# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_1pf6-a_93k
_database_code_depnum_ccdc_archive 'CCDC 2033783'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2754(3)
_cell_length_b                   11.2786(2)
_cell_length_c                   19.1955(4)
_cell_angle_alpha                81.762(2)
_cell_angle_beta                 83.501(2)
_cell_angle_gamma                76.134(2)
_cell_volume                     2337.60(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    20884
_cell_measurement_theta_min      3.9750
_cell_measurement_theta_max      76.3770

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31660
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.052
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9413
_reflns_number_gt                8923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.7447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9413
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68027(2) 0.82432(2) 0.08140(2) 0.01607(7) Uani 1 1 d . . . . .
O7 O 0.81657(9) 0.27685(9) 0.56008(5) 0.0180(2) Uani 1 1 d . . . . .
O8 O 0.63859(9) 0.50861(9) 0.44200(5) 0.0175(2) Uani 1 1 d . . . . .
O3 O 1.03607(10) 0.48610(9) 0.16630(5) 0.0209(2) Uani 1 1 d . . . . .
O10 O 0.47504(9) 0.46596(10) 0.21994(5) 0.0198(2) Uani 1 1 d . . . . .
O9 O 0.50347(9) 0.58865(9) 0.33616(5) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.90464(9) 0.35231(9) 0.09561(6) 0.0201(2) Uani 1 1 d . . . . .
O6 O 1.04017(10) 0.16740(10) 0.48379(6) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.65876(10) 0.32173(10) 0.12981(6) 0.0219(2) Uani 1 1 d . . . . .
O5 O 1.16619(10) 0.36129(10) 0.39889(6) 0.0245(2) Uani 1 1 d . . . . .
O4 O 1.02139(11) 0.53299(10) 0.29478(6) 0.0238(2) Uani 1 1 d . . . . .
N1 N 0.73254(11) 0.46974(10) 0.22131(6) 0.0155(2) Uani 1 1 d . . . . .
H1A H 0.769703 0.430241 0.185047 0.019 Uiso 1 1 calc R U . . .
H1B H 0.654146 0.465718 0.225303 0.019 Uiso 1 1 calc R U . . .
C9 C 0.68318(13) 0.65678(12) 0.13849(8) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.88258(14) 0.18074(14) 0.27987(8) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.956760 0.200961 0.263074 0.025 Uiso 1 1 calc R U . . .
C38 C 0.58117(13) 0.63098(13) 0.43665(8) 0.0163(3) Uani 1 1 d . . . . .
C36 C 0.75361(13) 0.32483(13) 0.49831(7) 0.0164(3) Uani 1 1 d . . . . .
H36A H 0.686830 0.284998 0.496730 0.020 Uiso 1 1 calc R U . . .
H36B H 0.809071 0.311723 0.456229 0.020 Uiso 1 1 calc R U . . .
C43 C 0.50968(13) 0.67463(13) 0.37899(8) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.61552(15) 1.00996(13) 0.06448(8) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.535701 1.049959 0.055083 0.027 Uiso 1 1 calc R U . . .
C42 C 0.44927(14) 0.79734(14) 0.36878(8) 0.0201(3) Uani 1 1 d . . . . .
H42 H 0.403176 0.826688 0.330118 0.024 Uiso 1 1 calc R U . . .
C37 C 0.70497(13) 0.46065(13) 0.50280(7) 0.0170(3) Uani 1 1 d . . . . .
H37A H 0.651489 0.473700 0.545617 0.020 Uiso 1 1 calc R U . . .
H37B H 0.771946 0.500828 0.503005 0.020 Uiso 1 1 calc R U . . .
C1 C 0.78225(14) 0.27229(13) 0.29874(7) 0.0178(3) Uani 1 1 d . . . . .
C29 C 1.05907(13) 0.61882(13) 0.24528(8) 0.0180(3) Uani 1 1 d . . . . .
C39 C 0.58794(14) 0.71039(13) 0.48425(8) 0.0191(3) Uani 1 1 d . . . . .
H39 H 0.634030 0.681691 0.522960 0.023 Uiso 1 1 calc R U . . .
C14 C 0.78674(15) 0.91671(14) 0.12353(9) 0.0241(3) Uani 1 1 d . . . . .
H14 H 0.838498 0.884992 0.159469 0.029 Uiso 1 1 calc R U . . .
C35 C 0.86855(14) 0.14717(13) 0.56440(8) 0.0190(3) Uani 1 1 d . . . . .
H35A H 0.837580 0.112875 0.528540 0.023 Uiso 1 1 calc R U . . .
H35B H 0.843954 0.107670 0.610227 0.023 Uiso 1 1 calc R U . . .
C10 C 0.73900(14) 0.64224(13) 0.06844(8) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.819090 0.601106 0.056658 0.024 Uiso 1 1 calc R U . . .
C18 C 0.66084(15) 0.97659(13) 0.13249(8) 0.0216(3) Uani 1 1 d . . . . .
H18 H 0.615909 0.991387 0.175323 0.026 Uiso 1 1 calc R U . . .
C34 C 1.00581(14) 0.12150(13) 0.55406(8) 0.0200(3) Uani 1 1 d . . . . .
H34A H 1.037168 0.161250 0.587259 0.024 Uiso 1 1 calc R U . . .
H34B H 1.039917 0.033645 0.562313 0.024 Uiso 1 1 calc R U . . .
C24 C 1.07095(14) 0.59119(13) 0.17536(8) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.76338(14) 0.02563(13) 0.31130(8) 0.0202(3) Uani 1 1 d . . . . .
C33 C 1.16749(14) 0.16438(14) 0.47252(9) 0.0250(3) Uani 1 1 d . . . . .
H33A H 1.214084 0.079770 0.475301 0.030 Uiso 1 1 calc R U . . .
H33B H 1.191865 0.203453 0.508693 0.030 Uiso 1 1 calc R U . . .
C16 C 0.71418(16) 0.97121(14) 0.01320(9) 0.0252(3) Uani 1 1 d . . . . .
H16 H 0.710150 0.981645 -0.035492 0.030 Uiso 1 1 calc R U . . .
C13 C 0.56001(14) 0.72475(13) 0.13261(9) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.502639 0.747345 0.169930 0.026 Uiso 1 1 calc R U . . .
C7 C 0.78988(14) 0.40528(13) 0.28758(8) 0.0190(3) Uani 1 1 d . . . . .
H7A H 0.747922 0.445719 0.327744 0.023 Uiso 1 1 calc R U . . .
H7B H 0.875075 0.410299 0.284117 0.023 Uiso 1 1 calc R U . . .
C8 C 0.73979(14) 0.60235(12) 0.20563(8) 0.0170(3) Uani 1 1 d . . . . .
H8A H 0.696961 0.647323 0.243963 0.020 Uiso 1 1 calc R U . . .
H8B H 0.824787 0.608257 0.201412 0.020 Uiso 1 1 calc R U . . .
C40 C 0.52531(14) 0.83355(14) 0.47381(9) 0.0224(3) Uani 1 1 d . . . . .
H40 H 0.529414 0.886687 0.505852 0.027 Uiso 1 1 calc R U . . .
C5 C 0.87263(14) 0.05888(14) 0.28598(8) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.940399 -0.001309 0.272860 0.027 Uiso 1 1 calc R U . . .
C44 C 0.39203(13) 0.61139(14) 0.30166(8) 0.0197(3) Uani 1 1 d . . . . .
H44A H 0.392584 0.674835 0.261833 0.024 Uiso 1 1 calc R U . . .
H44B H 0.321924 0.639043 0.334327 0.024 Uiso 1 1 calc R U . . .
C41 C 0.45748(14) 0.87680(13) 0.41634(9) 0.0223(3) Uani 1 1 d . . . . .
H41 H 0.417088 0.959223 0.409302 0.027 Uiso 1 1 calc R U . . .
C20 C 0.73190(15) 0.28752(15) 0.06755(8) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.721794 0.356878 0.030759 0.028 Uiso 1 1 calc R U . . .
H20B H 0.706457 0.220934 0.050925 0.028 Uiso 1 1 calc R U . . .
C11 C 0.65036(16) 0.70176(14) 0.02020(8) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.662380 0.706958 -0.028783 0.028 Uiso 1 1 calc R U . . .
C23 C 1.07673(14) 0.43838(15) 0.10066(8) 0.0243(3) Uani 1 1 d . . . . .
H23A H 1.165478 0.421498 0.093790 0.029 Uiso 1 1 calc R U . . .
H23B H 1.043643 0.498101 0.062063 0.029 Uiso 1 1 calc R U . . .
C28 C 1.08733(14) 0.72553(14) 0.25914(9) 0.0226(3) Uani 1 1 d . . . . .
H28 H 1.077433 0.745257 0.305169 0.027 Uiso 1 1 calc R U . . .
C22 C 1.03378(14) 0.32232(15) 0.10169(9) 0.0247(3) Uani 1 1 d . . . . .
H22A H 1.075801 0.278455 0.062765 0.030 Uiso 1 1 calc R U . . .
H22B H 1.052349 0.269543 0.145459 0.030 Uiso 1 1 calc R U . . .
C21 C 0.86290(15) 0.24736(13) 0.08352(8) 0.0225(3) Uani 1 1 d . . . . .
H21A H 0.871040 0.186871 0.125081 0.027 Uiso 1 1 calc R U . . .
H21B H 0.912075 0.209902 0.044170 0.027 Uiso 1 1 calc R U . . .
C45 C 0.38378(13) 0.49376(15) 0.27683(8) 0.0216(3) Uani 1 1 d . . . . .
H45A H 0.396369 0.427448 0.315358 0.026 Uiso 1 1 calc R U . . .
H45B H 0.303041 0.502142 0.261150 0.026 Uiso 1 1 calc R U . . .
C2 C 0.67357(15) 0.23896(14) 0.32588(9) 0.0243(3) Uani 1 1 d . . . . .
H2 H 0.606511 0.298820 0.340236 0.029 Uiso 1 1 calc R U . . .
C12 C 0.54035(15) 0.75187(14) 0.05980(9) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.467546 0.795232 0.041171 0.030 Uiso 1 1 calc R U . . .
C3 C 0.66398(15) 0.11759(15) 0.33179(9) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.590310 0.097207 0.349645 0.030 Uiso 1 1 calc R U . . .
C32 C 1.19345(16) 0.23098(15) 0.40086(9) 0.0270(3) Uani 1 1 d . . . . .
H32A H 1.279399 0.202708 0.385625 0.032 Uiso 1 1 calc R U . . .
H32B H 1.145722 0.209663 0.367529 0.032 Uiso 1 1 calc R U . . .
C15 C 0.81967(16) 0.91381(15) 0.04997(9) 0.0263(3) Uani 1 1 d . . . . .
H15 H 0.896928 0.880165 0.029428 0.032 Uiso 1 1 calc R U . . .
C31 C 1.03908(15) 0.41676(15) 0.40720(8) 0.0233(3) Uani 1 1 d . . . . .
H31A H 1.012432 0.420039 0.456879 0.028 Uiso 1 1 calc R U . . .
H31B H 0.992107 0.369184 0.388021 0.028 Uiso 1 1 calc R U . . .
C19 C 0.75083(16) -0.10591(14) 0.31661(9) 0.0252(3) Uani 1 1 d . . . . .
H19A H 0.825001 -0.155575 0.296849 0.038 Uiso 1 1 calc R U . . .
H19B H 0.683440 -0.109027 0.291047 0.038 Uiso 1 1 calc R U . . .
H19C H 0.736082 -0.136671 0.365319 0.038 Uiso 1 1 calc R U . . .
C30 C 1.01947(16) 0.54472(15) 0.36835(8) 0.0242(3) Uani 1 1 d . . . . .
H30A H 0.941304 0.594464 0.384708 0.029 Uiso 1 1 calc R U . . .
H30B H 1.083972 0.583621 0.376213 0.029 Uiso 1 1 calc R U . . .
C47 C 0.53241(15) 0.35913(17) 0.11775(9) 0.0279(4) Uani 1 1 d . . . . .
H47A H 0.510627 0.300650 0.091887 0.033 Uiso 1 1 calc R U . . .
H47B H 0.516436 0.439003 0.089583 0.033 Uiso 1 1 calc R U . . .
C25 C 1.11486(17) 0.66909(16) 0.12159(9) 0.0305(4) Uani 1 1 d . . . . .
H25 H 1.124400 0.650410 0.075346 0.037 Uiso 1 1 calc R U . . .
C46 C 0.45660(15) 0.36612(16) 0.18685(9) 0.0266(3) Uani 1 1 d . . . . .
H46A H 0.370659 0.378883 0.179171 0.032 Uiso 1 1 calc R U . . .
H46B H 0.479953 0.289424 0.217354 0.032 Uiso 1 1 calc R U . . .
C27 C 1.13066(16) 0.80366(15) 0.20423(10) 0.0301(4) Uani 1 1 d . . . . .
H27 H 1.149902 0.875068 0.213815 0.036 Uiso 1 1 calc R U . . .
C26 C 1.14489(18) 0.77538(17) 0.13627(11) 0.0369(4) Uani 1 1 d . . . . .
H26 H 1.174617 0.827135 0.099884 0.044 Uiso 1 1 calc R U . . .
F1 F 1.19507(9) 0.07174(8) 0.16687(5) 0.0291(2) Uani 1 1 d . . . . .
P1 P 1.29529(3) 0.08299(3) 0.21713(2) 0.01738(9) Uani 1 1 d . . . . .
F4 F 1.21986(9) 0.02487(9) 0.28401(5) 0.0293(2) Uani 1 1 d . . . . .
F3 F 1.37056(9) -0.05275(8) 0.20384(5) 0.0307(2) Uani 1 1 d . . . . .
F5 F 1.21937(9) 0.21793(8) 0.23045(5) 0.0261(2) Uani 1 1 d . . . . .
F2 F 1.37012(10) 0.14075(9) 0.15028(5) 0.0337(2) Uani 1 1 d . . . . .
F6 F 1.39555(9) 0.09276(9) 0.26739(5) 0.0317(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C17 2.0368(15) . ?
Fe1 C9 2.0390(14) . ?
Fe1 C16 2.0430(15) . ?
Fe1 C10 2.0433(14) . ?
Fe1 C13 2.0439(15) . ?
Fe1 C11 2.0453(15) . ?
Fe1 C12 2.0473(16) . ?
Fe1 C18 2.0526(15) . ?
Fe1 C15 2.0555(16) . ?
Fe1 C14 2.0596(16) . ?
O7 C36 1.4232(17) . ?
O7 C35 1.4335(16) . ?
O8 C38 1.3714(17) . ?
O8 C37 1.4274(17) . ?
O3 C24 1.3740(18) . ?
O3 C23 1.4258(18) . ?
O10 C45 1.4278(18) . ?
O10 C46 1.4359(18) . ?
O9 C43 1.3766(17) . ?
O9 C44 1.4383(17) . ?
O2 C22 1.4281(18) . ?
O2 C21 1.4306(18) . ?
O6 C34 1.4197(18) . ?
O6 C33 1.4203(18) . ?
O1 C20 1.4191(18) . ?
O1 C47 1.421(2) . ?
O5 C31 1.4207(19) . ?
O5 C32 1.4234(19) . ?
O4 C29 1.3648(18) . ?
O4 C30 1.4344(18) . ?
N1 C8 1.5028(17) . ?
N1 C7 1.5035(18) . ?
C9 C13 1.425(2) . ?
C9 C10 1.433(2) . ?
C9 C8 1.489(2) . ?
C6 C1 1.390(2) . ?
C6 C5 1.393(2) . ?
C38 C39 1.388(2) . ?
C38 C43 1.405(2) . ?
C36 C37 1.5097(19) . ?
C43 C42 1.385(2) . ?
C17 C18 1.423(2) . ?
C17 C16 1.428(2) . ?
C42 C41 1.392(2) . ?
C1 C2 1.391(2) . ?
C1 C7 1.506(2) . ?
C29 C28 1.384(2) . ?
C29 C24 1.405(2) . ?
C39 C40 1.397(2) . ?
C14 C18 1.421(2) . ?
C14 C15 1.422(2) . ?
C35 C34 1.500(2) . ?
C10 C11 1.420(2) . ?
C24 C25 1.384(2) . ?
C4 C5 1.389(2) . ?
C4 C3 1.395(2) . ?
C4 C19 1.512(2) . ?
C33 C32 1.503(2) . ?
C16 C15 1.422(2) . ?
C13 C12 1.418(2) . ?
C40 C41 1.378(2) . ?
C44 C45 1.499(2) . ?
C20 C21 1.491(2) . ?
C11 C12 1.418(2) . ?
C23 C22 1.498(2) . ?
C28 C27 1.396(2) . ?
C2 C3 1.386(2) . ?
C31 C30 1.505(2) . ?
C47 C46 1.496(2) . ?
C25 C26 1.394(3) . ?
C27 C26 1.370(3) . ?
F1 P1 1.6044(10) . ?
P1 F5 1.5975(9) . ?
P1 F6 1.5994(10) . ?
P1 F2 1.6005(10) . ?
P1 F3 1.6029(9) . ?
P1 F4 1.6063(10) . ?

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
C17 Fe1 C9 151.92(6) . . ?
C17 Fe1 C16 40.98(6) . . ?
C9 Fe1 C16 166.80(6) . . ?
C17 Fe1 C10 163.66(6) . . ?
C9 Fe1 C10 41.10(6) . . ?
C16 Fe1 C10 127.33(6) . . ?
C17 Fe1 C13 116.37(6) . . ?
C9 Fe1 C13 40.84(6) . . ?
C16 Fe1 C13 150.09(7) . . ?
C10 Fe1 C13 68.72(6) . . ?
C17 Fe1 C11 124.71(6) . . ?
C9 Fe1 C11 68.77(6) . . ?
C16 Fe1 C11 106.14(6) . . ?
C10 Fe1 C11 40.65(6) . . ?
C13 Fe1 C11 68.51(7) . . ?
C17 Fe1 C12 104.83(6) . . ?
C9 Fe1 C12 68.46(6) . . ?
C16 Fe1 C12 116.17(7) . . ?
C10 Fe1 C12 68.29(6) . . ?
C13 Fe1 C12 40.57(7) . . ?
C11 Fe1 C12 40.53(7) . . ?
C17 Fe1 C18 40.73(6) . . ?
C9 Fe1 C18 119.87(6) . . ?
C16 Fe1 C18 68.55(6) . . ?
C10 Fe1 C18 155.15(6) . . ?
C13 Fe1 C18 107.44(6) . . ?
C11 Fe1 C18 162.79(7) . . ?
C12 Fe1 C18 125.71(7) . . ?
C17 Fe1 C15 68.45(7) . . ?
C9 Fe1 C15 130.22(7) . . ?
C16 Fe1 C15 40.60(7) . . ?
C10 Fe1 C15 110.10(6) . . ?
C13 Fe1 C15 167.54(7) . . ?
C11 Fe1 C15 119.26(7) . . ?
C12 Fe1 C15 151.52(7) . . ?
C18 Fe1 C15 68.09(6) . . ?
C17 Fe1 C14 68.37(6) . . ?
C9 Fe1 C14 110.67(6) . . ?
C16 Fe1 C14 68.35(7) . . ?
C10 Fe1 C14 121.84(6) . . ?
C13 Fe1 C14 128.81(7) . . ?
C11 Fe1 C14 154.54(7) . . ?
C12 Fe1 C14 164.70(7) . . ?
C18 Fe1 C14 40.43(6) . . ?
C15 Fe1 C14 40.43(7) . . ?
C36 O7 C35 113.44(11) . . ?
C38 O8 C37 116.56(11) . . ?
C24 O3 C23 116.42(12) . . ?
C45 O10 C46 110.78(11) . . ?
C43 O9 C44 115.59(11) . . ?
C22 O2 C21 111.23(11) . . ?
C34 O6 C33 112.36(12) . . ?
C20 O1 C47 111.34(12) . . ?
C31 O5 C32 114.35(12) . . ?
C29 O4 C30 119.58(12) . . ?
C8 N1 C7 113.64(11) . . ?
C13 C9 C10 107.67(13) . . ?
C13 C9 C8 125.78(14) . . ?
C10 C9 C8 126.39(13) . . ?
C13 C9 Fe1 69.76(8) . . ?
C10 C9 Fe1 69.61(8) . . ?
C8 C9 Fe1 129.67(10) . . ?
C1 C6 C5 120.36(14) . . ?
O8 C38 C39 124.52(13) . . ?
O8 C38 C43 115.74(12) . . ?
C39 C38 C43 119.73(13) . . ?
O7 C36 C37 106.15(11) . . ?
O9 C43 C42 124.11(13) . . ?
O9 C43 C38 116.00(12) . . ?
C42 C43 C38 119.89(13) . . ?
C18 C17 C16 107.98(14) . . ?
C18 C17 Fe1 70.23(8) . . ?
C16 C17 Fe1 69.74(8) . . ?
C43 C42 C41 120.07(14) . . ?
O8 C37 C36 106.40(11) . . ?
C6 C1 C2 118.63(14) . . ?
C6 C1 C7 120.60(14) . . ?
C2 C1 C7 120.74(13) . . ?
O4 C29 C28 125.45(14) . . ?
O4 C29 C24 114.89(13) . . ?
C28 C29 C24 119.65(14) . . ?
C38 C39 C40 119.77(14) . . ?
C18 C14 C15 108.00(14) . . ?
C18 C14 Fe1 69.52(9) . . ?
C15 C14 Fe1 69.63(9) . . ?
O7 C35 C34 111.00(12) . . ?
C11 C10 C9 107.89(13) . . ?
C11 C10 Fe1 69.75(8) . . ?
C9 C10 Fe1 69.29(8) . . ?
C14 C18 C17 108.06(14) . . ?
C14 C18 Fe1 70.05(9) . . ?
C17 C18 Fe1 69.04(8) . . ?
O6 C34 C35 108.58(12) . . ?
O3 C24 C25 124.99(14) . . ?
O3 C24 C29 115.59(13) . . ?
C25 C24 C29 119.42(14) . . ?
C5 C4 C3 118.08(14) . . ?
C5 C4 C19 121.61(14) . . ?
C3 C4 C19 120.31(15) . . ?
O6 C33 C32 109.16(13) . . ?
C15 C16 C17 107.70(14) . . ?
C15 C16 Fe1 70.17(9) . . ?
C17 C16 Fe1 69.27(8) . . ?
C12 C13 C9 107.92(14) . . ?
C12 C13 Fe1 69.84(9) . . ?
C9 C13 Fe1 69.39(8) . . ?
N1 C7 C1 110.62(11) . . ?
C9 C8 N1 109.43(11) . . ?
C41 C40 C39 120.39(14) . . ?
C4 C5 C6 121.20(14) . . ?
O9 C44 C45 108.09(12) . . ?
C40 C41 C42 120.13(14) . . ?
O1 C20 C21 109.03(12) . . ?
C12 C11 C10 108.00(14) . . ?
C12 C11 Fe1 69.81(9) . . ?
C10 C11 Fe1 69.60(9) . . ?
O3 C23 C22 108.60(13) . . ?
C29 C28 C27 120.22(15) . . ?
O2 C22 C23 109.21(12) . . ?
O2 C21 C20 108.88(12) . . ?
O10 C45 C44 109.25(12) . . ?
C3 C2 C1 120.80(14) . . ?
C11 C12 C13 108.52(13) . . ?
C11 C12 Fe1 69.66(9) . . ?
C13 C12 Fe1 69.59(9) . . ?
C2 C3 C4 120.88(15) . . ?
O5 C32 C33 113.90(13) . . ?
C14 C15 C16 108.26(14) . . ?
C14 C15 Fe1 69.94(9) . . ?
C16 C15 Fe1 69.23(9) . . ?
O5 C31 C30 107.84(13) . . ?
O4 C30 C31 106.90(12) . . ?
O1 C47 C46 109.70(13) . . ?
C24 C25 C26 120.44(16) . . ?
O10 C46 C47 109.52(13) . . ?
C26 C27 C28 120.16(16) . . ?
C27 C26 C25 120.08(16) . . ?
F5 P1 F6 90.22(5) . . ?
F5 P1 F2 89.82(5) . . ?
F6 P1 F2 90.36(6) . . ?
F5 P1 F3 179.59(6) . . ?
F6 P1 F3 90.08(5) . . ?
F2 P1 F3 90.46(5) . . ?
F5 P1 F1 90.29(5) . . ?
F6 P1 F1 179.44(5) . . ?
F2 P1 F1 89.89(6) . . ?
F3 P1 F1 89.41(5) . . ?
F5 P1 F4 90.23(5) . . ?
F6 P1 F4 89.87(6) . . ?
F2 P1 F4 179.77(6) . . ?
F3 P1 F4 89.49(5) . . ?
F1 P1 F4 89.89(6) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.053



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1pf6-a_273k
_database_code_depnum_ccdc_archive 'CCDC 2033789'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_chemical_formula_moiety         'C19 H22 Fe N, C28 H40 O10, F6 P'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC47H62O10NPF6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3327(2)
_cell_length_b                   11.4193(2)
_cell_length_c                   19.3877(4)
_cell_angle_alpha                82.951(2)
_cell_angle_beta                 80.729(2)
_cell_angle_gamma                77.436(2)
_cell_volume                     2406.89(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13872
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26322
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -65.00   0.50    0.07    --  -46.57-139.00-106.00   82
  2  ω   -120.00 -95.00   0.50    0.27    -- -102.00-139.00-106.00   50
  3  ω   -112.00 -76.00   0.50    0.27    -- -102.00-125.00-180.00   72
  4  ω   -119.00 -94.00   0.50    0.07    --  -46.57-125.00-180.00   50
  5  ω   -161.00-119.00   0.50    0.27    -- -102.00-125.00-180.00   84
  6  ω   -174.00 -80.00   0.50    0.27    -- -102.00 -77.00   0.00  188
  7  ω   -124.00 -97.00   0.50    0.27    -- -102.00-130.00  67.00   54
  8  ω   -119.00 -94.00   0.50    0.07    --  -46.57-130.00  67.00   50
  9  ω   -170.00-127.00   0.50    0.27    -- -102.00-130.00  67.00   86
 10  ω   -119.00 -91.00   0.50    0.27    -- -102.00 -30.00 120.00   56
 11  ω    -69.00 -34.00   0.50    0.27    -- -102.00  61.00 120.00   70
 12  ω    -66.00 -41.00   0.50    0.07    --  -46.57 130.00 139.00   50
 13  ω    -96.00 -71.00   0.50    0.27    -- -102.00 130.00 139.00   50
 14  ω   -108.00 -30.00   0.50    0.27    -- -102.00 112.00 145.52  156
 15  ω    -85.00 -49.00   0.50    0.07    --  -46.57 139.00 -46.00   72
 16  ω    -70.00 -30.00   0.50    0.27    -- -102.00 125.00 -90.00   80
 17  ω    -59.00 -29.00   0.50    0.27    -- -102.00 125.00-180.00   60
 18  ω    -23.00  29.00   0.50    0.07    --  -46.57  19.00 -30.00  104
 19  ω     69.00 118.00   0.50    0.07    --   46.57 139.00 -46.00   98
 20  ω     95.00 121.00   0.50    0.27    --  104.61 139.00 -46.00   52
 21  ω     88.00 169.00   0.50    0.27    --  104.61  61.00  30.00  162
 22  ω    101.00 126.00   0.50    0.27    --  104.61 130.00 139.00   50
 23  ω    102.00 176.00   0.50    0.27    --  104.61  61.00 150.00  148
 24  ω     92.00 173.00   0.50    0.27    --  104.61  45.00  60.00  162
 25  ω     78.00 103.00   0.50    0.27    --  104.61 -77.00  60.00   50
 26  ω     78.00 111.00   0.50    0.27    --  104.61-125.00 -30.00   66
 27  ω     67.00 105.00   0.50    0.27    --  104.61 -94.00 -60.00   76
 28  ω     53.00  78.00   0.50    0.27    --  104.61-139.00-106.00   50
 29  ω     45.00  71.00   0.50    0.27    --  104.61-125.00 -30.00   52
 30  ω     52.00  94.00   0.50    0.27    --  104.61-125.00 -90.00   84
 31  ω     39.00  72.00   0.50    0.27    --  104.61 -61.00-150.00   66
 32  ω     42.00  72.00   0.50    0.27    --  104.61 -61.00-120.00   60
 33  ω     59.00  84.00   0.50    0.07    --   46.57-139.00-106.00   50
 34  ω     34.00  66.00   0.50    0.27    --  104.61 -61.00  60.00   64
 35  ω     58.00 105.00   0.50    0.27    --  104.61 -94.00  90.00   94
 36  ω     38.00  66.00   0.50    0.27    --  104.61 -77.00  60.00   56
 37  ω     52.00 115.00   0.50    0.27    --  104.61-130.00  67.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617362000
_diffrn_orient_matrix_UB_12      -0.1095558000
_diffrn_orient_matrix_UB_13      0.0185741000
_diffrn_orient_matrix_UB_21      0.0098715000
_diffrn_orient_matrix_UB_22      -0.0158088000
_diffrn_orient_matrix_UB_23      -0.0786377000
_diffrn_orient_matrix_UB_31      0.1259743000
_diffrn_orient_matrix_UB_32      -0.0837355000
_diffrn_orient_matrix_UB_33      0.0027416000
_diffrn_oxdiff_digest_frames     
;
01f2c57c370b715a07efeebba119b7735700082d7b2
;
_diffrn_oxdiff_digest_hkl        
;
01c7e224d8de3131933692fc243331859ca854
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8254
_reflns_number_total             9348
_reflns_odcompleteness_completeness 96.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+1.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1678
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 N1(H1B,H1C), C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1H(H1HA,H1HB), C1M(H1MA,H1MB),
  C1S(H1SA,H1SB), C27(H27A,H27B), C29(H29A,H29B), C28(H28A,H28B), C32(H32A,
 H32B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C17(H17), C19(H19), C1A(H1A), C1F(H1F), C1G(H1G),
 C1I(H1I), C11(H11), C1K(H1K), C1L(H1L), C1N(H1N), C1O(H1O), C1Q(H1Q), C1R(H1R),
  C1T(H1T), C1V(H1V), C23(H23), C1Z(H1Z), C21(H21), C24(H24)
3.c Idealised Me refined as rotating group:
 C1U(H1UA,H1UB,H1UC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82962(4) 0.18904(4) 0.07889(2) 0.04895(14) Uani 1 1 d . U . . .
O1 O 0.48141(19) 0.52986(19) 0.16681(10) 0.0570(5) Uani 1 1 d . U . . .
O2 O 0.59962(19) 0.00390(17) 0.33741(10) 0.0519(4) Uani 1 1 d . U . . .
O3 O 0.4845(2) -0.02989(17) 0.22042(11) 0.0557(5) Uani 1 1 d . U . . .
O5 O 0.35302(17) 0.39105(19) 0.10167(11) 0.0548(5) Uani 1 1 d . U . . .
O6 O 0.3420(2) 0.1404(2) 0.13087(12) 0.0648(5) Uani 1 1 d . U . . .
N1 N 0.47792(18) 0.23052(19) 0.21991(10) 0.0402(4) Uani 1 1 d . U . . .
H1B H 0.471920 0.153819 0.221290 0.048 Uiso 1 1 calc R . . . .
H1C H 0.438962 0.271349 0.185281 0.048 Uiso 1 1 calc R . . . .
O7 O 0.5401(2) 0.5208(3) 0.29037(12) 0.0728(6) Uani 1 1 d . U . . .
C20 C 0.2819(2) 0.2757(2) 0.29839(13) 0.0469(5) Uani 1 1 d . U . . .
C22 C 0.6824(2) 0.0120(2) 0.38030(14) 0.0469(5) Uani 1 1 d . U . . .
C6 C 0.6370(2) 0.0826(2) 0.43656(14) 0.0457(5) Uani 1 1 d . U . . .
C7 C 0.6635(2) 0.1865(2) 0.13591(14) 0.0462(5) Uani 1 1 d . U . . .
C8 C 0.6098(2) 0.2381(2) 0.20353(13) 0.0443(5) Uani 1 1 d . U . . .
H8A H 0.617653 0.321563 0.200369 0.053 Uiso 1 1 calc R . . . .
H8B H 0.653538 0.193985 0.240879 0.053 Uiso 1 1 calc R . . . .
C9 C 0.4155(2) 0.2786(3) 0.28795(14) 0.0494(6) Uani 1 1 d . U . . .
H9A H 0.425386 0.360885 0.288072 0.059 Uiso 1 1 calc R . . . .
H9B H 0.453203 0.230674 0.326467 0.059 Uiso 1 1 calc R . . . .
C10 C 0.1954(3) 0.3795(3) 0.28780(16) 0.0556(6) Uani 1 1 d . U . . .
H10 H 0.219966 0.452892 0.276100 0.067 Uiso 1 1 calc R . . . .
C12 C 0.0726(3) 0.3760(3) 0.29434(17) 0.0604(7) Uani 1 1 d . U . . .
H12 H 0.016092 0.447027 0.286774 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6201(3) 0.5594(3) 0.23759(17) 0.0566(6) Uani 1 1 d . U . . .
C14 C 0.6247(3) -0.1048(2) 0.30282(15) 0.0535(6) Uani 1 1 d . U . . .
H14A H 0.651927 -0.173601 0.335109 0.064 Uiso 1 1 calc R . . . .
H14B H 0.688800 -0.101222 0.263331 0.064 Uiso 1 1 calc R . . . .
C15 C 0.5107(3) -0.1173(3) 0.27794(16) 0.0590(7) Uani 1 1 d . U . . .
H15A H 0.520520 -0.197598 0.263388 0.071 Uiso 1 1 calc R . . . .
H15B H 0.443295 -0.106153 0.315899 0.071 Uiso 1 1 calc R . . . .
C16 C 0.4241(3) 0.5704(3) 0.10574(17) 0.0638(7) Uani 1 1 d . U . . .
H16A H 0.480837 0.547047 0.064310 0.077 Uiso 1 1 calc R . . . .
H16B H 0.400087 0.657566 0.101955 0.077 Uiso 1 1 calc R . . . .
C17 C 0.6504(3) 0.2455(3) 0.06765(15) 0.0553(6) Uani 1 1 d . U . . .
H17 H 0.610475 0.324582 0.057717 0.066 Uiso 1 1 calc R . . . .
C18 C 0.0326(3) 0.2689(3) 0.31189(16) 0.0561(6) Uani 1 1 d . U . . .
C19 C 0.8040(3) -0.0454(3) 0.37161(17) 0.0571(6) Uani 1 1 d . U . . .
H19 H 0.834842 -0.090763 0.333634 0.069 Uiso 1 1 calc R . . . .
C1A C 0.7134(3) 0.0913(3) 0.48360(17) 0.0570(6) Uani 1 1 d . U . . .
H1A H 0.683479 0.137377 0.521361 0.068 Uiso 1 1 calc R . . . .
C1B C 0.5854(3) 0.5700(3) 0.17089(17) 0.0573(6) Uani 1 1 d . U . . .
C1D C 0.2554(3) 0.3391(3) 0.09042(18) 0.0641(7) Uani 1 1 d . U . . .
H1DA H 0.214071 0.386536 0.053038 0.077 Uiso 1 1 calc R . . . .
H1DB H 0.196797 0.338042 0.132756 0.077 Uiso 1 1 calc R . . . .
C1E C 0.3056(3) 0.2142(3) 0.07108(17) 0.0648(7) Uani 1 1 d . U . . .
H1EA H 0.243938 0.183674 0.053324 0.078 Uiso 1 1 calc R . . . .
H1EB H 0.375020 0.213586 0.034514 0.078 Uiso 1 1 calc R . . . .
C1F C 0.2422(3) 0.1693(3) 0.3175(2) 0.0668(8) Uani 1 1 d . U . . .
H1F H 0.298364 0.098583 0.326363 0.080 Uiso 1 1 calc R . . . .
C1G C 0.1192(3) 0.1662(3) 0.3237(2) 0.0696(8) Uani 1 1 d . U . . .
H1G H 0.094611 0.092987 0.336097 0.084 Uiso 1 1 calc R . . . .
C1H C 0.3155(3) 0.5166(3) 0.11023(18) 0.0634(7) Uani 1 1 d . U . . .
H1HA H 0.265653 0.528118 0.155434 0.076 Uiso 1 1 calc R . . . .
H1HB H 0.266827 0.555963 0.073926 0.076 Uiso 1 1 calc R . . . .
C1I C 0.7282(3) 0.0672(3) 0.12695(19) 0.0649(7) Uani 1 1 d . U . . .
H1I H 0.749895 0.007469 0.162404 0.078 Uiso 1 1 calc R . . . .
C11 C 0.7276(3) 0.5909(3) 0.2455(2) 0.0738(8) Uani 1 1 d . U . . .
H11 H 0.752085 0.582216 0.289711 0.089 Uiso 1 1 calc R . . . .
C1K C 1.0129(3) 0.1244(4) 0.0677(2) 0.0750(9) Uani 1 1 d . U . . .
H1K H 1.051163 0.044715 0.062291 0.090 Uiso 1 1 calc R . . . .
C1L C 0.8344(3) 0.0315(3) 0.4749(2) 0.0667(7) Uani 1 1 d . U . . .
H1L H 0.885318 0.036908 0.506967 0.080 Uiso 1 1 calc R . . . .
C1M C 0.3896(4) 0.0191(3) 0.1168(2) 0.0772(9) Uani 1 1 d . U . . .
H1MA H 0.470912 0.011869 0.090556 0.093 Uiso 1 1 calc R . . . .
H1MB H 0.338066 -0.007019 0.088842 0.093 Uiso 1 1 calc R . . . .
C1N C 0.8793(3) -0.0359(3) 0.4184(2) 0.0655(7) Uani 1 1 d . U . . .
H1N H 0.960764 -0.075033 0.412170 0.079 Uiso 1 1 calc R . . . .
C1O C 0.7086(3) 0.1634(4) 0.01735(19) 0.0702(8) Uani 1 1 d . U . . .
H1O H 0.714961 0.179495 -0.031151 0.084 Uiso 1 1 calc R . . . .
C1Q C 0.9191(3) 0.2962(4) 0.1185(2) 0.0762(9) Uani 1 1 d . U . . .
H1Q H 0.884983 0.349876 0.152116 0.091 Uiso 1 1 calc R . . . .
C1R C 0.7539(3) 0.0560(4) 0.0531(2) 0.0755(9) Uani 1 1 d . U . . .
H1R H 0.794963 -0.013593 0.032515 0.091 Uiso 1 1 calc R . . . .
C1S C 0.3942(4) -0.0580(3) 0.1851(2) 0.0768(9) Uani 1 1 d . U . . .
H1SA H 0.315136 -0.042917 0.213905 0.092 Uiso 1 1 calc R . . . .
H1SB H 0.414792 -0.142475 0.176501 0.092 Uiso 1 1 calc R . . . .
C1T C 0.9827(3) 0.2141(4) 0.0133(2) 0.0801(9) Uani 1 1 d . U . . .
H1T H 0.998685 0.204653 -0.034446 0.096 Uiso 1 1 calc R . . . .
C1U C -0.1004(3) 0.2644(4) 0.3178(2) 0.0740(9) Uani 1 1 d . U . . .
H1UA H -0.131384 0.245111 0.366017 0.111 Uiso 1 1 calc GR . . . .
H1UB H -0.109674 0.203865 0.289999 0.111 Uiso 1 1 calc GR . . . .
H1UC H -0.145122 0.341401 0.301296 0.111 Uiso 1 1 calc GR . . . .
C1V C 0.9751(3) 0.1763(4) 0.1311(2) 0.0725(8) Uani 1 1 d . U . . .
H1V H 0.985773 0.136627 0.175216 0.087 Uiso 1 1 calc R . . . .
C23 C 0.6578(4) 0.6160(4) 0.1143(3) 0.0919(11) Uani 1 1 d . U . . .
H23 H 0.634892 0.625708 0.069688 0.110 Uiso 1 1 calc R . . . .
C1Z C 0.9235(4) 0.3219(4) 0.0445(2) 0.0865(10) Uani 1 1 d . U . . .
H1Z H 0.893285 0.395578 0.020854 0.104 Uiso 1 1 calc R . . . .
C21 C 0.7984(4) 0.6351(5) 0.1881(3) 0.0971(11) Uani 1 1 d . U . . .
H21 H 0.870670 0.656448 0.193839 0.116 Uiso 1 1 calc R . . . .
C24 C 0.7648(5) 0.6477(5) 0.1243(3) 0.1108(13) Uani 1 1 d . U . . .
H24 H 0.813735 0.678044 0.086083 0.133 Uiso 1 1 calc R . . . .
O8 O 0.51625(16) 0.13742(18) 0.44079(9) 0.0487(4) Uani 1 1 d . U . . .
C26 C 0.3324(2) 0.2487(3) 0.49516(14) 0.0478(5) Uani 1 1 d . U . . .
C25 C 0.4654(2) 0.2021(3) 0.50049(14) 0.0463(5) Uani 1 1 d . U . . .
O4 O 0.28292(18) 0.31060(19) 0.55563(10) 0.0550(5) Uani 1 1 d . U . . .
C27 C 0.5557(4) 0.5215(4) 0.3615(2) 0.0816(9) Uani 1 1 d . U . . .
H27A H 0.593606 0.587801 0.366477 0.098 Uiso 1 1 calc R . . . .
H27B H 0.608111 0.446842 0.376738 0.098 Uiso 1 1 calc R . . . .
C29 C 0.1559(3) 0.3613(3) 0.55906(18) 0.0621(7) Uani 1 1 d . U . . .
H29A H 0.114261 0.337445 0.604670 0.075 Uiso 1 1 calc R . . . .
H29B H 0.122719 0.329951 0.523692 0.075 Uiso 1 1 calc R . . . .
C28 C 0.4329(5) 0.5349(4) 0.4055(2) 0.0870(10) Uani 1 1 d . U . . .
H28A H 0.384749 0.485594 0.389505 0.104 Uiso 1 1 calc R . . . .
H28B H 0.442429 0.507756 0.454038 0.104 Uiso 1 1 calc R . . . .
O10 O 0.1790(3) 0.5277(2) 0.47829(16) 0.0811(7) Uani 1 1 d . U . A -1
C30 C 0.1331(4) 0.4944(4) 0.5477(2) 0.0712(8) Uani 1 1 d . U . . .
C32 C 0.1737(4) 0.6548(4) 0.4668(3) 0.0949(11) Uani 1 1 d . U . A -1
H32A H 0.207512 0.681577 0.503585 0.114 Uiso 1 1 calc R . . A -1
H32B H 0.089650 0.697472 0.467347 0.114 Uiso 1 1 calc R . . A -1
C31 C 0.2446(5) 0.6799(5) 0.3984(3) 0.0969(11) Uani 1 1 d . U . A -1
H31A H 0.228071 0.630776 0.365027 0.116 Uiso 1 1 calc R . . A -1
H31B H 0.217905 0.763706 0.381761 0.116 Uiso 1 1 calc R . . A -1
H26A H 0.295(3) 0.177(3) 0.4953(16) 0.047(7) Uiso 1 1 d . . . . .
H26B H 0.322(3) 0.303(3) 0.4528(19) 0.057(9) Uiso 1 1 d . . . . .
H25A H 0.474(3) 0.152(3) 0.5424(18) 0.053(8) Uiso 1 1 d . . . . .
H30A H 0.041(4) 0.533(4) 0.5581(19) 0.068(10) Uiso 1 1 d . . . . .
H25B H 0.506(3) 0.266(3) 0.5013(17) 0.056(9) Uiso 1 1 d . . . . .
H30B H 0.182(5) 0.525(5) 0.576(3) 0.101(15) Uiso 1 1 d . . . . .
O11 O 0.3723(3) 0.6567(3) 0.40032(16) 0.0885(7) Uani 1 1 d . U . . .
F1 F 0.2168(2) 0.7217(3) 0.22867(15) 0.0961(7) Uani 1 1 d . U . . .
P1 P 0.08502(7) 0.79444(7) 0.21676(4) 0.05525(19) Uani 1 1 d . U . . .
F5 F 0.0754(2) 0.7032(3) 0.16327(16) 0.1069(9) Uani 1 1 d . U . . .
F4 F 0.0957(3) 0.8835(3) 0.26933(18) 0.1148(10) Uani 1 1 d . U . . .
F2 F 0.0254(3) 0.7160(3) 0.27913(17) 0.1205(10) Uani 1 1 d . U . . .
F3 F 0.1468(3) 0.8715(4) 0.15387(16) 0.1226(10) Uani 1 1 d . U . . .
F6 F -0.0470(2) 0.8657(3) 0.20543(16) 0.1012(8) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 C7 2.028(3) . ?
Fe1 C17 2.031(3) . ?
Fe1 C1I 2.039(3) . ?
Fe1 C1K 2.033(3) . ?
Fe1 C1O 2.044(4) . ?
Fe1 C1Q 2.034(4) . ?
Fe1 C1R 2.046(4) . ?
Fe1 C1T 2.031(3) . ?
Fe1 C1V 2.040(3) . ?
Fe1 C1Z 2.026(4) . ?
O1 C16 1.421(4) . ?
O1 C1B 1.371(4) . ?
O2 C22 1.374(3) . ?
O2 C14 1.435(3) . ?
O3 C15 1.426(4) . ?
O3 C1S 1.429(4) . ?
O5 C1D 1.420(4) . ?
O5 C1H 1.426(4) . ?
O6 C1E 1.409(4) . ?
O6 C1M 1.416(5) . ?
N1 C8 1.496(3) . ?
N1 C9 1.500(3) . ?
O7 C13 1.351(4) . ?
O7 C27 1.419(4) . ?
C20 C9 1.502(4) . ?
C20 C10 1.382(4) . ?
C20 C1F 1.375(4) . ?
C22 C6 1.400(4) . ?
C22 C19 1.384(4) . ?
C6 C1A 1.379(4) . ?
C6 O8 1.370(3) . ?
C7 C8 1.488(4) . ?
C7 C17 1.424(4) . ?
C7 C1I 1.416(4) . ?
C10 C12 1.387(5) . ?
C12 C18 1.380(5) . ?
C13 C1B 1.395(5) . ?
C13 C11 1.379(5) . ?
C14 C15 1.491(5) . ?
C16 C1H 1.477(5) . ?
C17 C1O 1.419(4) . ?
C18 C1G 1.377(5) . ?
C18 C1U 1.505(5) . ?
C19 C1N 1.370(5) . ?
C1A C1L 1.386(4) . ?
C1B C23 1.382(5) . ?
C1D C1E 1.486(5) . ?
C1F C1G 1.387(5) . ?
C1I C1R 1.430(5) . ?
C11 C21 1.374(7) . ?
C1K C1T 1.405(6) . ?
C1K C1V 1.395(5) . ?
C1L C1N 1.381(5) . ?
C1M C1S 1.499(6) . ?
C1O C1R 1.371(6) . ?
C1Q C1V 1.388(6) . ?
C1Q C1Z 1.423(6) . ?
C1T C1Z 1.422(7) . ?
C23 C24 1.386(7) . ?
C21 C24 1.335(8) . ?
O8 C25 1.424(3) . ?
C26 C25 1.501(4) . ?
C26 O4 1.417(3) . ?
O4 C29 1.424(4) . ?
C27 C28 1.498(7) . ?
C29 C30 1.480(5) . ?
C28 O11 1.410(6) . ?
O10 C30 1.400(5) . ?
O10 C32 1.432(5) . ?
C32 C31 1.467(7) . ?
C31 O11 1.419(6) . ?
F1 P1 1.581(2) . ?
P1 F5 1.589(3) . ?
P1 F4 1.560(3) . ?
P1 F2 1.567(3) . ?
P1 F3 1.575(3) . ?
P1 F6 1.575(2) . ?

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
C7 Fe1 C17 41.09(12) . . ?
C7 Fe1 C1I 40.75(12) . . ?
C7 Fe1 C1K 148.20(14) . . ?
C7 Fe1 C1O 69.06(12) . . ?
C7 Fe1 C1Q 111.23(14) . . ?
C7 Fe1 C1R 68.36(12) . . ?
C7 Fe1 C1T 171.24(15) . . ?
C7 Fe1 C1V 118.39(13) . . ?
C17 Fe1 C1I 68.27(14) . . ?
C17 Fe1 C1K 167.30(14) . . ?
C17 Fe1 C1O 40.76(13) . . ?
C17 Fe1 C1Q 120.46(15) . . ?
C17 Fe1 C1R 67.09(15) . . ?
C17 Fe1 C1T 130.86(15) . . ?
C17 Fe1 C1V 152.38(14) . . ?
C1I Fe1 C1O 68.23(17) . . ?
C1I Fe1 C1R 40.97(15) . . ?
C1I Fe1 C1V 108.81(16) . . ?
C1K Fe1 C1I 114.26(16) . . ?
C1K Fe1 C1O 127.33(15) . . ?
C1K Fe1 C1Q 68.04(18) . . ?
C1K Fe1 C1R 106.10(17) . . ?
C1K Fe1 C1V 40.07(15) . . ?
C1O Fe1 C1R 39.18(17) . . ?
C1Q Fe1 C1I 131.50(16) . . ?
C1Q Fe1 C1O 151.86(18) . . ?
C1Q Fe1 C1R 168.85(18) . . ?
C1Q Fe1 C1V 39.84(17) . . ?
C1T Fe1 C1I 145.89(17) . . ?
C1T Fe1 C1K 40.45(17) . . ?
C1T Fe1 C1O 106.69(16) . . ?
C1T Fe1 C1Q 68.65(18) . . ?
C1T Fe1 C1R 113.57(17) . . ?
C1T Fe1 C1V 67.53(16) . . ?
C1V Fe1 C1O 165.88(16) . . ?
C1V Fe1 C1R 129.78(18) . . ?
C1Z Fe1 C7 133.21(17) . . ?
C1Z Fe1 C17 110.93(16) . . ?
C1Z Fe1 C1I 171.57(17) . . ?
C1Z Fe1 C1K 68.49(19) . . ?
C1Z Fe1 C1O 117.04(18) . . ?
C1Z Fe1 C1Q 41.05(18) . . ?
C1Z Fe1 C1R 147.14(19) . . ?
C1Z Fe1 C1T 41.04(19) . . ?
C1Z Fe1 C1V 67.75(17) . . ?
C1B O1 C16 117.1(3) . . ?
C22 O2 C14 115.6(2) . . ?
C15 O3 C1S 110.8(2) . . ?
C1D O5 C1H 112.4(2) . . ?
C1E O6 C1M 112.5(3) . . ?
C8 N1 C9 114.11(19) . . ?
C13 O7 C27 120.9(3) . . ?
C10 C20 C9 121.0(3) . . ?
C1F C20 C9 121.1(3) . . ?
C1F C20 C10 118.0(3) . . ?
O2 C22 C6 116.1(2) . . ?
O2 C22 C19 124.4(2) . . ?
C19 C22 C6 119.5(3) . . ?
C1A C6 C22 119.5(2) . . ?
O8 C6 C22 115.7(2) . . ?
O8 C6 C1A 124.8(2) . . ?
C8 C7 Fe1 129.28(19) . . ?
C17 C7 Fe1 69.59(15) . . ?
C17 C7 C8 126.0(2) . . ?
C1I C7 Fe1 70.05(16) . . ?
C1I C7 C8 126.8(3) . . ?
C1I C7 C17 107.0(3) . . ?
C7 C8 N1 109.9(2) . . ?
N1 C9 C20 111.0(2) . . ?
C20 C10 C12 121.0(3) . . ?
C18 C12 C10 121.2(3) . . ?
O7 C13 C1B 115.0(3) . . ?
O7 C13 C11 125.3(3) . . ?
C11 C13 C1B 119.6(3) . . ?
O2 C14 C15 108.4(2) . . ?
O3 C15 C14 109.9(2) . . ?
O1 C16 C1H 109.3(3) . . ?
C7 C17 Fe1 69.32(15) . . ?
C1O C17 Fe1 70.10(18) . . ?
C1O C17 C7 108.5(3) . . ?
C12 C18 C1U 121.4(3) . . ?
C1G C18 C12 117.4(3) . . ?
C1G C18 C1U 121.2(3) . . ?
C1N C19 C22 120.6(3) . . ?
C6 C1A C1L 120.3(3) . . ?
O1 C1B C13 116.1(3) . . ?
O1 C1B C23 124.9(3) . . ?
C23 C1B C13 119.0(3) . . ?
O5 C1D C1E 108.8(3) . . ?
O6 C1E C1D 109.1(3) . . ?
C20 C1F C1G 120.8(3) . . ?
C18 C1G C1F 121.6(3) . . ?
O5 C1H C16 109.6(3) . . ?
C7 C1I Fe1 69.20(17) . . ?
C7 C1I C1R 107.1(3) . . ?
C1R C1I Fe1 69.8(2) . . ?
C21 C11 C13 120.0(4) . . ?
C1T C1K Fe1 69.7(2) . . ?
C1V C1K Fe1 70.3(2) . . ?
C1V C1K C1T 107.8(4) . . ?
C1N C1L C1A 119.9(3) . . ?
O6 C1M C1S 108.8(3) . . ?
C19 C1N C1L 120.1(3) . . ?
C17 C1O Fe1 69.14(18) . . ?
C1R C1O Fe1 70.5(2) . . ?
C1R C1O C17 107.7(3) . . ?
C1V C1Q Fe1 70.3(2) . . ?
C1V C1Q C1Z 107.4(4) . . ?
C1Z C1Q Fe1 69.2(2) . . ?
C1I C1R Fe1 69.2(2) . . ?
C1O C1R Fe1 70.3(2) . . ?
C1O C1R C1I 109.7(3) . . ?
O3 C1S C1M 108.7(3) . . ?
C1K C1T Fe1 69.8(2) . . ?
C1K C1T C1Z 107.8(4) . . ?
C1Z C1T Fe1 69.3(2) . . ?
C1K C1V Fe1 69.7(2) . . ?
C1Q C1V Fe1 69.8(2) . . ?
C1Q C1V C1K 109.6(4) . . ?
C1B C23 C24 119.8(5) . . ?
C1Q C1Z Fe1 69.7(2) . . ?
C1Q C1Z C1T 107.3(4) . . ?
C1T C1Z Fe1 69.7(2) . . ?
C24 C21 C11 120.8(4) . . ?
C21 C24 C23 120.8(5) . . ?
C6 O8 C25 116.9(2) . . ?
O4 C26 C25 106.3(2) . . ?
O8 C25 C26 107.1(2) . . ?
C26 O4 C29 113.8(2) . . ?
O7 C27 C28 108.6(3) . . ?
O4 C29 C30 111.5(3) . . ?
O11 C28 C27 109.7(4) . . ?
C30 O10 C32 111.2(3) . . ?
O10 C30 C29 108.8(3) . . ?
O10 C32 C31 108.1(4) . . ?
O11 C31 C32 113.2(4) . . ?
C28 O11 C31 116.9(4) . . ?
F1 P1 F5 90.75(14) . . ?
F4 P1 F1 88.73(15) . . ?
F4 P1 F5 179.47(16) . . ?
F4 P1 F2 89.6(2) . . ?
F4 P1 F3 90.8(2) . . ?
F4 P1 F6 91.45(16) . . ?
F2 P1 F1 90.86(17) . . ?
F2 P1 F5 90.5(2) . . ?
F2 P1 F3 179.1(2) . . ?
F2 P1 F6 88.49(17) . . ?
F3 P1 F1 88.30(17) . . ?
F3 P1 F5 89.1(2) . . ?
F6 P1 F1 179.32(18) . . ?
F6 P1 F5 89.07(15) . . ?
F6 P1 F3 92.35(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.685
_oxdiff_exptl_absorpt_empirical_full_min 0.597
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1pf6-a_123k
_database_code_depnum_ccdc_archive 'CCDC 2033784'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_chemical_formula_moiety         'C19 H22 Fe N, C28 H40 O10, F6 P'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHONPF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2781(2)
_cell_length_b                   11.2893(2)
_cell_length_c                   19.2130(3)
_cell_angle_alpha                83.4320(10)
_cell_angle_beta                 81.5860(10)
_cell_angle_gamma                76.3350(10)
_cell_volume                     2343.29(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20674
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.4790
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31533
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.651
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -65.00   0.50    0.05    --  -46.57-139.00-106.00   72
  2  ω   -120.00 -95.00   0.50    0.10    -- -102.00-139.00-106.00   50
  3  ω   -159.00-110.00   0.50    0.10    -- -102.00 -94.00   0.00   98
  4  ω   -147.00-122.00   0.50    0.10    -- -102.00-130.00  67.00   50
  5  ω   -113.00 -87.00   0.50    0.05    --  -46.57-130.00  67.00   52
  6  ω   -119.00 -88.00   0.50    0.10    -- -102.00 -15.00 -60.00   62
  7  ω    -85.00 -29.00   0.50    0.10    -- -102.00  77.00 -90.00  112
  8  ω    -63.00 -37.00   0.50    0.10    -- -102.00 125.00-120.00   52
  9  ω    -90.00 -40.00   0.50    0.05    --  -46.57 139.00 -46.00  100
 10  ω    -69.00 -44.00   0.50    0.10    -- -102.00  61.00-180.00   50
 11  ω   -112.00 -74.00   0.50    0.10    -- -102.00 125.00-120.00   76
 12  ω   -122.00 -30.00   0.50    0.10    -- -102.00 139.00 -46.00  184
 13  ω    -63.00 -32.00   0.50    0.10    -- -102.00  61.00 120.00   62
 14  ω    -81.00 -56.00   0.50    0.05    --  -46.57 130.00 139.00   50
 15  ω   -111.00 -29.00   0.50    0.10    -- -102.00 125.00 120.00  164
 16  ω   -112.00 -30.00   0.50    0.10    -- -102.00 130.00 139.00  164
 17  ω   -174.00 -98.00   0.50    0.10    -- -102.00 -45.00-120.00  152
 18  ω   -175.00-134.00   0.50    0.10    -- -102.00 -15.00 -60.00   82
 19  ω     24.00  96.00   0.50    0.05    --   46.57-130.00  67.00  144
 20  ω     73.00  98.00   0.50    0.10    --  104.61-130.00  67.00   50
 21  ω     67.00 110.00   0.50    0.10    --  104.61-125.00   0.00   86
 22  ω     80.00 108.00   0.50    0.10    --  104.61 -77.00  60.00   56
 23  ω     38.00  73.00   0.50    0.10    --  104.61 -61.00 -60.00   70
 24  ω     33.00  68.00   0.50    0.10    --  104.61 -94.00-120.00   70
 25  ω     37.00  71.00   0.50    0.10    --  104.61 -61.00-150.00   68
 26  ω     32.00  73.00   0.50    0.10    --  104.61 -61.00 -90.00   82
 27  ω     66.00  92.00   0.50    0.10    --  104.61-139.00-106.00   52
 28  ω     40.00  65.00   0.50    0.05    --   46.57-139.00-106.00   50
 29  ω     41.00 105.00   0.50    0.10    --  104.61 -94.00  30.00  128
 30  ω     48.00  96.00   0.50    0.10    --  104.61 -94.00  60.00   96
 31  ω     35.00  75.00   0.50    0.10    --  104.61 -77.00  60.00   80
 32  ω     92.00 173.00   0.50    0.10    --  104.61  45.00 120.00  162
 33  ω    105.00 131.00   0.50    0.10    --  104.61 130.00 139.00   52
 34  ω     92.00 176.00   0.50    0.10    --  104.61  45.00  60.00  168
 35  ω     85.00 129.00   0.50    0.10    --  104.61 139.00 -46.00   88
 36  ω     69.00 114.00   0.50    0.05    --   46.57 139.00 -46.00   90
 37  ω     34.00 116.00   0.50    0.05    --   46.57  77.00 120.00  164
 38  ω    -26.00  27.00   0.50    0.05    --   46.57 -19.00-120.00  106
 39  ω    -22.00  41.00   0.50    0.05    --   46.57 -37.00-150.00  126
 40  ω    -26.00  28.00   0.50    0.05    --   46.57 -19.00 150.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603277000
_diffrn_orient_matrix_UB_12      -0.1104211000
_diffrn_orient_matrix_UB_13      0.0188415000
_diffrn_orient_matrix_UB_21      0.0082328000
_diffrn_orient_matrix_UB_22      -0.0173591000
_diffrn_orient_matrix_UB_23      -0.0790734000
_diffrn_orient_matrix_UB_31      0.1279110000
_diffrn_orient_matrix_UB_32      -0.0858222000
_diffrn_orient_matrix_UB_33      0.0028421000
_diffrn_oxdiff_digest_frames     
;
019048314a605c2b2a7c1978695c4339d800072ff22
;
_diffrn_oxdiff_digest_hkl        
;
0135c564717ae82c78ee463d3ddf92263d62a0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8917
_reflns_number_total             9414
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      0.871
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C37(H37A,H37B), C36(H36A,H36B), C35(H35A,H35B), C8(H8A,H8B),
 C34(H34A,H34B), C44(H44A,H44B), C7(H7A,H7B), C23(H23A,H23B), C20(H20A,H20B),
 C45(H45A,H45B), C21(H21A,H21B), C33(H33A,H33B), C22(H22A,H22B), C31(H31A,H31B),
  C30(H30A,H30B), C46(H46A,H46B), C47(H47A,H47B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C6(H6), C10(H10), C17(H17), C14(H14), C39(H39), C18(H18), C28(H28),
 C5(H5), C41(H41), C13(H13), C40(H40), C16(H16), C12(H12), C2(H2), C3(H3),
 C11(H11), C15(H15), C25(H25), C27(H27), C26(H26)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82517(2) 0.68142(2) 0.08132(2) 0.02005(7) Uani 1 1 d . . . . .
O8 O 0.50960(9) 0.63842(9) 0.44184(5) 0.0217(2) Uani 1 1 d . . . . .
O7 O 0.27761(9) 0.81584(9) 0.55951(5) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.48529(10) 1.03577(10) 0.16640(5) 0.0259(2) Uani 1 1 d . . . . .
O10 O 0.46827(10) 0.47467(9) 0.21998(5) 0.0243(2) Uani 1 1 d . . . . .
O2 O 0.35272(9) 0.90344(9) 0.09617(6) 0.0249(2) Uani 1 1 d . . . . .
O9 O 0.58983(10) 0.50367(9) 0.33629(5) 0.0233(2) Uani 1 1 d . . . . .
O6 O 0.16847(10) 1.03889(10) 0.48345(6) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.32453(10) 0.65686(10) 0.12965(6) 0.0280(2) Uani 1 1 d . . . . .
O4 O 0.53304(10) 1.02180(11) 0.29454(6) 0.0297(2) Uani 1 1 d . . . . .
O5 O 0.36206(10) 1.16527(10) 0.39902(6) 0.0307(2) Uani 1 1 d . . . . .
N1 N 0.47065(10) 0.73256(11) 0.22125(6) 0.0187(2) Uani 1 1 d . . . . .
H1A H 0.431227 0.769847 0.185108 0.022 Uiso 1 1 calc R . . . .
H1B H 0.466601 0.654261 0.225056 0.022 Uiso 1 1 calc R . . . .
C9 C 0.65757(12) 0.68383(13) 0.13856(8) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.27321(13) 0.78201(13) 0.29858(7) 0.0216(3) Uani 1 1 d . . . . .
C38 C 0.63159(13) 0.58149(12) 0.43665(7) 0.0198(3) Uani 1 1 d . . . . .
C37 C 0.46128(13) 0.70480(13) 0.50254(7) 0.0206(3) Uani 1 1 d . . . . .
H37A H 0.501441 0.771861 0.502646 0.025 Uiso 1 1 calc R . . . .
H37B H 0.474042 0.651572 0.545409 0.025 Uiso 1 1 calc R . . . .
C36 C 0.32570(13) 0.75284(13) 0.49800(7) 0.0204(3) Uani 1 1 d . . . . .
H36A H 0.312855 0.807952 0.455827 0.024 Uiso 1 1 calc R . . . .
H36B H 0.285844 0.685974 0.496616 0.024 Uiso 1 1 calc R . . . .
C42 C 0.79811(14) 0.44986(13) 0.36900(8) 0.0250(3) Uani 1 1 d . . . . .
H42 H 0.827619 0.403791 0.330422 0.030 Uiso 1 1 calc R . . . .
C43 C 0.67560(13) 0.50987(12) 0.37903(7) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.18234(14) 0.88271(14) 0.28070(8) 0.0257(3) Uani 1 1 d . . . . .
H6 H 0.203054 0.956928 0.264532 0.031 Uiso 1 1 calc R . . . .
C10 C 0.64336(13) 0.73927(14) 0.06857(8) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.602242 0.819079 0.056749 0.028 Uiso 1 1 calc R . . . .
C29 C 0.61848(13) 1.05947(13) 0.24467(8) 0.0223(3) Uani 1 1 d . . . . .
C24 C 0.59029(14) 1.07122(13) 0.17509(8) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.14818(13) 0.86726(14) 0.56378(8) 0.0234(3) Uani 1 1 d . . . . .
H35A H 0.108412 0.842458 0.609567 0.028 Uiso 1 1 calc R . . . .
H35B H 0.114169 0.836261 0.527901 0.028 Uiso 1 1 calc R . . . .
C17 C 1.01048(13) 0.61703(16) 0.06481(8) 0.0284(3) Uani 1 1 d . . . . .
H17 H 1.050307 0.537222 0.055832 0.034 Uiso 1 1 calc R . . . .
C8 C 0.60327(12) 0.74030(13) 0.20544(7) 0.0204(3) Uani 1 1 d . . . . .
H8A H 0.609216 0.825223 0.201060 0.024 Uiso 1 1 calc R . . . .
H8B H 0.648092 0.697817 0.243754 0.024 Uiso 1 1 calc R . . . .
C14 C 0.91708(15) 0.78841(15) 0.12292(9) 0.0300(3) Uani 1 1 d . . . . .
H14 H 0.884984 0.840481 0.158575 0.036 Uiso 1 1 calc R . . . .
C39 C 0.71084(13) 0.58826(13) 0.48405(8) 0.0238(3) Uani 1 1 d . . . . .
H39 H 0.682097 0.634443 0.522642 0.029 Uiso 1 1 calc R . . . .
C18 C 0.97687(14) 0.66310(15) 0.13227(8) 0.0277(3) Uani 1 1 d . . . . .
H18 H 0.991474 0.618829 0.175238 0.033 Uiso 1 1 calc R . . . .
C34 C 0.12251(13) 1.00411(14) 0.55352(8) 0.0251(3) Uani 1 1 d . . . . .
H34A H 0.034674 1.037753 0.561829 0.030 Uiso 1 1 calc R . . . .
H34B H 0.162051 1.035507 0.586711 0.030 Uiso 1 1 calc R . . . .
C28 C 0.72555(14) 1.08777(14) 0.25790(9) 0.0281(3) Uani 1 1 d . . . . .
H28 H 0.745592 1.077909 0.303795 0.034 Uiso 1 1 calc R . . . .
C4 C 0.02620(14) 0.76423(14) 0.31123(8) 0.0248(3) Uani 1 1 d . . . . .
C44 C 0.61267(14) 0.39230(13) 0.30195(8) 0.0241(3) Uani 1 1 d . . . . .
H44A H 0.639753 0.322435 0.334728 0.029 Uiso 1 1 calc R . . . .
H44B H 0.676526 0.392803 0.262237 0.029 Uiso 1 1 calc R . . . .
C5 C 0.06019(14) 0.87330(15) 0.28684(8) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.000371 0.941463 0.274332 0.034 Uiso 1 1 calc R . . . .
C7 C 0.40618(13) 0.78893(14) 0.28756(7) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.411913 0.873800 0.284466 0.027 Uiso 1 1 calc R . . . .
H7B H 0.446106 0.746341 0.327628 0.027 Uiso 1 1 calc R . . . .
C23 C 0.43691(16) 1.07645(14) 0.10123(9) 0.0307(3) Uani 1 1 d . . . . .
H23A H 0.496551 1.044503 0.062335 0.037 Uiso 1 1 calc R . . . .
H23B H 0.419230 1.165074 0.094705 0.037 Uiso 1 1 calc R . . . .
C41 C 0.87730(14) 0.45825(14) 0.41648(9) 0.0278(3) Uani 1 1 d . . . . .
H41 H 0.959702 0.418221 0.409451 0.033 Uiso 1 1 calc R . . . .
C20 C 0.29064(15) 0.72988(15) 0.06759(8) 0.0288(3) Uani 1 1 d . . . . .
H20A H 0.224982 0.703527 0.050579 0.035 Uiso 1 1 calc R . . . .
H20B H 0.360433 0.721103 0.030992 0.035 Uiso 1 1 calc R . . . .
C45 C 0.49553(15) 0.38392(13) 0.27696(8) 0.0270(3) Uani 1 1 d . . . . .
H45A H 0.503899 0.303256 0.261404 0.032 Uiso 1 1 calc R . . . .
H45B H 0.428921 0.396470 0.315388 0.032 Uiso 1 1 calc R . . . .
C13 C 0.72552(14) 0.56095(14) 0.13255(9) 0.0274(3) Uani 1 1 d . . . . .
H13 H 0.747965 0.503631 0.169806 0.033 Uiso 1 1 calc R . . . .
C40 C 0.83360(14) 0.52589(14) 0.47391(9) 0.0278(3) Uani 1 1 d . . . . .
H40 H 0.886332 0.529932 0.506087 0.033 Uiso 1 1 calc R . . . .
C16 C 0.97239(15) 0.71482(17) 0.01308(9) 0.0321(4) Uani 1 1 d . . . . .
H16 H 0.983211 0.710325 -0.035549 0.039 Uiso 1 1 calc R . . . .
C21 C 0.24868(14) 0.86029(16) 0.08396(8) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.210984 0.909215 0.044753 0.034 Uiso 1 1 calc R . . . .
H21B H 0.188080 0.867174 0.125550 0.034 Uiso 1 1 calc R . . . .
C33 C 0.16525(15) 1.16610(14) 0.47216(10) 0.0319(4) Uani 1 1 d . . . . .
H33A H 0.203924 1.190711 0.508348 0.038 Uiso 1 1 calc R . . . .
H33B H 0.080650 1.212173 0.474879 0.038 Uiso 1 1 calc R . . . .
C12 C 0.75286(15) 0.54154(15) 0.05977(9) 0.0318(4) Uani 1 1 d . . . . .
H12 H 0.796235 0.468996 0.041120 0.038 Uiso 1 1 calc R . . . .
C2 C 0.23910(15) 0.67319(14) 0.32490(9) 0.0298(3) Uani 1 1 d . . . . .
H2 H 0.298499 0.605660 0.338725 0.036 Uiso 1 1 calc R . . . .
C3 C 0.11770(15) 0.66455(15) 0.33069(9) 0.0311(3) Uani 1 1 d . . . . .
H3 H 0.096790 0.590816 0.347904 0.037 Uiso 1 1 calc R . . . .
C22 C 0.32167(15) 1.03212(14) 0.10256(9) 0.0307(3) Uani 1 1 d . . . . .
H22A H 0.269013 1.049764 0.146496 0.037 Uiso 1 1 calc R . . . .
H22B H 0.277392 1.073838 0.063880 0.037 Uiso 1 1 calc R . . . .
C11 C 0.70311(14) 0.65096(16) 0.02032(9) 0.0300(3) Uani 1 1 d . . . . .
H11 H 0.708534 0.663031 -0.028640 0.036 Uiso 1 1 calc R . . . .
C15 C 0.91511(16) 0.81993(16) 0.04941(9) 0.0334(4) Uani 1 1 d . . . . .
H15 H 0.881775 0.896763 0.028547 0.040 Uiso 1 1 calc R . . . .
C31 C 0.41794(16) 1.03867(15) 0.40699(8) 0.0297(3) Uani 1 1 d . . . . .
H31A H 0.370337 0.991521 0.388021 0.036 Uiso 1 1 calc R . . . .
H31B H 0.421591 1.011849 0.456582 0.036 Uiso 1 1 calc R . . . .
C19 C -0.10556(14) 0.75298(16) 0.31658(9) 0.0314(3) Uani 1 1 d . . . . .
H19A H -0.136843 0.738902 0.365294 0.047 Uiso 1 1 calc GR . . . .
H19B H -0.109454 0.685702 0.291278 0.047 Uiso 1 1 calc GR . . . .
H19C H -0.154226 0.827186 0.296570 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.54542(16) 1.01985(16) 0.36776(8) 0.0309(3) Uani 1 1 d . . . . .
H30A H 0.584297 1.084513 0.375368 0.037 Uiso 1 1 calc R . . . .
H30B H 0.595355 0.942001 0.383921 0.037 Uiso 1 1 calc R . . . .
C46 C 0.36947(17) 0.45524(16) 0.18664(9) 0.0343(4) Uani 1 1 d . . . . .
H46A H 0.292400 0.477766 0.216961 0.041 Uiso 1 1 calc R . . . .
H46B H 0.382951 0.369429 0.178850 0.041 Uiso 1 1 calc R . . . .
C47 C 0.36305(18) 0.53126(16) 0.11752(9) 0.0355(4) Uani 1 1 d . . . . .
H47A H 0.443272 0.516271 0.089623 0.043 Uiso 1 1 calc R . . . .
H47B H 0.305462 0.508830 0.091363 0.043 Uiso 1 1 calc R . . . .
C32 C 0.23220(16) 1.19230(16) 0.40067(9) 0.0344(4) Uani 1 1 d . . . . .
H32A H 0.211126 1.144684 0.367277 0.041 Uiso 1 1 calc R . . . .
H32B H 0.204251 1.278099 0.385449 0.041 Uiso 1 1 calc R . . . .
C25 C 0.66780(18) 1.11536(18) 0.12105(10) 0.0389(4) Uani 1 1 d . . . . .
H25 H 0.648878 1.125140 0.074921 0.047 Uiso 1 1 calc R . . . .
C27 C 0.80330(16) 1.13087(17) 0.20296(11) 0.0387(4) Uani 1 1 d . . . . .
H27 H 0.875055 1.149863 0.212189 0.046 Uiso 1 1 calc R . . . .
C26 C 0.77448(19) 1.1453(2) 0.13561(12) 0.0471(5) Uani 1 1 d . . . . .
H26 H 0.826124 1.175283 0.099104 0.056 Uiso 1 1 calc R . . . .
F5 F 0.21817(8) 1.21986(9) 0.23001(5) 0.0332(2) Uani 1 1 d . . . . .
P1 P 0.08353(3) 1.29540(3) 0.21696(2) 0.02173(9) Uani 1 1 d . . . . .
F4 F 0.02526(9) 1.21960(10) 0.28334(5) 0.0381(2) Uani 1 1 d . . . . .
F3 F -0.05180(9) 1.37018(9) 0.20395(6) 0.0391(2) Uani 1 1 d . . . . .
F1 F 0.07222(8) 1.19617(10) 0.16649(5) 0.0373(2) Uani 1 1 d . . . . .
F6 F 0.09350(10) 1.39443(10) 0.26748(6) 0.0412(2) Uani 1 1 d . . . . .
F2 F 0.14156(10) 1.37047(11) 0.15050(5) 0.0434(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 C9 2.0389(14) . ?
Fe1 C10 2.0417(14) . ?
Fe1 C17 2.0342(15) . ?
Fe1 C14 2.0560(16) . ?
Fe1 C18 2.0505(15) . ?
Fe1 C13 2.0429(15) . ?
Fe1 C16 2.0406(16) . ?
Fe1 C12 2.0463(16) . ?
Fe1 C11 2.0433(16) . ?
Fe1 C15 2.0489(16) . ?
O8 C38 1.3685(17) . ?
O8 C37 1.4281(16) . ?
O7 C36 1.4211(16) . ?
O7 C35 1.4317(17) . ?
O3 C24 1.3739(18) . ?
O3 C23 1.4235(18) . ?
O10 C45 1.4268(18) . ?
O10 C46 1.4340(18) . ?
O2 C21 1.4304(18) . ?
O2 C22 1.4268(18) . ?
O9 C43 1.3757(18) . ?
O9 C44 1.4385(17) . ?
O6 C34 1.4163(18) . ?
O6 C33 1.4203(19) . ?
O1 C20 1.4167(18) . ?
O1 C47 1.417(2) . ?
O4 C29 1.3630(18) . ?
O4 C30 1.4309(18) . ?
O5 C31 1.420(2) . ?
O5 C32 1.420(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C8 1.5033(17) . ?
N1 C7 1.5009(17) . ?
C9 C10 1.432(2) . ?
C9 C8 1.4850(19) . ?
C9 C13 1.426(2) . ?
C1 C6 1.387(2) . ?
C1 C7 1.503(2) . ?
C1 C2 1.392(2) . ?
C38 C43 1.407(2) . ?
C38 C39 1.386(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.5088(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C43 1.384(2) . ?
C42 C41 1.392(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.421(2) . ?
C29 C24 1.403(2) . ?
C29 C28 1.384(2) . ?
C24 C25 1.383(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.498(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.418(2) . ?
C17 C16 1.429(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C18 1.419(2) . ?
C14 C15 1.419(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(2) . ?
C18 H18 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.390(2) . ?
C4 C5 1.386(2) . ?
C4 C3 1.393(2) . ?
C4 C19 1.509(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.497(2) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.495(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.491(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.418(2) . ?
C40 H40 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.417(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.501(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C11 H11 0.9300 . ?
C15 H15 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.502(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.498(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.397(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.363(3) . ?
C26 H26 0.9300 . ?
F5 P1 1.5958(9) . ?
P1 F4 1.6005(10) . ?
P1 F3 1.5998(10) . ?
P1 F1 1.6011(10) . ?
P1 F6 1.5952(10) . ?
P1 F2 1.5960(10) . ?

