# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2160182'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_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         'C53 H46 Cl2 F5 Fe N3, C H2 Cl2'
_chemical_formula_sum            'C54 H48 Cl4 F5 Fe N3'
_chemical_formula_weight         1031.60
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.8077(5)
_cell_length_b                   15.7660(6)
_cell_length_c                   24.8093(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5009.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7296
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      26.1270
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33959
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.720
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   0.50   20.00    --    5.00  45.00 150.00   52
  2  ω     18.00  54.00   0.50   20.00    --  -14.80  45.00  90.00   72
  3  ω    -43.00  74.00   0.50   20.00    --  -14.80  45.00 150.00  234
  4  ω    -81.00   2.00   0.50   20.00    --  -14.80  45.00  90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048464000
_diffrn_orient_matrix_UB_12      -0.0375672000
_diffrn_orient_matrix_UB_13      0.0155194000
_diffrn_orient_matrix_UB_21      -0.0068866000
_diffrn_orient_matrix_UB_22      0.0238997000
_diffrn_orient_matrix_UB_23      0.0239803000
_diffrn_orient_matrix_UB_31      -0.0547209000
_diffrn_orient_matrix_UB_32      -0.0063662000
_diffrn_orient_matrix_UB_33      -0.0015420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.762
_reflns_number_gt                8028
_reflns_number_total             13013
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1201
_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:
 C41(H41), C16(H16), C28(H28), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C26(H26), C14(H14), C52(H52), C44(H44), C40(H40), C5(H5), C47(H47),
 C53(H53), C24(H24), C13(H13), C34(H34), C46(H46), C4(H4), C33(H33), C12(H12),
 C39(H39), C49(H49), C43(H43), C50(H50), C36(H36), C30(H30), C31(H31), C37(H37)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C)
;
_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 0.92435(5) 0.64279(3) 0.74437(2) 0.02809(15) Uani 1 1 d . . . . .
Cl2 Cl 1.03708(8) 0.67551(7) 0.67433(4) 0.0355(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86482(9) 0.75619(7) 0.79103(5) 0.0445(3) Uani 1 1 d . . . . .
Cl4 Cl 0.94988(16) 0.13407(13) 0.38233(11) 0.1196(8) Uani 1 1 d . . . . .
Cl3 Cl 0.8237(2) 0.26003(15) 0.43468(9) 0.1264(9) Uani 1 1 d . . . . .
F1 F 0.60278(19) 0.70477(16) 0.76276(10) 0.0417(6) Uani 1 1 d . . . . .
F4 F 0.9218(3) 0.91643(19) 0.43609(11) 0.0602(8) Uani 1 1 d . . . . .
F5 F 0.6889(3) 0.35593(17) 0.53127(13) 0.0673(9) Uani 1 1 d . . . . .
F2 F 0.1105(2) 0.9541(2) 0.61804(13) 0.0733(10) Uani 1 1 d . . . . .
N3 N 0.7631(3) 0.6278(2) 0.70407(13) 0.0261(7) Uani 1 1 d . . . . .
N1 N 1.0560(3) 0.57892(19) 0.79047(13) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.8837(3) 0.51449(19) 0.74908(14) 0.0280(7) Uani 1 1 d . . . . .
F3 F 0.6762(3) 1.0132(3) 0.41620(14) 0.0977(13) Uani 1 1 d . . . . .
C8 C 0.7224(3) 0.5537(3) 0.70766(16) 0.0295(9) Uani 1 1 d . . . . .
C6 C 0.7729(4) 0.4004(3) 0.72429(19) 0.0387(11) Uani 1 1 d . . . . .
H6 H 0.710518 0.381551 0.709254 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7942(3) 0.4863(3) 0.72777(16) 0.0302(10) Uani 1 1 d . . . . .
C22 C 0.7036(3) 0.6975(2) 0.68324(17) 0.0294(10) Uani 1 1 d . . . . .
C35 C 0.5829(4) 0.9495(3) 0.56950(18) 0.0362(10) Uani 1 1 d . . . . .
C48 C 0.7738(4) 0.5959(3) 0.58040(17) 0.0316(10) Uani 1 1 d . . . . .
C23 C 0.6267(3) 0.7377(3) 0.71339(17) 0.0327(10) Uani 1 1 d . . . . .
C41 C 0.8075(3) 0.6838(3) 0.59757(17) 0.0301(10) Uani 1 1 d . . . . .
H41 H 0.868787 0.675972 0.620674 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6742(3) 0.8014(3) 0.61454(18) 0.0325(10) Uani 1 1 d . . . . .
H26 H 0.690352 0.823324 0.580767 0.039 Uiso 1 1 calc R . . . .
C11 C 1.1300(3) 0.6651(3) 0.86211(17) 0.0316(10) Uani 1 1 d . . . . .
C10 C 1.1453(3) 0.6227(2) 0.81306(17) 0.0290(10) Uani 1 1 d . . . . .
C25 C 0.5987(3) 0.8422(2) 0.64599(17) 0.0327(10) Uani 1 1 d . . . . .
C2 C 1.0484(3) 0.4977(2) 0.79434(17) 0.0306(10) Uani 1 1 d . . . . .
C14 C 1.3232(4) 0.6698(3) 0.8094(2) 0.0398(11) Uani 1 1 d . . . . .
H14 H 1.387643 0.671924 0.792209 0.048 Uiso 1 1 calc R . . . .
C52 C 0.6434(4) 0.4976(3) 0.5460(2) 0.0455(13) Uani 1 1 d . . . . .
H52 H 0.575759 0.486371 0.534306 0.055 Uiso 1 1 calc R . . . .
C44 C 0.8146(4) 0.8042(3) 0.46392(19) 0.0429(12) Uani 1 1 d . . . . .
H44 H 0.776677 0.808323 0.432065 0.051 Uiso 1 1 calc R . . . .
C3 C 0.9546(3) 0.4596(2) 0.76875(17) 0.0319(10) Uani 1 1 d . . . . .
C40 C 0.5501(4) 0.9034(3) 0.52539(19) 0.0446(12) Uani 1 1 d . . . . .
H40 H 0.505243 0.857716 0.530532 0.054 Uiso 1 1 calc R . . . .
C45 C 0.8972(4) 0.8562(3) 0.47341(18) 0.0403(11) Uani 1 1 d . . . . .
C5 C 0.8449(4) 0.3433(3) 0.7433(2) 0.0435(12) Uani 1 1 d . . . . .
H5 H 0.832359 0.285299 0.740805 0.052 Uiso 1 1 calc R . . . .
C51 C 0.7177(5) 0.4359(3) 0.5476(2) 0.0493(13) Uani 1 1 d . . . . .
C42 C 0.8431(3) 0.7397(3) 0.55093(17) 0.0298(9) Uani 1 1 d . . . . .
C27 C 0.7257(3) 0.7289(2) 0.63231(16) 0.0286(9) Uani 1 1 d . . . . .
C47 C 0.9285(4) 0.7924(2) 0.55838(17) 0.0336(10) Uani 1 1 d . . . . .
H47 H 0.967635 0.788098 0.589830 0.040 Uiso 1 1 calc R . . . .
C53 C 0.6735(4) 0.5788(3) 0.56266(18) 0.0375(11) Uani 1 1 d . . . . .
H53 H 0.624711 0.622460 0.561834 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5759(3) 0.8092(3) 0.69620(17) 0.0334(10) Uani 1 1 d . . . . .
H24 H 0.526430 0.835169 0.718118 0.040 Uiso 1 1 calc R . . . .
C16 C 1.0290(4) 0.6604(3) 0.89290(19) 0.0399(11) Uani 1 1 d . . . . .
H16 H 0.974198 0.643047 0.867624 0.048 Uiso 1 1 calc R . . . .
C13 C 1.3103(4) 0.7116(3) 0.8576(2) 0.0439(12) Uani 1 1 d . . . . .
H13 H 1.366020 0.740986 0.872743 0.053 Uiso 1 1 calc R . . . .
C29 C 0.4306(4) 0.9296(3) 0.63089(18) 0.0389(11) Uani 1 1 d . . . . .
C34 C 0.3664(4) 0.8596(3) 0.62661(19) 0.0442(12) Uani 1 1 d . . . . .
H34 H 0.396486 0.805956 0.625739 0.053 Uiso 1 1 calc R . . . .
C46 C 0.9562(4) 0.8514(3) 0.51963(17) 0.0400(11) Uani 1 1 d . . . . .
H46 H 1.013341 0.886846 0.524709 0.048 Uiso 1 1 calc R . . . .
C28 C 0.5494(4) 0.9255(3) 0.62684(18) 0.0374(11) Uani 1 1 d . . . . .
H28 H 0.576415 0.970020 0.650595 0.045 Uiso 1 1 calc R . . . .
C15 C 1.2411(3) 0.6239(3) 0.78543(18) 0.0313(10) Uani 1 1 d . . . . .
C32 C 0.2163(4) 0.9466(4) 0.6235(2) 0.0504(14) Uani 1 1 d . . . . .
C4 C 0.9368(4) 0.3729(2) 0.76640(19) 0.0389(11) Uani 1 1 d . . . . .
H4 H 0.985795 0.335001 0.780099 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2578(4) 0.8666(4) 0.6235(2) 0.0527(14) Uani 1 1 d . . . . .
H33 H 0.215356 0.818790 0.621580 0.063 Uiso 1 1 calc R . . . .
C9 C 0.6133(3) 0.5290(3) 0.6930(2) 0.0450(12) Uani 1 1 d . . . . .
H9A H 0.574521 0.578726 0.683154 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.580517 0.502172 0.723359 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.614881 0.490268 0.663185 0.067 Uiso 1 1 calc GR . . . .
C12 C 1.2148(4) 0.7102(3) 0.8834(2) 0.0395(11) Uani 1 1 d . . . . .
H12 H 1.206613 0.739682 0.915615 0.047 Uiso 1 1 calc R . . . .
C1 C 1.1218(4) 0.4397(3) 0.8222(2) 0.0415(12) Uani 1 1 d . . . . .
H1A H 1.152743 0.401933 0.796390 0.062 Uiso 1 1 calc GR . . . .
H1B H 1.084620 0.407361 0.848774 0.062 Uiso 1 1 calc GR . . . .
H1C H 1.175602 0.472250 0.839480 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.5823(5) 0.9235(3) 0.4735(2) 0.0527(13) Uani 1 1 d . . . . .
H39 H 0.561556 0.890909 0.444195 0.063 Uiso 1 1 calc R . . . .
C49 C 0.8434(4) 0.5292(3) 0.5825(2) 0.0449(12) Uani 1 1 d . . . . .
H49 H 0.910540 0.538815 0.595412 0.054 Uiso 1 1 calc R . . . .
C43 C 0.7880(4) 0.7444(3) 0.50309(18) 0.0412(11) Uani 1 1 d . . . . .
H43 H 0.732739 0.707386 0.496953 0.049 Uiso 1 1 calc R . . . .
C17 C 0.9959(4) 0.7451(3) 0.9178(2) 0.0577(15) Uani 1 1 d . . . . .
H17A H 1.042260 0.759117 0.946886 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.925890 0.740556 0.931245 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.998978 0.788759 0.890862 0.087 Uiso 1 1 calc GR . . . .
