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

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

data_131122fkc260g-1
_database_code_depnum_ccdc_archive 'CCDC 2075185'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 As0.55 F6 Fe N O8 P0.45'
_chemical_formula_moiety         'C43 H54 As0.55 F6 Fe N O8 P0.45'
_chemical_formula_weight         937.88
_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                   10.188(4)
_cell_length_b                   11.162(4)
_cell_length_c                   19.431(7)
_cell_angle_alpha                86.926(9)
_cell_angle_beta                 77.759(9)
_cell_angle_gamma                88.866(10)
_cell_volume                     2156.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6301
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             975.80
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.841

#==============================================================================
# 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            17429
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_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             9450
_reflns_number_gt                7047
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3538
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9450
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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         2.800
_refine_diff_density_min         -1.900
_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)
;
Fe Fe 0.3463 0.8444
;
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)
;
As As 0.0499 2.0058
;
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
As1 As 0.5572(3) 1.2628(2) 0.75305(12) 0.0278(10) Uani 0.555(5) 2 d . . .
Fe1 Fe 0.18265(7) 0.62984(6) 0.56888(4) 0.0287(3) Uani 1.0 2 d . . .
P1 P 0.5541(7) 1.2612(6) 0.7592(4) 0.025(3) Uani 0.445(5) 2 d . . .
F1 F 0.5589(4) 1.1756(3) 0.68810(17) 0.0451(9) Uani 1.0 2 d . . .
F2 F 0.4043(4) 1.2116(3) 0.79392(18) 0.0448(9) Uani 1.0 2 d . . .
F3 F 0.4858(4) 1.3732(4) 0.7141(2) 0.0507(9) Uani 1.0 2 d . . .
F4 F 0.5548(4) 1.3505(4) 0.82264(18) 0.0482(9) Uani 1.0 2 d . . .
F5 F 0.7072(4) 1.3143(3) 0.71612(17) 0.0414(8) Uani 1.0 2 d . . .
F6 F 0.6263(4) 1.1520(4) 0.7958(2) 0.0529(10) Uani 1.0 2 d . . .
O1 O 0.3956(4) 0.8143(3) 0.79559(18) 0.0309(8) Uani 1.0 2 d . . .
O2 O 0.2738(4) 0.9532(4) 0.6920(2) 0.0412(9) Uani 1.0 2 d . . .
O3 O 0.0424(5) 1.0461(4) 0.6500(3) 0.0465(10) Uani 1.0 2 d . . .
O4 O -0.1861(4) 0.9002(4) 0.6481(2) 0.0393(9) Uani 1.0 2 d . . .
O5 O -0.2688(4) 0.7042(4) 0.71939(18) 0.0319(8) Uani 1.0 2 d . . .
O6 O -0.1440(4) 0.5723(3) 0.82401(18) 0.0320(8) Uani 1.0 2 d . . .
O7 O 0.0830(4) 0.4767(3) 0.85796(18) 0.0310(8) Uani 1.0 2 d . . .
O8 O 0.3105(4) 0.6200(3) 0.86804(18) 0.0310(8) Uani 1.0 2 d . . .
N1 N 0.0921(4) 0.7308(4) 0.7878(2) 0.0226(8) Uani 1.0 2 d . . .
C1 C 0.1717(6) 0.8820(6) 1.0966(3) 0.0399(13) Uani 1.0 2 d . . .
C2 C 0.1316(5) 0.8717(5) 1.0265(3) 0.0324(11) Uani 1.0 2 d . . .
C3 C 0.0529(6) 0.7736(5) 1.0178(3) 0.0340(11) Uani 1.0 2 d . . .
C4 C 0.0172(5) 0.7618(5) 0.9528(3) 0.0326(11) Uani 1.0 2 d . . .
C5 C 0.0554(5) 0.8450(5) 0.8971(3) 0.0276(10) Uani 1.0 2 d . . .
C6 C 0.1337(5) 0.9425(5) 0.9059(3) 0.0300(10) Uani 1.0 2 d . . .
C7 C 0.1702(5) 0.9543(5) 0.9704(3) 0.0317(11) Uani 1.0 2 d . . .
C8 C 0.0170(5) 0.8327(5) 0.8280(3) 0.0299(10) Uani 1.0 2 d . . .
C9 C 0.0683(5) 0.7369(4) 0.7142(3) 0.0253(9) Uani 1.0 2 d . . .
C10 C 0.1236(5) 0.6286(4) 0.6748(3) 0.0257(10) Uani 1.0 2 d . . .
C11 C 0.2619(5) 0.5930(5) 0.6560(3) 0.0308(10) Uani 1.0 2 d . . .
C12 C 0.2708(5) 0.4878(5) 0.6157(3) 0.0318(11) Uani 1.0 2 d . . .
C13 C 0.1351(6) 0.4584(5) 0.6096(3) 0.0337(11) Uani 1.0 2 d . . .
C14 C 0.0447(5) 0.5457(5) 0.6468(3) 0.0304(11) Uani 1.0 2 d . . .
C15 C 0.1412(6) 0.8031(6) 0.5352(4) 0.0446(14) Uani 1.0 2 d . . .
C16 C 0.2823(6) 0.7767(6) 0.5149(4) 0.0414(13) Uani 1.0 2 d . . .
C17 C 0.2983(6) 0.6776(6) 0.4704(4) 0.0429(13) Uani 1.0 2 d . . .
C18 C 0.1693(6) 0.6378(6) 0.4642(4) 0.0425(13) Uani 1.0 2 d . . .
C19 C 0.0714(7) 0.7152(6) 0.5030(4) 0.0467(14) Uani 1.0 2 d . . .
C20 C 0.3826(6) 0.6954(5) 0.8999(3) 0.0338(11) Uani 1.0 2 d . . .
C21 C 0.4119(6) 0.6700(5) 0.9664(3) 0.0372(12) Uani 1.0 2 d . . .
C22 C 0.4883(7) 0.7513(6) 0.9934(4) 0.0462(14) Uani 1.0 2 d . . .
C23 C 0.5345(6) 0.8555(6) 0.9537(4) 0.0434(13) Uani 1.0 2 d . . .
C24 C 0.5066(6) 0.8804(5) 0.8879(3) 0.0387(12) Uani 1.0 2 d . . .
C25 C 0.4299(5) 0.7996(5) 0.8604(3) 0.0307(10) Uani 1.0 2 d . . .
C26 C 0.4585(6) 0.9139(5) 0.7509(3) 0.0338(11) Uani 1.0 2 d . . .
C27 C 0.4123(6) 0.9131(5) 0.6827(3) 0.0345(11) Uani 1.0 2 d . . .
C28 C 0.2610(7) 1.0761(6) 0.6713(4) 0.0465(14) Uani 1.0 2 d . . .
C29 C 0.1174(7) 1.1155(6) 0.6853(4) 0.0475(14) Uani 1.0 2 d . . .
C30 C -0.0941(7) 1.0888(6) 0.6597(4) 0.0477(14) Uani 1.0 2 d . . .
C31 C -0.1617(6) 1.0184(6) 0.6137(3) 0.0414(13) Uani 1.0 2 d . . .
C32 C -0.2514(6) 0.8236(5) 0.6148(3) 0.0337(11) Uani 1.0 2 d . . .
C33 C -0.2787(6) 0.8445(5) 0.5464(3) 0.0378(12) Uani 1.0 2 d . . .
C34 C -0.3460(7) 0.7598(6) 0.5186(4) 0.0467(14) Uani 1.0 2 d . . .
C35 C -0.3881(6) 0.6554(6) 0.5561(3) 0.0400(13) Uani 1.0 2 d . . .
C36 C -0.3632(6) 0.6319(5) 0.6243(3) 0.0331(11) Uani 1.0 2 d . . .
C37 C -0.2968(5) 0.7168(5) 0.6529(3) 0.0309(11) Uani 1.0 2 d . . .
C38 C -0.3304(5) 0.6047(5) 0.7636(3) 0.0286(10) Uani 1.0 2 d . . .
C39 C -0.2839(5) 0.6098(5) 0.8323(3) 0.0305(11) Uani 1.0 2 d . . .
C40 C -0.1314(6) 0.4453(5) 0.8334(3) 0.0331(11) Uani 1.0 2 d . . .
C41 C 0.0147(5) 0.4098(5) 0.8153(3) 0.0307(11) Uani 1.0 2 d . . .
C42 C 0.2182(6) 0.4321(5) 0.8530(3) 0.0351(11) Uani 1.0 2 d . . .
C43 C 0.2830(6) 0.5028(5) 0.9010(3) 0.0362(12) Uani 1.0 2 d . . .
H1A H 0.1877 0.7374 0.7857 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.0604 0.6544 0.8108 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.1378 0.9562 1.1166 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.1349 0.8161 1.1282 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2679 0.8802 1.0897 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.0250 0.7173 1.0548 0.0127 Uiso 1.0 2 calc R . .
H4 H -0.0336 0.6962 0.9469 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.1612 0.9990 0.8690 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.2219 1.0194 0.9760 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.0369 0.9077 0.8005 0.0127 Uiso 1.0 2 calc R . .
H8B H -0.0788 0.8182 0.8370 0.0127 Uiso 1.0 2 calc R . .
H9A H -0.0276 0.7422 0.7164 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.1115 0.8080 0.6892 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3377 0.6344 0.6677 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3535 0.4453 0.5946 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1100 0.3921 0.5840 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0530 0.5487 0.6515 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.0997 0.8676 0.5650 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3548 0.8200 0.5285 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.3843 0.6405 0.4491 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.1514 0.5704 0.4374 0.0127 Uiso 1.0 2 calc R . .
H19 H -0.0260 0.7099 0.5078 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.3810 0.5999 0.9923 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.5081 0.7359 1.0376 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5851 0.9094 0.9719 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.5385 0.9503 0.8620 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.4320 0.9874 0.7748 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.5552 0.9037 0.7437 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.4176 0.8327 0.6657 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.4662 0.9667 0.6474 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.3122 1.1214 0.6977 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.3017 1.0850 0.6215 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.1073 1.1980 0.6688 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.0754 1.1066 0.7350 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.1364 1.0766 0.7092 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.0928 1.1739 0.6466 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.1050 1.0104 0.5672 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.2470 1.0544 0.6089 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.2511 0.9154 0.5204 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.3631 0.7738 0.4737 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4335 0.5992 0.5364 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.3911 0.5605 0.6496 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.4270 0.6135 0.7699 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.3018 0.5315 0.7398 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.3367 0.5567 0.8683 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.2909 0.6910 0.8483 0.0127 Uiso 1.0 2 calc R . .
H40A H -0.1717 0.4237 0.8823 0.0127 Uiso 1.0 2 calc R . .
H40B H -0.1823 0.4095 0.8031 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.0548 0.4294 0.7661 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.0282 0.3251 0.8257 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.2132 0.3473 0.8671 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.2650 0.4421 0.8041 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.3676 0.4675 0.9074 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.2243 0.5122 0.9467 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
As1 F1 1.631(5) yes . .
As1 F2 1.686(4) yes . .
As1 F3 1.648(5) yes . .
As1 F4 1.708(5) yes . .
As1 F5 1.645(4) yes . .
As1 F6 1.679(5) yes . .
Fe1 C10 2.018(5) yes . .
Fe1 C11 2.043(6) yes . .
Fe1 C12 2.069(6) yes . .
Fe1 C13 2.058(6) yes . .
Fe1 C14 2.036(5) yes . .
Fe1 C15 2.072(7) yes . .
Fe1 C16 2.061(6) yes . .
Fe1 C17 2.073(6) yes . .
Fe1 C18 2.064(7) yes . .
Fe1 C19 2.067(7) yes . .
P1 F1 1.713(8) yes . .
P1 F2 1.627(8) yes . .
P1 F3 1.708(8) yes . .
P1 F4 1.628(8) yes . .
P1 F5 1.707(7) yes . .
P1 F6 1.622(8) yes . .
O1 C25 1.376(7) yes . .
O1 C26 1.445(6) yes . .
O2 C27 1.448(7) yes . .
O2 C28 1.420(8) yes . .
O3 C29 1.398(9) yes . .
O3 C30 1.438(8) yes . .
O4 C31 1.449(7) yes . .
O4 C32 1.362(8) yes . .
O5 C37 1.380(7) yes . .
O5 C38 1.436(6) yes . .
O6 C39 1.456(7) yes . .
O6 C40 1.427(7) yes . .
O7 C41 1.436(7) yes . .
O7 C42 1.441(7) yes . .
O8 C20 1.380(7) yes . .
O8 C43 1.431(7) yes . .
N1 C8 1.516(6) yes . .
N1 C9 1.498(7) yes . .
C1 C2 1.515(9) yes . .
C2 C3 1.408(8) yes . .
C2 C7 1.383(7) yes . .
C3 C4 1.400(8) yes . .
C4 C5 1.384(7) yes . .
C5 C6 1.400(8) yes . .
C5 C8 1.489(8) yes . .
C6 C7 1.394(8) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.437(8) yes . .
C11 C12 1.437(8) yes . .
C12 C13 1.457(8) yes . .
C13 C14 1.442(7) yes . .
C15 C16 1.436(9) yes . .
C15 C19 1.464(10) yes . .
C16 C17 1.425(9) yes . .
C17 C18 1.426(9) yes . .
C18 C19 1.424(9) yes . .
C20 C21 1.400(9) yes . .
C20 C25 1.395(7) yes . .
C21 C22 1.399(10) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.381(9) yes . .
C24 C25 1.402(9) yes . .
C26 C27 1.497(9) yes . .
C28 C29 1.492(9) yes . .
C30 C31 1.501(10) yes . .
C32 C33 1.421(9) yes . .
C32 C37 1.402(7) yes . .
C33 C34 1.376(10) yes . .
C34 C35 1.367(9) yes . .
C35 C36 1.412(9) yes . .
C36 C37 1.381(8) yes . .
C38 C39 1.511(8) yes . .
C40 C41 1.505(8) yes . .
C42 C43 1.513(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 As1 F2 90.6(2) yes . . .
F1 As1 F3 92.0(3) yes . . .
F1 As1 F4 178.4(3) yes . . .
F1 As1 F5 91.5(2) yes . . .
F1 As1 F6 89.9(3) yes . . .
F2 As1 F3 90.0(2) yes . . .
F2 As1 F4 88.6(2) yes . . .
F2 As1 F5 177.8(3) yes . . .
F2 As1 F6 88.7(2) yes . . .
F3 As1 F4 89.3(3) yes . . .
F3 As1 F5 90.8(2) yes . . .
F3 As1 F6 177.7(3) yes . . .
F4 As1 F5 89.3(2) yes . . .
F4 As1 F6 88.8(3) yes . . .
F5 As1 F6 90.5(2) yes . . .
C10 Fe1 C11 41.31(19) yes . . .
C10 Fe1 C12 69.36(19) yes . . .
C10 Fe1 C13 69.6(2) yes . . .
C10 Fe1 C14 41.5(2) yes . . .
C10 Fe1 C15 104.2(2) yes . . .
C10 Fe1 C16 119.6(3) yes . . .
C10 Fe1 C17 156.8(3) yes . . .
C10 Fe1 C18 159.3(3) yes . . .
C10 Fe1 C19 121.9(3) yes . . .
C11 Fe1 C12 40.9(2) yes . . .
C11 Fe1 C13 69.4(3) yes . . .
C11 Fe1 C14 69.7(2) yes . . .
C11 Fe1 C15 122.6(3) yes . . .
C11 Fe1 C16 107.3(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 158.7(3) yes . . .
C11 Fe1 C19 159.6(3) yes . . .
C12 Fe1 C13 41.4(3) yes . . .
C12 Fe1 C14 69.5(2) yes . . .
C12 Fe1 C15 160.7(3) yes . . .
C12 Fe1 C16 125.5(3) yes . . .
C12 Fe1 C17 110.5(3) yes . . .
C12 Fe1 C18 123.3(3) yes . . .
C12 Fe1 C19 157.3(3) yes . . .
C13 Fe1 C14 41.2(2) yes . . .
C13 Fe1 C15 155.2(3) yes . . .
C13 Fe1 C16 163.1(3) yes . . .
C13 Fe1 C17 126.6(3) yes . . .
C13 Fe1 C18 108.0(3) yes . . .
C13 Fe1 C19 120.2(3) yes . . .
C14 Fe1 C15 118.4(3) yes . . .
C14 Fe1 C16 154.7(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.2(3) yes . . .
C14 Fe1 C19 105.0(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 67.9(3) yes . . .
C15 Fe1 C18 68.9(3) yes . . .
C15 Fe1 C19 41.4(3) yes . . .
C16 Fe1 C17 40.3(3) yes . . .
C16 Fe1 C18 68.6(3) yes . . .
C16 Fe1 C19 68.7(3) yes . . .
C17 Fe1 C18 40.3(3) yes . . .
C17 Fe1 C19 67.5(3) yes . . .
C18 Fe1 C19 40.3(3) yes . . .
F1 P1 F2 89.8(4) yes . . .
F1 P1 F3 87.2(4) yes . . .
F1 P1 F4 175.7(5) yes . . .
F1 P1 F5 86.7(4) yes . . .
F1 P1 F6 89.0(4) yes . . .
F2 P1 F3 89.9(4) yes . . .
F2 P1 F4 93.5(4) yes . . .
F2 P1 F5 175.2(6) yes . . .
F2 P1 F6 92.8(4) yes . . .
F3 P1 F4 90.0(4) yes . . .
F3 P1 F5 86.7(4) yes . . .
F3 P1 F6 175.4(5) yes . . .
F4 P1 F5 90.0(4) yes . . .
F4 P1 F6 93.6(5) yes . . .
F5 P1 F6 90.3(4) yes . . .
C25 O1 C26 115.5(4) yes . . .
C27 O2 C28 113.1(5) yes . . .
C29 O3 C30 111.1(5) yes . . .
C31 O4 C32 115.1(5) yes . . .
C37 O5 C38 116.3(4) yes . . .
C39 O6 C40 111.6(4) yes . . .
C41 O7 C42 110.4(4) yes . . .
C20 O8 C43 116.6(5) yes . . .
C8 N1 C9 109.4(4) yes . . .
C1 C2 C3 118.6(5) yes . . .
C1 C2 C7 122.6(5) yes . . .
C3 C2 C7 118.8(6) yes . . .
C2 C3 C4 119.2(5) yes . . .
C3 C4 C5 121.7(5) yes . . .
C4 C5 C6 118.8(5) yes . . .
C4 C5 C8 121.7(5) yes . . .
C6 C5 C8 119.4(5) yes . . .
C5 C6 C7 119.6(5) yes . . .
C2 C7 C6 121.8(5) yes . . .
N1 C8 C5 112.0(4) yes . . .
N1 C9 C10 111.9(4) yes . . .
Fe1 C10 C9 123.5(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 69.9(3) yes . . .
C9 C10 C11 126.6(5) yes . . .
C9 C10 C14 124.7(5) yes . . .
C11 C10 C14 108.6(4) yes . . .
Fe1 C11 C10 68.4(3) yes . . .
Fe1 C11 C12 70.5(4) yes . . .
C10 C11 C12 108.3(5) yes . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.9(3) yes . . .
C11 C12 C13 107.6(5) yes . . .
Fe1 C13 C12 69.7(3) yes . . .
Fe1 C13 C14 68.6(3) yes . . .
C12 C13 C14 107.7(5) yes . . .
Fe1 C14 C10 68.5(3) yes . . .
Fe1 C14 C13 70.2(3) yes . . .
C10 C14 C13 107.8(5) yes . . .
Fe1 C15 C16 69.2(4) yes . . .
Fe1 C15 C19 69.1(4) yes . . .
C16 C15 C19 106.8(6) yes . . .
Fe1 C16 C15 70.1(4) yes . . .
Fe1 C16 C17 70.3(4) yes . . .
C15 C16 C17 107.9(6) yes . . .
Fe1 C17 C16 69.4(4) yes . . .
Fe1 C17 C18 69.5(4) yes . . .
C16 C17 C18 109.3(5) yes . . .
Fe1 C18 C17 70.2(4) yes . . .
Fe1 C18 C19 70.0(4) yes . . .
C17 C18 C19 107.6(6) yes . . .
Fe1 C19 C15 69.5(4) yes . . .
Fe1 C19 C18 69.7(4) yes . . .
C15 C19 C18 108.2(6) yes . . .
O8 C20 C21 123.6(5) yes . . .
O8 C20 C25 115.6(5) yes . . .
C21 C20 C25 120.8(6) yes . . .
C20 C21 C22 119.2(5) yes . . .
C21 C22 C23 119.7(6) yes . . .
C22 C23 C24 121.3(7) yes . . .
C23 C24 C25 119.5(5) yes . . .
O1 C25 C20 115.5(5) yes . . .
O1 C25 C24 125.0(5) yes . . .
C20 C25 C24 119.6(5) yes . . .
O1 C26 C27 107.7(5) yes . . .
O2 C27 C26 110.6(4) yes . . .
O2 C28 C29 111.4(5) yes . . .
O3 C29 C28 111.0(6) yes . . .
O3 C30 C31 107.1(5) yes . . .
O4 C31 C30 106.4(5) yes . . .
O4 C32 C33 125.6(5) yes . . .
O4 C32 C37 116.0(5) yes . . .
C33 C32 C37 118.4(6) yes . . .
C32 C33 C34 119.9(5) yes . . .
C33 C34 C35 121.0(7) yes . . .
C34 C35 C36 120.6(6) yes . . .
C35 C36 C37 118.9(5) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 123.9(5) yes . . .
C32 C37 C36 121.2(5) yes . . .
O5 C38 C39 106.2(4) yes . . .
O6 C39 C38 111.1(4) yes . . .
O6 C40 C41 109.5(4) yes . . .
O7 C41 C40 107.3(4) yes . . .
O7 C42 C43 107.9(5) yes . . .
O8 C43 C42 107.4(5) yes . . .
C8 N1 H1A 109.996 no . . .
C8 N1 H1B 109.996 no . . .
C9 N1 H1A 108.980 no . . .
C9 N1 H1B 108.980 no . . .
H1A N1 H1B 109.488 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.501 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.443 no . . .
H1D C1 H1E 109.442 no . . .
C2 C3 H3 120.383 no . . .
C4 C3 H3 120.384 no . . .
C3 C4 H4 119.137 no . . .
C5 C4 H4 119.137 no . . .
C5 C6 H6 120.177 no . . .
C7 C6 H6 120.177 no . . .
C2 C7 H7 119.106 no . . .
C6 C7 H7 119.107 no . . .
N1 C8 H8A 109.629 no . . .
N1 C8 H8B 109.628 no . . .
C5 C8 H8A 108.011 no . . .
C5 C8 H8B 108.011 no . . .
H8A C8 H8B 109.468 no . . .
N1 C9 H9A 108.745 no . . .
N1 C9 H9B 108.745 no . . .
C10 C9 H9A 108.944 no . . .
C10 C9 H9B 108.944 no . . .
H9A C9 H9B 109.500 no . . .
Fe1 C11 H11 125.863 no . . .
C10 C11 H11 125.864 no . . .
C12 C11 H11 125.863 no . . .
Fe1 C12 H12 126.196 no . . .
C11 C12 H12 126.196 no . . .
C13 C12 H12 126.195 no . . .
Fe1 C13 H13 126.132 no . . .
C12 C13 H13 126.131 no . . .
C14 C13 H13 126.131 no . . .
Fe1 C14 H14 126.081 no . . .
C10 C14 H14 126.081 no . . .
C13 C14 H14 126.081 no . . .
Fe1 C15 H15 126.584 no . . .
C16 C15 H15 126.584 no . . .
C19 C15 H15 126.583 no . . .
Fe1 C16 H16 126.022 no . . .
C15 C16 H16 126.022 no . . .
C17 C16 H16 126.022 no . . .
Fe1 C17 H17 125.322 no . . .
C16 C17 H17 125.332 no . . .
C18 C17 H17 125.319 no . . .
Fe1 C18 H18 126.178 no . . .
C17 C18 H18 126.181 no . . .
C19 C18 H18 126.178 no . . .
Fe1 C19 H19 125.874 no . . .
C15 C19 H19 125.874 no . . .
C18 C19 H19 125.875 no . . .
C20 C21 H21 120.406 no . . .
C22 C21 H21 120.405 no . . .
C21 C22 H22 120.170 no . . .
C23 C22 H22 120.170 no . . .
C22 C23 H23 119.349 no . . .
C24 C23 H23 119.348 no . . .
C23 C24 H24 120.244 no . . .
C25 C24 H24 120.244 no . . .
O1 C26 H26A 108.451 no . . .
O1 C26 H26B 108.451 no . . .
C27 C26 H26A 111.396 no . . .
C27 C26 H26B 111.396 no . . .
H26A C26 H26B 109.387 no . . .
O2 C27 H27A 107.732 no . . .
O2 C27 H27B 107.732 no . . .
C26 C27 H27A 110.627 no . . .
C26 C27 H27B 110.626 no . . .
H27A C27 H27B 109.397 no . . .
O2 C28 H28A 106.848 no . . .
O2 C28 H28B 106.848 no . . .
C29 C28 H28A 111.157 no . . .
C29 C28 H28B 111.156 no . . .
H28A C28 H28B 109.275 no . . .
O3 C29 H29A 106.285 no . . .
O3 C29 H29B 106.285 no . . .
C28 C29 H29A 111.917 no . . .
C28 C29 H29B 111.917 no . . .
H29A C29 H29B 109.113 no . . .
O3 C30 H30A 108.319 no . . .
O3 C30 H30B 108.319 no . . .
C31 C30 H30A 111.801 no . . .
C31 C30 H30B 111.801 no . . .
H30A C30 H30B 109.339 no . . .
O4 C31 H31A 108.796 no . . .
O4 C31 H31B 108.797 no . . .
C30 C31 H31A 111.648 no . . .
C30 C31 H31B 111.648 no . . .
H31A C31 H31B 109.390 no . . .
C32 C33 H33 120.036 no . . .
C34 C33 H33 120.036 no . . .
C33 C34 H34 119.514 no . . .
C35 C34 H34 119.514 no . . .
C34 C35 H35 119.697 no . . .
C36 C35 H35 119.697 no . . .
C35 C36 H36 120.557 no . . .
C37 C36 H36 120.558 no . . .
O5 C38 H38A 108.217 no . . .
O5 C38 H38B 108.217 no . . .
C39 C38 H38A 112.354 no . . .
C39 C38 H38B 112.353 no . . .
H38A C38 H38B 109.269 no . . .
O6 C39 H39A 107.438 no . . .
O6 C39 H39B 107.438 no . . .
C38 C39 H39A 110.692 no . . .
C38 C39 H39B 110.691 no . . .
H39A C39 H39B 109.371 no . . .
O6 C40 H40A 107.213 no . . .
O6 C40 H40B 107.212 no . . .
C41 C40 H40A 111.744 no . . .
C41 C40 H40B 111.744 no . . .
H40A C40 H40B 109.241 no . . .
O7 C41 H41A 108.116 no . . .
O7 C41 H41B 108.116 no . . .
C40 C41 H41A 111.942 no . . .
C40 C41 H41B 111.942 no . . .
H41A C41 H41B 109.306 no . . .
O7 C42 H42A 107.850 no . . .
O7 C42 H42B 107.850 no . . .
C43 C42 H42A 111.877 no . . .
C43 C42 H42B 111.877 no . . .
H42A C42 H42B 109.289 no . . .
O8 C43 H43A 107.717 no . . .
O8 C43 H43B 107.716 no . . .
C42 C43 H43A 112.291 no . . .
C42 C43 H43B 112.291 no . . .
H43A C43 H43B 109.224 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O6 . . . 2.954(5) 0.970 2.250 128.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130701fkc241a-1
_database_code_depnum_ccdc_archive 'CCDC 2075187'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 F6 Fe N O8 P'
_chemical_formula_moiety         'C43 H54 F6 Fe N O8 P'
_chemical_formula_weight         913.71
_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                   10.1785(5)
_cell_length_b                   11.0668(10)
_cell_length_c                   19.4314(9)
_cell_angle_alpha                86.883(9)
_cell_angle_beta                 77.412(7)
_cell_angle_gamma                88.969(10)
_cell_volume                     2133.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5653
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956.00
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.910

#==============================================================================
# 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            17454
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_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             9367
_reflns_number_gt                6065
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1987
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9367
_refine_ls_number_parameters     541
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1104P)²+0.0000P] 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         1.540
_refine_diff_density_min         -0.500
_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)
;
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)
;
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)
;
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 0.31541(5) 0.86944(4) 0.93154(2) 0.02714(17) Uani 1.0 2 d . . .
P1 P -0.05731(8) 1.23792(7) 0.74502(4) 0.0193(2) Uani 1.0 2 d . . .
F1 F -0.2034(2) 1.18651(18) 0.78296(11) 0.0377(6) Uani 1.0 2 d . . .
F2 F -0.0541(3) 1.1507(2) 0.67969(12) 0.0479(7) Uani 1.0 2 d . . .
F3 F -0.1259(3) 1.3437(2) 0.70469(13) 0.0472(6) Uani 1.0 2 d . . .
F4 F 0.0906(3) 1.28825(19) 0.70535(12) 0.0407(6) Uani 1.0 2 d . . .
F5 F -0.0589(3) 1.32374(19) 0.80873(11) 0.0406(6) Uani 1.0 2 d . . .
F6 F 0.0131(3) 1.1317(2) 0.78400(13) 0.0464(6) Uani 1.0 2 d . . .
O1 O 0.1904(3) 0.8821(2) 0.63205(12) 0.0284(6) Uani 1.0 2 d . . .
O2 O 0.4180(3) 1.0264(2) 0.64235(12) 0.0272(6) Uani 1.0 2 d . . .
O3 O 0.6452(3) 0.92882(19) 0.67552(12) 0.0265(6) Uani 1.0 2 d . . .
O4 O 0.7686(3) 0.7948(2) 0.78050(12) 0.0275(6) Uani 1.0 2 d . . .
O5 O 0.6848(3) 0.5975(3) 0.85129(14) 0.0374(7) Uani 1.0 2 d . . .
O6 O 0.4551(3) 0.4508(3) 0.84823(16) 0.0463(8) Uani 1.0 2 d . . .
O7 O 0.2240(3) 0.5469(2) 0.80783(14) 0.0351(6) Uani 1.0 2 d . . .
O8 O 0.1041(3) 0.6860(2) 0.70369(12) 0.0259(6) Uani 1.0 2 d . . .
N1 N 0.4072(3) 0.7690(3) 0.71159(14) 0.0236(6) Uani 1.0 2 d . . .
C1 C 0.3259(4) 0.6130(4) 0.40413(19) 0.0364(9) Uani 1.0 2 d . . .
C2 C 0.3674(4) 0.6275(3) 0.47359(18) 0.0274(8) Uani 1.0 2 d . . .
C3 C 0.3285(4) 0.5437(3) 0.52941(18) 0.0283(8) Uani 1.0 2 d . . .
C4 C 0.3652(4) 0.5564(3) 0.59306(18) 0.0270(8) Uani 1.0 2 d . . .
C5 C 0.4431(4) 0.6542(3) 0.60205(17) 0.0255(8) Uani 1.0 2 d . . .
C6 C 0.4819(4) 0.7388(3) 0.54609(18) 0.0285(8) Uani 1.0 2 d . . .
C7 C 0.4439(4) 0.7257(3) 0.48264(17) 0.0279(8) Uani 1.0 2 d . . .
C8 C 0.4826(4) 0.6676(3) 0.67133(18) 0.0274(8) Uani 1.0 2 d . . .
C9 C 0.4304(4) 0.7636(3) 0.78576(16) 0.0231(7) Uani 1.0 2 d . . .
C10 C 0.3764(4) 0.8730(3) 0.82483(16) 0.0230(7) Uani 1.0 2 d . . .
C11 C 0.2391(4) 0.9102(3) 0.84401(17) 0.0256(7) Uani 1.0 2 d . . .
C12 C 0.2308(4) 1.0139(4) 0.88491(18) 0.0313(8) Uani 1.0 2 d . . .
C13 C 0.3636(4) 1.0420(4) 0.89098(19) 0.0325(9) Uani 1.0 2 d . . .
C14 C 0.4542(4) 0.9558(3) 0.85348(17) 0.0274(8) Uani 1.0 2 d . . .
C15 C 0.3561(5) 0.6974(4) 0.96401(19) 0.0390(10) Uani 1.0 2 d . . .
C16 C 0.2172(5) 0.7217(4) 0.98489(19) 0.0393(10) Uani 1.0 2 d . . .
C17 C 0.1992(4) 0.8215(4) 1.02925(18) 0.0385(10) Uani 1.0 2 d . . .
C18 C 0.3281(4) 0.8591(4) 1.03522(19) 0.0386(10) Uani 1.0 2 d . . .
C19 C 0.4256(5) 0.7811(4) 0.99526(19) 0.0406(10) Uani 1.0 2 d . . .
C20 C 0.0710(4) 0.7011(3) 0.63890(18) 0.0260(8) Uani 1.0 2 d . . .
C21 C -0.0052(4) 0.6202(4) 0.6117(2) 0.0328(9) Uani 1.0 2 d . . .
C22 C -0.0323(4) 0.6463(4) 0.5452(2) 0.0385(10) Uani 1.0 2 d . . .
C23 C 0.0150(4) 0.7514(4) 0.5060(2) 0.0385(10) Uani 1.0 2 d . . .
C24 C 0.0896(4) 0.8319(4) 0.53350(19) 0.0330(9) Uani 1.0 2 d . . .
C25 C 0.1177(4) 0.8074(4) 0.59945(18) 0.0280(8) Uani 1.0 2 d . . .
C26 C 0.2201(4) 1.0014(3) 0.5990(2) 0.0329(9) Uani 1.0 2 d . . .
C27 C 0.2838(4) 1.0707(3) 0.6468(2) 0.0325(9) Uani 1.0 2 d . . .
C28 C 0.4866(4) 1.0909(3) 0.68559(17) 0.0257(8) Uani 1.0 2 d . . .
C29 C 0.6319(4) 1.0579(3) 0.66717(19) 0.0294(8) Uani 1.0 2 d . . .
C30 C 0.7835(4) 0.8925(4) 0.66714(18) 0.0290(8) Uani 1.0 2 d . . .
C31 C 0.8298(4) 0.8960(3) 0.73549(17) 0.0247(7) Uani 1.0 2 d . . .
C32 C 0.7954(4) 0.7832(3) 0.84642(18) 0.0276(8) Uani 1.0 2 d . . .
C33 C 0.8629(4) 0.8671(3) 0.87568(18) 0.0293(8) Uani 1.0 2 d . . .
C34 C 0.8866(4) 0.8444(4) 0.9430(2) 0.0378(9) Uani 1.0 2 d . . .
C35 C 0.8437(4) 0.7388(4) 0.9812(2) 0.0396(10) Uani 1.0 2 d . . .
C36 C 0.7764(4) 0.6541(4) 0.9527(2) 0.0385(10) Uani 1.0 2 d . . .
C37 C 0.7508(4) 0.6748(4) 0.88538(19) 0.0311(8) Uani 1.0 2 d . . .
C38 C 0.6575(4) 0.4783(4) 0.8836(3) 0.0399(10) Uani 1.0 2 d . . .
C39 C 0.5933(4) 0.4094(4) 0.8371(3) 0.0482(12) Uani 1.0 2 d . . .
C40 C 0.3811(5) 0.3846(4) 0.8129(3) 0.0476(12) Uani 1.0 2 d . . .
C41 C 0.2385(4) 0.4231(4) 0.8260(3) 0.0406(10) Uani 1.0 2 d . . .
C42 C 0.0862(4) 0.5849(4) 0.81691(19) 0.0319(8) Uani 1.0 2 d . . .
C43 C 0.0407(4) 0.5859(3) 0.74839(18) 0.0286(8) Uani 1.0 2 d . . .
H1A H 0.3167 0.7624 0.7130 0.0284 Uiso 1.0 2 calc R . .
H1B H 0.4363 0.8421 0.6892 0.0284 Uiso 1.0 2 calc R . .
H1C H 0.4065 0.6079 0.3661 0.0437 Uiso 1.0 2 calc R . .
H1D H 0.2712 0.6828 0.3941 0.0437 Uiso 1.0 2 calc R . .
H1E H 0.2732 0.5389 0.4073 0.0437 Uiso 1.0 2 calc R . .
H3 H 0.2757 0.4763 0.5240 0.0339 Uiso 1.0 2 calc R . .
H4 H 0.3371 0.4981 0.6309 0.0324 Uiso 1.0 2 calc R . .
H6 H 0.5347 0.8062 0.5514 0.0341 Uiso 1.0 2 calc R . .
H7 H 0.4706 0.7845 0.4449 0.0335 Uiso 1.0 2 calc R . .
H8A H 0.4644 0.5909 0.7003 0.0328 Uiso 1.0 2 calc R . .
H8B H 0.5804 0.6833 0.6625 0.0328 Uiso 1.0 2 calc R . .
H9A H 0.3865 0.6905 0.8118 0.0277 Uiso 1.0 2 calc R . .
H9B H 0.5283 0.7564 0.7838 0.0277 Uiso 1.0 2 calc R . .
H11 H 0.1612 0.8692 0.8316 0.0307 Uiso 1.0 2 calc R . .
H12 H 0.1466 1.0582 0.9063 0.0375 Uiso 1.0 2 calc R . .
H13 H 0.3890 1.1098 0.9174 0.0390 Uiso 1.0 2 calc R . .
H14 H 0.5540 0.9532 0.8486 0.0328 Uiso 1.0 2 calc R . .
H15 H 0.3982 0.6320 0.9328 0.0468 Uiso 1.0 2 calc R . .
H16 H 0.1438 0.6767 0.9707 0.0472 Uiso 1.0 2 calc R . .
H17 H 0.1112 0.8591 1.0516 0.0462 Uiso 1.0 2 calc R . .
H18 H 0.3476 0.9278 1.0628 0.0463 Uiso 1.0 2 calc R . .
H19 H 0.5254 0.7855 0.9899 0.0487 Uiso 1.0 2 calc R . .
H21 H -0.0382 0.5481 0.6381 0.0394 Uiso 1.0 2 calc R . .
H22 H -0.0840 0.5913 0.5263 0.0463 Uiso 1.0 2 calc R . .
H23 H -0.0038 0.7678 0.4606 0.0462 Uiso 1.0 2 calc R . .
H24 H 0.1216 0.9042 0.5071 0.0396 Uiso 1.0 2 calc R . .
H26A H 0.1364 1.0423 0.5920 0.0395 Uiso 1.0 2 calc R . .
H26B H 0.2823 0.9957 0.5524 0.0395 Uiso 1.0 2 calc R . .
H27A H 0.2854 1.1580 0.6324 0.0390 Uiso 1.0 2 calc R . .
H27B H 0.2313 1.0602 0.6959 0.0390 Uiso 1.0 2 calc R . .
H28A H 0.4489 1.0694 0.7361 0.0308 Uiso 1.0 2 calc R . .
H28B H 0.4751 1.1792 0.6773 0.0308 Uiso 1.0 2 calc R . .
H29A H 0.6712 1.0855 0.6178 0.0353 Uiso 1.0 2 calc R . .
H29B H 0.6807 1.0978 0.6984 0.0353 Uiso 1.0 2 calc R . .
H30A H 0.8403 0.9470 0.6310 0.0348 Uiso 1.0 2 calc R . .