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
C9 Fe1 C10 41.07(6) . . ?
C9 Fe1 C14 110.68(6) . . ?
C9 Fe1 C18 119.80(6) . . ?
C9 Fe1 C13 40.90(6) . . ?
C9 Fe1 C16 167.05(7) . . ?
C9 Fe1 C12 68.54(6) . . ?
C9 Fe1 C11 68.84(6) . . ?
C9 Fe1 C15 130.50(7) . . ?
C10 Fe1 C14 121.75(6) . . ?
C10 Fe1 C18 155.02(6) . . ?
C10 Fe1 C13 68.68(6) . . ?
C10 Fe1 C16 127.53(6) . . ?
C10 Fe1 C12 68.25(6) . . ?
C10 Fe1 C11 40.70(6) . . ?
C10 Fe1 C15 110.30(7) . . ?
C17 Fe1 C9 151.63(6) . . ?
C17 Fe1 C10 163.92(6) . . ?
C17 Fe1 C14 68.40(7) . . ?
C17 Fe1 C18 40.63(6) . . ?
C17 Fe1 C13 116.13(6) . . ?
C17 Fe1 C16 41.05(7) . . ?
C17 Fe1 C12 104.78(7) . . ?
C17 Fe1 C11 124.82(6) . . ?
C17 Fe1 C15 68.38(7) . . ?
C18 Fe1 C14 40.44(7) . . ?
C13 Fe1 C14 129.04(7) . . ?
C13 Fe1 C18 107.55(7) . . ?
C13 Fe1 C12 40.58(7) . . ?
C13 Fe1 C11 68.46(7) . . ?
C13 Fe1 C15 167.90(7) . . ?
C16 Fe1 C14 68.41(7) . . ?
C16 Fe1 C18 68.50(6) . . ?
C16 Fe1 C13 149.77(7) . . ?
C16 Fe1 C12 115.90(7) . . ?
C16 Fe1 C11 106.09(7) . . ?
C16 Fe1 C15 40.55(7) . . ?
C12 Fe1 C14 164.96(7) . . ?
C12 Fe1 C18 125.89(7) . . ?
C12 Fe1 C15 151.20(7) . . ?
C11 Fe1 C14 154.39(7) . . ?
C11 Fe1 C18 162.89(7) . . ?
C11 Fe1 C12 40.44(7) . . ?
C11 Fe1 C15 119.20(7) . . ?
C15 Fe1 C14 40.43(7) . . ?
C15 Fe1 C18 67.97(7) . . ?
C38 O8 C37 116.52(11) . . ?
C36 O7 C35 113.40(11) . . ?
C24 O3 C23 116.52(12) . . ?
C45 O10 C46 110.76(11) . . ?
C22 O2 C21 111.35(11) . . ?
C43 O9 C44 115.42(11) . . ?
C34 O6 C33 112.48(12) . . ?
C47 O1 C20 111.50(12) . . ?
C29 O4 C30 119.62(12) . . ?
C31 O5 C32 114.75(12) . . ?
H1A N1 H1B 107.7 . . ?
C8 N1 H1A 108.8 . . ?
C8 N1 H1B 108.8 . . ?
C7 N1 H1A 108.8 . . ?
C7 N1 H1B 108.8 . . ?
C7 N1 C8 113.71(11) . . ?
C10 C9 Fe1 69.57(8) . . ?
C10 C9 C8 126.39(13) . . ?
C8 C9 Fe1 129.59(10) . . ?
C13 C9 Fe1 69.70(8) . . ?
C13 C9 C10 107.47(13) . . ?
C13 C9 C8 125.98(13) . . ?
C6 C1 C7 120.75(14) . . ?
C6 C1 C2 118.61(14) . . ?
C2 C1 C7 120.61(13) . . ?
O8 C38 C43 115.70(12) . . ?
O8 C38 C39 124.77(13) . . ?
C39 C38 C43 119.52(13) . . ?
O8 C37 H37A 110.4 . . ?
O8 C37 H37B 110.4 . . ?
O8 C37 C36 106.40(11) . . ?
H37A C37 H37B 108.6 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
O7 C36 C37 106.09(11) . . ?
O7 C36 H36A 110.5 . . ?
O7 C36 H36B 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.19(14) . . ?
C41 C42 H42 119.9 . . ?
O9 C43 C38 115.85(12) . . ?
O9 C43 C42 124.29(13) . . ?
C42 C43 C38 119.85(14) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.38(14) . . ?
C5 C6 H6 119.8 . . ?
Fe1 C10 H10 126.5 . . ?
C9 C10 Fe1 69.36(8) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 69.71(9) . . ?
C11 C10 C9 107.99(13) . . ?
C11 C10 H10 126.0 . . ?
O4 C29 C24 114.91(13) . . ?
O4 C29 C28 125.44(14) . . ?
C28 C29 C24 119.64(14) . . ?
O3 C24 C29 115.75(13) . . ?
O3 C24 C25 124.89(15) . . ?
C25 C24 C29 119.36(15) . . ?
O7 C35 H35A 109.4 . . ?
O7 C35 H35B 109.4 . . ?
O7 C35 C34 111.06(12) . . ?
H35A C35 H35B 108.0 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
Fe1 C17 H17 125.5 . . ?
C18 C17 Fe1 70.30(9) . . ?
C18 C17 H17 126.0 . . ?
C18 C17 C16 107.95(15) . . ?
C16 C17 Fe1 69.71(9) . . ?
C16 C17 H17 126.0 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 N1 109.32(11) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
Fe1 C14 H14 126.3 . . ?
C18 C14 Fe1 69.57(9) . . ?
C18 C14 H14 126.2 . . ?
C15 C14 Fe1 69.52(9) . . ?
C15 C14 H14 126.2 . . ?
C15 C14 C18 107.70(15) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.03(14) . . ?
C40 C39 H39 120.0 . . ?
Fe1 C18 H18 126.6 . . ?
C17 C18 Fe1 69.07(9) . . ?
C17 C18 C14 108.24(14) . . ?
C17 C18 H18 125.9 . . ?
C14 C18 Fe1 69.99(9) . . ?
C14 C18 H18 125.9 . . ?
O6 C34 C35 108.68(12) . . ?
O6 C34 H34A 110.0 . . ?
O6 C34 H34B 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.36(16) . . ?
C27 C28 H28 119.8 . . ?
C5 C4 C3 117.92(14) . . ?
C5 C4 C19 121.38(14) . . ?
C3 C4 C19 120.70(15) . . ?
O9 C44 H44A 110.1 . . ?
O9 C44 H44B 110.1 . . ?
O9 C44 C45 108.06(12) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.22(14) . . ?
C4 C5 H5 119.4 . . ?
N1 C7 C1 110.78(11) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O3 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
O3 C23 C22 108.63(13) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 119.99(14) . . ?
C40 C41 H41 120.0 . . ?
O1 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
O1 C20 C21 109.01(12) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
O10 C45 C44 109.45(12) . . ?
O10 C45 H45A 109.8 . . ?
O10 C45 H45B 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
Fe1 C13 H13 126.3 . . ?
C9 C13 Fe1 69.40(8) . . ?
C9 C13 H13 126.0 . . ?
C12 C13 Fe1 69.84(9) . . ?
C12 C13 C9 107.98(14) . . ?
C12 C13 H13 126.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.39(15) . . ?
C41 C40 H40 119.8 . . ?
Fe1 C16 H16 126.0 . . ?
C17 C16 Fe1 69.24(9) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 Fe1 70.04(9) . . ?
C15 C16 C17 107.48(14) . . ?
C15 C16 H16 126.3 . . ?
O2 C21 C20 108.71(12) . . ?
O2 C21 H21A 109.9 . . ?
O2 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O6 C33 H33A 109.9 . . ?
O6 C33 H33B 109.9 . . ?
O6 C33 C32 109.15(14) . . ?
H33A C33 H33B 108.3 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
Fe1 C12 H12 126.6 . . ?
C13 C12 Fe1 69.58(9) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 Fe1 69.67(9) . . ?
C11 C12 C13 108.54(14) . . ?
C11 C12 H12 125.7 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.61(14) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.22(15) . . ?
C2 C3 H3 119.4 . . ?
O2 C22 C23 109.18(12) . . ?
O2 C22 H22A 109.8 . . ?
O2 C22 H22B 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
Fe1 C11 H11 126.1 . . ?
C10 C11 Fe1 69.59(9) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 69.89(9) . . ?
C12 C11 C10 108.03(14) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C15 H15 126.4 . . ?
C14 C15 Fe1 70.05(9) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 Fe1 69.41(9) . . ?
C16 C15 C14 108.62(15) . . ?
C16 C15 H15 125.7 . . ?
O5 C31 H31A 110.1 . . ?
O5 C31 H31B 110.1 . . ?
O5 C31 C30 108.01(13) . . ?
H31A C31 H31B 108.4 . . ?
C30 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C30 C31 106.80(13) . . ?
O4 C30 H30A 110.4 . . ?
O4 C30 H30B 110.4 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
O10 C46 H46A 109.8 . . ?
O10 C46 H46B 109.8 . . ?
O10 C46 C47 109.44(14) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
O1 C47 C46 109.71(14) . . ?
O1 C47 H47A 109.7 . . ?
O1 C47 H47B 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O5 C32 C33 113.67(13) . . ?
O5 C32 H32A 108.8 . . ?
O5 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.13(17) . . ?
C26 C25 H25 119.9 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.06(17) . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.41(17) . . ?
C27 C26 H26 119.8 . . ?
F5 P1 F4 90.28(5) . . ?
F5 P1 F3 179.57(6) . . ?
F5 P1 F1 90.34(5) . . ?
F5 P1 F2 89.72(6) . . ?
F4 P1 F1 89.86(6) . . ?
F3 P1 F4 89.42(6) . . ?
F3 P1 F1 89.34(6) . . ?
F6 P1 F5 90.08(6) . . ?
F6 P1 F4 89.84(6) . . ?
F6 P1 F3 90.23(6) . . ?
F6 P1 F1 179.48(6) . . ?
F6 P1 F2 90.45(6) . . ?
F2 P1 F4 179.70(7) . . ?
F2 P1 F3 90.58(6) . . ?
F2 P1 F1 89.84(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C9 C10 C11 59.20(10) . . . . ?
Fe1 C9 C8 N1 171.98(10) . . . . ?
Fe1 C9 C13 C12 -59.40(11) . . . . ?
Fe1 C10 C11 C12 59.54(11) . . . . ?
Fe1 C17 C18 C14 -59.21(11) . . . . ?
Fe1 C17 C16 C15 59.86(11) . . . . ?
Fe1 C14 C18 C17 58.64(11) . . . . ?
Fe1 C14 C15 C16 -58.86(11) . . . . ?
Fe1 C13 C12 C11 -58.94(11) . . . . ?
Fe1 C16 C15 C14 59.26(11) . . . . ?
Fe1 C12 C11 C10 -59.36(11) . . . . ?
O8 C38 C43 O9 -1.58(18) . . . . ?
O8 C38 C43 C42 179.30(12) . . . . ?
O8 C38 C39 C40 179.63(13) . . . . ?
O8 C37 C36 O7 178.42(11) . . . . ?
O7 C35 C34 O6 66.01(15) . . . . ?
O3 C24 C25 C26 -178.02(17) . . . . ?
O3 C23 C22 O2 -72.54(16) . . . . ?
O10 C46 C47 O1 -68.48(19) . . . . ?
O9 C44 C45 O10 69.83(15) . . . . ?
O6 C33 C32 O5 -80.28(17) . . . . ?
O1 C20 C21 O2 70.16(16) . . . . ?
O4 C29 C24 O3 -4.05(19) . . . . ?
O4 C29 C24 C25 176.46(15) . . . . ?
O4 C29 C28 C27 -176.97(15) . . . . ?
O5 C31 C30 O4 -78.51(15) . . . . ?
C9 C10 C11 Fe1 -58.98(10) . . . . ?
C9 C10 C11 C12 0.56(17) . . . . ?
C9 C13 C12 Fe1 59.13(10) . . . . ?
C9 C13 C12 C11 0.19(18) . . . . ?
C1 C6 C5 C4 0.5(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C38 O8 C37 C36 -177.14(11) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C37 O8 C38 C43 175.92(12) . . . . ?
C37 O8 C38 C39 -2.8(2) . . . . ?
C36 O7 C35 C34 -110.23(13) . . . . ?
C42 C41 C40 C39 -1.3(2) . . . . ?
C43 O9 C44 C45 162.67(12) . . . . ?
C43 C38 C39 C40 1.0(2) . . . . ?
C43 C42 C41 C40 0.4(2) . . . . ?
C6 C1 C7 N1 -99.99(15) . . . . ?
C6 C1 C2 C3 2.3(2) . . . . ?
C10 C9 C8 N1 79.29(17) . . . . ?
C10 C9 C13 Fe1 59.56(10) . . . . ?
C10 C9 C13 C12 0.16(17) . . . . ?
C29 O4 C30 C31 151.69(13) . . . . ?
C29 C24 C25 C26 1.4(3) . . . . ?
C29 C28 C27 C26 -0.1(3) . . . . ?
C24 O3 C23 C22 -178.36(12) . . . . ?
C24 C29 C28 C27 1.8(2) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C35 O7 C36 C37 -179.70(11) . . . . ?
C17 C16 C15 Fe1 -59.35(11) . . . . ?
C17 C16 C15 C14 -0.09(18) . . . . ?
C8 N1 C7 C1 177.91(12) . . . . ?
C8 C9 C10 Fe1 124.77(14) . . . . ?
C8 C9 C10 C11 -176.03(14) . . . . ?
C8 C9 C13 Fe1 -124.83(14) . . . . ?
C8 C9 C13 C12 175.76(14) . . . . ?
C39 C38 C43 O9 177.21(12) . . . . ?
C39 C38 C43 C42 -1.9(2) . . . . ?
C18 C17 C16 Fe1 -60.16(11) . . . . ?
C18 C17 C16 C15 -0.30(18) . . . . ?
C18 C14 C15 Fe1 59.31(11) . . . . ?
C18 C14 C15 C16 0.45(18) . . . . ?
C34 O6 C33 C32 171.62(12) . . . . ?
C28 C29 C24 O3 177.07(13) . . . . ?
C28 C29 C24 C25 -2.4(2) . . . . ?
C28 C27 C26 C25 -0.9(3) . . . . ?
C44 O9 C43 C38 -150.36(12) . . . . ?
C44 O9 C43 C42 28.72(19) . . . . ?
C5 C4 C3 C2 -1.0(2) . . . . ?
C7 N1 C8 C9 -179.17(12) . . . . ?
C7 C1 C6 C5 175.87(14) . . . . ?
C7 C1 C2 C3 -175.74(15) . . . . ?
C23 O3 C24 C29 163.63(13) . . . . ?
C23 O3 C24 C25 -16.9(2) . . . . ?
C41 C42 C43 O9 -177.80(13) . . . . ?
C41 C42 C43 C38 1.2(2) . . . . ?
C20 O1 C47 C46 -166.78(14) . . . . ?
C45 O10 C46 C47 -166.41(14) . . . . ?
C13 C9 C10 Fe1 -59.65(10) . . . . ?
C13 C9 C10 C11 -0.44(17) . . . . ?
C13 C9 C8 N1 -95.50(16) . . . . ?
C13 C12 C11 Fe1 58.89(11) . . . . ?
C13 C12 C11 C10 -0.46(18) . . . . ?
C16 C17 C18 Fe1 59.79(11) . . . . ?
C16 C17 C18 C14 0.58(18) . . . . ?
C21 O2 C22 C23 -169.18(13) . . . . ?
C33 O6 C34 C35 -170.90(12) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
C2 C1 C7 N1 78.00(17) . . . . ?
C3 C4 C5 C6 1.1(2) . . . . ?
C22 O2 C21 C20 172.00(13) . . . . ?
C15 C14 C18 Fe1 -59.28(11) . . . . ?
C15 C14 C18 C17 -0.64(18) . . . . ?
C31 O5 C32 C33 69.99(18) . . . . ?
C19 C4 C5 C6 -178.77(14) . . . . ?
C19 C4 C3 C2 178.91(15) . . . . ?
C30 O4 C29 C24 -173.03(14) . . . . ?
C30 O4 C29 C28 5.8(2) . . . . ?
C46 O10 C45 C44 169.64(13) . . . . ?
C47 O1 C20 C21 178.85(13) . . . . ?
C32 O5 C31 C30 150.31(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.644
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1pf6-a_183k
_database_code_depnum_ccdc_archive 'CCDC 2033786'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2958(3)
_cell_length_b                   11.3414(3)
_cell_length_c                   19.2872(5)
_cell_angle_alpha                83.238(2)
_cell_angle_beta                 81.374(2)
_cell_angle_gamma                76.703(2)
_cell_volume                     2368.53(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    20739
_cell_measurement_theta_min      3.9500
_cell_measurement_theta_max      76.0960

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66572
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31546
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.020
_diffrn_reflns_theta_max         76.350
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9542
_reflns_number_gt                8932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+0.6714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9542
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17291(2) 0.81592(2) 0.91907(2) 0.02965(8) Uani 1 1 d . . . . .
O8 O 0.48818(10) 0.86177(11) 0.55867(6) 0.0310(2) Uani 1 1 d . . . . .
O7 O 0.72041(10) 0.68588(11) 0.44206(6) 0.0330(3) Uani 1 1 d . . . . .
O3 O 0.51623(11) 0.46527(12) 0.83330(6) 0.0370(3) Uani 1 1 d . . . . .
O9 O 0.40715(11) 0.99624(10) 0.66344(6) 0.0332(3) Uani 1 1 d . . . . .
O10 O 0.52647(12) 1.02641(11) 0.77991(6) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.64661(10) 0.59988(11) 0.90241(7) 0.0355(3) Uani 1 1 d . . . . .
O6 O 0.82856(12) 0.46449(11) 0.51772(7) 0.0411(3) Uani 1 1 d . . . . .
O1 O 0.66890(12) 0.84812(12) 0.87048(7) 0.0408(3) Uani 1 1 d . . . . .
O4 O 0.46625(12) 0.47742(14) 0.70652(7) 0.0435(3) Uani 1 1 d . . . . .
N1 N 0.52706(11) 0.76753(12) 0.77924(7) 0.0258(3) Uani 1 1 d . . . . .
H1A H 0.566372 0.729445 0.814973 0.031 Uiso 1 1 calc R U . . .
H1B H 0.531541 0.845346 0.776033 0.031 Uiso 1 1 calc R U . . .
O5 O 0.63534(13) 0.33690(13) 0.60054(8) 0.0466(3) Uani 1 1 d . . . . .
C1 C 0.72431(15) 0.71929(15) 0.70177(8) 0.0298(3) Uani 1 1 d . . . . .
C37 C 0.53739(14) 0.79617(15) 0.49837(8) 0.0293(3) Uani 1 1 d . . . . .
H37A H 0.525358 0.849259 0.455589 0.035 Uiso 1 1 calc R U . . .
H37B H 0.497127 0.729368 0.498102 0.035 Uiso 1 1 calc R U . . .
C43 C 0.32235(15) 0.98926(14) 0.62059(9) 0.0295(3) Uani 1 1 d . . . . .
C9 C 0.34027(14) 0.81508(15) 0.86187(9) 0.0292(3) Uani 1 1 d . . . . .
C38 C 0.36664(14) 0.91794(14) 0.56356(8) 0.0282(3) Uani 1 1 d . . . . .
C36 C 0.67198(14) 0.74869(15) 0.50291(8) 0.0289(3) Uani 1 1 d . . . . .
H36A H 0.712088 0.815288 0.504093 0.035 Uiso 1 1 calc R U . . .
H36B H 0.684142 0.694115 0.545137 0.035 Uiso 1 1 calc R U . . .
C42 C 0.20017(16) 1.04828(15) 0.63025(10) 0.0351(4) Uani 1 1 d . . . . .
H42 H 0.170284 1.093920 0.668639 0.042 Uiso 1 1 calc R U . . .
C8 C 0.39472(14) 0.75953(15) 0.79520(8) 0.0285(3) Uani 1 1 d . . . . .
H8A H 0.350307 0.801876 0.757033 0.034 Uiso 1 1 calc R U . . .
H8B H 0.388415 0.675047 0.799556 0.034 Uiso 1 1 calc R U . . .
C29 C 0.38170(15) 0.43962(15) 0.75721(9) 0.0318(3) Uani 1 1 d . . . . .
C6 C 0.81367(16) 0.61749(16) 0.71715(10) 0.0364(4) Uani 1 1 d . . . . .
H6 H 0.791782 0.543436 0.731757 0.044 Uiso 1 1 calc R U . . .
C35 C 0.84955(15) 0.63513(16) 0.43781(10) 0.0349(4) Uani 1 1 d . . . . .
H35A H 0.883355 0.665782 0.473635 0.042 Uiso 1 1 calc R U . . .
H35B H 0.889609 0.660237 0.392189 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35402(15) 0.75947(18) 0.93155(9) 0.0354(4) Uani 1 1 d . . . . .
H10 H 0.395008 0.680199 0.943157 0.042 Uiso 1 1 calc R U . . .
C4 C 0.97216(16) 0.73333(17) 0.68903(9) 0.0353(4) Uani 1 1 d . . . . .
C39 C 0.28831(16) 0.91051(16) 0.51629(10) 0.0345(4) Uani 1 1 d . . . . .
H39 H 0.317317 0.864511 0.477980 0.041 Uiso 1 1 calc R U . . .
C7 C 0.59119(15) 0.71341(16) 0.71242(8) 0.0320(3) Uani 1 1 d . . . . .
H7A H 0.584241 0.629340 0.714638 0.038 Uiso 1 1 calc R U . . .
H7B H 0.552017 0.757455 0.672739 0.038 Uiso 1 1 calc R U . . .
C44 C 0.38397(17) 1.10652(15) 0.69770(9) 0.0340(4) Uani 1 1 d . . . . .
H44A H 0.320054 1.105167 0.737268 0.041 Uiso 1 1 calc R U . . .
H44B H 0.356942 1.176001 0.665051 0.041 Uiso 1 1 calc R U . . .
C24 C 0.41140(16) 0.42877(16) 0.82592(10) 0.0348(4) Uani 1 1 d . . . . .
C5 C 0.93618(17) 0.62506(17) 0.71091(10) 0.0398(4) Uani 1 1 d . . . . .
H5 H 0.994985 0.555778 0.721714 0.048 Uiso 1 1 calc R U . . .
C34 C 0.87444(17) 0.49940(17) 0.44793(10) 0.0375(4) Uani 1 1 d . . . . .
C18 C 0.02278(16) 0.83194(19) 0.86809(10) 0.0421(4) Uani 1 1 d . . . . .
H18 H 0.008951 0.874711 0.824829 0.051 Uiso 1 1 calc R U . . .
C28 C 0.27467(17) 0.41109(17) 0.74542(12) 0.0421(4) Uani 1 1 d . . . . .
H28 H 0.253681 0.420740 0.699957 0.051 Uiso 1 1 calc R U . . .
C45 C 0.49986(19) 1.11619(16) 0.72264(10) 0.0389(4) Uani 1 1 d . . . . .
H45A H 0.566749 1.103963 0.684480 0.047 Uiso 1 1 calc R U . . .
H45B H 0.491126 1.196650 0.737811 0.047 Uiso 1 1 calc R U . . .
C40 C 0.16587(16) 0.97203(18) 0.52615(11) 0.0409(4) Uani 1 1 d . . . . .
H40 H 0.113559 0.967292 0.494143 0.049 Uiso 1 1 calc R U . . .
C14 C 0.08209(18) 0.7079(2) 0.87871(11) 0.0461(4) Uani 1 1 d . . . . .
H14 H 0.114933 0.655308 0.843799 0.055 Uiso 1 1 calc R U . . .
C17 C -0.01183(16) 0.8796(2) 0.93457(10) 0.0437(4) Uani 1 1 d . . . . .
H17 H -0.051395 0.959219 0.942620 0.052 Uiso 1 1 calc R U . . .
C20 C 0.70310(18) 0.77474(18) 0.93191(10) 0.0417(4) Uani 1 1 d . . . . .
H20A H 0.633068 0.780532 0.968203 0.050 Uiso 1 1 calc R U . . .
H20B H 0.767045 0.802624 0.949517 0.050 Uiso 1 1 calc R U . . .
C21 C 0.74839(16) 0.64621(19) 0.91453(10) 0.0411(4) Uani 1 1 d . . . . .
H21A H 0.808468 0.642270 0.872805 0.049 Uiso 1 1 calc R U . . .
H21B H 0.787283 0.597732 0.953153 0.049 Uiso 1 1 calc R U . . .
C22 C 0.68026(18) 0.47223(17) 0.89512(11) 0.0429(4) Uani 1 1 d . . . . .
H22A H 0.725920 0.431049 0.933034 0.051 Uiso 1 1 calc R U . . .
H22B H 0.732097 0.456974 0.850818 0.051 Uiso 1 1 calc R U . . .
C41 C 0.12198(16) 1.03962(17) 0.58282(11) 0.0409(4) Uani 1 1 d . . . . .
H41 H 0.039958 1.079558 0.589426 0.049 Uiso 1 1 calc R U . . .
C2 C 0.76027(17) 0.82760(17) 0.67767(11) 0.0434(4) Uani 1 1 d . . . . .
H2 H 0.701905 0.896173 0.665211 0.052 Uiso 1 1 calc R U . . .
C3 C 0.88232(18) 0.83450(18) 0.67200(12) 0.0460(5) Uani 1 1 d . . . . .
H3 H 0.904467 0.908171 0.656527 0.055 Uiso 1 1 calc R U . . .
C16 C 0.02481(18) 0.7840(2) 0.98688(11) 0.0480(5) Uani 1 1 d . . . . .
H16 H 0.013065 0.789675 1.035239 0.058 Uiso 1 1 calc R U . . .
C13 C 0.27264(16) 0.93686(16) 0.86838(11) 0.0403(4) Uani 1 1 d . . . . .
H13 H 0.250187 0.994378 0.831494 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5670(2) 0.42488(17) 0.89721(10) 0.0433(4) Uani 1 1 d . . . . .
H23A H 0.586609 0.336703 0.903063 0.052 Uiso 1 1 calc R U . . .
H23B H 0.507972 0.454210 0.936727 0.052 Uiso 1 1 calc R U . . .
C11 C 0.29430(17) 0.8462(2) 0.97991(10) 0.0445(4) Uani 1 1 d . . . . .
H11 H 0.288332 0.833473 1.028716 0.053 Uiso 1 1 calc R U . . .
C12 C 0.24578(18) 0.95462(19) 0.94093(12) 0.0491(5) Uani 1 1 d . . . . .
H12 H 0.202960 1.026432 0.959763 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5790(2) 0.46213(19) 0.59366(10) 0.0452(5) Uani 1 1 d . . . . .
C33 C 0.83279(19) 0.33742(18) 0.52893(13) 0.0502(5) Uani 1 1 d . . . . .
H33A H 0.917312 0.292677 0.526748 0.060 Uiso 1 1 calc R U . . .
H33B H 0.795431 0.312167 0.492662 0.060 Uiso 1 1 calc R U . . .
C19 C 1.10449(17) 0.7429(2) 0.68332(11) 0.0462(5) Uani 1 1 d . . . . .
H19A H 1.151771 0.668812 0.703519 0.069 Uiso 1 1 calc R U . . .
H19B H 1.109780 0.809675 0.708154 0.069 Uiso 1 1 calc R U . . .
H19C H 1.136053 0.756232 0.634670 0.069 Uiso 1 1 calc R U . . .
C15 C 0.08225(19) 0.6787(2) 0.95204(12) 0.0514(5) Uani 1 1 d . . . . .
H15 H 0.114729 0.602935 0.973729 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4525(2) 0.4794(2) 0.63394(10) 0.0456(4) Uani 1 1 d . . . . .
H30A H 0.402153 0.556408 0.618151 0.055 Uiso 1 1 calc R U . . .
H30B H 0.413753 0.414512 0.626911 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6272(2) 0.9722(2) 0.88326(11) 0.0532(5) Uani 1 1 d . . . . .
H47A H 0.682290 0.995894 0.910381 0.064 Uiso 1 1 calc R U . . .
H47B H 0.546180 0.984726 0.910101 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7647(2) 0.3112(2) 0.59993(13) 0.0532(5) Uani 1 1 d . . . . .
C46 C 0.6226(3) 1.0483(2) 0.81415(13) 0.0531(6) Uani 1 1 d . . . . .
C25 C 0.3346(2) 0.3849(2) 0.88048(13) 0.0581(6) Uani 1 1 d . . . . .
H25 H 0.354422 0.375432 0.926202 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1980(2) 0.3681(2) 0.80079(15) 0.0583(6) Uani 1 1 d . . . . .
H27 H 0.126174 0.348493 0.792356 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2278(2) 0.3546(3) 0.86739(16) 0.0718(8) Uani 1 1 d . . . . .
H26 H 0.176665 0.325100 0.904402 0.086 Uiso 1 1 calc R U . . .
H31A H 0.627(2) 0.511(2) 0.6120(12) 0.040(5) Uiso 1 1 d . . . . .
H46A H 0.606(2) 1.128(3) 0.8233(15) 0.066(8) Uiso 1 1 d . . . . .
H31B H 0.571(2) 0.494(2) 0.5454(14) 0.055(7) Uiso 1 1 d . . . . .
H34A H 0.963(2) 0.467(2) 0.4382(12) 0.043(6) Uiso 1 1 d . . . . .
H32A H 0.787(3) 0.360(3) 0.6302(17) 0.077(9) Uiso 1 1 d . . . . .
F6 F 0.90542(13) 0.10838(13) 0.73232(8) 0.0649(4) Uani 1 1 d . . . . .
P1 P 0.91551(4) 0.20461(4) 0.78335(2) 0.03198(11) Uani 1 1 d . . . . .
F5 F 0.78166(10) 0.27891(12) 0.77083(7) 0.0518(3) Uani 1 1 d . . . . .
F1 F 0.92655(11) 0.30150(13) 0.83457(7) 0.0588(3) Uani 1 1 d . . . . .
F3 F 1.05005(11) 0.13143(12) 0.79560(8) 0.0593(3) Uani 1 1 d . . . . .
F2 F 0.85696(13) 0.12863(15) 0.84887(7) 0.0680(4) Uani 1 1 d . . . . .
F4 F 0.97404(12) 0.28125(13) 0.71801(7) 0.0614(3) Uani 1 1 d . . . . .
H34B H 0.833(2) 0.471(2) 0.4152(13) 0.049(6) Uiso 1 1 d . . . . .
H32B H 0.787(2) 0.222(2) 0.6129(13) 0.054(7) Uiso 1 1 d . . . . .
H46B H 0.705(3) 1.029(2) 0.7825(15) 0.065(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C17 2.0338(18) . ?
Fe1 C16 2.0375(19) . ?
Fe1 C9 2.0396(16) . ?
Fe1 C10 2.0401(17) . ?
Fe1 C11 2.0417(19) . ?
Fe1 C13 2.0422(18) . ?
Fe1 C15 2.044(2) . ?
Fe1 C12 2.046(2) . ?
Fe1 C18 2.0474(18) . ?
Fe1 C14 2.050(2) . ?
O8 C38 1.3684(19) . ?
O8 C37 1.4265(19) . ?
O7 C36 1.4175(19) . ?
O7 C35 1.433(2) . ?
O3 C24 1.372(2) . ?
O3 C23 1.420(2) . ?
O9 C43 1.376(2) . ?
O9 C44 1.4358(19) . ?
O10 C45 1.429(2) . ?
O10 C46 1.434(2) . ?
O2 C22 1.428(2) . ?
O2 C21 1.428(2) . ?
O6 C34 1.413(2) . ?
O6 C33 1.423(2) . ?
O1 C20 1.415(2) . ?
O1 C47 1.416(3) . ?
O4 C29 1.364(2) . ?
O4 C30 1.428(2) . ?
N1 C8 1.5017(19) . ?
N1 C7 1.505(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
O5 C31 1.416(3) . ?
O5 C32 1.421(3) . ?
C1 C6 1.383(2) . ?
C1 C2 1.389(3) . ?
C1 C7 1.503(2) . ?
C37 C36 1.504(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C43 C42 1.384(2) . ?
C43 C38 1.405(2) . ?
C9 C13 1.426(2) . ?
C9 C10 1.430(2) . ?
C9 C8 1.485(2) . ?
C38 C39 1.384(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C42 C41 1.389(3) . ?
C42 H42 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 C28 1.378(2) . ?
C29 C24 1.400(3) . ?
C6 C5 1.393(3) . ?
C6 H6 0.9300 . ?
C35 C34 1.494(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C10 C11 1.419(3) . ?
C10 H10 0.9300 . ?
C4 C5 1.381(3) . ?
C4 C3 1.389(3) . ?
C4 C19 1.510(3) . ?
C39 C40 1.394(3) . ?
C39 H39 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C44 C45 1.492(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C24 C25 1.382(3) . ?
C5 H5 0.9300 . ?
C34 H34A 0.98(2) . ?
C34 H34B 0.96(2) . ?
C18 C17 1.416(3) . ?
C18 C14 1.417(3) . ?
C18 H18 0.9300 . ?
C28 C27 1.387(3) . ?
C28 H28 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C40 C41 1.374(3) . ?
C40 H40 0.9300 . ?
C14 C15 1.414(3) . ?
C14 H14 0.9300 . ?
C17 C16 1.424(3) . ?
C17 H17 0.9300 . ?
C20 C21 1.490(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.491(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C41 H41 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C16 C15 1.414(3) . ?
C16 H16 0.9300 . ?
C13 C12 1.415(3) . ?
C13 H13 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C11 C12 1.405(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C31 C30 1.502(3) . ?
C31 H31A 0.98(2) . ?
C31 H31B 0.97(3) . ?
C33 C32 1.500(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C47 C46 1.501(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C32 H32A 0.94(3) . ?
C32 H32B 1.00(3) . ?
C46 H46A 0.92(3) . ?
C46 H46B 1.03(3) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C27 C26 1.359(4) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
F6 P1 1.5864(13) . ?
P1 F5 1.5905(11) . ?
P1 F2 1.5912(13) . ?
P1 F3 1.5924(12) . ?
P1 F4 1.5929(13) . ?
P1 F1 1.5982(13) . ?

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
C17 Fe1 C16 40.94(9) . . ?
C17 Fe1 C9 150.97(8) . . ?
C16 Fe1 C9 167.86(8) . . ?
C17 Fe1 C10 164.50(8) . . ?
C16 Fe1 C10 128.15(8) . . ?
C9 Fe1 C10 41.05(7) . . ?
C17 Fe1 C11 125.19(8) . . ?
C16 Fe1 C11 106.09(8) . . ?
C9 Fe1 C11 68.88(7) . . ?
C10 Fe1 C11 40.69(7) . . ?
C17 Fe1 C13 115.70(8) . . ?
C16 Fe1 C13 148.89(9) . . ?
C9 Fe1 C13 40.90(7) . . ?
C10 Fe1 C13 68.54(8) . . ?
C11 Fe1 C13 68.37(9) . . ?
C17 Fe1 C15 68.36(9) . . ?
C16 Fe1 C15 40.53(10) . . ?
C9 Fe1 C15 131.19(9) . . ?
C10 Fe1 C15 110.51(8) . . ?
C11 Fe1 C15 118.67(9) . . ?
C13 Fe1 C15 168.87(9) . . ?
C17 Fe1 C12 105.00(9) . . ?
C16 Fe1 C12 115.43(9) . . ?
C9 Fe1 C12 68.39(7) . . ?
C10 Fe1 C12 67.92(8) . . ?
C11 Fe1 C12 40.21(9) . . ?
C13 Fe1 C12 40.49(9) . . ?
C15 Fe1 C12 150.32(10) . . ?
C17 Fe1 C18 40.60(8) . . ?
C16 Fe1 C18 68.33(8) . . ?
C9 Fe1 C18 119.57(7) . . ?
C10 Fe1 C18 154.52(8) . . ?
C11 Fe1 C18 163.52(9) . . ?
C13 Fe1 C18 107.90(8) . . ?
C15 Fe1 C18 67.88(8) . . ?
C12 Fe1 C18 126.74(9) . . ?
C17 Fe1 C14 68.49(9) . . ?
C16 Fe1 C14 68.40(9) . . ?
C9 Fe1 C14 110.88(8) . . ?
C10 Fe1 C14 121.41(8) . . ?
C11 Fe1 C14 153.62(9) . . ?
C13 Fe1 C14 129.84(9) . . ?
C15 Fe1 C14 40.42(9) . . ?
C12 Fe1 C14 165.98(9) . . ?
C18 Fe1 C14 40.48(9) . . ?
C38 O8 C37 116.75(12) . . ?
C36 O7 C35 113.67(12) . . ?
C24 O3 C23 116.77(15) . . ?
C43 O9 C44 115.65(12) . . ?
C45 O10 C46 110.85(14) . . ?
C22 O2 C21 111.66(14) . . ?
C34 O6 C33 112.17(16) . . ?
C20 O1 C47 111.77(14) . . ?
C29 O4 C30 119.82(14) . . ?
C8 N1 C7 113.86(12) . . ?
C8 N1 H1A 108.8 . . ?
C7 N1 H1A 108.8 . . ?
C8 N1 H1B 108.8 . . ?
C7 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C31 O5 C32 114.90(16) . . ?
C6 C1 C2 118.44(16) . . ?
C6 C1 C7 120.73(16) . . ?
C2 C1 C7 120.81(16) . . ?
O8 C37 C36 106.88(12) . . ?
O8 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O9 C43 C42 124.18(15) . . ?
O9 C43 C38 116.02(14) . . ?
C42 C43 C38 119.80(16) . . ?
C13 C9 C10 107.18(16) . . ?
C13 C9 C8 126.36(16) . . ?
C10 C9 C8 126.30(15) . . ?
C13 C9 Fe1 69.65(10) . . ?
C10 C9 Fe1 69.49(9) . . ?
C8 C9 Fe1 129.58(11) . . ?
O8 C38 C39 124.69(15) . . ?
O8 C38 C43 115.75(14) . . ?
C39 C38 C43 119.55(15) . . ?
O7 C36 C37 106.41(12) . . ?
O7 C36 H36A 110.4 . . ?
C37 C36 H36A 110.4 . . ?
O7 C36 H36B 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C43 C42 C41 120.25(16) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C9 C8 N1 109.57(12) . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N1 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O4 C29 C28 125.47(17) . . ?
O4 C29 C24 114.77(15) . . ?
C28 C29 C24 119.75(17) . . ?
C1 C6 C5 120.49(16) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O7 C35 C34 110.99(14) . . ?
O7 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
O7 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C11 C10 C9 108.19(16) . . ?
C11 C10 Fe1 69.71(10) . . ?
C9 C10 Fe1 69.46(9) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.5 . . ?
C5 C4 C3 117.83(17) . . ?
C5 C4 C19 121.72(17) . . ?
C3 C4 C19 120.45(18) . . ?
C38 C39 C40 119.95(17) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C1 C7 N1 110.82(13) . . ?
C1 C7 H7A 109.5 . . ?
N1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O9 C44 C45 108.30(14) . . ?
O9 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
O9 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O3 C24 C25 125.09(18) . . ?
O3 C24 C29 115.87(15) . . ?
C25 C24 C29 119.03(18) . . ?
C4 C5 C6 121.36(16) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
O6 C34 C35 108.58(15) . . ?
O6 C34 H34A 111.4(13) . . ?
C35 C34 H34A 109.2(13) . . ?
O6 C34 H34B 109.9(14) . . ?
C35 C34 H34B 108.5(14) . . ?
H34A C34 H34B 109.2(19) . . ?
C17 C18 C14 108.39(18) . . ?
C17 C18 Fe1 69.18(10) . . ?
C14 C18 Fe1 69.84(11) . . ?
C17 C18 H18 125.8 . . ?
C14 C18 H18 125.8 . . ?
Fe1 C18 H18 126.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O10 C45 C44 109.44(14) . . ?
O10 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
O10 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C41 C40 C39 120.45(17) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C15 C14 C18 107.56(19) . . ?
C15 C14 Fe1 69.58(12) . . ?
C18 C14 Fe1 69.68(11) . . ?
C15 C14 H14 126.2 . . ?
C18 C14 H14 126.2 . . ?
Fe1 C14 H14 126.1 . . ?
C18 C17 C16 107.75(19) . . ?
C18 C17 Fe1 70.22(10) . . ?
C16 C17 Fe1 69.67(11) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 125.6 . . ?
O1 C20 C21 109.02(15) . . ?
O1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O2 C21 C20 108.65(15) . . ?
O2 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 C23 109.07(15) . . ?
O2 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C40 C41 C42 119.98(16) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C3 C2 C1 120.64(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.18(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C15 C16 C17 107.66(18) . . ?
C15 C16 Fe1 69.99(11) . . ?
C17 C16 Fe1 69.39(10) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe1 C16 H16 126.0 . . ?
C12 C13 C9 107.86(17) . . ?
C12 C13 Fe1 69.89(11) . . ?
C9 C13 Fe1 69.45(10) . . ?
C12 C13 H13 126.1 . . ?
C9 C13 H13 126.1 . . ?
Fe1 C13 H13 126.2 . . ?
O3 C23 C22 108.93(16) . . ?
O3 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
O3 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C12 C11 C10 107.83(17) . . ?
C12 C11 Fe1 70.06(12) . . ?
C10 C11 Fe1 69.59(10) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Fe1 C11 H11 125.8 . . ?
C11 C12 C13 108.94(17) . . ?
C11 C12 Fe1 69.73(11) . . ?
C13 C12 Fe1 69.61(11) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Fe1 C12 H12 126.7 . . ?
O5 C31 C30 108.33(16) . . ?
O5 C31 H31A 110.7(13) . . ?
C30 C31 H31A 109.9(13) . . ?
O5 C31 H31B 113.0(15) . . ?
C30 C31 H31B 108.0(15) . . ?
H31A C31 H31B 106.8(19) . . ?
O6 C33 C32 108.71(19) . . ?
O6 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
O6 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 C14 108.64(19) . . ?
C16 C15 Fe1 69.48(12) . . ?
C14 C15 Fe1 70.00(11) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Fe1 C15 H15 126.4 . . ?
O4 C30 C31 106.93(16) . . ?
O4 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O4 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
O1 C47 C46 109.12(18) . . ?
O1 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
O1 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O5 C32 C33 113.42(17) . . ?
O5 C32 H32A 110.6(19) . . ?
C33 C32 H32A 105.7(19) . . ?
O5 C32 H32B 104.3(14) . . ?
C33 C32 H32B 108.0(15) . . ?
H32A C32 H32B 115(2) . . ?
O10 C46 C47 109.08(17) . . ?
O10 C46 H46A 109.4(17) . . ?
C47 C46 H46A 107.8(18) . . ?
O10 C46 H46B 110.5(16) . . ?
C47 C46 H46B 111.1(15) . . ?
H46A C46 H46B 109(2) . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
F6 P1 F5 89.81(7) . . ?
F6 P1 F2 90.58(9) . . ?
F5 P1 F2 89.38(8) . . ?
F6 P1 F3 90.50(8) . . ?
F5 P1 F3 179.42(8) . . ?
F2 P1 F3 91.11(8) . . ?
F6 P1 F4 89.71(8) . . ?
F5 P1 F4 90.57(7) . . ?
F2 P1 F4 179.71(9) . . ?
F3 P1 F4 88.94(8) . . ?
F6 P1 F1 179.64(8) . . ?
F5 P1 F1 90.47(7) . . ?
F2 P1 F1 89.64(9) . . ?
F3 P1 F1 89.22(7) . . ?
F4 P1 F1 90.07(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 O8 C37 C36 177.16(13) . . . . ?
C44 O9 C43 C42 -28.4(2) . . . . ?
C44 O9 C43 C38 150.80(14) . . . . ?
C37 O8 C38 C39 3.2(2) . . . . ?
C37 O8 C38 C43 -175.53(14) . . . . ?
O9 C43 C38 O8 1.5(2) . . . . ?
C42 C43 C38 O8 -179.21(14) . . . . ?
O9 C43 C38 C39 -177.26(14) . . . . ?
C42 C43 C38 C39 2.0(2) . . . . ?
C35 O7 C36 C37 179.53(13) . . . . ?
O8 C37 C36 O7 -178.81(12) . . . . ?
O9 C43 C42 C41 177.63(16) . . . . ?
C38 C43 C42 C41 -1.6(3) . . . . ?
C13 C9 C8 N1 95.53(19) . . . . ?
C10 C9 C8 N1 -79.2(2) . . . . ?
Fe1 C9 C8 N1 -171.71(11) . . . . ?
C7 N1 C8 C9 179.94(13) . . . . ?
C30 O4 C29 C28 -5.7(3) . . . . ?
C30 O4 C29 C24 173.30(17) . . . . ?
C2 C1 C6 C5 2.3(3) . . . . ?
C7 C1 C6 C5 -176.41(16) . . . . ?
C36 O7 C35 C34 110.68(16) . . . . ?
C13 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C10 C11 176.15(16) . . . . ?
Fe1 C9 C10 C11 -59.14(12) . . . . ?
C13 C9 C10 Fe1 59.72(12) . . . . ?
C8 C9 C10 Fe1 -124.70(16) . . . . ?
O8 C38 C39 C40 -179.70(16) . . . . ?
C43 C38 C39 C40 -1.0(3) . . . . ?
C6 C1 C7 N1 101.58(18) . . . . ?
C2 C1 C7 N1 -77.1(2) . . . . ?
C8 N1 C7 C1 -177.27(13) . . . . ?
C43 O9 C44 C45 -162.50(14) . . . . ?
C23 O3 C24 C25 18.0(3) . . . . ?
C23 O3 C24 C29 -162.94(15) . . . . ?
O4 C29 C24 O3 4.3(2) . . . . ?
C28 C29 C24 O3 -176.62(16) . . . . ?
O4 C29 C24 C25 -176.58(18) . . . . ?
C28 C29 C24 C25 2.5(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C19 C4 C5 C6 178.92(17) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C33 O6 C34 C35 171.65(15) . . . . ?
O7 C35 C34 O6 -66.30(18) . . . . ?
O4 C29 C28 C27 176.98(19) . . . . ?
C24 C29 C28 C27 -2.0(3) . . . . ?
C46 O10 C45 C44 -168.48(18) . . . . ?
O9 C44 C45 O10 -70.30(18) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C17 C18 C14 C15 0.9(2) . . . . ?
Fe1 C18 C14 C15 59.51(13) . . . . ?
C17 C18 C14 Fe1 -58.60(13) . . . . ?
C14 C18 C17 C16 -0.8(2) . . . . ?
Fe1 C18 C17 C16 -59.81(13) . . . . ?
C14 C18 C17 Fe1 59.01(13) . . . . ?
C47 O1 C20 C21 -178.83(17) . . . . ?
C22 O2 C21 C20 -171.86(15) . . . . ?
O1 C20 C21 O2 -71.01(19) . . . . ?
C21 O2 C22 C23 168.65(15) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C43 C42 C41 C40 0.1(3) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
C7 C1 C2 C3 176.03(18) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?
C19 C4 C3 C2 -179.30(19) . . . . ?
C18 C17 C16 C15 0.4(2) . . . . ?
Fe1 C17 C16 C15 -59.77(14) . . . . ?
C18 C17 C16 Fe1 60.16(13) . . . . ?
C10 C9 C13 C12 -0.1(2) . . . . ?
C8 C9 C13 C12 -175.62(16) . . . . ?
Fe1 C9 C13 C12 59.57(13) . . . . ?
C10 C9 C13 Fe1 -59.62(12) . . . . ?
C8 C9 C13 Fe1 124.81(16) . . . . ?
C24 O3 C23 C22 179.38(15) . . . . ?
O2 C22 C23 O3 72.42(19) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
Fe1 C10 C11 C12 -59.87(14) . . . . ?
C9 C10 C11 Fe1 58.98(12) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
Fe1 C11 C12 C13 -58.72(14) . . . . ?
C10 C11 C12 Fe1 59.58(13) . . . . ?
C9 C13 C12 C11 -0.5(2) . . . . ?
Fe1 C13 C12 C11 58.79(14) . . . . ?
C9 C13 C12 Fe1 -59.29(12) . . . . ?
C32 O5 C31 C30 -148.25(17) . . . . ?
C34 O6 C33 C32 -171.03(16) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
Fe1 C16 C15 C14 -59.22(14) . . . . ?
C17 C16 C15 Fe1 59.39(13) . . . . ?
C18 C14 C15 C16 -0.7(2) . . . . ?
Fe1 C14 C15 C16 58.90(14) . . . . ?
C18 C14 C15 Fe1 -59.57(14) . . . . ?
C29 O4 C30 C31 -152.13(17) . . . . ?
O5 C31 C30 O4 79.04(19) . . . . ?
C20 O1 C47 C46 165.93(17) . . . . ?
C31 O5 C32 C33 -71.5(2) . . . . ?
O6 C33 C32 O5 80.2(2) . . . . ?
C45 O10 C46 C47 166.50(19) . . . . ?
O1 C47 C46 O10 68.9(3) . . . . ?
O3 C24 C25 C26 177.5(2) . . . . ?
C29 C24 C25 C26 -1.5(3) . . . . ?
C29 C28 C27 C26 0.5(3) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.046



