# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_Fe3
_database_code_depnum_ccdc_archive 'CCDC 2082431'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C85 H71 Cl2 F8 Fe N3)'
_chemical_formula_sum            'C170 H142 Cl4 F16 Fe2 N6'
_chemical_formula_weight         2826.39
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N F Fe'
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'

_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                   36.1891(3)
_cell_length_b                   13.76670(10)
_cell_length_c                   33.3782(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.7390(10)
_cell_angle_gamma                90
_cell_volume                     15838.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44450
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.1770
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            119114
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.640
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  61.00   0.50    1.47    --   47.20 -54.00  68.00  170
  2  ω     35.00 118.00   0.50    5.88    --  103.25 -54.00  68.00  166
  3  ω    128.00 154.00   0.50    5.88    --  103.25  15.00 120.00   52
  4  ω     91.00 116.00   0.50    5.88    --  103.25  15.00 120.00   50
  5  ω     35.00 113.00   0.50    5.88    --  103.25 -61.00 -30.00  156
  6  ω     95.00 120.00   0.50    5.88    --  103.25  30.00-150.00   50
  7  ω     89.00 164.00   0.50    5.88    --  103.25  54.00-148.00  150
  8  ω     87.00 113.00   0.50    5.88    --  103.25 -30.00-150.00   52
  9  ω     75.00 101.00   0.50    1.47    --   47.20  54.00-148.00   52
 10  ω     37.00  63.00   0.50    5.88    --  103.25 -30.00-150.00   52
 11  ω    -37.00  24.00   0.50    1.47    --  -47.20  54.00-148.00  122
 12  ω    -69.00 -27.00   0.50    5.88    --  -99.00  45.00  60.00   84
 13  ω    -87.00 -24.00   0.50    5.88    --  -99.00  15.00  60.00  126
 14  ω    -96.00 -70.00   0.50    5.88    --  -99.00  45.00  60.00   52
 15  ω   -120.00 -42.00   0.50    1.47    --  -47.20 -54.00  68.00  156
 16  ω   -119.00 -72.00   0.50    1.47    --  -47.20-125.00  60.00   94
 17  ω   -162.00-126.00   0.50    5.88    --  -99.00 -54.00  68.00   72
 18  ω   -159.00 -85.00   0.50    5.88    --  -99.00 -15.00 150.00  148
 19  ω   -166.00 -94.00   0.50    5.88    --  -99.00 -94.00 150.00  144
 20  ω    -94.00 -69.00   0.50    5.88    --  -99.00  54.00-148.00   50
 21  ω   -120.00 -71.00   0.50    1.47    --  -47.20-125.00-150.00   98
 22  ω   -120.00 -95.00   0.50    1.47    --  -47.20-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008770000
_diffrn_orient_matrix_UB_12      -0.0563115000
_diffrn_orient_matrix_UB_13      0.0401703000
_diffrn_orient_matrix_UB_21      -0.0387407000
_diffrn_orient_matrix_UB_22      0.0472020000
_diffrn_orient_matrix_UB_23      -0.0005376000
_diffrn_orient_matrix_UB_31      -0.0222496000
_diffrn_orient_matrix_UB_32      -0.0844084000
_diffrn_orient_matrix_UB_33      -0.0271070000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25022
_reflns_number_total             31330
_reflns_odcompleteness_completeness 99.70
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         31330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.051
_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)+(0.0625P)²+8.8331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C107(H107), C57(H57), C70(H70), C142(H142), C155(H155), C22(H22), C48(H48),
 C83(H83), C120(H120), C35(H35), C168(H168), C133(H133)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C91(H91A,H91B), C5(H5A,H5B), C13(H13A,H13B), C88(H88A,H88B),
 C90(H90A,H90B), C3(H3A,H3B), C12(H12A,H12B), C10(H10A,H10B), C89(H89A,H89B),
 C98(H98A,H98B), C4(H4A,H4B), C95(H95A,H95B), C11(H11A,H11B), C97(H97A,H97B),
 C96(H96A,H96B)
2.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C8(H8), C53(H53), C150(H150), C65(H65), C140(H140), C93(H93),
 C138(H138), C18(H18), C76(H76), C63(H63), C78(H78), C66(H66), C144(H144),
 C151(H151), C113(H113), C20(H20), C79(H79), C75(H75), C82(H82), C148(H148),
 C59(H59), C72(H72), C69(H69), C62(H62), C103(H103), C105(H105), C68(H68),
 C163(H163), C167(H167), C153(H153), C154(H154), C115(H115), C161(H161),
 C147(H147), C157(H157), C145(H145), C112(H112), C41(H41), C60(H60), C119(H119),
  C34(H34), C109(H109), C73(H73), C24(H24), C81(H81), C132(H132), C160(H160),
 C158(H158), C164(H164), C28(H28), C128(H128), C116(H116), C30(H30), C40(H40),
 C33(H33), C131(H131), C166(H166), C110(H110), C129(H129), C122(H122), C37(H37),
  C43(H43), C118(H118), C31(H31), C126(H126), C44(H44), C38(H38), C123(H123),
 C25(H25), C47(H47), C27(H27), C125(H125), C46(H46)
2.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C134(H13C,H13D,H13E), C170(H17A,
 H17B,H17C), C85(H85A,H85B,H85C), C169(H16A,H16B,H16C), C135(H13F,H13G,H13H),
 C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.59554(2) 0.64985(2) 0.76157(2) 0.02599(8) Uani 1 1 d . . . . .
Fe2 Fe 0.06274(2) 0.37244(2) 0.33884(2) 0.02832(8) Uani 1 1 d . . . . .
Cl2 Cl 0.56423(2) 0.50362(4) 0.76940(2) 0.03841(12) Uani 1 1 d . . . . .
Cl4 Cl 0.04174(2) 0.23408(4) 0.29626(2) 0.03938(12) Uani 1 1 d . . . . .
Cl3 Cl 0.07716(2) 0.34816(5) 0.40823(2) 0.04428(14) Uani 1 1 d . . . . .
Cl1 Cl 0.63790(2) 0.64902(5) 0.72460(2) 0.04998(16) Uani 1 1 d . . . . .
F5 F 0.60145(5) 0.25276(13) 0.59970(6) 0.0666(5) Uani 1 1 d . . . . .
F6 F 0.59063(5) 0.37927(12) 0.50361(6) 0.0654(5) Uani 1 1 d . . . . .
F14 F -0.02882(5) -0.03321(13) 0.45232(6) 0.0678(5) Uani 1 1 d . . . . .
F13 F -0.16909(5) 0.26587(14) 0.19456(5) 0.0696(5) Uani 1 1 d . . . . .
F8 F 0.43456(6) 0.95097(13) 0.43176(5) 0.0664(5) Uani 1 1 d . . . . .
F7 F 0.36523(5) 0.50366(14) 0.63491(7) 0.0696(5) Uani 1 1 d . . . . .
N2 N 0.56461(5) 0.71852(12) 0.79761(5) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.54462(5) 0.71499(12) 0.71643(5) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.00578(5) 0.43887(13) 0.32068(5) 0.0290(4) Uani 1 1 d . . . . .
F16 F -0.19754(5) 0.67866(16) 0.43330(7) 0.0798(6) Uani 1 1 d . . . . .
N3 N 0.63504(5) 0.65473(13) 0.82557(5) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.05805(5) 0.44799(13) 0.28262(5) 0.0304(4) Uani 1 1 d . . . . .
N6 N 0.12145(5) 0.38582(13) 0.33468(5) 0.0308(4) Uani 1 1 d . . . . .
F10 F 0.31767(6) 0.62376(16) 0.56061(7) 0.0849(6) Uani 1 1 d . . . . .
F15 F -0.06625(7) 0.09709(15) 0.52348(8) 0.0900(7) Uani 1 1 d . . . . .
F12 F 0.13670(8) -0.16851(14) 0.42421(7) 0.0897(7) Uani 1 1 d . . . . .
C7 C 0.50031(6) 0.74483(15) 0.80062(6) 0.0273(4) Uani 1 1 d . . . . .
F11 F 0.18869(6) 0.1721(2) 0.19539(6) 0.1038(9) Uani 1 1 d . . . . .
C15 C 0.57878(6) 0.70979(15) 0.83960(6) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.52691(6) 0.73678(15) 0.77797(6) 0.0258(4) Uani 1 1 d . . . . .
F3 F 0.81125(7) 0.13334(15) 0.83176(8) 0.0917(7) Uani 1 1 d . . . . .
C56 C 0.53628(6) 0.64839(15) 0.64652(6) 0.0281(4) Uani 1 1 d . . . . .
C17 C 0.54306(6) 0.72923(15) 0.67332(6) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.51793(6) 0.74654(15) 0.73132(6) 0.0260(4) Uani 1 1 d . . . . .
C100 C 0.08792(6) 0.44123(16) 0.26701(7) 0.0308(4) Uani 1 1 d . . . . .
C92 C 0.01319(6) 0.47581(16) 0.21440(7) 0.0321(4) Uani 1 1 d . . . . .
C107 C 0.14537(6) 0.18760(16) 0.34383(7) 0.0333(5) Uani 1 1 d . . . . .
H107 H 0.118352 0.209730 0.334471 0.040 Uiso 1 1 calc R . . . .
C54 C 0.55107(6) 0.74707(16) 0.59310(6) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.45712(6) 0.75592(16) 0.78083(7) 0.0322(4) Uani 1 1 d . . . . .
H6A H 0.451245 0.823502 0.773341 0.039 Uiso 1 1 calc R . . . .
H6B H 0.444122 0.738298 0.801270 0.039 Uiso 1 1 calc R . . . .
C14 C 0.62084(6) 0.68381(15) 0.85465(6) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.55453(6) 0.71989(16) 0.86482(6) 0.0309(4) Uani 1 1 d . . . . .
C87 C -0.00645(6) 0.47281(16) 0.28282(6) 0.0299(4) Uani 1 1 d . . . . .
C64 C 0.54450(6) 0.46707(15) 0.64370(7) 0.0309(4) Uani 1 1 d . . . . .
C57 C 0.52564(6) 0.54998(15) 0.66075(6) 0.0304(4) Uani 1 1 d . . . . .
H57 H 0.537165 0.548467 0.691387 0.037 Uiso 1 1 calc R . . . .
C141 C -0.03331(6) 0.37194(16) 0.36238(6) 0.0295(4) Uani 1 1 d . . . . .
C55 C 0.54035(6) 0.65937(16) 0.60671(7) 0.0318(4) Uani 1 1 d . . . . .
H55 H 0.535742 0.606274 0.588632 0.038 Uiso 1 1 calc R . . . .
C99 C 0.12504(6) 0.41581(16) 0.29927(7) 0.0324(4) Uani 1 1 d . . . . .
C71 C 0.52403(7) 0.80918(17) 0.51865(7) 0.0358(5) Uani 1 1 d . . . . .
C8 C 0.51539(6) 0.73520(16) 0.84409(6) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.498415 0.739205 0.860078 0.036 Uiso 1 1 calc R . . . .
C94 C 0.08232(7) 0.45414(17) 0.22394(7) 0.0358(5) Uani 1 1 d . . . . .
C162 C -0.06088(7) 0.37246(18) 0.47690(7) 0.0378(5) Uani 1 1 d . . . . .
C139 C -0.04368(6) 0.46609(17) 0.41960(7) 0.0329(5) Uani 1 1 d . . . . .
C91 C -0.02715(6) 0.48263(18) 0.18416(7) 0.0362(5) Uani 1 1 d . . . . .
H91A H -0.026685 0.462661 0.156442 0.043 Uiso 1 1 calc R . . . .
H91B H -0.035669 0.549742 0.182294 0.043 Uiso 1 1 calc R . . . .
C149 C -0.03611(6) 0.18933(16) 0.36789(7) 0.0325(4) Uani 1 1 d . . . . .
C16 C 0.67521(6) 0.62602(16) 0.83578(6) 0.0304(4) Uani 1 1 d . . . . .
C86 C 0.02168(6) 0.46581(16) 0.25813(6) 0.0300(4) Uani 1 1 d . . . . .
C53 C 0.55664(7) 0.82621(16) 0.61975(7) 0.0338(5) Uani 1 1 d . . . . .
H53 H 0.563061 0.885731 0.610484 0.041 Uiso 1 1 calc R . . . .
F2 F 0.68157(8) 0.10038(16) 0.77456(9) 0.1065(8) Uani 1 1 d . . . . .
C106 C 0.16782(6) 0.26504(17) 0.37413(7) 0.0326(5) Uani 1 1 d . . . . .
C136 C -0.01469(6) 0.45196(16) 0.35117(6) 0.0290(4) Uani 1 1 d . . . . .
C156 C -0.09500(7) 0.53156(17) 0.45031(7) 0.0367(5) Uani 1 1 d . . . . .
C101 C 0.15564(6) 0.36193(17) 0.36873(7) 0.0331(5) Uani 1 1 d . . . . .
C150 C -0.06929(7) 0.14677(17) 0.37260(7) 0.0364(5) Uani 1 1 d . . . . .
H150 H -0.093507 0.168908 0.356381 0.044 Uiso 1 1 calc R . . . .
C77 C 0.56639(7) 0.65763(17) 0.53459(7) 0.0352(5) Uani 1 1 d . . . . .
C65 C 0.52477(7) 0.40917(17) 0.60997(7) 0.0350(5) Uani 1 1 d . . . . .
H65 H 0.498361 0.418963 0.597184 0.042 Uiso 1 1 calc R . . . .
C140 C -0.04789(6) 0.38142(16) 0.39627(7) 0.0318(4) Uani 1 1 d . . . . .
H140 H -0.060883 0.329172 0.403466 0.038 Uiso 1 1 calc R . . . .
C5 C 0.44131(6) 0.69298(18) 0.74152(7) 0.0361(5) Uani 1 1 d . . . . .
H5A H 0.455756 0.632542 0.745457 0.043 Uiso 1 1 calc R . . . .
H5B H 0.414414 0.677263 0.738196 0.043 Uiso 1 1 calc R . . . .
C13 C 0.64375(6) 0.69735(18) 0.90005(7) 0.0357(5) Uani 1 1 d . . . . .
H13A H 0.671198 0.698043 0.902689 0.043 Uiso 1 1 calc R . . . .
H13B H 0.639004 0.642819 0.916215 0.043 Uiso 1 1 calc R . . . .
C58 C 0.48213(6) 0.53858(16) 0.65241(7) 0.0322(5) Uani 1 1 d . . . . .
C93 C 0.04470(7) 0.47094(17) 0.19872(7) 0.0346(5) Uani 1 1 d . . . . .
H93 H 0.040258 0.479371 0.169988 0.041 Uiso 1 1 calc R . . . .
C137 C -0.01158(6) 0.54043(16) 0.37283(7) 0.0329(5) Uani 1 1 d . . . . .
C52 C 0.55295(7) 0.81987(16) 0.66011(6) 0.0318(4) Uani 1 1 d . . . . .
C143 C -0.07346(7) 0.27454(17) 0.30012(7) 0.0351(5) Uani 1 1 d . . . . .
C51 C 0.70293(6) 0.69358(17) 0.83181(7) 0.0339(5) Uani 1 1 d . . . . .
