# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_lc73
_database_code_depnum_ccdc_archive 'CCDC 2240663'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C35 H27 F6 Fe S), 2(C32 H12 B F24)'
_chemical_formula_sum            'C67 H39 B F30 Fe S'
_chemical_formula_weight         1512.70
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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                   11.9778(3)
_cell_length_b                   12.5044(3)
_cell_length_c                   21.1080(6)
_cell_angle_alpha                80.916(2)
_cell_angle_beta                 75.471(2)
_cell_angle_gamma                85.239(2)
_cell_volume                     3018.86(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22097
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.7485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1516
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31264
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      '261 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9350
_reflns_number_total             13839
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         13839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.089
_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)+(0.0592P)²+2.9470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C58(H58), C59(H59), C62(H62), C65(H65),
  C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C14(H14), C18(H18), C20(H20),
 C22(H22), C26(H26), C28(H28), C30(H30)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C)
;
_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 1.16649(3) 0.14901(3) 0.92870(2) 0.02470(11) Uani 1 1 d . . . . .
S1 S 0.67419(6) 0.79993(6) 0.73009(4) 0.02727(16) Uani 1 1 d . . . . .
F1 F 0.37513(18) 0.77754(19) 0.99322(11) 0.0610(6) Uani 1 1 d . . . . .
F2 F 0.33806(16) 0.61584(16) 0.98460(10) 0.0472(5) Uani 1 1 d . . . . .
F3 F 0.30352(16) 0.75032(16) 0.91468(10) 0.0465(5) Uani 1 1 d . . . . .
F4 F 1.11965(15) 0.86575(15) 0.52380(10) 0.0418(5) Uani 1 1 d . . . . .
F5 F 0.95042(16) 0.90358(15) 0.50729(9) 0.0396(4) Uani 1 1 d . . . . .
F6 F 1.03657(19) 0.75103(15) 0.48780(9) 0.0490(5) Uani 1 1 d . . . . .
C33 C 1.0335(2) 0.6942(2) 0.62976(14) 0.0275(6) Uani 1 1 d . . . . .
H33 H 1.108651 0.672811 0.606486 0.033 Uiso 1 1 calc R U . . .
C34 C 0.9896(2) 0.6470(2) 0.69278(14) 0.0261(6) Uani 1 1 d . . . . .
H34 H 1.034649 0.592411 0.713023 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8775(2) 0.6776(2) 0.72916(14) 0.0233(5) Uani 1 1 d . . . . .
C36 C 1.1574(3) 0.0943(2) 0.84357(15) 0.0337(7) Uani 1 1 d . . . . .
H36 H 1.123027 0.132147 0.810020 0.040 Uiso 1 1 calc R U . . .
C37 C 1.2737(3) 0.0985(2) 0.84633(15) 0.0335(7) Uani 1 1 d . . . . .
H37 H 1.331236 0.140095 0.815191 0.040 Uiso 1 1 calc R U . . .
C38 C 1.2891(3) 0.0292(2) 0.90403(15) 0.0319(6) Uani 1 1 d . . . . .
H38 H 1.358976 0.015698 0.918064 0.038 Uiso 1 1 calc R U . . .
C39 C 1.1817(3) -0.0162(2) 0.93687(16) 0.0319(6) Uani 1 1 d . . . . .
H39 H 1.166862 -0.065204 0.976986 0.038 Uiso 1 1 calc R U . . .
C40 C 1.1013(3) 0.0237(2) 0.89982(15) 0.0302(6) Uani 1 1 d . . . . .
H40 H 1.022376 0.006379 0.910607 0.036 Uiso 1 1 calc R U . . .
C41 C 1.2098(3) 0.3024(2) 0.92947(15) 0.0298(6) Uani 1 1 d . . . . .
H41 H 1.262915 0.343085 0.894733 0.036 Uiso 1 1 calc R U . . .
C42 C 1.2383(3) 0.2308(2) 0.98293(15) 0.0332(7) Uani 1 1 d . . . . .
H42 H 1.313229 0.216557 0.990750 0.040 Uiso 1 1 calc R U . . .
C43 C 1.1353(3) 0.1844(2) 1.02259(15) 0.0312(6) Uani 1 1 d . . . . .
H43 H 1.128940 0.133126 1.061544 0.037 Uiso 1 1 calc R U . . .
C44 C 1.0430(3) 0.2282(2) 0.99363(14) 0.0272(6) Uani 1 1 d . . . . .
H44 H 0.964404 0.210245 1.009741 0.033 Uiso 1 1 calc R U . . .
C45 C 1.0880(2) 0.3030(2) 0.93669(14) 0.0234(5) Uani 1 1 d . . . . .
C46 C 1.0217(2) 0.3836(2) 0.89776(13) 0.0227(5) Uani 1 1 d . . . . .
C47 C 1.0454(2) 0.4942(2) 0.89223(13) 0.0240(6) Uani 1 1 d . . . . .
C48 C 1.1213(2) 0.5312(2) 0.93157(14) 0.0277(6) Uani 1 1 d . . . . .
H48A H 1.197292 0.547959 0.902407 0.042 Uiso 1 1 calc R U . . .
H48B H 1.130293 0.473434 0.967366 0.042 Uiso 1 1 calc R U . . .
H48C H 1.085450 0.596229 0.950338 0.042 Uiso 1 1 calc R U . . .
C49 C 0.9922(2) 0.5734(2) 0.85390(13) 0.0248(6) Uani 1 1 d . . . . .
C50 C 1.0251(3) 0.6904(2) 0.84269(15) 0.0299(6) Uani 1 1 d . . . . .
