# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_in_2022_61_auto
_database_code_depnum_ccdc_archive 'CCDC 2531890'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H39 Fe N15, C6 H14 O, 2(B F4)'
_chemical_formula_sum            'C60 H53 B2 F8 Fe N15 O'
_chemical_formula_weight         1229.64
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5947(5)
_cell_length_b                   14.3220(7)
_cell_length_c                   17.2535(8)
_cell_angle_alpha                73.089(4)
_cell_angle_beta                 76.859(4)
_cell_angle_gamma                74.175(4)
_cell_volume                     2827.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27870
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7498
_reflns_number_total             10210
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10210
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.045
_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)+(0.1374P)²+0.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-B1 \\sim F3A-B1A
 with sigma of 0.02
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F2-B1 \\sim F2-B1A
 with sigma of 0.02
 F1-B1 \\sim F1A-B1A
 with sigma of 0.02
 F2-F1 \\sim F2-F1A
 with sigma of 0.04
 F4-B1 \\sim F4A-B1A
 with sigma of 0.02
 F2-F4 \\sim F2-F4A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F5-B2 \\sim F5A-B2
 with sigma of 0.02
 F6-B2 \\sim F6A-B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B1A) = Uanis(B1)
Uanis(F1A) = Uanis(F1) = Uanis(F4A) = Uanis(F3A) = Uanis(F3)
Uanis(F6A) = Uanis(F5A) = Uanis(F5) = Uanis(F6)
4. Rigid body (RIGU) restrains
 F1A, F1, F4A, F3A, F3, B1, B1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(F3A)=Sof(B1A)=Sof(F1A)=Sof(F4A)=1-FVAR(1)
 Sof(F3)=Sof(F1)=Sof(F4)=Sof(B1)=FVAR(1)
 Sof(F6A)=Sof(F5A)=1-FVAR(2)
 Sof(F5)=Sof(F6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C56(H56), C58(H58)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), C52(H52), C21(H21), C9(H9A), C29(H29), C30(H30),
 C27(H27), C20(H20), C17(H17), C14(H14), C33(H33), C18(H18), C40(H40), C12(H12),
  C15(H15), C5(H5), C47(H47), C42(H42), C22(H22), C16(H16), C54(H54), C2(H2),
 C34(H34), C48(H48), C4(H4), C51(H51), C41(H41), C19(H19), C35(H35), C53(H53),
 C39(H39), C50(H50), C11(H11), C36(H36), C3(H3A), C45(H45), C32(H32)
6.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C), C55(H55A,H55B,
 H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57938(5) 0.32027(5) 0.81243(4) 0.03652(19) Uani 1 1 d . . . . .
N3 N 0.3866(3) 0.1225(2) 0.92998(19) 0.0401(7) Uani 1 1 d . . . . .
H3 H 0.319505 0.116713 0.956948 0.048 Uiso 1 1 calc R U . . .
N1 N 0.4342(2) 0.3737(2) 0.87675(19) 0.0378(7) Uani 1 1 d . . . . .
N14 N 0.3138(3) 0.4350(3) 0.5256(2) 0.0483(8) Uani 1 1 d . . . . .
N7 N 0.5032(2) 0.3416(2) 0.71726(19) 0.0391(7) Uani 1 1 d . . . . .
N10 N 0.1335(3) 0.4453(3) 1.0355(2) 0.0438(8) Uani 1 1 d . . . . .
N6 N 0.8204(3) 0.2016(3) 0.9537(2) 0.0441(8) Uani 1 1 d . . . . .
H6 H 0.889255 0.165820 0.954991 0.053 Uiso 1 1 calc R U . . .
N8 N 0.5989(2) 0.4582(2) 0.75438(19) 0.0395(7) Uani 1 1 d . . . . .
N13 N 1.1310(3) 0.1243(3) 0.7049(2) 0.0496(8) Uani 1 1 d . . . . .
N9 N 0.5488(3) 0.5931(3) 0.65580(19) 0.0429(8) Uani 1 1 d . . . . .
H9 H 0.516839 0.632144 0.613772 0.051 Uiso 1 1 calc R U . . .
N5 N 0.6650(3) 0.2924(2) 0.90392(19) 0.0390(7) Uani 1 1 d . . . . .
N11 N 0.1038(3) 0.5337(3) 1.0430(2) 0.0488(8) Uani 1 1 d . . . . .
N4 N 0.7285(3) 0.2607(2) 0.75762(19) 0.0398(7) Uani 1 1 d . . . . .
N12 N 1.0623(3) 0.1552(3) 0.6552(2) 0.0507(9) Uani 1 1 d . . . . .
N15 N 0.2387(3) 0.3872(3) 0.5367(2) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.5299(2) 0.1926(2) 0.86534(19) 0.0373(7) Uani 1 1 d . . . . .
C37 C 0.6473(3) 0.2864(3) 0.9878(2) 0.0405(9) Uani 1 1 d . . . . .
C13 C 0.0057(3) 0.5520(4) 1.1022(3) 0.0501(10) Uani 1 1 d . . . . .
C38 C 0.7456(3) 0.2291(3) 1.0190(2) 0.0442(9) Uani 1 1 d . . . . .
C24 C 0.6448(3) 0.5338(3) 0.7601(2) 0.0413(9) Uani 1 1 d . . . . .
C52 C 1.4705(4) 0.0461(4) 0.6102(3) 0.0658(13) Uani 1 1 d . . . . .
H52 H 1.548293 0.030260 0.589945 0.079 Uiso 1 1 calc R U . . .
C21 C 0.7187(4) 0.7066(3) 0.7363(3) 0.0514(10) Uani 1 1 d . . . . .
H21 H 0.746009 0.764730 0.728982 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2731(3) 0.3291(3) 0.9708(2) 0.0400(8) Uani 1 1 d . . . . .
H9A H 0.231555 0.279674 0.999738 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4001(3) 0.3010(3) 0.6353(2) 0.0452(9) Uani 1 1 d . . . . .
H29 H 0.371947 0.252005 0.624046 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4618(3) 0.2748(3) 0.6980(2) 0.0422(9) Uani 1 1 d . . . . .
H30 H 0.475758 0.207230 0.728863 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7688(3) 0.2396(3) 0.8875(2) 0.0404(8) Uani 1 1 d . . . . .
C46 C 0.9505(3) 0.1856(3) 0.6943(3) 0.0455(9) Uani 1 1 d . . . . .
C27 C 0.4275(3) 0.4673(3) 0.6040(2) 0.0442(9) Uani 1 1 d . . . . .
H27 H 0.419185 0.533928 0.570982 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7485(4) 0.6224(3) 0.8000(3) 0.0494(10) Uani 1 1 d . . . . .
H20 H 0.794948 0.625516 0.835123 0.059 Uiso 1 1 calc R U . . .
C17 C -0.1210(4) 0.6731(5) 1.1695(3) 0.0693(15) Uani 1 1 d . . . . .
H17 H -0.145588 0.739589 1.176271 0.083 Uiso 1 1 calc R U . . .
C14 C -0.0508(3) 0.4781(4) 1.1497(3) 0.0547(11) Uani 1 1 d . . . . .
H14 H -0.026017 0.411615 1.143071 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0173(4) 0.3963(4) 0.4270(3) 0.0650(13) Uani 1 1 d . . . . .
H33 H -0.037203 0.359062 0.432870 0.078 Uiso 1 1 calc R U . . .
C18 C -0.0291(4) 0.6489(4) 1.1123(3) 0.0577(12) Uani 1 1 d . . . . .
H18 H 0.010441 0.698515 1.079711 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6607(4) 0.2410(3) 1.1531(3) 0.0524(10) Uani 1 1 d . . . . .
H40 H 0.662507 0.226245 1.210256 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8109(3) 0.2277(3) 0.8047(2) 0.0404(8) Uani 1 1 d . . . . .
C12 C 0.3940(3) 0.4691(3) 0.8846(2) 0.0401(8) Uani 1 1 d . . . . .
H12 H 0.435598 0.518026 0.854135 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1433(4) 0.5027(5) 1.2065(3) 0.0652(14) Uani 1 1 d . . . . .
H15 H -0.183841 0.453594 1.238466 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4747(3) -0.0527(3) 0.9115(2) 0.0449(9) Uani 1 1 d . . . . .
H5 H 0.412623 -0.082143 0.938191 0.054 Uiso 1 1 calc R U . . .
C47 C 0.8668(3) 0.2176(3) 0.6451(3) 0.0477(10) Uani 1 1 d . . . . .
H47 H 0.884707 0.214659 0.589207 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3793(3) 0.3985(3) 0.5890(2) 0.0425(9) Uani 1 1 d . . . . .
C25 C 0.5433(3) 0.4984(3) 0.6917(2) 0.0398(8) Uani 1 1 d . . . . .
C26 C 0.4874(3) 0.4357(3) 0.6681(2) 0.0423(9) Uani 1 1 d . . . . .
C49 C 1.2445(3) 0.0964(4) 0.6684(3) 0.0505(10) Uani 1 1 d . . . . .
