# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_240352vt_1_100_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2452984'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (DB18C6)(Fc-An-ammonium)
_chemical_name_systematic        
'[dibenzo[24]crown-8][(2-anthracenylmethyl)(ferrocenylmethyl)aminium hexafluorophosphate]'
_chemical_formula_moiety         'C24 H32 O8, C26 H24 Fe N, F6 P'
_chemical_formula_sum            'C50 H56 F6 Fe N O8 P'
_chemical_formula_weight         999.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe P F '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3461(2)
_cell_length_b                   29.6360(5)
_cell_length_c                   14.0412(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.233(2)
_cell_angle_gamma                90
_cell_volume                     4672.74(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12184
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3700
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37396
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.513
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -53.00   0.50    1.60    --  -42.67 130.00  -6.00   50
  2  ω    -80.00 -55.00   0.50    1.60    --  -42.67 140.00 166.00   50
  3  ω     33.00  58.00   0.50    1.60    --   42.67-130.00 -78.00   50
  4  ω     48.00  98.00   0.50    1.60    --   42.67-140.00 107.00  100
  5  ω   -122.00 -90.00   0.50    8.80    -- -103.00-130.00 -78.00   64
  6  ω   -145.00-120.00   0.50    8.80    -- -103.00-140.00 107.00   50
  7  ω    -93.00 -68.00   0.50    8.80    -- -103.00 140.00 166.00   50
  8  ω    -90.00 -65.00   0.50    8.80    -- -103.00 130.00  -6.00   50
  9  ω    100.00 125.00   0.50    8.80    --  111.34 140.00 166.00   50
 10  ω     40.00  76.00   0.50    8.80    --  111.34-130.00 -78.00   72
 11  ω     49.00  74.00   0.50    8.80    --  111.34-140.00 107.00   50
 12  ω    106.00 131.00   0.50    8.80    --  111.34 130.00  -6.00   50
 13  ω    -13.00  34.00   0.50    1.60    --  -42.67  38.00 120.00   94
 14  ω    -16.00  35.00   0.50    1.60    --  -42.67  38.00   0.00  102
 15  ω    -14.00  30.00   0.50    1.60    --  -42.67  38.00 -90.00   88
 16  ω    -16.00  28.00   0.50    1.60    --  -42.67  38.00 150.00   88
 17  ω    -15.00  35.00   0.50    1.60    --  -42.67  38.00-120.00  100
 18  ω     26.00  53.00   0.50    1.60    --   42.67-125.00-180.00   54
 19  ω    -32.00  20.00   0.50    1.60    --   42.67 -38.00   0.00  104
 20  ω    -93.00 -67.00   0.50    8.80    -- -103.00 125.00 -60.00   52
 21  ω    -93.00 -57.00   0.50    8.80    -- -103.00 104.00  18.82   72
 22  ω    -97.00 -31.00   0.50    8.80    -- -103.00 114.00 -13.47  132
 23  ω    -54.00 -29.00   0.50    8.80    -- -103.00 102.00 -22.54   50
 24  ω    -68.00 -33.00   0.50    8.80    -- -103.00 125.00 -90.00   70
 25  ω   -132.00 -90.00   0.50    8.80    -- -103.00 -15.00-120.00   84
 26  ω    -93.00 -29.00   0.50    8.80    -- -103.00 104.00-116.38  128
 27  ω    -64.00 -32.00   0.50    8.80    -- -103.00 125.00 -60.00   64
 28  ω   -131.00 -92.00   0.50    8.80    -- -103.00 -15.00 -30.00   78
 29  ω    -95.00 -69.00   0.50    8.80    -- -103.00 125.00 -90.00   52
 30  ω    -93.00 -67.00   0.50    8.80    -- -103.00 102.00 -22.54   52
 31  ω    104.00 129.00   0.50    8.80    --  111.34  15.00-120.00   50
 32  ω     38.00  92.00   0.50    8.80    --  111.34 -95.00   0.00  108
 33  ω     66.00  91.00   0.50    8.80    --  111.34 -95.00-120.00   50
 34  ω     39.00  92.00   0.50    8.80    --  111.34 -95.00-180.00  106
 35  ω    108.00 139.00   0.50    8.80    --  111.34  15.00 -30.00   62
 36  ω     97.00 122.00   0.50    8.80    --  111.34  15.00  60.00   50
 37  ω     59.00  92.00   0.50    8.80    --  111.34 -95.00 -60.00   66
 38  ω     39.00  92.00   0.50    8.80    --  111.34 -95.00 -30.00  106
 39  ω    101.00 169.00   0.50    8.80    --  111.34  30.00-180.00  136
 40  ω    102.00 132.00   0.50    8.80    --  111.34  15.00 150.00   60
 41  ω     58.00  83.00   0.50    8.80    --  111.34 -95.00 -90.00   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      -0.0928248000
_diffrn_orient_matrix_UB_12      0.0380917000
_diffrn_orient_matrix_UB_13      -0.0025061000
_diffrn_orient_matrix_UB_21      -0.1004883000
_diffrn_orient_matrix_UB_22      -0.0353211000
_diffrn_orient_matrix_UB_23      -0.0079184000
_diffrn_orient_matrix_UB_31      0.0104604000
_diffrn_orient_matrix_UB_32      -0.0016823000
_diffrn_orient_matrix_UB_33      0.1105671000
_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                6831
_reflns_number_total             8290
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+1.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1118
_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
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,
 H17B), C18(H18A,H18B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B),
 C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C55(H55A,H55B), C57(H57A,H57B),
  N56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C54(H54), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67)
;
_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
C9 C 0.6147(2) 0.64173(9) 0.29239(16) 0.0337(5) Uani 1 1 d . . . . .
