# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 2352248'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H57 Fe N9, 2(Cl O4), 2[CH3NO2]'
_chemical_formula_sum            'C53 H63 Cl2 Fe N11 O12'
_chemical_formula_weight         1172.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe S  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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   29.8723(12)
_cell_length_b                   14.9781(5)
_cell_length_c                   25.2907(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.778(4)
_cell_angle_gamma                90
_cell_volume                     11151.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10197
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      68.1540
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36301
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.559
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -65.00   0.50   15.00    --  -43.75-139.00 136.00   82
  2  ω    -71.00 -16.00   0.50   15.00    --  -43.75 130.00  22.00  110
  3  ω    -96.00 -71.00   0.50   15.00    --  -43.75 139.00-163.00   50
  4  ω     33.00  96.00   0.50   15.00    --   45.32-130.00 -49.00  126
  5  ω     70.00  95.00   0.50   15.00    --   45.32 139.00-163.00   50
  6  ω     63.00  88.00   0.50   15.00    --   45.32-139.00 136.00   50
  7  ω    -99.00 -74.00   0.50   30.00    --  -93.31 139.00-163.00   50
  8  ω    -96.00 -71.00   0.50   30.00    --  -93.31 130.00  22.00   50
  9  ω   -139.00-112.00   0.50   30.00    --  -93.31-130.00 -49.00   54
 10  ω   -113.00 -71.00   0.50   30.00    --  -93.31-139.00 136.00   84
 11  ω     91.00 116.00   0.50   30.00    --   94.87 130.00  22.00   50
 12  ω     77.00 121.00   0.50   30.00    --   94.87-139.00 136.00   88
 13  ω     66.00 115.00   0.50   30.00    --   94.87-130.00 -49.00   98
 14  ω    -57.00  23.00   0.50   15.00    --  -43.75  54.00 150.00  160
 15  ω    -33.00  19.00   0.50   15.00    --  -43.75  32.00-120.00  104
 16  ω   -105.00 -71.00   0.50   15.00    --  -43.75 -54.00 -60.00   68
 17  ω    -66.00 -29.00   0.50   15.00    --  -43.75 -54.00 -60.00   74
 18  ω   -110.00 -65.00   0.50   15.00    --  -43.75-138.00-120.00   90
 19  ω     66.00  91.00   0.50   15.00    --   45.32 138.00 -30.00   50
 20  ω     66.00 110.00   0.50   15.00    --   45.32 138.00  90.00   88
 21  ω    -13.00  20.00   0.50   15.00    --   45.32 -21.00 120.00   66
 22  ω    -16.00  23.00   0.50   15.00    --   45.32 -11.00-180.00   78
 23  ω    -18.00   7.00   0.50   15.00    --   45.32 -11.00 120.00   50
 24  ω     86.00 111.00   0.50   15.00    --   45.32 138.00 -90.00   50
 25  ω    -58.00 -29.00   0.50   30.00    --  -93.31  96.00   0.00   58
 26  ω    -79.00 -23.00   0.50   30.00    --  -93.31  96.00  30.00  112
 27  ω   -161.00-132.00   0.50   30.00    --  -93.31 -25.00-150.00   58
 28  ω    -87.00 -29.00   0.50   30.00    --  -93.31 145.00  90.00  116
 29  ω    -57.00 -30.00   0.50   30.00    --  -93.31  68.00  60.00   54
 30  ω   -115.00 -90.00   0.50   30.00    --  -93.31 -25.00-150.00   50
 31  ω   -139.00 -81.00   0.50   30.00    --  -93.31 -86.00  60.00  116
 32  ω     30.00  83.00   0.50   30.00    --   94.87 -68.00  90.00  106
 33  ω     69.00 108.00   0.50   30.00    --   94.87-117.00-180.00   78
 34  ω     30.00  57.00   0.50   30.00    --   94.87 -50.00-150.00   54
 35  ω     29.00  57.00   0.50   30.00    --   94.87 -50.00-120.00   56
 36  ω     75.00 161.00   0.50   30.00    --   94.87  68.00 150.00  172
 37  ω     86.00 153.00   0.50   30.00    --   94.87  33.00 120.00  134
 38  ω     30.00 107.00   0.50   30.00    --   94.87-117.00-120.00  154
 39  ω     33.00 100.00   0.50   30.00    --   94.87-117.00  30.00  134
 40  ω     79.00 139.00   0.50   30.00    --   94.87 117.00-120.00  120
 41  ω     29.00  54.00   0.50   30.00    --   94.87 -50.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507957000
_diffrn_orient_matrix_UB_12      -0.0238528000
_diffrn_orient_matrix_UB_13      0.0058588000
_diffrn_orient_matrix_UB_21      -0.0125807000
_diffrn_orient_matrix_UB_22      -0.0985175000
_diffrn_orient_matrix_UB_23      -0.0121846000
_diffrn_orient_matrix_UB_31      -0.0016747000
_diffrn_orient_matrix_UB_32      0.0176078000
_diffrn_orient_matrix_UB_33      -0.0602735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6873
_reflns_number_total             10119
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1035
_refine_ls_restrained_S_all      1.100
_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)+(0.1770P)²+40.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.3150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O6 \\sim Cl2A-O6A \\sim Cl2-O8 \\sim Cl2A-O8A \\sim Cl2-O5 \\sim Cl2A-O5A
\\sim Cl2-O7 \\sim Cl2A-O7A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1A-O1A \\sim Cl1-O2 \\sim Cl1A-O2A \\sim Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 C47-C48 \\sim C48-C49 \\sim C49-C50
 with sigma of 0.04
 O1-O2 \\sim O2-O3 \\sim O3-O1 \\sim O1A-O2A \\sim O2A-O3A \\sim O3A-O1A
 with sigma of 0.02
 O4-O1 \\sim O4-O2 \\sim O4-O3 \\sim O4-O1A \\sim O4-O2A \\sim O4-O3A
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 O4-Cl1 \\sim O4-Cl1A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 Cl1-O1 \\sim Cl1A-O1
 with sigma of 0.02
 O6-O5 \\sim O6A-O5A
 with sigma of 0.04
 Cl1-O2 \\sim Cl1A-O2
 with sigma of 0.02
 Cl1-O3 \\sim Cl1A-O3
 with sigma of 0.02
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4
 with sigma of 0.02
 O8-O5 \\sim O8A-O5A
 with sigma of 0.04
 Cl1-O1A \\sim Cl1A-O1A
 with sigma of 0.02
 O8-O7 \\sim O8A-O7A
 with sigma of 0.04
 Cl1-O2A \\sim Cl1A-O2A
 with sigma of 0.02
 O5-O7 \\sim O5A-O7A
 with sigma of 0.04
 Cl1-O3A \\sim Cl1A-O3A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48) = Uanis(C48A)
Uanis(O1) = Uanis(O1A)
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
Uanis(C49A) = Uanis(C49)
Uanis(C50) = Uanis(C50A)
Uanis(O1A) = Uanis(O2A) = Uanis(O3A)
Uanis(C51) = Uanis(C51A)
Uanis(O5) = Uanis(O5A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(O8) = Uanis(O8A)
Uanis(O7A) = Uanis(O7)
Uanis(O6) = Uanis(O6A)
Uanis(Cl2) = Uanis(Cl2A)
4. Others
 Sof(Cl2A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=
 Sof(H49D)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C50A)=Sof(H50C)=
 Sof(H50D)=1-FVAR(2)
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(Cl1A)=1-FVAR(3)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
 C47(H47C,H47D), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C48A(H48C,
 H48D), C49A(H49C,H49D), C50A(H50C,H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C51A(H51D,H51E,
 H51F)
;
_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 0.71147(3) 0.58774(6) 0.34494(3) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.67007(16) 0.6666(3) 0.37771(18) 0.0447(11) Uani 1 1 d . . . . .
N2 N 0.67235(16) 0.6329(3) 0.27793(18) 0.0441(11) Uani 1 1 d . . . . .
N3 N 0.75566(17) 0.6798(3) 0.33376(18) 0.0445(11) Uani 1 1 d . . . . .
N4 N 0.75239(17) 0.5164(3) 0.30660(18) 0.0462(12) Uani 1 1 d . . . . .
N5 N 0.67333(16) 0.4847(3) 0.35670(18) 0.0446(11) Uani 1 1 d . . . . .
N6 N 0.74548(17) 0.5455(3) 0.41460(19) 0.0457(11) Uani 1 1 d . . . . .
N7 N 0.60714(17) 0.7505(3) 0.36577(18) 0.0477(12) Uani 1 1 d . . . . .
N8 N 0.81505(18) 0.7236(3) 0.2962(2) 0.0503(12) Uani 1 1 d . . . . .
N9 N 0.65945(17) 0.3706(3) 0.40879(18) 0.0465(11) Uani 1 1 d . . . . .
C1 C 0.6602(2) 0.6889(4) 0.4278(2) 0.0430(13) Uani 1 1 d . . . . .
C2 C 0.6822(2) 0.6687(4) 0.4801(2) 0.0495(15) Uani 1 1 d . . . . .
H2 H 0.7092 0.6340 0.4862 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6632(2) 0.7008(4) 0.5218(2) 0.0529(15) Uani 1 1 d . . . . .
H3 H 0.6770 0.6866 0.5575 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6243(2) 0.7539(4) 0.5136(2) 0.0566(16) Uani 1 1 d . . . . .
H4 H 0.6125 0.7759 0.5437 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6025(2) 0.7751(5) 0.4625(2) 0.0547(16) Uani 1 1 d . . . . .
H5 H 0.5758 0.8109 0.4565 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6213(2) 0.7417(4) 0.4209(2) 0.0466(14) Uani 1 1 d . . . . .
C7 C 0.6373(2) 0.7042(4) 0.3421(2) 0.0466(14) Uani 1 1 d . . . . .
C8 C 0.6398(2) 0.6918(4) 0.2854(2) 0.0449(13) Uani 1 1 d . . . . .
C9 C 0.6137(2) 0.7356(4) 0.2424(2) 0.0518(15) Uani 1 1 d . . . . .
H9 H 0.5914 0.7779 0.2486 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6202(2) 0.7176(4) 0.1913(3) 0.0556(16) Uani 1 1 d . . . . .
H10 H 0.6024 0.7467 0.1615 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6528(2) 0.6569(4) 0.1836(2) 0.0540(15) Uani 1 1 d . . . . .
H11 H 0.6577 0.6425 0.1485 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6785(2) 0.6169(4) 0.2280(2) 0.0510(15) Uani 1 1 d . . . . .
H12 H 0.7016 0.5761 0.2225 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5628(2) 0.7869(5) 0.3419(3) 0.0656(19) Uani 1 1 d . . . . .
H13A H 0.5667 0.8282 0.3125 0.079 Uiso 1 1 calc R U . . .
H13B H 0.5503 0.8214 0.3694 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5300(3) 0.7149(6) 0.3203(3) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.5391 0.6898 0.2875 0.088 Uiso 1 1 calc R U . . .
H14B H 0.4995 0.7418 0.3098 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4914(3) 0.5701(7) 0.3365(4) 0.090(3) Uani 1 1 d . . . . .
H15A H 0.4606 0.5963 0.3331 0.108 Uiso 1 1 calc R U . . .
H15B H 0.4964 0.5520 0.3002 0.108 Uiso 1 1 calc R U . . .
C16 C 0.5267(3) 0.6393(6) 0.3594(4) 0.081(2) Uani 1 1 d . . . . .
H16A H 0.5186 0.6641 0.3928 0.097 Uiso 1 1 calc R U . . .
H16B H 0.5567 0.6099 0.3686 0.097 Uiso 1 1 calc R U . . .
C17 C 0.4946(4) 0.4939(8) 0.3704(4) 0.112(4) Uani 1 1 d . . . . .
H17A H 0.4668 0.4583 0.3617 0.168 Uiso 1 1 calc R U . . .
H17B H 0.4984 0.5132 0.4080 0.168 Uiso 1 1 calc R U . . .
H17C H 0.5208 0.4577 0.3651 0.168 Uiso 1 1 calc R U . . .
C18 C 0.7637(2) 0.7702(4) 0.3453(2) 0.0457(14) Uani 1 1 d . . . . .
C19 C 0.7408(2) 0.8302(4) 0.3734(2) 0.0499(14) Uani 1 1 d . . . . .
H19 H 0.7152 0.8125 0.3888 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7574(3) 0.9179(4) 0.3779(2) 0.0558(17) Uani 1 1 d . . . . .
H20 H 0.7423 0.9614 0.3959 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7956(3) 0.9423(4) 0.3566(2) 0.0587(18) Uani 1 1 d . . . . .
H21 H 0.8062 1.0020 0.3615 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8189(2) 0.8839(4) 0.3287(2) 0.0548(16) Uani 1 1 d . . . . .
H22 H 0.8450 0.9018 0.3145 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8015(2) 0.7961(4) 0.3227(2) 0.0492(15) Uani 1 1 d . . . . .
C24 C 0.7859(2) 0.6562(4) 0.3041(2) 0.0456(14) Uani 1 1 d . . . . .
C25 C 0.7854(2) 0.5620(4) 0.2866(2) 0.0472(14) Uani 1 1 d . . . . .
C26 C 0.8138(3) 0.5228(4) 0.2561(3) 0.0623(18) Uani 1 1 d . . . . .
H26 H 0.8353 0.5575 0.2413 0.075 Uiso 1 1 calc R U . . .
C27 C 0.8104(3) 0.4305(5) 0.2475(3) 0.0658(19) Uani 1 1 d . . . . .
H27 H 0.8292 0.4011 0.2262 0.079 Uiso 1 1 calc R U . . .
C28 C 0.7794(2) 0.3838(4) 0.2705(2) 0.0525(15) Uani 1 1 d . . . . .
H28 H 0.7780 0.3207 0.2670 0.063 Uiso 1 1 calc R U . . .
C29 C 0.7504(2) 0.4267(4) 0.2984(2) 0.0460(14) Uani 1 1 d . . . . .
H29 H 0.7282 0.3928 0.3125 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6345(2) 0.4418(4) 0.3321(2) 0.0428(13) Uani 1 1 d . . . . .
C31 C 0.6047(2) 0.4598(4) 0.2837(2) 0.0487(14) Uani 1 1 d . . . . .
H31 H 0.6096 0.5089 0.2616 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5681(2) 0.4033(4) 0.2697(3) 0.0529(15) Uani 1 1 d . . . . .
H32 H 0.5472 0.4144 0.2376 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5610(2) 0.3302(4) 0.3015(2) 0.0513(15) Uani 1 1 d . . . . .
H33 H 0.5356 0.2924 0.2903 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5899(2) 0.3115(4) 0.3490(3) 0.0548(15) Uani 1 1 d . . . . .
H34 H 0.5852 0.2614 0.3704 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6260(2) 0.3694(4) 0.3637(2) 0.0460(13) Uani 1 1 d . . . . .
C36 C 0.6870(2) 0.4399(4) 0.4026(2) 0.0455(13) Uani 1 1 d . . . . .
C37 C 0.7287(2) 0.4720(4) 0.4361(2) 0.0443(13) Uani 1 1 d . . . . .
C38 C 0.7503(2) 0.4360(4) 0.4847(2) 0.0471(14) Uani 1 1 d . . . . .
H38 H 0.7384 0.3843 0.4990 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7893(2) 0.4763(4) 0.5118(2) 0.0535(16) Uani 1 1 d . . . . .
H39 H 0.8044 0.4526 0.5449 0.064 Uiso 1 1 calc R U . . .
C40 C 0.8058(2) 0.5509(4) 0.4904(2) 0.0540(16) Uani 1 1 d . . . . .
H40 H 0.8322 0.5803 0.5085 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7830(2) 0.5827(4) 0.4415(3) 0.0518(15) Uani 1 1 d . . . . .
H41 H 0.7950 0.6337 0.4265 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8511(2) 0.7241(4) 0.2634(3) 0.0568(16) Uani 1 1 d . . . . .
H42A H 0.8566 0.7864 0.2531 0.068 Uiso 1 1 calc R U . . .
H42B H 0.8407 0.6899 0.2301 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8957(2) 0.6841(5) 0.2921(3) 0.0653(19) Uani 1 1 d . . . . .
H43A H 0.8896 0.6228 0.3038 0.078 Uiso 1 1 calc R U . . .
H43B H 0.9168 0.6792 0.2661 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9189(3) 0.7359(6) 0.3403(3) 0.075(2) Uani 1 1 d . . . . .
H44A H 0.8988 0.7377 0.3677 0.090 Uiso 1 1 calc R U . . .
H44B H 0.9240 0.7981 0.3294 0.090 Uiso 1 1 calc R U . . .
C45 C 0.9639(3) 0.6946(7) 0.3645(4) 0.098(3) Uani 1 1 d . . . . .
H45A H 0.9587 0.6318 0.3742 0.118 Uiso 1 1 calc R U . . .
H45B H 0.9839 0.6940 0.3371 0.118 Uiso 1 1 calc R U . . .
C46 C 0.9872(4) 0.7412(10) 0.4123(5) 0.131(5) Uani 1 1 d . . . . .
H46A H 0.9946 0.8022 0.4026 0.197 Uiso 1 1 calc R U . . .
H46B H 1.0152 0.7094 0.4268 0.197 Uiso 1 1 calc R U . . .
H46C H 0.9674 0.7434 0.4394 0.197 Uiso 1 1 calc R U . . .
C47 C 0.6600(3) 0.3103(4) 0.4554(2) 0.0582(17) Uani 1 1 d D . . . .
H47A H 0.6913 0.2878 0.4671 0.070 Uiso 0.710(9) 1 calc R U P A 1
H47B H 0.6402 0.2583 0.4442 0.070 Uiso 0.710(9) 1 calc R U P A 1
H47C H 0.6905 0.3086 0.4779 0.070 Uiso 0.290(9) 1 calc R U P A 2
H47D H 0.6512 0.2489 0.4434 0.070 Uiso 0.290(9) 1 calc R U P A 2
C48 C 0.6443(4) 0.3550(9) 0.5020(4) 0.071(3) Uani 0.710(9) 1 d D . P A 1
H48A H 0.6616 0.4107 0.5113 0.085 Uiso 0.710(9) 1 calc R U P A 1
H48B H 0.6493 0.3152 0.5337 0.085 Uiso 0.710(9) 1 calc R U P A 1
C49 C 0.5930(4) 0.3765(10) 0.4860(5) 0.087(3) Uani 0.710(9) 1 d D . P A 1
H49A H 0.5886 0.4164 0.4544 0.104 Uiso 0.710(9) 1 calc R U P A 1
H49B H 0.5763 0.3204 0.4755 0.104 Uiso 0.710(9) 1 calc R U P A 1
C50 C 0.5730(5) 0.4206(9) 0.5308(6) 0.095(4) Uani 0.710(9) 1 d D . P A 1
H50A H 0.5394 0.4228 0.5215 0.114 Uiso 0.710(9) 1 calc R U P A 1
H50B H 0.5814 0.3869 0.5647 0.114 Uiso 0.710(9) 1 calc R U P A 1
Cl1 Cl 0.75992(8) 0.69718(13) 0.12650(8) 0.0740(6) Uani 0.932(7) 1 d D . P B 1
O1 O 0.7582(2) 0.6987(5) 0.1820(2) 0.093(2) Uani 0.932(7) 1 d D . P B 1
O2 O 0.7511(3) 0.7789(4) 0.1038(3) 0.104(2) Uani 0.932(7) 1 d D . P B 1
O3 O 0.8051(2) 0.6672(4) 0.1214(3) 0.089(2) Uani 0.932(7) 1 d D . P B 1
O4 O 0.7294(2) 0.6328(4) 0.1044(3) 0.0894(18) Uani 1 1 d D . . . .
Cl2 Cl 0.90446(15) 0.5343(3) 0.12817(19) 0.1266(17) Uani 0.797(6) 1 d D . P C 1
O5 O 0.8960(5) 0.6045(7) 0.0840(6) 0.177(6) Uani 0.797(6) 1 d D . P C 1
O6 O 0.8741(3) 0.4643(5) 0.1090(4) 0.106(3) Uani 0.797(6) 1 d D . P C 1
O7 O 0.9052(5) 0.5739(9) 0.1768(5) 0.224(9) Uani 0.797(6) 1 d D . P C 1
O8 O 0.9493(4) 0.5012(9) 0.1261(6) 0.171(6) Uani 0.797(6) 1 d D . P C 1
Cl2A Cl 0.8885(6) 0.4930(10) 0.1451(8) 0.1266(17) Uani 0.203(6) 1 d D . P C 2
O5A O 0.9227(15) 0.473(3) 0.114(2) 0.177(6) Uani 0.203(6) 1 d D . P C 2
O6A O 0.8639(10) 0.5783(13) 0.1347(13) 0.106(3) Uani 0.203(6) 1 d D . P C 2
O7A O 0.8984(16) 0.474(3) 0.2007(10) 0.224(9) Uani 0.203(6) 1 d D . P C 2
O8A O 0.8508(12) 0.433(2) 0.128(2) 0.171(6) Uani 0.203(6) 1 d D . P C 2
C51 C 0.5924(7) 0.5140(13) 0.5367(7) 0.099(6) Uani 0.710(9) 1 d D . P A 1
H51A H 0.5820 0.5479 0.5037 0.149 Uiso 0.710(9) 1 calc R U P A 1
H51B H 0.6256 0.5109 0.5433 0.149 Uiso 0.710(9) 1 calc R U P A 1
H51C H 0.5821 0.5438 0.5670 0.149 Uiso 0.710(9) 1 calc R U P A 1
C48A C 0.6255(9) 0.350(2) 0.4863(12) 0.071(3) Uani 0.290(9) 1 d D . P A 2
H48C H 0.6213 0.3070 0.5147 0.085 Uiso 0.290(9) 1 calc R U P A 2
H48D H 0.5962 0.3539 0.4614 0.085 Uiso 0.290(9) 1 calc R U P A 2
C49A C 0.6345(11) 0.443(2) 0.5136(12) 0.087(3) Uani 0.290(9) 1 d D . P A 2
H49C H 0.6634 0.4384 0.5391 0.104 Uiso 0.290(9) 1 calc R U P A 2
H49D H 0.6401 0.4854 0.4852 0.104 Uiso 0.290(9) 1 calc R U P A 2
C51A C 0.5594(12) 0.533(3) 0.5109(14) 0.099(6) Uani 0.290(9) 1 d D . P A 2
H51D H 0.5457 0.4924 0.4825 0.149 Uiso 0.290(9) 1 calc R U P A 2
H51E H 0.5685 0.5885 0.4949 0.149 Uiso 0.290(9) 1 calc R U P A 2
H51F H 0.5372 0.5471 0.5342 0.149 Uiso 0.290(9) 1 calc R U P A 2
C50A C 0.6009(14) 0.489(4) 0.5439(19) 0.095(4) Uani 0.290(9) 1 d D . P A 2
H50C H 0.5901 0.4446 0.5676 0.114 Uiso 0.290(9) 1 calc R U P A 2
H50D H 0.6176 0.5357 0.5673 0.114 Uiso 0.290(9) 1 calc R U P A 2
O1A O 0.7919(12) 0.658(2) 0.1677(16) 0.093(2) Uani 0.068(7) 1 d D . P B 2
O2A O 0.7369(9) 0.766(2) 0.147(2) 0.093(2) Uani 0.068(7) 1 d D . P B 2
O3A O 0.7821(15) 0.730(3) 0.0855(10) 0.093(2) Uani 0.068(7) 1 d D . P B 2
Cl1A Cl 0.7606(4) 0.6956(9) 0.1268(5) 0.0740(6) Uani 0.068(7) 1 d D . P B 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 N1 1.990(5) . ?
Fe1 N2 2.006(5) . ?
Fe1 N3 1.962(5) . ?
Fe1 N4 1.995(5) . ?
Fe1 N5 1.971(5) . ?
Fe1 N6 1.982(5) . ?
N1 C1 1.389(7) . ?
N1 C7 1.336(7) . ?
N2 C8 1.349(8) . ?
N2 C12 1.328(8) . ?
N3 C18 1.397(7) . ?
N3 C24 1.315(8) . ?
N4 C25 1.364(8) . ?
N4 C29 1.360(7) . ?
N5 C30 1.378(7) . ?
N5 C36 1.343(7) . ?
N6 C37 1.360(7) . ?
N6 C41 1.332(8) . ?
N7 C6 1.392(7) . ?
N7 C7 1.354(8) . ?
N7 C13 1.463(8) . ?
N8 C23 1.373(8) . ?
N8 C24 1.371(8) . ?
N8 C42 1.466(9) . ?
N9 C35 1.382(7) . ?
N9 C36 1.350(8) . ?
N9 C47 1.484(8) . ?
C1 C2 1.406(7) . ?
C1 C6 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(9) . ?
C7 C8 1.462(8) . ?
C8 C9 1.390(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.518(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(12) . ?
C15 C17 1.422(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(9) . ?
C18 C23 1.402(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.414(8) . ?
C24 C25 1.480(8) . ?
C25 C26 1.372(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(8) . ?
C30 C35 1.395(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(8) . ?
C36 C37 1.463(8) . ?
C37 C38 1.395(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(8) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.510(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.512(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.465(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.498(11) . ?
C47 C48A 1.517(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.550(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.51(2) . ?
Cl1 O1 1.414(6) . ?
Cl1 O2 1.358(6) . ?
Cl1 O3 1.449(6) . ?
Cl1 O4 1.379(5) . ?
O4 Cl1A 1.377(16) . ?
Cl2 O5 1.524(11) . ?
Cl2 O6 1.417(7) . ?
Cl2 O7 1.363(11) . ?
Cl2 O8 1.438(11) . ?
Cl2A O5A 1.422(15) . ?
Cl2A O6A 1.477(14) . ?
Cl2A O7A 1.417(15) . ?
Cl2A O8A 1.449(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.56(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.53(2) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C51A C50A 1.52(3) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
O1A Cl1A 1.390(13) . ?
O2A Cl1A 1.421(13) . ?
O3A Cl1A 1.411(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 80.66(19) . . ?
N1 Fe1 N4 174.84(19) . . ?
N3 Fe1 N1 97.1(2) . . ?
N3 Fe1 N2 87.20(19) . . ?
N3 Fe1 N4 79.8(2) . . ?
N3 Fe1 N5 172.9(2) . . ?
N3 Fe1 N6 95.54(19) . . ?
N4 Fe1 N2 94.99(19) . . ?
N5 Fe1 N1 89.2(2) . . ?
N5 Fe1 N2 97.05(19) . . ?
N5 Fe1 N4 94.1(2) . . ?
N5 Fe1 N6 80.67(19) . . ?