C138 C -0.02598(7) 0.54465(17) 0.40704(7) 0.0356(5) Uani 1 1 d . . . . .
H138 H -0.023620 0.602462 0.422030 0.043 Uiso 1 1 calc R . . . .
C70 C 0.55731(7) 0.75648(17) 0.54995(7) 0.0345(5) Uani 1 1 d . . . . .
H70 H 0.580455 0.796823 0.553869 0.041 Uiso 1 1 calc R . . . .
C19 C 0.75165(6) 0.56482(18) 0.85127(7) 0.0370(5) Uani 1 1 d . . . . .
C18 C 0.74101(7) 0.66046(18) 0.84032(8) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.760041 0.704232 0.838580 0.046 Uiso 1 1 calc R . . . .
C114 C 0.15791(7) 0.18181(18) 0.30442(7) 0.0376(5) Uani 1 1 d . . . . .
C142 C -0.03757(6) 0.27561(16) 0.33877(7) 0.0324(5) Uani 1 1 d . . . . .
H142 H -0.015026 0.269766 0.328492 0.039 Uiso 1 1 calc R . . . .
C108 C 0.14502(6) 0.09011(17) 0.36554(7) 0.0345(5) Uani 1 1 d . . . . .
C76 C 0.48562(7) 0.79147(19) 0.51602(7) 0.0409(5) Uani 1 1 d . . . . .
H76 H 0.480164 0.747266 0.534520 0.049 Uiso 1 1 calc R . . . .
C63 C 0.46900(7) 0.48819(17) 0.68178(8) 0.0386(5) Uani 1 1 d . . . . .
H63 H 0.486900 0.462580 0.705668 0.046 Uiso 1 1 calc R . . . .
C88 C -0.04388(6) 0.52488(17) 0.26414(7) 0.0354(5) Uani 1 1 d . . . . .
H88A H -0.038460 0.587375 0.253734 0.043 Uiso 1 1 calc R . . . .
H88B H -0.055662 0.537030 0.286160 0.043 Uiso 1 1 calc R . . . .
C90 C -0.05617(7) 0.41944(18) 0.19739(7) 0.0391(5) Uani 1 1 d . . . . .
H90A H -0.077021 0.400979 0.172533 0.047 Uiso 1 1 calc R . . . .
H90B H -0.043280 0.360481 0.210362 0.047 Uiso 1 1 calc R . . . .
C155 C -0.05793(7) 0.47276(17) 0.45824(7) 0.0352(5) Uani 1 1 d . . . . .
H155 H -0.037875 0.508223 0.479665 0.042 Uiso 1 1 calc R . . . .
C3 C 0.48169(6) 0.79758(17) 0.70673(7) 0.0329(5) Uani 1 1 d . . . . .
H3A H 0.483554 0.811933 0.678956 0.040 Uiso 1 1 calc R . . . .
H3B H 0.480263 0.859059 0.720372 0.040 Uiso 1 1 calc R . . . .
C21 C 0.68466(6) 0.52867(17) 0.84572(7) 0.0328(5) Uani 1 1 d . . . . .
C78 C 0.54039(8) 0.60631(19) 0.50223(7) 0.0417(5) Uani 1 1 d . . . . .
H78 H 0.517023 0.635167 0.487257 0.050 Uiso 1 1 calc R . . . .
C22 C 0.65324(6) 0.45421(17) 0.84498(8) 0.0359(5) Uani 1 1 d . . . . .
H22 H 0.629396 0.478902 0.824766 0.043 Uiso 1 1 calc R . . . .
C66 C 0.54392(7) 0.33637(18) 0.59490(8) 0.0405(5) Uani 1 1 d . . . . .
H66 H 0.530608 0.297670 0.572266 0.049 Uiso 1 1 calc R . . . .
C144 C -0.07163(8) 0.22751(18) 0.26373(7) 0.0411(5) Uani 1 1 d . . . . .
H144 H -0.048682 0.197628 0.263394 0.049 Uiso 1 1 calc R . . . .
C48 C 0.69272(7) 0.79784(18) 0.81880(8) 0.0417(5) Uani 1 1 d . . . . .
H48 H 0.664363 0.802526 0.808616 0.050 Uiso 1 1 calc R . . . .
C151 C -0.06705(7) 0.07174(18) 0.40108(8) 0.0416(5) Uani 1 1 d . . . . .
H151 H -0.089403 0.043653 0.404157 0.050 Uiso 1 1 calc R . . . .
C152 C -0.03113(8) 0.04032(19) 0.42444(8) 0.0457(6) Uani 1 1 d . . . . .
C80 C 0.58251(8) 0.47142(19) 0.51381(9) 0.0466(6) Uani 1 1 d . . . . .
C113 C 0.12295(7) 0.08268(19) 0.39301(8) 0.0423(5) Uani 1 1 d . . . . .
H113 H 0.109802 0.137050 0.398091 0.051 Uiso 1 1 calc R . . . .
C20 C 0.72331(6) 0.50017(18) 0.85411(7) 0.0368(5) Uani 1 1 d . . . . .
H20 H 0.730163 0.436163 0.861804 0.044 Uiso 1 1 calc R . . . .
F9 F 0.36059(7) 0.1006(2) 0.38831(11) 0.1305(12) Uani 1 1 d . . . . .
C79 C 0.54857(8) 0.51283(19) 0.49180(8) 0.0462(6) Uani 1 1 d . . . . .
H79 H 0.530983 0.479302 0.470011 0.055 Uiso 1 1 calc R . . . .
C12 C 0.63317(7) 0.79168(19) 0.91819(7) 0.0410(5) Uani 1 1 d . . . . .
H12A H 0.655559 0.813551 0.940714 0.049 Uiso 1 1 calc R . . . .
H12B H 0.627407 0.840982 0.896398 0.049 Uiso 1 1 calc R . . . .
C10 C 0.56833(7) 0.7092(2) 0.91194(7) 0.0407(5) Uani 1 1 d . . . . .
H10A H 0.579070 0.644515 0.918772 0.049 Uiso 1 1 calc R . . . .
H10B H 0.546100 0.714404 0.922282 0.049 Uiso 1 1 calc R . . . .
C89 C -0.07332(7) 0.47028(19) 0.22798(7) 0.0399(5) Uani 1 1 d . . . . .
H89A H -0.086459 0.422278 0.240017 0.048 Uiso 1 1 calc R . . . .
H89B H -0.092713 0.516224 0.212379 0.048 Uiso 1 1 calc R . . . .
C67 C 0.58259(8) 0.32348(19) 0.61416(8) 0.0441(6) Uani 1 1 d . . . . .
C75 C 0.45510(8) 0.83759(19) 0.48667(8) 0.0437(6) Uani 1 1 d . . . . .
H75 H 0.429463 0.824422 0.484992 0.052 Uiso 1 1 calc R . . . .
C98 C 0.16320(7) 0.42974(19) 0.29074(8) 0.0398(5) Uani 1 1 d . . . . .
H98A H 0.167433 0.376042 0.273830 0.048 Uiso 1 1 calc R . . . .
H98B H 0.184007 0.429262 0.317176 0.048 Uiso 1 1 calc R . . . .
C82 C 0.60084(7) 0.6119(2) 0.55612(8) 0.0458(6) Uani 1 1 d . . . . .
H82 H 0.618853 0.644950 0.577701 0.055 Uiso 1 1 calc R . . . .
C148 C -0.10807(7) 0.31822(19) 0.29980(8) 0.0409(5) Uani 1 1 d . . . . .
H148 H -0.109576 0.350535 0.323721 0.049 Uiso 1 1 calc R . . . .
C59 C 0.45488(7) 0.57560(19) 0.61696(7) 0.0409(5) Uani 1 1 d . . . . .
H59 H 0.463275 0.608951 0.597114 0.049 Uiso 1 1 calc R . . . .
C23 C 0.64470(7) 0.44629(19) 0.88667(9) 0.0441(6) Uani 1 1 d . . . . .
C72 C 0.53136(8) 0.87614(18) 0.49089(7) 0.0421(6) Uani 1 1 d . . . . .
H72 H 0.556870 0.889215 0.492035 0.051 Uiso 1 1 calc R . . . .
C127 C 0.27941(7) 0.3740(2) 0.49267(8) 0.0448(6) Uani 1 1 d . . . . .
C69 C 0.58378(7) 0.4495(2) 0.66240(8) 0.0450(6) Uani 1 1 d . . . . .
H69 H 0.597451 0.487185 0.685234 0.054 Uiso 1 1 calc R . . . .
C4 C 0.44382(6) 0.74175(17) 0.70162(7) 0.0358(5) Uani 1 1 d . . . . .
H4A H 0.422228 0.786466 0.691798 0.043 Uiso 1 1 calc R . . . .
H4B H 0.441042 0.692513 0.680111 0.043 Uiso 1 1 calc R . . . .
C62 C 0.42970(8) 0.47583(19) 0.67585(9) 0.0483(6) Uani 1 1 d . . . . .
H62 H 0.421026 0.442342 0.695464 0.058 Uiso 1 1 calc R . . . .
C104 C 0.22284(7) 0.31453(19) 0.43291(8) 0.0399(5) Uani 1 1 d . . . . .
F1 F 0.61745(10) 0.4283(3) 0.99722(8) 0.1490(14) Uani 1 1 d . . . . .
C29 C 0.66129(7) 0.35682(18) 0.82760(8) 0.0394(5) Uani 1 1 d . . . . .
C103 C 0.20883(7) 0.40833(19) 0.42796(8) 0.0413(5) Uani 1 1 d . . . . .
H103 H 0.222616 0.456139 0.446117 0.050 Uiso 1 1 calc R . . . .
C105 C 0.20116(6) 0.24273(18) 0.40672(7) 0.0378(5) Uani 1 1 d . . . . .
H105 H 0.209158 0.178355 0.411121 0.045 Uiso 1 1 calc R . . . .
C83 C 0.56159(8) 0.90881(17) 0.68860(7) 0.0419(6) Uani 1 1 d . . . . .
H83 H 0.553488 0.893725 0.713368 0.050 Uiso 1 1 calc R . . . .
C68 C 0.60304(8) 0.3776(2) 0.64797(9) 0.0524(7) Uani 1 1 d . . . . .
H68 H 0.629307 0.366200 0.660938 0.063 Uiso 1 1 calc R . . . .
C102 C 0.17463(7) 0.43451(18) 0.39664(8) 0.0394(5) Uani 1 1 d . . . . .
C163 C -0.02800(8) 0.31355(19) 0.49000(8) 0.0437(6) Uani 1 1 d . . . . .
H163 H -0.004487 0.337038 0.488144 0.052 Uiso 1 1 calc R . . . .
C167 C -0.09528(8) 0.3354(2) 0.48076(8) 0.0455(6) Uani 1 1 d . . . . .
H167 H -0.117587 0.373383 0.472666 0.055 Uiso 1 1 calc R . . . .
C153 C 0.00254(8) 0.0797(2) 0.42056(9) 0.0500(6) Uani 1 1 d . . . . .
H153 H 0.026636 0.056554 0.436607 0.060 Uiso 1 1 calc R . . . .
C95 C 0.11487(7) 0.4459(2) 0.20464(8) 0.0468(6) Uani 1 1 d . . . . .
H95A H 0.104069 0.452531 0.174382 0.056 Uiso 1 1 calc R . . . .
H95B H 0.126013 0.381344 0.210310 0.056 Uiso 1 1 calc R . . . .
C154 C -0.00034(7) 0.15462(18) 0.39225(8) 0.0425(5) Uani 1 1 d . . . . .
H154 H 0.022177 0.182364 0.389455 0.051 Uiso 1 1 calc R . . . .
C11 C 0.59880(7) 0.7833(2) 0.93519(8) 0.0484(6) Uani 1 1 d . . . . .
H11A H 0.586520 0.846430 0.933457 0.058 Uiso 1 1 calc R . . . .
H11B H 0.608262 0.765286 0.964659 0.058 Uiso 1 1 calc R . . . .
C36 C 0.79874(7) 0.4251(2) 0.85272(9) 0.0456(6) Uani 1 1 d . . . . .
C115 C 0.12991(7) 0.18047(19) 0.26514(8) 0.0413(5) Uani 1 1 d . . . . .
H115 H 0.103822 0.182955 0.263565 0.050 Uiso 1 1 calc R . . . .
C161 C -0.10250(8) 0.57934(19) 0.48357(8) 0.0447(6) Uani 1 1 d . . . . .
H161 H -0.083903 0.578667 0.509896 0.054 Uiso 1 1 calc R . . . .
C147 C -0.14057(8) 0.3147(2) 0.26443(8) 0.0481(6) Uani 1 1 d . . . . .
H147 H -0.163866 0.342878 0.264617 0.058 Uiso 1 1 calc R . . . .
C157 C -0.12286(8) 0.5345(2) 0.41120(8) 0.0492(6) Uani 1 1 d . . . . .
H157 H -0.118236 0.502940 0.388548 0.059 Uiso 1 1 calc R . . . .
C145 C -0.10381(9) 0.2249(2) 0.22793(8) 0.0514(7) Uani 1 1 d . . . . .
H145 H -0.102595 0.194153 0.203558 0.062 Uiso 1 1 calc R . . . .
C120 C 0.26135(7) 0.2873(2) 0.46556(8) 0.0463(6) Uani 1 1 d . . . . .
H120 H 0.255524 0.238663 0.484232 0.056 Uiso 1 1 calc R . . . .
F4 F 0.89879(9) 0.6509(2) 1.01315(9) 0.1312(12) Uani 1 1 d . . . . .
C74 C 0.46415(9) 0.90366(19) 0.46007(8) 0.0480(6) Uani 1 1 d . . . . .
C112 C 0.12016(9) -0.0039(2) 0.41292(9) 0.0518(7) Uani 1 1 d . . . . .
H112 H 0.105292 -0.008236 0.431182 0.062 Uiso 1 1 calc R . . . .
C61 C 0.40396(7) 0.5141(2) 0.64040(10) 0.0496(7) Uani 1 1 d . . . . .
C50 C 0.70803(9) 0.8308(2) 0.78316(9) 0.0522(7) Uani 1 1 d . . . . .
H50A H 0.735844 0.833981 0.793175 0.078 Uiso 1 1 calc GR . . . .
H50B H 0.697755 0.893828 0.773556 0.078 Uiso 1 1 calc GR . . . .
H50C H 0.700130 0.785291 0.760343 0.078 Uiso 1 1 calc GR . . . .
C41 C 0.77709(8) 0.3804(2) 0.81570(9) 0.0526(7) Uani 1 1 d . . . . .
H41 H 0.759487 0.417258 0.795224 0.063 Uiso 1 1 calc R . . . .
C35 C 0.79387(7) 0.5345(2) 0.85846(8) 0.0432(6) Uani 1 1 d . . . . .
H35 H 0.802041 0.566578 0.836336 0.052 Uiso 1 1 calc R . . . .
C60 C 0.41518(8) 0.5641(2) 0.61034(9) 0.0485(6) Uani 1 1 d . . . . .
H60 H 0.396999 0.589149 0.586529 0.058 Uiso 1 1 calc R . . . .
