# Electronic Supplementary Material (ESI) 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_1_100K
_database_code_depnum_ccdc_archive 'CCDC 2331987'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.2177(4)
_cell_length_b                   14.4364(4)
_cell_length_c                   15.8796(4)
_cell_angle_alpha                75.742(3)
_cell_angle_beta                 85.560(2)
_cell_angle_gamma                61.152(3)
_cell_volume                     2763.62(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0530
_cell_measurement_theta_min      2.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23406
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.827
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   20.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247275000
_diffrn_orient_matrix_UB_12      -0.0331215000
_diffrn_orient_matrix_UB_13      0.0029339000
_diffrn_orient_matrix_UB_21      0.0512681000
_diffrn_orient_matrix_UB_22      -0.0471059000
_diffrn_orient_matrix_UB_23      0.0069877000
_diffrn_orient_matrix_UB_31      -0.0034565000
_diffrn_orient_matrix_UB_32      -0.0046458000
_diffrn_orient_matrix_UB_33      0.0455153000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12339
_reflns_number_total             14467
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.129
_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)+(0.0620P)²+4.6149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C29(H29A,H29B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_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 0.34595(2) 0.82787(2) 0.75160(2) 0.01117(8) Uani 1 1 d . . . . .
O1 O 0.23782(13) 0.97176(13) 0.71124(10) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.25089(13) 0.77295(13) 0.79333(10) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.61416(16) 0.53911(15) 0.82537(12) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.53908(16) 0.62937(15) 0.84712(12) 0.0155(4) Uani 1 1 d . . . . .
N3 N 0.46864(15) 0.68185(15) 0.77996(11) 0.0133(3) Uani 1 1 d . . . . .
N4 N 0.34568(15) 0.78985(15) 0.64302(12) 0.0135(3) Uani 1 1 d . . . . .
N5 N 0.58401(15) 0.90381(16) 0.67728(12) 0.0155(4) Uani 1 1 d . . . . .
N6 N 0.51575(16) 0.87345(16) 0.65517(12) 0.0157(4) Uani 1 1 d . . . . .
N7 N 0.45562(15) 0.87366(15) 0.72295(11) 0.0133(3) Uani 1 1 d . . . . .
N8 N 0.34843(15) 0.86637(15) 0.85959(11) 0.0126(3) Uani 1 1 d . . . . .
C1 C 0.8217(4) 0.6200(4) 1.1005(2) 0.0596(12) Uani 1 1 d . . . . .
H1A H 0.803299 0.696942 1.088217 0.089 Uiso 1 1 calc R U . . .
H1B H 0.886072 0.576133 1.139700 0.089 Uiso 1 1 calc R U . . .
H1C H 0.761706 0.610823 1.128209 0.089 Uiso 1 1 calc R U . . .
C2 C 0.8434(3) 0.5830(3) 1.0158(2) 0.0382(7) Uani 1 1 d . . . . .
H2A H 0.871778 0.503131 1.029634 0.046 Uiso 1 1 calc R U . . .
H2B H 0.899688 0.598657 0.985870 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7443(2) 0.6376(2) 0.95391(19) 0.0289(6) Uani 1 1 d . . . . .
H3A H 0.692138 0.613301 0.980586 0.035 Uiso 1 1 calc R U . . .
H3B H 0.709857 0.717347 0.946895 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7682(2) 0.6131(2) 0.86423(18) 0.0261(5) Uani 1 1 d . . . . .
H4A H 0.827191 0.628634 0.841124 0.031 Uiso 1 1 calc R U . . .
H4B H 0.703790 0.663842 0.825002 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7999(2) 0.4969(2) 0.86070(16) 0.0228(5) Uani 1 1 d . . . . .
H5A H 0.862891 0.445686 0.901326 0.027 Uiso 1 1 calc R U . . .
H5B H 0.822231 0.487969 0.801328 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7104(2) 0.46539(19) 0.88382(16) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.736945 0.389654 0.879229 0.025 Uiso 1 1 calc R U . . .
H6B H 0.691200 0.468611 0.944695 0.025 Uiso 1 1 calc R U . . .
C7 C 0.59346(19) 0.53321(19) 0.74541(15) 0.0178(4) Uani 1 1 d . . . . .
H7 H 0.635158 0.476997 0.716269 0.021 Uiso 1 1 calc R U . . .
C8 C 0.49877(19) 0.62665(18) 0.71606(14) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.4279(2) 0.67905(19) 0.63526(15) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.470474 0.683857 0.583583 0.023 Uiso 1 1 calc R U . . .
H9B H 0.392878 0.635988 0.629148 0.023 Uiso 1 1 calc R U . . .
C10 C 0.27831(18) 0.85101(19) 0.57683(14) 0.0150(4) Uani 1 1 d . . . . .
H10 H 0.284705 0.820266 0.528859 0.018 Uiso 1 1 calc R U . . .
C11 C 0.19483(18) 0.96132(19) 0.56991(13) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.12104(18) 1.0182(2) 0.49359(14) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.1226(2) 0.9688(2) 0.42610(15) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.175904 0.895680 0.428709 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0479(2) 1.0253(3) 0.35661(15) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.050535 0.990085 0.312491 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0323(2) 1.1342(3) 0.35014(16) 0.0272(6) Uani 1 1 d . . . . .
H15 H -0.083407 1.172200 0.302265 0.033 Uiso 1 1 calc R U . . .
C16 C -0.0353(2) 1.1843(2) 0.41375(16) 0.0246(5) Uani 1 1 d . . . . .
H16 H -0.088891 1.257768 0.409565 0.029 Uiso 1 1 calc R U . . .
C17 C 0.04015(19) 1.1287(2) 0.48598(15) 0.0199(5) Uani 1 1 d . . . . .
C18 C 0.03582(19) 1.1815(2) 0.55194(16) 0.0211(5) Uani 1 1 d . . . . .
H18 H -0.015326 1.256158 0.545479 0.025 Uiso 1 1 calc R U . . .
C19 C 0.10339(19) 1.12734(19) 0.62417(15) 0.0189(4) Uani 1 1 d . . . . .
H19 H 0.098062 1.164934 0.667212 0.023 Uiso 1 1 calc R U . . .
C20 C 0.18216(18) 1.01513(18) 0.63661(14) 0.0149(4) Uani 1 1 d . . . . .
C21 C 1.0402(4) 0.4169(3) 0.6456(3) 0.0559(11) Uani 1 1 d . . . . .
H21A H 1.092709 0.441688 0.624031 0.084 Uiso 1 1 calc R U . . .
H21B H 1.052700 0.356187 0.620953 0.084 Uiso 1 1 calc R U . . .
H21C H 1.048065 0.392688 0.709188 0.084 Uiso 1 1 calc R U . . .
C22 C 0.9268(3) 0.5105(2) 0.6185(2) 0.0370(7) Uani 1 1 d . . . . .
H22A H 0.916193 0.528320 0.554458 0.044 Uiso 1 1 calc R U . . .
H22B H 0.873939 0.486992 0.644695 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9058(2) 0.6122(2) 0.64653(18) 0.0264(5) Uani 1 1 d . . . . .
H23A H 0.956485 0.637457 0.617853 0.032 Uiso 1 1 calc R U . . .
H23B H 0.920687 0.592926 0.710135 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7910(2) 0.7056(2) 0.62463(17) 0.0249(5) Uani 1 1 d . . . . .
H24A H 0.740218 0.683487 0.657717 0.030 Uiso 1 1 calc R U . . .
H24B H 0.773387 0.721344 0.561859 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7775(2) 0.8086(2) 0.64678(17) 0.0229(5) Uani 1 1 d . . . . .
H25A H 0.789470 0.793463 0.710430 0.027 Uiso 1 1 calc R U . . .
H25B H 0.833994 0.825122 0.618440 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6681(2) 0.9093(2) 0.61932(15) 0.0198(5) Uani 1 1 d . . . . .
H26A H 0.673139 0.975141 0.620159 0.024 Uiso 1 1 calc R U . . .
H26B H 0.647929 0.915817 0.559018 0.024 Uiso 1 1 calc R U . . .
C27 C 0.56893(19) 0.92276(19) 0.75768(15) 0.0170(4) Uani 1 1 d . . . . .
H27 H 0.607293 0.944954 0.787215 0.020 Uiso 1 1 calc R U . . .
C28 C 0.48567(18) 0.90269(18) 0.78703(14) 0.0153(4) Uani 1 1 d . . . . .
C29 C 0.4280(2) 0.9019(2) 0.86964(15) 0.0209(5) Uani 1 1 d . . . . .
H29A H 0.479574 0.851121 0.919176 0.025 Uiso 1 1 calc R U . . .
H29B H 0.391211 0.975699 0.880810 0.025 Uiso 1 1 calc R U . . .
C30 C 0.28235(17) 0.87182(17) 0.92128(13) 0.0132(4) Uani 1 1 d . . . . .
H30 H 0.286288 0.902104 0.966808 0.016 Uiso 1 1 calc R U . . .
C31 C 0.20331(17) 0.83566(17) 0.92648(13) 0.0122(4) Uani 1 1 d . . . . .
C32 C 0.13229(17) 0.84930(18) 0.99904(13) 0.0140(4) Uani 1 1 d . . . . .
C33 C 0.12633(18) 0.90973(19) 1.05934(14) 0.0165(4) Uani 1 1 d . . . . .
H33 H 0.173391 0.939929 1.055139 0.020 Uiso 1 1 calc R U . . .
C34 C 0.05335(19) 0.9254(2) 1.12400(15) 0.0194(4) Uani 1 1 d . . . . .
H34 H 0.049567 0.968055 1.162422 0.023 Uiso 1 1 calc R U . . .
C35 C -0.0156(2) 0.8793(2) 1.13405(15) 0.0216(5) Uani 1 1 d . . . . .
H35 H -0.065057 0.890017 1.179134 0.026 Uiso 1 1 calc R U . . .
C36 C -0.01034(19) 0.8184(2) 1.07768(15) 0.0200(5) Uani 1 1 d . . . . .
H36 H -0.055789 0.786098 1.084607 0.024 Uiso 1 1 calc R U . . .
C37 C 0.06192(18) 0.80337(18) 1.00945(14) 0.0160(4) Uani 1 1 d . . . . .
C38 C 0.06288(18) 0.74560(19) 0.94791(15) 0.0167(4) Uani 1 1 d . . . . .
H38 H 0.017803 0.712783 0.955661 0.020 Uiso 1 1 calc R U . . .
C39 C 0.12636(18) 0.73618(18) 0.87858(14) 0.0155(4) Uani 1 1 d . . . . .
H39 H 0.124375 0.697487 0.838846 0.019 Uiso 1 1 calc R U . . .
C40 C 0.19663(17) 0.78391(17) 0.86431(13) 0.0129(4) Uani 1 1 d . . . . .
C41 C 0.49896(18) 0.32500(18) 0.80192(14) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.5395(2) 0.32269(19) 0.88103(15) 0.0181(4) Uani 1 1 d . . . . .
H42 H 0.603986 0.260365 0.907259 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4886(2) 0.4083(2) 0.92237(16) 0.0221(5) Uani 1 1 d . . . . .
H43 H 0.517363 0.402911 0.976496 0.027 Uiso 1 1 calc R U . . .
C44 C 0.3955(2) 0.5017(2) 0.88387(16) 0.0228(5) Uani 1 1 d . . . . .
H44 H 0.361058 0.561007 0.910994 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3534(2) 0.5075(2) 0.80577(17) 0.0222(5) Uani 1 1 d . . . . .
H45 H 0.289850 0.570936 0.779269 0.027 Uiso 1 1 calc R U . . .
C46 C 0.40398(19) 0.42039(19) 0.76584(16) 0.0194(4) Uani 1 1 d . . . . .
H46 H 0.373387 0.425629 0.712636 0.023 Uiso 1 1 calc R U . . .
C47 C 0.63631(18) 0.27876(17) 0.68312(14) 0.0145(4) Uani 1 1 d . . . . .
C48 C 0.73698(18) 0.26035(18) 0.71101(15) 0.0166(4) Uani 1 1 d . . . . .
H48 H 0.767382 0.212573 0.766142 0.020 Uiso 1 1 calc R U . . .
C49 C 0.79398(19) 0.3088(2) 0.66166(16) 0.0195(4) Uani 1 1 d . . . . .
H49 H 0.862095 0.292924 0.682904 0.023 Uiso 1 1 calc R U . . .
C50 C 0.7509(2) 0.3809(2) 0.58079(16) 0.0219(5) Uani 1 1 d . . . . .
H50 H 0.789337 0.413996 0.546485 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6509(2) 0.4032(2) 0.55150(15) 0.0208(5) Uani 1 1 d . . . . .
H51 H 0.619998 0.453085 0.497200 0.025 Uiso 1 1 calc R U . . .
C52 C 0.59524(19) 0.35265(19) 0.60154(15) 0.0177(4) Uani 1 1 d . . . . .
H52 H 0.527316 0.368718 0.579728 0.021 Uiso 1 1 calc R U . . .
C53 C 0.48223(18) 0.21308(17) 0.69462(14) 0.0145(4) Uani 1 1 d . . . . .
C54 C 0.50310(19) 0.18680(19) 0.61360(15) 0.0179(4) Uani 1 1 d . . . . .
H54 H 0.564171 0.186720 0.584679 0.021 Uiso 1 1 calc R U . . .
C55 C 0.4376(2) 0.1605(2) 0.57319(16) 0.0225(5) Uani 1 1 d . . . . .
H55 H 0.454306 0.144295 0.517734 0.027 Uiso 1 1 calc R U . . .