H30B H 0.7946 0.8093 0.6503 0.0348 Uiso 1.0 2 calc R . .
H31A H 0.9291 0.8894 0.7267 0.0296 Uiso 1.0 2 calc R . .
H31B H 0.8018 0.9730 0.7582 0.0296 Uiso 1.0 2 calc R . .
H33 H 0.8932 0.9404 0.8498 0.0351 Uiso 1.0 2 calc R . .
H34 H 0.9331 0.9024 0.9628 0.0453 Uiso 1.0 2 calc R . .
H35 H 0.8604 0.7242 1.0272 0.0476 Uiso 1.0 2 calc R . .
H36 H 0.7473 0.5810 0.9791 0.0462 Uiso 1.0 2 calc R . .
H38A H 0.5968 0.4829 0.9307 0.0478 Uiso 1.0 2 calc R . .
H38B H 0.7423 0.4380 0.8895 0.0478 Uiso 1.0 2 calc R . .
H39A H 0.6397 0.4246 0.7871 0.0578 Uiso 1.0 2 calc R . .
H39B H 0.5970 0.3216 0.8493 0.0578 Uiso 1.0 2 calc R . .
H40A H 0.3862 0.2980 0.8279 0.0571 Uiso 1.0 2 calc R . .
H40B H 0.4206 0.3933 0.7617 0.0571 Uiso 1.0 2 calc R . .
H41A H 0.1903 0.3745 0.7982 0.0487 Uiso 1.0 2 calc R . .
H41B H 0.1966 0.4072 0.8766 0.0487 Uiso 1.0 2 calc R . .
H42A H 0.0760 0.6671 0.8352 0.0382 Uiso 1.0 2 calc R . .
H42B H 0.0288 0.5293 0.8521 0.0382 Uiso 1.0 2 calc R . .
H43A H 0.0663 0.5089 0.7252 0.0344 Uiso 1.0 2 calc R . .
H43B H -0.0584 0.5948 0.7572 0.0344 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    'Il Milione (Burla, et al., 2007)'
_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 C10 2.029(3) yes . .
Fe1 C11 2.044(4) yes . .
Fe1 C12 2.062(4) yes . .
Fe1 C13 2.052(4) yes . .
Fe1 C14 2.041(3) yes . .
Fe1 C15 2.037(4) yes . .
Fe1 C16 2.042(4) yes . .
Fe1 C17 2.054(4) yes . .
Fe1 C18 2.044(4) yes . .
Fe1 C19 2.045(5) yes . .
P1 F1 1.607(3) yes . .
P1 F2 1.631(3) yes . .
P1 F3 1.606(3) yes . .
P1 F4 1.627(3) yes . .
P1 F5 1.598(3) yes . .
P1 F6 1.606(3) yes . .
O1 C25 1.384(5) yes . .
O1 C26 1.443(4) yes . .
O2 C27 1.430(5) yes . .
O2 C28 1.429(5) yes . .
O3 C29 1.436(4) yes . .
O3 C30 1.434(5) yes . .
O4 C31 1.445(4) yes . .
O4 C32 1.366(5) yes . .
O5 C37 1.377(5) yes . .
O5 C38 1.436(5) yes . .
O6 C39 1.445(5) yes . .
O6 C40 1.369(6) yes . .
O7 C41 1.410(5) yes . .
O7 C42 1.433(5) yes . .
O8 C20 1.373(5) yes . .
O8 C43 1.440(4) yes . .
N1 C8 1.504(5) yes . .
N1 C9 1.508(5) yes . .
C1 C2 1.517(6) yes . .
C2 C3 1.382(5) yes . .
C2 C7 1.389(6) yes . .
C3 C4 1.383(6) yes . .
C4 C5 1.394(5) yes . .
C5 C6 1.390(5) yes . .
C5 C8 1.502(6) yes . .
C6 C7 1.385(6) yes . .
C9 C10 1.496(5) yes . .
C10 C11 1.425(5) yes . .
C10 C14 1.432(5) yes . .
C11 C12 1.423(5) yes . .
C12 C13 1.423(6) yes . .
C13 C14 1.429(5) yes . .
C15 C16 1.409(6) yes . .
C15 C19 1.414(7) yes . .
C16 C17 1.423(6) yes . .
C17 C18 1.415(6) yes . .
C18 C19 1.428(6) yes . .
C20 C21 1.393(6) yes . .
C20 C25 1.400(5) yes . .
C21 C22 1.393(6) yes . .
C22 C23 1.388(6) yes . .
C23 C24 1.381(6) yes . .
C24 C25 1.385(6) yes . .
C26 C27 1.493(6) yes . .
C28 C29 1.487(5) yes . .
C30 C31 1.506(6) yes . .
C32 C33 1.381(6) yes . .
C32 C37 1.411(5) yes . .
C33 C34 1.390(6) yes . .
C34 C35 1.375(6) yes . .
C35 C36 1.378(7) yes . .
C36 C37 1.394(6) yes . .
C38 C39 1.475(7) yes . .
C40 C41 1.477(6) yes . .
C42 C43 1.502(6) yes . .
N1 H1A 0.920 no . .
N1 H1B 0.920 no . .
C1 H1C 0.980 no . .
C1 H1D 0.980 no . .
C1 H1E 0.980 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11 1.000 no . .
C12 H12 1.000 no . .
C13 H13 1.000 no . .
C14 H14 1.000 no . .
C15 H15 1.000 no . .
C16 H16 1.000 no . .
C17 H17 1.000 no . .
C18 H18 1.000 no . .
C19 H19 1.000 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.990 no . .
C43 H43B 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
C10 Fe1 C11 40.96(14) yes . . .
C10 Fe1 C12 68.88(13) yes . . .
C10 Fe1 C13 69.04(14) yes . . .
C10 Fe1 C14 41.19(14) yes . . .
C10 Fe1 C15 104.46(14) yes . . .
C10 Fe1 C16 120.04(15) yes . . .
C10 Fe1 C17 157.23(16) yes . . .
C10 Fe1 C18 158.99(16) yes . . .
C10 Fe1 C19 121.14(14) yes . . .
C11 Fe1 C12 40.53(14) yes . . .
C11 Fe1 C13 68.26(15) yes . . .
C11 Fe1 C14 68.65(15) yes . . .
C11 Fe1 C15 123.40(16) yes . . .
C11 Fe1 C16 108.69(16) yes . . .
C11 Fe1 C17 123.84(16) yes . . .
C11 Fe1 C18 159.17(15) yes . . .
C11 Fe1 C19 158.90(15) yes . . .
C12 Fe1 C13 40.48(16) yes . . .
C12 Fe1 C14 68.56(14) yes . . .
C12 Fe1 C15 161.47(17) yes . . .
C12 Fe1 C16 126.80(17) yes . . .
C12 Fe1 C17 110.83(15) yes . . .
C12 Fe1 C18 123.67(16) yes . . .
C12 Fe1 C19 157.70(17) yes . . .
C13 Fe1 C14 40.88(14) yes . . .
C13 Fe1 C15 155.04(17) yes . . .
C13 Fe1 C16 163.53(16) yes . . .
C13 Fe1 C17 126.52(15) yes . . .
C13 Fe1 C18 108.52(17) yes . . .
C13 Fe1 C19 120.86(17) yes . . .
C14 Fe1 C15 118.52(15) yes . . .
C14 Fe1 C16 154.67(14) yes . . .
C14 Fe1 C17 161.40(16) yes . . .
C14 Fe1 C18 123.32(16) yes . . .
C14 Fe1 C19 104.96(16) yes . . .
C15 Fe1 C16 40.41(17) yes . . .
C15 Fe1 C17 68.29(15) yes . . .
C15 Fe1 C18 68.52(16) yes . . .
C15 Fe1 C19 40.55(18) yes . . .
C16 Fe1 C17 40.65(16) yes . . .
C16 Fe1 C18 68.21(17) yes . . .
C16 Fe1 C19 68.02(18) yes . . .
C17 Fe1 C18 40.39(17) yes . . .
C17 Fe1 C19 68.20(16) yes . . .
C18 Fe1 C19 40.88(16) yes . . .
F1 P1 F2 89.83(13) yes . . .
F1 P1 F3 90.38(12) yes . . .
F1 P1 F4 178.88(13) yes . . .
F1 P1 F5 90.73(12) yes . . .
F1 P1 F6 90.31(12) yes . . .
F2 P1 F3 89.93(14) yes . . .
F2 P1 F4 89.05(13) yes . . .
F2 P1 F5 179.43(13) yes . . .
F2 P1 F6 89.29(13) yes . . .
F3 P1 F4 89.63(12) yes . . .
F3 P1 F5 90.16(13) yes . . .
F3 P1 F6 178.96(13) yes . . .
F4 P1 F5 90.39(12) yes . . .
F4 P1 F6 89.67(12) yes . . .
F5 P1 F6 90.62(13) yes . . .
C25 O1 C26 116.3(3) yes . . .
C27 O2 C28 111.7(3) yes . . .
C29 O3 C30 111.5(3) yes . . .
C31 O4 C32 116.6(3) yes . . .
C37 O5 C38 116.6(3) yes . . .
C39 O6 C40 111.8(4) yes . . .
C41 O7 C42 113.1(3) yes . . .
C20 O8 C43 115.8(3) yes . . .
C8 N1 C9 109.8(3) yes . . .
C1 C2 C3 120.5(4) yes . . .
C1 C2 C7 120.8(3) yes . . .
C3 C2 C7 118.7(4) yes . . .
C2 C3 C4 121.0(4) yes . . .
C3 C4 C5 120.4(3) yes . . .
C4 C5 C6 118.7(4) yes . . .
C4 C5 C8 120.2(3) yes . . .
C6 C5 C8 121.1(4) yes . . .
C5 C6 C7 120.5(4) yes . . .
C2 C7 C6 120.7(3) yes . . .
N1 C8 C5 112.1(3) yes . . .
N1 C9 C10 112.3(3) yes . . .
Fe1 C10 C9 122.7(3) yes . . .
Fe1 C10 C11 70.10(18) yes . . .
Fe1 C10 C14 69.84(18) yes . . .
C9 C10 C11 126.9(4) yes . . .
C9 C10 C14 125.5(3) yes . . .
C11 C10 C14 107.5(3) yes . . .
Fe1 C11 C10 68.9(2) yes . . .
Fe1 C11 C12 70.4(3) yes . . .
C10 C11 C12 108.7(4) yes . . .
Fe1 C12 C11 69.1(2) yes . . .
Fe1 C12 C13 69.4(3) yes . . .
C11 C12 C13 107.7(3) yes . . .
Fe1 C13 C12 70.2(2) yes . . .
Fe1 C13 C14 69.16(19) yes . . .
C12 C13 C14 108.2(4) yes . . .
Fe1 C14 C10 68.97(18) yes . . .
Fe1 C14 C13 69.97(19) yes . . .
C10 C14 C13 107.9(4) yes . . .
Fe1 C15 C16 70.0(3) yes . . .
Fe1 C15 C19 70.0(3) yes . . .
C16 C15 C19 108.1(4) yes . . .
Fe1 C16 C15 69.6(3) yes . . .
Fe1 C16 C17 70.1(3) yes . . .
C15 C16 C17 108.4(4) yes . . .
Fe1 C17 C16 69.2(2) yes . . .
Fe1 C17 C18 69.4(2) yes . . .
C16 C17 C18 107.7(4) yes . . .
Fe1 C18 C17 70.2(3) yes . . .
Fe1 C18 C19 69.6(3) yes . . .
C17 C18 C19 107.9(4) yes . . .
Fe1 C19 C15 69.4(3) yes . . .
Fe1 C19 C18 69.5(3) yes . . .
C15 C19 C18 107.9(4) yes . . .
O8 C20 C21 124.7(3) yes . . .
O8 C20 C25 115.7(4) yes . . .
C21 C20 C25 119.6(4) yes . . .
C20 C21 C22 119.1(4) yes . . .
C21 C22 C23 121.1(4) yes . . .
C22 C23 C24 119.6(4) yes . . .
C23 C24 C25 120.2(4) yes . . .
O1 C25 C20 114.7(3) yes . . .
O1 C25 C24 124.9(3) yes . . .
C20 C25 C24 120.4(4) yes . . .
O1 C26 C27 107.3(3) yes . . .
O2 C27 C26 108.6(3) yes . . .
O2 C28 C29 108.4(3) yes . . .
O3 C29 C28 108.9(3) yes . . .
O3 C30 C31 111.5(3) yes . . .
O4 C31 C30 107.3(3) yes . . .
O4 C32 C33 125.2(3) yes . . .
O4 C32 C37 115.3(4) yes . . .
C33 C32 C37 119.5(4) yes . . .
C32 C33 C34 120.0(4) yes . . .
C33 C34 C35 120.8(4) yes . . .
C34 C35 C36 119.9(4) yes . . .
C35 C36 C37 120.6(4) yes . . .
O5 C37 C32 114.8(4) yes . . .
O5 C37 C36 126.0(4) yes . . .
C32 C37 C36 119.2(4) yes . . .
O5 C38 C39 107.7(4) yes . . .
O6 C39 C38 106.4(4) yes . . .
O6 C40 C41 112.4(4) yes . . .
O7 C41 C40 112.1(3) yes . . .
O7 C42 C43 111.1(3) yes . . .
O8 C43 C42 108.3(3) yes . . .
C8 N1 H1A 109.697 no . . .
C8 N1 H1B 109.691 no . . .
C9 N1 H1A 109.695 no . . .
C9 N1 H1B 109.696 no . . .
H1A N1 H1B 108.198 no . . .
C2 C1 H1C 109.472 no . . .
C2 C1 H1D 109.477 no . . .
C2 C1 H1E 109.472 no . . .
H1C C1 H1D 109.463 no . . .
H1C C1 H1E 109.478 no . . .
H1D C1 H1E 109.467 no . . .
C2 C3 H3 119.521 no . . .
C4 C3 H3 119.522 no . . .
C3 C4 H4 119.778 no . . .
C5 C4 H4 119.782 no . . .
C5 C6 H6 119.782 no . . .
C7 C6 H6 119.758 no . . .
C2 C7 H7 119.635 no . . .
C6 C7 H7 119.630 no . . .
N1 C8 H8A 109.191 no . . .
N1 C8 H8B 109.187 no . . .
C5 C8 H8A 109.192 no . . .
C5 C8 H8B 109.196 no . . .
H8A C8 H8B 107.893 no . . .
N1 C9 H9A 109.130 no . . .
N1 C9 H9B 109.136 no . . .
C10 C9 H9A 109.140 no . . .
C10 C9 H9B 109.145 no . . .
H9A C9 H9B 107.872 no . . .
Fe1 C11 H11 125.648 no . . .
C10 C11 H11 125.648 no . . .
C12 C11 H11 125.652 no . . .
Fe1 C12 H12 126.137 no . . .
C11 C12 H12 126.128 no . . .
C13 C12 H12 126.140 no . . .
Fe1 C13 H13 125.882 no . . .
C12 C13 H13 125.875 no . . .
C14 C13 H13 125.882 no . . .
Fe1 C14 H14 126.068 no . . .
C10 C14 H14 126.072 no . . .
C13 C14 H14 126.057 no . . .
Fe1 C15 H15 125.931 no . . .
C16 C15 H15 125.937 no . . .
C19 C15 H15 125.925 no . . .
Fe1 C16 H16 125.800 no . . .
C15 C16 H16 125.796 no . . .
C17 C16 H16 125.796 no . . .
Fe1 C17 H17 126.156 no . . .
C16 C17 H17 126.161 no . . .
C18 C17 H17 126.145 no . . .
Fe1 C18 H18 126.055 no . . .
C17 C18 H18 126.053 no . . .
C19 C18 H18 126.047 no . . .
Fe1 C19 H19 126.071 no . . .
C15 C19 H19 126.062 no . . .
C18 C19 H19 126.075 no . . .
C20 C21 H21 120.438 no . . .
C22 C21 H21 120.447 no . . .
C21 C22 H22 119.446 no . . .
C23 C22 H22 119.426 no . . .
C22 C23 H23 120.222 no . . .
C24 C23 H23 120.221 no . . .
C23 C24 H24 119.906 no . . .
C25 C24 H24 119.918 no . . .
O1 C26 H26A 110.252 no . . .
O1 C26 H26B 110.257 no . . .
C27 C26 H26A 110.250 no . . .
C27 C26 H26B 110.247 no . . .
H26A C26 H26B 108.525 no . . .
O2 C27 H27A 109.976 no . . .
O2 C27 H27B 109.982 no . . .
C26 C27 H27A 109.984 no . . .
C26 C27 H27B 109.979 no . . .
H27A C27 H27B 108.355 no . . .
O2 C28 H28A 110.019 no . . .
O2 C28 H28B 110.019 no . . .
C29 C28 H28A 110.018 no . . .
C29 C28 H28B 110.020 no . . .
H28A C28 H28B 108.379 no . . .
O3 C29 H29A 109.898 no . . .
O3 C29 H29B 109.900 no . . .
C28 C29 H29A 109.902 no . . .
C28 C29 H29B 109.910 no . . .
H29A C29 H29B 108.307 no . . .
O3 C30 H30A 109.334 no . . .
O3 C30 H30B 109.333 no . . .
C31 C30 H30A 109.328 no . . .
C31 C30 H30B 109.325 no . . .
H30A C30 H30B 107.976 no . . .
O4 C31 H31A 110.265 no . . .
O4 C31 H31B 110.264 no . . .
C30 C31 H31A 110.263 no . . .
C30 C31 H31B 110.269 no . . .
H31A C31 H31B 108.521 no . . .
C32 C33 H33 119.989 no . . .
C34 C33 H33 119.998 no . . .
C33 C34 H34 119.593 no . . .
C35 C34 H34 119.610 no . . .
C34 C35 H35 120.062 no . . .
C36 C35 H35 120.058 no . . .
C35 C36 H36 119.722 no . . .
C37 C36 H36 119.726 no . . .
O5 C38 H38A 110.174 no . . .
O5 C38 H38B 110.171 no . . .
C39 C38 H38A 110.168 no . . .
C39 C38 H38B 110.167 no . . .
H38A C38 H38B 108.463 no . . .
O6 C39 H39A 110.437 no . . .
O6 C39 H39B 110.439 no . . .
C38 C39 H39A 110.439 no . . .
C38 C39 H39B 110.439 no . . .
H39A C39 H39B 108.642 no . . .
O6 C40 H40A 109.122 no . . .
O6 C40 H40B 109.129 no . . .
C41 C40 H40A 109.123 no . . .
C41 C40 H40B 109.134 no . . .
H40A C40 H40B 107.861 no . . .
O7 C41 H41A 109.172 no . . .
O7 C41 H41B 109.178 no . . .
C40 C41 H41A 109.176 no . . .
C40 C41 H41B 109.189 no . . .
H41A C41 H41B 107.884 no . . .
O7 C42 H42A 109.417 no . . .
O7 C42 H42B 109.416 no . . .
C43 C42 H42A 109.417 no . . .
C43 C42 H42B 109.418 no . . .
H42A C42 H42B 108.018 no . . .
O8 C43 H43A 110.025 no . . .
O8 C43 H43B 110.023 no . . .
C42 C43 H43A 110.043 no . . .
C42 C43 H43B 110.037 no . . .
H43A C43 H43B 108.384 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O3 . . . 2.961(4) 0.920 2.305 127.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130909fkc260c-1
_database_code_depnum_ccdc_archive 'CCDC 2075188'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 As0.49 F6 Fe N O8 P0.51'
_chemical_formula_moiety         'C43 H54 As0.49 F6 Fe N O8 P0.51'
_chemical_formula_weight         935.25
_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                   10.204(2)
_cell_length_b                   11.089(3)
_cell_length_c                   19.442(4)
_cell_angle_alpha                86.955(6)
_cell_angle_beta                 77.616(4)
_cell_angle_gamma                88.875(6)
_cell_volume                     2145.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5979
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             973.64
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.848

#==============================================================================
# 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            17468
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_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             9403
_reflns_number_gt                6248
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.3708
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9403
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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          0.000
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.620
_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)
;
Fe Fe 0.3463 0.8444
;
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)
;
As As 0.0499 2.0058
;
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
As1 As -0.05649(10) 0.73701(9) 0.74498(5) 0.0264(5) Uiso 0.488(4) 2 d . . .
Fe1 Fe 0.31577(7) 0.36905(6) 0.93138(4) 0.0269(3) Uani 1.0 2 d . . .
P1 P -0.0558(11) 0.7360(10) 0.7440(6) 1.56(16) Uiso 0.512(4) 2 d . . .
F1 F 0.0913(4) 0.7862(4) 0.70582(18) 0.0429(9) Uiso 1.0 2 d . . .
F2 F 0.0115(4) 0.6297(4) 0.78464(19) 0.0500(10) Uiso 1.0 2 d . . .
F3 F -0.0583(4) 0.8222(3) 0.80879(17) 0.0425(9) Uiso 1.0 2 d . . .
F4 F -0.2028(4) 0.6854(3) 0.78320(17) 0.0390(8) Uiso 1.0 2 d . . .
F5 F -0.1247(4) 0.8433(4) 0.70502(19) 0.0509(10) Uiso 1.0 2 d . . .
F6 F -0.0544(4) 0.6502(4) 0.67932(19) 0.0475(9) Uiso 1.0 2 d . . .
O1 O 0.6446(4) 0.4273(4) 0.67485(18) 0.0297(8) Uani 1.0 2 d . . .
O2 O 0.4556(5) -0.0486(5) 0.8489(3) 0.0521(12) Uani 1.0 2 d . . .
O5 O 0.6844(4) 0.0981(4) 0.8511(2) 0.0378(9) Uani 1.0 2 d . . .
O8 O 0.2233(4) 0.0459(4) 0.8082(2) 0.0370(9) Uani 1.0 2 d . . .
O46 O 0.1908(4) 0.3812(4) 0.63266(18) 0.0297(8) Uani 1.0 2 d . . .
O47 O 0.4169(4) 0.5253(3) 0.64248(18) 0.0290(8) Uani 1.0 2 d . . .
O48 O 0.7678(4) 0.2942(4) 0.77978(18) 0.0290(8) Uani 1.0 2 d . . .
O49 O 0.1045(4) 0.1847(3) 0.70412(18) 0.0283(8) Uani 1.0 2 d . . .
N1 N 0.4073(4) 0.2685(4) 0.7116(2) 0.0225(9) Uani 1.0 2 d . . .
C1 C 0.3262(7) 0.1156(6) 0.4038(3) 0.0401(14) Uani 1.0 2 d . . .
C2 C 0.3670(6) 0.1277(5) 0.4725(3) 0.0301(11) Uani 1.0 2 d . . .
C3 C 0.3276(6) 0.0435(5) 0.5296(3) 0.0311(11) Uani 1.0 2 d . . .
C4 C 0.3657(6) 0.0557(5) 0.5931(3) 0.0298(11) Uani 1.0 2 d . . .
C5 C 0.4422(5) 0.1546(5) 0.6025(3) 0.0256(10) Uani 1.0 2 d . . .
C6 C 0.4823(6) 0.2395(5) 0.5466(3) 0.0307(11) Uani 1.0 2 d . . .
C7 C 0.4442(6) 0.2274(5) 0.4821(3) 0.0317(12) Uani 1.0 2 d . . .
C8 C 0.4822(5) 0.1677(5) 0.6723(3) 0.0266(11) Uani 1.0 2 d . . .
C9 C 0.4313(5) 0.2630(5) 0.7867(3) 0.0232(10) Uani 1.0 2 d . . .
C10 C 0.3758(5) 0.3724(5) 0.8245(3) 0.0234(10) Uani 1.0 2 d . . .
C11 C 0.2373(5) 0.4084(5) 0.8438(3) 0.0276(11) Uani 1.0 2 d . . .
C12 C 0.2293(6) 0.5117(5) 0.8853(3) 0.0323(12) Uani 1.0 2 d . . .
C13 C 0.3626(6) 0.5420(5) 0.8905(3) 0.0342(12) Uani 1.0 2 d . . .
C14 C 0.4554(6) 0.4551(5) 0.8529(3) 0.0297(11) Uani 1.0 2 d . . .
C15 C 0.3569(6) 0.1958(6) 0.9628(3) 0.0381(13) Uani 1.0 2 d . . .
C16 C 0.2156(7) 0.2227(6) 0.9843(4) 0.0421(14) Uani 1.0 2 d . . .
C17 C 0.1998(7) 0.3218(6) 1.0290(3) 0.0406(14) Uani 1.0 2 d . . .
C18 C 0.3300(7) 0.3591(6) 1.0356(4) 0.0413(14) Uani 1.0 2 d . . .
C19 C 0.4262(7) 0.2813(6) 0.9968(4) 0.0435(15) Uani 1.0 2 d . . .
C20 C 0.0705(6) 0.2013(5) 0.6396(3) 0.0296(11) Uani 1.0 2 d . . .
C21 C -0.0055(6) 0.1198(5) 0.6126(3) 0.0341(12) Uani 1.0 2 d . . .
C22 C -0.0335(7) 0.1452(6) 0.5454(4) 0.0418(14) Uani 1.0 2 d . . .
C23 C 0.0147(7) 0.2493(6) 0.5055(4) 0.0443(15) Uani 1.0 2 d . . .
C24 C 0.0906(6) 0.3325(5) 0.5341(3) 0.0357(13) Uani 1.0 2 d . . .
C25 C 0.1189(6) 0.3066(5) 0.5986(3) 0.0299(11) Uani 1.0 2 d . . .
C26 C 0.2190(6) 0.4999(5) 0.5996(3) 0.0324(12) Uani 1.0 2 d . . .
C27 C 0.2833(6) 0.5696(5) 0.6478(3) 0.0323(12) Uani 1.0 2 d . . .
C28 C 0.4849(5) 0.5904(5) 0.6857(3) 0.0256(10) Uani 1.0 2 d . . .
C29 C 0.6326(5) 0.5558(5) 0.6661(3) 0.0284(11) Uani 1.0 2 d . . .
C30 C 0.7835(6) 0.3904(5) 0.6670(3) 0.0322(12) Uani 1.0 2 d . . .
C31 C 0.8309(5) 0.3945(5) 0.7363(3) 0.0275(11) Uani 1.0 2 d . . .
C32 C 0.7939(5) 0.2825(5) 0.8469(3) 0.0280(11) Uani 1.0 2 d . . .
C33 C 0.8616(6) 0.3678(5) 0.8760(3) 0.0318(12) Uani 1.0 2 d . . .
C34 C 0.8874(7) 0.3439(6) 0.9440(4) 0.0414(14) Uani 1.0 2 d . . .
C35 C 0.8425(7) 0.2371(6) 0.9806(4) 0.0448(15) Uani 1.0 2 d . . .
C36 C 0.7748(6) 0.1520(6) 0.9523(3) 0.0373(13) Uani 1.0 2 d . . .
C37 C 0.7486(6) 0.1750(5) 0.8857(3) 0.0309(12) Uani 1.0 2 d . . .
C38 C 0.6595(6) -0.0221(6) 0.8835(3) 0.0380(13) Uani 1.0 2 d . . .
C39 C 0.5933(7) -0.0905(7) 0.8360(4) 0.0487(16) Uani 1.0 2 d . . .
C40 C 0.3815(8) -0.1177(7) 0.8136(4) 0.0507(16) Uani 1.0 2 d . . .
C41 C 0.2376(7) -0.0784(6) 0.8266(4) 0.0422(14) Uani 1.0 2 d . . .
C42 C 0.0868(6) 0.0847(5) 0.8168(3) 0.0348(12) Uani 1.0 2 d . . .
C43 C 0.0400(6) 0.0856(5) 0.7478(3) 0.0313(12) Uani 1.0 2 d . . .
H1A H 0.4391 0.3443 0.6871 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3127 0.2599 0.7122 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.2300 0.1173 0.4113 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.3625 0.1813 0.3716 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.3597 0.0405 0.3843 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2750 -0.0217 0.5246 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3403 -0.0021 0.6297 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5346 0.3046 0.5521 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4700 0.2852 0.4455 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5774 0.1845 0.6641 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4629 0.0936 0.7012 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3876 0.1928 0.8132 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5267 0.2588 0.7857 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1615 0.3678 0.8316 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1468 0.5544 0.9067 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3867 0.6086 0.9165 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5530 0.4528 0.8478 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.3980 0.1314 0.9325 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.1429 0.1801 0.9703 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1143 0.3596 1.0505 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3489 0.4265 1.0625 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.5236 0.2862 0.9918 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0373 0.0496 0.6386 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0849 0.0915 0.5273 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0025 0.2644 0.4607 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1205 0.4040 0.5089 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2784 0.4914 0.5539 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1351 0.5368 0.5931 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2369 0.5585 0.6967 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2885 0.6552 0.6345 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4695 0.6758 0.6766 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4447 0.5682 0.7345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6844 0.5910 0.6962 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6724 0.5781 0.6172 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7897 0.3093 0.6501 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8348 0.4447 0.6308 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8032 0.4676 0.7609 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9273 0.3843 0.7304 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8896 0.4397 0.8508 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9339 0.3993 0.9639 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8583 0.2219 1.0257 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7471 0.0801 0.9777 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7445 -0.0587 0.8881 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6020 -0.0158 0.9299 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5946 -0.1769 0.8469 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6344 -0.0741 0.7867 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4251 -0.1089 0.7641 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3917 -0.2006 0.8304 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1948 -0.0899 0.8761 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1883 -0.1223 0.7986 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0347 0.0295 0.8522 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0823 0.1647 0.8352 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0561 0.0980 0.7542 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0653 0.0124 0.7228 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
As1 F1 1.627(4) yes . .
As1 F2 1.610(4) yes . .
As1 F3 1.596(4) yes . .
As1 F4 1.619(4) yes . .
As1 F5 1.606(4) yes . .
As1 F6 1.635(4) yes . .
Fe1 C10 2.034(5) yes . .
Fe1 C11 2.055(6) yes . .
Fe1 C12 2.054(6) yes . .
Fe1 C13 2.061(6) yes . .
Fe1 C14 2.058(5) yes . .
Fe1 C15 2.049(6) yes . .
Fe1 C16 2.043(6) yes . .
Fe1 C17 2.056(6) yes . .
Fe1 C18 2.059(7) yes . .
Fe1 C19 2.067(7) yes . .
P1 F1 1.620(11) yes . .
P1 F2 1.609(12) yes . .
P1 F3 1.617(12) yes . .
P1 F4 1.626(11) yes . .
P1 F5 1.608(12) yes . .
P1 F6 1.614(12) yes . .
O1 C29 1.432(7) yes . .
O1 C30 1.446(7) yes . .
O2 C39 1.446(9) yes . .
O2 C40 1.390(10) yes . .
O5 C37 1.372(8) yes . .
O5 C38 1.446(7) yes . .
O8 C41 1.418(8) yes . .
O8 C42 1.428(7) yes . .
O46 C25 1.397(7) yes . .
O46 C26 1.441(7) yes . .
O47 C27 1.425(7) yes . .
O47 C28 1.430(7) yes . .
O48 C31 1.435(6) yes . .
O48 C32 1.386(7) yes . .
O49 C20 1.373(7) yes . .
O49 C43 1.432(6) yes . .
N1 C8 1.491(6) yes . .
N1 C9 1.529(7) yes . .
C1 C2 1.495(9) yes . .
C2 C3 1.407(7) yes . .
C2 C7 1.413(8) yes . .
C3 C4 1.386(9) yes . .
C4 C5 1.400(8) yes . .
C5 C6 1.398(7) yes . .
C5 C8 1.513(8) yes . .
C6 C7 1.403(9) yes . .
C9 C10 1.491(7) yes . .
C10 C11 1.436(7) yes . .
C10 C14 1.441(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.433(9) yes . .
C13 C14 1.451(8) yes . .
C15 C16 1.442(9) yes . .
C15 C19 1.458(10) yes . .
C16 C17 1.421(9) yes . .
C17 C18 1.432(10) yes . .
C18 C19 1.413(9) yes . .
C20 C21 1.396(9) yes . .
C20 C25 1.413(7) yes . .
C21 C22 1.409(9) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.424(10) yes . .
C24 C25 1.362(9) yes . .
C26 C27 1.505(9) yes . .
C28 C29 1.520(7) yes . .
C30 C31 1.530(8) yes . .
C32 C33 1.392(8) yes . .
C32 C37 1.408(7) yes . .
C33 C34 1.414(9) yes . .
C34 C35 1.383(9) yes . .
C35 C36 1.384(10) yes . .
C36 C37 1.387(9) yes . .
C38 C39 1.498(10) yes . .
C40 C41 1.495(10) yes . .
C42 C43 1.517(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 As1 F2 90.24(19) yes . . .
F1 As1 F3 90.60(19) yes . . .
F1 As1 F4 178.82(19) yes . . .
F1 As1 F5 89.91(19) yes . . .
F1 As1 F6 89.23(19) yes . . .
F2 As1 F3 90.6(2) yes . . .
F2 As1 F4 89.16(19) yes . . .
F2 As1 F5 179.5(3) yes . . .
F2 As1 F6 89.6(2) yes . . .
F3 As1 F4 90.43(18) yes . . .
F3 As1 F5 89.9(2) yes . . .
F3 As1 F6 179.73(18) yes . . .
F4 As1 F5 90.68(19) yes . . .
F4 As1 F6 89.75(19) yes . . .
F5 As1 F6 89.9(2) yes . . .
C10 Fe1 C11 41.1(2) yes . . .
C10 Fe1 C12 69.0(2) yes . . .
C10 Fe1 C13 68.9(2) yes . . .
C10 Fe1 C14 41.2(3) yes . . .
C10 Fe1 C15 103.9(2) yes . . .
C10 Fe1 C16 119.9(3) yes . . .
C10 Fe1 C17 157.1(3) yes . . .
C10 Fe1 C18 158.9(3) yes . . .
C10 Fe1 C19 121.9(3) yes . . .
C11 Fe1 C12 40.7(3) yes . . .
C11 Fe1 C13 68.5(3) yes . . .
C11 Fe1 C14 69.3(3) yes . . .
C11 Fe1 C15 122.3(3) yes . . .
C11 Fe1 C16 107.4(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 159.2(3) yes . . .
C11 Fe1 C19 159.5(3) yes . . .
C12 Fe1 C13 40.8(3) yes . . .
C12 Fe1 C14 69.4(2) yes . . .
C12 Fe1 C15 160.5(3) yes . . .
C12 Fe1 C16 125.3(3) yes . . .
C12 Fe1 C17 110.2(3) yes . . .
C12 Fe1 C18 123.7(3) yes . . .
C12 Fe1 C19 157.6(3) yes . . .
C13 Fe1 C14 41.2(2) yes . . .
C13 Fe1 C15 155.4(3) yes . . .
C13 Fe1 C16 162.6(3) yes . . .
C13 Fe1 C17 126.4(3) yes . . .
C13 Fe1 C18 108.6(3) yes . . .
C13 Fe1 C19 121.0(3) yes . . .
C14 Fe1 C15 118.0(3) yes . . .
C14 Fe1 C16 154.9(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.0(3) yes . . .
C14 Fe1 C19 105.1(3) yes . . .
C15 Fe1 C16 41.3(3) yes . . .
C15 Fe1 C17 68.9(3) yes . . .
C15 Fe1 C18 69.2(3) yes . . .
C15 Fe1 C19 41.5(3) yes . . .
C16 Fe1 C17 40.6(3) yes . . .
C16 Fe1 C18 68.8(3) yes . . .
C16 Fe1 C19 68.8(3) yes . . .
C17 Fe1 C18 40.7(3) yes . . .
C17 Fe1 C19 67.9(3) yes . . .
C18 Fe1 C19 40.1(3) yes . . .
F1 P1 F2 90.5(6) yes . . .
F1 P1 F3 90.1(6) yes . . .
F1 P1 F4 179.3(9) yes . . .
F1 P1 F5 90.1(6) yes . . .
F1 P1 F6 90.2(6) yes . . .
F2 P1 F3 89.8(6) yes . . .
F2 P1 F4 89.0(6) yes . . .
F2 P1 F5 178.7(8) yes . . .
F2 P1 F6 90.4(6) yes . . .
F3 P1 F4 89.4(5) yes . . .
F3 P1 F5 89.1(6) yes . . .
F3 P1 F6 179.6(8) yes . . .
F4 P1 F5 90.4(6) yes . . .
F4 P1 F6 90.3(6) yes . . .
F5 P1 F6 90.7(6) yes . . .
C29 O1 C30 111.1(4) yes . . .
C39 O2 C40 110.0(5) yes . . .
C37 O5 C38 115.9(5) yes . . .
C41 O8 C42 113.4(5) yes . . .
C25 O46 C26 115.2(4) yes . . .
C27 O47 C28 110.8(4) yes . . .
C31 O48 C32 115.5(4) yes . . .
C20 O49 C43 115.3(5) yes . . .
C8 N1 C9 109.3(4) yes . . .
C1 C2 C3 121.8(5) yes . . .
C1 C2 C7 120.1(5) yes . . .
C3 C2 C7 118.1(6) yes . . .
C2 C3 C4 121.3(5) yes . . .
C3 C4 C5 120.5(5) yes . . .
C4 C5 C6 119.2(5) yes . . .
C4 C5 C8 120.1(5) yes . . .
C6 C5 C8 120.7(5) yes . . .
C5 C6 C7 120.5(5) yes . . .
C2 C7 C6 120.3(5) yes . . .
N1 C8 C5 111.5(4) yes . . .
N1 C9 C10 111.1(4) yes . . .
Fe1 C10 C9 121.8(4) yes . . .
Fe1 C10 C11 70.2(3) yes . . .
Fe1 C10 C14 70.3(3) yes . . .
C9 C10 C11 127.1(5) yes . . .
C9 C10 C14 123.9(5) yes . . .
C11 C10 C14 108.8(5) yes . . .
Fe1 C11 C10 68.7(3) yes . . .
Fe1 C11 C12 69.6(4) yes . . .
C10 C11 C12 107.9(5) yes . . .
Fe1 C12 C11 69.7(3) yes . . .
Fe1 C12 C13 69.9(4) yes . . .
C11 C12 C13 108.2(5) yes . . .
Fe1 C13 C12 69.3(3) yes . . .
Fe1 C13 C14 69.3(3) yes . . .
C12 C13 C14 108.4(5) yes . . .
Fe1 C14 C10 68.5(3) yes . . .
Fe1 C14 C13 69.5(3) yes . . .
C10 C14 C13 106.6(5) yes . . .
Fe1 C15 C16 69.1(4) yes . . .
Fe1 C15 C19 69.9(4) yes . . .
C16 C15 C19 106.4(5) yes . . .
Fe1 C16 C15 69.6(4) yes . . .
Fe1 C16 C17 70.2(4) yes . . .
C15 C16 C17 108.4(6) yes . . .
Fe1 C17 C16 69.2(4) yes . . .
Fe1 C17 C18 69.7(4) yes . . .
C16 C17 C18 108.6(6) yes . . .
Fe1 C18 C17 69.6(4) yes . . .
Fe1 C18 C19 70.3(4) yes . . .
C17 C18 C19 108.0(6) yes . . .
Fe1 C19 C15 68.6(4) yes . . .
Fe1 C19 C18 69.6(4) yes . . .
C15 C19 C18 108.6(6) yes . . .
O49 C20 C21 123.8(5) yes . . .