C20 C 1.3329(4) 0.5031(3) 0.7385(2) 0.0534(14) Uani 1 1 d . . . . .
H20A H 1.399004 0.522195 0.752122 0.080 Uiso 1 1 calc GR . . . .
H20B H 1.342782 0.476161 0.704220 0.080 Uiso 1 1 calc GR . . . .
H20C H 1.302778 0.463351 0.763381 0.080 Uiso 1 1 calc GR . . . .
C50 C 0.8160(5) 0.4485(3) 0.5660(2) 0.0553(14) Uani 1 1 d . . . . .
H50 H 0.863665 0.404048 0.567499 0.066 Uiso 1 1 calc R . . . .
C19 C 1.2595(4) 0.5792(3) 0.73196(18) 0.0383(11) Uani 1 1 d . . . . .
H19 H 1.192207 0.558649 0.718411 0.046 Uiso 1 1 calc R . . . .
C21 C 1.3061(4) 0.6396(4) 0.6902(2) 0.0536(14) Uani 1 1 d . . . . .
H21A H 1.262608 0.688956 0.687045 0.080 Uiso 1 1 calc GR . . . .
H21B H 1.310123 0.611491 0.655937 0.080 Uiso 1 1 calc GR . . . .
H21C H 1.374848 0.656322 0.701376 0.080 Uiso 1 1 calc GR . . . .
C18 C 1.0362(5) 0.5924(4) 0.9371(2) 0.0587(15) Uani 1 1 d . . . . .
H18A H 1.063968 0.541083 0.921988 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.967866 0.581667 0.951422 0.088 Uiso 1 1 calc GR . . . .
H18C H 1.081255 0.612023 0.965357 0.088 Uiso 1 1 calc GR . . . .
C36 C 0.6478(4) 1.0183(3) 0.5608(2) 0.0554(14) Uani 1 1 d . . . . .
H36 H 0.671961 1.049410 0.590066 0.066 Uiso 1 1 calc R . . . .
C54 C 0.8343(5) 0.1887(4) 0.3825(3) 0.0716(18) Uani 1 1 d . . . . .
H54A H 0.777201 0.148421 0.384896 0.086 Uiso 1 1 calc R . . . .
H54B H 0.827376 0.218864 0.348668 0.086 Uiso 1 1 calc R . . . .
C30 C 0.3828(5) 1.0095(3) 0.6336(2) 0.0592(15) Uani 1 1 d . . . . .
H30 H 0.423579 1.057738 0.638201 0.071 Uiso 1 1 calc R . . . .
C38 C 0.6449(5) 0.9921(4) 0.4669(2) 0.0597(15) Uani 1 1 d . . . . .
C31 C 0.2744(5) 1.0171(4) 0.6294(2) 0.0640(17) Uani 1 1 d . . . . .
H31 H 0.242827 1.070196 0.630765 0.077 Uiso 1 1 calc R . . . .
C37 C 0.6774(5) 1.0417(4) 0.5091(3) 0.0711(18) Uani 1 1 d . . . . .
H37 H 0.718097 1.089715 0.503235 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 2.3173(13) . ?
Fe1 Cl1 2.2623(12) . ?
Fe1 N3 2.306(3) . ?
Fe1 N1 2.273(3) . ?
Fe1 N2 2.092(3) . ?
Cl4 C54 1.712(6) . ?
Cl3 C54 1.720(7) . ?
F1 C23 1.365(5) . ?
F4 C45 1.363(5) . ?
F5 C51 1.375(5) . ?
F2 C32 1.367(6) . ?
N3 C8 1.283(5) . ?
N3 C22 1.435(5) . ?
N1 C10 1.449(5) . ?
N1 C2 1.287(5) . ?
N2 C7 1.338(5) . ?
N2 C3 1.346(5) . ?
F3 C38 1.360(6) . ?
C8 C7 1.491(6) . ?
C8 C9 1.495(6) . ?
C6 C7 1.385(6) . ?
C6 C5 1.373(6) . ?
C22 C23 1.389(6) . ?
C22 C27 1.386(6) . ?
C35 C40 1.379(6) . ?
C35 C28 1.534(6) . ?
C35 C36 1.383(7) . ?
C48 C41 1.514(6) . ?
C48 C53 1.384(6) . ?
C48 C49 1.379(6) . ?
C23 C24 1.369(6) . ?
C41 C42 1.524(6) . ?
C41 C27 1.531(6) . ?
C26 C25 1.399(6) . ?
C26 C27 1.392(6) . ?
C11 C10 1.402(6) . ?
C11 C16 1.505(6) . ?
C11 C12 1.402(6) . ?
C10 C15 1.406(6) . ?
C25 C24 1.382(6) . ?
C25 C28 1.532(6) . ?
C2 C3 1.486(6) . ?
C2 C1 1.482(6) . ?
C14 C13 1.375(7) . ?
C14 C15 1.408(6) . ?
C52 C51 1.362(7) . ?
C52 C53 1.399(6) . ?
C44 C45 1.359(7) . ?
C44 C43 1.396(6) . ?
C3 C4 1.388(5) . ?
C40 C39 1.388(7) . ?
C45 C46 1.376(6) . ?
C5 C4 1.389(6) . ?
C51 C50 1.354(7) . ?
C42 C47 1.385(6) . ?
C42 C43 1.383(6) . ?
C47 C46 1.383(6) . ?
C16 C17 1.530(7) . ?
C16 C18 1.536(7) . ?
C13 C12 1.382(7) . ?
C29 C34 1.380(7) . ?
C29 C28 1.526(7) . ?
C29 C30 1.402(6) . ?
C34 C33 1.398(6) . ?
C15 C19 1.520(6) . ?
C32 C33 1.369(7) . ?
C32 C31 1.345(8) . ?
C39 C38 1.355(8) . ?
C49 C50 1.383(7) . ?
C20 C19 1.533(6) . ?
C19 C21 1.529(7) . ?
C36 C37 1.387(8) . ?
C30 C31 1.398(8) . ?
C38 C37 1.373(8) . ?

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 114.70(5) . . ?
Cl1 Fe1 N3 90.08(9) . . ?
Cl1 Fe1 N1 110.04(9) . . ?
N3 Fe1 Cl2 104.81(9) . . ?
N1 Fe1 Cl2 90.79(9) . . ?
N1 Fe1 N3 146.80(11) . . ?
N2 Fe1 Cl2 114.35(10) . . ?
N2 Fe1 Cl1 130.66(10) . . ?
N2 Fe1 N3 72.66(12) . . ?
N2 Fe1 N1 74.23(12) . . ?
C8 N3 Fe1 115.3(3) . . ?
C8 N3 C22 120.4(3) . . ?
C22 N3 Fe1 123.6(2) . . ?
C10 N1 Fe1 124.7(2) . . ?
C2 N1 Fe1 115.0(3) . . ?
C2 N1 C10 120.3(3) . . ?
C7 N2 Fe1 120.8(3) . . ?
C7 N2 C3 120.5(3) . . ?
C3 N2 Fe1 118.3(3) . . ?
N3 C8 C7 114.9(4) . . ?
N3 C8 C9 126.9(4) . . ?
C7 C8 C9 118.2(4) . . ?
C5 C6 C7 119.2(4) . . ?
N2 C7 C8 115.1(3) . . ?
N2 C7 C6 121.2(4) . . ?
C6 C7 C8 123.7(4) . . ?
C23 C22 N3 122.2(4) . . ?
C27 C22 N3 119.5(4) . . ?
C27 C22 C23 118.2(4) . . ?
C40 C35 C28 121.3(4) . . ?
C40 C35 C36 118.2(5) . . ?
C36 C35 C28 120.5(4) . . ?
C53 C48 C41 122.2(4) . . ?
C49 C48 C41 120.2(4) . . ?
C49 C48 C53 117.6(4) . . ?
F1 C23 C22 118.0(4) . . ?
F1 C23 C24 119.0(4) . . ?
C24 C23 C22 123.0(4) . . ?
C48 C41 C42 113.7(3) . . ?
C48 C41 C27 112.9(4) . . ?
C42 C41 C27 111.3(3) . . ?
C27 C26 C25 122.0(4) . . ?
C10 C11 C16 122.5(4) . . ?
C12 C11 C10 117.4(4) . . ?
C12 C11 C16 120.0(4) . . ?
C11 C10 N1 116.9(4) . . ?
C11 C10 C15 122.6(4) . . ?
C15 C10 N1 120.5(4) . . ?
C26 C25 C28 120.4(4) . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 C28 121.1(4) . . ?
N1 C2 C3 115.5(4) . . ?
N1 C2 C1 126.9(4) . . ?
C1 C2 C3 117.5(3) . . ?
C13 C14 C15 121.6(4) . . ?
C51 C52 C53 116.9(5) . . ?
C45 C44 C43 118.5(4) . . ?
N2 C3 C2 116.1(3) . . ?
N2 C3 C4 120.5(4) . . ?
C4 C3 C2 123.3(4) . . ?
C35 C40 C39 121.6(5) . . ?
F4 C45 C46 118.5(4) . . ?
C44 C45 F4 118.9(4) . . ?
C44 C45 C46 122.6(4) . . ?
C6 C5 C4 119.4(4) . . ?
C52 C51 F5 117.4(5) . . ?
C50 C51 F5 118.8(5) . . ?
C50 C51 C52 123.7(4) . . ?
C47 C42 C41 118.8(4) . . ?
C43 C42 C41 122.0(4) . . ?
C43 C42 C47 119.0(4) . . ?
C22 C27 C41 119.2(4) . . ?
C22 C27 C26 119.0(4) . . ?
C26 C27 C41 121.8(4) . . ?
C46 C47 C42 120.8(4) . . ?
C48 C53 C52 121.9(4) . . ?
C23 C24 C25 119.4(4) . . ?
C11 C16 C17 113.6(4) . . ?
C11 C16 C18 110.1(4) . . ?
C17 C16 C18 109.7(4) . . ?
C14 C13 C12 120.1(4) . . ?
C34 C29 C28 123.7(4) . . ?
C34 C29 C30 117.5(5) . . ?
C30 C29 C28 118.5(4) . . ?
C29 C34 C33 122.3(5) . . ?
C45 C46 C47 118.4(4) . . ?
C25 C28 C35 112.6(4) . . ?
C29 C28 C35 109.3(4) . . ?
C29 C28 C25 115.3(4) . . ?
C10 C15 C14 116.9(4) . . ?
C10 C15 C19 123.7(4) . . ?
C14 C15 C19 119.5(4) . . ?
F2 C32 C33 117.7(5) . . ?
C31 C32 F2 119.2(5) . . ?
C31 C32 C33 123.2(5) . . ?
C3 C4 C5 119.2(4) . . ?
C32 C33 C34 117.3(5) . . ?
C13 C12 C11 121.3(4) . . ?
C38 C39 C40 118.1(5) . . ?
C48 C49 C50 121.7(5) . . ?
C42 C43 C44 120.6(4) . . ?
C51 C50 C49 118.1(5) . . ?
C15 C19 C20 111.4(4) . . ?
C15 C19 C21 111.3(4) . . ?