C56 C 0.3487(2) 0.1583(2) 0.61417(17) 0.0242(5) Uani 1 1 d . . . . .
H56 H 0.304531 0.139734 0.587599 0.029 Uiso 1 1 calc R U . . .
C57 C 0.3253(2) 0.1837(2) 0.69491(17) 0.0230(5) Uani 1 1 d . . . . .
H57 H 0.264935 0.182169 0.723963 0.028 Uiso 1 1 calc R U . . .
C58 C 0.39027(19) 0.21141(19) 0.73346(15) 0.0185(4) Uani 1 1 d . . . . .
H58 H 0.371726 0.229893 0.788038 0.022 Uiso 1 1 calc R U . . .
C59 C 0.63951(18) 0.11032(17) 0.81115(14) 0.0141(4) Uani 1 1 d . . . . .
C60 C 0.73732(18) 0.03457(18) 0.78466(15) 0.0159(4) Uani 1 1 d . . . . .
H60 H 0.762484 0.056191 0.730108 0.019 Uiso 1 1 calc R U . . .
C61 C 0.79919(19) -0.07104(19) 0.83491(16) 0.0185(4) Uani 1 1 d . . . . .
H61 H 0.865750 -0.118939 0.815077 0.022 Uiso 1 1 calc R U . . .
C62 C 0.7630(2) -0.10598(19) 0.91422(16) 0.0203(5) Uani 1 1 d . . . . .
H62 H 0.804833 -0.177438 0.949134 0.024 Uiso 1 1 calc R U . . .
C63 C 0.6648(2) -0.03480(19) 0.94158(15) 0.0195(5) Uani 1 1 d . . . . .
H63 H 0.638306 -0.058448 0.994660 0.023 Uiso 1 1 calc R U . . .
C64 C 0.60490(19) 0.07151(18) 0.89126(14) 0.0165(4) Uani 1 1 d . . . . .
H64 H 0.538702 0.119151 0.911713 0.020 Uiso 1 1 calc R U . . .
B1 B 0.5644(2) 0.2316(2) 0.74725(15) 0.0137(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8720(16) . ?
Fe1 O2 1.8789(16) . ?
Fe1 N3 1.9481(19) . ?
Fe1 N4 1.9347(18) . ?
Fe1 N7 1.9525(19) . ?
Fe1 N8 1.9363(18) . ?
O1 C20 1.313(3) . ?
O2 C40 1.314(3) . ?
N1 N2 1.334(3) . ?
N1 C6 1.474(3) . ?
N1 C7 1.357(3) . ?
N2 N3 1.323(3) . ?
N3 C8 1.360(3) . ?
N4 C9 1.487(3) . ?
N4 C10 1.298(3) . ?
N5 N6 1.340(3) . ?
N5 C26 1.472(3) . ?
N5 C27 1.350(3) . ?
N6 N7 1.321(3) . ?
N7 C28 1.358(3) . ?
N8 C29 1.483(3) . ?
N8 C30 1.293(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C8 C9 1.490(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.438(3) . ?
C11 C12 1.456(3) . ?
C11 C20 1.414(3) . ?
C12 C13 1.420(3) . ?
C12 C17 1.427(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(3) . ?
C17 C18 1.421(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.362(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.429(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.372(3) . ?
C28 C29 1.493(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.440(3) . ?
C31 C32 1.458(3) . ?
C31 C40 1.410(3) . ?
C32 C33 1.419(3) . ?
C32 C37 1.424(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.408(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.416(3) . ?
C37 C38 1.428(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.359(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.441(3) . ?
C41 C42 1.409(3) . ?
C41 C46 1.409(3) . ?
C41 B1 1.637(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(3) . ?
C47 C52 1.411(3) . ?
C47 B1 1.647(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.402(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(3) . ?
C53 C58 1.410(3) . ?
C53 B1 1.643(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.405(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.405(3) . ?
C59 C64 1.411(3) . ?
C59 B1 1.650(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(3) . ?
C64 H64 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 95.03(7) . . ?
O1 Fe1 N3 172.35(7) . . ?
O1 Fe1 N4 93.42(7) . . ?
O1 Fe1 N7 90.31(7) . . ?
O1 Fe1 N8 86.71(7) . . ?
O2 Fe1 N3 91.10(7) . . ?
O2 Fe1 N4 88.67(7) . . ?
O2 Fe1 N7 172.36(7) . . ?
O2 Fe1 N8 92.36(7) . . ?
N3 Fe1 N7 84.05(8) . . ?
N4 Fe1 N3 82.12(8) . . ?
N4 Fe1 N7 96.47(8) . . ?
N4 Fe1 N8 178.95(8) . . ?
N8 Fe1 N3 97.64(8) . . ?
N8 Fe1 N7 82.48(8) . . ?
C20 O1 Fe1 127.44(14) . . ?
C40 O2 Fe1 127.54(14) . . ?
N2 N1 C6 118.94(19) . . ?
N2 N1 C7 112.55(19) . . ?
C7 N1 C6 128.3(2) . . ?
N3 N2 N1 104.84(17) . . ?
N2 N3 Fe1 131.56(14) . . ?
N2 N3 C8 111.33(18) . . ?
C8 N3 Fe1 116.44(15) . . ?
C9 N4 Fe1 117.29(14) . . ?
C10 N4 Fe1 126.07(16) . . ?
C10 N4 C9 116.60(18) . . ?
N6 N5 C26 121.55(19) . . ?
N6 N5 C27 112.56(18) . . ?
C27 N5 C26 125.8(2) . . ?
N7 N6 N5 104.91(17) . . ?
N6 N7 Fe1 132.90(15) . . ?
N6 N7 C28 110.87(18) . . ?
C28 N7 Fe1 115.91(14) . . ?
C29 N8 Fe1 116.94(14) . . ?
C30 N8 Fe1 126.37(15) . . ?
C30 N8 C29 116.48(18) . . ?
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 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.8(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.0(2) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.8(2) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 C6 114.5(2) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N1 C6 C5 111.12(19) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7 127.7 . . ?
N1 C7 C8 104.55(19) . . ?
C8 C7 H7 127.7 . . ?
N3 C8 C7 106.73(19) . . ?
N3 C8 C9 116.7(2) . . ?
C7 C8 C9 136.5(2) . . ?
N4 C9 C8 107.05(18) . . ?
N4 C9 H9A 110.3 . . ?
N4 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
N4 C10 H10 117.2 . . ?
N4 C10 C11 125.6(2) . . ?
C11 C10 H10 117.2 . . ?
C10 C11 C12 119.6(2) . . ?
C20 C11 C10 121.10(19) . . ?
C20 C11 C12 119.3(2) . . ?
C13 C12 C11 123.5(2) . . ?
C13 C12 C17 117.1(2) . . ?
C17 C12 C11 119.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 C12 119.1(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
O1 C20 C11 125.9(2) . . ?
O1 C20 C19 114.9(2) . . ?
C11 C20 C19 119.2(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.3(3) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.6(2) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.3(2) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 C24 114.9(2) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
N5 C26 C25 111.68(19) . . ?
N5 C26 H26A 109.3 . . ?
N5 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N5 C27 H27 127.8 . . ?
N5 C27 C28 104.34(19) . . ?
C28 C27 H27 127.8 . . ?
N7 C28 C27 107.31(19) . . ?
N7 C28 C29 117.12(19) . . ?
C27 C28 C29 135.5(2) . . ?
N8 C29 C28 107.41(18) . . ?
N8 C29 H29A 110.2 . . ?
N8 C29 H29B 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N8 C30 H30 117.4 . . ?
N8 C30 C31 125.23(19) . . ?
C31 C30 H30 117.4 . . ?
C30 C31 C32 119.19(19) . . ?
C40 C31 C30 120.85(19) . . ?
C40 C31 C32 119.91(19) . . ?
C33 C32 C31 123.4(2) . . ?
C33 C32 C37 117.3(2) . . ?
C37 C32 C31 119.28(19) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C38 118.7(2) . . ?
C36 C37 C32 120.4(2) . . ?
C36 C37 C38 120.8(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.1(2) . . ?
C40 C39 H39 119.4 . . ?
O2 C40 C31 125.7(2) . . ?
O2 C40 C39 115.46(19) . . ?
C31 C40 C39 118.78(19) . . ?
C42 C41 C46 115.8(2) . . ?
C42 C41 B1 123.1(2) . . ?
C46 C41 B1 120.62(19) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.1(2) . . ?
C45 C46 H46 118.9 . . ?
C48 C47 C52 115.1(2) . . ?
C48 C47 B1 122.05(19) . . ?
C52 C47 B1 122.3(2) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.2(2) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.9(2) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.5(2) . . ?
C51 C52 H52 118.8 . . ?
C54 C53 C58 115.2(2) . . ?
C54 C53 B1 123.4(2) . . ?
C58 C53 B1 121.04(19) . . ?
C53 C54 H54 118.6 . . ?
C53 C54 C55 122.9(2) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(2) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(2) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.7(2) . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C64 115.5(2) . . ?
C60 C59 B1 121.64(19) . . ?
C64 C59 B1 122.5(2) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 C59 123.0(2) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(2) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.1(2) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 H64 118.9 . . ?
C63 C64 C59 122.2(2) . . ?
C63 C64 H64 118.9 . . ?
C41 B1 C47 103.04(17) . . ?
C41 B1 C53 111.63(18) . . ?
C41 B1 C59 112.45(17) . . ?
C47 B1 C59 112.54(18) . . ?
C53 B1 C47 113.71(17) . . ?
C53 B1 C59 103.77(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 O1 C20 C11 -1.6(3) . . . . ?
Fe1 O1 C20 C19 179.16(15) . . . . ?
Fe1 O2 C40 C31 -3.3(3) . . . . ?
Fe1 O2 C40 C39 177.84(14) . . . . ?
Fe1 N3 C8 C7 172.38(15) . . . . ?
Fe1 N3 C8 C9 -6.3(3) . . . . ?
Fe1 N4 C9 C8 -4.7(2) . . . . ?
Fe1 N4 C10 C11 3.9(3) . . . . ?
Fe1 N7 C28 C27 174.81(15) . . . . ?
Fe1 N7 C28 C29 -3.1(3) . . . . ?
Fe1 N8 C29 C28 2.3(2) . . . . ?
Fe1 N8 C30 C31 9.1(3) . . . . ?
O1 Fe1 O2 C40 -75.43(18) . . . . ?
O2 Fe1 O1 C20 -83.21(18) . . . . ?
N1 N2 N3 Fe1 -170.74(16) . . . . ?
N1 N2 N3 C8 -0.6(2) . . . . ?
N1 C7 C8 N3 -0.4(2) . . . . ?
N1 C7 C8 C9 177.9(3) . . . . ?
N2 N1 C6 C5 -89.5(3) . . . . ?
N2 N1 C7 C8 0.0(3) . . . . ?
N2 N3 C8 C7 0.6(3) . . . . ?
N2 N3 C8 C9 -178.01(19) . . . . ?
N3 Fe1 O2 C40 109.17(18) . . . . ?
N3 C8 C9 N4 6.9(3) . . . . ?
N4 Fe1 O1 C20 5.76(18) . . . . ?
N4 Fe1 O2 C40 -168.74(18) . . . . ?
N4 C10 C11 C12 -176.5(2) . . . . ?
N4 C10 C11 C20 2.6(3) . . . . ?
N5 N6 N7 Fe1 -173.50(16) . . . . ?
N5 N6 N7 C28 -0.5(2) . . . . ?
N5 C27 C28 N7 -0.3(2) . . . . ?
N5 C27 C28 C29 177.0(3) . . . . ?
N6 N5 C26 C25 -99.7(2) . . . . ?
N6 N5 C27 C28 0.0(3) . . . . ?
N6 N7 C28 C27 0.5(3) . . . . ?
N6 N7 C28 C29 -177.4(2) . . . . ?
N7 Fe1 O1 C20 102.26(18) . . . . ?
N7 C28 C29 N8 0.5(3) . . . . ?
N8 Fe1 O1 C20 -175.29(18) . . . . ?
N8 Fe1 O2 C40 11.47(18) . . . . ?
N8 C30 C31 C32 -178.6(2) . . . . ?
N8 C30 C31 C40 3.8(3) . . . . ?
C1 C2 C3 C4 171.9(3) . . . . ?
C2 C3 C4 C5 70.6(3) . . . . ?
C3 C4 C5 C6 65.4(3) . . . . ?
C4 C5 C6 N1 58.3(3) . . . . ?
C6 N1 N2 N3 175.14(19) . . . . ?
C6 N1 C7 C8 -174.2(2) . . . . ?
C7 N1 N2 N3 0.4(2) . . . . ?
C7 N1 C6 C5 84.3(3) . . . . ?
C7 C8 C9 N4 -171.3(3) . . . . ?
C9 N4 C10 C11 -178.2(2) . . . . ?
C10 N4 C9 C8 177.17(19) . . . . ?
C10 C11 C12 C13 3.6(3) . . . . ?
C10 C11 C12 C17 -178.3(2) . . . . ?
C10 C11 C20 O1 -3.9(3) . . . . ?
C10 C11 C20 C19 175.3(2) . . . . ?
C11 C12 C13 C14 177.4(2) . . . . ?
C11 C12 C17 C16 -177.5(2) . . . . ?
C11 C12 C17 C18 2.0(3) . . . . ?
C12 C11 C20 O1 175.2(2) . . . . ?
C12 C11 C20 C19 -5.6(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C17 C18 C19 -3.5(3) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
C13 C12 C17 C18 -179.8(2) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C15 C16 C17 C18 -179.7(2) . . . . ?