C42 C 0.5557(3) 0.3232(3) 1.0403(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 0.489426 0.364044 1.020565 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4698(3) 0.0476(3) 0.9040(2) 0.0405(9) Uani 1 1 d . . . . .
C8 C 0.3723(3) 0.3053(3) 0.9196(2) 0.0376(8) Uani 1 1 d . . . . .
C22 C 0.6506(4) 0.7066(3) 0.6842(3) 0.0512(10) Uani 1 1 d . . . . .
H22 H 0.629298 0.763571 0.641471 0.061 Uiso 1 1 calc R U . . .
C16 C -0.1770(4) 0.6001(5) 1.2170(3) 0.0709(16) Uani 1 1 d . . . . .
H16 H -0.239474 0.616300 1.257344 0.085 Uiso 1 1 calc R U . . .
C54 C 1.3202(4) 0.0549(4) 0.7236(3) 0.0528(10) Uani 1 1 d . . . . .
H54 H 1.294390 0.045154 0.780917 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6610(3) 0.0350(3) 0.8306(2) 0.0440(9) Uani 1 1 d . . . . .
H2 H 0.723446 0.063493 0.803444 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0252(4) 0.4776(4) 0.3624(3) 0.0631(13) Uani 1 1 d . . . . .
H34 H -0.023418 0.496531 0.323042 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7583(3) 0.2535(3) 0.6784(2) 0.0433(9) Uani 1 1 d . . . . .
H48 H 0.701947 0.274107 0.644695 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5729(3) -0.1072(3) 0.8788(3) 0.0466(9) Uani 1 1 d . . . . .
H4 H 0.579019 -0.176013 0.883080 0.056 Uiso 1 1 calc R U . . .
C51 C 1.3946(4) 0.0869(4) 0.5558(3) 0.0650(13) Uani 1 1 d . . . . .
H51 H 1.420738 0.097837 0.498411 0.078 Uiso 1 1 calc R U . . .
C41 C 0.5637(4) 0.2987(3) 1.1233(3) 0.0475(10) Uani 1 1 d . . . . .
H41 H 0.500859 0.322128 1.160648 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7128(3) 0.5354(3) 0.8135(2) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.733321 0.479024 0.856901 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1036(4) 0.5325(4) 0.3541(3) 0.0579(12) Uani 1 1 d . . . . .
H35 H 0.108278 0.589116 0.309147 0.069 Uiso 1 1 calc R U . . .
C1 C 0.5620(3) 0.0922(3) 0.8633(2) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.4269(3) 0.2063(3) 0.9064(2) 0.0371(8) Uani 1 1 d . . . . .
C53 C 1.4333(4) 0.0281(4) 0.6943(3) 0.0595(12) Uani 1 1 d . . . . .
H53 H 1.485190 -0.002400 0.731567 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7544(4) 0.2047(4) 1.1021(3) 0.0524(10) Uani 1 1 d . . . . .
H39 H 0.820997 0.165510 1.122283 0.063 Uiso 1 1 calc R U . . .
C50 C 1.2821(4) 0.1118(4) 0.5839(3) 0.0572(11) Uani 1 1 d . . . . .
H50 H 1.230379 0.139146 0.546346 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2963(3) 0.4982(3) 0.9344(2) 0.0432(9) Uani 1 1 d . . . . .
H11 H 0.270991 0.565787 0.938251 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1750(4) 0.5057(4) 0.4105(3) 0.0528(10) Uani 1 1 d . . . . .
H36 H 0.227959 0.544301 0.405215 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6651(3) -0.0645(3) 0.8390(3) 0.0463(9) Uani 1 1 d . . . . .
H3A H 0.731875 -0.105255 0.817405 0.056 Uiso 1 1 calc R U . . .
C45 C 0.9212(3) 0.1893(3) 0.7765(2) 0.0438(9) Uani 1 1 d . . . . .
H45 H 0.975564 0.165972 0.812003 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0889(4) 0.3684(4) 0.4840(3) 0.0564(11) Uani 1 1 d . . . . .
H32 H 0.082996 0.312337 0.529372 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2347(3) 0.4271(3) 0.9792(2) 0.0402(9) Uani 1 1 d . . . . .
C23 C 0.6146(3) 0.6185(3) 0.6974(2) 0.0428(9) Uani 1 1 d . . . . .
C31 C 0.1690(3) 0.4218(3) 0.4750(2) 0.0467(10) Uani 1 1 d . . . . .
O1 O 0.8978(3) -0.1134(3) 0.6999(2) 0.0781(10) Uani 1 1 d . . . . .
C56 C 1.0048(5) -0.1650(5) 0.7230(4) 0.0832(17) Uani 1 1 d . . . . .
H56 H 1.039045 -0.219758 0.693847 0.100 Uiso 1 1 calc R U . . .
C59 C 0.9477(6) -0.1276(7) 0.5585(5) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.917049 -0.187802 0.577359 0.162 Uiso 1 1 calc R U . . .
H59B H 1.028566 -0.146550 0.558594 0.162 Uiso 1 1 calc R U . . .
H59C H 0.932966 -0.092795 0.502753 0.162 Uiso 1 1 calc R U . . .
C60 C 0.7730(6) -0.0151(5) 0.6088(4) 0.0917(19) Uani 1 1 d . . . . .
H60A H 0.766200 0.027448 0.553463 0.138 Uiso 1 1 calc R U . . .
H60B H 0.740454 0.025229 0.649107 0.138 Uiso 1 1 calc R U . . .
H60C H 0.733166 -0.068777 0.619808 0.138 Uiso 1 1 calc R U . . .
C58 C 0.8935(5) -0.0596(5) 0.6149(3) 0.0767(15) Uani 1 1 d . . . . .
H58 H 0.934015 -0.004307 0.601084 0.092 Uiso 1 1 calc R U . . .
C57 C 1.0845(6) -0.0975(6) 0.7075(4) 0.107(2) Uani 1 1 d . . . . .
H57A H 1.055111 -0.049871 0.742204 0.161 Uiso 1 1 calc R U . . .
H57B H 1.092662 -0.060896 0.649652 0.161 Uiso 1 1 calc R U . . .
H57C H 1.157530 -0.137937 0.720610 0.161 Uiso 1 1 calc R U . . .
C55 C 0.9803(6) -0.2098(6) 0.8156(5) 0.107(2) Uani 1 1 d . . . . .
H55A H 1.047907 -0.256120 0.834204 0.161 Uiso 1 1 calc R U . . .
H55B H 0.920362 -0.245890 0.827533 0.161 Uiso 1 1 calc R U . . .
H55C H 0.956971 -0.155919 0.844409 0.161 Uiso 1 1 calc R U . . .
F8 F 1.1680(2) 0.1396(2) 1.01540(17) 0.0665(7) Uani 1 1 d . . . . .
F7 F 1.0853(4) 0.0085(3) 1.0788(2) 0.1079(13) Uani 1 1 d . . . . .
F5 F 1.2111(4) 0.0056(4) 0.9644(4) 0.0796(10) Uani 0.795(8) 1 d D . P A 1
F6 F 1.0445(3) 0.1113(3) 0.9519(4) 0.0796(10) Uani 0.795(8) 1 d D . P A 1
B2 B 1.1236(4) 0.0666(4) 1.0048(4) 0.0602(14) Uani 1 1 d D . . . .
F3 F 0.2950(8) 0.6886(9) 0.6406(4) 0.1144(13) Uani 0.709(7) 1 d D . P B 1
F2 F 0.4324(3) 0.7152(3) 0.53463(18) 0.0862(9) Uani 1 1 d D . . . .
F1 F 0.2569(5) 0.7368(6) 0.5101(4) 0.1144(13) Uani 0.709(7) 1 d D . P B 1
F4 F 0.3058(8) 0.8441(4) 0.5650(4) 0.137(3) Uani 0.709(7) 1 d D . P B 1
B1 B 0.3197(9) 0.7477(8) 0.5631(7) 0.092(3) Uani 0.709(7) 1 d D . P B 1
F3A F 0.281(2) 0.684(2) 0.6286(11) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
B1A B 0.3173(14) 0.7332(17) 0.5500(14) 0.092(3) Uani 0.291(7) 1 d D . P B 2
F1A F 0.3108(13) 0.6840(14) 0.4921(9) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
F4A F 0.2558(12) 0.8269(14) 0.5394(10) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
F6A F 1.0111(11) 0.1079(12) 1.0036(15) 0.0796(10) Uani 0.205(8) 1 d D . P A 2
F5A F 1.1822(14) 0.0183(16) 0.9445(12) 0.0796(10) Uani 0.205(8) 1 d D . 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 1.992(3) . ?
Fe1 N7 1.993(3) . ?
Fe1 N8 1.992(3) . ?
Fe1 N5 1.997(3) . ?
Fe1 N4 1.984(3) . ?
Fe1 N2 1.989(3) . ?
N3 H3 0.8800 . ?
N3 C6 1.380(5) . ?
N3 C7 1.349(5) . ?
N1 C12 1.357(5) . ?
N1 C8 1.359(5) . ?