C21 C19 C20 108.7(4) . . ?
C35 C36 C37 121.2(5) . . ?
Cl4 C54 Cl3 113.5(4) . . ?
C31 C30 C29 120.5(5) . . ?
F3 C38 C37 118.4(5) . . ?
C39 C38 F3 118.9(5) . . ?
C39 C38 C37 122.7(5) . . ?
C32 C31 C30 119.1(5) . . ?
C38 C37 C36 118.1(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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.810
#==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_Fe2
_database_code_depnum_ccdc_archive 'CCDC 2160181'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H42 Cl2 F5 Fe N3'
_chemical_formula_sum            'C51 H42 Cl2 F5 Fe N3'
_chemical_formula_weight         918.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F 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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.1979(8)
_cell_length_b                   42.047(3)
_cell_length_c                   15.3322(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10442.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    169.98(14)
_cell_measurement_theta_max      59.9240
_cell_measurement_theta_min      3.0690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13445
_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    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_unetI/netI     0.1565
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37481
_diffrn_reflns_point_group_measured_fraction_full 0.659
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        65.984
_diffrn_reflns_theta_max         65.984
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  28.00   0.50    5.80    --  -46.95  19.00 -90.00  100
  2  ω    -23.00  29.00   0.50    5.80    --  -46.95  19.00-150.00  104
  3  ω      5.00  30.00   0.50    5.80    --   46.95 -19.00 -90.00   50
  4  ω     32.00  74.00   0.50    8.80    --  103.25 -61.00 -60.00   84
  5  ω     32.00  73.00   0.50    8.80    --  103.25 -61.00   0.00   82
  6  ω     34.00  73.00   0.50    8.80    --  103.25 -61.00  60.00   78
  7  ω     59.00 104.00   0.50    8.80    --  103.25 -89.00 169.00   90
  8  ω     37.00  74.00   0.50    8.80    --  103.25 -61.00 -30.00   74
  9  ω     97.00 164.00   0.50    8.80    --  103.25 120.00   2.00  134
 10  ω     62.00  89.00   0.50    5.80    --   46.95 155.00 159.00   54
 11  ω    -60.00 -26.00   0.50    8.80    --  -99.00  61.00 -30.00   68
 12  ω    -68.00 -43.00   0.50    8.80    --  -99.00  61.00-120.00   50
 13  ω   -165.00-117.00   0.50    8.80    --  -99.00 -34.00 -14.00   96
 14  ω   -116.00 -82.00   0.50    5.80    --  -46.95-125.00-150.00   68
 15  ω   -116.00 -74.00   0.50    5.80    --  -46.95-125.00 150.00   84
;
_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      -0.0272793000
_diffrn_orient_matrix_UB_12      -0.0606817000
_diffrn_orient_matrix_UB_13      -0.0198431000
_diffrn_orient_matrix_UB_21      0.0240746000
_diffrn_orient_matrix_UB_22      -0.0617087000
_diffrn_orient_matrix_UB_23      -0.0384233000
_diffrn_orient_matrix_UB_31      0.0042207000
_diffrn_orient_matrix_UB_32      -0.0394683000
_diffrn_orient_matrix_UB_33      0.0907144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.273
_reflns_Friedel_fraction_full    0.295
_reflns_Friedel_fraction_max     0.295
_reflns_number_gt                6248
_reflns_number_total             12010
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         12010
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1198
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3120
_refine_ls_wR_factor_ref         0.3516
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(2)
 0.43(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1a,H1b,H1c} of C1, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  {H70a,H70b,H70c} of C70, {H0Aa,H0Ab,H0Ac} of C0AA, {H68a,H68b,H68c} of C68,
  {H18a,H18b,H18c} of C18, {H52a,H52b,H52c} of C52, {H9a,H9b,H9c} of C9, {H60a,
  H60b,H60c} of C60, {H16a,H16b,H16c} of C16
3. Restrained distances
 C36-C37 = C35-C36 = C34-C35 = C34-C33 = C38-C33 = C37-C38
 1.39 with sigma of 0.01
 C70-C69
 1.54 with sigma of 0.01
 H16c-H12
 2.1 with sigma of 0.01
4. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C3, C4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C15, C19
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C16, C17
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C26, C27
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C36, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C92, C93
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C64, C65
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C80, C81
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C81, C82
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C84, C85
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C93, C94
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C97, C98
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C100, C101
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C0AA: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C19) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(H19c)=Sof(H19d)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=1-FVAR(1)
 Sof(H19a)=Sof(H19b)=Sof(C0AA)=Sof(H0Aa)=Sof(H0Ab)=Sof(H0Ac)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C39(H39), C90(H90), C26(H26), C77(H77)
7.b Secondary CH2 refined with riding coordinates:
 C67(H67a,H67b), C17(H17a,H17b), C19(H19a,H19b), C19(H19c,H19d), C69(H69a,H69b)
7.c Aromatic/amide H refined with riding coordinates:
 C75(H75), C4(H4), C24(H24), C44(H44), C5(H5), C6(H6), C13(H13), C48(H48),
 C63(H63), C41(H41), C89(H89), C37(H37), C73(H73), C55(H55), C95(H95), C12(H12),
  C99(H99), C82(H82), C51(H51), C79(H79), C102(H102), C45(H45), C20(H20),
 C83(H83), C38(H38), C57(H57), C85(H85), C93(H93), C14(H14), C101(H101),
 C47(H47), C64(H64), C50(H50), C98(H98), C32(H32), C35(H35), C88(H88), C34(H34),
  C42(H42), C86(H86), C96(H96), C56(H56), C31(H31), C28(H28), C80(H80),
 C65(H65), C29(H29), C92(H92)
7.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C52(H52a,H52b,H52c), C9(H9a,H9b,H9c), C16(H16a,H16b,H16c),
 C60(H60a,H60b,H60c), C68(H68a,H68b,H68c), C70(H70a,H70b,H70c), C0AA(H0Aa,H0Ab,
 H0Ac), C18(H18a,H18b,H18c)
;
_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 0.52086(15) 0.45297(7) 0.6094(2) 0.0608(8) Uani 1 1 d . U . . .
Fe2 Fe 0.02250(15) 0.45762(7) 0.4784(2) 0.0665(8) Uani 1 1 d . U . . .
Cl1 Cl 0.5947(2) 0.42597(12) 0.5046(3) 0.0753(13) Uani 1 1 d . U . . .
Cl2 Cl 0.5923(3) 0.45767(13) 0.7370(3) 0.0757(13) Uani 1 1 d . U . . .
Cl4 Cl 0.1008(3) 0.43290(13) 0.5833(4) 0.0832(14) Uani 1 1 d . U . . .
Cl3 Cl 0.0832(3) 0.45695(13) 0.3437(4) 0.0884(16) Uani 1 1 d . U . . .
F6 F -0.1740(6) 0.4289(3) 0.3027(9) 0.089(4) Uani 1 1 d . U . . .
N2 N 0.4163(8) 0.4596(4) 0.5296(11) 0.065(4) Uani 1 1 d . U . . .
N3 N 0.4249(7) 0.4184(4) 0.6536(9) 0.060(4) Uani 1 1 d . U . . .
N4 N 0.0344(8) 0.5068(4) 0.5235(11) 0.074(5) Uani 1 1 d . U . . .
F9 F 0.3609(7) 0.3313(4) 0.3209(10) 0.132(5) Uani 1 1 d . U . . .
F1 F 0.3204(6) 0.4339(3) 0.7811(8) 0.084(3) Uani 1 1 d . U . . .
F10 F -0.1191(8) 0.2851(4) 0.6659(10) 0.113(4) Uani 1 1 d . U . . .
N5 N -0.0785(8) 0.4664(4) 0.5509(10) 0.062(4) Uani 1 1 d . U . . .
C8 C 0.3636(11) 0.4134(4) 0.6032(12) 0.068(5) Uani 1 1 d . U . . .
F4 F 0.8465(7) 0.3246(3) 0.8340(10) 0.113(4) Uani 1 1 d . U . . .
N6 N -0.0719(8) 0.4205(3) 0.4424(9) 0.059(4) Uani 1 1 d . U . . .
C7 C 0.3588(9) 0.4373(4) 0.5304(10) 0.054(4) Uani 1 1 d . U . . .
C33 C 0.5318(9) 0.3519(5) 1.0145(11) 0.068(5) Uani 1 1 d D U . . .
C75 C -0.0076(12) 0.3586(6) 0.2855(14) 0.084(6) Uani 1 1 d . U . . .
H75 H 0.031033 0.342326 0.280779 0.100 Uiso 1 1 calc R . . . .
F7 F 0.1764(10) 0.3806(5) -0.1206(11) 0.143(6) Uani 1 1 d . U . . .
C61 C 0.1003(8) 0.5269(4) 0.4921(12) 0.061(5) Uani 1 1 d . U . . .
C53 C -0.0167(11) 0.5172(6) 0.5834(13) 0.076(6) Uani 1 1 d . U . . .
C54 C -0.0843(11) 0.4938(5) 0.6028(17) 0.078(6) Uani 1 1 d . U . . .
C3 C 0.4156(8) 0.4842(5) 0.4791(12) 0.061(4) Uani 1 1 d . U . . .
C62 C 0.1704(13) 0.5298(5) 0.5458(15) 0.081(6) Uani 1 1 d . U . . .
C40 C 0.6267(11) 0.3540(4) 0.7186(11) 0.062(4) Uani 1 1 d . U . . .
C39 C 0.5493(9) 0.3660(5) 0.6882(10) 0.061(5) Uani 1 1 d . U . . .
H39 H 0.563902 0.384499 0.652325 0.073 Uiso 1 1 calc R . . . .
C78 C 0.0002(10) 0.3454(5) 0.5040(16) 0.075(6) Uani 1 1 d . U . . .
C1 C 0.4703(12) 0.5402(5) 0.4481(17) 0.087(7) Uani 1 1 d . U . . .
H1A H 0.481890 0.535720 0.387875 0.104 Uiso 1 1 calc GR . . . .
H1B H 0.511022 0.554585 0.470524 0.104 Uiso 1 1 calc GR . . . .
H1C H 0.416552 0.549625 0.452957 0.104 Uiso 1 1 calc GR . . . .
C2 C 0.4725(10) 0.5102(5) 0.4987(12) 0.066(5) Uani 1 1 d . U . . .
C4 C 0.3557(9) 0.4874(6) 0.4173(14) 0.083(6) Uani 1 1 d . U . . .
H4 H 0.356539 0.504250 0.378100 0.100 Uiso 1 1 calc R . . . .
N1 N 0.5301(9) 0.5017(4) 0.5571(9) 0.063(4) Uani 1 1 d . U . . .
C22 C 0.4300(10) 0.4013(5) 0.7348(11) 0.062(5) Uani 1 1 d . U . . .
C90 C -0.0525(8) 0.3412(5) 0.1388(11) 0.069(6) Uani 1 1 d . U . . .
H90 H -0.106932 0.343309 0.111535 0.083 Uiso 1 1 calc R . . . .
C24 C 0.3779(10) 0.3994(5) 0.8844(12) 0.073(6) Uani 1 1 d . U . . .