C168 C 0.00915(8) 0.62843(18) 0.36188(8) 0.0422(6) Uani 1 1 d . . . . .
H168 H 0.012368 0.616664 0.334179 0.051 Uiso 1 1 calc R . . . .
C119 C 0.19676(8) 0.1789(2) 0.30588(9) 0.0497(6) Uani 1 1 d . . . . .
H119 H 0.215944 0.179685 0.331811 0.060 Uiso 1 1 calc R . . . .
C146 C -0.13736(8) 0.2688(2) 0.22952(8) 0.0509(7) Uani 1 1 d . . . . .
C34 C 0.65794(8) 0.3511(2) 0.78517(9) 0.0522(6) Uani 1 1 d . . . . .
H34 H 0.650842 0.406073 0.768419 0.063 Uiso 1 1 calc R . . . .
C109 C 0.16437(8) 0.00841(19) 0.35864(8) 0.0465(6) Uani 1 1 d . . . . .
H109 H 0.179359 0.011897 0.340468 0.056 Uiso 1 1 calc R . . . .
C73 C 0.50130(9) 0.92402(19) 0.46144(8) 0.0482(6) Uani 1 1 d . . . . .
H73 H 0.506484 0.969011 0.443065 0.058 Uiso 1 1 calc R . . . .
C133 C 0.16012(8) 0.5384(2) 0.39513(9) 0.0524(7) Uani 1 1 d . . . . .
H133 H 0.135903 0.543368 0.371881 0.063 Uiso 1 1 calc R . . . .
C97 C 0.16438(8) 0.5251(2) 0.26777(9) 0.0478(6) Uani 1 1 d . . . . .
H97A H 0.150462 0.574116 0.278336 0.057 Uiso 1 1 calc R . . . .
H97B H 0.191168 0.546133 0.274530 0.057 Uiso 1 1 calc R . . . .
C24 C 0.60631(9) 0.4376(2) 0.88646(10) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.586638 0.436253 0.860899 0.069 Uiso 1 1 calc R . . . .
C81 C 0.60919(8) 0.5180(2) 0.54631(10) 0.0534(7) Uani 1 1 d . . . . .
H81 H 0.632190 0.487643 0.561336 0.064 Uiso 1 1 calc R . . . .
C159 C -0.16363(8) 0.6292(2) 0.43934(10) 0.0557(7) Uani 1 1 d . . . . .
C121 C 0.28847(7) 0.2392(2) 0.44421(9) 0.0516(7) Uani 1 1 d . . . . .
C132 C 0.30735(8) 0.4313(2) 0.48462(9) 0.0561(7) Uani 1 1 d . . . . .
H132 H 0.317580 0.413623 0.463272 0.067 Uiso 1 1 calc R . . . .
C42 C 0.82095(8) 0.5724(2) 0.90013(9) 0.0516(6) Uani 1 1 d . . . . .
C160 C -0.13696(9) 0.6278(2) 0.47840(9) 0.0527(7) Uani 1 1 d . . . . .
H160 H -0.141938 0.658821 0.500964 0.063 Uiso 1 1 calc R . . . .
C111 C 0.13967(10) -0.0824(2) 0.40516(9) 0.0572(7) Uani 1 1 d . . . . .
C158 C -0.15760(8) 0.5838(3) 0.40535(10) 0.0591(8) Uani 1 1 d . . . . .
H158 H -0.176254 0.585917 0.379079 0.071 Uiso 1 1 calc R . . . .
C164 C -0.02950(9) 0.2213(2) 0.50564(9) 0.0549(7) Uani 1 1 d . . . . .
H164 H -0.007380 0.182705 0.514233 0.066 Uiso 1 1 calc R . . . .
C165 C -0.06449(10) 0.1879(2) 0.50819(10) 0.0589(8) Uani 1 1 d . . . . .
C96 C 0.14725(8) 0.5203(2) 0.22035(9) 0.0564(7) Uani 1 1 d . . . . .
H96A H 0.167840 0.505080 0.208363 0.068 Uiso 1 1 calc R . . . .
H96B H 0.137203 0.583938 0.210089 0.068 Uiso 1 1 calc R . . . .
C28 C 0.67358(9) 0.4468(2) 0.92501(9) 0.0588(7) Uani 1 1 d . . . . .
H28 H 0.699402 0.451906 0.925730 0.071 Uiso 1 1 calc R . . . .
C49 C 0.70694(9) 0.8661(2) 0.85625(10) 0.0564(7) Uani 1 1 d . . . . .
H49A H 0.695115 0.848688 0.877370 0.085 Uiso 1 1 calc GR . . . .
H49B H 0.700049 0.931713 0.847261 0.085 Uiso 1 1 calc GR . . . .
H49C H 0.734629 0.861074 0.867733 0.085 Uiso 1 1 calc GR . . . .
C128 C 0.26531(9) 0.4014(3) 0.52539(9) 0.0576(7) Uani 1 1 d . . . . .
H128 H 0.246927 0.362635 0.531984 0.069 Uiso 1 1 calc R . . . .
C116 C 0.13993(8) 0.1755(2) 0.22837(9) 0.0559(7) Uani 1 1 d . . . . .
H116 H 0.121005 0.173367 0.202276 0.067 Uiso 1 1 calc R . . . .
C130 C 0.30522(9) 0.5398(2) 0.53861(9) 0.0602(8) Uani 1 1 d . . . . .
C30 C 0.67112(9) 0.2736(2) 0.85162(10) 0.0540(7) Uani 1 1 d . . . . .
H30 H 0.673091 0.275605 0.880042 0.065 Uiso 1 1 calc R . . . .
C40 C 0.78097(9) 0.2832(2) 0.80850(11) 0.0634(8) Uani 1 1 d . . . . .
H40 H 0.766137 0.254182 0.783623 0.076 Uiso 1 1 calc R . . . .
C33 C 0.66492(10) 0.2655(2) 0.76733(11) 0.0649(8) Uani 1 1 d . . . . .
H33 H 0.662843 0.262512 0.738890 0.078 Uiso 1 1 calc R . . . .
C39 C 0.80724(10) 0.2299(2) 0.83888(12) 0.0656(9) Uani 1 1 d . . . . .
C131 C 0.32072(9) 0.5153(3) 0.50775(10) 0.0637(8) Uani 1 1 d . . . . .
H131 H 0.339761 0.553612 0.502190 0.076 Uiso 1 1 calc R . . . .
C166 C -0.09704(10) 0.2432(2) 0.49640(10) 0.0587(7) Uani 1 1 d . . . . .
H166 H -0.120301 0.219307 0.498826 0.070 Uiso 1 1 calc R . . . .
C32 C 0.67494(10) 0.1853(2) 0.79229(13) 0.0671(9) Uani 1 1 d . . . . .
C134 C 0.15130(9) 0.5644(2) 0.43579(10) 0.0608(8) Uani 1 1 d . . . . .
H13C H 0.132783 0.519149 0.440341 0.091 Uiso 1 1 calc GR . . . .
H13D H 0.140814 0.628894 0.433597 0.091 Uiso 1 1 calc GR . . . .
H13E H 0.174768 0.561371 0.458986 0.091 Uiso 1 1 calc GR . . . .
C117 C 0.17856(9) 0.1740(3) 0.23153(10) 0.0667(9) Uani 1 1 d . . . . .
C110 C 0.16177(10) -0.0789(2) 0.37845(10) 0.0615(8) Uani 1 1 d . . . . .
H110 H 0.174785 -0.133815 0.373665 0.074 Uiso 1 1 calc R . . . .
C129 C 0.27812(10) 0.4852(3) 0.54832(9) 0.0629(8) Uani 1 1 d . . . . .
H129 H 0.268297 0.503477 0.569905 0.075 Uiso 1 1 calc R . . . .
C122 C 0.28905(8) 0.2652(3) 0.40436(10) 0.0617(8) Uani 1 1 d . . . . .
H122 H 0.272666 0.314389 0.390069 0.074 Uiso 1 1 calc R . . . .
C37 C 0.82523(9) 0.3681(2) 0.88212(11) 0.0585(7) Uani 1 1 d . . . . .
H37 H 0.840265 0.396318 0.907089 0.070 Uiso 1 1 calc R . . . .
C43 C 0.85530(9) 0.6166(2) 0.90129(13) 0.0669(9) Uani 1 1 d . . . . .
H43 H 0.861004 0.628619 0.876400 0.080 Uiso 1 1 calc R . . . .
C118 C 0.20731(9) 0.1750(3) 0.26933(10) 0.0650(9) Uani 1 1 d . . . . .
H118 H 0.233292 0.173008 0.270459 0.078 Uiso 1 1 calc R . . . .
C170 C 0.04926(9) 0.6387(2) 0.39324(12) 0.0694(9) Uani 1 1 d . . . . .
H17A H 0.046982 0.651244 0.420687 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.062613 0.691708 0.385024 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.063583 0.579757 0.393880 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.67809(10) 0.1873(2) 0.83388(13) 0.0681(9) Uani 1 1 d . . . . .
H31 H 0.684832 0.131532 0.850198 0.082 Uiso 1 1 calc R . . . .
C126 C 0.31348(9) 0.1669(3) 0.46497(13) 0.0717(9) Uani 1 1 d . . . . .
H126 H 0.313881 0.148705 0.491925 0.086 Uiso 1 1 calc R . . . .
C85 C 0.53881(13) 0.9972(2) 0.66764(10) 0.0744(10) Uani 1 1 d . . . . .
H85A H 0.547979 1.017924 0.644889 0.112 Uiso 1 1 calc GR . . . .
H85B H 0.542245 1.048719 0.687822 0.112 Uiso 1 1 calc GR . . . .
H85C H 0.511786 0.980894 0.656927 0.112 Uiso 1 1 calc GR . . . .
C44 C 0.88205(9) 0.6437(3) 0.94034(16) 0.0838(13) Uani 1 1 d . . . . .
H44 H 0.905504 0.673058 0.941504 0.101 Uiso 1 1 calc R . . . .
C38 C 0.82985(10) 0.2704(3) 0.87522(12) 0.0701(9) Uani 1 1 d . . . . .
H38 H 0.848016 0.233327 0.895004 0.084 Uiso 1 1 calc R . . . .
C123 C 0.31345(10) 0.2198(3) 0.38516(13) 0.0788(11) Uani 1 1 d . . . . .
H123 H 0.313726 0.238273 0.358451 0.095 Uiso 1 1 calc R . . . .
C169 C -0.01377(11) 0.7219(2) 0.35914(14) 0.0735(10) Uani 1 1 d . . . . .
H16A H -0.039345 0.713360 0.339871 0.110 Uiso 1 1 calc GR . . . .
H16B H -0.000846 0.773479 0.349353 0.110 Uiso 1 1 calc GR . . . .
H16C H -0.015591 0.738100 0.386449 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.59684(12) 0.4308(3) 0.92346(13) 0.0841(12) Uani 1 1 d . . . . .
H25 H 0.571145 0.425525 0.923172 0.101 Uiso 1 1 calc R . . . .
C135 C 0.18914(12) 0.6097(2) 0.38671(12) 0.0744(10) Uani 1 1 d . . . . .
H13F H 0.212592 0.609049 0.409971 0.112 Uiso 1 1 calc GR . . . .
H13G H 0.178263 0.673940 0.383370 0.112 Uiso 1 1 calc GR . . . .
H13H H 0.194826 0.591153 0.361501 0.112 Uiso 1 1 calc GR . . . .
C124 C 0.33695(10) 0.1476(3) 0.40646(18) 0.0865(13) Uani 1 1 d . . . . .
C47 C 0.81270(11) 0.5581(3) 0.93768(11) 0.0794(11) Uani 1 1 d . . . . .
H47 H 0.789232 0.529632 0.937113 0.095 Uiso 1 1 calc R . . . .
C45 C 0.87266(13) 0.6259(3) 0.97582(14) 0.0856(12) Uani 1 1 d . . . . .
C84 C 0.60470(11) 0.9294(3) 0.70383(13) 0.0809(11) Uani 1 1 d . . . . .
H84A H 0.618121 0.874276 0.719124 0.121 Uiso 1 1 calc GR . . . .
H84B H 0.609539 0.985276 0.721896 0.121 Uiso 1 1 calc GR . . . .
H84C H 0.613787 0.941742 0.680121 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.66447(13) 0.4398(3) 0.96245(11) 0.0841(12) Uani 1 1 d . . . . .
H27 H 0.683887 0.440389 0.988204 0.101 Uiso 1 1 calc R . . . .
C125 C 0.33817(10) 0.1209(3) 0.44594(18) 0.0900(13) Uani 1 1 d . . . . .
H125 H 0.355184 0.072780 0.460121 0.108 Uiso 1 1 calc R . . . .
C26 C 0.62650(14) 0.4322(3) 0.96059(13) 0.0938(14) Uani 1 1 d . . . . .
C46 C 0.83855(14) 0.5851(4) 0.97598(13) 0.0990(14) Uani 1 1 d . . . . .
H46 H 0.832739 0.575539 1.000979 0.119 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 Cl2 2.3634(6) . ?
Fe1 Cl1 2.2414(6) . ?
Fe1 N2 2.1011(16) . ?
Fe1 N1 2.1860(17) . ?
Fe1 N3 2.1794(17) . ?
Fe2 Cl4 2.3595(6) . ?
Fe2 Cl3 2.2390(6) . ?
Fe2 N4 2.1661(17) . ?
Fe2 N5 2.1064(17) . ?
Fe2 N6 2.1787(18) . ?
F5 C67 1.359(3) . ?
F6 C80 1.368(3) . ?
F14 C152 1.360(3) . ?
F13 C146 1.366(3) . ?
F8 C74 1.359(3) . ?
F7 C61 1.364(3) . ?
N2 C15 1.343(2) . ?
N2 C1 1.345(3) . ?
N1 C17 1.436(2) . ?
N1 C2 1.289(3) . ?
N4 C87 1.292(3) . ?
N4 C136 1.441(3) . ?
F16 C159 1.364(3) . ?
N3 C14 1.292(3) . ?
N3 C16 1.444(3) . ?
N5 C100 1.338(3) . ?
N5 C86 1.344(3) . ?
N6 C99 1.295(3) . ?
N6 C101 1.440(3) . ?
F10 C130 1.370(4) . ?
F15 C165 1.359(3) . ?
F12 C111 1.365(3) . ?
C7 C1 1.398(3) . ?
C7 C6 1.508(3) . ?
C7 C8 1.392(3) . ?
F11 C117 1.363(3) . ?
C15 C14 1.493(3) . ?
C15 C9 1.396(3) . ?
C1 C2 1.497(3) . ?
F3 C39 1.365(4) . ?
C56 C17 1.402(3) . ?
C56 C57 1.523(3) . ?
C56 C55 1.389(3) . ?
C17 C52 1.405(3) . ?
C2 C3 1.494(3) . ?
C100 C99 1.485(3) . ?
C100 C94 1.401(3) . ?
C92 C91 1.504(3) . ?
C92 C86 1.404(3) . ?
C92 C93 1.394(3) . ?
C107 C106 1.523(3) . ?
C107 C114 1.519(3) . ?
C107 C108 1.527(3) . ?
C54 C55 1.386(3) . ?
C54 C53 1.382(3) . ?