C16 C17 C18 C19 176.0(2) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 O1 -176.5(2) . . . . ?
C18 C19 C20 C11 4.2(3) . . . . ?
C20 C11 C12 C13 -175.6(2) . . . . ?
C20 C11 C12 C17 2.5(3) . . . . ?
C21 C22 C23 C24 -177.0(3) . . . . ?
C22 C23 C24 C25 -174.9(2) . . . . ?
C23 C24 C25 C26 174.6(2) . . . . ?
C24 C25 C26 N5 75.3(3) . . . . ?
C26 N5 N6 N7 177.57(19) . . . . ?
C26 N5 C27 C28 -177.1(2) . . . . ?
C27 N5 N6 N7 0.3(2) . . . . ?
C27 N5 C26 C25 77.2(3) . . . . ?
C27 C28 C29 N8 -176.6(3) . . . . ?
C29 N8 C30 C31 -176.3(2) . . . . ?
C30 N8 C29 C28 -172.80(19) . . . . ?
C30 C31 C32 C33 8.8(3) . . . . ?
C30 C31 C32 C37 -173.39(19) . . . . ?
C30 C31 C40 O2 -7.0(3) . . . . ?
C30 C31 C40 C39 171.76(19) . . . . ?
C31 C32 C33 C34 176.3(2) . . . . ?
C31 C32 C37 C36 -177.9(2) . . . . ?
C31 C32 C37 C38 -0.3(3) . . . . ?
C32 C31 C40 O2 175.33(19) . . . . ?
C32 C31 C40 C39 -5.9(3) . . . . ?
C32 C33 C34 C35 1.9(4) . . . . ?
C32 C37 C38 C39 -2.0(3) . . . . ?
C33 C32 C37 C36 0.0(3) . . . . ?
C33 C32 C37 C38 177.6(2) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C32 1.3(3) . . . . ?
C35 C36 C37 C38 -176.3(2) . . . . ?
C36 C37 C38 C39 175.6(2) . . . . ?
C37 C32 C33 C34 -1.6(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 O2 -177.5(2) . . . . ?
C38 C39 C40 C31 3.6(3) . . . . ?
C40 C31 C32 C33 -173.5(2) . . . . ?
C40 C31 C32 C37 4.3(3) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
C42 C41 C46 C45 0.3(3) . . . . ?
C42 C41 B1 C47 -89.5(2) . . . . ?
C42 C41 B1 C53 148.1(2) . . . . ?
C42 C41 B1 C59 32.0(3) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C46 C41 C42 C43 0.9(3) . . . . ?
C46 C41 B1 C47 82.2(2) . . . . ?
C46 C41 B1 C53 -40.2(3) . . . . ?
C46 C41 B1 C59 -156.3(2) . . . . ?
C47 C48 C49 C50 1.0(4) . . . . ?
C48 C47 C52 C51 0.6(3) . . . . ?
C48 C47 B1 C41 84.7(2) . . . . ?
C48 C47 B1 C53 -154.3(2) . . . . ?
C48 C47 B1 C59 -36.6(3) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C50 C51 C52 C47 0.7(4) . . . . ?
C52 C47 C48 C49 -1.4(3) . . . . ?
C52 C47 B1 C41 -86.1(2) . . . . ?
C52 C47 B1 C53 34.9(3) . . . . ?
C52 C47 B1 C59 152.5(2) . . . . ?
C53 C54 C55 C56 -1.0(4) . . . . ?
C54 C53 C58 C57 1.1(3) . . . . ?
C54 C53 B1 C41 145.9(2) . . . . ?
C54 C53 B1 C47 29.8(3) . . . . ?
C54 C53 B1 C59 -92.8(2) . . . . ?
C54 C55 C56 C57 0.8(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C56 C57 C58 C53 -1.3(4) . . . . ?
C58 C53 C54 C55 0.0(3) . . . . ?
C58 C53 B1 C41 -41.0(3) . . . . ?
C58 C53 B1 C47 -157.1(2) . . . . ?
C58 C53 B1 C59 80.3(2) . . . . ?
C59 C60 C61 C62 1.6(4) . . . . ?
C60 C59 C64 C63 0.9(3) . . . . ?
C60 C59 B1 C41 -147.6(2) . . . . ?
C60 C59 B1 C47 -31.7(3) . . . . ?
C60 C59 B1 C53 91.7(2) . . . . ?
C60 C61 C62 C63 0.6(3) . . . . ?
C61 C62 C63 C64 -1.9(4) . . . . ?
C62 C63 C64 C59 1.1(4) . . . . ?
C64 C59 C60 C61 -2.3(3) . . . . ?
C64 C59 B1 C41 39.5(3) . . . . ?
C64 C59 B1 C47 155.3(2) . . . . ?
C64 C59 B1 C53 -81.3(2) . . . . ?
B1 C41 C42 C43 173.0(2) . . . . ?
B1 C41 C46 C45 -172.0(2) . . . . ?
B1 C47 C48 C49 -172.9(2) . . . . ?
B1 C47 C52 C51 172.0(2) . . . . ?
B1 C53 C54 C55 173.5(2) . . . . ?
B1 C53 C58 C57 -172.5(2) . . . . ?
B1 C59 C60 C61 -175.8(2) . . . . ?
B1 C59 C64 C63 174.3(2) . . . . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_296K
_database_code_depnum_ccdc_archive 'CCDC 2331991'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.8678(6)
_cell_length_b                   24.8747(9)
_cell_length_c                   16.3510(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.187(4)
_cell_angle_gamma                90
_cell_volume                     5807.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.1900
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.247
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25309
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193975000
_diffrn_orient_matrix_UB_12      -0.0255921000
_diffrn_orient_matrix_UB_13      0.0137555000
_diffrn_orient_matrix_UB_21      -0.0435920000
_diffrn_orient_matrix_UB_22      -0.0122589000
_diffrn_orient_matrix_UB_23      -0.0202806000
_diffrn_orient_matrix_UB_31      0.0138239000
_diffrn_orient_matrix_UB_32      -0.0027404000
_diffrn_orient_matrix_UB_33      -0.0379603000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             8018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.046
_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)+(0.0822P)²+1.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1A-C2A
 1.53 with sigma of 0.02
 C1B-C2B
 1.53 with sigma of 0.02
 C2A-C3A
 1.53 with sigma of 0.02
 C2B-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
  C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
4.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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 0.500000 0.16255(2) 0.750000 0.04859(11) Uani 1 2 d S T P . .
O1 O 0.40691(9) 0.11235(5) 0.69325(8) 0.0630(3) Uani 1 1 d . . . . .
N1 N 0.68519(14) 0.29207(8) 0.81645(14) 0.0893(6) Uani 1 1 d . . . . .
N2 N 0.62786(13) 0.25776(8) 0.83940(12) 0.0797(5) Uani 1 1 d . . . . .
N3 N 0.59758(11) 0.22547(6) 0.77367(9) 0.0610(3) Uani 1 1 d . . . . .
N4 N 0.53832(11) 0.16710(5) 0.63678(9) 0.0558(3) Uani 1 1 d . . . . .
C1A C 0.4258(13) 0.5022(7) 0.8529(16) 0.58(2) Uani 0.653(5) 1 d D . . A 1
H1AA H 0.366124 0.507391 0.863744 0.877 Uiso 0.653(5) 1 calc R . . A 1
H1AB H 0.468176 0.529923 0.880924 0.877 Uiso 0.653(5) 1 calc R . . A 1
H1AC H 0.418216 0.503758 0.792731 0.877 Uiso 0.653(5) 1 calc R . . A 1
C1B C 0.481(3) 0.4322(16) 1.086(3) 0.58(2) Uani 0.347(5) 1 d D . . A 2
H1BA H 0.431443 0.420335 1.108193 0.877 Uiso 0.347(5) 1 calc R . . A 2
H1BB H 0.540070 0.427901 1.127869 0.877 Uiso 0.347(5) 1 calc R . . A 2
H1BC H 0.471937 0.469415 1.069808 0.877 Uiso 0.347(5) 1 calc R . . A 2
C2A C 0.4669(7) 0.4450(6) 0.8885(11) 0.351(10) Uani 0.653(5) 1 d D . . A 1
H2AA H 0.476592 0.442402 0.949545 0.422 Uiso 0.653(5) 1 calc R . . A 1
H2AB H 0.426169 0.415995 0.860537 0.422 Uiso 0.653(5) 1 calc R . . A 1
C2B C 0.4807(14) 0.3990(13) 1.0078(19) 0.351(10) Uani 0.347(5) 1 d D . . A 2
H2BA H 0.418369 0.402977 0.969183 0.422 Uiso 0.347(5) 1 calc R . . A 2
H2BB H 0.485768 0.361910 1.026618 0.422 Uiso 0.347(5) 1 calc R . . A 2
C3A C 0.5577(8) 0.4443(4) 0.8663(8) 0.264(7) Uani 0.653(5) 1 d D . . A 1
H3AA H 0.604115 0.466582 0.904992 0.317 Uiso 0.653(5) 1 calc R . . A 1
H3AB H 0.549744 0.456614 0.808387 0.317 Uiso 0.653(5) 1 calc R . . A 1
C3B C 0.5501(15) 0.4049(10) 0.9508(12) 0.264(7) Uani 0.347(5) 1 d D . . A 2
H3BA H 0.538140 0.442152 0.933571 0.317 Uiso 0.347(5) 1 calc R . . A 2
H3BB H 0.609004 0.406128 0.995266 0.317 Uiso 0.347(5) 1 calc R . . A 2
C4 C 0.5860(5) 0.3842(2) 0.8760(4) 0.211(3) Uani 1 1 d D . . . .
H4AA H 0.588878 0.370977 0.932548 0.253 Uiso 0.653(5) 1 calc R . . A 1
H4AB H 0.542519 0.362174 0.833995 0.253 Uiso 0.653(5) 1 calc R . . A 1
H4BC H 0.567804 0.346581 0.870532 0.253 Uiso 0.347(5) 1 calc R . . A 2
H4BD H 0.545867 0.401790 0.826193 0.253 Uiso 0.347(5) 1 calc R . . A 2
C5 C 0.6761(4) 0.3848(2) 0.8620(5) 0.228(3) Uani 1 1 d D . . . .
H5A H 0.713081 0.412014 0.898960 0.273 Uiso 1 1 calc R . . . .
H5B H 0.668473 0.396405 0.803853 0.273 Uiso 1 1 calc R . . . .
C6 C 0.7310(3) 0.33513(14) 0.8751(3) 0.1313(13) Uani 1 1 d D . . . .
H6A H 0.740480 0.323035 0.933249 0.158 Uiso 1 1 calc R . . . .
H6B H 0.792022 0.342406 0.866931 0.158 Uiso 1 1 calc R . . . .
C7 C 0.69078(17) 0.28258(9) 0.73764(16) 0.0857(6) Uani 1 1 d . . . . .
H7 H 0.725657 0.301461 0.707980 0.103 Uiso 1 1 calc R . . . .
C8 C 0.63446(14) 0.23934(8) 0.71008(13) 0.0661(4) Uani 1 1 d . . . . .
C9 C 0.60947(18) 0.20746(10) 0.63119(14) 0.0855(7) Uani 1 1 d . . . . .
H9A H 0.664650 0.189590 0.623777 0.103 Uiso 1 1 calc R . . . .
H9B H 0.584604 0.230798 0.582610 0.103 Uiso 1 1 calc R . . . .
C10 C 0.50858(13) 0.13598(7) 0.57142(10) 0.0562(4) Uani 1 1 d . . . . .
H10 H 0.535163 0.141068 0.526807 0.067 Uiso 1 1 calc R . . . .
C11 C 0.43947(12) 0.09468(6) 0.56015(10) 0.0547(4) Uani 1 1 d . . . . .
C12 C 0.42041(14) 0.06043(7) 0.48559(10) 0.0639(4) Uani 1 1 d . . . . .
C13 C 0.47144(18) 0.06307(8) 0.42410(11) 0.0783(6) Uani 1 1 d . . . . .
H13 H 0.518039 0.088842 0.429424 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4524(2) 0.02778(10) 0.35676(14) 0.0989(9) Uani 1 1 d . . . . .
H14 H 0.486923 0.030063 0.317411 0.119 Uiso 1 1 calc R . . . .
C15 C 0.3827(3) -0.01140(11) 0.34564(15) 0.1088(11) Uani 1 1 d . . . . .
H15 H 0.371069 -0.034854 0.299568 0.131 Uiso 1 1 calc R . . . .
C16 C 0.3325(2) -0.01475(10) 0.40283(16) 0.1009(9) Uani 1 1 d . . . . .
H16 H 0.285740 -0.040595 0.395392 0.121 Uiso 1 1 calc R . . . .
C17 C 0.34977(17) 0.02049(8) 0.47428(12) 0.0772(6) Uani 1 1 d . . . . .
C18 C 0.29847(17) 0.01599(9) 0.53548(14) 0.0823(6) Uani 1 1 d . . . . .
H18 H 0.250654 -0.009292 0.526908 0.099 Uiso 1 1 calc R . . . .
C19 C 0.31698(15) 0.04721(9) 0.60547(13) 0.0737(5) Uani 1 1 d . . . . .
H19 H 0.281617 0.043310 0.643901 0.088 Uiso 1 1 calc R . . . .
C20 C 0.39013(12) 0.08616(7) 0.62137(10) 0.0569(4) Uani 1 1 d . . . . .
C21 C 0.94187(15) 0.23516(8) 0.80157(14) 0.0717(5) Uani 1 1 d . . . . .