N14 N15 1.264(5) . ?
N14 C28 1.412(5) . ?
N7 C30 1.355(5) . ?
N7 C26 1.356(5) . ?
N10 N11 1.256(5) . ?
N10 C10 1.428(5) . ?
N6 H6 0.8800 . ?
N6 C38 1.372(5) . ?
N6 C43 1.345(5) . ?
N8 C24 1.395(5) . ?
N8 C25 1.325(5) . ?
N13 N12 1.259(5) . ?
N13 C49 1.424(5) . ?
N9 H9 0.8800 . ?
N9 C25 1.331(5) . ?
N9 C23 1.386(5) . ?
N5 C37 1.393(5) . ?
N5 C43 1.332(5) . ?
N11 C13 1.429(5) . ?
N4 C44 1.361(5) . ?
N4 C48 1.359(5) . ?
N12 C46 1.426(5) . ?
N15 C31 1.425(5) . ?
N2 C1 1.392(5) . ?
N2 C7 1.321(5) . ?
C37 C38 1.411(6) . ?
C37 C42 1.379(6) . ?
C13 C14 1.393(7) . ?
C13 C18 1.387(6) . ?
C38 C39 1.397(6) . ?
C24 C19 1.401(5) . ?
C24 C23 1.399(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(7) . ?
C52 C53 1.389(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.406(6) . ?
C21 C22 1.375(6) . ?
C9 H9A 0.9500 . ?
C9 C8 1.379(5) . ?
C9 C10 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C29 C28 1.380(6) . ?
C30 H30 0.9500 . ?
C43 C44 1.449(5) . ?
C46 C47 1.399(6) . ?
C46 C45 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C26 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C17 C16 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(7) . ?
C33 C32 1.385(6) . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.389(6) . ?
C40 C39 1.377(6) . ?
C44 C45 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C5 C4 1.368(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(6) . ?
C25 C26 1.467(5) . ?
C49 C54 1.393(6) . ?
C49 C50 1.399(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(6) . ?
C6 C1 1.422(5) . ?
C8 C7 1.455(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(6) . ?
C16 H16 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(6) . ?
C2 C3 1.377(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C48 H48 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.404(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.371(6) . ?
C41 H41 0.9500 . ?
C19 H19 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(6) . ?
C53 H53 0.9500 . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.392(6) . ?
C36 H36 0.9500 . ?
C36 C31 1.387(6) . ?
C3 H3A 0.9500 . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.381(6) . ?
O1 C56 1.431(7) . ?
O1 C58 1.450(7) . ?
C56 H56 1.0000 . ?
C56 C57 1.506(8) . ?
C56 C55 1.533(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C58 1.499(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C58 1.492(8) . ?
C58 H58 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
F8 B2 1.384(6) . ?
F7 B2 1.369(7) . ?
F5 B2 1.394(7) . ?
F6 B2 1.402(7) . ?
B2 F6A 1.382(14) . ?
B2 F5A 1.377(16) . ?
F3 B1 1.377(12) . ?
F2 B1 1.389(11) . ?
F2 B1A 1.379(17) . ?
F1 B1 1.403(11) . ?
F4 B1 1.352(11) . ?
F3A B1A 1.369(17) . ?
B1A F1A 1.407(18) . ?
B1A F4A 1.338(18) . ?

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 N7 90.19(12) . . ?
N1 Fe1 N8 91.31(13) . . ?
N1 Fe1 N5 93.80(12) . . ?
N7 Fe1 N5 175.84(13) . . ?
N8 Fe1 N7 81.15(13) . . ?
N8 Fe1 N5 99.91(12) . . ?
N4 Fe1 N1 175.00(13) . . ?
N4 Fe1 N7 94.38(12) . . ?
N4 Fe1 N8 91.39(13) . . ?
N4 Fe1 N5 81.59(13) . . ?
N4 Fe1 N2 96.79(13) . . ?
N2 Fe1 N1 81.11(13) . . ?
N2 Fe1 N7 90.66(13) . . ?
N2 Fe1 N8 168.86(13) . . ?
N2 Fe1 N5 88.79(13) . . ?
C6 N3 H3 126.3 . . ?
C7 N3 H3 126.3 . . ?
C7 N3 C6 107.5(3) . . ?
C12 N1 Fe1 126.9(2) . . ?
C12 N1 C8 117.5(3) . . ?
C8 N1 Fe1 115.5(3) . . ?
N15 N14 C28 112.3(3) . . ?
C30 N7 Fe1 127.8(3) . . ?
C30 N7 C26 116.5(3) . . ?
C26 N7 Fe1 115.6(2) . . ?
N11 N10 C10 113.4(3) . . ?
C38 N6 H6 126.4 . . ?
C43 N6 H6 126.4 . . ?
C43 N6 C38 107.1(3) . . ?
C24 N8 Fe1 141.8(3) . . ?
C25 N8 Fe1 112.7(2) . . ?
C25 N8 C24 105.3(3) . . ?
N12 N13 C49 114.5(3) . . ?
C25 N9 H9 126.6 . . ?
C25 N9 C23 106.8(3) . . ?
C23 N9 H9 126.6 . . ?
C37 N5 Fe1 140.4(3) . . ?
C43 N5 Fe1 111.7(2) . . ?
C43 N5 C37 105.3(3) . . ?
N10 N11 C13 114.2(4) . . ?
C44 N4 Fe1 115.3(2) . . ?
C48 N4 Fe1 127.7(3) . . ?
C48 N4 C44 117.0(3) . . ?
N13 N12 C46 112.3(3) . . ?
N14 N15 C31 114.8(3) . . ?
C1 N2 Fe1 139.7(2) . . ?
C7 N2 Fe1 112.7(3) . . ?
C7 N2 C1 106.6(3) . . ?
N5 C37 C38 108.2(3) . . ?
C42 C37 N5 132.3(4) . . ?
C42 C37 C38 119.4(4) . . ?
C14 C13 N11 123.5(4) . . ?
C18 C13 N11 115.6(4) . . ?
C18 C13 C14 120.8(4) . . ?
N6 C38 C37 106.4(3) . . ?
N6 C38 C39 130.5(4) . . ?
C39 C38 C37 123.0(4) . . ?
N8 C24 C19 131.6(4) . . ?
N8 C24 C23 108.2(3) . . ?
C23 C24 C19 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.3(4) . . ?
C8 C9 H9A 120.6 . . ?
C8 C9 C10 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
N7 C30 C29 122.7(4) . . ?
N7 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N6 C43 C44 128.3(4) . . ?
N5 C43 N6 113.0(3) . . ?
N5 C43 C44 118.7(3) . . ?
C47 C46 N12 117.0(4) . . ?
C45 C46 N12 124.0(4) . . ?
C45 C46 C47 118.9(4) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.1(4) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.7(4) . . ?
N4 C44 C43 111.7(3) . . ?
N4 C44 C45 124.0(3) . . ?
C45 C44 C43 124.3(4) . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C11 123.1(4) . . ?
C11 C12 H12 118.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.9(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C29 C28 N14 125.0(4) . . ?
C29 C28 C27 118.6(4) . . ?
C27 C28 N14 116.4(4) . . ?
N8 C25 N9 113.5(3) . . ?
N8 C25 C26 118.6(4) . . ?
N9 C25 C26 127.9(4) . . ?
N7 C26 C27 124.1(4) . . ?
N7 C26 C25 111.2(3) . . ?
C27 C26 C25 124.8(4) . . ?
C54 C49 N13 115.0(4) . . ?
C54 C49 C50 120.4(4) . . ?
C50 C49 N13 124.5(4) . . ?
C37 C42 H42 121.1 . . ?
C37 C42 C41 117.8(4) . . ?
C41 C42 H42 121.1 . . ?
N3 C6 C5 132.3(4) . . ?
N3 C6 C1 105.9(3) . . ?
C5 C6 C1 121.8(4) . . ?
N1 C8 C9 122.6(3) . . ?
N1 C8 C7 111.3(3) . . ?
C9 C8 C7 126.1(3) . . ?
C21 C22 H22 121.7 . . ?
C21 C22 C23 116.6(4) . . ?
C23 C22 H22 121.7 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C49 C54 H54 120.2 . . ?
C53 C54 C49 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.7(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
N4 C48 C47 122.6(4) . . ?
N4 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C52 C51 H51 119.6 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C24 C19 H19 121.5 . . ?
C20 C19 C24 116.9(4) . . ?
C20 C19 H19 121.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
N2 C1 C6 107.5(3) . . ?
C2 C1 N2 132.4(3) . . ?
C2 C1 C6 120.0(4) . . ?
N3 C7 C8 128.9(3) . . ?
N2 C7 N3 112.5(3) . . ?
N2 C7 C8 118.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.2 . . ?
C38 C39 H39 122.0 . . ?
C40 C39 C38 116.0(4) . . ?
C40 C39 H39 122.0 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C31 119.3(4) . . ?
C31 C36 H36 120.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C46 C45 H45 121.0 . . ?
C44 C45 C46 118.0(4) . . ?
C44 C45 H45 121.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C9 C10 N10 115.6(3) . . ?