H24 H 0.338723 0.405128 0.925886 0.088 Uiso 1 1 calc R . . . .
C100 C -0.0214(14) 0.2469(6) 0.2203(17) 0.093(6) Uani 1 1 d . U . . .
C43 C 0.7697(9) 0.3364(6) 0.7936(13) 0.074(6) Uani 1 1 d . U . . .
C44 C 0.7572(11) 0.3645(6) 0.7919(15) 0.076(6) Uani 1 1 d . U . . .
H44 H 0.794213 0.378835 0.816629 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2932(9) 0.4646(5) 0.4146(13) 0.069(5) Uani 1 1 d . U . . .
H5 H 0.249594 0.466802 0.375605 0.083 Uiso 1 1 calc R . . . .
C6 C 0.2966(12) 0.4390(5) 0.4696(13) 0.074(5) Uani 1 1 d . U . . .
H6 H 0.257216 0.422977 0.465873 0.089 Uiso 1 1 calc R . . . .
C67 C 0.1830(12) 0.5150(5) 0.6313(13) 0.078(6) Uani 1 1 d . U . . .
H67A H 0.151991 0.495254 0.630621 0.094 Uiso 1 1 calc R . . . .
H67B H 0.156268 0.528692 0.673607 0.094 Uiso 1 1 calc R . . . .
C26 C 0.4472(10) 0.3631(5) 0.9976(12) 0.071(5) Uani 1 1 d . U . . .
H26 H 0.438326 0.380947 1.037701 0.085 Uiso 1 1 calc R . . . .
C76 C -0.0074(8) 0.3760(5) 0.3659(12) 0.067(5) Uani 1 1 d . U . . .
C13 C 0.7040(15) 0.5659(6) 0.6427(16) 0.090(7) Uani 1 1 d . U . . .
H13 H 0.743686 0.579269 0.666714 0.108 Uiso 1 1 calc R . . . .
C97 C -0.0450(11) 0.3083(5) 0.1594(13) 0.072(5) Uani 1 1 d . U . . .
C46 C 0.5042(11) 0.3434(5) 0.6252(13) 0.071(5) Uani 1 1 d . U . . .
C72 C -0.1184(10) 0.4039(4) 0.3011(11) 0.060(4) Uani 1 1 d . U . . .
C59 C -0.1331(9) 0.4187(4) 0.4971(13) 0.056(4) Uani 1 1 d . U . . .
C77 C 0.0433(8) 0.3680(5) 0.4383(11) 0.059(4) Uani 1 1 d . U . . .
H77 H 0.050649 0.388022 0.470174 0.070 Uiso 1 1 calc R . . . .
F5 F 0.3953(11) 0.2763(4) 0.4642(12) 0.140(6) Uani 1 1 d . U . . .
C48 C 0.4776(14) 0.3225(6) 0.479(2) 0.101(7) Uani 1 1 d . U . . .
H48 H 0.481713 0.323602 0.418676 0.121 Uiso 1 1 calc R . . . .
F8 F -0.0171(8) 0.2143(4) 0.2458(12) 0.127(5) Uani 1 1 d . U . . .
C52 C -0.0190(12) 0.5485(5) 0.6186(18) 0.081(6) Uani 1 1 d . U . . .
H52A H 0.034348 0.558253 0.612330 0.121 Uiso 1 1 calc GR . . . .
H52B H -0.033342 0.547563 0.679272 0.121 Uiso 1 1 calc GR . . . .
H52C H -0.059366 0.560911 0.587846 0.121 Uiso 1 1 calc GR . . . .
C63 C 0.2347(12) 0.5487(5) 0.5131(17) 0.081(6) Uani 1 1 d . U . . .
H63 H 0.282394 0.551589 0.545924 0.097 Uiso 1 1 calc R . . . .
C9 C 0.2998(12) 0.3897(4) 0.6113(16) 0.078(5) Uani 1 1 d . U . . .
H9A H 0.320356 0.372019 0.644485 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.283782 0.382499 0.554287 0.117 Uiso 1 1 calc GR . . . .
H9C H 0.252881 0.398706 0.640388 0.117 Uiso 1 1 calc GR . . . .
F3 F 0.7739(11) 0.3185(6) 1.0367(15) 0.177(8) Uani 1 1 d . U . . .
C71 C -0.0702(9) 0.3994(4) 0.3696(14) 0.067(5) Uani 1 1 d . U . . .
F2 F 0.2105(13) 0.2699(5) 1.0783(18) 0.190(9) Uani 1 1 d . U . . .
C16 C 0.7634(15) 0.5104(7) 0.4224(18) 0.122(9) Uani 1 1 d . U . . .
H16A H 0.769712 0.497763 0.370660 0.183 Uiso 1 1 calc GR . . . .
H16B H 0.800897 0.502933 0.466410 0.183 Uiso 1 1 calc GR . . . .
H16C H 0.775283 0.532225 0.409233 0.183 Uiso 1 1 calc DGR . . . .
C17 C 0.6785(12) 0.5077(4) 0.4544(13) 0.071(5) Uani 1 1 d . U . . .
H17A H 0.666322 0.485509 0.466498 0.086 Uiso 1 1 calc R . . . .
H17B H 0.640742 0.514886 0.409476 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6445(10) 0.3230(5) 0.7226(14) 0.076(5) Uani 1 1 d . U . . .
H41 H 0.608536 0.308279 0.697738 0.091 Uiso 1 1 calc R . . . .
C10 C 0.5950(10) 0.5254(4) 0.5801(13) 0.064(5) Uani 1 1 d . U . . .
C89 C 0.1796(18) 0.3775(7) 0.3588(18) 0.113(8) Uani 1 1 d . U . . .
H89 H 0.159124 0.397436 0.344263 0.135 Uiso 1 1 calc R . . . .
C60 C -0.1943(9) 0.3927(5) 0.4903(16) 0.082(6) Uani 1 1 d . U . . .
H60A H -0.244987 0.400873 0.466904 0.122 Uiso 1 1 calc GR . . . .
H60B H -0.204244 0.383864 0.547065 0.122 Uiso 1 1 calc GR . . . .
H60C H -0.173284 0.376398 0.452379 0.122 Uiso 1 1 calc GR . . . .
C37 C 0.6813(13) 0.3612(7) 1.043(3) 0.164(17) Uani 1 1 d D U . . .
H37 H 0.721445 0.375274 1.063007 0.196 Uiso 1 1 calc R . . . .
C30 C 0.2633(17) 0.2940(7) 1.050(2) 0.111(8) Uani 1 1 d . U . . .
C74 C -0.0557(10) 0.3629(4) 0.2178(12) 0.062(4) Uani 1 1 d . U . . .
C21 C 0.4886(8) 0.3787(5) 0.7541(10) 0.056(5) Uani 1 1 d . U . . .
C23 C 0.3749(11) 0.4111(5) 0.8050(13) 0.067(5) Uani 1 1 d . U . . .
C25 C 0.4436(9) 0.3773(5) 0.9061(11) 0.062(5) Uani 1 1 d . U . . .
C87 C 0.2845(9) 0.3407(7) 0.3496(15) 0.088(7) Uani 1 1 d . U . . .
C49 C 0.4370(16) 0.2990(6) 0.5183(18) 0.099(7) Uani 1 1 d . U . . .
C84 C 0.1333(9) 0.3576(5) 0.4112(14) 0.072(5) Uani 1 1 d . U . . .
C15 C 0.5776(12) 0.5418(5) 0.6574(14) 0.073(5) Uani 1 1 d . U . . .
C73 C -0.1128(14) 0.3883(5) 0.2219(13) 0.079(6) Uani 1 1 d . U . . .
H73 H -0.144753 0.394154 0.174087 0.095 Uiso 1 1 calc R . . . .
C55 C -0.1519(13) 0.4982(6) 0.6624(17) 0.092(7) Uani 1 1 d . U . . .
H55 H -0.155623 0.516649 0.695702 0.111 Uiso 1 1 calc R . . . .
C95 C 0.1422(13) 0.3737(6) 0.0303(15) 0.086(6) Uani 1 1 d . U . . .
H95 H 0.195237 0.380495 0.044207 0.103 Uiso 1 1 calc R . . . .
C27 C 0.3804(9) 0.3405(5) 1.0155(13) 0.073(5) Uani 1 1 d . U . . .
C12 C 0.7251(14) 0.5506(5) 0.5622(18) 0.086(7) Uani 1 1 d . U . . .
H12 H 0.772352 0.555398 0.530436 0.104 Uiso 1 1 calc DR . . . .
C66 C 0.0909(13) 0.5420(6) 0.4109(17) 0.089(7) Uani 1 1 d . U . . .
C99 C 0.0423(18) 0.2580(6) 0.180(2) 0.130(11) Uani 1 1 d . U . . .
H99 H 0.089606 0.246192 0.168225 0.156 Uiso 1 1 calc R . . . .
C82 C -0.056(2) 0.3352(7) 0.6491(18) 0.124(10) Uani 1 1 d . U . . .
H82 H -0.068264 0.342539 0.704788 0.149 Uiso 1 1 calc R . . . .
C51 C 0.4542(10) 0.3185(5) 0.6576(18) 0.080(6) Uani 1 1 d . U . . .
H51 H 0.444972 0.317406 0.717342 0.095 Uiso 1 1 calc R . . . .
C79 C -0.0255(12) 0.3178(6) 0.4708(16) 0.092(7) Uani 1 1 d . U . . .
H79 H -0.010299 0.311300 0.415048 0.110 Uiso 1 1 calc R . . . .
C102 C -0.1154(11) 0.2937(7) 0.2112(17) 0.104(8) Uani 1 1 d . U . . .
H102 H -0.162782 0.304830 0.226582 0.125 Uiso 1 1 calc R . . . .
C45 C 0.6788(11) 0.3757(5) 0.7478(15) 0.073(5) Uani 1 1 d . U . . .
H45 H 0.667691 0.397288 0.741337 0.088 Uiso 1 1 calc R . . . .
C20 C 0.4925(10) 0.3670(5) 0.8415(10) 0.065(5) Uani 1 1 d . U . . .
H20 H 0.531147 0.351344 0.854291 0.078 Uiso 1 1 calc R . . . .
C83 C -0.0086(11) 0.3535(7) 0.5927(16) 0.095(7) Uani 1 1 d . U . . .
H83 H 0.017855 0.371602 0.613949 0.114 Uiso 1 1 calc R . . . .
C11 C 0.6654(9) 0.5269(4) 0.5353(12) 0.063(5) Uani 1 1 d . U . . .
C38 C 0.6020(10) 0.3708(6) 1.0231(19) 0.118(9) Uani 1 1 d D U . . .
H38 H 0.594394 0.392519 1.014540 0.142 Uiso 1 1 calc R . . . .
C57 C -0.2074(9) 0.4486(5) 0.6172(12) 0.063(5) Uani 1 1 d . U . . .
H57 H -0.248753 0.433438 0.623113 0.076 Uiso 1 1 calc R . . . .
C36 C 0.6966(15) 0.3292(6) 1.031(3) 0.165(16) Uani 1 1 d D U . . .
C58 C -0.1434(13) 0.4454(5) 0.5577(17) 0.083(6) Uani 1 1 d . U . . .