C22 C 0.92699(17) 0.25040(11) 0.87847(16) 0.0882(7) Uani 1 1 d . . . . .
H22 H 0.956106 0.281436 0.904807 0.106 Uiso 1 1 calc R . . . .
C23 C 0.8708(2) 0.22164(16) 0.9180(2) 0.1266(12) Uani 1 1 d . . . . .
H23 H 0.864054 0.232894 0.970196 0.152 Uiso 1 1 calc R . . . .
C24 C 0.8253(3) 0.17627(18) 0.8791(3) 0.1404(15) Uani 1 1 d . . . . .
H24 H 0.786977 0.156750 0.904560 0.169 Uiso 1 1 calc R . . . .
C25 C 0.8367(3) 0.16054(13) 0.8043(3) 0.1318(14) Uani 1 1 d . . . . .
H25 H 0.805050 0.130273 0.777469 0.158 Uiso 1 1 calc R . . . .
C26 C 0.8952(2) 0.18881(10) 0.76565(19) 0.1011(8) Uani 1 1 d . . . . .
H26 H 0.903085 0.176213 0.714538 0.121 Uiso 1 1 calc R . . . .
C27 C 0.91814(12) 0.30878(7) 0.68612(10) 0.0546(4) Uani 1 1 d . . . . .
C28 C 0.88992(13) 0.35848(7) 0.71146(12) 0.0615(4) Uani 1 1 d . . . . .
H28 H 0.922104 0.372286 0.764388 0.074 Uiso 1 1 calc R . . . .
C29 C 0.81586(15) 0.38775(8) 0.66053(15) 0.0756(5) Uani 1 1 d . . . . .
H29 H 0.799893 0.420625 0.679723 0.091 Uiso 1 1 calc R . . . .
C30 C 0.76591(16) 0.36886(10) 0.58229(15) 0.0831(6) Uani 1 1 d . . . . .
H30 H 0.716743 0.388726 0.547952 0.100 Uiso 1 1 calc R . . . .
C31 C 0.79038(15) 0.31945(10) 0.55553(13) 0.0775(5) Uani 1 1 d . . . . .
H31 H 0.756791 0.305631 0.503052 0.093 Uiso 1 1 calc R . . . .
C32 C 0.86421(14) 0.29076(8) 0.60635(12) 0.0672(4) Uani 1 1 d . . . . .
H32 H 0.879008 0.257748 0.586717 0.081 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27224(11) 0.750000 0.0578(6) Uani 1 2 d S T P . .


_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 O1 1.9025(13) . ?
Fe1 O1 1.9026(13) 2_656 ?
Fe1 N3 2.0955(15) . ?
Fe1 N3 2.0956(15) 2_656 ?
Fe1 N4 2.0862(13) . ?
Fe1 N4 2.0862(13) 2_656 ?
O1 C20 1.306(2) . ?
N1 N2 1.332(2) . ?
N1 C6 1.472(3) . ?
N1 C7 1.335(3) . ?
N2 N3 1.316(2) . ?
N3 C8 1.349(2) . ?
N4 C9 1.480(2) . ?
N4 C10 1.294(2) . ?
C1A C2A 1.594(15) . ?
C1B C2B 1.514(19) . ?
C2A C3A 1.493(13) . ?
C2B C3B 1.577(18) . ?
C3A C4 1.550(10) . ?
C3B C4 1.553(15) . ?
C4 C5 1.422(7) . ?
C5 C6 1.463(6) . ?
C7 C8 1.360(3) . ?
C8 C9 1.471(3) . ?
C10 C11 1.428(2) . ?
C11 C12 1.449(2) . ?
C11 C20 1.412(2) . ?
C12 C13 1.420(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.397(4) . ?
C15 C16 1.352(5) . ?
C16 C17 1.426(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.346(3) . ?
C19 C20 1.425(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.389(3) . ?
C21 B1 1.648(2) . ?
C22 C23 1.388(3) . ?
C23 C24 1.377(5) . ?
C24 C25 1.340(6) . ?
C25 C26 1.399(4) . ?
C27 C28 1.405(2) . ?
C27 C32 1.401(2) . ?
C27 B1 1.640(2) . ?
C28 C29 1.387(3) . ?
C29 C30 1.371(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.377(3) . ?

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
O1 Fe1 O1 97.96(8) . 2_656 ?
O1 Fe1 N3 162.24(5) . . ?
O1 Fe1 N3 91.61(6) . 2_656 ?
O1 Fe1 N3 162.24(5) 2_656 2_656 ?
O1 Fe1 N3 91.61(6) 2_656 . ?
O1 Fe1 N4 86.81(5) . . ?
O1 Fe1 N4 97.29(5) 2_656 . ?
O1 Fe1 N4 97.29(5) . 2_656 ?
O1 Fe1 N4 86.81(5) 2_656 2_656 ?
N3 Fe1 N3 83.36(9) . 2_656 ?
N4 Fe1 N3 77.12(5) 2_656 2_656 ?
N4 Fe1 N3 98.16(6) 2_656 . ?
N4 Fe1 N3 77.12(5) . . ?
N4 Fe1 N3 98.16(6) . 2_656 ?
N4 Fe1 N4 173.78(8) . 2_656 ?
C20 O1 Fe1 134.19(11) . . ?
N2 N1 C6 120.0(2) . . ?
N2 N1 C7 112.05(17) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.14(16) . . ?
N2 N3 Fe1 131.92(12) . . ?
N2 N3 C8 110.69(15) . . ?
C8 N3 Fe1 117.26(12) . . ?
C9 N4 Fe1 117.93(11) . . ?
C10 N4 Fe1 125.86(11) . . ?
C10 N4 C9 116.13(14) . . ?
C3A C2A C1A 101.7(12) . . ?
C1B C2B C3B 127(3) . . ?
C2A C3A C4 102.9(11) . . ?
C4 C3B C2B 149(2) . . ?
C5 C4 C3A 102.3(7) . . ?
C5 C4 C3B 132.0(10) . . ?
C4 C5 C6 118.7(5) . . ?
C5 C6 N1 112.4(3) . . ?
N1 C7 C8 105.15(18) . . ?
N3 C8 C7 106.97(18) . . ?
N3 C8 C9 118.72(16) . . ?
C7 C8 C9 134.31(18) . . ?
C8 C9 N4 108.77(14) . . ?
N4 C10 C11 127.22(14) . . ?
C10 C11 C12 119.76(15) . . ?
C20 C11 C10 120.91(15) . . ?
C20 C11 C12 119.32(17) . . ?
C13 C12 C11 123.42(19) . . ?
C17 C12 C11 119.01(18) . . ?
C17 C12 C13 117.52(18) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 C15 122.0(3) . . ?
C16 C15 C14 119.0(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.6(2) . . ?
C12 C17 C18 119.07(18) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 123.82(16) . . ?
O1 C20 C19 116.62(16) . . ?
C11 C20 C19 119.57(17) . . ?
C22 C21 B1 123.31(19) . . ?
C26 C21 C22 115.0(2) . . ?
C26 C21 B1 121.3(2) . . ?
C23 C22 C21 123.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 121.2(3) . . ?
C21 C26 C25 121.8(3) . . ?
C28 C27 B1 121.97(15) . . ?
C32 C27 C28 114.58(17) . . ?
C32 C27 B1 123.10(16) . . ?
C29 C28 C27 122.49(18) . . ?
C30 C29 C28 120.9(2) . . ?
C29 C30 C31 118.5(2) . . ?
C32 C31 C30 120.3(2) . . ?
C31 C32 C27 123.30(19) . . ?
C21 B1 C21 111.9(2) 2_756 . ?
C27 B1 C21 112.72(9) . 2_756 ?
C27 B1 C21 112.72(9) 2_756 . ?
C27 B1 C21 103.54(9) 2_756 2_756 ?
C27 B1 C21 103.54(9) . . ?
C27 B1 C27 112.69(19) 2_756 . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_175K
_database_code_depnum_ccdc_archive 'CCDC 2331988'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.2646(3)
_cell_length_b                   14.5053(3)
_cell_length_c                   15.9520(2)
_cell_angle_alpha                75.861(2)
_cell_angle_beta                 84.957(2)
_cell_angle_gamma                60.854(2)
_cell_volume                     2793.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16783
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      30.6430
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24767
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.799
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      175(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   20.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245336000
_diffrn_orient_matrix_UB_12      -0.0329499000
_diffrn_orient_matrix_UB_13      0.0026633000
_diffrn_orient_matrix_UB_21      0.0511977000
_diffrn_orient_matrix_UB_22      -0.0470222000
_diffrn_orient_matrix_UB_23      0.0073503000
_diffrn_orient_matrix_UB_31      -0.0047566000
_diffrn_orient_matrix_UB_32      -0.0039402000
_diffrn_orient_matrix_UB_33      0.0452137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12470
_reflns_number_total             14789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         14789
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.156
_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)+(0.0529P)²+4.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.53 with sigma of 0.02
 C2-C3
 1.53 with sigma of 0.02
 C3-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
 C21-C22
 1.53 with sigma of 0.02
 C22-C23A
 1.53 with sigma of 0.02
 C22-C23B
 1.53 with sigma of 0.02
 C23A-C24A
 1.53 with sigma of 0.02
 C23B-C24B
 1.53 with sigma of 0.02
 C24A-C25A
 1.53 with sigma of 0.02
 C24B-C25B
 1.53 with sigma of 0.02
 C25A-C26
 1.53 with sigma of 0.02
 C25B-C26
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
3. Others
 Sof(H22C)=Sof(H22D)=Sof(H26C)=Sof(H26D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(H26A)=Sof(H26B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B),
 C22(H22A,H22B), C22(H22C,H22D), C26(H26A,H26B), C26(H26C,H26D), C29(H29A,H29B),
  C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C23B(H23C,H23D), C24B(H24C,
 H24D), C25B(H25C,H25D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34470(3) 0.83193(3) 0.74934(2) 0.01952(9) Uani 1 1 d . . . . .
O1 O 0.23766(14) 0.97541(14) 0.70906(11) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.24863(14) 0.77900(14) 0.79077(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.60872(19) 0.54109(18) 0.82349(15) 0.0333(5) Uani 1 1 d . . . . .
N2 N 0.53474(18) 0.63235(18) 0.84479(14) 0.0280(4) Uani 1 1 d . . . . .
N3 N 0.46636(17) 0.68569(17) 0.77742(13) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.34554(16) 0.79260(17) 0.64136(13) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.58403(18) 0.90427(19) 0.67459(15) 0.0299(5) Uani 1 1 d . . . . .
N6 N 0.51550(18) 0.87488(18) 0.65289(14) 0.0278(4) Uani 1 1 d . . . . .
N7 N 0.45498(16) 0.87606(16) 0.72064(13) 0.0225(4) Uani 1 1 d . . . . .
N8 N 0.34679(15) 0.87070(16) 0.85695(12) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.8240(8) 0.6160(7) 1.0964(5) 0.154(4) Uani 1 1 d D . . . .
H1A H 0.820676 0.686942 1.086185 0.231 Uiso 1 1 calc R U . . .
H1B H 0.883915 0.562395 1.137055 0.231 Uiso 1 1 calc R U . . .
H1C H 0.756573 0.620985 1.120722 0.231 Uiso 1 1 calc R U . . .
C2 C 0.8404(5) 0.5817(6) 1.0123(4) 0.105(2) Uani 1 1 d D . . . .
H2A H 0.897074 0.595913 0.981517 0.126 Uiso 1 1 calc R U . . .
H2B H 0.867949 0.502342 1.025702 0.126 Uiso 1 1 calc R U . . .
C3 C 0.7450(4) 0.6342(4) 0.9520(4) 0.0867(16) Uani 1 1 d D . . . .
H3A H 0.712671 0.713956 0.942506 0.104 Uiso 1 1 calc R U . . .
H3B H 0.690949 0.613563 0.979694 0.104 Uiso 1 1 calc R U . . .
C4 C 0.7693(4) 0.6048(4) 0.8659(3) 0.0741(13) Uani 1 1 d D . . . .
H4A H 0.830684 0.616049 0.842996 0.089 Uiso 1 1 calc R U . . .
H4B H 0.706654 0.657196 0.826235 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7954(3) 0.4927(3) 0.8609(2) 0.0575(10) Uani 1 1 d D . . . .
H5A H 0.857102 0.439432 0.901215 0.069 Uiso 1 1 calc R U . . .
H5B H 0.818445 0.483782 0.801675 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7033(3) 0.4653(3) 0.8821(2) 0.0473(8) Uani 1 1 d D . . . .
H6A H 0.728106 0.390305 0.876893 0.057 Uiso 1 1 calc R U . . .
H6B H 0.682733 0.468952 0.942624 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5887(2) 0.5355(2) 0.74413(18) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.629859 0.478642 0.715316 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4961(2) 0.6299(2) 0.71439(16) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.4277(2) 0.6820(2) 0.63399(18) 0.0348(6) Uani 1 1 d . . . . .
H9A H 0.471616 0.685933 0.583020 0.042 Uiso 1 1 calc R U . . .
H9B H 0.392690 0.639581 0.627234 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2787(2) 0.8535(2) 0.57613(15) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.285461 0.822576 0.528364 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1954(2) 0.9631(2) 0.56948(15) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.1221(2) 1.0188(3) 0.49370(16) 0.0325(6) Uani 1 1 d . . . . .
C13 C 0.1245(2) 0.9688(3) 0.42709(17) 0.0398(7) Uani 1 1 d . . . . .