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1pf6-a_243k
_database_code_depnum_ccdc_archive 'CCDC 2033788'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_chemical_formula_moiety         'C19 H22 Fe N, F6 P, C28 H40 O10'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHONPF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3259(3)
_cell_length_b                   11.3917(3)
_cell_length_c                   19.3628(5)
_cell_angle_alpha                83.024(2)
_cell_angle_beta                 80.932(2)
_cell_angle_gamma                77.121(2)
_cell_volume                     2395.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19063
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      76.1150
_cell_measurement_theta_min      3.9700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33262
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.580
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_temperature      243(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -75.00   0.50    0.05    --  -46.57-139.00-106.00   88
  2  ω   -144.00-119.00   0.50    0.21    -- -102.00-139.00-106.00   50
  3  ω   -173.00 -91.00   0.50    0.21    -- -102.00 -45.00 -30.00  164
  4  ω   -118.00 -31.00   0.50    0.05    --  -46.57 -77.00  60.00  174
  5  ω    -23.00  29.00   0.50    0.05    --  -46.57  19.00 -30.00  104
  6  ω     70.00 119.00   0.50    0.05    --   46.57 139.00 -46.00   98
  7  ω     75.00 101.00   0.50    0.21    --  104.61 139.00 -46.00   52
  8  ω     32.00 117.00   0.50    0.05    --   46.57  57.00   0.00  170
  9  ω    101.00 126.00   0.50    0.21    --  104.61 130.00 139.00   50
 10  ω     92.00 176.00   0.50    0.21    --  104.61  45.00  30.00  168
 11  ω     92.00 164.00   0.50    0.21    --  104.61  45.00  60.00  144
 12  ω     73.00  99.00   0.50    0.21    --  104.61 -77.00  60.00   52
 13  ω     64.00  91.00   0.50    0.21    --  104.61-130.00  67.00   54
 14  ω     64.00 103.00   0.50    0.21    --  104.61 -94.00  30.00   78
 15  ω     59.00 101.00   0.50    0.05    --   46.57-139.00-106.00   84
 16  ω     53.00 119.00   0.50    0.21    --  104.61-139.00-106.00  132
 17  ω     78.00 103.00   0.50    0.21    --  104.61 -77.00-120.00   50
 18  ω     33.00  70.00   0.50    0.21    --  104.61 -77.00-120.00   74
 19  ω     33.00  64.00   0.50    0.21    --  104.61 -61.00-120.00   62
 20  ω     33.00 101.00   0.50    0.21    --  104.61 -94.00 -90.00  136
 21  ω     36.00 107.00   0.50    0.21    --  104.61-125.00  30.00  142
 22  ω     59.00  84.00   0.50    0.05    --   46.57-130.00  67.00   50
 23  ω     34.00  59.00   0.50    0.21    --  104.61 -77.00  60.00   50
 24  ω     41.00  70.00   0.50    0.21    --  104.61 -61.00  60.00   58
 25  ω     33.00  73.00   0.50    0.21    --  104.61 -61.00  90.00   80
 26  ω    -27.00  22.00   0.50    0.05    --   46.57 -19.00  60.00   98
 27  ω    -85.00 -60.00   0.50    0.05    --  -46.57 139.00 -46.00   50
 28  ω    -68.00 -42.00   0.50    0.21    -- -102.00  61.00   0.00   52
 29  ω    -69.00 -42.00   0.50    0.21    -- -102.00  61.00 -30.00   54
 30  ω    -68.00 -43.00   0.50    0.21    -- -102.00  61.00 -90.00   50
 31  ω    -59.00 -34.00   0.50    0.21    -- -102.00 107.00-126.94   50
 32  ω   -107.00 -70.00   0.50    0.21    -- -102.00 107.00-126.94   74
 33  ω   -122.00 -31.00   0.50    0.21    -- -102.00 139.00 -46.00  182
 34  ω    -98.00 -68.00   0.50    0.21    -- -102.00  77.00 120.00   60
 35  ω    -55.00 -30.00   0.50    0.21    -- -102.00  77.00 120.00   50
 36  ω    -80.00 -55.00   0.50    0.21    -- -102.00 130.00 139.00   50
 37  ω    -67.00 -33.00   0.50    0.05    --  -46.57 130.00 139.00   68
 38  ω   -108.00 -29.00   0.50    0.21    -- -102.00 109.00 134.13  158
 39  ω   -151.00-109.00   0.50    0.21    -- -102.00 -45.00 150.00   84
 40  ω   -105.00 -71.00   0.50    0.05    --  -46.57-130.00  67.00   68
 41  ω   -147.00-122.00   0.50    0.21    -- -102.00-130.00  67.00   50
 42  ω   -172.00 -99.00   0.50    0.21    -- -102.00 -30.00 -60.00  146
 43  ω   -175.00 -97.00   0.50    0.21    -- -102.00 -15.00-180.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0612943000
_diffrn_orient_matrix_UB_12      -0.1097628000
_diffrn_orient_matrix_UB_13      0.0184622000
_diffrn_orient_matrix_UB_21      0.0095409000
_diffrn_orient_matrix_UB_22      -0.0158380000
_diffrn_orient_matrix_UB_23      -0.0787135000
_diffrn_orient_matrix_UB_31      0.1264186000
_diffrn_orient_matrix_UB_32      -0.0842741000
_diffrn_orient_matrix_UB_33      0.0027353000
_diffrn_oxdiff_digest_frames     
;
01f4f5956d43c94d8ecf62532d0d9c17350008809a2
;
_diffrn_oxdiff_digest_hkl        
;
0106ab308fa6fb57ae4b277306168827cf4670
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8740
_reflns_number_total             9609
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.7846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C37(H37A,H37B), C36(H36A,H36B), C8(H8A,H8B), C44(H44A,H44B),
 C7(H7A,H7B), C35(H35A,H35B), C45(H45A,H45B), C23(H23A,H23B), C22(H22A,H22B),
 C21(H21A,H21B), C20(H20A,H20B), C46(H46A,H46B), C30(H30A,H30B), C47(H47A,H47B),
  C33(H33A,H33B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C6(H6), C10(H10), C39(H39), C5(H5), C2(H2), C41(H41), C3(H3),
 C28(H28), C13(H13), C11(H11), C14(H14), C18(H18), C17(H17), C40(H40), C16(H16),
  C12(H12), C15(H15), C27(H27), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17111(3) 0.81273(3) 0.92017(2) 0.04129(10) Uani 1 1 d . . . . .
P1 P 0.91499(5) 0.20494(5) 0.78342(3) 0.04545(13) Uani 1 1 d . . . . .
O8 O 0.48536(12) 0.86220(12) 0.55904(7) 0.0413(3) Uani 1 1 d . . . . .
O9 O 0.40286(14) 0.99588(12) 0.66301(7) 0.0443(3) Uani 1 1 d . . . . .
O7 O 0.71836(13) 0.68816(13) 0.44353(7) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.51808(14) 0.46796(14) 0.83327(7) 0.0490(3) Uani 1 1 d . . . . .
O10 O 0.51957(15) 1.02830(12) 0.77969(8) 0.0473(3) Uani 1 1 d . . . . .
O2 O 0.64663(13) 0.60504(13) 0.89995(8) 0.0473(3) Uani 1 1 d . . . . .
N1 N 0.52411(13) 0.76823(14) 0.77976(8) 0.0343(3) Uani 1 1 d . . . . .
H1A H 0.529613 0.845324 0.777770 0.041 Uiso 1 1 calc R . . . .
H1B H 0.563110 0.728263 0.814786 0.041 Uiso 1 1 calc R . . . .
O1 O 0.66145(16) 0.85500(15) 0.86991(8) 0.0558(4) Uani 1 1 d . . . . .
F5 F 0.78238(14) 0.27795(16) 0.77140(9) 0.0781(5) Uani 1 1 d . . . . .
O4 O 0.46317(16) 0.47811(18) 0.70833(8) 0.0615(4) Uani 1 1 d . . . . .
F3 F 1.04808(15) 0.13357(16) 0.79493(11) 0.0852(5) Uani 1 1 d . . . . .
F1 F 0.92510(15) 0.29807(18) 0.83608(10) 0.0886(6) Uani 1 1 d . . . . .
O6 O 0.82420(17) 0.46897(15) 0.51987(10) 0.0633(4) Uani 1 1 d . . . . .
F6 F 0.90456(18) 0.11321(18) 0.73139(12) 0.0960(6) Uani 1 1 d . . . . .
F4 F 0.97421(19) 0.2829(2) 0.72015(10) 0.0975(6) Uani 1 1 d . . . . .
O5 O 0.63121(19) 0.34052(17) 0.59998(10) 0.0705(5) Uani 1 1 d . . . . .
F2 F 0.85502(19) 0.1282(2) 0.84722(10) 0.1035(7) Uani 1 1 d . . . . .
C1 C 0.72030(18) 0.72203(17) 0.70178(9) 0.0393(4) Uani 1 1 d . . . . .
C38 C 0.36434(17) 0.91737(17) 0.56350(10) 0.0382(4) Uani 1 1 d . . . . .
C9 C 0.33796(17) 0.81398(17) 0.86317(10) 0.0388(4) Uani 1 1 d . . . . .
C43 C 0.31918(18) 0.98837(16) 0.62014(10) 0.0393(4) Uani 1 1 d . . . . .
C37 C 0.53560(17) 0.79708(18) 0.49914(10) 0.0393(4) Uani 1 1 d . . . . .
H37A H 0.524723 0.849781 0.456331 0.047 Uiso 1 1 calc R . . . .
H37B H 0.495405 0.730369 0.498834 0.047 Uiso 1 1 calc R . . . .
C36 C 0.66920(18) 0.75059(18) 0.50412(10) 0.0395(4) Uani 1 1 d . . . . .
H36A H 0.709300 0.817077 0.505253 0.047 Uiso 1 1 calc R . . . .
H36B H 0.680278 0.696420 0.546361 0.047 Uiso 1 1 calc R . . . .
C8 C 0.39171(16) 0.76075(18) 0.79603(10) 0.0379(4) Uani 1 1 d . . . . .
H8A H 0.347801 0.804242 0.758381 0.045 Uiso 1 1 calc R . . . .
H8B H 0.384315 0.676938 0.799716 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1977(2) 1.04630(19) 0.62925(12) 0.0484(5) Uani 1 1 d . . . . .
H42 H 0.167279 1.091860 0.667331 0.058 Uiso 1 1 calc R . . . .
C29 C 0.38110(19) 0.43986(17) 0.76021(12) 0.0451(4) Uani 1 1 d . . . . .
C6 C 0.8081(2) 0.61899(19) 0.71424(11) 0.0485(5) Uani 1 1 d . . . . .
H6 H 0.784673 0.545297 0.727095 0.058 Uiso 1 1 calc R . . . .
C44 C 0.3788(2) 1.10541(17) 0.69732(10) 0.0461(5) Uani 1 1 d . . . . .
H44A H 0.314822 1.103031 0.736843 0.055 Uiso 1 1 calc R . . . .
H44B H 0.351890 1.174450 0.664823 0.055 Uiso 1 1 calc R . . . .
C7 C 0.58714(18) 0.7182(2) 0.71240(10) 0.0434(4) Uani 1 1 d . . . . .
H7A H 0.548888 0.764833 0.673484 0.052 Uiso 1 1 calc R . . . .
H7B H 0.578312 0.635279 0.713098 0.052 Uiso 1 1 calc R . . . .
C10 C 0.35102(18) 0.7572(2) 0.93193(11) 0.0471(5) Uani 1 1 d . . . . .
H10 H 0.391516 0.678166 0.942697 0.057 Uiso 1 1 calc R . . . .
C39 C 0.28729(19) 0.9096(2) 0.51649(12) 0.0478(5) Uani 1 1 d . . . . .
H39 H 0.316953 0.863863 0.478421 0.057 Uiso 1 1 calc R . . . .
C5 C 0.9306(2) 0.6240(2) 0.70785(12) 0.0527(5) Uani 1 1 d . . . . .
H5 H 0.987839 0.553425 0.716686 0.063 Uiso 1 1 calc R . . . .
C4 C 0.96942(19) 0.7314(2) 0.68865(11) 0.0470(5) Uani 1 1 d . . . . .
C24 C 0.4134(2) 0.42975(19) 0.82784(12) 0.0478(5) Uani 1 1 d . . . . .
C35 C 0.84591(19) 0.6376(2) 0.43979(12) 0.0508(5) Uani 1 1 d . . . . .
H35A H 0.879143 0.668605 0.475364 0.061 Uiso 1 1 calc R . . . .
H35B H 0.886915 0.662176 0.394237 0.061 Uiso 1 1 calc R . . . .
C45 C 0.4936(2) 1.11665(18) 0.72210(12) 0.0520(5) Uani 1 1 d . . . . .
H45A H 0.560765 1.104739 0.684097 0.062 Uiso 1 1 calc R . . . .
H45B H 0.484378 1.197022 0.736753 0.062 Uiso 1 1 calc R . . . .
C23 C 0.5724(3) 0.4273(2) 0.89525(12) 0.0580(6) Uani 1 1 d . . . . .
H23A H 0.594765 0.339718 0.899770 0.070 Uiso 1 1 calc R . . . .
H23B H 0.514628 0.452845 0.935912 0.070 Uiso 1 1 calc R . . . .
C2 C 0.7591(2) 0.8290(2) 0.68087(14) 0.0591(6) Uani 1 1 d . . . . .
H2 H 0.702206 0.898968 0.670420 0.071 Uiso 1 1 calc R . . . .
C22 C 0.6834(2) 0.4789(2) 0.89188(13) 0.0580(6) Uani 1 1 d . . . . .
H22A H 0.730635 0.438832 0.928905 0.070 Uiso 1 1 calc R . . . .
H22B H 0.734279 0.466064 0.847104 0.070 Uiso 1 1 calc R . . . .
C21 C 0.7458(2) 0.6550(2) 0.91186(13) 0.0567(6) Uani 1 1 d . . . . .
H21A H 0.805454 0.654034 0.869948 0.068 Uiso 1 1 calc R . . . .
H21B H 0.785760 0.607314 0.949909 0.068 Uiso 1 1 calc R . . . .
C41 C 0.1210(2) 1.0370(2) 0.58208(14) 0.0567(6) Uani 1 1 d . . . . .
H41 H 0.039276 1.076308 0.588507 0.068 Uiso 1 1 calc R . . . .
C20 C 0.6970(2) 0.7815(2) 0.93016(12) 0.0559(6) Uani 1 1 d . . . . .
H20A H 0.627336 0.783923 0.966597 0.067 Uiso 1 1 calc R . . . .
H20B H 0.759302 0.811226 0.947857 0.067 Uiso 1 1 calc R . . . .
C34 C 0.8701(2) 0.5036(2) 0.45050(14) 0.0572(6) Uani 1 1 d . . . . .
C3 C 0.8812(2) 0.8339(2) 0.67517(15) 0.0626(6) Uani 1 1 d . . . . .
H3 H 0.904577 0.907601 0.662028 0.075 Uiso 1 1 calc R . . . .
C28 C 0.2736(2) 0.4098(2) 0.75062(16) 0.0620(6) Uani 1 1 d . . . . .
H28 H 0.250813 0.419078 0.705862 0.074 Uiso 1 1 calc R . . . .
C13 C 0.2717(2) 0.9341(2) 0.87083(14) 0.0573(6) Uani 1 1 d . . . . .
H13 H 0.249626 0.992667 0.834678 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2921(2) 0.8410(3) 0.98133(13) 0.0631(7) Uani 1 1 d . . . . .
H11 H 0.286058 0.826580 1.029946 0.076 Uiso 1 1 calc R . . . .
C14 C 0.0814(2) 0.7045(3) 0.88038(15) 0.0639(6) Uani 1 1 d . . . . .
H14 H 0.115248 0.651307 0.846248 0.077 Uiso 1 1 calc R . . . .
C18 C 0.0235(2) 0.8264(3) 0.86877(13) 0.0600(6) Uani 1 1 d . . . . .
H18 H 0.011168 0.867476 0.825122 0.072 Uiso 1 1 calc R . . . .
C17 C -0.0128(2) 0.8763(3) 0.93346(14) 0.0646(7) Uani 1 1 d . . . . .
H17 H -0.051644 0.955886 0.939986 0.078 Uiso 1 1 calc R . . . .
C40 C 0.1656(2) 0.9697(2) 0.52566(14) 0.0576(6) Uani 1 1 d . . . . .
H40 H 0.114225 0.964350 0.493644 0.069 Uiso 1 1 calc R . . . .
C16 C 0.0200(2) 0.7845(3) 0.98675(14) 0.0705(8) Uani 1 1 d . . . . .
H16 H 0.005948 0.792376 1.034770 0.085 Uiso 1 1 calc R . . . .
C46 C 0.6115(3) 1.0544(2) 0.81520(16) 0.0727(8) Uani 1 1 d . . . . .
H46A H 0.592223 1.139229 0.823680 0.087 Uiso 1 1 calc R . . . .
H46B H 0.690392 1.037794 0.786284 0.087 Uiso 1 1 calc R . . . .
C19 C 1.1022(2) 0.7383(3) 0.68268(14) 0.0628(6) Uani 1 1 d . . . . .
H19A H 1.147843 0.663079 0.701591 0.094 Uiso 1 1 calc GR . . . .
H19B H 1.109491 0.802591 0.708465 0.094 Uiso 1 1 calc GR . . . .
H19C H 1.133662 0.753595 0.634190 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.4485(3) 0.4787(3) 0.63641(13) 0.0678(7) Uani 1 1 d . . . . .
H30A H 0.397007 0.554360 0.620936 0.081 Uiso 1 1 calc R . . . .
H30B H 0.410327 0.413016 0.630510 0.081 Uiso 1 1 calc R . . . .
C31 C 0.5729(3) 0.4639(3) 0.59416(14) 0.0703(8) Uani 1 1 d . . . . .
C47 C 0.6161(3) 0.9778(2) 0.88324(15) 0.0722(8) Uani 1 1 d . . . . .
H47A H 0.668869 1.002953 0.910876 0.087 Uiso 1 1 calc R . . . .
H47B H 0.534845 0.987116 0.909693 0.087 Uiso 1 1 calc R . . . .
C12 C 0.2451(2) 0.9484(3) 0.94399(16) 0.0695(8) Uani 1 1 d . . . . .
H12 H 0.202776 1.018843 0.963680 0.083 Uiso 1 1 calc R . . . .
C15 C 0.0785(3) 0.6780(3) 0.95402(17) 0.0767(9) Uani 1 1 d . . . . .
H15 H 0.109519 0.603521 0.976908 0.092 Uiso 1 1 calc R . . . .
C33 C 0.8287(3) 0.3428(2) 0.5316(2) 0.0824(10) Uani 1 1 d . . . . .
H33A H 0.912894 0.299318 0.530352 0.099 Uiso 1 1 calc R . . . .
H33B H 0.793423 0.316551 0.495178 0.099 Uiso 1 1 calc R . . . .
C32 C 0.7590(3) 0.3167(3) 0.60126(18) 0.0863(10) Uani 1 1 d . . . . .
H32A H 0.786394 0.232441 0.617385 0.104 Uiso 1 1 calc R . . . .
H32B H 0.776458 0.365507 0.634615 0.104 Uiso 1 1 calc R . . . .
C27 C 0.1999(3) 0.3663(3) 0.8068(2) 0.0864(10) Uani 1 1 d . . . . .
H27 H 0.127815 0.345996 0.799894 0.104 Uiso 1 1 calc R . . . .
C25 C 0.3392(3) 0.3843(3) 0.88334(17) 0.0838(9) Uani 1 1 d . . . . .
H25 H 0.360646 0.374611 0.928417 0.101 Uiso 1 1 calc R . . . .
C26 C 0.2324(4) 0.3531(4) 0.8721(2) 0.1069(13) Uani 1 1 d . . . . .
H26 H 0.182752 0.322740 0.909813 0.128 Uiso 1 1 calc R . . . .
H34A H 0.961(3) 0.468(2) 0.4403(14) 0.061(7) Uiso 1 1 d . . . . .
H34B H 0.828(3) 0.474(3) 0.4173(16) 0.071(8) Uiso 1 1 d . . . . .
H31A H 0.619(3) 0.514(3) 0.6129(17) 0.081(9) Uiso 1 1 d . . . . .
H31B H 0.565(3) 0.493(3) 0.5466(19) 0.083(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 C9 2.0347(19) . ?
Fe1 C10 2.035(2) . ?
Fe1 C13 2.039(2) . ?
Fe1 C11 2.046(2) . ?
Fe1 C14 2.045(3) . ?
Fe1 C18 2.045(2) . ?
Fe1 C17 2.033(2) . ?
Fe1 C16 2.035(2) . ?
Fe1 C12 2.043(3) . ?
Fe1 C15 2.035(3) . ?
P1 F5 1.5836(15) . ?
P1 F3 1.5806(16) . ?
P1 F1 1.5911(17) . ?
P1 F6 1.5713(17) . ?
P1 F4 1.5757(18) . ?
P1 F2 1.5775(18) . ?
O8 C38 1.369(2) . ?
O8 C37 1.426(2) . ?
O9 C43 1.377(2) . ?
O9 C44 1.437(2) . ?
O7 C36 1.419(2) . ?
O7 C35 1.425(2) . ?
O3 C24 1.373(3) . ?
O3 C23 1.415(3) . ?
O10 C45 1.429(3) . ?
O10 C46 1.435(3) . ?
O2 C22 1.425(3) . ?
O2 C21 1.427(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C8 1.502(2) . ?
N1 C7 1.497(2) . ?
O1 C20 1.409(3) . ?
O1 C47 1.419(3) . ?
O4 C29 1.357(3) . ?
O4 C30 1.427(3) . ?
O6 C34 1.405(3) . ?
O6 C33 1.418(3) . ?
O5 C31 1.412(4) . ?
O5 C32 1.416(4) . ?
C1 C6 1.382(3) . ?
C1 C7 1.499(3) . ?
C1 C2 1.380(3) . ?
C38 C43 1.405(3) . ?
C38 C39 1.379(3) . ?
C9 C8 1.485(3) . ?
C9 C10 1.422(3) . ?
C9 C13 1.419(3) . ?
C43 C42 1.381(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.502(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C41 1.384(3) . ?
C29 C24 1.399(3) . ?
C29 C28 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.490(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.417(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(3) . ?
C4 C3 1.385(3) . ?
C4 C19 1.509(3) . ?
C24 C25 1.380(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.484(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.491(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.488(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.376(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C34 H34A 1.02(3) . ?
C34 H34B 0.99(3) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.422(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C18 1.405(4) . ?
C14 C15 1.418(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.403(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.407(4) . ?
C40 H40 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.417(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.491(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.499(4) . ?
C31 H31A 0.99(3) . ?
C31 H31B 0.95(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.483(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.354(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9300 . ?

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
C9 Fe1 C13 40.78(8) . . ?
C9 Fe1 C11 68.88(9) . . ?
C9 Fe1 C14 111.11(10) . . ?
C9 Fe1 C18 119.15(9) . . ?
C9 Fe1 C16 169.72(11) . . ?
C9 Fe1 C12 68.33(9) . . ?
C9 Fe1 C15 132.41(12) . . ?
C10 Fe1 C9 40.92(8) . . ?
C10 Fe1 C13 68.20(10) . . ?
C10 Fe1 C11 40.65(9) . . ?
C10 Fe1 C14 120.97(11) . . ?
C10 Fe1 C18 153.52(10) . . ?
C10 Fe1 C16 129.77(10) . . ?
C10 Fe1 C12 67.30(11) . . ?
C10 Fe1 C15 111.04(11) . . ?
C13 Fe1 C11 68.25(12) . . ?
C13 Fe1 C14 130.76(11) . . ?
C13 Fe1 C18 108.54(11) . . ?
C13 Fe1 C12 40.78(11) . . ?
C14 Fe1 C11 152.63(12) . . ?
C18 Fe1 C11 164.74(11) . . ?
C18 Fe1 C14 40.17(11) . . ?
C17 Fe1 C9 149.64(10) . . ?
C17 Fe1 C10 165.95(10) . . ?
C17 Fe1 C13 115.06(11) . . ?
C17 Fe1 C11 126.33(11) . . ?
C17 Fe1 C14 68.26(12) . . ?
C17 Fe1 C18 40.24(10) . . ?
C17 Fe1 C16 40.49(12) . . ?
C17 Fe1 C12 105.63(12) . . ?
C17 Fe1 C15 68.17(13) . . ?
C16 Fe1 C13 147.25(12) . . ?
C16 Fe1 C11 106.45(11) . . ?
C16 Fe1 C14 68.54(12) . . ?
C16 Fe1 C18 67.69(11) . . ?
C16 Fe1 C12 114.36(12) . . ?
C12 Fe1 C11 39.59(13) . . ?
C12 Fe1 C14 167.63(13) . . ?
C12 Fe1 C18 128.45(13) . . ?
C15 Fe1 C13 170.34(13) . . ?
C15 Fe1 C11 117.92(12) . . ?
C15 Fe1 C14 40.66(12) . . ?
C15 Fe1 C18 67.56(11) . . ?
C15 Fe1 C16 40.75(13) . . ?
C15 Fe1 C12 148.59(13) . . ?
F5 P1 F1 90.76(9) . . ?
F3 P1 F5 179.23(12) . . ?
F3 P1 F1 88.92(10) . . ?
F6 P1 F5 89.05(10) . . ?
F6 P1 F3 91.27(11) . . ?
F6 P1 F1 179.81(12) . . ?
F6 P1 F4 89.77(13) . . ?
F6 P1 F2 90.81(13) . . ?
F4 P1 F5 90.91(11) . . ?
F4 P1 F3 88.39(11) . . ?
F4 P1 F1 90.24(12) . . ?
F4 P1 F2 179.33(14) . . ?
F2 P1 F5 88.75(11) . . ?
F2 P1 F3 91.95(11) . . ?
F2 P1 F1 89.18(13) . . ?
C38 O8 C37 116.75(14) . . ?
C43 O9 C44 115.60(15) . . ?
C36 O7 C35 113.73(16) . . ?
C24 O3 C23 117.02(18) . . ?
C45 O10 C46 110.88(17) . . ?
C22 O2 C21 111.85(17) . . ?
H1A N1 H1B 107.6 . . ?
C8 N1 H1A 108.7 . . ?
C8 N1 H1B 108.7 . . ?
C7 N1 H1A 108.7 . . ?
C7 N1 H1B 108.7 . . ?
C7 N1 C8 114.16(14) . . ?
C20 O1 C47 112.42(18) . . ?
C29 O4 C30 120.41(19) . . ?
C34 O6 C33 112.3(2) . . ?
C31 O5 C32 115.7(2) . . ?
C6 C1 C7 121.07(19) . . ?
C2 C1 C6 117.8(2) . . ?
C2 C1 C7 121.15(19) . . ?
O8 C38 C43 115.71(17) . . ?
O8 C38 C39 124.94(17) . . ?
C39 C38 C43 119.34(18) . . ?
C8 C9 Fe1 129.18(14) . . ?
C10 C9 Fe1 69.54(11) . . ?
C10 C9 C8 126.45(18) . . ?
C13 C9 Fe1 69.78(12) . . ?
C13 C9 C8 126.42(19) . . ?
C13 C9 C10 106.98(19) . . ?
O9 C43 C38 115.93(17) . . ?
O9 C43 C42 124.36(18) . . ?
C42 C43 C38 119.71(19) . . ?
O8 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
O8 C37 C36 106.91(15) . . ?
H37A C37 H37B 108.6 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
O7 C36 C37 106.25(15) . . ?
O7 C36 H36A 110.5 . . ?
O7 C36 H36B 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 N1 109.69(15) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
O4 C29 C24 114.79(19) . . ?
O4 C29 C28 125.4(2) . . ?
C28 C29 C24 119.8(2) . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
O9 C44 H44A 110.0 . . ?
O9 C44 H44B 110.0 . . ?
O9 C44 C45 108.43(17) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
N1 C7 C1 111.14(15) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.54(11) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 Fe1 70.08(13) . . ?
C11 C10 C9 108.7(2) . . ?
C11 C10 H10 125.6 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C19 121.9(2) . . ?
C3 C4 C19 120.7(2) . . ?
O3 C24 C29 116.09(19) . . ?
O3 C24 C25 125.1(2) . . ?
C25 C24 C29 118.8(2) . . ?
O7 C35 H35A 109.3 . . ?
O7 C35 H35B 109.3 . . ?
O7 C35 C34 111.55(19) . . ?
H35A C35 H35B 108.0 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
O10 C45 C44 109.62(17) . . ?
O10 C45 H45A 109.7 . . ?
O10 C45 H45B 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O3 C23 H23A 109.8 . . ?
O3 C23 H23B 109.8 . . ?
O3 C23 C22 109.2(2) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
O2 C22 C23 109.05(19) . . ?
O2 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O2 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
O2 C21 C20 108.64(18) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 H41 120.0 . . ?
O1 C20 C21 109.35(19) . . ?
O1 C20 H20A 109.8 . . ?
O1 C20 H20B 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O6 C34 C35 108.84(19) . . ?
O6 C34 H34A 110.7(15) . . ?
O6 C34 H34B 109.9(18) . . ?
C35 C34 H34A 111.1(15) . . ?
C35 C34 H34B 108.1(17) . . ?
H34A C34 H34B 108(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
Fe1 C13 H13 126.1 . . ?
C9 C13 Fe1 69.44(12) . . ?
C9 C13 H13 126.3 . . ?
C9 C13 C12 107.4(2) . . ?
C12 C13 Fe1 69.75(14) . . ?
C12 C13 H13 126.3 . . ?
Fe1 C11 H11 125.9 . . ?
C10 C11 Fe1 69.27(13) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 Fe1 70.11(16) . . ?
C12 C11 C10 107.5(2) . . ?
C12 C11 H11 126.3 . . ?
Fe1 C14 H14 125.8 . . ?
C18 C14 Fe1 69.90(15) . . ?
C18 C14 H14 126.5 . . ?
C18 C14 C15 107.0(3) . . ?
C15 C14 Fe1 69.31(15) . . ?
C15 C14 H14 126.5 . . ?
Fe1 C18 H18 126.8 . . ?
C14 C18 Fe1 69.92(14) . . ?
C14 C18 H18 125.4 . . ?
C17 C18 Fe1 69.42(14) . . ?
C17 C18 C14 109.2(2) . . ?
C17 C18 H18 125.4 . . ?
Fe1 C17 H17 125.4 . . ?
C18 C17 Fe1 70.34(13) . . ?
C18 C17 H17 126.0 . . ?
C18 C17 C16 107.9(3) . . ?
C16 C17 Fe1 69.85(14) . . ?
C16 C17 H17 126.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
Fe1 C16 H16 126.1 . . ?
C17 C16 Fe1 69.66(13) . . ?
C17 C16 H16 126.2 . . ?
C17 C16 C15 107.6(2) . . ?
C15 C16 Fe1 69.64(15) . . ?
C15 C16 H16 126.2 . . ?
O10 C46 H46A 109.9 . . ?
O10 C46 H46B 109.9 . . ?
O10 C46 C47 109.0(2) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
O4 C30 C31 107.8(2) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O5 C31 C30 108.9(2) . . ?
O5 C31 H31A 111.4(19) . . ?
O5 C31 H31B 112(2) . . ?
C30 C31 H31A 107.7(19) . . ?
C30 C31 H31B 109(2) . . ?
H31A C31 H31B 108(3) . . ?
O1 C47 C46 109.3(2) . . ?
O1 C47 H47A 109.8 . . ?
O1 C47 H47B 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
Fe1 C12 H12 126.5 . . ?
C13 C12 Fe1 69.46(14) . . ?
C13 C12 H12 125.3 . . ?
C11 C12 Fe1 70.30(15) . . ?
C11 C12 C13 109.4(2) . . ?
C11 C12 H12 125.3 . . ?
Fe1 C15 H15 126.1 . . ?
C14 C15 Fe1 70.03(15) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Fe1 69.62(16) . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 H15 125.9 . . ?
O6 C33 H33A 109.9 . . ?
O6 C33 H33B 109.9 . . ?
O6 C33 C32 108.9(3) . . ?
H33A C33 H33B 108.3 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
O5 C32 C33 112.9(2) . . ?
O5 C32 H32A 109.0 . . ?
O5 C32 H32B 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C9 C8 N1 -171.42(13) . . . . ?
Fe1 C9 C10 C11 -59.33(16) . . . . ?
Fe1 C9 C13 C12 59.69(17) . . . . ?
Fe1 C10 C11 C12 -59.95(18) . . . . ?
Fe1 C13 C12 C11 59.08(19) . . . . ?
Fe1 C11 C12 C13 -58.57(19) . . . . ?
Fe1 C14 C18 C17 -58.44(18) . . . . ?
Fe1 C14 C15 C16 59.32(19) . . . . ?
Fe1 C18 C17 C16 -60.00(18) . . . . ?
Fe1 C17 C16 C15 -59.52(18) . . . . ?
Fe1 C16 C15 C14 -59.57(18) . . . . ?
O8 C38 C43 O9 1.5(2) . . . . ?
O8 C38 C43 C42 -179.26(17) . . . . ?
O8 C38 C39 C40 -179.7(2) . . . . ?
O8 C37 C36 O7 -178.86(15) . . . . ?
O9 C43 C42 C41 177.7(2) . . . . ?
O9 C44 C45 O10 -70.9(2) . . . . ?
O7 C35 C34 O6 -66.7(2) . . . . ?
O3 C24 C25 C26 177.3(3) . . . . ?
O3 C23 C22 O2 71.4(2) . . . . ?
O10 C46 C47 O1 67.9(3) . . . . ?
O2 C21 C20 O1 -71.3(2) . . . . ?
O4 C29 C24 O3 4.6(3) . . . . ?
O4 C29 C24 C25 -176.0(2) . . . . ?
O4 C29 C28 C27 176.8(2) . . . . ?
O4 C30 C31 O5 79.4(3) . . . . ?
O6 C33 C32 O5 80.3(3) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C38 O8 C37 C36 177.22(15) . . . . ?
C38 C43 C42 C41 -1.4(3) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C9 C10 C11 Fe1 58.99(15) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C13 C12 Fe1 -59.49(16) . . . . ?
C9 C13 C12 C11 -0.4(3) . . . . ?
C43 O9 C44 C45 -162.24(16) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C43 C42 C41 C40 0.0(4) . . . . ?
C37 O8 C38 C43 -175.43(16) . . . . ?
C37 O8 C38 C39 3.3(3) . . . . ?
C36 O7 C35 C34 110.2(2) . . . . ?
C8 N1 C7 C1 -176.66(16) . . . . ?
C8 C9 C10 Fe1 -124.25(19) . . . . ?
C8 C9 C10 C11 176.43(19) . . . . ?
C8 C9 C13 Fe1 124.4(2) . . . . ?
C8 C9 C13 C12 -175.9(2) . . . . ?
C42 C41 C40 C39 0.9(4) . . . . ?
C29 O4 C30 C31 -152.3(2) . . . . ?
C29 C24 C25 C26 -2.0(5) . . . . ?
C29 C28 C27 C26 0.2(5) . . . . ?
C6 C1 C7 N1 102.5(2) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C6 C5 C4 C19 179.0(2) . . . . ?
C44 O9 C43 C38 151.24(17) . . . . ?
C44 O9 C43 C42 -28.0(3) . . . . ?
C7 N1 C8 C9 -179.31(16) . . . . ?
C7 C1 C6 C5 -176.67(19) . . . . ?
C7 C1 C2 C3 176.0(2) . . . . ?
C10 C9 C8 N1 -79.0(2) . . . . ?
C10 C9 C13 Fe1 -59.88(15) . . . . ?
C10 C9 C13 C12 -0.2(3) . . . . ?
C10 C11 C12 Fe1 59.42(17) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C39 C38 C43 O9 -177.27(18) . . . . ?
C39 C38 C43 C42 2.0(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C24 O3 C23 C22 -179.41(18) . . . . ?
C24 C29 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C35 O7 C36 C37 -179.99(17) . . . . ?
C45 O10 C46 C47 167.6(2) . . . . ?
C23 O3 C24 C29 -161.94(19) . . . . ?
C23 O3 C24 C25 18.7(3) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C1 C7 N1 -75.9(3) . . . . ?
C22 O2 C21 C20 -171.73(19) . . . . ?
C21 O2 C22 C23 167.83(19) . . . . ?
C20 O1 C47 C46 165.2(2) . . . . ?
C34 O6 C33 C32 -169.9(2) . . . . ?
C28 C29 C24 O3 -176.39(19) . . . . ?
C28 C29 C24 C25 3.0(3) . . . . ?
C28 C27 C26 C25 0.7(6) . . . . ?
C13 C9 C8 N1 95.9(2) . . . . ?
C13 C9 C10 Fe1 60.03(15) . . . . ?
C13 C9 C10 C11 0.7(2) . . . . ?
C14 C18 C17 Fe1 58.74(18) . . . . ?
C14 C18 C17 C16 -1.3(3) . . . . ?
C18 C14 C15 Fe1 -60.05(18) . . . . ?
C18 C14 C15 C16 -0.7(3) . . . . ?
C18 C17 C16 Fe1 60.31(18) . . . . ?
C18 C17 C16 C15 0.8(3) . . . . ?
C17 C16 C15 Fe1 59.54(18) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C46 O10 C45 C44 -166.3(2) . . . . ?
C19 C4 C3 C2 -179.6(2) . . . . ?
C30 O4 C29 C24 172.6(2) . . . . ?
C30 O4 C29 C28 -6.3(3) . . . . ?
C31 O5 C32 C33 -73.4(3) . . . . ?
C47 O1 C20 C21 -178.8(2) . . . . ?
C15 C14 C18 Fe1 59.66(17) . . . . ?
C15 C14 C18 C17 1.2(3) . . . . ?
C33 O6 C34 C35 171.9(2) . . . . ?
C32 O5 C31 C30 -144.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.791
_oxdiff_exptl_absorpt_empirical_full_min 0.620
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# 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_170933VT100
_database_code_depnum_ccdc_archive 'CCDC 2033793'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2236(7)
_cell_length_b                   25.2061(18)
_cell_length_c                   13.5364(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.914(2)
_cell_angle_gamma                90
_cell_volume                     3258.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.9114
_cell_measurement_theta_max      22.6576

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28089
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6894
_reflns_number_gt                5256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+12.1034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6894
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1775
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8745(8) 0.4945(2) 0.0637(4) 0.0484(15) Uani 1 1 d . . . . .
H1 H 0.8978 0.5251 0.0258 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9718(5) 0.4633(3) 0.1360(5) 0.0539(18) Uani 1 1 d . . . . .
H2 H 1.0759 0.4652 0.1565 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8910(9) 0.42442(19) 0.1745(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.9269 0.3939 0.2242 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7489(6) 0.4386(2) 0.1152(4) 0.0423(13) Uani 1 1 d . . . . .
H4 H 0.6643 0.4208 0.1203 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7471(7) 0.4803(2) 0.0527(4) 0.0488(15) Uani 1 1 d . . . . .
H5 H 0.6602 0.4985 0.0057 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7633(4) 0.56754(15) 0.2336(3) 0.0197(8) Uani 1 1 d . . . . .
C7 C 0.7420(5) 0.52546(15) 0.2974(3) 0.0214(8) Uani 1 1 d . . . . .
H7 H 0.6497 0.5112 0.2950 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8764(5) 0.50734(16) 0.3643(3) 0.0252(9) Uani 1 1 d . . . . .
H8 H 0.8947 0.4776 0.4165 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9804(5) 0.53784(16) 0.3428(3) 0.0256(9) Uani 1 1 d . . . . .
H9 H 1.0840 0.5334 0.3773 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9113(4) 0.57477(15) 0.2626(3) 0.0204(8) Uani 1 1 d . . . . .
H10 H 0.9578 0.6013 0.2311 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6547(4) 0.59680(15) 0.1470(3) 0.0212(8) Uani 1 1 d . . . . .
H11A H 0.5711 0.5739 0.1172 0.025 Uiso 1 1 calc R U . . .
H11B H 0.6914 0.6043 0.0899 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5416(5) 0.68379(16) 0.0915(3) 0.0254(9) Uani 1 1 d . . . . .
H12A H 0.6064 0.6916 0.0548 0.038 Uiso 1 1 calc R U . . .
H12B H 0.5140 0.7169 0.1165 0.038 Uiso 1 1 calc R U . . .
H12C H 0.4582 0.6661 0.0427 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3706(4) 0.58134(17) 0.3224(3) 0.0266(9) Uani 1 1 d . . . . .
H13A H 0.3139 0.6102 0.3364 0.032 Uiso 1 1 calc R U . . .
H13B H 0.3638 0.5498 0.3640 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3180(5) 0.56827(16) 0.2069(4) 0.0282(9) Uani 1 1 d . . . . .
H14A H 0.3775 0.5403 0.1934 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2212 0.5545 0.1852 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2061(4) 0.64792(16) 0.1271(3) 0.0211(8) Uani 1 1 d . . . . .
C16 C 0.0737(4) 0.63174(17) 0.0638(3) 0.0238(8) Uani 1 1 d . . . . .
H16 H 0.0601 0.5970 0.0345 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0400(4) 0.66593(19) 0.0427(3) 0.0282(9) Uani 1 1 d . . . . .
H17 H -0.1314 0.6545 0.0004 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0185(5) 0.71665(19) 0.0839(3) 0.0287(10) Uani 1 1 d . . . . .
H18 H -0.0957 0.7402 0.0687 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1143(5) 0.73375(17) 0.1473(3) 0.0257(9) Uani 1 1 d . . . . .
H19 H 0.1273 0.7689 0.1746 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2280(4) 0.69946(16) 0.1708(3) 0.0214(8) Uani 1 1 d . . . . .
C21 C 0.3856(5) 0.76546(16) 0.2718(3) 0.0259(9) Uani 1 1 d . . . . .
H21A H 0.3222 0.7749 0.3098 0.031 Uiso 1 1 calc R U . . .
H21B H 0.3660 0.7896 0.2105 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5344(5) 0.77154(16) 0.3438(3) 0.0245(9) Uani 1 1 d . . . . .
H22A H 0.5490 0.8075 0.3753 0.029 Uiso 1 1 calc R U . . .
H22B H 0.5560 0.7454 0.4020 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7643(4) 0.77900(16) 0.3462(3) 0.0251(9) Uani 1 1 d . . . . .
H23A H 0.7936 0.7634 0.4180 0.030 Uiso 1 1 calc R U . . .
H23B H 0.7701 0.8181 0.3532 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8581(4) 0.75982(15) 0.2905(3) 0.0242(9) Uani 1 1 d . . . . .
H24A H 0.8201 0.7712 0.2156 0.029 Uiso 1 1 calc R U . . .
H24B H 0.9523 0.7756 0.3238 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9644(4) 0.68321(15) 0.3903(3) 0.0178(8) Uani 1 1 d . . . . .
C26 C 1.1069(4) 0.68817(16) 0.4121(3) 0.0230(8) Uani 1 1 d . . . . .
H26 H 1.1396 0.7071 0.3648 0.028 Uiso 1 1 calc R U . . .
C27 C 1.2018(5) 0.66566(17) 0.5028(3) 0.0279(9) Uani 1 1 d . . . . .
H27 H 1.2995 0.6694 0.5178 0.033 Uiso 1 1 calc R U . . .
C28 C 1.1544(5) 0.63785(17) 0.5712(3) 0.0282(9) Uani 1 1 d . . . . .
H28 H 1.2196 0.6221 0.6329 0.034 Uiso 1 1 calc R U . . .
C29 C 1.0118(5) 0.63286(16) 0.5501(3) 0.0247(9) Uani 1 1 d . . . . .
H29 H 0.9799 0.6139 0.5978 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9148(4) 0.65560(15) 0.4592(3) 0.0183(8) Uani 1 1 d . . . . .
C31 C 0.7230(4) 0.61856(16) 0.4961(3) 0.0230(8) Uani 1 1 d . . . . .
H31A H 0.7601 0.6309 0.5704 0.028 Uiso 1 1 calc R U . . .
H31B H 0.7564 0.5819 0.4939 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5655(4) 0.61968(17) 0.4551(3) 0.0242(9) Uani 1 1 d . . . . .
H32A H 0.5304 0.5990 0.5026 0.029 Uiso 1 1 calc R U . . .
H32B H 0.5323 0.6567 0.4532 0.029 Uiso 1 1 calc R U . . .
F1 F 0.3665(5) 0.34263(19) 0.1470(3) 0.0915(17) Uani 1 1 d . . . . .
F2 F 0.2587(6) 0.3794(2) 0.2431(4) 0.1089(19) Uani 1 1 d . . . . .
F3 F 0.2990(7) 0.42548(18) 0.1221(3) 0.121(2) Uani 1 1 d . . . . .
F4 F 0.4095(7) 0.44411(14) 0.2920(3) 0.118(2) Uani 1 1 d . . . . .
F5 F 0.5360(6) 0.3961(3) 0.2150(8) 0.186(4) Uani 1 1 d . . . . .
F6 F 0.4669(5) 0.35658(17) 0.3233(3) 0.0887(15) Uani 1 1 d . . . . .
Fe1 Fe 0.85435(6) 0.49999(2) 0.20822(4) 0.01757(17) Uani 1 1 d . . . . .
N1 N 0.6117(3) 0.64848(12) 0.1833(2) 0.0181(7) Uani 1 1 d . . . . .
H1A H 0.5521 0.6417 0.2182 0.022 Uiso 1 1 calc R U . . .
H1B H 0.6886 0.6651 0.2289 0.022 Uiso 1 1 calc R U . . .
O1 O 0.5130(3) 0.59761(11) 0.3514(2) 0.0224(6) Uani 1 1 d . . . . .
O2 O 0.3202(3) 0.61469(11) 0.1453(2) 0.0226(6) Uani 1 1 d . . . . .
O3 O 0.3615(3) 0.71134(11) 0.2359(2) 0.0238(6) Uani 1 1 d . . . . .
O4 O 0.6254(3) 0.76353(11) 0.2864(2) 0.0223(6) Uani 1 1 d . . . . .
O5 O 0.8686(3) 0.70247(10) 0.2957(2) 0.0196(6) Uani 1 1 d . . . . .
O6 O 0.7719(3) 0.65257(11) 0.4315(2) 0.0199(6) Uani 1 1 d . . . . .
P1 P 0.39136(13) 0.39492(6) 0.21925(10) 0.0364(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.307(9) . ?
C1 C2 1.368(9) . ?
C1 Fe1 2.044(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.491(9) . ?
C2 Fe1 2.022(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.433(9) . ?
C3 Fe1 2.025(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.344(8) . ?
C4 Fe1 2.042(5) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.057(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.432(5) . ?
C6 C10 1.432(6) . ?
C6 C11 1.491(5) . ?
C6 Fe1 2.027(4) . ?
C7 C8 1.424(6) . ?
C7 Fe1 2.044(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.424(6) . ?
C8 Fe1 2.052(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.413(6) . ?
C9 Fe1 2.052(4) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.032(4) . ?
C10 H10 1.0000 . ?
C11 N1 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.488(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.427(5) . ?
C13 C14 1.498(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.441(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.380(6) . ?
C15 O2 1.384(5) . ?
C15 C20 1.412(6) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 O3 1.368(5) . ?
C21 O3 1.440(5) . ?
C21 C22 1.493(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.424(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O4 1.416(5) . ?
C23 C24 1.496(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O5 1.449(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(5) . ?
C25 O5 1.392(4) . ?
C25 C30 1.397(5) . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9500 . ?
C30 O6 1.375(5) . ?
C31 O6 1.436(4) . ?
C31 C32 1.505(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O1 1.424(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
F1 P1 1.607(4) . ?
F2 P1 1.552(5) . ?
F3 P1 1.525(4) . ?
F4 P1 1.553(4) . ?
F5 P1 1.501(6) . ?
F6 P1 1.655(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?

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
C5 C1 C2 111.4(5) . . ?
C5 C1 Fe1 72.0(3) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
Fe1 C1 H1 124.3 . . ?
C1 C2 C3 106.0(5) . . ?
C1 C2 Fe1 71.2(3) . . ?
C3 C2 Fe1 68.5(3) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
Fe1 C2 H2 127.0 . . ?
C4 C3 C2 102.5(4) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 68.3(3) . . ?
C4 C3 H3 128.6 . . ?
C2 C3 H3 128.6 . . ?
Fe1 C3 H3 128.6 . . ?
C5 C4 C3 109.4(5) . . ?
C5 C4 Fe1 71.5(3) . . ?
C3 C4 Fe1 68.7(3) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Fe1 C4 H4 125.3 . . ?
C1 C5 C4 110.7(6) . . ?
C1 C5 Fe1 70.8(3) . . ?
C4 C5 Fe1 70.3(3) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 H5 124.7 . . ?
Fe1 C5 H5 124.7 . . ?
C7 C6 C10 107.6(3) . . ?
C7 C6 C11 127.6(4) . . ?
C10 C6 C11 124.7(4) . . ?
C7 C6 Fe1 70.0(2) . . ?
C10 C6 Fe1 69.5(2) . . ?
C11 C6 Fe1 122.7(3) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 Fe1 70.0(2) . . ?
C6 C7 Fe1 68.8(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 Fe1 69.3(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 Fe1 69.0(2) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.4(4) . . ?
C9 C10 Fe1 70.6(2) . . ?
C6 C10 Fe1 69.2(2) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C6 C11 N1 113.1(3) . . ?
C6 C11 H11A 109.0 . . ?
N1 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
N1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 107.5(3) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C14 C13 110.6(3) . . ?
O2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 O2 120.6(4) . . ?
C16 C15 C20 120.4(4) . . ?
O2 C15 C20 119.0(4) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O3 C20 C19 124.9(4) . . ?
O3 C20 C15 116.4(3) . . ?
C19 C20 C15 118.8(4) . . ?
O3 C21 C22 109.2(3) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O4 C22 C21 109.9(3) . . ?
O4 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
O4 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O4 C23 C24 108.4(3) . . ?
O4 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O5 C24 C23 110.3(3) . . ?
O5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O5 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 O5 120.4(3) . . ?
C26 C25 C30 120.5(4) . . ?
O5 C25 C30 119.0(3) . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
O6 C30 C25 116.7(3) . . ?
O6 C30 C29 124.7(3) . . ?
C25 C30 C29 118.7(4) . . ?
O6 C31 C32 108.8(3) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 109.5(3) . . ?
O1 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C2 Fe1 C3 43.2(3) . . ?
C2 Fe1 C6 148.6(2) . . ?
C3 Fe1 C6 164.0(3) . . ?
C2 Fe1 C10 117.1(2) . . ?
C3 Fe1 C10 154.5(3) . . ?
C6 Fe1 C10 41.33(16) . . ?
C2 Fe1 C4 68.3(2) . . ?
C3 Fe1 C4 41.2(3) . . ?
C6 Fe1 C4 124.6(2) . . ?
C10 Fe1 C4 161.1(2) . . ?
C2 Fe1 C1 39.3(2) . . ?
C3 Fe1 C1 68.3(2) . . ?
C6 Fe1 C1 115.34(18) . . ?
C10 Fe1 C1 107.19(19) . . ?
C4 Fe1 C1 64.5(2) . . ?
C2 Fe1 C7 170.0(2) . . ?
C3 Fe1 C7 128.1(2) . . ?
C6 Fe1 C7 41.20(15) . . ?
C10 Fe1 C7 69.11(16) . . ?
C4 Fe1 C7 108.54(19) . . ?
C1 Fe1 C7 148.9(2) . . ?
C2 Fe1 C8 132.3(2) . . ?
C3 Fe1 C8 110.84(17) . . ?
C6 Fe1 C8 68.78(15) . . ?
C10 Fe1 C8 68.36(16) . . ?
C4 Fe1 C8 122.9(2) . . ?
C1 Fe1 C8 168.6(2) . . ?
C7 Fe1 C8 40.70(17) . . ?
C2 Fe1 C9 110.38(19) . . ?
C3 Fe1 C9 121.9(2) . . ?
C6 Fe1 C9 68.90(16) . . ?
C10 Fe1 C9 40.47(16) . . ?
C4 Fe1 C9 157.7(2) . . ?
C1 Fe1 C9 129.4(2) . . ?
C7 Fe1 C9 68.72(17) . . ?
C8 Fe1 C9 40.60(18) . . ?
C2 Fe1 C5 65.6(2) . . ?
C3 Fe1 C5 67.5(2) . . ?
C6 Fe1 C5 105.47(19) . . ?
C10 Fe1 C5 125.00(19) . . ?
C4 Fe1 C5 38.3(2) . . ?
C1 Fe1 C5 37.2(2) . . ?
C7 Fe1 C5 118.3(2) . . ?
C8 Fe1 C5 153.9(2) . . ?
C9 Fe1 C5 163.1(2) . . ?
C12 N1 C11 110.7(3) . . ?
C12 N1 H1A 109.5 . . ?
C11 N1 H1A 109.5 . . ?
C12 N1 H1B 109.5 . . ?
C11 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C32 O1 C13 111.9(3) . . ?
C15 O2 C14 114.1(3) . . ?
C20 O3 C21 115.9(3) . . ?
C23 O4 C22 111.5(3) . . ?
C25 O5 C24 114.1(3) . . ?
C30 O6 C31 115.7(3) . . ?
F5 P1 F3 105.8(5) . . ?
F5 P1 F2 163.5(4) . . ?
F3 P1 F2 89.4(4) . . ?
F5 P1 F4 96.5(4) . . ?
F3 P1 F4 92.3(3) . . ?
F2 P1 F4 89.1(3) . . ?
F5 P1 F1 86.4(4) . . ?
F3 P1 F1 88.6(2) . . ?
F2 P1 F1 87.7(3) . . ?
F4 P1 F1 176.7(3) . . ?
F5 P1 F6 83.0(4) . . ?
F3 P1 F6 170.3(3) . . ?
F2 P1 F6 81.5(3) . . ?
F4 P1 F6 90.7(2) . . ?
F1 P1 F6 87.9(2) . . ?

_refine_diff_density_max         2.685
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.108

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# 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_d19043
_database_code_depnum_ccdc_archive 'CCDC 2033808'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 F6 Fe N O6 P'
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2753(9)
_cell_length_b                   25.224(2)
_cell_length_c                   13.5486(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.171(2)
_cell_angle_gamma                90.00
_cell_volume                     3274.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      25.049

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51580
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5801
_reflns_number_gt                4656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0878P)²+19.5187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5801
_refine_ls_number_parameters     434
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.006

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
C1 C 0.2613(11) 0.4797(3) 0.9485(6) 0.0297(19) Uani 0.70 1 d P A 1
H1 H 0.3509 0.4960 0.9957 0.036 Uiso 0.70 1 calc PR A 1
C2 C 0.1233(12) 0.4958(3) 0.9368(6) 0.0261(15) Uani 0.70 1 d P A 1
H2 H 0.0997 0.5263 0.9745 0.031 Uiso 0.70 1 calc PR A 1
C3 C 0.0244(9) 0.4623(4) 0.8620(8) 0.0309(17) Uani 0.70 1 d P A 1
H3 H -0.0795 0.4646 0.8393 0.037 Uiso 0.70 1 calc PR A 1
C4 C 0.1005(16) 0.4247(4) 0.8266(7) 0.038(2) Uani 0.70 1 d P A 1
H4 H 0.0591 0.3960 0.7735 0.046 Uiso 0.70 1 calc PR A 1
C5 C 0.2454(14) 0.4350(4) 0.8780(10) 0.040(3) Uani 0.70 1 d P A 1
H5 H 0.3231 0.4148 0.8673 0.048 Uiso 0.70 1 calc PR A 1
C1' C 0.204(3) 0.4867(9) 0.9468(17) 0.030(6) Uiso 0.30 1 d PD A 2
H1' H 0.2554 0.5114 1.0057 0.036 Uiso 0.30 1 calc PR A 2
C2' C 0.055(3) 0.4817(13) 0.895(2) 0.044(7) Uiso 0.30 1 d PD A 2
H2' H -0.0172 0.5030 0.9101 0.053 Uiso 0.30 1 calc PR A 2
C3' C 0.032(3) 0.4413(13) 0.825(2) 0.047(7) Uiso 0.30 1 d P A 2
H3' H -0.0627 0.4304 0.7755 0.057 Uiso 0.30 1 calc PR A 2
C4' C 0.152(3) 0.4201(10) 0.8235(19) 0.028(6) Uiso 0.30 1 d PD A 2
H4' H 0.1626 0.3907 0.7774 0.034 Uiso 0.30 1 calc PR A 2
C5' C 0.262(3) 0.4486(12) 0.902(2) 0.029(7) Uiso 0.30 1 d PD A 2
H5' H 0.3637 0.4421 0.9202 0.034 Uiso 0.30 1 calc PR A 2
C6 C 0.2573(6) 0.52540(19) 0.7035(4) 0.0313(11) Uani 1 1 d . A 3
H6 H 0.3493 0.5111 0.7062 0.038 Uiso 1 1 calc R A 3
C7 C 0.1243(6) 0.5072(2) 0.6371(4) 0.0377(12) Uani 1 1 d . A 3
H7 H 0.1060 0.4774 0.5851 0.045 Uiso 1 1 calc R A 3
C8 C 0.0207(6) 0.5380(2) 0.6577(4) 0.0377(12) Uani 1 1 d . A 3
H8 H -0.0825 0.5335 0.6229 0.045 Uiso 1 1 calc R A 3
C9 C 0.0891(5) 0.57473(19) 0.7377(4) 0.0310(10) Uani 1 1 d . A 3
H9 H 0.0426 0.6013 0.7687 0.037 Uiso 1 1 calc R A 3
C10 C 0.2367(5) 0.56757(18) 0.7669(4) 0.0278(10) Uani 1 1 d . A 3
C11 C 0.3449(5) 0.59687(18) 0.8533(4) 0.0303(10) Uani 1 1 d . A 3
H11A H 0.4284 0.5741 0.8832 0.036 Uiso 1 1 calc R A 3
H11B H 0.3088 0.6043 0.9105 0.036 Uiso 1 1 calc R A 3
C12 C 0.4575(6) 0.6837(2) 0.9089(4) 0.0365(12) Uani 1 1 d . A 3
H12A H 0.4844 0.7169 0.8838 0.055 Uiso 1 1 calc R A 3
H12B H 0.5410 0.6660 0.9575 0.055 Uiso 1 1 calc R A 3
H12C H 0.3934 0.6914 0.9459 0.055 Uiso 1 1 calc R A 3
C13 C 0.2750(5) 0.6186(2) 0.5042(4) 0.0331(11) Uani 1 1 d . B 3
H13A H 0.2375 0.6311 0.4299 0.040 Uiso 1 1 calc R B 3
H13B H 0.2419 0.5819 0.5062 0.040 Uiso 1 1 calc R B 3
C14 C 0.4310(5) 0.6196(2) 0.5446(4) 0.0346(11) Uani 1 1 d . B 3
H14A H 0.4652 0.5988 0.4969 0.042 Uiso 1 1 calc R B 3
H14B H 0.4640 0.6566 0.5462 0.042 Uiso 1 1 calc R B 3
C15 C 0.6264(5) 0.5820(2) 0.6772(4) 0.0371(12) Uani 1 1 d . B 3
H15A H 0.6820 0.6111 0.6633 0.044 Uiso 1 1 calc R B 3
H15B H 0.6334 0.5507 0.6352 0.044 Uiso 1 1 calc R B 3
C16 C 0.6804(6) 0.56864(19) 0.7922(4) 0.0370(12) Uani 1 1 d . B 3
H16A H 0.6220 0.5405 0.8059 0.044 Uiso 1 1 calc R B 3
H16B H 0.7771 0.5551 0.8133 0.044 Uiso 1 1 calc R B 3
C17 C 0.7917(5) 0.64851(19) 0.8721(4) 0.0292(10) Uani 1 1 d . B 3
C18 C 0.9232(5) 0.6323(2) 0.9350(4) 0.0355(11) Uani 1 1 d . B 3
H18 H 0.9369 0.5976 0.9642 0.043 Uiso 1 1 calc R B 3
C19 C 1.0363(6) 0.6664(2) 0.9560(4) 0.0412(13) Uani 1 1 d . B 3
H19 H 1.1276 0.6550 0.9982 0.049 Uiso 1 1 calc R B 3
C20 C 1.0144(6) 0.7169(2) 0.9152(4) 0.0403(13) Uani 1 1 d . B 3
H20 H 1.0913 0.7404 0.9300 0.048 Uiso 1 1 calc R B 3
C21 C 0.8820(6) 0.7340(2) 0.8527(4) 0.0362(12) Uani 1 1 d . B 3
H21 H 0.8685 0.7693 0.8263 0.043 Uiso 1 1 calc R B 3
C22 C 0.7694(5) 0.6997(2) 0.8288(4) 0.0295(10) Uani 1 1 d . B 3
C23 C 0.6114(6) 0.76543(19) 0.7277(4) 0.0366(12) Uani 1 1 d . B 3
H23A H 0.6736 0.7748 0.6890 0.044 Uiso 1 1 calc R B 3
H23B H 0.6320 0.7896 0.7889 0.044 Uiso 1 1 calc R B 3
C24 C 0.4624(6) 0.7713(2) 0.6562(4) 0.0359(12) Uani 1 1 d . B 3
H24A H 0.4472 0.8072 0.6246 0.043 Uiso 1 1 calc R B 3
H24B H 0.4402 0.7451 0.5981 0.043 Uiso 1 1 calc R B 3
C25 C 0.2345(5) 0.77901(19) 0.6550(4) 0.0359(12) Uani 1 1 d . B 3
H25A H 0.2045 0.7639 0.5828 0.043 Uiso 1 1 calc R B 3
H25B H 0.2286 0.8181 0.6491 0.043 Uiso 1 1 calc R B 3
C26 C 0.1421(6) 0.75925(19) 0.7106(4) 0.0365(12) Uani 1 1 d . B 3
H26A H 0.1803 0.7705 0.7857 0.044 Uiso 1 1 calc R B 3
H26B H 0.0479 0.7749 0.6776 0.044 Uiso 1 1 calc R B 3
C27 C 0.0359(5) 0.68324(18) 0.6107(4) 0.0265(10) Uani 1 1 d . B 3
C28 C -0.1061(5) 0.6883(2) 0.5886(4) 0.0332(11) Uani 1 1 d . B 3
H28 H -0.1383 0.7073 0.6358 0.040 Uiso 1 1 calc R B 3
C29 C -0.2012(6) 0.6659(2) 0.4982(4) 0.0390(12) Uani 1 1 d . B 3
H29 H -0.2985 0.6696 0.4832 0.047 Uiso 1 1 calc R B 3
C30 C -0.1545(5) 0.6380(2) 0.4295(4) 0.0373(12) Uani 1 1 d . B 3
H30 H -0.2197 0.6222 0.3677 0.045 Uiso 1 1 calc R B 3
C31 C -0.0123(5) 0.6330(2) 0.4506(4) 0.0340(11) Uani 1 1 d . B 3
H31 H 0.0192 0.6139 0.4030 0.041 Uiso 1 1 calc R B 3
C32 C 0.0839(5) 0.65554(18) 0.5406(4) 0.0268(10) Uani 1 1 d . B 3
F1 F 0.6806(10) 0.4264(3) 0.8794(7) 0.079(2) Uiso 0.60 1 d P C 3
F2 F 0.4641(7) 0.3915(3) 0.7954(5) 0.061 Uiso 0.60 1 d P C 3
F3 F 0.5406(7) 0.3551(2) 0.6743(5) 0.0526(14) Uiso 0.60 1 d P C 3
F4 F 0.7565(8) 0.3834(3) 0.7663(6) 0.072(2) Uiso 0.60 1 d P C 3
F5 F 0.5575(9) 0.4431(3) 0.7139(6) 0.080(2) Uiso 0.60 1 d P C 3
F6 F 0.6476(6) 0.3365(2) 0.8483(4) 0.0444(13) Uiso 0.60 1 d P C 3
F1' F 0.7427(13) 0.4210(5) 0.8754(9) 0.070(3) Uiso 0.40 1 d P C 4
F2' F 0.5399(10) 0.4432(4) 0.8405(8) 0.062 Uiso 0.40 1 d P C 4
F3' F 0.4857(11) 0.3657(4) 0.6955(8) 0.061 Uiso 0.40 1 d P C 4
F4' F 0.6946(12) 0.3703(4) 0.7293(9) 0.061 Uiso 0.40 1 d P C 4
F5' F 0.6305(12) 0.4426(4) 0.7037(9) 0.068(3) Uiso 0.40 1 d P C 4
F6' F 0.6030(13) 0.3564(5) 0.8646(10) 0.080(3) Uiso 0.40 1 d P C 4
Fe1 Fe 0.14632(7) 0.50023(2) 0.79276(5) 0.0261(2) Uani 1 1 d . . .
N1 N 0.3872(4) 0.64842(15) 0.8171(3) 0.0269(8) Uani 1 1 d . . .
H1A H 0.4467 0.6416 0.7816 0.032 Uiso 1 1 calc R A 3
H1B H 0.3093 0.6651 0.7710 0.032 Uiso 1 1 calc R A 3
O1 O 0.2265(3) 0.65248(13) 0.5692(2) 0.0286(7) Uani 1 1 d . . .
O2 O 0.4844(3) 0.59779(14) 0.6481(3) 0.0323(8) Uani 1 1 d . . .
O3 O 0.6780(4) 0.61505(13) 0.8538(3) 0.0321(8) Uani 1 1 d . . .
O4 O 0.6355(3) 0.71156(13) 0.7638(3) 0.0332(8) Uani 1 1 d . . .
O5 O 0.3736(4) 0.76343(14) 0.7141(3) 0.0328(8) Uani 1 1 d . . .
O6 O 0.1320(3) 0.70231(12) 0.7050(3) 0.0285(7) Uani 1 1 d . . .
P1 P 0.60724(16) 0.39404(7) 0.78128(12) 0.0444(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.428(12) . ?
C1 C5 1.449(14) . ?
C1 Fe1 2.077(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.426(13) . ?
C2 Fe1 2.052(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(15) . ?
C3 Fe1 2.053(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.421(18) . ?
C4 Fe1 2.053(8) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.057(10) . ?
C5 H5 1.0000 . ?
C1' C5' 1.38(4) . ?
C1' C2' 1.439(18) . ?
C1' Fe1 1.98(2) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.35(4) . ?
C2' Fe1 1.98(3) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.35(3) . ?
C3' Fe1 2.03(3) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.428(18) . ?
C4' Fe1 2.06(2) . ?
C4' H4' 1.0000 . ?
C5' Fe1 2.00(3) . ?
C5' H5' 1.0000 . ?
C6 C7 1.414(8) . ?
C6 C10 1.430(7) . ?
C6 Fe1 2.040(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.424(8) . ?
C7 Fe1 2.046(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.406(7) . ?
C8 Fe1 2.053(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.434(7) . ?
C9 Fe1 2.029(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.487(7) . ?
C10 Fe1 2.026(5) . ?
C11 N1 1.508(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.487(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.439(5) . ?
C13 C14 1.495(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.419(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.424(6) . ?
C15 C16 1.491(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.443(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.374(7) . ?
C17 O3 1.389(6) . ?
C17 C22 1.403(7) . ?
C18 C19 1.390(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9500 . ?
C22 O4 1.372(6) . ?
C23 O4 1.435(6) . ?
C23 C24 1.494(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O5 1.416(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O5 1.418(6) . ?
C25 C26 1.494(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O6 1.440(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.385(7) . ?
C27 O6 1.388(6) . ?
C27 C32 1.404(7) . ?
C28 C29 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9500 . ?
C32 O1 1.376(6) . ?
F1 P1 1.509(9) . ?
F2 P1 1.552(7) . ?
F3 P1 1.678(6) . ?
F4 P1 1.641(8) . ?
F5 P1 1.513(8) . ?
F6 P1 1.683(6) . ?
F1' P1 1.657(12) . ?
F2' P1 1.749(10) . ?
F3' P1 1.541(10) . ?
F4' P1 1.455(10) . ?
F5' P1 1.686(11) . ?
F6' P1 1.488(12) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?