O49 C20 C25 116.9(5) yes . . .
C21 C20 C25 119.2(5) yes . . .
C20 C21 C22 119.2(5) yes . . .
C21 C22 C23 121.0(7) yes . . .
C22 C23 C24 119.2(6) yes . . .
C23 C24 C25 119.4(6) yes . . .
O46 C25 C20 113.2(5) yes . . .
O46 C25 C24 124.9(5) yes . . .
C20 C25 C24 121.9(6) yes . . .
O46 C26 C27 106.9(5) yes . . .
O47 C27 C26 108.0(5) yes . . .
O47 C28 C29 107.4(4) yes . . .
O1 C29 C28 108.6(4) yes . . .
O1 C30 C31 111.8(4) yes . . .
O48 C31 C30 105.6(5) yes . . .
O48 C32 C33 124.4(5) yes . . .
O48 C32 C37 115.4(5) yes . . .
C33 C32 C37 120.2(5) yes . . .
C32 C33 C34 119.4(5) yes . . .
C33 C34 C35 119.0(6) yes . . .
C34 C35 C36 122.0(7) yes . . .
C35 C36 C37 119.3(6) yes . . .
O5 C37 C32 114.6(5) yes . . .
O5 C37 C36 125.3(5) yes . . .
C32 C37 C36 120.0(6) yes . . .
O5 C38 C39 106.7(5) yes . . .
O2 C39 C38 105.8(5) yes . . .
O2 C40 C41 111.7(6) yes . . .
O8 C41 C40 112.1(5) yes . . .
O8 C42 C43 111.5(5) yes . . .
O49 C43 C42 107.3(5) yes . . .
C8 N1 H1A 108.437 no . . .
C8 N1 H1B 108.437 no . . .
C9 N1 H1A 110.599 no . . .
C9 N1 H1B 110.598 no . . .
H1A N1 H1B 109.440 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 119.363 no . . .
C4 C3 H3 119.364 no . . .
C3 C4 H4 119.751 no . . .
C5 C4 H4 119.751 no . . .
C5 C6 H6 119.742 no . . .
C7 C6 H6 119.741 no . . .
C2 C7 H7 119.830 no . . .
C6 C7 H7 119.830 no . . .
N1 C8 H8A 108.319 no . . .
N1 C8 H8B 108.319 no . . .
C5 C8 H8A 109.611 no . . .
C5 C8 H8B 109.611 no . . .
H8A C8 H8B 109.479 no . . .
N1 C9 H9A 110.185 no . . .
N1 C9 H9B 110.185 no . . .
C10 C9 H9A 107.938 no . . .
C10 C9 H9B 107.938 no . . .
H9A C9 H9B 109.439 no . . .
Fe1 C11 H11 126.035 no . . .
C10 C11 H11 126.035 no . . .
C12 C11 H11 126.035 no . . .
Fe1 C12 H12 125.876 no . . .
C11 C12 H12 125.877 no . . .
C13 C12 H12 125.876 no . . .
Fe1 C13 H13 125.767 no . . .
C12 C13 H13 125.767 no . . .
C14 C13 H13 125.767 no . . .
Fe1 C14 H14 126.701 no . . .
C10 C14 H14 126.700 no . . .
C13 C14 H14 126.700 no . . .
Fe1 C15 H15 126.803 no . . .
C16 C15 H15 126.803 no . . .
C19 C15 H15 126.802 no . . .
Fe1 C16 H16 125.815 no . . .
C15 C16 H16 125.815 no . . .
C17 C16 H16 125.816 no . . .
Fe1 C17 H17 125.695 no . . .
C16 C17 H17 125.695 no . . .
C18 C17 H17 125.694 no . . .
Fe1 C18 H18 126.007 no . . .
C17 C18 H18 126.007 no . . .
C19 C18 H18 126.007 no . . .
Fe1 C19 H19 125.654 no . . .
C15 C19 H19 125.654 no . . .
C18 C19 H19 125.654 no . . .
C20 C21 H21 120.414 no . . .
C22 C21 H21 120.413 no . . .
C21 C22 H22 119.480 no . . .
C23 C22 H22 119.481 no . . .
C22 C23 H23 120.402 no . . .
C24 C23 H23 120.403 no . . .
C23 C24 H24 120.286 no . . .
C25 C24 H24 120.285 no . . .
O46 C26 H26A 108.341 no . . .
O46 C26 H26B 108.341 no . . .
C27 C26 H26A 111.901 no . . .
C27 C26 H26B 111.901 no . . .
H26A C26 H26B 109.332 no . . .
O47 C27 H27A 107.561 no . . .
O47 C27 H27B 107.560 no . . .
C26 C27 H27A 112.132 no . . .
C26 C27 H27B 112.133 no . . .
H27A C27 H27B 109.228 no . . .
O47 C28 H28A 107.509 no . . .
O47 C28 H28B 107.509 no . . .
C29 C28 H28A 112.511 no . . .
C29 C28 H28B 112.512 no . . .
H28A C28 H28B 109.171 no . . .
O1 C29 H29A 107.216 no . . .
O1 C29 H29B 107.216 no . . .
C28 C29 H29A 112.202 no . . .
C28 C29 H29B 112.202 no . . .
H29A C29 H29B 109.181 no . . .
O1 C30 H30A 106.388 no . . .
O1 C30 H30B 106.387 no . . .
C31 C30 H30A 111.382 no . . .
C31 C30 H30B 111.382 no . . .
H30A C30 H30B 109.201 no . . .
O48 C31 H31A 107.923 no . . .
O48 C31 H31B 107.923 no . . .
C30 C31 H31A 112.984 no . . .
C30 C31 H31B 112.984 no . . .
H31A C31 H31B 109.149 no . . .
C32 C33 H33 120.287 no . . .
C34 C33 H33 120.286 no . . .
C33 C34 H34 120.512 no . . .
C35 C34 H34 120.512 no . . .
C34 C35 H35 118.992 no . . .
C36 C35 H35 118.992 no . . .
C35 C36 H36 120.343 no . . .
C37 C36 H36 120.344 no . . .
O5 C38 H38A 108.715 no . . .
O5 C38 H38B 108.715 no . . .
C39 C38 H38A 111.613 no . . .
C39 C38 H38B 111.613 no . . .
H38A C38 H38B 109.387 no . . .
O2 C39 H39A 108.958 no . . .
O2 C39 H39B 108.957 no . . .
C38 C39 H39A 111.827 no . . .
C38 C39 H39B 111.827 no . . .
H39A C39 H39B 109.387 no . . .
O2 C40 H40A 105.745 no . . .
O2 C40 H40B 105.746 no . . .
C41 C40 H40A 112.147 no . . .
C41 C40 H40B 112.146 no . . .
H40A C40 H40B 109.007 no . . .
O8 C41 H41A 106.457 no . . .
O8 C41 H41B 106.457 no . . .
C40 C41 H41A 111.163 no . . .
C40 C41 H41B 111.163 no . . .
H41A C41 H41B 109.236 no . . .
O8 C42 H42A 106.302 no . . .
O8 C42 H42B 106.302 no . . .
C43 C42 H42A 111.657 no . . .
C43 C42 H42B 111.657 no . . .
H42A C42 H42B 109.153 no . . .
O49 C43 H43A 107.668 no . . .
O49 C43 H43B 107.668 no . . .
C42 C43 H43A 112.399 no . . .
C42 C43 H43B 112.398 no . . .
H43A C43 H43B 109.204 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 . . . 2.961(6) 0.970 2.267 127.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130910fkc260h-1
_database_code_depnum_ccdc_archive 'CCDC 2075191'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 As0.67 F6 Fe N O8 P0.33'
_chemical_formula_moiety         'C43 H54 As0.67 F6 Fe N O8 P0.33'
_chemical_formula_weight         943.16
_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                   10.175(5)
_cell_length_b                   11.163(6)
_cell_length_c                   19.424(8)
_cell_angle_alpha                86.799(13)
_cell_angle_beta                 77.778(13)
_cell_angle_gamma                88.65(2)
_cell_volume                     2152.8(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6216
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980.12
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  0.867

#==============================================================================
# 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            17134
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             9351
_reflns_number_gt                6274
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3508
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9351
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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          0.000
_refine_diff_density_max         3.080
_refine_diff_density_min         -1.960
_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)
;
Fe Fe 0.3463 0.8444
;
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)
;
As As 0.0499 2.0058
;
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
As1 As 0.4427(2) 0.23794(18) 0.24606(11) 0.0294(14) Uani 0.670(5) 2 d . . .
Fe1 Fe 0.81765(7) 0.87045(6) 0.43106(4) 0.0276(3) Uani 1.0 2 d . . .
P1 P 0.4471(10) 0.2374(9) 0.2431(5) 0.025(7) Uani 0.330(5) 2 d . . .
F1 F 0.4403(4) 0.3247(4) 0.31291(18) 0.0455(9) Uani 1.0 2 d . . .
F2 F 0.3723(4) 0.3489(4) 0.2046(2) 0.0510(10) Uani 1.0 2 d . . .
F3 F 0.2908(4) 0.1852(3) 0.28422(18) 0.0411(8) Uani 1.0 2 d . . .
F4 F 0.4458(4) 0.1498(4) 0.17670(19) 0.0471(9) Uani 1.0 2 d . . .
F5 F 0.5152(4) 0.1262(4) 0.2861(2) 0.0510(10) Uani 1.0 2 d . . .
F6 F 0.5973(4) 0.2896(3) 0.20575(18) 0.0436(9) Uani 1.0 2 d . . .
O1 O 0.6897(4) 0.8785(4) 0.13209(19) 0.0315(9) Uani 1.0 2 d . . .
O2 O 0.9168(4) 1.0228(4) 0.14179(19) 0.0300(8) Uani 1.0 2 d . . .
O3 O 1.1440(4) 0.9278(4) 0.17607(19) 0.0316(9) Uani 1.0 2 d . . .
O4 O 1.2691(4) 0.7959(4) 0.28084(19) 0.0319(9) Uani 1.0 2 d . . .
O5 O 1.1861(4) 0.6014(4) 0.3530(2) 0.0377(9) Uani 1.0 2 d . . .
O6 O 0.9573(5) 0.4542(4) 0.3507(3) 0.0483(11) Uani 1.0 2 d . . .
O7 O 0.7264(4) 0.5468(4) 0.3080(3) 0.0398(10) Uani 1.0 2 d . . .
O8 O 0.6039(4) 0.6853(4) 0.20459(19) 0.0292(8) Uani 1.0 2 d . . .
N1 N 0.9079(4) 0.7688(4) 0.2123(2) 0.0244(9) Uani 1.0 2 d . . .
C1 C 0.8293(7) 0.6181(6) -0.0972(4) 0.0414(14) Uani 1.0 2 d . . .
C2 C 0.8700(6) 0.6298(5) -0.0267(3) 0.0301(11) Uani 1.0 2 d . . .
C3 C 0.8297(6) 0.5460(5) 0.0299(3) 0.0319(12) Uani 1.0 2 d . . .
C4 C 0.8664(6) 0.5569(5) 0.0939(3) 0.0308(12) Uani 1.0 2 d . . .
C5 C 0.9450(6) 0.6543(5) 0.1029(3) 0.0283(11) Uani 1.0 2 d . . .
C6 C 0.9844(6) 0.7381(5) 0.0470(3) 0.0320(12) Uani 1.0 2 d . . .
C7 C 0.9455(6) 0.7270(5) -0.0173(3) 0.0342(12) Uani 1.0 2 d . . .
C8 C 0.9832(6) 0.6668(5) 0.1723(3) 0.0324(12) Uani 1.0 2 d . . .
C9 C 0.9321(5) 0.7635(5) 0.2858(3) 0.0258(10) Uani 1.0 2 d . . .
C10 C 0.8773(5) 0.8721(5) 0.3251(3) 0.0253(10) Uani 1.0 2 d . . .
C11 C 0.7384(6) 0.9070(5) 0.3442(3) 0.0279(11) Uani 1.0 2 d . . .
C12 C 0.7314(6) 1.0127(5) 0.3839(3) 0.0321(12) Uani 1.0 2 d . . .
C13 C 0.8670(6) 1.0402(5) 0.3898(3) 0.0348(12) Uani 1.0 2 d . . .
C14 C 0.9553(6) 0.9548(5) 0.3530(3) 0.0295(11) Uani 1.0 2 d . . .
C15 C 0.7189(7) 0.7232(6) 0.4847(4) 0.0403(14) Uani 1.0 2 d . . .
C16 C 0.7009(7) 0.8224(6) 0.5298(4) 0.0406(14) Uani 1.0 2 d . . .
C17 C 0.8308(7) 0.8629(6) 0.5361(4) 0.0403(14) Uani 1.0 2 d . . .
C18 C 0.9309(7) 0.7866(6) 0.4964(4) 0.0461(15) Uani 1.0 2 d . . .
C19 C 0.8604(7) 0.6997(6) 0.4650(4) 0.0405(14) Uani 1.0 2 d . . .
C20 C 0.5706(6) 0.7001(5) 0.1395(3) 0.0315(12) Uani 1.0 2 d . . .
C21 C 0.4927(6) 0.6188(6) 0.1125(3) 0.0368(13) Uani 1.0 2 d . . .
C22 C 0.4654(7) 0.6440(6) 0.0463(4) 0.0427(14) Uani 1.0 2 d . . .
C23 C 0.5124(7) 0.7475(6) 0.0062(4) 0.0414(14) Uani 1.0 2 d . . .
C24 C 0.5877(6) 0.8286(5) 0.0336(3) 0.0364(13) Uani 1.0 2 d . . .
C25 C 0.6169(6) 0.8039(5) 0.0998(3) 0.0327(12) Uani 1.0 2 d . . .
C26 C 0.7152(6) 0.9967(6) 0.0994(3) 0.0367(13) Uani 1.0 2 d . . .
C27 C 0.7819(6) 1.0672(5) 0.1469(3) 0.0356(13) Uani 1.0 2 d . . .
C28 C 0.9843(6) 1.0900(5) 0.1845(3) 0.0320(12) Uani 1.0 2 d . . .
C29 C 1.1299(6) 1.0540(5) 0.1664(3) 0.0331(12) Uani 1.0 2 d . . .
C30 C 1.2824(6) 0.8897(5) 0.1685(3) 0.0298(11) Uani 1.0 2 d . . .
C31 C 1.3309(6) 0.8963(5) 0.2362(3) 0.0286(11) Uani 1.0 2 d . . .
C32 C 1.2966(6) 0.7839(5) 0.3473(3) 0.0290(11) Uani 1.0 2 d . . .
C33 C 1.3649(6) 0.8692(5) 0.3761(3) 0.0344(12) Uani 1.0 2 d . . .
C34 C 1.3898(6) 0.8458(6) 0.4444(4) 0.0383(13) Uani 1.0 2 d . . .
C35 C 1.3465(7) 0.7401(6) 0.4824(4) 0.0442(15) Uani 1.0 2 d . . .
C36 C 1.2793(6) 0.6565(6) 0.4541(3) 0.0368(13) Uani 1.0 2 d . . .
C37 C 1.2529(6) 0.6783(5) 0.3856(3) 0.0324(12) Uani 1.0 2 d . . .
C38 C 1.1635(6) 0.4838(6) 0.3869(4) 0.0391(13) Uani 1.0 2 d . . .
C39 C 1.0940(7) 0.4115(6) 0.3407(4) 0.0425(14) Uani 1.0 2 d . . .
C40 C 0.8813(7) 0.3844(7) 0.3153(4) 0.0483(16) Uani 1.0 2 d . . .
C41 C 0.7393(7) 0.4243(6) 0.3291(4) 0.0432(14) Uani 1.0 2 d . . .
C42 C 0.5887(6) 0.5873(5) 0.3176(3) 0.0318(12) Uani 1.0 2 d . . .
C43 C 0.5406(6) 0.5855(5) 0.2492(3) 0.0339(12) Uani 1.0 2 d . . .
H1A H 0.9392 0.8451 0.1890 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.8122 0.7619 0.2145 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.9085 0.6136 -0.1340 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.7777 0.5466 -0.0953 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.7760 0.6867 -0.1068 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.7771 0.4816 0.0242 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.8391 0.5000 0.1307 0.0127 Uiso 1.0 2 calc R . .
H6 H 1.0373 0.8024 0.0523 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.9704 0.7849 -0.0538 0.0127 Uiso 1.0 2 calc R . .
H8A H 1.0791 0.6814 0.1636 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.9633 0.5921 0.2002 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.8890 0.6926 0.3111 0.0127 Uiso 1.0 2 calc R . .
H9B H 1.0282 0.7579 0.2834 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.6624 0.8664 0.3323 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.6493 1.0563 0.4049 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.8928 1.1061 0.4153 0.0127 Uiso 1.0 2 calc R . .
H14 H 1.0531 0.9515 0.3484 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.6476 0.6787 0.4708 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.6144 0.8591 0.5510 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.8479 0.9308 0.5627 0.0127 Uiso 1.0 2 calc R . .
H18 H 1.0285 0.7920 0.4915 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.9029 0.6362 0.4348 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.4603 0.5494 0.1387 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.4144 0.5904 0.0282 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.4938 0.7625 -0.0384 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.6183 0.8988 0.0077 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.7726 0.9882 0.0531 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.6297 1.0319 0.0939 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.7363 1.0575 0.1960 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.7873 1.1519 0.1327 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.9709 1.1748 0.1738 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.9442 1.0707 0.2337 0.0127 Uiso 1.0 2 calc R . .
H29A H 1.1810 1.0900 0.1966 0.0127 Uiso 1.0 2 calc R . .
H29B H 1.1701 1.0752 0.1175 0.0127 Uiso 1.0 2 calc R . .
H30A H 1.2882 0.8080 0.1534 0.0127 Uiso 1.0 2 calc R . .
H30B H 1.3349 0.9416 0.1316 0.0127 Uiso 1.0 2 calc R . .
H31A H 1.3026 0.9701 0.2595 0.0127 Uiso 1.0 2 calc R . .
H31B H 1.4279 0.8878 0.2290 0.0127 Uiso 1.0 2 calc R . .
H33 H 1.3934 0.9403 0.3506 0.0127 Uiso 1.0 2 calc R . .
H34 H 1.4355 0.9016 0.4640 0.0127 Uiso 1.0 2 calc R . .
H35 H 1.3630 0.7257 0.5274 0.0127 Uiso 1.0 2 calc R . .
H36 H 1.2511 0.5855 0.4798 0.0127 Uiso 1.0 2 calc R . .
H38A H 1.2503 0.4499 0.3912 0.0127 Uiso 1.0 2 calc R . .
H38B H 1.1086 0.4931 0.4337 0.0127 Uiso 1.0 2 calc R . .
H39A H 1.0918 0.3264 0.3539 0.0127 Uiso 1.0 2 calc R . .
H39B H 1.1344 0.4230 0.2909 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.9216 0.3928 0.2653 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.8896 0.3016 0.3319 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.6995 0.4155 0.3791 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.6882 0.3784 0.3031 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.5361 0.5343 0.3539 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.5850 0.6678 0.3344 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.4439 0.5960 0.2563 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.5672 0.5121 0.2251 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
As1 F1 1.658(5) yes . .
As1 F2 1.670(5) yes . .
As1 F3 1.672(4) yes . .
As1 F4 1.707(5) yes . .
As1 F5 1.672(5) yes . .
As1 F6 1.700(4) yes . .
Fe1 C10 2.018(5) yes . .
Fe1 C11 2.036(6) yes . .
Fe1 C12 2.060(6) yes . .
Fe1 C13 2.047(6) yes . .
Fe1 C14 2.037(5) yes . .
Fe1 C15 2.058(6) yes . .
Fe1 C16 2.080(6) yes . .
Fe1 C17 2.069(7) yes . .
Fe1 C18 2.062(8) yes . .
Fe1 C19 2.050(7) yes . .
P1 F1 1.703(11) yes . .
P1 F2 1.668(11) yes . .
P1 F3 1.721(10) yes . .
P1 F4 1.663(11) yes . .
P1 F5 1.676(11) yes . .
P1 F6 1.651(10) yes . .
O1 C25 1.386(8) yes . .
O1 C26 1.436(7) yes . .
O2 C27 1.434(7) yes . .
O2 C28 1.434(8) yes . .
O3 C29 1.419(7) yes . .
O3 C30 1.441(7) yes . .
O4 C31 1.448(6) yes . .
O4 C32 1.377(7) yes . .
O5 C37 1.368(8) yes . .
O5 C38 1.437(7) yes . .
O6 C39 1.437(8) yes . .
O6 C40 1.411(10) yes . .
O7 C41 1.417(8) yes . .
O7 C42 1.439(7) yes . .
O8 C20 1.377(7) yes . .
O8 C43 1.448(7) yes . .
N1 C8 1.514(7) yes . .
N1 C9 1.498(7) yes . .
C1 C2 1.526(9) yes . .
C2 C3 1.400(8) yes . .
C2 C7 1.386(9) yes . .
C3 C4 1.385(9) yes . .
C4 C5 1.405(8) yes . .
C5 C6 1.392(7) yes . .
C5 C8 1.495(9) yes . .
C6 C7 1.399(9) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.432(8) yes . .
C11 C12 1.437(8) yes . .
C12 C13 1.450(9) yes . .
C13 C14 1.411(8) yes . .
C15 C16 1.434(9) yes . .
C15 C19 1.432(9) yes . .
C16 C17 1.439(10) yes . .
C17 C18 1.434(9) yes . .
C18 C19 1.453(10) yes . .
C20 C21 1.411(9) yes . .
C20 C25 1.389(8) yes . .
C21 C22 1.385(10) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.396(10) yes . .
C24 C25 1.392(9) yes . .
C26 C27 1.517(9) yes . .
C28 C29 1.499(8) yes . .
C30 C31 1.505(8) yes . .
C32 C33 1.398(9) yes . .
C32 C37 1.389(8) yes . .
C33 C34 1.413(9) yes . .
C34 C35 1.385(9) yes . .
C35 C36 1.374(10) yes . .
C36 C37 1.417(9) yes . .
C38 C39 1.528(10) yes . .
C40 C41 1.475(10) yes . .
C42 C43 1.513(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 As1 F2 89.9(3) yes . . .
F1 As1 F3 90.7(2) yes . . .
F1 As1 F4 179.5(2) yes . . .
F1 As1 F5 91.0(3) yes . . .
F1 As1 F6 90.5(2) yes . . .
F2 As1 F3 90.5(2) yes . . .
F2 As1 F4 89.8(3) yes . . .
F2 As1 F5 178.9(3) yes . . .
F2 As1 F6 89.5(2) yes . . .
F3 As1 F4 89.6(2) yes . . .
F3 As1 F5 90.2(2) yes . . .
F3 As1 F6 178.7(3) yes . . .
F4 As1 F5 89.4(3) yes . . .
F4 As1 F6 89.1(2) yes . . .
F5 As1 F6 89.8(2) yes . . .
C10 Fe1 C11 41.4(2) yes . . .
C10 Fe1 C12 69.0(2) yes . . .
C10 Fe1 C13 69.1(3) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 119.5(3) yes . . .
C10 Fe1 C16 156.8(3) yes . . .
C10 Fe1 C17 159.2(3) yes . . .
C10 Fe1 C18 121.5(3) yes . . .
C10 Fe1 C19 104.6(3) yes . . .
C11 Fe1 C12 41.1(3) yes . . .
C11 Fe1 C13 69.7(3) yes . . .
C11 Fe1 C14 69.7(3) yes . . .
C11 Fe1 C15 107.1(3) yes . . .
C11 Fe1 C16 123.0(3) yes . . .
C11 Fe1 C17 158.6(3) yes . . .
C11 Fe1 C18 159.6(3) yes . . .
C11 Fe1 C19 123.0(3) yes . . .
C12 Fe1 C13 41.3(3) yes . . .
C12 Fe1 C14 68.8(3) yes . . .
C12 Fe1 C15 126.2(3) yes . . .
C12 Fe1 C16 110.9(3) yes . . .
C12 Fe1 C17 123.2(3) yes . . .
C12 Fe1 C18 156.6(3) yes . . .
C12 Fe1 C19 161.7(3) yes . . .
C13 Fe1 C14 40.4(2) yes . . .
C13 Fe1 C15 164.1(3) yes . . .
C13 Fe1 C16 127.2(3) yes . . .
C13 Fe1 C17 108.0(3) yes . . .
C13 Fe1 C18 119.1(3) yes . . .
C13 Fe1 C19 154.1(3) yes . . .
C14 Fe1 C15 154.5(3) yes . . .
C14 Fe1 C16 161.7(3) yes . . .
C14 Fe1 C17 123.2(3) yes . . .
C14 Fe1 C18 104.4(3) yes . . .
C14 Fe1 C19 118.4(3) yes . . .
C15 Fe1 C16 40.5(3) yes . . .
C15 Fe1 C17 69.0(3) yes . . .
C15 Fe1 C18 69.4(3) yes . . .
C15 Fe1 C19 40.8(3) yes . . .
C16 Fe1 C17 40.6(3) yes . . .
C16 Fe1 C18 68.3(3) yes . . .
C16 Fe1 C19 67.9(3) yes . . .
C17 Fe1 C18 40.6(3) yes . . .
C17 Fe1 C19 68.6(3) yes . . .
C18 Fe1 C19 41.4(3) yes . . .
F1 P1 F2 88.4(5) yes . . .
F1 P1 F3 87.6(5) yes . . .
F1 P1 F4 177.0(7) yes . . .
F1 P1 F5 89.4(5) yes . . .
F1 P1 F6 90.7(6) yes . . .
F2 P1 F3 88.9(5) yes . . .
F2 P1 F4 91.3(6) yes . . .
F2 P1 F5 176.6(6) yes . . .
F2 P1 F6 91.3(5) yes . . .
F3 P1 F4 89.4(5) yes . . .
F3 P1 F5 88.4(5) yes . . .
F3 P1 F6 178.3(7) yes . . .
F4 P1 F5 90.8(5) yes . . .
F4 P1 F6 92.3(5) yes . . .
F5 P1 F6 91.4(5) yes . . .
C25 O1 C26 116.0(5) yes . . .
C27 O2 C28 110.1(4) yes . . .
C29 O3 C30 112.5(4) yes . . .
C31 O4 C32 116.2(5) yes . . .
C37 O5 C38 115.3(5) yes . . .
C39 O6 C40 111.2(5) yes . . .
C41 O7 C42 113.1(5) yes . . .
C20 O8 C43 115.5(5) yes . . .
C8 N1 C9 109.5(4) yes . . .
C1 C2 C3 121.5(5) yes . . .
C1 C2 C7 119.6(5) yes . . .
C3 C2 C7 118.9(6) yes . . .
C2 C3 C4 121.4(6) yes . . .
C3 C4 C5 119.6(5) yes . . .
C4 C5 C6 119.1(6) yes . . .
C4 C5 C8 119.6(5) yes . . .
C6 C5 C8 121.3(5) yes . . .
C5 C6 C7 120.8(6) yes . . .
C2 C7 C6 120.1(5) yes . . .
N1 C8 C5 112.2(5) yes . . .
N1 C9 C10 112.3(4) yes . . .
Fe1 C10 C9 123.3(4) yes . . .
Fe1 C10 C11 70.0(3) yes . . .
Fe1 C10 C14 70.0(3) yes . . .
C9 C10 C11 126.1(5) yes . . .
C9 C10 C14 125.2(5) yes . . .
C11 C10 C14 108.6(5) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.3(4) yes . . .
C10 C11 C12 107.3(5) yes . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.9(4) yes . . .
C11 C12 C13 107.7(5) yes . . .
Fe1 C13 C12 69.8(4) yes . . .
Fe1 C13 C14 69.4(3) yes . . .
C12 C13 C14 108.1(5) yes . . .
Fe1 C14 C10 68.6(3) yes . . .
Fe1 C14 C13 70.2(3) yes . . .
C10 C14 C13 108.3(5) yes . . .
Fe1 C15 C16 70.5(4) yes . . .
Fe1 C15 C19 69.3(4) yes . . .
C16 C15 C19 107.1(6) yes . . .
Fe1 C16 C15 68.9(4) yes . . .
Fe1 C16 C17 69.3(4) yes . . .
C15 C16 C17 108.9(6) yes . . .
Fe1 C17 C16 70.1(4) yes . . .
Fe1 C17 C18 69.4(4) yes . . .
C16 C17 C18 108.0(6) yes . . .
Fe1 C18 C17 69.9(4) yes . . .
Fe1 C18 C19 68.8(4) yes . . .
C17 C18 C19 107.1(6) yes . . .
Fe1 C19 C15 69.9(4) yes . . .
Fe1 C19 C18 69.8(4) yes . . .
C15 C19 C18 108.9(6) yes . . .
O8 C20 C21 124.3(5) yes . . .
O8 C20 C25 116.0(5) yes . . .
C21 C20 C25 119.7(6) yes . . .
C20 C21 C22 118.9(6) yes . . .
C21 C22 C23 121.5(7) yes . . .
C22 C23 C24 119.3(6) yes . . .
C23 C24 C25 119.7(6) yes . . .
O1 C25 C20 114.8(5) yes . . .
O1 C25 C24 124.3(5) yes . . .
C20 C25 C24 120.9(6) yes . . .
O1 C26 C27 107.4(5) yes . . .
O2 C27 C26 108.6(5) yes . . .
O2 C28 C29 106.8(5) yes . . .
O3 C29 C28 110.2(5) yes . . .
O3 C30 C31 112.0(4) yes . . .
O4 C31 C30 105.2(5) yes . . .
O4 C32 C33 124.1(5) yes . . .
O4 C32 C37 115.4(5) yes . . .
C33 C32 C37 120.5(6) yes . . .
C32 C33 C34 119.0(5) yes . . .
C33 C34 C35 120.3(6) yes . . .
C34 C35 C36 120.6(7) yes . . .
C35 C36 C37 120.0(6) yes . . .
O5 C37 C32 115.8(5) yes . . .
O5 C37 C36 124.6(5) yes . . .
C32 C37 C36 119.6(6) yes . . .
O5 C38 C39 106.8(5) yes . . .
O6 C39 C38 107.1(5) yes . . .
O6 C40 C41 110.9(6) yes . . .
O7 C41 C40 111.6(5) yes . . .
O7 C42 C43 110.5(5) yes . . .
O8 C43 C42 106.7(5) yes . . .
C8 N1 H1A 109.909 no . . .
C8 N1 H1B 109.910 no . . .
C9 N1 H1A 108.994 no . . .
C9 N1 H1B 108.994 no . . .
H1A N1 H1B 109.490 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.443 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 119.296 no . . .
C4 C3 H3 119.296 no . . .
C3 C4 H4 120.186 no . . .
C5 C4 H4 120.185 no . . .
C5 C6 H6 119.577 no . . .
C7 C6 H6 119.577 no . . .
C2 C7 H7 119.931 no . . .
C6 C7 H7 119.931 no . . .
N1 C8 H8A 109.353 no . . .
N1 C8 H8B 109.353 no . . .
C5 C8 H8A 108.226 no . . .
C5 C8 H8B 108.226 no . . .
H8A C8 H8B 109.485 no . . .
N1 C9 H9A 108.636 no . . .
N1 C9 H9B 108.635 no . . .
C10 C9 H9A 108.887 no . . .
C10 C9 H9B 108.887 no . . .
H9A C9 H9B 109.499 no . . .
Fe1 C11 H11 126.366 no . . .
C10 C11 H11 126.365 no . . .
C12 C11 H11 126.366 no . . .
Fe1 C12 H12 126.119 no . . .
C11 C12 H12 126.118 no . . .
C13 C12 H12 126.118 no . . .
Fe1 C13 H13 125.952 no . . .
C12 C13 H13 125.952 no . . .
C14 C13 H13 125.951 no . . .
Fe1 C14 H14 125.828 no . . .
C10 C14 H14 125.828 no . . .
C13 C14 H14 125.827 no . . .
Fe1 C15 H15 126.432 no . . .
C16 C15 H15 126.431 no . . .
C19 C15 H15 126.432 no . . .
Fe1 C16 H16 125.526 no . . .
C15 C16 H16 125.526 no . . .
C17 C16 H16 125.526 no . . .
Fe1 C17 H17 125.999 no . . .
C16 C17 H17 125.999 no . . .
C18 C17 H17 125.999 no . . .
Fe1 C18 H18 126.455 no . . .
C17 C18 H18 126.455 no . . .
C19 C18 H18 126.454 no . . .
Fe1 C19 H19 125.564 no . . .
C15 C19 H19 125.563 no . . .
C18 C19 H19 125.564 no . . .
C20 C21 H21 120.538 no . . .
C22 C21 H21 120.539 no . . .
C21 C22 H22 119.228 no . . .
C23 C22 H22 119.228 no . . .
C22 C23 H23 120.331 no . . .
C24 C23 H23 120.331 no . . .
C23 C24 H24 120.166 no . . .
C25 C24 H24 120.166 no . . .
O1 C26 H26A 107.737 no . . .
O1 C26 H26B 107.737 no . . .
C27 C26 H26A 112.242 no . . .
C27 C26 H26B 112.242 no . . .
H26A C26 H26B 109.233 no . . .
O2 C27 H27A 107.340 no . . .
O2 C27 H27B 107.340 no . . .
C26 C27 H27A 112.084 no . . .
C26 C27 H27B 112.083 no . . .
H27A C27 H27B 109.211 no . . .
O2 C28 H28A 108.333 no . . .
O2 C28 H28B 108.333 no . . .
C29 C28 H28A 111.957 no . . .
C29 C28 H28B 111.957 no . . .
H28A C28 H28B 109.324 no . . .
O3 C29 H29A 106.936 no . . .
O3 C29 H29B 106.936 no . . .
C28 C29 H29A 111.663 no . . .
C28 C29 H29B 111.663 no . . .
H29A C29 H29B 109.222 no . . .
O3 C30 H30A 106.902 no . . .
O3 C30 H30B 106.902 no . . .
C31 C30 H30A 110.761 no . . .
C31 C30 H30B 110.761 no . . .
H30A C30 H30B 109.322 no . . .
O4 C31 H31A 108.996 no . . .
O4 C31 H31B 108.996 no . . .
C30 C31 H31A 112.087 no . . .
C30 C31 H31B 112.088 no . . .
H31A C31 H31B 109.368 no . . .
C32 C33 H33 120.511 no . . .
C34 C33 H33 120.511 no . . .
C33 C34 H34 119.837 no . . .
C35 C34 H34 119.837 no . . .
C34 C35 H35 119.701 no . . .
C36 C35 H35 119.701 no . . .
C35 C36 H36 119.993 no . . .
C37 C36 H36 119.993 no . . .
O5 C38 H38A 107.651 no . . .
O5 C38 H38B 107.651 no . . .
C39 C38 H38A 112.634 no . . .
C39 C38 H38B 112.634 no . . .
H38A C38 H38B 109.169 no . . .
O6 C39 H39A 107.561 no . . .
O6 C39 H39B 107.561 no . . .
C38 C39 H39A 112.582 no . . .
C38 C39 H39B 112.583 no . . .
H39A C39 H39B 109.167 no . . .
O6 C40 H40A 107.204 no . . .
O6 C40 H40B 107.204 no . . .
C41 C40 H40A 111.035 no . . .
C41 C40 H40B 111.035 no . . .
H40A C40 H40B 109.320 no . . .
O7 C41 H41A 107.192 no . . .
O7 C41 H41B 107.192 no . . .
C40 C41 H41A 110.691 no . . .
C40 C41 H41B 110.691 no . . .
H41A C41 H41B 109.352 no . . .
O7 C42 H42A 107.067 no . . .
O7 C42 H42B 107.067 no . . .
C43 C42 H42A 111.368 no . . .
C43 C42 H42B 111.368 no . . .
H42A C42 H42B 109.272 no . . .
O8 C43 H43A 108.399 no . . .
O8 C43 H43B 108.399 no . . .
C42 C43 H43A 111.951 no . . .
C42 C43 H43B 111.952 no . . .
H43A C43 H43B 109.331 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O3 . . . 2.961(6) 0.970 2.259 128.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130822fkc256a-1
_database_code_depnum_ccdc_archive 'CCDC 2075189'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.92 Sb0.08'
_chemical_formula_moiety         'C43 H54 F6 Fe N O8 P0.92 Sb0.08'
_chemical_formula_weight         920.97
_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                   10.203(3)
_cell_length_b                   11.091(3)
_cell_length_c                   19.440(5)
_cell_angle_alpha                86.950(6)
_cell_angle_beta                 77.515(5)
_cell_angle_gamma                88.980(6)
_cell_volume                     2144.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6658
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             961.76
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.902

#==============================================================================
# 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            17385
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_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             9416
_reflns_number_gt                6822
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3812
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9416
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.457
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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         3.230
_refine_diff_density_min         -1.510
_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)
;
Fe Fe 0.3463 0.8444
;
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)
;
Sb Sb -0.5866 1.5461
;
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
Sb1 Sb 0.5548(9) 1.2625(8) 0.7580(5) 0.023(5) Uani 0.084(3) 2 d . . .
Fe1 Fe 0.18419(7) 0.63085(6) 0.56853(3) 0.0258(3) Uani 1.0 2 d . . .
P1 P 0.5580(4) 1.2630(3) 0.7534(2) 0.029(2) Uani 0.916(3) 2 d . . .
F1 F 0.4883(4) 1.3706(4) 0.7155(2) 0.0507(10) Uani 1.0 2 d . . .
F2 F 0.5546(4) 1.3505(4) 0.82103(18) 0.0472(9) Uani 1.0 2 d . . .
F3 F 0.7025(4) 1.3142(3) 0.71724(17) 0.0405(8) Uani 1.0 2 d . . .
F4 F 0.6244(4) 1.1564(4) 0.7947(2) 0.0514(10) Uani 1.0 2 d . . .
F5 F 0.5578(4) 1.1774(3) 0.69111(17) 0.0427(9) Uani 1.0 2 d . . .
F6 F 0.4092(4) 1.2134(3) 0.79444(18) 0.0427(8) Uani 1.0 2 d . . .
O1 O 0.3958(4) 0.8149(3) 0.79588(18) 0.0266(8) Uani 1.0 2 d . . .
O2 O 0.2770(4) 0.9547(4) 0.6919(2) 0.0380(9) Uani 1.0 2 d . . .
O3 O 0.0444(5) 1.0492(4) 0.6516(3) 0.0513(11) Uani 1.0 2 d . . .
O4 O -0.1843(4) 0.9020(4) 0.6491(2) 0.0386(9) Uani 1.0 2 d . . .
O5 O -0.2678(4) 0.7057(3) 0.72020(18) 0.0286(8) Uani 1.0 2 d . . .
O6 O -0.1454(4) 0.5730(3) 0.82505(18) 0.0272(8) Uani 1.0 2 d . . .
O7 O 0.0835(4) 0.4748(3) 0.85709(18) 0.0263(8) Uani 1.0 2 d . . .
O8 O 0.3091(4) 0.6181(3) 0.86727(18) 0.0286(8) Uani 1.0 2 d . . .
N1 N 0.0927(4) 0.7315(4) 0.7883(2) 0.0212(8) Uani 1.0 2 d . . .
C1 C 0.1734(6) 0.8857(6) 1.0962(3) 0.0381(13) Uani 1.0 2 d . . .
C2 C 0.1323(5) 0.8726(5) 1.0269(3) 0.0285(11) Uani 1.0 2 d . . .