H50A H 0.976904 0.734809 0.816389 0.045 Uiso 1 1 calc R U . . .
H50B H 1.106521 0.695709 0.819014 0.045 Uiso 1 1 calc R U . . .
H50C H 1.013250 0.716477 0.885414 0.045 Uiso 1 1 calc R U . . .
C51 C 0.9069(2) 0.5429(2) 0.82632(13) 0.0237(5) Uani 1 1 d . . . . .
C52 C 0.8774(2) 0.4350(2) 0.83383(14) 0.0256(6) Uani 1 1 d . . . . .
C53 C 0.7870(3) 0.4022(2) 0.80307(16) 0.0332(7) Uani 1 1 d . . . . .
H53A H 0.721199 0.374226 0.838020 0.050 Uiso 1 1 calc R U . . .
H53B H 0.819979 0.345723 0.775555 0.050 Uiso 1 1 calc R U . . .
H53C H 0.761062 0.465362 0.775650 0.050 Uiso 1 1 calc R U . . .
C54 C 0.9362(2) 0.3548(2) 0.86974(14) 0.0248(6) Uani 1 1 d . . . . .
C55 C 0.9003(3) 0.2397(2) 0.87779(15) 0.0284(6) Uani 1 1 d . . . . .
H55A H 0.818781 0.235268 0.901427 0.043 Uiso 1 1 calc R U . . .
H55B H 0.947649 0.191750 0.903050 0.043 Uiso 1 1 calc R U . . .
H55C H 0.911021 0.217301 0.834131 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8349(2) 0.6286(2) 0.79497(14) 0.0254(6) Uani 1 1 d . . . . .
C57 C 0.7238(2) 0.6555(2) 0.83357(14) 0.0246(6) Uani 1 1 d . . . . .
C58 C 0.6885(3) 0.6075(2) 0.90075(14) 0.0295(6) Uani 1 1 d . . . . .
H58 H 0.741565 0.561392 0.920327 0.035 Uiso 1 1 calc R U . . .
C59 C 0.5793(3) 0.6267(2) 0.93755(16) 0.0336(7) Uani 1 1 d . . . . .
H59 H 0.557385 0.594910 0.982563 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4991(2) 0.6937(2) 0.90879(15) 0.0300(6) Uani 1 1 d . . . . .
C61 C 0.3785(3) 0.7101(3) 0.95025(16) 0.0363(7) Uani 1 1 d . . . . .
C62 C 0.5297(2) 0.7456(2) 0.84561(15) 0.0283(6) Uani 1 1 d . . . . .
H62 H 0.475611 0.792537 0.827411 0.034 Uiso 1 1 calc R U . . .
C63 C 0.6435(2) 0.7284(2) 0.80747(15) 0.0272(6) Uani 1 1 d . . . . .
C64 C 0.8125(2) 0.7582(2) 0.69646(14) 0.0230(5) Uani 1 1 d . . . . .
C65 C 0.8586(2) 0.8071(2) 0.63128(14) 0.0253(6) Uani 1 1 d . . . . .
H65 H 0.814935 0.861546 0.609944 0.030 Uiso 1 1 calc R U . . .
C66 C 0.9674(2) 0.7748(2) 0.59904(14) 0.0259(6) Uani 1 1 d . . . . .
C67 C 1.0177(3) 0.8245(2) 0.52915(15) 0.0303(6) Uani 1 1 d . . . . .
F7 F 0.72839(16) -0.20059(15) 0.51844(9) 0.0401(4) Uani 1 1 d . . . . .
F8 F 0.73461(16) -0.04124(15) 0.46241(9) 0.0392(4) Uani 1 1 d . . . . .
F9 F 1.00890(16) -0.09541(14) 0.72509(10) 0.0448(5) Uani 1 1 d . . . . .
F10 F 0.36066(16) 0.55744(14) 0.81117(10) 0.0417(5) Uani 1 1 d . . . . .
F11 F 0.53915(16) 0.53647(15) 0.76167(10) 0.0440(5) Uani 1 1 d . . . . .
F12 F 0.47021(18) 0.43670(16) 0.85287(10) 0.0456(5) Uani 1 1 d . . . . .
F13 F 0.55974(16) 0.09332(17) 0.91627(9) 0.0456(5) Uani 1 1 d . . . . .
F14 F 0.89535(19) 0.57286(16) 0.53692(10) 0.0525(6) Uani 1 1 d . . . . .
F15 F 1.05570(16) 0.06844(17) 0.71790(11) 0.0497(5) Uani 1 1 d . . . . .
F16 F 0.79078(19) 0.55269(17) 0.63558(11) 0.0532(6) Uani 1 1 d . . . . .
F17 F 0.6060(2) -0.07490(16) 0.91260(10) 0.0550(6) Uani 1 1 d . . . . .
F18 F 0.15217(17) 0.44313(15) 0.65980(12) 0.0521(6) Uani 1 1 d . . . . .
F19 F 0.18192(17) 0.28432(19) 0.63477(11) 0.0570(6) Uani 1 1 d . . . . .
F20 F 0.93652(19) 0.44510(17) 0.60872(12) 0.0573(6) Uani 1 1 d . . . . .
F21 F 0.25865(18) -0.16595(19) 0.66625(12) 0.0589(6) Uani 1 1 d . . . . .
F22 F 0.09152(17) 0.3089(2) 0.73175(10) 0.0576(6) Uani 1 1 d . . . . .
F23 F 0.3658(2) -0.24643(19) 0.72491(14) 0.0720(8) Uani 1 1 d . . . . .