C11 C10 N10 125.4(4) . . ?
C11 C10 C9 119.1(3) . . ?
N9 C23 C24 106.2(3) . . ?
N9 C23 C22 131.1(4) . . ?
C22 C23 C24 122.6(4) . . ?
C36 C31 N15 124.1(4) . . ?
C32 C31 N15 115.9(4) . . ?
C32 C31 C36 120.0(4) . . ?
C56 O1 C58 118.3(5) . . ?
O1 C56 H56 109.9 . . ?
O1 C56 C57 113.6(6) . . ?
O1 C56 C55 104.9(5) . . ?
C57 C56 H56 109.9 . . ?
C57 C56 C55 108.4(5) . . ?
C55 C56 H56 109.9 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
O1 C58 C59 111.0(6) . . ?
O1 C58 C60 106.4(5) . . ?
O1 C58 H58 108.9 . . ?
C59 C58 H58 108.9 . . ?
C60 C58 C59 112.7(5) . . ?
C60 C58 H58 108.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F8 B2 F5 106.4(4) . . ?
F8 B2 F6 109.3(5) . . ?
F7 B2 F8 111.1(5) . . ?
F7 B2 F5 108.0(5) . . ?
F7 B2 F6 114.9(5) . . ?
F7 B2 F6A 83.2(10) . . ?
F7 B2 F5A 117.2(11) . . ?
F5 B2 F6 106.7(5) . . ?
F6A B2 F8 106.0(8) . . ?
F5A B2 F8 116.5(10) . . ?
F5A B2 F6A 117.9(11) . . ?
F3 B1 F2 107.9(8) . . ?
F3 B1 F1 110.0(9) . . ?
F2 B1 F1 108.6(7) . . ?
F4 B1 F3 111.2(8) . . ?
F4 B1 F2 106.1(9) . . ?
F4 B1 F1 112.8(8) . . ?
F2 B1A F1A 94.1(13) . . ?
F3A B1A F2 110.4(17) . . ?
F3A B1A F1A 111.9(18) . . ?
F4A B1A F2 120.6(18) . . ?
F4A B1A F3A 106.1(18) . . ?
F4A B1A F1A 113.6(17) . . ?

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 C12 C11 -175.7(3) . . . . ?
Fe1 N1 C8 C9 176.2(3) . . . . ?
Fe1 N1 C8 C7 -1.5(4) . . . . ?
Fe1 N7 C30 C29 172.9(3) . . . . ?
Fe1 N7 C26 C27 -173.8(3) . . . . ?
Fe1 N7 C26 C25 6.8(4) . . . . ?
Fe1 N8 C24 C19 8.0(7) . . . . ?
Fe1 N8 C24 C23 -173.8(3) . . . . ?
Fe1 N8 C25 N9 175.4(2) . . . . ?
Fe1 N8 C25 C26 -6.5(4) . . . . ?
Fe1 N5 C37 C38 159.3(3) . . . . ?
Fe1 N5 C37 C42 -19.5(7) . . . . ?
Fe1 N5 C43 N6 -166.7(3) . . . . ?
Fe1 N5 C43 C44 11.8(4) . . . . ?
Fe1 N4 C44 C43 2.7(4) . . . . ?
Fe1 N4 C44 C45 -176.2(3) . . . . ?
Fe1 N4 C48 C47 174.7(3) . . . . ?
Fe1 N2 C1 C6 -165.5(3) . . . . ?
Fe1 N2 C1 C2 14.5(7) . . . . ?
Fe1 N2 C7 N3 169.1(2) . . . . ?
Fe1 N2 C7 C8 -10.2(4) . . . . ?
N3 C6 C1 N2 -0.9(4) . . . . ?
N3 C6 C1 C2 179.2(3) . . . . ?
N1 C12 C11 C10 0.0(6) . . . . ?
N1 C8 C7 N3 -171.4(3) . . . . ?
N1 C8 C7 N2 7.8(5) . . . . ?
N14 N15 C31 C36 -4.7(6) . . . . ?
N14 N15 C31 C32 177.6(4) . . . . ?
N10 N11 C13 C14 1.9(6) . . . . ?
N10 N11 C13 C18 179.8(4) . . . . ?
N6 C38 C39 C40 -176.8(4) . . . . ?
N6 C43 C44 N4 168.4(4) . . . . ?
N6 C43 C44 C45 -12.7(6) . . . . ?
N8 C24 C19 C20 177.0(4) . . . . ?
N8 C24 C23 N9 1.2(4) . . . . ?
N8 C24 C23 C22 -177.6(4) . . . . ?
N8 C25 C26 N7 -0.1(5) . . . . ?
N8 C25 C26 C27 -179.5(4) . . . . ?
N13 N12 C46 C47 -177.6(4) . . . . ?
N13 N12 C46 C45 5.4(6) . . . . ?
N13 C49 C54 C53 -177.9(4) . . . . ?
N13 C49 C50 C51 176.2(4) . . . . ?
N9 C25 C26 N7 177.7(3) . . . . ?
N9 C25 C26 C27 -1.8(6) . . . . ?
N5 C37 C38 N6 -0.1(4) . . . . ?
N5 C37 C38 C39 -177.1(4) . . . . ?
N5 C37 C42 C41 176.5(4) . . . . ?
N5 C43 C44 N4 -9.8(5) . . . . ?
N5 C43 C44 C45 169.1(4) . . . . ?
N11 N10 C10 C9 178.0(3) . . . . ?
N11 N10 C10 C11 -1.3(5) . . . . ?
N11 C13 C14 C15 178.6(4) . . . . ?
N11 C13 C18 C17 -178.3(4) . . . . ?
N4 C44 C45 C46 1.2(6) . . . . ?
N12 N13 C49 C54 -175.4(4) . . . . ?
N12 N13 C49 C50 7.4(6) . . . . ?
N12 C46 C47 C48 -176.1(4) . . . . ?
N12 C46 C45 C44 174.9(4) . . . . ?
N15 N14 C28 C29 28.8(5) . . . . ?
N15 N14 C28 C27 -152.3(4) . . . . ?
C37 N5 C43 N6 -1.2(4) . . . . ?
C37 N5 C43 C44 177.2(3) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C37 C42 C41 C40 1.5(6) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
C38 N6 C43 N5 1.2(4) . . . . ?
C38 N6 C43 C44 -177.1(4) . . . . ?
C38 C37 C42 C41 -2.3(5) . . . . ?
C24 N8 C25 N9 0.2(4) . . . . ?
C24 N8 C25 C26 178.2(3) . . . . ?
C52 C51 C50 C49 0.6(8) . . . . ?
C21 C20 C19 C24 0.2(6) . . . . ?
C21 C22 C23 N9 -178.4(4) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C9 C8 C7 N3 11.1(6) . . . . ?
C9 C8 C7 N2 -169.7(4) . . . . ?
C30 N7 C26 C27 3.7(5) . . . . ?
C30 N7 C26 C25 -175.7(3) . . . . ?
C30 C29 C28 N14 -177.4(4) . . . . ?
C30 C29 C28 C27 3.8(6) . . . . ?
C43 N6 C38 C37 -0.7(4) . . . . ?
C43 N6 C38 C39 176.0(4) . . . . ?
C43 N5 C37 C38 0.8(4) . . . . ?
C43 N5 C37 C42 -178.1(4) . . . . ?
C43 C44 C45 C46 -177.6(4) . . . . ?
C46 C47 C48 N4 1.0(6) . . . . ?
C20 C21 C22 C23 -0.9(6) . . . . ?
C14 C13 C18 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 1.9(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C33 C32 C31 N15 -179.9(4) . . . . ?
C33 C32 C31 C36 2.3(7) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C18 C17 C16 C15 -1.4(7) . . . . ?
C44 N4 C48 C47 -1.9(6) . . . . ?
C12 N1 C8 C9 -1.2(5) . . . . ?
C12 N1 C8 C7 -178.8(3) . . . . ?
C12 C11 C10 N10 177.9(4) . . . . ?
C12 C11 C10 C9 -1.4(6) . . . . ?
C5 C6 C1 N2 179.1(3) . . . . ?
C5 C6 C1 C2 -0.8(6) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C47 C46 C45 C44 -2.1(6) . . . . ?
C28 N14 N15 C31 179.1(3) . . . . ?
C28 C29 C30 N7 0.5(6) . . . . ?
C28 C27 C26 N7 0.5(6) . . . . ?
C28 C27 C26 C25 179.8(3) . . . . ?
C25 N8 C24 C19 -179.0(4) . . . . ?
C25 N8 C24 C23 -0.9(4) . . . . ?
C25 N9 C23 C24 -1.1(4) . . . . ?
C25 N9 C23 C22 177.6(4) . . . . ?
C26 N7 C30 C29 -4.2(5) . . . . ?
C26 C27 C28 N14 176.9(3) . . . . ?
C26 C27 C28 C29 -4.2(5) . . . . ?
C49 N13 N12 C46 -177.9(4) . . . . ?
C49 C54 C53 C52 2.3(7) . . . . ?