H13 H 0.178415 0.896042 0.429321 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0496(3) 1.0243(4) 0.35865(18) 0.0511(10) Uani 1 1 d . . . . .
H14 H 0.052622 0.988852 0.314868 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0304(3) 1.1317(4) 0.3531(2) 0.0552(10) Uani 1 1 d . . . . .
H15 H -0.081768 1.168636 0.306150 0.066 Uiso 1 1 calc R U . . .
C16 C -0.0343(3) 1.1830(3) 0.4155(2) 0.0500(9) Uani 1 1 d . . . . .
H16 H -0.088167 1.256264 0.411179 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0413(2) 1.1286(3) 0.48704(18) 0.0385(7) Uani 1 1 d . . . . .
C18 C 0.0359(2) 1.1821(3) 0.55253(19) 0.0400(7) Uani 1 1 d . . . . .
H18 H -0.015992 1.256393 0.546308 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1027(2) 1.1299(2) 0.62345(18) 0.0335(6) Uani 1 1 d . . . . .
H19 H 0.097007 1.168145 0.665911 0.040 Uiso 1 1 calc R U . . .
C20 C 0.18251(19) 1.0173(2) 0.63558(15) 0.0252(5) Uani 1 1 d . . . . .
C21 C 1.0431(8) 0.4212(7) 0.6452(8) 0.206(5) Uani 1 1 d D . . . .
H21A H 1.092254 0.451740 0.633369 0.309 Uiso 1 1 calc R U . . .
H21B H 1.063699 0.365722 0.612235 0.309 Uiso 1 1 calc R U . . .
H21C H 1.047023 0.388406 0.707149 0.309 Uiso 1 1 calc R U . . .
C22 C 0.9239(7) 0.5150(6) 0.6174(5) 0.134(3) Uani 1 1 d D . . . .
H22A H 0.912165 0.531005 0.554031 0.161 Uiso 0.742(5) 1 calc R U P A 1
H22B H 0.871699 0.492247 0.646375 0.161 Uiso 0.742(5) 1 calc R U P A 1
H22C H 0.916461 0.534771 0.553444 0.161 Uiso 0.258(5) 1 calc R U P A 2
H22D H 0.873809 0.486363 0.639657 0.161 Uiso 0.258(5) 1 calc R U P A 2
C26 C 0.6676(3) 0.9085(3) 0.6156(2) 0.0435(7) Uani 1 1 d D . . . .
H26A H 0.672875 0.974272 0.614691 0.052 Uiso 0.742(5) 1 calc R U P A 1
H26B H 0.648526 0.912216 0.556221 0.052 Uiso 0.742(5) 1 calc R U P A 1
H26C H 0.707466 0.934203 0.642789 0.052 Uiso 0.258(5) 1 calc R U P A 2
H26D H 0.631459 0.963914 0.562067 0.052 Uiso 0.258(5) 1 calc R U P A 2
C27 C 0.5687(2) 0.9235(2) 0.75459(18) 0.0307(5) Uani 1 1 d . . . . .
H27 H 0.607127 0.945246 0.783781 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4849(2) 0.9046(2) 0.78428(16) 0.0258(5) Uani 1 1 d . . . . .
C29 C 0.4262(2) 0.9059(3) 0.86620(18) 0.0354(6) Uani 1 1 d . . . . .
H29A H 0.476973 0.855969 0.915576 0.043 Uiso 1 1 calc R U . . .
H29B H 0.389267 0.979914 0.876758 0.043 Uiso 1 1 calc R U . . .
C30 C 0.28198(19) 0.87406(19) 0.91927(15) 0.0232(4) Uani 1 1 d . . . . .
H30 H 0.287116 0.902140 0.965579 0.028 Uiso 1 1 calc R U . . .
C31 C 0.20270(18) 0.83908(19) 0.92481(14) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.13242(19) 0.8516(2) 0.99806(15) 0.0251(5) Uani 1 1 d . . . . .
C33 C 0.1283(2) 0.9090(2) 1.05975(16) 0.0305(5) Uani 1 1 d . . . . .
H33 H 0.175818 0.938145 1.055907 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0561(2) 0.9232(3) 1.12543(17) 0.0363(6) Uani 1 1 d . . . . .
H34 H 0.054160 0.963066 1.165361 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0140(2) 0.8800(3) 1.13436(18) 0.0407(7) Uani 1 1 d . . . . .
H35 H -0.063225 0.890515 1.179819 0.049 Uiso 1 1 calc R U . . .
C36 C -0.0108(2) 0.8226(3) 1.07679(18) 0.0383(6) Uani 1 1 d . . . . .
H36 H -0.057385 0.791981 1.083230 0.046 Uiso 1 1 calc R U . . .
C37 C 0.0608(2) 0.8079(2) 1.00773(16) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.0599(2) 0.7529(2) 0.94524(17) 0.0310(5) Uani 1 1 d . . . . .
H38 H 0.013964 0.721502 0.952593 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1230(2) 0.7440(2) 0.87540(17) 0.0277(5) Uani 1 1 d . . . . .
H39 H 0.119967 0.707090 0.834908 0.033 Uiso 1 1 calc R U . . .
C40 C 0.19443(18) 0.78967(19) 0.86195(14) 0.0220(4) Uani 1 1 d . . . . .
C41 C 0.4951(2) 0.3278(2) 0.80193(17) 0.0270(5) Uani 1 1 d . . . . .
C42 C 0.5336(2) 0.3257(2) 0.88073(18) 0.0325(6) Uani 1 1 d . . . . .
H42 H 0.597218 0.263200 0.907264 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4819(3) 0.4119(2) 0.92161(19) 0.0393(7) Uani 1 1 d . . . . .
H43 H 0.509266 0.406649 0.975789 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3910(3) 0.5051(2) 0.8832(2) 0.0417(7) Uani 1 1 d . . . . .
H44 H 0.356526 0.564654 0.910070 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3505(3) 0.5107(2) 0.8053(2) 0.0403(7) Uani 1 1 d . . . . .
H45 H 0.287921 0.574281 0.778599 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4015(2) 0.4233(2) 0.76593(19) 0.0335(6) Uani 1 1 d . . . . .
H46 H 0.371853 0.428442 0.712850 0.040 Uiso 1 1 calc R U . . .
C47 C 0.6339(2) 0.28009(19) 0.68358(16) 0.0249(5) Uani 1 1 d . . . . .
C48 C 0.7337(2) 0.2617(2) 0.71112(17) 0.0285(5) Uani 1 1 d . . . . .
H48 H 0.763430 0.214363 0.765863 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7911(2) 0.3094(2) 0.66223(19) 0.0348(6) Uani 1 1 d . . . . .
H49 H 0.858829 0.293529 0.683353 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7491(2) 0.3805(2) 0.5820(2) 0.0388(6) Uani 1 1 d . . . . .
H50 H 0.787600 0.413515 0.548062 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6503(3) 0.4020(2) 0.55294(18) 0.0374(6) Uani 1 1 d . . . . .
H51 H 0.620435 0.450642 0.498686 0.045 Uiso 1 1 calc R U . . .
C52 C 0.5944(2) 0.3527(2) 0.60267(17) 0.0309(5) Uani 1 1 d . . . . .
H52 H 0.526822 0.368941 0.581020 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4802(2) 0.2151(2) 0.69521(16) 0.0265(5) Uani 1 1 d . . . . .
C54 C 0.5029(2) 0.1865(2) 0.61546(18) 0.0327(6) Uani 1 1 d . . . . .
H54 H 0.565281 0.184189 0.587272 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4381(3) 0.1613(3) 0.5753(2) 0.0429(7) Uani 1 1 d . . . . .
H55 H 0.455367 0.144687 0.520080 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3491(3) 0.1605(3) 0.6157(2) 0.0464(8) Uani 1 1 d . . . . .
H56 H 0.305699 0.141581 0.589415 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3237(3) 0.1877(3) 0.6951(2) 0.0448(7) Uani 1 1 d . . . . .
H57 H 0.262297 0.187696 0.723523 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3875(2) 0.2151(2) 0.7332(2) 0.0352(6) Uani 1 1 d . . . . .
H58 H 0.367759 0.234619 0.787306 0.042 Uiso 1 1 calc R U . . .
C59 C 0.6354(2) 0.11343(19) 0.81073(15) 0.0242(5) Uani 1 1 d . . . . .
C60 C 0.7338(2) 0.0369(2) 0.78477(17) 0.0268(5) Uani 1 1 d . . . . .
H60 H 0.760496 0.057837 0.730900 0.032 Uiso 1 1 calc R U . . .
C61 C 0.7941(2) -0.0681(2) 0.83455(19) 0.0334(6) Uani 1 1 d . . . . .
H61 H 0.860802 -0.116622 0.814852 0.040 Uiso 1 1 calc R U . . .
C62 C 0.7566(3) -0.1018(2) 0.91277(19) 0.0374(6) Uani 1 1 d . . . . .
H62 H 0.797513 -0.172916 0.947483 0.045 Uiso 1 1 calc R U . . .
C63 C 0.6578(3) -0.0297(2) 0.93962(17) 0.0359(6) Uani 1 1 d . . . . .
H63 H 0.630293 -0.052422 0.992331 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5992(2) 0.0754(2) 0.88985(16) 0.0301(5) Uani 1 1 d . . . . .
H64 H 0.532396 0.123145 0.909925 0.036 Uiso 1 1 calc R U . . .
B1 B 0.5617(2) 0.2338(2) 0.74748(18) 0.0240(5) Uani 1 1 d . . . . .
C23A C 0.9092(10) 0.6122(10) 0.6433(13) 0.075(2) Uani 0.742(5) 1 d D . P A 1
H23A H 0.957491 0.637997 0.610561 0.090 Uiso 0.742(5) 1 calc R U P A 1
H23B H 0.927509 0.593861 0.705713 0.090 Uiso 0.742(5) 1 calc R U P A 1
C24A C 0.7879(4) 0.7046(4) 0.6240(3) 0.0525(11) Uani 0.742(5) 1 d D . P A 1
H24A H 0.767955 0.720402 0.562187 0.063 Uiso 0.742(5) 1 calc R U P A 1
H24B H 0.739558 0.681077 0.659504 0.063 Uiso 0.742(5) 1 calc R U P A 1
C25A C 0.7776(4) 0.8054(4) 0.6462(3) 0.0454(10) Uani 0.742(5) 1 d D . P A 1
H25A H 0.836066 0.819245 0.618917 0.054 Uiso 0.742(5) 1 calc R U P A 1
H25B H 0.786835 0.791646 0.709599 0.054 Uiso 0.742(5) 1 calc R U P A 1
C23B C 0.890(4) 0.619(3) 0.650(4) 0.075(2) Uani 0.258(5) 1 d D . P A 2
H23C H 0.958553 0.620012 0.637649 0.090 Uiso 0.258(5) 1 calc R U P A 2
H23D H 0.897844 0.583100 0.712158 0.090 Uiso 0.258(5) 1 calc R U P A 2
C24B C 0.8260(12) 0.7388(11) 0.6645(9) 0.0525(11) Uani 0.258(5) 1 d D . P A 2
H24C H 0.788335 0.739370 0.719691 0.063 Uiso 0.258(5) 1 calc R U P A 2
H24D H 0.876242 0.766976 0.666825 0.063 Uiso 0.258(5) 1 calc R U P A 2
C25B C 0.7469(9) 0.8074(10) 0.5904(8) 0.0454(10) Uani 0.258(5) 1 d D . P A 2
H25C H 0.783735 0.824097 0.538108 0.054 Uiso 0.258(5) 1 calc R U P A 2
H25D H 0.710627 0.768737 0.577620 0.054 Uiso 0.258(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 O1 1.8707(18) . ?
Fe1 O2 1.8767(17) . ?
Fe1 N3 1.949(2) . ?
Fe1 N4 1.940(2) . ?
Fe1 N7 1.951(2) . ?
Fe1 N8 1.9393(19) . ?
O1 C20 1.308(3) . ?
O2 C40 1.314(3) . ?
N1 N2 1.333(3) . ?
N1 C6 1.476(4) . ?
N1 C7 1.351(4) . ?
N2 N3 1.322(3) . ?
N3 C8 1.354(3) . ?
N4 C9 1.482(3) . ?
N4 C10 1.295(3) . ?
N5 N6 1.340(3) . ?
N5 C26 1.468(3) . ?
N5 C27 1.349(3) . ?
N6 N7 1.321(3) . ?
N7 C28 1.356(3) . ?
N8 C29 1.482(3) . ?
N8 C30 1.290(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.490(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C8 C9 1.482(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.432(4) . ?
C11 C12 1.459(3) . ?
C11 C20 1.411(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.424(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.427(4) . ?
C17 C18 1.423(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.441(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.589(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23A 1.478(11) . ?
C22 C23B 1.555(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25A 1.559(6) . ?
C26 C25B 1.477(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C28 C29 1.488(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.437(3) . ?
C31 C32 1.457(3) . ?
C31 C40 1.410(3) . ?
C32 C33 1.416(4) . ?
C32 C37 1.424(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.416(4) . ?
C37 C38 1.425(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.360(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.439(3) . ?
C41 C42 1.403(4) . ?
C41 C46 1.406(4) . ?
C41 B1 1.639(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(4) . ?
C47 C52 1.407(3) . ?
C47 B1 1.644(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(4) . ?
C53 C58 1.405(4) . ?
C53 B1 1.647(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.407(3) . ?
C59 C64 1.409(3) . ?
C59 B1 1.646(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(4) . ?
C64 H64 0.9500 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.587(13) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.523(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.584(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.492(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 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
O1 Fe1 O2 94.95(8) . . ?