N6 Fe1 N1 94.61(19) . . ?
N6 Fe1 N2 174.8(2) . . ?
N6 Fe1 N4 89.84(19) . . ?
C1 N1 Fe1 139.9(4) . . ?
C7 N1 Fe1 113.9(4) . . ?
C7 N1 C1 105.6(5) . . ?
C8 N2 Fe1 115.6(4) . . ?
C12 N2 Fe1 126.0(4) . . ?
C12 N2 C8 118.0(5) . . ?
C18 N3 Fe1 138.3(5) . . ?
C24 N3 Fe1 115.9(4) . . ?
C24 N3 C18 105.6(5) . . ?
C25 N4 Fe1 117.0(4) . . ?
C29 N4 Fe1 126.0(5) . . ?
C29 N4 C25 117.0(5) . . ?
C30 N5 Fe1 139.5(4) . . ?
C36 N5 Fe1 115.0(4) . . ?
C36 N5 C30 105.4(5) . . ?
C37 N6 Fe1 116.5(4) . . ?
C41 N6 Fe1 125.5(4) . . ?
C41 N6 C37 118.0(5) . . ?
C6 N7 C13 123.2(5) . . ?
C7 N7 C6 106.4(5) . . ?
C7 N7 C13 129.2(5) . . ?
C23 N8 C42 125.4(5) . . ?
C24 N8 C23 105.2(5) . . ?
C24 N8 C42 129.2(5) . . ?
C35 N9 C47 123.8(5) . . ?
C36 N9 C35 106.5(5) . . ?
C36 N9 C47 129.4(5) . . ?
N1 C1 C2 132.0(6) . . ?
N1 C1 C6 108.9(5) . . ?
C6 C1 C2 119.1(5) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(6) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.8 . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 H5 121.8 . . ?
N7 C6 C1 106.5(5) . . ?
C5 C6 N7 129.8(6) . . ?
C5 C6 C1 123.6(5) . . ?
N1 C7 N7 112.6(5) . . ?
N1 C7 C8 117.0(6) . . ?
N7 C7 C8 130.4(5) . . ?
N2 C8 C7 112.3(5) . . ?
N2 C8 C9 121.4(5) . . ?
C9 C8 C7 126.3(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(6) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 123.1(6) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N7 C13 H13A 109.2 . . ?
N7 C13 H13B 109.2 . . ?
N7 C13 C14 111.9(6) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 C16 114.2(6) . . ?
H14A C14 H14B 107.6 . . ?
C16 C14 H14A 108.7 . . ?
C16 C14 H14B 108.7 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C15 H15A 109.6 . . ?
C17 C15 H15B 109.6 . . ?
C17 C15 C16 110.2(9) . . ?
C14 C16 C15 112.1(7) . . ?
C14 C16 H16A 109.2 . . ?
C14 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C23 107.8(5) . . ?
C19 C18 N3 130.4(6) . . ?
C19 C18 C23 121.8(5) . . ?
C18 C19 H19 121.7 . . ?
C18 C19 C20 116.5(6) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.4(6) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 H22 122.2 . . ?
C21 C22 C23 115.7(6) . . ?
C23 C22 H22 122.2 . . ?
N8 C23 C18 107.7(5) . . ?
N8 C23 C22 130.8(6) . . ?
C18 C23 C22 121.4(6) . . ?
N3 C24 N8 113.6(5) . . ?
N3 C24 C25 117.0(5) . . ?
N8 C24 C25 129.2(6) . . ?
N4 C25 C24 109.6(5) . . ?
N4 C25 C26 123.4(5) . . ?
C26 C25 C24 126.9(6) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(7) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.3(7) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
N4 C29 C28 121.8(6) . . ?
N4 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N5 C30 C31 131.3(5) . . ?
N5 C30 C35 109.0(5) . . ?
C35 C30 C31 119.7(5) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.5(6) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(6) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(6) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 121.7 . . ?
C33 C34 C35 116.7(6) . . ?
C35 C34 H34 121.7 . . ?
N9 C35 C30 106.6(5) . . ?
N9 C35 C34 130.6(6) . . ?
C34 C35 C30 122.8(5) . . ?
N5 C36 N9 112.4(5) . . ?
N5 C36 C37 116.1(5) . . ?
N9 C36 C37 131.4(5) . . ?
N6 C37 C36 111.7(5) . . ?
N6 C37 C38 121.2(5) . . ?
C38 C37 C36 127.1(6) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
N6 C41 C40 123.6(6) . . ?
N6 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N8 C42 H42A 108.9 . . ?
N8 C42 H42B 108.9 . . ?
N8 C42 C43 113.2(5) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C42 115.2(6) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.8(8) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.8(10) . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 H47A 109.0 . . ?
N9 C47 H47B 109.0 . . ?
N9 C47 H47C 110.8 . . ?
N9 C47 H47D 110.8 . . ?
N9 C47 C48 113.0(7) . . ?
N9 C47 C48A 104.7(15) . . ?
H47A C47 H47B 107.8 . . ?
H47C C47 H47D 108.9 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C48A C47 H47C 110.8 . . ?
C48A C47 H47D 110.8 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C47 C48 C49 108.4(9) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C48 113.1(10) . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C49 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C51 C50 C49 106.5(13) . . ?
C51 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
O1 Cl1 O3 106.6(4) . . ?
O2 Cl1 O1 111.7(4) . . ?
O2 Cl1 O3 110.9(4) . . ?
O2 Cl1 O4 113.0(4) . . ?
O4 Cl1 O1 106.3(4) . . ?
O4 Cl1 O3 108.0(4) . . ?
O6 Cl2 O5 104.1(7) . . ?
O6 Cl2 O8 106.2(7) . . ?
O7 Cl2 O5 109.7(9) . . ?
O7 Cl2 O6 122.8(9) . . ?
O7 Cl2 O8 108.1(9) . . ?
O8 Cl2 O5 104.5(8) . . ?
O5A Cl2A O6A 118(2) . . ?
O5A Cl2A O8A 107(2) . . ?
O7A Cl2A O5A 117(2) . . ?
O7A Cl2A O6A 111(2) . . ?
O7A Cl2A O8A 101(2) . . ?
O8A Cl2A O6A 98.2(18) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C48A H48C 107.3 . . ?
C47 C48A H48D 107.3 . . ?
C47 C48A C49A 120(2) . . ?
H48C C48A H48D 106.9 . . ?
C49A C48A H48C 107.3 . . ?
C49A C48A H48D 107.3 . . ?
C48A C49A H49C 106.5 . . ?
C48A C49A H49D 106.5 . . ?
H49C C49A H49D 106.5 . . ?
C50A C49A C48A 123(3) . . ?
C50A C49A H49C 106.5 . . ?
C50A C49A H49D 106.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
C49A C50A H50C 107.9 . . ?
C49A C50A H50D 107.9 . . ?
C51A C50A C49A 118(4) . . ?
C51A C50A H50C 107.9 . . ?
C51A C50A H50D 107.9 . . ?
H50C C50A H50D 107.2 . . ?
O4 Cl1A O1A 110.6(13) . . ?
O4 Cl1A O2A 108.4(13) . . ?
O4 Cl1A O3A 107.8(13) . . ?
O1A Cl1A O2A 110.1(13) . . ?
O1A Cl1A O3A 111.3(13) . . ?
O3A Cl1A O2A 108.6(13) . . ?

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 N1 C1 C2 9.6(10) . . . . ?
Fe1 N1 C1 C6 -171.3(5) . . . . ?
Fe1 N1 C7 N7 174.1(4) . . . . ?
Fe1 N1 C7 C8 -7.5(6) . . . . ?
Fe1 N2 C8 C7 -5.4(6) . . . . ?
Fe1 N2 C8 C9 172.9(5) . . . . ?
Fe1 N2 C12 C11 -173.7(5) . . . . ?
Fe1 N3 C18 C19 2.8(10) . . . . ?
Fe1 N3 C18 C23 -177.2(4) . . . . ?
Fe1 N3 C24 N8 178.1(4) . . . . ?
Fe1 N3 C24 C25 -4.8(6) . . . . ?
Fe1 N4 C25 C24 6.4(6) . . . . ?
Fe1 N4 C25 C26 -175.3(5) . . . . ?
Fe1 N4 C29 C28 178.5(4) . . . . ?
Fe1 N5 C30 C31 -0.5(11) . . . . ?
Fe1 N5 C30 C35 179.9(5) . . . . ?
Fe1 N5 C36 N9 179.4(4) . . . . ?
Fe1 N5 C36 C37 -1.9(7) . . . . ?
Fe1 N6 C37 C36 -1.4(6) . . . . ?
Fe1 N6 C37 C38 179.2(4) . . . . ?
Fe1 N6 C41 C40 179.9(5) . . . . ?
N1 C1 C2 C3 -179.5(6) . . . . ?
N1 C1 C6 N7 0.7(6) . . . . ?
N1 C1 C6 C5 -179.9(6) . . . . ?
N1 C7 C8 N2 8.6(7) . . . . ?
N1 C7 C8 C9 -169.6(6) . . . . ?
N2 C8 C9 C10 1.4(10) . . . . ?
N3 C18 C19 C20 -179.8(6) . . . . ?
N3 C18 C23 N8 2.3(6) . . . . ?
N3 C18 C23 C22 -178.3(5) . . . . ?
N3 C24 C25 N4 -1.1(7) . . . . ?
N3 C24 C25 C26 -179.3(6) . . . . ?
N4 C25 C26 C27 -3.4(10) . . . . ?
N5 C30 C31 C32 179.9(6) . . . . ?
N5 C30 C35 N9 1.9(7) . . . . ?
N5 C30 C35 C34 -178.2(6) . . . . ?
N5 C36 C37 N6 2.2(8) . . . . ?
N5 C36 C37 C38 -178.5(6) . . . . ?
N6 C37 C38 C39 0.7(9) . . . . ?
N7 C7 C8 N2 -173.4(6) . . . . ?
N7 C7 C8 C9 8.4(10) . . . . ?
N7 C13 C14 C16 49.8(9) . . . . ?
N8 C24 C25 N4 175.5(5) . . . . ?
N8 C24 C25 C26 -2.8(10) . . . . ?
N8 C42 C43 C44 -65.7(8) . . . . ?
N9 C36 C37 N6 -179.4(6) . . . . ?
N9 C36 C37 C38 -0.1(11) . . . . ?
N9 C47 C48 C49 67.6(12) . . . . ?
N9 C47 C48A C49A -66(3) . . . . ?
C1 N1 C7 N7 0.8(6) . . . . ?
C1 N1 C7 C8 179.3(5) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C2 C1 C6 N7 180.0(5) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 N7 179.2(6) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C6 N7 C7 N1 -0.4(7) . . . . ?
C6 N7 C7 C8 -178.5(6) . . . . ?
C6 N7 C13 C14 -102.1(7) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
C7 N1 C1 C2 179.9(6) . . . . ?
C7 N1 C1 C6 -1.0(6) . . . . ?
C7 N7 C6 C1 -0.2(6) . . . . ?
C7 N7 C6 C5 -179.5(6) . . . . ?
C7 N7 C13 C14 63.4(9) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
C8 N2 C12 C11 -0.8(9) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 N2 1.7(10) . . . . ?
C12 N2 C8 C7 -179.0(5) . . . . ?
C12 N2 C8 C9 -0.7(9) . . . . ?
C13 N7 C6 C1 168.1(6) . . . . ?
C13 N7 C6 C5 -11.1(10) . . . . ?
C13 N7 C7 N1 -167.8(6) . . . . ?
C13 N7 C7 C8 14.1(11) . . . . ?
C13 C14 C16 C15 177.5(7) . . . . ?
C17 C15 C16 C14 170.6(8) . . . . ?
C18 N3 C24 N8 2.2(6) . . . . ?
C18 N3 C24 C25 179.3(5) . . . . ?
C18 C19 C20 C21 -1.8(9) . . . . ?
C19 C18 C23 N8 -177.7(5) . . . . ?
C19 C18 C23 C22 1.8(9) . . . . ?
C19 C20 C21 C22 1.7(10) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 N8 177.5(6) . . . . ?
C21 C22 C23 C18 -1.9(8) . . . . ?
C23 N8 C24 N3 -0.8(6) . . . . ?
C23 N8 C24 C25 -177.4(6) . . . . ?
C23 N8 C42 C43 102.1(7) . . . . ?
C23 C18 C19 C20 0.1(8) . . . . ?
C24 N3 C18 C19 177.3(6) . . . . ?
C24 N3 C18 C23 -2.7(6) . . . . ?
C24 N8 C23 C18 -0.9(6) . . . . ?
C24 N8 C23 C22 179.7(6) . . . . ?
C24 N8 C42 C43 -83.3(8) . . . . ?
C24 C25 C26 C27 174.6(6) . . . . ?
C25 N4 C29 C28 -1.3(8) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C26 C27 C28 C29 4.0(10) . . . . ?
C27 C28 C29 N4 -3.0(9) . . . . ?
C29 N4 C25 C24 -173.8(5) . . . . ?
C29 N4 C25 C26 4.5(9) . . . . ?
C30 N5 C36 N9 0.3(7) . . . . ?
C30 N5 C36 C37 179.0(5) . . . . ?
C30 C31 C32 C33 -0.9(9) . . . . ?
C31 C30 C35 N9 -177.8(5) . . . . ?
C31 C30 C35 C34 2.1(9) . . . . ?
C31 C32 C33 C34 0.8(10) . . . . ?
C32 C33 C34 C35 0.7(10) . . . . ?
C33 C34 C35 N9 177.7(6) . . . . ?
C33 C34 C35 C30 -2.2(9) . . . . ?
C35 N9 C36 N5 0.9(7) . . . . ?
C35 N9 C36 C37 -177.6(6) . . . . ?
C35 N9 C47 C48 -101.9(8) . . . . ?
C35 N9 C47 C48A -77.8(13) . . . . ?
C35 C30 C31 C32 -0.5(9) . . . . ?
C36 N5 C30 C31 178.3(6) . . . . ?
C36 N5 C30 C35 -1.3(6) . . . . ?
C36 N9 C35 C30 -1.7(6) . . . . ?
C36 N9 C35 C34 178.5(7) . . . . ?
C36 N9 C47 C48 71.8(10) . . . . ?
C36 N9 C47 C48A 96.0(13) . . . . ?
C36 C37 C38 C39 -178.6(6) . . . . ?
C37 N6 C41 C40 -0.5(9) . . . . ?
C37 C38 C39 C40 0.1(10) . . . . ?
C38 C39 C40 C41 -1.0(10) . . . . ?
C39 C40 C41 N6 1.2(10) . . . . ?
C41 N6 C37 C36 178.9(5) . . . . ?
C41 N6 C37 C38 -0.5(9) . . . . ?
C42 N8 C23 C18 174.7(5) . . . . ?
C42 N8 C23 C22 -4.7(10) . . . . ?
C42 N8 C24 N3 -176.3(5) . . . . ?
C42 N8 C24 C25 7.1(10) . . . . ?
C42 C43 C44 C45 -176.9(7) . . . . ?
C43 C44 C45 C46 -178.5(8) . . . . ?
C47 N9 C35 C30 173.3(5) . . . . ?
C47 N9 C35 C34 -6.5(10) . . . . ?
C47 N9 C36 N5 -173.7(6) . . . . ?
C47 N9 C36 C37 7.8(11) . . . . ?
C47 C48 C49 C50 178.9(11) . . . . ?
C47 C48A C49A C50A 178(3) . . . . ?
C48 C49 C50 C51 70.7(17) . . . . ?
C48A C49A C50A C51A -77(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 566 electrons were 
found in a volume of 1888Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3NO2] per formula unit 
which account for 512 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.965 943.8 283.4 '8 CH3NO2'
2 0.500 0.000 -0.780 943.8 283.4 '8 CH3NO2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.496

# start Validation Reply Form
_vrf_PLAT430_01                  
;
RESPONSE: This alert is due to the disorder of the perchlorate anion, which was
 modeled over two positions. However, the disorder of this anion is more complex. 
;
_vrf_PLAT084_01                  
;
RESPONSE: The diffraction data were strongly affected by solvent loss, which 
occurred within seconds after the crystal was taken out of the solution.
;

####################################################################### 
# 
# 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_03
_database_code_depnum_ccdc_archive 'CCDC 2352250'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H57 Fe N9, 2(C F3 O3 S)'
_chemical_formula_sum            'C53 H57 F6 Fe N9 O6 S2'
_chemical_formula_weight         1150.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   15.6483(3)
_cell_length_b                   22.5038(3)
_cell_length_c                   17.2162(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.119(3)
_cell_angle_gamma                90
_cell_volume                     5443.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      68.8670
_cell_measurement_theta_min      3.7030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15717
_diffrn_reflns_point_group_measured_fraction_full 0.712
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.689
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_temperature      200.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.418
_reflns_Friedel_fraction_full    0.425
_reflns_Friedel_fraction_max     0.414
_reflns_number_gt                6628
_reflns_number_total             7196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.062
_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)+(0.0826P)²+5.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1401
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C43-C44 \\sim C44-C45 \\sim C45-C46
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41
 with sigma of 0.04
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 N8-C37 \\sim N8-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 N8-C38 \\sim N8-C38A
 with sigma of 0.04
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-O6 \\sim S2A-O6A
 with sigma of 0.02
 S2-O5 \\sim S2A-O5A
 with sigma of 0.02
 S2-C53 \\sim S2A-C53A
 with sigma of 0.02
 F4-C53 \\sim F4A-C53A
 with sigma of 0.02
 F5-C53 \\sim F5A-C53A
 with sigma of 0.02
 C53-F6 \\sim C53A-F6A
 with sigma of 0.02
 C53-F4 \\sim C53A-F4A \\sim C53-F5 \\sim C53A-F5A \\sim C53-F6 \\sim C53A-F6A
 with sigma of 0.02
 O4-O6 \\sim O4A-O6A \\sim O4-O5 \\sim O4A-O5A \\sim O6-O5 \\sim O6A-O5A
 with sigma of 0.04
 O4-S2 \\sim O4A-S2A \\sim O6-S2 \\sim O6A-S2A \\sim O5-S2 \\sim O5A-S2A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A \\sim F5-F6 \\sim F5A-F6A \\sim F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 S1-O1 \\sim S1-O1A \\sim S1-O3 \\sim S1-O3A \\sim S1-O2 \\sim S1-O2A
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37A \\sim C38A \\sim C37 \\sim C38 \\sim C39 \\sim C39A \\sim C40A \\sim C40
\\sim C41: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4 \\sim O6 \\sim O5: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C53 \\sim S2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O2 \\sim O2A \\sim O1 \\sim O1A \\sim O3 \\sim O3A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C39) = Uanis(C39A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(F4A) = Uanis(F4) = Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
Uanis(O4A) = Uanis(O5) = Uanis(O5A) = Uanis(O6A) = Uanis(O6) = Uanis(O4)
Uanis(S2) = Uanis(S2A)
Uanis(C53A) = Uanis(C53)
Uanis(O1) = Uanis(O1A)
Uanis(O3A) = Uanis(O3)
4. Rigid body (RIGU) restrains
 C43, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(O4A)=Sof(O6A)=Sof(S2A)=Sof(O5A)=Sof(F6A)=Sof(C53A)=Sof(F5A)=Sof(F4A)=1-
 FVAR(2)
 Sof(S2)=Sof(O4)=Sof(O6)=Sof(O5)=Sof(F4)=Sof(F5)=Sof(C53)=Sof(F6)=FVAR(2)
 Sof(O2A)=Sof(O3A)=Sof(O1A)=1-FVAR(3)
 Sof(O1)=Sof(O3)=Sof(O2)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C37(H37A,H37B), C39(H39A,H39B), C38(H38A,
 H38B), C50(H50A,H50B), C49(H49A,H49B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D), C40(H40A,H40B), C40A(H40C,H40D)
6.b Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C33(H33), C3(H3), C11(H11), C32(H32), C13(H13), C8(H8), C35(H35),
 C10(H10), C25(H25), C34(H34), C26(H26), C1(H1), C2(H2), C14(H14), C23(H23),
 C15(H15), C21(H21), C28(H28), C9(H9), C27(H27), C20(H20), C22(H22), C16(H16)
6.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41(H41D,H41E,H41F), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44394(5) 0.40966(3) 0.57180(5) 0.04074(19) Uani 1 1 d . . . . .
S1 S 0.59609(13) 0.07657(8) 0.45096(12) 0.0674(5) Uani 1 1 d D . . . .
N2 N 0.4367(4) 0.32230(18) 0.5652(3) 0.0454(9) Uani 1 1 d . . . . .
N1 N 0.5155(3) 0.39548(19) 0.5034(3) 0.0405(9) Uani 1 1 d . . . A 1
N8 N 0.7113(3) 0.4571(2) 0.7330(3) 0.0530(11) Uani 1 1 d D . . . .
N3 N 0.5703(3) 0.4102(2) 0.6737(3) 0.0454(11) Uani 1 1 d . . . . .
N5 N 0.3170(3) 0.41267(18) 0.4721(3) 0.0453(11) Uani 1 1 d . . . . .
C6 C 0.5368(4) 0.3386(2) 0.5001(3) 0.0439(11) Uani 1 1 d . . . . .
N4 N 0.4680(3) 0.4957(2) 0.5830(3) 0.0493(11) Uani 1 1 d . . . . .
C7 C 0.6168(4) 0.3870(3) 0.4439(4) 0.0527(13) Uani 1 1 d . . . . .
C31 C 0.2767(4) 0.4026(2) 0.3848(4) 0.0460(12) Uani 1 1 d . . . . .
C5 C 0.4894(4) 0.2953(2) 0.5302(4) 0.0450(12) Uani 1 1 d . . . . .
N6 N 0.3657(4) 0.4200(2) 0.6357(3) 0.0505(11) Uani 1 1 d . . . . .
C4 C 0.4929(5) 0.2339(3) 0.5254(4) 0.0603(16) Uani 1 1 d . . . . .
H4 H 0.5324 0.2155 0.5034 0.072 Uiso 1 1 calc R U . . .
N7 N 0.5973(4) 0.3316(2) 0.4634(3) 0.0541(11) Uani 1 1 d . . . . .
N9 N 0.1609(3) 0.4012(2) 0.4268(3) 0.0492(11) Uani 1 1 d . . . . .
C18 C 0.6146(4) 0.4615(2) 0.6819(4) 0.0473(12) Uani 1 1 d . . . . .
C33 C 0.2557(5) 0.3905(3) 0.2396(4) 0.0647(16) Uani 1 1 d . . . . .
H33 H 0.2806 0.3892 0.1983 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6389(4) 0.3684(3) 0.7221(4) 0.0508(13) Uani 1 1 d . . . . .
C36 C 0.1786(4) 0.3948(2) 0.3556(4) 0.0483(12) Uani 1 1 d . . . . .
C30 C 0.2460(4) 0.4124(2) 0.4954(4) 0.0454(12) Uani 1 1 d . . . . .
C12 C 0.5649(4) 0.4272(2) 0.4681(3) 0.0453(11) Uani 1 1 d . . . . .
C3 C 0.4373(6) 0.1996(2) 0.5534(4) 0.0632(17) Uani 1 1 d . . . . .
H3 H 0.4378 0.1575 0.5498 0.076 Uiso 1 1 calc R U . . .
C47 C 0.0679(4) 0.3902(3) 0.4275(5) 0.0558(14) Uani 1 1 d . . . . .
H47A H 0.0178 0.3872 0.3672 0.067 Uiso 1 1 calc R U . . .
H47B H 0.0521 0.4241 0.4553 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5681(5) 0.4885(3) 0.4532(4) 0.0542(14) Uani 1 1 d . . . . .
H11 H 0.5319 0.5162 0.4680 0.065 Uiso 1 1 calc R U . . .
O1 O 0.5240(6) 0.0306(3) 0.4192(6) 0.110(3) Uani 0.831(8) 1 d D U P B 1
C17 C 0.5580(4) 0.5126(2) 0.6386(4) 0.0484(12) Uani 1 1 d . . . . .
C32 C 0.3166(5) 0.4000(3) 0.3260(4) 0.0539(13) Uani 1 1 d . . . . .
H32 H 0.3831 0.4047 0.3449 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4036(4) 0.5381(3) 0.5413(5) 0.0589(15) Uani 1 1 d . . . . .
H13 H 0.3404 0.5266 0.5033 0.071 Uiso 1 1 calc R U . . .
F2 F 0.5603(7) 0.0952(5) 0.2920(5) 0.187(4) Uani 1 1 d . . . . .
C52 C 0.6298(8) 0.0826(4) 0.3659(6) 0.091(3) Uani 1 1 d . . . . .
F1 F 0.6925(7) 0.1238(4) 0.3777(6) 0.165(3) Uani 1 1 d . . . . .
C8 C 0.6773(6) 0.4065(4) 0.4077(5) 0.0704(19) Uani 1 1 d . . . . .
H8 H 0.7146 0.3794 0.3933 0.084 Uiso 1 1 calc R U . . .
C48 C 0.0694(5) 0.3330(3) 0.4761(5) 0.0608(15) Uani 1 1 d . . . . .
H48A H 0.1144 0.3383 0.5378 0.073 Uiso 1 1 calc R U . . .
H48B H 0.0053 0.3268 0.4729 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1174(5) 0.3843(3) 0.2682(4) 0.0626(16) Uani 1 1 d . . . . .
H35 H 0.0510 0.3785 0.2490 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6264(5) 0.5066(3) 0.4158(5) 0.0672(17) Uani 1 1 d . . . . .
H10 H 0.6299 0.5477 0.4046 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3996(5) 0.4307(3) 0.7206(4) 0.0609(15) Uani 1 1 d . . . . .
H25 H 0.4664 0.4287 0.7556 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2705(4) 0.4233(2) 0.5859(4) 0.0507(13) Uani 1 1 d . . . . .
C34 C 0.1573(5) 0.3828(3) 0.2123(5) 0.0709(18) Uani 1 1 d . . . . .
H34 H 0.1174 0.3763 0.1526 0.085 Uiso 1 1 calc R U . . .
C26 C 0.3420(6) 0.4443(4) 0.7588(5) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.3682 0.4498 0.8196 0.089 Uiso 1 1 calc R U . . .
O3 O 0.5537(6) 0.1317(3) 0.4502(6) 0.105(3) Uani 0.831(8) 1 d D U P B 1
C1 C 0.3835(5) 0.2874(3) 0.5906(4) 0.0566(15) Uani 1 1 d . . . . .
H1 H 0.3445 0.3060 0.6129 0.068 Uiso 1 1 calc R U . . .