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
C2 C1 C5 106.1(8) . . ?
C2 C1 Fe1 68.8(4) . . ?
C5 C1 Fe1 68.7(5) . . ?
C2 C1 H1 126.9 . . ?
C5 C1 H1 127.0 . . ?
Fe1 C1 H1 126.9 . . ?
C3 C2 C1 109.5(7) . . ?
C3 C2 Fe1 69.7(4) . . ?
C1 C2 Fe1 70.7(4) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.3 . . ?
Fe1 C2 H2 125.2 . . ?
C4 C3 C2 107.3(8) . . ?
C4 C3 Fe1 69.8(5) . . ?
C2 C3 Fe1 69.6(4) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.7(9) . . ?
C3 C4 Fe1 69.8(5) . . ?
C5 C4 Fe1 69.9(5) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 108.3(9) . . ?
C4 C5 Fe1 69.6(6) . . ?
C1 C5 Fe1 70.3(5) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.9 . . ?
C5' C1' C2' 105.7(19) . . ?
C5' C1' Fe1 70.6(15) . . ?
C2' C1' Fe1 68.8(13) . . ?
C5' C1' H1' 127.3 . . ?
C2' C1' H1' 127.0 . . ?
Fe1 C1' H1' 127.2 . . ?
C3' C2' C1' 107(2) . . ?
C3' C2' Fe1 72.3(17) . . ?
C1' C2' Fe1 68.7(13) . . ?
C3' C2' H2' 126.2 . . ?
C1' C2' H2' 126.5 . . ?
Fe1 C2' H2' 126.3 . . ?
C2' C3' C4' 112(3) . . ?
C2' C3' Fe1 68.3(17) . . ?
C4' C3' Fe1 71.7(17) . . ?
C2' C3' H3' 124.1 . . ?
C4' C3' H3' 123.8 . . ?
Fe1 C3' H3' 123.9 . . ?
C3' C4' C5' 106(3) . . ?
C3' C4' Fe1 69.7(16) . . ?
C5' C4' Fe1 67.3(16) . . ?
C3' C4' H4' 127.3 . . ?
C5' C4' H4' 127.1 . . ?
Fe1 C4' H4' 127.2 . . ?
C1' C5' C4' 109(2) . . ?
C1' C5' Fe1 68.9(15) . . ?
C4' C5' Fe1 71.6(15) . . ?
C1' C5' H5' 125.2 . . ?
C4' C5' H5' 125.4 . . ?
Fe1 C5' H5' 125.3 . . ?
C7 C6 C10 107.8(5) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 68.9(3) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.5(4) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 Fe1 69.9(3) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 Fe1 69.0(3) . . ?
C7 C8 Fe1 69.4(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 70.8(3) . . ?
C10 C9 Fe1 69.2(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 107.4(4) . . ?
C6 C10 C11 127.7(5) . . ?
C9 C10 C11 124.8(4) . . ?
C6 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 69.4(3) . . ?
C11 C10 Fe1 122.7(3) . . ?
C10 C11 N1 113.2(4) . . ?
C10 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 109.2(4) . . ?
O1 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O1 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O2 C14 C13 109.7(4) . . ?
O2 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O2 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O2 C15 C16 108.1(4) . . ?
O2 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O2 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O3 C16 C15 110.1(4) . . ?
O3 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O3 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 O3 120.4(4) . . ?
C18 C17 C22 120.5(5) . . ?
O3 C17 C22 119.0(4) . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O4 C22 C21 125.0(5) . . ?
O4 C22 C17 116.3(4) . . ?
C21 C22 C17 118.7(5) . . ?
O4 C23 C24 109.0(4) . . ?
O4 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C23 110.0(4) . . ?
O5 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O5 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O5 C25 C26 108.5(4) . . ?
O5 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O5 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O6 C26 C25 110.7(4) . . ?
O6 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 O6 120.7(4) . . ?
C28 C27 C32 119.9(4) . . ?
O6 C27 C32 119.2(4) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
O1 C32 C31 125.0(4) . . ?
O1 C32 C27 115.8(4) . . ?
C31 C32 C27 119.2(4) . . ?
C1' Fe1 C2' 42.6(6) . . ?
C1' Fe1 C5' 40.5(11) . . ?
C2' Fe1 C5' 68.6(11) . . ?
C1' Fe1 C10 110.1(7) . . ?
C2' Fe1 C10 132.7(11) . . ?
C5' Fe1 C10 119.1(8) . . ?
C1' Fe1 C9 119.0(7) . . ?
C2' Fe1 C9 109.1(8) . . ?
C5' Fe1 C9 152.7(8) . . ?
C10 Fe1 C9 41.4(2) . . ?
C1' Fe1 C3' 68.1(11) . . ?
C2' Fe1 C3' 39.4(11) . . ?
C5' Fe1 C3' 66.5(11) . . ?
C10 Fe1 C3' 170.0(11) . . ?
C9 Fe1 C3' 129.9(10) . . ?
C1' Fe1 C6 131.1(9) . . ?
C2' Fe1 C6 172.4(11) . . ?
C5' Fe1 C6 109.3(9) . . ?
C10 Fe1 C6 41.19(19) . . ?
C9 Fe1 C6 69.1(2) . . ?
C3' Fe1 C6 147.4(11) . . ?
C1' Fe1 C7 168.4(10) . . ?
C2' Fe1 C7 146.5(10) . . ?
C5' Fe1 C7 129.1(10) . . ?
C10 Fe1 C7 68.72(19) . . ?
C9 Fe1 C7 68.4(2) . . ?
C3' Fe1 C7 115.1(9) . . ?
C6 Fe1 C7 40.5(2) . . ?
C1' Fe1 C2 23.6(7) . . ?
C2' Fe1 C2 23.0(9) . . ?
C5' Fe1 C2 60.3(9) . . ?
C10 Fe1 C2 115.3(3) . . ?
C9 Fe1 C2 106.4(2) . . ?
C3' Fe1 C2 59.0(10) . . ?
C6 Fe1 C2 149.5(3) . . ?
C7 Fe1 C2 167.8(4) . . ?
C1' Fe1 C8 150.7(9) . . ?
C2' Fe1 C8 115.4(8) . . ?
C5' Fe1 C8 166.4(9) . . ?
C10 Fe1 C8 68.7(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C3' Fe1 C8 107.6(8) . . ?
C6 Fe1 C8 68.5(2) . . ?
C7 Fe1 C8 40.7(2) . . ?
C2 Fe1 C8 128.4(3) . . ?
C1' Fe1 C3 55.9(8) . . ?
C2' Fe1 C3 18.8(9) . . ?
C5' Fe1 C3 69.9(8) . . ?
C10 Fe1 C3 149.7(4) . . ?
C9 Fe1 C3 117.1(3) . . ?
C3' Fe1 C3 21.3(9) . . ?
C6 Fe1 C3 168.5(4) . . ?
C7 Fe1 C3 130.7(4) . . ?
C2 Fe1 C3 40.7(4) . . ?
C8 Fe1 C3 109.4(3) . . ?
C1' Fe1 C4 67.1(7) . . ?
C2' Fe1 C4 54.7(10) . . ?
C5' Fe1 C4 49.8(8) . . ?
C10 Fe1 C4 166.6(5) . . ?
C9 Fe1 C4 151.9(5) . . ?
C3' Fe1 C4 22.9(8) . . ?
C6 Fe1 C4 130.0(4) . . ?
C7 Fe1 C4 111.1(3) . . ?
C2 Fe1 C4 67.9(3) . . ?
C8 Fe1 C4 120.5(4) . . ?
C3 Fe1 C4 40.4(4) . . ?
C12 N1 C11 110.7(4) . . ?
C12 N1 H1A 109.5 . . ?
C11 N1 H1A 109.5 . . ?
C12 N1 H1B 109.5 . . ?
C11 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C32 O1 C13 115.5(4) . . ?
C14 O2 C15 112.0(4) . . ?
C17 O3 C16 114.1(4) . . ?
C22 O4 C23 115.7(4) . . ?
C24 O5 C25 111.6(4) . . ?
C27 O6 C26 114.1(4) . . ?
F4' P1 F6' 107.2(7) . . ?
F4' P1 F1 116.8(6) . . ?
F6' P1 F1 79.6(6) . . ?
F4' P1 F5 100.3(5) . . ?
F6' P1 F5 152.1(6) . . ?
F1 P1 F5 92.4(5) . . ?
F4' P1 F3' 85.2(6) . . ?
F6' P1 F3' 92.2(6) . . ?
F1 P1 F3' 157.9(6) . . ?
F5 P1 F3' 85.4(5) . . ?
F4' P1 F2 145.1(5) . . ?
F6' P1 F2 65.9(6) . . ?
F1 P1 F2 96.2(4) . . ?
F5 P1 F2 88.8(4) . . ?
F3' P1 F2 61.8(5) . . ?
F4' P1 F4 26.5(4) . . ?
F6' P1 F4 105.9(6) . . ?
F1 P1 F4 90.4(5) . . ?
F5 P1 F4 100.8(5) . . ?
F3' P1 F4 111.7(5) . . ?
F2 P1 F4 168.2(4) . . ?
F4' P1 F1' 92.8(7) . . ?
F6' P1 F1' 85.7(6) . . ?
F1 P1 F1' 24.0(5) . . ?
F5 P1 F1' 97.8(5) . . ?
F3' P1 F1' 176.5(6) . . ?
F2 P1 F1' 119.5(5) . . ?
F4 P1 F1' 66.4(5) . . ?
F4' P1 F3 58.1(5) . . ?
F6' P1 F3 99.6(6) . . ?
F1 P1 F3 174.4(4) . . ?
F5 P1 F3 90.8(4) . . ?
F3' P1 F3 27.1(4) . . ?
F2 P1 F3 88.5(3) . . ?
F4 P1 F3 84.5(4) . . ?
F1' P1 F3 150.7(5) . . ?
F4' P1 F6 80.3(5) . . ?
F6' P1 F6 27.0(5) . . ?
F1 P1 F6 92.5(4) . . ?
F5 P1 F6 174.2(4) . . ?
F3' P1 F6 88.9(4) . . ?
F2 P1 F6 87.6(3) . . ?
F4 P1 F6 82.3(3) . . ?
F1' P1 F6 87.9(5) . . ?
F3 P1 F6 84.6(3) . . ?
F4' P1 F5' 75.4(6) . . ?
F6' P1 F5' 170.4(6) . . ?
F1 P1 F5' 91.0(5) . . ?
F5 P1 F5' 28.7(4) . . ?
F3' P1 F5' 97.2(5) . . ?
F2 P1 F5' 117.4(5) . . ?
F4 P1 F5' 72.1(5) . . ?
F1' P1 F5' 85.0(6) . . ?
F3 P1 F5' 89.6(4) . . ?
F6 P1 F5' 154.2(5) . . ?
F4' P1 F2' 158.3(6) . . ?
F6' P1 F2' 88.8(6) . . ?
F1 P1 F2' 50.8(5) . . ?
F5 P1 F2' 66.0(5) . . ?
F3' P1 F2' 109.1(5) . . ?
F2 P1 F2' 54.7(4) . . ?
F4 P1 F2' 135.7(4) . . ?
F1' P1 F2' 73.6(5) . . ?
F3 P1 F2' 134.8(4) . . ?
F6 P1 F2' 115.1(4) . . ?
F5' P1 F2' 86.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.475
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.110
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# 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_170933VT250
_database_code_depnum_ccdc_archive 'CCDC 2033796'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3328(7)
_cell_length_b                   25.4063(17)
_cell_length_c                   13.6255(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.1223(14)
_cell_angle_gamma                90
_cell_volume                     3336.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.9114
_cell_measurement_theta_max      22.6576

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28777
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         26.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7047
_reflns_number_gt                4559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+3.0847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7047
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8729(9) 0.4939(2) 0.0646(5) 0.077(2) Uani 1 1 d . . . . .
H1 H 0.8940 0.5238 0.0261 0.092 Uiso 1 1 calc R U . . .
C2 C 0.9709(6) 0.4640(3) 0.1364(5) 0.082(2) Uani 1 1 d . . . . .
H2 H 1.0728 0.4663 0.1559 0.098 Uiso 1 1 calc R U . . .
C3 C 0.8944(11) 0.4264(2) 0.1753(4) 0.102(3) Uani 1 1 d . . . . .
H3 H 0.9314 0.3969 0.2250 0.123 Uiso 1 1 calc R U . . .
C4 C 0.7547(8) 0.4389(2) 0.1175(5) 0.0773(19) Uani 1 1 d . . . . .
H4 H 0.6737 0.4205 0.1240 0.093 Uiso 1 1 calc R U . . .
C5 C 0.7475(8) 0.4795(3) 0.0547(5) 0.0823(19) Uani 1 1 d . . . . .
H5 H 0.6608 0.4962 0.0077 0.099 Uiso 1 1 calc R U . . .
C6 C 0.7654(5) 0.56745(15) 0.2328(3) 0.0402(9) Uani 1 1 d . . . . .
C7 C 0.7429(5) 0.52596(17) 0.2948(3) 0.0455(10) Uani 1 1 d . . . . .
H7 H 0.6518 0.5122 0.2915 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8743(6) 0.50762(18) 0.3615(3) 0.0559(13) Uani 1 1 d . . . . .
H8 H 0.8912 0.4785 0.4128 0.067 Uiso 1 1 calc R U . . .
C9 C 0.9775(6) 0.53766(18) 0.3414(4) 0.0577(13) Uani 1 1 d . . . . .
H9 H 1.0790 0.5330 0.3763 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9117(5) 0.57458(16) 0.2625(3) 0.0455(10) Uani 1 1 d . . . . .
H10 H 0.9582 0.6008 0.2327 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6594(5) 0.59705(16) 0.1467(3) 0.0450(10) Uani 1 1 d . . . . .
H11A H 0.5776 0.5746 0.1155 0.054 Uiso 1 1 calc R U . . .
H11B H 0.6970 0.6049 0.0918 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5462(5) 0.68303(18) 0.0918(3) 0.0545(12) Uani 1 1 d . . . . .
H12A H 0.6082 0.6895 0.0540 0.082 Uiso 1 1 calc R U . . .
H12B H 0.5233 0.7161 0.1170 0.082 Uiso 1 1 calc R U . . .
H12C H 0.4620 0.6664 0.0451 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3762(5) 0.5829(2) 0.3229(4) 0.0547(12) Uani 1 1 d . . . . .
H13A H 0.3217 0.6116 0.3369 0.066 Uiso 1 1 calc R U . . .
H13B H 0.3689 0.5521 0.3638 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3234(5) 0.57015(17) 0.2090(4) 0.0550(12) Uani 1 1 d . . . . .
H14A H 0.3816 0.5428 0.1954 0.066 Uiso 1 1 calc R U . . .
H14B H 0.2286 0.5565 0.1881 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2106(4) 0.64955(16) 0.1290(3) 0.0409(9) Uani 1 1 d . . . . .
C16 C 0.0798(5) 0.63294(19) 0.0663(3) 0.0497(11) Uani 1 1 d . . . . .
H16 H 0.0664 0.5987 0.0383 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0328(5) 0.6673(2) 0.0445(4) 0.0601(13) Uani 1 1 d . . . . .
H17 H -0.1226 0.6563 0.0027 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0100(5) 0.7170(2) 0.0849(4) 0.0609(13) Uani 1 1 d . . . . .
H18 H -0.0854 0.7403 0.0701 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1210(5) 0.73410(19) 0.1470(4) 0.0526(11) Uani 1 1 d . . . . .
H19 H 0.1339 0.7688 0.1729 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2330(5) 0.70034(16) 0.1711(3) 0.0426(10) Uani 1 1 d . . . . .
C21 C 0.3910(5) 0.76597(17) 0.2699(4) 0.0548(12) Uani 1 1 d . . . . .
H21A H 0.3289 0.7759 0.3068 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3726 0.7894 0.2092 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5374(5) 0.77154(18) 0.3415(4) 0.0531(12) Uani 1 1 d . . . . .
H22A H 0.5523 0.8068 0.3726 0.064 Uiso 1 1 calc R U . . .
H22B H 0.5577 0.7458 0.3987 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7656(5) 0.77825(17) 0.3453(4) 0.0553(12) Uani 1 1 d . . . . .
H23A H 0.7942 0.7629 0.4159 0.066 Uiso 1 1 calc R U . . .
H23B H 0.7721 0.8166 0.3523 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8582(5) 0.75900(17) 0.2903(4) 0.0540(12) Uani 1 1 d . . . . .
H24A H 0.8211 0.7701 0.2165 0.065 Uiso 1 1 calc R U . . .
H24B H 0.9508 0.7744 0.3232 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9643(4) 0.68360(15) 0.3898(3) 0.0378(9) Uani 1 1 d . . . . .
C26 C 1.1042(5) 0.68845(18) 0.4110(4) 0.0488(11) Uani 1 1 d . . . . .
H26 H 1.1353 0.7071 0.3641 0.059 Uiso 1 1 calc R U . . .
C27 C 1.1996(5) 0.66627(19) 0.5005(4) 0.0563(12) Uani 1 1 d . . . . .
H27 H 1.2953 0.6699 0.5149 0.068 Uiso 1 1 calc R U . . .
C28 C 1.1527(5) 0.6388(2) 0.5683(4) 0.0580(13) Uani 1 1 d . . . . .
H28 H 1.2169 0.6235 0.6292 0.070 Uiso 1 1 calc R U . . .
C29 C 1.0133(5) 0.63345(18) 0.5477(3) 0.0497(11) Uani 1 1 d . . . . .
H29 H 0.9832 0.6143 0.5946 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9160(4) 0.65591(15) 0.4586(3) 0.0369(9) Uani 1 1 d . . . . .
C31 C 0.7271(5) 0.61836(18) 0.4946(3) 0.0465(10) Uani 1 1 d . . . . .
H31A H 0.7647 0.6300 0.5681 0.056 Uiso 1 1 calc R U . . .
H31B H 0.7587 0.5823 0.4912 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5719(5) 0.61998(19) 0.4548(3) 0.0502(11) Uani 1 1 d . . . . .
H32A H 0.5380 0.5998 0.5018 0.060 Uiso 1 1 calc R U . . .
H32B H 0.5405 0.6565 0.4536 0.060 Uiso 1 1 calc R U . . .
F1 F 0.3620(5) 0.3424(2) 0.1485(4) 0.147(2) Uani 1 1 d . . . . .
F2 F 0.2732(7) 0.3806(3) 0.2490(6) 0.189(3) Uani 1 1 d . . . . .
F3 F 0.3057(9) 0.4244(3) 0.1250(4) 0.227(4) Uani 1 1 d . . . . .
F4 F 0.4271(9) 0.44159(18) 0.2874(5) 0.225(4) Uani 1 1 d . . . . .
F5 F 0.5248(8) 0.3917(4) 0.1970(10) 0.279(5) Uani 1 1 d . . . . .
F6 F 0.4728(7) 0.3581(2) 0.3163(4) 0.163(2) Uani 1 1 d . . . . .
Fe1 Fe 0.85458(6) 0.50044(2) 0.20739(4) 0.03635(19) Uani 1 1 d . . . . .
N1 N 0.6152(4) 0.64784(12) 0.1824(2) 0.0378(7) Uani 1 1 d . . . . .
H1A H 0.5564 0.6408 0.2160 0.045 Uiso 1 1 calc R U . . .
H1B H 0.6900 0.6642 0.2281 0.045 Uiso 1 1 calc R U . . .
O1 O 0.5178(3) 0.59842(12) 0.3518(2) 0.0468(7) Uani 1 1 d . . . . .
O2 O 0.3242(3) 0.61620(11) 0.1478(2) 0.0475(7) Uani 1 1 d . . . . .
O3 O 0.3655(3) 0.71251(11) 0.2349(2) 0.0496(8) Uani 1 1 d . . . . .
O4 O 0.6272(3) 0.76333(12) 0.2856(2) 0.0491(8) Uani 1 1 d . . . . .
O5 O 0.8677(3) 0.70247(10) 0.2960(2) 0.0425(7) Uani 1 1 d . . . . .
O6 O 0.7752(3) 0.65234(11) 0.4309(2) 0.0411(7) Uani 1 1 d . . . . .
P1 P 0.39628(14) 0.39471(6) 0.21796(11) 0.0580(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.306(9) . ?
C1 C2 1.359(9) . ?
C1 Fe1 2.028(5) . ?
C1 H1 0.9900 . ?
C2 C3 1.456(10) . ?
C2 Fe1 2.018(5) . ?
C2 H2 0.9900 . ?
C3 C4 1.409(10) . ?
C3 Fe1 2.007(5) . ?
C3 H3 0.9900 . ?
C4 C5 1.325(9) . ?
C4 Fe1 2.025(5) . ?
C4 H4 0.9900 . ?
C5 Fe1 2.043(6) . ?
C5 H5 0.9900 . ?
C6 C7 1.422(6) . ?
C6 C10 1.428(6) . ?
C6 C11 1.488(6) . ?
C6 Fe1 2.024(4) . ?
C7 C8 1.413(7) . ?
C7 Fe1 2.040(4) . ?
C7 H7 0.9900 . ?
C8 C9 1.417(7) . ?
C8 Fe1 2.044(4) . ?
C8 H8 0.9900 . ?
C9 C10 1.404(6) . ?
C9 Fe1 2.042(4) . ?
C9 H9 0.9900 . ?
C10 Fe1 2.035(4) . ?
C10 H10 0.9900 . ?
C11 N1 1.507(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N1 1.482(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 O1 1.427(5) . ?
C13 C14 1.484(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 O2 1.439(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.379(6) . ?
C15 O2 1.395(5) . ?
C15 C20 1.397(6) . ?
C16 C17 1.397(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9400 . ?
C20 O3 1.367(5) . ?
C21 O3 1.432(5) . ?
C21 C22 1.482(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 O4 1.413(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 O4 1.419(5) . ?
C23 C24 1.494(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 O5 1.440(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.373(6) . ?
C25 O5 1.393(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.382(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.378(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.372(7) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9400 . ?
C30 O6 1.368(5) . ?
C31 O6 1.434(5) . ?
C31 C32 1.496(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 O1 1.420(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
F1 P1 1.595(5) . ?
F2 P1 1.520(5) . ?
F3 P1 1.482(5) . ?
F4 P1 1.483(5) . ?
F5 P1 1.457(6) . ?
F6 P1 1.589(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?

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
C5 C1 C2 111.8(6) . . ?
C5 C1 Fe1 71.9(3) . . ?
C2 C1 Fe1 70.0(3) . . ?
C5 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
Fe1 C1 H1 124.1 . . ?
C1 C2 C3 105.5(6) . . ?
C1 C2 Fe1 70.8(3) . . ?
C3 C2 Fe1 68.4(3) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
Fe1 C2 H2 127.2 . . ?
C4 C3 C2 103.3(5) . . ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 Fe1 69.2(3) . . ?
C4 C3 H3 128.2 . . ?
C2 C3 H3 128.2 . . ?
Fe1 C3 H3 128.2 . . ?
C5 C4 C3 110.1(6) . . ?
C5 C4 Fe1 71.7(3) . . ?
C3 C4 Fe1 68.9(3) . . ?
C5 C4 H4 124.9 . . ?
C3 C4 H4 124.9 . . ?
Fe1 C4 H4 124.9 . . ?
C1 C5 C4 109.2(7) . . ?
C1 C5 Fe1 70.7(4) . . ?
C4 C5 Fe1 70.3(3) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 108.0(4) . . ?
C7 C6 C11 127.7(4) . . ?
C10 C6 C11 124.2(4) . . ?
C7 C6 Fe1 70.1(2) . . ?
C10 C6 Fe1 69.8(2) . . ?
C11 C6 Fe1 122.8(3) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 68.9(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.3(4) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C6 107.7(4) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 Fe1 69.0(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C6 C11 N1 113.6(3) . . ?
C6 C11 H11A 108.8 . . ?
N1 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
N1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 107.6(4) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C14 C13 110.6(4) . . ?
O2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 O2 120.0(4) . . ?
C16 C15 C20 121.2(4) . . ?
O2 C15 C20 118.8(4) . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O3 C20 C19 124.9(4) . . ?
O3 C20 C15 116.7(4) . . ?
C19 C20 C15 118.4(4) . . ?
O3 C21 C22 109.3(4) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O4 C22 C21 110.1(4) . . ?
O4 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
O4 C23 C24 108.7(4) . . ?
O4 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C23 110.1(4) . . ?
O5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.7 . . ?
O5 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 O5 120.9(4) . . ?
C26 C25 C30 120.4(4) . . ?
O5 C25 C30 118.4(4) . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
O6 C30 C29 125.2(4) . . ?
O6 C30 C25 116.7(3) . . ?
C29 C30 C25 118.1(4) . . ?
O6 C31 C32 108.9(3) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 109.7(3) . . ?
O1 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C3 Fe1 C2 42.4(3) . . ?
C3 Fe1 C6 165.3(3) . . ?
C2 Fe1 C6 148.6(3) . . ?
C3 Fe1 C4 40.9(3) . . ?
C2 Fe1 C4 67.5(2) . . ?
C6 Fe1 C4 126.1(3) . . ?
C3 Fe1 C1 67.5(2) . . ?
C2 Fe1 C1 39.3(3) . . ?
C6 Fe1 C1 116.0(2) . . ?
C4 Fe1 C1 63.9(2) . . ?
C3 Fe1 C10 153.3(3) . . ?
C2 Fe1 C10 117.2(2) . . ?
C6 Fe1 C10 41.19(17) . . ?
C4 Fe1 C10 162.7(3) . . ?
C1 Fe1 C10 108.3(2) . . ?
C3 Fe1 C7 128.9(3) . . ?
C2 Fe1 C7 170.2(3) . . ?
C6 Fe1 C7 40.95(16) . . ?
C4 Fe1 C7 109.1(2) . . ?
C1 Fe1 C7 148.6(3) . . ?
C10 Fe1 C7 68.90(18) . . ?
C3 Fe1 C9 121.2(3) . . ?
C2 Fe1 C9 110.8(2) . . ?
C6 Fe1 C9 68.43(18) . . ?
C4 Fe1 C9 156.3(3) . . ?
C1 Fe1 C9 130.7(3) . . ?
C10 Fe1 C9 40.28(18) . . ?
C7 Fe1 C9 68.4(2) . . ?
C3 Fe1 C5 67.2(3) . . ?
C2 Fe1 C5 65.8(3) . . ?
C6 Fe1 C5 106.3(2) . . ?
C4 Fe1 C5 38.0(3) . . ?
C1 Fe1 C5 37.4(3) . . ?
C10 Fe1 C5 126.5(2) . . ?
C7 Fe1 C5 117.7(3) . . ?
C9 Fe1 C5 164.8(3) . . ?
C3 Fe1 C8 110.82(19) . . ?
C2 Fe1 C8 132.6(3) . . ?
C6 Fe1 C8 68.41(16) . . ?
C4 Fe1 C8 122.1(2) . . ?
C1 Fe1 C8 169.7(3) . . ?
C10 Fe1 C8 68.27(19) . . ?
C7 Fe1 C8 40.48(19) . . ?
C9 Fe1 C8 40.6(2) . . ?
C5 Fe1 C8 152.4(3) . . ?
C12 N1 C11 111.0(3) . . ?
C12 N1 H1A 109.4 . . ?
C11 N1 H1A 109.4 . . ?
C12 N1 H1B 109.4 . . ?
C11 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C32 O1 C13 112.2(3) . . ?
C15 O2 C14 114.8(3) . . ?
C20 O3 C21 116.6(3) . . ?
C22 O4 C23 112.0(3) . . ?
C25 O5 C24 113.9(3) . . ?
C30 O6 C31 116.1(3) . . ?
F5 P1 F3 101.4(6) . . ?
F5 P1 F4 99.5(5) . . ?
F3 P1 F4 93.5(4) . . ?
F5 P1 F2 162.7(5) . . ?
F3 P1 F2 91.4(5) . . ?
F4 P1 F2 91.2(5) . . ?
F5 P1 F6 85.6(5) . . ?
F3 P1 F6 171.3(5) . . ?
F4 P1 F6 90.3(3) . . ?
F2 P1 F6 80.7(4) . . ?
F5 P1 F1 82.2(4) . . ?
F3 P1 F1 88.8(3) . . ?
F4 P1 F1 176.8(4) . . ?
F2 P1 F1 86.5(4) . . ?
F6 P1 F1 87.1(3) . . ?

_refine_diff_density_max         1.210
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# 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_170933VT320
_database_code_depnum_ccdc_archive 'CCDC 2033798'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.361(4)
_cell_length_b                   25.435(10)
_cell_length_c                   13.645(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.064(8)
_cell_angle_gamma                90
_cell_volume                     3356(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.9114
_cell_measurement_theta_max      22.6576

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28457
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7082
_reflns_number_gt                3736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7082
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8701(16) 0.4936(3) 0.0643(7) 0.098(4) Uani 1 1 d . . . . .
H1 H 0.8878 0.5236 0.0257 0.118 Uiso 1 1 calc R U . . .
C2 C 0.9692(9) 0.4662(4) 0.1328(8) 0.100(3) Uani 1 1 d . . . . .
H2 H 1.0688 0.4704 0.1496 0.120 Uiso 1 1 calc R U . . .
C3 C 0.9025(16) 0.4273(3) 0.1762(6) 0.132(5) Uani 1 1 d . . . . .
H3 H 0.9447 0.3987 0.2254 0.158 Uiso 1 1 calc R U . . .
C4 C 0.7584(13) 0.4382(4) 0.1210(8) 0.104(4) Uani 1 1 d . . . . .
H4 H 0.6818 0.4189 0.1302 0.125 Uiso 1 1 calc R U . . .
C5 C 0.7444(13) 0.4784(4) 0.0552(7) 0.106(3) Uani 1 1 d . . . . .
H5 H 0.6571 0.4937 0.0088 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7669(7) 0.56726(19) 0.2330(4) 0.0510(14) Uani 1 1 d . . . . .
C7 C 0.7454(8) 0.5258(2) 0.2943(4) 0.0603(16) Uani 1 1 d . . . . .
H7 H 0.6552 0.5122 0.2903 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8712(10) 0.5075(2) 0.3600(5) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.8861 0.4786 0.4104 0.096 Uiso 1 1 calc R U . . .
C9 C 0.9776(8) 0.5375(3) 0.3409(5) 0.075(2) Uani 1 1 d . . . . .
H9 H 1.0775 0.5327 0.3760 0.090 Uiso 1 1 calc R U . . .
C10 C 0.9130(7) 0.5740(2) 0.2628(5) 0.0591(15) Uani 1 1 d . . . . .
H10 H 0.9594 0.5998 0.2335 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6619(7) 0.5971(2) 0.1466(4) 0.0594(16) Uani 1 1 d . . . . .
H11A H 0.5818 0.5748 0.1144 0.071 Uiso 1 1 calc R U . . .
H11B H 0.7004 0.6055 0.0934 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5477(8) 0.6822(2) 0.0927(4) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.6109 0.6904 0.0578 0.110 Uiso 1 1 calc R U . . .
H12B H 0.5206 0.7141 0.1177 0.110 Uiso 1 1 calc R U . . .
H12C H 0.4674 0.6652 0.0443 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3787(8) 0.5835(3) 0.3234(6) 0.0753(19) Uani 1 1 d . . . . .
H13A H 0.3259 0.6118 0.3386 0.090 Uiso 1 1 calc R U . . .
H13B H 0.3716 0.5528 0.3632 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3239(8) 0.5715(2) 0.2091(5) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.3796 0.5442 0.1944 0.092 Uiso 1 1 calc R U . . .
H14B H 0.2298 0.5586 0.1890 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2107(7) 0.6502(2) 0.1294(4) 0.0537(14) Uani 1 1 d . . . . .
C16 C 0.0823(7) 0.6335(2) 0.0674(4) 0.0641(16) Uani 1 1 d . . . . .
H16 H 0.0697 0.5996 0.0400 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0302(8) 0.6676(3) 0.0455(5) 0.076(2) Uani 1 1 d . . . . .
H17 H -0.1189 0.6565 0.0048 0.091 Uiso 1 1 calc R U . . .
C18 C -0.0080(9) 0.7172(3) 0.0846(5) 0.080(2) Uani 1 1 d . . . . .
H18 H -0.0822 0.7402 0.0694 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1237(8) 0.7343(3) 0.1472(5) 0.0684(18) Uani 1 1 d . . . . .
H19 H 0.1371 0.7685 0.1727 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2322(7) 0.7007(2) 0.1706(4) 0.0546(14) Uani 1 1 d . . . . .
C21 C 0.3944(9) 0.7662(2) 0.2692(6) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.3330 0.7766 0.3052 0.093 Uiso 1 1 calc R U . . .
H21B H 0.3776 0.7892 0.2092 0.093 Uiso 1 1 calc R U . . .
C22 C 0.5368(8) 0.7716(2) 0.3397(5) 0.0667(18) Uani 1 1 d . . . . .
H22A H 0.5512 0.8066 0.3702 0.080 Uiso 1 1 calc R U . . .
H22B H 0.5561 0.7463 0.3963 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7651(9) 0.7777(2) 0.3448(6) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.7927 0.7624 0.4145 0.094 Uiso 1 1 calc R U . . .
H23B H 0.7722 0.8157 0.3520 0.094 Uiso 1 1 calc R U . . .
C24 C 0.8583(8) 0.7582(2) 0.2901(6) 0.0709(19) Uani 1 1 d . . . . .
H24A H 0.8225 0.7692 0.2172 0.085 Uiso 1 1 calc R U . . .
H24B H 0.9500 0.7731 0.3231 0.085 Uiso 1 1 calc R U . . .
C25 C 0.9632(6) 0.68363(18) 0.3896(4) 0.0474(12) Uani 1 1 d . . . . .
C26 C 1.1018(8) 0.6889(2) 0.4109(5) 0.0690(18) Uani 1 1 d . . . . .
H26 H 1.1308 0.7079 0.3643 0.083 Uiso 1 1 calc R U . . .
C27 C 1.2023(8) 0.6668(3) 0.5000(6) 0.079(2) Uani 1 1 d . . . . .
H27 H 1.2965 0.6703 0.5135 0.095 Uiso 1 1 calc R U . . .
C28 C 1.1519(9) 0.6394(3) 0.5665(5) 0.078(2) Uani 1 1 d . . . . .
H28 H 1.2147 0.6245 0.6271 0.094 Uiso 1 1 calc R U . . .
C29 C 1.0160(8) 0.6336(2) 0.5469(5) 0.0636(16) Uani 1 1 d . . . . .
H29 H 0.9877 0.6142 0.5933 0.076 Uiso 1 1 calc R U . . .
C30 C 0.9164(7) 0.65588(19) 0.4585(4) 0.0514(14) Uani 1 1 d . . . . .
C31 C 0.7274(8) 0.6181(2) 0.4944(4) 0.0664(18) Uani 1 1 d . . . . .
H31A H 0.7641 0.6297 0.5670 0.080 Uiso 1 1 calc R U . . .
H31B H 0.7585 0.5824 0.4911 0.080 Uiso 1 1 calc R U . . .
C32 C 0.5754(7) 0.6199(3) 0.4548(4) 0.0650(17) Uani 1 1 d . . . . .
H32A H 0.5418 0.5999 0.5014 0.078 Uiso 1 1 calc R U . . .
H32B H 0.5450 0.6560 0.4541 0.078 Uiso 1 1 calc R U . . .
F1 F 0.3585(8) 0.3431(3) 0.1491(5) 0.175(3) Uani 1 1 d . . . . .
F2 F 0.2741(10) 0.3822(4) 0.2475(9) 0.218(4) Uani 1 1 d . . . . .
F3 F 0.3183(14) 0.4242(4) 0.1261(6) 0.290(6) Uani 1 1 d . . . . .
F4 F 0.4314(14) 0.4396(3) 0.2894(7) 0.282(6) Uani 1 1 d . . . . .
F5 F 0.5343(10) 0.3866(4) 0.2028(12) 0.276(6) Uani 1 1 d . . . . .
F6 F 0.4659(11) 0.3578(3) 0.3137(5) 0.200(4) Uani 1 1 d . . . . .
Fe1 Fe 0.85463(9) 0.50048(2) 0.20714(5) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.6161(5) 0.64684(16) 0.1824(3) 0.0504(11) Uani 1 1 d . . . . .
H1A H 0.5575 0.6393 0.2148 0.061 Uiso 1 1 calc R U . . .
H1B H 0.6890 0.6630 0.2283 0.061 Uiso 1 1 calc R U . . .
O1 O 0.5189(5) 0.59862(17) 0.3516(3) 0.0640(11) Uani 1 1 d . . . . .
O2 O 0.3257(5) 0.61688(14) 0.1494(3) 0.0619(11) Uani 1 1 d . . . . .
O3 O 0.3660(5) 0.71325(15) 0.2342(3) 0.0710(13) Uani 1 1 d . . . . .
O4 O 0.6273(5) 0.76330(16) 0.2852(3) 0.0656(12) Uani 1 1 d . . . . .
O5 O 0.8659(4) 0.70240(13) 0.2961(3) 0.0570(10) Uani 1 1 d . . . . .
O6 O 0.7760(5) 0.65217(14) 0.4306(3) 0.0555(10) Uani 1 1 d . . . . .
P1 P 0.3976(2) 0.39499(7) 0.21731(15) 0.0702(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.313(13) . ?
C1 C5 1.322(14) . ?
C1 Fe1 2.020(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.450(14) . ?
C2 Fe1 2.016(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.437(14) . ?
C3 Fe1 2.010(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.332(13) . ?
C4 Fe1 2.010(7) . ?
C4 H4 0.9800 . ?
C5 Fe1 2.053(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.412(7) . ?
C6 C10 1.430(8) . ?
C6 C11 1.492(8) . ?
C6 Fe1 2.017(5) . ?
C7 C8 1.371(10) . ?
C7 Fe1 2.019(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.439(11) . ?
C8 Fe1 2.038(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.390(9) . ?
C9 Fe1 2.042(6) . ?
C9 H9 0.9800 . ?
C10 Fe1 2.027(5) . ?
C10 H10 0.9800 . ?
C11 N1 1.494(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.479(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O1 1.415(8) . ?
C13 C14 1.487(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.416(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.363(9) . ?
C15 C20 1.387(8) . ?
C15 O2 1.407(7) . ?
C16 C17 1.397(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(9) . ?
C19 H19 0.9300 . ?
C20 O3 1.383(8) . ?
C21 O3 1.424(7) . ?
C21 C22 1.449(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O4 1.407(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O4 1.414(8) . ?
C23 C24 1.500(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O5 1.423(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.366(8) . ?
C25 O5 1.395(6) . ?
C25 C30 1.395(7) . ?
C26 C27 1.402(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(8) . ?
C29 H29 0.9300 . ?
C30 O6 1.368(7) . ?
C31 O6 1.440(6) . ?
C31 C32 1.470(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O1 1.423(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
F1 P1 1.581(7) . ?
F2 P1 1.513(7) . ?
F3 P1 1.428(6) . ?
F4 P1 1.460(6) . ?
F5 P1 1.515(8) . ?
F6 P1 1.567(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?

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
C2 C1 C5 113.7(9) . . ?
C2 C1 Fe1 70.8(4) . . ?
C5 C1 Fe1 72.4(5) . . ?
C2 C1 H1 123.1 . . ?
C5 C1 H1 123.1 . . ?
Fe1 C1 H1 123.1 . . ?
C1 C2 C3 106.8(9) . . ?
C1 C2 Fe1 71.2(5) . . ?
C3 C2 Fe1 68.7(4) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Fe1 C2 H2 126.6 . . ?
C4 C3 C2 102.2(7) . . ?
C4 C3 Fe1 69.1(4) . . ?
C2 C3 Fe1 69.1(4) . . ?
C4 C3 H3 128.8 . . ?
C2 C3 H3 128.8 . . ?
Fe1 C3 H3 128.8 . . ?
C5 C4 C3 110.1(9) . . ?
C5 C4 Fe1 72.6(5) . . ?
C3 C4 Fe1 69.1(4) . . ?
C5 C4 H4 125.0 . . ?
C3 C4 H4 125.0 . . ?
Fe1 C4 H4 125.0 . . ?
C1 C5 C4 107.3(10) . . ?
C1 C5 Fe1 69.7(5) . . ?
C4 C5 Fe1 69.1(5) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 107.3(5) . . ?
C7 C6 C11 128.5(6) . . ?
C10 C6 C11 124.1(5) . . ?
C7 C6 Fe1 69.6(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
C11 C6 Fe1 122.5(3) . . ?
C8 C7 C6 109.1(6) . . ?
C8 C7 Fe1 71.0(4) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.1(6) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 107.7(7) . . ?
C10 C9 Fe1 69.4(3) . . ?
C8 C9 Fe1 69.2(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 107.8(6) . . ?
C9 C10 Fe1 70.6(3) . . ?
C6 C10 Fe1 68.9(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C6 C11 N1 113.5(4) . . ?
C6 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C6 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 108.0(6) . . ?
O1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 C13 110.9(5) . . ?
O2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 121.3(6) . . ?
C16 C15 O2 120.1(5) . . ?
C20 C15 O2 118.5(6) . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.5(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 O3 124.1(6) . . ?
C19 C20 C15 119.3(7) . . ?
O3 C20 C15 116.6(5) . . ?
O3 C21 C22 110.6(6) . . ?
O3 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O4 C22 C21 110.3(5) . . ?
O4 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O4 C23 C24 109.0(6) . . ?
O4 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C23 109.5(5) . . ?
O5 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O5 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 O5 121.4(5) . . ?
C26 C25 C30 120.0(5) . . ?
O5 C25 C30 118.5(5) . . ?
C25 C26 C27 122.9(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 115.5(7) . . ?
C28 C27 H27 122.2 . . ?
C26 C27 H27 122.2 . . ?
C29 C28 C27 122.6(7) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
O6 C30 C25 116.1(5) . . ?
O6 C30 C29 126.5(5) . . ?
C25 C30 C29 117.4(6) . . ?
O6 C31 C32 108.7(5) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 110.9(5) . . ?
O1 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C4 Fe1 C3 41.9(4) . . ?
C4 Fe1 C2 67.8(4) . . ?
C3 Fe1 C2 42.2(4) . . ?
C4 Fe1 C6 127.3(4) . . ?
C3 Fe1 C6 167.8(5) . . ?
C2 Fe1 C6 146.8(4) . . ?
C4 Fe1 C7 109.3(3) . . ?
C3 Fe1 C7 130.7(4) . . ?
C2 Fe1 C7 172.0(4) . . ?
C6 Fe1 C7 41.0(2) . . ?
C4 Fe1 C1 64.0(4) . . ?
C3 Fe1 C1 66.8(3) . . ?
C2 Fe1 C1 38.0(4) . . ?
C6 Fe1 C1 116.0(3) . . ?
C7 Fe1 C1 148.4(4) . . ?
C4 Fe1 C10 164.6(5) . . ?
C3 Fe1 C10 150.5(5) . . ?
C2 Fe1 C10 115.9(4) . . ?
C6 Fe1 C10 41.4(2) . . ?
C7 Fe1 C10 68.9(3) . . ?
C1 Fe1 C10 108.9(3) . . ?
C4 Fe1 C8 120.6(3) . . ?
C3 Fe1 C8 111.1(3) . . ?
C2 Fe1 C8 134.8(4) . . ?
C6 Fe1 C8 68.0(2) . . ?
C7 Fe1 C8 39.5(3) . . ?
C1 Fe1 C8 171.2(5) . . ?
C10 Fe1 C8 68.4(3) . . ?
C4 Fe1 C9 154.8(4) . . ?
C3 Fe1 C9 119.5(4) . . ?
C2 Fe1 C9 111.0(3) . . ?
C6 Fe1 C9 68.3(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C1 Fe1 C9 131.5(5) . . ?
C10 Fe1 C9 40.0(2) . . ?
C8 Fe1 C9 41.3(3) . . ?
C4 Fe1 C5 38.3(4) . . ?
C3 Fe1 C5 67.9(4) . . ?
C2 Fe1 C5 65.7(4) . . ?
C6 Fe1 C5 106.6(3) . . ?
C7 Fe1 C5 117.1(4) . . ?
C1 Fe1 C5 37.9(4) . . ?
C10 Fe1 C5 127.9(4) . . ?
C8 Fe1 C5 150.3(5) . . ?
C9 Fe1 C5 166.1(4) . . ?
C12 N1 C11 111.0(4) . . ?
C12 N1 H1A 109.4 . . ?
C11 N1 H1A 109.4 . . ?
C12 N1 H1B 109.4 . . ?
C11 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C13 O1 C32 112.9(5) . . ?
C15 O2 C14 114.7(5) . . ?
C20 O3 C21 118.0(5) . . ?
C22 O4 C23 112.6(5) . . ?
C25 O5 C24 113.6(4) . . ?
C30 O6 C31 116.2(4) . . ?
F3 P1 F4 96.1(6) . . ?
F3 P1 F2 94.1(7) . . ?
F4 P1 F2 90.3(7) . . ?
F3 P1 F5 103.4(8) . . ?
F4 P1 F5 100.8(7) . . ?
F2 P1 F5 158.0(6) . . ?
F3 P1 F6 171.9(7) . . ?
F4 P1 F6 88.6(5) . . ?
F2 P1 F6 79.3(5) . . ?
F5 P1 F6 82.1(6) . . ?
F3 P1 F1 88.6(5) . . ?
F4 P1 F1 173.8(5) . . ?
F2 P1 F1 85.3(5) . . ?
F5 P1 F1 81.9(5) . . ?
F6 P1 F1 86.2(4) . . ?

_refine_diff_density_max         1.184
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.223

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# 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_170933VT150
_database_code_depnum_ccdc_archive 'CCDC 2033794'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2800(6)
_cell_length_b                   25.2690(16)
_cell_length_c                   13.5675(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.0919(13)
_cell_angle_gamma                90
_cell_volume                     3288.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.9114
_cell_measurement_theta_max      22.6576

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28296
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         27.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6940
_reflns_number_gt                5026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+5.3257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6940
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8768(7) 0.49463(17) 0.0650(4) 0.0520(13) Uani 1 1 d . . . . .
H1 H 0.9016 0.5249 0.0275 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9725(5) 0.4627(2) 0.1383(4) 0.0608(16) Uani 1 1 d . . . . .
H2 H 1.0763 0.4640 0.1603 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8901(7) 0.42473(16) 0.1734(3) 0.0671(19) Uani 1 1 d . . . . .
H3 H 0.9251 0.3946 0.2237 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7504(6) 0.43840(19) 0.1156(4) 0.0514(13) Uani 1 1 d . . . . .
H4 H 0.6669 0.4203 0.1212 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7465(6) 0.48035(19) 0.0523(3) 0.0518(12) Uani 1 1 d . . . . .
H5 H 0.6599 0.4981 0.0045 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7637(4) 0.56758(13) 0.2332(3) 0.0255(7) Uani 1 1 d . . . . .
C7 C 0.7426(4) 0.52549(14) 0.2963(3) 0.0294(8) Uani 1 1 d . . . . .
H7 H 0.6506 0.5113 0.2936 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8759(5) 0.50728(14) 0.3629(3) 0.0349(9) Uani 1 1 d . . . . .
H8 H 0.8941 0.4776 0.4149 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9790(4) 0.53788(15) 0.3419(3) 0.0348(9) Uani 1 1 d . . . . .
H9 H 1.0822 0.5334 0.3765 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9108(4) 0.57488(13) 0.2621(3) 0.0281(8) Uani 1 1 d . . . . .
H10 H 0.9572 0.6015 0.2311 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6553(4) 0.59679(13) 0.1468(3) 0.0288(8) Uani 1 1 d . . . . .
H11A H 0.5720 0.5740 0.1170 0.035 Uiso 1 1 calc R U . . .
H11B H 0.6914 0.6043 0.0897 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5422(4) 0.68358(15) 0.0914(3) 0.0338(9) Uani 1 1 d . . . . .
H12A H 0.6061 0.6913 0.0544 0.051 Uiso 1 1 calc R U . . .
H12B H 0.5155 0.7167 0.1167 0.051 Uiso 1 1 calc R U . . .
H12C H 0.4586 0.6660 0.0429 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3731(4) 0.58188(16) 0.3229(3) 0.0338(8) Uani 1 1 d . . . . .
H13A H 0.3174 0.6110 0.3367 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3659 0.5506 0.3646 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3200(4) 0.56869(14) 0.2077(3) 0.0349(9) Uani 1 1 d . . . . .
H14A H 0.3788 0.5407 0.1942 0.042 Uiso 1 1 calc R U . . .
H14B H 0.2235 0.5550 0.1862 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2083(4) 0.64844(14) 0.1279(3) 0.0270(7) Uani 1 1 d . . . . .
C16 C 0.0765(4) 0.63221(16) 0.0650(3) 0.0312(8) Uani 1 1 d . . . . .
H16 H 0.0628 0.5975 0.0360 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0369(4) 0.66627(18) 0.0437(3) 0.0385(9) Uani 1 1 d . . . . .
H17 H -0.1281 0.6549 0.0017 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0146(4) 0.71671(17) 0.0845(3) 0.0386(9) Uani 1 1 d . . . . .
H18 H -0.0912 0.7403 0.0693 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1177(4) 0.73387(15) 0.1475(3) 0.0333(8) Uani 1 1 d . . . . .
H19 H 0.1308 0.7690 0.1742 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2307(4) 0.69964(14) 0.1713(3) 0.0271(7) Uani 1 1 d . . . . .
C21 C 0.3885(4) 0.76542(14) 0.2721(3) 0.0339(8) Uani 1 1 d . . . . .
H21A H 0.3260 0.7747 0.3105 0.041 Uiso 1 1 calc R U . . .
H21B H 0.3682 0.7896 0.2110 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5365(4) 0.77137(14) 0.3434(3) 0.0333(8) Uani 1 1 d . . . . .
H22A H 0.5513 0.8072 0.3748 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5583 0.7453 0.4015 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7655(4) 0.77897(14) 0.3452(3) 0.0348(9) Uani 1 1 d . . . . .
H23A H 0.7956 0.7638 0.4172 0.042 Uiso 1 1 calc R U . . .
H23B H 0.7714 0.8180 0.3513 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8581(4) 0.75945(14) 0.2895(3) 0.0343(9) Uani 1 1 d . . . . .
H24A H 0.8202 0.7707 0.2147 0.041 Uiso 1 1 calc R U . . .
H24B H 0.9522 0.7750 0.3226 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9638(4) 0.68331(13) 0.3898(2) 0.0235(7) Uani 1 1 d . . . . .
C26 C 1.1056(4) 0.68822(14) 0.4113(3) 0.0299(8) Uani 1 1 d . . . . .
H26 H 1.1376 0.7070 0.3638 0.036 Uiso 1 1 calc R U . . .
C27 C 1.2007(4) 0.66594(15) 0.5018(3) 0.0354(9) Uani 1 1 d . . . . .
H27 H 1.2979 0.6696 0.5167 0.043 Uiso 1 1 calc R U . . .
C28 C 1.1535(4) 0.63838(15) 0.5701(3) 0.0359(9) Uani 1 1 d . . . . .
H28 H 1.2187 0.6230 0.6321 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0122(4) 0.63302(15) 0.5492(3) 0.0311(8) Uani 1 1 d . . . . .
H29 H 0.9808 0.6138 0.5965 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9154(4) 0.65582(13) 0.4584(3) 0.0244(7) Uani 1 1 d . . . . .
C31 C 0.7253(4) 0.61850(15) 0.4958(3) 0.0302(8) Uani 1 1 d . . . . .
H31A H 0.7628 0.6308 0.5701 0.036 Uiso 1 1 calc R U . . .
H31B H 0.7582 0.5819 0.4934 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5693(4) 0.61964(15) 0.4555(3) 0.0317(8) Uani 1 1 d . . . . .
H32A H 0.5351 0.5990 0.5033 0.038 Uiso 1 1 calc R U . . .
H32B H 0.5366 0.6566 0.4539 0.038 Uiso 1 1 calc R U . . .
F1 F 0.3635(4) 0.34127(16) 0.1480(3) 0.1013(14) Uani 1 1 d . . . . .
F2 F 0.2620(5) 0.37963(19) 0.2450(4) 0.1258(17) Uani 1 1 d . . . . .
F3 F 0.2998(6) 0.42468(17) 0.1222(3) 0.139(2) Uani 1 1 d . . . . .
F4 F 0.4163(7) 0.44292(13) 0.2901(3) 0.152(2) Uani 1 1 d . . . . .
F5 F 0.5289(6) 0.3959(3) 0.2044(7) 0.226(4) Uani 1 1 d . . . . .
F6 F 0.4714(5) 0.35739(15) 0.3203(3) 0.1133(16) Uani 1 1 d . . . . .
Fe1 Fe 0.85371(5) 0.50028(2) 0.20732(4) 0.02353(15) Uani 1 1 d . . . . .
N1 N 0.6125(3) 0.64822(11) 0.1830(2) 0.0241(6) Uani 1 1 d . . . . .
H1A H 0.5536 0.6414 0.2179 0.029 Uiso 1 1 calc R U . . .
H1B H 0.6893 0.6647 0.2286 0.029 Uiso 1 1 calc R U . . .
O1 O 0.5153(3) 0.59765(10) 0.35177(19) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.3222(3) 0.61502(9) 0.14618(19) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.3643(3) 0.71161(9) 0.2359(2) 0.0309(6) Uani 1 1 d . . . . .
O4 O 0.6262(3) 0.76341(10) 0.28624(18) 0.0299(6) Uani 1 1 d . . . . .
O5 O 0.8679(2) 0.70236(9) 0.29505(17) 0.0261(5) Uani 1 1 d . . . . .
O6 O 0.7736(2) 0.65245(9) 0.43119(17) 0.0260(5) Uani 1 1 d . . . . .
P1 P 0.39255(12) 0.39401(5) 0.21886(9) 0.0414(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.337(7) . ?
C1 C2 1.379(7) . ?
C1 Fe1 2.034(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.468(8) . ?
C2 Fe1 2.023(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.409(8) . ?
C3 Fe1 2.030(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.355(7) . ?
C4 Fe1 2.042(4) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.054(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.430(5) . ?
C6 C10 1.432(5) . ?
C6 C11 1.490(5) . ?
C6 Fe1 2.026(3) . ?
C7 C8 1.419(6) . ?
C7 Fe1 2.039(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(6) . ?
C8 Fe1 2.048(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.411(5) . ?
C9 Fe1 2.050(4) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.034(3) . ?
C10 H10 1.0000 . ?
C11 N1 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.490(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.427(4) . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.442(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.378(5) . ?
C15 O2 1.392(4) . ?
C15 C20 1.406(5) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 O3 1.371(4) . ?
C21 O3 1.437(4) . ?
C21 C22 1.488(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.417(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O4 1.421(4) . ?
C23 C24 1.495(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O5 1.446(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(5) . ?
C25 C30 1.389(5) . ?
C25 O5 1.394(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(5) . ?
C29 H29 0.9500 . ?
C30 O6 1.371(4) . ?
C31 O6 1.437(4) . ?
C31 C32 1.496(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O1 1.427(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
F1 P1 1.607(4) . ?
F2 P1 1.550(4) . ?
F3 P1 1.526(3) . ?
F4 P1 1.533(4) . ?
F5 P1 1.484(5) . ?
F6 P1 1.614(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?

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
C5 C1 C2 110.8(4) . . ?
C5 C1 Fe1 71.8(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C5 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
Fe1 C1 H1 124.6 . . ?
C1 C2 C3 105.7(4) . . ?
C1 C2 Fe1 70.5(2) . . ?
C3 C2 Fe1 69.0(2) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
Fe1 C2 H2 127.1 . . ?
C4 C3 C2 104.5(4) . . ?
C4 C3 Fe1 70.2(2) . . ?
C2 C3 Fe1 68.5(2) . . ?
C4 C3 H3 127.7 . . ?
C2 C3 H3 127.7 . . ?
Fe1 C3 H3 127.7 . . ?
C5 C4 C3 109.6(5) . . ?
C5 C4 Fe1 71.2(3) . . ?
C3 C4 Fe1 69.3(2) . . ?
C5 C4 H4 125.2 . . ?
C3 C4 H4 125.2 . . ?
Fe1 C4 H4 125.2 . . ?
C1 C5 C4 109.3(5) . . ?
C1 C5 Fe1 70.1(3) . . ?
C4 C5 Fe1 70.2(3) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 107.7(3) . . ?
C7 C6 C11 127.4(3) . . ?
C10 C6 C11 124.7(3) . . ?
C7 C6 Fe1 69.90(19) . . ?
C10 C6 Fe1 69.64(19) . . ?
C11 C6 Fe1 122.6(2) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 Fe1 70.0(2) . . ?
C6 C7 Fe1 68.91(19) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 69.36(19) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 Fe1 69.2(2) . . ?
C8 C9 Fe1 69.6(2) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 70.4(2) . . ?
C6 C10 Fe1 69.06(19) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C11 N1 113.2(3) . . ?
C6 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C6 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 107.6(3) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C14 C13 110.3(3) . . ?
O2 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
O2 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 O2 120.4(3) . . ?
C16 C15 C20 120.6(3) . . ?
O2 C15 C20 118.9(3) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O3 C20 C19 124.9(3) . . ?
O3 C20 C15 116.5(3) . . ?
C19 C20 C15 118.6(3) . . ?
O3 C21 C22 109.2(3) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O4 C22 C21 110.2(3) . . ?
O4 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O4 C23 C24 108.7(3) . . ?
O4 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C23 110.4(3) . . ?
O5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O5 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C30 120.5(3) . . ?
C26 C25 O5 120.3(3) . . ?
C30 C25 O5 119.1(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
O6 C30 C25 116.9(3) . . ?
O6 C30 C29 124.2(3) . . ?
C25 C30 C29 118.8(3) . . ?
O6 C31 C32 109.0(3) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 109.8(3) . . ?
O1 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C2 Fe1 C6 149.7(2) . . ?
C2 Fe1 C3 42.5(2) . . ?
C6 Fe1 C3 164.1(2) . . ?
C2 Fe1 C1 39.8(2) . . ?
C6 Fe1 C1 116.09(16) . . ?
C3 Fe1 C1 67.94(17) . . ?
C2 Fe1 C10 117.46(19) . . ?
C6 Fe1 C10 41.29(14) . . ?
C3 Fe1 C10 154.4(2) . . ?
C1 Fe1 C10 107.15(16) . . ?
C2 Fe1 C7 168.6(2) . . ?
C6 Fe1 C7 41.19(13) . . ?
C3 Fe1 C7 128.0(2) . . ?
C1 Fe1 C7 150.0(2) . . ?
C10 Fe1 C7 69.13(15) . . ?
C2 Fe1 C4 68.06(19) . . ?
C6 Fe1 C4 125.35(19) . . ?
C3 Fe1 C4 40.5(2) . . ?
C1 Fe1 C4 65.18(19) . . ?
C10 Fe1 C4 161.96(19) . . ?
C7 Fe1 C4 108.72(17) . . ?
C2 Fe1 C8 131.0(2) . . ?
C6 Fe1 C8 68.75(14) . . ?
C3 Fe1 C8 110.73(15) . . ?
C1 Fe1 C8 167.7(2) . . ?
C10 Fe1 C8 68.46(15) . . ?
C7 Fe1 C8 40.63(16) . . ?
C4 Fe1 C8 122.35(18) . . ?
C2 Fe1 C9 109.85(18) . . ?
C6 Fe1 C9 68.69(15) . . ?
C3 Fe1 C9 122.01(19) . . ?
C1 Fe1 C9 128.9(2) . . ?
C10 Fe1 C9 40.42(14) . . ?
C7 Fe1 C9 68.53(16) . . ?
C4 Fe1 C9 156.91(19) . . ?
C8 Fe1 C9 40.58(16) . . ?
C2 Fe1 C5 66.5(2) . . ?
C6 Fe1 C5 105.82(17) . . ?
C3 Fe1 C5 67.17(19) . . ?
C1 Fe1 C5 38.2(2) . . ?
C10 Fe1 C5 125.39(17) . . ?
C7 Fe1 C5 118.30(19) . . ?
C4 Fe1 C5 38.6(2) . . ?
C8 Fe1 C5 153.6(2) . . ?
C9 Fe1 C5 163.48(19) . . ?
C12 N1 C11 110.8(3) . . ?
C12 N1 H1A 109.5 . . ?
C11 N1 H1A 109.5 . . ?
C12 N1 H1B 109.5 . . ?
C11 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C32 O1 C13 112.1(3) . . ?
C15 O2 C14 114.1(3) . . ?
C20 O3 C21 116.0(3) . . ?
C22 O4 C23 112.1(3) . . ?
C25 O5 C24 113.9(3) . . ?
C30 O6 C31 116.1(3) . . ?
F5 P1 F3 101.4(4) . . ?
F5 P1 F4 96.6(4) . . ?
F3 P1 F4 92.3(2) . . ?
F5 P1 F2 167.0(4) . . ?
F3 P1 F2 89.5(3) . . ?
F4 P1 F2 89.9(3) . . ?
F5 P1 F1 85.8(4) . . ?
F3 P1 F1 89.0(2) . . ?
F4 P1 F1 176.9(3) . . ?
F2 P1 F1 87.3(3) . . ?
F5 P1 F6 85.5(4) . . ?
F3 P1 F6 172.2(3) . . ?
F4 P1 F6 90.4(2) . . ?
F2 P1 F6 83.2(3) . . ?
F1 P1 F6 87.87(19) . . ?