C11 C 0.5087(2) 0.69974(11) 0.19848(16) 0.0446(7) Uani 1 1 d . . . . .
H11A H 0.476531 0.678825 0.146169 0.053 Uiso 1 1 calc R U . . .
H11B H 0.583529 0.712917 0.182295 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4208(2) 0.73629(10) 0.20787(17) 0.0402(6) Uani 1 1 d . . . . .
H12A H 0.445878 0.754040 0.267040 0.048 Uiso 1 1 calc R U . . .
H12B H 0.415284 0.756884 0.151892 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2120(2) 0.74681(9) 0.19935(16) 0.0347(5) Uani 1 1 d . . . . .
H14A H 0.217632 0.766412 0.143089 0.042 Uiso 1 1 calc R U . . .
H14B H 0.214100 0.766167 0.257031 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0994(2) 0.72045(9) 0.18384(16) 0.0345(5) Uani 1 1 d . . . . .
H15A H 0.030161 0.741130 0.174276 0.041 Uiso 1 1 calc R U . . .
H15B H 0.097002 0.701305 0.125813 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0204(2) 0.67366(10) 0.26743(17) 0.0394(6) Uani 1 1 d . . . . .
H17A H -0.012133 0.640825 0.279615 0.047 Uiso 1 1 calc R U . . .
H17B H -0.069508 0.677997 0.203927 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0812(2) 0.69514(9) 0.34422(16) 0.0349(5) Uani 1 1 d . . . . .
H18A H -0.074199 0.728396 0.341392 0.042 Uiso 1 1 calc R U . . .
H18B H -0.166708 0.687075 0.334955 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0758(2) 0.68974(9) 0.51459(16) 0.0314(5) Uani 1 1 d . . . . .
C21 C -0.1581(2) 0.72356(9) 0.51793(18) 0.0358(5) Uani 1 1 d . . . . .
H21 H -0.182976 0.741330 0.462367 0.043 Uiso 1 1 calc R U . . .
C22 C -0.2051(2) 0.73184(9) 0.60314(19) 0.0406(6) Uani 1 1 d . . . . .
H22 H -0.261773 0.755290 0.605413 0.049 Uiso 1 1 calc R U . . .
C23 C -0.1693(2) 0.70595(10) 0.68390(18) 0.0412(6) Uani 1 1 d . . . . .
H23 H -0.201582 0.711624 0.741553 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0866(2) 0.67176(9) 0.68131(17) 0.0368(6) Uani 1 1 d . . . . .
H24 H -0.061666 0.654311 0.737343 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0399(2) 0.66291(9) 0.59708(16) 0.0320(5) Uani 1 1 d . . . . .
C27 C 0.0620(2) 0.59689(9) 0.66053(17) 0.0364(6) Uani 1 1 d . . . . .
H27A H -0.014036 0.585593 0.678377 0.044 Uiso 1 1 calc R U . . .
H27B H 0.108844 0.610626 0.718157 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1305(2) 0.55888(9) 0.62357(19) 0.0413(6) Uani 1 1 d . . . . .
H28A H 0.139951 0.534405 0.672066 0.050 Uiso 1 1 calc R U . . .
H28B H 0.083648 0.546682 0.564253 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3253(2) 0.57942(11) 0.68882(18) 0.0474(7) Uani 1 1 d . . . . .
H30A H 0.326242 0.552938 0.731903 0.057 Uiso 1 1 calc R U . . .
H30B H 0.299042 0.606022 0.722913 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4477(2) 0.58746(11) 0.6637(2) 0.0462(7) Uani 1 1 d . . . . .
H31A H 0.507112 0.586127 0.722641 0.055 Uiso 1 1 calc R U . . .