F24 F 0.2733(2) -0.0994(2) 0.74917(13) 0.0877(10) Uani 1 1 d . . . . .
F25 F 0.59597(15) 0.52094(13) 0.42399(8) 0.0330(4) Uani 1 1 d . . . . .
F26 F 0.59766(14) -0.14407(14) 0.46663(8) 0.0332(4) Uani 1 1 d . . . . .
F27 F 0.72354(15) 0.02902(14) 0.93150(8) 0.0357(4) Uani 1 1 d . . . . .
F28 F 0.50823(15) 0.37169(14) 0.44707(9) 0.0343(4) Uani 1 1 d . . . . .
F29 F 0.68148(16) 0.37757(15) 0.38651(8) 0.0377(4) Uani 1 1 d . . . . .
F30 F 1.01244(15) 0.01385(16) 0.63655(9) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.4845(2) 0.2478(2) 0.69781(13) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.5002(2) 0.3230(2) 0.73693(13) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.571148 0.320194 0.749669 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4161(2) 0.4018(2) 0.75788(14) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.3104(2) 0.4068(2) 0.74218(14) 0.0261(6) Uani 1 1 d . . . . .
H4 H 0.251954 0.459285 0.757473 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2918(2) 0.3331(2) 0.70341(13) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.3775(2) 0.2561(2) 0.68170(13) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.362884 0.207250 0.654851 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1808(2) 0.3416(2) 0.68259(14) 0.0274(6) Uani 1 1 d . . . . .
C8 C 0.4453(3) 0.4827(2) 0.79535(15) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.5568(2) 0.0674(2) 0.63775(13) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.4635(2) 0.0076(2) 0.67592(13) 0.0226(5) Uani 1 1 d . . . . .
H10 H 0.418909 0.032034 0.715372 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4341(2) -0.0863(2) 0.65801(14) 0.0260(6) Uani 1 1 d . . . . .
C12 C 0.4979(2) -0.1256(2) 0.60109(14) 0.0263(6) Uani 1 1 d . . . . .
H12 H 0.477373 -0.189477 0.588500 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5928(2) -0.0687(2) 0.56304(13) 0.0232(5) Uani 1 1 d . . . . .
C14 C 0.6211(2) 0.0261(2) 0.58117(14) 0.0239(6) Uani 1 1 d . . . . .
H14 H 0.685974 0.063718 0.554308 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6632(2) -0.1124(2) 0.50299(14) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.3333(3) -0.1476(2) 0.70002(16) 0.0343(7) Uani 1 1 d . . . . .
C17 C 0.6598(2) 0.2635(2) 0.60290(13) 0.0214(5) Uani 1 1 d . . . . .
C18 C 0.6219(2) 0.2924(2) 0.54444(13) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.570193 0.247066 0.534891 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6570(2) 0.3843(2) 0.50023(13) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.7340(2) 0.4526(2) 0.51213(14) 0.0279(6) Uani 1 1 d . . . . .
H20 H 0.757840 0.516259 0.482212 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7745(2) 0.4248(2) 0.56862(14) 0.0259(6) Uani 1 1 d . . . . .
C22 C 0.7384(2) 0.3318(2) 0.61276(14) 0.0236(5) Uani 1 1 d . . . . .
H22 H 0.768424 0.314347 0.650910 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8493(3) 0.4978(2) 0.58657(16) 0.0339(7) Uani 1 1 d . . . . .
C24 C 0.6111(2) 0.4134(2) 0.44040(14) 0.0268(6) Uani 1 1 d . . . . .
C25 C 0.6756(2) 0.1228(2) 0.71252(14) 0.0228(5) Uani 1 1 d . . . . .
C26 C 0.6325(2) 0.0988(2) 0.78093(14) 0.0252(6) Uani 1 1 d . . . . .
H26 H 0.553965 0.117947 0.799531 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6998(2) 0.0481(2) 0.82268(13) 0.0244(6) Uani 1 1 d . . . . .
C28 C 0.8145(2) 0.0176(2) 0.79718(14) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.860890 -0.017585 0.825500 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8599(2) 0.0395(2) 0.72940(14) 0.0247(6) Uani 1 1 d . . . . .
C30 C 0.7922(2) 0.0912(2) 0.68798(14) 0.0234(5) Uani 1 1 d . . . . .
H30 H 0.825404 0.105537 0.641807 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9836(2) 0.0078(2) 0.70193(15) 0.0275(6) Uani 1 1 d . . . . .
C32 C 0.6483(3) 0.0248(2) 0.89507(15) 0.0303(6) Uani 1 1 d . . . . .
B1 B 0.5948(3) 0.1737(2) 0.66230(15) 0.0229(6) 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 C36 2.051(3) . ?
Fe1 C37 2.040(3) . ?
Fe1 C38 2.042(3) . ?
Fe1 C39 2.043(3) . ?
Fe1 C40 2.044(3) . ?
Fe1 C41 2.032(3) . ?
Fe1 C42 2.027(3) . ?
Fe1 C43 2.035(3) . ?
Fe1 C44 2.053(3) . ?
Fe1 C45 2.084(3) . ?
S1 C63 1.701(3) . ?
S1 C64 1.704(3) . ?
F1 C61 1.324(4) . ?
F2 C61 1.341(4) . ?
F3 C61 1.329(4) . ?
F4 C67 1.337(3) . ?
F5 C67 1.323(3) . ?
F6 C67 1.333(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(4) . ?
C33 C66 1.408(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.424(4) . ?
C35 C56 1.412(4) . ?
C35 C64 1.421(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.414(4) . ?