C3 C 0.0556(6) 0.7726(5) 1.0179(3) 0.0316(11) Uani 1.0 2 d . . .
C4 C 0.0182(5) 0.7606(5) 0.9535(3) 0.0285(11) Uani 1.0 2 d . . .
C5 C 0.0573(5) 0.8454(5) 0.8977(3) 0.0239(10) Uani 1.0 2 d . . .
C6 C 0.1341(5) 0.9446(5) 0.9067(3) 0.0280(11) Uani 1.0 2 d . . .
C7 C 0.1725(6) 0.9567(5) 0.9704(3) 0.0291(11) Uani 1.0 2 d . . .
C8 C 0.0175(5) 0.8328(5) 0.8284(3) 0.0259(10) Uani 1.0 2 d . . .
C9 C 0.0692(5) 0.7374(4) 0.7139(3) 0.0227(10) Uani 1.0 2 d . . .
C10 C 0.1244(5) 0.6283(4) 0.6753(3) 0.0205(10) Uani 1.0 2 d . . .
C11 C 0.2625(5) 0.5917(5) 0.6561(3) 0.0275(11) Uani 1.0 2 d . . .
C12 C 0.2700(6) 0.4875(5) 0.6153(3) 0.0301(11) Uani 1.0 2 d . . .
C13 C 0.1372(6) 0.4576(5) 0.6093(3) 0.0348(12) Uani 1.0 2 d . . .
C14 C 0.0457(5) 0.5451(5) 0.6472(3) 0.0288(11) Uani 1.0 2 d . . .
C15 C 0.1437(6) 0.8035(6) 0.5371(3) 0.0373(13) Uani 1.0 2 d . . .
C16 C 0.2832(6) 0.7779(6) 0.5153(3) 0.0397(13) Uani 1.0 2 d . . .
C17 C 0.3021(6) 0.6787(6) 0.4714(3) 0.0379(13) Uani 1.0 2 d . . .
C18 C 0.1699(6) 0.6409(6) 0.4648(3) 0.0397(13) Uani 1.0 2 d . . .
C19 C 0.0732(7) 0.7184(6) 0.5033(4) 0.0428(14) Uani 1.0 2 d . . .
C20 C 0.3817(6) 0.6935(5) 0.9012(3) 0.0303(11) Uani 1.0 2 d . . .
C21 C 0.4091(6) 0.6679(5) 0.9659(3) 0.0341(12) Uani 1.0 2 d . . .
C22 C 0.4860(7) 0.7508(6) 0.9937(4) 0.0430(14) Uani 1.0 2 d . . .
C23 C 0.5315(7) 0.8536(6) 0.9549(4) 0.0440(14) Uani 1.0 2 d . . .
C24 C 0.5058(6) 0.8803(5) 0.8881(3) 0.0346(12) Uani 1.0 2 d . . .
C25 C 0.4291(5) 0.7994(5) 0.8609(3) 0.0280(11) Uani 1.0 2 d . . .
C26 C 0.4601(5) 0.9154(5) 0.7522(3) 0.0290(11) Uani 1.0 2 d . . .
C27 C 0.4133(6) 0.9155(5) 0.6830(3) 0.0334(12) Uani 1.0 2 d . . .
C28 C 0.2622(7) 1.0781(6) 0.6731(4) 0.0414(14) Uani 1.0 2 d . . .
C29 C 0.1200(7) 1.1172(7) 0.6863(4) 0.0502(16) Uani 1.0 2 d . . .
C30 C -0.0933(7) 1.0901(6) 0.6630(4) 0.0507(15) Uani 1.0 2 d . . .
C31 C -0.1595(6) 1.0221(6) 0.6164(3) 0.0412(13) Uani 1.0 2 d . . .
C32 C -0.2486(6) 0.8259(5) 0.6150(3) 0.0332(12) Uani 1.0 2 d . . .
C33 C -0.2764(6) 0.8463(6) 0.5474(3) 0.0379(13) Uani 1.0 2 d . . .
C34 C -0.3431(7) 0.7636(6) 0.5193(4) 0.0453(14) Uani 1.0 2 d . . .
C35 C -0.3859(6) 0.6569(6) 0.5564(3) 0.0407(13) Uani 1.0 2 d . . .
C36 C -0.3616(6) 0.6335(5) 0.6239(3) 0.0332(12) Uani 1.0 2 d . . .
C37 C -0.2950(5) 0.7164(5) 0.6533(3) 0.0284(11) Uani 1.0 2 d . . .
C38 C -0.3314(5) 0.6044(5) 0.7637(3) 0.0255(10) Uani 1.0 2 d . . .
C39 C -0.2829(6) 0.6097(5) 0.8330(3) 0.0306(11) Uani 1.0 2 d . . .
C40 C -0.1316(6) 0.4442(5) 0.8337(3) 0.0305(11) Uani 1.0 2 d . . .
C41 C 0.0143(5) 0.4096(5) 0.8145(3) 0.0247(10) Uani 1.0 2 d . . .
C42 C 0.2156(6) 0.4309(5) 0.8525(3) 0.0324(11) Uani 1.0 2 d . . .
C43 C 0.2815(6) 0.5009(5) 0.9011(3) 0.0323(12) Uani 1.0 2 d . . .
H1A H 0.1877 0.7393 0.7870 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.0608 0.6550 0.8121 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.1399 0.9609 1.1155 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.1370 0.8203 1.1287 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2696 0.8841 1.0887 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.0298 0.7149 1.0547 0.0127 Uiso 1.0 2 calc R . .
H4 H -0.0334 0.6951 0.9478 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.1594 1.0025 0.8700 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.2256 1.0215 0.9754 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.0369 0.9077 0.8001 0.0127 Uiso 1.0 2 calc R . .
H8B H -0.0779 0.8167 0.8372 0.0127 Uiso 1.0 2 calc R . .
H9A H -0.0264 0.7421 0.7154 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.1130 0.8082 0.6880 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3387 0.6322 0.6681 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3525 0.4448 0.5940 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1126 0.3907 0.5837 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0520 0.5477 0.6523 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.1028 0.8676 0.5677 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3550 0.8209 0.5298 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.3882 0.6420 0.4497 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.1512 0.5733 0.4379 0.0127 Uiso 1.0 2 calc R . .
H19 H -0.0242 0.7136 0.5082 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.3779 0.5971 0.9915 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.5051 0.7352 1.0380 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5813 0.9077 0.9736 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.5390 0.9504 0.8623 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.4339 0.9884 0.7772 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.5564 0.9040 0.7458 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.4171 0.8354 0.6648 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.4653 0.9703 0.6472 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.3118 1.1230 0.7004 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.3040 1.0891 0.6234 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.1108 1.2004 0.6697 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.0775 1.1084 0.7360 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.1358 1.0743 0.7123 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.0948 1.1762 0.6515 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.1021 1.0163 0.5698 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.2443 1.0593 0.6120 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.2484 0.9177 0.5216 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.3602 0.7791 0.4746 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4310 0.6006 0.5364 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.3907 0.5616 0.6489 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.4278 0.6142 0.7699 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.3036 0.5313 0.7392 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.3333 0.5559 0.8699 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.2876 0.6909 0.8497 0.0127 Uiso 1.0 2 calc R . .
H40A H -0.1707 0.4209 0.8825 0.0127 Uiso 1.0 2 calc R . .
H40B H -0.1823 0.4078 0.8034 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.0538 0.4311 0.7654 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.0284 0.3242 0.8239 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.2080 0.3453 0.8658 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.2610 0.4411 0.8033 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.3659 0.4653 0.9074 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.2233 0.5110 0.9470 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
Sb1 F1 1.640(10) yes . .
Sb1 F2 1.607(10) yes . .
Sb1 F3 1.641(9) yes . .
Sb1 F4 1.580(10) yes . .
Sb1 F5 1.641(10) yes . .
Sb1 F6 1.593(9) yes . .
Fe1 C10 2.032(5) yes . .
Fe1 C11 2.056(6) yes . .
Fe1 C12 2.065(6) yes . .
Fe1 C13 2.063(6) yes . .
Fe1 C14 2.049(5) yes . .
Fe1 C15 2.041(6) yes . .
Fe1 C16 2.044(6) yes . .
Fe1 C17 2.057(6) yes . .
Fe1 C18 2.051(7) yes . .
Fe1 C19 2.070(7) yes . .
P1 F1 1.605(6) yes . .
P1 F2 1.669(6) yes . .
P1 F3 1.590(5) yes . .
P1 F4 1.614(6) yes . .
P1 F5 1.578(6) yes . .
P1 F6 1.644(5) yes . .
O1 C25 1.380(7) yes . .
O1 C26 1.441(6) yes . .
O2 C27 1.427(7) yes . .
O2 C28 1.412(8) yes . .
O3 C29 1.386(10) yes . .
O3 C30 1.442(9) yes . .
O4 C31 1.447(7) yes . .
O4 C32 1.360(8) yes . .
O5 C37 1.387(7) yes . .
O5 C38 1.444(6) yes . .
O6 C39 1.432(7) yes . .
O6 C40 1.437(6) yes . .
O7 C41 1.429(7) yes . .
O7 C42 1.411(7) yes . .
O8 C20 1.405(7) yes . .
O8 C43 1.430(6) yes . .
N1 C8 1.504(6) yes . .
N1 C9 1.515(7) yes . .
C1 C2 1.511(9) yes . .
C2 C3 1.408(8) yes . .
C2 C7 1.398(7) yes . .
C3 C4 1.400(8) yes . .
C4 C5 1.391(7) yes . .
C5 C6 1.403(8) yes . .
C5 C8 1.504(8) yes . .
C6 C7 1.389(8) yes . .
C9 C10 1.494(7) yes . .
C10 C11 1.434(7) yes . .
C10 C14 1.437(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.432(8) yes . .
C13 C14 1.451(7) yes . .
C15 C16 1.422(9) yes . .
C15 C19 1.461(10) yes . .
C16 C17 1.414(9) yes . .
C17 C18 1.454(9) yes . .
C18 C19 1.411(9) yes . .
C20 C21 1.360(8) yes . .
C20 C25 1.409(7) yes . .
C21 C22 1.420(9) yes . .
C22 C23 1.363(9) yes . .
C23 C24 1.395(9) yes . .
C24 C25 1.397(8) yes . .
C26 C27 1.523(8) yes . .
C28 C29 1.479(10) yes . .
C30 C31 1.484(10) yes . .
C32 C33 1.408(9) yes . .
C32 C37 1.423(7) yes . .
C33 C34 1.356(10) yes . .
C34 C35 1.379(9) yes . .
C35 C36 1.398(9) yes . .
C36 C37 1.371(8) yes . .
C38 C39 1.537(8) yes . .
C40 C41 1.502(7) yes . .
C42 C43 1.523(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 Sb1 F2 89.9(5) yes . . .
F1 Sb1 F3 87.5(5) yes . . .
F1 Sb1 F4 176.7(6) yes . . .
F1 Sb1 F5 88.4(5) yes . . .
F1 Sb1 F6 90.5(5) yes . . .
F2 Sb1 F3 89.8(5) yes . . .
F2 Sb1 F4 92.6(6) yes . . .
F2 Sb1 F5 177.5(6) yes . . .
F2 Sb1 F6 91.7(5) yes . . .
F3 Sb1 F4 90.3(5) yes . . .
F3 Sb1 F5 88.3(4) yes . . .
F3 Sb1 F6 177.5(7) yes . . .
F4 Sb1 F5 89.1(5) yes . . .
F4 Sb1 F6 91.6(5) yes . . .
F5 Sb1 F6 90.1(5) yes . . .
C10 Fe1 C11 41.07(19) yes . . .
C10 Fe1 C12 68.86(19) yes . . .
C10 Fe1 C13 69.3(2) yes . . .
C10 Fe1 C14 41.2(2) yes . . .
C10 Fe1 C15 103.7(2) yes . . .
C10 Fe1 C16 119.7(3) yes . . .
C10 Fe1 C17 156.2(3) yes . . .
C10 Fe1 C18 158.9(3) yes . . .
C10 Fe1 C19 121.7(2) yes . . .
C11 Fe1 C12 40.6(2) yes . . .
C11 Fe1 C13 68.6(3) yes . . .
C11 Fe1 C14 69.0(2) yes . . .
C11 Fe1 C15 122.3(3) yes . . .
C11 Fe1 C16 107.8(3) yes . . .
C11 Fe1 C17 122.6(3) yes . . .
C11 Fe1 C18 159.3(2) yes . . .
C11 Fe1 C19 159.4(3) yes . . .
C12 Fe1 C13 40.6(3) yes . . .
C12 Fe1 C14 68.8(2) yes . . .
C12 Fe1 C15 160.5(3) yes . . .
C12 Fe1 C16 126.1(3) yes . . .
C12 Fe1 C17 110.3(3) yes . . .
C12 Fe1 C18 124.0(3) yes . . .
C12 Fe1 C19 157.6(3) yes . . .
C13 Fe1 C14 41.3(2) yes . . .
C13 Fe1 C15 155.5(3) yes . . .
C13 Fe1 C16 163.0(3) yes . . .
C13 Fe1 C17 126.5(3) yes . . .
C13 Fe1 C18 108.5(3) yes . . .
C13 Fe1 C19 120.8(3) yes . . .
C14 Fe1 C15 118.2(2) yes . . .
C14 Fe1 C16 154.6(3) yes . . .
C14 Fe1 C17 162.3(3) yes . . .
C14 Fe1 C18 123.3(3) yes . . .
C14 Fe1 C19 105.2(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 68.9(3) yes . . .
C15 Fe1 C18 69.1(3) yes . . .
C15 Fe1 C19 41.6(3) yes . . .
C16 Fe1 C17 40.3(3) yes . . .
C16 Fe1 C18 68.6(3) yes . . .
C16 Fe1 C19 68.5(3) yes . . .
C17 Fe1 C18 41.5(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 40.1(3) yes . . .
F1 P1 F2 89.0(3) yes . . .
F1 P1 F3 90.5(3) yes . . .
F1 P1 F4 177.6(3) yes . . .
F1 P1 F5 91.8(3) yes . . .
F1 P1 F6 90.0(3) yes . . .
F2 P1 F3 89.4(3) yes . . .
F2 P1 F4 89.1(3) yes . . .
F2 P1 F5 178.1(3) yes . . .
F2 P1 F6 87.7(3) yes . . .
F3 P1 F4 90.9(3) yes . . .
F3 P1 F5 92.4(3) yes . . .
F3 P1 F6 177.1(4) yes . . .
F4 P1 F5 90.1(3) yes . . .
F4 P1 F6 88.5(3) yes . . .
F5 P1 F6 90.5(3) yes . . .
C25 O1 C26 114.9(4) yes . . .
C27 O2 C28 113.9(5) yes . . .
C29 O3 C30 112.0(5) yes . . .
C31 O4 C32 115.6(5) yes . . .
C37 O5 C38 114.6(4) yes . . .
C39 O6 C40 112.0(4) yes . . .
C41 O7 C42 111.5(4) yes . . .
C20 O8 C43 114.5(4) yes . . .
C8 N1 C9 109.5(4) yes . . .
C1 C2 C3 119.9(5) yes . . .
C1 C2 C7 121.0(5) yes . . .
C3 C2 C7 119.1(5) yes . . .
C2 C3 C4 119.6(5) yes . . .
C3 C4 C5 120.9(5) yes . . .
C4 C5 C6 119.4(5) yes . . .
C4 C5 C8 121.1(5) yes . . .
C6 C5 C8 119.6(4) yes . . .
C5 C6 C7 120.1(5) yes . . .
C2 C7 C6 120.9(5) yes . . .
N1 C8 C5 111.6(4) yes . . .
N1 C9 C10 111.5(4) yes . . .
Fe1 C10 C9 122.5(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 70.0(3) yes . . .
C9 C10 C11 127.2(5) yes . . .
C9 C10 C14 124.5(5) yes . . .
C11 C10 C14 108.2(4) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.1(4) yes . . .
C10 C11 C12 108.1(5) yes . . .
Fe1 C12 C11 69.4(3) yes . . .
Fe1 C12 C13 69.6(3) yes . . .
C11 C12 C13 108.6(5) yes . . .
Fe1 C13 C12 69.8(3) yes . . .
Fe1 C13 C14 68.8(3) yes . . .
C12 C13 C14 107.6(5) yes . . .
Fe1 C14 C10 68.8(3) yes . . .
Fe1 C14 C13 69.9(3) yes . . .
C10 C14 C13 107.6(5) yes . . .
Fe1 C15 C16 69.7(4) yes . . .
Fe1 C15 C19 70.3(4) yes . . .
C16 C15 C19 106.9(5) yes . . .
Fe1 C16 C15 69.5(4) yes . . .
Fe1 C16 C17 70.3(4) yes . . .
C15 C16 C17 109.7(6) yes . . .
Fe1 C17 C16 69.3(3) yes . . .
Fe1 C17 C18 69.1(3) yes . . .
C16 C17 C18 107.2(5) yes . . .
Fe1 C18 C17 69.5(4) yes . . .
Fe1 C18 C19 70.7(4) yes . . .
C17 C18 C19 108.4(6) yes . . .
Fe1 C19 C15 68.1(4) yes . . .
Fe1 C19 C18 69.2(4) yes . . .
C15 C19 C18 107.8(6) yes . . .
O8 C20 C21 124.6(5) yes . . .
O8 C20 C25 113.7(5) yes . . .
C21 C20 C25 121.6(6) yes . . .
C20 C21 C22 119.1(5) yes . . .
C21 C22 C23 119.4(6) yes . . .
C22 C23 C24 122.3(7) yes . . .
C23 C24 C25 118.5(5) yes . . .
O1 C25 C20 116.3(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 119.2(5) yes . . .
O1 C26 C27 106.9(5) yes . . .
O2 C27 C26 111.1(4) yes . . .
O2 C28 C29 112.5(5) yes . . .
O3 C29 C28 112.2(6) yes . . .
O3 C30 C31 107.2(5) yes . . .
O4 C31 C30 106.6(5) yes . . .
O4 C32 C33 126.8(5) yes . . .
O4 C32 C37 115.6(5) yes . . .
C33 C32 C37 117.7(6) yes . . .
C32 C33 C34 121.2(6) yes . . .
C33 C34 C35 120.8(7) yes . . .
C34 C35 C36 119.9(6) yes . . .
C35 C36 C37 120.1(5) yes . . .
O5 C37 C32 113.9(5) yes . . .
O5 C37 C36 125.8(5) yes . . .
C32 C37 C36 120.4(5) yes . . .
O5 C38 C39 104.8(4) yes . . .
O6 C39 C38 111.9(4) yes . . .
O6 C40 C41 109.5(4) yes . . .
O7 C41 C40 107.8(4) yes . . .
O7 C42 C43 108.7(4) yes . . .
O8 C43 C42 105.9(5) yes . . .
C8 N1 H1A 109.138 no . . .
C8 N1 H1B 109.138 no . . .
C9 N1 H1A 109.796 no . . .
C9 N1 H1B 109.796 no . . .
H1A N1 H1B 109.495 no . . .
C2 C1 H1C 109.501 no . . .
C2 C1 H1D 109.499 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 120.188 no . . .
C4 C3 H3 120.189 no . . .
C3 C4 H4 119.556 no . . .
C5 C4 H4 119.556 no . . .
C5 C6 H6 119.955 no . . .
C7 C6 H6 119.955 no . . .
C2 C7 H7 119.564 no . . .
C6 C7 H7 119.563 no . . .
N1 C8 H8A 108.925 no . . .
N1 C8 H8B 108.926 no . . .
C5 C8 H8A 108.931 no . . .
C5 C8 H8B 108.930 no . . .
H8A C8 H8B 109.500 no . . .
N1 C9 H9A 109.581 no . . .
N1 C9 H9B 109.581 no . . .
C10 C9 H9A 108.351 no . . .
C10 C9 H9B 108.350 no . . .
H9A C9 H9B 109.482 no . . .
Fe1 C11 H11 125.957 no . . .
C10 C11 H11 125.958 no . . .
C12 C11 H11 125.957 no . . .
Fe1 C12 H12 125.688 no . . .
C11 C12 H12 125.689 no . . .
C13 C12 H12 125.688 no . . .
Fe1 C13 H13 126.221 no . . .
C12 C13 H13 126.222 no . . .
C14 C13 H13 126.222 no . . .
Fe1 C14 H14 126.204 no . . .
C10 C14 H14 126.204 no . . .
C13 C14 H14 126.204 no . . .
Fe1 C15 H15 126.535 no . . .
C16 C15 H15 126.535 no . . .
C19 C15 H15 126.535 no . . .
Fe1 C16 H16 125.161 no . . .
C15 C16 H16 125.161 no . . .
C17 C16 H16 125.162 no . . .
Fe1 C17 H17 126.415 no . . .
C16 C17 H17 126.415 no . . .
C18 C17 H17 126.414 no . . .
Fe1 C18 H18 125.815 no . . .
C17 C18 H18 125.815 no . . .
C19 C18 H18 125.815 no . . .
Fe1 C19 H19 126.049 no . . .
C15 C19 H19 126.049 no . . .
C18 C19 H19 126.048 no . . .
C20 C21 H21 120.470 no . . .
C22 C21 H21 120.470 no . . .
C21 C22 H22 120.316 no . . .
C23 C22 H22 120.316 no . . .
C22 C23 H23 118.869 no . . .
C24 C23 H23 118.869 no . . .
C23 C24 H24 120.769 no . . .
C25 C24 H24 120.768 no . . .
O1 C26 H26A 107.865 no . . .
O1 C26 H26B 107.864 no . . .
C27 C26 H26A 112.384 no . . .
C27 C26 H26B 112.385 no . . .
H26A C26 H26B 109.228 no . . .
O2 C27 H27A 106.232 no . . .
O2 C27 H27B 106.232 no . . .
C26 C27 H27A 111.931 no . . .
C26 C27 H27B 111.930 no . . .
H27A C27 H27B 109.104 no . . .
O2 C28 H28A 106.649 no . . .
O2 C28 H28B 106.649 no . . .
C29 C28 H28A 110.769 no . . .
C29 C28 H28B 110.769 no . . .
H28A C28 H28B 109.299 no . . .
O3 C29 H29A 105.934 no . . .
O3 C29 H29B 105.933 no . . .
C28 C29 H29A 111.680 no . . .
C28 C29 H29B 111.680 no . . .
H29A C29 H29B 109.107 no . . .
O3 C30 H30A 108.875 no . . .
O3 C30 H30B 108.875 no . . .
C31 C30 H30A 111.201 no . . .
C31 C30 H30B 111.201 no . . .
H30A C30 H30B 109.429 no . . .
O4 C31 H31A 109.170 no . . .
O4 C31 H31B 109.170 no . . .
C30 C31 H31A 111.208 no . . .
C30 C31 H31B 111.209 no . . .
H31A C31 H31B 109.445 no . . .
C32 C33 H33 119.401 no . . .
C34 C33 H33 119.402 no . . .
C33 C34 H34 119.615 no . . .
C35 C34 H34 119.615 no . . .
C34 C35 H35 120.029 no . . .
C36 C35 H35 120.029 no . . .
C35 C36 H36 119.966 no . . .
C37 C36 H36 119.966 no . . .
O5 C38 H38A 108.203 no . . .
O5 C38 H38B 108.203 no . . .
C39 C38 H38A 113.095 no . . .
C39 C38 H38B 113.094 no . . .
H38A C38 H38B 109.166 no . . .
O6 C39 H39A 105.744 no . . .
O6 C39 H39B 105.744 no . . .
C38 C39 H39A 111.998 no . . .
C38 C39 H39B 111.998 no . . .
H39A C39 H39B 109.032 no . . .
O6 C40 H40A 107.580 no . . .
O6 C40 H40B 107.579 no . . .
C41 C40 H40A 111.339 no . . .
C41 C40 H40B 111.339 no . . .
H40A C40 H40B 109.323 no . . .
O7 C41 H41A 107.825 no . . .
O7 C41 H41B 107.824 no . . .
C40 C41 H41A 111.960 no . . .
C40 C41 H41B 111.959 no . . .
H41A C41 H41B 109.277 no . . .
O7 C42 H42A 106.497 no . . .
O7 C42 H42B 106.497 no . . .
C43 C42 H42A 112.864 no . . .
C43 C42 H42B 112.864 no . . .
H42A C42 H42B 108.981 no . . .
O8 C43 H43A 107.842 no . . .
O8 C43 H43B 107.843 no . . .
C42 C43 H43A 112.890 no . . .
C42 C43 H43B 112.890 no . . .
H43A C43 H43B 109.153 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O6 . . . 2.961(5) 0.970 2.265 127.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_131205fkc259c-1
_database_code_depnum_ccdc_archive 'CCDC 2075192'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.35 Sb0.65'
_chemical_formula_moiety         'C43 H54 F6 Fe N O8 P0.35 Sb0.65'
_chemical_formula_weight         972.72
_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                   10.163(3)
_cell_length_b                   11.824(4)
_cell_length_c                   17.902(5)
_cell_angle_alpha                85.765(7)
_cell_angle_beta                 86.936(6)
_cell_angle_gamma                87.915(7)
_cell_volume                     2141.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7283
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1002.80
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.845

#==============================================================================
# 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            17426
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_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             9392
_reflns_number_gt                8017
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2659
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9392
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1461P)²+12.4904P] 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         3.220
_refine_diff_density_min         -2.700
_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)
;
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)
;
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)
;
Sb Sb -0.5866 1.5461
;
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
Sb1 Sb 0.58178(10) -0.23007(9) 0.76207(6) 0.0268(5) Uani 0.650(4) 2 d . . .
Fe1 Fe 0.16376(8) 0.13046(7) 0.57665(4) 0.0267(3) Uani 1.0 2 d . . .
P1 P 0.5773(6) -0.2256(5) 0.7712(4) 0.0123(18) Uani 0.350(4) 2 d . . .
F1 F 0.5902(5) -0.1445(4) 0.8432(3) 0.0560(12) Uani 1.0 2 d . . .
F2 F 0.6509(5) -0.3494(4) 0.8158(3) 0.0569(12) Uani 1.0 2 d . . .
F3 F 0.4198(5) -0.2729(5) 0.7966(3) 0.0587(12) Uani 1.0 2 d . . .
F4 F 0.5721(5) -0.3136(4) 0.6850(3) 0.0560(12) Uani 1.0 2 d . . .
F5 F 0.5129(6) -0.1091(5) 0.7113(3) 0.0633(13) Uani 1.0 2 d . . .
F6 F 0.7420(4) -0.1856(4) 0.7317(3) 0.0480(10) Uani 1.0 2 d . . .
O1 O 0.3497(5) 0.1498(4) 0.8608(3) 0.0407(11) Uani 1.0 2 d . . .
O2 O 0.1265(8) 0.0090(7) 0.8749(4) 0.0727(18) Uani 1.0 2 d . . .
O3 O -0.1266(5) 0.0960(4) 0.8537(3) 0.0401(11) Uani 1.0 2 d . . .
O4 O -0.2551(4) 0.2001(4) 0.7213(3) 0.0301(9) Uani 1.0 2 d . . .
O5 O -0.2011(4) 0.3894(4) 0.6474(3) 0.0280(9) Uani 1.0 2 d . . .
O6 O 0.0092(4) 0.5327(4) 0.6837(3) 0.0274(8) Uani 1.0 2 d . . .
O7 O 0.2762(4) 0.4549(4) 0.6517(3) 0.0286(9) Uani 1.0 2 d . . .
O8 O 0.4161(4) 0.3349(4) 0.7792(3) 0.0312(9) Uani 1.0 2 d . . .
N1 N 0.0850(5) 0.2410(4) 0.8052(3) 0.0275(10) Uani 1.0 2 d . . .
C1 C -0.0088(13) 0.3302(11) 1.1621(8) 0.084(4) Uani 1.0 2 d . . .
C2 C 0.0101(8) 0.3363(7) 1.0760(5) 0.0489(17) Uani 1.0 2 d . . .
C3 C 0.1324(10) 0.3455(8) 1.0405(6) 0.059(2) Uani 1.0 2 d . . .
C4 C 0.1468(9) 0.3537(8) 0.9628(5) 0.0525(18) Uani 1.0 2 d . . .
C5 C 0.0378(7) 0.3478(6) 0.9192(4) 0.0329(13) Uani 1.0 2 d . . .
C6 C -0.0858(7) 0.3363(6) 0.9557(4) 0.0363(14) Uani 1.0 2 d . . .
C7 C -0.0998(8) 0.3318(7) 1.0328(4) 0.0429(15) Uani 1.0 2 d . . .
C8 C 0.0531(7) 0.3555(6) 0.8356(4) 0.0409(15) Uani 1.0 2 d . . .
C9 C 0.0848(6) 0.2502(5) 0.7204(4) 0.0282(11) Uani 1.0 2 d . . .
C10 C 0.1364(6) 0.1428(5) 0.6886(3) 0.0242(10) Uani 1.0 2 d . . .
C11 C 0.2725(6) 0.1164(5) 0.6702(3) 0.0273(11) Uani 1.0 2 d . . .
C12 C 0.2788(7) 0.0115(6) 0.6353(4) 0.0330(13) Uani 1.0 2 d . . .
C13 C 0.1481(7) -0.0271(6) 0.6324(4) 0.0354(13) Uani 1.0 2 d . . .
C14 C 0.0593(6) 0.0533(5) 0.6659(4) 0.0305(12) Uani 1.0 2 d . . .
C15 C 0.0965(7) 0.2822(6) 0.5299(4) 0.0389(14) Uani 1.0 2 d . . .
C16 C 0.0270(7) 0.1925(6) 0.5035(4) 0.0363(13) Uani 1.0 2 d . . .
C17 C 0.1201(7) 0.1195(6) 0.4670(4) 0.0369(14) Uani 1.0 2 d . . .
C18 C 0.2476(7) 0.1642(6) 0.4706(4) 0.0370(14) Uani 1.0 2 d . . .
C19 C 0.2349(7) 0.2649(6) 0.5102(4) 0.0384(14) Uani 1.0 2 d . . .
C20 C 0.4601(6) 0.3236(5) 0.8506(4) 0.0319(12) Uani 1.0 2 d . . .
C21 C 0.5327(7) 0.4045(6) 0.8820(4) 0.0396(14) Uani 1.0 2 d . . .
C22 C 0.5705(8) 0.3858(7) 0.9563(5) 0.0475(17) Uani 1.0 2 d . . .
C23 C 0.5351(9) 0.2880(7) 0.9989(5) 0.0514(18) Uani 1.0 2 d . . .
C24 C 0.4627(9) 0.2082(7) 0.9685(5) 0.0499(18) Uani 1.0 2 d . . .
C25 C 0.4256(7) 0.2242(6) 0.8945(4) 0.0379(14) Uani 1.0 2 d . . .
C26 C 0.3436(9) 0.0376(8) 0.8987(5) 0.056(2) Uani 1.0 2 d . . .
C27 C 0.2609(10) -0.0319(8) 0.8558(6) 0.060(2) Uani 1.0 2 d . . .
C28 C 0.0473(19) -0.0594(16) 0.8530(11) 0.125(6) Uani 1.0 2 d . . .
C29 C -0.1011(9) -0.0189(7) 0.8792(5) 0.0508(18) Uani 1.0 2 d . . .
C30 C -0.2634(7) 0.1223(6) 0.8467(4) 0.0348(13) Uani 1.0 2 d . . .
C31 C -0.3084(6) 0.1078(5) 0.7685(4) 0.0306(12) Uani 1.0 2 d . . .
C32 C -0.2960(6) 0.2111(5) 0.6492(3) 0.0281(11) Uani 1.0 2 d . . .
C33 C -0.3634(7) 0.1296(6) 0.6157(4) 0.0352(13) Uani 1.0 2 d . . .
C34 C -0.4047(7) 0.1512(6) 0.5431(4) 0.0405(15) Uani 1.0 2 d . . .
C35 C -0.3782(7) 0.2539(6) 0.5031(4) 0.0369(14) Uani 1.0 2 d . . .
C36 C -0.3093(6) 0.3360(5) 0.5363(4) 0.0306(12) Uani 1.0 2 d . . .
C37 C -0.2677(6) 0.3152(5) 0.6089(3) 0.0248(11) Uani 1.0 2 d . . .
C38 C -0.1839(6) 0.5017(5) 0.6126(3) 0.0273(11) Uani 1.0 2 d . . .
C39 C -0.1226(6) 0.5696(5) 0.6696(4) 0.0292(12) Uani 1.0 2 d . . .
C40 C 0.1050(6) 0.5985(5) 0.6419(4) 0.0322(12) Uani 1.0 2 d . . .
C41 C 0.2396(6) 0.5666(5) 0.6700(4) 0.0312(12) Uani 1.0 2 d . . .
C42 C 0.4143(6) 0.4289(5) 0.6553(4) 0.0296(12) Uani 1.0 2 d . . .
C43 C 0.4680(6) 0.4298(5) 0.7324(4) 0.0309(12) Uani 1.0 2 d . . .
H1A H 0.0194 0.1877 0.8252 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.1715 0.2142 0.8206 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.0392 0.2652 1.1832 0.0127 Uiso 1.0 2 calc R . .
H1D H -0.1008 0.3240 1.1764 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.0233 0.3977 1.1805 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2065 0.3463 1.0687 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.2301 0.3632 0.9395 0.0127 Uiso 1.0 2 calc R . .
H6 H -0.1597 0.3315 0.9278 0.0127 Uiso 1.0 2 calc R . .
H7 H -0.1834 0.3258 1.0564 0.0127 Uiso 1.0 2 calc R . .
H8A H -0.0289 0.3863 0.8159 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.1236 0.4066 0.8203 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.1402 0.3116 0.7005 0.0127 Uiso 1.0 2 calc R . .
H9B H -0.0045 0.2653 0.7049 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3475 0.1624 0.6794 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3592 -0.0265 0.6155 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1233 -0.0964 0.6105 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0368 0.0487 0.6716 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.0573 0.3449 0.5574 0.0127 Uiso 1.0 2 calc R . .
H16 H -0.0684 0.1823 0.5096 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1001 0.0500 0.4438 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3305 0.1303 0.4507 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.3064 0.3134 0.5213 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.5558 0.4706 0.8538 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.6197 0.4393 0.9771 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5602 0.2763 1.0481 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.4384 0.1431 0.9976 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.3055 0.0438 0.9491 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.4322 0.0047 0.9010 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2812 -0.0198 0.8023 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2719 -0.1120 0.8711 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.0858 -0.1303 0.8740 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.0747 -0.0574 0.8002 0.0127 Uiso 1.0 2 calc R . .
H29A H -0.1708 -0.0592 0.8588 0.0127 Uiso 1.0 2 calc R . .
H29B H -0.1184 -0.0194 0.9331 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.2767 0.2000 0.8601 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.3089 0.0722 0.8841 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.2751 0.0375 0.7487 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.4036 0.1125 0.7660 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.3808 0.0605 0.6420 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.4504 0.0967 0.5211 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4060 0.2681 0.4546 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.2913 0.4047 0.5096 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.2697 0.5326 0.5989 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.1274 0.4955 0.5675 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.1183 0.6492 0.6526 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.1711 0.5625 0.7178 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.0805 0.6774 0.6481 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.0984 0.5834 0.5897 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.3070 0.6157 0.6469 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.2412 0.5671 0.7241 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.4571 0.4848 0.6206 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.4275 0.3545 0.6361 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.5634 0.4217 0.7304 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.4411 0.4988 0.7561 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
Sb1 F1 1.838(5) yes . .
Sb1 F2 1.791(5) yes . .
Sb1 F3 1.804(5) yes . .
Sb1 F4 1.763(5) yes . .
Sb1 F5 1.779(5) yes . .
Sb1 F6 1.774(5) yes . .
Fe1 C10 2.023(6) yes . .
Fe1 C11 2.049(6) yes . .
Fe1 C12 2.060(6) yes . .
Fe1 C13 2.055(7) yes . .
Fe1 C14 2.045(6) yes . .
Fe1 C15 2.034(7) yes . .
Fe1 C16 2.040(7) yes . .
Fe1 C17 2.050(7) yes . .
Fe1 C18 2.057(7) yes . .
Fe1 C19 2.044(7) yes . .
P1 F1 1.675(8) yes . .
P1 F2 1.775(8) yes . .
P1 F3 1.741(8) yes . .
P1 F4 1.928(8) yes . .
P1 F5 1.808(8) yes . .
P1 F6 1.846(7) yes . .
O1 C25 1.382(9) yes . .
O1 C26 1.447(10) yes . .
O2 C27 1.465(12) yes . .
O2 C28 1.26(3) yes . .
O3 C29 1.421(10) yes . .
O3 C30 1.424(8) yes . .
O4 C31 1.433(7) yes . .
O4 C32 1.374(7) yes . .
O5 C37 1.372(7) yes . .
O5 C38 1.438(7) yes . .
O6 C39 1.424(7) yes . .
O6 C40 1.416(8) yes . .
O7 C41 1.416(8) yes . .
O7 C42 1.429(8) yes . .
O8 C20 1.371(8) yes . .
O8 C43 1.448(7) yes . .
N1 C8 1.513(9) yes . .
N1 C9 1.514(8) yes . .
C1 C2 1.540(16) yes . .
C2 C3 1.370(13) yes . .
C2 C7 1.397(12) yes . .
C3 C4 1.387(13) yes . .
C4 C5 1.396(11) yes . .
C5 C6 1.391(9) yes . .
C5 C8 1.493(10) yes . .
C6 C7 1.377(10) yes . .
C9 C10 1.496(8) yes . .
C10 C11 1.434(8) yes . .
C10 C14 1.434(9) yes . .
C11 C12 1.427(9) yes . .
C12 C13 1.425(10) yes . .
C13 C14 1.429(9) yes . .
C15 C16 1.419(10) yes . .
C15 C19 1.443(10) yes . .
C16 C17 1.423(10) yes . .
C17 C18 1.424(10) yes . .
C18 C19 1.428(10) yes . .
C20 C21 1.397(10) yes . .
C20 C25 1.410(9) yes . .
C21 C22 1.404(11) yes . .
C22 C23 1.384(12) yes . .
C23 C24 1.378(13) yes . .
C24 C25 1.395(11) yes . .
C26 C27 1.477(14) yes . .
C28 C29 1.62(2) yes . .
C30 C31 1.519(9) yes . .
C32 C33 1.390(9) yes . .
C32 C37 1.410(8) yes . .
C33 C34 1.391(10) yes . .
C34 C35 1.390(10) yes . .
C35 C36 1.401(10) yes . .
C36 C37 1.390(8) yes . .
C38 C39 1.516(9) yes . .
C40 C41 1.508(9) yes . .
C42 C43 1.512(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 Sb1 F2 89.5(3) yes . . .
F1 Sb1 F3 89.2(3) yes . . .
F1 Sb1 F4 179.1(3) yes . . .
F1 Sb1 F5 88.8(3) yes . . .
F1 Sb1 F6 88.5(3) yes . . .
F2 Sb1 F3 88.9(3) yes . . .
F2 Sb1 F4 90.1(3) yes . . .
F2 Sb1 F5 178.2(3) yes . . .
F2 Sb1 F6 90.6(3) yes . . .
F3 Sb1 F4 90.1(3) yes . . .
F3 Sb1 F5 90.9(3) yes . . .
F3 Sb1 F6 177.6(3) yes . . .
F4 Sb1 F5 91.7(3) yes . . .