C2 C 0.3824(5) 0.2270(3) 0.5860(5) 0.0640(17) Uani 1 1 d . . . . .
H2 H 0.3442 0.2043 0.6052 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4260(6) 0.5979(3) 0.5519(6) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.3791 0.6269 0.5208 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6318(5) 0.3086(3) 0.7392(4) 0.0619(15) Uani 1 1 d . . . . .
H23 H 0.5719 0.2891 0.7173 0.074 Uiso 1 1 calc R U . . .
C37 C 0.7932(7) 0.4934(5) 0.7442(9) 0.053(3) Uani 0.641(9) 1 d D U P C 1
H37A H 0.8505 0.4792 0.7949 0.064 Uiso 0.641(9) 1 calc R U P C 1
H37B H 0.7817 0.5352 0.7549 0.064 Uiso 0.641(9) 1 calc R U P C 1
C15 C 0.5170(6) 0.6151(3) 0.6079(6) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.5333 0.6561 0.6160 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7279(4) 0.3977(3) 0.7587(4) 0.0554(14) Uani 1 1 d . . . . .
C39 C 0.8908(7) 0.5285(5) 0.6718(8) 0.068(2) Uani 0.641(9) 1 d D U P C 1
H39A H 0.9490 0.5161 0.7232 0.082 Uiso 0.641(9) 1 calc R U P C 1
H39B H 0.8769 0.5702 0.6807 0.082 Uiso 0.641(9) 1 calc R U P C 1
C21 C 0.8035(6) 0.3087(4) 0.8231(5) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.8596 0.2868 0.8566 0.104 Uiso 1 1 calc R U . . .
F3 F 0.6701(8) 0.0323(3) 0.3571(6) 0.171(4) Uani 1 1 d . . . . .
C41 C 0.9352(8) 0.4636(5) 0.5663(8) 0.105(3) Uani 1 1 d D U . . .
H41A H 0.9990 0.4524 0.6095 0.158 Uiso 0.641(9) 1 calc R U P C 1
H41B H 0.9340 0.4648 0.5089 0.158 Uiso 0.641(9) 1 calc R U P C 1
H41C H 0.8889 0.4343 0.5663 0.158 Uiso 0.641(9) 1 calc R U P C 1
H41D H 0.9822 0.4433 0.6177 0.158 Uiso 0.359(9) 1 calc R U P C 2
H41E H 0.9675 0.4828 0.5355 0.158 Uiso 0.359(9) 1 calc R U P C 2
H41F H 0.8891 0.4346 0.5281 0.158 Uiso 0.359(9) 1 calc R U P C 2
C28 C 0.2087(5) 0.4390(3) 0.6204(5) 0.0607(15) Uani 1 1 d . . . . .
H28 H 0.1422 0.4421 0.5846 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6794(6) 0.4663(4) 0.3944(5) 0.0731(19) Uani 1 1 d . . . . .
H9 H 0.7188 0.4807 0.3696 0.088 Uiso 1 1 calc R U . . .
C27 C 0.2461(6) 0.4499(3) 0.7086(6) 0.079(2) Uani 1 1 d . . . . .
H27 H 0.2055 0.4612 0.7339 0.095 Uiso 1 1 calc R U . . .
C38 C 0.8098(7) 0.4900(5) 0.6638(7) 0.063(2) Uani 0.641(9) 1 d D U P C 1
H38A H 0.8234 0.4483 0.6545 0.075 Uiso 0.641(9) 1 calc R U P C 1
H38B H 0.7514 0.5026 0.6128 0.075 Uiso 0.641(9) 1 calc R U P C 1
C20 C 0.8118(5) 0.3677(4) 0.8101(5) 0.0728(19) Uani 1 1 d . . . . .
H20 H 0.8716 0.3874 0.8349 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7152(6) 0.2787(4) 0.7890(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.7132 0.2375 0.8005 0.095 Uiso 1 1 calc R U . . .
C50 C 0.0890(7) 0.2223(3) 0.4877(6) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.1325 0.2252 0.5502 0.104 Uiso 1 1 calc R U . . .
H50B H 0.0233 0.2190 0.4817 0.104 Uiso 1 1 calc R U . . .
C49 C 0.0971(5) 0.2783(3) 0.4430(5) 0.0665(17) Uani 1 1 d . . . . .
H49A H 0.1635 0.2826 0.4514 0.080 Uiso 1 1 calc R U . . .
H49B H 0.0558 0.2746 0.3802 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5844(5) 0.5725(3) 0.6523(5) 0.0653(16) Uani 1 1 d . . . . .
H16 H 0.6474 0.5836 0.6913 0.078 Uiso 1 1 calc R U . . .
C51 C 0.1126(9) 0.1669(3) 0.4517(7) 0.105(3) Uani 1 1 d . . . . .
H51A H 0.0666 0.1620 0.3910 0.158 Uiso 1 1 calc R U . . .
H51B H 0.1097 0.1323 0.4850 0.158 Uiso 1 1 calc R U . . .
H51C H 0.1768 0.1704 0.4557 0.158 Uiso 1 1 calc R U . . .
C42 C 0.6385(7) 0.2766(4) 0.4500(6) 0.086(2) Uani 1 1 d . . . . .
H42A H 0.5875 0.2464 0.4253 0.103 Uiso 1 1 calc R U . . .
H42B H 0.6632 0.2840 0.4069 0.103 Uiso 1 1 calc R U . . .
O2 O 0.6780(7) 0.0620(7) 0.5214(6) 0.147(6) Uani 0.831(8) 1 d D U P B 1
C43 C 0.7150(8) 0.2524(5) 0.5278(10) 0.134(5) Uani 1 1 d D U . . .
H43A H 0.6887 0.2431 0.5692 0.161 Uiso 1 1 calc R U . D 1
H43B H 0.7353 0.2143 0.5124 0.161 Uiso 1 1 calc R U . D 1
C44 C 0.7957(10) 0.2873(6) 0.5704(9) 0.148(5) Uani 1 1 d D U . E 1
H44A H 0.7795 0.3214 0.5979 0.178 Uiso 1 1 calc R U . E 1
H44B H 0.8158 0.3034 0.5275 0.178 Uiso 1 1 calc R U . E 1
C46 C 0.9659(14) 0.2853(11) 0.6813(18) 0.259(13) Uani 1 1 d D U . E 1
H46A H 1.0172 0.2617 0.7251 0.388 Uiso 1 1 calc R U . E 1
H46B H 0.9849 0.2979 0.6366 0.388 Uiso 1 1 calc R U . E 1
H46C H 0.9537 0.3204 0.7086 0.388 Uiso 1 1 calc R U . E 1
C45 C 0.8836(11) 0.2510(8) 0.6437(14) 0.206(9) Uani 1 1 d D U . E 1
H45A H 0.8655 0.2377 0.6893 0.247 Uiso 1 1 calc R U . E 1
H45B H 0.8966 0.2152 0.6173 0.247 Uiso 1 1 calc R U . E 1
C37A C 0.7766(16) 0.5093(9) 0.7485(18) 0.053(3) Uani 0.359(9) 1 d D U P C 2
H37C H 0.8358 0.5008 0.8013 0.064 Uiso 0.359(9) 1 calc R U P C 2
H37D H 0.7462 0.5439 0.7617 0.064 Uiso 0.359(9) 1 calc R U P C 2
C38A C 0.8051(13) 0.5282(9) 0.6786(13) 0.063(2) Uani 0.359(9) 1 d D U P C 2
H38C H 0.7478 0.5415 0.6271 0.075 Uiso 0.359(9) 1 calc R U P C 2
H38D H 0.8493 0.5624 0.6998 0.075 Uiso 0.359(9) 1 calc R U P C 2
C39A C 0.8522(16) 0.4793(9) 0.6525(15) 0.068(2) Uani 0.359(9) 1 d D U P C 2
H39C H 0.8061 0.4470 0.6233 0.082 Uiso 0.359(9) 1 calc R U P C 2
H39D H 0.9060 0.4625 0.7041 0.082 Uiso 0.359(9) 1 calc R U P C 2
C40 C 0.9096(13) 0.5249(7) 0.5883(13) 0.082(4) Uani 0.641(9) 1 d D U P C 1
H40A H 0.8519 0.5391 0.5380 0.099 Uiso 0.641(9) 1 calc R U P C 1
H40B H 0.9620 0.5526 0.5963 0.099 Uiso 0.641(9) 1 calc R U P C 1
C40A C 0.888(2) 0.5062(14) 0.591(2) 0.087(8) Uani 0.359(9) 1 d D U P C 2
H40C H 0.8335 0.5220 0.5392 0.105 Uiso 0.359(9) 1 calc R U P C 2
H40D H 0.9317 0.5395 0.6200 0.105 Uiso 0.359(9) 1 calc R U P C 2
S2 S 0.3155(2) 0.18315(14) 0.7663(2) 0.0774(9) Uani 0.697(4) 1 d D U P F 1
O4 O 0.4069(7) 0.1943(4) 0.7680(6) 0.0947(15) Uani 0.697(4) 1 d D . P F 1
O6 O 0.2473(6) 0.1677(4) 0.6806(6) 0.0947(15) Uani 0.697(4) 1 d D . P F 1
O5 O 0.3189(6) 0.1477(4) 0.8324(6) 0.0947(15) Uani 0.697(4) 1 d D . P F 1
F4 F 0.2629(12) 0.2926(5) 0.7172(8) 0.145(3) Uani 0.697(4) 1 d D . P F 1
F5 F 0.3290(10) 0.2746(4) 0.8577(7) 0.145(3) Uani 0.697(4) 1 d D . P F 1
C53 C 0.2748(9) 0.2578(7) 0.7808(8) 0.096(4) Uani 0.697(4) 1 d D U P F 1
F6 F 0.1934(8) 0.2566(6) 0.7814(8) 0.184(6) Uani 0.697(4) 1 d D . P F 1
O4A O 0.3342(13) 0.1782(10) 0.8761(11) 0.0947(15) Uani 0.303(4) 1 d D . P F 2
O6A O 0.3634(15) 0.1799(11) 0.7601(14) 0.0947(15) Uani 0.303(4) 1 d D . P F 2
S2A S 0.2842(5) 0.1926(4) 0.7821(6) 0.0774(9) Uani 0.303(4) 1 d D . P F 2
O5A O 0.1953(11) 0.1792(9) 0.7467(12) 0.0947(15) Uani 0.303(4) 1 d D . P F 2
F6A F 0.258(2) 0.2917(19) 0.7066(18) 0.184(6) Uani 0.303(4) 1 d D . P F 2
C53A C 0.307(2) 0.2709(10) 0.7804(17) 0.096(4) Uani 0.303(4) 1 d D . P F 2
F5A F 0.311(2) 0.3041(9) 0.8399(16) 0.145(3) Uani 0.303(4) 1 d D . P F 2
F4A F 0.3899(18) 0.2860(8) 0.7912(15) 0.145(3) Uani 0.303(4) 1 d D . P F 2
O2A O 0.669(2) 0.0355(14) 0.489(3) 0.096(16) Uani 0.169(8) 1 d D U P B 2
O3A O 0.642(2) 0.1282(13) 0.503(3) 0.105(3) Uani 0.169(8) 1 d D U P B 2
O1A O 0.5018(16) 0.0725(16) 0.432(3) 0.110(3) Uani 0.169(8) 1 d D U P B 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 N2 1.969(4) . ?
Fe1 N1 1.975(4) . ?
Fe1 N3 1.983(5) . ?
Fe1 N5 1.974(5) . ?
Fe1 N4 1.966(5) . ?
Fe1 N6 1.987(5) . ?
S1 O1 1.449(7) . ?
S1 C52 1.767(10) . ?
S1 O3 1.404(6) . ?
S1 O2 1.361(9) . ?
S1 O2A 1.389(17) . ?
S1 O3A 1.454(18) . ?
S1 O1A 1.368(18) . ?
N2 C5 1.359(7) . ?
N2 C1 1.349(7) . ?
N1 C6 1.329(7) . ?
N1 C12 1.375(7) . ?
N8 C18 1.379(7) . ?
N8 C37 1.461(11) . ?
N8 C19 1.395(9) . ?
N8 C37A 1.502(18) . ?
N3 C18 1.323(7) . ?
N3 C24 1.394(7) . ?
N5 C31 1.370(8) . ?
N5 C30 1.336(7) . ?
C6 C5 1.452(8) . ?
C6 N7 1.360(7) . ?
N4 C17 1.363(7) . ?
N4 C13 1.343(8) . ?
C7 N7 1.361(8) . ?
C7 C12 1.396(8) . ?
C7 C8 1.413(9) . ?
C31 C36 1.401(8) . ?
C31 C32 1.404(8) . ?
C5 C4 1.387(8) . ?
N6 C25 1.339(8) . ?
N6 C29 1.354(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(10) . ?
N7 C42 1.460(8) . ?
N9 C36 1.378(8) . ?
N9 C30 1.359(8) . ?
N9 C47 1.481(7) . ?
C18 C17 1.442(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(9) . ?
C33 C34 1.408(10) . ?
C24 C23 1.393(9) . ?
C24 C19 1.413(9) . ?
C36 C35 1.403(9) . ?
C30 C29 1.453(8) . ?
C12 C11 1.408(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.361(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.529(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(9) . ?
C17 C16 1.398(8) . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
F2 C52 1.289(13) . ?
C52 F1 1.299(11) . ?
C52 F3 1.337(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.498(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.360(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(9) . ?
C29 C28 1.385(8) . ?
C34 H34 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.369(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(9) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(11) . ?
C19 C20 1.392(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.491(12) . ?
C39 C40 1.591(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.362(12) . ?
C21 C22 1.413(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C41 C40 1.530(19) . ?
C41 C40A 1.39(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(11) . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.511(9) . ?
C50 C51 1.508(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C16 H16 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.453(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.391(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.620(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.39(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.52(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.498(18) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.52(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
S2 O4 1.440(9) . ?
S2 O6 1.431(9) . ?
S2 O5 1.372(9) . ?
S2 C53 1.852(16) . ?
F4 C53 1.292(13) . ?
F5 C53 1.276(13) . ?
C53 F6 1.278(13) . ?
O4A S2A 1.491(16) . ?
O6A S2A 1.475(17) . ?
S2A O5A 1.285(15) . ?
S2A C53A 1.80(2) . ?
F6A C53A 1.250(18) . ?
C53A F5A 1.245(18) . ?
C53A F4A 1.275(19) . ?

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
N2 Fe1 N1 80.7(2) . . ?
N2 Fe1 N3 93.8(2) . . ?
N2 Fe1 N5 88.5(2) . . ?
N2 Fe1 N6 96.6(2) . . ?
N1 Fe1 N3 85.56(18) . . ?
N1 Fe1 N6 176.2(2) . . ?
N3 Fe1 N6 97.3(2) . . ?
N5 Fe1 N1 96.02(19) . . ?
N5 Fe1 N3 177.38(18) . . ?
N5 Fe1 N6 81.2(2) . . ?
N4 Fe1 N2 173.0(2) . . ?
N4 Fe1 N1 94.79(19) . . ?
N4 Fe1 N3 80.5(2) . . ?
N4 Fe1 N5 97.31(19) . . ?
N4 Fe1 N6 88.19(19) . . ?
O1 S1 C52 102.1(5) . . ?
O3 S1 O1 110.0(5) . . ?
O3 S1 C52 103.7(5) . . ?
O2 S1 O1 115.8(7) . . ?
O2 S1 C52 104.5(6) . . ?
O2 S1 O3 118.5(7) . . ?
O2A S1 C52 87(2) . . ?
O2A S1 O3A 99(2) . . ?
O3A S1 C52 101.9(18) . . ?
O1A S1 C52 120(2) . . ?
O1A S1 O2A 130(3) . . ?
O1A S1 O3A 113(2) . . ?
C5 N2 Fe1 116.1(4) . . ?
C1 N2 Fe1 126.2(4) . . ?
C1 N2 C5 117.7(5) . . ?
C6 N1 Fe1 113.6(4) . . ?
C6 N1 C12 106.2(4) . . ?
C12 N1 Fe1 139.1(4) . . ?
C18 N8 C37 134.1(7) . . ?
C18 N8 C19 105.8(5) . . ?
C18 N8 C37A 121.7(11) . . ?
C19 N8 C37 117.7(6) . . ?
C19 N8 C37A 132.5(11) . . ?
C18 N3 Fe1 111.8(4) . . ?
C18 N3 C24 107.1(5) . . ?
C24 N3 Fe1 136.9(4) . . ?
C31 N5 Fe1 138.6(4) . . ?
C30 N5 Fe1 113.0(4) . . ?
C30 N5 C31 106.7(5) . . ?
N1 C6 C5 116.9(5) . . ?
N1 C6 N7 111.9(5) . . ?
N7 C6 C5 131.1(5) . . ?
C17 N4 Fe1 115.9(4) . . ?
C13 N4 Fe1 125.6(4) . . ?
C13 N4 C17 118.5(5) . . ?
N7 C7 C12 107.3(5) . . ?
N7 C7 C8 131.3(6) . . ?
C12 C7 C8 121.4(6) . . ?
N5 C31 C36 108.5(5) . . ?
N5 C31 C32 131.5(5) . . ?
C36 C31 C32 120.1(5) . . ?
N2 C5 C6 111.3(4) . . ?
N2 C5 C4 121.3(5) . . ?
C4 C5 C6 127.3(5) . . ?
C25 N6 Fe1 125.5(4) . . ?
C25 N6 C29 118.6(5) . . ?
C29 N6 Fe1 115.5(4) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.7(6) . . ?
C3 C4 H4 120.6 . . ?
C6 N7 C42 128.3(6) . . ?
C7 N7 C6 106.5(4) . . ?
C7 N7 C42 125.2(6) . . ?
C36 N9 C47 124.9(5) . . ?
C30 N9 C36 106.8(5) . . ?
C30 N9 C47 128.0(5) . . ?
N8 C18 C17 129.8(5) . . ?
N3 C18 N8 112.4(5) . . ?
N3 C18 C17 117.8(5) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
N3 C24 C19 107.5(5) . . ?
C23 C24 N3 131.7(6) . . ?
C23 C24 C19 120.7(6) . . ?
C31 C36 C35 121.9(6) . . ?
N9 C36 C31 106.6(5) . . ?
N9 C36 C35 131.5(6) . . ?
N5 C30 N9 111.5(5) . . ?
N5 C30 C29 117.3(5) . . ?
N9 C30 C29 131.2(5) . . ?
N1 C12 C7 108.1(5) . . ?
N1 C12 C11 131.4(5) . . ?
C7 C12 C11 120.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
N9 C47 H47A 109.3 . . ?
N9 C47 H47B 109.3 . . ?
N9 C47 C48 111.5(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C12 C11 H11 121.4 . . ?
C10 C11 C12 117.1(6) . . ?
C10 C11 H11 121.4 . . ?
N4 C17 C18 110.5(5) . . ?
N4 C17 C16 121.6(6) . . ?
C16 C17 C18 127.7(6) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.8(6) . . ?
C33 C32 H32 121.1 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
F2 C52 S1 113.9(9) . . ?
F2 C52 F1 104.4(9) . . ?
F2 C52 F3 108.0(10) . . ?
F1 C52 S1 113.9(7) . . ?
F1 C52 F3 105.1(10) . . ?
F3 C52 S1 110.9(6) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.7(6) . . ?
C9 C8 H8 121.7 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C47 114.8(6) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C36 C35 H35 121.5 . . ?
C34 C35 C36 117.0(6) . . ?
C34 C35 H35 121.5 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.2 . . ?
N6 C25 H25 118.7 . . ?
N6 C25 C26 122.5(7) . . ?
C26 C25 H25 118.7 . . ?
N6 C29 C30 111.5(5) . . ?
N6 C29 C28 121.6(6) . . ?
C28 C29 C30 126.8(6) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
N2 C1 H1 118.1 . . ?
N2 C1 C2 123.8(6) . . ?
C2 C1 H1 118.1 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.5(7) . . ?
C22 C23 H23 121.3 . . ?
N8 C37 H37A 109.6 . . ?
N8 C37 H37B 109.6 . . ?
N8 C37 C38 110.1(8) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
N8 C19 C24 107.2(5) . . ?
C20 C19 N8 131.1(7) . . ?
C20 C19 C24 121.7(7) . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.0(10) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C20 C21 H21 118.5 . . ?
C20 C21 C22 123.1(8) . . ?
C22 C21 H21 118.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C40A C41 H41D 109.5 . . ?
C40A C41 H41E 109.5 . . ?
C40A C41 H41F 109.5 . . ?
C29 C28 H28 120.8 . . ?
C29 C28 C27 118.4(6) . . ?
C27 C28 H28 120.8 . . ?
C8 C9 C10 122.6(6) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 C37 111.5(9) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C19 C20 H20 121.8 . . ?
C21 C20 C19 116.4(8) . . ?
C21 C20 H20 121.8 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
H50A C50 H50B 107.8 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C51 C50 C49 113.0(8) . . ?
C48 C49 C50 112.9(7) . . ?
C48 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(7) . . ?
C15 C16 H16 120.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C42 H42A 108.7 . . ?
N7 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 N7 114.4(8) . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C44 C43 C42 117.5(13) . . ?
C44 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C43 C44 C45 112.8(14) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 C44 112.1(19) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N8 C37A H37C 107.4 . . ?
N8 C37A H37D 107.4 . . ?
N8 C37A C38A 119.6(17) . . ?
H37C C37A H37D 107.0 . . ?
C38A C37A H37C 107.4 . . ?
C38A C37A H37D 107.4 . . ?
C37A C38A H38C 109.0 . . ?
C37A C38A H38D 109.0 . . ?
H38C C38A H38D 107.8 . . ?
C39A C38A C37A 112.7(16) . . ?
C39A C38A H38C 109.0 . . ?
C39A C38A H38D 109.0 . . ?
C38A C39A H39C 110.3 . . ?
C38A C39A H39D 110.3 . . ?
C38A C39A C40A 107.2(18) . . ?
H39C C39A H39D 108.5 . . ?
C40A C39A H39C 110.3 . . ?
C40A C39A H39D 110.3 . . ?
C39 C40 H40A 108.2 . . ?
C39 C40 H40B 108.2 . . ?
C41 C40 C39 116.3(13) . . ?
C41 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40A C39A 110(2) . . ?
C41 C40A H40C 109.6 . . ?
C41 C40A H40D 109.6 . . ?
C39A C40A H40C 109.6 . . ?
C39A C40A H40D 109.6 . . ?
H40C C40A H40D 108.1 . . ?
O4 S2 C53 103.7(6) . . ?
O6 S2 O4 110.3(6) . . ?
O6 S2 C53 102.4(6) . . ?
O5 S2 O4 114.1(6) . . ?
O5 S2 O6 117.0(6) . . ?
O5 S2 C53 107.8(6) . . ?
F4 C53 S2 111.5(10) . . ?
F5 C53 S2 107.4(10) . . ?
F5 C53 F4 118.8(14) . . ?
F6 C53 S2 112.6(12) . . ?
F6 C53 F4 104.3(13) . . ?
F6 C53 F5 102.0(12) . . ?
O4A S2A C53A 102.5(13) . . ?
O6A S2A O4A 98.0(12) . . ?
O6A S2A C53A 89.4(14) . . ?
O5A S2A O4A 114.0(12) . . ?
O5A S2A O6A 133.6(16) . . ?
O5A S2A C53A 113.6(14) . . ?
F6A C53A S2A 110(3) . . ?
F6A C53A F4A 100(2) . . ?
F5A C53A S2A 121(2) . . ?
F5A C53A F6A 113(3) . . ?
F5A C53A F4A 92(2) . . ?
F4A C53A S2A 117.0(19) . . ?

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 C5 C6 -3.3(6) . . . . ?
Fe1 N2 C5 C4 177.4(5) . . . . ?
Fe1 N2 C1 C2 -178.8(5) . . . . ?
Fe1 N1 C6 C5 12.3(6) . . . . ?
Fe1 N1 C6 N7 -171.2(4) . . . . ?
Fe1 N1 C12 C7 166.5(4) . . . . ?
Fe1 N1 C12 C11 -14.8(10) . . . . ?
Fe1 N3 C18 N8 -160.5(3) . . . . ?
Fe1 N3 C18 C17 19.8(6) . . . . ?
Fe1 N3 C24 C23 -28.8(10) . . . . ?
Fe1 N3 C24 C19 153.0(4) . . . . ?
Fe1 N5 C31 C36 161.5(4) . . . . ?
Fe1 N5 C31 C32 -19.5(9) . . . . ?
Fe1 N5 C30 N9 -166.3(3) . . . . ?
Fe1 N5 C30 C29 13.3(5) . . . . ?
Fe1 N4 C17 C18 -4.0(6) . . . . ?
Fe1 N4 C17 C16 179.9(4) . . . . ?
Fe1 N4 C13 C14 -179.4(6) . . . . ?
Fe1 N6 C25 C26 172.1(5) . . . . ?
Fe1 N6 C29 C30 5.7(6) . . . . ?
Fe1 N6 C29 C28 -170.6(4) . . . . ?
N2 C5 C4 C3 3.1(10) . . . . ?
N2 C1 C2 C3 -0.6(11) . . . . ?
N1 C6 C5 N2 -6.0(7) . . . . ?
N1 C6 C5 C4 173.3(6) . . . . ?
N1 C6 N7 C7 1.2(7) . . . . ?
N1 C6 N7 C42 178.6(7) . . . . ?
N1 C12 C11 C10 179.9(6) . . . . ?
N8 C18 C17 N4 169.6(5) . . . . ?
N8 C18 C17 C16 -14.6(9) . . . . ?
N8 C37 C38 C39 177.8(9) . . . . ?
N8 C19 C20 C21 180.0(6) . . . . ?
N8 C37A C38A C39A -57(3) . . . . ?
N3 C18 C17 N4 -10.7(7) . . . . ?
N3 C18 C17 C16 165.0(6) . . . . ?
N3 C24 C23 C22 178.6(6) . . . . ?
N3 C24 C19 N8 1.0(6) . . . . ?
N3 C24 C19 C20 -179.1(6) . . . . ?
N5 C31 C36 N9 0.7(6) . . . . ?
N5 C31 C36 C35 179.3(5) . . . . ?
N5 C31 C32 C33 -178.1(6) . . . . ?
N5 C30 C29 N6 -12.6(7) . . . . ?
N5 C30 C29 C28 163.4(5) . . . . ?
C6 N1 C12 C7 -0.2(6) . . . . ?
C6 N1 C12 C11 178.5(6) . . . . ?
C6 C5 C4 C3 -176.1(6) . . . . ?
C6 N7 C42 C43 -75.3(12) . . . . ?