H31B H 0.467602 0.563792 0.618868 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5688(2) 0.64772(9) 0.62255(16) 0.0355(5) Uani 1 1 d . . . . .
H33A H 0.612122 0.643673 0.688371 0.043 Uiso 1 1 calc R U . . .
H33B H 0.564678 0.680489 0.608828 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6380(2) 0.62520(9) 0.55232(16) 0.0331(5) Uani 1 1 d . . . . .
H34A H 0.723054 0.633811 0.566406 0.040 Uiso 1 1 calc R U . . .
H34B H 0.632225 0.592005 0.558069 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6486(2) 0.62244(8) 0.38376(17) 0.0318(5) Uani 1 1 d . . . . .
C37 C 0.7349(2) 0.58930(9) 0.3953(2) 0.0427(6) Uani 1 1 d . . . . .
H37 H 0.759618 0.576478 0.456943 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7861(3) 0.57462(10) 0.3149(2) 0.0510(8) Uani 1 1 d . . . . .
H38 H 0.844669 0.551492 0.322341 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7520(3) 0.59348(11) 0.2264(2) 0.0482(7) Uani 1 1 d . . . . .
H39 H 0.787609 0.583599 0.172795 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6665(2) 0.62660(10) 0.21444(19) 0.0429(7) Uani 1 1 d . . . . .
H40 H 0.642708 0.639251 0.152503 0.051 Uiso 1 1 calc R U . . .
O10 O 0.53219(15) 0.67552(6) 0.28843(10) 0.0342(4) Uani 1 1 d . . . . .
O13 O 0.30903(15) 0.71569(6) 0.21220(11) 0.0337(4) Uani 1 1 d . . . . .
O16 O 0.09470(15) 0.69307(7) 0.26616(11) 0.0381(4) Uani 1 1 d . . . . .
O19 O -0.02385(15) 0.67868(6) 0.43533(11) 0.0335(4) Uani 1 1 d . . . . .
O26 O 0.03940(15) 0.62950(6) 0.58497(11) 0.0374(4) Uani 1 1 d . . . . .
O29 O 0.24515(16) 0.57163(6) 0.60297(12) 0.0395(4) Uani 1 1 d . . . . .
O32 O 0.45112(15) 0.63083(6) 0.61975(11) 0.0371(4) Uani 1 1 d . . . . .
O35 O 0.59014(14) 0.63909(5) 0.45667(10) 0.0288(3) Uani 1 1 d . . . . .
C41 C 0.3320(2) 0.74392(7) 0.45829(14) 0.0244(4) Uani 1 1 d . . . . .
C42 C 0.4565(2) 0.75185(8) 0.45833(15) 0.0277(5) Uani 1 1 d . . . . .
H42 H 0.509991 0.727003 0.463733 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4997(2) 0.79444(8) 0.45075(15) 0.0273(5) Uani 1 1 d . . . . .
H43 H 0.582515 0.798850 0.450092 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4214(2) 0.83262(8) 0.44375(14) 0.0255(5) Uani 1 1 d . . . . .
C45 C 0.4630(2) 0.87673(8) 0.43637(15) 0.0273(5) Uani 1 1 d . . . . .
H45 H 0.545595 0.881752 0.435571 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3854(2) 0.91351(8) 0.43017(14) 0.0274(5) Uani 1 1 d . . . . .
C47 C 0.4263(2) 0.95865(8) 0.42085(15) 0.0311(5) Uani 1 1 d . . . . .
H47 H 0.508290 0.964205 0.418582 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3481(2) 0.99383(8) 0.41519(16) 0.0345(5) Uani 1 1 d . . . . .
H48 H 0.376540 1.023705 0.409459 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2253(2) 0.98662(8) 0.41771(17) 0.0359(5) Uani 1 1 d . . . . .
H49 H 0.172372 1.011609 0.413858 0.043 Uiso 1 1 calc R U . . .
C50 C 0.1825(2) 0.94404(8) 0.42563(17) 0.0329(5) Uani 1 1 d . . . . .
H50 H 0.099815 0.939602 0.426940 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2605(2) 0.90597(8) 0.43199(14) 0.0268(5) Uani 1 1 d . . . . .
C52 C 0.2190(2) 0.86181(8) 0.43936(15) 0.0278(5) Uani 1 1 d . . . . .
H52 H 0.136547 0.856793 0.440449 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2964(2) 0.82507(7) 0.44513(14) 0.0249(4) Uani 1 1 d . . . . .
C54 C 0.2557(2) 0.77966(7) 0.45203(14) 0.0248(4) Uani 1 1 d . . . . .
H54 H 0.173214 0.774268 0.452246 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2863(2) 0.69666(7) 0.46698(14) 0.0242(4) Uani 1 1 d . . . . .