C42 C37 C38 N6 178.9(3) . . . . ?
C42 C37 C38 C39 2.0(6) . . . . ?
C6 N3 C7 N2 1.3(4) . . . . ?
C6 N3 C7 C8 -179.5(4) . . . . ?
C6 C5 C4 C3 -0.2(6) . . . . ?
C8 N1 C12 C11 1.3(5) . . . . ?
C8 C9 C10 N10 -177.9(3) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C22 C21 C20 C19 0.7(7) . . . . ?
C16 C17 C18 C13 0.6(7) . . . . ?
C54 C49 C50 C51 -0.9(7) . . . . ?
C34 C33 C32 C31 -0.8(7) . . . . ?
C34 C35 C36 C31 1.2(7) . . . . ?
C48 N4 C44 C43 179.8(3) . . . . ?
C48 N4 C44 C45 0.9(6) . . . . ?
C4 C5 C6 N3 -179.2(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C51 C52 C53 C54 -2.6(8) . . . . ?
C41 C40 C39 C38 -0.3(6) . . . . ?
C19 C24 C23 N9 179.6(3) . . . . ?
C19 C24 C23 C22 0.8(6) . . . . ?
C35 C36 C31 N15 179.9(4) . . . . ?
C35 C36 C31 C32 -2.5(6) . . . . ?
C1 N2 C7 N3 -1.9(4) . . . . ?
C1 N2 C7 C8 178.8(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C7 N3 C6 C5 179.8(4) . . . . ?
C7 N3 C6 C1 -0.2(4) . . . . ?
C7 N2 C1 C6 1.7(4) . . . . ?
C7 N2 C1 C2 -178.4(4) . . . . ?
C53 C52 C51 C50 1.1(8) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C50 C49 C54 C53 -0.6(7) . . . . ?
C3 C2 C1 N2 -179.6(4) . . . . ?
C3 C2 C1 C6 0.3(6) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C10 N10 N11 C13 -176.9(3) . . . . ?
C10 C9 C8 N1 -0.2(6) . . . . ?
C10 C9 C8 C7 177.1(3) . . . . ?
C23 N9 C25 N8 0.6(4) . . . . ?
C23 N9 C25 C26 -177.2(4) . . . . ?
C23 C24 C19 C20 -1.0(6) . . . . ?
C56 O1 C58 C59 56.2(7) . . . . ?
C56 O1 C58 C60 179.2(5) . . . . ?
C58 O1 C56 C57 59.8(7) . . . . ?
C58 O1 C56 C55 178.0(5) . . . . ?

_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_as11
_database_code_depnum_ccdc_archive 'CCDC 2531894'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H45 Cl2 Fe N15 O9'
_chemical_formula_weight         1210.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9470(5)
_cell_length_b                   15.0295(6)
_cell_length_c                   16.4250(7)
_cell_angle_alpha                69.881(3)
_cell_angle_beta                 73.152(3)
_cell_angle_gamma                82.435(3)
_cell_volume                     2870.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14922
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.78
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.1184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block

_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050


_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_reflns_number            41132
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.668
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10027
_reflns_number_gt                5997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1268P)²+8.9340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2776
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.53136(8) 0.32857(7) 0.29895(7) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.3980(4) 0.3572(4) 0.3846(4) 0.0394(13) Uani 1 1 d . . . . .
N2 N 0.4775(4) 0.1972(4) 0.3617(4) 0.0356(12) Uani 1 1 d . . . . .
N3 N 0.3483(5) 0.1067(4) 0.4654(4) 0.0468(15) Uani 1 1 d . . . . .
H3 H 0.288415 0.090371 0.508381 0.056 Uiso 1 1 calc R U . . .
N4 N 0.6646(4) 0.2881(4) 0.2223(4) 0.0376(13) Uani 1 1 d . . . . .
N5 N 0.6278(4) 0.3046(4) 0.3798(4) 0.0378(13) Uani 1 1 d . . . . .
N6 N 0.7894(5) 0.2568(4) 0.4016(4) 0.0464(15) Uani 1 1 d . . . . .
H6 H 0.857289 0.236172 0.391277 0.056 Uiso 1 1 calc R U . . .
N7 N 0.4463(4) 0.3588(4) 0.2078(4) 0.0385(13) Uani 1 1 d . . . . .
N8 N 0.5662(4) 0.4640(4) 0.2363(4) 0.0372(13) Uani 1 1 d . . . . .
N9 N 0.5366(4) 0.5989(4) 0.1339(4) 0.0358(12) Uani 1 1 d . . . . .
H9 H 0.511376 0.638977 0.090042 0.043 Uiso 1 1 calc R U . . .
N10 N 0.1033(5) 0.3959(5) 0.5666(4) 0.0511(16) Uani 1 1 d . . . . .
N11 N 0.0563(5) 0.3219(5) 0.6173(4) 0.0521(16) Uani 1 1 d . . . . .
N12 N 0.9513(5) 0.1657(4) 0.0996(4) 0.0482(15) Uani 1 1 d . . . . .
N13 N 0.9594(5) 0.1608(4) 0.0225(4) 0.0464(15) Uani 1 1 d . . . . .
N14 N 0.2618(4) 0.4626(4) 0.0191(4) 0.0392(13) Uani 1 1 d . . . . .
N15 N 0.2123(4) 0.4018(4) 0.0111(4) 0.0431(14) Uani 1 1 d . . . . .
C1 C 0.3617(6) 0.4432(5) 0.3915(5) 0.0482(18) Uani 1 1 d . . . . .
H1 H 0.403059 0.497024 0.353839 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2648(6) 0.4550(5) 0.4524(5) 0.0470(18) Uani 1 1 d . . . . .
H2 H 0.241024 0.516281 0.456430 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2407(6) 0.2875(5) 0.5010(5) 0.0425(17) Uani 1 1 d . . . . .
H4 H 0.200457 0.232786 0.537999 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3375(5) 0.2815(5) 0.4396(5) 0.0391(16) Uani 1 1 d . . . . .
C6 C 0.3852(6) 0.1944(5) 0.4249(5) 0.0400(16) Uani 1 1 d . . . . .
C7 C 0.5021(6) 0.1044(5) 0.3623(5) 0.0421(17) Uani 1 1 d . . . . .
C8 C 0.5894(6) 0.0640(5) 0.3122(5) 0.0467(18) Uani 1 1 d . . . . .
H8 H 0.645985 0.101476 0.267775 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5899(7) -0.0328(6) 0.3300(5) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.648757 -0.061881 0.296876 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5081(7) -0.0895(6) 0.3942(6) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.512163 -0.155812 0.404024 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4201(7) -0.0501(6) 0.4444(6) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.363042 -0.087954 0.487606 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4195(6) 0.0473(5) 0.4285(5) 0.0472(18) Uani 1 1 d . . . . .
C13 C -0.0417(6) 0.3363(6) 0.6789(5) 0.053(2) Uani 1 1 d . . . . .
C14 C -0.0868(6) 0.4244(6) 0.6816(5) 0.0503(19) Uani 1 1 d . . . . .
H14 H -0.053663 0.480995 0.639733 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1823(6) 0.4279(6) 0.7477(6) 0.053(2) Uani 1 1 d . . . . .
H15 H -0.215165 0.487472 0.750574 0.064 Uiso 1 1 calc R U . . .
C16 C -0.2290(7) 0.3454(7) 0.8087(6) 0.060(2) Uani 1 1 d . . . . .
H16 H -0.292638 0.349290 0.854276 0.072 Uiso 1 1 calc R U . . .
C17 C -0.1866(7) 0.2587(7) 0.8055(5) 0.057(2) Uani 1 1 d . . . . .
H17 H -0.220310 0.202587 0.847737 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0921(7) 0.2539(6) 0.7386(6) 0.057(2) Uani 1 1 d . . . . .
H18 H -0.062476 0.194009 0.733962 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2039(6) 0.3776(5) 0.5067(5) 0.0448(18) Uani 1 1 d . . . . .
C20 C 0.6766(6) 0.2806(5) 0.1405(5) 0.0414(16) Uani 1 1 d . . . . .
H20 H 0.618885 0.302504 0.112827 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7684(5) 0.2427(5) 0.0955(5) 0.0417(17) Uani 1 1 d . . . . .
H21 H 0.774084 0.239313 0.037652 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8540(6) 0.2088(5) 0.1364(5) 0.0429(17) Uani 1 1 d . . . . .
C23 C 0.8432(6) 0.2190(5) 0.2185(5) 0.0428(17) Uani 1 1 d . . . . .
H23 H 0.900096 0.198454 0.247176 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7495(5) 0.2590(5) 0.2588(5) 0.0396(16) Uani 1 1 d . . . . .
C25 C 0.7235(6) 0.2728(5) 0.3466(5) 0.0397(16) Uani 1 1 d . . . . .
C26 C 0.6279(6) 0.3093(5) 0.4628(5) 0.0429(17) Uani 1 1 d . . . . .
C27 C 0.5465(6) 0.3363(5) 0.5277(5) 0.0434(17) Uani 1 1 d . . . . .