O1 Fe1 N3 172.32(8) . . ?
O1 Fe1 N4 93.44(8) . . ?
O1 Fe1 N7 90.28(8) . . ?
O1 Fe1 N8 87.06(8) . . ?
O2 Fe1 N3 91.04(8) . . ?
O2 Fe1 N4 88.45(8) . . ?
O2 Fe1 N7 172.51(8) . . ?
O2 Fe1 N8 92.54(8) . . ?
N3 Fe1 N7 84.23(9) . . ?
N4 Fe1 N3 81.90(8) . . ?
N4 Fe1 N7 96.61(8) . . ?
N8 Fe1 N3 97.49(8) . . ?
N8 Fe1 N4 178.86(8) . . ?
N8 Fe1 N7 82.36(8) . . ?
C20 O1 Fe1 127.21(16) . . ?
C40 O2 Fe1 127.68(15) . . ?
N2 N1 C6 119.2(2) . . ?
N2 N1 C7 112.4(2) . . ?
C7 N1 C6 128.2(3) . . ?
N3 N2 N1 104.8(2) . . ?
N2 N3 Fe1 131.71(16) . . ?
N2 N3 C8 111.4(2) . . ?
C8 N3 Fe1 116.46(17) . . ?
C9 N4 Fe1 117.12(16) . . ?
C10 N4 Fe1 125.65(18) . . ?
C10 N4 C9 117.2(2) . . ?
N6 N5 C26 120.7(2) . . ?
N6 N5 C27 112.6(2) . . ?
C27 N5 C26 126.7(2) . . ?
N7 N6 N5 104.8(2) . . ?
N6 N7 Fe1 132.69(16) . . ?
N6 N7 C28 111.0(2) . . ?
C28 N7 Fe1 115.96(16) . . ?
C29 N8 Fe1 116.85(15) . . ?
C30 N8 Fe1 126.11(17) . . ?
C30 N8 C29 116.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.2(5) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 107.6 . . ?
C3 C4 H4B 107.6 . . ?
C3 C4 C5 118.9(4) . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C4 C5 C6 115.4(3) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N1 C6 C5 111.3(3) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7 127.6 . . ?
N1 C7 C8 104.8(2) . . ?
C8 C7 H7 127.6 . . ?
N3 C8 C7 106.7(2) . . ?
N3 C8 C9 117.0(2) . . ?
C7 C8 C9 136.3(2) . . ?
N4 C9 C8 107.3(2) . . ?
N4 C9 H9A 110.3 . . ?
N4 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N4 C10 H10 117.0 . . ?
N4 C10 C11 125.9(2) . . ?
C11 C10 H10 117.0 . . ?
C10 C11 C12 119.3(2) . . ?
C20 C11 C10 121.0(2) . . ?
C20 C11 C12 119.7(2) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 C17 117.6(3) . . ?
C17 C12 C11 118.7(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 119.6(3) . . ?
C18 C17 C12 119.6(2) . . ?
C18 C17 C16 120.8(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
O1 C20 C11 126.3(2) . . ?
O1 C20 C19 114.6(2) . . ?
C11 C20 C19 119.1(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C21 C22 H22C 108.6 . . ?
C21 C22 H22D 108.6 . . ?
H22A C22 H22B 108.5 . . ?
H22C C22 H22D 107.6 . . ?
C23A C22 C21 107.7(9) . . ?
C23A C22 H22A 110.2 . . ?
C23A C22 H22B 110.2 . . ?
C23B C22 C21 115(2) . . ?
C23B C22 H22C 108.6 . . ?
C23B C22 H22D 108.6 . . ?
N5 C26 H26A 109.7 . . ?
N5 C26 H26B 109.7 . . ?
N5 C26 H26C 107.8 . . ?
N5 C26 H26D 107.8 . . ?
N5 C26 C25A 109.7(3) . . ?
N5 C26 C25B 117.9(5) . . ?
H26A C26 H26B 108.2 . . ?
H26C C26 H26D 107.2 . . ?
C25A C26 H26A 109.7 . . ?
C25A C26 H26B 109.7 . . ?
C25B C26 H26C 107.8 . . ?
C25B C26 H26D 107.8 . . ?
N5 C27 H27 127.8 . . ?
N5 C27 C28 104.4(2) . . ?
C28 C27 H27 127.8 . . ?
N7 C28 C27 107.2(2) . . ?
N7 C28 C29 117.2(2) . . ?
C27 C28 C29 135.6(2) . . ?
N8 C29 C28 107.4(2) . . ?
N8 C29 H29A 110.2 . . ?
N8 C29 H29B 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N8 C30 H30 117.1 . . ?
N8 C30 C31 125.7(2) . . ?
C31 C30 H30 117.1 . . ?
C30 C31 C32 119.4(2) . . ?
C40 C31 C30 120.9(2) . . ?
C40 C31 C32 119.7(2) . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 C37 117.2(2) . . ?
C37 C32 C31 119.3(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C38 118.9(2) . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 C38 121.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(2) . . ?
C40 C39 H39 119.5 . . ?
O2 C40 C31 125.6(2) . . ?
O2 C40 C39 115.3(2) . . ?
C31 C40 C39 119.1(2) . . ?
C42 C41 C46 115.6(2) . . ?
C42 C41 B1 123.1(2) . . ?
C46 C41 B1 120.8(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.8 . . ?
C45 C46 C41 122.4(3) . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C52 114.9(2) . . ?
C48 C47 B1 121.9(2) . . ?
C52 C47 B1 122.7(2) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.3(2) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(3) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 118.6 . . ?
C51 C52 C47 122.8(3) . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C58 115.0(2) . . ?
C54 C53 B1 123.3(2) . . ?
C58 C53 B1 121.3(2) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 122.9(3) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.1(3) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.6 . . ?
C57 C58 C53 122.7(3) . . ?
C57 C58 H58 118.6 . . ?
C60 C59 C64 115.2(2) . . ?
C60 C59 B1 121.8(2) . . ?
C64 C59 B1 122.6(2) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 C59 123.0(2) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(3) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 H64 118.8 . . ?
C63 C64 C59 122.4(3) . . ?
C63 C64 H64 118.8 . . ?
C41 B1 C47 103.1(2) . . ?
C41 B1 C53 111.5(2) . . ?
C41 B1 C59 112.6(2) . . ?
C47 B1 C53 113.7(2) . . ?
C47 B1 C59 112.9(2) . . ?
C59 B1 C53 103.41(19) . . ?
C22 C23A H23A 109.8 . . ?
C22 C23A H23B 109.8 . . ?
C22 C23A C24A 109.3(10) . . ?
H23A C23A H23B 108.3 . . ?
C24A C23A H23A 109.8 . . ?
C24A C23A H23B 109.8 . . ?
C23A C24A H24A 110.2 . . ?
C23A C24A H24B 110.2 . . ?
H24A C24A H24B 108.5 . . ?
C25A C24A C23A 107.7(5) . . ?
C25A C24A H24A 110.2 . . ?
C25A C24A H24B 110.2 . . ?
C26 C25A H25A 109.0 . . ?
C26 C25A H25B 109.0 . . ?
C24A C25A C26 113.1(4) . . ?
C24A C25A H25A 109.0 . . ?
C24A C25A H25B 109.0 . . ?
H25A C25A H25B 107.8 . . ?
C22 C23B H23C 95.2 . . ?
C22 C23B H23D 95.2 . . ?
C22 C23B C24B 163(4) . . ?
H23C C23B H23D 103.2 . . ?
C24B C23B H23C 95.2 . . ?
C24B C23B H23D 95.2 . . ?
C23B C24B H24C 110.2 . . ?
C23B C24B H24D 110.2 . . ?
H24C C24B H24D 108.5 . . ?
C25B C24B C23B 107(3) . . ?
C25B C24B H24C 110.2 . . ?
C25B C24B H24D 110.2 . . ?
C26 C25B C24B 107.4(10) . . ?
C26 C25B H25C 110.2 . . ?
C26 C25B H25D 110.2 . . ?
C24B C25B H25C 110.2 . . ?
C24B C25B H25D 110.2 . . ?
H25C C25B H25D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C20 C11 -2.6(4) . . . . ?
Fe1 O1 C20 C19 178.18(17) . . . . ?
Fe1 O2 C40 C31 -3.8(3) . . . . ?
Fe1 O2 C40 C39 177.59(16) . . . . ?
Fe1 N3 C8 C7 173.62(18) . . . . ?
Fe1 N3 C8 C9 -5.1(3) . . . . ?
Fe1 N4 C9 C8 -3.7(3) . . . . ?
Fe1 N4 C10 C11 3.7(4) . . . . ?
Fe1 N7 C28 C27 174.81(17) . . . . ?
Fe1 N7 C28 C29 -3.7(3) . . . . ?
Fe1 N8 C29 C28 1.5(3) . . . . ?
Fe1 N8 C30 C31 6.8(4) . . . . ?
O1 Fe1 O2 C40 -76.6(2) . . . . ?
O2 Fe1 O1 C20 -82.1(2) . . . . ?
N1 N2 N3 Fe1 -172.23(18) . . . . ?
N1 N2 N3 C8 -0.2(3) . . . . ?
N1 C7 C8 N3 -0.2(3) . . . . ?
N1 C7 C8 C9 178.2(3) . . . . ?
N2 N1 C6 C5 -89.1(3) . . . . ?
N2 N1 C7 C8 0.1(3) . . . . ?
N2 N3 C8 C7 0.2(3) . . . . ?
N2 N3 C8 C9 -178.5(2) . . . . ?
N3 Fe1 O2 C40 108.2(2) . . . . ?
N3 C8 C9 N4 5.5(3) . . . . ?
N4 Fe1 O1 C20 6.6(2) . . . . ?
N4 Fe1 O2 C40 -170.0(2) . . . . ?
N4 C10 C11 C12 -176.2(2) . . . . ?
N4 C10 C11 C20 2.9(4) . . . . ?
N5 N6 N7 Fe1 -173.49(18) . . . . ?
N5 N6 N7 C28 -0.5(3) . . . . ?
N5 C26 C25A C24A 76.9(4) . . . . ?
N5 C26 C25B C24B -77.5(11) . . . . ?
N5 C27 C28 N7 -0.3(3) . . . . ?
N5 C27 C28 C29 177.8(3) . . . . ?
N6 N5 C26 C25A -101.4(3) . . . . ?
N6 N5 C26 C25B -59.6(7) . . . . ?
N6 N5 C27 C28 0.0(3) . . . . ?
N6 N7 C28 C27 0.6(3) . . . . ?
N6 N7 C28 C29 -178.0(2) . . . . ?
N7 Fe1 O1 C20 103.3(2) . . . . ?
N7 C28 C29 N8 1.4(3) . . . . ?
N8 Fe1 O1 C20 -174.4(2) . . . . ?
N8 Fe1 O2 C40 10.6(2) . . . . ?
N8 C30 C31 C32 -177.8(2) . . . . ?
N8 C30 C31 C40 4.3(4) . . . . ?
C1 C2 C3 C4 174.2(5) . . . . ?
C2 C3 C4 C5 72.1(6) . . . . ?
C3 C4 C5 C6 65.5(5) . . . . ?
C4 C5 C6 N1 58.9(4) . . . . ?
C6 N1 N2 N3 175.2(2) . . . . ?
C6 N1 C7 C8 -174.5(3) . . . . ?
C7 N1 N2 N3 0.0(3) . . . . ?
C7 N1 C6 C5 85.1(4) . . . . ?
C7 C8 C9 N4 -172.7(3) . . . . ?
C9 N4 C10 C11 -178.4(2) . . . . ?
C10 N4 C9 C8 178.2(2) . . . . ?
C10 C11 C12 C13 3.3(4) . . . . ?
C10 C11 C12 C17 -178.6(2) . . . . ?
C10 C11 C20 O1 -3.6(4) . . . . ?
C10 C11 C20 C19 175.6(2) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C11 C12 C17 C16 -177.2(2) . . . . ?
C11 C12 C17 C18 1.9(4) . . . . ?
C12 C11 C20 O1 175.5(2) . . . . ?
C12 C11 C20 C19 -5.4(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C17 C18 C19 -3.0(4) . . . . ?
C13 C12 C17 C16 1.0(4) . . . . ?
C13 C12 C17 C18 -180.0(3) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C12 0.0(4) . . . . ?
C15 C16 C17 C18 -179.1(3) . . . . ?
C16 C17 C18 C19 176.0(3) . . . . ?
C17 C12 C13 C14 -1.1(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 O1 -176.4(2) . . . . ?
C18 C19 C20 C11 4.3(4) . . . . ?
C20 C11 C12 C13 -175.7(2) . . . . ?
C20 C11 C12 C17 2.3(4) . . . . ?
C21 C22 C23A C24A -175.1(10) . . . . ?
C21 C22 C23B C24B 170(14) . . . . ?
C22 C23A C24A C25A -176.5(9) . . . . ?
C22 C23B C24B C25B -18(16) . . . . ?
C26 N5 N6 N7 177.8(2) . . . . ?
C26 N5 C27 C28 -177.3(3) . . . . ?
C27 N5 N6 N7 0.3(3) . . . . ?
C27 N5 C26 C25A 75.7(4) . . . . ?
C27 N5 C26 C25B 117.5(7) . . . . ?
C27 C28 C29 N8 -176.6(3) . . . . ?
C29 N8 C30 C31 -177.0(2) . . . . ?
C30 N8 C29 C28 -175.0(2) . . . . ?
C30 C31 C32 C33 8.1(4) . . . . ?
