.939 no . . .
C31 C30 H30B 109.932 no . . .
H30A C30 H30B 108.325 no . . .
O3 C31 H31A 109.963 no . . .
O3 C31 H31B 109.975 no . . .
C30 C31 H31A 109.974 no . . .
C30 C31 H31B 109.973 no . . .
H31A C31 H31B 108.348 no . . .
O3 C32 H32A 109.953 no . . .
O3 C32 H32B 109.933 no . . .
C33 C32 H32A 109.945 no . . .
C33 C32 H32B 109.943 no . . .
H32A C32 H32B 108.330 no . . .
O4 C33 H33A 109.720 no . . .
O4 C33 H33B 109.718 no . . .
C32 C33 H33A 109.723 no . . .
C32 C33 H33B 109.724 no . . .
H33A C33 H33B 108.201 no . . .
O4 C34 H34A 109.334 no . . .
O4 C34 H34B 109.336 no . . .
C35 C34 H34A 109.335 no . . .
C35 C34 H34B 109.338 no . . .
H34A C34 H34B 107.969 no . . .
O5 C35 H35A 110.479 no . . .
O5 C35 H35B 110.474 no . . .
C34 C35 H35A 110.465 no . . .
C34 C35 H35B 110.464 no . . .
H35A C35 H35B 108.651 no . . .
C36 C37 H37 120.038 no . . .
C38 C37 H37 120.037 no . . .
C37 C38 H38 119.695 no . . .
C39 C38 H38 119.693 no . . .
C38 C39 H39 119.785 no . . .
C40 C39 H39 119.771 no . . .
C39 C40 H40 120.264 no . . .
C41 C40 H40 120.262 no . . .
O6 C42 H42A 110.086 no . . .
O6 C42 H42B 110.088 no . . .
C43 C42 H42A 110.093 no . . .
C43 C42 H42B 110.095 no . . .
H42A C42 H42B 108.423 no . . .
O7 C43 H43A 109.801 no . . .
O7 C43 H43B 109.808 no . . .
C42 C43 H43A 109.802 no . . .
C42 C43 H43B 109.811 no . . .
H43A C43 H43B 108.248 no . . .
O7 C44 H44A 109.394 no . . .
O7 C44 H44B 109.385 no . . .
C45 C44 H44A 109.393 no . . .
C45 C44 H44B 109.378 no . . .
H44A C44 H44B 108.014 no . . .
O8 C45 H45A 109.472 no . . .
O8 C45 H45B 109.484 no . . .
C44 C45 H45A 109.473 no . . .
C44 C45 H45B 109.476 no . . .
H45A C45 H45B 108.058 no . . .
O8 C46 H46A 109.919 no . . .
O8 C46 H46B 109.913 no . . .
C47 C46 H46A 109.908 no . . .
C47 C46 H46B 109.908 no . . .
H46A C46 H46B 108.315 no . . .
O9 C47 H47A 109.016 no . . .
O9 C47 H47B 109.020 no . . .
C46 C47 H47A 109.019 no . . .
C46 C47 H47B 109.020 no . . .
H47A C47 H47B 107.790 no . . .
C26 C49 H49 119.973 no . . .
C48 C49 H49 119.983 no . . .
O10 C51 H51A 110.378 no . . .
O10 C51 H51B 110.381 no . . .
C52 C51 H51A 110.373 no . . .
C52 C51 H51B 110.379 no . . .
H51A C51 H51B 108.594 no . . .
C51 C52 H52A 111.062 no . . .
C51 C52 H52B 111.074 no . . .
C53 C52 H52A 111.056 no . . .
C53 C52 H52B 111.067 no . . .
H52A C52 H52B 109.035 no . . .
C52 C53 H53A 109.996 no . . .
C52 C53 H53B 109.982 no . . .
C54 C53 H53A 109.987 no . . .
C54 C53 H53B 109.985 no . . .
H53A C53 H53B 108.364 no . . .
O10 C54 H54A 109.783 no . . .
O10 C54 H54B 109.789 no . . .
C53 C54 H54A 109.785 no . . .
C53 C54 H54B 109.778 no . . .
H54A C54 H54B 108.236 no . . .

#     End of CIF