C36 C40 1.417(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.422(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.416(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.419(4) . ?
C41 C45 1.429(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.417(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.424(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.419(4) . ?
C45 C46 1.501(4) . ?
C46 C47 1.416(4) . ?
C46 C54 1.401(4) . ?
C47 C48 1.517(4) . ?
C47 C49 1.393(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.514(4) . ?
C49 C51 1.400(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.398(4) . ?
C51 C56 1.496(4) . ?
C52 C53 1.507(4) . ?
C52 C54 1.409(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.508(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.420(4) . ?
C57 C58 1.422(4) . ?
C57 C63 1.422(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.411(4) . ?
C60 C61 1.506(4) . ?
C60 C62 1.362(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.416(4) . ?
C64 C65 1.407(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.371(4) . ?
C66 C67 1.501(4) . ?
F7 C15 1.343(3) . ?
F8 C15 1.332(3) . ?
F9 C31 1.345(3) . ?
F10 C8 1.336(3) . ?
F11 C8 1.340(3) . ?
F12 C8 1.352(4) . ?
F13 C32 1.339(4) . ?
F14 C23 1.330(4) . ?
F15 C31 1.330(3) . ?
F16 C23 1.346(4) . ?
F17 C32 1.346(3) . ?
F18 C7 1.334(3) . ?
F19 C7 1.323(3) . ?
F20 C23 1.333(4) . ?
F21 C16 1.329(4) . ?
F22 C7 1.331(3) . ?
F23 C16 1.331(4) . ?
F24 C16 1.307(4) . ?
F25 C24 1.343(3) . ?
F26 C15 1.346(3) . ?
F27 C32 1.332(3) . ?
F28 C24 1.345(3) . ?
F29 C24 1.350(3) . ?
F30 C31 1.327(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.398(4) . ?
C1 B1 1.639(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 C4 1.381(4) . ?
C3 C8 1.490(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.389(4) . ?
C5 C7 1.491(4) . ?
C6 H6 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C14 1.398(4) . ?
C9 B1 1.637(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.495(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 C14 1.393(4) . ?
C13 C15 1.491(4) . ?
C14 H14 0.9500 . ?
C17 C18 1.404(4) . ?
C17 C22 1.395(4) . ?
C17 B1 1.628(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 C20 1.400(4) . ?
C19 C24 1.483(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 C22 1.395(4) . ?
C21 C23 1.482(4) . ?
C22 H22 0.9500 . ?
C25 C26 1.399(4) . ?
C25 C30 1.409(4) . ?
C25 B1 1.632(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 C28 1.389(4) . ?
C27 C32 1.489(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 C30 1.389(4) . ?
C29 C31 1.493(4) . ?
C30 H30 0.9500 . ?

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
C36 Fe1 C44 129.93(12) . . ?
C36 Fe1 C45 112.36(11) . . ?
C37 Fe1 C36 40.44(13) . . ?
C37 Fe1 C38 40.76(12) . . ?
C37 Fe1 C39 68.36(13) . . ?
C37 Fe1 C40 68.09(13) . . ?
C37 Fe1 C44 165.03(12) . . ?
C37 Fe1 C45 126.75(12) . . ?
C38 Fe1 C36 68.07(12) . . ?
C38 Fe1 C39 40.57(12) . . ?
C38 Fe1 C40 67.84(12) . . ?
C38 Fe1 C44 154.13(12) . . ?
C38 Fe1 C45 160.67(12) . . ?
C39 Fe1 C36 67.97(12) . . ?
C39 Fe1 C40 40.11(12) . . ?
C39 Fe1 C44 122.15(12) . . ?
C39 Fe1 C45 158.70(12) . . ?
C40 Fe1 C36 40.49(12) . . ?
C40 Fe1 C44 112.10(12) . . ?
C40 Fe1 C45 125.99(11) . . ?
C41 Fe1 C36 122.26(13) . . ?
C41 Fe1 C37 106.05(13) . . ?
C41 Fe1 C38 121.61(12) . . ?
C41 Fe1 C39 158.26(12) . . ?
C41 Fe1 C40 159.21(12) . . ?
C41 Fe1 C43 68.67(12) . . ?
C41 Fe1 C44 68.18(12) . . ?
C41 Fe1 C45 40.59(11) . . ?
C42 Fe1 C36 154.17(13) . . ?
C42 Fe1 C37 116.89(13) . . ?
C42 Fe1 C38 102.48(13) . . ?
C42 Fe1 C39 121.24(12) . . ?
C42 Fe1 C40 159.79(12) . . ?
C42 Fe1 C41 40.94(12) . . ?
C42 Fe1 C43 40.84(12) . . ?
C42 Fe1 C44 68.49(12) . . ?
C42 Fe1 C45 68.42(11) . . ?
C43 Fe1 C36 164.97(13) . . ?
C43 Fe1 C37 151.71(13) . . ?
C43 Fe1 C38 116.73(12) . . ?
C43 Fe1 C39 105.76(12) . . ?
C43 Fe1 C40 126.13(13) . . ?
C43 Fe1 C44 40.79(11) . . ?
C43 Fe1 C45 68.22(11) . . ?
C44 Fe1 C45 40.12(11) . . ?
C63 S1 C64 103.97(14) . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C66 119.9(3) . . ?
C66 C33 H33 120.1 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.5(3) . . ?
C35 C34 H34 119.3 . . ?
C56 C35 C34 120.3(2) . . ?
C56 C35 C64 122.5(2) . . ?
C64 C35 C34 117.3(3) . . ?
Fe1 C36 H36 126.6 . . ?