C54 C70 1.530(3) . ?
C6 C5 1.531(3) . ?
C14 C13 1.501(3) . ?
C9 C8 1.390(3) . ?
C9 C10 1.505(3) . ?
C87 C86 1.495(3) . ?
C87 C88 1.491(3) . ?
C64 C57 1.526(3) . ?
C64 C65 1.387(3) . ?
C64 C69 1.389(3) . ?
C57 C58 1.521(3) . ?
C141 C136 1.400(3) . ?
C141 C140 1.392(3) . ?
C141 C142 1.526(3) . ?
C99 C98 1.505(3) . ?
C71 C70 1.517(3) . ?
C71 C76 1.388(3) . ?
C71 C72 1.388(3) . ?
C94 C93 1.385(3) . ?
C94 C95 1.509(3) . ?
C162 C155 1.532(3) . ?
C162 C163 1.396(4) . ?
C162 C167 1.387(3) . ?
C139 C140 1.384(3) . ?
C139 C138 1.385(3) . ?
C139 C155 1.531(3) . ?
C91 C90 1.529(3) . ?
C149 C150 1.387(3) . ?
C149 C142 1.526(3) . ?
C149 C154 1.387(3) . ?
C16 C51 1.403(3) . ?
C16 C21 1.398(3) . ?
C53 C52 1.396(3) . ?
F2 C32 1.364(4) . ?
C106 C101 1.399(3) . ?
C106 C105 1.390(3) . ?
C136 C137 1.403(3) . ?
C156 C155 1.519(3) . ?
C156 C161 1.386(3) . ?
C156 C157 1.386(4) . ?
C101 C102 1.396(3) . ?
C150 C151 1.389(3) . ?
C77 C70 1.525(3) . ?
C77 C78 1.390(3) . ?
C77 C82 1.386(4) . ?
C65 C66 1.397(3) . ?
C5 C4 1.519(3) . ?
C13 C12 1.530(3) . ?
C58 C63 1.397(3) . ?
C58 C59 1.386(3) . ?
C137 C138 1.394(3) . ?
C137 C168 1.527(3) . ?
C52 C83 1.523(3) . ?
C143 C142 1.527(3) . ?
C143 C144 1.396(3) . ?
C143 C148 1.386(3) . ?
C51 C18 1.396(3) . ?
C51 C48 1.512(3) . ?
C19 C18 1.389(3) . ?
C19 C20 1.383(3) . ?
C19 C35 1.531(3) . ?
C114 C115 1.392(3) . ?
C114 C119 1.392(3) . ?
C108 C113 1.391(3) . ?
C108 C109 1.381(3) . ?
C76 C75 1.387(4) . ?
C63 C62 1.385(4) . ?
C88 C89 1.541(3) . ?
C90 C89 1.517(3) . ?
C3 C4 1.535(3) . ?
C21 C22 1.526(3) . ?
C21 C20 1.397(3) . ?
C78 C79 1.389(4) . ?
C22 C23 1.519(3) . ?
C22 C29 1.524(3) . ?
C66 C67 1.362(4) . ?
C144 C145 1.392(4) . ?
C48 C50 1.526(4) . ?
C48 C49 1.523(4) . ?
C151 C152 1.367(4) . ?
C152 C153 1.375(4) . ?
C80 C79 1.350(4) . ?
C80 C81 1.372(4) . ?
C113 C112 1.383(4) . ?
F9 C124 1.354(4) . ?
C12 C11 1.521(3) . ?
C10 C11 1.529(4) . ?
C67 C68 1.366(4) . ?
C75 C74 1.378(4) . ?
C98 C97 1.528(3) . ?
C82 C81 1.389(4) . ?
C148 C147 1.391(3) . ?
C59 C60 1.394(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.384(4) . ?
C72 C73 1.390(4) . ?
C127 C120 1.520(4) . ?
C127 C132 1.372(4) . ?
C127 C128 1.391(4) . ?
C69 C68 1.379(4) . ?
C62 C61 1.369(4) . ?
C104 C103 1.379(4) . ?
C104 C105 1.393(3) . ?
C104 C120 1.531(3) . ?
F1 C26 1.360(4) . ?
C29 C34 1.386(4) . ?
C29 C30 1.381(4) . ?
C103 C102 1.402(3) . ?
C83 C85 1.516(4) . ?
C83 C84 1.513(4) . ?
C102 C133 1.519(4) . ?
C163 C164 1.381(4) . ?
C167 C166 1.381(4) . ?
C153 C154 1.381(4) . ?
C95 C96 1.525(4) . ?
C36 C41 1.389(4) . ?
C36 C35 1.536(4) . ?
C36 C37 1.387(4) . ?
C115 C116 1.383(4) . ?
C161 C160 1.378(4) . ?
C147 C146 1.361(4) . ?
C157 C158 1.389(4) . ?
C145 C146 1.372(4) . ?
C120 C121 1.528(4) . ?
F4 C45 1.359(4) . ?
C74 C73 1.361(4) . ?
C112 C111 1.358(4) . ?
C61 C60 1.376(4) . ?
C41 C40 1.375(4) . ?
C35 C42 1.528(4) . ?
C168 C170 1.516(4) . ?
C168 C169 1.519(4) . ?
C119 C118 1.386(4) . ?
C34 C33 1.377(4) . ?
C109 C110 1.389(4) . ?
C133 C134 1.528(4) . ?
C133 C135 1.525(5) . ?
C97 C96 1.515(4) . ?
C24 C25 1.381(4) . ?
C159 C160 1.365(4) . ?
C159 C158 1.370(4) . ?
C121 C122 1.384(4) . ?
C121 C126 1.381(4) . ?
C132 C131 1.393(4) . ?
C42 C43 1.373(4) . ?
C42 C47 1.388(5) . ?
C111 C110 1.368(5) . ?
C164 C165 1.374(4) . ?
C165 C166 1.357(4) . ?
C28 C27 1.389(4) . ?
C128 C129 1.384(5) . ?
C116 C117 1.370(4) . ?
C130 C131 1.357(4) . ?
C130 C129 1.351(5) . ?
C30 C31 1.385(4) . ?
C40 C39 1.372(5) . ?
C33 C32 1.364(5) . ?
C39 C38 1.359(5) . ?
C32 C31 1.358(5) . ?
C117 C118 1.369(4) . ?
C122 C123 1.388(5) . ?
C37 C38 1.383(5) . ?
C43 C44 1.417(5) . ?
C126 C125 1.396(6) . ?
C44 C45 1.351(6) . ?
C123 C124 1.359(6) . ?
C25 C26 1.370(6) . ?
C124 C125 1.356(7) . ?
C47 C46 1.385(5) . ?
C45 C46 1.358(6) . ?
C27 C26 1.361(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
Cl1 Fe1 Cl2 119.21(3) . . ?
N2 Fe1 Cl2 87.87(5) . . ?
N2 Fe1 Cl1 152.93(5) . . ?
N2 Fe1 N1 74.08(6) . . ?
N2 Fe1 N3 74.31(6) . . ?
N1 Fe1 Cl2 95.38(5) . . ?
N1 Fe1 Cl1 101.36(5) . . ?
N3 Fe1 Cl2 96.39(5) . . ?
N3 Fe1 Cl1 100.69(5) . . ?
N3 Fe1 N1 145.72(6) . . ?
Cl3 Fe2 Cl4 115.68(3) . . ?
N4 Fe2 Cl4 93.89(5) . . ?
N4 Fe2 Cl3 104.73(5) . . ?
N4 Fe2 N6 144.09(7) . . ?
N5 Fe2 Cl4 86.47(5) . . ?
N5 Fe2 Cl3 157.73(6) . . ?
N5 Fe2 N4 74.39(7) . . ?
N5 Fe2 N6 73.56(7) . . ?
N6 Fe2 Cl4 99.87(5) . . ?
N6 Fe2 Cl3 98.87(5) . . ?
C15 N2 Fe1 117.17(13) . . ?
C15 N2 C1 122.23(17) . . ?
C1 N2 Fe1 116.32(13) . . ?
C17 N1 Fe1 120.94(13) . . ?
C2 N1 Fe1 116.48(13) . . ?
C2 N1 C17 122.35(17) . . ?
C87 N4 Fe2 116.05(14) . . ?
C87 N4 C136 123.29(18) . . ?
C136 N4 Fe2 120.37(13) . . ?
C14 N3 Fe1 116.98(14) . . ?
C14 N3 C16 120.64(18) . . ?
C16 N3 Fe1 122.38(13) . . ?
C100 N5 Fe2 117.19(14) . . ?
C100 N5 C86 122.23(18) . . ?
C86 N5 Fe2 115.48(13) . . ?
C99 N6 Fe2 117.12(14) . . ?
C99 N6 C101 119.48(18) . . ?
C101 N6 Fe2 123.39(13) . . ?
C1 C7 C6 124.32(18) . . ?
C8 C7 C1 116.12(18) . . ?
C8 C7 C6 119.41(18) . . ?
N2 C15 C14 113.47(16) . . ?
N2 C15 C9 120.67(18) . . ?
C9 C15 C14 125.78(18) . . ?
N2 C1 C7 120.98(18) . . ?
N2 C1 C2 112.96(16) . . ?
C7 C1 C2 126.06(18) . . ?
C17 C56 C57 121.27(17) . . ?
C55 C56 C17 118.35(19) . . ?
C55 C56 C57 120.37(18) . . ?
C56 C17 N1 118.46(18) . . ?
C56 C17 C52 121.11(18) . . ?
C52 C17 N1 119.95(18) . . ?
N1 C2 C1 114.86(17) . . ?
N1 C2 C3 125.61(18) . . ?
C3 C2 C1 119.33(17) . . ?
N5 C100 C99 113.17(18) . . ?
N5 C100 C94 120.6(2) . . ?
C94 C100 C99 126.15(19) . . ?
C86 C92 C91 124.35(19) . . ?
C93 C92 C91 119.27(19) . . ?
C93 C92 C86 116.2(2) . . ?
C106 C107 C108 112.33(18) . . ?
C114 C107 C106 111.86(18) . . ?
C114 C107 C108 114.38(19) . . ?
C55 C54 C70 121.23(19) . . ?
C53 C54 C55 118.43(19) . . ?
C53 C54 C70 120.32(19) . . ?
C7 C6 C5 112.64(17) . . ?
N3 C14 C15 114.79(17) . . ?
N3 C14 C13 124.95(19) . . ?
C15 C14 C13 120.17(17) . . ?
C15 C9 C10 123.43(19) . . ?
C8 C9 C15 116.58(19) . . ?
C8 C9 C10 119.89(18) . . ?
N4 C87 C86 115.34(18) . . ?
N4 C87 C88 125.42(19) . . ?
C88 C87 C86 118.99(18) . . ?
C65 C64 C57 123.7(2) . . ?
C65 C64 C69 117.9(2) . . ?
C69 C64 C57 118.4(2) . . ?
C56 C57 C64 111.39(17) . . ?
C58 C57 C56 112.37(18) . . ?
C58 C57 C64 114.21(17) . . ?
C136 C141 C142 121.78(18) . . ?
C140 C141 C136 118.4(2) . . ?
C140 C141 C142 119.83(19) . . ?
C54 C55 C56 122.01(19) . . ?
N6 C99 C100 114.62(18) . . ?
N6 C99 C98 124.5(2) . . ?
C100 C99 C98 120.83(19) . . ?
C76 C71 C70 122.0(2) . . ?
C76 C71 C72 117.8(2) . . ?
C72 C71 C70 120.3(2) . . ?
C9 C8 C7 123.35(18) . . ?
C100 C94 C95 122.8(2) . . ?
C93 C94 C100 116.9(2) . . ?
C93 C94 C95 120.2(2) . . ?
C163 C162 C155 119.5(2) . . ?
C167 C162 C155 123.0(2) . . ?
C167 C162 C163 117.4(2) . . ?
C140 C139 C138 118.0(2) . . ?
C140 C139 C155 121.1(2) . . ?
C138 C139 C155 120.9(2) . . ?
C92 C91 C90 112.48(18) . . ?
C150 C149 C142 122.5(2) . . ?
C154 C149 C150 118.3(2) . . ?
C154 C149 C142 119.1(2) . . ?
C51 C16 N3 119.57(19) . . ?
C21 C16 N3 118.32(19) . . ?
C21 C16 C51 121.85(19) . . ?
N5 C86 C92 120.93(19) . . ?
N5 C86 C87 112.43(18) . . ?
C92 C86 C87 126.64(19) . . ?
C54 C53 C52 122.3(2) . . ?
C101 C106 C107 119.89(19) . . ?
C105 C106 C107 121.7(2) . . ?
C105 C106 C101 118.4(2) . . ?
C141 C136 N4 118.89(19) . . ?
C141 C136 C137 120.99(19) . . ?
C137 C136 N4 119.63(19) . . ?
C161 C156 C155 119.4(2) . . ?
C157 C156 C155 122.0(2) . . ?
C157 C156 C161 118.5(2) . . ?
C106 C101 N6 118.7(2) . . ?
C102 C101 N6 119.5(2) . . ?
C102 C101 C106 121.6(2) . . ?
C149 C150 C151 121.3(2) . . ?
C78 C77 C70 123.4(2) . . ?
C82 C77 C70 118.9(2) . . ?
C82 C77 C78 117.4(2) . . ?
C64 C65 C66 121.0(2) . . ?
C139 C140 C141 122.1(2) . . ?
C4 C5 C6 113.3(2) . . ?
C14 C13 C12 112.16(19) . . ?
C63 C58 C57 118.5(2) . . ?
C59 C58 C57 123.1(2) . . ?
C59 C58 C63 118.4(2) . . ?
C94 C93 C92 123.0(2) . . ?
C136 C137 C168 122.26(19) . . ?
C138 C137 C136 117.8(2) . . ?
C138 C137 C168 119.8(2) . . ?
C17 C52 C83 122.78(18) . . ?
C53 C52 C17 117.79(19) . . ?
C53 C52 C83 119.4(2) . . ?
C144 C143 C142 119.1(2) . . ?
C148 C143 C142 122.4(2) . . ?
C148 C143 C144 118.5(2) . . ?
C16 C51 C48 122.5(2) . . ?
C18 C51 C16 117.0(2) . . ?
C18 C51 C48 120.5(2) . . ?
C139 C138 C137 122.6(2) . . ?
C71 C70 C54 112.02(18) . . ?
C71 C70 C77 113.72(18) . . ?
C77 C70 C54 110.47(18) . . ?
C18 C19 C35 118.9(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C35 122.7(2) . . ?
C19 C18 C51 122.7(2) . . ?
C115 C114 C107 119.5(2) . . ?
C115 C114 C119 118.0(2) . . ?
C119 C114 C107 122.4(2) . . ?
C141 C142 C143 111.77(18) . . ?
C149 C142 C141 111.65(17) . . ?
C149 C142 C143 112.72(18) . . ?
C113 C108 C107 117.8(2) . . ?
C109 C108 C107 124.0(2) . . ?
C109 C108 C113 118.2(2) . . ?
C75 C76 C71 122.1(2) . . ?
C62 C63 C58 121.0(2) . . ?
C87 C88 C89 114.6(2) . . ?