H55A H 0.315338 0.684743 0.531970 0.029 Uiso 1 1 calc R U . . .
H55B H 0.198129 0.697068 0.458733 0.029 Uiso 1 1 calc R U . . .
C57 C 0.2703(2) 0.62073(7) 0.38927(15) 0.0251(4) Uani 1 1 d . . . . .
H57A H 0.282577 0.607042 0.454259 0.030 Uiso 1 1 calc R U . . .
H57B H 0.183504 0.623537 0.368201 0.030 Uiso 1 1 calc R U . . .
C58 C 0.3243(2) 0.59133(7) 0.32070(15) 0.0257(4) Uani 1 1 d . . . . .
C59 C 0.3005(2) 0.59312(8) 0.21819(16) 0.0322(5) Uani 1 1 d . . . . .
H59 H 0.249002 0.613844 0.181084 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3679(2) 0.55819(8) 0.18146(17) 0.0363(6) Uani 1 1 d . . . . .
H60 H 0.368986 0.551558 0.115395 0.044 Uiso 1 1 calc R U . . .
C61 C 0.4331(2) 0.53503(8) 0.26062(18) 0.0331(5) Uani 1 1 d . . . . .
H61 H 0.484560 0.510024 0.256663 0.040 Uiso 1 1 calc R U . . .
C62 C 0.4080(2) 0.55572(8) 0.34664(16) 0.0298(5) Uani 1 1 d . . . . .
H62 H 0.440960 0.547407 0.410243 0.036 Uiso 1 1 calc R U . . .
C63 C 0.0753(2) 0.52613(10) 0.2268(2) 0.0480(7) Uani 1 1 d . . . . .
H63 H 0.025490 0.547461 0.189991 0.058 Uiso 1 1 calc R U . . .
C64 C 0.1016(3) 0.52499(10) 0.3279(2) 0.0484(7) Uani 1 1 d . . . . .
H64 H 0.072138 0.545426 0.370976 0.058 Uiso 1 1 calc R U . . .
C65 C 0.1793(3) 0.48830(10) 0.3545(2) 0.0496(7) Uani 1 1 d . . . . .
H65 H 0.210959 0.479868 0.418351 0.059 Uiso 1 1 calc R U . . .
C66 C 0.2015(3) 0.46625(9) 0.2685(2) 0.0462(7) Uani 1 1 d . . . . .
H66 H 0.250841 0.440597 0.264909 0.055 Uiso 1 1 calc R U . . .
C67 C 0.1368(3) 0.48941(10) 0.1895(2) 0.0487(7) Uani 1 1 d . . . . .
H67 H 0.134701 0.481926 0.123443 0.058 Uiso 1 1 calc R U . . .
Fe1 Fe 0.25389(3) 0.53222(2) 0.26926(2) 0.02704(11) Uani 1 1 d . . . . .
N56 N 0.32707(17) 0.66640(6) 0.39260(12) 0.0247(4) Uani 1 1 d . . . . .
H56A H 0.309758 0.679656 0.333791 0.030 Uiso 1 1 calc R U . . .
H56B H 0.407529 0.663165 0.405463 0.030 Uiso 1 1 calc R U . . .
F3 F 0.07622(15) 0.32060(6) 0.05940(14) 0.0544(4) Uani 1 1 d . . . . .
F4 F 0.22154(15) 0.33717(6) -0.03072(11) 0.0490(4) Uani 1 1 d . . . . .
F5 F 0.22912(16) 0.40821(6) 0.02554(13) 0.0545(4) Uani 1 1 d . . . . .
F6 F 0.08385(13) 0.39117(5) 0.11652(10) 0.0424(3) Uani 1 1 d . . . . .
F7 F 0.05366(15) 0.37923(7) -0.04410(11) 0.0593(5) Uani 1 1 d . . . . .
F8 F 0.25198(14) 0.34924(7) 0.12884(11) 0.0541(4) Uani 1 1 d . . . . .
P2 P 0.15307(6) 0.36464(2) 0.04261(4) 0.03224(15) 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
C9 C36 1.407(4) . ?
C9 C40 1.389(3) . ?
C9 O10 1.367(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.491(4) . ?
C11 O10 1.444(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O13 1.417(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.487(4) . ?
C14 O13 1.427(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O16 1.419(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.502(4) . ?
C17 O16 1.429(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 O19 1.435(3) . ?
C20 C21 1.375(4) . ?
C20 C25 1.416(3) . ?
C20 O19 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 O26 1.365(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(4) . ?
C27 O26 1.431(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O29 1.424(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.501(4) . ?
C30 O29 1.421(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O32 1.429(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.502(3) . ?
C33 O32 1.421(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O35 1.435(3) . ?