C37 C36 Fe1 69.37(17) . . ?
C37 C36 H36 126.1 . . ?
C37 C36 C40 107.7(3) . . ?
C40 C36 Fe1 69.51(17) . . ?
C40 C36 H36 126.1 . . ?
Fe1 C37 H37 125.6 . . ?
C36 C37 Fe1 70.18(17) . . ?
C36 C37 H37 126.1 . . ?
C36 C37 C38 107.8(3) . . ?
C38 C37 Fe1 69.69(17) . . ?
C38 C37 H37 126.1 . . ?
Fe1 C38 H38 126.2 . . ?
C37 C38 Fe1 69.56(16) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 Fe1 69.74(17) . . ?
C39 C38 C37 107.9(3) . . ?
C39 C38 H38 126.1 . . ?
Fe1 C39 H39 125.9 . . ?
C38 C39 Fe1 69.69(16) . . ?
C38 C39 H39 126.0 . . ?
C40 C39 Fe1 70.00(16) . . ?
C40 C39 C38 108.0(3) . . ?
C40 C39 H39 126.0 . . ?
Fe1 C40 H40 126.0 . . ?
C36 C40 Fe1 70.01(17) . . ?
C36 C40 H40 125.7 . . ?
C39 C40 Fe1 69.88(16) . . ?
C39 C40 C36 108.5(3) . . ?
C39 C40 H40 125.7 . . ?
Fe1 C41 H41 124.9 . . ?
C42 C41 Fe1 69.33(16) . . ?
C42 C41 H41 125.7 . . ?
C42 C41 C45 108.5(3) . . ?
C45 C41 Fe1 71.67(15) . . ?
C45 C41 H41 125.7 . . ?
Fe1 C42 H42 125.9 . . ?
C41 C42 Fe1 69.74(17) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 Fe1 69.89(17) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 H42 126.0 . . ?
Fe1 C43 H43 125.9 . . ?
C42 C43 Fe1 69.27(17) . . ?
C42 C43 H43 126.1 . . ?
C42 C43 C44 107.8(3) . . ?
C44 C43 Fe1 70.29(16) . . ?
C44 C43 H43 126.1 . . ?
Fe1 C44 H44 125.8 . . ?
C43 C44 Fe1 68.93(17) . . ?
C43 C44 H44 125.7 . . ?
C45 C44 Fe1 71.14(16) . . ?
C45 C44 C43 108.7(3) . . ?
C45 C44 H44 125.7 . . ?
C41 C45 Fe1 67.73(15) . . ?
C41 C45 C46 124.4(2) . . ?
C44 C45 Fe1 68.74(15) . . ?
C44 C45 C41 107.0(2) . . ?
C44 C45 C46 127.7(2) . . ?
C46 C45 Fe1 136.78(19) . . ?
C47 C46 C45 117.0(2) . . ?
C54 C46 C45 123.3(2) . . ?
C54 C46 C47 119.6(2) . . ?
C46 C47 C48 121.5(2) . . ?
C49 C47 C46 120.5(2) . . ?
C49 C47 C48 117.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 C50 120.7(2) . . ?
C47 C49 C51 118.8(2) . . ?
C51 C49 C50 120.5(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C56 119.5(2) . . ?
C52 C51 C49 121.9(2) . . ?
C52 C51 C56 118.2(2) . . ?
C51 C52 C53 121.8(2) . . ?
C51 C52 C54 118.8(2) . . ?
C54 C52 C53 119.4(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 C52 120.2(2) . . ?
C46 C54 C55 122.6(2) . . ?
C52 C54 C55 117.2(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C56 C51 119.9(2) . . ?
C35 C56 C57 122.8(3) . . ?
C57 C56 C51 117.3(2) . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 C63 122.5(3) . . ?
C58 C57 C63 117.5(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 118.6(3) . . ?
C62 C60 C59 121.4(3) . . ?
C62 C60 C61 119.9(3) . . ?
F1 C61 F2 107.6(3) . . ?
F1 C61 F3 106.8(3) . . ?
F1 C61 C60 111.5(3) . . ?
F2 C61 C60 110.8(3) . . ?
F3 C61 F2 106.6(2) . . ?
F3 C61 C60 113.2(3) . . ?
C60 C62 H62 120.5 . . ?
C60 C62 C63 118.9(3) . . ?
C63 C62 H62 120.5 . . ?
C57 C63 S1 123.9(2) . . ?
C62 C63 S1 115.3(2) . . ?
C62 C63 C57 120.9(3) . . ?
C35 C64 S1 124.1(2) . . ?
C65 C64 S1 114.9(2) . . ?
C65 C64 C35 121.0(2) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.0(3) . . ?
C66 C65 H65 120.5 . . ?
C33 C66 C67 118.6(3) . . ?
C65 C66 C33 121.4(3) . . ?
C65 C66 C67 120.0(3) . . ?
F4 C67 C66 110.8(2) . . ?
F5 C67 F4 107.5(2) . . ?
F5 C67 F6 107.4(2) . . ?
F5 C67 C66 112.8(2) . . ?
F6 C67 F4 106.7(2) . . ?
F6 C67 C66 111.4(2) . . ?
C2 C1 B1 120.0(2) . . ?
C6 C1 C2 115.5(2) . . ?
C6 C1 B1 123.4(2) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C8 118.0(3) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 C8 121.3(3) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C7 119.0(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C7 120.5(2) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.6(2) . . ?
C5 C6 H6 118.7 . . ?
F18 C7 C5 112.5(2) . . ?
F19 C7 F18 105.4(2) . . ?