N4 C17 C16 C15 -0.1(9) . . . . ?
N4 C13 C14 C15 -1.0(13) . . . . ?
C7 N7 C42 C43 101.6(10) . . . . ?
C7 C12 C11 C10 -1.6(9) . . . . ?
C7 C8 C9 C10 0.7(12) . . . . ?
C31 N5 C30 N9 1.4(6) . . . . ?
C31 N5 C30 C29 -179.0(4) . . . . ?
C31 C36 C35 C34 -0.9(9) . . . . ?
C5 N2 C1 C2 2.5(10) . . . . ?
C5 C6 N7 C7 177.1(6) . . . . ?
C5 C6 N7 C42 -5.5(11) . . . . ?
C5 C4 C3 C2 -1.1(10) . . . . ?
N6 C25 C26 C27 -3.0(11) . . . . ?
N6 C29 C28 C27 -1.7(9) . . . . ?
C4 C3 C2 C1 -0.1(11) . . . . ?
N7 C6 C5 N2 178.2(6) . . . . ?
N7 C6 C5 C4 -2.5(10) . . . . ?
N7 C7 C12 N1 0.9(7) . . . . ?
N7 C7 C12 C11 -177.9(5) . . . . ?
N7 C7 C8 C9 178.7(7) . . . . ?
N7 C42 C43 C44 -60.9(15) . . . . ?
N9 C36 C35 C34 177.2(6) . . . . ?
N9 C30 C29 N6 166.8(5) . . . . ?
N9 C30 C29 C28 -17.1(9) . . . . ?
N9 C47 C48 C49 -56.2(8) . . . . ?
C18 N8 C37 C38 -69.4(11) . . . . ?
C18 N8 C19 C24 -0.6(6) . . . . ?
C18 N8 C19 C20 179.5(7) . . . . ?
C18 N8 C37A C38A -77.3(19) . . . . ?
C18 N3 C24 C23 177.1(6) . . . . ?
C18 N3 C24 C19 -1.1(6) . . . . ?
C18 C17 C16 C15 -175.5(6) . . . . ?
C24 N3 C18 N8 0.8(6) . . . . ?
C24 N3 C18 C17 -178.9(4) . . . . ?
C24 C23 C22 C21 1.8(11) . . . . ?
C24 C19 C20 C21 0.1(10) . . . . ?
C36 C31 C32 C33 0.8(8) . . . . ?
C36 N9 C30 N5 -1.0(6) . . . . ?
C36 N9 C30 C29 179.5(5) . . . . ?
C36 N9 C47 C48 107.5(7) . . . . ?
C36 C35 C34 C33 0.8(11) . . . . ?
C30 N5 C31 C36 -1.3(5) . . . . ?
C30 N5 C31 C32 177.7(6) . . . . ?
C30 N9 C36 C31 0.2(6) . . . . ?
C30 N9 C36 C35 -178.2(6) . . . . ?
C30 N9 C47 C48 -64.4(8) . . . . ?
C30 C29 C28 C27 -177.4(6) . . . . ?
C12 N1 C6 C5 -177.1(5) . . . . ?
C12 N1 C6 N7 -0.6(6) . . . . ?
C12 C7 N7 C6 -1.2(7) . . . . ?
C12 C7 N7 C42 -178.7(7) . . . . ?
C12 C7 C8 C9 -2.6(11) . . . . ?
C12 C11 C10 C9 -0.3(10) . . . . ?
C47 N9 C36 C31 -173.2(5) . . . . ?
C47 N9 C36 C35 8.4(9) . . . . ?
C47 N9 C30 N5 172.1(5) . . . . ?
C47 N9 C30 C29 -7.4(9) . . . . ?
C47 C48 C49 C50 -174.8(6) . . . . ?
C11 C10 C9 C8 0.7(13) . . . . ?
O1 S1 C52 F2 57.6(9) . . . . ?
O1 S1 C52 F1 177.2(9) . . . . ?
O1 S1 C52 F3 -64.4(9) . . . . ?
C17 N4 C13 C14 1.1(10) . . . . ?
C32 C31 C36 N9 -178.4(5) . . . . ?
C32 C31 C36 C35 0.1(8) . . . . ?
C32 C33 C34 C35 0.1(11) . . . . ?
C13 N4 C17 C18 175.6(5) . . . . ?
C13 N4 C17 C16 -0.5(8) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C8 C7 N7 C6 177.7(7) . . . . ?
C8 C7 N7 C42 0.2(12) . . . . ?
C8 C7 C12 N1 -178.1(6) . . . . ?
C8 C7 C12 C11 3.0(10) . . . . ?
C25 N6 C29 C30 178.1(5) . . . . ?
C25 N6 C29 C28 1.8(8) . . . . ?
C25 C26 C27 C28 3.0(12) . . . . ?
C29 N6 C25 C26 0.5(10) . . . . ?
C29 C28 C27 C26 -0.8(10) . . . . ?
C34 C33 C32 C31 -0.9(10) . . . . ?
O3 S1 C52 F2 -56.7(9) . . . . ?
O3 S1 C52 F1 62.9(10) . . . . ?
O3 S1 C52 F3 -178.7(8) . . . . ?
C1 N2 C5 C6 175.6(5) . . . . ?
C1 N2 C5 C4 -3.7(9) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C23 C24 C19 N8 -177.5(5) . . . . ?
C23 C24 C19 C20 2.5(9) . . . . ?
C37 N8 C18 N3 160.8(8) . . . . ?
C37 N8 C18 C17 -19.5(11) . . . . ?
C37 N8 C19 C24 -165.2(7) . . . . ?
C37 N8 C19 C20 14.9(10) . . . . ?
C19 N8 C18 N3 -0.1(6) . . . . ?
C19 N8 C18 C17 179.5(5) . . . . ?
C19 N8 C37 C38 89.8(10) . . . . ?
C19 N8 C37A C38A 100(2) . . . . ?
C19 C24 C23 C22 -3.3(9) . . . . ?
C38 C39 C40 C41 -60.6(17) . . . . ?
C20 C21 C22 C23 0.7(13) . . . . ?
C22 C21 C20 C19 -1.7(12) . . . . ?
C51 C50 C49 C48 177.4(8) . . . . ?
C42 C43 C44 C45 -168.2(12) . . . . ?
O2 S1 C52 F2 178.6(10) . . . . ?
O2 S1 C52 F1 -61.8(11) . . . . ?
O2 S1 C52 F3 56.5(11) . . . . ?
C43 C44 C45 C46 175.5(18) . . . . ?
C37A N8 C18 N3 177.6(11) . . . . ?
C37A N8 C18 C17 -2.8(13) . . . . ?
C37A N8 C19 C24 -177.9(13) . . . . ?
C37A N8 C19 C20 2.2(16) . . . . ?
C37A C38A C39A C40A -173(2) . . . . ?
C38A C39A C40A C41 178(2) . . . . ?
C40 C39 C38 C37 179.5(11) . . . . ?
O4 S2 C53 F4 63.5(12) . . . . ?
O4 S2 C53 F5 -68.2(10) . . . . ?
O4 S2 C53 F6 -179.6(10) . . . . ?
O6 S2 C53 F4 -51.2(12) . . . . ?
O6 S2 C53 F5 177.1(9) . . . . ?
O6 S2 C53 F6 65.6(11) . . . . ?
O5 S2 C53 F4 -175.2(11) . . . . ?
O5 S2 C53 F5 53.1(10) . . . . ?
O5 S2 C53 F6 -58.4(11) . . . . ?
O4A S2A C53A F6A -170.5(19) . . . . ?
O4A S2A C53A F5A -35(3) . . . . ?
O4A S2A C53A F4A 76(2) . . . . ?
O6A S2A C53A F6A 92(2) . . . . ?
O6A S2A C53A F5A -133(3) . . . . ?
O6A S2A C53A F4A -22(2) . . . . ?
O5A S2A C53A F6A -47(2) . . . . ?
O5A S2A C53A F5A 89(3) . . . . ?
O5A S2A C53A F4A -161(2) . . . . ?
O2A S1 C52 F2 149.7(18) . . . . ?
O2A S1 C52 F1 -90.6(19) . . . . ?
O2A S1 C52 F3 27.7(19) . . . . ?
O3A S1 C52 F2 -111.4(19) . . . . ?
O3A S1 C52 F1 8.3(19) . . . . ?
O3A S1 C52 F3 126.6(19) . . . . ?
O1A S1 C52 F2 13.8(19) . . . . ?
O1A S1 C52 F1 133.4(19) . . . . ?
O1A S1 C52 F3 -108.2(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT234_03                  
;
RESPONSE: This alert is due to the large thermal movement 
of the aliphatic chain. Attempts to model this issue as
 disorder did not improve the model without extensive use 
of constraints and restraints.
;
####################################################################### 
# 
# 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_04
_database_code_depnum_ccdc_archive 'CCDC 2352251'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H69 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C57 H69 Cl2 Fe N9 O8'
_chemical_formula_weight         1134.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.58967(13)
_cell_length_b                   15.02560(17)
_cell_length_c                   25.1896(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9658(10)
_cell_angle_gamma                90
_cell_volume                     5481.28(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18373
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.2170
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.622
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9682
_reflns_number_total             10589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.025
_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)+(0.0424P)²+3.9367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A \\sim C41-C42 \\sim C41-C42A
 with sigma of 0.02
 C44-C43 \\sim C44-C43A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) = Uanis(C41)
Uanis(C40A) = Uanis(C40)
4. Others
 Sof(H39C)=Sof(H39D)=Sof(H44C)=Sof(H44D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H44A)=Sof(H44B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C39(H39C,H39D),
  C40(H40A,H40B), C44(H44A,H44B), C44(H44C,H44D), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D),
 C40A(H40C,H40D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42828(2) 0.67912(2) 0.74236(2) 0.01618(7) Uani 1 1 d . . . . .
N1 N 0.51811(10) 0.74751(10) 0.70488(6) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.34215(10) 0.73119(10) 0.68414(6) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.39302(10) 0.77220(10) 0.79037(6) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.33199(10) 0.61392(10) 0.77577(6) 0.0188(3) Uani 1 1 d . . . . .
N5 N 0.46365(10) 0.57723(10) 0.70009(6) 0.0183(3) Uani 1 1 d . . . . .
N6 N 0.52332(10) 0.62621(10) 0.79537(6) 0.0197(3) Uani 1 1 d . . . . .
N7 N 0.54692(10) 0.80771(10) 0.62710(6) 0.0188(3) Uani 1 1 d . . . . .
N8 N 0.30078(11) 0.81944(10) 0.84910(6) 0.0207(3) Uani 1 1 d . . . . .
N9 N 0.57047(10) 0.47459(10) 0.68897(6) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.61299(12) 0.75130(12) 0.70471(7) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.68651(13) 0.72477(12) 0.74272(8) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.6758 0.7024 0.7767 0.025 Uiso 1 1 calc R U . . .
C3 C 0.77497(13) 0.73253(13) 0.72876(8) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.8257 0.7135 0.7534 0.029 Uiso 1 1 calc R U . . .
C4 C 0.79200(13) 0.76773(13) 0.67926(8) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.8538 0.7712 0.6711 0.031 Uiso 1 1 calc R U . . .
C5 C 0.72099(13) 0.79737(13) 0.64219(8) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.7324 0.8228 0.6091 0.028 Uiso 1 1 calc R U . . .
C6 C 0.63154(12) 0.78795(12) 0.65591(7) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.48125(12) 0.78058(12) 0.65771(7) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.38078(12) 0.77865(12) 0.64606(7) 0.0188(4) Uani 1 1 d . . . . .
C9 C 0.32729(14) 0.81782(13) 0.60307(8) 0.0257(4) Uani 1 1 d . . . . .
H9 H 0.3556 0.8498 0.5769 0.031 Uiso 1 1 calc R U . . .
C10 C 0.23218(14) 0.80976(15) 0.59885(9) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.1943 0.8356 0.5695 0.036 Uiso 1 1 calc R U . . .
C11 C 0.19319(13) 0.76376(14) 0.63773(8) 0.0269(4) Uani 1 1 d . . . . .
H11 H 0.1280 0.7584 0.6359 0.032 Uiso 1 1 calc R U . . .
C12 C 0.24996(12) 0.72542(13) 0.67958(8) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.2224 0.6937 0.7062 0.026 Uiso 1 1 calc R U . . .
C13 C 0.53745(13) 0.83651(13) 0.57069(7) 0.0206(4) Uani 1 1 d . . . . .
H13A H 0.5906 0.8746 0.5647 0.025 Uiso 1 1 calc R U . . .
H13B H 0.4805 0.8724 0.5628 0.025 Uiso 1 1 calc R U . . .
C14 C 0.53308(13) 0.75554(12) 0.53217(7) 0.0206(4) Uani 1 1 d . . . . .
H14A H 0.5920 0.7222 0.5382 0.025 Uiso 1 1 calc R U . . .
H14B H 0.4828 0.7151 0.5400 0.025 Uiso 1 1 calc R U . . .
C15 C 0.51606(14) 0.78510(14) 0.47409(8) 0.0261(4) Uani 1 1 d . . . . .
H15A H 0.5414 0.7398 0.4513 0.031 Uiso 1 1 calc R U . . .
H15B H 0.5493 0.8417 0.4699 0.031 Uiso 1 1 calc R U . . .
C16 C 0.41308(14) 0.79840(15) 0.45502(8) 0.0286(4) Uani 1 1 d . . . . .
H16A H 0.3800 0.7419 0.4595 0.034 Uiso 1 1 calc R U . . .
H16B H 0.3880 0.8438 0.4778 0.034 Uiso 1 1 calc R U . . .
C17 C 0.39444(14) 0.82769(14) 0.39642(8) 0.0294(4) Uani 1 1 d . . . . .
H17A H 0.4266 0.7864 0.3742 0.035 Uiso 1 1 calc R U . . .
H17B H 0.3274 0.8230 0.3846 0.035 Uiso 1 1 calc R U . . .
C18 C 0.42564(16) 0.92226(15) 0.38665(9) 0.0344(5) Uani 1 1 d . . . . .
H18A H 0.4919 0.9281 0.4003 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3908 0.9640 0.4071 0.041 Uiso 1 1 calc R U . . .
C19 C 0.41161(17) 0.94864(17) 0.32776(9) 0.0386(5) Uani 1 1 d . . . . .
H19A H 0.4517 0.9124 0.3079 0.058 Uiso 1 1 calc R U . . .
H19B H 0.4271 1.0117 0.3243 0.058 Uiso 1 1 calc R U . . .
H19C H 0.3470 0.9388 0.3132 0.058 Uiso 1 1 calc R U . . .
C20 C 0.41444(13) 0.86020(12) 0.80211(7) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.47853(13) 0.91765(13) 0.78286(7) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.5183 0.8978 0.7581 0.026 Uiso 1 1 calc R U . . .
C22 C 0.48145(13) 1.00413(13) 0.80131(8) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.5235 1.0448 0.7885 0.029 Uiso 1 1 calc R U . . .
C23 C 0.42385(14) 1.03377(13) 0.83866(8) 0.0266(4) Uani 1 1 d . . . . .
H23 H 0.4286 1.0937 0.8508 0.032 Uiso 1 1 calc R U . . .
C24 C 0.36064(14) 0.97779(13) 0.85808(8) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.3217 0.9977 0.8833 0.030 Uiso 1 1 calc R U . . .
C25 C 0.35662(12) 0.89051(12) 0.83896(7) 0.0207(4) Uani 1 1 d . . . . .
C26 C 0.32453(12) 0.75065(12) 0.81850(7) 0.0187(4) Uani 1 1 d . . . . .
C27 C 0.28783(12) 0.66019(12) 0.81194(7) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.21813(13) 0.62211(13) 0.83704(8) 0.0239(4) Uani 1 1 d . . . . .
H28 H 0.1873 0.6559 0.8614 0.029 Uiso 1 1 calc R U . . .
C29 C 0.19386(14) 0.53404(14) 0.82626(8) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.1460 0.5069 0.8430 0.032 Uiso 1 1 calc R U . . .
C30 C 0.24016(14) 0.48638(13) 0.79099(8) 0.0248(4) Uani 1 1 d . . . . .
H30 H 0.2256 0.4257 0.7836 0.030 Uiso 1 1 calc R U . . .
C31 C 0.30829(13) 0.52855(12) 0.76650(7) 0.0216(4) Uani 1 1 d . . . . .
H31 H 0.3396 0.4956 0.7420 0.026 Uiso 1 1 calc R U . . .
C32 C 0.22824(14) 0.82369(13) 0.88498(8) 0.0251(4) Uani 1 1 d . . . . .
H32A H 0.1729 0.7916 0.8683 0.030 Uiso 1 1 calc R U . . .
H32B H 0.2107 0.8866 0.8896 0.030 Uiso 1 1 calc R U . . .
C33 C 0.25946(14) 0.78297(15) 0.94006(8) 0.0293(4) Uani 1 1 d . . . . .
H33A H 0.2061 0.7811 0.9608 0.035 Uiso 1 1 calc R U . . .
H33B H 0.2796 0.7209 0.9351 0.035 Uiso 1 1 calc R U . . .
C34 C 0.33779(17) 0.83362(16) 0.97210(9) 0.0358(5) Uani 1 1 d . . . . .
H34A H 0.3169 0.8949 0.9788 0.043 Uiso 1 1 calc R U . . .
H34B H 0.3905 0.8379 0.9509 0.043 Uiso 1 1 calc R U . . .
C35 C 0.37012(16) 0.78875(17) 1.02566(9) 0.0388(5) Uani 1 1 d . . . . .
H35A H 0.4094 0.8310 1.0484 0.047 Uiso 1 1 calc R U . . .
H35B H 0.3155 0.7753 1.0440 0.047 Uiso 1 1 calc R U . . .
C36 C 0.42442(17) 0.70277(17) 1.02048(10) 0.0401(5) Uani 1 1 d . . . . .
H36A H 0.3862 0.6615 0.9965 0.048 Uiso 1 1 calc R U . . .
H36B H 0.4806 0.7167 1.0036 0.048 Uiso 1 1 calc R U . . .
C37 C 0.45294(16) 0.65623(19) 1.07362(10) 0.0422(6) Uani 1 1 d . . . . .
H37A H 0.4914 0.6973 1.0976 0.051 Uiso 1 1 calc R U . . .
H37B H 0.3969 0.6423 1.0906 0.051 Uiso 1 1 calc R U . . .
C38 C 0.50641(17) 0.5710(2) 1.06791(13) 0.0518(7) Uani 1 1 d . . . . .
H38A H 0.5590 0.5832 1.0482 0.078 Uiso 1 1 calc R U . . .
H38B H 0.4659 0.5269 1.0484 0.078 Uiso 1 1 calc R U . . .
H38C H 0.5289 0.5478 1.1035 0.078 Uiso 1 1 calc R U . . .
C39 C 0.65070(13) 0.41523(13) 0.69965(9) 0.0276(4) Uani 1 1 d D . . . .
H39A H 0.6488 0.3707 0.6706 0.033 Uiso 0.801(5) 1 calc R U P A 1
H39B H 0.6465 0.3828 0.7335 0.033 Uiso 0.801(5) 1 calc R U P A 1
H39C H 0.6433 0.3628 0.6757 0.033 Uiso 0.199(5) 1 calc R U P A 2
H39D H 0.6568 0.3942 0.7372 0.033 Uiso 0.199(5) 1 calc R U P A 2
C40 C 0.7444(2) 0.4655(3) 0.70391(12) 0.0217(7) Uani 0.801(5) 1 d D . P A 1
H40A H 0.7403 0.5205 0.7251 0.026 Uiso 0.801(5) 1 calc R U P A 1
H40B H 0.7935 0.4275 0.7227 0.026 Uiso 0.801(5) 1 calc R U P A 1
C44 C 0.86333(19) 0.35345(19) 0.53588(11) 0.0470(6) Uani 1 1 d D . . . .
H44A H 0.9155 0.3227 0.5571 0.056 Uiso 0.801(5) 1 calc R U P A 1
H44B H 0.8110 0.3112 0.5296 0.056 Uiso 0.801(5) 1 calc R U P A 1
H44C H 0.9079 0.3050 0.5463 0.056 Uiso 0.199(5) 1 calc R U P A 2
H44D H 0.8041 0.3228 0.5246 0.056 Uiso 0.199(5) 1 calc R U P A 2
C45 C 0.8919(2) 0.3842(2) 0.48285(13) 0.0591(8) Uani 1 1 d . . . . .
H45A H 0.8398 0.4141 0.4620 0.089 Uiso 1 1 calc R U . . .
H45B H 0.9106 0.3326 0.4629 0.089 Uiso 1 1 calc R U . . .
H45C H 0.9439 0.4257 0.4895 0.089 Uiso 1 1 calc R U . . .
C46 C 0.54569(13) 0.65483(14) 0.84607(8) 0.0240(4) Uani 1 1 d . . . . .
H46 H 0.5132 0.7043 0.8580 0.029 Uiso 1 1 calc R U . . .
C47 C 0.61348(14) 0.61562(14) 0.88132(8) 0.0283(4) Uani 1 1 d . . . . .
H47 H 0.6284 0.6387 0.9164 0.034 Uiso 1 1 calc R U . . .
C48 C 0.65949(14) 0.54204(14) 0.86475(8) 0.0280(4) Uani 1 1 d . . . . .
H48 H 0.7056 0.5132 0.8885 0.034 Uiso 1 1 calc R U . . .
C49 C 0.63723(13) 0.51116(13) 0.81298(8) 0.0250(4) Uani 1 1 d . . . . .
H49 H 0.6681 0.4608 0.8008 0.030 Uiso 1 1 calc R U . . .
C50 C 0.56913(12) 0.55460(12) 0.77887(8) 0.0206(4) Uani 1 1 d . . . . .
C51 C 0.53706(12) 0.53285(12) 0.72309(7) 0.0193(4) Uani 1 1 d . . . . .
C52 C 0.44699(12) 0.54579(12) 0.64808(7) 0.0195(4) Uani 1 1 d . . . . .
C53 C 0.37840(13) 0.56736(13) 0.60606(7) 0.0221(4) Uani 1 1 d . . . . .
H53 H 0.3323 0.6105 0.6104 0.026 Uiso 1 1 calc R U . . .
C54 C 0.38065(14) 0.52322(14) 0.55817(8) 0.0266(4) Uani 1 1 d . . . . .
H54 H 0.3357 0.5371 0.5288 0.032 Uiso 1 1 calc R U . . .
C55 C 0.44767(15) 0.45829(14) 0.55165(8) 0.0292(4) Uani 1 1 d . . . . .
H55 H 0.4465 0.4292 0.5181 0.035 Uiso 1 1 calc R U . . .
C56 C 0.51513(14) 0.43564(13) 0.59259(8) 0.0264(4) Uani 1 1 d . . . . .
H56 H 0.5601 0.3914 0.5882 0.032 Uiso 1 1 calc R U . . .
C57 C 0.51397(13) 0.48102(13) 0.64091(8) 0.0220(4) Uani 1 1 d . . . . .
C41 C 0.76932(19) 0.4892(2) 0.64921(12) 0.0277(6) Uani 0.801(5) 1 d D . P A 1
H41A H 0.8195 0.5339 0.6532 0.033 Uiso 0.801(5) 1 calc R U P A 1
H41B H 0.7150 0.5166 0.6280 0.033 Uiso 0.801(5) 1 calc R U P A 1
C42 C 0.80059(19) 0.40858(18) 0.61875(11) 0.0299(7) Uani 0.801(5) 1 d D . P A 1
H42A H 0.8507 0.3775 0.6415 0.036 Uiso 0.801(5) 1 calc R U P A 1
H42B H 0.7483 0.3666 0.6114 0.036 Uiso 0.801(5) 1 calc R U P A 1
C43 C 0.8349(2) 0.4346(2) 0.56611(13) 0.0335(7) Uani 0.801(5) 1 d D . P A 1
H43A H 0.7853 0.4669 0.5436 0.040 Uiso 0.801(5) 1 calc R U P A 1
H43B H 0.8883 0.4752 0.5734 0.040 Uiso 0.801(5) 1 calc R U P A 1
C41A C 0.7493(9) 0.5227(9) 0.6364(5) 0.0277(6) Uani 0.199(5) 1 d D . P A 2
H41C H 0.8020 0.5644 0.6428 0.033 Uiso 0.199(5) 1 calc R U P A 2
H41D H 0.6927 0.5583 0.6265 0.033 Uiso 0.199(5) 1 calc R U P A 2
C42A C 0.7647(7) 0.4597(8) 0.5892(4) 0.039(3) Uani 0.199(5) 1 d D . P A 2
H42C H 0.7079 0.4237 0.5812 0.046 Uiso 0.199(5) 1 calc R U P A 2
H42D H 0.7691 0.4979 0.5576 0.046 Uiso 0.199(5) 1 calc R U P A 2
C43A C 0.8467(8) 0.3947(9) 0.5929(5) 0.043(3) Uani 0.199(5) 1 d D . P A 2
H43C H 0.8354 0.3456 0.6175 0.051 Uiso 0.199(5) 1 calc R U P A 2
H43D H 0.9033 0.4263 0.6083 0.051 Uiso 0.199(5) 1 calc R U P A 2
Cl1 Cl 0.05224(3) 0.79393(3) 0.75222(2) 0.02223(10) Uani 1 1 d . . . . .
O1 O 0.00079(10) 0.86097(10) 0.72048(6) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.14667(9) 0.82226(10) 0.76352(6) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.04817(12) 0.71147(10) 0.72300(7) 0.0415(4) Uani 1 1 d . . . . .
O4 O 0.01366(10) 0.78169(10) 0.80178(6) 0.0329(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22627(3) 0.51297(3) 0.98807(2) 0.02381(10) Uani 1 1 d . . . . .
O5 O 0.22947(10) 0.57833(10) 1.03017(6) 0.0295(3) Uani 1 1 d . . . . .
O6 O 0.28104(13) 0.54280(11) 0.94790(6) 0.0429(4) Uani 1 1 d . . . . .
O7 O 0.13266(11) 0.50096(11) 0.96447(7) 0.0437(4) Uani 1 1 d . . . . .
O8 O 0.26271(10) 0.42961(10) 1.00959(6) 0.0292(3) Uani 1 1 d . . . . .
C40A C 0.7396(12) 0.4708(14) 0.6890(6) 0.0217(7) Uani 0.199(5) 1 d D . P A 2
H40C H 0.7501 0.5147 0.7184 0.026 Uiso 0.199(5) 1 calc R U P A 2
H40D H 0.7922 0.4288 0.6941 0.026 Uiso 0.199(5) 1 calc R U 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 N1 1.9913(15) . ?