C89 C90 C91 112.9(2) . . ?
C139 C155 C162 111.81(19) . . ?
C156 C155 C162 112.57(19) . . ?
C156 C155 C139 113.05(18) . . ?
C2 C3 C4 115.49(19) . . ?
C16 C21 C22 120.88(19) . . ?
C20 C21 C16 118.3(2) . . ?
C20 C21 C22 120.7(2) . . ?
C79 C78 C77 121.4(2) . . ?
C23 C22 C21 113.1(2) . . ?
C23 C22 C29 113.7(2) . . ?
C29 C22 C21 111.68(18) . . ?
C67 C66 C65 118.3(2) . . ?
C145 C144 C143 120.7(3) . . ?
C51 C48 C50 113.0(2) . . ?
C51 C48 C49 111.0(2) . . ?
C49 C48 C50 110.1(2) . . ?
C152 C151 C150 118.2(2) . . ?
F14 C152 C151 118.4(2) . . ?
F14 C152 C153 119.1(2) . . ?
C151 C152 C153 122.5(2) . . ?
F6 C80 C81 118.5(3) . . ?
C79 C80 F6 119.0(2) . . ?
C79 C80 C81 122.5(3) . . ?
C112 C113 C108 121.4(3) . . ?
C19 C20 C21 121.6(2) . . ?
C80 C79 C78 118.9(2) . . ?
C11 C12 C13 114.5(2) . . ?
C9 C10 C11 115.0(2) . . ?
C90 C89 C88 115.16(19) . . ?
F5 C67 C66 118.7(2) . . ?
F5 C67 C68 118.7(2) . . ?
C66 C67 C68 122.6(2) . . ?
C74 C75 C76 117.6(3) . . ?
C99 C98 C97 111.8(2) . . ?
C77 C82 C81 121.8(2) . . ?
C143 C148 C147 121.3(2) . . ?
C58 C59 C60 121.6(2) . . ?
C24 C23 C22 118.9(2) . . ?
C28 C23 C22 122.7(2) . . ?
C28 C23 C24 118.5(3) . . ?
C71 C72 C73 121.3(3) . . ?
C132 C127 C120 122.9(2) . . ?
C132 C127 C128 117.8(3) . . ?
C128 C127 C120 119.1(2) . . ?
C68 C69 C64 121.7(2) . . ?
C5 C4 C3 114.45(18) . . ?
C61 C62 C63 118.3(2) . . ?
C103 C104 C105 118.2(2) . . ?
C103 C104 C120 122.4(2) . . ?
C105 C104 C120 119.3(2) . . ?
C34 C29 C22 118.2(2) . . ?
C30 C29 C22 123.7(2) . . ?
C30 C29 C34 118.2(3) . . ?
C104 C103 C102 122.6(2) . . ?
C106 C105 C104 121.5(2) . . ?
C85 C83 C52 112.2(2) . . ?
C84 C83 C52 110.8(2) . . ?
C84 C83 C85 111.4(3) . . ?
C67 C68 C69 118.4(2) . . ?
C101 C102 C103 117.2(2) . . ?
C101 C102 C133 123.8(2) . . ?
C103 C102 C133 119.0(2) . . ?
C164 C163 C162 121.7(3) . . ?
C166 C167 C162 121.3(3) . . ?
C152 C153 C154 118.4(2) . . ?
C94 C95 C96 114.9(2) . . ?
C153 C154 C149 121.4(2) . . ?
C12 C11 C10 114.0(2) . . ?
C41 C36 C35 119.4(2) . . ?
C37 C36 C41 117.4(3) . . ?
C37 C36 C35 123.2(3) . . ?
C116 C115 C114 121.6(2) . . ?
C160 C161 C156 121.3(3) . . ?
C146 C147 C148 118.2(3) . . ?
C156 C157 C158 120.9(2) . . ?
C146 C145 C144 118.3(2) . . ?
C127 C120 C104 111.3(2) . . ?
C127 C120 C121 113.4(2) . . ?
C121 C120 C104 110.4(2) . . ?
F8 C74 C75 118.2(3) . . ?
F8 C74 C73 119.1(2) . . ?
C73 C74 C75 122.7(3) . . ?
C111 C112 C113 118.4(3) . . ?
F7 C61 C62 118.4(3) . . ?
F7 C61 C60 118.3(3) . . ?
C62 C61 C60 123.3(2) . . ?
C40 C41 C36 121.8(3) . . ?
C19 C35 C36 113.2(2) . . ?
C42 C35 C19 112.5(2) . . ?
C42 C35 C36 112.5(2) . . ?
C61 C60 C59 117.4(3) . . ?
C170 C168 C137 110.2(2) . . ?
C170 C168 C169 110.7(3) . . ?
C169 C168 C137 112.8(2) . . ?
C118 C119 C114 121.1(3) . . ?
F13 C146 C145 118.5(3) . . ?
C147 C146 F13 118.5(3) . . ?
C147 C146 C145 123.0(2) . . ?
C33 C34 C29 121.4(3) . . ?
C108 C109 C110 120.9(3) . . ?
C74 C73 C72 118.6(2) . . ?
C102 C133 C134 110.8(2) . . ?
C102 C133 C135 111.2(3) . . ?
C135 C133 C134 110.8(3) . . ?
C96 C97 C98 114.9(2) . . ?
C25 C24 C23 121.3(3) . . ?
C80 C81 C82 118.1(3) . . ?
F16 C159 C160 119.4(3) . . ?
F16 C159 C158 117.9(3) . . ?
C160 C159 C158 122.7(3) . . ?
C122 C121 C120 122.4(3) . . ?
C126 C121 C120 119.6(3) . . ?
C126 C121 C122 118.0(3) . . ?
C127 C132 C131 121.4(3) . . ?
C43 C42 C35 120.0(3) . . ?
C43 C42 C47 118.6(3) . . ?
C47 C42 C35 121.2(3) . . ?
C159 C160 C161 118.4(3) . . ?
F12 C111 C110 118.6(3) . . ?
C112 C111 F12 118.9(3) . . ?
C112 C111 C110 122.5(3) . . ?
C159 C158 C157 118.2(3) . . ?
C165 C164 C163 118.3(3) . . ?
F15 C165 C164 118.7(3) . . ?
C166 C165 F15 119.3(3) . . ?
C166 C165 C164 122.0(3) . . ?
C97 C96 C95 114.6(2) . . ?
C23 C28 C27 120.8(3) . . ?
C129 C128 C127 121.3(3) . . ?
C117 C116 C115 118.0(3) . . ?
C131 C130 F10 118.1(3) . . ?
C129 C130 F10 119.0(3) . . ?
C129 C130 C131 122.8(3) . . ?
C29 C30 C31 120.8(3) . . ?
C39 C40 C41 118.4(3) . . ?
C32 C33 C34 118.5(3) . . ?
F3 C39 C40 118.6(3) . . ?
C38 C39 F3 119.2(3) . . ?
C38 C39 C40 122.2(3) . . ?
C130 C131 C132 118.2(3) . . ?
C165 C166 C167 119.3(3) . . ?
C33 C32 F2 118.6(4) . . ?
C31 C32 F2 119.3(3) . . ?
C31 C32 C33 122.1(3) . . ?
F11 C117 C116 118.4(3) . . ?
F11 C117 C118 118.8(3) . . ?
C118 C117 C116 122.8(3) . . ?
C111 C110 C109 118.6(3) . . ?
C130 C129 C128 118.5(3) . . ?
C121 C122 C123 121.7(3) . . ?
C38 C37 C36 121.6(3) . . ?
C42 C43 C44 120.1(4) . . ?
C117 C118 C119 118.4(3) . . ?
C32 C31 C30 119.0(3) . . ?
C121 C126 C125 120.7(4) . . ?
C45 C44 C43 118.4(4) . . ?
C39 C38 C37 118.5(3) . . ?
C124 C123 C122 118.2(4) . . ?
C26 C25 C24 117.9(3) . . ?
F9 C124 C123 119.7(5) . . ?
F9 C124 C125 117.9(4) . . ?
C125 C124 C123 122.4(4) . . ?
C46 C47 C42 121.6(4) . . ?
C44 C45 F4 117.9(4) . . ?
C44 C45 C46 123.4(4) . . ?
C46 C45 F4 118.7(5) . . ?
C26 C27 C28 118.5(4) . . ?
C124 C125 C126 118.9(4) . . ?
F1 C26 C25 118.4(4) . . ?
F1 C26 C27 118.6(4) . . ?
C27 C26 C25 123.0(3) . . ?
C45 C46 C47 117.8(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.135
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_Fe6
_database_code_depnum_ccdc_archive 'CCDC 2082433'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H51 Cl2 F4 Fe N3'
_chemical_formula_sum            'C57 H51 Cl2 F4 Fe N3'
_chemical_formula_weight         980.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Fe Cl'
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'

_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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   14.6606(3)
_cell_length_b                   14.6606(3)
_cell_length_c                   22.0189(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4098.54(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10963
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.3320
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45877
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.673
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  28.00   0.50    1.00    --  -47.20  25.00   3.00   66
  2  ω    -38.00 -12.00   0.50    1.00    --  -47.20  38.00 150.00   52
  3  ω   -104.00 -50.00   0.50    3.00    --  -99.00  99.00 150.00  108
  4  ω   -112.00 -86.00   0.50    3.00    --  -99.00 -45.00 120.00   52
  5  ω   -103.00 -76.00   0.50    3.00    --  -99.00 -77.00  90.00   54
  6  ω   -103.00 -77.00   0.50    3.00    --  -99.00 -74.00 104.28   52
  7  ω   -102.00 -76.00   0.50    3.00    --  -99.00 -77.00 150.00   52
  8  ω   -101.00 -75.00   0.50    3.00    --  -99.00 -79.00 132.59   52
  9  ω   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00 139.62   52
 10  ω   -108.00 -81.00   0.50    3.00    --  -99.00 -66.00  98.69   54
 11  ω   -110.00 -78.00   0.50    3.00    --  -99.00 -72.00 130.18   64
 12  ω   -101.00 -75.00   0.50    3.00    --  -99.00 -80.00 106.99   52
 13  ω   -102.00 -77.00   0.50    3.00    --  -99.00 -76.00 164.68   50
 14  ω   -107.00 -81.00   0.50    3.00    --  -99.00 -65.00 142.20   52
 15  ω   -108.00 -81.00   0.50    3.00    --  -99.00 -64.00  98.78   54
 16  ω   -112.00 -76.00   0.50    3.00    --  -99.00 -77.00 120.00   72
 17  ω   -118.00 -76.00   0.50    3.00    --  -99.00 -77.00  85.95   84
 18  ω   -108.00 -82.00   0.50    3.00    --  -99.00 -61.00 150.00   52
 19  ω   -123.00 -80.00   0.50    3.00    --  -99.00 -68.00  87.09   86
 20  ω   -115.00 -77.00   0.50    1.00    --  -47.20-140.00 168.00   76
 21  ω     71.00 116.00   0.50    1.00    --   47.20 140.00-132.00   90
 22  ω     97.00 163.00   0.50    3.00    --  103.25 130.00  54.00  132
 23  ω    130.00 163.00   0.50    3.00    --  103.25 101.00 129.00   66
 24  ω     92.00 169.00   0.50    3.00    --  103.25  99.00 150.00  154
 25  ω     36.00 119.00   0.50    1.00    --   47.20  38.00  60.00  166
 26  ω     47.00  72.00   0.50    1.00    --   47.20  38.00 120.00   50
 27  ω     33.00  66.00   0.50    1.00    --   47.20  57.00 120.00   66
 28  ω     28.00 114.00   0.50    1.00    --   47.20  77.00 120.00  172
 29  ω     36.00  73.00   0.50    3.00    --  103.25 -61.00  90.00   74
 30  ω     78.00 104.00   0.50    3.00    --  103.25-101.00  25.00   52
 31  ω     67.00 106.00   0.50    3.00    --  103.25 -94.00 -30.00   78
 32  ω     36.00  62.00   0.50    3.00    --  103.25 -94.00 -30.00   52
 33  ω    -14.00  12.00   0.50    1.00    --   47.20 -25.00-159.00   52
 34  ω   -102.00 -77.00   0.50    1.00    --  -47.20 -25.00-159.00   50
 35  ω   -151.00-126.00   0.50    3.00    --  -99.00 -25.00-159.00   50
 36  ω   -168.00 -95.00   0.50    3.00    --  -99.00-100.00  67.00  146
 37  ω   -149.00-122.00   0.50    3.00    --  -99.00 -77.00  85.95   54
 38  ω   -163.00 -97.00   0.50    3.00    --  -99.00-105.00  89.00  132
 39  ω   -150.00-124.00   0.50    3.00    --  -99.00 -76.00 164.68   52
 40  ω   -167.00 -77.00   0.50    3.00    --  -99.00 -76.00 124.99  180
 41  ω   -163.00 -80.00   0.50    3.00    --  -99.00-140.00 168.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247461000
_diffrn_orient_matrix_UB_12      -0.1150450000
_diffrn_orient_matrix_UB_13      0.0041255000
_diffrn_orient_matrix_UB_21      -0.1138285000
_diffrn_orient_matrix_UB_22      -0.0381164000
_diffrn_orient_matrix_UB_23      -0.0206306000
_diffrn_orient_matrix_UB_31      0.0336495000
_diffrn_orient_matrix_UB_32      0.0046770000
_diffrn_orient_matrix_UB_33      -0.0667796000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                8421
_reflns_number_total             10662
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 3197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10662
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+1.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C10(H10A,H10B), C3(H3A,H3B), C11(H11A,H11B),
 C6(H6A,H6B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C19(H19), C37(H37), C41(H41), C21(H21), C57(H57), C8(H8), C30(H30),
 C33(H33), C31(H31), C51(H51), C47(H47), C53(H53), C36(H36), C28(H28), C54(H54),
  C48(H48), C34(H34), C56(H56), C27(H27), C50(H50)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.52144(6) 0.53660(6) 0.55919(4) 0.03034(19) Uani 1 1 d . . . . .
Cl2 Cl 0.47371(11) 0.60233(13) 0.47497(6) 0.0455(3) Uani 1 1 d . . . . .
Cl1 Cl 0.47490(13) 0.36668(12) 0.56844(8) 0.0516(4) Uani 1 1 d . . . . .
F3 F 0.0274(3) 0.1248(3) 0.37460(19) 0.0627(10) Uani 1 1 d . . . . .
F4 F 0.0906(4) 0.7542(4) 0.5567(2) 0.0716(12) Uani 1 1 d . . . . .
F2 F 0.3745(3) 0.1826(3) 0.2654(2) 0.0725(13) Uani 1 1 d . . . . .
N1 N 0.6870(3) 0.5991(3) 0.5330(2) 0.0308(9) Uani 1 1 d . . . . .
N3 N 0.4103(3) 0.5457(3) 0.6226(2) 0.0308(9) Uani 1 1 d . . . . .
F1 F 0.9059(4) 0.8973(3) 0.2696(3) 0.0853(15) Uani 1 1 d . . . . .
N2 N 0.6041(3) 0.6878(3) 0.5968(2) 0.0324(10) Uani 1 1 d . . . . .