F4 Sb1 F6 92.2(3) yes . . .
F5 Sb1 F6 89.5(3) yes . . .
C10 Fe1 C11 41.2(3) yes . . .
C10 Fe1 C12 68.8(3) yes . . .
C10 Fe1 C13 69.0(3) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 104.8(3) yes . . .
C10 Fe1 C16 121.8(3) yes . . .
C10 Fe1 C17 159.6(3) yes . . .
C10 Fe1 C18 156.8(3) yes . . .
C10 Fe1 C19 119.7(3) yes . . .
C11 Fe1 C12 40.6(3) yes . . .
C11 Fe1 C13 68.6(3) yes . . .
C11 Fe1 C14 69.2(3) yes . . .
C11 Fe1 C15 122.8(3) yes . . .
C11 Fe1 C16 159.2(3) yes . . .
C11 Fe1 C17 158.5(3) yes . . .
C11 Fe1 C18 122.4(3) yes . . .
C11 Fe1 C19 106.6(3) yes . . .
C12 Fe1 C13 40.5(3) yes . . .
C12 Fe1 C14 68.6(3) yes . . .
C12 Fe1 C15 160.8(3) yes . . .
C12 Fe1 C16 158.0(3) yes . . .
C12 Fe1 C17 123.6(3) yes . . .
C12 Fe1 C18 109.7(3) yes . . .
C12 Fe1 C19 124.7(3) yes . . .
C13 Fe1 C14 40.8(3) yes . . .
C13 Fe1 C15 155.9(3) yes . . .
C13 Fe1 C16 121.5(3) yes . . .
C13 Fe1 C17 108.9(3) yes . . .
C13 Fe1 C18 126.0(3) yes . . .
C13 Fe1 C19 161.9(3) yes . . .
C14 Fe1 C15 119.3(3) yes . . .
C14 Fe1 C16 105.8(3) yes . . .
C14 Fe1 C17 123.9(3) yes . . .
C14 Fe1 C18 161.5(3) yes . . .
C14 Fe1 C19 155.6(3) yes . . .
C15 Fe1 C16 40.8(3) yes . . .
C15 Fe1 C17 68.5(3) yes . . .
C15 Fe1 C18 68.7(3) yes . . .
C15 Fe1 C19 41.5(3) yes . . .
C16 Fe1 C17 40.7(3) yes . . .
C16 Fe1 C18 68.5(3) yes . . .
C16 Fe1 C19 69.3(3) yes . . .
C17 Fe1 C18 40.6(3) yes . . .
C17 Fe1 C19 68.8(3) yes . . .
C18 Fe1 C19 40.7(3) yes . . .
F1 P1 F2 95.5(4) yes . . .
F1 P1 F3 96.9(4) yes . . .
F1 P1 F4 176.2(5) yes . . .
F1 P1 F5 93.1(4) yes . . .
F1 P1 F6 91.4(4) yes . . .
F2 P1 F3 91.4(4) yes . . .
F2 P1 F4 85.5(4) yes . . .
F2 P1 F5 170.3(5) yes . . .
F2 P1 F6 88.8(4) yes . . .
F3 P1 F4 86.8(4) yes . . .
F3 P1 F5 92.0(4) yes . . .
F3 P1 F6 171.7(5) yes . . .
F4 P1 F5 85.7(4) yes . . .
F4 P1 F6 85.0(3) yes . . .
F5 P1 F6 86.4(4) yes . . .
C25 O1 C26 114.7(6) yes . . .
C27 O2 C28 108.4(11) yes . . .
C29 O3 C30 112.7(6) yes . . .
C31 O4 C32 116.0(5) yes . . .
C37 O5 C38 117.3(5) yes . . .
C39 O6 C40 113.3(5) yes . . .
C41 O7 C42 113.7(5) yes . . .
C20 O8 C43 115.0(5) yes . . .
C8 N1 C9 110.4(5) yes . . .
C1 C2 C3 121.7(9) yes . . .
C1 C2 C7 119.4(8) yes . . .
C3 C2 C7 119.0(8) yes . . .
C2 C3 C4 120.7(9) yes . . .
C3 C4 C5 120.7(8) yes . . .
C4 C5 C6 118.2(7) yes . . .
C4 C5 C8 120.9(6) yes . . .
C6 C5 C8 120.9(6) yes . . .
C5 C6 C7 120.7(7) yes . . .
C2 C7 C6 120.7(7) yes . . .
N1 C8 C5 112.1(6) yes . . .
N1 C9 C10 111.3(5) yes . . .
Fe1 C10 C9 121.6(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 70.2(4) yes . . .
C9 C10 C11 125.1(5) yes . . .
C9 C10 C14 126.5(5) yes . . .
C11 C10 C14 108.3(5) yes . . .
Fe1 C11 C10 68.4(3) yes . . .
Fe1 C11 C12 70.1(4) yes . . .
C10 C11 C12 107.5(5) yes . . .
Fe1 C12 C11 69.3(4) yes . . .
Fe1 C12 C13 69.6(4) yes . . .
C11 C12 C13 108.5(6) yes . . .
Fe1 C13 C12 69.9(4) yes . . .
Fe1 C13 C14 69.2(4) yes . . .
C12 C13 C14 108.2(6) yes . . .
Fe1 C14 C10 68.6(3) yes . . .
Fe1 C14 C13 70.0(4) yes . . .
C10 C14 C13 107.5(6) yes . . .
Fe1 C15 C16 69.8(4) yes . . .
Fe1 C15 C19 69.6(4) yes . . .
C16 C15 C19 108.4(6) yes . . .
Fe1 C16 C15 69.4(4) yes . . .
Fe1 C16 C17 70.0(4) yes . . .
C15 C16 C17 108.0(6) yes . . .
Fe1 C17 C16 69.2(4) yes . . .
Fe1 C17 C18 70.0(4) yes . . .
C16 C17 C18 108.2(6) yes . . .
Fe1 C18 C17 69.5(4) yes . . .
Fe1 C18 C19 69.1(4) yes . . .
C17 C18 C19 108.4(6) yes . . .
Fe1 C19 C15 68.9(4) yes . . .
Fe1 C19 C18 70.1(4) yes . . .
C15 C19 C18 107.0(6) yes . . .
O8 C20 C21 124.4(6) yes . . .
O8 C20 C25 116.5(6) yes . . .
C21 C20 C25 119.0(6) yes . . .
C20 C21 C22 119.9(7) yes . . .
C21 C22 C23 120.3(8) yes . . .
C22 C23 C24 120.2(8) yes . . .
C23 C24 C25 120.5(8) yes . . .
O1 C25 C20 116.0(6) yes . . .
O1 C25 C24 123.9(7) yes . . .
C20 C25 C24 120.1(7) yes . . .
O1 C26 C27 108.3(7) yes . . .
O2 C27 C26 103.5(8) yes . . .
O2 C28 C29 108.3(14) yes . . .
O3 C29 C28 110.6(9) yes . . .
O3 C30 C31 112.9(5) yes . . .
O4 C31 C30 106.1(5) yes . . .
O4 C32 C33 124.8(5) yes . . .
O4 C32 C37 115.2(5) yes . . .
C33 C32 C37 119.9(6) yes . . .
C32 C33 C34 120.1(6) yes . . .
C33 C34 C35 120.4(7) yes . . .
C34 C35 C36 119.8(6) yes . . .
C35 C36 C37 120.3(6) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 125.5(5) yes . . .
C32 C37 C36 119.5(6) yes . . .
O5 C38 C39 106.7(5) yes . . .
O6 C39 C38 112.7(5) yes . . .
O6 C40 C41 109.3(5) yes . . .
O7 C41 C40 109.7(5) yes . . .
O7 C42 C43 115.2(5) yes . . .
O8 C43 C42 108.8(5) yes . . .
C8 N1 H1A 109.207 no . . .
C8 N1 H1B 109.207 no . . .
C9 N1 H1A 109.249 no . . .
C9 N1 H1B 109.249 no . . .
H1A N1 H1B 109.500 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.442 no . . .
C2 C3 H3 119.653 no . . .
C4 C3 H3 119.653 no . . .
C3 C4 H4 119.640 no . . .
C5 C4 H4 119.639 no . . .
C5 C6 H6 119.665 no . . .
C7 C6 H6 119.665 no . . .
C2 C7 H7 119.666 no . . .
C6 C7 H7 119.666 no . . .
N1 C8 H8A 109.395 no . . .
N1 C8 H8B 109.395 no . . .
C5 C8 H8A 108.199 no . . .
C5 C8 H8B 108.199 no . . .
H8A C8 H8B 109.483 no . . .
N1 C9 H9A 109.525 no . . .
N1 C9 H9B 109.524 no . . .
C10 C9 H9A 108.475 no . . .
C10 C9 H9B 108.476 no . . .
H9A C9 H9B 109.487 no . . .
Fe1 C11 H11 126.244 no . . .
C10 C11 H11 126.244 no . . .
C12 C11 H11 126.245 no . . .
Fe1 C12 H12 125.763 no . . .
C11 C12 H12 125.763 no . . .
C13 C12 H12 125.762 no . . .
Fe1 C13 H13 125.877 no . . .
C12 C13 H13 125.877 no . . .
C14 C13 H13 125.877 no . . .
Fe1 C14 H14 126.237 no . . .
C10 C14 H14 126.238 no . . .
C13 C14 H14 126.237 no . . .
Fe1 C15 H15 125.819 no . . .
C16 C15 H15 125.819 no . . .
C19 C15 H15 125.819 no . . .
Fe1 C16 H16 125.999 no . . .
C15 C16 H16 125.999 no . . .
C17 C16 H16 125.999 no . . .
Fe1 C17 H17 125.884 no . . .
C16 C17 H17 125.884 no . . .
C18 C17 H17 125.884 no . . .
Fe1 C18 H18 125.766 no . . .
C17 C18 H18 125.767 no . . .
C19 C18 H18 125.766 no . . .
Fe1 C19 H19 126.517 no . . .
C15 C19 H19 126.517 no . . .
C18 C19 H19 126.517 no . . .
C20 C21 H21 120.045 no . . .
C22 C21 H21 120.044 no . . .
C21 C22 H22 119.846 no . . .
C23 C22 H22 119.846 no . . .
C22 C23 H23 119.890 no . . .
C24 C23 H23 119.891 no . . .
C23 C24 H24 119.770 no . . .
C25 C24 H24 119.770 no . . .
O1 C26 H26A 108.896 no . . .
O1 C26 H26B 108.896 no . . .
C27 C26 H26A 110.620 no . . .
C27 C26 H26B 110.620 no . . .
H26A C26 H26B 109.462 no . . .
O2 C27 H27A 110.600 no . . .
O2 C27 H27B 110.600 no . . .
C26 C27 H27A 111.258 no . . .
C26 C27 H27B 111.257 no . . .
H27A C27 H27B 109.494 no . . .
O2 C28 H28A 99.753 no . . .
O2 C28 H28B 99.753 no . . .
C29 C28 H28A 120.523 no . . .
C29 C28 H28B 120.524 no . . .
H28A C28 H28B 104.091 no . . .
O3 C29 H29A 103.608 no . . .
O3 C29 H29B 103.608 no . . .
C28 C29 H29A 114.965 no . . .
C28 C29 H29B 114.965 no . . .
H29A C29 H29B 107.924 no . . .
O3 C30 H30A 105.725 no . . .
O3 C30 H30B 105.726 no . . .
C31 C30 H30A 111.539 no . . .
C31 C30 H30B 111.539 no . . .
H30A C30 H30B 109.103 no . . .
O4 C31 H31A 107.995 no . . .
O4 C31 H31B 107.994 no . . .
C30 C31 H31A 112.644 no . . .
C30 C31 H31B 112.645 no . . .
H31A C31 H31B 109.207 no . . .
C32 C33 H33 119.939 no . . .
C34 C33 H33 119.938 no . . .
C33 C34 H34 119.819 no . . .
C35 C34 H34 119.818 no . . .
C34 C35 H35 120.114 no . . .
C36 C35 H35 120.114 no . . .
C35 C36 H36 119.871 no . . .
C37 C36 H36 119.871 no . . .
O5 C38 H38A 108.009 no . . .
O5 C38 H38B 108.009 no . . .
C39 C38 H38A 112.341 no . . .
C39 C38 H38B 112.341 no . . .
H38A C38 H38B 109.249 no . . .
O6 C39 H39A 105.835 no . . .
O6 C39 H39B 105.835 no . . .
C38 C39 H39A 111.497 no . . .
C38 C39 H39B 111.496 no . . .
H39A C39 H39B 109.122 no . . .
O6 C40 H40A 106.841 no . . .
O6 C40 H40B 106.841 no . . .
C41 C40 H40A 112.202 no . . .
C41 C40 H40B 112.202 no . . .
H40A C40 H40B 109.136 no . . .
O7 C41 H41A 106.741 no . . .
O7 C41 H41B 106.741 no . . .
C40 C41 H41A 112.140 no . . .
C40 C41 H41B 112.140 no . . .
H41A C41 H41B 109.134 no . . .
O7 C42 H42A 105.393 no . . .
O7 C42 H42B 105.393 no . . .
C43 C42 H42A 110.685 no . . .
C43 C42 H42B 110.686 no . . .
H42A C42 H42B 109.186 no . . .
O8 C43 H43A 107.804 no . . .
O8 C43 H43B 107.803 no . . .
C42 C43 H43A 111.470 no . . .
C42 C43 H43B 111.470 no . . .
H43A C43 H43B 109.328 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 . . . 2.953(9) 0.970 2.469 110.6 no
N1 H1A O3 . . . 2.858(7) 0.970 1.895 171.0 no
N1 H1B O1 . . . 3.050(7) 0.970 2.082 175.5 no
N1 H1B O2 . . . 2.953(9) 0.970 2.592 102.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130921fkc260e-1
_database_code_depnum_ccdc_archive 'CCDC 2075193'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 As0.36 F6 Fe N O8 P0.64'
_chemical_formula_moiety         'C43 H54 As0.36 F6 Fe N O8 P0.64'
_chemical_formula_weight         929.53
_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                   10.194(3)
_cell_length_b                   11.112(3)
_cell_length_c                   19.439(5)
_cell_angle_alpha                86.850(6)
_cell_angle_beta                 77.726(6)
_cell_angle_gamma                88.805(7)
_cell_volume                     2148.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6545
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.96
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.864

#==============================================================================
# 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            17554
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_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             9432
_reflns_number_gt                5746
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2747
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9432
_refine_ls_number_parameters     511
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1764P)²+0.0742P] 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         1.670
_refine_diff_density_min         -1.010
_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)
;
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)
;
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)
;
As As 0.0499 2.0058
;
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
As1 As -0.0599(4) -0.2627(4) 0.2462(2) 0.0236(17) Uani 0.358(4) 2 d . . .
Fe1 Fe 0.31637(6) 0.36946(6) 0.43128(3) 0.0260(3) Uani 1.0 2 d . . .
P1 P -0.0515(6) -0.2632(6) 0.2438(3) 0.028(3) Uani 0.642(4) 2 d . . .
F1 F -0.1262(4) -0.1543(3) 0.20437(17) 0.0528(9) Uani 1.0 2 d . . .
F2 F -0.2057(3) -0.3147(3) 0.28376(15) 0.0406(7) Uani 1.0 2 d . . .
F3 F -0.0550(3) -0.3506(3) 0.17802(16) 0.0495(8) Uani 1.0 2 d . . .
F4 F 0.0137(4) -0.3720(3) 0.28566(17) 0.0510(8) Uani 1.0 2 d . . .
F5 F 0.0926(3) -0.2124(3) 0.20568(15) 0.0441(8) Uani 1.0 2 d . . .
F6 F -0.0587(3) -0.1769(3) 0.31047(15) 0.0457(8) Uani 1.0 2 d . . .
O1 O 0.1898(3) 0.3809(3) 0.13225(16) 0.0291(7) Uani 1.0 2 d . . .
O2 O 0.4169(3) 0.5240(3) 0.14245(16) 0.0264(7) Uani 1.0 2 d . . .
O3 O 0.6452(3) 0.4273(3) 0.17489(16) 0.0278(7) Uani 1.0 2 d . . .
O4 O 0.7679(3) 0.2943(3) 0.28031(16) 0.0300(7) Uani 1.0 2 d . . .
O5 O 0.6844(4) 0.0987(3) 0.35181(19) 0.0379(9) Uani 1.0 2 d . . .
O6 O 0.4567(4) -0.0477(4) 0.3489(3) 0.0485(10) Uani 1.0 2 d . . .
O7 O 0.2244(3) 0.0455(3) 0.30825(19) 0.0374(9) Uani 1.0 2 d . . .
O8 O 0.1037(3) 0.1846(3) 0.20415(16) 0.0271(7) Uani 1.0 2 d . . .
N1 N 0.4075(4) 0.2689(3) 0.21138(17) 0.0211(7) Uani 1.0 2 d . . .
C1 C 0.3272(6) 0.1153(5) -0.0968(3) 0.0404(12) Uani 1.0 2 d . . .
C2 C 0.3679(5) 0.1288(4) -0.0271(3) 0.0273(10) Uani 1.0 2 d . . .
C3 C 0.3291(5) 0.0448(5) 0.0293(3) 0.0297(10) Uani 1.0 2 d . . .
C4 C 0.3657(5) 0.0563(4) 0.0939(3) 0.0286(10) Uani 1.0 2 d . . .
C5 C 0.4427(5) 0.1535(4) 0.1022(2) 0.0243(9) Uani 1.0 2 d . . .
C6 C 0.4834(5) 0.2382(4) 0.0463(3) 0.0302(10) Uani 1.0 2 d . . .
C7 C 0.4450(5) 0.2265(5) -0.0171(3) 0.0315(10) Uani 1.0 2 d . . .
C8 C 0.4832(5) 0.1672(4) 0.1721(2) 0.0275(10) Uani 1.0 2 d . . .
C9 C 0.4312(5) 0.2624(4) 0.2862(2) 0.0226(9) Uani 1.0 2 d . . .
C10 C 0.3759(4) 0.3715(4) 0.3251(2) 0.0224(9) Uani 1.0 2 d . . .
C11 C 0.2375(5) 0.4082(4) 0.3445(3) 0.0272(10) Uani 1.0 2 d . . .
C12 C 0.2296(5) 0.5120(5) 0.3847(3) 0.0316(10) Uani 1.0 2 d . . .
C13 C 0.3634(5) 0.5403(4) 0.3907(3) 0.0325(11) Uani 1.0 2 d . . .
C14 C 0.4554(5) 0.4551(4) 0.3532(3) 0.0282(10) Uani 1.0 2 d . . .
C15 C 0.2177(6) 0.2227(5) 0.4848(3) 0.0438(13) Uani 1.0 2 d . . .
C16 C 0.3570(6) 0.1975(5) 0.4644(3) 0.0403(13) Uani 1.0 2 d . . .
C17 C 0.4290(6) 0.2843(6) 0.4957(3) 0.0432(13) Uani 1.0 2 d . . .
C18 C 0.3306(6) 0.3617(5) 0.5358(3) 0.0398(12) Uani 1.0 2 d . . .
C19 C 0.2008(5) 0.3218(5) 0.5287(3) 0.0397(12) Uani 1.0 2 d . . .
C20 C 0.0710(4) 0.2009(4) 0.1389(3) 0.0268(10) Uani 1.0 2 d . . .
C21 C -0.0070(5) 0.1184(5) 0.1123(3) 0.0376(12) Uani 1.0 2 d . . .
C22 C -0.0333(6) 0.1447(6) 0.0454(3) 0.0430(13) Uani 1.0 2 d . . .
C23 C 0.0131(6) 0.2495(6) 0.0055(3) 0.0425(13) Uani 1.0 2 d . . .
C24 C 0.0900(5) 0.3305(5) 0.0334(3) 0.0362(11) Uani 1.0 2 d . . .
C25 C 0.1179(5) 0.3060(5) 0.0997(3) 0.0316(11) Uani 1.0 2 d . . .
C26 C 0.2184(5) 0.4980(4) 0.0985(3) 0.0348(11) Uani 1.0 2 d . . .
C27 C 0.2824(5) 0.5685(5) 0.1477(3) 0.0335(11) Uani 1.0 2 d . . .
C28 C 0.4854(5) 0.5900(4) 0.1855(3) 0.0293(10) Uani 1.0 2 d . . .
C29 C 0.6319(5) 0.5565(4) 0.1665(3) 0.0320(11) Uani 1.0 2 d . . .
C30 C 0.7832(5) 0.3896(4) 0.1678(3) 0.0280(10) Uani 1.0 2 d . . .
C31 C 0.8311(5) 0.3951(4) 0.2360(3) 0.0268(10) Uani 1.0 2 d . . .
C32 C 0.7950(4) 0.2824(4) 0.3473(3) 0.0272(10) Uani 1.0 2 d . . .
C33 C 0.8625(5) 0.3677(5) 0.3756(3) 0.0315(10) Uani 1.0 2 d . . .
C34 C 0.8875(6) 0.3433(5) 0.4436(3) 0.0404(12) Uani 1.0 2 d . . .
C35 C 0.8441(6) 0.2377(6) 0.4817(3) 0.0428(13) Uani 1.0 2 d . . .
C36 C 0.7766(5) 0.1538(5) 0.4534(3) 0.0397(13) Uani 1.0 2 d . . .
C37 C 0.7497(5) 0.1752(5) 0.3850(3) 0.0319(11) Uani 1.0 2 d . . .
C38 C 0.6600(5) -0.0199(5) 0.3856(3) 0.0403(13) Uani 1.0 2 d . . .
C39 C 0.5932(5) -0.0899(5) 0.3375(4) 0.0481(15) Uani 1.0 2 d . . .
C40 C 0.3802(6) -0.1159(5) 0.3154(4) 0.0541(17) Uani 1.0 2 d . . .
C41 C 0.2374(6) -0.0772(5) 0.3278(4) 0.0467(14) Uani 1.0 2 d . . .
C42 C 0.0875(5) 0.0857(5) 0.3173(3) 0.0335(11) Uani 1.0 2 d . . .
C43 C 0.0405(5) 0.0853(4) 0.2486(3) 0.0279(10) Uani 1.0 2 d . . .
H1A H 0.4395 0.3450 0.1875 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3125 0.2612 0.2122 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.2311 0.1159 -0.0896 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.3628 0.1810 -0.1291 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.3620 0.0406 -0.1161 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2774 -0.0206 0.0237 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3388 -0.0006 0.1308 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5365 0.3026 0.0518 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4708 0.2845 -0.0536 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5785 0.1837 0.1635 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4641 0.0931 0.2010 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3874 0.1918 0.3119 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5268 0.2575 0.2849 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1613 0.3675 0.3328 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1473 0.5552 0.4058 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3877 0.6064 0.4168 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5531 0.4529 0.3484 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.1457 0.1790 0.4709 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3979 0.1333 0.4340 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.5266 0.2890 0.4903 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3484 0.4293 0.5627 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.1146 0.3590 0.5498 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0398 0.0488 0.1385 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0833 0.0907 0.0269 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0065 0.2655 -0.0388 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1222 0.4005 0.0074 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2779 0.4876 0.0531 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1344 0.5336 0.0913 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2363 0.5573 0.1966 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2879 0.6540 0.1345 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4706 0.6753 0.1761 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4464 0.5683 0.2345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6820 0.5925 0.1971 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6709 0.5804 0.1178 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7890 0.3079 0.1521 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8356 0.4424 0.1312 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8033 0.4691 0.2595 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9277 0.3858 0.2292 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8907 0.4393 0.3503 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9339 0.3990 0.4631 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8606 0.2233 0.5266 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7483 0.0827 0.4793 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7454 -0.0551 0.3909 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6028 -0.0116 0.4319 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5921 -0.1761 0.3487 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6336 -0.0749 0.2880 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4232 -0.1086 0.2658 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3901 -0.1982 0.3330 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1943 -0.0875 0.3772 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1881 -0.1217 0.3001 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0346 0.0317 0.3530 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0835 0.1661 0.3347 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0559 0.0965 0.2553 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0666 0.0119 0.2242 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
As1 F1 1.632(6) yes . .
As1 F2 1.613(5) yes . .
As1 F3 1.680(6) yes . .
As1 F4 1.652(6) yes . .
As1 F5 1.679(5) yes . .
As1 F6 1.615(6) yes . .
Fe1 C10 2.023(4) yes . .
Fe1 C11 2.039(5) yes . .
Fe1 C12 2.059(5) yes . .
Fe1 C13 2.041(5) yes . .
Fe1 C14 2.049(4) yes . .
Fe1 C15 2.047(6) yes . .
Fe1 C16 2.045(6) yes . .
Fe1 C17 2.053(6) yes . .
Fe1 C18 2.065(5) yes . .
Fe1 C19 2.055(5) yes . .
P1 F1 1.655(7) yes . .
P1 F2 1.694(6) yes . .
P1 F3 1.655(8) yes . .
P1 F4 1.629(7) yes . .
P1 F5 1.598(6) yes . .
P1 F6 1.642(7) yes . .
O1 C25 1.381(6) yes . .
O1 C26 1.431(6) yes . .
O2 C27 1.433(6) yes . .
O2 C28 1.436(6) yes . .
O3 C29 1.443(6) yes . .
O3 C30 1.440(6) yes . .
O4 C31 1.449(5) yes . .
O4 C32 1.386(6) yes . .
O5 C37 1.360(7) yes . .
O5 C38 1.442(6) yes . .
O6 C39 1.434(7) yes . .
O6 C40 1.379(8) yes . .
O7 C41 1.407(6) yes . .
O7 C42 1.434(6) yes . .
O8 C20 1.379(6) yes . .
O8 C43 1.438(5) yes . .
N1 C8 1.505(6) yes . .
N1 C9 1.522(6) yes . .
C1 C2 1.515(7) yes . .
C2 C3 1.396(6) yes . .
C2 C7 1.399(7) yes . .
C3 C4 1.397(7) yes . .
C4 C5 1.385(7) yes . .
C5 C6 1.396(6) yes . .
C5 C8 1.517(7) yes . .
C6 C7 1.385(7) yes . .
C9 C10 1.499(6) yes . .
C10 C11 1.437(6) yes . .
C10 C14 1.447(7) yes . .
C11 C12 1.420(7) yes . .
C12 C13 1.436(8) yes . .
C13 C14 1.434(7) yes . .
C15 C16 1.416(8) yes . .
C15 C19 1.417(8) yes . .
C16 C17 1.457(8) yes . .
C17 C18 1.435(8) yes . .
C18 C19 1.440(8) yes . .
C20 C21 1.413(8) yes . .
C20 C25 1.395(6) yes . .
C21 C22 1.397(8) yes . .
C22 C23 1.396(8) yes . .
C23 C24 1.409(8) yes . .
C24 C25 1.390(8) yes . .
C26 C27 1.523(8) yes . .
C28 C29 1.504(7) yes . .
C30 C31 1.511(7) yes . .
C32 C33 1.386(7) yes . .
C32 C37 1.398(7) yes . .
C33 C34 1.410(7) yes . .
C34 C35 1.380(8) yes . .
C35 C36 1.374(9) yes . .
C36 C37 1.421(8) yes . .
C38 C39 1.523(9) yes . .
C40 C41 1.482(8) yes . .
C42 C43 1.512(7) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 As1 F2 91.9(3) yes . . .
F1 As1 F3 89.6(3) yes . . .
F1 As1 F4 177.3(3) yes . . .
F1 As1 F5 88.7(3) yes . . .
F1 As1 F6 90.6(3) yes . . .
F2 As1 F3 90.4(3) yes . . .
F2 As1 F4 90.5(3) yes . . .
F2 As1 F5 178.3(4) yes . . .
F2 As1 F6 91.8(3) yes . . .
F3 As1 F4 89.3(3) yes . . .
F3 As1 F5 88.0(3) yes . . .
F3 As1 F6 177.8(3) yes . . .
F4 As1 F5 88.8(3) yes . . .
F4 As1 F6 90.4(3) yes . . .
F5 As1 F6 89.8(3) yes . . .
C10 Fe1 C11 41.44(17) yes . . .
C10 Fe1 C12 69.22(17) yes . . .
C10 Fe1 C13 69.34(18) yes . . .
C10 Fe1 C14 41.64(18) yes . . .
C10 Fe1 C15 119.70(19) yes . . .
C10 Fe1 C16 104.36(18) yes . . .
C10 Fe1 C17 121.22(18) yes . . .
C10 Fe1 C18 158.98(19) yes . . .
C10 Fe1 C19 156.8(2) yes . . .
C11 Fe1 C12 40.55(19) yes . . .
C11 Fe1 C13 68.8(2) yes . . .
C11 Fe1 C14 69.66(19) yes . . .
C11 Fe1 C15 107.7(2) yes . . .
C11 Fe1 C16 123.0(2) yes . . .
C11 Fe1 C17 159.6(2) yes . . .
C11 Fe1 C18 158.64(19) yes . . .
C11 Fe1 C19 123.0(2) yes . . .
C12 Fe1 C13 41.0(2) yes . . .
C12 Fe1 C14 69.33(18) yes . . .
C12 Fe1 C15 125.9(3) yes . . .
C12 Fe1 C16 160.9(3) yes . . .
C12 Fe1 C17 157.1(3) yes . . .
C12 Fe1 C18 123.2(2) yes . . .
C12 Fe1 C19 110.45(19) yes . . .
C13 Fe1 C14 41.04(18) yes . . .
C13 Fe1 C15 163.2(2) yes . . .
C13 Fe1 C16 155.3(2) yes . . .
C13 Fe1 C17 119.9(3) yes . . .
C13 Fe1 C18 107.9(2) yes . . .
C13 Fe1 C19 126.6(2) yes . . .
C14 Fe1 C15 154.77(19) yes . . .
C14 Fe1 C16 118.55(19) yes . . .
C14 Fe1 C17 104.1(2) yes . . .
C14 Fe1 C18 122.6(2) yes . . .
C14 Fe1 C19 161.4(2) yes . . .
C15 Fe1 C16 40.5(3) yes . . .
C15 Fe1 C17 69.2(3) yes . . .
C15 Fe1 C18 69.0(3) yes . . .
C15 Fe1 C19 40.4(2) yes . . .
C16 Fe1 C17 41.6(3) yes . . .
C16 Fe1 C18 69.0(2) yes . . .
C16 Fe1 C19 68.0(2) yes . . .
C17 Fe1 C18 40.8(2) yes . . .
C17 Fe1 C19 68.6(2) yes . . .
C18 Fe1 C19 40.9(2) yes . . .
F1 P1 F2 88.3(4) yes . . .
F1 P1 F3 89.7(4) yes . . .
F1 P1 F4 176.7(4) yes . . .
F1 P1 F5 90.7(4) yes . . .
F1 P1 F6 88.9(4) yes . . .
F2 P1 F3 88.6(4) yes . . .
F2 P1 F4 88.5(3) yes . . .
F2 P1 F5 179.0(5) yes . . .
F2 P1 F6 88.0(3) yes . . .
F3 P1 F4 91.0(4) yes . . .
F3 P1 F5 91.6(4) yes . . .
F3 P1 F6 176.3(5) yes . . .
F4 P1 F5 92.5(4) yes . . .
F4 P1 F6 90.3(4) yes . . .
F5 P1 F6 91.8(4) yes . . .
C25 O1 C26 115.7(4) yes . . .
C27 O2 C28 110.7(4) yes . . .
C29 O3 C30 112.0(4) yes . . .
C31 O4 C32 115.7(4) yes . . .
C37 O5 C38 115.4(4) yes . . .
C39 O6 C40 111.6(5) yes . . .
C41 O7 C42 113.3(4) yes . . .
C20 O8 C43 116.2(4) yes . . .
C8 N1 C9 108.8(3) yes . . .
C1 C2 C3 121.2(5) yes . . .
C1 C2 C7 120.9(4) yes . . .
C3 C2 C7 117.9(5) yes . . .
C2 C3 C4 121.7(5) yes . . .
C3 C4 C5 119.2(4) yes . . .
C4 C5 C6 120.0(5) yes . . .
C4 C5 C8 119.7(4) yes . . .
C6 C5 C8 120.2(4) yes . . .
C5 C6 C7 120.2(5) yes . . .
C2 C7 C6 120.9(4) yes . . .
N1 C8 C5 111.4(4) yes . . .
N1 C9 C10 111.6(4) yes . . .
Fe1 C10 C9 123.0(3) yes . . .
Fe1 C10 C11 69.9(3) yes . . .
Fe1 C10 C14 70.2(3) yes . . .
C9 C10 C11 127.3(4) yes . . .
C9 C10 C14 124.6(4) yes . . .
C11 C10 C14 108.1(4) yes . . .
Fe1 C11 C10 68.7(3) yes . . .
Fe1 C11 C12 70.5(3) yes . . .
C10 C11 C12 108.5(4) yes . . .
Fe1 C12 C11 69.0(3) yes . . .
Fe1 C12 C13 68.8(3) yes . . .
C11 C12 C13 107.7(4) yes . . .
Fe1 C13 C12 70.2(3) yes . . .
Fe1 C13 C14 69.8(3) yes . . .
C12 C13 C14 109.0(5) yes . . .
Fe1 C14 C10 68.2(3) yes . . .
Fe1 C14 C13 69.2(3) yes . . .
C10 C14 C13 106.7(4) yes . . .
Fe1 C15 C16 69.7(3) yes . . .
Fe1 C15 C19 70.1(3) yes . . .
C16 C15 C19 108.1(5) yes . . .
Fe1 C16 C15 69.8(3) yes . . .
Fe1 C16 C17 69.5(3) yes . . .
C15 C16 C17 108.3(5) yes . . .
Fe1 C17 C16 68.9(3) yes . . .
Fe1 C17 C18 70.1(3) yes . . .
C16 C17 C18 107.3(5) yes . . .
Fe1 C18 C17 69.2(3) yes . . .
Fe1 C18 C19 69.2(3) yes . . .
C17 C18 C19 107.2(5) yes . . .
Fe1 C19 C15 69.5(3) yes . . .
Fe1 C19 C18 69.9(3) yes . . .
C15 C19 C18 109.2(5) yes . . .
O8 C20 C21 123.2(4) yes . . .
O8 C20 C25 116.2(4) yes . . .
C21 C20 C25 120.6(5) yes . . .
C20 C21 C22 117.9(5) yes . . .
C21 C22 C23 122.1(6) yes . . .
C22 C23 C24 118.8(5) yes . . .
C23 C24 C25 120.1(5) yes . . .
O1 C25 C20 115.1(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 120.4(5) yes . . .
O1 C26 C27 106.4(4) yes . . .
O2 C27 C26 107.6(4) yes . . .
O2 C28 C29 107.7(4) yes . . .
O3 C29 C28 108.8(4) yes . . .
O3 C30 C31 112.3(4) yes . . .
O4 C31 C30 105.2(4) yes . . .
O4 C32 C33 123.9(4) yes . . .
O4 C32 C37 114.5(5) yes . . .
C33 C32 C37 121.6(5) yes . . .
C32 C33 C34 118.5(5) yes . . .
C33 C34 C35 120.9(6) yes . . .
C34 C35 C36 120.4(5) yes . . .
C35 C36 C37 120.4(5) yes . . .
O5 C37 C32 116.2(5) yes . . .
O5 C37 C36 125.4(5) yes . . .
C32 C37 C36 118.3(5) yes . . .
O5 C38 C39 105.7(5) yes . . .
O6 C39 C38 106.0(5) yes . . .
O6 C40 C41 113.2(5) yes . . .
O7 C41 C40 111.5(5) yes . . .
O7 C42 C43 110.9(4) yes . . .
O8 C43 C42 107.5(4) yes . . .
C8 N1 H1A 109.140 no . . .
C8 N1 H1B 109.140 no . . .
C9 N1 H1A 110.113 no . . .
C9 N1 H1B 110.113 no . . .
H1A N1 H1B 109.488 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.443 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 119.134 no . . .
C4 C3 H3 119.134 no . . .
C3 C4 H4 120.409 no . . .
C5 C4 H4 120.409 no . . .
C5 C6 H6 119.902 no . . .
C7 C6 H6 119.902 no . . .
C2 C7 H7 119.530 no . . .
C6 C7 H7 119.530 no . . .
N1 C8 H8A 108.632 no . . .
N1 C8 H8B 108.632 no . . .
C5 C8 H8A 109.315 no . . .
C5 C8 H8B 109.315 no . . .
H8A C8 H8B 109.495 no . . .
N1 C9 H9A 109.608 no . . .
N1 C9 H9B 109.608 no . . .
C10 C9 H9A 108.238 no . . .
C10 C9 H9B 108.237 no . . .
H9A C9 H9B 109.478 no . . .
Fe1 C11 H11 125.756 no . . .
C10 C11 H11 125.756 no . . .
C12 C11 H11 125.755 no . . .
Fe1 C12 H12 126.137 no . . .
C11 C12 H12 126.138 no . . .
C13 C12 H12 126.137 no . . .
Fe1 C13 H13 125.490 no . . .
C12 C13 H13 125.489 no . . .
C14 C13 H13 125.492 no . . .
Fe1 C14 H14 126.638 no . . .
C10 C14 H14 126.638 no . . .
C13 C14 H14 126.636 no . . .
Fe1 C15 H15 125.960 no . . .
C16 C15 H15 125.960 no . . .
C19 C15 H15 125.960 no . . .
Fe1 C16 H16 125.852 no . . .
C15 C16 H16 125.852 no . . .
C17 C16 H16 125.853 no . . .
Fe1 C17 H17 126.348 no . . .
C16 C17 H17 126.349 no . . .
C18 C17 H17 126.348 no . . .
Fe1 C18 H18 126.421 no . . .
C17 C18 H18 126.422 no . . .
C19 C18 H18 126.421 no . . .
Fe1 C19 H19 125.406 no . . .
C15 C19 H19 125.406 no . . .
C18 C19 H19 125.406 no . . .
C20 C21 H21 121.028 no . . .
C22 C21 H21 121.033 no . . .
C21 C22 H22 118.924 no . . .
C23 C22 H22 118.928 no . . .
C22 C23 H23 120.619 no . . .
C24 C23 H23 120.619 no . . .
C23 C24 H24 119.944 no . . .
C25 C24 H24 119.944 no . . .
O1 C26 H26A 107.736 no . . .
O1 C26 H26B 107.736 no . . .
C27 C26 H26A 112.759 no . . .
C27 C26 H26B 112.759 no . . .
H26A C26 H26B 109.161 no . . .
O2 C27 H27A 107.422 no . . .
O2 C27 H27B 107.422 no . . .
C26 C27 H27A 112.477 no . . .
C26 C27 H27B 112.478 no . . .
H27A C27 H27B 109.165 no . . .
O2 C28 H28A 108.013 no . . .
O2 C28 H28B 108.013 no . . .
C29 C28 H28A 111.813 no . . .
C29 C28 H28B 111.813 no . . .
H28A C28 H28B 109.311 no . . .
O3 C29 H29A 107.917 no . . .
O3 C29 H29B 107.917 no . . .
C28 C29 H29A 111.375 no . . .
C28 C29 H29B 111.376 no . . .
H29A C29 H29B 109.347 no . . .
O3 C30 H30A 106.589 no . . .
O3 C30 H30B 106.589 no . . .
C31 C30 H30A 110.920 no . . .
C31 C30 H30B 110.921 no . . .
H30A C30 H30B 109.277 no . . .