Fe1 N2 1.9735(15) . ?
Fe1 N3 1.9582(16) . ?
Fe1 N4 1.9820(16) . ?
Fe1 N5 1.9690(15) . ?
Fe1 N6 1.9720(15) . ?
N1 C1 1.386(2) . ?
N1 C7 1.339(2) . ?
N2 C8 1.370(2) . ?
N2 C12 1.339(2) . ?
N3 C20 1.382(2) . ?
N3 C26 1.333(2) . ?
N4 C27 1.368(2) . ?
N4 C31 1.342(2) . ?
N5 C51 1.333(2) . ?
N5 C52 1.386(2) . ?
N6 C46 1.349(2) . ?
N6 C50 1.358(2) . ?
N7 C6 1.386(2) . ?
N7 C7 1.363(2) . ?
N7 C13 1.476(2) . ?
N8 C25 1.385(2) . ?
N8 C26 1.359(2) . ?
N8 C32 1.474(2) . ?
N9 C39 1.470(2) . ?
N9 C51 1.358(2) . ?
N9 C57 1.383(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 C8 1.460(2) . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.553(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.402(3) . ?
C20 C25 1.404(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.408(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(3) . ?
C26 C27 1.463(3) . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.534(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.515(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.554(4) . ?
C39 C40A 1.592(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.510(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.519(4) . ?
C44 C43 1.522(4) . ?
C44 C43A 1.609(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(3) . ?
C50 C51 1.463(3) . ?
C52 C53 1.404(3) . ?
C52 C57 1.406(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.405(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.524(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.559(17) . ?
C41A C40A 1.559(13) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.537(14) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
Cl1 O1 1.4393(15) . ?
Cl1 O2 1.4371(14) . ?
Cl1 O3 1.4387(16) . ?
Cl1 O4 1.4420(15) . ?
Cl2 O5 1.4419(14) . ?
Cl2 O6 1.4352(16) . ?
Cl2 O7 1.4333(15) . ?
Cl2 O8 1.4407(15) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?

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
N2 Fe1 N1 80.76(6) . . ?
N2 Fe1 N4 95.24(6) . . ?
N3 Fe1 N1 99.30(6) . . ?
N3 Fe1 N2 89.11(6) . . ?
N3 Fe1 N4 80.67(6) . . ?
N3 Fe1 N5 174.29(6) . . ?
N3 Fe1 N6 94.91(6) . . ?
N4 Fe1 N1 176.00(6) . . ?
N5 Fe1 N1 85.07(6) . . ?
N5 Fe1 N2 95.25(6) . . ?
N5 Fe1 N4 95.22(6) . . ?
N5 Fe1 N6 81.01(6) . . ?
N6 Fe1 N1 94.58(6) . . ?
N6 Fe1 N2 174.31(6) . . ?
N6 Fe1 N4 89.40(6) . . ?
C1 N1 Fe1 137.54(12) . . ?
C7 N1 Fe1 113.31(12) . . ?
C7 N1 C1 106.01(15) . . ?
C8 N2 Fe1 116.60(12) . . ?
C12 N2 Fe1 125.49(13) . . ?
C12 N2 C8 117.90(16) . . ?
C20 N3 Fe1 138.22(13) . . ?
C26 N3 Fe1 115.13(12) . . ?
C26 N3 C20 106.46(15) . . ?
C27 N4 Fe1 116.55(12) . . ?
C31 N4 Fe1 125.43(13) . . ?
C31 N4 C27 118.01(16) . . ?
C51 N5 Fe1 113.79(12) . . ?
C51 N5 C52 106.25(15) . . ?
C52 N5 Fe1 138.47(13) . . ?
C46 N6 Fe1 125.58(13) . . ?
C46 N6 C50 118.07(16) . . ?
C50 N6 Fe1 116.35(12) . . ?
C6 N7 C13 122.71(15) . . ?
C7 N7 C6 106.39(15) . . ?
C7 N7 C13 129.96(15) . . ?
C25 N8 C32 124.16(16) . . ?
C26 N8 C25 106.59(15) . . ?
C26 N8 C32 129.20(16) . . ?
C51 N9 C39 127.89(17) . . ?
C51 N9 C57 106.70(15) . . ?
C57 N9 C39 125.41(16) . . ?
N1 C1 C2 131.76(17) . . ?
N1 C1 C6 108.52(15) . . ?
C6 C1 C2 119.71(16) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.47(17) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.91(18) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.52(18) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.51(18) . . ?
C6 C5 H5 121.7 . . ?
N7 C6 C1 106.78(15) . . ?
N7 C6 C5 130.39(17) . . ?
C5 C6 C1 122.80(17) . . ?
N1 C7 N7 112.26(15) . . ?
N1 C7 C8 117.16(16) . . ?
N7 C7 C8 130.52(16) . . ?
N2 C8 C7 110.96(15) . . ?
N2 C8 C9 121.82(17) . . ?
C9 C8 C7 127.22(17) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.14(18) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.09(18) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.33(18) . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 122.70(18) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.7 . . ?
N7 C13 H13A 109.4 . . ?
N7 C13 H13B 109.4 . . ?
N7 C13 C14 111.34(15) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.22(15) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.26(16) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 113.05(17) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.73(18) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 113.12(19) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 131.15(17) . . ?
N3 C20 C25 108.25(16) . . ?
C21 C20 C25 120.57(17) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.29(18) . . ?
C22 C21 H21 121.4 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.79(18) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.50(18) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.88(18) . . ?
C25 C24 H24 121.6 . . ?
N8 C25 C20 106.61(16) . . ?
N8 C25 C24 131.42(18) . . ?
C24 C25 C20 121.96(17) . . ?
N3 C26 N8 112.07(16) . . ?
N3 C26 C27 116.97(16) . . ?
N8 C26 C27 130.96(17) . . ?
N4 C27 C26 110.61(16) . . ?
N4 C27 C28 121.70(17) . . ?
C28 C27 C26 127.69(17) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.25(18) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.17(18) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.89(18) . . ?
C31 C30 H30 120.6 . . ?
N4 C31 C30 122.92(18) . . ?
N4 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
N8 C32 H32A 109.1 . . ?
N8 C32 H32B 109.1 . . ?
N8 C32 C33 112.39(16) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.70(18) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 112.26(19) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.9(2) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.7(2) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 113.2(2) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 H39A 109.0 . . ?
N9 C39 H39B 109.0 . . ?
N9 C39 H39C 110.2 . . ?
N9 C39 H39D 110.2 . . ?
N9 C39 C40 113.1(2) . . ?
N9 C39 C40A 107.3(8) . . ?
H39A C39 H39B 107.8 . . ?
H39C C39 H39D 108.5 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C40A C39 H39C 110.2 . . ?
C40A C39 H39D 110.2 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.0(2) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H44A C44 H44B 108.4 . . ?
H44C C44 H44D 104.9 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C45 C44 H44C 102.3 . . ?
C45 C44 H44D 102.3 . . ?
C45 C44 C43 108.5(3) . . ?
C45 C44 C43A 139.0(6) . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C43A C44 H44C 102.3 . . ?
C43A C44 H44D 102.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46 118.5 . . ?
N6 C46 C47 123.07(19) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 118.91(19) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.99(18) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.44(19) . . ?
C50 C49 H49 120.3 . . ?
N6 C50 C49 121.51(17) . . ?
N6 C50 C51 111.03(15) . . ?
C49 C50 C51 127.46(18) . . ?
N5 C51 N9 112.25(16) . . ?
N5 C51 C50 116.88(16) . . ?
N9 C51 C50 130.86(17) . . ?
N5 C52 C53 131.40(17) . . ?
N5 C52 C57 108.20(16) . . ?
C53 C52 C57 120.39(17) . . ?
C52 C53 H53 121.4 . . ?
C54 C53 C52 117.24(18) . . ?
C54 C53 H53 121.4 . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.75(19) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.86(19) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 121.7 . . ?
C55 C56 C57 116.62(19) . . ?
C57 C56 H56 121.7 . . ?
N9 C57 C52 106.59(16) . . ?
N9 C57 C56 131.27(18) . . ?
C56 C57 C52 122.13(18) . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 112.9(3) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.4(2) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C44 C43 C42 111.6(3) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
H41C C41A H41D 107.8 . . ?
C42A C41A H41C 109.1 . . ?
C42A C41A H41D 109.1 . . ?
C40A C41A H41C 109.1 . . ?
C40A C41A H41D 109.1 . . ?
C40A C41A C42A 112.5(13) . . ?
C41A C42A H42C 107.0 . . ?
C41A C42A H42D 107.0 . . ?
H42C C42A H42D 106.7 . . ?
C43A C42A C41A 121.5(9) . . ?
C43A C42A H42C 107.0 . . ?
C43A C42A H42D 107.0 . . ?
C44 C43A H43C 109.0 . . ?
C44 C43A H43D 109.0 . . ?
C42A C43A C44 113.0(9) . . ?
C42A C43A H43C 109.0 . . ?
C42A C43A H43D 109.0 . . ?
H43C C43A H43D 107.8 . . ?
O1 Cl1 O4 109.77(9) . . ?
O2 Cl1 O1 108.99(9) . . ?
O2 Cl1 O3 109.61(9) . . ?
O2 Cl1 O4 109.38(9) . . ?
O3 Cl1 O1 109.39(10) . . ?
O3 Cl1 O4 109.68(10) . . ?
O6 Cl2 O5 109.56(10) . . ?
O6 Cl2 O8 108.98(10) . . ?
O7 Cl2 O5 109.58(9) . . ?
O7 Cl2 O6 109.32(11) . . ?
O7 Cl2 O8 109.64(10) . . ?
O8 Cl2 O5 109.75(9) . . ?
C39 C40A H40C 106.2 . . ?
C39 C40A H40D 106.2 . . ?
C41A C40A C39 124.4(11) . . ?
C41A C40A H40C 106.2 . . ?
C41A C40A H40D 106.2 . . ?
H40C C40A H40D 106.4 . . ?

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 N1 C1 C2 -21.4(3) . . . . ?
Fe1 N1 C1 C6 157.56(14) . . . . ?
Fe1 N1 C7 N7 -164.98(12) . . . . ?
Fe1 N1 C7 C8 12.4(2) . . . . ?
Fe1 N2 C8 C7 -0.32(19) . . . . ?
Fe1 N2 C8 C9 179.57(15) . . . . ?
Fe1 N2 C12 C11 179.80(15) . . . . ?
Fe1 N3 C20 C21 -3.3(3) . . . . ?
Fe1 N3 C20 C25 175.16(14) . . . . ?
Fe1 N3 C26 N8 -177.21(12) . . . . ?
Fe1 N3 C26 C27 2.7(2) . . . . ?
Fe1 N4 C27 C26 -0.93(19) . . . . ?
Fe1 N4 C27 C28 178.73(14) . . . . ?
Fe1 N4 C31 C30 -179.88(14) . . . . ?
Fe1 N5 C51 N9 -168.00(12) . . . . ?
Fe1 N5 C51 C50 11.0(2) . . . . ?
Fe1 N5 C52 C53 -16.6(3) . . . . ?
Fe1 N5 C52 C57 164.03(14) . . . . ?
Fe1 N6 C46 C47 -179.41(15) . . . . ?
Fe1 N6 C50 C49 -179.43(14) . . . . ?
Fe1 N6 C50 C51 0.7(2) . . . . ?
N1 C1 C2 C3 175.89(18) . . . . ?
N1 C1 C6 N7 1.1(2) . . . . ?
N1 C1 C6 C5 -177.22(17) . . . . ?
N1 C7 C8 N2 -8.1(2) . . . . ?
N1 C7 C8 C9 172.06(18) . . . . ?
N2 C8 C9 C10 0.9(3) . . . . ?
N3 C20 C21 C22 177.81(18) . . . . ?
N3 C20 C25 N8 0.2(2) . . . . ?
N3 C20 C25 C24 -179.01(17) . . . . ?
N3 C26 C27 N4 -1.2(2) . . . . ?
N3 C26 C27 C28 179.19(18) . . . . ?
N4 C27 C28 C29 1.6(3) . . . . ?
N5 C52 C53 C54 -179.91(19) . . . . ?
N5 C52 C57 N9 -0.2(2) . . . . ?
N5 C52 C57 C56 179.15(17) . . . . ?
N6 C46 C47 C48 -1.7(3) . . . . ?
N6 C50 C51 N5 -7.8(2) . . . . ?
N6 C50 C51 N9 171.04(18) . . . . ?
N7 C7 C8 N2 168.78(18) . . . . ?
N7 C7 C8 C9 -11.1(3) . . . . ?
N7 C13 C14 C15 175.71(15) . . . . ?
N8 C26 C27 N4 178.77(18) . . . . ?
N8 C26 C27 C28 -0.9(3) . . . . ?
N8 C32 C33 C34 65.2(2) . . . . ?
N9 C39 C40 C41 -78.1(4) . . . . ?
N9 C39 C40A C41A -52.9(19) . . . . ?
C1 N1 C7 N7 -1.4(2) . . . . ?
C1 N1 C7 C8 176.02(15) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C2 C1 C6 N7 -179.82(16) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C4 C5 C6 N7 -177.29(19) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C6 N7 C7 N1 2.1(2) . . . . ?
C6 N7 C7 C8 -174.89(18) . . . . ?
C6 N7 C13 C14 84.8(2) . . . . ?
C6 C1 C2 C3 -3.0(3) . . . . ?
C7 N1 C1 C2 -178.81(19) . . . . ?
C7 N1 C1 C6 0.1(2) . . . . ?
C7 N7 C6 C1 -1.9(2) . . . . ?
C7 N7 C6 C5 176.26(19) . . . . ?
C7 N7 C13 C14 -82.5(2) . . . . ?
C7 C8 C9 C10 -179.28(19) . . . . ?
C8 N2 C12 C11 1.3(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 N2 0.1(3) . . . . ?
C12 N2 C8 C7 178.35(16) . . . . ?
C12 N2 C8 C9 -1.8(3) . . . . ?
C13 N7 C6 C1 -171.76(16) . . . . ?
C13 N7 C6 C5 6.4(3) . . . . ?
C13 N7 C7 N1 170.97(17) . . . . ?
C13 N7 C7 C8 -6.0(3) . . . . ?
C13 C14 C15 C16 -84.7(2) . . . . ?
C14 C15 C16 C17 -179.66(17) . . . . ?
C15 C16 C17 C18 -70.1(2) . . . . ?
C16 C17 C18 C19 176.76(19) . . . . ?
C20 N3 C26 N8 -1.2(2) . . . . ?
C20 N3 C26 C27 178.73(15) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C20 C25 N8 178.78(16) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 N8 -178.36(19) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C25 N8 C26 N3 1.3(2) . . . . ?
C25 N8 C26 C27 -178.60(18) . . . . ?
C25 N8 C32 C33 -100.8(2) . . . . ?
C25 C20 C21 C22 -0.4(3) . . . . ?
C26 N3 C20 C21 -177.79(19) . . . . ?
C26 N3 C20 C25 0.63(19) . . . . ?
C26 N8 C25 C20 -0.9(2) . . . . ?
C26 N8 C25 C24 178.2(2) . . . . ?
C26 N8 C32 C33 82.0(2) . . . . ?
C26 C27 C28 C29 -178.82(18) . . . . ?
C27 N4 C31 C30 1.4(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C29 C30 C31 N4 0.5(3) . . . . ?
C31 N4 C27 C26 177.90(15) . . . . ?
C31 N4 C27 C28 -2.4(3) . . . . ?
C32 N8 C25 C20 -178.58(17) . . . . ?
C32 N8 C25 C24 0.5(3) . . . . ?
C32 N8 C26 N3 178.89(17) . . . . ?
C32 N8 C26 C27 -1.1(3) . . . . ?
C32 C33 C34 C35 -177.35(18) . . . . ?
C33 C34 C35 C36 72.3(3) . . . . ?
C34 C35 C36 C37 -177.53(19) . . . . ?
C35 C36 C37 C38 179.8(2) . . . . ?
C39 N9 C51 N5 179.23(17) . . . . ?
C39 N9 C51 C50 0.4(3) . . . . ?
C39 N9 C57 C52 -179.47(17) . . . . ?
C39 N9 C57 C56 1.3(3) . . . . ?
C39 C40 C41 C42 -73.4(4) . . . . ?
C40 C41 C42 C43 -174.1(2) . . . . ?
C45 C44 C43 C42 177.2(2) . . . . ?
C45 C44 C43A C42A 65.8(12) . . . . ?
C46 N6 C50 C49 0.2(3) . . . . ?
C46 N6 C50 C51 -179.63(16) . . . . ?
C46 C47 C48 C49 1.2(3) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 N6 -0.6(3) . . . . ?
C48 C49 C50 C51 179.16(19) . . . . ?
C49 C50 C51 N5 172.44(18) . . . . ?
C49 C50 C51 N9 -8.8(3) . . . . ?
C50 N6 C46 C47 1.0(3) . . . . ?
C51 N5 C52 C53 179.04(19) . . . . ?
C51 N5 C52 C57 -0.3(2) . . . . ?
C51 N9 C39 C40 -72.6(3) . . . . ?
C51 N9 C39 C40A -86.0(7) . . . . ?
C51 N9 C57 C52 0.6(2) . . . . ?
C51 N9 C57 C56 -178.6(2) . . . . ?
C52 N5 C51 N9 0.7(2) . . . . ?
C52 N5 C51 C50 179.74(15) . . . . ?
C52 C53 C54 C55 1.0(3) . . . . ?
C53 C52 C57 N9 -179.61(16) . . . . ?
C53 C52 C57 C56 -0.3(3) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C57 -0.4(3) . . . . ?
C55 C56 C57 N9 179.94(19) . . . . ?
C55 C56 C57 C52 0.8(3) . . . . ?
C57 N9 C39 C40 107.5(2) . . . . ?
C57 N9 C39 C40A 94.1(7) . . . . ?
C57 N9 C51 N5 -0.8(2) . . . . ?
C57 N9 C51 C50 -179.68(19) . . . . ?
C57 C52 C53 C54 -0.6(3) . . . . ?
C41 C42 C43 C44 -178.6(2) . . . . ?
C41A C42A C43A C44 -166.4(9) . . . . ?
C42A C41A C40A C39 -74(2) . . . . ?
C40A C41A C42A C43A -57.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_05
_database_code_depnum_ccdc_archive 'CCDC 2352252'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H69 Fe N9, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C58 H72 B2 F8 Fe N10 O2'
_chemical_formula_weight         1170.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.97980(10)
_cell_length_b                   11.88790(10)
_cell_length_c                   13.16240(10)
_cell_angle_alpha                107.3440(10)
_cell_angle_beta                 110.6770(10)
_cell_angle_gamma                103.1580(10)
_cell_volume                     1423.71(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28274
_cell_measurement_temperature    89.9(3)
_cell_measurement_theta_max      69.3900
_cell_measurement_theta_min      3.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42890
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.618
_diffrn_reflns_theta_min         3.946
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    1.60    --  -42.75 -44.00  22.00  160
  2  ω    -50.00  23.00   0.50    1.60    --  -42.75  44.00 174.00  146
  3  ω    -21.00  50.00   0.50    1.60    --   44.32 -44.00  22.00  142
  4  ω     30.00 110.00   0.50    1.60    --   44.32  44.00 174.00  160
  5  ω   -161.00 -81.00   0.50    9.00    --  -95.95 -44.00  22.00  160
  6  ω     83.00 163.00   0.50    9.00    --   97.51  44.00 174.00  160
  7  ω    -99.00 -19.00   0.50    1.60    --  -42.75 138.00 -90.00  160
  8  ω    -25.00  31.00   0.50    1.60    --  -42.75  11.00 -60.00  112
  9  ω   -108.00 -33.00   0.50    1.60    --  -42.75 -32.00-150.00  150
 10  ω    -99.00 -19.00   0.50    1.60    --  -42.75 138.00-120.00  160
 11  ω    -43.00 -17.00   0.50    1.60    --  -42.75 -78.00-171.13   52
 12  ω    -43.00 -16.00   0.50    1.60    --  -42.75 -82.00   7.60   54
 13  ω    -43.00 -14.00   0.50    1.60    --  -42.75 -88.00 -23.51   58
 14  ω     19.00 101.00   0.50    1.60    --   44.32-138.00-120.00  164
 15  ω    -29.00  25.00   0.50    1.60    --   44.32 -11.00  60.00  108
 16  ω     64.00 111.00   0.50    1.60    --   44.32 138.00  60.00   94
 17  ω    -20.00  49.00   0.50    1.60    --   44.32 -43.00-150.00  138
 18  ω    -22.00  66.00   0.50    1.60    --   44.32 -65.00  90.00  176
 19  ω     17.00  43.00   0.50    1.60    --   44.32  85.00 -22.63   52
 20  ω     64.00 111.00   0.50    1.60    --   44.32 138.00  90.00   94
 21  ω   -127.00 -28.00   0.50    9.00    --  -95.95 145.00 120.00  198
 22  ω   -110.00 -31.00   0.50    9.00    --  -95.95 117.00 150.00  158
 23  ω    -57.00 -29.00   0.50    9.00    --  -95.95  50.00 -60.00   56
 24  ω    -83.00 -29.00   0.50    9.00    --  -95.95  68.00  90.00  108
 25  ω   -127.00 -28.00   0.50    9.00    --  -95.95 145.00-120.00  198
 26  ω   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00-150.00  150
 27  ω   -163.00 -74.00   0.50    9.00    --  -95.95 -67.00   9.38  178
 28  ω    -83.00 -29.00   0.50    9.00    --  -95.95  68.00-180.00  108
 29  ω    -57.00 -29.00   0.50    9.00    --  -95.95  50.00-120.00   56
 30  ω   -110.00 -31.00   0.50    9.00    --  -95.95 117.00  60.00  158
 31  ω   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00  90.00  150
 32  ω   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00  60.00  166
 33  ω   -164.00 -78.00   0.50    9.00    --  -95.95 -86.00 150.00  172
 34  ω   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00 101.47  182
 35  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00 -30.00  104
 36  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00   0.00   52
 37  ω     75.00 164.00   0.50    9.00    --   97.51  68.00 120.00  178
 38  ω     27.00 107.00   0.50    9.00    --   97.51 -96.00-120.00  160
 39  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00 120.00  104
 40  ω     29.00 126.00   0.50    9.00    --   97.51 -86.00 -30.00  194
 41  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00   0.00  104
 42  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00  30.00   52
 43  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00-120.00  104
 44  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00 -30.00   52
 45  ω     27.00 107.00   0.50    9.00    --   97.51 -96.00 120.00  160
 46  ω     84.00 168.00   0.50    9.00    --   97.51  96.00-120.00  168
 47  ω    -43.00 -15.00   0.50    1.60    --  -42.75 -85.00-137.48   56
 48  ω    -42.00 -13.00   0.50    1.60    --  -42.75 -91.00  14.28   58
 49  ω    -43.00 -14.00   0.50    1.60    --  -42.75 -86.00 171.42   58
 50  ω   -108.00 -25.00   0.50    1.60    --  -42.75 -54.00 -30.00  166
 51  ω    -43.00 -16.00   0.50    1.60    --  -42.75 -81.00 119.68   54
 52  ω     27.00 111.00   0.50    1.60    --   44.32  55.00 -82.08  168
 53  ω     20.00 113.00   0.50    1.60    --   44.32  77.00  60.00  186
 54  ω     20.00 113.00   0.50    1.60    --   44.32  77.00 150.00  186
 55  ω     20.00 113.00   0.50    1.60    --   44.32  77.00 -30.00  186
 56  ω     15.00  43.00   0.50    1.60    --   44.32  90.00-113.78   56
 57  ω     15.00  43.00   0.50    1.60    --   44.32  89.00 101.04   56
 58  ω     23.00 111.00   0.50    1.60    --   44.32  65.00 -60.00  176
 59  ω     31.00 109.00   0.50    1.60    --   44.32  43.00-120.00  156
 60  ω     20.00 113.00   0.50    1.60    --   44.32  77.00  90.00  186
 61  ω   -162.00 -74.00   0.50    9.00    --  -95.95 -68.00 -30.00  176
 62  ω   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00  -9.64  182
 63  ω   -164.00 -72.00   0.50    9.00    --  -95.95 -72.00 -50.88  184
 64  ω   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00 -90.00  166
 65  ω     73.00 165.00   0.50    9.00    --   97.51  77.00  30.00  184
 66  ω     73.00 165.00   0.50    9.00    --   97.51  77.00  60.00  184
 67  ω     75.00 164.00   0.50    9.00    --   97.51  68.00 150.00  178
 68  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-120.00  184
 69  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-150.00  184
 70  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-180.00  184
 71  ω     89.00 114.00   0.50    9.00    --   94.87 139.00 157.00   50
 72  ω    -94.00 -68.00   0.50    9.00    --  -93.31 -77.00-120.00   52
 73  ω    -97.00 -71.00   0.50    9.00    --  -93.31 -73.00-128.64   52
 74  ω    -97.00 -72.00   0.50    9.00    --  -93.31 -65.00-148.87   50
 75  ω   -100.00 -69.00   0.50    9.00    --  -93.31 -77.00-150.00   62
 76  ω    -97.00 -72.00   0.50    9.00    --  -93.31 -68.00-150.00   50
 77  ω   -100.00 -74.00   0.50    9.00    --  -93.31 -59.00-150.00   52
 78  ω     76.00 102.00   0.50    9.00    --   94.87  59.00-120.00   52
 79  ω     73.00  99.00   0.50    9.00    --   94.87  68.00-120.00   52
 80  ω     70.00  96.00   0.50    9.00    --   94.87  77.00-150.00   52
 81  ω    -97.00 -72.00   0.50    6.00    --  -93.31  84.00-119.00   50
 82  ω     73.00  98.00   0.50    6.00    --   94.87  69.00-126.12   50
 83  ω     -9.00  16.00   0.50    1.50    --   45.19 -44.00  22.00   50
 84  ω    -33.00  -8.00   0.50    1.50    --    8.00 113.00 116.22   50
 85  ω    -20.00   5.00   0.50    1.50    --   16.00 103.00-123.89   50
 86  ω    -11.00  14.00   0.50    1.50    --   24.00 101.00 -79.90   50
 87  ω    -18.00   7.00   0.50    1.50    --  -28.00-101.00  42.47   50
 88  ω     -7.00  18.00   0.50    1.50    --   28.00 101.00  -2.75   50
 89  ω     -1.00  24.00   0.50    1.50    --   32.00  98.00 -62.06   50
 90  ω      0.00  25.00   0.50    1.50    --   32.00  96.00-142.35   50
 91  ω    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00  21.20   52
 92  ω    -30.00  -4.00   0.50    1.50    --  -36.00 -96.00 128.37   52
 93  ω    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00-103.59   52
 94  ω      5.00  30.00   0.50    1.50    --   36.00  93.00  99.03   50
 95  ω      4.00  29.00   0.50    1.50    --   36.00  95.00-120.00   50
 96  ω    -30.00  -5.00   0.50    1.50    --  -36.00 -94.00 -27.54   50
 97  ω     11.00  36.00   0.50    1.50    --   40.00  89.00-133.91   50
 98  ω    -35.00 -10.00   0.50    1.50    --  -40.00 -93.00  83.72   50
 99  ω    -37.00 -11.00   0.50    1.50    --  -40.00 -87.00-133.19   52
100  ω     15.00  40.00   0.50    1.50    --   44.00  89.00   5.78   50
101  ω     14.00  39.00   0.50    1.50    --   44.00  92.00  98.69   50
102  ω    -43.00 -17.00   0.50    1.50    --  -44.00 -86.00-156.12   52
103  ω    -41.00 -15.00   0.50    1.50    --  -44.00 -90.00 102.29   52
104  ω    -43.00 -18.00   0.50    1.50    --  -44.00 -88.00 -60.52   50
105  ω    -43.00 -17.00   0.50    1.50    --  -44.00 -82.00   3.21   52
106  ω    -53.00 -27.00   0.50    1.50    --  -48.00 -69.00  40.78   52
107  ω    -49.00 -23.00   0.50    1.50    --  -48.00 -75.00 169.87   52
108  ω    -54.00 -28.00   0.50    1.50    --  -52.00 -77.00-152.73   52
109  ω    -56.00 -30.00   0.50    1.50    --  -52.00 -74.00 154.08   52
110  ω    -54.00 -28.00   0.50    1.50    --  -52.00 -74.00-132.57   52
111  ω     29.00  55.00   0.50    1.50    --   52.00  75.00  -7.28   52
112  ω    -57.00 -31.00   0.50    1.50    --  -56.00 -77.00  16.78   52
113  ω    -58.00 -32.00   0.50    1.50    --  -56.00 -74.00 -58.36   52
114  ω    -61.00 -35.00   0.50    1.50    --  -56.00 -70.00  67.61   52
115  ω    -57.00 -32.00   0.50    1.50    --  -56.00 -74.00  38.27   50
116  ω    -63.00 -37.00   0.50    1.50    --  -60.00 -70.00 179.90   52
117  ω     35.00  61.00   0.50    1.50    --   60.00  77.00  29.98   52
118  ω    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00  46.19   52
119  ω    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00 132.70   52
120  ω    -62.00 -36.00   0.50    1.50    --  -60.00 -76.00  32.33   52
121  ω    -61.00 -36.00   0.50    1.50    --  -60.00 -73.00  94.05   50
122  ω     35.00  61.00   0.50    1.50    --   60.00  77.00 -53.48   52
123  ω     39.00  65.00   0.50    1.50    --   64.00  77.00  10.50   52
124  ω    -66.00 -41.00   0.50    1.50    --  -64.00 -70.00-150.38   50
125  ω   -121.00 -95.00   0.50    1.50    --  -64.00 -70.00-150.38   52
126  ω    -67.00 -41.00   0.50    1.50    --  -64.00 -76.00 -79.86   52
127  ω    -68.00 -42.00   0.50    1.50    --  -64.00 -69.00  21.22   52
128  ω    -69.00 -44.00   0.50    1.50    --  -68.00 -73.00-119.95   50
129  ω    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00 126.99   52
130  ω    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00-143.38   52
131  ω    -75.00 -49.00   0.50    6.00    --  -72.00 -76.00 -40.46   52
132  ω    -74.00 -48.00   0.50    6.00    --  -72.00 -73.00 -11.84   52
133  ω    -73.00 -48.00   0.50    6.00    --  -72.00 -73.00 -90.61   50
134  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00-177.92   50
135  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -77.00-112.00   50
136  ω    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00 101.45   52
137  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00  15.38   50
138  ω    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00  68.27   52
139  ω    -77.00 -52.00   0.50    6.00    --  -76.00 -72.00 151.38   50
140  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00 119.91   52
141  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00  28.40   52
142  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -76.00  48.19   52
143  ω    -77.00 -52.00   0.50    6.00    --  -76.00 -73.00  92.27   50
144  ω    -76.00 -51.00   0.50    6.00    --  -76.00 -77.00 -51.89   50
145  ω    -76.00 -51.00   0.50    6.00    --  -76.00 -76.00 178.50   50
146  ω    -81.00 -55.00   0.50    6.00    --  -80.00 -75.00 -93.15   52
147  ω    -81.00 -55.00   0.50    6.00    --  -80.00 -77.00-131.81   52
148  ω    -82.00 -56.00   0.50    6.00    --  -80.00 -74.00 112.36   52
149  ω    -80.00 -55.00   0.50    6.00    --  -80.00 -76.00 -77.12   50
150  ω    -83.00 -57.00   0.50    6.00    --  -80.00 -77.00  -4.48   52
151  ω    -85.00 -60.00   0.50    6.00    --  -84.00 -72.00 162.98   50
152  ω    -85.00 -59.00   0.50    6.00    --  -84.00 -76.00  57.96   52
153  ω    123.00 149.00   0.50    6.00    --   84.00  69.00 -39.18   52
154  ω     62.00  88.00   0.50    6.00    --   84.00  69.00 -39.18   52
155  ω    -89.00 -63.00   0.50    6.00    --  -88.00 -77.00  43.62   52
156  ω    -91.00 -65.00   0.50    6.00    --  -88.00 -74.00  90.70   52
157  ω    -91.00 -65.00   0.50    6.00    --  -88.00 -69.00 -35.33   52
158  ω    -94.00 -69.00   0.50    6.00    --  -93.31 -75.00-164.23   50
159  ω   -139.00-113.00   0.50    6.00    --  -93.31 -75.00-164.23   52
160  ω    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 150.00   52
161  ω    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00  90.00   50
162  ω   -157.00-131.00   0.50    6.00    --  -93.31 -77.00  90.00   52
163  ω    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00 -60.00   50
164  ω    -96.00 -71.00   0.50    6.00    --  -93.31 -68.00 -90.00   50
165  ω   -154.00-128.00   0.50    6.00    --  -93.31 -68.00 -90.00   52
166  ω    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 -30.00   52
167  ω     29.00  54.00   0.50    6.00    --   94.87 -50.00 120.00   50
168  ω     70.00  96.00   0.50    6.00    --   94.87  77.00 -90.00   52
169  ω     74.00 100.00   0.50    6.00    --   94.87  68.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                9694
_reflns_number_total             10092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 4220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0082(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.062
_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)+(0.0780P)²+0.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1159
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C51(H51A,H51B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,
 H52B), C16(H16A,H16B), C14(H14A,H14B), C54(H54A,H54B), C12(H12A,H12B),
 C15(H15A,H15B), C55(H55A,H55B), C17(H17A,H17B), C31(H31A,H31B), C34(H34A,H34B),
  C33(H33A,H33B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C10(H10), C49(H49), C28(H28), C42(H42), C39(H39), C9(H9),
 C48(H48), C20(H20), C4(H4), C3(H3), C27(H27), C29(H29), C47(H47), C23(H23),
 C30(H30), C8(H8), C46(H46), C21(H21), C22(H22), C41(H41), C40(H40), C5(H5)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C18(H18A,H18B,H18C), C57(H57A,H57B,H57C), C37(H37A,H37B,
 H37C)
;
_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 0.17699(5) 0.49029(4) 0.49042(4) 0.02381(15) Uani 1 1 d . . . . .