C19 C 0.4973(16) 0.5396(6) 0.7121(19) 0.102(7) Uani 1 1 d . U . . .
H19A H 0.453055 0.543875 0.671144 0.123 Uiso 0.44(4) 1 calc R . P A 1
H19B H 0.492249 0.517291 0.727371 0.123 Uiso 0.44(4) 1 calc R . P A 1
H19C H 0.470636 0.519598 0.697939 0.123 Uiso 0.56(4) 1 calc R . P A 2
H19D H 0.513008 0.538554 0.773112 0.123 Uiso 0.56(4) 1 calc R . P A 2
C85 C 0.1635(12) 0.3290(6) 0.4355(17) 0.095(7) Uani 1 1 d . U . . .
H85 H 0.134690 0.314899 0.470853 0.114 Uiso 1 1 calc R . . . .
C93 C 0.0381(13) 0.3589(9) -0.083(3) 0.154(14) Uani 1 1 d . U . . .
H93 H 0.026139 0.354312 -0.140895 0.185 Uiso 1 1 calc R . . . .
C81 C -0.0822(18) 0.3077(7) 0.623(2) 0.118(8) Uani 1 1 d . U . . .
C14 C 0.6354(16) 0.5631(6) 0.6853(15) 0.100(7) Uani 1 1 d . U . . .
H14 H 0.625649 0.575476 0.734479 0.120 Uiso 1 1 calc R . . . .
C101 C -0.1017(16) 0.2608(7) 0.234(2) 0.116(9) Uani 1 1 d . U . . .
H101 H -0.144322 0.248676 0.257610 0.140 Uiso 1 1 calc R . . . .
C47 C 0.5130(16) 0.3449(6) 0.5316(16) 0.095(7) Uani 1 1 d . U . . .
H47 H 0.543293 0.361321 0.506716 0.114 Uiso 1 1 calc R . . . .
C64 C 0.2275(14) 0.5635(6) 0.430(2) 0.108(9) Uani 1 1 d . U . . .
H64 H 0.270635 0.576169 0.410524 0.129 Uiso 1 1 calc R . . . .
C68 C 0.2676(15) 0.5071(7) 0.668(2) 0.127(10) Uani 1 1 d . U . . .
H68A H 0.302343 0.499138 0.622328 0.191 Uiso 1 1 calc GR . . . .
H68B H 0.262055 0.491203 0.712713 0.191 Uiso 1 1 calc GR . . . .
H68C H 0.291778 0.525918 0.692587 0.191 Uiso 1 1 calc GR . . . .
C50 C 0.4199(17) 0.2966(6) 0.6067(18) 0.106(8) Uani 1 1 d . U . . .
H50 H 0.386359 0.280640 0.629091 0.127 Uiso 1 1 calc R . . . .
C98 C 0.0320(13) 0.2914(6) 0.1531(15) 0.092(6) Uani 1 1 d . U . . .
H98 H 0.077629 0.302156 0.131135 0.111 Uiso 1 1 calc R . . . .
C32 C 0.3616(16) 0.3342(6) 1.1027(13) 0.100(7) Uani 1 1 d . U . . .
H32 H 0.388400 0.345314 1.146854 0.120 Uiso 1 1 calc R . . . .
C35 C 0.6298(9) 0.3089(6) 1.0200(16) 0.104(8) Uani 1 1 d D U . . .
H35 H 0.639556 0.287165 1.016259 0.124 Uiso 1 1 calc R . . . .
C88 C 0.2553(14) 0.3682(6) 0.3278(17) 0.089(6) Uani 1 1 d . U . . .
H88 H 0.285325 0.381513 0.291287 0.106 Uiso 1 1 calc R . . . .
C34 C 0.5489(10) 0.3199(5) 1.0147(12) 0.084(6) Uani 1 1 d D U . . .
H34 H 0.505745 0.305318 1.011237 0.100 Uiso 1 1 calc R . . . .
C42 C 0.7174(12) 0.3122(6) 0.7641(18) 0.098(7) Uani 1 1 d . U . . .
H42 H 0.729633 0.290727 0.771292 0.118 Uiso 1 1 calc R . . . .
C86 C 0.2457(15) 0.3225(6) 0.4012(16) 0.103(8) Uani 1 1 d . U . . .
H86 H 0.271341 0.303672 0.418217 0.124 Uiso 1 1 calc R . . . .
C96 C 0.0873(15) 0.3641(4) 0.0943(18) 0.091(7) Uani 1 1 d . U . . .
H96 H 0.103013 0.364880 0.152630 0.110 Uiso 1 1 calc R . . . .
C56 C -0.2053(11) 0.4771(6) 0.6691(12) 0.082(6) Uani 1 1 d . U . . .
H56 H -0.246725 0.479958 0.710361 0.098 Uiso 1 1 calc R . . . .
C94 C 0.1151(16) 0.3727(7) -0.055(2) 0.119(8) Uani 1 1 d . U . . .
C31 C 0.3017(16) 0.3110(7) 1.124(2) 0.122(10) Uani 1 1 d . U . . .
H31 H 0.287104 0.306708 1.181069 0.146 Uiso 1 1 calc R . . . .
C91 C 0.0071(14) 0.3531(6) 0.0717(16) 0.091(7) Uani 1 1 d . U . . .
C28 C 0.3325(14) 0.3261(7) 0.950(2) 0.118(9) Uani 1 1 d . U . . .
H28 H 0.334012 0.333744 0.893231 0.142 Uiso 1 1 calc R . . . .
C80 C -0.0823(12) 0.2968(7) 0.5296(19) 0.107(8) Uani 1 1 d . U . . .
H80 H -0.112686 0.279551 0.509218 0.128 Uiso 1 1 calc R . . . .
C70 C -0.008(2) 0.5594(9) 0.295(2) 0.185(19) Uani 1 1 d D U . . .
H70A H 0.000660 0.581533 0.306894 0.278 Uiso 1 1 calc GR . . . .
H70B H -0.064381 0.556053 0.277735 0.278 Uiso 1 1 calc GR . . . .
H70C H 0.027887 0.552884 0.248120 0.278 Uiso 1 1 calc GR . . . .
C65 C 0.1595(16) 0.5597(6) 0.378(2) 0.112(9) Uani 1 1 d . U . . .
H65 H 0.158002 0.568530 0.322132 0.134 Uiso 1 1 calc R . . . .
C69 C 0.0109(14) 0.5399(7) 0.3760(19) 0.122(11) Uani 1 1 d D U . . .
H69A H -0.027869 0.546115 0.421060 0.146 Uiso 1 1 calc R . . . .
H69B H 0.000169 0.517710 0.362517 0.146 Uiso 1 1 calc R . . . .
C29 C 0.2803(19) 0.2989(8) 0.972(2) 0.124(9) Uani 1 1 d . U . . .
H29 H 0.260152 0.285527 0.929024 0.148 Uiso 1 1 calc R . . . .
C92 C -0.012(3) 0.3536(9) -0.021(2) 0.166(15) Uani 1 1 d . U . . .
H92 H -0.066372 0.349620 -0.036891 0.200 Uiso 1 1 calc R . . . .
C0AA C 0.476(3) 0.5558(13) 0.786(4) 0.089(13) Uani 0.44(4) 1 d . U P A 1
H0AA H 0.514718 0.550993 0.831725 0.133 Uiso 0.44(4) 1 calc GR . P A 1
H0AB H 0.421575 0.549418 0.804285 0.133 Uiso 0.44(4) 1 calc GR . P A 1
H0AC H 0.476374 0.578201 0.774750 0.133 Uiso 0.44(4) 1 calc GR . P A 1
C18 C 0.435(3) 0.5650(12) 0.703(4) 0.118(13) Uani 0.56(4) 1 d . U P A 2
H18A H 0.456429 0.581312 0.665184 0.177 Uiso 0.56(4) 1 calc GR . P A 2
H18B H 0.423524 0.573931 0.759186 0.177 Uiso 0.56(4) 1 calc GR . P A 2
H18C H 0.385664 0.556338 0.678397 0.177 Uiso 0.56(4) 1 calc GR . P A 2


_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 Cl1 2.302(6) . ?
Fe1 Cl2 2.281(6) . ?
Fe1 N2 2.109(14) . ?
Fe1 N3 2.233(14) . ?
Fe1 N1 2.207(15) . ?
Fe2 Cl4 2.298(6) . ?
Fe2 Cl3 2.287(7) . ?
Fe2 N4 2.188(18) . ?
Fe2 N5 2.012(15) . ?
Fe2 N6 2.255(15) . ?
F6 C72 1.38(2) . ?
N2 C7 1.32(2) . ?
N2 C3 1.29(2) . ?
N3 C8 1.28(2) . ?
N3 C22 1.44(2) . ?
N4 C61 1.44(2) . ?
N4 C53 1.31(2) . ?
F9 C87 1.37(2) . ?
F1 C23 1.35(2) . ?
F10 C81 1.30(3) . ?
N5 C54 1.40(3) . ?
N5 C58 1.38(2) . ?
C8 C7 1.50(2) . ?
C8 C9 1.44(2) . ?
F4 C43 1.48(2) . ?
N6 C59 1.30(2) . ?
N6 C71 1.43(2) . ?
C7 C6 1.38(3) . ?
C33 C26 1.47(2) . ?
C33 C38 1.394(11) . ?
C33 C34 1.373(11) . ?
C75 H75 0.9300 . ?
C75 C76 1.43(3) . ?
C75 C74 1.31(3) . ?
F7 C94 1.45(3) . ?
C61 C62 1.41(3) . ?
C61 C66 1.41(3) . ?
C53 C54 1.50(3) . ?
C53 C52 1.43(3) . ?
C54 C55 1.44(3) . ?
C3 C2 1.46(2) . ?
C3 C4 1.36(2) . ?
C62 C67 1.47(3) . ?
C62 C63 1.40(3) . ?
C40 C39 1.43(2) . ?
C40 C41 1.34(2) . ?
C40 C45 1.32(3) . ?
C39 H39 0.9800 . ?
C39 C46 1.54(3) . ?
C39 C21 1.51(2) . ?
C78 C77 1.55(3) . ?
C78 C79 1.33(3) . ?
C78 C83 1.41(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.48(3) . ?
C2 N1 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(3) . ?
N1 C10 1.49(2) . ?
C22 C21 1.37(2) . ?
C22 C23 1.46(3) . ?
C90 H90 0.9800 . ?
C90 C97 1.42(3) . ?
C90 C74 1.52(2) . ?
C90 C91 1.50(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.31(3) . ?
C24 C25 1.45(3) . ?
C100 F8 1.43(3) . ?
C100 C99 1.29(3) . ?
C100 C101 1.44(3) . ?
C43 C44 1.20(3) . ?
C43 C42 1.40(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.51(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(3) . ?
C6 H6 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.52(3) . ?
C26 H26 0.9800 . ?
C26 C25 1.53(3) . ?
C26 C27 1.47(3) . ?
C76 C77 1.42(2) . ?
C76 C71 1.42(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.43(3) . ?
C13 C14 1.29(3) . ?
C97 C102 1.52(3) . ?
C97 C98 1.44(3) . ?