H27 H 0.476752 0.357160 0.518947 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5719(7) 0.3313(5) 0.6047(5) 0.0504(19) Uani 1 1 d . . . . .
H28 H 0.518539 0.349847 0.649943 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6742(7) 0.2996(5) 0.6187(5) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.687251 0.295847 0.673857 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7557(7) 0.2740(6) 0.5557(5) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.825487 0.254060 0.564644 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7299(6) 0.2788(5) 0.4763(5) 0.0449(17) Uani 1 1 d . . . . .
C32 C 1.0569(6) 0.1174(5) -0.0148(5) 0.0470(18) Uani 1 1 d . . . . .
C33 C 1.1442(7) 0.0896(6) 0.0217(6) 0.061(2) Uani 1 1 d . . . . .
H33 H 1.142510 0.101325 0.075378 0.073 Uiso 1 1 calc R U . . .
C34 C 1.2326(7) 0.0456(6) -0.0187(6) 0.065(2) Uani 1 1 d . . . . .
H34 H 1.292566 0.027208 0.006563 0.078 Uiso 1 1 calc R U . . .
C35 C 1.2356(7) 0.0275(6) -0.0964(6) 0.056(2) Uani 1 1 d . . . . .
H35 H 1.296467 -0.004932 -0.123544 0.068 Uiso 1 1 calc R U . . .
C36 C 1.1497(7) 0.0566(6) -0.1342(6) 0.056(2) Uani 1 1 d . . . . .
H36 H 1.152454 0.045878 -0.188513 0.068 Uiso 1 1 calc R U . . .
C37 C 1.0599(6) 0.1013(5) -0.0938(5) 0.053(2) Uani 1 1 d . . . . .
H37 H 1.000491 0.120839 -0.119768 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3813(5) 0.3009(5) 0.2002(5) 0.0389(16) Uani 1 1 d . . . . .
H38 H 0.377618 0.236887 0.238464 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3196(6) 0.3310(5) 0.1388(5) 0.0423(17) Uani 1 1 d . . . . .
H39 H 0.274313 0.288123 0.135515 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3244(5) 0.4230(5) 0.0828(5) 0.0400(16) Uani 1 1 d . . . . .
C41 C 0.3906(5) 0.4830(5) 0.0898(4) 0.0367(15) Uani 1 1 d . . . . .
H41 H 0.396023 0.546956 0.051241 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4495(5) 0.4498(5) 0.1533(4) 0.0344(15) Uani 1 1 d . . . . .
C43 C 0.5181(5) 0.5055(5) 0.1715(4) 0.0355(15) Uani 1 1 d . . . . .
C44 C 0.6203(5) 0.5347(5) 0.2416(5) 0.0401(16) Uani 1 1 d . . . . .
C45 C 0.6877(6) 0.5323(5) 0.2964(5) 0.0459(18) Uani 1 1 d . . . . .
H45 H 0.703631 0.474913 0.339336 0.055 Uiso 1 1 calc R U . . .
C46 C 0.7293(6) 0.6170(6) 0.2846(5) 0.0519(19) Uani 1 1 d . . . . .
H46 H 0.773894 0.617722 0.321193 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7083(6) 0.7024(6) 0.2205(5) 0.0502(19) Uani 1 1 d . . . . .
H47 H 0.738299 0.759030 0.215378 0.060 Uiso 1 1 calc R U . . .
C48 C 0.6453(6) 0.7056(5) 0.1652(5) 0.0426(17) Uani 1 1 d . . . . .
H48 H 0.631560 0.763019 0.121241 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6022(5) 0.6198(5) 0.1770(4) 0.0381(16) Uani 1 1 d . . . . .
C50 C 0.1449(5) 0.4368(5) -0.0481(5) 0.0420(17) Uani 1 1 d . . . . .
C51 C 0.1229(6) 0.5320(5) -0.0890(5) 0.0458(17) Uani 1 1 d . . . . .
H51 H 0.157274 0.579045 -0.080572 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0513(6) 0.5588(6) -0.1421(5) 0.0485(18) Uani 1 1 d . . . . .
H52 H 0.036937 0.624048 -0.170620 0.058 Uiso 1 1 calc R U . . .
C53 C 0.0006(6) 0.4902(6) -0.1535(5) 0.054(2) Uani 1 1 d . . . . .
H53 H -0.049950 0.508336 -0.188797 0.065 Uiso 1 1 calc R U . . .
C54 C 0.0233(7) 0.3960(6) -0.1140(6) 0.059(2) Uani 1 1 d . . . . .
H54 H -0.010133 0.348893 -0.123216 0.070 Uiso 1 1 calc R U . . .
C55 C 0.0954(6) 0.3694(6) -0.0603(5) 0.0529(19) Uani 1 1 d . . . . .
H55 H 0.110175 0.304151 -0.032210 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 1.08324(16) 0.25501(15) 0.36520(15) 0.0611(6) Uani 1 1 d . . . . .
O1 O 1.0197(6) 0.2367(6) 0.3186(6) 0.098(2) Uani 1 1 d . . . . .
O2 O 1.0214(6) 0.2375(7) 0.4566(5) 0.109(3) Uani 1 1 d . . . . .
O3 O 1.1759(4) 0.1944(4) 0.3637(4) 0.0660(16) Uani 1 1 d . . . . .
O4 O 1.1145(6) 0.3480(5) 0.3320(6) 0.097(2) Uani 1 1 d . . . . .
Cl2 Cl 0.46760(15) 0.81713(13) -0.03075(13) 0.0504(5) Uani 1 1 d . . . . .
O5 O 0.4486(4) 0.7173(4) -0.0028(3) 0.0530(13) Uani 1 1 d . . . . .
O6 O 0.3862(6) 0.8576(5) 0.0242(4) 0.090(2) Uani 1 1 d . . . . .
O7 O 0.4644(5) 0.8591(4) -0.1212(4) 0.0622(15) Uani 1 1 d . . . . .
O8 O 0.5706(5) 0.8273(4) -0.0214(5) 0.0783(19) Uani 1 1 d . . . . .
O9 O -0.2255(8) 0.0713(9) 0.7735(11) 0.180(6) Uani 1 1 d . . . . .
C56 C -0.3078(10) 0.0368(8) 0.7784(7) 0.085(3) Uani 1 1 d . . . . .
C57 C -0.2963(11) -0.0494(9) 0.7554(9) 0.113(4) Uani 1 1 d . . . . .
H57A H -0.346461 -0.095995 0.801962 0.170 Uiso 1 1 calc R U . . .
H57B H -0.222061 -0.075216 0.751270 0.170 Uiso 1 1 calc R U . . .
H57C H -0.312489 -0.035389 0.697473 0.170 Uiso 1 1 calc R U . . .
C58 C -0.4155(9) 0.0783(8) 0.8118(8) 0.087(3) Uani 1 1 d . . . . .
H58A H -0.459799 0.085391 0.770526 0.131 Uiso 1 1 calc R U . . .
H58B H -0.407003 0.140611 0.815390 0.131 Uiso 1 1 calc R U . . .
H58C H -0.450796 0.036441 0.871617 0.131 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 N4 1.980(5) . ?
Fe1 N8 1.984(6) . ?
Fe1 N1 1.989(5) . ?
Fe1 N5 1.991(5) . ?
Fe1 N2 1.998(5) . ?
Fe1 N7 2.005(6) . ?
N1 C1 1.347(9) . ?
N1 C5 1.357(9) . ?
N2 C6 1.332(9) . ?
N2 C7 1.386(9) . ?
N3 C6 1.336(9) . ?
N3 C12 1.359(9) . ?
N3 H3 0.8800 . ?
N4 C20 1.349(8) . ?
N4 C24 1.353(8) . ?
N5 C25 1.301(8) . ?
N5 C26 1.391(9) . ?
N6 C25 1.360(9) . ?
N6 C31 1.368(9) . ?
N6 H6 0.8800 . ?
N7 C38 1.344(8) . ?
N7 C42 1.350(9) . ?
N8 C43 1.318(8) . ?
N8 C44 1.387(9) . ?
N9 C43 1.347(8) . ?
N9 C49 1.377(8) . ?
N9 H9 0.8800 . ?
N10 N11 1.244(9) . ?
N10 C19 1.445(10) . ?
N11 C13 1.420(10) . ?
N12 N13 1.267(8) . ?
N12 C22 1.410(9) . ?
N13 C32 1.416(9) . ?
N14 N15 1.244(8) . ?
N14 C40 1.429(9) . ?
N15 C50 1.415(9) . ?
C1 C2 1.394(11) . ?
C1 H1 0.9500 . ?
C2 C19 1.375(11) . ?
C2 H2 0.9500 . ?
C4 C5 1.378(10) . ?
C4 C19 1.400(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.438(10) . ?
C7 C8 1.395(10) . ?
C7 C12 1.410(10) . ?
C8 C9 1.381(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(11) . ?
C11 H11 0.9500 . ?
C13 C14 1.386(11) . ?
C13 C18 1.388(12) . ?