F5 F 0.4945(3) 1.0813(3) 0.9685(3) 0.0479(7) Uani 1 1 d . . . . .
F8 F 0.3151(3) 1.1474(3) 0.9009(3) 0.0459(6) Uani 1 1 d . . . . .
F7 F 0.5327(3) 1.2919(3) 1.0302(3) 0.0560(8) Uani 1 1 d . . . . .
F2 F 0.8939(3) 1.0748(3) 0.5548(3) 0.0508(7) Uani 1 1 d . . . . .
F6 F 0.4837(3) 1.1740(3) 0.8398(3) 0.0496(7) Uani 1 1 d . . . . .
N6 N 0.2102(3) 0.4458(3) 0.6272(3) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.1374(3) 0.5228(3) 0.3455(3) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.0809(3) 0.6062(3) 0.5311(3) 0.0242(7) Uani 1 1 d . . . . .
N9 N 0.4190(3) 0.2802(3) 0.5302(3) 0.0258(7) Uani 1 1 d . . . . .
F4 F 0.6670(4) 1.0612(4) 0.4682(4) 0.0697(10) Uani 1 1 d . . . . .
N8 N -0.0275(3) 0.4937(3) 0.1708(3) 0.0292(7) Uani 1 1 d . . . . .
N4 N 0.0003(3) 0.3433(3) 0.3783(3) 0.0266(7) Uani 1 1 d . . . . .
N7 N 0.0890(3) 0.8062(3) 0.5816(3) 0.0274(7) Uani 1 1 d . . . . .
F3 F 0.7360(4) 0.9930(3) 0.6126(4) 0.0668(9) Uani 1 1 d . . . . .
N5 N 0.2867(3) 0.3852(3) 0.4646(3) 0.0256(7) Uani 1 1 d . . . . .
F1 F 0.8174(4) 1.2034(3) 0.6599(5) 0.0832(13) Uani 1 1 d . . . . .
N2 N 0.3423(3) 0.6521(3) 0.5937(3) 0.0263(7) Uani 1 1 d . . . . .
C13 C 0.1806(4) 0.9896(3) 0.5370(4) 0.0313(9) Uani 1 1 d . . . . .
H13A H 0.2123 1.0834 0.5693 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2612 0.9666 0.5355 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1910(4) 0.6166(3) 0.3139(4) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.4782(4) 0.6656(4) 0.6312(4) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.5000 0.5918 0.6101 0.036 Uiso 1 1 calc R U . . .
C1 C -0.0561(4) 0.6021(4) 0.4982(4) 0.0256(8) Uani 1 1 d . . . . .
C6 C -0.0518(4) 0.7270(4) 0.5299(4) 0.0260(8) Uani 1 1 d . . . . .
C38 C 0.3301(4) 0.3359(3) 0.3794(4) 0.0264(8) Uani 1 1 d . . . . .
C26 C -0.0679(4) 0.3405(3) 0.2693(4) 0.0265(8) Uani 1 1 d . . . . .
C44 C 0.3393(4) 0.3491(3) 0.5513(4) 0.0258(8) Uani 1 1 d . . . . .
C2 C -0.1842(4) 0.5005(4) 0.4470(4) 0.0287(8) Uani 1 1 d . . . . .
H2 H -0.1892 0.4152 0.4258 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0890(4) 0.5984(4) 0.2043(4) 0.0304(9) Uani 1 1 d . . . . .
C10 C 0.5873(4) 0.7832(4) 0.6992(4) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.6818 0.7893 0.7225 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6379(4) 0.3575(4) 0.7230(4) 0.0294(8) Uani 1 1 d . . . . .
H51A H 0.6005 0.4052 0.7719 0.035 Uiso 1 1 calc R U . . .
H51B H 0.7003 0.3260 0.7724 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1545(4) 0.4751(4) 0.7042(4) 0.0313(9) Uani 1 1 d . . . . .
H49 H 0.0944 0.5212 0.6922 0.038 Uiso 1 1 calc R U . . .
C28 C -0.2482(4) 0.1418(4) 0.2079(4) 0.0322(9) Uani 1 1 d . . . . .
H28 H -0.3335 0.0731 0.1498 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0079(4) 0.4513(4) 0.2578(4) 0.0265(8) Uani 1 1 d . . . . .
C00Y C 0.1627(4) 0.7282(3) 0.5811(3) 0.0258(8) Uani 1 1 d . . . . .
C7 C 0.3131(4) 0.7591(4) 0.6261(4) 0.0274(8) Uani 1 1 d . . . . .
C43 C 0.4125(4) 0.2695(4) 0.4208(4) 0.0281(8) Uani 1 1 d . . . . .
C42 C 0.4691(4) 0.2047(4) 0.3527(4) 0.0318(9) Uani 1 1 d . . . . .
H42 H 0.5253 0.1600 0.3805 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3020(4) 0.3403(4) 0.2693(4) 0.0305(9) Uani 1 1 d . . . . .
H39 H 0.2464 0.3852 0.2410 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5578(4) 0.8913(4) 0.7329(4) 0.0348(9) Uani 1 1 d . . . . .
H9 H 0.6312 0.9725 0.7801 0.042 Uiso 1 1 calc R U . . .
C48 C 0.1811(4) 0.4412(4) 0.7983(4) 0.0345(9) Uani 1 1 d . . . . .
H48 H 0.1390 0.4627 0.8494 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3232(4) 0.7153(4) 0.3699(4) 0.0321(9) Uani 1 1 d . . . . .
H20 H 0.3945 0.7280 0.4437 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5140(4) 0.2422(4) 0.6134(4) 0.0286(8) Uani 1 1 d . . . . .
H50A H 0.5516 0.1878 0.5701 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4597 0.1913 0.6413 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8493(4) 0.5525(4) 0.8044(4) 0.0337(9) Uani 1 1 d . . . . .
H53A H 0.8154 0.5910 0.8613 0.040 Uiso 1 1 calc R U . . .
H53B H 0.9130 0.5140 0.8421 0.040 Uiso 1 1 calc R U . . .
C4 C -0.2967(4) 0.6546(4) 0.4599(4) 0.0339(9) Uani 1 1 d . . . . .
H4 H -0.3810 0.6703 0.4452 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7238(4) 0.4474(4) 0.6916(4) 0.0312(8) Uani 1 1 d . . . . .
H52A H 0.6646 0.4853 0.6480 0.037 Uiso 1 1 calc R U . . .
H52B H 0.7573 0.3998 0.6386 0.037 Uiso 1 1 calc R U . . .
C3 C -0.3036(4) 0.5297(4) 0.4287(4) 0.0332(9) Uani 1 1 d . . . . .
H3 H -0.3921 0.4629 0.3940 0.040 Uiso 1 1 calc R U . . .
C27 C -0.1918(4) 0.2400(4) 0.1806(4) 0.0308(8) Uani 1 1 d . . . . .
H27 H -0.2368 0.2384 0.1036 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1803(4) 0.1448(4) 0.3185(4) 0.0321(9) Uani 1 1 d . . . . .
H29 H -0.2181 0.0791 0.3383 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0152(5) 0.9427(4) 0.2083(4) 0.0365(10) Uani 1 1 d . . . . .
H16A H -0.1030 0.9468 0.2113 0.044 Uiso 1 1 calc R U . . .
H16B H -0.0305 0.8519 0.1701 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2699(4) 0.3752(4) 0.8184(4) 0.0306(8) Uani 1 1 d . . . . .
H47 H 0.2905 0.3517 0.8837 0.037 Uiso 1 1 calc R U . . .
N11 N -0.0101(7) 0.2439(5) -0.0662(6) 0.0704(16) Uani 1 1 d . . . . .
O2 O 0.0703(7) 0.3533(4) -0.0205(5) 0.0923(18) Uani 1 1 d . . . . .
C23 C 0.1119(4) 0.6753(4) 0.1455(4) 0.0337(9) Uani 1 1 d . . . . .
H23 H 0.0423 0.6614 0.0702 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0634(4) 0.9330(4) 0.4090(4) 0.0341(9) Uani 1 1 d . . . . .
H14A H 0.0453 0.8416 0.3704 0.041 Uiso 1 1 calc R U . . .
H14B H -0.0237 0.9405 0.4110 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9327(4) 0.6574(4) 0.7839(4) 0.0319(9) Uani 1 1 d . . . . .
H54A H 0.8738 0.7051 0.7585 0.038 Uiso 1 1 calc R U . . .
H54B H 0.9545 0.6182 0.7182 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0551(4) 0.2456(4) 0.4014(4) 0.0286(8) Uani 1 1 d . . . . .
H30 H -0.0065 0.2460 0.4773 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1367(4) 0.9450(3) 0.6214(4) 0.0307(9) Uani 1 1 d . . . . .
H12A H 0.2173 0.9860 0.7021 0.037 Uiso 1 1 calc R U . . .
H12B H 0.0601 0.9728 0.6272 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1004(4) 0.9991(4) 0.3350(4) 0.0350(9) Uani 1 1 d . . . . .
H15A H 0.1182 1.0905 0.3734 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1878 0.9918 0.3332 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2967(4) 0.3798(3) 0.6469(4) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.4190(4) 0.8789(4) 0.6964(4) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.3961 0.9518 0.7192 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3282(4) 0.3442(3) 0.7402(4) 0.0289(8) Uani 1 1 d . . . . .
H46 H 0.3892 0.2989 0.7516 0.035 Uiso 1 1 calc R U . . .
O1 O -0.1179(7) 0.2060(5) -0.0547(7) 0.103(2) Uani 1 1 d . . . . .
C55 C 1.0693(5) 0.7501(4) 0.8940(4) 0.0367(9) Uani 1 1 d . . . . .
H55A H 1.0473 0.7890 0.9597 0.044 Uiso 1 1 calc R U . . .
H55B H 1.1281 0.7022 0.9193 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0122(5) 1.0069(4) 0.1304(5) 0.0436(11) Uani 1 1 d . . . . .
H17A H 0.0966 0.9989 0.1226 0.052 Uiso 1 1 calc R U . . .
H17B H 0.0307 1.0984 0.1689 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3449(5) 0.7930(4) 0.3130(4) 0.0354(9) Uani 1 1 d . . . . .
H21 H 0.4324 0.8617 0.3497 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2428(5) 0.7738(4) 0.2038(4) 0.0366(10) Uani 1 1 d . . . . .
H22 H 0.2626 0.8293 0.1678 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4387(4) 0.2095(4) 0.2438(4) 0.0350(9) Uani 1 1 d . . . . .
H41 H 0.4736 0.1657 0.1947 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3578(4) 0.2770(4) 0.2029(4) 0.0343(9) Uani 1 1 d . . . . .
H40 H 0.3410 0.2791 0.1277 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1709(4) 0.7569(4) 0.5118(4) 0.0316(9) Uani 1 1 d . . . . .
H5 H -0.1664 0.8420 0.5337 0.038 Uiso 1 1 calc R U . . .
B2 B 0.4580(5) 1.1745(4) 0.9365(5) 0.0319(10) Uani 1 1 d . . . . .
C31 C -0.1644(4) 0.4561(4) 0.0681(4) 0.0372(9) Uani 1 1 d . . . . .
H31A H -0.2298 0.3775 0.0597 0.045 Uiso 1 1 calc R U . . .
H31B H -0.1516 0.4357 -0.0051 0.045 Uiso 1 1 calc R U . . .
C34 C -0.3258(6) 0.6939(5) 0.1850(5) 0.0500(12) Uani 1 1 d . . . . .
H34A H -0.3141 0.7367 0.2667 0.060 Uiso 1 1 calc R U . . .
H34B H -0.2776 0.7594 0.1654 0.060 Uiso 1 1 calc R U . . .
C33 C -0.2530(5) 0.5960(5) 0.1839(5) 0.0488(12) Uani 1 1 d . . . . .
H33A H -0.1610 0.6349 0.2558 0.059 Uiso 1 1 calc R U . . .
H33B H -0.3113 0.5215 0.1872 0.059 Uiso 1 1 calc R U . . .
C56 C 1.1531(6) 0.8552(5) 0.8746(5) 0.0504(12) Uani 1 1 d . . . . .
H56A H 1.1840 0.8183 0.8157 0.076 Uiso 1 1 calc R U . . .
H56B H 1.2352 0.9147 0.9503 0.076 Uiso 1 1 calc R U . . .
H56C H 1.0942 0.9004 0.8454 0.076 Uiso 1 1 calc R U . . .
C32 C -0.2317(5) 0.5533(5) 0.0752(5) 0.0452(11) Uani 1 1 d . . . . .
H32A H -0.1722 0.6282 0.0732 0.054 Uiso 1 1 calc R U . . .
H32B H -0.3237 0.5171 0.0038 0.054 Uiso 1 1 calc R U . . .
C18 C -0.1126(6) 0.9477(5) 0.0064(5) 0.0529(13) Uani 1 1 d . . . . .
H18A H -0.0864 0.9811 -0.0457 0.079 Uiso 1 1 calc R U . . .
H18B H -0.1917 0.9689 0.0125 0.079 Uiso 1 1 calc R U . . .
H18C H -0.1399 0.8553 -0.0272 0.079 Uiso 1 1 calc R U . . .
C35 C -0.4797(6) 0.6375(6) 0.0992(6) 0.0591(14) Uani 1 1 d . . . . .
H35A H -0.5332 0.6035 0.1372 0.071 Uiso 1 1 calc R U . . .
H35B H -0.4967 0.5656 0.0274 0.071 Uiso 1 1 calc R U . . .
B1 B 0.7785(6) 1.0841(6) 0.5740(6) 0.0476(14) Uani 1 1 d . . . . .
C57 C 0.0207(6) 0.1484(6) -0.1423(6) 0.0612(15) Uani 1 1 d . . . . .
H57A H 0.0447 0.1790 -0.1968 0.092 Uiso 1 1 calc R U . . .
H57B H -0.0618 0.0690 -0.1887 0.092 Uiso 1 1 calc R U . . .
H57C H 0.1000 0.1332 -0.0923 0.092 Uiso 1 1 calc R U . . .
C37 C -0.4951(7) 0.7610(7) -0.0291(7) 0.0744(19) Uani 1 1 d . . . . .
H37A H -0.5253 0.6813 -0.0979 0.112 Uiso 1 1 calc R U . . .
H37B H -0.3931 0.8039 0.0071 0.112 Uiso 1 1 calc R U . . .
H37C H -0.5408 0.8160 -0.0555 0.112 Uiso 1 1 calc R U . . .
C36 C -0.5350(7) 0.7332(7) 0.0604(6) 0.0662(16) Uani 1 1 d . . . . .
H36A H -0.6386 0.6994 0.0262 0.079 Uiso 1 1 calc R U . . .
H36B H -0.4984 0.8136 0.1317 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 1.960(4) . ?
Fe1 N3 1.976(4) . ?
Fe1 N1 1.979(3) . ?
Fe1 N4 1.973(3) . ?
Fe1 N5 1.962(3) . ?
Fe1 N2 1.988(3) . ?
F5 B2 1.389(6) . ?
F8 B2 1.395(5) . ?
F7 B2 1.371(5) . ?
F2 B1 1.398(6) . ?
F6 B2 1.395(6) . ?
N6 C49 1.360(5) . ?
N6 C45 1.368(5) . ?
N3 C19 1.384(5) . ?
N3 C25 1.335(5) . ?
N1 C1 1.396(5) . ?
N1 C00Y 1.328(5) . ?
N9 C44 1.369(5) . ?
N9 C43 1.381(5) . ?
N9 C50 1.482(5) . ?
F4 B1 1.390(8) . ?
N8 C24 1.389(5) . ?
N8 C25 1.355(6) . ?
N8 C31 1.478(6) . ?
N4 C26 1.350(6) . ?
N4 C30 1.352(5) . ?
N7 C6 1.397(5) . ?
N7 C00Y 1.362(5) . ?
N7 C12 1.473(5) . ?
F3 B1 1.384(6) . ?
N5 C38 1.393(5) . ?
N5 C44 1.327(6) . ?
F1 B1 1.378(7) . ?
N2 C11 1.349(5) . ?
N2 C7 1.365(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(6) . ?
C13 C12 1.536(6) . ?
C19 C24 1.395(6) . ?
C19 C20 1.407(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(6) . ?
C1 C6 1.402(5) . ?
C1 C2 1.401(5) . ?
C6 C5 1.392(5) . ?
C38 C43 1.404(6) . ?
C38 C39 1.390(6) . ?
C26 C25 1.470(5) . ?
C26 C27 1.396(6) . ?
C44 C45 1.468(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C24 C23 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.548(6) . ?
C51 C52 1.510(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.370(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(6) . ?
C28 C29 1.365(7) . ?
C00Y C7 1.455(5) . ?
C7 C8 1.391(6) . ?
C43 C42 1.408(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.374(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.527(6) . ?
C53 C54 1.523(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(6) . ?
C4 C5 1.388(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C3 H3 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.514(7) . ?
C16 C17 1.519(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.396(6) . ?
N11 O2 1.212(7) . ?
N11 O1 1.246(7) . ?
N11 C57 1.464(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.524(6) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C45 C46 1.373(6) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.528(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.402(6) . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.553(8) . ?
C34 C35 1.505(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.490(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.538(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C36 1.489(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
N6 Fe1 N3 176.14(15) . . ?
N6 Fe1 N1 96.58(13) . . ?
N6 Fe1 N4 95.93(14) . . ?
N6 Fe1 N5 80.55(14) . . ?
N6 Fe1 N2 89.94(14) . . ?
N3 Fe1 N1 85.71(13) . . ?
N3 Fe1 N2 93.51(14) . . ?
N1 Fe1 N2 80.44(13) . . ?
N4 Fe1 N3 80.79(14) . . ?
N4 Fe1 N1 93.82(13) . . ?
N4 Fe1 N2 172.25(14) . . ?
N5 Fe1 N3 97.40(14) . . ?
N5 Fe1 N1 174.76(16) . . ?
N5 Fe1 N4 90.85(13) . . ?
N5 Fe1 N2 95.13(13) . . ?
C49 N6 Fe1 125.4(3) . . ?
C49 N6 C45 117.2(4) . . ?
C45 N6 Fe1 117.4(3) . . ?
C19 N3 Fe1 138.3(3) . . ?
C25 N3 Fe1 113.5(3) . . ?
C25 N3 C19 106.3(4) . . ?
C1 N1 Fe1 138.1(3) . . ?
C00Y N1 Fe1 113.4(3) . . ?
C00Y N1 C1 106.1(3) . . ?
C44 N9 C43 106.3(3) . . ?
C44 N9 C50 128.2(3) . . ?
C43 N9 C50 124.7(3) . . ?
C24 N8 C31 122.8(4) . . ?
C25 N8 C24 106.2(3) . . ?
C25 N8 C31 130.4(3) . . ?
C26 N4 Fe1 116.3(3) . . ?
C26 N4 C30 118.3(3) . . ?
C30 N4 Fe1 125.4(3) . . ?
C6 N7 C12 123.4(3) . . ?
C00Y N7 C6 106.0(3) . . ?
C00Y N7 C12 130.5(3) . . ?