C39 C 0.7405(4) 0.4265(4) 0.4342(3) 0.0360(12) Uani 1 1 d . . . . .
H39 H 0.731535 0.404152 0.393981 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3190(4) 0.4101(4) 0.6997(3) 0.0343(11) Uani 1 1 d . . . . .
C29 C 0.0753(5) 0.2065(5) 0.4156(3) 0.0475(15) Uani 1 1 d . . . . .
C20 C 0.1351(5) 0.2765(5) 0.6852(3) 0.0426(14) Uani 1 1 d . . . . .
C14 C 0.4417(4) 0.6378(4) 0.6459(2) 0.0310(11) Uani 1 1 d . . . . .
C19 C 0.1369(4) 0.3195(5) 0.6293(3) 0.0400(13) Uani 1 1 d . . . . .
H19 H 0.076864 0.287550 0.605099 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5466(4) 0.7237(4) 0.6253(3) 0.0345(12) Uani 1 1 d . . . . .
C37 C 0.2430(5) 0.6293(5) 0.5198(3) 0.0447(14) Uani 1 1 d . . . . .
H37 H 0.303187 0.644095 0.497916 0.054 Uiso 1 1 calc R . . . .
C1 C 0.7021(4) 0.7533(4) 0.5759(3) 0.0317(11) Uani 1 1 d . . . . .
C9 C 0.5863(4) 0.8317(4) 0.6327(3) 0.0387(13) Uani 1 1 d . . . . .
C41 C 0.7971(4) 0.4206(4) 0.5337(3) 0.0392(13) Uani 1 1 d . . . . .
H41 H 0.826424 0.394151 0.561048 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3850(4) 0.6624(5) 0.6933(3) 0.0391(12) Uani 1 1 d . . . . .
H13A H 0.434176 0.701708 0.725561 0.047 Uiso 1 1 calc R . . . .
H13B H 0.330374 0.596818 0.710528 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7475(4) 0.8619(4) 0.5821(3) 0.0384(13) Uani 1 1 d . . . . .
C38 C 0.7086(4) 0.4974(4) 0.4517(2) 0.0311(11) Uani 1 1 d . . . . .
C40 C 0.7852(4) 0.3883(4) 0.4748(3) 0.0370(13) Uani 1 1 d . . . . .
C12 C 0.3344(5) 0.7261(5) 0.6705(3) 0.0427(14) Uani 1 1 d . . . . .
H12A H 0.274282 0.680952 0.645256 0.051 Uiso 1 1 calc R . . . .
H12B H 0.308810 0.747555 0.705147 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5230(5) 0.8784(5) 0.6578(3) 0.0492(16) Uani 1 1 d . . . . .
H10A H 0.557278 0.952334 0.646879 0.059 Uiso 1 1 calc R . . . .
H10B H 0.522058 0.873808 0.701730 0.059 Uiso 1 1 calc R . . . .
C2 C 0.7516(4) 0.6962(4) 0.5472(3) 0.0344(12) Uani 1 1 d . . . . .
C52 C 0.5793(4) 0.4419(4) 0.3663(3) 0.0342(12) Uani 1 1 d . . . . .
C21 C 0.2275(5) 0.3222(5) 0.7197(3) 0.0428(13) Uani 1 1 d . . . . .
H21 H 0.227635 0.292919 0.757107 0.051 Uiso 1 1 calc R . . . .
C25 C 0.2249(4) 0.4547(4) 0.5452(3) 0.0347(12) Uani 1 1 d . . . . .
H25 H 0.298771 0.494987 0.532477 0.042 Uiso 1 1 calc R . . . .
C3 C 0.8687(4) 0.7509(5) 0.5423(3) 0.0455(15) Uani 1 1 d . . . . .
H3A H 0.889475 0.698814 0.534300 0.055 Uiso 1 1 calc R . . . .
H3B H 0.898772 0.783422 0.581124 0.055 Uiso 1 1 calc R . . . .
C26 C 0.1697(4) 0.3676(5) 0.4984(3) 0.0370(12) Uani 1 1 d . . . . .
C32 C 0.1865(4) 0.5329(4) 0.5488(3) 0.0373(12) Uani 1 1 d . . . . .
C35 C 0.1227(5) 0.6807(5) 0.5538(3) 0.0508(16) Uani 1 1 d . . . . .
C23 C 0.4201(5) 0.4525(5) 0.7350(3) 0.0431(14) Uani 1 1 d . . . . .
H23A H 0.410093 0.406419 0.768492 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.440207 0.521428 0.750093 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.474584 0.456572 0.708960 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.4419(5) 0.2679(5) 0.2990(3) 0.0497(16) Uani 1 1 d . . . . .
C17 C 0.7242(4) 0.5313(4) 0.5118(2) 0.0319(11) Uani 1 1 d . . . . .
C46 C 0.7258(4) 0.6338(5) 0.3731(3) 0.0367(12) Uani 1 1 d . . . . .
C57 C 0.4922(5) 0.3570(5) 0.3934(3) 0.0487(15) Uani 1 1 d . . . . .
H57 H 0.479296 0.359100 0.434580 0.058 Uiso 1 1 calc R . . . .
C42 C 0.7675(4) 0.4914(5) 0.5547(3) 0.0378(12) Uani 1 1 d . . . . .
C8 C 0.6871(5) 0.8978(5) 0.6106(3) 0.0417(14) Uani 1 1 d . . . . .
H8 H 0.715591 0.970123 0.615199 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2250(4) 0.4087(4) 0.6081(3) 0.0349(12) Uani 1 1 d . . . . .
C16 C 0.3163(4) 0.4557(4) 0.6439(3) 0.0331(11) Uani 1 1 d . . . . .
C30 C 0.1629(6) 0.2204(6) 0.4463(3) 0.0570(18) Uani 1 1 d . . . . .
H30 H 0.189827 0.175728 0.439431 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4094(5) 0.8232(5) 0.6343(3) 0.0498(16) Uani 1 1 d . . . . .
H11A H 0.383830 0.872815 0.635331 0.060 Uiso 1 1 calc R . . . .
H11B H 0.408859 0.803036 0.592330 0.060 Uiso 1 1 calc R . . . .
C33 C 0.0953(5) 0.5123(5) 0.5802(3) 0.0471(15) Uani 1 1 d . . . . .
H33 H 0.055448 0.447784 0.599506 0.057 Uiso 1 1 calc R . . . .
C31 C 0.2101(6) 0.3019(6) 0.4875(3) 0.0546(17) Uani 1 1 d . . . . .
H31 H 0.270052 0.312829 0.508220 0.066 Uiso 1 1 calc R . . . .
C51 C 0.6979(5) 0.7109(5) 0.3665(3) 0.0457(14) Uani 1 1 d . . . . .
H51 H 0.638082 0.703080 0.385871 0.055 Uiso 1 1 calc R . . . .
C24 C 0.0386(5) 0.1791(6) 0.7076(4) 0.0613(19) Uani 1 1 d . . . . .
H24A H 0.019143 0.192739 0.746776 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.053304 0.122420 0.710795 0.092 Uiso 1 1 calc GR . . . .
H24C H -0.018319 0.160017 0.679578 0.092 Uiso 1 1 calc GR . . . .
C45 C 0.6533(4) 0.5335(4) 0.4073(3) 0.0350(12) Uani 1 1 d . . . . .
H45 H 0.607759 0.549791 0.432070 0.042 Uiso 1 1 calc R . . . .
C47 C 0.8176(5) 0.6492(5) 0.3445(3) 0.0437(14) Uani 1 1 d . . . . .
H47 H 0.838700 0.599373 0.349237 0.052 Uiso 1 1 calc R . . . .
C53 C 0.5940(5) 0.4370(5) 0.3056(3) 0.0473(15) Uani 1 1 d . . . . .
H53 H 0.651072 0.493622 0.286911 0.057 Uiso 1 1 calc R . . . .
C36 C 0.2114(6) 0.7050(5) 0.5226(3) 0.0515(16) Uani 1 1 d . . . . .
H36 H 0.250289 0.770056 0.503655 0.062 Uiso 1 1 calc R . . . .
C28 C 0.0354(6) 0.2704(5) 0.4234(3) 0.0540(17) Uani 1 1 d . . . . .
H28 H -0.022960 0.260220 0.401250 0.065 Uiso 1 1 calc R . . . .
C49 C 0.8460(6) 0.8096(5) 0.3042(3) 0.0562(18) Uani 1 1 d . . . . .
C43 C 0.7729(6) 0.5175(6) 0.6214(3) 0.0534(16) Uani 1 1 d . . . . .
H43A H 0.795466 0.476209 0.643885 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.704525 0.501910 0.635304 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.822158 0.590985 0.627414 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.5256(5) 0.3491(5) 0.2702(3) 0.0517(16) Uani 1 1 d . . . . .
H54 H 0.537025 0.346410 0.228887 0.062 Uiso 1 1 calc R . . . .
C48 C 0.8770(5) 0.7366(5) 0.3094(3) 0.0507(16) Uani 1 1 d . . . . .
H48 H 0.937046 0.745780 0.289620 0.061 Uiso 1 1 calc R . . . .
C34 C 0.0632(5) 0.5870(6) 0.5830(3) 0.0549(18) Uani 1 1 d . . . . .
H34 H 0.002813 0.573300 0.604158 0.066 Uiso 1 1 calc R . . . .
C56 C 0.4247(6) 0.2697(6) 0.3592(4) 0.0584(18) Uani 1 1 d . . . . .
H56 H 0.367799 0.212419 0.377577 0.070 Uiso 1 1 calc R . . . .
C6 C 0.8533(5) 0.9410(5) 0.5562(3) 0.0503(16) Uani 1 1 d . . . . .
H6A H 0.908259 0.947039 0.583216 0.060 Uiso 1 1 calc R . . . .
H6B H 0.858043 1.009347 0.554180 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9151(5) 0.8356(5) 0.4927(3) 0.0509(16) Uani 1 1 d . . . . .
H4A H 0.990846 0.876232 0.498023 0.061 Uiso 1 1 calc R . . . .
H4B H 0.901335 0.801117 0.453495 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0833(5) 0.3527(5) 0.4654(3) 0.0494(16) Uani 1 1 d . . . . .
H27 H 0.056648 0.397834 0.471070 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8718(5) 0.9105(6) 0.4924(3) 0.0550(17) Uani 1 1 d . . . . .
H5A H 0.805751 0.877989 0.470350 0.066 Uiso 1 1 calc R . . . .
H5B H 0.920761 0.974106 0.470832 0.066 Uiso 1 1 calc R . . . .
C50 C 0.7583(6) 0.7994(6) 0.3313(4) 0.0582(18) Uani 1 1 d . . . . .
H50 H 0.739097 0.850529 0.326276 0.070 Uiso 1 1 calc R . . . .
C44 C 0.8163(5) 0.3096(5) 0.4538(3) 0.0476(15) Uani 1 1 d . . . . .
H44A H 0.754970 0.247115 0.439552 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.846919 0.291903 0.487063 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.866624 0.339625 0.421457 0.071 Uiso 1 1 calc GR . . . .


_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 Cl2 2.3519(16) . ?
Fe1 Cl1 2.2390(16) . ?
Fe1 N1 2.200(4) . ?
Fe1 N3 2.200(4) . ?
Fe1 N2 2.093(4) . ?
F3 C29 1.378(7) . ?
F4 C35 1.376(7) . ?
F2 C55 1.361(8) . ?
N1 C2 1.294(7) . ?
N1 C17 1.431(7) . ?
N3 C14 1.295(7) . ?
N3 C16 1.428(7) . ?
F1 C49 1.370(8) . ?
N2 C15 1.352(7) . ?
N2 C1 1.349(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(7) . ?
C39 C40 1.383(8) . ?
C22 C21 1.387(8) . ?
C22 C23 1.507(8) . ?
C22 C16 1.408(8) . ?
C29 C30 1.374(10) . ?
C29 C28 1.340(9) . ?
C20 C19 1.377(9) . ?
C20 C21 1.397(9) . ?
C20 C24 1.506(9) . ?
C14 C15 1.489(8) . ?
C14 C13 1.487(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(8) . ?
C15 C9 1.396(8) . ?
C37 H37 0.9300 . ?
C37 C32 1.386(9) . ?
C37 C36 1.402(9) . ?
C1 C7 1.392(8) . ?
C1 C2 1.494(7) . ?
C9 C10 1.507(8) . ?
C9 C8 1.388(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.361(9) . ?
C41 C42 1.391(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.537(8) . ?
C7 C8 1.386(8) . ?
C7 C6 1.509(8) . ?
C38 C17 1.391(8) . ?
C38 C45 1.524(8) . ?
C40 C44 1.509(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.518(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(10) . ?
C2 C3 1.490(8) . ?
C52 C57 1.395(8) . ?
C52 C45 1.529(8) . ?
C52 C53 1.361(9) . ?
C21 H21 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.521(8) . ?
C25 C32 1.510(8) . ?
C25 C18 1.541(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(10) . ?
C26 C31 1.382(8) . ?
C26 C27 1.379(8) . ?
C32 C33 1.398(8) . ?
C35 C36 1.351(10) . ?
C35 C34 1.365(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C55 C54 1.366(10) . ?
C55 C56 1.350(11) . ?
C17 C42 1.417(8) . ?
C46 C51 1.388(8) . ?
C46 C45 1.515(8) . ?
C46 C47 1.399(8) . ?
C57 H57 0.9300 . ?
C57 C56 1.385(10) . ?
C42 C43 1.509(9) . ?
C8 H8 0.9300 . ?
C18 C16 1.403(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.392(9) . ?
C31 H31 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.385(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C45 H45 0.9800 . ?
C47 H47 0.9300 . ?
C47 C48 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.407(9) . ?
C36 H36 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.399(9) . ?
C49 C48 1.360(10) . ?
C49 C50 1.356(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C54 H54 0.9300 . ?
C48 H48 0.9300 . ?
C34 H34 0.9300 . ?
C56 H56 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.538(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.518(10) . ?
C27 H27 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C50 H50 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
Cl1 Fe1 Cl2 122.68(7) . . ?
N1 Fe1 Cl2 96.62(13) . . ?
N1 Fe1 Cl1 98.40(12) . . ?
N3 Fe1 Cl2 95.43(12) . . ?
N3 Fe1 Cl1 100.76(12) . . ?
N3 Fe1 N1 146.87(17) . . ?
N2 Fe1 Cl2 90.66(14) . . ?
N2 Fe1 Cl1 146.64(14) . . ?
N2 Fe1 N1 74.26(17) . . ?
N2 Fe1 N3 74.86(16) . . ?
C2 N1 Fe1 116.3(3) . . ?
C2 N1 C17 121.3(4) . . ?
C17 N1 Fe1 121.4(3) . . ?
C14 N3 Fe1 115.2(3) . . ?
C14 N3 C16 120.6(4) . . ?
C16 N3 Fe1 123.7(3) . . ?
C15 N2 Fe1 116.9(3) . . ?
C1 N2 Fe1 117.7(3) . . ?
C1 N2 C15 122.1(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.9(5) . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 C16 118.3(5) . . ?
C16 C22 C23 120.6(5) . . ?
C30 C29 F3 118.9(6) . . ?