C36 C37 1.380(4) . ?
C36 O35 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.432(3) . ?
C41 C54 1.363(3) . ?
C41 C55 1.505(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.364(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.433(3) . ?
C44 C45 1.399(3) . ?
C44 C53 1.439(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(3) . ?
C46 C47 1.428(3) . ?
C46 C51 1.438(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.415(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.362(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.429(3) . ?
C51 C52 1.400(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(3) . ?
C53 C54 1.431(3) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 N56 1.499(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.493(3) . ?
C57 N56 1.497(3) . ?
C58 C59 1.427(3) . ?
C58 C62 1.432(3) . ?
C58 Fe1 2.015(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.427(3) . ?
C59 Fe1 2.039(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.421(4) . ?
C60 Fe1 2.059(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.419(3) . ?
C61 Fe1 2.056(2) . ?
C62 H62 0.9500 . ?
C62 Fe1 2.044(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.408(4) . ?
C63 C67 1.433(4) . ?
C63 Fe1 2.037(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.416(5) . ?
C64 Fe1 2.029(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.427(4) . ?
C65 Fe1 2.034(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.417(4) . ?
C66 Fe1 2.043(3) . ?
C67 H67 0.9500 . ?
C67 Fe1 2.050(3) . ?
N56 H56A 0.9100 . ?
N56 H56B 0.9100 . ?
F3 P2 1.6057(17) . ?
F4 P2 1.5987(15) . ?
F5 P2 1.5902(17) . ?
F6 P2 1.5953(15) . ?
F7 P2 1.5964(17) . ?
F8 P2 1.5952(16) . ?

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
C40 C9 C36 119.8(3) . . ?
O10 C9 C36 115.52(19) . . ?
O10 C9 C40 124.7(2) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O10 C11 H11A 109.9 . . ?
O10 C11 H11B 109.9 . . ?
O10 C11 C12 109.01(19) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O13 C12 C11 107.8(2) . . ?
O13 C12 H12A 110.2 . . ?
O13 C12 H12B 110.2 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
O13 C14 H14A 110.1 . . ?
O13 C14 H14B 110.1 . . ?
O13 C14 C15 108.1(2) . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O16 C15 C14 108.21(19) . . ?
O16 C15 H15A 110.1 . . ?
O16 C15 H15B 110.1 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 C18 110.6(2) . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O19 C18 C17 107.4(2) . . ?
O19 C18 H18A 110.2 . . ?
O19 C18 H18B 110.2 . . ?
C21 C20 C25 119.9(2) . . ?
O19 C20 C21 125.1(2) . . ?
O19 C20 C25 115.0(2) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.4(2) . . ?
O26 C25 C20 115.0(2) . . ?
O26 C25 C24 125.6(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
O26 C27 H27A 110.3 . . ?
O26 C27 H27B 110.3 . . ?
O26 C27 C28 107.26(19) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O29 C28 C27 113.8(2) . . ?
O29 C28 H28A 108.8 . . ?
O29 C28 H28B 108.8 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
O29 C30 H30A 109.9 . . ?
O29 C30 H30B 109.9 . . ?
O29 C30 C31 109.1(2) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O32 C31 C30 109.1(2) . . ?
O32 C31 H31A 109.9 . . ?
O32 C31 H31B 109.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
O32 C33 H33A 108.8 . . ?
O32 C33 H33B 108.8 . . ?
O32 C33 C34 113.8(2) . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O35 C34 C33 108.86(19) . . ?
O35 C34 H34A 109.9 . . ?
O35 C34 H34B 109.9 . . ?
C37 C36 C9 119.5(2) . . ?
C37 C36 O35 124.9(2) . . ?
O35 C36 C9 115.6(2) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C9 C40 H40 119.8 . . ?
C39 C40 C9 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C9 O10 C11 116.06(18) . . ?
C12 O13 C14 113.3(2) . . ?
C15 O16 C17 112.39(18) . . ?
C20 O19 C18 116.71(19) . . ?
C25 O26 C27 116.66(18) . . ?
C30 O29 C28 111.28(18) . . ?
C33 O32 C31 112.84(19) . . ?
C36 O35 C34 115.57(18) . . ?
C42 C41 C55 120.3(2) . . ?
C54 C41 C42 119.3(2) . . ?
C54 C41 C55 120.4(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C53 118.6(2) . . ?
C45 C44 C43 122.0(2) . . ?
C45 C44 C53 119.4(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 121.8(2) . . ?
C45 C46 C51 119.5(2) . . ?
C47 C46 C51 118.7(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(2) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(2) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 118.7(2) . . ?
C52 C51 C46 119.3(2) . . ?
C52 C51 C50 122.1(2) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.3(2) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C44 119.5(2) . . ?