_refine_diff_density_max         1.558
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1PF6-A_153K
_database_code_depnum_ccdc_archive 'CCDC 2033785'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C19 H22 Fe N, F6 P, C28 H40 O10'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.83
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 0.01920 0.00962 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 0.07537 0.05506 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 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   11.2892(2)
_cell_length_b                   11.3208(3)
_cell_length_c                   19.2519(4)
_cell_angle_alpha                83.330(2)
_cell_angle_beta                 81.460(2)
_cell_angle_gamma                76.478(2)
_cell_volume                     2357.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20371
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      76.3930
_cell_measurement_theta_min      3.9980
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4114
_exptl_crystal_description       block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_F_000             1054.0329
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32523
_diffrn_reflns_theta_full        76.4212
_diffrn_reflns_theta_max         76.42
_diffrn_reflns_theta_min         4.03
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9564
_diffrn_measured_fraction_theta_max 0.9564
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -72.00   0.50    0.05    --  -46.57-139.00-106.00   84
  2  ω   -108.00 -83.00   0.50    0.05    --  -46.57-125.00 -60.00   50
  3  ω   -120.00 -89.00   0.50    0.11    -- -102.00 -45.00 -30.00   62
  4  ω   -129.00-103.00   0.50    0.11    -- -102.00 -30.00 -30.00   52
  5  ω   -127.00-100.00   0.50    0.11    -- -102.00 -30.00 -60.00   54
  6  ω   -153.00-125.00   0.50    0.11    -- -102.00 -45.00 -30.00   56
  7  ω   -174.00 -90.00   0.50    0.11    -- -102.00 -45.00-120.00  168
  8  ω   -144.00-119.00   0.50    0.11    -- -102.00-139.00-106.00   50
  9  ω   -175.00-131.00   0.50    0.11    -- -102.00 -30.00 -60.00   88
 10  ω    -67.00 -39.00   0.50    0.11    -- -102.00  61.00   0.00   56
 11  ω    -85.00 -60.00   0.50    0.05    --  -46.57 139.00 -46.00   50
 12  ω   -112.00 -80.00   0.50    0.11    -- -102.00 125.00-120.00   64
 13  ω    -66.00 -41.00   0.50    0.11    -- -102.00 125.00-120.00   50
 14  ω    -69.00 -34.00   0.50    0.11    -- -102.00  61.00-180.00   70
 15  ω    -24.00  29.00   0.50    0.05    --  -46.57  19.00 -30.00  106
 16  ω     69.00 119.00   0.50    0.05    --   46.57 139.00 -46.00  100
 17  ω     97.00 122.00   0.50    0.11    --  104.61 139.00 -46.00   50
 18  ω     93.00 173.00   0.50    0.11    --  104.61  45.00  60.00  160
 19  ω     83.00 108.00   0.50    0.11    --  104.61 -77.00  60.00   50
 20  ω     74.00 105.00   0.50    0.11    --  104.61 -94.00  90.00   62
 21  ω     42.00  71.00   0.50    0.11    --  104.61 -61.00  60.00   58
 22  ω     41.00  71.00   0.50    0.11    --  104.61 -77.00  60.00   60
 23  ω     32.00 110.00   0.50    0.11    --  104.61-130.00  67.00  156
 24  ω     53.00  93.00   0.50    0.11    --  104.61-125.00 -30.00   80
 25  ω     56.00 107.00   0.50    0.11    --  104.61 -77.00-120.00  102
 26  ω     56.00  95.00   0.50    0.05    --   46.57-139.00-106.00   78
 27  ω     34.00 117.00   0.50    0.11    --  104.61-139.00-106.00  166
 28  ω     28.00  96.00   0.50    0.05    --   46.57-130.00  67.00  136
 29  ω     33.00  73.00   0.50    0.11    --  104.61 -61.00  90.00   80
 30  ω     32.00  71.00   0.50    0.11    --  104.61 -61.00 150.00   78
 31  ω     45.00 111.00   0.50    0.11    --  104.61-125.00  90.00  132
 32  ω     34.00  80.00   0.50    0.11    --  104.61 -77.00-150.00   92
 33  ω    -27.00   8.00   0.50    0.05    --   46.57 -19.00 -90.00   70
 34  ω    -23.00  28.00   0.50    0.05    --   46.57 -19.00 120.00  102
 35  ω    -79.00 -54.00   0.50    0.05    --  -46.57 130.00 139.00   50
 36  ω   -111.00 -70.00   0.50    0.11    -- -102.00 130.00 139.00   82
 37  ω   -122.00 -45.00   0.50    0.11    -- -102.00 139.00 -46.00  154
 38  ω   -107.00 -45.00   0.50    0.11    -- -102.00 125.00 -90.00  124
 39  ω   -123.00 -92.00   0.50    0.11    -- -102.00 -45.00 150.00   62
 40  ω   -118.00 -46.00   0.50    0.05    --  -46.57 -77.00  90.00  144
 41  ω   -104.00 -76.00   0.50    0.05    --  -46.57-130.00  67.00   56
 42  ω   -132.00 -99.00   0.50    0.11    -- -102.00-130.00  67.00   66
 43  ω   -175.00 -89.00   0.50    0.11    -- -102.00 -15.00 120.00  172
 44  ω     81.00 106.00   0.50    0.11    --  104.61 130.00 139.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605047000
_diffrn_orient_matrix_UB_12      -0.1101816000
_diffrn_orient_matrix_UB_13      0.0187490000
_diffrn_orient_matrix_UB_21      0.0085864000
_diffrn_orient_matrix_UB_22      -0.0170529000
_diffrn_orient_matrix_UB_23      -0.0789638000
_diffrn_orient_matrix_UB_31      0.1275960000
_diffrn_orient_matrix_UB_32      -0.0854408000
_diffrn_orient_matrix_UB_33      0.0028899000
_diffrn_oxdiff_digest_frames     
;
01af902563cf4016f4e9233bcb41a1253e00083d064
;
_diffrn_oxdiff_digest_hkl        
;
01ee72defb7a2bc5505ae0eba4758ba83719bc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8895
_reflns_number_total             9485
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         0.2891
_refine_diff_density_min         -0.4457
_refine_diff_density_rms         0.0521
_refine_ls_d_res_high            0.7931
_refine_ls_d_res_low             10.9674
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.8828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    103
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      0.8828
_refine_ls_shift/su_max          0.0113
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+0.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0988
_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 Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C36(H36a,H36b), C37(H37a,H37b), C35(H35a,H35b), C8(H8a,H8b),
 C44(H44a,H44b), C7(H7a,H7b), C34(H34a,H34b), C22(H22a,H22b), C45(H45a,H45b),
 C23(H23a,H23b), C20(H20a,H20b), C21(H21a,H21b), C33(H33a,H33b), C31(H31a,H31b),
  C32(H32a,H32b), C46(H46a,H46b), C47(H47a,H47b), C30(H30a,H30b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C6(H6), C10(H10), C5(H5), C39(H39), C18(H18), C17(H17), C41(H41),
 C40(H40), C14(H14), C28(H28), C13(H13), C16(H16), C3(H3), C11(H11), C2(H2),
 C12(H12), C15(H15), C25(H25), C27(H27), C26(H26)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_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
Fe1 Fe 0.82614(2) 0.18267(2) 0.081170(12) 0.02470(8) Uani 1.000000 .
P1 P 0.08405(4) 0.79541(4) 0.21680(2) 0.02668(10) Uani 1.000000 .
F5 F 0.21831(9) 0.72056(10) 0.22963(6) 0.0420(3) Uani 1.000000 .
F1 F 0.07293(10) 0.69729(11) 0.16596(6) 0.0471(3) Uani 1.000000 .
O7 O 0.27850(10) 0.31512(10) 0.55879(6) 0.0278(2) Uani 1.000000 .
O8 O 0.51061(10) 0.13834(10) 0.44158(6) 0.0263(2) Uani 1.000000 .
F4 F 0.02563(11) 0.71929(12) 0.28274(6) 0.0490(3) Uani 1.000000 .
O9 O 0.59118(11) 0.00373(10) 0.33645(6) 0.0284(2) Uani 1.000000 .
F3 F -0.05079(10) 0.86954(11) 0.20413(7) 0.0488(3) Uani 1.000000 .
O2 O 0.35307(10) 0.40197(10) 0.09682(6) 0.0300(2) Uani 1.000000 .
O3 O 0.48475(11) 0.53534(11) 0.16656(6) 0.0316(3) Uani 1.000000 .
O10 O 0.47085(11) -0.02579(10) 0.21998(6) 0.0295(2) Uani 1.000000 .
F6 F 0.09406(11) 0.89314(11) 0.26758(7) 0.0519(3) Uani 1.000000 .
O1 O 0.32782(12) 0.15461(11) 0.12948(6) 0.0346(3) Uani 1.000000 .
O6 O 0.17002(11) 0.53741(10) 0.48294(6) 0.0335(3) Uani 1.000000 .
F2 F 0.14232(12) 0.87092(13) 0.15079(6) 0.0552(3) Uani 1.000000 .
O5 O 0.36312(12) 0.66426(11) 0.39927(7) 0.0381(3) Uani 1.000000 .
O4 O 0.53327(12) 0.52218(12) 0.29412(6) 0.0361(3) Uani 1.000000 .
N1 N 0.47167(11) 0.23272(11) 0.22101(6) 0.0224(3) Uani 1.000000 .
H1a H 0.43181(11) 0.27088(11) 0.18470(6) 0.0269(3) Uiso 1.000000 R
H1b H 0.46739(11) 0.15382(11) 0.22453(6) 0.0269(3) Uiso 1.000000 R
C9 C 0.65872(14) 0.18422(14) 0.13843(8) 0.0256(3) Uani 1.000000 .
C38 C 0.63254(14) 0.08165(13) 0.43659(8) 0.0240(3) Uani 1.000000 .
C43 C 0.67661(14) 0.01025(13) 0.37923(8) 0.0247(3) Uani 1.000000 .
C36 C 0.32672(14) 0.25205(14) 0.49760(8) 0.0241(3) Uani 1.000000 .
H36a H 0.28686(14) 0.18525(14) 0.49645(8) 0.0289(4) Uiso 1.000000 R
H36b H 0.31403(14) 0.30675(14) 0.45538(8) 0.0289(4) Uiso 1.000000 R
C37 C 0.46199(14) 0.20445(14) 0.50203(8) 0.0249(3) Uani 1.000000 .
H37a H 0.47459(14) 0.15144(14) 0.54488(8) 0.0299(4) Uiso 1.000000 R
H37b H 0.50210(14) 0.27144(14) 0.50207(8) 0.0299(4) Uiso 1.000000 R
C1 C 0.27440(14) 0.28149(14) 0.29841(8) 0.0259(3) Uani 1.000000 .
C42 C 0.79900(15) -0.04933(14) 0.36942(9) 0.0302(3) Uani 1.000000 .
H42 H 0.82864(15) -0.09537(14) 0.33100(9) 0.0362(4) Uiso 1.000000 R
C6 C 0.18412(15) 0.38287(15) 0.28165(9) 0.0304(3) Uani 1.000000 .
H6 H 0.20530(15) 0.45703(15) 0.26623(9) 0.0365(4) Uiso 1.000000 R
C35 C 0.14936(14) 0.36606(15) 0.56306(9) 0.0288(3) Uani 1.000000 .
H35a H 0.11551(14) 0.33519(15) 0.52722(9) 0.0346(4) Uiso 1.000000 R
H35b H 0.10947(14) 0.34111(15) 0.60876(9) 0.0346(4) Uiso 1.000000 R
C8 C 0.60405(14) 0.24056(14) 0.20510(8) 0.0251(3) Uani 1.000000 .
H8a H 0.61009(14) 0.32526(14) 0.20059(8) 0.0301(4) Uiso 1.000000 R
H8b H 0.64861(14) 0.19840(14) 0.24341(8) 0.0301(4) Uiso 1.000000 R
C10 C 0.64460(14) 0.23973(16) 0.06858(8) 0.0291(3) Uani 1.000000 .
H10 H 0.60359(14) 0.31928(16) 0.05689(8) 0.0349(4) Uiso 1.000000 R
C29 C 0.61843(14) 0.56004(14) 0.24376(9) 0.0269(3) Uani 1.000000 .
C5 C 0.06168(16) 0.37409(16) 0.28782(9) 0.0335(4) Uani 1.000000 .
H5 H 0.00228(16) 0.44272(16) 0.27610(9) 0.0402(4) Uiso 1.000000 R
C39 C 0.71107(15) 0.08889(15) 0.48383(9) 0.0290(3) Uani 1.000000 .
H39 H 0.68200(15) 0.13511(15) 0.52221(9) 0.0348(4) Uiso 1.000000 R
C18 C 0.97696(15) 0.16562(17) 0.13209(9) 0.0344(4) Uani 1.000000 .
H18 H 0.99107(15) 0.12200(17) 0.17519(9) 0.0413(4) Uiso 1.000000 R
C24 C 0.58938(15) 0.57126(15) 0.17468(9) 0.0293(3) Uani 1.000000 .
C44 C 0.61437(16) -0.10715(14) 0.30210(8) 0.0291(3) Uani 1.000000 .
H44a H 0.67816(16) -0.10614(14) 0.26241(8) 0.0350(4) Uiso 1.000000 R
H44b H 0.64158(16) -0.17681(14) 0.33478(8) 0.0350(4) Uiso 1.000000 R
C17 C 1.01116(15) 0.11872(19) 0.06509(10) 0.0364(4) Uani 1.000000 .
H17 H 1.05096(15) 0.03908(19) 0.05656(10) 0.0437(5) Uiso 1.000000 R
C4 C 0.02678(15) 0.26530(16) 0.31105(8) 0.0300(3) Uani 1.000000 .
C7 C 0.40741(15) 0.28787(15) 0.28760(8) 0.0278(3) Uani 1.000000 .
H7a H 0.44698(15) 0.24449(15) 0.32745(8) 0.0333(4) Uiso 1.000000 R
H7b H 0.41372(15) 0.37230(15) 0.28499(8) 0.0333(4) Uiso 1.000000 R
C34 C 0.12390(15) 0.50233(15) 0.55284(9) 0.0305(3) Uani 1.000000 .
H34a H 0.16327(15) 0.53358(15) 0.58601(9) 0.0366(4) Uiso 1.000000 R
H34b H 0.03618(15) 0.53567(15) 0.56116(9) 0.0366(4) Uiso 1.000000 R
C41 C 0.87763(15) -0.04069(16) 0.41662(10) 0.0341(4) Uani 1.000000 .
H41 H 0.95990(15) -0.08049(16) 0.40961(10) 0.0410(4) Uiso 1.000000 R
C40 C 0.83394(15) 0.02697(16) 0.47406(10) 0.0342(4) Uani 1.000000 .
H40 H 0.88639(15) 0.03125(16) 0.50619(10) 0.0411(4) Uiso 1.000000 R
C14 C 0.91768(17) 0.29012(18) 0.12227(10) 0.0374(4) Uani 1.000000 .
H14 H 0.88549(17) 0.34241(18) 0.15761(10) 0.0449(5) Uiso 1.000000 R
C28 C 0.72527(16) 0.58831(16) 0.25652(10) 0.0345(4) Uani 1.000000 .
H28 H 0.74560(16) 0.57855(16) 0.30223(10) 0.0414(4) Uiso 1.000000 R
C13 C 0.72641(15) 0.06215(15) 0.13222(10) 0.0335(4) Uani 1.000000 .
H13 H 0.74886(15) 0.00485(15) 0.16933(10) 0.0402(4) Uiso 1.000000 R
C22 C 0.32094(18) 0.53034(16) 0.10353(10) 0.0371(4) Uani 1.000000 .
H22a H 0.27627(18) 0.57179(16) 0.06512(10) 0.0445(5) Uiso 1.000000 R
H22b H 0.26844(18) 0.54703(16) 0.14755(10) 0.0445(5) Uiso 1.000000 R
C45 C 0.49783(17) -0.11615(14) 0.27728(9) 0.0327(4) Uani 1.000000 .
H45a H 0.43113(17) -0.10361(14) 0.31560(9) 0.0392(4) Uiso 1.000000 R
H45b H 0.50632(17) -0.19672(14) 0.26199(9) 0.0392(4) Uiso 1.000000 R
C23 C 0.43516(19) 0.57588(16) 0.10200(9) 0.0366(4) Uani 1.000000 .
H23a H 0.41656(19) 0.66427(16) 0.09580(9) 0.0439(5) Uiso 1.000000 R
H23b H 0.49454(19) 0.54522(16) 0.06281(9) 0.0439(5) Uiso 1.000000 R
C16 C 0.97367(16) 0.2154(2) 0.01313(10) 0.0393(4) Uani 1.000000 .
H16 H 0.98485(16) 0.2104(2) -0.03537(10) 0.0471(5) Uiso 1.000000 R
C3 C 0.11773(17) 0.16497(16) 0.32933(11) 0.0383(4) Uani 1.000000 .
H3 H 0.09639(17) 0.09122(16) 0.34569(11) 0.0460(5) Uiso 1.000000 R
C20 C 0.29371(17) 0.22789(17) 0.06771(9) 0.0350(4) Uani 1.000000 .
H20a H 0.36360(17) 0.22057(17) 0.03123(9) 0.0420(5) Uiso 1.000000 R
H20b H 0.22888(17) 0.20084(17) 0.05043(9) 0.0420(5) Uiso 1.000000 R
C21 C 0.25004(15) 0.35756(17) 0.08464(9) 0.0346(4) Uani 1.000000 .
H21a H 0.18966(15) 0.36304(17) 0.12629(9) 0.0415(4) Uiso 1.000000 R
H21b H 0.21182(15) 0.40635(17) 0.04572(9) 0.0415(4) Uiso 1.000000 R
C11 C 0.70415(16) 0.15211(19) 0.02023(10) 0.0372(4) Uani 1.000000 .
H11 H 0.70958(16) 0.16433(19) -0.02865(10) 0.0447(5) Uiso 1.000000 R
C33 C 0.16599(17) 0.66443(16) 0.47166(11) 0.0407(4) Uani 1.000000 .
H33a H 0.08136(17) 0.70967(16) 0.47401(11) 0.0489(5) Uiso 1.000000 R
H33b H 0.20372(17) 0.68952(16) 0.50793(11) 0.0489(5) Uiso 1.000000 R
C2 C 0.23949(16) 0.17292(16) 0.32361(10) 0.0365(4) Uani 1.000000 .
H2 H 0.29845(16) 0.10492(16) 0.33676(10) 0.0438(5) Uiso 1.000000 R
C31 C 0.41933(18) 0.53844(16) 0.40675(9) 0.0363(4) Uani 1.000000 .
H31a H 0.42355(18) 0.51130(16) 0.45617(9) 0.0435(5) Uiso 1.000000 R
H31b H 0.37166(18) 0.49133(16) 0.38800(9) 0.0435(5) Uiso 1.000000 R
C12 C 0.75358(17) 0.04323(17) 0.05958(11) 0.0404(4) Uani 1.000000 .
H12 H 0.79683(17) -0.02897(17) 0.04093(11) 0.0485(5) Uiso 1.000000 R
C15 C 0.91627(18) 0.32067(19) 0.04883(11) 0.0419(4) Uani 1.000000 .
H15 H 0.88322(18) 0.39698(19) 0.02763(11) 0.0503(5) Uiso 1.000000 R
C19 C -0.10509(16) 0.25478(18) 0.31664(10) 0.0381(4) Uani 1.000000 .
H19a H -0.1369(5) 0.2426(14) 0.36538(10) 0.0572(6) Uiso 1.000000 GR
H19b H -0.1529(3) 0.3283(6) 0.2958(7) 0.0572(6) Uiso 1.000000 GR
H19c H -0.1094(2) 0.1868(9) 0.2923(7) 0.0572(6) Uiso 1.000000 GR
C32 C 0.23371(19) 0.69075(18) 0.40043(11) 0.0430(4) Uani 1.000000 .
H32a H 0.20594(19) 0.77623(18) 0.38512(11) 0.0516(5) Uiso 1.000000 R
H32b H 0.21326(19) 0.64313(18) 0.36701(11) 0.0516(5) Uiso 1.000000 R
C46 C 0.3731(2) -0.04647(18) 0.18623(11) 0.0431(5) Uani 1.000000 .
H46a H 0.3874(2) -0.13207(18) 0.17847(11) 0.0518(5) Uiso 1.000000 R
H46b H 0.2956(2) -0.02463(18) 0.21616(11) 0.0518(5) Uiso 1.000000 R
C47 C 0.3678(2) 0.02961(18) 0.11702(10) 0.0444(5) Uani 1.000000 .
H47a H 0.3114(2) 0.00670(18) 0.09038(10) 0.0533(6) Uiso 1.000000 R
H47b H 0.4484(2) 0.01565(18) 0.08966(10) 0.0533(6) Uiso 1.000000 R
C30 C 0.54635(18) 0.52040(18) 0.36703(9) 0.0383(4) Uani 1.000000 .
H30a H 0.59657(18) 0.44302(18) 0.38305(9) 0.0460(5) Uiso 1.000000 R
H30b H 0.58509(18) 0.58520(18) 0.37430(9) 0.0460(5) Uiso 1.000000 R
C25 C 0.6668(2) 0.6150(2) 0.12051(11) 0.0480(5) Uani 1.000000 .
H25 H 0.6477(2) 0.6242(2) 0.07455(11) 0.0577(6) Uiso 1.000000 R
C27 C 0.80280(19) 0.63142(19) 0.20117(13) 0.0484(5) Uani 1.000000 .
H27 H 0.87461(19) 0.65063(19) 0.20996(13) 0.0581(6) Uiso 1.000000 R
C26 C 0.7733(2) 0.6454(2) 0.13424(14) 0.0590(6) Uani 1.000000 .
H26 H 0.8245(2) 0.6753(2) 0.09745(14) 0.0708(7) 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
Fe1 C9 2.0391(15) . ?
Fe1 C10 2.0416(16) . ?
Fe1 C18 2.0483(17) . ?
Fe1 C17 2.0337(17) . ?
Fe1 C14 2.0562(18) . ?
Fe1 C13 2.0429(17) . ?
Fe1 C16 2.0385(17) . ?
Fe1 C11 2.0469(18) . ?
Fe1 C12 2.0479(18) . ?
Fe1 C15 2.0476(18) . ?
P1 F5 1.5932(10) . ?
P1 F1 1.6006(11) . ?
P1 F4 1.5976(11) . ?
P1 F3 1.5957(11) . ?
P1 F6 1.5921(12) . ?
P1 F2 1.5940(12) . ?
O7 C36 1.4203(18) . ?
O7 C35 1.4308(18) . ?
O8 C38 1.3702(18) . ?
O8 C37 1.4270(18) . ?
O9 C43 1.3774(19) . ?
O9 C44 1.4384(18) . ?
O2 C22 1.430(2) . ?
O2 C21 1.429(2) . ?
O3 C24 1.371(2) . ?
O3 C23 1.4222(19) . ?
O10 C45 1.4311(19) . ?
O10 C46 1.437(2) . ?
O1 C20 1.417(2) . ?
O1 C47 1.418(2) . ?
O6 C34 1.416(2) . ?
O6 C33 1.420(2) . ?
O5 C31 1.417(2) . ?
O5 C32 1.418(2) . ?
O4 C29 1.3664(19) . ?
O4 C30 1.431(2) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
N1 C8 1.5017(19) . ?
N1 C7 1.5026(18) . ?
C9 C8 1.485(2) . ?
C9 C10 1.431(2) . ?
C9 C13 1.423(2) . ?
C38 C43 1.406(2) . ?
C38 C39 1.382(2) . ?
C43 C42 1.384(2) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 C37 1.508(2) . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C1 C6 1.387(2) . ?
C1 C7 1.503(2) . ?
C1 C2 1.390(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.395(2) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C34 1.497(2) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.421(2) . ?
C29 C24 1.401(2) . ?
C29 C28 1.380(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.418(3) . ?
C18 C14 1.416(3) . ?
C24 C25 1.381(3) . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C44 C45 1.493(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.426(3) . ?
C4 C3 1.392(3) . ?
C4 C19 1.508(2) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C41 H41 0.9300 . ?
C41 C40 1.382(3) . ?
C40 H40 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.417(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.393(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.417(3) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.492(3) . ?
C45 H45a 0.9700 . ?
C45 H45b 0.9700 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.417(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(3) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C21 1.493(3) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.411(3) . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C32 1.501(3) . ?
C2 H2 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 C30 1.502(3) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C46 C47 1.501(3) . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.361(4) . ?
C26 H26 0.9300 . ?

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
C10 Fe1 C9 41.07(6) . . ?
C18 Fe1 C9 119.67(7) . . ?
C18 Fe1 C10 154.76(7) . . ?
C17 Fe1 C9 151.31(7) . . ?
C17 Fe1 C10 164.19(7) . . ?
C17 Fe1 C18 40.64(7) . . ?
C14 Fe1 C9 110.80(7) . . ?
C14 Fe1 C10 121.66(7) . . ?
C14 Fe1 C18 40.36(7) . . ?
C14 Fe1 C17 68.39(8) . . ?
C13 Fe1 C9 40.81(6) . . ?
C13 Fe1 C10 68.55(7) . . ?
C13 Fe1 C18 107.75(7) . . ?
C13 Fe1 C17 115.99(7) . . ?
C13 Fe1 C14 129.36(8) . . ?
C16 Fe1 C9 167.45(7) . . ?
C16 Fe1 C10 127.83(7) . . ?
C16 Fe1 C18 68.42(7) . . ?
C16 Fe1 C17 40.99(8) . . ?
C16 Fe1 C14 68.40(8) . . ?
C16 Fe1 C13 149.43(8) . . ?
C11 Fe1 C9 68.82(7) . . ?
C11 Fe1 C10 40.68(7) . . ?
C11 Fe1 C18 163.21(8) . . ?
C11 Fe1 C17 125.01(7) . . ?
C11 Fe1 C14 154.13(8) . . ?
C11 Fe1 C13 68.37(8) . . ?
C11 Fe1 C16 106.13(7) . . ?
C12 Fe1 C9 68.41(7) . . ?
C12 Fe1 C10 68.07(7) . . ?
C12 Fe1 C18 126.30(8) . . ?
C12 Fe1 C17 104.91(8) . . ?
C12 Fe1 C14 165.34(8) . . ?
C12 Fe1 C13 40.52(8) . . ?
C12 Fe1 C16 115.73(8) . . ?
C12 Fe1 C11 40.32(8) . . ?
C15 Fe1 C9 130.80(8) . . ?
C15 Fe1 C10 110.42(8) . . ?
C15 Fe1 C18 67.88(7) . . ?
C15 Fe1 C17 68.38(8) . . ?
C15 Fe1 C14 40.41(8) . . ?
C15 Fe1 C13 168.24(8) . . ?
C15 Fe1 C16 40.59(9) . . ?
C15 Fe1 C11 119.04(8) . . ?
C15 Fe1 C12 150.90(8) . . ?
F1 P1 F5 90.45(6) . . ?
F4 P1 F5 90.42(6) . . ?
F4 P1 F1 89.99(7) . . ?
F3 P1 F5 179.59(7) . . ?
F3 P1 F1 89.32(6) . . ?
F3 P1 F4 89.25(7) . . ?
F6 P1 F5 89.90(6) . . ?
F6 P1 F1 179.57(6) . . ?
F6 P1 F4 89.76(7) . . ?
F6 P1 F3 90.33(7) . . ?
F2 P1 F5 89.57(7) . . ?
F2 P1 F1 89.76(7) . . ?
F2 P1 F4 179.75(8) . . ?
F2 P1 F3 90.76(7) . . ?
F2 P1 F6 90.49(8) . . ?
C35 O7 C36 113.47(12) . . ?
C37 O8 C38 116.55(12) . . ?
C44 O9 C43 115.46(12) . . ?
C21 O2 C22 111.49(13) . . ?
C23 O3 C24 116.73(13) . . ?
C46 O10 C45 110.77(13) . . ?
C47 O1 C20 111.64(13) . . ?
C33 O6 C34 112.46(14) . . ?
C32 O5 C31 114.94(14) . . ?
C30 O4 C29 119.61(13) . . ?
H1b N1 H1a 107.7 . . ?
C8 N1 H1a 108.80(8) . . ?
C8 N1 H1b 108.80(8) . . ?
C7 N1 H1a 108.80(8) . . ?
C7 N1 H1b 108.80(8) . . ?
C7 N1 C8 113.78(12) . . ?
C8 C9 Fe1 129.62(11) . . ?
C10 C9 Fe1 69.56(9) . . ?
C10 C9 C8 126.15(14) . . ?
C13 C9 Fe1 69.74(9) . . ?
C13 C9 C8 126.31(15) . . ?
C13 C9 C10 107.37(14) . . ?
C43 C38 O8 115.64(14) . . ?
C39 C38 O8 124.69(14) . . ?
C39 C38 C43 119.66(14) . . ?
C38 C43 O9 115.94(13) . . ?
C42 C43 O9 124.31(14) . . ?
C42 C43 C38 119.74(15) . . ?
H36a C36 O7 110.49(8) . . ?
H36b C36 O7 110.49(8) . . ?
H36b C36 H36a 108.7 . . ?
C37 C36 O7 106.23(12) . . ?
C37 C36 H36a 110.49(8) . . ?
C37 C36 H36b 110.49(8) . . ?
C36 C37 O8 106.59(12) . . ?
H37a C37 O8 110.41(8) . . ?
H37a C37 C36 110.41(8) . . ?
H37b C37 O8 110.41(8) . . ?
H37b C37 C36 110.41(8) . . ?
H37b C37 H37a 108.6 . . ?
C7 C1 C6 120.74(15) . . ?
C2 C1 C6 118.57(15) . . ?
C2 C1 C7 120.67(15) . . ?
H42 C42 C43 119.85(10) . . ?
C41 C42 C43 120.30(15) . . ?
C41 C42 H42 119.85(10) . . ?
H6 C6 C1 119.85(10) . . ?
C5 C6 C1 120.30(15) . . ?
C5 C6 H6 119.85(10) . . ?
H35a C35 O7 109.43(8) . . ?
H35b C35 O7 109.43(8) . . ?
H35b C35 H35a 108.0 . . ?
C34 C35 O7 111.03(13) . . ?
C34 C35 H35a 109.43(9) . . ?
C34 C35 H35b 109.43(9) . . ?
C9 C8 N1 109.52(12) . . ?
H8a C8 N1 109.77(8) . . ?
H8a C8 C9 109.77(9) . . ?
H8b C8 N1 109.77(8) . . ?
H8b C8 C9 109.77(8) . . ?
H8b C8 H8a 108.2 . . ?
C9 C10 Fe1 69.37(9) . . ?
H10 C10 Fe1 126.39(5) . . ?
H10 C10 C9 125.95(9) . . ?
C11 C10 Fe1 69.86(10) . . ?
C11 C10 C9 108.10(15) . . ?
C11 C10 H10 125.95(11) . . ?
C24 C29 O4 114.73(14) . . ?
C28 C29 O4 125.28(16) . . ?
C28 C29 C24 119.98(16) . . ?
H5 C5 C6 119.31(10) . . ?
C4 C5 C6 121.38(15) . . ?
C4 C5 H5 119.31(10) . . ?
H39 C39 C38 119.93(9) . . ?
C40 C39 C38 120.14(15) . . ?
C40 C39 H39 119.93(10) . . ?
H18 C18 Fe1 126.54(5) . . ?
C17 C18 Fe1 69.12(10) . . ?
C17 C18 H18 125.79(11) . . ?
C14 C18 Fe1 70.12(10) . . ?
C14 C18 H18 125.79(11) . . ?
C14 C18 C17 108.43(16) . . ?
C29 C24 O3 115.98(14) . . ?
C25 C24 O3 125.04(17) . . ?
C25 C24 C29 118.98(17) . . ?
H44a C44 O9 110.08(8) . . ?
H44b C44 O9 110.08(8) . . ?
H44b C44 H44a 108.4 . . ?
C45 C44 O9 108.10(13) . . ?
C45 C44 H44a 110.08(9) . . ?
C45 C44 H44b 110.08(9) . . ?
C18 C17 Fe1 70.23(10) . . ?
H17 C17 Fe1 125.57(6) . . ?
H17 C17 C18 126.09(11) . . ?
C16 C17 Fe1 69.69(10) . . ?
C16 C17 C18 107.81(17) . . ?
C16 C17 H17 126.09(11) . . ?
C3 C4 C5 117.79(16) . . ?
C19 C4 C5 121.59(16) . . ?
C19 C4 C3 120.62(16) . . ?
C1 C7 N1 110.75(12) . . ?
H7a C7 N1 109.49(8) . . ?
H7a C7 C1 109.49(9) . . ?
H7b C7 N1 109.49(8) . . ?
H7b C7 C1 109.49(9) . . ?
H7b C7 H7a 108.1 . . ?
C35 C34 O6 108.74(13) . . ?
H34a C34 O6 109.94(9) . . ?
H34a C34 C35 109.94(9) . . ?
H34b C34 O6 109.94(8) . . ?
H34b C34 C35 109.94(9) . . ?
H34b C34 H34a 108.3 . . ?
H41 C41 C42 119.94(10) . . ?
C40 C41 C42 120.12(15) . . ?
C40 C41 H41 119.94(10) . . ?
C41 C40 C39 120.01(16) . . ?
H40 C40 C39 119.99(10) . . ?
H40 C40 C41 119.99(10) . . ?
C18 C14 Fe1 69.52(10) . . ?
H14 C14 Fe1 126.40(5) . . ?
H14 C14 C18 126.18(11) . . ?
C15 C14 Fe1 69.47(10) . . ?
C15 C14 C18 107.63(17) . . ?
C15 C14 H14 126.18(12) . . ?
H28 C28 C29 119.88(11) . . ?
C27 C28 C29 120.25(18) . . ?
C27 C28 H28 119.88(12) . . ?
C9 C13 Fe1 69.45(9) . . ?
H13 C13 Fe1 126.20(5) . . ?
H13 C13 C9 125.99(10) . . ?
C12 C13 Fe1 69.93(10) . . ?
C12 C13 C9 108.02(16) . . ?
C12 C13 H13 125.99(11) . . ?
H22a C22 O2 109.84(8) . . ?
H22b C22 O2 109.84(10) . . ?
H22b C22 H22a 108.3 . . ?
C23 C22 O2 109.20(14) . . ?
C23 C22 H22a 109.84(9) . . ?
C23 C22 H22b 109.84(10) . . ?
C44 C45 O10 109.39(13) . . ?
H45a C45 O10 109.80(9) . . ?
H45a C45 C44 109.80(9) . . ?
H45b C45 O10 109.80(8) . . ?
H45b C45 C44 109.80(9) . . ?
H45b C45 H45a 108.2 . . ?
C22 C23 O3 108.96(15) . . ?
H23a C23 O3 109.89(9) . . ?
H23a C23 C22 109.89(9) . . ?
H23b C23 O3 109.89(9) . . ?
H23b C23 C22 109.89(10) . . ?
H23b C23 H23a 108.3 . . ?
C17 C16 Fe1 69.32(10) . . ?
H16 C16 Fe1 125.97(5) . . ?
H16 C16 C17 126.23(11) . . ?
C15 C16 Fe1 70.05(10) . . ?
C15 C16 C17 107.54(16) . . ?
C15 C16 H16 126.23(11) . . ?
H3 C3 C4 119.38(10) . . ?
C2 C3 C4 121.24(16) . . ?
C2 C3 H3 119.38(10) . . ?
H20a C20 O1 109.88(9) . . ?
H20b C20 O1 109.88(9) . . ?
H20b C20 H20a 108.3 . . ?
C21 C20 O1 109.01(14) . . ?
C21 C20 H20a 109.88(10) . . ?
C21 C20 H20b 109.88(9) . . ?
C20 C21 O2 108.59(14) . . ?
H21a C21 O2 109.97(9) . . ?
H21a C21 C20 109.97(10) . . ?
H21b C21 O2 109.97(9) . . ?
H21b C21 C20 109.97(9) . . ?
H21b C21 H21a 108.4 . . ?
C10 C11 Fe1 69.46(10) . . ?
H11 C11 Fe1 126.15(5) . . ?
H11 C11 C10 126.09(11) . . ?
C12 C11 Fe1 69.87(11) . . ?
C12 C11 C10 107.82(16) . . ?
C12 C11 H11 126.09(10) . . ?
H33a C33 O6 109.89(9) . . ?
H33b C33 O6 109.89(10) . . ?
H33b C33 H33a 108.3 . . ?
C32 C33 O6 108.98(16) . . ?
C32 C33 H33a 109.89(10) . . ?
C32 C33 H33b 109.89(11) . . ?
C3 C2 C1 120.67(16) . . ?
H2 C2 C1 119.66(10) . . ?
H2 C2 C3 119.66(10) . . ?
H31a C31 O5 110.06(9) . . ?
H31b C31 O5 110.06(9) . . ?
H31b C31 H31a 108.4 . . ?
C30 C31 O5 108.19(15) . . ?
C30 C31 H31a 110.06(10) . . ?
C30 C31 H31b 110.06(10) . . ?
C13 C12 Fe1 69.55(10) . . ?
C11 C12 Fe1 69.80(10) . . ?
C11 C12 C13 108.69(15) . . ?
H12 C12 Fe1 126.57(5) . . ?
H12 C12 C13 125.65(11) . . ?
H12 C12 C11 125.65(10) . . ?
C14 C15 Fe1 70.12(10) . . ?
C16 C15 Fe1 69.36(10) . . ?
C16 C15 C14 108.58(17) . . ?
H15 C15 Fe1 126.38(6) . . ?
H15 C15 C14 125.71(12) . . ?
H15 C15 C16 125.71(11) . . ?
H19a C19 C4 109.5 . . ?
H19b C19 C4 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C4 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C33 C32 O5 113.63(15) . . ?
H32a C32 O5 108.84(9) . . ?
H32a C32 C33 108.84(11) . . ?
H32b C32 O5 108.84(10) . . ?
H32b C32 C33 108.84(11) . . ?
H32b C32 H32a 107.7 . . ?
H46a C46 O10 109.86(10) . . ?
H46b C46 O10 109.86(11) . . ?
H46b C46 H46a 108.3 . . ?
C47 C46 O10 109.12(15) . . ?
C47 C46 H46a 109.86(11) . . ?
C47 C46 H46b 109.86(13) . . ?
C46 C47 O1 109.41(16) . . ?
H47a C47 O1 109.79(9) . . ?
H47a C47 C46 109.79(10) . . ?
H47b C47 O1 109.79(11) . . ?
H47b C47 C46 109.79(13) . . ?
H47b C47 H47a 108.2 . . ?
C31 C30 O4 106.79(14) . . ?
H30a C30 O4 110.37(10) . . ?
H30a C30 C31 110.37(10) . . ?
H30b C30 O4 110.37(9) . . ?
H30b C30 C31 110.37(10) . . ?
H30b C30 H30a 108.6 . . ?
H25 C25 C24 119.76(12) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.76(13) . . ?
H27 C27 C28 120.05(12) . . ?
C26 C27 C28 119.90(19) . . ?
C26 C27 H27 120.05(12) . . ?
C27 C26 C25 120.37(19) . . ?
H26 C26 C25 119.81(13) . . ?
H26 C26 C27 119.81(12) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.576
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1pf6-a_213k
_database_code_depnum_ccdc_archive 'CCDC 2033787'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C19 H22 Fe N, F6 P, C28 H40 O10'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.83
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 0.01920 0.00962 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 0.07537 0.05506 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 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   11.3088(3)
_cell_length_b                   11.3689(3)
_cell_length_c                   19.3307(4)
_cell_angle_alpha                83.100(2)
_cell_angle_beta                 81.166(2)
_cell_angle_gamma                76.913(2)
_cell_volume                     2382.63(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19027
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      75.9540
_cell_measurement_theta_min      3.9360
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3963
_exptl_crystal_description       block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_F_000             1054.0329
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33397
_diffrn_reflns_theta_full        76.3417
_diffrn_reflns_theta_max         76.34
_diffrn_reflns_theta_min         4.01
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9556
_diffrn_measured_fraction_theta_max 0.9556
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -35.00   0.50    0.05    --  -46.57 130.00 139.00   58
  2  ω    -85.00 -59.00   0.50    0.12    -- -102.00 130.00 139.00   52
  3  ω    -75.00 -31.00   0.50    0.12    -- -102.00 125.00  60.00   88
  4  ω    -69.00 -37.00   0.50    0.12    -- -102.00  61.00   0.00   64
  5  ω    -68.00 -30.00   0.50    0.12    -- -102.00  61.00 -60.00   76
  6  ω    -61.00 -35.00   0.50    0.12    -- -102.00  77.00 -60.00   52
  7  ω    -22.00  27.00   0.50    0.05    --  -46.57  19.00   0.00   98
  8  ω    -18.00  24.00   0.50    0.05    --  -46.57  19.00 -60.00   84
  9  ω     69.00  95.00   0.50    0.05    --   46.57 139.00 -46.00   52
 10  ω     97.00 122.00   0.50    0.12    --  104.61 139.00 -46.00   50
 11  ω    146.00 172.00   0.50    0.12    --  104.61  77.00  30.00   52
 12  ω    104.00 174.00   0.50    0.12    --  104.61 130.00 139.00  140
 13  ω     92.00 172.00   0.50    0.12    --  104.61  45.00 -30.00  160
 14  ω     82.00 111.00   0.50    0.12    --  104.61  77.00  30.00   58
 15  ω     25.00 117.00   0.50    0.05    --   46.57  77.00 120.00  184
 16  ω     47.00  73.00   0.50    0.12    --  104.61 -61.00 -60.00   52
 17  ω     32.00 104.00   0.50    0.12    --  104.61 -94.00 -90.00  144
 18  ω     47.00 108.00   0.50    0.12    --  104.61-109.00-118.37  122
 19  ω     46.00 122.00   0.50    0.12    --  104.61-139.00-106.00  152
 20  ω     50.00 109.00   0.50    0.12    --  104.61-125.00-180.00  118
 21  ω     32.00 101.00   0.50    0.05    --   46.57-139.00-106.00  138
 22  ω     35.00  72.00   0.50    0.12    --  104.61 -61.00  30.00   74
 23  ω     48.00  73.00   0.50    0.12    --  104.61 -77.00  90.00   50
 24  ω     49.00  74.00   0.50    0.12    --  104.61-130.00  67.00   50
 25  ω     27.00  71.00   0.50    0.05    --   46.57-130.00  67.00   88
 26  ω    -26.00  27.00   0.50    0.05    --   46.57 -19.00 150.00  106
 27  ω    -96.00 -70.00   0.50    0.05    --  -46.57 130.00 139.00   52
 28  ω    -63.00 -31.00   0.50    0.12    -- -102.00  61.00 150.00   64
 29  ω    -64.00 -31.00   0.50    0.12    -- -102.00  61.00 120.00   66
 30  ω    -99.00 -60.00   0.50    0.05    --  -46.57 139.00 -46.00   78
 31  ω    -94.00 -69.00   0.50    0.12    -- -102.00  77.00 -30.00   50
 32  ω   -101.00 -76.00   0.50    0.12    -- -102.00  77.00 -60.00   50
 33  ω   -122.00 -33.00   0.50    0.12    -- -102.00 139.00 -46.00  178
 34  ω   -111.00 -83.00   0.50    0.12    -- -102.00 125.00  60.00   56
 35  ω   -107.00 -74.00   0.50    0.12    -- -102.00 105.00 124.57   66
 36  ω   -173.00 -92.00   0.50    0.12    -- -102.00 -45.00 150.00  162
 37  ω   -119.00 -94.00   0.50    0.05    --  -46.57-130.00  67.00   50
 38  ω   -147.00-122.00   0.50    0.12    -- -102.00-130.00  67.00   50
 39  ω   -171.00 -85.00   0.50    0.12    -- -102.00 -61.00  60.00  172
 40  ω   -105.00 -65.00   0.50    0.05    --  -46.57-139.00-106.00   80
 41  ω   -144.00-119.00   0.50    0.12    -- -102.00-139.00-106.00   50
 42  ω   -175.00-105.00   0.50    0.12    -- -102.00 -30.00 -60.00  140
 43  ω     88.00 164.00   0.50    0.12    --  104.61  77.00-150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8710
_reflns_number_total             9550
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         0.4448
_refine_diff_density_min         -0.4547
_refine_diff_density_rms         0.0519
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             11.0300
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.0297
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.8210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1070
_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 Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C37(H37a,H37b), C36(H36a,H36b), C8(H8a,H8b), C7(H7a,H7b),
 C35(H35a,H35b), C44(H44a,H44b), C45(H45a,H45b), C20(H20a,H20b), C22(H22a,H22b),
  C23(H23a,H23b), C21(H21a,H21b), C31(H31a,H31b), C30(H30a,H30b), C33(H33a,
 H33b), C46(H46a,H46b), C32(H32a,H32b), C47(H47a,H47b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C6(H6), C10(H10), C5(H5), C39(H39), C18(H18), C28(H28), C41(H41),
 C40(H40), C17(H17), C14(H14), C13(H13), C2(H2), C11(H11), C16(H16), C3(H3),
 C12(H12), C15(H15), C27(H27), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
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
Fe1 Fe 0.17194(2) 0.81438(3) 0.919508(15) 0.03511(9) Uani 1.000000 .
P1 P 0.91516(4) 0.20467(4) 0.78344(3) 0.03837(12) Uani 1.000000 .
O8 O 0.48684(11) 0.86192(12) 0.55885(6) 0.0360(3) Uani 1.000000 .
O7 O 0.71945(11) 0.68703(12) 0.44277(7) 0.0390(3) Uani 1.000000 .
O9 O 0.40528(12) 0.99594(11) 0.66316(7) 0.0387(3) Uani 1.000000 .
O3 O 0.51713(13) 0.46642(13) 0.83329(7) 0.0431(3) Uani 1.000000 .
O2 O 0.64655(12) 0.60219(12) 0.90132(7) 0.0412(3) Uani 1.000000 .
O10 O 0.52320(13) 1.02734(12) 0.77976(7) 0.0407(3) Uani 1.000000 .
F5 F 0.78201(12) 0.27817(14) 0.77120(8) 0.0637(4) Uani 1.000000 .
O1 O 0.66530(14) 0.85128(14) 0.87029(7) 0.0482(3) Uani 1.000000 .
F3 F 1.04904(12) 0.13256(14) 0.79529(9) 0.0710(4) Uani 1.000000 .
O6 O 0.82640(14) 0.46656(13) 0.51864(8) 0.0509(4) Uani 1.000000 .
N1 N 0.52565(12) 0.76766(13) 0.77952(7) 0.0299(3) Uani 1.000000 .
H1a H 0.53070(12) 0.84687(13) 0.77678(7) 0.0359(4) Uiso 1.000000 R
H1b H 0.56567(12) 0.72786(13) 0.81573(7) 0.0359(4) Uiso 1.000000 R
F1 F 0.92588(13) 0.29999(16) 0.83526(9) 0.0727(4) Uani 1.000000 .
O4 O 0.46521(14) 0.47739(16) 0.70727(7) 0.0515(4) Uani 1.000000 .
F6 F 0.90505(15) 0.11028(15) 0.73198(10) 0.0790(5) Uani 1.000000 .
F4 F 0.97389(15) 0.28188(16) 0.71895(9) 0.0775(5) Uani 1.000000 .
O5 O 0.63357(16) 0.33861(14) 0.60028(9) 0.0571(4) Uani 1.000000 .
F2 F 0.85593(16) 0.12836(19) 0.84827(9) 0.0852(5) Uani 1.000000 .
C1 C 0.72238(16) 0.72057(17) 0.70186(9) 0.0343(4) Uani 1.000000 .
C37 C 0.53658(16) 0.79662(16) 0.49883(9) 0.0338(4) Uani 1.000000 .
H37a H 0.49588(16) 0.72923(16) 0.49854(9) 0.0405(4) Uiso 1.000000 R
H37b H 0.52502(16) 0.85009(16) 0.45560(9) 0.0405(4) Uiso 1.000000 R
C43 C 0.32080(17) 0.98883(16) 0.62039(9) 0.0339(4) Uani 1.000000 .
C9 C 0.33877(15) 0.81468(16) 0.86248(10) 0.0335(4) Uani 1.000000 .
C36 C 0.67051(16) 0.74958(16) 0.50353(9) 0.0337(4) Uani 1.000000 .
H36a H 0.68223(16) 0.69456(16) 0.54617(9) 0.0405(4) Uiso 1.000000 R
H36b H 0.71107(16) 0.81675(16) 0.50476(9) 0.0405(4) Uiso 1.000000 R
C38 C 0.36546(16) 0.91781(15) 0.56362(9) 0.0327(4) Uani 1.000000 .
C8 C 0.39353(15) 0.75983(17) 0.79554(9) 0.0326(4) Uani 1.000000 .
H8a H 0.34902(15) 0.80290(17) 0.75713(9) 0.0391(4) Uiso 1.000000 R
H8b H 0.38673(15) 0.67478(17) 0.79975(9) 0.0391(4) Uiso 1.000000 R
C42 C 0.19895(18) 1.04743(17) 0.62995(11) 0.0416(4) Uani 1.000000 .
H42 H 0.16850(18) 1.09336(17) 0.66863(11) 0.0499(5) Uiso 1.000000 R
C6 C 0.81099(18) 0.61796(17) 0.71587(11) 0.0417(4) Uani 1.000000 .
H6 H 0.78810(18) 0.54326(17) 0.72975(11) 0.0501(5) Uiso 1.000000 R
C7 C 0.58937(17) 0.71542(18) 0.71245(9) 0.0374(4) Uani 1.000000 .
H7a H 0.58156(17) 0.63100(18) 0.71403(9) 0.0448(5) Uiso 1.000000 R
H7b H 0.55019(17) 0.76105(18) 0.67270(9) 0.0448(5) Uiso 1.000000 R
C10 C 0.35221(17) 0.7586(2) 0.93175(10) 0.0410(4) Uani 1.000000 .
H10 H 0.39329(17) 0.6786(2) 0.94318(10) 0.0492(5) Uiso 1.000000 R
C29 C 0.38159(17) 0.43955(16) 0.75865(11) 0.0379(4) Uani 1.000000 .
C5 C 0.93359(19) 0.62441(19) 0.70959(11) 0.0456(5) Uani 1.000000 .
H5 H 0.99235(19) 0.55384(19) 0.71962(11) 0.0547(6) Uiso 1.000000 R
C35 C 0.84779(17) 0.63651(19) 0.43882(11) 0.0425(4) Uani 1.000000 .
H35a H 0.88879(17) 0.66193(19) 0.39285(11) 0.0510(5) Uiso 1.000000 R
H35b H 0.88154(17) 0.66742(19) 0.47501(11) 0.0510(5) Uiso 1.000000 R
C24 C 0.41242(18) 0.42903(17) 0.82671(11) 0.0410(4) Uani 1.000000 .
C44 C 0.38163(19) 1.10598(16) 0.69744(10) 0.0401(4) Uani 1.000000 .
H44a H 0.35451(19) 1.17595(16) 0.66449(10) 0.0481(5) Uiso 1.000000 R
H44b H 0.31690(19) 1.10416(16) 0.73732(10) 0.0481(5) Uiso 1.000000 R
C39 C 0.28769(18) 0.91021(18) 0.51644(11) 0.0406(4) Uani 1.000000 .
H39 H 0.31732(18) 0.86397(18) 0.47782(11) 0.0488(5) Uiso 1.000000 R
C4 C 0.97076(18) 0.73250(19) 0.68890(10) 0.0412(4) Uani 1.000000 .
C45 C 0.4969(2) 1.11630(17) 0.72242(11) 0.0448(5) Uani 1.000000 .
H45a H 0.4879(2) 1.19752(17) 0.73749(11) 0.0538(6) Uiso 1.000000 R
H45b H 0.5647(2) 1.10416(17) 0.68398(11) 0.0538(6) Uiso 1.000000 R
C34 C 0.8725(2) 0.5015(2) 0.44898(12) 0.0465(5) Uani 1.000000 .
C18 C 0.02324(19) 0.8291(2) 0.86830(12) 0.0505(5) Uani 1.000000 .
H18 H 0.01015(19) 0.8717(2) 0.82439(12) 0.0606(6) Uiso 1.000000 R
C28 C 0.27420(19) 0.41055(19) 0.74768(14) 0.0509(5) Uani 1.000000 .
H28 H 0.25207(19) 0.42042(19) 0.70208(14) 0.0611(6) Uiso 1.000000 R
C20 C 0.7000(2) 0.7778(2) 0.93119(11) 0.0489(5) Uani 1.000000 .
H20a H 0.7639(2) 0.8068(2) 0.94903(11) 0.0586(6) Uiso 1.000000 R
H20b H 0.6294(2) 0.7821(2) 0.96788(11) 0.0586(6) Uiso 1.000000 R
C22 C 0.6816(2) 0.47547(19) 0.89366(12) 0.0506(5) Uani 1.000000 .
H22a H 0.7335(2) 0.46137(19) 0.84868(12) 0.0608(6) Uiso 1.000000 R
H22b H 0.7286(2) 0.43442(19) 0.93150(12) 0.0608(6) Uiso 1.000000 R
C23 C 0.5697(2) 0.42585(19) 0.89637(11) 0.0506(5) Uani 1.000000 .
H23a H 0.5107(2) 0.45344(19) 0.93685(11) 0.0608(6) Uiso 1.000000 R
H23b H 0.5911(2) 0.33705(19) 0.90163(11) 0.0608(6) Uiso 1.000000 R
C21 C 0.74681(18) 0.6503(2) 0.91349(12) 0.0486(5) Uani 1.000000 .
H21a H 0.78641(18) 0.6017(2) 0.95231(12) 0.0583(6) Uiso 1.000000 R
H21b H 0.80750(18) 0.6477(2) 0.87135(12) 0.0583(6) Uiso 1.000000 R
C41 C 0.12153(18) 1.03849(19) 0.58248(13) 0.0481(5) Uani 1.000000 .
H41 H 0.03881(18) 1.07867(19) 0.58892(13) 0.0577(6) Uiso 1.000000 R
C40 C 0.16587(19) 0.9708(2) 0.52602(13) 0.0488(5) Uani 1.000000 .
H40 H 0.11340(19) 0.9656(2) 0.49374(13) 0.0586(6) Uiso 1.000000 R
C17 C -0.01228(18) 0.8778(2) 0.93424(12) 0.0537(6) Uani 1.000000 .
H17 H -0.05199(18) 0.9582(2) 0.94173(12) 0.0644(7) Uiso 1.000000 R
C14 C 0.0815(2) 0.7062(2) 0.87950(13) 0.0548(5) Uani 1.000000 .
H14 H 0.1149(2) 0.6528(2) 0.84458(13) 0.0657(7) Uiso 1.000000 R
C13 C 0.27201(19) 0.93547(19) 0.86928(13) 0.0491(5) Uani 1.000000 .
H13 H 0.24955(19) 0.99391(19) 0.83224(13) 0.0589(6) Uiso 1.000000 R
C2 C 0.7597(2) 0.82815(19) 0.67920(13) 0.0510(5) Uani 1.000000 .
H2 H 0.7014(2) 0.89817(19) 0.66763(13) 0.0612(6) Uiso 1.000000 R
C11 C 0.2930(2) 0.8442(2) 0.98043(12) 0.0537(6) Uani 1.000000 .
H11 H 0.2870(2) 0.8308(2) 1.02966(12) 0.0644(7) Uiso 1.000000 R
C16 C 0.0227(2) 0.7839(3) 0.98683(12) 0.0582(6) Uani 1.000000 .
H16 H 0.0099(2) 0.7905(3) 1.03555(12) 0.0698(7) Uiso 1.000000 R
C3 C 0.8818(2) 0.8340(2) 0.67334(14) 0.0541(6) Uani 1.000000 .
H3 H 0.9048(2) 0.9084(2) 0.65850(14) 0.0650(7) Uiso 1.000000 R
C12 C 0.2453(2) 0.9520(2) 0.94205(14) 0.0592(6) Uani 1.000000 .
H12 H 0.2024(2) 1.0241(2) 0.96134(14) 0.0710(8) Uiso 1.000000 R
C31 C 0.5762(2) 0.4630(2) 0.59394(11) 0.0551(6) Uani 1.000000 .
H31a H 0.6247(2) 0.5109(2) 0.61202(11) 0.0661(7) Uiso 1.000000 R
H31b H 0.5700(2) 0.4910(2) 0.54441(11) 0.0661(7) Uiso 1.000000 R
C30 C 0.4513(2) 0.4788(2) 0.63506(12) 0.0552(6) Uani 1.000000 .
H30a H 0.4124(2) 0.4129(2) 0.62846(12) 0.0662(7) Uiso 1.000000 R
H30b H 0.3998(2) 0.5560(2) 0.61928(12) 0.0662(7) Uiso 1.000000 R
C19 C 1.1035(2) 0.7406(2) 0.68305(13) 0.0538(5) Uani 1.000000 .
H19a H 1.1505(4) 0.6650(7) 0.7025(9) 0.0808(8) Uiso 1.000000 GR
H19b H 1.1352(5) 0.7556(17) 0.63400(15) 0.0808(8) Uiso 1.000000 GR
H19c H 1.1100(3) 0.8065(11) 0.7088(8) 0.0808(8) Uiso 1.000000 GR
C15 C 0.0806(2) 0.6780(3) 0.95273(15) 0.0628(7) Uani 1.000000 .
H15 H 0.1130(2) 0.6020(3) 0.97509(15) 0.0754(8) Uiso 1.000000 R
C33 C 0.8311(2) 0.3398(2) 0.53006(17) 0.0640(7) Uani 1.000000 .
H33a H 0.7946(2) 0.3137(2) 0.49327(17) 0.0768(8) Uiso 1.000000 R
H33b H 0.9164(2) 0.2954(2) 0.52835(17) 0.0768(8) Uiso 1.000000 R
C46 C 0.6173(3) 1.0514(2) 0.81470(14) 0.0624(7) Uani 1.000000 .
H46a H 0.6966(3) 1.0325(2) 0.78523(14) 0.0749(8) Uiso 1.000000 R
H46b H 0.5998(3) 1.1373(2) 0.82298(14) 0.0749(8) Uiso 1.000000 R
C32 C 0.7621(3) 0.3134(2) 0.60036(15) 0.0670(7) Uani 1.000000 .
H32a H 0.7814(3) 0.3617(2) 0.63415(15) 0.0804(9) Uiso 1.000000 R
H32b H 0.7897(3) 0.2276(2) 0.61616(15) 0.0804(9) Uiso 1.000000 R
C47 C 0.6217(3) 0.9747(2) 0.88331(13) 0.0632(7) Uani 1.000000 .
H47a H 0.5397(3) 0.9857(2) 0.91014(13) 0.0758(8) Uiso 1.000000 R
H47b H 0.6761(3) 0.9993(2) 0.91106(13) 0.0758(8) Uiso 1.000000 R
C27 C 0.1991(2) 0.3671(3) 0.80348(19) 0.0710(8) Uani 1.000000 .
H27 H 0.1264(2) 0.3467(3) 0.79573(19) 0.0852(9) Uiso 1.000000 R
C25 C 0.3364(3) 0.3846(3) 0.88170(15) 0.0695(7) Uani 1.000000 .
H25 H 0.3568(3) 0.3753(3) 0.92767(15) 0.0834(9) Uiso 1.000000 R
C26 C 0.2302(3) 0.3537(3) 0.8693(2) 0.0886(10) Uani 1.000000 .
H26 H 0.1793(3) 0.3233(3) 0.9070(2) 0.1063(12) Uiso 1.000000 R
H34a H 0.831(2) 0.472(2) 0.4157(14) 0.061(7) Uiso 1.000000 .
H34b H 0.963(2) 0.468(2) 0.4382(12) 0.045(6) Uiso 1.000000 .