C46 C51 1.41(3) . ?
C46 C47 1.44(3) . ?
C72 C71 1.32(3) . ?
C72 C73 1.38(3) . ?
C59 C60 1.48(2) . ?
C59 C58 1.47(3) . ?
C77 H77 0.9800 . ?
C77 C84 1.58(2) . ?
F5 C49 1.43(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(3) . ?
C48 C47 1.36(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.42(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
F3 C36 1.34(3) . ?
F2 C30 1.40(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.46(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C11 1.50(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.42(3) . ?
C10 C15 1.40(3) . ?
C10 C11 1.33(2) . ?
C89 H89 0.9300 . ?
C89 C84 1.38(3) . ?
C89 C88 1.37(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(11) . ?
C37 C36 1.381(12) . ?
C30 C31 1.47(4) . ?
C30 C29 1.24(4) . ?
C74 C73 1.42(3) . ?
C21 C20 1.43(2) . ?
C25 C20 1.34(2) . ?
C87 C88 1.29(3) . ?
C87 C86 1.27(3) . ?
C49 C50 1.39(4) . ?
C84 C85 1.35(3) . ?
C15 C19 1.55(3) . ?
C15 C14 1.36(3) . ?
C73 H73 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.24(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.38(3) . ?
C95 C94 1.38(4) . ?
C27 C32 1.40(3) . ?
C27 C28 1.41(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.45(3) . ?
C66 C65 1.43(3) . ?
C66 C69 1.40(3) . ?
C99 H99 0.9300 . ?
C99 C98 1.47(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.39(3) . ?
C82 C81 1.29(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.33(3) . ?
C79 H79 0.9300 . ?
C79 C80 1.56(3) . ?
C102 H102 0.9300 . ?
C102 C101 1.44(4) . ?
C45 H45 0.9300 . ?
C20 H20 0.9300 . ?
C83 H83 0.9300 . ?
C38 H38 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.39(3) . ?
C57 C56 1.44(3) . ?
C36 C35 1.388(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C0AA 1.37(6) . ?
C19 C18 1.47(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.46(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.44(4) . ?
C93 C92 1.26(4) . ?
C81 C80 1.51(4) . ?
C14 H14 0.9300 . ?
C101 H101 0.9300 . ?
C47 H47 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.37(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C50 H50 0.9300 . ?
C98 H98 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.41(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(11) . ?
C88 H88 0.9300 . ?
C34 H34 0.9300 . ?
C42 H42 0.9300 . ?
C86 H86 0.9300 . ?
C96 H96 0.9300 . ?
C96 C91 1.42(3) . ?
C56 H56 0.9300 . ?
C31 H31 0.9300 . ?
C91 C92 1.46(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.46(4) . ?
C80 H80 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C69 1.523(12) . ?
C65 H65 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C29 H29 0.9300 . ?
C92 H92 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
Cl2 Fe1 Cl1 112.2(2) . . ?
N2 Fe1 Cl1 94.5(5) . . ?
N2 Fe1 Cl2 153.3(5) . . ?
N2 Fe1 N3 72.7(6) . . ?
N2 Fe1 N1 73.8(6) . . ?
N3 Fe1 Cl1 104.7(4) . . ?
N3 Fe1 Cl2 98.6(4) . . ?
N1 Fe1 Cl1 99.7(4) . . ?
N1 Fe1 Cl2 101.3(4) . . ?
N1 Fe1 N3 139.7(5) . . ?
Cl3 Fe2 Cl4 112.9(2) . . ?
N4 Fe2 Cl4 99.0(4) . . ?
N4 Fe2 Cl3 105.0(5) . . ?
N4 Fe2 N6 142.3(5) . . ?
N5 Fe2 Cl4 98.3(5) . . ?
N5 Fe2 Cl3 148.3(5) . . ?
N5 Fe2 N4 73.9(6) . . ?
N5 Fe2 N6 73.2(6) . . ?
N6 Fe2 Cl4 103.4(4) . . ?
N6 Fe2 Cl3 93.6(4) . . ?
C7 N2 Fe1 117.9(13) . . ?
C3 N2 Fe1 117.4(11) . . ?
C3 N2 C7 124.5(15) . . ?
C8 N3 Fe1 117.7(12) . . ?
C8 N3 C22 119.1(15) . . ?
C22 N3 Fe1 123.2(10) . . ?
C61 N4 Fe2 120.8(13) . . ?
C53 N4 Fe2 118.7(14) . . ?
C53 N4 C61 120.4(18) . . ?
C54 N5 Fe2 121.3(12) . . ?
C58 N5 Fe2 123.0(14) . . ?
C58 N5 C54 115.5(16) . . ?
N3 C8 C7 112.4(16) . . ?
N3 C8 C9 128.2(18) . . ?
C9 C8 C7 119.3(17) . . ?
C59 N6 Fe2 113.5(11) . . ?
C59 N6 C71 119.0(15) . . ?
C71 N6 Fe2 127.5(11) . . ?
N2 C7 C8 116.4(15) . . ?
N2 C7 C6 118.3(17) . . ?
C6 C7 C8 125.2(16) . . ?
C38 C33 C26 126.3(18) . . ?
C34 C33 C26 120.1(14) . . ?
C34 C33 C38 113.4(19) . . ?
C76 C75 H75 116.1 . . ?
C74 C75 H75 116.1 . . ?
C74 C75 C76 127.8(19) . . ?
C62 C61 N4 116.9(17) . . ?
C66 C61 N4 118.7(15) . . ?
C66 C61 C62 124.4(17) . . ?
N4 C53 C54 112(2) . . ?
N4 C53 C52 126.1(19) . . ?
C52 C53 C54 120.8(18) . . ?
N5 C54 C53 112.1(19) . . ?
N5 C54 C55 121.2(18) . . ?
C55 C54 C53 127(2) . . ?
N2 C3 C2 118.0(16) . . ?
N2 C3 C4 120.2(17) . . ?
C4 C3 C2 121.2(19) . . ?
C61 C62 C67 126.7(19) . . ?
C63 C62 C61 116(2) . . ?
C63 C62 C67 117(2) . . ?
C41 C40 C39 123.3(18) . . ?
C45 C40 C39 115.3(17) . . ?
C45 C40 C41 121.4(19) . . ?
C40 C39 H39 104.6 . . ?
C40 C39 C46 113.7(16) . . ?
C40 C39 C21 118.6(14) . . ?
C46 C39 H39 104.6 . . ?
C21 C39 H39 104.6 . . ?
C21 C39 C46 109.2(13) . . ?
C79 C78 C77 115.3(19) . . ?
C79 C78 C83 123(2) . . ?
C83 C78 C77 121(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(16) . . ?
N1 C2 C3 112.2(16) . . ?
N1 C2 C1 126.3(15) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118(2) . . ?
C5 C4 H4 121.0 . . ?
C2 N1 Fe1 116.2(11) . . ?
C2 N1 C10 118.3(14) . . ?
C10 N1 Fe1 125.6(10) . . ?
N3 C22 C23 117.4(15) . . ?
C21 C22 N3 124.9(15) . . ?
C21 C22 C23 117.3(16) . . ?
C97 C90 H90 104.9 . . ?
C97 C90 C74 114.1(16) . . ?
C97 C90 C91 114.8(17) . . ?
C74 C90 H90 104.9 . . ?
C91 C90 H90 104.9 . . ?
C91 C90 C74 111.9(17) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(18) . . ?
C25 C24 H24 120.7 . . ?
F8 C100 C101 113.1(19) . . ?
C99 C100 F8 116(2) . . ?
C99 C100 C101 130(3) . . ?
C44 C43 F4 119(2) . . ?
C44 C43 C42 127.6(17) . . ?
C42 C43 F4 113(2) . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117.2(18) . . ?
C45 C44 H44 121.4 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(17) . . ?
C6 C5 H5 120.2 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(18) . . ?
C5 C6 H6 120.4 . . ?
C62 C67 H67A 106.5 . . ?
C62 C67 H67B 106.5 . . ?
C62 C67 C68 123(2) . . ?
H67A C67 H67B 106.5 . . ?
C68 C67 H67A 106.5 . . ?
C68 C67 H67B 106.5 . . ?
C33 C26 H26 105.8 . . ?
C33 C26 C25 108.8(15) . . ?
C25 C26 H26 105.8 . . ?
C27 C26 C33 116.4(16) . . ?
C27 C26 H26 105.8 . . ?
C27 C26 C25 113.5(15) . . ?
C77 C76 C75 123.6(17) . . ?
C71 C76 C75 112.8(16) . . ?
C71 C76 C77 123.1(17) . . ?
C12 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
C14 C13 C12 127(2) . . ?
C90 C97 C102 116.5(19) . . ?
C90 C97 C98 122.7(17) . . ?
C98 C97 C102 119(2) . . ?
C51 C46 C39 120.6(19) . . ?
C51 C46 C47 116(2) . . ?
C47 C46 C39 123.3(18) . . ?
F6 C72 C73 114.7(16) . . ?
C71 C72 F6 118.7(16) . . ?
C71 C72 C73 126.1(18) . . ?
N6 C59 C60 120.4(17) . . ?
N6 C59 C58 116.9(15) . . ?
C58 C59 C60 122.3(16) . . ?
C78 C77 H77 104.9 . . ?
C78 C77 C84 114.6(15) . . ?
C76 C77 C78 113.0(14) . . ?
C76 C77 H77 104.9 . . ?
C76 C77 C84 113.2(14) . . ?
C84 C77 H77 104.9 . . ?
C49 C48 H48 121.5 . . ?
C49 C48 C47 117(3) . . ?
C47 C48 H48 121.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120(2) . . ?
C64 C63 H63 119.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C76 C71 N6 118.6(15) . . ?
C72 C71 N6 121.4(16) . . ?
C72 C71 C76 119.4(18) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C11 111.6(19) . . ?
H17A C17 H17B 108.0 . . ?
C11 C17 H17A 109.3 . . ?
C11 C17 H17B 109.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 121(2) . . ?
C42 C41 H41 119.6 . . ?
C15 C10 N1 112.8(16) . . ?
C11 C10 N1 120.9(17) . . ?
C11 C10 C15 125.8(18) . . ?
C84 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C84 121(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C38 C37 H37 122.6 . . ?
C38 C37 C36 115(3) . . ?
C36 C37 H37 122.6 . . ?
F2 C30 C31 112(3) . . ?
C29 C30 F2 124(3) . . ?
C29 C30 C31 124(3) . . ?
C75 C74 C90 122.0(18) . . ?
C75 C74 C73 117.3(18) . . ?
C73 C74 C90 120.7(16) . . ?
C22 C21 C39 123.4(15) . . ?
C22 C21 C20 118.1(15) . . ?
C20 C21 C39 118.5(15) . . ?
F1 C23 C22 113.6(17) . . ?
C24 C23 F1 122.8(18) . . ?
C24 C23 C22 123.7(19) . . ?
C24 C25 C26 119.3(15) . . ?
C20 C25 C24 118.1(16) . . ?
C20 C25 C26 122.1(17) . . ?
C88 C87 F9 120(2) . . ?
C86 C87 F9 118(2) . . ?