O4 C31 H31A 108.838 no . . .
O4 C31 H31B 108.838 no . . .
C30 C31 H31A 112.204 no . . .
C30 C31 H31B 112.204 no . . .
H31A C31 H31B 109.344 no . . .
C32 C33 H33 120.770 no . . .
C34 C33 H33 120.770 no . . .
C33 C34 H34 119.566 no . . .
C35 C34 H34 119.566 no . . .
C34 C35 H35 119.810 no . . .
C36 C35 H35 119.811 no . . .
C35 C36 H36 119.814 no . . .
C37 C36 H36 119.815 no . . .
O5 C38 H38A 108.249 no . . .
O5 C38 H38B 108.250 no . . .
C39 C38 H38A 112.574 no . . .
C39 C38 H38B 112.573 no . . .
H38A C38 H38B 109.244 no . . .
O6 C39 H39A 107.957 no . . .
O6 C39 H39B 107.956 no . . .
C38 C39 H39A 112.754 no . . .
C38 C39 H39B 112.755 no . . .
H39A C39 H39B 109.187 no . . .
O6 C40 H40A 105.280 no . . .
O6 C40 H40B 105.281 no . . .
C41 C40 H40A 111.805 no . . .
C41 C40 H40B 111.805 no . . .
H40A C40 H40B 109.003 no . . .
O7 C41 H41A 106.660 no . . .
O7 C41 H41B 106.658 no . . .
C40 C41 H41A 111.282 no . . .
C40 C41 H41B 111.279 no . . .
H41A C41 H41B 109.235 no . . .
O7 C42 H42A 106.837 no . . .
O7 C42 H42B 106.837 no . . .
C43 C42 H42A 111.407 no . . .
C43 C42 H42B 111.400 no . . .
H42A C42 H42B 109.244 no . . .
O8 C43 H43A 107.919 no . . .
O8 C43 H43B 107.913 no . . .
C42 C43 H43A 112.038 no . . .
C42 C43 H43B 112.031 no . . .
H43A C43 H43B 109.269 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 . . . 3.063(5) 0.970 2.157 154.8 no
N1 H1A O3 . . . 2.963(5) 0.970 2.265 128.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_131120fkc260i-1
_database_code_depnum_ccdc_archive 'CCDC 2075186'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 As0.72 F6 Fe N O8 P0.28'
_chemical_formula_moiety         'C43 H54 As0.72 F6 Fe N O8 P0.28'
_chemical_formula_weight         945.36
_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                   10.1710(17)
_cell_length_b                   11.182(2)
_cell_length_c                   19.436(4)
_cell_angle_alpha                86.772(5)
_cell_angle_beta                 77.689(5)
_cell_angle_gamma                88.611(5)
_cell_volume                     2156.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6688
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             981.92
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.821

#==============================================================================
# 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            17669
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_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             9469
_reflns_number_gt                7554
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2750
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9469
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1573P)²+7.5019P] 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         2.490
_refine_diff_density_min         -2.070
_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)
;
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)
;
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)
;
As As 0.0499 2.0058
;
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
As1 As 1.05744(16) -0.23797(13) 0.75393(9) 0.0245(9) Uani 0.724(6) 2 d . . .
Fe1 Fe 0.68211(7) 0.12945(6) 0.56895(4) 0.0286(3) Uani 1.0 2 d . . .
P1 P 1.0503(9) -0.2379(8) 0.7578(5) 0.022(5) Uani 0.276(6) 2 d . . .
F1 F 0.9845(4) -0.1257(4) 0.7135(2) 0.0484(9) Uani 1.0 2 d . . .
F2 F 1.0536(4) -0.1500(4) 0.82351(19) 0.0448(9) Uani 1.0 2 d . . .
F3 F 0.9019(4) -0.2901(3) 0.79448(18) 0.0403(8) Uani 1.0 2 d . . .
F4 F 1.2099(4) -0.1851(3) 0.71531(17) 0.0386(8) Uani 1.0 2 d . . .
F5 F 1.1284(4) -0.3501(4) 0.7956(2) 0.0490(9) Uani 1.0 2 d . . .
F6 F 1.0595(4) -0.3257(3) 0.68672(18) 0.0420(8) Uani 1.0 2 d . . .
O1 O 0.8960(4) 0.3149(3) 0.79564(18) 0.0293(7) Uani 1.0 2 d . . .
O2 O 0.7739(4) 0.4525(4) 0.6918(2) 0.0402(9) Uani 1.0 2 d . . .
O3 O 0.5419(4) 0.5458(4) 0.6490(3) 0.0430(9) Uani 1.0 2 d . . .
O4 O 0.3131(4) 0.3988(4) 0.6465(2) 0.0395(9) Uani 1.0 2 d . . .
O5 O 0.2311(4) 0.2039(3) 0.71868(18) 0.0301(7) Uani 1.0 2 d . . .
O6 O 0.3556(4) 0.0727(3) 0.82394(18) 0.0315(7) Uani 1.0 2 d . . .
O7 O 0.5838(4) -0.0229(3) 0.85840(18) 0.0300(7) Uani 1.0 2 d . . .
O8 O 0.8107(4) 0.1213(3) 0.86838(18) 0.0341(8) Uani 1.0 2 d . . .
N1 N 0.5918(4) 0.2312(4) 0.7880(2) 0.0246(8) Uani 1.0 2 d . . .
C1 C 0.6715(6) 0.3824(6) 1.0964(4) 0.0424(13) Uani 1.0 2 d . . .
C2 C 0.6313(5) 0.3701(5) 1.0266(3) 0.0336(10) Uani 1.0 2 d . . .
C3 C 0.5537(6) 0.2730(5) 1.0168(3) 0.0353(11) Uani 1.0 2 d . . .
C4 C 0.5153(5) 0.2616(5) 0.9533(3) 0.0309(10) Uani 1.0 2 d . . .
C5 C 0.5560(5) 0.3458(5) 0.8971(3) 0.0260(9) Uani 1.0 2 d . . .
C6 C 0.6337(5) 0.4417(5) 0.9061(3) 0.0303(10) Uani 1.0 2 d . . .
C7 C 0.6702(5) 0.4536(5) 0.9703(3) 0.0329(10) Uani 1.0 2 d . . .
C8 C 0.5154(5) 0.3326(5) 0.8277(3) 0.0313(10) Uani 1.0 2 d . . .
C9 C 0.5682(5) 0.2371(4) 0.7137(3) 0.0267(9) Uani 1.0 2 d . . .
C10 C 0.6228(5) 0.1281(4) 0.6749(3) 0.0247(9) Uani 1.0 2 d . . .
C11 C 0.7612(5) 0.0914(5) 0.6563(3) 0.0297(10) Uani 1.0 2 d . . .
C12 C 0.7692(5) -0.0127(5) 0.6163(3) 0.0341(10) Uani 1.0 2 d . . .
C13 C 0.6347(6) -0.0415(5) 0.6107(3) 0.0363(11) Uani 1.0 2 d . . .
C14 C 0.5442(5) 0.0452(5) 0.6473(3) 0.0298(10) Uani 1.0 2 d . . .
C15 C 0.6393(6) 0.2990(6) 0.5354(3) 0.0417(12) Uani 1.0 2 d . . .
C16 C 0.7814(6) 0.2763(6) 0.5150(4) 0.0413(13) Uani 1.0 2 d . . .
C17 C 0.7984(6) 0.1757(6) 0.4707(3) 0.0437(12) Uani 1.0 2 d . . .
C18 C 0.6682(6) 0.1369(6) 0.4644(3) 0.0408(12) Uani 1.0 2 d . . .
C19 C 0.5699(7) 0.2144(6) 0.5046(4) 0.0482(13) Uani 1.0 2 d . . .
C20 C 0.8833(5) 0.1947(5) 0.9001(3) 0.0319(10) Uani 1.0 2 d . . .
C21 C 0.9124(6) 0.1713(5) 0.9664(3) 0.0384(12) Uani 1.0 2 d . . .
C22 C 0.9882(6) 0.2520(6) 0.9936(3) 0.0404(12) Uani 1.0 2 d . . .
C23 C 1.0346(6) 0.3560(6) 0.9542(3) 0.0407(12) Uani 1.0 2 d . . .
C24 C 1.0073(6) 0.3811(5) 0.8871(3) 0.0388(11) Uani 1.0 2 d . . .
C25 C 0.9301(5) 0.3002(5) 0.8602(3) 0.0319(10) Uani 1.0 2 d . . .
C26 C 0.9589(5) 0.4140(5) 0.7510(3) 0.0343(10) Uani 1.0 2 d . . .
C27 C 0.9114(5) 0.4129(5) 0.6823(3) 0.0317(11) Uani 1.0 2 d . . .
C28 C 0.7600(7) 0.5746(6) 0.6706(4) 0.0448(13) Uani 1.0 2 d . . .
C29 C 0.6174(7) 0.6141(6) 0.6849(4) 0.0449(14) Uani 1.0 2 d . . .
C30 C 0.4051(6) 0.5871(6) 0.6586(4) 0.0437(13) Uani 1.0 2 d . . .
C31 C 0.3377(6) 0.5165(5) 0.6128(3) 0.0435(12) Uani 1.0 2 d . . .
C32 C 0.2474(5) 0.3223(5) 0.6136(3) 0.0316(10) Uani 1.0 2 d . . .
C33 C 0.2211(6) 0.3431(5) 0.5460(3) 0.0393(12) Uani 1.0 2 d . . .
C34 C 0.1520(6) 0.2589(6) 0.5175(4) 0.0463(13) Uani 1.0 2 d . . .
C35 C 0.1099(6) 0.1530(5) 0.5556(3) 0.0365(12) Uani 1.0 2 d . . .
C36 C 0.1347(5) 0.1304(5) 0.6240(3) 0.0333(10) Uani 1.0 2 d . . .
C37 C 0.2032(5) 0.2151(5) 0.6526(3) 0.0280(9) Uani 1.0 2 d . . .
C38 C 0.1696(5) 0.1046(5) 0.7635(3) 0.0290(10) Uani 1.0 2 d . . .
C39 C 0.2168(5) 0.1097(5) 0.8318(3) 0.0305(10) Uani 1.0 2 d . . .
C40 C 0.3694(6) -0.0539(5) 0.8337(3) 0.0345(11) Uani 1.0 2 d . . .
C41 C 0.5165(5) -0.0881(5) 0.8155(3) 0.0330(10) Uani 1.0 2 d . . .
C42 C 0.7185(6) -0.0666(5) 0.8537(3) 0.0357(11) Uani 1.0 2 d . . .
C43 C 0.7826(6) 0.0045(5) 0.9022(3) 0.0384(11) Uani 1.0 2 d . . .
H1A H 0.6871 0.2385 0.7866 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.5602 0.1552 0.8116 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.6365 0.4566 1.1159 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.6357 0.3169 1.1285 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.7679 0.3814 1.0893 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.5277 0.2156 1.0534 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.4621 0.1977 0.9479 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.6615 0.4980 0.8691 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.7216 0.5186 0.9758 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5341 0.4067 0.7992 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4198 0.3167 0.8367 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.4723 0.2431 0.7155 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.6124 0.3072 0.6881 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.8374 0.1318 0.6682 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.8518 -0.0558 0.5953 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.6098 -0.1078 0.5854 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.4463 0.0479 0.6522 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.5969 0.3623 0.5658 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.8529 0.3208 0.5286 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.8846 0.1383 0.4495 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.6498 0.0696 0.4378 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.4721 0.2096 0.5101 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.8813 0.1017 0.9927 0.0127 Uiso 1.0 2 calc R . .
H22 H 1.0077 0.2363 1.0379 0.0127 Uiso 1.0 2 calc R . .
H23 H 1.0845 0.4097 0.9727 0.0127 Uiso 1.0 2 calc R . .
H24 H 1.0398 0.4503 0.8608 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.9325 0.4871 0.7752 0.0127 Uiso 1.0 2 calc R . .
H26B H 1.0557 0.4031 0.7441 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.9156 0.3329 0.6650 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.9636 0.4665 0.6463 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.8115 0.6204 0.6964 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.7997 0.5830 0.6206 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6084 0.6971 0.6690 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.5765 0.6044 0.7347 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.3632 0.5749 0.7081 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.4057 0.6721 0.6454 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.3945 0.5082 0.5664 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.2521 0.5523 0.6079 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.2500 0.4135 0.5200 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.1340 0.2738 0.4729 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.0652 0.0966 0.5360 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.1057 0.0598 0.6497 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.0726 0.1136 0.7702 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.1980 0.0312 0.7400 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.1648 0.0567 0.8682 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.2102 0.1907 0.8478 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.3292 -0.0754 0.8826 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3187 -0.0902 0.8035 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.5571 -0.0671 0.7666 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.5316 -0.1728 0.8253 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.7132 -0.1513 0.8675 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.7647 -0.0564 0.8047 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.8670 -0.0308 0.9093 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.7230 0.0146 0.9477 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
As1 F1 1.685(5) yes . .
As1 F2 1.710(5) yes . .
As1 F3 1.710(4) yes . .
As1 F4 1.678(4) yes . .
As1 F5 1.686(5) yes . .
As1 F6 1.674(4) yes . .
Fe1 C10 2.017(5) yes . .
Fe1 C11 2.049(6) yes . .
Fe1 C12 2.067(6) yes . .
Fe1 C13 2.061(6) yes . .
Fe1 C14 2.041(5) yes . .
Fe1 C15 2.038(6) yes . .
Fe1 C16 2.062(6) yes . .
Fe1 C17 2.066(6) yes . .
Fe1 C18 2.063(7) yes . .
Fe1 C19 2.047(7) yes . .
P1 F1 1.689(10) yes . .
P1 F2 1.661(10) yes . .
P1 F3 1.632(9) yes . .
P1 F4 1.757(9) yes . .
P1 F5 1.685(10) yes . .
P1 F6 1.725(10) yes . .
O1 C25 1.373(7) yes . .
O1 C26 1.442(6) yes . .
O2 C27 1.434(7) yes . .
O2 C28 1.415(8) yes . .
O3 C29 1.406(9) yes . .
O3 C30 1.432(8) yes . .
O4 C31 1.440(7) yes . .
O4 C32 1.364(7) yes . .
O5 C37 1.372(7) yes . .
O5 C38 1.440(6) yes . .
O6 C39 1.440(6) yes . .
O6 C40 1.426(7) yes . .
O7 C41 1.426(7) yes . .
O7 C42 1.430(7) yes . .
O8 C20 1.372(7) yes . .
O8 C43 1.436(7) yes . .
N1 C8 1.511(6) yes . .
N1 C9 1.511(7) yes . .
C1 C2 1.513(9) yes . .
C2 C3 1.402(8) yes . .
C2 C7 1.394(7) yes . .
C3 C4 1.386(9) yes . .
C4 C5 1.400(7) yes . .
C5 C6 1.388(8) yes . .
C5 C8 1.508(8) yes . .
C6 C7 1.390(8) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.436(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.440(8) yes . .
C13 C14 1.431(7) yes . .
C15 C16 1.434(9) yes . .
C15 C19 1.424(10) yes . .
C16 C17 1.440(9) yes . .
C17 C18 1.435(9) yes . .
C18 C19 1.435(9) yes . .
C20 C21 1.392(8) yes . .
C20 C25 1.409(7) yes . .
C21 C22 1.396(9) yes . .
C22 C23 1.390(8) yes . .
C23 C24 1.402(9) yes . .
C24 C25 1.403(8) yes . .
C26 C27 1.514(8) yes . .
C28 C29 1.479(9) yes . .
C30 C31 1.500(10) yes . .
C32 C33 1.402(9) yes . .
C32 C37 1.412(7) yes . .
C33 C34 1.394(9) yes . .
C34 C35 1.386(8) yes . .
C35 C36 1.414(9) yes . .
C36 C37 1.395(8) yes . .
C38 C39 1.509(8) yes . .
C40 C41 1.507(7) yes . .
C42 C43 1.522(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 As1 F2 89.5(2) yes . . .
F1 As1 F3 89.88(19) yes . . .
F1 As1 F4 90.03(19) yes . . .
F1 As1 F5 179.1(2) yes . . .
F1 As1 F6 91.0(2) yes . . .
F2 As1 F3 88.96(19) yes . . .
F2 As1 F4 90.00(19) yes . . .
F2 As1 F5 89.9(2) yes . . .
F2 As1 F6 179.03(19) yes . . .
F3 As1 F4 179.0(2) yes . . .
F3 As1 F5 89.37(19) yes . . .
F3 As1 F6 90.20(19) yes . . .
F4 As1 F5 90.70(19) yes . . .
F4 As1 F6 90.84(18) yes . . .
F5 As1 F6 89.6(2) yes . . .
C10 Fe1 C11 41.25(18) yes . . .
C10 Fe1 C12 69.02(19) yes . . .
C10 Fe1 C13 69.1(2) yes . . .
C10 Fe1 C14 41.4(2) yes . . .
C10 Fe1 C15 104.4(2) yes . . .
C10 Fe1 C16 119.5(3) yes . . .
C10 Fe1 C17 156.9(3) yes . . .
C10 Fe1 C18 159.1(3) yes . . .
C10 Fe1 C19 121.3(2) yes . . .
C11 Fe1 C12 40.6(2) yes . . .
C11 Fe1 C13 68.7(3) yes . . .
C11 Fe1 C14 69.3(2) yes . . .
C11 Fe1 C15 123.3(3) yes . . .
C11 Fe1 C16 107.6(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 158.7(2) yes . . .
C11 Fe1 C19 159.3(3) yes . . .
C12 Fe1 C13 40.8(3) yes . . .
C12 Fe1 C14 68.9(2) yes . . .
C12 Fe1 C15 161.5(3) yes . . .
C12 Fe1 C16 126.0(3) yes . . .
C12 Fe1 C17 110.5(3) yes . . .
C12 Fe1 C18 123.4(3) yes . . .
C12 Fe1 C19 157.4(3) yes . . .
C13 Fe1 C14 40.8(2) yes . . .
C13 Fe1 C15 154.7(3) yes . . .
C13 Fe1 C16 163.4(3) yes . . .
C13 Fe1 C17 126.6(3) yes . . .
C13 Fe1 C18 108.2(3) yes . . .
C13 Fe1 C19 120.3(3) yes . . .
C14 Fe1 C15 118.3(2) yes . . .
C14 Fe1 C16 154.6(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.1(3) yes . . .
C14 Fe1 C19 104.6(3) yes . . .
C15 Fe1 C16 41.0(3) yes . . .
C15 Fe1 C17 68.4(3) yes . . .
C15 Fe1 C18 68.7(3) yes . . .
C15 Fe1 C19 40.8(3) yes . . .
C16 Fe1 C17 40.8(3) yes . . .
C16 Fe1 C18 69.1(3) yes . . .
C16 Fe1 C19 69.0(3) yes . . .
C17 Fe1 C18 40.7(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 40.9(3) yes . . .
F1 P1 F2 91.0(5) yes . . .
F1 P1 F3 92.5(5) yes . . .
F1 P1 F4 87.3(5) yes . . .
F1 P1 F5 174.6(6) yes . . .
F1 P1 F6 89.1(5) yes . . .
F2 P1 F3 93.4(5) yes . . .
F2 P1 F4 89.0(5) yes . . .
F2 P1 F5 91.6(5) yes . . .
F2 P1 F6 175.5(6) yes . . .
F3 P1 F4 177.6(7) yes . . .
F3 P1 F5 92.1(5) yes . . .
F3 P1 F6 91.1(5) yes . . .
F4 P1 F5 88.1(5) yes . . .
F4 P1 F6 86.6(4) yes . . .
F5 P1 F6 87.9(5) yes . . .
C25 O1 C26 115.4(4) yes . . .
C27 O2 C28 113.2(4) yes . . .
C29 O3 C30 112.0(5) yes . . .
C31 O4 C32 115.9(5) yes . . .
C37 O5 C38 116.1(4) yes . . .
C39 O6 C40 111.9(4) yes . . .
C41 O7 C42 110.8(4) yes . . .
C20 O8 C43 115.8(4) yes . . .
C8 N1 C9 109.2(4) yes . . .
C1 C2 C3 120.4(5) yes . . .
C1 C2 C7 121.5(5) yes . . .
C3 C2 C7 118.1(5) yes . . .
C2 C3 C4 120.8(5) yes . . .
C3 C4 C5 120.4(5) yes . . .
C4 C5 C6 119.2(5) yes . . .
C4 C5 C8 120.4(5) yes . . .
C6 C5 C8 120.4(5) yes . . .
C5 C6 C7 120.1(5) yes . . .
C2 C7 C6 121.4(5) yes . . .
N1 C8 C5 111.4(4) yes . . .
N1 C9 C10 112.0(4) yes . . .
Fe1 C10 C9 123.1(4) yes . . .
Fe1 C10 C11 70.6(3) yes . . .
Fe1 C10 C14 70.2(3) yes . . .
C9 C10 C11 126.5(5) yes . . .
C9 C10 C14 125.2(4) yes . . .
C11 C10 C14 108.3(4) yes . . .
Fe1 C11 C10 68.2(3) yes . . .
Fe1 C11 C12 70.4(3) yes . . .
C10 C11 C12 108.0(5) yes . . .
Fe1 C12 C11 69.0(3) yes . . .
Fe1 C12 C13 69.4(3) yes . . .
C11 C12 C13 108.0(5) yes . . .
Fe1 C13 C12 69.8(3) yes . . .
Fe1 C13 C14 68.8(3) yes . . .
C12 C13 C14 108.1(5) yes . . .
Fe1 C14 C10 68.4(3) yes . . .
Fe1 C14 C13 70.3(3) yes . . .
C10 C14 C13 107.7(5) yes . . .
Fe1 C15 C16 70.4(4) yes . . .
Fe1 C15 C19 69.9(4) yes . . .
C16 C15 C19 109.1(6) yes . . .
Fe1 C16 C15 68.6(4) yes . . .
Fe1 C16 C17 69.7(4) yes . . .
C15 C16 C17 106.7(6) yes . . .
Fe1 C17 C16 69.4(4) yes . . .
Fe1 C17 C18 69.6(4) yes . . .
C16 C17 C18 108.8(5) yes . . .
Fe1 C18 C17 69.8(4) yes . . .
Fe1 C18 C19 68.9(4) yes . . .
C17 C18 C19 107.4(6) yes . . .
Fe1 C19 C15 69.3(4) yes . . .
Fe1 C19 C18 70.2(4) yes . . .
C15 C19 C18 108.1(6) yes . . .
O8 C20 C21 124.9(5) yes . . .
O8 C20 C25 115.0(5) yes . . .
C21 C20 C25 120.1(5) yes . . .
C20 C21 C22 120.1(5) yes . . .
C21 C22 C23 119.8(6) yes . . .
C22 C23 C24 121.1(6) yes . . .
C23 C24 C25 118.9(5) yes . . .
O1 C25 C20 115.5(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 120.0(5) yes . . .
O1 C26 C27 107.2(5) yes . . .
O2 C27 C26 110.7(4) yes . . .
O2 C28 C29 111.7(5) yes . . .
O3 C29 C28 110.9(6) yes . . .
O3 C30 C31 107.5(5) yes . . .
O4 C31 C30 107.3(5) yes . . .
O4 C32 C33 125.2(5) yes . . .
O4 C32 C37 115.6(5) yes . . .
C33 C32 C37 119.2(5) yes . . .
C32 C33 C34 120.4(5) yes . . .
C33 C34 C35 120.2(6) yes . . .
C34 C35 C36 120.3(6) yes . . .
C35 C36 C37 119.4(5) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 124.6(5) yes . . .
C32 C37 C36 120.4(5) yes . . .
O5 C38 C39 106.3(4) yes . . .
O6 C39 C38 111.7(4) yes . . .
O6 C40 C41 109.2(4) yes . . .
O7 C41 C40 107.6(4) yes . . .
O7 C42 C43 108.0(4) yes . . .
O8 C43 C42 107.0(5) yes . . .
C8 N1 H1A 109.551 no . . .
C8 N1 H1B 109.551 no . . .
C9 N1 H1A 109.536 no . . .
C9 N1 H1B 109.537 no . . .
H1A N1 H1B 109.500 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.443 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.442 no . . .
C2 C3 H3 119.600 no . . .
C4 C3 H3 119.601 no . . .
C3 C4 H4 119.804 no . . .
C5 C4 H4 119.803 no . . .
C5 C6 H6 119.944 no . . .
C7 C6 H6 119.943 no . . .
C2 C7 H7 119.308 no . . .
C6 C7 H7 119.308 no . . .
N1 C8 H8A 109.076 no . . .
N1 C8 H8B 109.076 no . . .
C5 C8 H8A 108.885 no . . .
C5 C8 H8B 108.885 no . . .
H8A C8 H8B 109.500 no . . .
N1 C9 H9A 109.112 no . . .
N1 C9 H9B 109.112 no . . .
C10 C9 H9A 108.571 no . . .
C10 C9 H9B 108.571 no . . .
H9A C9 H9B 109.496 no . . .
Fe1 C11 H11 125.989 no . . .
C10 C11 H11 125.990 no . . .
C12 C11 H11 125.989 no . . .
Fe1 C12 H12 126.013 no . . .
C11 C12 H12 126.012 no . . .
C13 C12 H12 126.012 no . . .
Fe1 C13 H13 125.957 no . . .
C12 C13 H13 125.957 no . . .
C14 C13 H13 125.957 no . . .
Fe1 C14 H14 126.149 no . . .
C10 C14 H14 126.150 no . . .
C13 C14 H14 126.149 no . . .
Fe1 C15 H15 125.473 no . . .
C16 C15 H15 125.473 no . . .
C19 C15 H15 125.473 no . . .
Fe1 C16 H16 126.651 no . . .
C15 C16 H16 126.651 no . . .
C17 C16 H16 126.651 no . . .
Fe1 C17 H17 125.591 no . . .
C16 C17 H17 125.590 no . . .
C18 C17 H17 125.595 no . . .
Fe1 C18 H18 126.320 no . . .
C17 C18 H18 126.305 no . . .
C19 C18 H18 126.308 no . . .
Fe1 C19 H19 125.963 no . . .
C15 C19 H19 125.962 no . . .
C18 C19 H19 125.966 no . . .
C20 C21 H21 119.935 no . . .
C22 C21 H21 119.935 no . . .
C21 C22 H22 120.107 no . . .
C23 C22 H22 120.107 no . . .
C22 C23 H23 119.451 no . . .
C24 C23 H23 119.451 no . . .
C23 C24 H24 120.532 no . . .
C25 C24 H24 120.531 no . . .
O1 C26 H26A 108.057 no . . .
O1 C26 H26B 108.057 no . . .
C27 C26 H26A 112.023 no . . .
C27 C26 H26B 112.024 no . . .
H26A C26 H26B 109.291 no . . .
O2 C27 H27A 106.809 no . . .
O2 C27 H27B 106.809 no . . .
C26 C27 H27A 111.542 no . . .
C26 C27 H27B 111.542 no . . .
H27A C27 H27B 109.225 no . . .
O2 C28 H28A 106.971 no . . .
O2 C28 H28B 106.971 no . . .
C29 C28 H28A 110.837 no . . .
C29 C28 H28B 110.837 no . . .
H28A C28 H28B 109.320 no . . .
O3 C29 H29A 106.922 no . . .
O3 C29 H29B 106.922 no . . .
C28 C29 H29A 111.302 no . . .
C28 C29 H29B 111.301 no . . .
H29A C29 H29B 109.265 no . . .
O3 C30 H30A 108.052 no . . .
O3 C30 H30B 108.052 no . . .
C31 C30 H30A 111.860 no . . .
C31 C30 H30B 111.860 no . . .
H30A C30 H30B 109.310 no . . .
O4 C31 H31A 108.357 no . . .
O4 C31 H31B 108.356 no . . .
C30 C31 H31A 111.688 no . . .
C30 C31 H31B 111.688 no . . .
H31A C31 H31B 109.354 no . . .
C32 C33 H33 119.778 no . . .
C34 C33 H33 119.782 no . . .
C33 C34 H34 119.877 no . . .
C35 C34 H34 119.877 no . . .
C34 C35 H35 119.839 no . . .
C36 C35 H35 119.840 no . . .
C35 C36 H36 120.318 no . . .
C37 C36 H36 120.318 no . . .
O5 C38 H38A 108.390 no . . .
O5 C38 H38B 108.390 no . . .
C39 C38 H38A 112.155 no . . .
C39 C38 H38B 112.155 no . . .
H38A C38 H38B 109.309 no . . .
O6 C39 H39A 106.853 no . . .
O6 C39 H39B 106.853 no . . .
C38 C39 H39A 111.001 no . . .
C38 C39 H39B 111.000 no . . .
H39A C39 H39B 109.293 no . . .
O6 C40 H40A 107.217 no . . .
O6 C40 H40B 107.218 no . . .
C41 C40 H40A 111.883 no . . .
C41 C40 H40B 111.884 no . . .
H40A C40 H40B 109.225 no . . .
O7 C41 H41A 107.701 no . . .
O7 C41 H41B 107.701 no . . .
C40 C41 H41A 112.205 no . . .
C40 C41 H41B 112.205 no . . .
H41A C41 H41B 109.234 no . . .
O7 C42 H42A 107.278 no . . .
O7 C42 H42B 107.278 no . . .
C43 C42 H42A 112.454 no . . .
C43 C42 H42B 112.454 no . . .
H42A C42 H42B 109.152 no . . .
O8 C43 H43A 107.744 no . . .
O8 C43 H43B 107.744 no . . .
C42 C43 H43A 112.474 no . . .
C42 C43 H43B 112.475 no . . .
H43A C43 H43B 109.203 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O6 . . . 2.958(5) 0.970 2.257 128.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_130704fkc241b-1
_database_code_depnum_ccdc_archive 'CCDC 2075194'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.84 Sb0.16'
_chemical_formula_moiety         'C43 H54 F6 Fe N O8 P0.84 Sb0.16'
_chemical_formula_weight         928.24
_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                   10.170(3)
_cell_length_b                   11.106(4)
_cell_length_c                   19.439(6)
_cell_angle_alpha                86.836(9)
_cell_angle_beta                 77.378(6)
_cell_angle_gamma                88.730(9)
_cell_volume                     2139.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5118
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             967.52
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# 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            16936
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_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             9383
_reflns_number_gt                6282
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2780
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9383
_refine_ls_number_parameters     511
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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         1.680
_refine_diff_density_min         -0.770
_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)
;
Fe Fe 0.3463 0.8444
;
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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
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
Sb1 Sb -0.0521(6) -0.2626(5) 0.2435(3) 0.025(2) Uani 0.160(3) 2 d . . .
Fe1 Fe 0.31662(7) 0.37025(7) 0.43128(4) 0.0276(3) Uani 1.0 2 d . . .
P1 P -0.0624(4) -0.2607(4) 0.2481(2) 0.0253(16) Uani 0.840(3) 2 d . . .
F1 F -0.1281(4) -0.1537(4) 0.20454(19) 0.0507(9) Uani 1.0 2 d . . .
F2 F -0.0537(4) -0.3495(3) 0.17812(18) 0.0465(9) Uani 1.0 2 d . . .
F3 F -0.2059(4) -0.3133(3) 0.28389(17) 0.0425(8) Uani 1.0 2 d . . .
F4 F 0.0142(4) -0.3709(3) 0.28560(18) 0.0477(9) Uani 1.0 2 d . . .
F5 F -0.0594(4) -0.1761(3) 0.31058(18) 0.0470(9) Uani 1.0 2 d . . .
F6 F 0.0930(4) -0.2112(3) 0.20581(17) 0.0417(8) Uani 1.0 2 d . . .
O1 O 0.1895(4) 0.3821(3) 0.13196(18) 0.0305(9) Uani 1.0 2 d . . .
O2 O 0.4170(4) 0.5248(3) 0.14242(18) 0.0267(8) Uani 1.0 2 d . . .
O3 O 0.6448(4) 0.4286(3) 0.17548(18) 0.0275(8) Uani 1.0 2 d . . .
O4 O 0.7692(4) 0.2958(4) 0.28043(18) 0.0308(9) Uani 1.0 2 d . . .
O5 O 0.6855(4) 0.0997(4) 0.3530(2) 0.0380(10) Uani 1.0 2 d . . .
O6 O 0.4567(5) -0.0478(4) 0.3500(3) 0.0489(12) Uani 1.0 2 d . . .
O7 O 0.2247(4) 0.0467(3) 0.3086(2) 0.0340(9) Uani 1.0 2 d . . .
O8 O 0.1041(4) 0.1851(3) 0.20417(18) 0.0272(8) Uani 1.0 2 d . . .
N1 N 0.4078(4) 0.2692(4) 0.2115(2) 0.0229(9) Uani 1.0 2 d . . .
C1 C 0.3275(6) 0.1145(6) -0.0972(3) 0.0400(14) Uani 1.0 2 d . . .
C2 C 0.3688(6) 0.1288(5) -0.0268(3) 0.0294(12) Uani 1.0 2 d . . .
C3 C 0.3289(6) 0.0443(5) 0.0295(3) 0.0291(12) Uani 1.0 2 d . . .
C4 C 0.3653(5) 0.0558(5) 0.0941(3) 0.0273(11) Uani 1.0 2 d . . .
C5 C 0.4434(6) 0.1543(5) 0.1024(3) 0.0252(11) Uani 1.0 2 d . . .
C6 C 0.4841(6) 0.2396(5) 0.0463(3) 0.0300(12) Uani 1.0 2 d . . .
C7 C 0.4438(6) 0.2263(5) -0.0172(3) 0.0282(11) Uani 1.0 2 d . . .
C8 C 0.4845(6) 0.1668(5) 0.1717(3) 0.0268(11) Uani 1.0 2 d . . .
C9 C 0.4331(6) 0.2626(5) 0.2857(3) 0.0250(11) Uani 1.0 2 d . . .
C10 C 0.3776(5) 0.3735(5) 0.3249(3) 0.0235(10) Uani 1.0 2 d . . .
C11 C 0.2382(5) 0.4085(5) 0.3443(3) 0.0264(11) Uani 1.0 2 d . . .
C12 C 0.2295(6) 0.5140(5) 0.3854(3) 0.0315(12) Uani 1.0 2 d . . .
C13 C 0.3656(6) 0.5412(5) 0.3903(3) 0.0325(12) Uani 1.0 2 d . . .
C14 C 0.4581(6) 0.4555(5) 0.3528(3) 0.0276(11) Uani 1.0 2 d . . .
C15 C 0.3572(7) 0.1986(6) 0.4639(3) 0.0399(15) Uani 1.0 2 d . . .
C16 C 0.2165(7) 0.2227(6) 0.4845(3) 0.0392(14) Uani 1.0 2 d . . .
C17 C 0.1999(6) 0.3230(6) 0.5289(3) 0.0402(15) Uani 1.0 2 d . . .
C18 C 0.3287(7) 0.3622(6) 0.5360(3) 0.0394(15) Uani 1.0 2 d . . .
C19 C 0.4283(7) 0.2840(6) 0.4954(3) 0.0431(15) Uani 1.0 2 d . . .
C20 C 0.0696(5) 0.2012(5) 0.1393(3) 0.0281(11) Uani 1.0 2 d . . .
C21 C -0.0062(6) 0.1195(6) 0.1129(3) 0.0360(13) Uani 1.0 2 d . . .
C22 C -0.0353(6) 0.1439(6) 0.0460(3) 0.0395(14) Uani 1.0 2 d . . .
C23 C 0.0132(6) 0.2510(6) 0.0062(3) 0.0421(15) Uani 1.0 2 d . . .
C24 C 0.0896(6) 0.3313(6) 0.0331(3) 0.0341(13) Uani 1.0 2 d . . .
C25 C 0.1173(5) 0.3068(5) 0.0999(3) 0.0289(12) Uani 1.0 2 d . . .
C26 C 0.2178(6) 0.4994(5) 0.0984(3) 0.0346(13) Uani 1.0 2 d . . .
C27 C 0.2819(5) 0.5695(5) 0.1470(3) 0.0325(12) Uani 1.0 2 d . . .
C28 C 0.4847(6) 0.5907(5) 0.1856(3) 0.0285(11) Uani 1.0 2 d . . .
C29 C 0.6328(6) 0.5580(5) 0.1671(3) 0.0305(12) Uani 1.0 2 d . . .
C30 C 0.7834(5) 0.3901(5) 0.1678(3) 0.0287(12) Uani 1.0 2 d . . .
C31 C 0.8310(6) 0.3961(5) 0.2362(3) 0.0273(11) Uani 1.0 2 d . . .
C32 C 0.7957(5) 0.2839(5) 0.3476(3) 0.0295(12) Uani 1.0 2 d . . .
C33 C 0.8643(6) 0.3690(5) 0.3758(3) 0.0321(12) Uani 1.0 2 d . . .
C34 C 0.8883(6) 0.3452(6) 0.4440(3) 0.0403(14) Uani 1.0 2 d . . .
C35 C 0.8450(7) 0.2396(6) 0.4818(3) 0.0424(15) Uani 1.0 2 d . . .
C36 C 0.7780(6) 0.1545(6) 0.4538(3) 0.0391(15) Uani 1.0 2 d . . .
C37 C 0.7500(5) 0.1756(5) 0.3854(3) 0.0312(12) Uani 1.0 2 d . . .
C38 C 0.6601(6) -0.0192(5) 0.3863(4) 0.0443(16) Uani 1.0 2 d . . .
C39 C 0.5950(6) -0.0898(6) 0.3385(4) 0.0486(17) Uani 1.0 2 d . . .
C40 C 0.3827(7) -0.1160(6) 0.3139(5) 0.0537(19) Uani 1.0 2 d . . .
C41 C 0.2369(6) -0.0769(6) 0.3275(4) 0.0454(16) Uani 1.0 2 d . . .
C42 C 0.0878(6) 0.0869(5) 0.3180(3) 0.0329(12) Uani 1.0 2 d . . .
C43 C 0.0405(5) 0.0851(5) 0.2490(3) 0.0283(11) Uani 1.0 2 d . . .
H1A H 0.4389 0.3457 0.1878 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3122 0.2614 0.2136 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.4067 0.1097 -0.1344 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.2762 0.0422 -0.0944 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2736 0.1827 -0.1071 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2771 -0.0209 0.0239 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3382 -0.0012 0.1311 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5373 0.3042 0.0513 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4680 0.2845 -0.0538 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5803 0.1828 0.1624 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4656 0.0921 0.2001 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3897 0.1915 0.3111 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5294 0.2569 0.2829 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1624 0.3676 0.3323 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1472 0.5578 0.4067 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3906 0.6067 0.4166 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5562 0.4527 0.3476 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.3990 0.1350 0.4332 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.1445 0.1789 0.4708 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1135 0.3606 0.5499 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3463 0.4296 0.5631 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.5262 0.2885 0.4901 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0373 0.0493 0.1392 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0863 0.0901 0.0279 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0060 0.2675 -0.0380 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1221 0.4012 0.0069 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2774 0.4895 0.0527 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1334 0.5352 0.0916 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2343 0.5589 0.1959 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2874 0.6549 0.1333 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4690 0.6759 0.1762 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4442 0.5689 0.2345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6822 0.5935 0.1981 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6735 0.5819 0.1185 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7888 0.3083 0.1523 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8362 0.4425 0.1309 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8022 0.4696 0.2601 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9280 0.3873 0.2295 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8937 0.4403 0.3502 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9340 0.4013 0.4636 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8611 0.2256 0.5269 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7510 0.0830 0.4797 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7454 -0.0545 0.3919 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6015 -0.0110 0.4325 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5955 -0.1758 0.3502 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6372 -0.0748 0.2891 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4270 -0.1056 0.2645 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3938 -0.1991 0.3299 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1931 -0.0872 0.3770 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1864 -0.1198 0.2998 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0354 0.0333 0.3544 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0845 0.1675 0.3351 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0563 0.0960 0.2558 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0674 0.0116 0.2246 0.0127 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    'Il Milione (Burla, et al., 2007)'
_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
Sb1 F1 1.657(7) yes . .