C28 C29 F3 118.7(6) . . ?
C28 C29 C30 122.4(6) . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 C24 121.4(6) . . ?
C21 C20 C24 120.2(6) . . ?
N3 C14 C15 116.1(5) . . ?
N3 C14 C13 125.5(5) . . ?
C13 C14 C15 118.3(5) . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
N2 C15 C14 113.1(5) . . ?
N2 C15 C9 120.5(5) . . ?
C9 C15 C14 126.3(5) . . ?
C32 C37 H37 119.3 . . ?
C32 C37 C36 121.4(6) . . ?
C36 C37 H37 119.3 . . ?
N2 C1 C7 120.7(5) . . ?
N2 C1 C2 112.9(4) . . ?
C7 C1 C2 126.5(5) . . ?
C15 C9 C10 123.7(5) . . ?
C8 C9 C15 116.5(5) . . ?
C8 C9 C10 119.5(5) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 122.9(5) . . ?
C42 C41 H41 118.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C14 C13 C12 114.6(5) . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C1 C7 C6 124.1(5) . . ?
C8 C7 C1 116.7(5) . . ?
C8 C7 C6 119.1(5) . . ?
C39 C38 C17 118.3(5) . . ?
C39 C38 C45 121.2(5) . . ?
C17 C38 C45 120.5(5) . . ?
C39 C40 C44 119.8(6) . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 C44 121.5(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 C13 113.5(5) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.0(5) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N1 C2 C1 115.1(4) . . ?
N1 C2 C3 126.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C57 C52 C45 117.5(5) . . ?
C53 C52 C57 118.1(6) . . ?
C53 C52 C45 124.3(5) . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C26 C25 H25 106.1 . . ?
C26 C25 C18 111.0(5) . . ?
C32 C25 H25 106.1 . . ?
C32 C25 C26 115.4(4) . . ?
C32 C25 C18 111.5(5) . . ?
C18 C25 H25 106.1 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.3(5) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C31 C26 C25 117.9(5) . . ?
C27 C26 C25 123.5(5) . . ?
C27 C26 C31 118.6(6) . . ?
C37 C32 C25 119.3(5) . . ?
C37 C32 C33 117.9(5) . . ?
C33 C32 C25 122.8(5) . . ?
C36 C35 F4 118.5(6) . . ?
C36 C35 C34 123.4(6) . . ?
C34 C35 F4 118.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F2 C55 C54 118.1(6) . . ?
C56 C55 F2 119.7(6) . . ?
C56 C55 C54 122.2(6) . . ?
C38 C17 N1 120.5(5) . . ?
C38 C17 C42 121.0(5) . . ?
C42 C17 N1 118.2(5) . . ?
C51 C46 C45 119.6(5) . . ?
C51 C46 C47 118.2(6) . . ?
C47 C46 C45 122.1(5) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(6) . . ?
C56 C57 H57 119.9 . . ?
C41 C42 C17 117.2(5) . . ?
C41 C42 C43 121.1(5) . . ?
C17 C42 C43 121.5(5) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 C9 123.5(5) . . ?
C7 C8 H8 118.3 . . ?
C19 C18 C25 120.9(5) . . ?
C19 C18 C16 119.1(5) . . ?
C16 C18 C25 120.0(5) . . ?
C22 C16 N3 118.8(5) . . ?
C18 C16 N3 120.8(5) . . ?
C18 C16 C22 120.2(5) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C12 C11 C10 113.8(6) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C45 C52 109.9(4) . . ?
C38 C45 H45 105.8 . . ?
C52 C45 H45 105.8 . . ?
C46 C45 C38 114.7(5) . . ?
C46 C45 C52 113.9(5) . . ?
C46 C45 H45 105.8 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(6) . . ?
C48 C47 H47 119.5 . . ?
C52 C53 H53 118.9 . . ?
C52 C53 C54 122.2(6) . . ?
C54 C53 H53 118.9 . . ?
C37 C36 H36 121.0 . . ?
C35 C36 C37 118.0(6) . . ?
C35 C36 H36 121.0 . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.8(6) . . ?
C27 C28 H28 120.6 . . ?
C48 C49 F1 118.4(7) . . ?
C50 C49 F1 118.4(7) . . ?
C50 C49 C48 123.2(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C55 C54 C53 117.3(6) . . ?
C55 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.5(6) . . ?
C49 C48 H48 120.7 . . ?
C35 C34 C33 118.3(6) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C55 C56 C57 119.8(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C7 C6 C5 112.7(5) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.3(5) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C26 C27 C28 120.7(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 C6 113.9(6) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C51 C50 H50 120.8 . . ?
C49 C50 C51 118.4(6) . . ?
C49 C50 H50 120.8 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_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 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.656
#==END
####################################################################### 
# 
# 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_Fe5
_database_code_depnum_ccdc_archive 'CCDC 2082432'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H51 Cl2 F4 Fe N3, C H2 Cl2'
_chemical_formula_sum            'C58 H53 Cl4 F4 Fe N3'
_chemical_formula_weight         1065.68
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Fe Cl 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'
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'

_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                   20.1017(5)
_cell_length_b                   15.0497(3)
_cell_length_c                   18.8974(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.144(3)
_cell_angle_gamma                90
_cell_volume                     5087.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11630
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      73.5050
_cell_measurement_theta_min      2.5010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.447
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_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 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -11.00   0.50    0.05    --  -46.95  63.00 176.00   50
  2  ω     -8.00  25.00   0.50    0.05    --  -46.95  63.00 176.00   66
  3  ω    -25.00  61.00   0.50    0.05    --   46.95 -63.00  40.00  172
  4  ω     40.00 115.00   0.50    0.05    --   46.95  63.00 176.00  150
  5  ω    -65.00 -32.00   0.50    0.40    --  -99.00  63.00 176.00   66
  6  ω   -149.00-124.00   0.50    0.40    --  -99.00 -63.00  40.00   50
  7  ω     99.00 155.00   0.50    0.40    --  103.25  63.00 176.00  112
  8  ω     33.00  71.00   0.50    0.40    --  103.25 -63.00  40.00   76
  9  ω    -22.00  23.00   0.50    0.05    --  -46.95  19.00-180.00   90
 10  ω    -99.00 -74.00   0.50    0.05    --  -46.95 -63.00  40.00   50
 11  ω   -118.00 -77.00   0.50    0.05    --  -46.95-125.00-180.00   82
 12  ω   -108.00 -78.00   0.50    0.40    --  -99.00 -77.00 120.00   60
 13  ω    -61.00 -34.00   0.50    0.40    --  -99.00  61.00   0.00   54
 14  ω   -155.00-130.00   0.50    0.40    --  -99.00 -77.00 120.00   50
 15  ω    -93.00 -28.00   0.50    0.40    --  -99.00  77.00-180.00  130
 16  ω    -52.00 -27.00   0.50    0.40    --  -99.00  61.00  30.00   50
 17  ω    -60.00 -34.00   0.50    0.40    --  -99.00  61.00 -60.00   52
 18  ω     46.00 108.00   0.50    0.40    --  103.25 -77.00 -60.00  124
 19  ω     31.00 101.00   0.50    0.40    --  103.25 -77.00  30.00  140
 20  ω     87.00 169.00   0.50    0.40    --  103.25  61.00 -60.00  164
 21  ω    110.00 168.00   0.50    0.40    --  103.25  45.00 120.00  116
 22  ω     31.00  75.00   0.50    0.40    --  103.25 -61.00 -30.00   88
 23  ω     96.00 164.00   0.50    0.40    --  103.25  61.00  90.00  136
 24  ω    114.00 167.00   0.50    0.40    --  103.25  77.00  60.00  106
 25  ω    129.00 158.00   0.50    0.40    --  103.25  30.00-120.00   58
 26  ω     92.00 122.00   0.50    0.40    --  103.25  30.00-120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0837324000
_diffrn_orient_matrix_UB_12      -0.0240539000
_diffrn_orient_matrix_UB_13      -0.0433934000
_diffrn_orient_matrix_UB_21      -0.0122926000
_diffrn_orient_matrix_UB_22      0.0713387000
_diffrn_orient_matrix_UB_23      -0.0632927000
_diffrn_orient_matrix_UB_31      0.0160660000
_diffrn_orient_matrix_UB_32      -0.0692221000
_diffrn_orient_matrix_UB_33      -0.0501778000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8588
_reflns_number_total             10213
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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         1.550
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.036
_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)+(0.1107P)²+13.1141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C25(H25), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C12(H12A,
 H12B), C10(H10A,H10B), C11(H11A,H11B), C58(H58A,H58B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C33(H33), C28(H28), C27(H27), C37(H37), C34(H34),
 C31(H31), C8(H8), C30(H30), C36(H36), C53(H53), C57(H57), C50(H50), C54(H54),
 C56(H56), C47(H47), C39(H39), C41(H41), C51(H51), C48(H48)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C43(H43A,H43B,
 H43C)
;
_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 0.69467(3) 0.21258(4) 0.45009(3) 0.02619(18) Uani 1 1 d . . . . .
Cl2 Cl 0.69460(6) 0.10729(7) 0.53930(6) 0.0396(3) Uani 1 1 d . . . . .
Cl1 Cl 0.69681(7) 0.34626(8) 0.50961(7) 0.0431(3) Uani 1 1 d . . . . .
Cl3 Cl 0.20037(11) 0.55189(13) 0.61693(12) 0.0818(5) Uani 1 1 d . . . . .
Cl4 Cl 0.36211(12) 0.56005(13) 0.71018(13) 0.0869(5) Uani 1 1 d . . . . .
F1 F 1.1006(2) 0.2862(2) 1.03232(17) 0.0574(8) Uani 1 1 d . . . . .
F2 F 1.32714(16) 0.0213(2) 0.7483(2) 0.0623(9) Uani 1 1 d . . . . .
N1 N 0.81358(17) 0.1973(2) 0.47366(18) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.69640(19) 0.2067(2) 0.33652(19) 0.0266(7) Uani 1 1 d . . . . .
F4 F 0.06343(19) 0.0970(3) 0.1315(2) 0.0722(10) Uani 1 1 d . . . . .
N3 N 0.57746(19) 0.1977(2) 0.3567(2) 0.0304(7) Uani 1 1 d . . . . .
C17 C 0.8739(2) 0.1706(3) 0.5487(2) 0.0251(8) Uani 1 1 d . . . . .
C22 C 0.9180(2) 0.2339(3) 0.6041(2) 0.0273(8) Uani 1 1 d . . . . .
C18 C 0.8877(2) 0.0792(3) 0.5618(2) 0.0270(8) Uani 1 1 d . . . . .
C19 C 0.9466(2) 0.0525(3) 0.6333(2) 0.0280(8) Uani 1 1 d . . . . .
H19 H 0.955938 -0.007894 0.643221 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8281(2) 0.2083(3) 0.4144(2) 0.0259(8) Uani 1 1 d . . . . .
C1 C 0.7619(2) 0.2218(3) 0.3352(2) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.9771(2) 0.2030(3) 0.6749(2) 0.0279(8) Uani 1 1 d . . . . .
H21 H 1.007365 0.244062 0.712613 0.033 Uiso 1 1 calc R . . . .
C26 C 1.0706(2) 0.1333(3) 0.8398(2) 0.0296(8) Uani 1 1 d . . . . .
C20 C 0.9919(2) 0.1129(3) 0.6906(2) 0.0269(8) Uani 1 1 d . . . . .
C25 C 1.0569(2) 0.0783(3) 0.7669(2) 0.0283(8) Uani 1 1 d . . . . .
H25 H 1.042044 0.019175 0.776079 0.034 Uiso 1 1 calc R . . . .
C32 C 1.1295(2) 0.0652(3) 0.7600(2) 0.0274(8) Uani 1 1 d . . . . .
C14 C 0.5649(2) 0.1930(3) 0.2841(2) 0.0312(9) Uani 1 1 d . . . . .
C33 C 1.1397(2) 0.0970(3) 0.6968(2) 0.0316(9) Uani 1 1 d . . . . .
H33 H 1.101429 0.128431 0.656314 0.038 Uiso 1 1 calc R . . . .
C28 C 1.1187(2) 0.2654(3) 0.9192(3) 0.0374(10) Uani 1 1 d . . . . .
H28 H 1.143032 0.319833 0.928400 0.045 Uiso 1 1 calc R . . . .
F3 F 0.2965(3) 0.3575(4) 0.6463(3) 0.0976(15) Uani 1 1 d . . . . .
C3 C 0.9049(2) 0.1999(3) 0.4197(3) 0.0352(9) Uani 1 1 d . . . . .
H3A H 0.938325 0.173822 0.470531 0.042 Uiso 1 1 calc R . . . .
H3B H 0.923563 0.258760 0.417442 0.042 Uiso 1 1 calc R . . . .
C29 C 1.0916(3) 0.2345(3) 0.9694(3) 0.0401(11) Uani 1 1 d . . . . .
C27 C 1.1089(2) 0.2136(3) 0.8548(3) 0.0347(9) Uani 1 1 d . . . . .
H27 H 1.128181 0.232752 0.821012 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7645(2) 0.2436(3) 0.2647(2) 0.0335(9) Uani 1 1 d . . . . .
C23 C 0.9026(3) 0.3313(3) 0.5869(3) 0.0362(9) Uani 1 1 d . . . . .
H23A H 0.913824 0.348058 0.544442 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.933313 0.364992 0.633648 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.850883 0.343131 0.571490 0.054 Uiso 1 1 calc GR . . . .
C46 C 0.3175(2) 0.2043(4) 0.4799(3) 0.0425(11) Uani 1 1 d . . . . .
C15 C 0.6317(2) 0.2092(3) 0.2702(2) 0.0311(9) Uani 1 1 d . . . . .
C24 C 0.8425(3) 0.0128(3) 0.4991(3) 0.0364(9) Uani 1 1 d . . . . .
H24A H 0.790478 0.020662 0.484494 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.857664 -0.046160 0.519404 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.850519 0.021471 0.453205 0.055 Uiso 1 1 calc GR . . . .
C37 C 1.1881(2) 0.0184(3) 0.8199(3) 0.0346(9) Uani 1 1 d . . . . .
H37 H 1.182164 -0.003026 0.862891 0.041 Uiso 1 1 calc R . . . .
C34 C 1.2061(2) 0.0826(3) 0.6931(3) 0.0354(9) Uani 1 1 d . . . . .
H34 H 1.212667 0.104379 0.650581 0.043 Uiso 1 1 calc R . . . .
C31 C 1.0453(3) 0.1036(3) 0.8927(3) 0.0365(9) Uani 1 1 d . . . . .
H31 H 1.020869 0.049236 0.884231 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6966(3) 0.2447(3) 0.1958(3) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.696726 0.257459 0.147687 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2534(3) 0.1358(4) 0.3411(3) 0.0451(12) Uani 1 1 d . . . . .
C35 C 1.2619(2) 0.0360(3) 0.7528(3) 0.0419(11) Uani 1 1 d . . . . .
C30 C 1.0562(3) 0.1548(4) 0.9586(3) 0.0458(12) Uani 1 1 d . . . . .
H30 H 1.039694 0.134918 0.994488 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5146(2) 0.1856(4) 0.3743(3) 0.0377(10) Uani 1 1 d . . . . .