F19 C7 F22 105.9(3) . . ?
F19 C7 C5 113.8(2) . . ?
F22 C7 F18 105.5(2) . . ?
F22 C7 C5 113.0(2) . . ?
F10 C8 F11 106.6(2) . . ?
F10 C8 F12 106.0(2) . . ?
F10 C8 C3 113.6(3) . . ?
F11 C8 F12 105.0(2) . . ?
F11 C8 C3 112.2(2) . . ?
F12 C8 C3 112.8(2) . . ?
C10 C9 C14 116.5(2) . . ?
C10 C9 B1 121.1(2) . . ?
C14 C9 B1 122.2(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 C16 120.4(3) . . ?
C12 C11 C16 118.8(2) . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 C15 118.2(2) . . ?
C14 C13 C15 121.2(2) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 121.9(3) . . ?
C13 C14 H14 119.0 . . ?
F7 C15 F26 105.5(2) . . ?
F7 C15 C13 112.0(2) . . ?
F8 C15 F7 106.8(2) . . ?
F8 C15 F26 106.3(2) . . ?
F8 C15 C13 113.3(2) . . ?
F26 C15 C13 112.5(2) . . ?
F21 C16 F23 103.8(3) . . ?
F21 C16 C11 113.0(3) . . ?
F23 C16 C11 111.6(3) . . ?
F24 C16 F21 105.9(3) . . ?
F24 C16 F23 107.8(3) . . ?
F24 C16 C11 114.1(2) . . ?
C18 C17 B1 121.4(2) . . ?
C22 C17 C18 115.7(2) . . ?
C22 C17 B1 121.5(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 C24 120.5(2) . . ?
C20 C19 C24 119.0(2) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 C23 120.7(3) . . ?
C22 C21 C23 118.4(3) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 C17 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
F14 C23 F16 105.6(2) . . ?
F14 C23 F20 106.8(3) . . ?
F14 C23 C21 113.6(3) . . ?
F16 C23 C21 111.9(3) . . ?
F20 C23 F16 105.2(3) . . ?
F20 C23 C21 113.1(2) . . ?
F25 C24 F28 106.0(2) . . ?
F25 C24 F29 106.0(2) . . ?
F25 C24 C19 113.0(2) . . ?
F28 C24 F29 105.6(2) . . ?
F28 C24 C19 113.0(2) . . ?
F29 C24 C19 112.6(2) . . ?
C26 C25 C30 115.9(2) . . ?
C26 C25 B1 123.0(2) . . ?
C30 C25 B1 120.8(2) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.6(3) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 C32 119.8(3) . . ?
C28 C27 C32 119.9(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 C31 118.7(2) . . ?
C30 C29 C31 120.6(3) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.9(3) . . ?
C29 C30 H30 119.1 . . ?
F9 C31 C29 111.4(2) . . ?
F15 C31 F9 106.3(2) . . ?
F15 C31 C29 112.4(2) . . ?
F30 C31 F9 105.5(2) . . ?
F30 C31 F15 106.9(2) . . ?
F30 C31 C29 113.7(2) . . ?
F13 C32 F17 105.6(3) . . ?
F13 C32 C27 113.0(2) . . ?
F17 C32 C27 111.9(2) . . ?
F27 C32 F13 106.4(2) . . ?
F27 C32 F17 106.1(2) . . ?
F27 C32 C27 113.2(2) . . ?
C9 B1 C1 113.1(2) . . ?
C17 B1 C1 100.3(2) . . ?
C17 B1 C9 114.7(2) . . ?
C17 B1 C25 112.7(2) . . ?
C25 B1 C1 112.4(2) . . ?
C25 B1 C9 104.0(2) . . ?

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 C36 C37 C38 59.8(2) . . . . ?
Fe1 C36 C40 C39 -59.5(2) . . . . ?
Fe1 C37 C38 C39 59.4(2) . . . . ?
Fe1 C38 C39 C40 59.7(2) . . . . ?
Fe1 C39 C40 C36 59.5(2) . . . . ?
Fe1 C41 C42 C43 -59.7(2) . . . . ?
Fe1 C41 C45 C44 57.65(19) . . . . ?
Fe1 C41 C45 C46 -132.4(3) . . . . ?
Fe1 C42 C43 C44 -60.0(2) . . . . ?
Fe1 C43 C44 C45 -60.27(19) . . . . ?
Fe1 C44 C45 C41 -57.03(19) . . . . ?
Fe1 C44 C45 C46 133.4(3) . . . . ?
Fe1 C45 C46 C47 -140.0(2) . . . . ?
Fe1 C45 C46 C54 42.7(4) . . . . ?
S1 C64 C65 C66 -177.0(2) . . . . ?
C33 C34 C35 C56 -178.9(2) . . . . ?
C33 C34 C35 C64 1.1(4) . . . . ?
C33 C66 C67 F4 -55.6(3) . . . . ?
C33 C66 C67 F5 -176.1(2) . . . . ?
C33 C66 C67 F6 62.9(3) . . . . ?
C34 C33 C66 C65 -0.3(4) . . . . ?
C34 C33 C66 C67 -179.3(2) . . . . ?
C34 C35 C56 C51 -0.9(4) . . . . ?
C34 C35 C56 C57 -179.8(2) . . . . ?
C34 C35 C64 S1 176.2(2) . . . . ?
C34 C35 C64 C65 -1.4(4) . . . . ?
C35 C56 C57 C58 -176.5(2) . . . . ?
C35 C56 C57 C63 4.5(4) . . . . ?
C35 C64 C65 C66 0.8(4) . . . . ?