C14 C15 1.397(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.373(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(10) . ?
C23 C24 1.374(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.464(10) . ?
C26 C31 1.393(10) . ?
C26 C27 1.395(10) . ?
C27 C28 1.372(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(11) . ?
C30 H30 0.9500 . ?
C32 C33 1.381(11) . ?
C32 C37 1.390(11) . ?
C33 C34 1.361(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.385(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(10) . ?
C41 C42 1.386(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.450(9) . ?
C44 C49 1.396(10) . ?
C44 C45 1.413(10) . ?
C45 C46 1.378(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.404(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(10) . ?
C48 H48 0.9500 . ?
C50 C55 1.365(10) . ?
C50 C51 1.386(11) . ?
C51 C52 1.383(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
Cl1 O1 1.381(7) . ?
Cl1 O4 1.382(8) . ?
Cl1 O3 1.408(6) . ?
Cl1 O2 1.432(8) . ?
Cl2 O6 1.397(7) . ?
Cl2 O7 1.412(6) . ?
Cl2 O8 1.419(6) . ?
Cl2 O5 1.443(5) . ?
O9 C56 1.216(13) . ?
C56 C57 1.448(15) . ?
C56 C58 1.482(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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 N8 91.2(2) . . ?
N4 Fe1 N1 174.6(2) . . ?
N8 Fe1 N1 93.7(2) . . ?
N4 Fe1 N5 81.2(2) . . ?
N8 Fe1 N5 95.3(2) . . ?
N1 Fe1 N5 96.1(2) . . ?
N4 Fe1 N2 94.1(2) . . ?
N8 Fe1 N2 173.0(2) . . ?
N1 Fe1 N2 81.2(2) . . ?
N5 Fe1 N2 90.1(2) . . ?
N4 Fe1 N7 94.8(2) . . ?
N8 Fe1 N7 81.0(2) . . ?
N1 Fe1 N7 88.2(2) . . ?
N5 Fe1 N7 174.5(2) . . ?
N2 Fe1 N7 93.9(2) . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Fe1 126.6(5) . . ?
C5 N1 Fe1 115.5(5) . . ?
C6 N2 C7 105.7(6) . . ?
C6 N2 Fe1 112.4(4) . . ?
C7 N2 Fe1 141.9(5) . . ?
C6 N3 C12 108.1(6) . . ?
C6 N3 H3 126.0 . . ?
C12 N3 H3 126.0 . . ?
C20 N4 C24 117.1(6) . . ?
C20 N4 Fe1 126.6(5) . . ?
C24 N4 Fe1 116.2(4) . . ?
C25 N5 C26 106.4(6) . . ?
C25 N5 Fe1 112.4(4) . . ?
C26 N5 Fe1 141.2(5) . . ?
C25 N6 C31 106.7(6) . . ?
C25 N6 H6 126.7 . . ?
C31 N6 H6 126.7 . . ?
C38 N7 C42 117.7(6) . . ?
C38 N7 Fe1 127.1(5) . . ?
C42 N7 Fe1 115.0(4) . . ?
C43 N8 C44 105.8(6) . . ?
C43 N8 Fe1 113.3(4) . . ?
C44 N8 Fe1 140.7(5) . . ?
C43 N9 C49 107.2(5) . . ?
C43 N9 H9 126.4 . . ?
C49 N9 H9 126.4 . . ?
N11 N10 C19 112.6(6) . . ?
N10 N11 C13 114.6(7) . . ?
N13 N12 C22 114.6(6) . . ?
N12 N13 C32 114.8(6) . . ?
N15 N14 C40 112.7(6) . . ?
N14 N15 C50 115.6(6) . . ?
N1 C1 C2 121.6(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C19 C2 C1 119.7(7) . . ?
C19 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C5 C4 C19 117.3(7) . . ?
C5 C4 H4 121.4 . . ?
C19 C4 H4 121.4 . . ?
N1 C5 C4 124.0(7) . . ?
N1 C5 C6 112.1(6) . . ?
C4 C5 C6 123.9(7) . . ?
N2 C6 N3 112.1(6) . . ?
N2 C6 C5 118.9(6) . . ?
N3 C6 C5 128.9(6) . . ?
N2 C7 C8 131.6(7) . . ?
N2 C7 C12 107.9(6) . . ?
C8 C7 C12 120.5(7) . . ?
C9 C8 C7 117.1(7) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C8 C9 C10 122.8(8) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.2(8) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
N3 C12 C11 132.2(7) . . ?
N3 C12 C7 106.1(6) . . ?
C11 C12 C7 121.7(7) . . ?
C14 C13 C18 120.7(7) . . ?
C14 C13 N11 124.4(8) . . ?
C18 C13 N11 114.9(7) . . ?
C13 C14 C15 118.2(8) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 121.8(8) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.6(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C2 C19 C4 119.6(7) . . ?
C2 C19 N10 116.4(7) . . ?
C4 C19 N10 124.0(7) . . ?
N4 C20 C21 123.0(6) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.0(6) . . ?
C23 C22 N12 116.7(6) . . ?
C21 C22 N12 125.2(6) . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 123.2(6) . . ?
N4 C24 C25 110.0(6) . . ?
C23 C24 C25 126.7(6) . . ?
N5 C25 N6 112.4(6) . . ?
N5 C25 C24 120.0(6) . . ?
N6 C25 C24 127.6(6) . . ?
N5 C26 C31 107.9(6) . . ?
N5 C26 C27 130.9(7) . . ?
C31 C26 C27 121.2(6) . . ?
C28 C27 C26 116.7(7) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C27 C28 C29 122.2(7) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 122.1(7) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 115.9(7) . . ?
C29 C30 H30 122.0 . . ?
C31 C30 H30 122.0 . . ?
N6 C31 C26 106.5(6) . . ?
N6 C31 C30 131.6(7) . . ?
C26 C31 C30 121.9(7) . . ?
C33 C32 C37 119.8(7) . . ?
C33 C32 N13 125.6(7) . . ?
C37 C32 N13 114.5(7) . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.3(8) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.7(8) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.5(8) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 119.3(8) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
N7 C38 C39 122.6(6) . . ?
N7 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 118.5(6) . . ?
C39 C40 N14 124.3(6) . . ?
C41 C40 N14 117.1(6) . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N7 C42 C41 122.0(6) . . ?
N7 C42 C43 112.1(6) . . ?
C41 C42 C43 125.9(6) . . ?
N8 C43 N9 112.5(6) . . ?
N8 C43 C42 118.6(6) . . ?
N9 C43 C42 128.8(6) . . ?
N8 C44 C49 108.6(6) . . ?
N8 C44 C45 131.7(7) . . ?
C49 C44 C45 119.7(6) . . ?
C46 C45 C44 116.9(7) . . ?
C46 C45 H45 121.6 . . ?
C44 C45 H45 121.6 . . ?
C45 C46 C47 122.5(7) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 121.4(7) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 116.5(7) . . ?
C47 C48 H48 121.8 . . ?
C49 C48 H48 121.8 . . ?
N9 C49 C44 105.9(6) . . ?
N9 C49 C48 131.2(6) . . ?
C44 C49 C48 122.9(6) . . ?
C55 C50 C51 119.7(7) . . ?
C55 C50 N15 115.4(7) . . ?
C51 C50 N15 124.8(6) . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 119.7(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.1(7) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.9(7) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 120.3(8) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O1 Cl1 O4 112.9(5) . . ?
O1 Cl1 O3 110.5(4) . . ?
O4 Cl1 O3 109.1(4) . . ?
O1 Cl1 O2 108.0(5) . . ?
O4 Cl1 O2 107.6(5) . . ?
O3 Cl1 O2 108.6(4) . . ?
O6 Cl2 O7 110.1(4) . . ?
O6 Cl2 O8 110.9(5) . . ?
O7 Cl2 O8 110.4(4) . . ?
O6 Cl2 O5 108.0(4) . . ?
O7 Cl2 O5 109.0(3) . . ?
O8 Cl2 O5 108.4(3) . . ?
O9 C56 C57 117.3(12) . . ?
O9 C56 C58 121.1(10) . . ?
C57 C56 C58 121.6(11) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N10 N11 C13 178.5(6) . . . . ?
C22 N12 N13 C32 -180.0(6) . . . . ?
C40 N14 N15 C50 177.4(5) . . . . ?
C5 N1 C1 C2 -0.4(10) . . . . ?
Fe1 N1 C1 C2 177.9(5) . . . . ?
N1 C1 C2 C19 -0.5(11) . . . . ?
C1 N1 C5 C4 0.9(10) . . . . ?
Fe1 N1 C5 C4 -177.6(5) . . . . ?
C1 N1 C5 C6 179.7(6) . . . . ?
Fe1 N1 C5 C6 1.2(7) . . . . ?
C19 C4 C5 N1 -0.4(10) . . . . ?
C19 C4 C5 C6 -179.1(6) . . . . ?
C7 N2 C6 N3 -0.6(7) . . . . ?
Fe1 N2 C6 N3 178.7(4) . . . . ?
C7 N2 C6 C5 -179.1(6) . . . . ?