C38 N5 Fe1 138.3(3) . . ?
C44 N5 Fe1 114.8(3) . . ?
C44 N5 C38 106.9(3) . . ?
C11 N2 Fe1 126.3(3) . . ?
C11 N2 C7 117.9(3) . . ?
C7 N2 Fe1 115.8(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C14 C13 C12 113.8(3) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
N3 C19 C24 108.1(3) . . ?
N3 C19 C20 131.6(4) . . ?
C24 C19 C20 120.3(4) . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C10 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
N1 C1 C6 108.2(3) . . ?
N1 C1 C2 131.6(3) . . ?
C2 C1 C6 120.1(3) . . ?
N7 C6 C1 106.8(3) . . ?
C5 C6 N7 130.2(4) . . ?
C5 C6 C1 123.0(4) . . ?
N5 C38 C43 107.4(4) . . ?
C39 C38 N5 131.6(4) . . ?
C39 C38 C43 121.0(3) . . ?
N4 C26 C25 111.5(3) . . ?
N4 C26 C27 122.0(4) . . ?
C27 C26 C25 126.5(4) . . ?
N9 C44 C45 130.9(4) . . ?
N5 C44 N9 111.9(3) . . ?
N5 C44 C45 117.0(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
N8 C24 C19 107.1(4) . . ?
N8 C24 C23 130.4(4) . . ?
C19 C24 C23 122.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
H51A C51 H51B 107.6 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C52 C51 C50 114.1(3) . . ?
N6 C49 H49 118.5 . . ?
N6 C49 C48 122.9(4) . . ?
C48 C49 H49 118.5 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
N3 C25 N8 112.3(3) . . ?
N3 C25 C26 116.0(4) . . ?
N8 C25 C26 131.7(4) . . ?
N1 C00Y N7 112.8(3) . . ?
N1 C00Y C7 117.2(3) . . ?
N7 C00Y C7 129.9(3) . . ?
N2 C7 C00Y 111.1(3) . . ?
N2 C7 C8 121.7(4) . . ?
C8 C7 C00Y 127.2(3) . . ?
N9 C43 C38 107.4(3) . . ?
N9 C43 C42 131.1(4) . . ?
C38 C43 C42 121.4(4) . . ?
C43 C42 H42 121.8 . . ?
C41 C42 C43 116.5(4) . . ?
C41 C42 H42 121.8 . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 H39 121.3 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.2(4) . . ?
C21 C20 H20 121.4 . . ?
N9 C50 C51 112.7(3) . . ?
N9 C50 H50A 109.1 . . ?
N9 C50 H50B 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C54 C53 C52 114.6(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.3(4) . . ?
C51 C52 C53 110.4(4) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.9(4) . . ?
C30 C29 H29 120.5 . . ?
H16A C16 H16B 107.5 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15 C16 C17 115.1(4) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C48 C47 H47 120.9 . . ?
C48 C47 C46 118.3(4) . . ?
C46 C47 H47 120.9 . . ?
O2 N11 O1 125.3(5) . . ?
O2 N11 C57 117.5(5) . . ?
O1 N11 C57 117.1(5) . . ?
C24 C23 H23 122.0 . . ?
C22 C23 C24 116.1(4) . . ?
C22 C23 H23 122.0 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.2(3) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C53 C54 C55 113.5(4) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
N4 C30 C29 122.5(4) . . ?
N4 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N7 C12 C13 113.0(3) . . ?
N7 C12 H12A 109.0 . . ?
N7 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C16 C15 C14 112.1(3) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 C45 C44 109.8(3) . . ?
N6 C45 C46 122.5(3) . . ?
C46 C45 C44 127.6(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.9(4) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.4(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.0 . . ?
C42 C41 H41 118.9 . . ?
C42 C41 C40 122.2(4) . . ?
C40 C41 H41 118.9 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C6 C5 H5 122.1 . . ?
C4 C5 C6 115.8(4) . . ?
C4 C5 H5 122.1 . . ?
F5 B2 F8 109.6(4) . . ?
F5 B2 F6 108.9(4) . . ?
F8 B2 F6 108.2(4) . . ?
F7 B2 F5 111.0(4) . . ?
F7 B2 F8 109.0(4) . . ?
F7 B2 F6 110.1(4) . . ?
N8 C31 H31A 108.4 . . ?
N8 C31 H31B 108.4 . . ?
N8 C31 C32 115.7(4) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C35 C34 C33 114.4(5) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C32 C33 C34 111.8(4) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 C31 114.1(4) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.4(5) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
F4 B1 F2 110.3(5) . . ?
F3 B1 F2 109.0(4) . . ?
F3 B1 F4 107.9(5) . . ?
F1 B1 F2 108.8(5) . . ?
F1 B1 F4 110.9(4) . . ?
F1 B1 F3 109.8(5) . . ?
N11 C57 H57A 109.5 . . ?
N11 C57 H57B 109.5 . . ?
N11 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 C35 113.7(5) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 C49 C48 179.8(3) . . . . ?
Fe1 N6 C45 C44 -3.8(4) . . . . ?
Fe1 N6 C45 C46 179.6(3) . . . . ?
Fe1 N3 C19 C24 -162.1(3) . . . . ?
Fe1 N3 C19 C20 20.1(7) . . . . ?
Fe1 N3 C25 N8 166.3(2) . . . . ?
Fe1 N3 C25 C26 -15.8(4) . . . . ?
Fe1 N1 C1 C6 -160.0(3) . . . . ?
Fe1 N1 C1 C2 22.7(7) . . . . ?
Fe1 N1 C00Y N7 164.7(3) . . . . ?
Fe1 N1 C00Y C7 -15.2(5) . . . . ?
Fe1 N4 C26 C25 0.3(4) . . . . ?
Fe1 N4 C26 C27 178.1(3) . . . . ?
Fe1 N4 C30 C29 179.9(3) . . . . ?
Fe1 N5 C38 C43 178.3(3) . . . . ?
Fe1 N5 C38 C39 -3.8(7) . . . . ?
Fe1 N5 C44 N9 -177.7(2) . . . . ?
Fe1 N5 C44 C45 6.4(4) . . . . ?
Fe1 N2 C11 C10 177.2(3) . . . . ?
Fe1 N2 C7 C00Y 3.1(4) . . . . ?
Fe1 N2 C7 C8 -178.8(3) . . . . ?
N6 C49 C48 C47 0.8(6) . . . . ?
N6 C45 C46 C47 0.4(6) . . . . ?
N3 C19 C24 N8 0.7(4) . . . . ?
N3 C19 C24 C23 -178.0(3) . . . . ?
N3 C19 C20 C21 178.8(4) . . . . ?
N1 C1 C6 N7 0.3(4) . . . . ?
N1 C1 C6 C5 -178.5(4) . . . . ?
N1 C1 C2 C3 177.9(4) . . . . ?
N1 C00Y C7 N2 8.0(5) . . . . ?
N1 C00Y C7 C8 -169.9(4) . . . . ?
N9 C44 C45 N6 -176.7(4) . . . . ?
N9 C44 C45 C46 -0.3(6) . . . . ?
N9 C43 C42 C41 177.7(4) . . . . ?
N8 C24 C23 C22 -179.5(4) . . . . ?
N8 C31 C32 C33 -56.3(5) . . . . ?
N4 C26 C25 N3 10.2(4) . . . . ?
N4 C26 C25 N8 -172.3(4) . . . . ?
N4 C26 C27 C28 2.0(5) . . . . ?
N7 C6 C5 C4 -178.4(4) . . . . ?
N7 C00Y C7 N2 -171.9(4) . . . . ?
N7 C00Y C7 C8 10.2(7) . . . . ?
N5 C38 C43 N9 -0.5(4) . . . . ?
N5 C38 C43 C42 178.0(3) . . . . ?
N5 C38 C39 C40 -177.6(4) . . . . ?
N5 C44 C45 N6 -1.7(5) . . . . ?
N5 C44 C45 C46 174.6(4) . . . . ?
N2 C11 C10 C9 1.4(7) . . . . ?
N2 C7 C8 C9 1.4(7) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C19 N3 C25 N8 -0.9(4) . . . . ?
C19 N3 C25 C26 177.1(3) . . . . ?
C19 C24 C23 C22 -1.1(6) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C11 N2 C7 C00Y -178.7(4) . . . . ?
C11 N2 C7 C8 -0.6(6) . . . . ?
C11 C10 C9 C8 -0.6(7) . . . . ?
C1 N1 C00Y N7 -1.3(5) . . . . ?
C1 N1 C00Y C7 178.8(3) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C6 N7 C00Y N1 1.5(5) . . . . ?
C6 N7 C00Y C7 -178.6(4) . . . . ?
C6 N7 C12 C13 -105.2(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C38 N5 C44 N9 1.5(4) . . . . ?
C38 N5 C44 C45 -174.4(3) . . . . ?
C38 C43 C42 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C26 N4 C30 C29 -1.5(5) . . . . ?
C44 N9 C43 C38 1.3(4) . . . . ?
C44 N9 C43 C42 -176.9(4) . . . . ?
C44 N9 C50 C51 -62.7(5) . . . . ?
C44 N5 C38 C43 -0.6(4) . . . . ?
C44 N5 C38 C39 177.4(4) . . . . ?
C44 C45 C46 C47 -175.5(4) . . . . ?
C2 C1 C6 N7 178.0(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C24 N8 C25 N3 1.3(4) . . . . ?
C24 N8 C25 C26 -176.2(4) . . . . ?
C24 N8 C31 C32 -60.3(5) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C24 C23 C22 C21 0.9(6) . . . . ?
C10 C9 C8 C7 -0.7(7) . . . . ?
C49 N6 C45 C44 176.2(3) . . . . ?
C49 N6 C45 C46 -0.4(5) . . . . ?
C49 C48 C47 C46 -0.7(6) . . . . ?
C28 C29 C30 N4 2.1(6) . . . . ?
C25 N3 C19 C24 0.0(4) . . . . ?
C25 N3 C19 C20 -177.7(4) . . . . ?
C25 N8 C24 C19 -1.2(4) . . . . ?
C25 N8 C24 C23 177.4(4) . . . . ?
C25 N8 C31 C32 109.8(5) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C00Y N1 C1 C6 0.6(4) . . . . ?
C00Y N1 C1 C2 -176.8(4) . . . . ?
C00Y N7 C6 C1 -1.0(4) . . . . ?
C00Y N7 C6 C5 177.6(4) . . . . ?
C00Y N7 C12 C13 72.0(5) . . . . ?
C00Y C7 C8 C9 179.1(4) . . . . ?
C7 N2 C11 C10 -0.8(6) . . . . ?
C43 N9 C44 N5 -1.8(4) . . . . ?
C43 N9 C44 C45 173.4(4) . . . . ?
C43 N9 C50 C51 105.9(4) . . . . ?
C43 C38 C39 C40 0.1(5) . . . . ?
C43 C42 C41 C40 1.1(6) . . . . ?
C42 C41 C40 C39 -1.3(6) . . . . ?
C39 C38 C43 N9 -178.7(3) . . . . ?
C39 C38 C43 C42 -0.2(6) . . . . ?
C48 C47 C46 C45 0.1(6) . . . . ?
C20 C19 C24 N8 178.8(3) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C50 N9 C44 N5 168.5(3) . . . . ?
C50 N9 C44 C45 -16.3(6) . . . . ?
C50 N9 C43 C38 -169.4(3) . . . . ?
C50 N9 C43 C42 12.3(6) . . . . ?
C50 C51 C52 C53 -175.9(3) . . . . ?
C53 C54 C55 C56 -179.9(4) . . . . ?
C52 C51 C50 N9 -55.2(4) . . . . ?
C52 C53 C54 C55 -171.3(3) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C27 C26 C25 N3 -167.4(3) . . . . ?
C27 C26 C25 N8 10.0(6) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C29 C28 C27 C26 -1.3(6) . . . . ?
C14 C13 C12 N7 59.1(4) . . . . ?
C54 C53 C52 C51 -172.8(3) . . . . ?
C30 N4 C26 C25 -178.4(3) . . . . ?
C30 N4 C26 C27 -0.6(5) . . . . ?
C12 N7 C6 C1 176.7(4) . . . . ?
C12 N7 C6 C5 -4.6(7) . . . . ?
C12 N7 C00Y N1 -176.1(4) . . . . ?
C12 N7 C00Y C7 3.9(7) . . . . ?
C12 C13 C14 C15 168.3(3) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
C45 N6 C49 C48 -0.2(6) . . . . ?
C17 C16 C15 C14 178.0(4) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C31 N8 C24 C19 170.9(4) . . . . ?
C31 N8 C24 C23 -10.5(6) . . . . ?
C31 N8 C25 N3 -170.0(4) . . . . ?
C31 N8 C25 C26 12.5(7) . . . . ?
C34 C33 C32 C31 -178.7(4) . . . . ?
C34 C35 C36 C37 76.2(7) . . . . ?
C33 C34 C35 C36 -154.9(5) . . . . ?
C35 C34 C33 C32 73.9(6) . . . . ?

_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
;
####################################################################### 
# 
# 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_02
_database_code_depnum_ccdc_archive 'CCDC 2352249'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H57 Fe N9, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C55 H67 B2 F8 Fe N9 O'
_chemical_formula_weight         1099.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5535(3)
_cell_length_b                   16.3130(2)
_cell_length_c                   18.8082(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2251(17)
_cell_angle_gamma                90
_cell_volume                     5282.70(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.366
_cell_measurement_theta_min      3.156
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30191
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.401
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8640
_reflns_number_total             9568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.097
_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)+(0.0611P)²+7.7322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F1 \\sim B1-F1A \\sim B1-F3 \\sim B1-F3A \\sim B1-F4 \\sim B1-F4A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A \\sim C37-C38 \\sim C37A-C38A \\sim C38-C39 \\sim
C38A-C39
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 F4-B1 \\sim F4-B1A
 with sigma of 0.02
 F1-F4 \\sim F4-F3 \\sim F3-F1
 with sigma of 0.02
 F1A-F4A \\sim F4A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F3-B1 \\sim F3A-B1A \\sim F1-B1 \\sim F1A-B1A \\sim F4-B1 \\sim F4A-B1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F3 \\sim F3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F4A \\sim F4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C36) = Uanis(C36A) = Uanis(C35) = Uanis(C35A)
Uanis(C37) = Uanis(C38) = Uanis(C37A) = Uanis(C38A)
Uanis(F1) = Uanis(F1A)
Uanis(B1A) = Uanis(B1)
Uanis(F6A) = Uanis(F6)
Uanis(F5A) = Uanis(F5)
4. Others
 Sof(F4A)=Sof(F3A)=Sof(F1A)=Sof(B1A)=1-FVAR(1)
 Sof(F4)=Sof(F3)=Sof(F1)=Sof(B1)=FVAR(1)
 Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F5)=Sof(F6)=FVAR(2)
 Sof(H39C)=Sof(H39D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=
 Sof(H38D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36C)=
 Sof(H36D)=1-FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(H39A)=Sof(H39B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C30(H30A,H30B), C39(H39A,H39B), C39(H39C,H39D), C33(H33A,
 H33B), C31(H31A,H31B), C4(H4A,H4B), C38(H38A,H38B), C3(H3A,H3B), C37(H37A,
 H37B), C5(H5A,H5B), C2(H2A,H2B), C36(H36A,H36B), C53(H53A,H53B), C54(H54A,
 H54B), C37A(H37C,H37D), C38A(H38C,H38D), C36A(H36C,H36D)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C9(H9), C7(H7), C43(H43), C27(H27), C10(H10), C28(H28), C21(H21),
 C49(H49), C16(H16), C14(H14), C19(H19), C17(H17), C50(H50), C42(H42), C51(H51),
  C44(H44), C18(H18), C8(H8), C48(H48), C25(H25), C15(H15), C20(H20), C26(H26)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C1(H1A,H1B,H1C), C52(H52A,H52B,
 H52C), C55(H55A,H55B,H55C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50230(2) 0.62283(2) 0.73496(2) 0.02340(12) Uani 1 1 d . . . . .
N4 N 0.56650(13) 0.63108(14) 0.66039(12) 0.0261(5) Uani 1 1 d . . . . .
N5 N 0.55437(12) 0.52565(14) 0.78219(12) 0.0261(5) Uani 1 1 d . . . . .
N1 N 0.56529(12) 0.70853(14) 0.79484(12) 0.0250(5) Uani 1 1 d . . . . .
N9 N 0.55695(13) 0.38964(14) 0.79888(13) 0.0277(5) Uani 1 1 d . . . . .
N6 N 0.43469(13) 0.53597(14) 0.68122(12) 0.0268(5) Uani 1 1 d . . . . .
N7 N 0.55774(13) 0.81995(14) 0.86329(13) 0.0299(5) Uani 1 1 d . . . . .
N8 N 0.46206(14) 0.82134(15) 0.60569(14) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.43988(13) 0.63655(13) 0.81109(13) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.44941(12) 0.71526(14) 0.67752(12) 0.0262(5) Uani 1 1 d . . . . .
C24 C 0.61756(15) 0.50736(18) 0.83639(15) 0.0277(6) Uani 1 1 d . . . . .
C41 C 0.68991(16) 0.74961(19) 0.75355(16) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.6954 0.7012 0.7270 0.039 Uiso 1 1 calc R U . . .
C32 C 0.47713(19) 0.3083(2) 0.90934(18) 0.0403(7) Uani 1 1 d . . . . .
H32A H 0.4503 0.2690 0.9362 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5327 0.3086 0.9328 0.048 Uiso 1 1 calc R U . . .
C46 C 0.52581(15) 0.74663(16) 0.83900(14) 0.0244(5) Uani 1 1 d . . . . .
C9 C 0.27670(18) 0.8324(2) 0.7088(2) 0.0438(8) Uani 1 1 d . . . . .
H9 H 0.2338 0.8317 0.7328 0.053 Uiso 1 1 calc R U . . .
C11 C 0.38969(15) 0.77036(17) 0.68086(16) 0.0298(6) Uani 1 1 d . . . . .
C7 C 0.34713(19) 0.9042(2) 0.6288(2) 0.0467(8) Uani 1 1 d . . . . .
H7 H 0.3537 0.9501 0.5996 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7348(2) 0.8840(2) 0.7977(2) 0.0496(9) Uani 1 1 d . . . . .
H43 H 0.7714 0.9269 0.7983 0.060 Uiso 1 1 calc R U . . .
C27 C 0.73039(17) 0.4351(2) 0.94025(17) 0.0365(7) Uani 1 1 d . . . . .
H27 H 0.7694 0.4122 0.9770 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3266(3) 1.1129(3) 0.8674(3) 0.0656(11) Uani 0.861(4) 1 d D . P A 1
H35A H 0.2849 1.1393 0.8327 0.098 Uiso 0.861(4) 1 calc R U P A 1
H35B H 0.3687 1.1523 0.8830 0.098 Uiso 0.861(4) 1 calc R U P A 1
H35C H 0.3063 1.0942 0.9096 0.098 Uiso 0.861(4) 1 calc R U P A 1
C30 C 0.53678(18) 0.30147(17) 0.79441(17) 0.0330(6) Uani 1 1 d . . . . .
H30A H 0.5833 0.2696 0.8166 0.040 Uiso 1 1 calc R U . . .
H30B H 0.5230 0.2857 0.7427 0.040 Uiso 1 1 calc R U . . .
C10 C 0.32731(16) 0.76674(19) 0.71718(17) 0.0343(7) Uani 1 1 d . . . . .
H10 H 0.3201 0.7210 0.7464 0.041 Uiso 1 1 calc R U . . .
C39 C 0.52543(18) 0.88579(19) 0.9017(2) 0.0424(8) Uani 1 1 d D . . . .
H39A H 0.5661 0.9269 0.9198 0.051 Uiso 0.861(4) 1 calc R U P A 1
H39B H 0.5061 0.8630 0.9437 0.051 Uiso 0.861(4) 1 calc R U P A 1
H39C H 0.5637 0.9308 0.9041 0.051 Uiso 0.139(4) 1 calc R U P A 2
H39D H 0.5313 0.8651 0.9519 0.051 Uiso 0.139(4) 1 calc R U P A 2
C28 C 0.67573(17) 0.38449(19) 0.90047(16) 0.0332(6) Uani 1 1 d . . . . .
H28 H 0.6761 0.3270 0.9084 0.040 Uiso 1 1 calc R U . . .
C33 C 0.44419(19) 0.3927(2) 0.91655(19) 0.0440(8) Uani 1 1 d . . . . .
H33A H 0.3910 0.3956 0.8870 0.053 Uiso 1 1 calc R U . . .
H33B H 0.4764 0.4338 0.8973 0.053 Uiso 1 1 calc R U . . .
C23 C 0.52013(14) 0.45445(16) 0.76130(14) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.40675(16) 0.39217(17) 0.67382(16) 0.0288(6) Uani 1 1 d . . . . .
H21 H 0.4200 0.3381 0.6906 0.035 Uiso 1 1 calc R U . . .
C45 C 0.62251(16) 0.82960(18) 0.83162(16) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.34707(17) 0.68196(18) 0.90931(17) 0.0346(7) Uani 1 1 d . . . . .
H49 H 0.3145 0.6980 0.9417 0.042 Uiso 1 1 calc R U . . .
C29 C 0.61996(15) 0.42179(17) 0.84814(15) 0.0268(6) Uani 1 1 d . . . . .
C16 C 0.67309(17) 0.5936(2) 0.60435(16) 0.0346(7) Uani 1 1 d . . . . .
H16 H 0.7132 0.5558 0.6005 0.042 Uiso 1 1 calc R U . . .
C47 C 0.45640(15) 0.70538(16) 0.85322(15) 0.0255(6) Uani 1 1 d . . . . .
C14 C 0.60435(16) 0.71727(19) 0.56984(16) 0.0318(6) Uani 1 1 d . . . . .
H14 H 0.5962 0.7656 0.5412 0.038 Uiso 1 1 calc R U . . .
C19 C 0.32640(17) 0.48561(18) 0.59406(16) 0.0325(6) Uani 1 1 d . . . . .
H19 H 0.2839 0.4971 0.5557 0.039 Uiso 1 1 calc R U . . .
C17 C 0.62317(16) 0.57879(18) 0.65145(16) 0.0307(6) Uani 1 1 d . . . . .
H17 H 0.6292 0.5294 0.6787 0.037 Uiso 1 1 calc R U . . .
C22 C 0.45087(16) 0.45734(17) 0.70361(15) 0.0273(6) Uani 1 1 d . . . . .
C40 C 0.62751(15) 0.75949(17) 0.79012(15) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.47001(19) 0.27761(19) 0.83131(17) 0.0381(7) Uani 1 1 d . . . . .
H31A H 0.4660 0.2171 0.8314 0.046 Uiso 1 1 calc R U . . .
H31B H 0.4211 0.2991 0.8020 0.046 Uiso 1 1 calc R U . . .
C13 C 0.55671(15) 0.69978(17) 0.61866(15) 0.0277(6) Uani 1 1 d . . . . .
C50 C 0.33143(18) 0.61155(18) 0.86837(18) 0.0371(7) Uani 1 1 d . . . . .
H50 H 0.2884 0.5779 0.8729 0.045 Uiso 1 1 calc R U . . .
C6 C 0.39781(16) 0.83736(18) 0.63654(18) 0.0353(7) Uani 1 1 d . . . . .
C42 C 0.74226(19) 0.8125(2) 0.75785(19) 0.0419(8) Uani 1 1 d . . . . .
H42 H 0.7846 0.8078 0.7334 0.050 Uiso 1 1 calc R U . . .
C51 C 0.37908(16) 0.59048(18) 0.82070(17) 0.0319(6) Uani 1 1 d . . . . .
H51 H 0.3684 0.5413 0.7935 0.038 Uiso 1 1 calc R U . . .
C44 C 0.67607(19) 0.8937(2) 0.8359(2) 0.0434(8) Uani 1 1 d . . . . .
H44 H 0.6721 0.9415 0.8638 0.052 Uiso 1 1 calc R U . . .
C18 C 0.37398(15) 0.54816(18) 0.62677(15) 0.0278(6) Uani 1 1 d . . . . .
H18 H 0.3631 0.6026 0.6098 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2869(2) 0.8996(2) 0.6661(2) 0.0518(9) Uani 1 1 d . . . . .
H8 H 0.2512 0.9438 0.6625 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5616(2) 0.9268(2) 0.5904(2) 0.0481(9) Uani 1 1 d . . . . .
H4A H 0.6043 0.8887 0.6101 0.058 Uiso 1 1 calc R U . . .
H4B H 0.5789 0.9608 0.5529 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4415(2) 0.4140(2) 0.9949(2) 0.0525(9) Uani 1 1 d . . . . .
H34A H 0.4171 0.4679 0.9967 0.079 Uiso 1 1 calc R U . . .
H34B H 0.4944 0.4154 1.0236 0.079 Uiso 1 1 calc R U . . .
H34C H 0.4111 0.3725 1.0148 0.079 Uiso 1 1 calc R U . . .
C38 C 0.4572(2) 0.9269(2) 0.8474(2) 0.0423(7) Uani 0.861(4) 1 d D . P A 1
H38A H 0.4764 0.9459 0.8041 0.051 Uiso 0.861(4) 1 calc R U P A 1
H38B H 0.4158 0.8859 0.8314 0.051 Uiso 0.861(4) 1 calc R U P A 1
C3 C 0.5471(2) 0.9818(2) 0.6503(3) 0.0560(10) Uani 1 1 d . . . . .
H3A H 0.5409 0.9478 0.6924 0.067 Uiso 1 1 calc R U . . .
H3B H 0.4979 1.0120 0.6338 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4239(2) 0.9990(2) 0.8822(2) 0.0423(7) Uani 0.861(4) 1 d D . P A 1
H37A H 0.4054 0.9798 0.9258 0.051 Uiso 0.861(4) 1 calc R U P A 1
H37B H 0.4655 1.0398 0.8980 0.051 Uiso 0.861(4) 1 calc R U P A 1
C1 C 0.5994(3) 1.0978(3) 0.7337(3) 0.0810(15) Uani 1 1 d . . . . .
H1A H 0.5518 1.1295 0.7174 0.121 Uiso 1 1 calc R U . . .
H1B H 0.6435 1.1353 0.7471 0.121 Uiso 1 1 calc R U . . .
H1C H 0.5940 1.0644 0.7757 0.121 Uiso 1 1 calc R U . . .
C5 C 0.4916(2) 0.8774(2) 0.5550(2) 0.0476(9) Uani 1 1 d . . . . .
H5A H 0.4495 0.9155 0.5335 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5055 0.8446 0.5151 0.057 Uiso 1 1 calc R U . . .