C86 C87 C88 121.4(19) . . ?
C48 C49 F5 118(3) . . ?
C48 C49 C50 126(2) . . ?
C50 C49 F5 115(2) . . ?
C89 C84 C77 119(2) . . ?
C85 C84 C77 120.6(18) . . ?
C85 C84 C89 120(2) . . ?
C10 C15 C19 126.7(19) . . ?
C14 C15 C10 116.8(19) . . ?
C14 C15 C19 116(2) . . ?
C72 C73 C74 116.1(17) . . ?
C72 C73 H73 121.9 . . ?
C74 C73 H73 121.9 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119(2) . . ?
C56 C55 H55 120.3 . . ?
C96 C95 H95 121.3 . . ?
C94 C95 H95 121.3 . . ?
C94 C95 C96 117(2) . . ?
C32 C27 C26 117.6(19) . . ?
C32 C27 C28 119(2) . . ?
C28 C27 C26 124(2) . . ?
C13 C12 H12 123.3 . . ?
C13 C12 C11 113(2) . . ?
C11 C12 H12 123.3 . . ?
C61 C66 C65 118(2) . . ?
C69 C66 C61 114.1(19) . . ?
C69 C66 C65 128(2) . . ?
C100 C99 H99 123.6 . . ?
C100 C99 C98 113(2) . . ?
C98 C99 H99 123.6 . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119(3) . . ?
C46 C51 H51 118.4 . . ?
C50 C51 C46 123(3) . . ?
C50 C51 H51 118.4 . . ?
C78 C79 H79 121.5 . . ?
C78 C79 C80 117(2) . . ?
C80 C79 H79 121.5 . . ?
C97 C102 H102 123.2 . . ?
C101 C102 C97 114(2) . . ?
C101 C102 H102 123.2 . . ?
C40 C45 C44 118.2(18) . . ?
C40 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C21 C20 H20 118.1 . . ?
C25 C20 C21 123.8(18) . . ?
C25 C20 H20 118.1 . . ?
C78 C83 H83 119.3 . . ?
C82 C83 C78 121(2) . . ?
C82 C83 H83 119.3 . . ?
C10 C11 C17 121.6(17) . . ?
C10 C11 C12 117.2(19) . . ?
C12 C11 C17 120.9(17) . . ?
C33 C38 H38 116.1 . . ?
C37 C38 C33 128(2) . . ?
C37 C38 H38 116.1 . . ?
C58 C57 H57 122.3 . . ?
C58 C57 C56 115.3(16) . . ?
C56 C57 H57 122.3 . . ?
F3 C36 C37 119.3(19) . . ?
F3 C36 C35 122(2) . . ?
C37 C36 C35 118(3) . . ?
N5 C58 C59 110.8(18) . . ?
N5 C58 C57 123.9(19) . . ?
C57 C58 C59 125.2(18) . . ?
C15 C19 H19A 105.0 . . ?
C15 C19 H19B 105.0 . . ?
C15 C19 H19C 107.7 . . ?
C15 C19 H19D 107.7 . . ?
H19A C19 H19B 105.8 . . ?
H19C C19 H19D 107.1 . . ?
C0AA C19 C15 129(3) . . ?
C0AA C19 H19A 105.0 . . ?
C0AA C19 H19B 105.0 . . ?
C18 C19 C15 118(3) . . ?
C18 C19 H19C 107.7 . . ?
C18 C19 H19D 107.7 . . ?
C84 C85 H85 123.2 . . ?
C84 C85 C86 114(2) . . ?
C86 C85 H85 123.2 . . ?
C94 C93 H93 123.0 . . ?
C92 C93 H93 123.0 . . ?
C92 C93 C94 114(4) . . ?
F10 C81 C80 105(2) . . ?
C82 C81 F10 131(3) . . ?
C82 C81 C80 124(2) . . ?
C13 C14 C15 119(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C100 C101 C102 119(2) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121(2) . . ?
C48 C47 H47 119.5 . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 123(2) . . ?
C65 C64 H64 118.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C49 C50 H50 121.9 . . ?
C51 C50 C49 116(3) . . ?
C51 C50 H50 121.9 . . ?
C97 C98 C99 124(2) . . ?
C97 C98 H98 118.2 . . ?
C99 C98 H98 118.2 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 120(2) . . ?
C31 C32 H32 120.1 . . ?
C36 C35 H35 118.7 . . ?
C36 C35 C34 123(2) . . ?
C34 C35 H35 118.7 . . ?
C89 C88 H88 120.3 . . ?
C87 C88 C89 119(2) . . ?
C87 C88 H88 120.3 . . ?
C33 C34 C35 120.9(19) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C43 C42 C41 115(2) . . ?
C43 C42 H42 122.7 . . ?
C41 C42 H42 122.7 . . ?
C87 C86 C85 124(2) . . ?
C87 C86 H86 117.9 . . ?
C85 C86 H86 117.9 . . ?
C95 C96 H96 119.7 . . ?
C95 C96 C91 121(2) . . ?
C91 C96 H96 119.7 . . ?
C55 C56 C57 124.4(18) . . ?
C55 C56 H56 117.8 . . ?
C57 C56 H56 117.8 . . ?
C95 C94 F7 115(2) . . ?
C95 C94 C93 125(3) . . ?
C93 C94 F7 119(3) . . ?
C30 C31 H31 121.6 . . ?
C32 C31 C30 117(2) . . ?
C32 C31 H31 121.6 . . ?
C96 C91 C90 122(2) . . ?
C96 C91 C92 115(3) . . ?
C92 C91 C90 123(2) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119(3) . . ?
C29 C28 H28 120.4 . . ?
C79 C80 H80 123.9 . . ?
C81 C80 C79 112(2) . . ?
C81 C80 H80 123.9 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C66 C65 H65 120.8 . . ?
C64 C65 C66 118(2) . . ?
C64 C65 H65 120.8 . . ?
C66 C69 C70 118(2) . . ?
C66 C69 H69A 107.9 . . ?
C66 C69 H69B 107.9 . . ?
C70 C69 H69A 107.9 . . ?
C70 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C30 C29 C28 119(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C93 C92 C91 127(4) . . ?
C93 C92 H92 116.6 . . ?
C91 C92 H92 116.6 . . ?
C19 C0AA H0AA 109.5 . . ?
C19 C0AA H0AB 109.5 . . ?
C19 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C7 C8 14(2) . . . . ?
Fe1 N2 C7 C6 -170.6(13) . . . . ?
Fe1 N2 C3 C2 -18(2) . . . . ?
Fe1 N2 C3 C4 170.6(14) . . . . ?
Fe1 N3 C8 C7 -12(2) . . . . ?
Fe1 N3 C8 C9 171.4(17) . . . . ?
Fe1 N3 C22 C21 -66(2) . . . . ?
Fe1 N3 C22 C23 106.7(15) . . . . ?
Fe1 N1 C10 C15 -83.2(18) . . . . ?
Fe1 N1 C10 C11 89.3(19) . . . . ?
Fe2 N4 C61 C62 -98.1(18) . . . . ?
Fe2 N4 C61 C66 82(2) . . . . ?
Fe2 N4 C53 C54 -8(2) . . . . ?
Fe2 N4 C53 C52 -178.4(17) . . . . ?
Fe2 N5 C54 C53 11(2) . . . . ?
Fe2 N5 C54 C55 -172.5(16) . . . . ?
Fe2 N5 C58 C59 -8(2) . . . . ?
Fe2 N5 C58 C57 169.7(16) . . . . ?
Fe2 N6 C59 C60 -171.4(13) . . . . ?
Fe2 N6 C59 C58 15.6(19) . . . . ?
Fe2 N6 C71 C76 66(2) . . . . ?
Fe2 N6 C71 C72 -105.3(17) . . . . ?
F6 C72 C71 N6 -3(3) . . . . ?
F6 C72 C71 C76 -173.8(15) . . . . ?
F6 C72 C73 C74 179.2(15) . . . . ?
N2 C7 C6 C5 -4(3) . . . . ?
N2 C3 C2 C1 -174.9(18) . . . . ?
N2 C3 C2 N1 13(2) . . . . ?
N2 C3 C4 C5 4(3) . . . . ?
N3 C8 C7 N2 -1(2) . . . . ?
N3 C8 C7 C6 -175.8(17) . . . . ?
N3 C22 C21 C39 -8(3) . . . . ?
N3 C22 C21 C20 171.6(16) . . . . ?
N3 C22 C23 F1 5(2) . . . . ?
N3 C22 C23 C24 -174.1(17) . . . . ?
N4 C61 C62 C67 -1(3) . . . . ?
N4 C61 C62 C63 178.2(18) . . . . ?
N4 C61 C66 C65 -175(2) . . . . ?
N4 C61 C66 C69 10(3) . . . . ?
N4 C53 C54 N5 -1(2) . . . . ?
N4 C53 C54 C55 -178(2) . . . . ?
F9 C87 C88 C89 -179(2) . . . . ?
F9 C87 C86 C85 -179(2) . . . . ?
F10 C81 C80 C79 -168.9(19) . . . . ?
N5 C54 C55 C56 1(3) . . . . ?
C8 N3 C22 C21 113(2) . . . . ?
C8 N3 C22 C23 -75(2) . . . . ?
C8 C7 C6 C5 170.7(18) . . . . ?
F4 C43 C44 C45 178.5(17) . . . . ?
F4 C43 C42 C41 -178.1(18) . . . . ?
N6 C59 C58 N5 -7(2) . . . . ?
N6 C59 C58 C57 176.2(19) . . . . ?
C7 N2 C3 C2 166.4(16) . . . . ?
C7 N2 C3 C4 -5(3) . . . . ?
C33 C26 C25 C24 -158.9(16) . . . . ?
C33 C26 C25 C20 30(2) . . . . ?
C33 C26 C27 C32 73(3) . . . . ?
C33 C26 C27 C28 -110(2) . . . . ?
C75 C76 C77 C78 -92(2) . . . . ?
C75 C76 C77 C84 40(3) . . . . ?
C75 C76 C71 N6 -174.0(18) . . . . ?
C75 C76 C71 C72 -3(3) . . . . ?
C75 C74 C73 C72 -7(3) . . . . ?
C61 N4 C53 C54 175.8(15) . . . . ?
C61 N4 C53 C52 5(3) . . . . ?
C61 C62 C67 C68 153(2) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C61 C66 C65 C64 -6(4) . . . . ?
C61 C66 C69 C70 172(3) . . . . ?
C53 N4 C61 C62 78(2) . . . . ?
C53 N4 C61 C66 -102(2) . . . . ?
C53 C54 C55 C56 177(2) . . . . ?
C54 N5 C58 C59 176.7(16) . . . . ?
C54 N5 C58 C57 -6(3) . . . . ?
C54 C55 C56 C57 -4(3) . . . . ?
C3 N2 C7 C8 -170.7(16) . . . . ?
C3 N2 C7 C6 5(3) . . . . ?
C3 C2 N1 Fe1 -2.1(19) . . . . ?
C3 C2 N1 C10 177.0(14) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C62 C61 C66 C65 5(4) . . . . ?
C62 C61 C66 C69 -170(2) . . . . ?