Sb1 F2 1.640(7) yes . .
Sb1 F3 1.683(6) yes . .
Sb1 F4 1.634(7) yes . .
Sb1 F5 1.650(7) yes . .
Sb1 F6 1.600(6) yes . .
Fe1 C10 2.023(5) yes . .
Fe1 C11 2.041(6) yes . .
Fe1 C12 2.063(6) yes . .
Fe1 C13 2.046(6) yes . .
Fe1 C14 2.059(5) yes . .
Fe1 C15 2.038(6) yes . .
Fe1 C16 2.054(6) yes . .
Fe1 C17 2.054(5) yes . .
Fe1 C18 2.063(6) yes . .
Fe1 C19 2.050(7) yes . .
P1 F1 1.635(6) yes . .
P1 F2 1.709(6) yes . .
P1 F3 1.582(5) yes . .
P1 F4 1.657(6) yes . .
P1 F5 1.582(6) yes . .
P1 F6 1.702(5) yes . .
O1 C25 1.382(7) yes . .
O1 C26 1.430(7) yes . .
O2 C27 1.437(7) yes . .
O2 C28 1.435(7) yes . .
O3 C29 1.442(6) yes . .
O3 C30 1.442(6) yes . .
O4 C31 1.437(6) yes . .
O4 C32 1.388(7) yes . .
O5 C37 1.341(8) yes . .
O5 C38 1.440(7) yes . .
O6 C39 1.446(8) yes . .
O6 C40 1.395(10) yes . .
O7 C41 1.411(7) yes . .
O7 C42 1.429(7) yes . .
O8 C20 1.382(7) yes . .
O8 C43 1.445(6) yes . .
N1 C8 1.515(7) yes . .
N1 C9 1.516(7) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 C2 1.535(9) yes . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C2 C3 1.398(7) yes . .
C2 C7 1.382(8) yes . .
C3 C4 1.397(8) yes . .
C3 H3 0.930 no . .
C4 C5 1.402(8) yes . .
C4 H4 0.930 no . .
C5 C6 1.401(7) yes . .
C5 C8 1.510(8) yes . .
C6 C7 1.400(8) yes . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 C10 1.518(7) yes . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 C11 1.435(7) yes . .
C10 C14 1.440(8) yes . .
C11 C12 1.445(8) yes . .
C11 H11 0.980 no . .
C12 C13 1.448(9) yes . .
C12 H12 0.980 no . .
C13 C14 1.436(7) yes . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 C16 1.422(9) yes . .
C15 C19 1.444(10) yes . .
C15 H15 0.980 no . .
C16 C17 1.430(9) yes . .
C16 H16 0.980 no . .
C17 C18 1.426(10) yes . .
C17 H17 0.980 no . .
C18 C19 1.446(9) yes . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C20 C21 1.392(9) yes . .
C20 C25 1.400(7) yes . .
C21 C22 1.407(9) yes . .
C21 H21 0.930 no . .
C22 C23 1.420(9) yes . .
C22 H22 0.930 no . .
C23 C24 1.391(9) yes . .
C23 H23 0.930 no . .
C24 C25 1.399(8) yes . .
C24 H24 0.930 no . .
C26 C27 1.515(9) yes . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 C29 1.511(8) yes . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 C31 1.515(8) yes . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C32 C33 1.392(9) yes . .
C32 C37 1.407(8) yes . .
C33 C34 1.408(9) yes . .
C33 H33 0.930 no . .
C34 C35 1.377(9) yes . .
C34 H34 0.930 no . .
C35 C36 1.379(10) yes . .
C35 H35 0.930 no . .
C36 C37 1.427(9) yes . .
C36 H36 0.930 no . .
C38 C39 1.513(11) yes . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 C41 1.507(10) yes . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 C43 1.521(9) yes . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 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
F1 Sb1 F2 90.1(4) yes . . .
F1 Sb1 F3 87.9(3) yes . . .
F1 Sb1 F4 176.5(4) yes . . .
F1 Sb1 F5 88.9(4) yes . . .
F1 Sb1 F6 91.3(3) yes . . .
F2 Sb1 F3 89.3(4) yes . . .
F2 Sb1 F4 91.2(4) yes . . .
F2 Sb1 F5 176.9(4) yes . . .
F2 Sb1 F6 91.9(3) yes . . .
F3 Sb1 F4 88.8(3) yes . . .
F3 Sb1 F5 87.7(3) yes . . .
F3 Sb1 F6 178.6(4) yes . . .
F4 Sb1 F5 89.7(4) yes . . .
F4 Sb1 F6 92.0(4) yes . . .
F5 Sb1 F6 91.1(4) yes . . .
C10 Fe1 C11 41.4(2) yes . . .
C10 Fe1 C12 69.4(2) yes . . .
C10 Fe1 C13 68.8(2) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 104.5(2) yes . . .
C10 Fe1 C16 119.8(3) yes . . .
C10 Fe1 C17 157.1(3) yes . . .
C10 Fe1 C18 159.3(3) yes . . .
C10 Fe1 C19 121.3(3) yes . . .
C11 Fe1 C12 41.2(2) yes . . .
C11 Fe1 C13 69.2(3) yes . . .
C11 Fe1 C14 69.9(2) yes . . .
C11 Fe1 C15 122.7(3) yes . . .
C11 Fe1 C16 107.2(3) yes . . .
C11 Fe1 C17 123.0(3) yes . . .
C11 Fe1 C18 158.5(3) yes . . .
C11 Fe1 C19 159.2(3) yes . . .
C12 Fe1 C13 41.3(3) yes . . .
C12 Fe1 C14 69.8(2) yes . . .
C12 Fe1 C15 161.1(3) yes . . .
C12 Fe1 C16 125.7(3) yes . . .
C12 Fe1 C17 110.1(3) yes . . .
C12 Fe1 C18 122.6(3) yes . . .
C12 Fe1 C19 157.1(3) yes . . .
C13 Fe1 C14 40.9(2) yes . . .
C13 Fe1 C15 154.8(3) yes . . .
C13 Fe1 C16 163.6(3) yes . . .
C13 Fe1 C17 126.8(3) yes . . .
C13 Fe1 C18 108.0(3) yes . . .
C13 Fe1 C19 120.0(3) yes . . .
C14 Fe1 C15 118.1(3) yes . . .
C14 Fe1 C16 154.4(2) yes . . .
C14 Fe1 C17 161.4(3) yes . . .
C14 Fe1 C18 122.9(3) yes . . .
C14 Fe1 C19 104.0(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 68.3(3) yes . . .
C15 Fe1 C18 69.2(3) yes . . .
C15 Fe1 C19 41.4(3) yes . . .
C16 Fe1 C17 40.8(3) yes . . .
C16 Fe1 C18 69.1(3) yes . . .
C16 Fe1 C19 69.2(3) yes . . .
C17 Fe1 C18 40.5(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 41.2(3) yes . . .
F1 P1 F2 88.4(3) yes . . .
F1 P1 F3 92.2(3) yes . . .
F1 P1 F4 174.9(3) yes . . .
F1 P1 F5 92.1(3) yes . . .
F1 P1 F6 88.5(3) yes . . .
F2 P1 F3 90.3(3) yes . . .
F2 P1 F4 88.0(3) yes . . .
F2 P1 F5 175.8(4) yes . . .
F2 P1 F6 86.1(3) yes . . .
F3 P1 F4 91.5(3) yes . . .
F3 P1 F5 93.8(3) yes . . .
F3 P1 F6 176.3(4) yes . . .
F4 P1 F5 91.3(3) yes . . .
F4 P1 F6 87.6(3) yes . . .
F5 P1 F6 89.8(3) yes . . .
C25 O1 C26 116.1(5) yes . . .
C27 O2 C28 110.9(4) yes . . .
C29 O3 C30 111.7(4) yes . . .
C31 O4 C32 116.2(4) yes . . .
C37 O5 C38 116.4(5) yes . . .
C39 O6 C40 110.8(5) yes . . .
C41 O7 C42 112.9(4) yes . . .
C20 O8 C43 115.7(4) yes . . .
C8 N1 C9 108.4(4) yes . . .
C8 N1 H1A 109.711 no . . .
C8 N1 H1B 109.711 no . . .
C9 N1 H1A 109.748 no . . .
C9 N1 H1B 109.749 no . . .
H1A N1 H1B 109.500 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.443 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.442 no . . .
C1 C2 C3 120.5(5) yes . . .
C1 C2 C7 120.9(5) yes . . .
C3 C2 C7 118.6(5) yes . . .
C2 C3 C4 121.3(5) yes . . .
C2 C3 H3 119.332 no . . .
C4 C3 H3 119.331 no . . .
C3 C4 C5 119.1(5) yes . . .
C3 C4 H4 120.438 no . . .
C5 C4 H4 120.438 no . . .
C4 C5 C6 120.1(5) yes . . .
C4 C5 C8 119.5(5) yes . . .
C6 C5 C8 120.3(5) yes . . .
C5 C6 C7 119.2(5) yes . . .
C5 C6 H6 120.422 no . . .
C7 C6 H6 120.422 no . . .
C2 C7 C6 121.6(5) yes . . .
C2 C7 H7 119.216 no . . .
C6 C7 H7 119.217 no . . .
N1 C8 C5 110.9(5) yes . . .
N1 C8 H8A 109.236 no . . .
N1 C8 H8B 109.236 no . . .
C5 C8 H8A 108.985 no . . .
C5 C8 H8B 108.985 no . . .
H8A C8 H8B 109.499 no . . .
N1 C9 C10 111.2(4) yes . . .
N1 C9 H9A 108.965 no . . .
N1 C9 H9B 108.964 no . . .
C10 C9 H9A 109.090 no . . .
C10 C9 H9B 109.090 no . . .
H9A C9 H9B 109.500 no . . .
Fe1 C10 C9 122.5(4) yes . . .
Fe1 C10 C11 70.0(3) yes . . .
Fe1 C10 C14 70.7(3) yes . . .
C9 C10 C11 126.1(5) yes . . .
C9 C10 C14 124.2(5) yes . . .
C11 C10 C14 109.6(5) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.2(3) yes . . .
Fe1 C11 H11 126.132 no . . .
C10 C11 C12 107.7(5) yes . . .
C10 C11 H11 126.132 no . . .
C12 C11 H11 126.132 no . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.7(3) yes . . .
Fe1 C12 H12 126.639 no . . .
C11 C12 C13 106.7(5) yes . . .
C11 C12 H12 126.638 no . . .
C13 C12 H12 126.639 no . . .
Fe1 C13 C12 70.0(3) yes . . .
Fe1 C13 C14 70.0(3) yes . . .
Fe1 C13 H13 125.089 no . . .
C12 C13 C14 109.8(5) yes . . .
C12 C13 H13 125.089 no . . .
C14 C13 H13 125.089 no . . .
Fe1 C14 C10 68.0(3) yes . . .
Fe1 C14 C13 69.1(3) yes . . .
Fe1 C14 H14 126.934 no . . .
C10 C14 C13 106.1(5) yes . . .
C10 C14 H14 126.934 no . . .
C13 C14 H14 126.934 no . . .
Fe1 C15 C16 70.3(4) yes . . .
Fe1 C15 C19 69.8(4) yes . . .
Fe1 C15 H15 125.628 no . . .
C16 C15 C19 108.7(5) yes . . .
C16 C15 H15 125.628 no . . .
C19 C15 H15 125.628 no . . .
Fe1 C16 C15 69.0(4) yes . . .
Fe1 C16 C17 69.6(4) yes . . .
Fe1 C16 H16 126.406 no . . .
C15 C16 C17 107.2(6) yes . . .
C15 C16 H16 126.406 no . . .
C17 C16 H16 126.406 no . . .
Fe1 C17 C16 69.6(3) yes . . .
Fe1 C17 C18 70.1(3) yes . . .
Fe1 C17 H17 125.187 no . . .
C16 C17 C18 109.6(5) yes . . .
C16 C17 H17 125.187 no . . .
C18 C17 H17 125.187 no . . .
Fe1 C18 C17 69.4(4) yes . . .
Fe1 C18 C19 68.9(4) yes . . .
Fe1 C18 H18 126.480 no . . .
C17 C18 C19 107.0(6) yes . . .
C17 C18 H18 126.480 no . . .
C19 C18 H18 126.480 no . . .
Fe1 C19 C15 68.9(4) yes . . .
Fe1 C19 C18 69.9(4) yes . . .
Fe1 C19 H19 126.285 no . . .
C15 C19 C18 107.4(6) yes . . .
C15 C19 H19 126.285 no . . .
C18 C19 H19 126.285 no . . .
O8 C20 C21 123.8(5) yes . . .
O8 C20 C25 115.5(5) yes . . .
C21 C20 C25 120.7(6) yes . . .
C20 C21 C22 119.4(6) yes . . .
C20 C21 H21 120.312 no . . .
C22 C21 H21 120.312 no . . .
C21 C22 C23 119.8(6) yes . . .
C21 C22 H22 120.107 no . . .
C23 C22 H22 120.107 no . . .
C22 C23 C24 120.1(6) yes . . .
C22 C23 H23 119.949 no . . .
C24 C23 H23 119.949 no . . .
C23 C24 C25 119.8(5) yes . . .
C23 C24 H24 120.113 no . . .
C25 C24 H24 120.113 no . . .
O1 C25 C20 115.6(5) yes . . .
O1 C25 C24 124.2(5) yes . . .
C20 C25 C24 120.2(6) yes . . .
O1 C26 C27 106.5(5) yes . . .
O1 C26 H26A 107.880 no . . .
O1 C26 H26B 107.880 no . . .
C27 C26 H26A 112.563 no . . .
C27 C26 H26B 112.562 no . . .
H26A C26 H26B 109.206 no . . .
O2 C27 C26 108.3(5) yes . . .
O2 C27 H27A 107.557 no . . .
O2 C27 H27B 107.557 no . . .
C26 C27 H27A 111.994 no . . .
C26 C27 H27B 111.993 no . . .
H27A C27 H27B 109.246 no . . .
O2 C28 C29 108.2(4) yes . . .
O2 C28 H28A 107.644 no . . .
O2 C28 H28B 107.644 no . . .
C29 C28 H28A 111.969 no . . .
C29 C28 H28B 111.969 no . . .
H28A C28 H28B 109.257 no . . .
O3 C29 C28 107.9(4) yes . . .
O3 C29 H29A 107.948 no . . .
O3 C29 H29B 107.948 no . . .
C28 C29 H29A 111.798 no . . .
C28 C29 H29B 111.798 no . . .
H29A C29 H29B 109.307 no . . .
O3 C30 C31 111.9(4) yes . . .
O3 C30 H30A 106.692 no . . .
O3 C30 H30B 106.692 no . . .
C31 C30 H30A 111.042 no . . .
C31 C30 H30B 111.041 no . . .
H30A C30 H30B 109.273 no . . .
O4 C31 C30 105.5(5) yes . . .
O4 C31 H31A 108.371 no . . .
O4 C31 H31B 108.371 no . . .
C30 C31 H31A 112.555 no . . .
C30 C31 H31B 112.555 no . . .
H31A C31 H31B 109.260 no . . .
O4 C32 C33 124.0(5) yes . . .
O4 C32 C37 114.3(5) yes . . .
C33 C32 C37 121.7(5) yes . . .
C32 C33 C34 118.7(5) yes . . .
C32 C33 H33 120.655 no . . .
C34 C33 H33 120.656 no . . .
C33 C34 C35 120.7(6) yes . . .
C33 C34 H34 119.660 no . . .
C35 C34 H34 119.662 no . . .
C34 C35 C36 120.9(6) yes . . .
C34 C35 H35 119.563 no . . .
C36 C35 H35 119.563 no . . .
C35 C36 C37 120.3(6) yes . . .
C35 C36 H36 119.833 no . . .
C37 C36 H36 119.833 no . . .
O5 C37 C32 116.7(5) yes . . .
O5 C37 C36 125.5(5) yes . . .
C32 C37 C36 117.7(6) yes . . .
O5 C38 C39 106.8(6) yes . . .
O5 C38 H38A 108.166 no . . .
O5 C38 H38B 108.166 no . . .
C39 C38 H38A 112.143 no . . .
C39 C38 H38B 112.143 no . . .
H38A C38 H38B 109.289 no . . .
O6 C39 C38 105.8(5) yes . . .
O6 C39 H39A 108.592 no . . .
O6 C39 H39B 108.592 no . . .
C38 C39 H39A 112.186 no . . .
C38 C39 H39B 112.186 no . . .
H39A C39 H39B 109.324 no . . .
O6 C40 C41 111.6(6) yes . . .
O6 C40 H40A 105.570 no . . .
O6 C40 H40B 105.569 no . . .
C41 C40 H40A 112.342 no . . .
C41 C40 H40B 112.342 no . . .
H40A C40 H40B 108.949 no . . .
O7 C41 C40 110.9(5) yes . . .
O7 C41 H41A 106.258 no . . .
O7 C41 H41B 106.258 no . . .
C40 C41 H41A 111.990 no . . .
C40 C41 H41B 111.990 no . . .
H41A C41 H41B 109.099 no . . .
O7 C42 C43 110.7(4) yes . . .
O7 C42 H42A 106.459 no . . .
O7 C42 H42B 106.459 no . . .
C43 C42 H42A 111.889 no . . .
C43 C42 H42B 111.889 no . . .
H42A C42 H42B 109.138 no . . .
O8 C43 C42 107.0(5) yes . . .
O8 C43 H43A 107.971 no . . .
O8 C43 H43B 107.971 no . . .
C42 C43 H43A 112.195 no . . .
C42 C43 H43B 112.196 no . . .
H43A C43 H43B 109.263 no . . .


#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 . . . 3.067(5) 0.970 2.158 155.6 no
N1 H1A O3 . . . 2.958(6) 0.970 2.265 127.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_tdm22203_246_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2075508'
loop_
_audit_author_name
_audit_author_address
'Yoshihisa Sei'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 Fe N, C24 H32 O8, 2(F3 P0.5)'
_chemical_formula_sum            'C43 H54 F6 Fe N O8 P'
_chemical_formula_weight         913.72
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   21.497(5)
_cell_length_b                   9.893(2)
_cell_length_c                   22.324(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.199(2)
_cell_angle_gamma                90
_cell_volume                     4259.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93.15
_cell_measurement_reflns_used    4465
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.92
_exptl_absorpt_coefficient_mu    0.471
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4247
_exptl_crystal_description       needle
_exptl_crystal_F_000             1915.0325
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22672
_diffrn_reflns_theta_full        28.9537
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 0.9281
_diffrn_measured_fraction_theta_max 0.9281
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -29
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                6635
_reflns_number_total             10485
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.2342
_refine_diff_density_min         -0.9298
_refine_diff_density_rms         0.1932
_refine_ls_d_res_high            0.7341
_refine_ls_d_res_low             11.1205
_refine_ls_goodness_of_fit_ref   1.0920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    91
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.0920
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+11.0441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1637
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C11(H11), C17(H17), C14(H14), C18(H18), C15(H15),
 C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C9(H9a,H9b), C39(H39a,H39b), C38(H38a,H38b), C26(H26a,H26b),
 C29(H29a,H29b), C27(H27a,H27b), C8(H8a,H8b), C31(H31a,H31b), C30(H30a,H30b),
 C28(H28a,H28b), C40(H40a,H40b), C42(H42a,H42b), C43(H43a,H43b), C41(H41a,H41b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C36(H36), C33(H33), C7(H7), C24(H24), C4(H4), C21(H21), C35(H35),
 C23(H23), C34(H34), C3(H3), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1c,H1d,H1e)
;
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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe01 Fe 0.21503(3) 0.62994(6) 0.66254(3) 0.02324(15) Uani 1.000000 1 . . .
O007 O 0.36195(14) 0.8277(3) 0.50589(13) 0.0238(6) Uani 1.000000 1 . . .
O009 O 0.43022(14) 0.5880(3) 0.58333(13) 0.0251(6) Uani 1.000000 1 . . .
O00A O 0.23238(14) 0.8956(3) 0.45329(13) 0.0243(6) Uani 1.000000 1 . . .
O00B O 0.25138(14) 0.1911(3) 0.55011(14) 0.0266(6) Uani 1.000000 1 . . .
O00D O 0.36976(14) 0.3432(3) 0.56188(14) 0.0251(6) Uani 1.000000 1 . . .
O00G O 0.12536(14) 0.2643(3) 0.48457(14) 0.0295(7) Uani 1.000000 1 . . .
O00H O 0.11271(15) 0.7404(3) 0.44978(14) 0.0313(7) Uani 1.000000 1 . . .
N1 N 0.27519(17) 0.5782(3) 0.50223(16) 0.0225(7) Uani 1.000000 1 . . .
H1a H 0.27296(17) 0.6705(3) 0.49633(16) 0.0270(8) Uiso 1.000000 1 R . .
H1b H 0.32103(17) 0.5547(3) 0.52633(16) 0.0270(8) Uiso 1.000000 1 R . .
O10 O 0.07938(15) 0.4843(3) 0.38714(16) 0.0377(8) Uani 1.000000 1 . . .
C37 C 0.2716(2) 0.9540(4) 0.42565(19) 0.0237(9) Uani 1.000000 1 . . .
C25 C 0.2091(2) 0.1560(4) 0.5785(2) 0.0252(9) Uani 1.000000 1 . . .
C10 C 0.2687(2) 0.5949(4) 0.60972(19) 0.0212(8) Uani 1.000000 1 . . .
C32 C 0.3416(2) 0.9168(4) 0.45353(19) 0.0234(8) Uani 1.000000 1 . . .
C9 C 0.2358(2) 0.5392(4) 0.54029(19) 0.0233(8) Uani 1.000000 1 . . .
H9a H 0.1877(2) 0.5733(4) 0.51669(19) 0.0280(10) Uiso 1.000000 1 R . .
H9b H 0.2339(2) 0.4394(4) 0.54229(19) 0.0280(10) Uiso 1.000000 1 R . .
C12 C 0.3041(2) 0.7428(4) 0.6977(2) 0.0284(9) Uani 1.000000 1 . . .
H12 H 0.3129(2) 0.8281(4) 0.7243(2) 0.0341(11) Uiso 1.000000 1 R . .
C20 C 0.1397(2) 0.1960(4) 0.5421(2) 0.0260(9) Uani 1.000000 1 . . .
C39 C 0.1276(2) 0.8786(4) 0.4657(2) 0.0267(9) Uani 1.000000 1 . . .
H39a H 0.0837(2) 0.9266(4) 0.4556(2) 0.0320(11) Uiso 1.000000 1 R . .
H39b H 0.1574(2) 0.8867(4) 0.5143(2) 0.0320(11) Uiso 1.000000 1 R . .
C13 C 0.3182(2) 0.6099(4) 0.7239(2) 0.0291(9) Uani 1.000000 1 . . .
H13 H 0.3391(2) 0.5850(4) 0.7723(2) 0.0349(11) Uiso 1.000000 1 R . .
C38 C 0.1633(2) 0.9478(4) 0.4292(2) 0.0247(9) Uani 1.000000 1 . . .
H38a H 0.1649(2) 1.0466(4) 0.4369(2) 0.0296(10) Uiso 1.000000 1 R . .
H38b H 0.1373(2) 0.9311(4) 0.3806(2) 0.0296(10) Uiso 1.000000 1 R . .
C5 C 0.2811(2) 0.5630(4) 0.39526(19) 0.0253(9) Uani 1.000000 1 . . .
C11 C 0.2739(2) 0.7335(4) 0.6276(2) 0.0239(9) Uani 1.000000 1 . . .
H11 H 0.2580(2) 0.8113(4) 0.5957(2) 0.0287(10) Uiso 1.000000 1 R . .
C26 C 0.3201(2) 0.1378(4) 0.5786(2) 0.0261(9) Uani 1.000000 1 . . .
H26a H 0.3441(2) 0.1583(4) 0.6269(2) 0.0314(10) Uiso 1.000000 1 R . .
H26b H 0.3191(2) 0.0386(4) 0.5726(2) 0.0314(10) Uiso 1.000000 1 R . .
C6 C 0.3486(2) 0.5262(4) 0.4102(2) 0.0281(9) Uani 1.000000 1 . . .
H6 H 0.3719(2) 0.4616(4) 0.4443(2) 0.0337(11) Uiso 1.000000 1 R . .
C29 C 0.4449(2) 0.5027(4) 0.6392(2) 0.0247(9) Uani 1.000000 1 . . .
H29a H 0.4928(2) 0.5187(4) 0.6739(2) 0.0296(10) Uiso 1.000000 1 R . .
H29b H 0.4124(2) 0.5217(4) 0.6586(2) 0.0296(10) Uiso 1.000000 1 R . .
C2 C 0.3493(2) 0.6775(4) 0.3260(2) 0.0268(9) Uani 1.000000 1 . . .
C27 C 0.3560(2) 0.2043(4) 0.5428(2) 0.0263(9) Uani 1.000000 1 . . .
H27a H 0.3267(2) 0.1982(4) 0.4941(2) 0.0315(11) Uiso 1.000000 1 R . .
H27b H 0.4002(2) 0.1569(4) 0.5533(2) 0.0315(11) Uiso 1.000000 1 R . .
C8 C 0.2464(2) 0.5098(4) 0.43536(19) 0.0257(9) Uani 1.000000 1 . . .
H8a H 0.2541(2) 0.4111(4) 0.44152(19) 0.0308(11) Uiso 1.000000 1 R . .
H8b H 0.1959(2) 0.5263(4) 0.41134(19) 0.0308(11) Uiso 1.000000 1 R . .
C17 C 0.1424(2) 0.7156(4) 0.6869(2) 0.0282(9) Uani 1.000000 1 . . .
H17 H 0.1480(2) 0.8018(4) 0.7121(2) 0.0338(11) Uiso 1.000000 1 R . .
C36 C 0.2467(2) 1.0462(4) 0.3735(2) 0.0280(9) Uani 1.000000 1 . . .
H36 H 0.1993(2) 1.0725(4) 0.3544(2) 0.0335(11) Uiso 1.000000 1 R . .
C33 C 0.3845(2) 0.9699(4) 0.4285(2) 0.0271(9) Uani 1.000000 1 . . .
H33 H 0.4318(2) 0.9436(4) 0.4471(2) 0.0325(11) Uiso 1.000000 1 R . .
C31 C 0.4347(2) 0.8084(4) 0.5430(2) 0.0253(9) Uani 1.000000 1 . . .
H31a H 0.4533(2) 0.7619(4) 0.5152(2) 0.0304(11) Uiso 1.000000 1 R . .
H31b H 0.4582(2) 0.8970(4) 0.5568(2) 0.0304(11) Uiso 1.000000 1 R . .
C7 C 0.3821(2) 0.5819(4) 0.3763(2) 0.0287(9) Uani 1.000000 1 . . .
H7 H 0.4283(2) 0.5551(4) 0.3870(2) 0.0344(11) Uiso 1.000000 1 R . .
C14 C 0.2969(2) 0.5188(4) 0.6699(2) 0.0267(9) Uani 1.000000 1 . . .
H14 H 0.3006(2) 0.4181(4) 0.6733(2) 0.0320(11) Uiso 1.000000 1 R . .
C30 C 0.4479(2) 0.7244(4) 0.6037(2) 0.0262(9) Uani 1.000000 1 . . .
H30a H 0.4194(2) 0.7582(4) 0.6253(2) 0.0314(11) Uiso 1.000000 1 R . .
H30b H 0.4973(2) 0.7306(4) 0.6363(2) 0.0314(11) Uiso 1.000000 1 R . .
C24 C 0.2291(2) 0.0852(4) 0.6369(2) 0.0301(10) Uani 1.000000 1 . . .
H24 H 0.2759(2) 0.0567(4) 0.6612(2) 0.0361(12) Uiso 1.000000 1 R . .
C4 C 0.2484(2) 0.6579(4) 0.3456(2) 0.0262(9) Uani 1.000000 1 . . .
H4 H 0.2025(2) 0.6862(4) 0.3354(2) 0.0315(11) Uiso 1.000000 1 R . .
C21 C 0.0924(2) 0.1643(4) 0.5658(2) 0.0320(10) Uani 1.000000 1 . . .
H21 H 0.0452(2) 0.1904(4) 0.5412(2) 0.0384(12) Uiso 1.000000 1 R . .
C18 C 0.1604(2) 0.5846(5) 0.7153(2) 0.0324(10) Uani 1.000000 1 . . .
H18 H 0.1806(2) 0.5622(5) 0.7639(2) 0.0389(12) Uiso 1.000000 1 R . .
C35 C 0.2905(2) 1.0999(4) 0.3494(2) 0.0329(10) Uani 1.000000 1 . . .
H35 H 0.2733(2) 1.1637(4) 0.3140(2) 0.0395(12) Uiso 1.000000 1 R . .
C15 C 0.1180(2) 0.5649(5) 0.6021(2) 0.0350(11) Uani 1.000000 1 . . .
H15 H 0.1022(2) 0.5257(5) 0.5564(2) 0.0420(13) Uiso 1.000000 1 R . .
C28 C 0.4371(2) 0.3599(4) 0.6153(2) 0.0269(9) Uani 1.000000 1 . . .
H28a H 0.4434(2) 0.2975(4) 0.6522(2) 0.0323(11) Uiso 1.000000 1 R . .
H28b H 0.4727(2) 0.3388(4) 0.5998(2) 0.0323(11) Uiso 1.000000 1 R . .
C40 C 0.0586(2) 0.7189(4) 0.3844(2) 0.0315(10) Uani 1.000000 1 . . .
H40a H 0.0215(2) 0.7867(4) 0.3747(2) 0.0378(12) Uiso 1.000000 1 R . .
H40b H 0.0770(2) 0.7297(4) 0.3511(2) 0.0378(12) Uiso 1.000000 1 R . .
C23 C 0.1808(3) 0.0553(4) 0.6603(2) 0.0351(11) Uani 1.000000 1 . . .
H23 H 0.1950(3) 0.0071(4) 0.7010(2) 0.0422(13) Uiso 1.000000 1 R . .
C16 C 0.1171(2) 0.7034(5) 0.6175(2) 0.0327(10) Uani 1.000000 1 . . .
H16 H 0.1007(2) 0.7794(5) 0.5845(2) 0.0392(12) Uiso 1.000000 1 R . .
C34 C 0.3589(2) 1.0616(4) 0.3764(2) 0.0337(10) Uani 1.000000 1 . . .
H34 H 0.3886(2) 1.0981(4) 0.3592(2) 0.0405(12) Uiso 1.000000 1 R . .
C19 C 0.1451(2) 0.4919(5) 0.6626(2) 0.0347(11) Uani 1.000000 1 . . .
H19 H 0.1522(2) 0.3918(5) 0.6673(2) 0.0417(13) Uiso 1.000000 1 R . .
C3 C 0.2819(2) 0.7117(4) 0.3107(2) 0.0289(9) Uani 1.000000 1 . . .
H3 H 0.2579(2) 0.7737(4) 0.2755(2) 0.0347(11) Uiso 1.000000 1 R . .
C42 C 0.0526(2) 0.3492(4) 0.3778(2) 0.0313(10) Uani 1.000000 1 . . .
H42a H 0.0041(2) 0.3501(4) 0.3428(2) 0.0376(12) Uiso 1.000000 1 R . .
H42b H 0.0799(2) 0.2921(4) 0.3616(2) 0.0376(12) Uiso 1.000000 1 R . .
C43 C 0.0545(2) 0.2871(4) 0.4392(2) 0.0311(10) Uani 1.000000 1 . . .
H43a H 0.0287(2) 0.2005(4) 0.4282(2) 0.0373(12) Uiso 1.000000 1 R . .
H43b H 0.0327(2) 0.3482(4) 0.4595(2) 0.0373(12) Uiso 1.000000 1 R . .
C1 C 0.3868(2) 0.7406(5) 0.2906(2) 0.0346(10) Uani 1.000000 1 . . .
H1c H 0.4207(11) 0.806(2) 0.3201(6) 0.0519(16) Uiso 1.000000 1 GR . .
H1d H 0.4110(13) 0.6702(6) 0.2780(13) 0.0519(16) Uiso 1.000000 1 GR . .
H1e H 0.3535(3) 0.787(3) 0.2504(8) 0.0519(16) Uiso 1.000000 1 GR . .
C41 C 0.0298(2) 0.5813(4) 0.3796(3) 0.0380(11) Uani 1.000000 1 . . .
H41a H -0.0107(2) 0.5699(4) 0.3356(3) 0.0456(14) Uiso 1.000000 1 R . .
H41b H 0.0139(2) 0.5691(4) 0.4146(3) 0.0456(14) Uiso 1.000000 1 R . .
C22 C 0.1131(3) 0.0939(4) 0.6258(2) 0.0374(11) Uani 1.000000 1 . . .
H22 H 0.0805(3) 0.0732(4) 0.6425(2) 0.0449(13) Uiso 1.000000 1 R . .
P11 P 0.5 0.99001(15) 0.75 0.0260(3) Uani 1.000000 2 S T P
F38 F 0.5 1.1518(3) 0.75 0.0305(8) Uani 1.000000 2 S T P
F41 F 0.5 0.8288(3) 0.75 0.0412(10) Uani 1.000000 2 S T P
F40 F 0.49373(15) 0.9921(2) 0.67598(12) 0.0421(7) Uani 1.000000 1 . . .
F39 F 0.58207(14) 0.9911(3) 0.77982(14) 0.0470(7) Uani 1.000000 1 . . .
P12 P 0.0 0.03680(15) 0.25 0.0230(3) Uani 1.000000 2 S T P
F44 F 0.01835(12) 1.0369(2) 0.32785(11) 0.0304(6) Uani 1.000000 1 . . .
F43 F -0.05631(16) -0.0774(3) 0.23763(13) 0.0526(8) Uani 1.000000 1 . . .
F42 F 0.05676(15) 1.1489(3) 0.26300(13) 0.0490(8) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C10 2.012(4) . ?
Fe01 C12 2.049(4) . ?
Fe01 C13 2.038(4) . ?
Fe01 C11 2.033(4) . ?
Fe01 C17 2.049(4) . ?
Fe01 C14 2.019(4) . ?
Fe01 C18 2.045(4) . ?
Fe01 C15 2.025(4) . ?
Fe01 C16 2.026(4) . ?
Fe01 C19 2.032(4) . ?
O007 C32 1.372(5) . ?
O007 C31 1.423(5) . ?
O009 C29 1.420(5) . ?
O009 C30 1.421(4) . ?
O00A C37 1.373(5) . ?
O00A C38 1.434(5) . ?
O00B C25 1.363(5) . ?
O00B C26 1.426(5) . ?
O00D C27 1.430(4) . ?
O00D C28 1.421(5) . ?
O00G C20 1.360(5) . ?
O00G C43 1.427(5) . ?
O00H C39 1.413(5) . ?
O00H C40 1.424(5) . ?
N1 H1a 0.9200 . ?
N1 H1b 0.9200 . ?
N1 C9 1.490(5) . ?
N1 C8 1.501(5) . ?
O10 C42 1.432(5) . ?
O10 C41 1.388(5) . ?
C37 C32 1.401(6) . ?
C37 C36 1.386(5) . ?
C25 C20 1.404(6) . ?
C25 C24 1.371(6) . ?
C10 C9 1.496(5) . ?
C10 C11 1.418(5) . ?
C10 C14 1.421(5) . ?
C32 C33 1.375(6) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.416(6) . ?
C12 C11 1.409(6) . ?
C20 C21 1.375(6) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C39 C38 1.509(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.410(6) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C5 C6 1.388(6) . ?
C5 C8 1.490(6) . ?
C5 C4 1.385(6) . ?
C11 H11 1.0000 . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C27 1.487(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(6) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C28 1.493(5) . ?
C2 C7 1.397(6) . ?
C2 C3 1.377(6) . ?
C2 C1 1.492(6) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.418(6) . ?
C17 C16 1.403(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(6) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C30 1.505(6) . ?
C7 H7 0.9500 . ?
C14 H14 1.0000 . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.411(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.372(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.415(6) . ?
C15 C19 1.411(6) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C40 C41 1.479(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.367(7) . ?
C16 H16 1.0000 . ?
C34 H34 0.9500 . ?
C19 H19 1.0000 . ?
C3 H3 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.487(6) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C1 H1c 0.9800 . ?
C1 H1d 0.9800 . ?
C1 H1e 0.9800 . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C22 H22 0.9500 . ?
P11 F38 1.600(3) . ?
P11 F41 1.594(4) . ?
P11 F40 1.598(2) . ?
P11 F40 1.598(2) 2_656 ?
P11 F39 1.587(3) 2_656 ?
P11 F39 1.587(3) . ?
P12 F44 1.603(2) 2_545 ?
P12 F44 1.603(2) 1_545 ?
P12 F43 1.588(3) . ?
P12 F43 1.588(3) 2 ?
P12 F42 1.578(3) 1_545 ?
P12 F42 1.578(3) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Fe01 C10 68.78(16) . . ?
C13 Fe01 C10 68.99(16) . . ?
C13 Fe01 C12 40.54(17) . . ?
C11 Fe01 C10 41.05(15) . . ?
C11 Fe01 C12 40.39(15) . . ?
C11 Fe01 C13 68.27(16) . . ?
C17 Fe01 C10 158.20(16) . . ?
C17 Fe01 C12 111.40(17) . . ?
C17 Fe01 C13 126.30(17) . . ?
C17 Fe01 C11 124.76(16) . . ?
C14 Fe01 C10 41.29(15) . . ?
C14 Fe01 C12 68.45(17) . . ?
C14 Fe01 C13 40.69(16) . . ?
C14 Fe01 C11 68.74(16) . . ?
C14 Fe01 C17 160.40(17) . . ?
C18 Fe01 C10 157.42(16) . . ?
C18 Fe01 C12 125.08(17) . . ?
C18 Fe01 C13 108.81(17) . . ?
C18 Fe01 C11 160.75(17) . . ?
C18 Fe01 C17 40.53(17) . . ?
C18 Fe01 C14 122.33(17) . . ?
C15 Fe01 C10 104.09(17) . . ?
C15 Fe01 C12 160.30(18) . . ?
C15 Fe01 C13 155.84(19) . . ?
C15 Fe01 C11 122.46(18) . . ?
C15 Fe01 C17 68.11(18) . . ?
C15 Fe01 C14 119.04(18) . . ?
C15 Fe01 C18 68.29(18) . . ?
C16 Fe01 C10 120.69(17) . . ?
C16 Fe01 C12 125.79(18) . . ?
C16 Fe01 C13 162.34(18) . . ?
C16 Fe01 C11 108.37(17) . . ?
C16 Fe01 C17 40.28(17) . . ?
C16 Fe01 C14 155.96(18) . . ?
C16 Fe01 C18 68.28(18) . . ?