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
Fe1 C9 2.0342(17) . ?
Fe1 C10 2.0350(19) . ?
Fe1 C18 2.044(2) . ?
Fe1 C17 2.032(2) . ?
Fe1 C14 2.048(2) . ?
Fe1 C13 2.041(2) . ?
Fe1 C11 2.044(2) . ?
Fe1 C16 2.036(2) . ?
Fe1 C12 2.047(2) . ?
Fe1 C15 2.041(2) . ?
P1 F5 1.5854(13) . ?
P1 F3 1.5862(13) . ?
P1 F1 1.5968(14) . ?
P1 F6 1.5815(15) . ?
P1 F4 1.5851(15) . ?
P1 F2 1.5862(16) . ?
O8 C37 1.425(2) . ?
O8 C38 1.370(2) . ?
O7 C36 1.419(2) . ?
O7 C35 1.429(2) . ?
O9 C43 1.377(2) . ?
O9 C44 1.438(2) . ?
O3 C24 1.373(2) . ?
O3 C23 1.420(2) . ?
O2 C22 1.424(2) . ?
O2 C21 1.426(2) . ?
O10 C45 1.427(2) . ?
O10 C46 1.435(2) . ?
O1 C20 1.413(3) . ?
O1 C47 1.417(3) . ?
O6 C34 1.412(3) . ?
O6 C33 1.421(3) . ?
N1 H1a 0.9100 . ?
N1 H1b 0.9100 . ?
N1 C8 1.499(2) . ?
N1 C7 1.502(2) . ?
O4 C29 1.363(2) . ?
O4 C30 1.426(2) . ?
O5 C31 1.415(3) . ?
O5 C32 1.417(3) . ?
C1 C6 1.384(3) . ?
C1 C7 1.500(3) . ?
C1 C2 1.384(3) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 C36 1.501(2) . ?
C43 C38 1.403(2) . ?
C43 C42 1.383(3) . ?
C9 C8 1.490(2) . ?
C9 C10 1.427(3) . ?
C9 C13 1.420(3) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C38 C39 1.383(3) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C42 H42 0.9400 . ?
C42 C41 1.389(3) . ?
C6 H6 0.9400 . ?
C6 C5 1.391(3) . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C10 H10 0.9400 . ?
C10 C11 1.419(3) . ?
C29 C24 1.397(3) . ?
C29 C28 1.381(3) . ?
C5 H5 0.9400 . ?
C5 C4 1.382(3) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 C34 1.491(3) . ?
C24 C25 1.382(3) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 C45 1.491(3) . ?
C39 H39 0.9400 . ?
C39 C40 1.389(3) . ?
C4 C3 1.385(3) . ?
C4 C19 1.511(3) . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C34 H34a 0.98(3) . ?
C34 H34b 1.01(2) . ?
C18 H18 0.9400 . ?
C18 C17 1.416(3) . ?
C18 C14 1.410(3) . ?
C28 H28 0.9400 . ?
C28 C27 1.382(4) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 C21 1.487(3) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 C23 1.489(3) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C41 H41 0.9400 . ?
C41 C40 1.376(3) . ?
C40 H40 0.9400 . ?
C17 H17 0.9400 . ?
C17 C16 1.415(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.412(4) . ?
C13 H13 0.9400 . ?
C13 C12 1.419(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.396(4) . ?
C16 H16 0.9400 . ?
C16 C15 1.419(4) . ?
C3 H3 0.9400 . ?
C12 H12 0.9400 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 C30 1.495(4) . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 H19c 0.9700 . ?
C15 H15 0.9400 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 C32 1.493(4) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 C47 1.498(3) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C27 H27 0.9400 . ?
C27 C26 1.354(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9400 . ?

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
C10 Fe1 C9 41.05(8) . . ?
C18 Fe1 C9 119.30(8) . . ?
C18 Fe1 C10 154.06(9) . . ?
C17 Fe1 C9 150.45(9) . . ?
C17 Fe1 C10 164.95(9) . . ?
C17 Fe1 C18 40.64(9) . . ?
C14 Fe1 C9 111.03(9) . . ?
C14 Fe1 C10 121.28(9) . . ?
C14 Fe1 C18 40.31(10) . . ?
C14 Fe1 C17 68.44(10) . . ?
C13 Fe1 C9 40.78(7) . . ?
C13 Fe1 C10 68.41(9) . . ?
C13 Fe1 C18 108.10(10) . . ?
C13 Fe1 C17 115.46(10) . . ?
C13 Fe1 C14 130.21(10) . . ?
C11 Fe1 C9 68.90(8) . . ?
C11 Fe1 C10 40.70(8) . . ?
C11 Fe1 C18 164.01(10) . . ?
C11 Fe1 C17 125.50(9) . . ?
C11 Fe1 C14 153.31(11) . . ?
C11 Fe1 C13 68.30(10) . . ?
C16 Fe1 C9 168.66(9) . . ?
C16 Fe1 C10 128.77(9) . . ?
C16 Fe1 C18 68.17(9) . . ?
C16 Fe1 C17 40.71(10) . . ?
C16 Fe1 C14 68.45(10) . . ?
C16 Fe1 C13 148.22(10) . . ?
C16 Fe1 C11 106.20(9) . . ?
C12 Fe1 C9 68.31(8) . . ?
C12 Fe1 C10 67.64(9) . . ?
C12 Fe1 C18 127.45(11) . . ?
C12 Fe1 C17 105.20(10) . . ?
C12 Fe1 C14 166.64(11) . . ?
C12 Fe1 C13 40.61(10) . . ?
C12 Fe1 C11 39.89(11) . . ?
C12 Fe1 C16 114.98(10) . . ?
C15 Fe1 C9 131.63(10) . . ?
C15 Fe1 C10 110.69(10) . . ?
C15 Fe1 C18 67.75(10) . . ?
C15 Fe1 C17 68.35(11) . . ?
C15 Fe1 C14 40.41(10) . . ?
C15 Fe1 C13 169.33(11) . . ?
C15 Fe1 C11 118.47(11) . . ?
C15 Fe1 C16 40.75(11) . . ?
C15 Fe1 C12 149.74(11) . . ?
F3 P1 F5 179.29(9) . . ?
F1 P1 F5 90.61(8) . . ?
F1 P1 F3 89.06(8) . . ?
F6 P1 F5 89.54(8) . . ?
F6 P1 F3 90.79(9) . . ?
F6 P1 F1 179.79(9) . . ?
F4 P1 F5 90.71(9) . . ?
F4 P1 F3 88.66(9) . . ?
F4 P1 F1 90.18(10) . . ?
F4 P1 F6 89.67(10) . . ?
F2 P1 F5 89.06(9) . . ?
F2 P1 F3 91.56(9) . . ?
F2 P1 F1 89.44(10) . . ?
F2 P1 F6 90.71(11) . . ?
F2 P1 F4 179.55(11) . . ?
C38 O8 C37 116.90(13) . . ?
C35 O7 C36 113.70(14) . . ?
C44 O9 C43 115.52(14) . . ?
C23 O3 C24 117.01(17) . . ?
C21 O2 C22 111.85(15) . . ?
C46 O10 C45 110.88(15) . . ?
C47 O1 C20 112.09(16) . . ?
C33 O6 C34 112.18(19) . . ?
H1b N1 H1a 107.7 . . ?
C8 N1 H1a 108.76(9) . . ?
C8 N1 H1b 108.76(9) . . ?
C7 N1 H1a 108.76(10) . . ?
C7 N1 H1b 108.76(9) . . ?
C7 N1 C8 113.98(13) . . ?
C30 O4 C29 120.26(17) . . ?
C32 O5 C31 115.54(18) . . ?
C7 C1 C6 120.73(17) . . ?
C2 C1 C6 118.20(18) . . ?
C2 C1 C7 121.06(17) . . ?
H37a C37 O8 110.32(9) . . ?
H37b C37 O8 110.32(9) . . ?
H37b C37 H37a 108.6 . . ?
C36 C37 O8 107.00(14) . . ?
C36 C37 H37a 110.32(10) . . ?
C36 C37 H37b 110.32(10) . . ?
C38 C43 O9 115.87(15) . . ?
C42 C43 O9 124.21(16) . . ?
C42 C43 C38 119.91(17) . . ?
C8 C9 Fe1 129.54(13) . . ?
C10 C9 Fe1 69.50(10) . . ?
C10 C9 C8 126.22(16) . . ?
C13 C9 Fe1 69.87(11) . . ?
C13 C9 C8 126.40(18) . . ?
C13 C9 C10 107.20(17) . . ?
C37 C36 O7 106.45(14) . . ?
H36a C36 O7 110.44(9) . . ?
H36a C36 C37 110.44(10) . . ?
H36b C36 O7 110.44(9) . . ?
H36b C36 C37 110.44(10) . . ?
H36b C36 H36a 108.6 . . ?
C43 C38 O8 115.85(15) . . ?
C39 C38 O8 124.67(16) . . ?
C39 C38 C43 119.47(16) . . ?
C9 C8 N1 109.76(14) . . ?
H8a C8 N1 109.72(9) . . ?
H8a C8 C9 109.72(10) . . ?
H8b C8 N1 109.72(9) . . ?
H8b C8 C9 109.72(10) . . ?
H8b C8 H8a 108.2 . . ?
H42 C42 C43 119.96(12) . . ?
C41 C42 C43 120.07(18) . . ?
C41 C42 H42 119.96(12) . . ?
H6 C6 C1 119.71(11) . . ?
C5 C6 C1 120.59(18) . . ?
C5 C6 H6 119.71(12) . . ?
C1 C7 N1 110.94(14) . . ?
H7a C7 N1 109.45(10) . . ?
H7a C7 C1 109.45(10) . . ?
H7b C7 N1 109.45(9) . . ?
H7b C7 C1 109.45(10) . . ?
H7b C7 H7a 108.0 . . ?
C9 C10 Fe1 69.44(10) . . ?
H10 C10 Fe1 126.31(6) . . ?
H10 C10 C9 125.83(11) . . ?
C11 C10 Fe1 69.99(12) . . ?
C11 C10 C9 108.33(19) . . ?
C11 C10 H10 125.83(14) . . ?
C24 C29 O4 114.84(17) . . ?
C28 C29 O4 125.2(2) . . ?
C28 C29 C24 119.9(2) . . ?
H5 C5 C6 119.34(12) . . ?
C4 C5 C6 121.33(18) . . ?
C4 C5 H5 119.34(12) . . ?
H35a C35 O7 109.38(10) . . ?
H35b C35 O7 109.38(10) . . ?
H35b C35 H35a 108.0 . . ?
C34 C35 O7 111.27(17) . . ?
C34 C35 H35a 109.38(12) . . ?
C34 C35 H35b 109.38(12) . . ?
C29 C24 O3 116.05(17) . . ?
C25 C24 O3 125.1(2) . . ?
C25 C24 C29 118.8(2) . . ?
H44a C44 O9 110.03(9) . . ?
H44b C44 O9 110.03(10) . . ?
H44b C44 H44a 108.4 . . ?
C45 C44 O9 108.35(15) . . ?
C45 C44 H44a 110.03(10) . . ?
C45 C44 H44b 110.03(11) . . ?
H39 C39 C38 119.95(11) . . ?
C40 C39 C38 120.10(18) . . ?
C40 C39 H39 119.95(12) . . ?
C3 C4 C5 117.64(19) . . ?
C19 C4 C5 121.65(19) . . ?
C19 C4 C3 120.7(2) . . ?
C44 C45 O10 109.62(16) . . ?
H45a C45 O10 109.75(9) . . ?
H45a C45 C44 109.75(10) . . ?
H45b C45 O10 109.75(11) . . ?
H45b C45 C44 109.75(11) . . ?
H45b C45 H45a 108.2 . . ?
C35 C34 O6 108.54(17) . . ?
H34a C34 O6 110.2(16) . . ?
H34a C34 C35 108.6(16) . . ?
H34b C34 O6 112.0(13) . . ?
H34b C34 C35 109.7(13) . . ?
H34b C34 H34a 108(2) . . ?
H18 C18 Fe1 126.67(7) . . ?
C17 C18 Fe1 69.20(12) . . ?
C17 C18 H18 125.70(14) . . ?
C14 C18 Fe1 70.00(12) . . ?
C14 C18 H18 125.70(14) . . ?
C14 C18 C17 108.6(2) . . ?
H28 C28 C29 119.87(14) . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.87(16) . . ?
H20a C20 O1 109.84(10) . . ?
H20b C20 O1 109.84(12) . . ?
H20b C20 H20a 108.3 . . ?
C21 C20 O1 109.21(17) . . ?
C21 C20 H20a 109.84(11) . . ?
C21 C20 H20b 109.84(13) . . ?
H22a C22 O2 109.84(12) . . ?
H22b C22 O2 109.84(10) . . ?
H22b C22 H22a 108.3 . . ?
C23 C22 O2 109.22(17) . . ?
C23 C22 H22a 109.84(12) . . ?
C23 C22 H22b 109.84(11) . . ?
C22 C23 O3 109.04(19) . . ?
H23a C23 O3 109.87(12) . . ?
H23a C23 C22 109.87(12) . . ?
H23b C23 O3 109.87(10) . . ?
H23b C23 C22 109.87(11) . . ?
H23b C23 H23a 108.3 . . ?
C20 C21 O2 108.80(16) . . ?
H21a C21 O2 109.93(11) . . ?
H21a C21 C20 109.93(11) . . ?
H21b C21 O2 109.93(11) . . ?
H21b C21 C20 109.93(13) . . ?
H21b C21 H21a 108.3 . . ?
H41 C41 C42 119.99(12) . . ?
C40 C41 C42 120.02(18) . . ?
C40 C41 H41 119.99(12) . . ?
C41 C40 C39 120.4(2) . . ?
H40 C40 C39 119.80(12) . . ?
H40 C40 C41 119.80(12) . . ?
C18 C17 Fe1 70.16(12) . . ?
H17 C17 Fe1 125.52(8) . . ?
H17 C17 C18 126.12(14) . . ?
C16 C17 Fe1 69.79(12) . . ?
C16 C17 C18 107.8(2) . . ?
C16 C17 H17 126.12(15) . . ?
C18 C14 Fe1 69.69(13) . . ?
H14 C14 Fe1 126.15(7) . . ?
H14 C14 C18 126.23(14) . . ?
C15 C14 Fe1 69.50(14) . . ?
C15 C14 C18 107.5(2) . . ?
C15 C14 H14 126.23(16) . . ?
C9 C13 Fe1 69.35(11) . . ?
H13 C13 Fe1 126.12(7) . . ?
H13 C13 C9 126.17(12) . . ?
C12 C13 Fe1 69.93(13) . . ?
C12 C13 C9 107.7(2) . . ?
C12 C13 H13 126.17(14) . . ?
H2 C2 C1 119.56(12) . . ?
C3 C2 C1 120.88(19) . . ?
C3 C2 H2 119.56(13) . . ?
C10 C11 Fe1 69.30(11) . . ?
H11 C11 Fe1 125.94(7) . . ?
H11 C11 C10 126.16(14) . . ?
C12 C11 Fe1 70.18(14) . . ?
C12 C11 C10 107.7(2) . . ?
C12 C11 H11 126.16(13) . . ?
C17 C16 Fe1 69.50(12) . . ?
H16 C16 Fe1 126.08(7) . . ?
H16 C16 C17 126.18(15) . . ?
C15 C16 Fe1 69.81(13) . . ?
C15 C16 C17 107.6(2) . . ?
C15 C16 H16 126.18(14) . . ?
C2 C3 C4 121.3(2) . . ?
H3 C3 C4 119.34(12) . . ?
H3 C3 C2 119.34(13) . . ?
C13 C12 Fe1 69.46(13) . . ?
C11 C12 Fe1 69.93(13) . . ?
C11 C12 C13 109.12(19) . . ?
H12 C12 Fe1 126.76(6) . . ?
H12 C12 C13 125.44(14) . . ?
H12 C12 C11 125.44(13) . . ?
H31a C31 O5 109.97(12) . . ?
H31b C31 O5 109.97(11) . . ?
H31b C31 H31a 108.3 . . ?
C30 C31 O5 108.61(19) . . ?
C30 C31 H31a 109.97(12) . . ?
C30 C31 H31b 109.97(13) . . ?
C31 C30 O4 107.49(19) . . ?
H30a C30 O4 110.21(12) . . ?
H30a C30 C31 110.21(13) . . ?
H30b C30 O4 110.21(13) . . ?
H30b C30 C31 110.21(13) . . ?
H30b C30 H30a 108.5 . . ?
H19a C19 C4 109.5 . . ?
H19b C19 C4 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C4 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C14 C15 Fe1 70.09(13) . . ?
C16 C15 Fe1 69.44(14) . . ?
C16 C15 C14 108.4(2) . . ?
H15 C15 Fe1 126.27(7) . . ?
H15 C15 C14 125.78(16) . . ?
H15 C15 C16 125.78(14) . . ?
H33a C33 O6 109.92(14) . . ?
H33b C33 O6 109.92(12) . . ?
H33b C33 H33a 108.3 . . ?
C32 C33 O6 108.8(2) . . ?
C32 C33 H33a 109.92(14) . . ?
C32 C33 H33b 109.92(14) . . ?
H46a C46 O10 109.89(14) . . ?
H46b C46 O10 109.89(12) . . ?
H46b C46 H46a 108.3 . . ?
C47 C46 O10 108.97(19) . . ?
C47 C46 H46a 109.89(17) . . ?
C47 C46 H46b 109.89(13) . . ?
C33 C32 O5 113.34(19) . . ?
H32a C32 O5 108.91(14) . . ?
H32a C32 C33 108.91(14) . . ?
H32b C32 O5 108.91(12) . . ?
H32b C32 C33 108.91(14) . . ?
H32b C32 H32a 107.7 . . ?
C46 C47 O1 109.3(2) . . ?
H47a C47 O1 109.82(14) . . ?
H47a C47 C46 109.82(17) . . ?
H47b C47 O1 109.82(11) . . ?
H47b C47 C46 109.82(12) . . ?
H47b C47 H47a 108.3 . . ?
H27 C27 C28 120.00(16) . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.00(16) . . ?
H25 C25 C24 119.87(15) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.87(19) . . ?
C25 C26 C27 120.7(3) . . ?
H26 C26 C27 119.66(16) . . ?
H26 C26 C25 119.66(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# 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_200317_horie_9_+60
_database_code_depnum_ccdc_archive 'CCDC 2033806'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H16 Fe N, F6 P, C H2 Cl2, C20 H24 O6'
_chemical_formula_sum            'C33 H42 Cl2 F6 Fe N O6 P'
_chemical_formula_weight         820.42
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 0.01920 0.00962 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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
F 0.07537 0.05506 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'
O 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   9.8440(3)
_cell_length_b                   11.6767(3)
_cell_length_c                   16.7383(5)
_cell_angle_alpha                94.740(2)
_cell_angle_beta                 95.623(2)
_cell_angle_gamma                104.722(2)
_cell_volume                     1840.28(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      70.2770
_cell_measurement_theta_min      2.6700
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4805
_exptl_crystal_F_000             850.6197
_exptl_crystal_description       Lump
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18575
_diffrn_reflns_theta_full        71.3071
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         2.67
_diffrn_ambient_temperature      333(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9755
_diffrn_measured_fraction_theta_max 0.9755
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -40.00   0.50    0.05    --    0.00 122.00  22.00   50
  2  ω    -85.00 -60.00   0.50    0.08    --  -55.36 122.00  22.00   50
  3  ω    -88.00 -63.00   0.50    0.08    -- -102.00 122.00  22.00   50
  4  ω    -55.00 -21.00   0.50    0.08    -- -102.00  50.00 -30.00   68
  5  ω    -17.00  12.00   0.50    0.08    --  -55.36  15.00   0.00   58
  6  ω      2.00  27.00   0.50    0.08    --  -55.36  30.00   0.00   50
  7  ω     25.00  70.00   0.50    0.05    --    0.00  19.00 -60.00   90
  8  ω     41.00  70.00   0.50    0.05    --    0.00  19.00-150.00   58
  9  ω     -4.00  32.00   0.50    0.05    --    0.00  19.00-150.00   72
 10  ω    -21.00  15.00   0.50    0.05    --    0.00  19.00 -60.00   72
 11  ω    -33.00  -7.00   0.50    0.08    --  -55.36  30.00   0.00   52
 12  ω    -33.00  25.00   0.50    0.08    --  -55.36  30.00 -60.00  116
 13  ω     -2.00  27.00   0.50    0.08    --  -55.36  15.00-120.00   58
 14  ω    -19.00  12.00   0.50    0.08    --  -55.36  15.00 -90.00   62
 15  ω    -33.00  25.00   0.50    0.08    --  -55.36  30.00  30.00  116
 16  ω    -16.00  10.00   0.50    0.08    --  -55.36  15.00 150.00   52
 17  ω     19.00  44.00   0.50    0.05    --    0.00-122.00 -59.00   50
 18  ω     54.00  97.00   0.50    0.08    --   55.36-122.00 -59.00   86
 19  ω     66.00  91.00   0.50    0.08    --  110.71-122.00 -59.00   50
 20  ω     51.00 106.00   0.50    0.08    --  110.71-111.00   0.00  110
 21  ω     56.00  81.00   0.50    0.08    --   55.36-150.00 138.00   50
 22  ω     33.00  58.00   0.50    0.05    --    0.00-150.00 138.00   50
 23  ω     77.00 129.00   0.50    0.08    --  110.71-150.00 138.00  104
 24  ω     26.00  55.00   0.50    0.08    --  110.71 -50.00  60.00   58
 25  ω     26.00  51.00   0.50    0.08    --  110.71 -50.00  90.00   50
 26  ω     28.00  53.00   0.50    0.08    --  110.71-111.00  30.00   50
 27  ω     33.00  58.00   0.50    0.08    --  110.71 -50.00 -30.00   50
 28  ω     30.00  59.00   0.50    0.08    --  110.71 -50.00   0.00   58
 29  ω     31.00 107.00   0.50    0.08    --  110.71-111.00 -60.00  152
 30  ω     26.00  57.00   0.50    0.08    --  110.71 -50.00-180.00   62
 31  ω     26.00  58.00   0.50    0.08    --  110.71 -50.00-150.00   64
 32  ω     21.00 107.00   0.50    0.08    --  110.71-111.00-150.00  172
 33  ω     26.00  59.00   0.50    0.08    --  110.71 -50.00 -90.00   66
 34  ω     89.00 160.00   0.50    0.08    --  110.71 111.00-120.00  142
 35  ω    111.00 143.00   0.50    0.08    --  110.71 178.00-150.00   64
 36  ω     90.00 138.00   0.50    0.08    --  110.71 178.00 -90.00   96
 37  ω     83.00 137.00   0.50    0.08    --   55.36 122.00  22.00  108
 38  ω     81.00 111.00   0.50    0.08    --  110.71 122.00  22.00   60
 39  ω     98.00 132.00   0.50    0.08    --  110.71 111.00  60.00   68
 40  ω    145.00 171.00   0.50    0.08    --  110.71 111.00   0.00   52
 41  ω    113.00 138.00   0.50    0.08    --  110.71 178.00 120.00   50
 42  ω     87.00 175.00   0.50    0.08    --  110.71 111.00  90.00  176
 43  ω     93.00 124.00   0.50    0.08    --  110.71 111.00   0.00   62
 44  ω     79.00 111.00   0.50    0.08    --   55.36 125.00 -90.00   64
 45  ω     82.00 138.00   0.50    0.08    --   55.36 125.00 -60.00  112
 46  ω     63.00 137.00   0.50    0.08    --   55.36 150.00-175.00  148
 47  ω     61.00 125.00   0.50    0.08    --  110.71 150.00-175.00  128
 48  ω     49.00  83.00   0.50    0.08    --  110.71 178.00 -90.00   68
 49  ω     48.00  74.00   0.50    0.08    --  110.71 178.00-150.00   52
 50  ω     48.00 145.00   0.50    0.08    --  110.71 178.00-120.00  194
 51  ω     48.00  97.00   0.50    0.08    --  110.71 178.00  30.00   98
 52  ω     53.00  80.00   0.50    0.08    --  110.71 178.00 120.00   54
 53  ω    -82.00 -57.00   0.50    0.05    --    0.00 150.00-175.00   50
 54  ω   -110.00 -61.00   0.50    0.08    --  -55.36 150.00-175.00   98
 55  ω    -96.00 -20.00   0.50    0.08    -- -102.00  77.00-120.00  152
 56  ω    -53.00 -26.00   0.50    0.08    -- -102.00  50.00-120.00   54
 57  ω   -122.00 -79.00   0.50    0.08    -- -102.00 150.00-175.00   86
 58  ω   -136.00 -77.00   0.50    0.08    -- -102.00 -63.00   0.00  118
 59  ω   -113.00 -84.00   0.50    0.08    -- -102.00-122.00 -59.00   58
 60  ω   -118.00 -87.00   0.50    0.08    -- -102.00 -91.00-120.00   62
 61  ω   -137.00 -81.00   0.50    0.08    --  -55.36-122.00 -59.00  112
 62  ω   -107.00 -82.00   0.50    0.08    --  -55.36-125.00-120.00   50
 63  ω   -142.00-116.00   0.50    0.08    --  -55.36-125.00-120.00   52
 64  ω   -174.00-118.00   0.50    0.08    -- -102.00-122.00 -59.00  112
 65  ω   -138.00-111.00   0.50    0.08    --  -55.36-125.00  30.00   54
 66  ω    -86.00 -61.00   0.50    0.08    --  -55.36-150.00 138.00   50
 67  ω   -107.00 -82.00   0.50    0.08    -- -102.00 -91.00  60.00   50
 68  ω   -148.00-122.00   0.50    0.08    -- -102.00 -91.00  60.00   52
 69  ω   -175.00-150.00   0.50    0.08    -- -102.00 -63.00   0.00   50
 70  ω   -174.00-147.00   0.50    0.08    -- -102.00 -91.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5571
_reflns_number_total             6963
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.7457
_refine_diff_density_min         -0.5512
_refine_diff_density_rms         0.0774
_refine_ls_d_res_high            0.8139
_refine_ls_d_res_low             16.5535
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      0.9914
_refine_ls_shift/su_max          0.0703
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1549P)²+0.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2246
_olex2_refinement_description    
;
1. Restrained distances
 C27-C28
 1.54 with sigma of 0.02
;
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
Fe1 Fe 1.28663(6) 0.74461(5) 0.93210(3) 0.0568(2) Uani 1.000000 .
P1 P 0.20532(13) 0.26778(10) 0.78228(8) 0.0714(3) Uani 1.000000 .
Cl9 Cl 0.3204(3) 0.0206(2) 0.57244(15) 0.1457(8) Uani 1.000000 .
Cl11 Cl 0.5378(3) 0.0171(2) 0.70154(18) 0.1508(9) Uani 1.000000 .
O32 O 0.7241(3) 0.6330(3) 0.80066(16) 0.0631(7) Uani 1.000000 .
O19 O 0.8136(3) 0.5854(2) 0.51560(16) 0.0645(7) Uani 1.000000 .
O13 O 0.8313(3) 0.8262(2) 0.73701(15) 0.0613(6) Uani 1.000000 .
O33 O 0.9735(3) 0.8106(2) 0.60173(17) 0.0667(7) Uani 1.000000 .
O29 O 0.7875(4) 0.4210(3) 0.7466(2) 0.0810(9) Uani 1.000000 .
N46 N 0.9938(3) 0.6207(3) 0.7066(2) 0.0582(7) Uani 1.000000 .
O26 O 0.7833(5) 0.3874(3) 0.5798(2) 0.0893(10) Uani 1.000000 .
F6 F 0.1016(5) 0.1993(4) 0.7039(2) 0.1232(13) Uani 1.000000 .
C12 C 0.8153(4) 0.8399(4) 0.8177(2) 0.0569(9) Uani 1.000000 .
C38 C 1.1845(4) 0.7269(3) 0.8194(2) 0.0516(8) Uani 1.000000 .
F4 F 0.2166(6) 0.1434(3) 0.8082(3) 0.1325(15) Uani 1.000000 .
F2 F 0.1885(6) 0.3867(3) 0.7520(3) 0.1415(16) Uani 1.000000 .
C43 C 1.0543(4) 0.6288(4) 0.7942(2) 0.0598(9) Uani 1.000000 .
C42 C 1.1911(4) 0.8409(4) 0.8604(2) 0.0599(9) Uani 1.000000 .
F8 F 0.3296(4) 0.2699(4) 0.7289(3) 0.1372(15) Uani 1.000000 .
C39 C 1.3278(4) 0.7209(4) 0.8165(2) 0.0595(9) Uani 1.000000 .
C33 C 0.7610(4) 0.7357(4) 0.8520(2) 0.0597(9) Uani 1.000000 .
C14 C 0.9040(5) 0.9303(3) 0.7038(3) 0.0653(10) Uani 1.000000 .
F5 F 0.3103(6) 0.3328(4) 0.8579(3) 0.1531(19) Uani 1.000000 .
C20 C 0.7053(4) 0.4911(4) 0.4794(2) 0.0602(9) Uani 1.000000 .
C41 C 1.3341(5) 0.9030(4) 0.8828(3) 0.0684(10) Uani 1.000000 .
C37 C 0.8532(5) 0.9494(4) 0.8652(3) 0.0700(11) Uani 1.000000 .
C51 C 1.0888(5) 0.5911(4) 0.6498(3) 0.0692(10) Uani 1.000000 .
C15 C 0.8999(6) 0.8988(4) 0.6158(3) 0.0723(11) Uani 1.000000 .
C17 C 0.9711(6) 0.7750(4) 0.5180(3) 0.0796(13) Uani 1.000000 .
C40 C 1.4180(4) 0.8287(4) 0.8561(3) 0.0667(10) Uani 1.000000 .
C18 C 0.8349(6) 0.6928(4) 0.4784(2) 0.0776(13) Uani 1.000000 .
C25 C 0.6910(5) 0.3840(4) 0.5129(3) 0.0675(10) Uani 1.000000 .
F7 F 0.0784(6) 0.2584(6) 0.8301(3) 0.173(2) Uani 1.000000 .
C30 C 0.6559(6) 0.4215(4) 0.7725(4) 0.0879(15) Uani 1.000000 .
C34 C 0.7489(5) 0.7428(5) 0.9338(3) 0.0791(13) Uani 1.000000 .
C31 C 0.6758(5) 0.5225(5) 0.8352(3) 0.0823(14) Uani 1.000000 .
C21 C 0.6138(6) 0.4955(5) 0.4120(3) 0.0849(14) Uani 1.000000 .
C35 C 0.7861(6) 0.8502(7) 0.9808(3) 0.0915(16) Uani 1.000000 .
C36 C 0.8370(6) 0.9519(6) 0.9475(3) 0.0883(16) Uani 1.000000 .
C48 C 1.3085(7) 0.7753(6) 1.0554(3) 0.0961(17) Uani 1.000000 .
C46 C 1.3364(8) 0.6095(6) 0.9875(4) 0.0991(19) Uani 1.000000 .
C47 C 1.4080(6) 0.7196(7) 1.0316(3) 0.0962(18) Uani 1.000000 .
C24 C 0.5883(7) 0.2825(5) 0.4752(4) 0.0976(18) Uani 1.000000 .
C23 C 0.5019(6) 0.2916(8) 0.4062(4) 0.109(2) Uani 1.000000 .
C50 C 1.1931(8) 0.5990(6) 0.9839(4) 0.1027(19) Uani 1.000000 .
C22 C 0.5129(7) 0.3953(7) 0.3766(4) 0.106(2) Uani 1.000000 .
C49 C 1.1747(7) 0.7028(7) 1.0263(4) 0.103(2) Uani 1.000000 .
C28 C 0.7957(10) 0.3124(5) 0.7031(4) 0.122(3) Uani 1.000000 .
C27 C 0.7427(11) 0.2885(5) 0.6267(4) 0.134(3) Uani 1.000000 .
C10 C 0.3588(8) -0.0119(7) 0.6708(5) 0.120(2) Uani 1.000000 .
H39 H 1.3562(4) 0.6574(4) 0.7927(2) 0.0714(11) Uiso 1.000000 R
H40 H 1.5163(4) 0.8478(4) 0.8635(3) 0.0801(12) Uiso 1.000000 R
H41 H 1.3675(5) 0.9792(4) 0.9102(3) 0.0820(12) Uiso 1.000000 R
H42 H 1.1137(4) 0.8694(4) 0.8705(2) 0.0719(11) Uiso 1.000000 R
H50 H 1.1212(8) 0.5349(6) 0.9580(4) 0.123(2) Uiso 1.000000 R
H49 H 1.0889(7) 0.7195(7) 1.0334(4) 0.123(2) Uiso 1.000000 R
H48 H 1.3278(7) 0.8491(6) 1.0859(3) 0.115(2) Uiso 1.000000 R
H47 H 1.5057(6) 0.7496(7) 1.0427(3) 0.115(2) Uiso 1.000000 R
H46 H 1.3781(8) 0.5536(6) 0.9648(4) 0.119(2) Uiso 1.000000 R
H34 H 0.7150(5) 0.6733(5) 0.9573(3) 0.0949(16) Uiso 1.000000 R
H35 H 0.7764(6) 0.8533(7) 1.0356(3) 0.110(2) Uiso 1.000000 R
H36 H 0.8615(6) 1.0246(6) 0.9798(3) 0.106(2) Uiso 1.000000 R
H37 H 0.8886(5) 1.0195(4) 0.8427(3) 0.0840(13) Uiso 1.000000 R
H24 H 0.5780(7) 0.2098(5) 0.4961(4) 0.117(2) Uiso 1.000000 R
H23 H 0.4355(6) 0.2239(8) 0.3803(4) 0.130(3) Uiso 1.000000 R
H22 H 0.4519(7) 0.4000(7) 0.3316(4) 0.127(2) Uiso 1.000000 R
H21 H 0.6209(6) 0.5674(5) 0.3904(3) 0.1019(17) Uiso 1.000000 R
H46a H 0.9106(3) 0.5646(3) 0.6977(2) 0.0698(9) Uiso 1.000000 R
H46b H 0.9770(3) 0.6908(3) 0.6969(2) 0.0698(9) Uiso 1.000000 R
H43a H 0.9827(4) 0.6392(4) 0.8279(2) 0.0718(10) Uiso 1.000000 R
H43b H 1.0752(4) 0.5539(4) 0.8038(2) 0.0718(10) Uiso 1.000000 R
H14a H 0.8584(5) 0.9938(3) 0.7135(3) 0.0783(12) Uiso 1.000000 R
H14b H 1.0013(5) 0.9574(3) 0.7291(3) 0.0783(12) Uiso 1.000000 R
H51a H 1.0407(14) 0.577(3) 0.5957(3) 0.1037(16) Uiso 1.000000 GR
H51b H 1.1721(18) 0.6563(14) 0.6532(16) 0.1037(16) Uiso 1.000000 GR
H51c H 1.115(3) 0.5209(19) 0.6635(14) 0.1037(16) Uiso 1.000000 GR
H15a H 0.9431(6) 0.9694(4) 0.5912(3) 0.0868(14) Uiso 1.000000 R
H15b H 0.8023(6) 0.8690(4) 0.5913(3) 0.0868(14) Uiso 1.000000 R
H17a H 0.9913(6) 0.8458(4) 0.4900(3) 0.0955(16) Uiso 1.000000 R
H17b H 1.0463(6) 0.7363(4) 0.5117(3) 0.0955(16) Uiso 1.000000 R
H18a H 0.8391(6) 0.6765(4) 0.4211(2) 0.0931(15) Uiso 1.000000 R
H18b H 0.7574(6) 0.7286(4) 0.4852(2) 0.0931(15) Uiso 1.000000 R
H31a H 0.7449(5) 0.5172(5) 0.8793(3) 0.0988(17) Uiso 1.000000 R
H31b H 0.5871(5) 0.5200(5) 0.8565(3) 0.0988(17) Uiso 1.000000 R
H10a H 0.3180(8) 0.0348(7) 0.7075(5) 0.143(3) Uiso 1.000000 R
H10b H 0.3145(8) -0.0954(7) 0.6741(5) 0.143(3) Uiso 1.000000 R
H30a H 0.5904(6) 0.4288(4) 0.7272(4) 0.1055(18) Uiso 1.000000 R
H30b H 0.6165(6) 0.3473(4) 0.7942(4) 0.1055(18) Uiso 1.000000 R
H28a H 0.8947(10) 0.3127(5) 0.7065(4) 0.146(3) Uiso 1.000000 R
H28b H 0.7487(10) 0.2470(5) 0.7312(4) 0.146(3) Uiso 1.000000 R
H27a H 0.6403(11) 0.2641(5) 0.6232(4) 0.160(4) Uiso 1.000000 R
H27b H 0.7732(11) 0.2220(5) 0.6031(4) 0.160(4) 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
Fe1 C38 2.017(4) . ?
Fe1 C42 2.032(4) . ?
Fe1 C39 2.027(4) . ?
Fe1 C41 2.052(4) . ?
Fe1 C40 2.034(4) . ?
Fe1 C48 2.046(5) . ?
Fe1 C46 2.034(5) . ?
Fe1 C47 2.038(5) . ?
Fe1 C50 2.023(5) . ?
Fe1 C49 2.033(5) . ?
P1 F6 1.598(4) . ?
P1 F4 1.576(3) . ?
P1 F2 1.558(3) . ?
P1 F8 1.581(4) . ?
P1 F5 1.559(4) . ?
P1 F7 1.534(4) . ?
Cl9 C10 1.747(8) . ?
Cl11 C10 1.725(8) . ?
O32 C33 1.363(5) . ?
O32 C31 1.446(5) . ?
O19 C20 1.372(5) . ?
O19 C18 1.423(5) . ?
O13 C12 1.377(4) . ?
O13 C14 1.429(5) . ?
O33 C15 1.420(5) . ?
O33 C17 1.424(5) . ?
O29 C30 1.407(7) . ?
O29 C28 1.434(7) . ?
N46 C43 1.513(5) . ?
N46 C51 1.477(5) . ?
O26 C25 1.363(6) . ?
O26 C27 1.444(6) . ?
C12 C33 1.393(6) . ?
C12 C37 1.391(6) . ?
C38 C43 1.484(5) . ?
C38 C42 1.429(5) . ?
C38 C39 1.436(5) . ?
C42 C41 1.407(6) . ?
C39 C40 1.410(6) . ?
C33 C34 1.383(6) . ?
C14 C15 1.483(6) . ?
C20 C25 1.392(6) . ?
C20 C21 1.387(6) . ?
C41 C40 1.417(6) . ?
C37 C36 1.402(7) . ?
C17 C18 1.491(7) . ?
C25 C24 1.403(7) . ?
C30 C31 1.472(8) . ?
C34 C35 1.368(8) . ?
C21 C22 1.373(9) . ?
C35 C36 1.354(9) . ?
C48 C47 1.379(9) . ?
C48 C49 1.389(9) . ?
C46 C47 1.405(9) . ?
C46 C50 1.379(9) . ?
C24 C23 1.394(10) . ?
C23 C22 1.329(10) . ?
C50 C49 1.415(10) . ?
C28 C27 1.312(9) . ?

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
C42 Fe1 C38 41.33(15) . . ?
C39 Fe1 C38 41.59(14) . . ?
C39 Fe1 C42 69.09(15) . . ?
C41 Fe1 C38 69.02(16) . . ?
C41 Fe1 C42 40.30(17) . . ?
C41 Fe1 C39 68.62(17) . . ?
C40 Fe1 C38 69.15(16) . . ?
C40 Fe1 C42 68.26(17) . . ?
C40 Fe1 C39 40.64(18) . . ?
C40 Fe1 C41 40.58(18) . . ?
C48 Fe1 C38 155.2(2) . . ?
C48 Fe1 C42 121.9(2) . . ?
C48 Fe1 C39 162.9(2) . . ?
C48 Fe1 C41 110.2(2) . . ?
C48 Fe1 C40 127.5(2) . . ?
C46 Fe1 C38 124.8(2) . . ?
C46 Fe1 C42 163.6(3) . . ?
C46 Fe1 C39 106.0(2) . . ?
C46 Fe1 C41 154.0(2) . . ?
C46 Fe1 C40 118.9(2) . . ?
C46 Fe1 C48 67.1(3) . . ?
C47 Fe1 C38 162.7(2) . . ?
C47 Fe1 C42 155.0(3) . . ?
C47 Fe1 C39 125.3(2) . . ?
C47 Fe1 C41 120.8(2) . . ?
C47 Fe1 C40 108.1(2) . . ?
C47 Fe1 C48 39.5(2) . . ?
C47 Fe1 C46 40.4(3) . . ?
C50 Fe1 C38 106.7(2) . . ?
C50 Fe1 C42 127.6(2) . . ?
C50 Fe1 C39 118.1(2) . . ?
C50 Fe1 C41 165.5(3) . . ?
C50 Fe1 C40 152.4(3) . . ?
C50 Fe1 C48 67.4(3) . . ?
C50 Fe1 C46 39.7(3) . . ?
C50 Fe1 C47 67.3(3) . . ?
C49 Fe1 C38 119.9(2) . . ?
C49 Fe1 C42 109.6(2) . . ?
C49 Fe1 C39 154.0(3) . . ?
C49 Fe1 C41 128.2(3) . . ?
C49 Fe1 C40 164.8(3) . . ?
C49 Fe1 C48 39.8(3) . . ?
C49 Fe1 C46 67.5(3) . . ?
C49 Fe1 C47 67.0(2) . . ?
C49 Fe1 C50 40.8(3) . . ?
F4 P1 F6 88.8(2) . . ?
F2 P1 F6 87.8(2) . . ?
F2 P1 F4 176.6(3) . . ?
F8 P1 F6 86.1(3) . . ?
F8 P1 F4 89.7(3) . . ?
F8 P1 F2 89.9(3) . . ?
F5 P1 F6 178.2(3) . . ?
F5 P1 F4 90.3(2) . . ?
F5 P1 F2 93.1(3) . . ?
F5 P1 F8 92.3(3) . . ?
F7 P1 F6 90.2(3) . . ?
F7 P1 F4 88.7(3) . . ?
F7 P1 F2 91.4(3) . . ?
F7 P1 F8 176.0(3) . . ?
F7 P1 F5 91.4(3) . . ?
C31 O32 C33 117.4(3) . . ?
C18 O19 C20 116.7(3) . . ?
C14 O13 C12 116.6(3) . . ?
C17 O33 C15 112.8(3) . . ?
C28 O29 C30 116.4(5) . . ?
C51 N46 C43 112.9(3) . . ?
C27 O26 C25 114.6(5) . . ?
C33 C12 O13 116.2(3) . . ?
C37 C12 O13 123.7(4) . . ?
C37 C12 C33 120.0(4) . . ?
C43 C38 Fe1 120.0(3) . . ?
C42 C38 Fe1 69.9(2) . . ?
C42 C38 C43 126.0(3) . . ?
C39 C38 Fe1 69.6(2) . . ?
C39 C38 C43 126.7(3) . . ?
C39 C38 C42 106.9(3) . . ?
C38 C43 N46 114.7(3) . . ?
C38 C42 Fe1 68.8(2) . . ?
C41 C42 Fe1 70.6(2) . . ?
C41 C42 C38 108.7(3) . . ?
C38 C39 Fe1 68.8(2) . . ?
C40 C39 Fe1 70.0(2) . . ?
C40 C39 C38 107.8(3) . . ?
C12 C33 O32 115.9(3) . . ?
C34 C33 O32 125.0(4) . . ?
C34 C33 C12 119.1(4) . . ?
C15 C14 O13 108.0(3) . . ?
C25 C20 O19 116.4(4) . . ?
C21 C20 O19 124.5(4) . . ?
C21 C20 C25 119.1(4) . . ?
C42 C41 Fe1 69.1(2) . . ?
C40 C41 Fe1 69.0(2) . . ?
C40 C41 C42 107.8(4) . . ?
C36 C37 C12 118.7(5) . . ?
C14 C15 O33 110.1(3) . . ?
C18 C17 O33 114.9(4) . . ?
C39 C40 Fe1 69.4(2) . . ?
C41 C40 Fe1 70.4(2) . . ?
C41 C40 C39 108.8(4) . . ?
C17 C18 O19 107.6(4) . . ?
C20 C25 O26 115.6(4) . . ?
C24 C25 O26 125.4(5) . . ?
C24 C25 C20 118.9(5) . . ?
C31 C30 O29 109.1(4) . . ?
C35 C34 C33 121.2(5) . . ?
C30 C31 O32 109.4(4) . . ?
C22 C21 C20 121.0(6) . . ?
C36 C35 C34 120.0(5) . . ?
C35 C36 C37 121.0(5) . . ?
C47 C48 Fe1 69.9(3) . . ?
C49 C48 Fe1 69.6(3) . . ?
C49 C48 C47 108.6(6) . . ?
C47 C46 Fe1 70.0(3) . . ?
C50 C46 Fe1 69.7(3) . . ?
C50 C46 C47 107.9(6) . . ?
C48 C47 Fe1 70.6(3) . . ?
C46 C47 Fe1 69.6(3) . . ?
C46 C47 C48 108.2(6) . . ?
C23 C24 C25 119.4(6) . . ?
C22 C23 C24 121.2(6) . . ?
C46 C50 Fe1 70.5(3) . . ?
C49 C50 Fe1 70.0(3) . . ?
C49 C50 C46 108.0(6) . . ?
C23 C22 C21 120.4(6) . . ?
C48 C49 Fe1 70.6(3) . . ?
C50 C49 Fe1 69.2(3) . . ?
C50 C49 C48 107.3(5) . . ?
C27 C28 O29 118.7(6) . . ?
C28 C27 O26 113.9(6) . . ?
Cl11 C10 Cl9 113.2(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1PF6-A_333K
_database_code_depnum_ccdc_archive 'CCDC 2033791'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C19 H22 Fe N, F6 P, C28 H40 O10'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.83
_chemical_oxdiff_formula         FeC47H62NOPF6
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 0.01920 0.00962 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 0.07537 0.05506 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 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   11.3611(2)
_cell_length_b                   11.5447(3)
_cell_length_c                   19.4228(5)
_cell_angle_alpha                82.910(2)
_cell_angle_beta                 80.543(2)
_cell_angle_gamma                77.861(2)
_cell_volume                     2446.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      2.3130
_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3600
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_F_000             1054.0329
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25365
_diffrn_reflns_theta_full        71.2819
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      333(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9781
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -24.00   0.50    0.06    --    0.00 131.00 136.00   50
  2  ω     10.00  82.00   0.50    0.06    --    0.00  19.00  60.00  144
  3  ω     89.00 115.00   0.50    0.25    --   55.36 131.00 136.00   52
  4  ω     80.00 127.00   0.50    0.25    --  110.71 131.00 136.00   94
  5  ω    120.00 146.00   0.50    0.25    --  110.71 178.00  90.00   52
  6  ω     93.00 119.00   0.50    0.25    --   55.36 125.00  30.00   52
  7  ω     72.00 130.00   0.50    0.25    --   55.36 137.00 -47.00  116
  8  ω    111.00 136.00   0.50    0.25    --   55.36 125.00-120.00   50
  9  ω    152.00 178.00   0.50    0.25    --  110.71  63.00-120.00   52
 10  ω     90.00 120.00   0.50    0.25    --  110.71 111.00 -60.00   60
 11  ω     77.00 130.00   0.50    0.25    --  110.71  63.00-120.00  106
 12  ω     87.00 136.00   0.50    0.25    --  110.71 111.00-180.00   98
 13  ω     72.00 107.00   0.50    0.25    --  110.71 137.00 -47.00   70
 14  ω     56.00 126.00   0.50    0.25    --  110.71 178.00  30.00  140
 15  ω     48.00  89.00   0.50    0.25    --  110.71 178.00  90.00   82
 16  ω     48.00 135.00   0.50    0.25    --  110.71 178.00  60.00  174
 17  ω     27.00  59.00   0.50    0.06    --    0.00  19.00-180.00   64
 18  ω     -3.00  25.00   0.50    0.25    --  -55.36  15.00-180.00   56
 19  ω    -23.00  22.00   0.50    0.06    --    0.00  19.00-180.00   90
 20  ω    -18.00  25.00   0.50    0.25    --  -55.36  15.00 -90.00   86
 21  ω    -17.00  27.00   0.50    0.25    --  -55.36  15.00 -60.00   88
 22  ω    -13.00  24.00   0.50    0.25    --  -55.36  15.00   0.00   74
 23  ω    -29.00   1.00   0.50    0.25    --  -55.36  30.00   0.00   60
 24  ω    -29.00  13.00   0.50    0.25    --  -55.36  30.00  60.00   84
 25  ω    -13.00  12.00   0.50    0.25    --  -55.36  15.00  90.00   50
 26  ω    -16.00  24.00   0.50    0.25    --  -55.36  15.00 150.00   80
 27  ω     -9.00  33.00   0.50    0.06    --    0.00 -99.00  60.00   84
 28  ω     24.00  49.00   0.50    0.06    --    0.00-131.00  65.00   50
 29  ω     49.00 110.00   0.50    0.25    --   55.36-131.00  65.00  122
 30  ω     57.00 117.00   0.50    0.25    --  110.71-131.00  65.00  120
 31  ω     68.00 104.00   0.50    0.25    --  110.71 -91.00  60.00   72
 32  ω     54.00 178.00   0.50    0.25    --  110.71   0.00 -30.00  248
 33  ω     74.00 111.00   0.50    0.25    --  110.71-137.00-110.00   74
 34  ω     78.00 107.00   0.50    0.25    --  110.71-111.00-180.00   58
 35  ω     66.00 106.00   0.50    0.25    --   55.36-137.00-110.00   80
 36  ω     36.00 107.00   0.50    0.25    --  110.71-111.00 -90.00  142
 37  ω     31.00  74.00   0.50    0.25    --  110.71 -63.00  60.00   86
 38  ω     31.00  56.00   0.50    0.25    --  110.71 -50.00  60.00   50
 39  ω     27.00  76.00   0.50    0.25    --  110.71 -63.00 120.00   98
 40  ω     27.00  98.00   0.50    0.25    --  110.71 -77.00  60.00  142
 41  ω     31.00  58.00   0.50    0.25    --  110.71 -63.00 -90.00   54
 42  ω     28.00  75.00   0.50    0.25    --  110.71 -63.00 -30.00   94
 43  ω     27.00  52.00   0.50    0.25    --  110.71 -50.00-120.00   50
 44  ω     29.00  74.00   0.50    0.25    --  110.71 -63.00-180.00   90
 45  ω     27.00  52.00   0.50    0.25    --  110.71-111.00-180.00   50
 46  ω     14.00  46.00   0.50    0.25    --  110.71   0.00 -30.00   64
 47  ω     21.00  64.00   0.50    0.25    --  110.71 -91.00  60.00   86
 48  ω     28.00  71.00   0.50    0.25    --  110.71 -63.00 150.00   86
 49  ω     28.00  53.00   0.50    0.06    --    0.00-137.00-110.00   50
 50  ω    -22.00  16.00   0.50    0.25    --  -55.36  15.00-150.00   76
 51  ω    -47.00 -19.00   0.50    0.25    -- -102.00  50.00-180.00   56
 52  ω    -52.00 -19.00   0.50    0.25    -- -102.00  50.00 -90.00   66
 53  ω    -53.00 -27.00   0.50    0.25    -- -102.00  50.00 -60.00   52
 54  ω    -44.00 -19.00   0.50    0.25    -- -102.00  50.00   0.00   50
 55  ω    -53.00 -21.00   0.50    0.25    -- -102.00 131.00 136.00   64
 56  ω    -65.00 -40.00   0.50    0.25    -- -102.00 178.00 150.00   50
 57  ω    -73.00 -48.00   0.50    0.06    --    0.00 137.00 -47.00   50
 58  ω   -119.00 -52.00   0.50    0.25    -- -102.00 137.00 -47.00  134
 59  ω   -147.00-100.00   0.50    0.25    -- -102.00 178.00 150.00   94
 60  ω    -87.00 -62.00   0.50    0.25    -- -102.00 -63.00 -60.00   50
 61  ω   -133.00 -75.00   0.50    0.25    --  -55.36-137.00-110.00  116
 62  ω   -142.00 -74.00   0.50    0.25    --  -55.36-125.00 -30.00  136
 63  ω   -140.00 -72.00   0.50    0.25    --  -55.36-131.00  65.00  136
 64  ω   -108.00 -83.00   0.50    0.25    --  -55.36-125.00 150.00   50
 65  ω   -140.00-115.00   0.50    0.25    --  -55.36-125.00 150.00   50
 66  ω   -171.00-104.00   0.50    0.25    -- -102.00 -63.00 -60.00  134
 67  ω   -145.00-120.00   0.50    0.25    -- -102.00-137.00-110.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0618906000
_diffrn_orient_matrix_UB_12      -0.1088797000
_diffrn_orient_matrix_UB_13      0.0150200000
_diffrn_orient_matrix_UB_21      0.0117642000
_diffrn_orient_matrix_UB_22      -0.0098295000
_diffrn_orient_matrix_UB_23      -0.0793196000
_diffrn_orient_matrix_UB_31      0.1251734000
_diffrn_orient_matrix_UB_32      -0.0826984000
_diffrn_orient_matrix_UB_33      0.0019891000
_diffrn_oxdiff_digest_frames     
;
013fd1001ca0e8396d6457f30a3f7d180f000501c3e
;
_diffrn_oxdiff_digest_hkl        
;
01fa085c53ab132bf0ef97540a6e122747fe7a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7518
_reflns_number_total             9289
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         0.5156
_refine_diff_density_min         -0.3837
_refine_diff_density_rms         0.0571
_refine_ls_d_res_high            0.8140
_refine_ls_d_res_low             19.0773
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    103
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.0375
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+0.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2053
_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 Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C7(H7a,H7b), C37(H37a,H37b), C8(H8a,H8b), C36(H36a,H36b),
 C23(H23a,H23b), C44(H44a,H44b), C21(H21a,H21b), C45(H45a,H45b), C20(H20a,H20b),
  C22(H22a,H22b), C47(H47a,H47b), C35(H35a,H35b), C46(H46a,H46b), C34(H34a,
 H34b), C30(H30a,H30b), C33(H33a,H33b), C31(H31a,H31b), C32(H32a,H32b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C6(H6), C39(H39), C10(H10), C5(H5), C3(H3), C2(H2), C11(H11),
 C41(H41), C13(H13), C28(H28), C14(H14), C18(H18), C17(H17), C12(H12), C40(H40),
  C16(H16), C27(H27), C25(H25), C26(H26), C15(H15)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_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
Fe1 Fe 0.83122(4) 0.19329(5) 0.07688(3) 0.07004(19) Uani 1.000000 .
P1 P 0.08608(9) 0.79285(9) 0.21766(6) 0.0830(3) Uani 1.000000 .
O8 O 0.5194(2) 0.1354(2) 0.44078(11) 0.0686(5) Uani 1.000000 .
O3 O 0.4814(2) 0.5253(2) 0.16714(12) 0.0763(6) Uani 1.000000 .
O9 O 0.6039(2) 0.00286(19) 0.33768(12) 0.0719(6) Uani 1.000000 .
O10 O 0.4914(2) -0.0312(2) 0.21955(12) 0.0765(6) Uani 1.000000 .
O7 O 0.2862(2) 0.3072(2) 0.55390(13) 0.0808(7) Uani 1.000000 .
O2 O 0.3534(2) 0.3852(2) 0.10427(13) 0.0736(6) Uani 1.000000 .
N1 N 0.4823(2) 0.2285(2) 0.21914(12) 0.0558(5) Uani 1.000000 .
H1a H 0.4747(2) 0.1525(2) 0.21892(12) 0.0670(6) Uiso 1.000000 R
H1b H 0.4432(2) 0.2719(2) 0.18503(12) 0.0670(6) Uiso 1.000000 R
O1 O 0.3489(3) 0.1348(2) 0.13113(14) 0.0875(7) Uani 1.000000 .
O4 O 0.5502(3) 0.5132(3) 0.28800(16) 0.1149(11) Uani 1.000000 .
C1 C 0.2877(3) 0.2711(3) 0.29883(15) 0.0641(7) Uani 1.000000 .
C38 C 0.6391(3) 0.0823(3) 0.43685(17) 0.0643(7) Uani 1.000000 .
C43 C 0.6856(3) 0.0119(3) 0.38087(17) 0.0659(7) Uani 1.000000 .
C7 C 0.4215(3) 0.2718(3) 0.28828(16) 0.0705(8) Uani 1.000000 .
H7a H 0.4585(3) 0.2213(3) 0.32578(16) 0.0846(10) Uiso 1.000000 R
H7b H 0.4334(3) 0.3521(3) 0.29024(16) 0.0846(10) Uiso 1.000000 R
F1 F 0.0772(3) 0.7047(4) 0.1640(2) 0.1657(16) Uani 1.000000 .
O6 O 0.1848(4) 0.5216(3) 0.4743(3) 0.1354(14) Uani 1.000000 .
F3 F -0.0435(3) 0.8615(3) 0.2055(2) 0.1551(14) Uani 1.000000 .
C9 C 0.6657(3) 0.1880(3) 0.13356(17) 0.0624(7) Uani 1.000000 .
C37 C 0.4673(3) 0.1995(3) 0.49988(16) 0.0653(7) Uani 1.000000 .
H37a H 0.4748(3) 0.1474(3) 0.54278(16) 0.0783(9) Uiso 1.000000 R
H37b H 0.5088(3) 0.2644(3) 0.50100(16) 0.0783(9) Uiso 1.000000 R
C8 C 0.6140(3) 0.2346(3) 0.20246(15) 0.0604(7) Uani 1.000000 .
H8a H 0.6235(3) 0.3164(3) 0.20107(15) 0.0725(8) Uiso 1.000000 R
H8b H 0.6575(3) 0.1880(3) 0.23878(15) 0.0725(8) Uiso 1.000000 R
C29 C 0.6231(3) 0.5573(3) 0.2344(2) 0.0782(9) Uani 1.000000 .
F5 F 0.2156(3) 0.7212(4) 0.2291(2) 0.1592(15) Uani 1.000000 .
C4 C 0.0380(3) 0.2693(4) 0.31278(19) 0.0792(9) Uani 1.000000 .
F6 F 0.0966(4) 0.8776(4) 0.2700(3) 0.1835(19) Uani 1.000000 .
C36 C 0.3364(3) 0.2468(3) 0.49354(17) 0.0692(8) Uani 1.000000 .
H36a H 0.2950(3) 0.1822(3) 0.49133(17) 0.0830(9) Uiso 1.000000 R
H36b H 0.3286(3) 0.3009(3) 0.45146(17) 0.0830(9) Uiso 1.000000 R
C42 C 0.8060(3) -0.0438(3) 0.3724(2) 0.0820(10) Uani 1.000000 .
H42 H 0.8375(3) -0.0883(3) 0.3344(2) 0.0984(12) Uiso 1.000000 R
C23 C 0.4198(4) 0.5654(3) 0.1079(2) 0.0870(11) Uani 1.000000 .
H23a H 0.3934(4) 0.6512(3) 0.1055(2) 0.1044(13) Uiso 1.000000 R
H23b H 0.4747(4) 0.5457(3) 0.0654(2) 0.1044(13) Uiso 1.000000 R
C24 C 0.5848(3) 0.5677(3) 0.1692(2) 0.0771(9) Uani 1.000000 .
C6 C 0.2034(3) 0.3749(3) 0.2914(2) 0.0785(9) Uani 1.000000 .
H6 H 0.2294(3) 0.4472(3) 0.2814(2) 0.0942(11) Uiso 1.000000 R
C39 C 0.7138(3) 0.0916(4) 0.4840(2) 0.0819(10) Uani 1.000000 .
H39 H 0.6836(3) 0.1372(4) 0.5216(2) 0.0983(12) Uiso 1.000000 R
O5 O 0.3779(5) 0.6489(4) 0.4025(3) 0.1502(16) Uani 1.000000 .
C10 C 0.6526(3) 0.2499(4) 0.06645(18) 0.0768(9) Uani 1.000000 .
H10 H 0.6130(3) 0.3284(4) 0.05817(18) 0.0922(11) Uiso 1.000000 R
C44 C 0.6307(4) -0.1028(3) 0.30167(18) 0.0767(9) Uani 1.000000 .
H44a H 0.6944(4) -0.0966(3) 0.26227(18) 0.0920(11) Uiso 1.000000 R
H44b H 0.6588(4) -0.1714(3) 0.33310(18) 0.0920(11) Uiso 1.000000 R
C5 C 0.0799(3) 0.3735(4) 0.2986(2) 0.0837(10) Uani 1.000000 .
H5 H 0.0247(3) 0.4449(4) 0.2937(2) 0.1005(12) Uiso 1.000000 R
C21 C 0.2585(3) 0.3304(4) 0.0927(2) 0.0895(11) Uani 1.000000 .
H21a H 0.1999(3) 0.3276(4) 0.1349(2) 0.1075(14) Uiso 1.000000 R
H21b H 0.2168(3) 0.3766(4) 0.0555(2) 0.1075(14) Uiso 1.000000 R
C45 C 0.5185(4) -0.1170(3) 0.2765(2) 0.0835(10) Uani 1.000000 .
H45a H 0.4510(4) -0.1077(3) 0.3144(2) 0.1002(12) Uiso 1.000000 R
H45b H 0.5296(4) -0.1963(3) 0.2617(2) 0.1002(12) Uiso 1.000000 R
C20 C 0.3105(4) 0.2078(4) 0.0729(2) 0.0866(11) Uani 1.000000 .
H20a H 0.3789(4) 0.2094(4) 0.0358(2) 0.1040(13) Uiso 1.000000 R
H20b H 0.2496(4) 0.1762(4) 0.0555(2) 0.1040(13) Uiso 1.000000 R
F2 F 0.1502(4) 0.8671(5) 0.1564(2) 0.1917(19) Uani 1.000000 .
C3 C 0.1217(4) 0.1664(4) 0.3215(3) 0.0992(13) Uani 1.000000 .
H3 H 0.0952(4) 0.0946(4) 0.3322(3) 0.1190(16) Uiso 1.000000 R
F4 F 0.0243(5) 0.7171(5) 0.2771(3) 0.203(2) Uani 1.000000 .
C2 C 0.2452(4) 0.1663(3) 0.3149(3) 0.0924(12) Uani 1.000000 .
H2 H 0.2997(4) 0.0949(3) 0.3213(3) 0.1109(14) Uiso 1.000000 R
C22 C 0.3127(4) 0.5079(3) 0.1137(2) 0.0850(11) Uani 1.000000 .
H22a H 0.2623(4) 0.5456(3) 0.0783(2) 0.1019(13) Uiso 1.000000 R
H22b H 0.2643(4) 0.5171(3) 0.1594(2) 0.1019(13) Uiso 1.000000 R
C11 C 0.7093(4) 0.1729(6) 0.0144(2) 0.1004(14) Uani 1.000000 .
H11 H 0.7149(4) 0.1923(6) -0.0338(2) 0.1205(17) Uiso 1.000000 R
C41 C 0.8803(4) -0.0340(4) 0.4200(3) 0.0980(13) Uani 1.000000 .
H41 H 0.9613(4) -0.0727(4) 0.4144(3) 0.1176(15) Uiso 1.000000 R
C13 C 0.7297(4) 0.0710(4) 0.1221(3) 0.0921(12) Uani 1.000000 .
H13 H 0.7516(4) 0.0095(4) 0.1561(3) 0.1105(14) Uiso 1.000000 R
C47 C 0.3975(5) 0.0157(4) 0.1161(3) 0.1093(16) Uani 1.000000 .
H47a H 0.3463(5) -0.0106(4) 0.0882(3) 0.1311(19) Uiso 1.000000 R
H47b H 0.4784(5) 0.0103(4) 0.0896(3) 0.1311(19) Uiso 1.000000 R
C35 C 0.1603(4) 0.3602(4) 0.5569(2) 0.0953(12) Uani 1.000000 .
H35a H 0.1261(4) 0.3286(4) 0.5223(2) 0.1144(15) Uiso 1.000000 R
H35b H 0.1178(4) 0.3392(4) 0.6028(2) 0.1144(15) Uiso 1.000000 R
C28 C 0.7303(4) 0.5931(4) 0.2394(3) 0.1086(16) Uani 1.000000 .
H28 H 0.7588(4) 0.5843(4) 0.2823(3) 0.1304(19) Uiso 1.000000 R
C14 C 0.9208(5) 0.2971(6) 0.1177(3) 0.1104(15) Uani 1.000000 .
H14 H 0.8860(5) 0.3505(6) 0.1510(3) 0.1325(19) Uiso 1.000000 R
C18 C 0.9745(4) 0.1815(6) 0.1305(3) 0.1094(15) Uani 1.000000 .
H18 H 0.9833(4) 0.1430(6) 0.1749(3) 0.1313(18) Uiso 1.000000 R
C17 C 1.0135(4) 0.1299(6) 0.0698(3) 0.1175(18) Uani 1.000000 .
H17 H 1.0516(4) 0.0508(6) 0.0663(3) 0.141(2) Uiso 1.000000 R
C12 C 0.7541(4) 0.0662(5) 0.0469(3) 0.1077(16) Uani 1.000000 .
H12 H 0.7947(4) -0.0004(5) 0.0243(3) 0.1292(19) Uiso 1.000000 R
C40 C 0.8350(4) 0.0327(5) 0.4753(3) 0.1026(14) Uani 1.000000 .
H40 H 0.8853(4) 0.0388(5) 0.5074(3) 0.1231(16) Uiso 1.000000 R
C46 C 0.4031(6) -0.0614(4) 0.1841(3) 0.1162(18) Uani 1.000000 .
H46a H 0.4255(6) -0.1446(4) 0.1751(3) 0.139(2) Uiso 1.000000 R
H46b H 0.3241(6) -0.0489(4) 0.2129(3) 0.139(2) Uiso 1.000000 R
C19 C -0.0966(4) 0.2674(5) 0.3196(3) 0.1093(15) Uani 1.000000 .
H19a H -0.1311(9) 0.265(4) 0.3682(3) 0.164(2) Uiso 1.000000 GR
H19b H -0.1369(7) 0.3377(18) 0.2947(18) 0.164(2) Uiso 1.000000 GR
H19c H -0.1070(4) 0.198(2) 0.300(2) 0.164(2) Uiso 1.000000 GR
C34 C 0.1414(5) 0.4902(5) 0.5436(3) 0.1163(17) Uani 1.000000 .
H34a H 0.1837(5) 0.5216(5) 0.5744(3) 0.140(2) Uiso 1.000000 R
H34b H 0.0554(5) 0.5241(5) 0.5533(3) 0.140(2) Uiso 1.000000 R
C16 C 0.9890(5) 0.2104(7) 0.0149(3) 0.1218(19) Uani 1.000000 .
H16 H 1.0079(5) 0.1967(7) -0.0322(3) 0.146(2) Uiso 1.000000 R
C30 C 0.5627(7) 0.5208(6) 0.3585(3) 0.135(2) Uani 1.000000 .
H30a H 0.6167(7) 0.4498(6) 0.3751(3) 0.162(3) Uiso 1.000000 R
H30b H 0.5988(7) 0.5888(6) 0.3611(3) 0.162(3) Uiso 1.000000 R
C27 C 0.7940(6) 0.6418(6) 0.1805(5) 0.149(3) Uani 1.000000 .
H27 H 0.8658(6) 0.6658(6) 0.1840(5) 0.179(3) Uiso 1.000000 R
C33 C 0.1838(6) 0.6438(6) 0.4571(7) 0.212(5) Uani 1.000000 .
H33a H 0.1014(6) 0.6850(6) 0.4523(7) 0.254(6) Uiso 1.000000 R
H33b H 0.2095(6) 0.6756(6) 0.4949(7) 0.254(6) Uiso 1.000000 R
C25 C 0.6506(6) 0.6176(6) 0.1123(3) 0.132(2) Uani 1.000000 .
H25 H 0.6246(6) 0.6262(6) 0.0686(3) 0.159(2) Uiso 1.000000 R
C31 C 0.4423(9) 0.5330(6) 0.4045(3) 0.162(3) Uani 1.000000 .
H31a H 0.4554(9) 0.5054(6) 0.4524(3) 0.195(4) Uiso 1.000000 R
H31b H 0.3944(9) 0.4827(6) 0.3898(3) 0.195(4) Uiso 1.000000 R
C26 C 0.7549(8) 0.6551(8) 0.1189(5) 0.180(3) Uani 1.000000 .
H26 H 0.7982(8) 0.6900(8) 0.0799(5) 0.216(4) Uiso 1.000000 R
C32 C 0.2613(11) 0.6656(8) 0.3940(5) 0.221(6) Uani 1.000000 .
H32a H 0.2354(11) 0.7468(8) 0.3747(5) 0.265(7) Uiso 1.000000 R
H32b H 0.2532(11) 0.6132(8) 0.3604(5) 0.265(7) Uiso 1.000000 R
C15 C 0.9282(6) 0.3213(6) 0.0423(5) 0.145(3) Uani 1.000000 .
H15 H 0.8998(6) 0.3928(6) 0.0171(5) 0.174(3) 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
Fe1 C9 2.025(3) . ?
Fe1 C10 2.033(3) . ?
Fe1 C11 2.050(4) . ?
Fe1 C13 2.035(4) . ?
Fe1 C14 2.029(5) . ?
Fe1 C18 2.045(4) . ?
Fe1 C17 2.034(4) . ?
Fe1 C12 2.044(5) . ?
Fe1 C16 2.020(4) . ?
Fe1 C15 2.011(5) . ?
P1 F1 1.572(3) . ?
P1 F3 1.559(3) . ?
P1 F5 1.565(3) . ?
P1 F6 1.529(3) . ?
P1 F2 1.552(4) . ?
P1 F4 1.527(4) . ?
O8 C38 1.364(4) . ?
O8 C37 1.421(4) . ?
O3 C23 1.423(4) . ?
O3 C24 1.371(4) . ?
O9 C43 1.376(4) . ?
O9 C44 1.433(4) . ?
O10 C45 1.419(4) . ?
O10 C46 1.428(5) . ?
O7 C36 1.415(4) . ?
O7 C35 1.427(4) . ?
O2 C21 1.419(4) . ?
O2 C22 1.419(4) . ?
N1 C7 1.499(4) . ?
N1 C8 1.492(4) . ?
O1 C20 1.397(5) . ?
O1 C47 1.417(5) . ?
O4 C29 1.339(5) . ?
O4 C30 1.414(6) . ?
C1 C7 1.501(5) . ?
C1 C6 1.377(5) . ?
C1 C2 1.378(5) . ?
C38 C43 1.403(4) . ?
C38 C39 1.374(5) . ?
C43 C42 1.377(5) . ?
O6 C34 1.387(7) . ?
O6 C33 1.407(7) . ?
C9 C8 1.487(4) . ?
C9 C10 1.422(5) . ?
C9 C13 1.419(5) . ?
C37 C36 1.492(4) . ?
C29 C24 1.389(6) . ?
C29 C28 1.387(6) . ?
C4 C5 1.366(6) . ?
C4 C3 1.368(6) . ?
C4 C19 1.518(6) . ?
C42 C41 1.378(6) . ?
C23 C22 1.487(6) . ?
C24 C25 1.366(6) . ?
C6 C5 1.390(5) . ?
C39 C40 1.395(6) . ?
O5 C31 1.382(8) . ?
O5 C32 1.332(11) . ?
C10 C11 1.412(6) . ?
C44 C45 1.485(6) . ?
C21 C20 1.486(6) . ?
C3 C2 1.387(6) . ?
C11 C12 1.351(8) . ?
C41 C40 1.367(6) . ?
C13 C12 1.446(7) . ?
C47 C46 1.502(7) . ?
C35 C34 1.467(7) . ?
C28 C27 1.374(10) . ?
C14 C18 1.357(8) . ?
C14 C15 1.449(9) . ?
C18 C17 1.355(7) . ?
C17 C16 1.350(8) . ?
C16 C15 1.441(9) . ?
C30 C31 1.495(10) . ?
C27 C26 1.325(11) . ?
C33 C32 1.414(14) . ?
C25 C26 1.373(9) . ?