C52 C53 C54 122.2(2) . . ?
C54 C53 C44 118.4(2) . . ?
C41 C54 C53 121.8(2) . . ?
C41 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C41 C55 H55A 109.5 . . ?
C41 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N56 C55 C41 110.83(16) . . ?
N56 C55 H55A 109.5 . . ?
N56 C55 H55B 109.5 . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C58 C57 N56 109.46(17) . . ?
N56 C57 H57A 109.8 . . ?
N56 C57 H57B 109.8 . . ?
C57 C58 Fe1 124.06(15) . . ?
C59 C58 C57 126.4(2) . . ?
C59 C58 C62 107.87(19) . . ?
C59 C58 Fe1 70.30(13) . . ?
C62 C58 C57 125.77(19) . . ?
C62 C58 Fe1 70.43(13) . . ?
C58 C59 H59 126.2 . . ?
C58 C59 Fe1 68.50(13) . . ?
C60 C59 C58 107.7(2) . . ?
C60 C59 H59 126.2 . . ?
C60 C59 Fe1 70.39(14) . . ?
Fe1 C59 H59 126.5 . . ?
C59 C60 H60 125.9 . . ?
C59 C60 Fe1 68.87(13) . . ?
C61 C60 C59 108.3(2) . . ?
C61 C60 H60 125.9 . . ?
C61 C60 Fe1 69.66(13) . . ?
Fe1 C60 H60 127.2 . . ?
C60 C61 H61 125.9 . . ?
C60 C61 Fe1 69.95(14) . . ?
C62 C61 C60 108.2(2) . . ?
C62 C61 H61 125.9 . . ?
C62 C61 Fe1 69.31(13) . . ?
Fe1 C61 H61 126.4 . . ?
C58 C62 H62 126.0 . . ?
C58 C62 Fe1 68.28(13) . . ?
C61 C62 C58 108.0(2) . . ?
C61 C62 H62 126.0 . . ?
C61 C62 Fe1 70.19(14) . . ?
Fe1 C62 H62 127.1 . . ?
C64 C63 H63 126.1 . . ?
C64 C63 C67 107.9(3) . . ?
C64 C63 Fe1 69.44(16) . . ?
C67 C63 H63 126.1 . . ?
C67 C63 Fe1 69.97(16) . . ?
Fe1 C63 H63 126.1 . . ?
C63 C64 H64 125.7 . . ?
C63 C64 C65 108.6(3) . . ?
C63 C64 Fe1 70.05(16) . . ?
C65 C64 H64 125.7 . . ?
C65 C64 Fe1 69.78(16) . . ?
Fe1 C64 H64 126.1 . . ?
C64 C65 H65 126.1 . . ?
C64 C65 C66 107.9(3) . . ?
C64 C65 Fe1 69.44(16) . . ?
C66 C65 H65 126.1 . . ?
C66 C65 Fe1 69.87(15) . . ?
Fe1 C65 H65 126.2 . . ?
C65 C66 H66 126.1 . . ?
C65 C66 Fe1 69.15(15) . . ?
C67 C66 C65 107.9(3) . . ?
C67 C66 H66 126.1 . . ?
C67 C66 Fe1 70.01(15) . . ?
Fe1 C66 H66 126.3 . . ?
C63 C67 H67 126.1 . . ?
C63 C67 Fe1 68.99(15) . . ?
C66 C67 C63 107.8(3) . . ?
C66 C67 H67 126.1 . . ?
C66 C67 Fe1 69.48(16) . . ?
Fe1 C67 H67 127.0 . . ?
C58 Fe1 C59 41.20(9) . . ?
C58 Fe1 C60 68.86(9) . . ?
C58 Fe1 C61 69.00(9) . . ?
C58 Fe1 C62 41.30(9) . . ?
C58 Fe1 C63 120.55(11) . . ?
C58 Fe1 C64 105.26(10) . . ?
C58 Fe1 C65 121.48(11) . . ?
C58 Fe1 C66 158.99(11) . . ?
C58 Fe1 C67 157.83(11) . . ?
C59 Fe1 C60 40.74(10) . . ?
C59 Fe1 C61 68.61(10) . . ?
C59 Fe1 C62 68.93(10) . . ?
C59 Fe1 C66 159.22(11) . . ?
C59 Fe1 C67 122.39(12) . . ?
C61 Fe1 C60 40.39(11) . . ?
C62 Fe1 C60 68.17(10) . . ?
C62 Fe1 C61 40.51(9) . . ?
C62 Fe1 C67 159.92(11) . . ?
C63 Fe1 C59 105.83(12) . . ?
C63 Fe1 C60 122.82(12) . . ?