C36 C37 C38 Fe1 -60.1(2) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C37 C36 C40 Fe1 59.0(2) . . . . ?
C37 C36 C40 C39 -0.4(3) . . . . ?
C37 C38 C39 Fe1 -59.3(2) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 Fe1 -59.5(2) . . . . ?
C38 C39 C40 C36 0.0(3) . . . . ?
C40 C36 C37 Fe1 -59.1(2) . . . . ?
C40 C36 C37 C38 0.7(3) . . . . ?
C41 C42 C43 Fe1 59.6(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C41 C45 C46 C47 -46.7(4) . . . . ?
C41 C45 C46 C54 136.0(3) . . . . ?
C42 C41 C45 Fe1 -59.78(19) . . . . ?
C42 C41 C45 C44 -2.1(3) . . . . ?
C42 C41 C45 C46 167.8(2) . . . . ?
C42 C43 C44 Fe1 59.3(2) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 Fe1 58.91(19) . . . . ?
C43 C44 C45 C41 1.9(3) . . . . ?
C43 C44 C45 C46 -167.7(3) . . . . ?
C44 C45 C46 C47 121.2(3) . . . . ?
C44 C45 C46 C54 -56.1(4) . . . . ?
C45 C41 C42 Fe1 61.25(19) . . . . ?
C45 C41 C42 C43 1.6(3) . . . . ?
C45 C46 C47 C48 -8.3(4) . . . . ?
C45 C46 C47 C49 176.4(2) . . . . ?
C45 C46 C54 C52 179.9(3) . . . . ?
C45 C46 C54 C55 1.7(4) . . . . ?
C46 C47 C49 C50 -174.4(3) . . . . ?
C46 C47 C49 C51 6.1(4) . . . . ?
C47 C46 C54 C52 2.7(4) . . . . ?
C47 C46 C54 C55 -175.5(3) . . . . ?
C47 C49 C51 C52 -2.8(4) . . . . ?
C47 C49 C51 C56 169.6(3) . . . . ?
C48 C47 C49 C50 10.2(4) . . . . ?
C48 C47 C49 C51 -169.2(3) . . . . ?
C49 C51 C52 C53 -178.9(3) . . . . ?
C49 C51 C52 C54 -0.5(4) . . . . ?
C49 C51 C56 C35 82.6(3) . . . . ?
C49 C51 C56 C57 -98.5(3) . . . . ?
C50 C49 C51 C52 177.7(3) . . . . ?
C50 C49 C51 C56 -9.9(4) . . . . ?
C51 C52 C54 C46 0.6(4) . . . . ?
C51 C52 C54 C55 178.9(3) . . . . ?
C51 C56 C57 C58 4.6(4) . . . . ?
C51 C56 C57 C63 -174.4(2) . . . . ?
C52 C51 C56 C35 -104.7(3) . . . . ?
C52 C51 C56 C57 74.2(3) . . . . ?
C53 C52 C54 C46 179.0(3) . . . . ?
C53 C52 C54 C55 -2.7(4) . . . . ?
C54 C46 C47 C48 169.1(3) . . . . ?
C54 C46 C47 C49 -6.1(4) . . . . ?
C56 C35 C64 S1 -3.8(4) . . . . ?
C56 C35 C64 C65 178.6(2) . . . . ?
C56 C51 C52 C53 8.6(4) . . . . ?
C56 C51 C52 C54 -173.0(3) . . . . ?
C56 C57 C58 C59 -175.7(3) . . . . ?
C56 C57 C63 S1 -5.5(4) . . . . ?
C56 C57 C63 C62 174.1(2) . . . . ?
C57 C58 C59 C60 0.9(4) . . . . ?
C58 C57 C63 S1 175.5(2) . . . . ?
C58 C57 C63 C62 -4.9(4) . . . . ?
C58 C59 C60 C61 178.1(3) . . . . ?
C58 C59 C60 C62 -3.9(4) . . . . ?
C59 C60 C61 F1 75.7(4) . . . . ?
C59 C60 C61 F2 -44.1(4) . . . . ?
C59 C60 C61 F3 -163.8(3) . . . . ?
C59 C60 C62 C63 2.3(4) . . . . ?
C60 C62 C63 S1 -178.2(2) . . . . ?
C60 C62 C63 C57 2.1(4) . . . . ?
C61 C60 C62 C63 -179.7(3) . . . . ?
C62 C60 C61 F1 -102.4(3) . . . . ?
C62 C60 C61 F2 137.8(3) . . . . ?
C62 C60 C61 F3 18.2(4) . . . . ?
C63 S1 C64 C35 2.5(3) . . . . ?
C63 S1 C64 C65 -179.79(19) . . . . ?
C63 C57 C58 C59 3.3(4) . . . . ?
C64 S1 C63 C57 2.0(3) . . . . ?
C64 S1 C63 C62 -177.6(2) . . . . ?
C64 C35 C56 C51 179.1(2) . . . . ?
C64 C35 C56 C57 0.2(4) . . . . ?
C64 C65 C66 C33 0.0(4) . . . . ?
C64 C65 C66 C67 179.0(2) . . . . ?
C65 C66 C67 F4 125.3(3) . . . . ?
C65 C66 C67 F5 4.8(4) . . . . ?
C65 C66 C67 F6 -116.1(3) . . . . ?
C66 C33 C34 C35 -0.3(4) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C1 C2 C3 C8 -175.7(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C2 C1 B1 C9 162.7(2) . . . . ?
C2 C1 B1 C17 -74.6(3) . . . . ?
C2 C1 B1 C25 45.3(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C8 F10 177.6(2) . . . . ?