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
C10 Fe1 C9 41.01(14) . . ?
C11 Fe1 C9 68.90(15) . . ?
C11 Fe1 C10 40.46(16) . . ?
C13 Fe1 C9 40.89(14) . . ?
C13 Fe1 C10 68.21(17) . . ?
C13 Fe1 C11 68.2(2) . . ?
C14 Fe1 C9 111.48(18) . . ?
C14 Fe1 C10 120.3(2) . . ?
C14 Fe1 C11 151.0(3) . . ?
C14 Fe1 C13 132.2(2) . . ?
C18 Fe1 C9 117.70(18) . . ?
C18 Fe1 C10 150.99(19) . . ?
C18 Fe1 C11 167.8(2) . . ?
C18 Fe1 C13 109.3(2) . . ?
C18 Fe1 C14 38.9(2) . . ?
C17 Fe1 C9 146.1(2) . . ?
C17 Fe1 C10 170.04(19) . . ?
C17 Fe1 C11 130.1(2) . . ?
C17 Fe1 C13 113.4(2) . . ?
C17 Fe1 C14 66.6(2) . . ?
C17 Fe1 C18 38.8(2) . . ?
C12 Fe1 C9 68.56(14) . . ?
C12 Fe1 C10 66.52(19) . . ?
C12 Fe1 C11 38.5(2) . . ?
C12 Fe1 C13 41.5(2) . . ?
C12 Fe1 C14 170.4(3) . . ?
C12 Fe1 C18 131.9(3) . . ?
C12 Fe1 C17 107.7(2) . . ?
C16 Fe1 C9 175.0(2) . . ?
C16 Fe1 C10 134.2(2) . . ?
C16 Fe1 C11 108.2(2) . . ?
C16 Fe1 C13 142.6(3) . . ?
C16 Fe1 C14 68.9(2) . . ?
C16 Fe1 C18 66.0(2) . . ?
C16 Fe1 C17 38.9(2) . . ?
C16 Fe1 C12 111.9(2) . . ?
C15 Fe1 C9 135.1(3) . . ?
C15 Fe1 C10 111.8(2) . . ?
C15 Fe1 C11 116.1(3) . . ?
C15 Fe1 C13 173.8(3) . . ?
C15 Fe1 C14 42.0(3) . . ?
C15 Fe1 C18 67.5(3) . . ?
C15 Fe1 C17 67.8(3) . . ?
C15 Fe1 C12 144.5(3) . . ?
C15 Fe1 C16 41.9(3) . . ?
F3 P1 F1 88.3(2) . . ?
F5 P1 F1 90.3(2) . . ?
F5 P1 F3 178.6(2) . . ?
F6 P1 F1 179.2(2) . . ?
F6 P1 F3 92.5(2) . . ?
F6 P1 F5 88.9(2) . . ?
F2 P1 F1 88.7(3) . . ?
F2 P1 F3 93.3(3) . . ?
F2 P1 F5 87.2(3) . . ?
F2 P1 F6 91.2(3) . . ?
F4 P1 F1 90.2(3) . . ?
F4 P1 F3 87.4(3) . . ?
F4 P1 F5 92.2(3) . . ?
F4 P1 F6 89.9(3) . . ?
F4 P1 F2 178.7(3) . . ?
C37 O8 C38 117.3(2) . . ?
C24 O3 C23 117.2(3) . . ?
C44 O9 C43 116.0(3) . . ?
C46 O10 C45 110.8(3) . . ?
C35 O7 C36 114.6(3) . . ?
C22 O2 C21 112.4(3) . . ?
C8 N1 C7 114.5(2) . . ?
C47 O1 C20 112.7(3) . . ?
C30 O4 C29 121.8(4) . . ?
C6 C1 C7 121.2(3) . . ?
C2 C1 C7 121.2(3) . . ?
C2 C1 C6 117.6(3) . . ?
C43 C38 O8 116.0(3) . . ?
C39 C38 O8 124.6(3) . . ?
C39 C38 C43 119.4(3) . . ?
C38 C43 O9 116.0(3) . . ?
C42 C43 O9 124.1(3) . . ?
C42 C43 C38 119.9(3) . . ?
C1 C7 N1 111.2(2) . . ?
C33 O6 C34 115.1(7) . . ?
C8 C9 Fe1 128.7(2) . . ?
C10 C9 Fe1 69.77(18) . . ?
C10 C9 C8 126.3(3) . . ?
C13 C9 Fe1 69.9(2) . . ?
C13 C9 C8 126.7(3) . . ?
C13 C9 C10 106.9(3) . . ?
C36 C37 O8 107.6(2) . . ?
C9 C8 N1 110.1(2) . . ?
C24 C29 O4 115.5(3) . . ?
C28 C29 O4 125.5(4) . . ?
C28 C29 C24 119.0(4) . . ?
C3 C4 C5 117.6(4) . . ?
C19 C4 C5 121.4(4) . . ?
C19 C4 C3 121.1(4) . . ?
C37 C36 O7 106.4(3) . . ?
C41 C42 C43 120.3(4) . . ?
C22 C23 O3 109.7(3) . . ?
C29 C24 O3 116.2(3) . . ?
C25 C24 O3 124.6(4) . . ?
C25 C24 C29 119.2(4) . . ?
C5 C6 C1 121.0(3) . . ?
C40 C39 C38 119.9(4) . . ?
C32 O5 C31 116.8(6) . . ?
C9 C10 Fe1 69.21(18) . . ?
C11 C10 Fe1 70.4(2) . . ?
C11 C10 C9 108.9(4) . . ?
C45 C44 O9 108.7(3) . . ?
C6 C5 C4 121.3(3) . . ?
C20 C21 O2 109.5(3) . . ?
C44 C45 O10 110.4(3) . . ?
C21 C20 O1 109.9(3) . . ?
C2 C3 C4 121.9(4) . . ?
C3 C2 C1 120.6(4) . . ?
C23 C22 O2 109.3(3) . . ?
C10 C11 Fe1 69.1(2) . . ?
C12 C11 Fe1 70.5(3) . . ?
C12 C11 C10 108.0(4) . . ?
C40 C41 C42 120.1(4) . . ?
C9 C13 Fe1 69.2(2) . . ?
C12 C13 Fe1 69.6(3) . . ?
C12 C13 C9 106.3(4) . . ?
C46 C47 O1 108.5(4) . . ?
C34 C35 O7 111.9(4) . . ?
C27 C28 C29 119.6(6) . . ?
C18 C14 Fe1 71.2(3) . . ?
C15 C14 Fe1 68.3(3) . . ?
C15 C14 C18 106.7(6) . . ?
C14 C18 Fe1 69.9(3) . . ?
C17 C18 Fe1 70.2(3) . . ?
C17 C18 C14 110.6(5) . . ?
C18 C17 Fe1 71.0(3) . . ?
C16 C17 Fe1 70.0(3) . . ?
C16 C17 C18 109.9(6) . . ?
C11 C12 Fe1 71.0(3) . . ?
C13 C12 Fe1 68.9(2) . . ?
C13 C12 C11 109.9(4) . . ?
C41 C40 C39 120.4(4) . . ?
C47 C46 O10 108.7(4) . . ?
C35 C34 O6 109.8(4) . . ?
C17 C16 Fe1 71.1(3) . . ?
C15 C16 Fe1 68.7(3) . . ?
C15 C16 C17 107.8(5) . . ?
C31 C30 O4 111.3(5) . . ?
C26 C27 C28 121.1(6) . . ?
C32 C33 O6 112.0(8) . . ?
C26 C25 C24 120.6(6) . . ?
C30 C31 O5 112.7(6) . . ?
C25 C26 C27 120.4(7) . . ?
C33 C32 O5 113.2(7) . . ?
C14 C15 Fe1 69.6(3) . . ?
C16 C15 Fe1 69.4(3) . . ?
C16 C15 C14 105.0(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# 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_200317_horie_8_+30
_database_code_depnum_ccdc_archive 'CCDC 2033805'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_formula_moiety         'C12 H16 Fe N, F6 P, C H2 Cl2, C20 H24 O6'
_chemical_formula_sum            'C33 H42 Cl2 F6 Fe N O6 P'
_chemical_formula_weight         820.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClFePF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8233(3)
_cell_length_b                   11.6256(3)
_cell_length_c                   16.7174(5)
_cell_angle_alpha                94.917(2)
_cell_angle_beta                 95.464(2)
_cell_angle_gamma                104.784(3)
_cell_volume                     1825.52(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      71.1620
_cell_measurement_theta_min      2.6780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Lump
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.195
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      303(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  43.00   0.50    0.05    --    0.00-121.00 -59.00   50
  2  ω     36.00  72.00   0.50    0.07    --   55.36-121.00 -59.00   72
  3  ω     42.00  67.00   0.50    0.07    --  110.71-121.00 -59.00   50
  4  ω     66.00 106.00   0.50    0.07    --  110.71-111.00-120.00   80
  5  ω     24.00  50.00   0.50    0.07    --  110.71-111.00-120.00   52
  6  ω     20.00  69.00   0.50    0.07    --  110.71-111.00 -60.00   98
  7  ω     26.00  59.00   0.50    0.07    --  110.71 -50.00 -60.00   66
  8  ω     27.00  58.00   0.50    0.07    --  110.71 -50.00 -30.00   62
  9  ω     26.00  59.00   0.50    0.07    --  110.71 -50.00   0.00   66
 10  ω     26.00  51.00   0.50    0.07    --  110.71 -50.00  60.00   50
 11  ω     27.00  53.00   0.50    0.07    --  110.71 -50.00  90.00   52
 12  ω     13.00  53.00   0.50    0.07    --   55.36 -45.00 150.00   80
 13  ω     33.00  58.00   0.50    0.05    --    0.00-151.00 139.00   50
 14  ω     80.00 105.00   0.50    0.07    --   55.36-151.00 139.00   50
 15  ω     64.00 130.00   0.50    0.07    --  110.71-151.00 139.00  132
 16  ω     32.00  60.00   0.50    0.07    --  110.71-151.00 139.00   56
 17  ω     33.00 107.00   0.50    0.07    --  110.71-111.00 -30.00  148
 18  ω     26.00  58.00   0.50    0.07    --  110.71 -50.00-150.00   64
 19  ω     32.00  58.00   0.50    0.07    --  110.71 -50.00-180.00   52
 20  ω     23.00 106.00   0.50    0.07    --  110.71-111.00-150.00  166
 21  ω     26.00  58.00   0.50    0.07    --  110.71 -50.00 -90.00   64
 22  ω     25.00  70.00   0.50    0.05    --    0.00  19.00 -60.00   90
 23  ω     35.00  61.00   0.50    0.05    --    0.00  19.00-150.00   52
 24  ω     -7.00  31.00   0.50    0.05    --    0.00  19.00-150.00   76
 25  ω    -22.00  20.00   0.50    0.05    --    0.00  19.00 -60.00   84
 26  ω    -31.00  23.00   0.50    0.07    --  -55.36  30.00   0.00  108
 27  ω    -20.00  18.00   0.50    0.07    --  -55.36  15.00  60.00   76
 28  ω    -21.00  13.00   0.50    0.07    --  -55.36  15.00   0.00   68
 29  ω    -33.00  22.00   0.50    0.07    --  -55.36  30.00 -60.00  110
 30  ω    -20.00  27.00   0.50    0.07    --  -55.36  15.00-120.00   94
 31  ω    -45.00 -20.00   0.50    0.05    --    0.00 121.00  22.00   50
 32  ω    -32.00   8.00   0.50    0.07    --  -55.36  30.00  30.00   80
 33  ω    -13.00  12.00   0.50    0.07    --  -55.36  15.00 150.00   50
 34  ω    -77.00 -51.00   0.50    0.07    -- -102.00 121.00  22.00   52
 35  ω    -92.00 -40.00   0.50    0.07    -- -102.00 178.00   0.00  104
 36  ω   -108.00 -59.00   0.50    0.07    --  -55.36 121.00  22.00   98
 37  ω   -143.00 -49.00   0.50    0.07    -- -102.00 178.00-150.00  188
 38  ω   -102.00 -62.00   0.50    0.07    --  -55.36 151.00-176.00   80
 39  ω    -57.00 -32.00   0.50    0.05    --    0.00 151.00-176.00   50
 40  ω     62.00 125.00   0.50    0.07    --   55.36 151.00-176.00  126
 41  ω     84.00 138.00   0.50    0.07    --   55.36 125.00 -90.00  108
 42  ω     88.00 115.00   0.50    0.07    --   55.36 121.00  22.00   54
 43  ω     81.00 106.00   0.50    0.07    --  110.71 121.00  22.00   50
 44  ω     87.00 129.00   0.50    0.07    --  110.71 111.00   0.00   84
 45  ω     91.00 126.00   0.50    0.07    --  110.71 178.00 -90.00   70
 46  ω    109.00 146.00   0.50    0.07    --  110.71 178.00-150.00   74
 47  ω    135.00 160.00   0.50    0.07    --  110.71 111.00-120.00   50
 48  ω     93.00 131.00   0.50    0.07    --  110.71 111.00-120.00   76
 49  ω     89.00 146.00   0.50    0.07    --  110.71 178.00-120.00  114
 50  ω     67.00  92.00   0.50    0.07    --  110.71 151.00-176.00   50
 51  ω     51.00  87.00   0.50    0.07    --  110.71 178.00-150.00   72
 52  ω     47.00  75.00   0.50    0.07    --  110.71 178.00 -90.00   56
 53  ω     49.00  81.00   0.50    0.07    --  110.71 178.00-120.00   64
 54  ω    135.00 161.00   0.50    0.07    --  110.71 111.00  90.00   52
 55  ω    145.00 170.00   0.50    0.07    --  110.71 111.00 120.00   50
 56  ω    117.00 144.00   0.50    0.07    --  110.71 178.00 120.00   54
 57  ω     95.00 121.00   0.50    0.07    --  110.71 111.00 120.00   52
 58  ω     87.00 115.00   0.50    0.07    --  110.71 111.00  90.00   56
 59  ω     73.00  99.00   0.50    0.07    --  110.71 178.00 120.00   52
 60  ω   -124.00 -28.00   0.50    0.07    -- -102.00 151.00-176.00  192
 61  ω    -59.00 -34.00   0.50    0.07    -- -102.00 111.00-180.00   50
 62  ω   -108.00 -66.00   0.50    0.07    -- -102.00 111.00-180.00   84
 63  ω   -127.00 -92.00   0.50    0.07    -- -102.00 -63.00   0.00   70
 64  ω   -131.00-101.00   0.50    0.07    -- -102.00-121.00 -59.00   60
 65  ω   -138.00 -78.00   0.50    0.07    --  -55.36-121.00 -59.00  120
 66  ω   -139.00 -81.00   0.50    0.07    --  -55.36-125.00  30.00  116
 67  ω    -88.00 -63.00   0.50    0.07    --  -55.36-151.00 139.00   50
 68  ω   -174.00-149.00   0.50    0.07    -- -102.00 -63.00   0.00   50
 69  ω   -139.00 -83.00   0.50    0.07    -- -102.00-111.00-120.00  112
 70  ω   -149.00 -83.00   0.50    0.07    -- -102.00 -91.00-120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641952000
_diffrn_orient_matrix_UB_12      -0.0475586000
_diffrn_orient_matrix_UB_13      -0.0879950000
_diffrn_orient_matrix_UB_21      -0.0917632000
_diffrn_orient_matrix_UB_22      -0.1132947000
_diffrn_orient_matrix_UB_23      0.0291825000
_diffrn_orient_matrix_UB_31      -0.1189994000
_diffrn_orient_matrix_UB_32      0.0627226000
_diffrn_orient_matrix_UB_33      0.0094145000
_diffrn_oxdiff_digest_frames     
;
01b2e62a7402a8addb39a73ebe0eaec1020005064d6
;
_diffrn_oxdiff_digest_hkl        
;
01b2448db2830e088b895625bc306d94cd8342
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5899
_reflns_number_total             6904
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.7357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1587
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C43(H43A,H43B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B),
 C17(H17A,H17B), C31(H31A,H31B), C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B),
  C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C39(H39), C37(H37), C40(H40), C41(H41), C34(H34), C21(H21),
 C36(H36), C35(H35), C24(H24), C48(H48), C23(H23), C47(H47), C49(H49), C46(H46),
  C50(H50), C22(H22)
2.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.28764(5) 0.74558(4) 0.93193(3) 0.04922(17) Uani 1 1 d . . . . .
P1 P 0.20716(10) 0.26700(8) 0.78198(6) 0.0617(2) Uani 1 1 d . . . . .
Cl9 Cl 0.53763(18) 0.01800(14) 0.70134(12) 0.1320(6) Uani 1 1 d . . . . .
Cl11 Cl 0.3202(2) 0.02024(15) 0.57182(10) 0.1254(5) Uani 1 1 d . . . . .
O30 O 0.7248(2) 0.63059(19) 0.80044(12) 0.0544(5) Uani 1 1 d . . . . .
O13 O 0.8321(2) 0.82549(18) 0.73729(12) 0.0525(5) Uani 1 1 d . . . . .
O19 O 0.8135(2) 0.58514(19) 0.51523(12) 0.0560(5) Uani 1 1 d . . . . .
O16 O 0.9761(3) 0.81130(19) 0.60210(13) 0.0563(5) Uani 1 1 d . . . . .
O29 O 0.7929(3) 0.4193(2) 0.74701(14) 0.0664(6) Uani 1 1 d . . . . .
N1 N 0.9945(3) 0.6202(2) 0.70675(15) 0.0497(6) Uani 1 1 d . . . . .
H1A H 0.911764 0.564702 0.698177 0.060 Uiso 1 1 calc R . . . .
H1B H 0.978144 0.689952 0.697170 0.060 Uiso 1 1 calc R . . . .
O26 O 0.7780(3) 0.3850(2) 0.57890(15) 0.0724(7) Uani 1 1 d . . . . .
F6 F 0.1035(3) 0.1977(3) 0.70313(16) 0.1062(9) Uani 1 1 d . . . . .
F4 F 0.2191(4) 0.1421(2) 0.80794(18) 0.1128(10) Uani 1 1 d . . . . .
F2 F 0.1898(4) 0.3873(2) 0.7523(2) 0.1246(12) Uani 1 1 d . . . . .
C12 C 0.8160(3) 0.8394(3) 0.81825(17) 0.0483(6) Uani 1 1 d . . . . .
F8 F 0.3329(3) 0.2706(3) 0.7286(2) 0.1214(11) Uani 1 1 d . . . . .
C38 C 1.1859(3) 0.7275(3) 0.81898(17) 0.0450(6) Uani 1 1 d . . . . .
C43 C 1.0552(3) 0.6289(3) 0.79412(18) 0.0509(7) Uani 1 1 d . . . . .
H43A H 0.983646 0.639689 0.828096 0.061 Uiso 1 1 calc R . . . .
H43B H 1.075869 0.553639 0.803755 0.061 Uiso 1 1 calc R . . . .
C42 C 1.3293(3) 0.7217(3) 0.81622(18) 0.0510(7) Uani 1 1 d . . . . .
H42 H 1.357582 0.657593 0.792619 0.061 Uiso 1 1 calc R . . . .
C39 C 1.1923(3) 0.8424(3) 0.85993(19) 0.0516(7) Uani 1 1 d . . . . .
H39 H 1.114782 0.871120 0.869995 0.062 Uiso 1 1 calc R . . . .
C33 C 0.7606(3) 0.7340(3) 0.85203(18) 0.0515(7) Uani 1 1 d . . . . .
F5 F 0.3120(4) 0.3331(3) 0.8577(2) 0.1356(13) Uani 1 1 d . . . . .
C37 C 0.8536(4) 0.9488(3) 0.8657(2) 0.0608(8) Uani 1 1 d . . . . .
H37 H 0.889603 1.019441 0.843581 0.073 Uiso 1 1 calc R . . . .
C40 C 1.3358(4) 0.9045(3) 0.8824(2) 0.0582(8) Uani 1 1 d . . . . .
H40 H 1.369028 0.981073 0.910063 0.070 Uiso 1 1 calc R . . . .
C20 C 0.7039(3) 0.4917(3) 0.47847(18) 0.0517(7) Uani 1 1 d . . . . .
C45 C 1.0890(4) 0.5898(3) 0.6493(2) 0.0587(8) Uani 1 1 d . . . . .
H45A H 1.039558 0.573433 0.595504 0.088 Uiso 1 1 calc GR . . . .
H45B H 1.117119 0.520247 0.663679 0.088 Uiso 1 1 calc GR . . . .
H45C H 1.171641 0.655820 0.651487 0.088 Uiso 1 1 calc GR . . . .
C41 C 1.4207(3) 0.8308(3) 0.8558(2) 0.0580(8) Uani 1 1 d . . . . .
H41 H 1.519314 0.850449 0.862920 0.070 Uiso 1 1 calc R . . . .
C14 C 0.9051(4) 0.9304(3) 0.7047(2) 0.0565(7) Uani 1 1 d . . . . .
H14A H 1.002572 0.957525 0.730031 0.068 Uiso 1 1 calc R . . . .
H14B H 0.859505 0.994117 0.714781 0.068 Uiso 1 1 calc R . . . .
C15 C 0.9014(4) 0.8997(3) 0.6164(2) 0.0618(8) Uani 1 1 d . . . . .
H15A H 0.803761 0.869418 0.591735 0.074 Uiso 1 1 calc R . . . .
H15B H 0.944605 0.970859 0.592102 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8376(5) 0.6940(3) 0.47865(19) 0.0670(9) Uani 1 1 d . . . . .
H18A H 0.760810 0.730957 0.485631 0.080 Uiso 1 1 calc R . . . .
H18B H 0.841743 0.677755 0.421170 0.080 Uiso 1 1 calc R . . . .
C17 C 0.9747(5) 0.7758(3) 0.5182(2) 0.0682(9) Uani 1 1 d . . . . .
H17A H 1.049404 0.736180 0.511904 0.082 Uiso 1 1 calc R . . . .
H17B H 0.995977 0.846943 0.490413 0.082 Uiso 1 1 calc R . . . .
F7 F 0.0790(4) 0.2573(4) 0.8301(2) 0.1466(15) Uani 1 1 d . . . . .
C25 C 0.6872(4) 0.3837(3) 0.51157(19) 0.0567(7) Uani 1 1 d . . . . .
C31 C 0.6768(4) 0.5195(3) 0.8348(2) 0.0702(10) Uani 1 1 d . . . . .
H31A H 0.587363 0.516163 0.855899 0.084 Uiso 1 1 calc R . . . .
H31B H 0.745744 0.514525 0.879089 0.084 Uiso 1 1 calc R . . . .
C34 C 0.7484(4) 0.7400(4) 0.9343(2) 0.0675(9) Uani 1 1 d . . . . .
H34 H 0.714926 0.670001 0.957595 0.081 Uiso 1 1 calc R . . . .
C21 C 0.6144(4) 0.4973(4) 0.4114(2) 0.0723(10) Uani 1 1 d . . . . .
H21 H 0.623285 0.569830 0.390045 0.087 Uiso 1 1 calc R . . . .
C36 C 0.8359(4) 0.9504(4) 0.9486(2) 0.0754(11) Uani 1 1 d . . . . .
H36 H 0.859601 1.023267 0.981136 0.091 Uiso 1 1 calc R . . . .
C30 C 0.6585(4) 0.4180(3) 0.7711(3) 0.0756(11) Uani 1 1 d . . . . .
H30A H 0.618270 0.342891 0.791874 0.091 Uiso 1 1 calc R . . . .
H30B H 0.594662 0.425783 0.725163 0.091 Uiso 1 1 calc R . . . .
C35 C 0.7856(5) 0.8486(5) 0.9814(2) 0.0792(12) Uani 1 1 d . . . . .
H35 H 0.775826 0.851794 1.036315 0.095 Uiso 1 1 calc R . . . .
C24 C 0.5844(5) 0.2829(4) 0.4734(3) 0.0791(11) Uani 1 1 d . . . . .
H24 H 0.573304 0.209681 0.493973 0.095 Uiso 1 1 calc R . . . .
C48 C 1.4078(5) 0.7194(5) 1.0320(2) 0.0856(13) Uani 1 1 d . . . . .
H48 H 1.505630 0.748485 1.044076 0.103 Uiso 1 1 calc R . . . .
C23 C 0.4983(5) 0.2925(5) 0.4044(3) 0.0913(14) Uani 1 1 d . . . . .
H23 H 0.430759 0.224956 0.378462 0.110 Uiso 1 1 calc R . . . .
C47 C 1.3361(6) 0.6096(5) 0.9870(3) 0.0866(13) Uani 1 1 d . . . . .
H47 H 1.377921 0.553802 0.963569 0.104 Uiso 1 1 calc R . . . .
C49 C 1.3088(5) 0.7773(5) 1.0555(2) 0.0838(12) Uani 1 1 d . . . . .
H49 H 1.328628 0.851983 1.085602 0.101 Uiso 1 1 calc R . . . .
C46 C 1.1910(6) 0.5991(5) 0.9835(3) 0.0923(15) Uani 1 1 d . . . . .
H46 H 1.118731 0.534601 0.957851 0.111 Uiso 1 1 calc R . . . .
C50 C 1.1731(5) 0.7035(6) 1.0259(3) 0.0922(15) Uani 1 1 d . . . . .
H50 H 1.087206 0.720403 1.032970 0.111 Uiso 1 1 calc R . . . .
C27 C 0.7313(6) 0.2839(3) 0.6239(3) 0.0852(13) Uani 1 1 d . . . . .
H27A H 0.630176 0.268002 0.626903 0.102 Uiso 1 1 calc R . . . .
H27B H 0.749562 0.213011 0.596974 0.102 Uiso 1 1 calc R . . . .
C28 C 0.8063(6) 0.3112(3) 0.7029(3) 0.0862(13) Uani 1 1 d . . . . .
H28A H 0.906044 0.318773 0.698856 0.103 Uiso 1 1 calc R . . . .
H28B H 0.772682 0.244625 0.733554 0.103 Uiso 1 1 calc R . . . .
C22 C 0.5119(5) 0.3974(5) 0.3752(3) 0.0892(13) Uani 1 1 d . . . . .
H22 H 0.451759 0.403123 0.330162 0.107 Uiso 1 1 calc R . . . .
C10 C 0.3584(6) -0.0147(5) 0.6697(3) 0.1029(16) Uani 1 1 d . . . . .
H10A H 0.314944 0.029462 0.706883 0.124 Uiso 1 1 calc R . . . .
H10B H 0.316422 -0.099402 0.671503 0.124 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 C38 2.018(3) . ?
Fe1 C42 2.025(3) . ?
Fe1 C39 2.036(3) . ?
Fe1 C40 2.053(3) . ?
Fe1 C41 2.046(3) . ?
Fe1 C48 2.044(4) . ?
Fe1 C47 2.031(4) . ?
Fe1 C49 2.048(4) . ?
Fe1 C46 2.032(4) . ?
Fe1 C50 2.040(4) . ?
P1 F6 1.602(3) . ?
P1 F4 1.579(2) . ?
P1 F2 1.566(2) . ?
P1 F8 1.586(3) . ?
P1 F5 1.561(3) . ?
P1 F7 1.543(3) . ?
Cl9 C10 1.724(6) . ?
Cl11 C10 1.748(6) . ?
O30 C33 1.364(4) . ?
O30 C31 1.446(4) . ?
O13 C12 1.378(3) . ?
O13 C14 1.429(4) . ?
O19 C20 1.372(4) . ?
O19 C18 1.428(4) . ?
O16 C15 1.424(4) . ?
O16 C17 1.425(4) . ?
O29 C30 1.413(5) . ?
O29 C28 1.444(5) . ?
N1 C43 1.509(4) . ?
N1 C45 1.479(4) . ?
O26 C25 1.364(4) . ?
O26 C27 1.450(4) . ?
C12 C33 1.398(5) . ?
C12 C37 1.384(5) . ?
C38 C43 1.484(4) . ?
C38 C42 1.432(4) . ?
C38 C39 1.431(4) . ?
C42 C41 1.420(5) . ?
C39 C40 1.408(4) . ?
C33 C34 1.388(4) . ?
C37 C36 1.412(5) . ?
C40 C41 1.413(5) . ?
C20 C25 1.393(5) . ?
C20 C21 1.374(5) . ?
C14 C15 1.483(5) . ?
C18 C17 1.491(6) . ?
C25 C24 1.394(5) . ?
C31 C30 1.483(6) . ?
C34 C35 1.374(6) . ?
C21 C22 1.377(6) . ?
C36 C35 1.346(7) . ?
C24 C23 1.394(7) . ?
C48 C47 1.403(7) . ?
C48 C49 1.383(6) . ?
C23 C22 1.332(7) . ?
C47 C46 1.395(7) . ?
C49 C50 1.406(7) . ?
C46 C50 1.411(7) . ?
C27 C28 1.417(6) . ?

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
C38 Fe1 C42 41.48(11) . . ?
C38 Fe1 C39 41.34(12) . . ?
C38 Fe1 C40 68.95(12) . . ?
C38 Fe1 C41 69.25(12) . . ?
C38 Fe1 C48 162.56(18) . . ?
C38 Fe1 C47 124.54(18) . . ?
C38 Fe1 C49 155.12(16) . . ?
C38 Fe1 C46 106.36(17) . . ?
C38 Fe1 C50 119.51(16) . . ?
C42 Fe1 C39 68.95(12) . . ?
C42 Fe1 C40 68.43(13) . . ?
C42 Fe1 C41 40.82(13) . . ?
C42 Fe1 C48 125.63(16) . . ?
C42 Fe1 C47 106.02(16) . . ?
C42 Fe1 C49 163.06(16) . . ?
C42 Fe1 C46 118.18(19) . . ?
C42 Fe1 C50 153.7(2) . . ?
C39 Fe1 C40 40.28(13) . . ?
C39 Fe1 C41 68.21(13) . . ?
C39 Fe1 C48 155.27(19) . . ?
C39 Fe1 C49 121.69(16) . . ?
C39 Fe1 C50 109.31(16) . . ?
C41 Fe1 C40 40.35(14) . . ?
C41 Fe1 C49 127.23(18) . . ?
C48 Fe1 C40 121.27(18) . . ?
C48 Fe1 C41 108.50(15) . . ?
C48 Fe1 C49 39.51(18) . . ?
C47 Fe1 C39 163.37(19) . . ?
C47 Fe1 C40 154.21(19) . . ?
C47 Fe1 C41 119.04(17) . . ?
C47 Fe1 C48 40.3(2) . . ?
C47 Fe1 C49 67.5(2) . . ?
C47 Fe1 C46 40.2(2) . . ?
C47 Fe1 C50 67.8(2) . . ?
C49 Fe1 C40 110.18(18) . . ?
C46 Fe1 C39 127.01(18) . . ?
C46 Fe1 C40 165.0(2) . . ?
C46 Fe1 C41 152.9(2) . . ?
C46 Fe1 C48 67.3(2) . . ?
C46 Fe1 C49 67.7(2) . . ?
C46 Fe1 C50 40.6(2) . . ?
C50 Fe1 C40 128.2(2) . . ?
C50 Fe1 C41 164.8(2) . . ?
C50 Fe1 C48 67.08(18) . . ?
C50 Fe1 C49 40.2(2) . . ?
F4 P1 F6 88.92(16) . . ?
F4 P1 F8 90.02(18) . . ?
F2 P1 F6 88.12(17) . . ?
F2 P1 F4 177.03(19) . . ?
F2 P1 F8 89.9(2) . . ?
F8 P1 F6 86.34(19) . . ?
F5 P1 F6 178.2(2) . . ?
F5 P1 F4 90.34(17) . . ?
F5 P1 F2 92.63(19) . . ?
F5 P1 F8 92.0(2) . . ?
F7 P1 F6 90.3(2) . . ?
F7 P1 F4 88.8(2) . . ?
F7 P1 F2 91.1(2) . . ?
F7 P1 F8 176.5(2) . . ?
F7 P1 F5 91.3(2) . . ?
C33 O30 C31 117.3(3) . . ?
C12 O13 C14 116.2(2) . . ?
C20 O19 C18 116.7(3) . . ?
C15 O16 C17 112.9(3) . . ?
C30 O29 C28 117.1(3) . . ?
C45 N1 C43 113.1(2) . . ?
C25 O26 C27 113.5(3) . . ?
O13 C12 C33 115.8(3) . . ?
O13 C12 C37 123.9(3) . . ?
C37 C12 C33 120.3(3) . . ?
C43 C38 Fe1 119.7(2) . . ?
C42 C38 Fe1 69.53(17) . . ?
C42 C38 C43 127.0(3) . . ?
C39 C38 Fe1 70.00(16) . . ?
C39 C38 C43 125.7(3) . . ?
C39 C38 C42 106.8(3) . . ?
C38 C43 N1 114.6(2) . . ?
C38 C42 Fe1 69.00(16) . . ?
C41 C42 Fe1 70.35(18) . . ?
C41 C42 C38 108.2(3) . . ?
C38 C39 Fe1 68.65(16) . . ?
C40 C39 Fe1 70.49(17) . . ?
C40 C39 C38 108.5(3) . . ?
O30 C33 C12 116.2(2) . . ?
O30 C33 C34 124.6(3) . . ?
C34 C33 C12 119.2(3) . . ?
C12 C37 C36 118.3(4) . . ?
C39 C40 Fe1 69.23(17) . . ?
C39 C40 C41 108.4(3) . . ?
C41 C40 Fe1 69.55(18) . . ?
O19 C20 C25 116.2(3) . . ?
O19 C20 C21 124.6(3) . . ?
C21 C20 C25 119.2(3) . . ?
C42 C41 Fe1 68.83(17) . . ?
C40 C41 Fe1 70.10(18) . . ?
C40 C41 C42 108.1(3) . . ?
O13 C14 C15 108.0(3) . . ?
O16 C15 C14 109.8(3) . . ?
O19 C18 C17 108.2(3) . . ?
O16 C17 C18 114.3(3) . . ?
O26 C25 C20 116.1(3) . . ?
O26 C25 C24 124.9(3) . . ?
C20 C25 C24 119.0(3) . . ?
O30 C31 C30 109.0(3) . . ?
C35 C34 C33 120.5(4) . . ?
C20 C21 C22 121.0(4) . . ?
C35 C36 C37 121.4(4) . . ?
O29 C30 C31 108.4(3) . . ?
C36 C35 C34 120.3(3) . . ?
C23 C24 C25 119.7(4) . . ?
C47 C48 Fe1 69.3(2) . . ?
C49 C48 Fe1 70.4(2) . . ?
C49 C48 C47 108.8(4) . . ?
C22 C23 C24 120.6(4) . . ?
C48 C47 Fe1 70.4(2) . . ?
C46 C47 Fe1 70.0(2) . . ?
C46 C47 C48 107.7(4) . . ?
C48 C49 Fe1 70.1(2) . . ?
C48 C49 C50 108.0(5) . . ?
C50 C49 Fe1 69.6(2) . . ?
C47 C46 Fe1 69.9(2) . . ?
C47 C46 C50 107.9(5) . . ?
C50 C46 Fe1 70.0(2) . . ?
C49 C50 Fe1 70.2(2) . . ?
C49 C50 C46 107.6(4) . . ?
C46 C50 Fe1 69.4(2) . . ?
C28 C27 O26 108.7(4) . . ?
C27 C28 O29 114.6(4) . . ?
C23 C22 C21 120.4(4) . . ?
Cl9 C10 Cl11 113.3(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 17.607
_oxdiff_exptl_absorpt_empirical_full_min 0.559
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1PF6-A_303K
_database_code_depnum_ccdc_archive 'CCDC 2033790'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C19 H22 Fe N, C28 H40 O10, F6 P'
_chemical_formula_sum            'C47 H62 F6 Fe N O10 P'
_chemical_formula_weight         1001.83
_chemical_oxdiff_formula         FeC47H62O10NPF6
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 0.01920 0.00962 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 0.07537 0.05506 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 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   11.3456(3)
_cell_length_b                   11.4668(3)
_cell_length_c                   19.4140(5)
_cell_angle_alpha                82.907(2)
_cell_angle_beta                 80.580(2)
_cell_angle_gamma                77.690(2)
_cell_volume                     2424.06(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15559
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      76.1320
_cell_measurement_theta_min      3.8710
_exptl_absorpt_coefficient_mu    3.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3724
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_F_000             1054.0329
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32171
_diffrn_reflns_theta_full        76.3474
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         3.96
_diffrn_ambient_temperature      303(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9612
_diffrn_measured_fraction_theta_max 0.9612
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -49.00   0.50    0.08    --  -46.57 139.00 -46.00   52
  2  ω   -105.00 -76.00   0.50    0.33    -- -102.00 103.00-139.01   58
  3  ω   -109.00 -33.00   0.50    0.33    -- -102.00 125.00 -60.00  152
  4  ω    -24.00  29.00   0.50    0.08    --  -46.57  19.00 -30.00  106
  5  ω     69.00 119.00   0.50    0.08    --   46.57 139.00 -46.00  100
  6  ω     99.00 125.00   0.50    0.33    --  104.61 139.00 -46.00   52
  7  ω     93.00 173.00   0.50    0.33    --  104.61  45.00  60.00  160
  8  ω    101.00 126.00   0.50    0.33    --  104.61 130.00 139.00   50
  9  ω     90.00 170.00   0.50    0.33    --  104.61  61.00 150.00  160
 10  ω     71.00 116.00   0.50    0.08    --   46.57  77.00 120.00   90
 11  ω     92.00 153.00   0.50    0.33    --  104.61  45.00 -60.00  122
 12  ω     96.00 176.00   0.50    0.33    --  104.61  45.00-180.00  160
 13  ω     79.00 105.00   0.50    0.33    --  104.61 -94.00-150.00   52
 14  ω     76.00 102.00   0.50    0.33    --  104.61 -77.00-150.00   52
 15  ω     79.00 104.00   0.50    0.33    --  104.61 -94.00-120.00   50
 16  ω     96.00 122.00   0.50    0.33    --  104.61-139.00-107.00   52
 17  ω     56.00 100.00   0.50    0.08    --   46.57-139.00-107.00   88
 18  ω     35.00  73.00   0.50    0.33    --  104.61 -61.00 -90.00   76
 19  ω     32.00  74.00   0.50    0.33    --  104.61 -77.00-150.00   84
 20  ω     35.00  67.00   0.50    0.33    --  104.61 -61.00-150.00   64
 21  ω     36.00  73.00   0.50    0.33    --  104.61 -61.00 -60.00   74
 22  ω     32.00  62.00   0.50    0.33    --  104.61 -61.00  30.00   60
 23  ω     80.00 105.00   0.50    0.33    --  104.61 -94.00  90.00   50
 24  ω     66.00 104.00   0.50    0.33    --  104.61 -94.00  60.00   76
 25  ω     53.00 111.00   0.50    0.33    --  104.61-130.00  67.00  116
 26  ω     33.00  65.00   0.50    0.33    --  104.61 -94.00  90.00   64
 27  ω     26.00  97.00   0.50    0.08    --   46.57-130.00  67.00  142
 28  ω    -26.00  28.00   0.50    0.08    --   46.57 -19.00 150.00  108
 29  ω    -24.00  28.00   0.50    0.08    --   46.57 -19.00  60.00  104
 30  ω    -86.00 -61.00   0.50    0.08    --  -46.57 130.00 139.00   50
 31  ω   -108.00 -44.00   0.50    0.33    -- -102.00 130.00 139.00  128
 32  ω    -63.00 -33.00   0.50    0.33    -- -102.00  61.00 120.00   60
 33  ω   -105.00 -31.00   0.50    0.33    -- -102.00 103.00 114.87  148
 34  ω   -121.00 -95.00   0.50    0.33    -- -102.00 139.00 -46.00   52
 35  ω   -165.00 -91.00   0.50    0.33    -- -102.00 -30.00-120.00  148
 36  ω   -119.00 -94.00   0.50    0.08    --  -46.57-125.00-180.00   50
 37  ω   -106.00 -66.00   0.50    0.08    --  -46.57-139.00-107.00   80
 38  ω   -139.00-108.00   0.50    0.33    -- -102.00-139.00-107.00   62
 39  ω   -173.00 -99.00   0.50    0.33    -- -102.00 -94.00   0.00  148
 40  ω   -101.00 -72.00   0.50    0.08    --  -46.57-130.00  67.00   58
 41  ω   -147.00-122.00   0.50    0.33    -- -102.00-130.00  67.00   50
 42  ω   -175.00-130.00   0.50    0.33    -- -102.00 -30.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0620122000
_diffrn_orient_matrix_UB_12      -0.1091929000
_diffrn_orient_matrix_UB_13      0.0184216000
_diffrn_orient_matrix_UB_21      0.0099840000
_diffrn_orient_matrix_UB_22      -0.0152470000
_diffrn_orient_matrix_UB_23      -0.0786097000
_diffrn_orient_matrix_UB_31      0.1255629000
_diffrn_orient_matrix_UB_32      -0.0831557000
_diffrn_orient_matrix_UB_33      0.0025538000
_diffrn_oxdiff_digest_frames     
;
0129afcdea2435b7c0fdc3ada87c5021b900052fff2
;
_diffrn_oxdiff_digest_hkl        
;
01932c5cb0c5e4decd486111e30bc4bc9c9587
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8295
_reflns_number_total             9766
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         0.5769
_refine_diff_density_min         -0.5269
_refine_diff_density_rms         0.0553
_refine_ls_d_res_high            0.7933
_refine_ls_d_res_low             11.1557
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.0292
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+0.7063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1736
_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 Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C36(H36a,H36b), C37(H37a,H37b), C7(H7a,H7b), C8(H8a,H8b),
 C44(H44a,H44b), C45(H45a,H45b), C21(H21a,H21b), C23(H23a,H23b), C22(H22a,H22b),
  C35(H35a,H35b), C46(H46a,H46b), C47(H47a,H47b), C30(H30a,H30b), C31(H31a,
 H31b), C33(H33a,H33b), C32(H32a,H32b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C39(H39), C42(H42), C11(H11), C5(H5), C13(H13), C18(H18),
 C41(H41), C16(H16), C3(H3), C17(H17), C40(H40), C2(H2), C28(H28), C12(H12),
 C14(H14), C15(H15), C25(H25), C27(H27), C26(H26)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_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
Fe1 Fe 0.33035(3) 0.69103(4) 0.07785(2) 0.05836(15) Uani 1.000000 .
O8 O 0.01794(16) 0.63654(17) 0.44076(9) 0.0583(4) Uani 1.000000 .
O9 O 0.10212(18) 0.50348(16) 0.33761(10) 0.0607(4) Uani 1.000000 .
N1 N -0.02033(17) 0.72954(18) 0.21972(10) 0.0473(4) Uani 1.000000 .
H1a H -0.02743(17) 0.65274(18) 0.22025(10) 0.0568(5) Uiso 1.000000 R
H1b H -0.05957(17) 0.77217(18) 0.18521(10) 0.0568(5) Uiso 1.000000 R
O7 O -0.21544(17) 0.80926(19) 0.55471(10) 0.0665(5) Uani 1.000000 .
O3 O -0.01906(18) 1.02745(18) 0.16690(10) 0.0655(5) Uani 1.000000 .
O2 O -0.14710(16) 0.88772(17) 0.10310(11) 0.0630(5) Uani 1.000000 .
O10 O -0.0118(2) 0.46902(16) 0.22031(10) 0.0646(5) Uani 1.000000 .
O1 O -0.1543(2) 0.6370(2) 0.13133(11) 0.0750(6) Uani 1.000000 .
C9 C 0.1644(2) 0.6869(2) 0.13491(14) 0.0526(5) Uani 1.000000 .
C1 C -0.2154(2) 0.7731(2) 0.29863(12) 0.0544(5) Uani 1.000000 .
C36 C -0.1654(2) 0.7479(2) 0.49435(13) 0.0566(6) Uani 1.000000 .
H36a H -0.2065(2) 0.6825(2) 0.49258(13) 0.0680(7) Uiso 1.000000 R
H36b H -0.1742(2) 0.8021(2) 0.45218(13) 0.0680(7) Uiso 1.000000 R
C38 C 0.1382(2) 0.5825(2) 0.43673(13) 0.0535(5) Uani 1.000000 .
C37 C -0.0338(2) 0.7009(2) 0.50016(13) 0.0546(5) Uani 1.000000 .
H37a H -0.0253(2) 0.6484(2) 0.54300(13) 0.0655(7) Uiso 1.000000 R
H37b H 0.0073(2) 0.7666(2) 0.50105(13) 0.0655(7) Uiso 1.000000 R
C43 C 0.1840(2) 0.5122(2) 0.38058(14) 0.0552(5) Uani 1.000000 .
O4 O 0.0449(3) 1.0174(3) 0.28911(12) 0.0929(8) Uani 1.000000 .
C7 C -0.0817(2) 0.7749(3) 0.28800(13) 0.0592(6) Uani 1.000000 .
H7a H -0.0443(2) 0.7255(3) 0.32596(13) 0.0710(7) Uiso 1.000000 R
H7b H -0.0707(2) 0.8563(3) 0.28908(13) 0.0710(7) Uiso 1.000000 R
C10 C 0.1514(2) 0.7475(3) 0.06723(15) 0.0642(7) Uani 1.000000 .
H10 H 0.1117(2) 0.8264(3) 0.05811(15) 0.0770(8) Uiso 1.000000 R
C8 C 0.1117(2) 0.7361(2) 0.20300(13) 0.0516(5) Uani 1.000000 .
H8a H 0.1206(2) 0.8188(2) 0.20067(13) 0.0619(6) Uiso 1.000000 R
H8b H 0.1553(2) 0.6906(2) 0.23983(13) 0.0619(6) Uiso 1.000000 R
C6 C -0.3007(3) 0.8774(2) 0.28979(16) 0.0654(7) Uani 1.000000 .
H6 H -0.2755(3) 0.9504(2) 0.27903(16) 0.0784(8) Uiso 1.000000 R
C39 C 0.2138(3) 0.5910(3) 0.48417(17) 0.0678(7) Uani 1.000000 .
H39 H 0.1836(3) 0.6364(3) 0.52207(17) 0.0814(8) Uiso 1.000000 R
C44 C 0.1279(3) 0.3960(2) 0.30258(14) 0.0631(7) Uani 1.000000 .
H44a H 0.1920(3) 0.4005(2) 0.26318(14) 0.0757(8) Uiso 1.000000 R
H44b H 0.1552(3) 0.3273(2) 0.33459(14) 0.0757(8) Uiso 1.000000 R
C4 C -0.4647(3) 0.7688(3) 0.31259(15) 0.0656(7) Uani 1.000000 .
C29 C 0.1214(3) 1.0586(2) 0.23551(18) 0.0662(7) Uani 1.000000 .
C24 C 0.0847(3) 1.0690(3) 0.16961(17) 0.0667(7) Uani 1.000000 .
O5 O -0.1238(4) 1.1532(3) 0.40126(18) 0.1149(10) Uani 1.000000 .
C42 C 0.3053(3) 0.4558(3) 0.37213(17) 0.0682(7) Uani 1.000000 .
H42 H 0.3368(3) 0.4111(3) 0.33407(17) 0.0818(9) Uiso 1.000000 R
C11 C 0.2089(3) 0.6678(4) 0.01609(19) 0.0851(10) Uani 1.000000 .
H11 H 0.2146(3) 0.6855(4) -0.03225(19) 0.1022(12) Uiso 1.000000 R
C45 C 0.0149(3) 0.3828(2) 0.27759(16) 0.0700(8) Uani 1.000000 .
H45a H -0.0526(3) 0.3933(2) 0.31554(16) 0.0840(9) Uiso 1.000000 R
H45b H 0.0251(3) 0.3028(2) 0.26312(16) 0.0840(9) Uiso 1.000000 R
C21 C -0.2433(3) 0.8336(3) 0.09195(19) 0.0763(8) Uani 1.000000 .
H21a H -0.3016(3) 0.8311(3) 0.13440(19) 0.0915(10) Uiso 1.000000 R
H21b H -0.2853(3) 0.8803(3) 0.05486(19) 0.0915(10) Uiso 1.000000 R
C23 C -0.0788(3) 1.0680(3) 0.10698(17) 0.0753(8) Uani 1.000000 .
H23a H -0.1042(3) 1.1546(3) 0.10405(17) 0.0903(10) Uiso 1.000000 R
H23b H -0.0231(3) 1.0468(3) 0.06487(17) 0.0903(10) Uiso 1.000000 R
C22 C -0.1870(3) 1.0118(3) 0.11225(18) 0.0744(8) Uani 1.000000 .
H22a H -0.2367(3) 1.0503(3) 0.07649(18) 0.0893(10) Uiso 1.000000 R
H22b H -0.2360(3) 1.0219(3) 0.15777(18) 0.0893(10) Uiso 1.000000 R
C5 C -0.4235(3) 0.8744(3) 0.29681(17) 0.0707(8) Uani 1.000000 .
H5 H -0.4794(3) 0.9457(3) 0.29067(17) 0.0848(9) Uiso 1.000000 R
O6 O -0.3179(3) 1.0249(2) 0.47597(19) 0.1041(9) Uani 1.000000 .
C13 C 0.2288(3) 0.5696(3) 0.1242(2) 0.0779(9) Uani 1.000000 .
H13 H 0.2508(3) 0.5090(3) 0.1590(2) 0.0935(11) Uiso 1.000000 R
C18 C 0.4749(3) 0.6784(4) 0.1307(2) 0.0887(11) Uani 1.000000 .
H18 H 0.4847(3) 0.6394(4) 0.1749(2) 0.1065(13) Uiso 1.000000 R
C41 C 0.3799(3) 0.4652(3) 0.4196(2) 0.0805(9) Uani 1.000000 .
H41 H 0.4611(3) 0.4261(3) 0.4138(2) 0.0966(11) Uiso 1.000000 R
C16 C 0.4863(4) 0.7118(5) 0.0140(2) 0.1000(13) Uani 1.000000 .
H16 H 0.5039(4) 0.7005(5) -0.0335(2) 0.1199(16) Uiso 1.000000 R
C35 C -0.3419(3) 0.8608(3) 0.55783(19) 0.0768(8) Uani 1.000000 .
H35a H -0.3752(3) 0.8294(3) 0.52269(19) 0.0922(10) Uiso 1.000000 R
H35b H -0.3840(3) 0.8378(3) 0.60347(19) 0.0922(10) Uiso 1.000000 R
C3 C -0.3800(3) 0.6661(3) 0.3223(2) 0.0849(10) Uani 1.000000 .
H3 H -0.4057(3) 0.5934(3) 0.3335(2) 0.1019(12) Uiso 1.000000 R
C17 C 0.5134(3) 0.6261(5) 0.0684(2) 0.0936(12) Uani 1.000000 .
H17 H 0.5512(3) 0.5465(5) 0.0639(2) 0.1123(14) Uiso 1.000000 R
C40 C 0.3347(3) 0.5321(4) 0.4753(2) 0.0836(9) Uani 1.000000 .
H40 H 0.3854(3) 0.5379(4) 0.5073(2) 0.1003(11) Uiso 1.000000 R
C2 C -0.2567(3) 0.6675(3) 0.3159(2) 0.0801(9) Uani 1.000000 .
H2 H -0.2014(3) 0.5962(3) 0.3233(2) 0.0962(11) Uiso 1.000000 R
C46 C -0.1005(5) 0.4396(3) 0.1846(2) 0.0980(13) Uani 1.000000 .
H46a H -0.0786(5) 0.3558(3) 0.1758(2) 0.1177(16) Uiso 1.000000 R
H46b H -0.1797(5) 0.4530(3) 0.2134(2) 0.1177(16) Uiso 1.000000 R
C28 C 0.2289(3) 1.0922(3) 0.2420(3) 0.0914(11) Uani 1.000000 .
H28 H 0.2552(3) 1.0835(3) 0.2856(3) 0.1096(14) Uiso 1.000000 R
C20 C -0.1916(3) 0.7103(3) 0.07221(18) 0.0753(8) Uani 1.000000 .
C12 C 0.2542(3) 0.5608(4) 0.0502(2) 0.0939(12) Uani 1.000000 .
H12 H 0.2953(3) 0.4925(4) 0.0287(2) 0.1126(15) Uiso 1.000000 R
C34 C -0.3636(4) 0.9916(4) 0.5460(3) 0.0910(11) Uani 1.000000 .
C19 C -0.5989(3) 0.7658(4) 0.3188(2) 0.0894(10) Uani 1.000000 .
H19a H -0.6302(8) 0.748(3) 0.3671(3) 0.1341(16) Uiso 1.000000 GR
H19b H -0.6422(5) 0.8425(10) 0.3018(16) 0.1341(16) Uiso 1.000000 GR
H19c H -0.6092(4) 0.705(2) 0.2915(14) 0.1341(16) Uiso 1.000000 GR
C14 C 0.4198(4) 0.7966(4) 0.1178(2) 0.0908(11) Uani 1.000000 .
H14 H 0.3850(4) 0.8501(4) 0.1512(2) 0.1090(13) Uiso 1.000000 R
C47 C -0.1058(5) 0.5167(3) 0.1166(2) 0.0944(12) Uani 1.000000 .
H47a H -0.1570(5) 0.4903(3) 0.0888(2) 0.1133(15) Uiso 1.000000 R
H47b H -0.0247(5) 0.5107(3) 0.0902(2) 0.1133(15) Uiso 1.000000 R
C30 C 0.0590(5) 1.0220(4) 0.3599(2) 0.1064(14) Uani 1.000000 .
H30a H 0.1130(5) 0.9496(4) 0.3757(2) 0.1277(17) Uiso 1.000000 R
H30b H 0.0954(5) 1.0899(4) 0.3635(2) 0.1277(17) Uiso 1.000000 R
C15 C 0.4263(4) 0.8215(5) 0.0434(3) 0.1195(19) Uani 1.000000 .
H15 H 0.3974(4) 0.8943(5) 0.0190(3) 0.143(2) Uiso 1.000000 R
C31 C -0.0615(6) 1.0336(4) 0.4053(2) 0.1246(19) Uani 1.000000 .
H31a H -0.0496(6) 1.0066(4) 0.4535(2) 0.150(2) Uiso 1.000000 R
H31b H -0.1096(6) 0.9834(4) 0.3904(2) 0.150(2) Uiso 1.000000 R
C33 C -0.3206(5) 1.1493(4) 0.4613(5) 0.159(3) Uani 1.000000 .
H33a H -0.4040(5) 1.1914(4) 0.4593(5) 0.191(4) Uiso 1.000000 R
H33b H -0.2907(5) 1.1785(4) 0.4986(5) 0.191(4) Uiso 1.000000 R
C32 C -0.2466(8) 1.1737(5) 0.3954(4) 0.161(3) Uani 1.000000 .
H32a H -0.2728(8) 1.2567(5) 0.3779(4) 0.193(4) Uiso 1.000000 R
H32b H -0.2589(8) 1.1235(5) 0.3616(4) 0.193(4) Uiso 1.000000 R
C25 C 0.1536(5) 1.1168(5) 0.1127(3) 0.1147(15) Uani 1.000000 .
H25 H 0.1289(5) 1.1258(5) 0.0686(3) 0.1376(18) Uiso 1.000000 R
C27 C 0.2968(4) 1.1386(5) 0.1836(4) 0.1281(19) Uani 1.000000 .
H27 H 0.3691(4) 1.1611(5) 0.1880(4) 0.154(2) Uiso 1.000000 R
C26 C 0.2597(6) 1.1515(7) 0.1209(4) 0.152(2) Uani 1.000000 .
H26 H 0.3058(6) 1.1842(7) 0.0822(4) 0.183(3) Uiso 1.000000 R
H20a H -0.121(3) 0.711(3) 0.036(2) 0.077(10) Uiso 1.000000 .
H20b H -0.257(4) 0.684(4) 0.055(2) 0.096(12) Uiso 1.000000 .
H34a H -0.301(4) 1.033(3) 0.554(2) 0.083(11) Uiso 1.000000 .
F5 F -0.2835(2) 1.2215(3) 0.22852(17) 0.1243(9) Uani 1.000000 .
P1 P -0.41461(7) 1.29358(7) 0.21708(4) 0.0673(2) Uani 1.000000 .
F6 F -0.4042(3) 1.3802(3) 0.2703(2) 0.1449(12) Uani 1.000000 .
F1 F -0.4238(2) 1.2042(3) 0.16330(18) 0.1345(11) Uani 1.000000 .
F4 F -0.4753(4) 1.2157(4) 0.27790(19) 0.1585(13) Uani 1.000000 .
F2 F -0.3515(3) 1.3697(4) 0.15511(18) 0.1556(13) Uani 1.000000 .
F3 F -0.5459(2) 1.3636(3) 0.20567(18) 0.1264(10) Uani 1.000000 .
H34b H -0.451(4) 1.027(3) 0.557(2) 0.087(11) Uiso 1.000000 .