Fe1 N2 C6 C5 0.2(7) . . . . ?
C12 N3 C6 N2 0.6(8) . . . . ?
C12 N3 C6 C5 178.9(7) . . . . ?
N1 C5 C6 N2 -1.0(9) . . . . ?
C4 C5 C6 N2 177.8(6) . . . . ?
N1 C5 C6 N3 -179.1(7) . . . . ?
C4 C5 C6 N3 -0.3(11) . . . . ?
C6 N2 C7 C8 -178.7(7) . . . . ?
Fe1 N2 C7 C8 2.3(13) . . . . ?
C6 N2 C7 C12 0.3(7) . . . . ?
Fe1 N2 C7 C12 -178.6(5) . . . . ?
N2 C7 C8 C9 179.6(7) . . . . ?
C12 C7 C8 C9 0.6(10) . . . . ?
C7 C8 C9 C10 0.3(12) . . . . ?
C8 C9 C10 C11 0.0(13) . . . . ?
C9 C10 C11 C12 -1.3(12) . . . . ?
C6 N3 C12 C11 -179.0(8) . . . . ?
C6 N3 C12 C7 -0.4(8) . . . . ?
C10 C11 C12 N3 -179.3(8) . . . . ?
C10 C11 C12 C7 2.2(12) . . . . ?
N2 C7 C12 N3 0.0(8) . . . . ?
C8 C7 C12 N3 179.2(6) . . . . ?
N2 C7 C12 C11 178.9(7) . . . . ?
C8 C7 C12 C11 -2.0(11) . . . . ?
N10 N11 C13 C14 3.1(10) . . . . ?
N10 N11 C13 C18 -177.1(7) . . . . ?
C18 C13 C14 C15 2.0(11) . . . . ?
N11 C13 C14 C15 -178.3(7) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C14 C15 C16 C17 -2.0(12) . . . . ?
C15 C16 C17 C18 0.6(12) . . . . ?
C14 C13 C18 C17 -3.3(12) . . . . ?
N11 C13 C18 C17 176.9(7) . . . . ?
C16 C17 C18 C13 2.0(12) . . . . ?
C1 C2 C19 C4 0.9(11) . . . . ?
C1 C2 C19 N10 -178.6(6) . . . . ?
C5 C4 C19 C2 -0.5(10) . . . . ?
C5 C4 C19 N10 179.0(6) . . . . ?
N11 N10 C19 C2 -175.8(6) . . . . ?
N11 N10 C19 C4 4.7(10) . . . . ?
C24 N4 C20 C21 2.0(10) . . . . ?
Fe1 N4 C20 C21 -173.1(5) . . . . ?
N4 C20 C21 C22 0.8(11) . . . . ?
C20 C21 C22 C23 -2.6(10) . . . . ?
C20 C21 C22 N12 177.9(7) . . . . ?
N13 N12 C22 C23 -177.6(6) . . . . ?
N13 N12 C22 C21 1.8(10) . . . . ?
C21 C22 C23 C24 1.7(10) . . . . ?
N12 C22 C23 C24 -178.9(6) . . . . ?
C20 N4 C24 C23 -3.1(10) . . . . ?
Fe1 N4 C24 C23 172.5(5) . . . . ?
C20 N4 C24 C25 179.4(6) . . . . ?
Fe1 N4 C24 C25 -4.9(7) . . . . ?
C22 C23 C24 N4 1.3(11) . . . . ?
C22 C23 C24 C25 178.3(7) . . . . ?
C26 N5 C25 N6 -0.8(8) . . . . ?
Fe1 N5 C25 N6 179.8(4) . . . . ?
C26 N5 C25 C24 179.6(6) . . . . ?
Fe1 N5 C25 C24 0.2(8) . . . . ?
C31 N6 C25 N5 1.0(8) . . . . ?
C31 N6 C25 C24 -179.5(7) . . . . ?
N4 C24 C25 N5 3.1(9) . . . . ?
C23 C24 C25 N5 -174.3(7) . . . . ?
N4 C24 C25 N6 -176.4(6) . . . . ?
C23 C24 C25 N6 6.3(12) . . . . ?
C25 N5 C26 C31 0.3(8) . . . . ?
Fe1 N5 C26 C31 179.5(6) . . . . ?
C25 N5 C26 C27 -178.4(7) . . . . ?
Fe1 N5 C26 C27 0.7(13) . . . . ?
N5 C26 C27 C28 178.6(7) . . . . ?
C31 C26 C27 C28 0.0(10) . . . . ?
C26 C27 C28 C29 -0.7(11) . . . . ?
C27 C28 C29 C30 1.6(12) . . . . ?
C28 C29 C30 C31 -1.6(12) . . . . ?
C25 N6 C31 C26 -0.8(8) . . . . ?
C25 N6 C31 C30 178.5(8) . . . . ?
N5 C26 C31 N6 0.3(8) . . . . ?
C27 C26 C31 N6 179.2(6) . . . . ?
N5 C26 C31 C30 -179.0(7) . . . . ?
C27 C26 C31 C30 -0.1(11) . . . . ?
C29 C30 C31 N6 -178.2(8) . . . . ?
C29 C30 C31 C26 0.9(11) . . . . ?
N12 N13 C32 C33 -6.4(11) . . . . ?
N12 N13 C32 C37 172.2(6) . . . . ?
C37 C32 C33 C34 -0.7(13) . . . . ?
N13 C32 C33 C34 177.8(8) . . . . ?
C32 C33 C34 C35 -0.6(14) . . . . ?
C33 C34 C35 C36 1.8(13) . . . . ?
C34 C35 C36 C37 -1.8(12) . . . . ?
C35 C36 C37 C32 0.5(12) . . . . ?
C33 C32 C37 C36 0.7(12) . . . . ?
N13 C32 C37 C36 -177.9(7) . . . . ?
C42 N7 C38 C39 0.7(9) . . . . ?
Fe1 N7 C38 C39 175.0(5) . . . . ?
N7 C38 C39 C40 0.3(10) . . . . ?
C38 C39 C40 C41 -0.2(10) . . . . ?
C38 C39 C40 N14 -177.8(6) . . . . ?
N15 N14 C40 C39 -8.8(9) . . . . ?
N15 N14 C40 C41 173.6(6) . . . . ?
C39 C40 C41 C42 -0.8(10) . . . . ?
N14 C40 C41 C42 177.0(6) . . . . ?
C38 N7 C42 C41 -1.7(9) . . . . ?
Fe1 N7 C42 C41 -176.7(5) . . . . ?
C38 N7 C42 C43 177.0(5) . . . . ?
Fe1 N7 C42 C43 2.0(6) . . . . ?
C40 C41 C42 N7 1.8(9) . . . . ?
C40 C41 C42 C43 -176.8(6) . . . . ?
C44 N8 C43 N9 -0.2(7) . . . . ?
Fe1 N8 C43 N9 175.7(4) . . . . ?
C44 N8 C43 C42 -176.6(5) . . . . ?
Fe1 N8 C43 C42 -0.8(7) . . . . ?
C49 N9 C43 N8 0.4(7) . . . . ?
C49 N9 C43 C42 176.4(6) . . . . ?
N7 C42 C43 N8 -0.8(8) . . . . ?
C41 C42 C43 N8 177.9(6) . . . . ?
N7 C42 C43 N9 -176.6(6) . . . . ?
C41 C42 C43 N9 2.1(11) . . . . ?
C43 N8 C44 C49 -0.1(7) . . . . ?
Fe1 N8 C44 C49 -174.1(5) . . . . ?
C43 N8 C44 C45 -178.0(7) . . . . ?
Fe1 N8 C44 C45 8.0(12) . . . . ?
N8 C44 C45 C46 -179.9(7) . . . . ?
C49 C44 C45 C46 2.4(10) . . . . ?
C44 C45 C46 C47 -1.1(11) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 C49 0.8(11) . . . . ?
C43 N9 C49 C44 -0.4(7) . . . . ?
C43 N9 C49 C48 -179.6(7) . . . . ?
N8 C44 C49 N9 0.3(7) . . . . ?
C45 C44 C49 N9 178.5(6) . . . . ?
N8 C44 C49 C48 179.5(6) . . . . ?
C45 C44 C49 C48 -2.2(10) . . . . ?
C47 C48 C49 N9 179.6(7) . . . . ?
C47 C48 C49 C44 0.6(10) . . . . ?
N14 N15 C50 C55 176.6(6) . . . . ?
N14 N15 C50 C51 -6.8(10) . . . . ?
C55 C50 C51 C52 0.0(11) . . . . ?
N15 C50 C51 C52 -176.5(7) . . . . ?
C50 C51 C52 C53 0.7(11) . . . . ?
C51 C52 C53 C54 -1.5(12) . . . . ?
C52 C53 C54 C55 1.7(12) . . . . ?
C51 C50 C55 C54 0.2(11) . . . . ?
N15 C50 C55 C54 177.0(7) . . . . ?
C53 C54 C55 C50 -1.0(12) . . . . ?

_refine_diff_density_max         1.074
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.115