C62 C63 C64 C65 -1(4) . . . . ?
C40 C39 C46 C51 84(2) . . . . ?
C40 C39 C46 C47 -92(2) . . . . ?
C40 C39 C21 C22 153.6(18) . . . . ?
C40 C39 C21 C20 -26(3) . . . . ?
C40 C41 C42 C43 -4(3) . . . . ?
C39 C40 C41 C42 -171.4(19) . . . . ?
C39 C40 C45 C44 172.1(16) . . . . ?
C39 C46 C51 C50 -173.8(19) . . . . ?
C39 C46 C47 C48 174(2) . . . . ?
C39 C21 C20 C25 177.7(16) . . . . ?
C78 C77 C84 C89 -175(2) . . . . ?
C78 C77 C84 C85 8(3) . . . . ?
C78 C79 C80 C81 -14(3) . . . . ?
C1 C2 N1 Fe1 -173.5(18) . . . . ?
C1 C2 N1 C10 6(3) . . . . ?
C2 C3 C4 C5 -166.7(17) . . . . ?
C2 N1 C10 C15 97.8(19) . . . . ?
C2 N1 C10 C11 -90(2) . . . . ?
C4 C3 C2 C1 -4(3) . . . . ?
C4 C3 C2 N1 -175.9(16) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
N1 C10 C15 C19 -6(3) . . . . ?
N1 C10 C15 C14 177.6(19) . . . . ?
N1 C10 C11 C17 7(3) . . . . ?
N1 C10 C11 C12 179.9(16) . . . . ?
C22 N3 C8 C7 169.1(15) . . . . ?
C22 N3 C8 C9 -7(3) . . . . ?
C22 C21 C20 C25 -2(3) . . . . ?
C90 C97 C102 C101 -177(2) . . . . ?
C90 C97 C98 C99 176(2) . . . . ?
C90 C74 C73 C72 171.7(17) . . . . ?
C90 C91 C92 C93 -169(4) . . . . ?
C24 C25 C20 C21 6(3) . . . . ?
C100 C99 C98 C97 -9(4) . . . . ?
C43 C44 C45 C40 4(3) . . . . ?
C44 C43 C42 C41 5(4) . . . . ?
C67 C62 C63 C64 179(2) . . . . ?
C26 C33 C38 C37 177(3) . . . . ?
C26 C33 C34 C35 172.2(19) . . . . ?
C26 C25 C20 C21 177.2(17) . . . . ?
C26 C27 C32 C31 -176(2) . . . . ?
C26 C27 C28 C29 167(2) . . . . ?
C76 C75 C74 C90 -176(2) . . . . ?
C76 C75 C74 C73 2(3) . . . . ?
C76 C77 C84 C89 54(3) . . . . ?
C76 C77 C84 C85 -123(2) . . . . ?
C13 C12 C11 C17 -178.0(18) . . . . ?
C13 C12 C11 C10 9(3) . . . . ?
C97 C90 C74 C75 42(2) . . . . ?
C97 C90 C74 C73 -136.7(17) . . . . ?
C97 C90 C91 C96 -87(3) . . . . ?
C97 C90 C91 C92 92(3) . . . . ?
C97 C102 C101 C100 10(4) . . . . ?
C46 C39 C21 C22 -74(2) . . . . ?
C46 C39 C21 C20 106.7(18) . . . . ?
C46 C51 C50 C49 1(3) . . . . ?
C59 N6 C71 C76 -113.1(18) . . . . ?
C59 N6 C71 C72 76(2) . . . . ?
C77 C78 C79 C80 -169.8(16) . . . . ?
C77 C78 C83 C82 172(2) . . . . ?
C77 C76 C71 N6 13(3) . . . . ?
C77 C76 C71 C72 -175.5(17) . . . . ?
C77 C84 C85 C86 176.9(19) . . . . ?
F5 C49 C50 C51 -176.3(19) . . . . ?
C48 C49 C50 C51 -7(4) . . . . ?
F8 C100 C99 C98 178(2) . . . . ?
F8 C100 C101 C102 -180(2) . . . . ?
C52 C53 C54 N5 169.8(19) . . . . ?
C52 C53 C54 C55 -6(3) . . . . ?
C63 C62 C67 C68 -26(3) . . . . ?
C63 C64 C65 C66 4(4) . . . . ?
C9 C8 C7 N2 176.1(17) . . . . ?
C9 C8 C7 C6 1(3) . . . . ?
F3 C36 C35 C34 179(3) . . . . ?
C71 N6 C59 C60 8(2) . . . . ?
C71 N6 C59 C58 -165.4(16) . . . . ?
C71 C76 C77 C78 80(2) . . . . ?
C71 C76 C77 C84 -147.8(18) . . . . ?
C71 C72 C73 C74 7(3) . . . . ?
F2 C30 C31 C32 175(2) . . . . ?
F2 C30 C29 C28 176(2) . . . . ?
C16 C17 C11 C10 -173(2) . . . . ?
C16 C17 C11 C12 14(3) . . . . ?
C41 C40 C39 C46 -25(2) . . . . ?
C41 C40 C39 C21 105(2) . . . . ?
C41 C40 C45 C44 -4(3) . . . . ?
C10 C15 C19 C0AA -178(4) . . . . ?
C10 C15 C19 C18 -101(3) . . . . ?
C10 C15 C14 C13 -3(3) . . . . ?
C89 C84 C85 C86 0(3) . . . . ?
C60 C59 C58 N5 -179.5(17) . . . . ?
C60 C59 C58 C57 3(3) . . . . ?
C37 C36 C35 C34 5(5) . . . . ?
C74 C75 C76 C77 175(2) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C74 C90 C97 C102 62(2) . . . . ?
C74 C90 C97 C98 -102(2) . . . . ?
C74 C90 C91 C96 45(3) . . . . ?
C74 C90 C91 C92 -136(3) . . . . ?
C21 C39 C46 C51 -51(2) . . . . ?
C21 C39 C46 C47 133(2) . . . . ?
C21 C22 C23 F1 178.6(15) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C23 C22 C21 C39 179.5(16) . . . . ?
C23 C22 C21 C20 -1(3) . . . . ?
C23 C24 C25 C26 -179.1(18) . . . . ?
C23 C24 C25 C20 -8(3) . . . . ?
C25 C24 C23 F1 -174.2(15) . . . . ?
C25 C24 C23 C22 5(3) . . . . ?
C25 C26 C27 C32 -159(2) . . . . ?
C25 C26 C27 C28 17(3) . . . . ?
C49 C48 C47 C46 -2(4) . . . . ?
C84 C89 C88 C87 -2(4) . . . . ?
C84 C85 C86 C87 -4(4) . . . . ?
C15 C10 C11 C17 178.5(18) . . . . ?
C15 C10 C11 C12 -9(3) . . . . ?
C73 C72 C71 N6 169.0(19) . . . . ?
C73 C72 C71 C76 -2(3) . . . . ?
C95 C96 C91 C90 177(2) . . . . ?
C95 C96 C91 C92 -2(4) . . . . ?
C27 C26 C25 C24 70(2) . . . . ?
C27 C26 C25 C20 -101(2) . . . . ?
C27 C32 C31 C30 1(4) . . . . ?
C27 C28 C29 C30 18(4) . . . . ?
C12 C13 C14 C15 6(4) . . . . ?
C66 C61 C62 C67 179(2) . . . . ?
C66 C61 C62 C63 -2(3) . . . . ?
C99 C100 C101 C102 -9(5) . . . . ?
C82 C81 C80 C79 16(4) . . . . ?
C51 C46 C47 C48 -3(3) . . . . ?
C79 C78 C77 C76 58(2) . . . . ?
C79 C78 C77 C84 -74(2) . . . . ?
C79 C78 C83 C82 -10(3) . . . . ?
C102 C97 C98 C99 12(4) . . . . ?
C45 C40 C39 C46 158.5(17) . . . . ?
C45 C40 C39 C21 -71(2) . . . . ?
C45 C40 C41 C42 5(3) . . . . ?
C83 C78 C77 C76 -124(2) . . . . ?
C83 C78 C77 C84 105(2) . . . . ?
C83 C78 C79 C80 12(3) . . . . ?
C83 C82 C81 F10 172(3) . . . . ?
C83 C82 C81 C80 -15(5) . . . . ?
C11 C10 C15 C19 -178(2) . . . . ?
C11 C10 C15 C14 6(3) . . . . ?
C38 C33 C26 C25 67(3) . . . . ?
C38 C33 C26 C27 -163(2) . . . . ?
C38 C33 C34 C35 -2(3) . . . . ?
C38 C37 C36 F3 171(3) . . . . ?
C38 C37 C36 C35 -15(5) . . . . ?
C36 C37 C38 C33 18(5) . . . . ?
C36 C35 C34 C33 4(4) . . . . ?
C58 N5 C54 C53 -173.1(17) . . . . ?
C58 N5 C54 C55 3(3) . . . . ?
C58 C57 C56 C55 1(3) . . . . ?
C19 C15 C14 C13 180(2) . . . . ?
C81 C82 C83 C78 10(4) . . . . ?
C14 C13 C12 C11 -8(3) . . . . ?
C14 C15 C19 C0AA -1(5) . . . . ?
C14 C15 C19 C18 76(4) . . . . ?
C101 C100 C99 C98 8(5) . . . . ?
C47 C46 C51 C50 3(3) . . . . ?
C47 C48 C49 F5 176(2) . . . . ?
C47 C48 C49 C50 7(4) . . . . ?
C98 C97 C102 C101 -12(3) . . . . ?
C32 C27 C28 C29 -16(4) . . . . ?
C88 C89 C84 C77 -175(2) . . . . ?
C88 C89 C84 C85 3(4) . . . . ?
C88 C87 C86 C85 5(4) . . . . ?
C34 C33 C26 C25 -106(2) . . . . ?
C34 C33 C26 C27 23(3) . . . . ?
C34 C33 C38 C37 -9(4) . . . . ?
C42 C43 C44 C45 -4(4) . . . . ?
C86 C87 C88 C89 -2(4) . . . . ?
C96 C95 C94 F7 -176(2) . . . . ?
C96 C95 C94 C93 -8(5) . . . . ?
C96 C91 C92 C93 10(6) . . . . ?
C56 C57 C58 N5 4(3) . . . . ?
C56 C57 C58 C59 -179.0(19) . . . . ?
C94 C95 C96 C91 1(4) . . . . ?
C94 C93 C92 C91 -15(6) . . . . ?
C31 C30 C29 C28 -9(5) . . . . ?
C91 C90 C97 C102 -166.7(17) . . . . ?
C91 C90 C97 C98 29(3) . . . . ?
C91 C90 C74 C75 -91(2) . . . . ?
C91 C90 C74 C73 91(2) . . . . ?
C28 C27 C32 C31 7(4) . . . . ?
C65 C66 C69 C70 -2(5) . . . . ?
C69 C66 C65 C64 168(3) . . . . ?
C29 C30 C31 C32 0(5) . . . . ?
C92 C93 C94 F7 -178(3) . . . . ?
C92 C93 C94 C95 14(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 4.613
_oxdiff_exptl_absorpt_empirical_full_min 0.327
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(2)
2 0.43(2)