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
Fe1 C9 2.029(2) . ?
Fe1 C10 2.032(3) . ?
Fe1 C11 2.046(3) . ?
Fe1 C13 2.028(3) . ?
Fe1 C18 2.043(3) . ?
Fe1 C16 2.028(3) . ?
Fe1 C17 2.037(3) . ?
Fe1 C12 2.041(4) . ?
Fe1 C14 2.028(4) . ?
Fe1 C15 2.020(4) . ?
O8 C38 1.366(3) . ?
O8 C37 1.423(3) . ?
O9 C43 1.372(3) . ?
O9 C44 1.433(3) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
N1 C7 1.492(3) . ?
N1 C8 1.496(3) . ?
O7 C36 1.416(3) . ?
O7 C35 1.424(3) . ?
O3 C24 1.372(4) . ?
O3 C23 1.421(3) . ?
O2 C21 1.422(3) . ?
O2 C22 1.422(4) . ?
O10 C45 1.420(4) . ?
O10 C46 1.427(4) . ?
O1 C20 1.405(4) . ?
O1 C47 1.417(4) . ?
C9 C10 1.423(4) . ?
C9 C8 1.485(3) . ?
C9 C13 1.410(4) . ?
C1 C7 1.501(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.375(4) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 C37 1.493(4) . ?
C38 C43 1.400(4) . ?
C38 C39 1.383(4) . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C43 C42 1.383(4) . ?
O4 C29 1.348(4) . ?
O4 C30 1.418(4) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.416(4) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C44 C45 1.486(5) . ?
C4 C5 1.372(5) . ?
C4 C3 1.367(5) . ?
C4 C19 1.514(5) . ?
C29 C24 1.393(5) . ?
C29 C28 1.384(4) . ?
C24 C25 1.371(5) . ?
O5 C31 1.401(6) . ?
O5 C32 1.384(8) . ?
C42 H42 0.9300 . ?
C42 C41 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(6) . ?
C45 H45a 0.9700 . ?
C45 H45b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C20 1.483(5) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C22 1.487(5) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C5 H5 0.9300 . ?
O6 C34 1.411(6) . ?
O6 C33 1.414(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.431(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(6) . ?
C18 C14 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C16 C15 1.434(7) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C34 1.462(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(5) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C2 H2 0.9300 . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C46 C47 1.498(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.380(8) . ?
C20 H20a 0.98(4) . ?
C20 H20b 0.98(4) . ?
C12 H12 0.9300 . ?
C34 H34a 0.98(4) . ?
C34 H34b 0.98(4) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.431(7) . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C31 1.490(8) . ?
C15 H15 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C32 1.442(10) . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.333(9) . ?
C26 H26 0.9300 . ?
F5 P1 1.576(2) . ?
P1 F6 1.553(3) . ?
P1 F1 1.580(3) . ?
P1 F4 1.549(3) . ?
P1 F2 1.564(3) . ?
P1 F3 1.571(2) . ?

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
C10 Fe1 C9 41.03(11) . . ?
C11 Fe1 C9 68.95(12) . . ?
C11 Fe1 C10 40.63(13) . . ?
C13 Fe1 C9 40.66(11) . . ?
C13 Fe1 C10 68.01(14) . . ?
C13 Fe1 C11 68.02(17) . . ?
C18 Fe1 C9 118.03(13) . . ?
C18 Fe1 C10 151.74(14) . . ?
C18 Fe1 C11 166.69(17) . . ?
C18 Fe1 C13 109.15(17) . . ?
C16 Fe1 C9 173.31(17) . . ?
C16 Fe1 C10 132.71(17) . . ?
C16 Fe1 C11 107.52(16) . . ?
C16 Fe1 C13 144.21(18) . . ?
C16 Fe1 C18 66.66(17) . . ?
C17 Fe1 C9 147.04(15) . . ?
C17 Fe1 C10 168.54(14) . . ?
C17 Fe1 C11 128.48(16) . . ?
C17 Fe1 C13 113.78(17) . . ?
C17 Fe1 C18 39.56(16) . . ?
C17 Fe1 C16 39.59(18) . . ?
C12 Fe1 C9 68.49(12) . . ?
C12 Fe1 C10 66.89(15) . . ?
C12 Fe1 C11 38.90(18) . . ?
C12 Fe1 C13 41.17(16) . . ?
C12 Fe1 C18 130.6(2) . . ?
C12 Fe1 C16 112.65(18) . . ?
C12 Fe1 C17 106.50(18) . . ?
C14 Fe1 C9 111.37(14) . . ?
C14 Fe1 C10 120.37(16) . . ?
C14 Fe1 C11 151.48(19) . . ?
C14 Fe1 C13 131.98(17) . . ?
C14 Fe1 C18 39.53(17) . . ?
C14 Fe1 C16 68.79(18) . . ?
C14 Fe1 C17 67.60(18) . . ?
C14 Fe1 C12 169.6(2) . . ?
C15 Fe1 C9 134.3(2) . . ?
C15 Fe1 C10 111.54(17) . . ?
C15 Fe1 C11 116.7(2) . . ?
C15 Fe1 C13 172.7(2) . . ?
C15 Fe1 C18 67.56(19) . . ?
C15 Fe1 C16 41.5(2) . . ?
C15 Fe1 C17 68.2(2) . . ?
C15 Fe1 C12 145.9(2) . . ?
C15 Fe1 C14 41.4(2) . . ?
C37 O8 C38 117.13(19) . . ?
C44 O9 C43 115.8(2) . . ?
H1b N1 H1a 107.6 . . ?
C7 N1 H1a 108.64(14) . . ?
C7 N1 H1b 108.64(14) . . ?
C8 N1 H1a 108.64(12) . . ?
C8 N1 H1b 108.64(12) . . ?
C8 N1 C7 114.50(18) . . ?
C35 O7 C36 114.1(2) . . ?
C23 O3 C24 117.0(2) . . ?
C22 O2 C21 112.2(2) . . ?
C46 O10 C45 111.1(2) . . ?
C47 O1 C20 112.4(2) . . ?
C10 C9 Fe1 69.59(15) . . ?
C8 C9 Fe1 129.01(17) . . ?
C8 C9 C10 126.1(2) . . ?
C13 C9 Fe1 69.62(16) . . ?
C13 C9 C10 106.6(3) . . ?
C13 C9 C8 127.2(3) . . ?
C6 C1 C7 121.0(3) . . ?
C2 C1 C7 121.2(3) . . ?
C2 C1 C6 117.8(3) . . ?
H36a C36 O7 110.45(15) . . ?
H36b C36 O7 110.45(14) . . ?
H36b C36 H36a 108.6 . . ?
C37 C36 O7 106.4(2) . . ?
C37 C36 H36a 110.45(15) . . ?
C37 C36 H36b 110.45(15) . . ?
C43 C38 O8 115.8(2) . . ?
C39 C38 O8 124.7(2) . . ?
C39 C38 C43 119.5(2) . . ?
C36 C37 O8 107.4(2) . . ?
H37a C37 O8 110.22(13) . . ?
H37a C37 C36 110.22(15) . . ?
H37b C37 O8 110.22(13) . . ?
H37b C37 C36 110.22(15) . . ?
H37b C37 H37a 108.5 . . ?
C38 C43 O9 116.1(2) . . ?
C42 C43 O9 124.4(2) . . ?
C42 C43 C38 119.4(3) . . ?
C30 O4 C29 121.5(3) . . ?
C1 C7 N1 111.2(2) . . ?
H7a C7 N1 109.39(14) . . ?
H7a C7 C1 109.39(15) . . ?
H7b C7 N1 109.39(14) . . ?
H7b C7 C1 109.39(15) . . ?
H7b C7 H7a 108.0 . . ?
C9 C10 Fe1 69.38(14) . . ?
H10 C10 Fe1 126.34(10) . . ?
H10 C10 C9 125.66(16) . . ?
C11 C10 Fe1 70.20(18) . . ?
C11 C10 C9 108.7(3) . . ?
C11 C10 H10 125.7(2) . . ?
C9 C8 N1 110.18(19) . . ?
H8a C8 N1 109.62(12) . . ?
H8a C8 C9 109.62(14) . . ?
H8b C8 N1 109.62(12) . . ?
H8b C8 C9 109.62(14) . . ?
H8b C8 H8a 108.1 . . ?
H6 C6 C1 119.69(17) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.69(17) . . ?
H39 C39 C38 119.98(16) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0(2) . . ?
H44a C44 O9 110.00(15) . . ?
H44b C44 O9 110.00(13) . . ?
H44b C44 H44a 108.4 . . ?
C45 C44 O9 108.5(2) . . ?
C45 C44 H44a 110.00(17) . . ?
C45 C44 H44b 110.00(15) . . ?
C3 C4 C5 117.4(3) . . ?
C19 C4 C5 121.4(3) . . ?
C19 C4 C3 121.2(3) . . ?
C24 C29 O4 115.4(3) . . ?
C28 C29 O4 125.0(3) . . ?
C28 C29 C24 119.5(3) . . ?
C29 C24 O3 116.0(3) . . ?
C25 C24 O3 124.7(3) . . ?
C25 C24 C29 119.3(3) . . ?
C32 O5 C31 117.1(4) . . ?
H42 C42 C43 119.73(17) . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.73(18) . . ?
C10 C11 Fe1 69.17(17) . . ?
H11 C11 Fe1 125.98(11) . . ?
H11 C11 C10 126.1(2) . . ?
C12 C11 Fe1 70.4(2) . . ?
C12 C11 C10 107.9(3) . . ?
C12 C11 H11 126.1(2) . . ?
C44 C45 O10 110.4(2) . . ?
H45a C45 O10 109.56(17) . . ?
H45a C45 C44 109.56(17) . . ?
H45b C45 O10 109.56(14) . . ?
H45b C45 C44 109.56(15) . . ?
H45b C45 H45a 108.1 . . ?
H21a C21 O2 109.88(17) . . ?
H21b C21 O2 109.88(17) . . ?
H21b C21 H21a 108.3 . . ?
C20 C21 O2 109.0(2) . . ?
C20 C21 H21a 109.9(2) . . ?
C20 C21 H21b 109.88(17) . . ?
H23a C23 O3 109.77(15) . . ?
H23b C23 O3 109.77(18) . . ?
H23b C23 H23a 108.2 . . ?
C22 C23 O3 109.5(3) . . ?
C22 C23 H23a 109.77(16) . . ?
C22 C23 H23b 109.77(18) . . ?
C23 C22 O2 109.1(2) . . ?
H22a C22 O2 109.86(14) . . ?
H22a C22 C23 109.86(17) . . ?
H22b C22 O2 109.86(17) . . ?
H22b C22 C23 109.86(19) . . ?
H22b C22 H22a 108.3 . . ?
C4 C5 C6 121.7(3) . . ?
H5 C5 C6 119.17(17) . . ?
H5 C5 C4 119.17(18) . . ?
C33 O6 C34 113.7(5) . . ?
C9 C13 Fe1 69.72(16) . . ?
H13 C13 Fe1 125.69(11) . . ?
H13 C13 C9 126.26(19) . . ?
C12 C13 Fe1 69.9(2) . . ?
C12 C13 C9 107.5(3) . . ?
C12 C13 H13 126.3(2) . . ?
H18 C18 Fe1 127.08(12) . . ?
C17 C18 Fe1 70.0(2) . . ?
C17 C18 H18 124.9(3) . . ?
C14 C18 Fe1 69.6(2) . . ?
C14 C18 H18 124.9(2) . . ?
C14 C18 C17 110.2(4) . . ?
H41 C41 C42 119.92(18) . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.92(19) . . ?
H16 C16 Fe1 126.10(13) . . ?
C17 C16 Fe1 70.6(2) . . ?
C17 C16 H16 126.0(3) . . ?
C15 C16 Fe1 69.0(2) . . ?
C15 C16 H16 126.0(3) . . ?
C15 C16 C17 108.1(4) . . ?
H35a C35 O7 109.20(17) . . ?
H35b C35 O7 109.20(17) . . ?
H35b C35 H35a 107.9 . . ?
C34 C35 O7 112.1(3) . . ?
C34 C35 H35a 109.2(2) . . ?
C34 C35 H35b 109.2(2) . . ?
H3 C3 C4 119.14(19) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.14(19) . . ?
C18 C17 Fe1 70.5(2) . . ?
C16 C17 Fe1 69.9(2) . . ?
C16 C17 C18 108.4(4) . . ?
H17 C17 Fe1 125.49(14) . . ?
H17 C17 C18 125.8(3) . . ?
H17 C17 C16 125.8(3) . . ?
C41 C40 C39 120.3(3) . . ?
H40 C40 C39 119.9(2) . . ?
H40 C40 C41 119.85(19) . . ?
C3 C2 C1 120.7(3) . . ?
H2 C2 C1 119.63(17) . . ?
H2 C2 C3 119.63(19) . . ?
H46a C46 O10 109.88(19) . . ?
H46b C46 O10 109.9(2) . . ?
H46b C46 H46a 108.3 . . ?
C47 C46 O10 109.0(3) . . ?
C47 C46 H46a 109.9(2) . . ?
C47 C46 H46b 109.9(3) . . ?
H28 C28 C29 120.1(3) . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1(3) . . ?
C21 C20 O1 109.3(3) . . ?
H20a C20 O1 109(2) . . ?
H20a C20 C21 110(2) . . ?
H20b C20 O1 112(2) . . ?
H20b C20 C21 106(2) . . ?
H20b C20 H20a 111(3) . . ?
C11 C12 Fe1 70.7(2) . . ?
C13 C12 Fe1 68.92(19) . . ?
C13 C12 C11 109.4(3) . . ?
H12 C12 Fe1 126.62(10) . . ?
H12 C12 C11 125.3(2) . . ?
H12 C12 C13 125.3(2) . . ?
C35 C34 O6 109.1(3) . . ?
H34a C34 O6 80(2) . . ?
H34a C34 C35 119(2) . . ?
H34b C34 O6 112(2) . . ?
H34b C34 C35 111(2) . . ?
H34b C34 H34a 121(3) . . ?
H19a C19 C4 109.5 . . ?
H19b C19 C4 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C4 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C18 C14 Fe1 70.8(2) . . ?
H14 C14 Fe1 125.31(12) . . ?
H14 C14 C18 126.5(2) . . ?
C15 C14 Fe1 69.0(2) . . ?
C15 C14 C18 107.1(4) . . ?
C15 C14 H14 126.5(3) . . ?
C46 C47 O1 108.6(3) . . ?
H47a C47 O1 109.98(17) . . ?
H47a C47 C46 109.98(18) . . ?
H47b C47 O1 110.0(2) . . ?
H47b C47 C46 110.0(3) . . ?
H47b C47 H47a 108.4 . . ?
H30a C30 O4 109.6(2) . . ?
H30b C30 O4 109.6(2) . . ?
H30b C30 H30a 108.1 . . ?
C31 C30 O4 110.3(4) . . ?
C31 C30 H30a 109.6(3) . . ?
C31 C30 H30b 109.6(3) . . ?
C16 C15 Fe1 69.6(2) . . ?
C14 C15 Fe1 69.6(2) . . ?
C14 C15 C16 106.2(4) . . ?
H15 C15 Fe1 125.55(14) . . ?
H15 C15 C16 126.9(3) . . ?
H15 C15 C14 126.9(3) . . ?
C30 C31 O5 110.3(4) . . ?
H31a C31 O5 109.6(2) . . ?
H31a C31 C30 109.6(3) . . ?
H31b C31 O5 109.6(3) . . ?
H31b C31 C30 109.6(3) . . ?
H31b C31 H31a 108.1 . . ?
H33a C33 O6 109.5(2) . . ?
H33b C33 O6 109.5(4) . . ?
H33b C33 H33a 108.1 . . ?
C32 C33 O6 110.8(6) . . ?
C32 C33 H33a 109.5(3) . . ?
C32 C33 H33b 109.5(4) . . ?
C33 C32 O5 112.5(5) . . ?
H32a C32 O5 109.1(3) . . ?
H32a C32 C33 109.1(3) . . ?
H32b C32 O5 109.1(3) . . ?
H32b C32 C33 109.1(4) . . ?
H32b C32 H32a 107.8 . . ?
H25 C25 C24 120.0(3) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0(4) . . ?
H27 C27 C28 119.7(3) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7(3) . . ?
C27 C26 C25 120.9(5) . . ?
H26 C26 C25 119.6(4) . . ?
H26 C26 C27 119.6(3) . . ?
F6 P1 F5 88.69(16) . . ?
F1 P1 F5 90.59(15) . . ?
F1 P1 F6 179.25(18) . . ?
F4 P1 F5 91.6(2) . . ?
F4 P1 F6 89.5(2) . . ?
F4 P1 F1 90.3(2) . . ?
F2 P1 F5 87.5(2) . . ?
F2 P1 F6 91.3(2) . . ?
F2 P1 F1 88.9(2) . . ?
F2 P1 F4 178.8(2) . . ?
F3 P1 F5 179.13(17) . . ?
F3 P1 F6 91.97(17) . . ?
F3 P1 F1 88.74(16) . . ?
F3 P1 F4 87.8(2) . . ?
F3 P1 F2 93.0(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.902
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_chemical_name_systematic        
'[N-(4-methylbenzyl)ammoniumethylferrocene hexafluorophosphate][dibenzo[30]crown-10 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, CH2Cl2, diethylether'
####################################################################### 
# 
# 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_200317_horie_4_-90
_database_code_depnum_ccdc_archive 'CCDC 2033802'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H16 Fe N, F6 P, C H2 Cl2, C20 H24 O6'
_chemical_formula_sum            'C33 H42 Cl2 F6 Fe N O6 P'
_chemical_formula_weight         820.42
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 0.01920 0.00962 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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
F 0.07537 0.05506 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'
O 0.05239 0.03377 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 0.03256 0.01839 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 0.30360 0.43703 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 -1.15373 3.21308 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      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                   9.7522(2)
_cell_length_b                   11.4459(2)
_cell_length_c                   16.6761(3)
_cell_angle_alpha                95.500(2)
_cell_angle_beta                 95.052(2)
_cell_angle_gamma                104.805(2)
_cell_volume                     1779.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14434
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      75.9070
_cell_measurement_theta_min      3.9890
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.5314
_exptl_crystal_description       Lump
_exptl_crystal_F_000             850.6197
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22171
_diffrn_reflns_theta_full        76.5259
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         4.03
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9488
_diffrn_measured_fraction_theta_max 0.9488
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -56.00   0.50    0.05    --  -46.57-152.00 141.00  124
  2  ω   -134.00-109.00   0.50    0.05    -- -102.00-152.00 141.00   50
  3  ω   -174.00 -90.00   0.50    0.05    -- -102.00 -45.00 120.00  168
  4  ω    -23.00  20.00   0.50    0.05    --  -46.57  19.00 150.00   86
  5  ω    -55.00 -22.00   0.50    0.05    --  -46.57 121.00  23.00   66
  6  ω    -69.00 -43.00   0.50    0.05    -- -102.00  61.00 120.00   52
  7  ω    -69.00 -37.00   0.50    0.05    -- -102.00  61.00 150.00   64
  8  ω    -67.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   76
  9  ω    -68.00 -38.00   0.50    0.05    -- -102.00  61.00   0.00   60
 10  ω   -108.00 -66.00   0.50    0.05    -- -102.00 121.00  23.00   84
 11  ω    -99.00 -36.00   0.50    0.05    -- -102.00  77.00   0.00  126
 12  ω   -107.00 -47.00   0.50    0.05    -- -102.00 105.00 -78.17  120
 13  ω    -73.00 -47.00   0.50    0.05    -- -102.00  77.00-150.00   52
 14  ω    -93.00 -68.00   0.50    0.05    --  -46.57 152.00-176.00   50
 15  ω   -125.00 -94.00   0.50    0.05    -- -102.00 152.00-176.00   62
 16  ω    -87.00 -49.00   0.50    0.05    -- -102.00 152.00-176.00   76
 17  ω   -108.00 -29.00   0.50    0.05    -- -102.00 109.00-160.83  158
 18  ω   -110.00 -31.00   0.50    0.05    -- -102.00 125.00 -30.00  158
 19  ω   -125.00 -90.00   0.50    0.05    -- -102.00 -30.00   0.00   70
 20  ω   -149.00 -77.00   0.50    0.05    -- -102.00-121.00 -59.00  144
 21  ω   -118.00 -29.00   0.50    0.05    --  -46.57 -77.00-150.00  178
 22  ω    -62.00 -37.00   0.50    0.05    --  -46.57 -77.00-180.00   50
 23  ω   -119.00 -94.00   0.50    0.05    --  -46.57-125.00-120.00   50
 24  ω   -118.00 -74.00   0.50    0.05    --  -46.57 -77.00-180.00   88
 25  ω   -131.00-100.00   0.50    0.05    -- -102.00 -45.00-150.00   62
 26  ω   -164.00-135.00   0.50    0.05    -- -102.00 -45.00-150.00   58
 27  ω   -171.00 -88.00   0.50    0.05    -- -102.00 -15.00-180.00  166
 28  ω     61.00 105.00   0.50    0.05    --   46.57 152.00-176.00   88
 29  ω     87.00 112.00   0.50    0.05    --  104.61 152.00-176.00   50
 30  ω    118.00 151.00   0.50    0.05    --  104.61  45.00-150.00   66
 31  ω     93.00 176.00   0.50    0.05    --  104.61  45.00 -60.00  166
 32  ω    100.00 125.00   0.50    0.05    --  104.61 121.00  23.00   50
 33  ω     32.00  68.00   0.50    0.05    --  104.61 -61.00 150.00   72
 34  ω     53.00 105.00   0.50    0.05    --  104.61 -94.00  60.00  104
 35  ω     57.00  82.00   0.50    0.05    --  104.61-152.00 141.00   50
 36  ω     71.00  96.00   0.50    0.05    --  104.61-125.00 150.00   50
 37  ω     41.00  69.00   0.50    0.05    --  104.61-125.00 150.00   56
 38  ω     69.00 107.00   0.50    0.05    --   46.57-152.00 141.00   76
 39  ω     26.00  87.00   0.50    0.05    --   46.57-121.00 -59.00  122
 40  ω     48.00  73.00   0.50    0.05    --  104.61-121.00 -59.00   50
 41  ω     54.00 110.00   0.50    0.05    --  104.61-125.00-150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6400
_reflns_number_total             7109
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6921
_refine_diff_density_min         -1.0625
_refine_diff_density_rms         0.1317
_refine_ls_d_res_high            0.7927
_refine_ls_d_res_low             10.9820
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.0058
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1755
_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 Secondary CH2 refined with riding coordinates:
 N44(H44a,H44b), C43(H43a,H43b), C15(H15a,H15b), C27(H27a,H27b), C14(H14a,
 H14b), C18(H18a,H18b), C28(H28a,H28b), C30(H30a,H30b), C17(H17a,H17b),
 C31(H31a,H31b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C34(H34), C37(H37), C40(H40), C36(H36), C48(H48), C41(H41),
 C21(H21), C35(H35), C39(H39), C24(H24), C47(H47), C23(H23), C22(H22), C50(H50),
  C49(H49), C46(H46)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c)
;
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
Fe1 Fe 0.79069(4) 0.24804(4) 0.93173(2) 0.02273(16) Uani 1.000000 .
P2 P 0.71188(7) 0.76439(6) 0.78041(5) 0.0289(2) Uani 1.000000 .
Cl9 Cl 0.82059(12) 0.52031(10) 0.57069(7) 0.0632(3) Uani 1.000000 .
Cl11 Cl 1.03848(11) 0.52079(10) 0.70216(8) 0.0673(3) Uani 1.000000 .
O32 O 0.22660(19) 0.12327(16) 0.79957(11) 0.0250(4) Uani 1.000000 .
O13 O 0.33525(19) 0.32417(16) 0.73875(11) 0.0247(4) Uani 1.000000 .
O29 O 0.30437(19) -0.08670(16) 0.74618(12) 0.0270(4) Uani 1.000000 .
O19 O 0.3131(2) 0.08539(17) 0.51438(12) 0.0288(4) Uani 1.000000 .
F6 F 0.6069(2) 0.69193(19) 0.70150(12) 0.0469(5) Uani 1.000000 .
O16 O 0.4830(2) 0.31329(17) 0.60373(11) 0.0270(4) Uani 1.000000 .
F4 F 0.7272(3) 0.63811(18) 0.80757(13) 0.0513(5) Uani 1.000000 .
O26 O 0.2700(2) -0.12031(17) 0.57651(12) 0.0300(4) Uani 1.000000 .
F3 F 0.6940(3) 0.88866(19) 0.75103(15) 0.0597(6) Uani 1.000000 .
F8 F 0.8421(2) 0.7701(2) 0.72814(17) 0.0613(6) Uani 1.000000 .
F5 F 0.5785(3) 0.7549(3) 0.82936(15) 0.0659(7) Uani 1.000000 .
N44 N 0.4959(2) 0.11931(19) 0.70622(13) 0.0233(4) Uani 1.000000 .
H44a H 0.4116(2) 0.06223(19) 0.69828(13) 0.0280(5) Uiso 1.000000 R
H44b H 0.4791(2) 0.19081(19) 0.69678(13) 0.0280(5) Uiso 1.000000 R
F7 F 0.8160(3) 0.8352(2) 0.85804(16) 0.0683(8) Uani 1.000000 .
C38 C 0.6908(3) 0.2296(2) 0.81816(16) 0.0229(5) Uani 1.000000 .
C12 C 0.3179(2) 0.3368(2) 0.81984(15) 0.0215(5) Uani 1.000000 .
C42 C 0.8358(3) 0.2224(2) 0.81550(16) 0.0248(5) Uani 1.000000 .
H42 H 0.8639(3) 0.1569(2) 0.79151(16) 0.0297(6) Uiso 1.000000 R
C33 C 0.2605(2) 0.2284(2) 0.85269(15) 0.0222(5) Uani 1.000000 .
C34 C 0.2461(3) 0.2332(3) 0.93477(17) 0.0305(6) Uani 1.000000 .
H34 H 0.2108(3) 0.1616(3) 0.95705(17) 0.0366(7) Uiso 1.000000 R
C43 C 0.5587(3) 0.1293(2) 0.79291(16) 0.0243(5) Uani 1.000000 .
H43a H 0.4872(3) 0.1403(2) 0.82770(16) 0.0291(6) Uiso 1.000000 R
H43b H 0.5797(3) 0.0529(2) 0.80196(16) 0.0291(6) Uiso 1.000000 R
C37 C 0.3535(3) 0.4476(3) 0.86909(17) 0.0279(6) Uani 1.000000 .
H37 H 0.3894(3) 0.5197(3) 0.84746(17) 0.0335(7) Uiso 1.000000 R
C15 C 0.4091(3) 0.4041(2) 0.61879(17) 0.0293(6) Uani 1.000000 .
H15a H 0.4555(3) 0.4773(2) 0.59647(17) 0.0351(7) Uiso 1.000000 R
H15b H 0.3117(3) 0.3752(2) 0.59266(17) 0.0351(7) Uiso 1.000000 R
C20 C 0.2008(3) -0.0074(2) 0.47644(15) 0.0254(5) Uani 1.000000 .
C45 C 0.5900(3) 0.0872(3) 0.64745(17) 0.0286(6) Uani 1.000000 .
H45a H 0.6221(19) 0.0190(13) 0.6630(8) 0.0428(8) Uiso 1.000000 GR
H45b H 0.5379(7) 0.0661(19) 0.5942(3) 0.0428(8) Uiso 1.000000 GR
H45c H 0.6710(12) 0.1555(7) 0.6471(10) 0.0428(8) Uiso 1.000000 GR
C27 C 0.2277(3) -0.2233(2) 0.61972(18) 0.0314(6) Uani 1.000000 .
H27a H 0.1272(3) -0.2391(2) 0.62679(18) 0.0376(7) Uiso 1.000000 R
H27b H 0.2428(3) -0.2951(2) 0.58982(18) 0.0376(7) Uiso 1.000000 R
C14 C 0.4089(3) 0.4322(2) 0.70810(17) 0.0280(5) Uani 1.000000 .
H14a H 0.3616(3) 0.4960(2) 0.71899(17) 0.0336(7) Uiso 1.000000 R
H14b H 0.5062(3) 0.4603(2) 0.73448(17) 0.0336(7) Uiso 1.000000 R
C40 C 0.8423(3) 0.4097(2) 0.88265(18) 0.0282(6) Uani 1.000000 .
H40 H 0.8760(3) 0.4876(2) 0.91064(18) 0.0338(7) Uiso 1.000000 R
C18 C 0.3412(4) 0.1965(3) 0.47879(17) 0.0331(6) Uani 1.000000 .
H18a H 0.3458(4) 0.1800(3) 0.42108(17) 0.0397(7) Uiso 1.000000 R
H18b H 0.2653(4) 0.2358(3) 0.48616(17) 0.0397(7) Uiso 1.000000 R
C28 C 0.3166(3) -0.1947(2) 0.70051(18) 0.0303(6) Uani 1.000000 .
H28a H 0.4159(3) -0.1854(2) 0.69231(18) 0.0364(7) Uiso 1.000000 R
H28b H 0.2879(3) -0.2626(2) 0.73149(18) 0.0364(7) Uiso 1.000000 R
C30 C 0.1652(3) -0.0922(3) 0.76889(18) 0.0305(6) Uani 1.000000 .
H30a H 0.1018(3) -0.0856(3) 0.72232(18) 0.0366(7) Uiso 1.000000 R
H30b H 0.1260(3) -0.1692(3) 0.78896(18) 0.0366(7) Uiso 1.000000 R
C36 C 0.3351(3) 0.4502(3) 0.95152(18) 0.0341(7) Uani 1.000000 .
H36 H 0.3576(3) 0.5243(3) 0.98445(18) 0.0410(8) Uiso 1.000000 R
C48 C 0.9101(3) 0.2201(3) 1.0321(2) 0.0406(7) Uani 1.000000 .
H48 H 1.0086(3) 0.2488(3) 1.0446(2) 0.0487(9) Uiso 1.000000 R
C41 C 0.9279(3) 0.3330(3) 0.85599(17) 0.0285(6) Uani 1.000000 .
H41 H 1.0271(3) 0.3522(3) 0.86376(17) 0.0342(7) Uiso 1.000000 R
C17 C 0.4813(3) 0.2784(3) 0.51920(17) 0.0325(6) Uani 1.000000 .
H17a H 0.5042(3) 0.3513(3) 0.49235(17) 0.0390(7) Uiso 1.000000 R
H17b H 0.5555(3) 0.2371(3) 0.51180(17) 0.0390(7) Uiso 1.000000 R
C25 C 0.1805(3) -0.1186(2) 0.50836(15) 0.0247(5) Uani 1.000000 .
C21 C 0.1116(3) 0.0014(3) 0.40915(18) 0.0336(6) Uani 1.000000 .
H21 H 0.1224(3) 0.0756(3) 0.38872(18) 0.0403(8) Uiso 1.000000 R
C35 C 0.2839(3) 0.3441(3) 0.98406(17) 0.0359(7) Uani 1.000000 .
H35 H 0.2746(3) 0.3465(3) 1.03917(17) 0.0430(8) Uiso 1.000000 R
C31 C 0.1785(3) 0.0110(3) 0.83366(18) 0.0312(6) Uani 1.000000 .
H31a H 0.2464(3) 0.0072(3) 0.87881(18) 0.0375(7) Uiso 1.000000 R
H31b H 0.0869(3) 0.0062(3) 0.85342(18) 0.0375(7) Uiso 1.000000 R
C39 C 0.6966(3) 0.3466(3) 0.85916(17) 0.0282(6) Uani 1.000000 .
H39 H 0.6185(3) 0.3763(3) 0.86879(17) 0.0338(7) Uiso 1.000000 R
C24 C 0.0762(3) -0.2198(3) 0.47027(19) 0.0328(6) Uani 1.000000 .
H24 H 0.0640(3) -0.2942(3) 0.49061(19) 0.0394(7) Uiso 1.000000 R
C47 C 0.8077(4) 0.2810(4) 1.05580(19) 0.0423(7) Uani 1.000000 .
H47 H 0.8271(4) 0.3568(4) 1.08659(19) 0.0507(9) Uiso 1.000000 R
C23 C -0.0104(3) -0.2098(3) 0.40128(19) 0.0392(7) Uani 1.000000 .
H23 H -0.0794(3) -0.2779(3) 0.37518(19) 0.0470(8) Uiso 1.000000 R
C22 C 0.0064(3) -0.0998(3) 0.37215(19) 0.0405(7) Uani 1.000000 .
H22 H -0.0532(3) -0.0930(3) 0.32717(19) 0.0486(9) Uiso 1.000000 R
C50 C 0.6881(4) 0.0990(3) 0.9820(2) 0.0488(9) Uani 1.000000 .
H50 H 0.6148(4) 0.0339(3) 0.9559(2) 0.0585(10) Uiso 1.000000 R
C49 C 0.8349(4) 0.1067(3) 0.9856(2) 0.0447(8) Uani 1.000000 .
H49 H 0.8755(4) 0.0487(3) 0.9621(2) 0.0536(9) Uiso 1.000000 R
C46 C 0.6702(4) 0.2055(4) 1.0240(2) 0.0474(9) Uani 1.000000 .
H46 H 0.5836(4) 0.2234(4) 1.0300(2) 0.0568(10) Uiso 1.000000 R
C10 C 0.8552(4) 0.4791(3) 0.6684(3) 0.0522(9) Uani 1.000000 .
H10a H 0.8061(4) 0.5186(3) 0.7062(3) 0.0627(11) Uiso 1.000000 R
H10b H 0.8178(4) 0.3918(3) 0.6672(3) 0.0627(11) 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
Fe1 C38 2.018(3) . ?
Fe1 C42 2.035(3) . ?
Fe1 C40 2.057(3) . ?
Fe1 C48 2.052(3) . ?
Fe1 C41 2.049(3) . ?
Fe1 C39 2.043(3) . ?
Fe1 C47 2.052(3) . ?
Fe1 C50 2.041(3) . ?
Fe1 C49 2.043(3) . ?
Fe1 C46 2.039(3) . ?
P2 F6 1.608(2) . ?
P2 F4 1.5940(19) . ?
P2 F3 1.593(2) . ?
P2 F8 1.594(2) . ?
P2 F5 1.582(2) . ?
P2 F7 1.584(2) . ?
Cl9 C10 1.767(4) . ?
Cl11 C10 1.754(4) . ?
O32 C33 1.372(3) . ?
O32 C31 1.440(3) . ?
O13 C12 1.376(3) . ?
O13 C14 1.428(3) . ?
O29 C28 1.426(3) . ?
O29 C30 1.428(3) . ?
O19 C20 1.372(3) . ?
O19 C18 1.429(3) . ?
O16 C15 1.425(3) . ?
O16 C17 1.425(3) . ?
O26 C27 1.431(3) . ?
O26 C25 1.375(3) . ?
N44 H44a 0.9000 . ?
N44 H44b 0.9000 . ?
N44 C43 1.502(3) . ?
N44 C45 1.483(3) . ?
C38 C42 1.441(3) . ?
C38 C43 1.486(3) . ?
C38 C39 1.430(4) . ?
C12 C33 1.408(4) . ?
C12 C37 1.389(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.420(4) . ?
C33 C34 1.386(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.401(4) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.494(4) . ?
C20 C25 1.401(4) . ?
C20 C21 1.386(4) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.496(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.424(4) . ?
C40 C39 1.420(4) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C17 1.504(4) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C31 1.494(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.418(5) . ?
C48 C49 1.430(5) . ?
C41 H41 0.9300 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C25 C24 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C35 H35 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.398(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.422(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(5) . ?
C22 H22 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.407(5) . ?
C50 C46 1.406(6) . ?
C49 H49 0.9300 . ?
C46 H46 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?

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
C42 Fe1 C38 41.65(10) . . ?
C40 Fe1 C38 68.98(10) . . ?
C40 Fe1 C42 68.54(11) . . ?
C48 Fe1 C38 162.08(13) . . ?
C48 Fe1 C42 124.99(12) . . ?
C48 Fe1 C40 121.36(13) . . ?
C41 Fe1 C38 69.28(10) . . ?
C41 Fe1 C42 40.67(11) . . ?
C41 Fe1 C40 40.59(11) . . ?
C41 Fe1 C48 108.16(12) . . ?
C39 Fe1 C38 41.22(10) . . ?
C39 Fe1 C42 69.14(10) . . ?
C39 Fe1 C40 40.52(10) . . ?
C39 Fe1 C48 155.81(13) . . ?
C39 Fe1 C41 68.56(11) . . ?
C47 Fe1 C38 154.64(12) . . ?
C47 Fe1 C42 163.39(12) . . ?
C47 Fe1 C40 110.17(14) . . ?
C47 Fe1 C48 40.43(14) . . ?
C47 Fe1 C41 127.62(13) . . ?
C47 Fe1 C39 121.41(13) . . ?
C50 Fe1 C38 105.74(13) . . ?
C50 Fe1 C42 117.88(14) . . ?
C50 Fe1 C40 164.48(15) . . ?
C50 Fe1 C48 67.98(14) . . ?
C50 Fe1 C41 152.81(15) . . ?
C50 Fe1 C39 126.15(14) . . ?
C50 Fe1 C47 67.98(15) . . ?
C49 Fe1 C38 123.65(13) . . ?
C49 Fe1 C42 105.33(13) . . ?
C49 Fe1 C40 154.73(13) . . ?
C49 Fe1 C48 40.87(15) . . ?
C49 Fe1 C41 118.90(13) . . ?
C49 Fe1 C39 162.29(14) . . ?
C49 Fe1 C47 68.39(15) . . ?
C49 Fe1 C50 40.30(16) . . ?
C46 Fe1 C38 118.65(13) . . ?
C46 Fe1 C42 152.99(14) . . ?
C46 Fe1 C40 128.27(14) . . ?
C46 Fe1 C48 68.19(13) . . ?
C46 Fe1 C41 165.54(15) . . ?
C46 Fe1 C39 108.66(13) . . ?
C46 Fe1 C47 40.68(15) . . ?
C46 Fe1 C50 40.31(17) . . ?
C46 Fe1 C49 68.20(15) . . ?
F4 P2 F6 89.65(11) . . ?
F3 P2 F6 88.78(12) . . ?
F3 P2 F4 178.43(13) . . ?
F8 P2 F6 88.05(13) . . ?
F8 P2 F4 89.91(12) . . ?
F8 P2 F3 89.92(14) . . ?
F5 P2 F6 89.61(13) . . ?
F5 P2 F4 89.65(13) . . ?
F5 P2 F3 90.46(14) . . ?
F5 P2 F8 177.63(15) . . ?
F7 P2 F6 179.59(13) . . ?
F7 P2 F4 90.06(12) . . ?
F7 P2 F3 91.51(13) . . ?
F7 P2 F8 91.66(15) . . ?
F7 P2 F5 90.68(15) . . ?
C31 O32 C33 116.5(2) . . ?
C14 O13 C12 115.75(19) . . ?
C30 O29 C28 114.8(2) . . ?
C18 O19 C20 116.4(2) . . ?
C17 O16 C15 112.1(2) . . ?
C25 O26 C27 115.9(2) . . ?
H44b N44 H44a 107.8 . . ?
C43 N44 H44a 109.00(12) . . ?
C43 N44 H44b 109.00(13) . . ?
C45 N44 H44a 109.00(13) . . ?
C45 N44 H44b 109.00(14) . . ?
C45 N44 C43 112.92(19) . . ?
C42 C38 Fe1 69.82(15) . . ?
C43 C38 Fe1 119.38(18) . . ?
C43 C38 C42 126.7(2) . . ?
C39 C38 Fe1 70.32(15) . . ?
C39 C38 C42 107.4(2) . . ?
C39 C38 C43 125.4(2) . . ?
C33 C12 O13 116.1(2) . . ?
C37 C12 O13 124.1(2) . . ?
C37 C12 C33 119.8(2) . . ?
C38 C42 Fe1 68.54(15) . . ?
H42 C42 Fe1 126.76(7) . . ?
H42 C42 C38 126.07(15) . . ?
C41 C42 Fe1 70.19(16) . . ?
C41 C42 C38 107.9(2) . . ?
C41 C42 H42 126.07(14) . . ?
C12 C33 O32 116.0(2) . . ?
C34 C33 O32 124.6(2) . . ?
C34 C33 C12 119.4(2) . . ?
H34 C34 C33 119.74(17) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.74(18) . . ?
C38 C43 N44 115.5(2) . . ?
H43a C43 N44 108.40(12) . . ?
H43a C43 C38 108.40(14) . . ?
H43b C43 N44 108.40(13) . . ?
H43b C43 C38 108.40(14) . . ?
H43b C43 H43a 107.5 . . ?
H37 C37 C12 120.20(16) . . ?
C36 C37 C12 119.6(3) . . ?
C36 C37 H37 120.20(17) . . ?
H15a C15 O16 109.79(14) . . ?
H15b C15 O16 109.79(14) . . ?
H15b C15 H15a 108.2 . . ?
C14 C15 O16 109.4(2) . . ?
C14 C15 H15a 109.79(14) . . ?
C14 C15 H15b 109.79(15) . . ?
C25 C20 O19 115.9(2) . . ?
C21 C20 O19 124.8(3) . . ?
C21 C20 C25 119.3(3) . . ?
H45a C45 N44 109.5 . . ?
H45b C45 N44 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 N44 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H27a C27 O26 110.20(14) . . ?
H27b C27 O26 110.20(15) . . ?
H27b C27 H27a 108.5 . . ?
C28 C27 O26 107.6(2) . . ?
C28 C27 H27a 110.20(16) . . ?
C28 C27 H27b 110.20(15) . . ?
C15 C14 O13 108.6(2) . . ?
H14a C14 O13 109.98(13) . . ?
H14a C14 C15 109.98(14) . . ?
H14b C14 O13 109.98(14) . . ?
H14b C14 C15 109.98(15) . . ?
H14b C14 H14a 108.4 . . ?
H40 C40 Fe1 127.09(8) . . ?
C41 C40 Fe1 69.41(15) . . ?
C41 C40 H40 125.87(15) . . ?
C39 C40 Fe1 69.20(16) . . ?
C39 C40 H40 125.87(15) . . ?
C39 C40 C41 108.3(2) . . ?
H18a C18 O19 109.98(14) . . ?
H18b C18 O19 109.98(15) . . ?
H18b C18 H18a 108.4 . . ?
C17 C18 O19 108.6(2) . . ?
C17 C18 H18a 109.98(15) . . ?
C17 C18 H18b 109.98(16) . . ?
C27 C28 O29 113.1(2) . . ?
H28a C28 O29 108.96(14) . . ?
H28a C28 C27 108.96(16) . . ?
H28b C28 O29 108.96(14) . . ?
H28b C28 C27 108.96(15) . . ?
H28b C28 H28a 107.8 . . ?
H30a C30 O29 110.11(14) . . ?
H30b C30 O29 110.11(13) . . ?
H30b C30 H30a 108.4 . . ?
C31 C30 O29 108.0(2) . . ?
C31 C30 H30a 110.11(15) . . ?
C31 C30 H30b 110.11(15) . . ?
H36 C36 C37 119.74(17) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.74(17) . . ?
H48 C48 Fe1 126.45(9) . . ?
C47 C48 Fe1 69.78(18) . . ?
C47 C48 H48 126.1(2) . . ?
C49 C48 Fe1 69.26(18) . . ?
C49 C48 H48 126.1(2) . . ?
C49 C48 C47 107.8(3) . . ?
C42 C41 Fe1 69.14(15) . . ?
C40 C41 Fe1 70.00(15) . . ?
C40 C41 C42 108.3(2) . . ?
H41 C41 Fe1 126.56(7) . . ?
H41 C41 C42 125.87(14) . . ?
H41 C41 C40 125.87(15) . . ?
C18 C17 O16 114.3(2) . . ?
H17a C17 O16 108.69(13) . . ?
H17a C17 C18 108.69(15) . . ?
H17b C17 O16 108.69(15) . . ?
H17b C17 C18 108.69(16) . . ?
H17b C17 H17a 107.6 . . ?
C20 C25 O26 116.5(2) . . ?
C24 C25 O26 123.7(3) . . ?
C24 C25 C20 119.8(3) . . ?
H21 C21 C20 119.82(18) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.82(19) . . ?
C36 C35 C34 120.1(3) . . ?
H35 C35 C34 119.96(18) . . ?
H35 C35 C36 119.96(17) . . ?
C30 C31 O32 108.3(2) . . ?
H31a C31 O32 110.05(14) . . ?
H31a C31 C30 110.05(15) . . ?
H31b C31 O32 110.05(13) . . ?
H31b C31 C30 110.05(15) . . ?
H31b C31 H31a 108.4 . . ?
C38 C39 Fe1 68.46(15) . . ?
C40 C39 Fe1 70.27(15) . . ?
C40 C39 C38 108.2(2) . . ?
H39 C39 Fe1 126.92(8) . . ?
H39 C39 C38 125.92(14) . . ?
H39 C39 C40 125.92(15) . . ?
H24 C24 C25 120.04(18) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.04(19) . . ?
C48 C47 Fe1 69.79(18) . . ?
H47 C47 Fe1 126.45(11) . . ?
H47 C47 C48 126.1(2) . . ?
C46 C47 Fe1 69.18(18) . . ?
C46 C47 C48 107.7(3) . . ?
C46 C47 H47 126.1(2) . . ?
H23 C23 C24 120.03(19) . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.03(18) . . ?
C23 C22 C21 120.5(3) . . ?
H22 C22 C21 119.74(19) . . ?
H22 C22 C23 119.74(18) . . ?
H50 C50 Fe1 126.31(11) . . ?
C49 C50 Fe1 69.96(19) . . ?
C49 C50 H50 125.5(2) . . ?
C46 C50 Fe1 69.8(2) . . ?
C46 C50 H50 125.5(2) . . ?
C46 C50 C49 108.9(3) . . ?
C48 C49 Fe1 69.87(18) . . ?
C50 C49 Fe1 69.74(19) . . ?
C50 C49 C48 107.5(3) . . ?
H49 C49 Fe1 125.72(10) . . ?
H49 C49 C48 126.2(2) . . ?
H49 C49 C50 126.2(2) . . ?
C47 C46 Fe1 70.14(18) . . ?
C50 C46 Fe1 69.91(19) . . ?
C50 C46 C47 108.0(3) . . ?
H46 C46 Fe1 125.54(10) . . ?
H46 C46 C47 126.0(2) . . ?
H46 C46 C50 126.0(2) . . ?
Cl11 C10 Cl9 111.7(2) . . ?
H10a C10 Cl9 109.27(13) . . ?
H10a C10 Cl11 109.27(14) . . ?
H10b C10 Cl9 109.27(13) . . ?
H10b C10 Cl11 109.27(13) . . ?
H10b C10 H10a 107.9 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, diethylether'
####################################################################### 
# 
# 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_170933VT200
_database_code_depnum_ccdc_archive 'CCDC 2033795'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3108(6)
_cell_length_b                   25.3315(17)
_cell_length_c                   13.5949(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.1227(13)
_cell_angle_gamma                90
_cell_volume                     3312.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.9114
_cell_measurement_theta_max      22.6576

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28561
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         26.961
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6990
_reflns_number_gt                4851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+4.8998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6990
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8756(8) 0.49442(19) 0.0648(4) 0.0631(16) Uani 1 1 d . . . . .
H1 H 0.8990 0.5246 0.0268 0.076 Uiso 1 1 calc R U . . .
C2 C 0.9721(6) 0.4633(3) 0.1373(5) 0.0700(18) Uani 1 1 d . . . . .
H2 H 1.0755 0.4651 0.1584 0.084 Uiso 1 1 calc R U . . .
C3 C 0.8926(9) 0.42553(19) 0.1742(4) 0.084(2) Uani 1 1 d . . . . .
H3 H 0.9287 0.3955 0.2244 0.101 Uiso 1 1 calc R U . . .
C4 C 0.7524(7) 0.4389(2) 0.1162(4) 0.0641(16) Uani 1 1 d . . . . .
H4 H 0.6694 0.4206 0.1218 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7482(7) 0.4802(2) 0.0534(4) 0.0640(15) Uani 1 1 d . . . . .
H5 H 0.6615 0.4978 0.0057 0.077 Uiso 1 1 calc R U . . .
C6 C 0.7643(4) 0.56750(14) 0.2330(3) 0.0313(8) Uani 1 1 d . . . . .
C7 C 0.7431(5) 0.52575(15) 0.2959(3) 0.0365(9) Uani 1 1 d . . . . .
H7 H 0.6512 0.5117 0.2930 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8755(5) 0.50747(16) 0.3622(3) 0.0447(11) Uani 1 1 d . . . . .
H8 H 0.8932 0.4778 0.4140 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9789(5) 0.53773(17) 0.3419(3) 0.0458(11) Uani 1 1 d . . . . .
H9 H 1.0817 0.5331 0.3769 0.055 Uiso 1 1 calc R U . . .
C10 C 0.9116(4) 0.57465(15) 0.2625(3) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.9583 0.6011 0.2318 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6572(4) 0.59687(15) 0.1465(3) 0.0362(9) Uani 1 1 d . . . . .
H11A H 0.5741 0.5742 0.1159 0.043 Uiso 1 1 calc R U . . .
H11B H 0.6942 0.6045 0.0902 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5450(5) 0.68334(17) 0.0916(3) 0.0427(10) Uani 1 1 d . . . . .
H12A H 0.6084 0.6902 0.0539 0.064 Uiso 1 1 calc R U . . .
H12B H 0.5206 0.7168 0.1168 0.064 Uiso 1 1 calc R U . . .
H12C H 0.4605 0.6663 0.0439 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3750(4) 0.58224(18) 0.3231(3) 0.0428(10) Uani 1 1 d . . . . .
H13A H 0.3196 0.6111 0.3376 0.051 Uiso 1 1 calc R U . . .
H13B H 0.3681 0.5508 0.3644 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3219(5) 0.56961(16) 0.2087(3) 0.0449(10) Uani 1 1 d . . . . .
H14A H 0.3806 0.5418 0.1949 0.054 Uiso 1 1 calc R U . . .
H14B H 0.2259 0.5558 0.1875 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2097(4) 0.64897(15) 0.1282(3) 0.0332(8) Uani 1 1 d . . . . .
C16 C 0.0785(4) 0.63269(17) 0.0657(3) 0.0391(9) Uani 1 1 d . . . . .
H16 H 0.0647 0.5980 0.0371 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0342(4) 0.6668(2) 0.0444(3) 0.0476(11) Uani 1 1 d . . . . .
H17 H -0.1252 0.6555 0.0024 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0118(5) 0.7170(2) 0.0850(3) 0.0488(11) Uani 1 1 d . . . . .
H18 H -0.0883 0.7405 0.0698 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1191(5) 0.73402(17) 0.1473(3) 0.0423(10) Uani 1 1 d . . . . .
H19 H 0.1320 0.7690 0.1741 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2321(4) 0.70012(15) 0.1710(3) 0.0334(8) Uani 1 1 d . . . . .
C21 C 0.3899(5) 0.76579(15) 0.2710(4) 0.0450(10) Uani 1 1 d . . . . .
H21A H 0.3273 0.7754 0.3088 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3706 0.7898 0.2099 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5377(5) 0.77147(16) 0.3428(3) 0.0427(10) Uani 1 1 d . . . . .
H22A H 0.5529 0.8072 0.3744 0.051 Uiso 1 1 calc R U . . .
H22B H 0.5590 0.7453 0.4006 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7657(5) 0.77871(15) 0.3454(4) 0.0440(10) Uani 1 1 d . . . . .
H23A H 0.7951 0.7633 0.4170 0.053 Uiso 1 1 calc R U . . .
H23B H 0.7719 0.8176 0.3522 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8580(5) 0.75932(15) 0.2897(4) 0.0433(10) Uani 1 1 d . . . . .
H24A H 0.8199 0.7705 0.2149 0.052 Uiso 1 1 calc R U . . .
H24B H 0.9518 0.7750 0.3226 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9642(4) 0.68361(14) 0.3899(3) 0.0304(8) Uani 1 1 d . . . . .
C26 C 1.1049(4) 0.68823(16) 0.4111(3) 0.0392(9) Uani 1 1 d . . . . .
H26 H 1.1366 0.7069 0.3634 0.047 Uiso 1 1 calc R U . . .
C27 C 1.2004(4) 0.66597(17) 0.5009(3) 0.0439(10) Uani 1 1 d . . . . .
H27 H 1.2973 0.6694 0.5155 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1530(5) 0.63868(17) 0.5691(3) 0.0454(10) Uani 1 1 d . . . . .
H28 H 1.2181 0.6234 0.6311 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0127(4) 0.63317(16) 0.5488(3) 0.0389(9) Uani 1 1 d . . . . .
H29 H 0.9819 0.6139 0.5962 0.047 Uiso 1 1 calc R U . . .
C30 C 0.9160(4) 0.65577(14) 0.4586(3) 0.0299(8) Uani 1 1 d . . . . .
C31 C 0.7263(4) 0.61857(17) 0.4952(3) 0.0389(9) Uani 1 1 d . . . . .
H31A H 0.7639 0.6306 0.5695 0.047 Uiso 1 1 calc R U . . .
H31B H 0.7589 0.5820 0.4924 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5707(4) 0.61983(17) 0.4551(3) 0.0395(9) Uani 1 1 d . . . . .
H32A H 0.5366 0.5993 0.5028 0.047 Uiso 1 1 calc R U . . .
H32B H 0.5383 0.6567 0.4537 0.047 Uiso 1 1 calc R U . . .
F1 F 0.3619(5) 0.34154(19) 0.1482(3) 0.1202(17) Uani 1 1 d . . . . .
F2 F 0.2680(7) 0.3803(2) 0.2474(5) 0.158(2) Uani 1 1 d . . . . .
F3 F 0.3024(8) 0.4243(2) 0.1235(4) 0.183(3) Uani 1 1 d . . . . .
F4 F 0.4222(8) 0.44235(15) 0.2886(4) 0.188(3) Uani 1 1 d . . . . .
F5 F 0.5257(8) 0.3937(4) 0.1987(9) 0.258(5) Uani 1 1 d . . . . .
F6 F 0.4728(6) 0.35793(18) 0.3181(3) 0.138(2) Uani 1 1 d . . . . .
Fe1 Fe 0.85415(6) 0.50038(2) 0.20734(4) 0.02957(17) Uani 1 1 d . . . . .
N1 N 0.6142(3) 0.64813(11) 0.1828(2) 0.0304(7) Uani 1 1 d . . . . .
H1A H 0.5549 0.6413 0.2172 0.036 Uiso 1 1 calc R U . . .
H1B H 0.6905 0.6646 0.2287 0.036 Uiso 1 1 calc R U . . .
O1 O 0.5167(3) 0.59806(11) 0.3519(2) 0.0378(6) Uani 1 1 d . . . . .
O2 O 0.3229(3) 0.61565(10) 0.1469(2) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.3652(3) 0.71215(10) 0.2353(2) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.6267(3) 0.76344(11) 0.2858(2) 0.0389(7) Uani 1 1 d . . . . .
O5 O 0.8679(3) 0.70242(10) 0.29568(19) 0.0334(6) Uani 1 1 d . . . . .
O6 O 0.7743(3) 0.65252(10) 0.43120(19) 0.0339(6) Uani 1 1 d . . . . .
P1 P 0.39456(13) 0.39436(5) 0.21832(10) 0.0495(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.316(8) . ?
C1 C2 1.370(8) . ?
C1 Fe1 2.034(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.461(9) . ?
C2 Fe1 2.025(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.416(9) . ?
C3 Fe1 2.021(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.342(8) . ?
C4 Fe1 2.030(4) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.046(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.425(5) . ?
C6 C10 1.436(6) . ?
C6 C11 1.490(5) . ?
C6 Fe1 2.026(4) . ?
C7 C8 1.416(6) . ?
C7 Fe1 2.041(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.419(7) . ?
C8 Fe1 2.045(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.408(6) . ?
C9 Fe1 2.050(4) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.033(4) . ?
C10 H10 1.0000 . ?
C11 N1 1.512(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.485(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.427(5) . ?
C13 C14 1.486(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.440(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.376(6) . ?
C15 O2 1.388(5) . ?
C15 C20 1.405(5) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 O3 1.369(5) . ?
C21 O3 1.435(4) . ?
C21 C22 1.491(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.413(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O4 1.422(5) . ?
C23 C24 1.497(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O5 1.445(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.379(5) . ?
C25 O5 1.392(4) . ?
C25 C30 1.397(5) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 O6 1.374(4) . ?
C31 O6 1.433(4) . ?
C31 C32 1.497(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O1 1.421(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
F1 P1 1.606(4) . ?
F2 P1 1.536(5) . ?
F3 P1 1.503(4) . ?
F4 P1 1.508(4) . ?
F5 P1 1.469(6) . ?
F6 P1 1.598(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?

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
C5 C1 C2 111.2(5) . . ?
C5 C1 Fe1 71.7(3) . . ?
C2 C1 Fe1 69.9(3) . . ?
C5 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
Fe1 C1 H1 124.4 . . ?
C1 C2 C3 105.8(5) . . ?
C1 C2 Fe1 70.6(3) . . ?
C3 C2 Fe1 68.7(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
Fe1 C2 H2 127.1 . . ?
C4 C3 C2 103.8(4) . . ?
C4 C3 Fe1 69.9(3) . . ?
C2 C3 Fe1 69.0(3) . . ?
C4 C3 H3 128.0 . . ?
C2 C3 H3 128.0 . . ?
Fe1 C3 H3 128.0 . . ?
C5 C4 C3 109.5(5) . . ?
C5 C4 Fe1 71.4(3) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Fe1 C4 H4 125.3 . . ?
C1 C5 C4 109.7(6) . . ?
C1 C5 Fe1 70.7(3) . . ?
C4 C5 Fe1 70.2(3) . . ?
C1 C5 H5 125.2 . . ?
C4 C5 H5 125.2 . . ?
Fe1 C5 H5 125.2 . . ?
C7 C6 C10 107.6(3) . . ?
C7 C6 C11 127.8(4) . . ?
C10 C6 C11 124.5(3) . . ?
C7 C6 Fe1 70.1(2) . . ?
C10 C6 Fe1 69.6(2) . . ?
C11 C6 Fe1 122.6(2) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 68.9(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 Fe1 69.9(2) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C10 C9 C8 108.1(4) . . ?
C10 C9 Fe1 69.2(2) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 108.0(4) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 Fe1 69.0(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C11 N1 113.1(3) . . ?
C6 C11 H11A 109.0 . . ?
N1 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
N1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 107.5(3) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C14 C13 111.1(3) . . ?
O2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
O2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 O2 120.4(3) . . ?
C16 C15 C20 120.7(4) . . ?
O2 C15 C20 118.9(3) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O3 C20 C19 125.1(4) . . ?
O3 C20 C15 116.5(3) . . ?
C19 C20 C15 118.4(4) . . ?
O3 C21 C22 109.2(3) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O4 C22 C21 109.8(3) . . ?
O4 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
O4 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O4 C23 C24 108.5(3) . . ?
O4 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O5 C24 C23 110.1(3) . . ?
O5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O5 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 O5 120.7(3) . . ?
C26 C25 C30 120.3(3) . . ?
O5 C25 C30 118.7(3) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O6 C30 C29 124.6(3) . . ?
O6 C30 C25 116.6(3) . . ?
C29 C30 C25 118.8(4) . . ?
O6 C31 C32 109.0(3) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 109.8(3) . . ?
O1 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C3 Fe1 C2 42.3(3) . . ?
C3 Fe1 C6 164.7(3) . . ?
C2 Fe1 C6 149.3(2) . . ?
C3 Fe1 C4 40.9(3) . . ?
C2 Fe1 C4 67.9(2) . . ?
C6 Fe1 C4 125.5(2) . . ?
C3 Fe1 C10 153.6(3) . . ?
C2 Fe1 C10 117.3(2) . . ?
C6 Fe1 C10 41.44(16) . . ?
C4 Fe1 C10 162.3(2) . . ?
C3 Fe1 C1 67.7(2) . . ?
C2 Fe1 C1 39.4(2) . . ?
C6 Fe1 C1 116.08(18) . . ?
C4 Fe1 C1 64.6(2) . . ?
C10 Fe1 C1 107.62(19) . . ?
C3 Fe1 C7 128.6(2) . . ?
C2 Fe1 C7 169.3(2) . . ?
C6 Fe1 C7 41.04(14) . . ?
C4 Fe1 C7 108.96(19) . . ?
C10 Fe1 C7 69.02(16) . . ?
C1 Fe1 C7 149.5(2) . . ?
C3 Fe1 C8 110.80(17) . . ?
C2 Fe1 C8 131.7(2) . . ?
C6 Fe1 C8 68.60(15) . . ?
C4 Fe1 C8 122.4(2) . . ?
C10 Fe1 C8 68.28(16) . . ?
C1 Fe1 C8 168.4(3) . . ?
C7 Fe1 C8 40.55(17) . . ?
C3 Fe1 C5 67.2(2) . . ?
C2 Fe1 C5 66.0(2) . . ?
C6 Fe1 C5 106.07(19) . . ?
C4 Fe1 C5 38.4(2) . . ?
C10 Fe1 C5 125.8(2) . . ?
C1 Fe1 C5 37.6(2) . . ?
C7 Fe1 C5 118.4(2) . . ?
C8 Fe1 C5 153.5(2) . . ?
C3 Fe1 C9 121.4(2) . . ?
C2 Fe1 C9 110.1(2) . . ?
C6 Fe1 C9 68.76(16) . . ?
C4 Fe1 C9 156.7(2) . . ?
C10 Fe1 C9 40.34(16) . . ?
C1 Fe1 C9 129.5(2) . . ?
C7 Fe1 C9 68.49(18) . . ?
C8 Fe1 C9 40.54(19) . . ?
C5 Fe1 C9 163.8(2) . . ?
C12 N1 C11 110.6(3) . . ?
C12 N1 H1A 109.5 . . ?
C11 N1 H1A 109.5 . . ?
C12 N1 H1B 109.5 . . ?
C11 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C32 O1 C13 112.2(3) . . ?
C15 O2 C14 114.7(3) . . ?
C20 O3 C21 116.2(3) . . ?
C22 O4 C23 111.6(3) . . ?
C25 O5 C24 113.9(3) . . ?
C30 O6 C31 115.9(3) . . ?
F5 P1 F3 100.9(5) . . ?
F5 P1 F4 98.5(5) . . ?
F3 P1 F4 93.0(3) . . ?
F5 P1 F2 165.2(5) . . ?
F3 P1 F2 90.3(4) . . ?
F4 P1 F2 90.5(4) . . ?
F5 P1 F6 86.1(5) . . ?
F3 P1 F6 171.7(4) . . ?
F4 P1 F6 90.3(3) . . ?
F2 P1 F6 82.1(3) . . ?
F5 P1 F1 83.9(4) . . ?
F3 P1 F1 88.8(3) . . ?
F4 P1 F1 176.7(3) . . ?
F2 P1 F1 86.7(3) . . ?
F6 P1 F1 87.5(2) . . ?

_refine_diff_density_max         1.312
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6