C13 C 0.4910(2) 0.1680(4) 0.2147(3) 0.0440(11) Uani 1 1 d . . . . .
H13A H 0.466481 0.221414 0.185886 0.053 Uiso 1 1 calc R . . . .
H13B H 0.459041 0.141359 0.234880 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8356(3) 0.2700(4) 0.2608(3) 0.0452(12) Uani 1 1 d . . . . .
H6A H 0.822259 0.292110 0.207786 0.054 Uiso 1 1 calc R . . . .
H6B H 0.858838 0.318515 0.297749 0.054 Uiso 1 1 calc R . . . .
C36 C 1.2546(3) 0.0029(3) 0.8171(3) 0.0434(11) Uani 1 1 d . . . . .
H36 H 1.293194 -0.028669 0.857112 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8924(3) 0.1964(4) 0.2797(3) 0.0442(11) Uani 1 1 d . . . . .
H5A H 0.939454 0.222104 0.287238 0.053 Uiso 1 1 calc R . . . .
H5B H 0.875501 0.156433 0.234490 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6286(3) 0.2276(3) 0.1957(2) 0.0388(10) Uani 1 1 d . . . . .
C53 C 0.2370(3) 0.1872(3) 0.2754(3) 0.0465(12) Uani 1 1 d . . . . .
H53 H 0.269341 0.232736 0.278074 0.056 Uiso 1 1 calc R . . . .
C4 C 0.9057(3) 0.1431(3) 0.3532(3) 0.0414(10) Uani 1 1 d . . . . .
H4A H 0.953651 0.113374 0.372923 0.050 Uiso 1 1 calc R . . . .
H4B H 0.867397 0.097777 0.338516 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2041(3) 0.0672(4) 0.3351(3) 0.0512(14) Uani 1 1 d . . . . .
H57 H 0.214410 0.030843 0.378694 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4764(2) 0.2599(4) 0.3784(3) 0.0457(12) Uani 1 1 d . . . . .
C12 C 0.4998(3) 0.1034(4) 0.1578(3) 0.0519(13) Uani 1 1 d . . . . .
H12A H 0.541606 0.064306 0.188094 0.062 Uiso 1 1 calc R . . . .
H12B H 0.455197 0.067032 0.133113 0.062 Uiso 1 1 calc R . . . .
C42 C 0.4947(3) 0.0999(4) 0.3865(3) 0.0507(13) Uani 1 1 d . . . . .
C40 C 0.3959(3) 0.1571(4) 0.4071(3) 0.0501(12) Uani 1 1 d . U . . .
C49 C 0.3020(3) 0.3048(5) 0.5902(3) 0.0551(15) Uani 1 1 d . . . . .
C50 C 0.3218(3) 0.2205(5) 0.6117(3) 0.0569(15) Uani 1 1 d . . . . .
H50 H 0.329894 0.198442 0.661007 0.068 Uiso 1 1 calc R . . . .
C54 C 0.1738(3) 0.1726(4) 0.2060(3) 0.0486(12) Uani 1 1 d . . . . .
H54 H 0.163141 0.207772 0.161620 0.058 Uiso 1 1 calc R . . . .
C56 C 0.1400(3) 0.0535(4) 0.2643(4) 0.0561(14) Uani 1 1 d . . . . .
H56 H 0.106552 0.008422 0.259546 0.067 Uiso 1 1 calc R . . . .
C55 C 0.1277(3) 0.1076(4) 0.2025(3) 0.0517(13) Uani 1 1 d . . . . .
C47 C 0.2962(3) 0.2894(4) 0.4643(4) 0.0555(14) Uani 1 1 d . . . . .
H47 H 0.285520 0.313139 0.414791 0.067 Uiso 1 1 calc R . . . .
C39 C 0.4134(3) 0.2409(4) 0.3963(3) 0.0486(11) Uani 1 1 d . U . . .
H39 H 0.385260 0.287873 0.400296 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5573(3) 0.2337(5) 0.1188(3) 0.0608(16) Uani 1 1 d . . . . .
H10A H 0.569593 0.252543 0.077087 0.073 Uiso 1 1 calc R . . . .
H10B H 0.525857 0.279213 0.124375 0.073 Uiso 1 1 calc R . . . .
C45 C 0.3265(3) 0.1390(4) 0.4212(3) 0.0455(11) Uani 1 1 d . . . . .
H45 H 0.333289 0.079595 0.444840 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4348(3) 0.0872(4) 0.4032(3) 0.0515(13) Uani 1 1 d . . . . .
H41 H 0.421949 0.030234 0.411533 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5128(3) 0.1477(5) 0.0930(3) 0.0659(18) Uani 1 1 d . . . . .
H11A H 0.464729 0.160102 0.048081 0.079 Uiso 1 1 calc R . . . .
H11B H 0.539122 0.106425 0.075178 0.079 Uiso 1 1 calc R . . . .
C51 C 0.3296(3) 0.1654(4) 0.5525(4) 0.0599(15) Uani 1 1 d . . . . .
H51 H 0.342464 0.105730 0.562479 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2900(3) 0.3411(5) 0.5193(4) 0.0626(15) Uani 1 1 d . . . . .
H48 H 0.277705 0.400926 0.508969 0.075 Uiso 1 1 calc R . . . .
C44 C 0.4963(3) 0.3493(4) 0.3640(4) 0.0645(16) Uani 1 1 d . . . . .
H44A H 0.546574 0.362647 0.402516 0.097 Uiso 1 1 calc GR . . . .
H44B H 0.462710 0.391759 0.368345 0.097 Uiso 1 1 calc GR . . . .
H44C H 0.492555 0.352068 0.311521 0.097 Uiso 1 1 calc GR . . . .
C43 C 0.5349(3) 0.0188(4) 0.3791(4) 0.0638(16) Uani 1 1 d . . . . .
H43A H 0.525244 0.011885 0.324701 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.517445 -0.032742 0.395510 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.587663 0.025634 0.412187 0.096 Uiso 1 1 calc GR . . . .
C58 C 0.2790(4) 0.5333(4) 0.7112(4) 0.0704(18) Uani 1 1 d . . . . .
H58A H 0.273739 0.568948 0.751138 0.085 Uiso 1 1 calc R . . . .
H58B H 0.280125 0.471344 0.725747 0.085 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 Cl2 2.3140(12) . ?
Fe1 Cl1 2.2958(13) . ?
Fe1 N1 2.235(3) . ?
Fe1 N2 2.164(3) . ?
Fe1 N3 2.218(3) . ?
Cl3 C58 1.783(7) . ?
Cl4 C58 1.727(8) . ?
F1 C29 1.362(5) . ?
F2 C35 1.371(5) . ?
N1 C17 1.441(5) . ?
N1 C2 1.291(5) . ?
N2 C1 1.348(5) . ?
N2 C15 1.332(5) . ?
F4 C55 1.383(6) . ?
N3 C14 1.279(5) . ?
N3 C16 1.456(5) . ?
C17 C22 1.394(6) . ?
C17 C18 1.402(6) . ?
C22 C21 1.404(6) . ?
C22 C23 1.502(6) . ?
C18 C19 1.389(6) . ?
C18 C24 1.499(6) . ?
C19 C20 1.389(6) . ?
C2 C1 1.494(5) . ?
C2 C3 1.505(5) . ?
C1 C7 1.397(5) . ?
C21 C20 1.390(6) . ?
C26 C25 1.520(6) . ?
C26 C27 1.392(6) . ?
C26 C31 1.388(6) . ?
C20 C25 1.529(5) . ?
C25 C32 1.535(5) . ?
C32 C33 1.385(6) . ?
C32 C37 1.397(6) . ?
C14 C15 1.502(6) . ?
C14 C13 1.514(6) . ?
C33 C34 1.385(6) . ?
C28 C29 1.371(7) . ?
C28 C27 1.383(6) . ?
F3 C49 1.369(7) . ?
C3 C4 1.526(6) . ?
C29 C30 1.362(8) . ?
C7 C8 1.392(6) . ?
C7 C6 1.516(6) . ?
C46 C47 1.340(8) . ?
C46 C45 1.554(7) . ?
C46 C51 1.406(8) . ?
C15 C9 1.408(6) . ?
C37 C36 1.383(6) . ?
C34 C35 1.367(7) . ?
C31 C30 1.393(7) . ?
C8 C9 1.391(7) . ?
C52 C53 1.369(7) . ?
C52 C57 1.400(8) . ?
C52 C45 1.557(7) . ?
C35 C36 1.380(7) . ?
C16 C38 1.379(7) . ?
C16 C42 1.401(8) . ?
C13 C12 1.518(7) . ?
C6 C5 1.513(8) . ?
C5 C4 1.519(7) . ?
C9 C10 1.508(7) . ?
C53 C54 1.364(8) . ?
C57 C56 1.386(8) . ?
C38 C39 1.480(7) . ?
C38 C44 1.464(9) . ?
C12 C11 1.518(8) . ?
C42 C41 1.388(7) . ?
C42 C43 1.506(9) . ?
C40 C39 1.349(8) . ?
C40 C45 1.558(7) . ?
C40 C41 1.334(8) . ?
C49 C50 1.336(9) . ?
C49 C48 1.363(9) . ?
C50 C51 1.459(9) . ?
C54 C55 1.329(8) . ?
C56 C55 1.351(9) . ?
C47 C48 1.349(9) . ?
C10 C11 1.522(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
Cl1 Fe1 Cl2 104.44(5) . . ?
N1 Fe1 Cl2 98.09(9) . . ?
N1 Fe1 Cl1 102.31(9) . . ?
N2 Fe1 Cl2 134.43(10) . . ?
N2 Fe1 Cl1 121.11(10) . . ?
N2 Fe1 N1 72.17(12) . . ?
N2 Fe1 N3 72.46(12) . . ?
N3 Fe1 Cl2 99.04(10) . . ?
N3 Fe1 Cl1 104.69(10) . . ?
N3 Fe1 N1 143.08(12) . . ?
C17 N1 Fe1 124.6(2) . . ?
C2 N1 Fe1 117.3(3) . . ?
C2 N1 C17 117.9(3) . . ?
C1 N2 Fe1 118.0(3) . . ?
C15 N2 Fe1 118.8(3) . . ?
C15 N2 C1 121.3(3) . . ?
C14 N3 Fe1 118.5(3) . . ?
C14 N3 C16 118.1(3) . . ?
C16 N3 Fe1 123.2(3) . . ?
C22 C17 N1 120.6(3) . . ?
C22 C17 C18 122.1(4) . . ?
C18 C17 N1 117.3(3) . . ?
C17 C22 C21 117.4(4) . . ?
C17 C22 C23 120.5(4) . . ?
C21 C22 C23 122.1(4) . . ?
C17 C18 C24 121.0(4) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C24 121.1(4) . . ?
C20 C19 C18 122.3(4) . . ?
N1 C2 C1 115.8(3) . . ?
N1 C2 C3 124.2(4) . . ?
C1 C2 C3 119.7(3) . . ?
N2 C1 C2 113.0(3) . . ?
N2 C1 C7 121.3(4) . . ?
C7 C1 C2 125.7(4) . . ?
C20 C21 C22 122.2(4) . . ?
C27 C26 C25 120.8(4) . . ?
C31 C26 C25 120.3(4) . . ?
C31 C26 C27 118.9(4) . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 C25 119.1(4) . . ?
C21 C20 C25 122.7(4) . . ?
C26 C25 C20 113.1(3) . . ?
C26 C25 C32 111.2(3) . . ?
C20 C25 C32 113.6(3) . . ?
C33 C32 C25 123.3(4) . . ?
C33 C32 C37 118.1(4) . . ?
C37 C32 C25 118.5(3) . . ?
N3 C14 C15 115.1(4) . . ?
N3 C14 C13 125.3(4) . . ?
C15 C14 C13 119.5(4) . . ?
C32 C33 C34 121.0(4) . . ?
C29 C28 C27 118.5(5) . . ?
C2 C3 C4 112.8(4) . . ?
F1 C29 C28 118.2(5) . . ?
C30 C29 F1 119.1(4) . . ?
C30 C29 C28 122.7(4) . . ?
C28 C27 C26 120.8(4) . . ?
C1 C7 C6 123.6(4) . . ?
C8 C7 C1 116.6(4) . . ?
C8 C7 C6 119.7(4) . . ?
C47 C46 C45 125.3(5) . . ?
C47 C46 C51 120.6(5) . . ?
C51 C46 C45 114.1(5) . . ?
N2 C15 C14 113.4(3) . . ?
N2 C15 C9 121.7(4) . . ?
C9 C15 C14 124.8(4) . . ?
C36 C37 C32 121.7(4) . . ?
C35 C34 C33 118.9(4) . . ?
C26 C31 C30 120.4(5) . . ?
C9 C8 C7 122.9(4) . . ?
C53 C52 C57 118.3(5) . . ?
C53 C52 C45 126.6(5) . . ?
C57 C52 C45 114.8(5) . . ?
F2 C35 C36 119.0(4) . . ?
C34 C35 F2 118.6(4) . . ?
C34 C35 C36 122.4(4) . . ?
C29 C30 C31 118.6(4) . . ?
C38 C16 N3 118.4(5) . . ?
C38 C16 C42 121.8(4) . . ?
C42 C16 N3 119.8(4) . . ?
C14 C13 C12 112.7(4) . . ?
C5 C6 C7 115.0(4) . . ?
C35 C36 C37 117.8(4) . . ?
C6 C5 C4 113.6(4) . . ?
C15 C9 C10 124.4(4) . . ?
C8 C9 C15 116.1(4) . . ?
C8 C9 C10 119.4(4) . . ?
C54 C53 C52 121.0(5) . . ?
C5 C4 C3 113.2(4) . . ?
C56 C57 C52 120.0(5) . . ?
C16 C38 C39 114.4(5) . . ?
C16 C38 C44 121.9(5) . . ?
C44 C38 C39 123.7(5) . . ?
C11 C12 C13 114.2(5) . . ?
C16 C42 C43 121.6(4) . . ?
C41 C42 C16 120.5(6) . . ?
C41 C42 C43 117.9(5) . . ?
C39 C40 C45 120.4(5) . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 C45 117.7(5) . . ?
C50 C49 F3 115.6(6) . . ?
C50 C49 C48 125.1(6) . . ?
C48 C49 F3 119.2(6) . . ?
C49 C50 C51 115.2(5) . . ?
C55 C54 C53 119.2(5) . . ?
C55 C56 C57 117.9(5) . . ?
C54 C55 F4 117.0(5) . . ?
C54 C55 C56 123.5(5) . . ?
C56 C55 F4 119.5(5) . . ?
C46 C47 C48 120.9(6) . . ?
C40 C39 C38 121.7(5) . . ?
C9 C10 C11 114.7(5) . . ?
C46 C45 C52 110.4(4) . . ?
C46 C45 C40 114.6(4) . . ?
C52 C45 C40 111.1(4) . . ?
C40 C41 C42 119.7(6) . . ?
C12 C11 C10 114.0(4) . . ?
C46 C51 C50 118.8(6) . . ?
C47 C48 C49 119.2(6) . . ?
Cl4 C58 Cl3 111.9(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.610