C16 Fe01 C15 40.90(18) . . ?
C19 Fe01 C10 120.07(17) . . ?
C19 Fe01 C12 158.78(18) . . ?
C19 Fe01 C13 121.36(18) . . ?
C19 Fe01 C11 157.71(18) . . ?
C19 Fe01 C17 68.10(17) . . ?
C19 Fe01 C14 104.63(17) . . ?
C19 Fe01 C18 40.49(17) . . ?
C19 Fe01 C15 40.72(19) . . ?
C19 Fe01 C16 68.56(19) . . ?
C31 O007 C32 115.9(3) . . ?
C30 O009 C29 111.0(3) . . ?
C38 O00A C37 114.8(3) . . ?
C26 O00B C25 118.1(3) . . ?
C28 O00D C27 111.2(3) . . ?
C43 O00G C20 118.3(3) . . ?
C40 O00H C39 113.2(3) . . ?
H1b N1 H1a 108.0 . . ?
C9 N1 H1a 109.4(2) . . ?
C9 N1 H1b 109.4(2) . . ?
C8 N1 H1a 109.4(2) . . ?
C8 N1 H1b 109.4(2) . . ?
C8 N1 C9 111.2(3) . . ?
C41 O10 C42 113.0(3) . . ?
C32 C37 O00A 116.3(3) . . ?
C36 C37 O00A 124.6(4) . . ?
C36 C37 C32 119.2(4) . . ?
C20 C25 O00B 114.5(4) . . ?
C24 C25 O00B 125.4(4) . . ?
C24 C25 C20 120.1(4) . . ?
C9 C10 Fe01 122.7(3) . . ?
C11 C10 Fe01 70.3(2) . . ?
C11 C10 C9 126.1(3) . . ?
C14 C10 Fe01 69.6(2) . . ?
C14 C10 C9 126.4(3) . . ?
C14 C10 C11 107.4(3) . . ?
C37 C32 O007 115.0(3) . . ?
C33 C32 O007 125.0(4) . . ?
C33 C32 C37 120.0(4) . . ?
C10 C9 N1 111.5(3) . . ?
H9a C9 N1 109.3(2) . . ?
H9a C9 C10 109.3(2) . . ?
H9b C9 N1 109.31(19) . . ?
H9b C9 C10 109.3(2) . . ?
H9b C9 H9a 108.0 . . ?
H12 C12 Fe01 126.03(12) . . ?
C13 C12 Fe01 69.3(2) . . ?
C13 C12 H12 126.0(2) . . ?
C11 C12 Fe01 69.2(2) . . ?
C11 C12 H12 126.0(2) . . ?
C11 C12 C13 107.9(4) . . ?
C25 C20 O00G 115.3(4) . . ?
C21 C20 O00G 125.4(4) . . ?
C21 C20 C25 119.4(4) . . ?
H39a C39 O00H 108.6(2) . . ?
H39b C39 O00H 108.6(2) . . ?
H39b C39 H39a 107.6 . . ?
C38 C39 O00H 114.6(3) . . ?
C38 C39 H39a 108.6(2) . . ?
C38 C39 H39b 108.6(2) . . ?
C12 C13 Fe01 70.1(2) . . ?
H13 C13 Fe01 125.95(11) . . ?
H13 C13 C12 126.0(2) . . ?
C14 C13 Fe01 68.9(2) . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 H13 126.0(2) . . ?
C39 C38 O00A 108.9(3) . . ?
H38a C38 O00A 109.92(19) . . ?
H38a C38 C39 109.9(2) . . ?
H38b C38 O00A 109.9(2) . . ?
H38b C38 C39 109.9(2) . . ?
H38b C38 H38a 108.3 . . ?
C8 C5 C6 120.7(4) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C8 120.6(4) . . ?
C10 C11 Fe01 68.7(2) . . ?
C12 C11 Fe01 70.4(2) . . ?
C12 C11 C10 108.4(4) . . ?
H11 C11 Fe01 125.78(11) . . ?
H11 C11 C10 125.8(2) . . ?
H11 C11 C12 125.8(2) . . ?
H26a C26 O00B 110.5(2) . . ?
H26b C26 O00B 110.50(19) . . ?
H26b C26 H26a 108.7 . . ?
C27 C26 O00B 106.1(3) . . ?
C27 C26 H26a 110.5(2) . . ?
C27 C26 H26b 110.5(2) . . ?
H6 C6 C5 119.6(2) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6(3) . . ?
H29a C29 O009 110.19(19) . . ?
H29b C29 O009 110.2(2) . . ?
H29b C29 H29a 108.5 . . ?
C28 C29 O009 107.6(3) . . ?
C28 C29 H29a 110.2(2) . . ?
C28 C29 H29b 110.2(2) . . ?
C3 C2 C7 117.9(4) . . ?
C1 C2 C7 120.6(4) . . ?
C1 C2 C3 121.5(4) . . ?
C26 C27 O00D 110.7(3) . . ?
H27a C27 O00D 109.5(2) . . ?
H27a C27 C26 109.5(2) . . ?
H27b C27 O00D 109.5(2) . . ?
H27b C27 C26 109.5(2) . . ?
H27b C27 H27a 108.1 . . ?
C5 C8 N1 110.0(3) . . ?
H8a C8 N1 109.7(2) . . ?
H8a C8 C5 109.7(2) . . ?
H8b C8 N1 109.7(2) . . ?
H8b C8 C5 109.7(2) . . ?
H8b C8 H8a 108.2 . . ?
H17 C17 Fe01 125.92(12) . . ?
C18 C17 Fe01 69.6(2) . . ?
C18 C17 H17 125.9(3) . . ?
C16 C17 Fe01 69.0(2) . . ?
C16 C17 H17 125.9(3) . . ?
C16 C17 C18 108.1(4) . . ?
H36 C36 C37 119.9(3) . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9(3) . . ?
H33 C33 C32 119.9(2) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9(3) . . ?
H31a C31 O007 110.0(2) . . ?
H31b C31 O007 109.95(19) . . ?
H31b C31 H31a 108.3 . . ?
C30 C31 O007 108.7(3) . . ?
C30 C31 H31a 110.0(2) . . ?
C30 C31 H31b 110.0(2) . . ?
C2 C7 C6 121.0(4) . . ?
H7 C7 C6 119.5(3) . . ?
H7 C7 C2 119.5(3) . . ?
C10 C14 Fe01 69.1(2) . . ?
C13 C14 Fe01 70.4(2) . . ?
C13 C14 C10 108.2(4) . . ?
H14 C14 Fe01 125.91(11) . . ?
H14 C14 C10 125.9(2) . . ?
H14 C14 C13 125.9(2) . . ?
C31 C30 O009 108.6(3) . . ?
H30a C30 O009 110.0(2) . . ?
H30a C30 C31 110.0(2) . . ?
H30b C30 O009 110.0(2) . . ?
H30b C30 C31 110.0(2) . . ?
H30b C30 H30a 108.3 . . ?
H24 C24 C25 120.2(3) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2(3) . . ?
H4 C4 C5 119.8(2) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8(2) . . ?
H21 C21 C20 119.8(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8(3) . . ?
C17 C18 Fe01 69.9(2) . . ?
H18 C18 Fe01 126.13(13) . . ?
H18 C18 C17 126.1(3) . . ?
C19 C18 Fe01 69.2(2) . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 H18 126.1(3) . . ?
H35 C35 C36 119.8(3) . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8(2) . . ?
H15 C15 Fe01 126.05(13) . . ?
C16 C15 Fe01 69.6(3) . . ?
C16 C15 H15 126.1(3) . . ?
C19 C15 Fe01 69.9(3) . . ?
C19 C15 H15 126.1(3) . . ?
C19 C15 C16 107.9(4) . . ?
C29 C28 O00D 108.8(3) . . ?
H28a C28 O00D 109.9(2) . . ?
H28a C28 C29 109.9(2) . . ?
H28b C28 O00D 109.9(2) . . ?
H28b C28 C29 109.9(2) . . ?
H28b C28 H28a 108.3 . . ?
H40a C40 O00H 109.7(2) . . ?
H40b C40 O00H 109.7(2) . . ?
H40b C40 H40a 108.2 . . ?
C41 C40 O00H 109.8(3) . . ?
C41 C40 H40a 109.7(2) . . ?
C41 C40 H40b 109.7(3) . . ?
H23 C23 C24 119.4(3) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4(3) . . ?
C17 C16 Fe01 70.8(2) . . ?
C15 C16 Fe01 69.5(3) . . ?
C15 C16 C17 108.1(4) . . ?
H16 C16 Fe01 125.94(12) . . ?
H16 C16 C17 125.9(3) . . ?
H16 C16 C15 125.9(3) . . ?
C35 C34 C33 120.0(4) . . ?
H34 C34 C33 120.0(3) . . ?
H34 C34 C35 120.0(2) . . ?
C18 C19 Fe01 70.3(2) . . ?
C15 C19 Fe01 69.4(2) . . ?
C15 C19 C18 108.1(4) . . ?
H19 C19 Fe01 125.95(13) . . ?
H19 C19 C18 125.9(3) . . ?
H19 C19 C15 125.9(3) . . ?
C4 C3 C2 121.4(4) . . ?
H3 C3 C2 119.3(2) . . ?
H3 C3 C4 119.3(2) . . ?
H42a C42 O10 108.8(2) . . ?
H42b C42 O10 108.8(2) . . ?
H42b C42 H42a 107.7 . . ?
C43 C42 O10 114.0(3) . . ?
C43 C42 H42a 108.8(2) . . ?
C43 C42 H42b 108.8(2) . . ?
C42 C43 O00G 107.8(3) . . ?
H43a C43 O00G 110.2(2) . . ?
H43a C43 C42 110.2(2) . . ?
H43b C43 O00G 110.2(2) . . ?
H43b C43 C42 110.2(2) . . ?
H43b C43 H43a 108.5 . . ?
H1c C1 C2 109.5 . . ?
H1d C1 C2 109.5 . . ?
H1d C1 H1c 109.5 . . ?
H1e C1 C2 109.5 . . ?
H1e C1 H1c 109.5 . . ?
H1e C1 H1d 109.5 . . ?
C40 C41 O10 110.7(4) . . ?
H41a C41 O10 109.5(2) . . ?
H41a C41 C40 109.5(2) . . ?
H41b C41 O10 109.5(3) . . ?
H41b C41 C40 109.5(3) . . ?
H41b C41 H41a 108.1 . . ?
C23 C22 C21 119.3(4) . . ?
H22 C22 C21 120.4(3) . . ?
H22 C22 C23 120.4(3) . . ?
F41 P11 F38 180.0 . . ?
F40 P11 F38 89.27(10) . . ?
F40 P11 F38 89.27(10) 2_656 . ?
F40 P11 F41 90.73(10) . . ?
F40 P11 F41 90.73(10) 2_656 . ?
F40 P11 F40 178.5(2) . 2_656 ?
F39 P11 F38 89.63(11) . . ?
F39 P11 F38 89.63(11) 2_656 . ?
F39 P11 F41 90.37(11) . . ?
F39 P11 F41 90.37(11) 2_656 . ?
F39 P11 F40 89.75(15) . 2_656 ?
F39 P11 F40 90.24(15) . . ?
F39 P11 F40 90.24(15) 2_656 2_656 ?
F39 P11 F40 89.75(15) 2_656 . ?
F39 P11 F39 179.3(2) 2_656 . ?
F44 P12 F44 180.0(2) 2_545 1_545 ?
F43 P12 F44 90.46(13) . 2_545 ?
F43 P12 F44 89.57(13) . 1_545 ?
F43 P12 F44 90.46(13) 2 1_545 ?
F43 P12 F44 89.57(13) 2 2_545 ?
F43 P12 F43 89.3(3) 2 . ?
F42 P12 F44 89.96(13) 1_545 2_545 ?
F42 P12 F44 90.01(13) 2_545 2_545 ?
F42 P12 F44 90.01(13) 1_545 1_545 ?
F42 P12 F44 89.96(13) 2_545 1_545 ?
F42 P12 F43 179.20(18) 2_545 2 ?
F42 P12 F43 89.99(17) 2_545 . ?
F42 P12 F43 179.20(18) 1_545 . ?
F42 P12 F43 89.99(17) 1_545 2 ?
F42 P12 F42 90.7(2) 2_545 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_256b-1
_database_code_depnum_ccdc_archive 'CCDC 2075195'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Professor
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P0.48 Sb0.52, C19 H22 Fe N, C24 H32 O8'
_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.484 Sb0.516'
_chemical_formula_weight         960.53
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10433 0.09670 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35821 0.84926 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60647 1.48748 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1390(18)
_cell_length_b                   11.679(2)
_cell_length_c                   17.971(3)
_cell_angle_alpha                85.655(4)
_cell_angle_beta                 87.434(4)
_cell_angle_gamma                88.542(5)
_cell_volume                     2119.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6509
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113.35
_exptl_absorpt_coefficient_mu    0.776
_exptl_crystal_density_diffrn    1.5051
_exptl_crystal_description       prism
_exptl_crystal_F_000             993.9121
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16069
_diffrn_reflns_theta_full        27.4836
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      113.35
_diffrn_measured_fraction_theta_full 0.9323
_diffrn_measured_fraction_theta_max 0.9323
_diffrn_measurement_device_type  Saturn70
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7718
_reflns_number_total             9054
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1382
_refine_diff_density_min         -0.9917
_refine_diff_density_rms         0.1009
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             6.1026
_refine_ls_goodness_of_fit_ref   1.0287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9054
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.0279
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+3.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1637
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb1-F1 \\sim Sb1-F2 \\sim Sb1-F3 \\sim Sb1-F4 \\sim Sb1-F5 \\sim Sb1-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Others
 Sof(P1)=1-FVAR(1)
 Sof(Sb1)=FVAR(1)
 U11(P1)=2.69983*FVAR(2)
 Fixed U22: P1(0.999918)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C8(H8a,H8b), C9(H9a,H9b), C26(H26a,H26b), C27(H27a,H27b),
 C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C38(H38a,H38b),
  C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,H43b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C33(H33), C34(H34), C35(H35), C36(H36)
4.c Idealised Me refined as rotating group:
 C1(H1c,H1d,H1e)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Sb1 Sb -0.585691(16) 0.231722(15) 0.735984(13) 0.02432(11) Uani 0.515640(17) D
1
P1 P -0.585103(17) 0.230854(17) 0.736099(17) 0.999918 Uani 0.484360(17) D 2
Fe1 Fe -1.167867(16) 0.869454(16) 0.923810(14) 0.02535(12) Uani 1.000000 . .
F1 F -0.737322(17) 0.186153(17) 0.766844(17) 0.0472(5) Uani 1.000000 D .
F2 F -0.594928(17) 0.151638(17) 0.660398(17) 0.0554(6) Uani 1.000000 D .
F3 F -0.516482(17) 0.115981(17) 0.783962(17) 0.0599(6) Uani 1.000000 D .
F4 F -0.433002(17) 0.275997(17) 0.703786(17) 0.0528(5) Uani 1.000000 D .
F5 F -0.575512(17) 0.311218(17) 0.811260(17) 0.0553(5) Uani 1.000000 D .
F6 F -0.654245(17) 0.345965(17) 0.687445(17) 0.0551(5) Uani 1.000000 D .
O1 O -1.421004(17) 0.668310(17) 0.720581(17) 0.0294(4) Uani 1.000000 . .
O2 O -1.282353(17) 0.542547(17) 0.847119(17) 0.0275(4) Uani 1.000000 . .
O3 O -1.016146(17) 0.463071(17) 0.814251(17) 0.0261(4) Uani 1.000000 . .
O4 O -0.803403(17) 0.609264(17) 0.849562(17) 0.0268(4) Uani 1.000000 . .
O5 O -0.750269(17) 0.801068(17) 0.775370(17) 0.0282(4) Uani 1.000000 . .
O6 O -0.877343(17) 0.903597(17) 0.640870(17) 0.0368(5) Uani 1.000000 . .
O7 O -1.129028(17) 1.002859(17) 0.652059(17) 0.0766(10) Uani 1.000000 . .
O8 O -1.353466(17) 0.856926(17) 0.641537(17) 0.0356(5) Uani 1.000000 . .
N1 N -1.088813(17) 0.759406(17) 0.695773(17) 0.0253(5) Uani 1.000000 . .
H1a H -1.024915(17) 0.809848(17) 0.677420(17) 0.0304(6) Uiso 1.000000 R .
H1b H -1.169112(17) 0.787826(17) 0.679964(17) 0.0304(6) Uiso 1.000000 R .
C1 C -0.988983(17) 0.674409(17) 0.341785(17) 0.0816(9) Uani 1.000000 . .
H1c H -1.004522(17) 0.754064(17) 0.322357(17) 0.1223(14) Uiso 1.000000 GR .
H1d H -0.898262(17) 0.650442(17) 0.328296(17) 0.1223(14) Uiso 1.000000 GR .
H1e H -1.050965(17) 0.624462(17) 0.320202(17) 0.1223(14) Uiso 1.000000 GR .
C2 C -1.009411(17) 0.665526(17) 0.426112(17) 0.0463(7) Uani 1.000000 . .
C3 C -0.902659(17) 0.662615(17) 0.470578(17) 0.0402(7) Uani 1.000000 . .
H3 H -0.816117(17) 0.664304(17) 0.448017(17) 0.0482(8) Uiso 1.000000 R .
C4 C -0.918581(17) 0.657258(17) 0.547774(17) 0.0348(6) Uani 1.000000 . .
H4 H -0.843063(17) 0.657054(17) 0.577230(17) 0.0418(8) Uiso 1.000000 R .
C5 C -1.042959(17) 0.652214(17) 0.582374(17) 0.0304(6) Uani 1.000000 . .
C6 C -1.151051(17) 0.652846(17) 0.537397(17) 0.0458(8) Uani 1.000000 . .
H6 H -1.237525(17) 0.646989(17) 0.559781(17) 0.0550(9) Uiso 1.000000 R .
C7 C -1.133999(17) 0.661924(17) 0.460287(17) 0.0564(9) Uani 1.000000 . .
H7 H -1.209247(17) 0.665730(17) 0.430468(17) 0.0677(10) Uiso 1.000000 R .
C8 C -1.061021(17) 0.644034(17) 0.665665(17) 0.0390(7) Uani 1.000000 . .
H8a H -0.980169(17) 0.609549(17) 0.687767(17) 0.0468(8) Uiso 1.000000 R .
H8b H -1.135191(17) 0.592643(17) 0.680866(17) 0.0468(8) Uiso 1.000000 R .
C9 C -1.090735(17) 0.750211(17) 0.780657(17) 0.0261(5) Uani 1.000000 . .
H9a H -1.147437(17) 0.685890(17) 0.799993(17) 0.0313(7) Uiso 1.000000 R .
H9b H -1.000174(17) 0.732755(17) 0.797315(17) 0.0313(7) Uiso 1.000000 R .
C10 C -1.140986(17) 0.858011(17) 0.812459(17) 0.0246(5) Uani 1.000000 . .
C11 C -1.064730(17) 0.948222(17) 0.835683(17) 0.0299(6) Uani 1.000000 . .
H11 H -0.971396(17) 0.953558(17) 0.830380(17) 0.0359(7) Uiso 1.000000 R .
C12 C -1.152428(17) 1.029018(17) 0.868210(17) 0.0346(6) Uani 1.000000 . .
H12 H -1.127618(17) 1.097816(17) 0.888359(17) 0.0415(7) Uiso 1.000000 R .
C13 C -1.282887(17) 0.989887(17) 0.865578(17) 0.0319(6) Uani 1.000000 . .
H13 H -1.360566(17) 1.027631(17) 0.883760(17) 0.0382(7) Uiso 1.000000 R .
C14 C -1.277545(17) 0.883827(17) 0.830853(17) 0.0266(5) Uani 1.000000 . .
H14 H -1.350755(17) 0.838568(17) 0.821584(17) 0.0320(7) Uiso 1.000000 R .
C15 C -1.101753(17) 0.715584(17) 0.969785(17) 0.0378(6) Uani 1.000000 . .
H15 H -1.065440(17) 0.654457(17) 0.942853(17) 0.0453(8) Uiso 1.000000 R .
C16 C -1.237673(17) 0.732654(17) 0.990341(17) 0.0380(7) Uani 1.000000 . .
H16 H -1.307619(17) 0.684668(17) 0.979668(17) 0.0456(8) Uiso 1.000000 R .
C17 C -1.250705(17) 0.833399(17) 1.029412(17) 0.0372(7) Uani 1.000000 . .
H17 H -1.330730(17) 0.864826(17) 1.049534(17) 0.0447(8) Uiso 1.000000 R .
C18 C -1.122615(17) 0.879282(17) 1.033206(17) 0.0344(6) Uani 1.000000 . .
H18 H -1.102098(17) 0.946953(17) 1.056102(17) 0.0413(7) Uiso 1.000000 R .
C19 C -1.030128(17) 0.805320(17) 0.996376(17) 0.0357(6) Uani 1.000000 . .
H19 H -0.937349(17) 0.814857(17) 0.990821(17) 0.0428(8) Uiso 1.000000 R .
C20 C -1.427793(17) 0.782324(17) 0.606384(17) 0.0333(6) Uani 1.000000 . .
C21 C -1.463836(17) 0.799269(17) 0.532210(17) 0.0438(7) Uani 1.000000 . .
H21 H -1.439822(17) 0.867704(17) 0.503373(17) 0.0525(9) Uiso 1.000000 R .
C22 C -1.534235(17) 0.717084(17) 0.500491(17) 0.0441(7) Uani 1.000000 . .
H22 H -1.557618(17) 0.729077(17) 0.449847(17) 0.0529(9) Uiso 1.000000 R .
C23 C -1.570702(17) 0.617951(17) 0.541800(17) 0.0424(7) Uani 1.000000 . .
H23 H -1.620078(17) 0.562328(17) 0.519778(17) 0.0508(9) Uiso 1.000000 R .
C24 C -1.535202(17) 0.598915(17) 0.616173(17) 0.0346(6) Uani 1.000000 . .
H24 H -1.560289(17) 0.530228(17) 0.644387(17) 0.0416(8) Uiso 1.000000 R .
C25 C -1.463851(17) 0.679547(17) 0.648743(17) 0.0290(6) Uani 1.000000 . .
C26 C -1.473377(17) 0.570554(17) 0.766032(17) 0.0288(6) Uani 1.000000 . .
H26a H -1.571018(17) 0.576331(17) 0.769344(17) 0.0345(7) Uiso 1.000000 R .
H26b H -1.447437(17) 0.498630(17) 0.742863(17) 0.0345(7) Uiso 1.000000 R .
C27 C -1.420110(17) 0.568338(17) 0.843064(17) 0.0272(6) Uani 1.000000 . .
H27a H -1.468921(17) 0.510616(17) 0.876004(17) 0.0327(7) Uiso 1.000000 R .
H27b H -1.438283(17) 0.644228(17) 0.862888(17) 0.0327(7) Uiso 1.000000 R .
C28 C -1.246841(17) 0.429343(17) 0.828962(17) 0.0303(6) Uani 1.000000 . .
H28a H -1.312483(17) 0.374741(17) 0.852179(17) 0.0363(7) Uiso 1.000000 R .
H28b H -1.246262(17) 0.424975(17) 0.774148(17) 0.0363(7) Uiso 1.000000 R .
C29 C -1.111577(17) 0.397196(17) 0.856973(17) 0.0335(6) Uani 1.000000 . .
H29a H -1.092971(17) 0.314363(17) 0.852302(17) 0.0402(8) Uiso 1.000000 R .
H29b H -1.108173(17) 0.412273(17) 0.910318(17) 0.0402(8) Uiso 1.000000 R .
C30 C -0.883537(17) 0.426644(17) 0.828881(17) 0.0256(5) Uani 1.000000 . .
H30a H -0.882902(17) 0.344818(17) 0.847856(17) 0.0307(7) Uiso 1.000000 R .
H30b H -0.829439(17) 0.433100(17) 0.781569(17) 0.0307(7) Uiso 1.000000 R .
C31 C -0.822443(17) 0.496179(17) 0.884799(17) 0.0271(6) Uani 1.000000 . .
H31a H -0.736802(17) 0.461015(17) 0.899675(17) 0.0326(7) Uiso 1.000000 R .
H31b H -0.881445(17) 0.499672(17) 0.930015(17) 0.0326(7) Uiso 1.000000 R .
C32 C -0.737142(17) 0.685093(17) 0.887604(17) 0.0255(5) Uani 1.000000 . .
C33 C -0.695445(17) 0.665495(17) 0.959675(17) 0.0295(6) Uani 1.000000 . .
H33 H -0.713298(17) 0.594223(17) 0.986865(17) 0.0354(7) Uiso 1.000000 R .
C34 C -0.627290(17) 0.749202(17) 0.993139(17) 0.0383(7) Uani 1.000000 . .
H34 H -0.598676(17) 0.734858(17) 1.042667(17) 0.0459(8) Uiso 1.000000 R .
C35 C -0.601928(17) 0.852918(17) 0.953572(17) 0.0410(7) Uani 1.000000 . .
H35 H -0.556195(17) 0.910465(17) 0.975981(17) 0.0492(8) Uiso 1.000000 R .
C36 C -0.643331(17) 0.873061(17) 0.880968(17) 0.0358(6) Uani 1.000000 . .
H36 H -0.626252(17) 0.944880(17) 0.854284(17) 0.0430(8) Uiso 1.000000 R .
C37 C -0.708377(17) 0.790982(17) 0.847283(17) 0.0265(6) Uani 1.000000 . .
C38 C -0.697777(17) 0.895500(17) 0.728031(17) 0.0283(6) Uani 1.000000 . .
H38a H -0.732542(17) 0.969392(17) 0.745261(17) 0.0340(7) Uiso 1.000000 R .
H38b H -0.600234(17) 0.894919(17) 0.729207(17) 0.0340(7) Uiso 1.000000 R .
C39 C -0.739577(17) 0.881138(17) 0.650551(17) 0.0306(6) Uani 1.000000 . .
H39a H -0.717861(17) 0.801576(17) 0.637960(17) 0.0367(7) Uiso 1.000000 R .
H39b H -0.688329(17) 0.933700(17) 0.615097(17) 0.0367(7) Uiso 1.000000 R .
C40 C -0.905045(17) 1.021640(17) 0.617508(17) 0.0452(8) Uani 1.000000 . .
H40a H -0.893155(17) 1.071353(17) 0.658834(17) 0.0543(10) Uiso 1.000000 R .
H40b H -0.845955(17) 1.047690(17) 0.574537(17) 0.0543(10) Uiso 1.000000 R .
C41 C -1.049828(17) 1.025318(17) 0.595135(17) 0.0680(11) Uani 1.000000 . .
H41a H -1.061537(17) 0.968647(17) 0.557826(17) 0.0816(13) Uiso 1.000000 R .
H41b H -1.071814(17) 1.102496(17) 0.571705(17) 0.0816(13) Uiso 1.000000 R .
C42 C -1.263187(17) 1.041151(17) 0.650680(17) 0.0520(9) Uani 1.000000 . .
H42a H -1.301042(17) 1.038325(17) 0.702514(17) 0.0624(11) Uiso 1.000000 R .
H42b H -1.266729(17) 1.122182(17) 0.630099(17) 0.0624(11) Uiso 1.000000 R .
C43 C -1.344508(17) 0.972510(17) 0.606016(17) 0.0466(9) Uani 1.000000 . .
H43a H -1.304284(17) 0.969922(17) 0.554931(17) 0.0560(10) Uiso 1.000000 R .
H43b H -1.433925(17) 1.007960(17) 0.602235(17) 0.0560(10) Uiso 1.000000 R .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.6956(4) . ?
Sb1 F2 1.7138(4) . ?
Sb1 F3 1.7007(4) . ?
Sb1 F4 1.7071(4) . ?
Sb1 F5 1.7060(4) . ?
Sb1 F6 1.6897(4) . ?
P1 F1 1.6973(4) . ?
P1 F2 1.7100(5) . ?
P1 F3 1.6897(4) . ?
P1 F4 1.7054(4) . ?
P1 F5 1.7098(5) . ?
P1 F6 1.7006(4) . ?
Fe1 C10 2.0215(5) . ?
Fe1 C11 2.0317(4) . ?
Fe1 C12 2.0529(4) . ?
Fe1 C13 2.0582(4) . ?
Fe1 C14 2.0420(5) . ?
Fe1 C15 2.0309(4) . ?
Fe1 C16 2.0434(4) . ?
Fe1 C17 2.0588(5) . ?
Fe1 C18 2.0509(5) . ?
Fe1 C19 2.0430(4) . ?
O1 C25 1.3763(5) . ?
O1 C26 1.4503(4) . ?
O2 C27 1.4252(3) . ?
O2 C28 1.4194(4) . ?
O3 C29 1.4140(3) . ?
O3 C30 1.4295(3) . ?
O4 C31 1.4345(4) . ?
O4 C32 1.3661(4) . ?
O5 C37 1.3740(5) . ?
O5 C38 1.4389(4) . ?
O6 C39 1.4305(4) . ?
O6 C40 1.4349(4) . ?
O7 C41 1.2871(4) . ?
O7 C42 1.4217(3) . ?
O8 C20 1.3732(4) . ?
O8 C43 1.4521(4) . ?
N1 C8 1.5051(4) . ?
N1 C9 1.5204(5) . ?
C1 C2 1.5164(5) . ?
C2 C3 1.3721(4) . ?
C2 C7 1.3798(4) . ?
C3 C4 1.3863(5) . ?
C4 C5 1.3815(4) . ?
C5 C6 1.3901(4) . ?
C5 C8 1.4959(5) . ?
C6 C7 1.3852(5) . ?
C9 C10 1.4905(4) . ?
C10 C11 1.4209(4) . ?
C10 C14 1.4388(3) . ?
C11 C12 1.4202(3) . ?
C12 C13 1.4143(3) . ?
C13 C14 1.4274(4) . ?
C15 C16 1.4237(3) . ?
C15 C19 1.4141(4) . ?
C16 C17 1.4156(4) . ?
C17 C18 1.4238(3) . ?
C18 C19 1.4330(4) . ?
C20 C21 1.3963(5) . ?
C20 C25 1.4188(4) . ?
C21 C22 1.3820(4) . ?
C22 C23 1.3767(4) . ?
C23 C24 1.3998(5) . ?
C24 C25 1.3816(4) . ?
C26 C27 1.5065(5) . ?
C28 C29 1.5107(4) . ?
C30 C31 1.5027(4) . ?
C32 C33 1.3812(5) . ?
C32 C37 1.4153(4) . ?
C33 C34 1.3984(4) . ?
C34 C35 1.3813(4) . ?
C35 C36 1.3898(5) . ?
C36 C37 1.3697(4) . ?
C38 C39 1.4961(5) . ?
C40 C41 1.5380(4) . ?
C42 C43 1.4687(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Sb1 F1 89.351(14) . . ?
F3 Sb1 F1 89.430(13) . . ?
F3 Sb1 F2 89.104(15) . . ?
F4 Sb1 F1 179.040(19) . . ?
F4 Sb1 F2 89.700(15) . . ?
F4 Sb1 F3 90.413(12) . . ?
F5 Sb1 F1 90.917(15) . . ?
F5 Sb1 F2 179.655(13) . . ?
F5 Sb1 F3 90.682(16) . . ?
F5 Sb1 F4 90.031(14) . . ?
F6 Sb1 F1 90.681(12) . . ?
F6 Sb1 F2 90.280(16) . . ?
F6 Sb1 F3 179.37(2) . . ?
F6 Sb1 F4 89.466(13) . . ?
F6 Sb1 F5 89.934(15) . . ?
F2 P1 F1 89.421(15) . . ?
F3 P1 F1 89.742(14) . . ?
F3 P1 F2 89.593(16) . . ?
F4 P1 F1 179.09(2) . . ?
F4 P1 F2 89.882(17) . . ?
F4 P1 F3 90.844(13) . . ?
F5 P1 F1 90.730(17) . . ?
F5 P1 F2 179.459(19) . . ?
F5 P1 F3 90.927(19) . . ?
F5 P1 F4 89.961(15) . . ?
F6 P1 F1 90.250(13) . . ?
F6 P1 F2 90.039(18) . . ?
F6 P1 F3 179.63(2) . . ?
F6 P1 F4 89.159(14) . . ?
F6 P1 F5 89.441(16) . . ?
C11 Fe1 C10 41.042(10) . . ?
C12 Fe1 C10 68.709(12) . . ?
C12 Fe1 C11 40.690(10) . . ?
C13 Fe1 C10 68.999(12) . . ?
C13 Fe1 C11 68.481(11) . . ?
C13 Fe1 C12 40.245(8) . . ?
C14 Fe1 C10 41.469(9) . . ?
C14 Fe1 C11 69.104(12) . . ?
C14 Fe1 C12 68.368(11) . . ?
C14 Fe1 C13 40.742(10) . . ?
C15 Fe1 C10 104.546(13) . . ?
C15 Fe1 C11 119.446(12) . . ?
C15 Fe1 C12 156.256(11) . . ?
C15 Fe1 C13 160.514(13) . . ?
C15 Fe1 C14 122.477(14) . . ?
C16 Fe1 C10 120.115(14) . . ?
C16 Fe1 C11 155.618(14) . . ?
C16 Fe1 C12 162.152(12) . . ?
C16 Fe1 C13 125.230(11) . . ?
C16 Fe1 C14 107.079(12) . . ?
C16 Fe1 C15 40.904(8) . . ?
C17 Fe1 C10 156.873(13) . . ?
C17 Fe1 C11 161.684(15) . . ?
C17 Fe1 C12 126.320(14) . . ?
C17 Fe1 C13 109.874(12) . . ?
C17 Fe1 C14 122.405(12) . . ?
C17 Fe1 C15 68.476(11) . . ?
C17 Fe1 C16 40.371(10) . . ?
C18 Fe1 C10 159.351(11) . . ?
C18 Fe1 C11 124.026(13) . . ?
C18 Fe1 C12 109.340(13) . . ?
C18 Fe1 C13 123.693(14) . . ?
C18 Fe1 C14 158.558(13) . . ?
C18 Fe1 C15 68.567(12) . . ?
C18 Fe1 C16 68.199(12) . . ?
C18 Fe1 C17 40.541(9) . . ?
C19 Fe1 C10 121.335(12) . . ?
C19 Fe1 C11 105.919(11) . . ?
C19 Fe1 C12 122.114(12) . . ?
C19 Fe1 C13 158.408(14) . . ?
C19 Fe1 C14 158.746(15) . . ?
C19 Fe1 C15 40.621(10) . . ?
C19 Fe1 C16 68.471(10) . . ?
C19 Fe1 C17 68.541(11) . . ?
C19 Fe1 C18 40.977(10) . . ?
C26 O1 C25 114.51(2) . . ?
C28 O2 C27 113.558(18) . . ?
C30 O3 C29 113.10(2) . . ?
C32 O4 C31 117.54(3) . . ?
C38 O5 C37 115.87(2) . . ?
C40 O6 C39 112.274(16) . . ?
C42 O7 C41 120.30(2) . . ?
C43 O8 C20 115.96(2) . . ?
C9 N1 C8 110.942(19) . . ?
C3 C2 C1 120.102(19) . . ?
C7 C2 C1 121.69(2) . . ?
C7 C2 C3 118.20(3) . . ?
C4 C3 C2 121.310(19) . . ?
C5 C4 C3 120.78(2) . . ?
C6 C5 C4 117.93(3) . . ?
C8 C5 C4 121.18(2) . . ?
C8 C5 C6 120.882(19) . . ?
C7 C6 C5 120.695(19) . . ?
C6 C7 C2 121.02(2) . . ?
C5 C8 N1 112.26(2) . . ?
C10 C9 N1 112.108(19) . . ?
C9 C10 Fe1 121.724(19) . . ?
C11 C10 Fe1 69.865(17) . . ?
C11 C10 C9 127.111(16) . . ?
C14 C10 Fe1 70.030(17) . . ?
C14 C10 C9 124.911(18) . . ?
C14 C10 C11 107.789(19) . . ?
C10 C11 Fe1 69.092(16) . . ?
C12 C11 Fe1 70.456(15) . . ?
C12 C11 C10 108.057(16) . . ?
C11 C12 Fe1 68.854(14) . . ?
C13 C12 Fe1 70.080(13) . . ?
C13 C12 C11 108.56(2) . . ?
C12 C13 Fe1 69.675(13) . . ?
C14 C13 Fe1 69.019(14) . . ?
C14 C13 C12 108.122(17) . . ?
C10 C14 Fe1 68.501(16) . . ?
C13 C14 Fe1 70.239(16) . . ?
C13 C14 C10 107.469(17) . . ?
C16 C15 Fe1 70.017(13) . . ?
C19 C15 Fe1 70.148(13) . . ?
C19 C15 C16 108.21(2) . . ?
C15 C16 Fe1 69.079(13) . . ?
C17 C16 Fe1 70.398(15) . . ?
C17 C16 C15 108.280(18) . . ?
C16 C17 Fe1 69.231(16) . . ?
C18 C17 Fe1 69.434(16) . . ?
C18 C17 C16 107.882(18) . . ?
C17 C18 Fe1 70.025(17) . . ?
C19 C18 Fe1 69.214(17) . . ?
C19 C18 C17 107.90(2) . . ?
C15 C19 Fe1 69.231(14) . . ?
C18 C19 Fe1 69.809(15) . . ?
C18 C19 C15 107.722(16) . . ?
C21 C20 O8 124.40(2) . . ?
C25 C20 O8 116.31(3) . . ?
C25 C20 C21 119.23(2) . . ?
C22 C21 C20 120.40(2) . . ?
C23 C22 C21 120.44(3) . . ?
C24 C23 C22 120.16(2) . . ?
C25 C24 C23 120.31(2) . . ?
C20 C25 O1 115.42(2) . . ?
C24 C25 O1 125.12(2) . . ?
C24 C25 C20 119.46(3) . . ?
C27 C26 O1 109.343(19) . . ?
C26 C27 O2 115.21(2) . . ?
C29 C28 O2 109.71(2) . . ?
C28 C29 O3 108.99(2) . . ?
C31 C30 O3 112.563(19) . . ?
C30 C31 O4 107.08(2) . . ?
C33 C32 O4 125.64(2) . . ?
C37 C32 O4 115.29(3) . . ?
C37 C32 C33 119.06(2) . . ?
C34 C33 C32 120.86(2) . . ?
C35 C34 C33 119.44(3) . . ?
C36 C35 C34 119.98(2) . . ?
C37 C36 C35 121.03(2) . . ?
C32 C37 O5 114.78(2) . . ?
C36 C37 O5 125.62(2) . . ?
C36 C37 C32 119.60(3) . . ?
C39 C38 O5 107.219(19) . . ?
C38 C39 O6 113.64(2) . . ?
C41 C40 O6 105.178(16) . . ?
C40 C41 O7 111.44(2) . . ?
C43 C42 O7 113.28(2) . . ?
C42 C43 O8 109.10(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Sb1 F1 1 1
Sb1 F2 1 1
Sb1 F3 1 1
Sb1 F4 1 1
Sb1 F5 1 1
Sb1 F6 1 1
P1 F1 1 2
P1 F2 1 2
P1 F3 1 2
P1 F4 1 2
P1 F5 1 2
P1 F6 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7021 0.0079 0.0125
2 0.0200 1.7021 0.0072 0.0124