C30 C31 C32 C37 -174.2(2) . . . . ?
C30 C31 C40 O2 -6.1(4) . . . . ?
C30 C31 C40 C39 172.5(2) . . . . ?
C31 C32 C33 C34 176.6(2) . . . . ?
C31 C32 C37 C36 -177.8(2) . . . . ?
C31 C32 C37 C38 0.0(4) . . . . ?
C32 C31 C40 O2 176.0(2) . . . . ?
C32 C31 C40 C39 -5.4(3) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C32 C37 C38 C39 -2.1(4) . . . . ?
C33 C32 C37 C36 0.1(4) . . . . ?
C33 C32 C37 C38 177.9(2) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C37 -1.2(4) . . . . ?
C35 C36 C37 C32 1.1(4) . . . . ?
C35 C36 C37 C38 -176.7(3) . . . . ?
C36 C37 C38 C39 175.7(3) . . . . ?
C37 C32 C33 C34 -1.1(4) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C39 C40 O2 -177.8(2) . . . . ?
C38 C39 C40 C31 3.4(4) . . . . ?
C40 C31 C32 C33 -174.0(2) . . . . ?
C40 C31 C32 C37 3.7(3) . . . . ?
C41 C42 C43 C44 -1.8(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
C42 C41 B1 C47 -90.3(3) . . . . ?
C42 C41 B1 C53 147.4(2) . . . . ?
C42 C41 B1 C59 31.7(3) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 -0.9(5) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
C46 C41 B1 C47 81.3(3) . . . . ?
C46 C41 B1 C53 -41.0(3) . . . . ?
C46 C41 B1 C59 -156.8(2) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C48 C47 C52 C51 0.7(4) . . . . ?
C48 C47 B1 C41 84.9(3) . . . . ?
C48 C47 B1 C53 -154.3(2) . . . . ?
C48 C47 B1 C59 -36.9(3) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C49 C50 C51 C52 -0.5(5) . . . . ?
C50 C51 C52 C47 0.1(5) . . . . ?
C52 C47 C48 C49 -1.2(4) . . . . ?
C52 C47 B1 C41 -86.1(3) . . . . ?
C52 C47 B1 C53 34.8(3) . . . . ?
C52 C47 B1 C59 152.2(2) . . . . ?
C53 C54 C55 C56 -2.1(5) . . . . ?
C54 C53 C58 C57 0.6(4) . . . . ?
C54 C53 B1 C41 146.9(2) . . . . ?
C54 C53 B1 C47 30.9(3) . . . . ?
C54 C53 B1 C59 -91.9(3) . . . . ?
C54 C55 C56 C57 1.7(5) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C57 C58 C53 -1.0(5) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
C58 C53 B1 C41 -40.4(3) . . . . ?
C58 C53 B1 C47 -156.4(2) . . . . ?
C58 C53 B1 C59 80.8(3) . . . . ?
C59 C60 C61 C62 1.1(4) . . . . ?
C60 C59 C64 C63 1.3(4) . . . . ?
C60 C59 B1 C41 -147.5(2) . . . . ?
C60 C59 B1 C47 -31.2(3) . . . . ?
C60 C59 B1 C53 92.0(3) . . . . ?
C60 C61 C62 C63 0.9(4) . . . . ?
C61 C62 C63 C64 -1.7(4) . . . . ?
C62 C63 C64 C59 0.6(4) . . . . ?
C64 C59 C60 C61 -2.2(4) . . . . ?
C64 C59 B1 C41 39.8(3) . . . . ?
C64 C59 B1 C47 156.0(2) . . . . ?
C64 C59 B1 C53 -80.7(3) . . . . ?
B1 C41 C42 C43 172.7(3) . . . . ?
B1 C41 C46 C45 -171.6(3) . . . . ?
B1 C47 C48 C49 -172.8(2) . . . . ?
B1 C47 C52 C51 172.2(3) . . . . ?
B1 C53 C54 C55 174.1(3) . . . . ?
B1 C53 C58 C57 -172.7(3) . . . . ?
B1 C59 C60 C61 -175.4(2) . . . . ?
B1 C59 C64 C63 174.5(2) . . . . ?
C23A C24A C25A C26 170.1(8) . . . . ?
C23B C24B C25B C26 164(2) . . . . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_1_250K
_database_code_depnum_ccdc_archive 'CCDC 2331989'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.3314(4)
_cell_length_b                   14.6187(5)
_cell_length_c                   16.0247(3)
_cell_angle_alpha                98.737(2)
_cell_angle_beta                 95.692(2)
_cell_angle_gamma                119.179(3)
_cell_volume                     2838.25(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14841
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.5310
_cell_measurement_theta_min      2.3100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25421
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   20.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570022000
_diffrn_orient_matrix_UB_12      0.0325269000
_diffrn_orient_matrix_UB_13      0.0027561000
_diffrn_orient_matrix_UB_21      -0.0042820000
_diffrn_orient_matrix_UB_22      0.0467800000
_diffrn_orient_matrix_UB_23      0.0071984000
_diffrn_orient_matrix_UB_31      0.0089826000
_diffrn_orient_matrix_UB_32      0.0038920000
_diffrn_orient_matrix_UB_33      0.0450589000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11559
_reflns_number_total             15085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         15085
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.109
_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)+(0.0694P)²+1.7837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.53 with sigma of 0.02
 C2-C3A
 1.53 with sigma of 0.02
 C2-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
 C21A-C22A
 1.53 with sigma of 0.02
 C21B-C22B
 1.53 with sigma of 0.02
 C22A-C23
 1.53 with sigma of 0.02
 C22B-C23
 1.53 with sigma of 0.02
 C23-C24A
 1.53 with sigma of 0.02
 C23-C24B
 1.53 with sigma of 0.02
 C24A-C25A
 1.53 with sigma of 0.02
 C24B-C25B
 1.53 with sigma of 0.02
 C25A-C26
 1.53 with sigma of 0.02
 C25B-C26
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
3. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(3)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
 C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C22A(H22A,H22B),
 C22B(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B), C24B(H24C,
 H24D), C25A(H25A,H25B), C25B(H25C,H25D), C26(H26A,H26B), C26(H26C,H26D),
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F)
;
_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 0.32280(3) 0.16577(3) 0.74808(2) 0.03224(9) Uani 1 1 d . . . . .
O1 O 0.28603(14) 0.02339(14) 0.70660(10) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.47018(13) 0.21706(14) 0.79073(10) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.3558(2) 0.45972(19) 0.81968(16) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.33635(19) 0.36876(18) 0.84151(14) 0.0481(5) Uani 1 1 d . . . . .
N3 N 0.34792(16) 0.31293(16) 0.77496(12) 0.0381(4) Uani 1 1 d . . . . .
N4 N 0.36012(16) 0.20467(16) 0.63989(12) 0.0370(4) Uani 1 1 d . . . . .
N5 N 0.01171(17) 0.09543(19) 0.67417(15) 0.0502(5) Uani 1 1 d . . . . .
N6 N 0.10813(17) 0.12391(18) 0.65275(14) 0.0453(5) Uani 1 1 d . . . . .
N7 N 0.16810(16) 0.12284(16) 0.72002(12) 0.0367(4) Uani 1 1 d . . . . .
N8 N 0.28253(15) 0.12808(16) 0.85579(12) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.0598(7) 0.3840(10) 1.0892(7) 0.269(8) Uani 1 1 d D . . . .
H1A H 0.111055 0.361684 1.106187 0.404 Uiso 1 1 calc GR . . . .
H1B H -0.013795 0.326841 1.087674 0.404 Uiso 1 1 calc GR . . . .
H1C H 0.076242 0.448308 1.130508 0.404 Uiso 1 1 calc GR . . . .
C2 C 0.0684(9) 0.4059(10) 1.0076(8) 0.226(5) Uani 1 1 d D . . . .
H2AA H 0.029104 0.334093 0.968915 0.271 Uiso 0.497(8) 1 calc R . P A 1
H2AB H 0.020743 0.435656 0.999471 0.271 Uiso 0.497(8) 1 calc R . P A 1
H2BC H 0.104603 0.484328 1.015864 0.271 Uiso 0.503(8) 1 calc R . P A 2
H2BD H -0.006116 0.376289 0.975839 0.271 Uiso 0.503(8) 1 calc R . P A 2
C3A C 0.1513(10) 0.4635(9) 0.9680(8) 0.142(4) Uani 0.497(8) 1 d D . P A 1
H3AA H 0.218235 0.471635 0.999243 0.170 Uiso 0.497(8) 1 calc R . P A 1
H3AB H 0.161529 0.535745 0.974584 0.170 Uiso 0.497(8) 1 calc R . P A 1
C3B C 0.1239(10) 0.3699(9) 0.9499(9) 0.142(4) Uani 0.503(8) 1 d D . P A 2
H3BA H 0.080905 0.291229 0.930721 0.170 Uiso 0.503(8) 1 calc R . P A 2
H3BB H 0.195257 0.389545 0.982212 0.170 Uiso 0.503(8) 1 calc R . P A 2
C4 C 0.1400(6) 0.4187(8) 0.8706(5) 0.174(4) Uani 1 1 d D . . . .
H4AA H 0.155403 0.360035 0.860548 0.209 Uiso 0.497(8) 1 calc R . P A 1
H4AB H 0.069008 0.396643 0.836042 0.209 Uiso 0.497(8) 1 calc R . P A 1
H4BC H 0.135960 0.363240 0.825060 0.209 Uiso 0.503(8) 1 calc R . P A 2
H4BD H 0.073587 0.421149 0.854637 0.209 Uiso 0.503(8) 1 calc R . P A 2
C5 C 0.2290(6) 0.5211(6) 0.8584(3) 0.132(3) Uani 1 1 d D . . . .
H5A H 0.227445 0.580351 0.894907 0.159 Uiso 1 1 calc R . . . .
H5B H 0.213543 0.524610 0.798420 0.159 Uiso 1 1 calc R . . . .
C6 C 0.3438(4) 0.5402(3) 0.8781(3) 0.0856(12) Uani 1 1 d D . . . .
H6A H 0.396023 0.612487 0.872179 0.103 Uiso 1 1 calc R . . . .
H6B H 0.360571 0.536448 0.937889 0.103 Uiso 1 1 calc R . . . .
C7 C 0.3792(3) 0.4627(2) 0.7406(2) 0.0574(7) Uani 1 1 d . . . . .
H7 H 0.395635 0.518510 0.711748 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3741(2) 0.3676(2) 0.71145(16) 0.0446(5) Uani 1 1 d . . . . .
C9 C 0.3876(3) 0.3140(2) 0.63141(18) 0.0557(7) Uani 1 1 d . . . . .
H9A H 0.463027 0.354833 0.623552 0.067 Uiso 1 1 calc R . . . .
H9B H 0.339060 0.309664 0.581437 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3653(2) 0.1441(2) 0.57477(14) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.387575 0.174114 0.527394 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3402(2) 0.0356(2) 0.56858(14) 0.0416(5) Uani 1 1 d . . . . .
C12 C 0.3575(2) -0.0200(3) 0.49340(16) 0.0519(7) Uani 1 1 d . . . . .
C13 C 0.4047(3) 0.0302(3) 0.42741(17) 0.0636(9) Uani 1 1 d . . . . .
H13 H 0.423125 0.101768 0.429532 0.076 Uiso 1 1 calc R . . . .
C14 C 0.4240(3) -0.0251(4) 0.36005(19) 0.0806(12) Uani 1 1 d . . . . .
H14 H 0.455329 0.009568 0.316886 0.097 Uiso 1 1 calc R . . . .
C15 C 0.3979(3) -0.1310(4) 0.3547(2) 0.0886(14) Uani 1 1 d . . . . .
H15 H 0.412309 -0.167215 0.308713 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3515(3) -0.1816(4) 0.4165(2) 0.0810(12) Uani 1 1 d . . . . .
H16 H 0.333488 -0.253367 0.412524 0.097 Uiso 1 1 calc R . . . .
C17 C 0.3295(3) -0.1288(3) 0.48697(18) 0.0617(9) Uani 1 1 d . . . . .
C18 C 0.2823(3) -0.1815(3) 0.5521(2) 0.0641(8) Uani 1 1 d . . . . .
H18 H 0.260362 -0.254530 0.546028 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2679(3) -0.1297(2) 0.62243(18) 0.0544(7) Uani 1 1 d . . . . .
H19 H 0.236678 -0.167174 0.664358 0.065 Uiso 1 1 calc R . . . .
C20 C 0.2996(2) -0.0185(2) 0.63405(15) 0.0411(5) Uani 1 1 d . . . . .
C21A C 0.0424(14) 0.5728(10) 0.6398(12) 0.253(7) Uani 0.717(7) 1 d D . P B 1
H21A H -0.029063 0.554566 0.610552 0.379 Uiso 0.717(7) 1 calc GR . P B 1
H21B H 0.098151 0.634186 0.622526 0.379 Uiso 0.717(7) 1 calc GR . P B 1
H21C H 0.048058 0.590649 0.701666 0.379 Uiso 0.717(7) 1 calc GR . P B 1
C21B C -0.071(4) 0.523(2) 0.679(3) 0.253(7) Uani 0.283(7) 1 d D . P B 2
H21D H -0.074246 0.513266 0.617050 0.379 Uiso 0.283(7) 1 calc GR . P B 2
H21E H -0.004321 0.588975 0.708444 0.379 Uiso 0.283(7) 1 calc GR . P B 2
H21F H -0.133383 0.527454 0.692190 0.379 Uiso 0.283(7) 1 calc GR . P B 2
C22A C 0.0583(11) 0.4767(9) 0.6159(9) 0.202(5) Uani 0.717(7) 1 d D . P B 1
H22A H 0.049691 0.457032 0.553170 0.242 Uiso 0.717(7) 1 calc R . P B 1
H22B H 0.132579 0.497137 0.641992 0.242 Uiso 0.717(7) 1 calc R . P B 1
C22B C -0.073(3) 0.427(2) 0.7080(18) 0.202(5) Uani 0.283(7) 1 d D . P B 2
H22C H -0.147685 0.371665 0.707248 0.242 Uiso 0.283(7) 1 calc R . P B 2
H22D H -0.030405 0.450626 0.766950 0.242 Uiso 0.283(7) 1 calc R . P B 2
C23 C -0.0221(8) 0.3811(6) 0.6459(4) 0.164(3) Uani 1 1 d D . . . .