C63 Fe1 C61 159.62(11) . . ?
C63 Fe1 C62 157.68(11) . . ?
C63 Fe1 C66 68.71(13) . . ?
C63 Fe1 C67 41.04(12) . . ?
C64 Fe1 C59 120.98(11) . . ?
C64 Fe1 C60 157.92(12) . . ?
C64 Fe1 C61 159.26(12) . . ?
C64 Fe1 C62 122.26(11) . . ?
C64 Fe1 C63 40.51(13) . . ?
C64 Fe1 C65 40.79(13) . . ?
C64 Fe1 C66 68.70(12) . . ?
C64 Fe1 C67 68.50(12) . . ?
C65 Fe1 C59 157.54(11) . . ?
C65 Fe1 C60 160.35(12) . . ?
C65 Fe1 C61 124.01(12) . . ?
C65 Fe1 C62 107.56(11) . . ?
C65 Fe1 C63 68.57(13) . . ?
C65 Fe1 C66 40.98(12) . . ?
C65 Fe1 C67 68.52(13) . . ?
C66 Fe1 C60 124.18(11) . . ?
C66 Fe1 C61 109.15(11) . . ?
C66 Fe1 C62 123.70(12) . . ?
C66 Fe1 C67 40.51(13) . . ?
C67 Fe1 C60 108.50(11) . . ?
C67 Fe1 C61 124.16(11) . . ?
C55 N56 H56A 109.0 . . ?
C55 N56 H56B 109.0 . . ?
C57 N56 C55 112.82(16) . . ?
C57 N56 H56A 109.0 . . ?
C57 N56 H56B 109.0 . . ?
H56A N56 H56B 107.8 . . ?
F4 P2 F3 90.28(9) . . ?
F5 P2 F3 179.77(10) . . ?
F5 P2 F4 89.55(9) . . ?
F5 P2 F6 91.50(9) . . ?
F5 P2 F7 90.26(11) . . ?
F5 P2 F8 90.50(10) . . ?
F6 P2 F3 88.67(8) . . ?
F6 P2 F4 178.91(10) . . ?
F6 P2 F7 90.16(9) . . ?
F7 P2 F3 89.59(11) . . ?
F7 P2 F4 90.12(9) . . ?
F8 P2 F3 89.64(10) . . ?
F8 P2 F4 89.38(9) . . ?
F8 P2 F6 90.33(9) . . ?
F8 P2 F7 179.09(12) . . ?

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
C9 C36 C37 C38 -1.3(4) . . . . ?
C9 C36 O35 C34 -169.9(2) . . . . ?
C11 C12 O13 C14 -166.62(18) . . . . ?
C12 C11 O10 C9 -177.8(2) . . . . ?
C14 C15 O16 C17 167.7(2) . . . . ?
C15 C14 O13 C12 167.76(18) . . . . ?
C17 C18 O19 C20 -171.9(2) . . . . ?
C18 C17 O16 C15 -109.1(2) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C20 C25 O26 C27 -169.4(2) . . . . ?
C21 C20 C25 C24 -1.3(4) . . . . ?
C21 C20 C25 O26 178.2(2) . . . . ?
C21 C20 O19 C18 -17.1(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C20 1.3(4) . . . . ?
C23 C24 C25 O26 -178.2(2) . . . . ?
C24 C25 O26 C27 10.1(3) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
C25 C20 O19 C18 162.2(2) . . . . ?
C27 C28 O29 C30 72.1(3) . . . . ?
C28 C27 O26 C25 168.6(2) . . . . ?
C30 C31 O32 C33 160.4(2) . . . . ?
C31 C30 O29 C28 173.5(2) . . . . ?
C33 C34 O35 C36 177.37(19) . . . . ?
C34 C33 O32 C31 74.6(3) . . . . ?
C36 C9 C40 C39 -1.1(4) . . . . ?
C36 C9 O10 C11 171.8(2) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C36 O35 C34 10.1(3) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C9 0.7(4) . . . . ?
C40 C9 C36 C37 1.3(4) . . . . ?
C40 C9 C36 O35 -178.7(2) . . . . ?
C40 C9 O10 C11 -6.9(3) . . . . ?
O10 C9 C36 C37 -177.5(2) . . . . ?
O10 C9 C36 O35 2.5(3) . . . . ?
O10 C9 C40 C39 177.6(2) . . . . ?
O10 C11 C12 O13 -70.7(2) . . . . ?
O13 C14 C15 O16 60.0(2) . . . . ?
O16 C17 C18 O19 -73.4(3) . . . . ?
O19 C20 C21 C22 -179.9(2) . . . . ?
O19 C20 C25 C24 179.3(2) . . . . ?
O19 C20 C25 O26 -1.2(3) . . . . ?