C48 C 0.41129(16) 0.72904(17) 0.90234(16) 0.0300(6) Uani 1 1 d . . . . .
H48 H 0.4240 0.7769 0.9310 0.036 Uiso 1 1 calc R U . . .
C25 C 0.67464(15) 0.55795(18) 0.87652(15) 0.0300(6) Uani 1 1 d . . . . .
H25 H 0.6750 0.6155 0.8687 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6130(2) 1.0435(2) 0.6741(3) 0.0620(11) Uani 1 1 d . . . . .
H2A H 0.6622 1.0131 0.6903 0.074 Uiso 1 1 calc R U . . .
H2B H 0.6189 1.0776 0.6320 0.074 Uiso 1 1 calc R U . . .
C15 C 0.66393(17) 0.6638(2) 0.56314(16) 0.0348(7) Uani 1 1 d . . . . .
H15 H 0.6978 0.6755 0.5307 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3576(3) 1.0397(3) 0.8314(3) 0.0656(11) Uani 0.861(4) 1 d D . P A 1
H36A H 0.3152 0.9995 0.8165 0.079 Uiso 0.861(4) 1 calc R U P A 1
H36B H 0.3755 1.0583 0.7873 0.079 Uiso 0.861(4) 1 calc R U P A 1
C20 C 0.34189(17) 0.40574(19) 0.61839(16) 0.0331(6) Uani 1 1 d . . . . .
H20 H 0.3095 0.3616 0.5981 0.040 Uiso 1 1 calc R U . . .
C12 C 0.49074(15) 0.74764(17) 0.63233(15) 0.0283(6) Uani 1 1 d . . . . .
C26 C 0.73008(16) 0.52039(19) 0.92781(16) 0.0340(7) Uani 1 1 d . . . . .
H26 H 0.7696 0.5530 0.9559 0.041 Uiso 1 1 calc R U . . .
F4 F 0.04968(15) 0.6933(3) 0.9018(2) 0.0707(12) Uani 0.741(6) 1 d D U P B 1
F2 F 0.17597(11) 0.71079(12) 0.94170(11) 0.0486(5) Uani 1 1 d . . . . .
F3 F 0.1382(2) 0.59022(16) 0.8950(2) 0.0644(13) Uani 0.741(6) 1 d D U P B 1
F1 F 0.1318(3) 0.6993(2) 0.82343(17) 0.0822(13) Uani 0.741(6) 1 d D . P B 1
B1 B 0.1214(4) 0.6704(4) 0.8909(3) 0.0434(9) Uani 0.741(6) 1 d D . P B 1
F5 F 0.31477(11) 0.85085(15) 0.97925(13) 0.0429(6) Uani 0.892(4) 1 d . . P C 1
F8 F 0.43879(10) 0.86531(13) 1.04164(11) 0.0487(5) Uani 1 1 d . . . . .
F6 F 0.34326(14) 0.82076(17) 1.09873(15) 0.0509(7) Uani 0.892(4) 1 d . . P C 1
F7 F 0.34254(12) 0.95279(11) 1.05930(12) 0.0538(5) Uani 1 1 d . . . . .
B2 B 0.3608(2) 0.8731(2) 1.0460(2) 0.0340(8) Uani 1 1 d . . . . .
O1 O 0.35162(13) 0.67905(15) 0.48338(13) 0.0464(6) Uani 1 1 d . . . . .
C53 C 0.3045(2) 0.7489(3) 0.4629(2) 0.0579(10) Uani 1 1 d . . . . .
H53A H 0.2842 0.7483 0.4100 0.069 Uiso 1 1 calc R U . . .
H53B H 0.3355 0.7995 0.4751 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4116(2) 0.6713(3) 0.4425(2) 0.0554(10) Uani 1 1 d . . . . .
H54A H 0.4474 0.7187 0.4521 0.066 Uiso 1 1 calc R U . . .
H54B H 0.3888 0.6702 0.3900 0.066 Uiso 1 1 calc R U . . .
C52 C 0.2385(2) 0.7474(3) 0.5029(2) 0.0609(11) Uani 1 1 d . . . . .
H52A H 0.2087 0.6967 0.4913 0.091 Uiso 1 1 calc R U . . .
H52B H 0.2046 0.7947 0.4884 0.091 Uiso 1 1 calc R U . . .
H52C H 0.2590 0.7498 0.5552 0.091 Uiso 1 1 calc R U . . .
C55 C 0.4553(2) 0.5929(3) 0.4643(2) 0.0550(10) Uani 1 1 d . . . . .
H55A H 0.4962 0.5863 0.4360 0.083 Uiso 1 1 calc R U . . .
H55B H 0.4194 0.5464 0.4552 0.083 Uiso 1 1 calc R U . . .
H55C H 0.4787 0.5951 0.5160 0.083 Uiso 1 1 calc R U . . .
F4A F 0.0962(6) 0.6016(6) 0.9371(5) 0.072(3) Uani 0.259(6) 1 d D U P B 2
F3A F 0.1356(8) 0.6220(8) 0.8372(6) 0.110(6) Uani 0.259(6) 1 d D U P B 2
F1A F 0.0495(6) 0.7004(7) 0.8680(6) 0.0822(13) Uani 0.259(6) 1 d D . P B 2
B1A B 0.1213(8) 0.6649(9) 0.8952(8) 0.0434(9) Uani 0.259(6) 1 d D . P B 2
F5A F 0.3276(10) 0.8118(13) 1.0143(11) 0.0429(6) Uani 0.108(4) 1 d . . P C 2
F6A F 0.3632(13) 0.8571(15) 1.1236(13) 0.0509(7) Uani 0.108(4) 1 d . . P C 2
C37A C 0.4584(12) 0.9871(13) 0.8280(13) 0.0423(7) Uani 0.139(4) 1 d D . P A 2
H37C H 0.5023 1.0249 0.8448 0.051 Uiso 0.139(4) 1 calc R U P A 2
H37D H 0.4688 0.9560 0.7857 0.051 Uiso 0.139(4) 1 calc R U P A 2
C38A C 0.4476(10) 0.9293(13) 0.8883(14) 0.0423(7) Uani 0.139(4) 1 d D . P A 2
H38C H 0.4041 0.8908 0.8725 0.051 Uiso 0.139(4) 1 calc R U P A 2
H38D H 0.4392 0.9595 0.9318 0.051 Uiso 0.139(4) 1 calc R U P A 2
C35A C 0.364(2) 1.0825(19) 0.8710(19) 0.0656(11) Uani 0.139(4) 1 d D . P A 2
H35D H 0.3385 1.1339 0.8529 0.098 Uiso 0.139(4) 1 calc R U P A 2
H35E H 0.4120 1.0947 0.9057 0.098 Uiso 0.139(4) 1 calc R U P A 2
H35F H 0.3291 1.0505 0.8951 0.098 Uiso 0.139(4) 1 calc R U P A 2
C36A C 0.3829(15) 1.0339(18) 0.8085(19) 0.0656(11) Uani 0.139(4) 1 d D . P A 2
H36C H 0.3861 1.0718 0.7680 0.079 Uiso 0.139(4) 1 calc R U P A 2
H36D H 0.3402 0.9948 0.7913 0.079 Uiso 0.139(4) 1 calc R U 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 N4 1.967(2) . ?
Fe1 N5 1.955(2) . ?
Fe1 N1 1.990(2) . ?
Fe1 N6 1.993(2) . ?
Fe1 N2 1.978(2) . ?
Fe1 N3 1.978(2) . ?
N4 C17 1.346(4) . ?
N4 C13 1.360(4) . ?
N5 C24 1.385(3) . ?
N5 C23 1.331(3) . ?
N1 C46 1.334(3) . ?
N1 C40 1.389(3) . ?
N9 C30 1.480(3) . ?
N9 C23 1.363(3) . ?
N9 C29 1.399(4) . ?
N6 C22 1.363(4) . ?
N6 C18 1.341(3) . ?
N7 C46 1.361(3) . ?
N7 C39 1.469(4) . ?
N7 C45 1.391(4) . ?
N8 C6 1.390(4) . ?
N8 C5 1.485(4) . ?
N8 C12 1.361(4) . ?
N2 C47 1.372(3) . ?
N2 C51 1.346(4) . ?
N3 C11 1.391(3) . ?
N3 C12 1.330(4) . ?
C24 C29 1.413(4) . ?
C24 C25 1.400(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.411(4) . ?
C41 C42 1.369(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(5) . ?
C32 C31 1.533(4) . ?
C46 C47 1.461(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C9 C8 1.391(5) . ?
C11 C10 1.400(4) . ?
C11 C6 1.399(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(4) . ?
C7 C8 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.406(5) . ?
C43 C44 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C27 C26 1.410(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.524(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(4) . ?
C10 H10 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C38 1.565(5) . ?
C39 C38A 1.516(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(5) . ?
C23 C22 1.464(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C21 C20 1.404(4) . ?
C45 C40 1.397(4) . ?
C45 C44 1.398(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(4) . ?
C49 C48 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C16 C15 1.374(4) . ?
C47 C48 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(4) . ?
C14 C15 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C19 C20 1.390(4) . ?
C17 H17 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C13 C12 1.460(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(4) . ?
C42 H42 0.9500 . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.500(6) . ?
C4 C5 1.511(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.519(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.533(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.509(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.483(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C48 H48 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.374(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 H15 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
F4 B1 1.367(6) . ?
F2 B1 1.381(7) . ?
F2 B1A 1.386(18) . ?
F3 B1 1.340(6) . ?
F1 B1 1.399(6) . ?
F5 B2 1.403(4) . ?
F8 B2 1.393(4) . ?
F6 B2 1.388(4) . ?
F7 B2 1.373(4) . ?
B2 F5A 1.250(18) . ?
B2 F6A 1.47(2) . ?
O1 C53 1.417(4) . ?
O1 C54 1.425(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.499(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.507(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
F4A B1A 1.420(14) . ?
F3A B1A 1.360(14) . ?
F1A B1A 1.391(14) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.514(15) . ?
C37A C36A 1.512(15) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C36A 1.51(2) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

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
N4 Fe1 N1 91.33(9) . . ?
N4 Fe1 N6 93.11(9) . . ?
N4 Fe1 N2 169.53(10) . . ?
N4 Fe1 N3 80.31(9) . . ?
N5 Fe1 N4 95.59(9) . . ?
N5 Fe1 N1 98.82(10) . . ?
N5 Fe1 N6 80.41(9) . . ?
N5 Fe1 N2 92.21(9) . . ?
N5 Fe1 N3 174.07(10) . . ?
N1 Fe1 N6 175.54(9) . . ?
N2 Fe1 N1 80.55(9) . . ?
N2 Fe1 N6 95.07(9) . . ?
N3 Fe1 N1 85.62(9) . . ?
N3 Fe1 N6 95.46(9) . . ?
N3 Fe1 N2 92.40(9) . . ?
C17 N4 Fe1 125.86(19) . . ?
C17 N4 C13 117.6(2) . . ?
C13 N4 Fe1 116.25(18) . . ?
C24 N5 Fe1 138.2(2) . . ?
C23 N5 Fe1 115.41(18) . . ?
C23 N5 C24 106.3(2) . . ?
C46 N1 Fe1 112.39(17) . . ?
C46 N1 C40 105.7(2) . . ?
C40 N1 Fe1 137.84(19) . . ?
C23 N9 C30 129.8(2) . . ?
C23 N9 C29 106.7(2) . . ?
C29 N9 C30 123.5(2) . . ?
C22 N6 Fe1 116.42(18) . . ?
C18 N6 Fe1 126.02(19) . . ?
C18 N6 C22 117.5(2) . . ?
C46 N7 C39 129.4(2) . . ?
C46 N7 C45 105.8(2) . . ?
C45 N7 C39 123.6(2) . . ?
C6 N8 C5 124.4(3) . . ?
C12 N8 C6 106.5(2) . . ?
C12 N8 C5 129.0(3) . . ?
C47 N2 Fe1 115.22(18) . . ?
C51 N2 Fe1 126.83(19) . . ?
C51 N2 C47 117.6(2) . . ?
C11 N3 Fe1 138.2(2) . . ?
C12 N3 Fe1 113.29(18) . . ?
C12 N3 C11 106.4(2) . . ?
N5 C24 C29 108.9(2) . . ?
N5 C24 C25 131.0(3) . . ?
C25 C24 C29 120.1(3) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C42 C41 C40 117.5(3) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C33 C32 C31 115.0(3) . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
N1 C46 N7 112.8(2) . . ?
N1 C46 C47 116.9(2) . . ?
N7 C46 C47 130.3(2) . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
N3 C11 C10 131.5(3) . . ?
N3 C11 C6 108.2(3) . . ?
C6 C11 C10 120.3(3) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
C8 C7 C6 116.1(3) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C44 C43 C42 122.2(3) . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N9 C30 H30A 108.6 . . ?
N9 C30 H30B 108.6 . . ?
N9 C30 C31 114.8(2) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C9 C10 C11 117.3(3) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
N7 C39 H39A 110.1 . . ?
N7 C39 H39B 110.1 . . ?
N7 C39 H39C 104.0 . . ?
N7 C39 H39D 104.0 . . ?
N7 C39 C38 108.2(3) . . ?
N7 C39 C38A 133.1(11) . . ?
H39A C39 H39B 108.4 . . ?
H39C C39 H39D 105.4 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C38A C39 H39C 104.0 . . ?
C38A C39 H39D 104.0 . . ?
C27 C28 H28 121.8 . . ?
C27 C28 C29 116.4(3) . . ?
C29 C28 H28 121.8 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.3(3) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N5 C23 N9 112.5(2) . . ?
N5 C23 C22 116.9(2) . . ?
N9 C23 C22 130.6(2) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
N7 C45 C40 107.0(2) . . ?
N7 C45 C44 131.0(3) . . ?
C40 C45 C44 122.0(3) . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 118.9(3) . . ?
C48 C49 H49 120.5 . . ?
N9 C29 C24 105.7(2) . . ?
C28 C29 N9 131.6(3) . . ?
C28 C29 C24 122.7(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
N2 C47 C46 111.2(2) . . ?
N2 C47 C48 122.0(2) . . ?
C48 C47 C46 126.8(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
N4 C17 C16 123.0(3) . . ?
N4 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N6 C22 C23 110.6(2) . . ?
N6 C22 C21 122.5(3) . . ?
C21 C22 C23 126.9(3) . . ?
N1 C40 C41 131.1(3) . . ?
N1 C40 C45 108.6(2) . . ?
C45 C40 C41 120.3(3) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 C32 115.2(3) . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
N4 C13 C14 121.8(3) . . ?
N4 C13 C12 110.8(2) . . ?
C14 C13 C12 127.4(3) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(3) . . ?
C51 C50 H50 120.4 . . ?
N8 C6 C11 106.7(2) . . ?
N8 C6 C7 131.0(3) . . ?
C7 C6 C11 122.3(3) . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
N2 C51 C50 122.9(3) . . ?
N2 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C43 C44 C45 116.5(3) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
N6 C18 C19 123.4(3) . . ?
N6 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C9 C8 H8 118.8 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.8 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.1(3) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C38 C39 111.1(3) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C4 C3 C2 112.5(3) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C36 C37 C38 112.5(4) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
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 . . ?
N8 C5 C4 113.7(3) . . ?
N8 C5 H5A 108.8 . . ?
N8 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C24 C25 H25 121.6 . . ?
C26 C25 C24 116.8(3) . . ?
C26 C25 H25 121.6 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 C3 112.9(4) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 C35 111.2(5) . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C21 C20 H20 121.0 . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 H20 121.0 . . ?
N8 C12 C13 131.0(3) . . ?
N3 C12 N8 112.2(2) . . ?
N3 C12 C13 116.8(2) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 C27 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
F4 B1 F2 107.5(4) . . ?
F4 B1 F1 109.4(5) . . ?
F2 B1 F1 105.8(5) . . ?
F3 B1 F4 117.1(5) . . ?
F3 B1 F2 108.2(4) . . ?
F3 B1 F1 108.3(5) . . ?
F8 B2 F5 108.9(3) . . ?
F8 B2 F6A 101.7(9) . . ?
F6 B2 F5 108.1(3) . . ?
F6 B2 F8 110.1(3) . . ?
F7 B2 F5 107.1(3) . . ?
F7 B2 F8 111.4(3) . . ?
F7 B2 F6 111.2(3) . . ?
F7 B2 F6A 87.2(10) . . ?
F5A B2 F8 105.7(8) . . ?
F5A B2 F7 137.8(9) . . ?
F5A B2 F6A 104.6(13) . . ?
C53 O1 C54 112.2(3) . . ?
O1 C53 H53A 110.0 . . ?
O1 C53 H53B 110.0 . . ?
O1 C53 C52 108.5(3) . . ?
H53A C53 H53B 108.4 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
O1 C54 H54A 110.0 . . ?
O1 C54 H54B 110.0 . . ?
O1 C54 C55 108.6(3) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
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 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F2 B1A F4A 107.1(10) . . ?
F2 B1A F1A 118.3(11) . . ?
F3A B1A F2 124.8(11) . . ?
F3A B1A F4A 101.4(12) . . ?
F3A B1A F1A 102.5(12) . . ?
F1A B1A F4A 98.7(10) . . ?
H37C C37A H37D 108.8 . . ?
C38A C37A H37C 110.7 . . ?
C38A C37A H37D 110.7 . . ?
C36A C37A H37C 110.7 . . ?
C36A C37A H37D 110.7 . . ?
C36A C37A C38A 105(2) . . ?
C39 C38A H38C 111.8 . . ?
C39 C38A H38D 111.8 . . ?
C37A C38A C39 100.1(14) . . ?
C37A C38A H38C 111.8 . . ?
C37A C38A H38D 111.8 . . ?
H38C C38A H38D 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
C37A C36A H36C 109.0 . . ?
C37A C36A H36D 109.0 . . ?
C35A C36A C37A 113(3) . . ?
C35A C36A H36C 109.0 . . ?
C35A C36A H36D 109.0 . . ?
H36C C36A H36D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C17 C16 -171.1(2) . . . . ?
Fe1 N4 C13 C14 172.7(2) . . . . ?
Fe1 N4 C13 C12 -8.4(3) . . . . ?
Fe1 N5 C24 C29 175.4(2) . . . . ?
Fe1 N5 C24 C25 -5.5(5) . . . . ?
Fe1 N5 C23 N9 -176.78(17) . . . . ?
Fe1 N5 C23 C22 3.0(3) . . . . ?
Fe1 N1 C46 N7 -161.11(18) . . . . ?
Fe1 N1 C46 C47 18.3(3) . . . . ?
Fe1 N1 C40 C41 -28.4(5) . . . . ?
Fe1 N1 C40 C45 153.0(2) . . . . ?
Fe1 N6 C22 C23 -3.8(3) . . . . ?
Fe1 N6 C22 C21 176.8(2) . . . . ?
Fe1 N6 C18 C19 -176.3(2) . . . . ?
Fe1 N2 C47 C46 -9.0(3) . . . . ?
Fe1 N2 C47 C48 171.5(2) . . . . ?
Fe1 N2 C51 C50 -170.0(2) . . . . ?
Fe1 N3 C11 C10 -21.8(5) . . . . ?
Fe1 N3 C11 C6 160.4(2) . . . . ?
Fe1 N3 C12 N8 -166.22(18) . . . . ?
Fe1 N3 C12 C13 14.7(3) . . . . ?
N4 C13 C12 N8 176.8(3) . . . . ?
N4 C13 C12 N3 -4.3(3) . . . . ?
N5 C24 C29 N9 0.6(3) . . . . ?
N5 C24 C29 C28 -178.4(2) . . . . ?
N5 C24 C25 C26 179.3(3) . . . . ?
N5 C23 C22 N6 0.5(3) . . . . ?
N5 C23 C22 C21 179.9(3) . . . . ?
N1 C46 C47 N2 -6.4(3) . . . . ?
N1 C46 C47 C48 173.1(3) . . . . ?
N9 C30 C31 C32 -50.3(4) . . . . ?
N9 C23 C22 N6 -179.7(3) . . . . ?
N9 C23 C22 C21 -0.3(5) . . . . ?
N7 C46 C47 N2 172.9(3) . . . . ?
N7 C46 C47 C48 -7.6(5) . . . . ?
N7 C39 C38 C37 -176.7(3) . . . . ?
N7 C39 C38A C37A -78.0(18) . . . . ?
N7 C45 C40 N1 1.6(3) . . . . ?
N7 C45 C40 C41 -177.2(3) . . . . ?
N7 C45 C44 C43 179.7(3) . . . . ?
N2 C47 C48 C49 -0.2(4) . . . . ?
N3 C11 C10 C9 -179.4(3) . . . . ?
N3 C11 C6 N8 1.0(3) . . . . ?
N3 C11 C6 C7 -179.2(3) . . . . ?
C24 N5 C23 N9 0.2(3) . . . . ?
C24 N5 C23 C22 -179.9(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C46 N1 C40 C41 177.3(3) . . . . ?
C46 N1 C40 C45 -1.3(3) . . . . ?
C46 N7 C39 C38 -69.8(4) . . . . ?
C46 N7 C39 C38A -48.3(12) . . . . ?
C46 N7 C45 C40 -1.2(3) . . . . ?
C46 N7 C45 C44 178.5(3) . . . . ?
C46 C47 C48 C49 -179.5(3) . . . . ?
C11 N3 C12 N8 0.3(3) . . . . ?
C11 N3 C12 C13 -178.9(2) . . . . ?
C27 C28 C29 N9 -179.9(3) . . . . ?
C27 C28 C29 C24 -1.2(4) . . . . ?
C30 N9 C23 N5 177.8(3) . . . . ?
C30 N9 C23 C22 -2.0(5) . . . . ?
C30 N9 C29 C24 -178.3(2) . . . . ?
C30 N9 C29 C28 0.7(5) . . . . ?
C10 C9 C8 C7 1.0(6) . . . . ?
C10 C11 C6 N8 -177.1(3) . . . . ?
C10 C11 C6 C7 2.7(5) . . . . ?
C39 N7 C46 N1 168.3(3) . . . . ?
C39 N7 C46 C47 -11.0(5) . . . . ?
C39 N7 C45 C40 -170.0(3) . . . . ?
C39 N7 C45 C44 9.7(5) . . . . ?
C39 C38 C37 C36 -179.6(3) . . . . ?
C28 C27 C26 C25 1.3(5) . . . . ?
C33 C32 C31 C30 87.9(3) . . . . ?
C23 N5 C24 C29 -0.5(3) . . . . ?
C23 N5 C24 C25 178.5(3) . . . . ?
C23 N9 C30 C31 -76.5(4) . . . . ?
C23 N9 C29 C24 -0.5(3) . . . . ?
C23 N9 C29 C28 178.5(3) . . . . ?
C45 N7 C46 N1 0.5(3) . . . . ?
C45 N7 C46 C47 -178.9(3) . . . . ?
C45 N7 C39 C38 96.1(3) . . . . ?
C45 N7 C39 C38A 117.7(11) . . . . ?
C49 C50 C51 N2 -1.3(5) . . . . ?
C29 N9 C30 C31 100.8(3) . . . . ?
C29 N9 C23 N5 0.1(3) . . . . ?
C29 N9 C23 C22 -179.6(3) . . . . ?
C29 C24 C25 C26 -1.7(4) . . . . ?
C47 N2 C51 C50 2.9(4) . . . . ?
C14 C13 C12 N8 -4.4(5) . . . . ?
C14 C13 C12 N3 174.5(3) . . . . ?
C17 N4 C13 C14 -1.7(4) . . . . ?
C17 N4 C13 C12 177.1(2) . . . . ?
C17 C16 C15 C14 -0.5(4) . . . . ?
C22 N6 C18 C19 1.8(4) . . . . ?
C22 C21 C20 C19 2.1(4) . . . . ?
C40 N1 C46 N7 0.5(3) . . . . ?
C40 N1 C46 C47 179.9(2) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C40 C45 C44 C43 -0.7(5) . . . . ?
C31 C32 C33 C34 171.0(3) . . . . ?
C13 N4 C17 C16 2.7(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C50 C49 C48 C47 1.8(5) . . . . ?
C6 N8 C5 C4 101.0(4) . . . . ?
C6 N8 C12 N3 0.3(3) . . . . ?
C6 N8 C12 C13 179.3(3) . . . . ?
C6 C11 C10 C9 -1.8(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C42 C41 C40 N1 178.6(3) . . . . ?
C42 C41 C40 C45 -2.9(4) . . . . ?
C42 C43 C44 C45 -1.7(6) . . . . ?
C51 N2 C47 C46 177.3(2) . . . . ?
C51 N2 C47 C48 -2.2(4) . . . . ?
C44 C43 C42 C41 1.8(6) . . . . ?
C44 C45 C40 N1 -178.2(3) . . . . ?
C44 C45 C40 C41 3.0(5) . . . . ?
C18 N6 C22 C23 177.9(2) . . . . ?
C18 N6 C22 C21 -1.5(4) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C8 C7 C6 N8 178.1(3) . . . . ?
C8 C7 C6 C11 -1.6(5) . . . . ?
C4 C3 C2 C1 -179.7(4) . . . . ?
C38 C37 C36 C35 -178.8(4) . . . . ?
C3 C4 C5 N8 -60.7(4) . . . . ?
C5 N8 C6 C11 -179.6(3) . . . . ?
C5 N8 C6 C7 0.6(5) . . . . ?
C5 N8 C12 N3 179.1(3) . . . . ?
C5 N8 C12 C13 -1.9(5) . . . . ?
C5 C4 C3 C2 -168.1(3) . . . . ?
C48 C49 C50 C51 -1.1(5) . . . . ?
C25 C24 C29 N9 -178.5(2) . . . . ?
C25 C24 C29 C28 2.4(4) . . . . ?
C15 C16 C17 N4 -1.6(5) . . . . ?
C15 C14 C13 N4 -0.2(4) . . . . ?
C15 C14 C13 C12 -178.9(3) . . . . ?
C20 C21 C22 N6 -0.4(4) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C20 C19 C18 N6 -0.1(4) . . . . ?
C12 N8 C6 C11 -0.8(3) . . . . ?
C12 N8 C6 C7 179.4(3) . . . . ?
C12 N8 C5 C4 -77.5(4) . . . . ?
C12 N3 C11 C10 177.0(3) . . . . ?
C12 N3 C11 C6 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C53 O1 C54 C55 -176.4(3) . . . . ?
C54 O1 C53 C52 174.2(3) . . . . ?
C38A C37A C36A C35A 60(3) . . . . ?
C36A C37A C38A C39 179.1(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