C2 C3 C8 F11 56.6(4) . . . . ?
C2 C3 C8 F12 -61.8(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 C7 -176.3(3) . . . . ?
C4 C3 C8 F10 -0.1(4) . . . . ?
C4 C3 C8 F11 -121.1(3) . . . . ?
C4 C3 C8 F12 120.5(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C7 F18 46.1(4) . . . . ?
C4 C5 C7 F19 165.9(3) . . . . ?
C4 C5 C7 F22 -73.2(3) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C1 B1 C9 -30.0(3) . . . . ?
C6 C1 B1 C17 92.6(3) . . . . ?
C6 C1 B1 C25 -147.4(2) . . . . ?
C6 C5 C7 F18 -130.7(3) . . . . ?
C6 C5 C7 F19 -10.9(4) . . . . ?
C6 C5 C7 F22 110.0(3) . . . . ?
C7 C5 C6 C1 177.5(2) . . . . ?
C8 C3 C4 C5 175.9(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C16 -179.7(3) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
C10 C9 B1 C1 -39.1(3) . . . . ?
C10 C9 B1 C17 -153.3(2) . . . . ?
C10 C9 B1 C25 83.2(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C10 C11 C16 F21 126.9(3) . . . . ?
C10 C11 C16 F23 -116.6(3) . . . . ?
C10 C11 C16 F24 5.9(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C11 C12 C13 C15 178.3(2) . . . . ?
C12 C11 C16 F21 -53.5(4) . . . . ?
C12 C11 C16 F23 63.0(4) . . . . ?
C12 C11 C16 F24 -174.5(3) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C12 C13 C15 F7 -73.4(3) . . . . ?
C12 C13 C15 F8 165.7(2) . . . . ?
C12 C13 C15 F26 45.1(3) . . . . ?
C14 C9 C10 C11 -1.6(4) . . . . ?
C14 C9 B1 C1 146.8(2) . . . . ?
C14 C9 B1 C17 32.5(4) . . . . ?
C14 C9 B1 C25 -91.0(3) . . . . ?
C14 C13 C15 F7 106.1(3) . . . . ?
C14 C13 C15 F8 -14.8(4) . . . . ?
C14 C13 C15 F26 -135.3(3) . . . . ?
C15 C13 C14 C9 -179.2(2) . . . . ?
C16 C11 C12 C13 -178.9(3) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C17 C18 C19 C24 -177.7(2) . . . . ?
C18 C17 C22 C21 2.0(4) . . . . ?
C18 C17 B1 C1 -80.0(3) . . . . ?
C18 C17 B1 C9 41.5(3) . . . . ?
C18 C17 B1 C25 160.3(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C24 F25 144.4(3) . . . . ?
C18 C19 C24 F28 24.1(4) . . . . ?
C18 C19 C24 F29 -95.5(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C23 -175.4(3) . . . . ?
C20 C19 C24 F25 -34.0(4) . . . . ?
C20 C19 C24 F28 -154.3(2) . . . . ?
C20 C19 C24 F29 86.0(3) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C20 C21 C23 F14 -16.4(4) . . . . ?
C20 C21 C23 F16 103.1(3) . . . . ?
C20 C21 C23 F20 -138.3(3) . . . . ?
C22 C17 C18 C19 -2.0(4) . . . . ?
C22 C17 B1 C1 86.0(3) . . . . ?
C22 C17 B1 C9 -152.5(2) . . . . ?
C22 C17 B1 C25 -33.8(3) . . . . ?
C22 C21 C23 F14 168.8(3) . . . . ?
C22 C21 C23 F16 -71.8(4) . . . . ?
C22 C21 C23 F20 46.9(4) . . . . ?
C23 C21 C22 C17 174.1(3) . . . . ?
C24 C19 C20 C21 179.1(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C25 C26 C27 C32 -179.9(2) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C26 C25 B1 C1 28.9(3) . . . . ?
C26 C25 B1 C9 -93.7(3) . . . . ?
C26 C25 B1 C17 141.4(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C26 C27 C32 F13 -27.0(4) . . . . ?
C26 C27 C32 F17 92.1(3) . . . . ?
C26 C27 C32 F27 -148.0(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C28 C29 C31 179.3(2) . . . . ?
C28 C27 C32 F13 154.0(2) . . . . ?
C28 C27 C32 F17 -86.9(3) . . . . ?
C28 C27 C32 F27 33.0(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C28 C29 C31 F9 49.2(3) . . . . ?
C28 C29 C31 F15 -70.1(3) . . . . ?
C28 C29 C31 F30 168.2(2) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C30 C25 B1 C1 -157.0(2) . . . . ?
C30 C25 B1 C9 80.4(3) . . . . ?
C30 C25 B1 C17 -44.5(3) . . . . ?
C30 C29 C31 F9 -131.6(3) . . . . ?
C30 C29 C31 F15 109.1(3) . . . . ?
C30 C29 C31 F30 -12.5(4) . . . . ?
C31 C29 C30 C25 -179.5(2) . . . . ?
C32 C27 C28 C29 179.4(2) . . . . ?
B1 C1 C2 C3 167.5(2) . . . . ?
B1 C1 C6 C5 -168.4(2) . . . . ?
B1 C9 C10 C11 -176.1(2) . . . . ?
B1 C9 C14 C13 175.5(2) . . . . ?
B1 C17 C18 C19 164.8(2) . . . . ?
B1 C17 C22 C21 -164.7(3) . . . . ?
B1 C25 C26 C27 175.1(2) . . . . ?
B1 C25 C30 C29 -174.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