O26 C27 C28 O29 64.3(3) . . . . ?
O29 C30 C31 O32 72.1(3) . . . . ?
O32 C33 C34 O35 70.9(3) . . . . ?
O35 C36 C37 C38 178.8(2) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C41 C55 N56 C57 -172.03(18) . . . . ?
C42 C41 C54 C53 0.2(3) . . . . ?
C42 C41 C55 N56 -53.1(2) . . . . ?
C42 C43 C44 C45 179.7(2) . . . . ?
C42 C43 C44 C53 0.1(3) . . . . ?
C43 C44 C45 C46 -179.64(19) . . . . ?
C43 C44 C53 C52 179.37(19) . . . . ?
C43 C44 C53 C54 -0.9(3) . . . . ?
C44 C45 C46 C47 -178.84(19) . . . . ?
C44 C45 C46 C51 0.4(3) . . . . ?
C44 C53 C54 C41 0.7(3) . . . . ?
C45 C44 C53 C52 -0.2(3) . . . . ?
C45 C44 C53 C54 179.56(18) . . . . ?
C45 C46 C47 C48 -179.8(2) . . . . ?
C45 C46 C51 C50 179.96(19) . . . . ?
C45 C46 C51 C52 -0.4(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C46 C51 C52 C53 0.1(3) . . . . ?
C47 C46 C51 C50 -0.8(3) . . . . ?
C47 C46 C51 C52 178.86(19) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C49 C50 C51 C46 0.2(3) . . . . ?
C49 C50 C51 C52 -179.4(2) . . . . ?
C50 C51 C52 C53 179.8(2) . . . . ?
C51 C46 C47 C48 0.9(3) . . . . ?
C51 C52 C53 C44 0.2(3) . . . . ?
C51 C52 C53 C54 -179.56(19) . . . . ?
C52 C53 C54 C41 -179.55(19) . . . . ?
C53 C44 C45 C46 -0.1(3) . . . . ?
C54 C41 C42 C43 -1.0(3) . . . . ?
C54 C41 C55 N56 128.0(2) . . . . ?
C55 C41 C42 C43 -179.85(19) . . . . ?
C55 C41 C54 C53 179.06(18) . . . . ?
C57 C58 C59 C60 -178.1(2) . . . . ?
C57 C58 C59 Fe1 -118.4(2) . . . . ?
C57 C58 C62 C61 177.6(2) . . . . ?
C57 C58 C62 Fe1 118.5(2) . . . . ?
C58 C57 N56 C55 -174.43(18) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C58 C59 C60 Fe1 58.53(16) . . . . ?
C59 C58 C62 C61 -1.5(3) . . . . ?
C59 C58 C62 Fe1 -60.62(16) . . . . ?
C59 C60 C61 C62 -0.8(3) . . . . ?
C59 C60 C61 Fe1 58.17(17) . . . . ?
C60 C61 C62 C58 1.4(3) . . . . ?
C60 C61 C62 Fe1 59.36(17) . . . . ?
C62 C58 C59 C60 1.0(3) . . . . ?
C62 C58 C59 Fe1 60.70(15) . . . . ?
C63 C64 C65 C66 0.0(3) . . . . ?
C63 C64 C65 Fe1 59.49(19) . . . . ?
C64 C63 C67 C66 -0.5(3) . . . . ?
C64 C63 C67 Fe1 -59.32(19) . . . . ?
C64 C65 C66 C67 -0.3(3) . . . . ?
C64 C65 C66 Fe1 59.26(19) . . . . ?
C65 C66 C67 C63 0.5(3) . . . . ?
C65 C66 C67 Fe1 58.98(19) . . . . ?
C67 C63 C64 C65 0.3(3) . . . . ?
C67 C63 C64 Fe1 59.65(19) . . . . ?
Fe1 C58 C59 C60 -59.72(17) . . . . ?
Fe1 C58 C62 C61 59.14(16) . . . . ?
Fe1 C59 C60 C61 -58.66(17) . . . . ?
Fe1 C60 C61 C62 -58.96(16) . . . . ?
Fe1 C61 C62 C58 -57.96(15) . . . . ?
Fe1 C63 C64 C65 -59.32(19) . . . . ?
Fe1 C63 C67 C66 58.83(19) . . . . ?
Fe1 C64 C65 C66 -59.54(19) . . . . ?
Fe1 C65 C66 C67 -59.52(19) . . . . ?
Fe1 C66 C67 C63 -58.52(19) . . . . ?
N56 C57 C58 C59 -76.2(3) . . . . ?
N56 C57 C58 C62 104.9(2) . . . . ?
N56 C57 C58 Fe1 -165.75(15) . . . . ?

_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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/acetone/Et2O'