H23A H -0.096550 0.354225 0.615469 0.197 Uiso 0.599(5) 1 calc R . P B 1
H23B H -0.018250 0.400441 0.707925 0.197 Uiso 0.599(5) 1 calc R . P B 1
H23C H 0.057686 0.425736 0.658257 0.197 Uiso 0.401(5) 1 calc R . P B 2
H23D H -0.050191 0.374555 0.585630 0.197 Uiso 0.401(5) 1 calc R . P B 2
C24A C 0.0109(7) 0.2942(6) 0.6248(5) 0.0914(19) Uani 0.599(5) 1 d D . P B 1
H24A H 0.013440 0.278690 0.563655 0.110 Uiso 0.599(5) 1 calc R . P B 1
H24B H 0.081868 0.316859 0.659804 0.110 Uiso 0.599(5) 1 calc R . P B 1
C24B C -0.0630(12) 0.2621(9) 0.6673(7) 0.0914(19) Uani 0.401(5) 1 d D . P B 2
H24C H -0.016964 0.269347 0.720273 0.110 Uiso 0.401(5) 1 calc R . P B 2
H24D H -0.138565 0.229624 0.675484 0.110 Uiso 0.401(5) 1 calc R . P B 2
C25A C -0.0810(5) 0.1969(6) 0.6484(5) 0.0733(15) Uani 0.599(5) 1 d D . P B 1
H25A H -0.151636 0.185939 0.622502 0.088 Uiso 0.599(5) 1 calc R . P B 1
H25B H -0.074411 0.210110 0.711070 0.088 Uiso 0.599(5) 1 calc R . P B 1
C25B C -0.0551(8) 0.1931(8) 0.5936(6) 0.0733(15) Uani 0.401(5) 1 d D . P B 2
H25C H -0.108561 0.178142 0.542629 0.088 Uiso 0.401(5) 1 calc R . P B 2
H25D H 0.017851 0.230998 0.580224 0.088 Uiso 0.401(5) 1 calc R . P B 2
C26 C -0.0754(3) 0.0921(3) 0.6146(2) 0.0713(9) Uani 1 1 d D . . . .
H26A H -0.145424 0.027393 0.612533 0.086 Uiso 0.599(5) 1 calc R . P B 1
H26B H -0.059815 0.090109 0.556398 0.086 Uiso 0.599(5) 1 calc R . P B 1
H26C H -0.091612 0.040599 0.560626 0.086 Uiso 0.401(5) 1 calc R . P B 2
H26D H -0.141177 0.063488 0.639353 0.086 Uiso 0.401(5) 1 calc R . P B 2
C27 C 0.0094(2) 0.0769(2) 0.75383(19) 0.0522(6) Uani 1 1 d . . . . .
H27 H -0.049206 0.056093 0.782749 0.063 Uiso 1 1 calc R . . . .
C28 C 0.1111(2) 0.0950(2) 0.78344(16) 0.0427(5) Uani 1 1 d . . . . .
C29 C 0.1686(2) 0.0931(3) 0.86472(18) 0.0580(8) Uani 1 1 d . . . . .
H29A H 0.132648 0.020216 0.874817 0.070 Uiso 1 1 calc R . . . .
H29B H 0.167832 0.141870 0.913522 0.070 Uiso 1 1 calc R . . . .
C30 C 0.3446(2) 0.12592(19) 0.91922(14) 0.0381(5) Uani 1 1 d . . . . .
H30 H 0.312447 0.099987 0.965316 0.046 Uiso 1 1 calc R . . . .
C31 C 0.4577(2) 0.15952(19) 0.92538(14) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.5152(2) 0.1470(2) 0.99862(15) 0.0419(5) Uani 1 1 d . . . . .
C33 C 0.4634(3) 0.0930(2) 1.06132(16) 0.0496(6) Uani 1 1 d . . . . .
H33 H 0.388395 0.066193 1.057964 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5211(3) 0.0790(3) 1.12725(17) 0.0608(8) Uani 1 1 d . . . . .
H34 H 0.484605 0.042179 1.167760 0.073 Uiso 1 1 calc R . . . .
C35 C 0.6325(3) 0.1183(3) 1.13496(19) 0.0662(9) Uani 1 1 d . . . . .
H35 H 0.670787 0.107922 1.180116 0.079 Uiso 1 1 calc R . . . .
C36 C 0.6853(3) 0.1719(3) 1.07647(19) 0.0634(8) Uani 1 1 d . . . . .
H36 H 0.760713 0.199369 1.082153 0.076 Uiso 1 1 calc R . . . .
C37 C 0.6290(2) 0.1871(2) 1.00723(17) 0.0495(6) Uani 1 1 d . . . . .
C38 C 0.6834(2) 0.2391(2) 0.94411(18) 0.0519(6) Uani 1 1 d . . . . .
H38 H 0.759111 0.267768 0.950774 0.062 Uiso 1 1 calc R . . . .
C39 C 0.6295(2) 0.2486(2) 0.87452(17) 0.0466(6) Uani 1 1 d . . . . .
H39 H 0.668293 0.283284 0.834029 0.056 Uiso 1 1 calc R . . . .
C40 C 0.51402(19) 0.20659(19) 0.86182(15) 0.0377(5) Uani 1 1 d . . . . .
C41 C 0.6798(2) 0.6700(2) 0.80114(16) 0.0428(5) Uani 1 1 d . . . . .
C42 C 0.6457(2) 0.6727(2) 0.87996(17) 0.0519(6) Uani 1 1 d . . . . .
H42 H 0.646021 0.734706 0.906828 0.062 Uiso 1 1 calc R . . . .
C43 C 0.6113(3) 0.5862(3) 0.9200(2) 0.0629(8) Uani 1 1 d . . . . .
H43 H 0.590347 0.591396 0.973462 0.076 Uiso 1 1 calc R . . . .
C44 C 0.6079(3) 0.4940(3) 0.8818(2) 0.0683(9) Uani 1 1 d . . . . .
H44 H 0.583417 0.435477 0.908322 0.082 Uiso 1 1 calc R . . . .
C45 C 0.6405(3) 0.4878(2) 0.8044(2) 0.0639(8) Uani 1 1 d . . . . .
H45 H 0.638761 0.424868 0.777815 0.077 Uiso 1 1 calc R . . . .
C46 C 0.6762(2) 0.5747(2) 0.76518(19) 0.0536(7) Uani 1 1 d . . . . .
H46 H 0.698830 0.569048 0.712494 0.064 Uiso 1 1 calc R . . . .
C47 C 0.5889(2) 0.71915(18) 0.68343(15) 0.0383(5) Uani 1 1 d . . . . .
C48 C 0.5082(2) 0.7372(2) 0.71079(17) 0.0449(5) Uani 1 1 d . . . . .
H48 H 0.525602 0.783129 0.764994 0.054 Uiso 1 1 calc R . . . .
C49 C 0.4038(2) 0.6908(2) 0.6618(2) 0.0546(7) Uani 1 1 d . . . . .
H49 H 0.352653 0.706014 0.682777 0.065 Uiso 1 1 calc R . . . .
C50 C 0.3752(3) 0.6219(3) 0.5820(2) 0.0604(8) Uani 1 1 d . . . . .
H50 H 0.304978 0.590409 0.548176 0.073 Uiso 1 1 calc R . . . .
C51 C 0.4513(3) 0.6004(2) 0.55300(18) 0.0577(7) Uani 1 1 d . . . . .
H51 H 0.432485 0.553126 0.499266 0.069 Uiso 1 1 calc R . . . .
C52 C 0.5554(2) 0.6479(2) 0.60240(16) 0.0480(6) Uani 1 1 d . . . . .
H52 H 0.605738 0.631898 0.580823 0.058 Uiso 1 1 calc R . . . .
C53 C 0.8053(2) 0.7823(2) 0.69515(16) 0.0421(5) Uani 1 1 d . . . . .
C54 C 0.8115(2) 0.8128(2) 0.61650(18) 0.0517(6) Uani 1 1 d . . . . .
H54 H 0.752803 0.816647 0.589058 0.062 Uiso 1 1 calc R . . . .
C55 C 0.9003(3) 0.8378(3) 0.5769(2) 0.0692(9) Uani 1 1 d . . . . .
H55 H 0.899431 0.855288 0.522833 0.083 Uiso 1 1 calc R . . . .
C56 C 0.9889(3) 0.8368(3) 0.6164(2) 0.0753(10) Uani 1 1 d . . . . .
H56 H 1.050147 0.855930 0.590803 0.090 Uiso 1 1 calc R . . . .
C57 C 0.9870(3) 0.8078(3) 0.6937(2) 0.0720(9) Uani 1 1 d . . . . .
H57 H 1.047265 0.806420 0.721092 0.086 Uiso 1 1 calc R . . . .
C58 C 0.8970(2) 0.7801(3) 0.7321(2) 0.0565(7) Uani 1 1 d . . . . .
H58 H 0.897620 0.759284 0.784705 0.068 Uiso 1 1 calc R . . . .
C59 C 0.7535(2) 0.88353(19) 0.81049(15) 0.0383(5) Uani 1 1 d . . . . .
C60 C 0.7310(2) 0.9595(2) 0.78550(17) 0.0430(5) Uani 1 1 d . . . . .
H60 H 0.683446 0.939344 0.732590 0.052 Uiso 1 1 calc R . . . .
C61 C 0.7753(2) 1.0632(2) 0.8350(2) 0.0546(7) Uani 1 1 d . . . . .
H61 H 0.757016 1.111221 0.815910 0.066 Uiso 1 1 calc R . . . .
C62 C 0.8466(3) 1.0953(2) 0.9125(2) 0.0611(8) Uani 1 1 d . . . . .
H62 H 0.876410 1.164921 0.947015 0.073 Uiso 1 1 calc R . . . .
C63 C 0.8736(2) 1.0241(2) 0.93867(17) 0.0566(7) Uani 1 1 d . . . . .
H63 H 0.923247 1.045994 0.990702 0.068 Uiso 1 1 calc R . . . .
C64 C 0.8277(2) 0.9200(2) 0.88859(16) 0.0470(6) Uani 1 1 d . . . . .
H64 H 0.847144 0.872824 0.907816 0.056 Uiso 1 1 calc R . . . .
B1 B 0.7065(2) 0.7639(2) 0.74707(17) 0.0375(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8688(17) . ?
Fe1 O2 1.8719(17) . ?
Fe1 N3 1.969(2) . ?
Fe1 N4 1.9498(18) . ?
Fe1 N7 1.9676(19) . ?
Fe1 N8 1.9473(18) . ?
O1 C20 1.307(3) . ?
O2 C40 1.312(3) . ?
N1 N2 1.330(3) . ?
N1 C6 1.478(4) . ?
N1 C7 1.344(4) . ?
N2 N3 1.317(3) . ?
N3 C8 1.359(3) . ?
N4 C9 1.481(3) . ?
N4 C10 1.295(3) . ?
N5 N6 1.333(3) . ?
N5 C26 1.470(3) . ?
N5 C27 1.345(3) . ?
N6 N7 1.317(3) . ?
N7 C28 1.354(3) . ?
N8 C29 1.484(3) . ?
N8 C30 1.297(3) . ?
C1 C2 1.397(11) . ?
C2 C3A 1.364(13) . ?
C2 C3B 1.474(13) . ?
C3A C4 1.557(13) . ?
C3B C4 1.533(12) . ?
C4 C5 1.477(9) . ?
C5 C6 1.519(7) . ?
C7 C8 1.362(4) . ?
C8 C9 1.479(4) . ?
C10 C11 1.430(4) . ?
C11 C12 1.459(3) . ?
C11 C20 1.411(4) . ?
C12 C13 1.417(4) . ?
C12 C17 1.421(5) . ?
C13 C14 1.381(4) . ?
C14 C15 1.390(6) . ?
C15 C16 1.358(6) . ?
C16 C17 1.419(4) . ?
C17 C18 1.420(5) . ?
C18 C19 1.351(4) . ?
C19 C20 1.434(4) . ?
C21A C22A 1.530(13) . ?
C21B C22B 1.536(18) . ?
C22A C23 1.502(11) . ?
C22B C23 1.543(18) . ?
C23 C24A 1.562(8) . ?
C23 C24B 1.648(11) . ?
C24A C25A 1.528(10) . ?
C24B C25B 1.484(13) . ?
C25A C26 1.588(8) . ?
C25B C26 1.460(9) . ?
C27 C28 1.366(4) . ?
C28 C29 1.483(4) . ?
C30 C31 1.434(3) . ?
C31 C32 1.453(3) . ?
C31 C40 1.413(3) . ?
C32 C33 1.414(4) . ?
C32 C37 1.422(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.392(5) . ?
C35 C36 1.361(5) . ?
C36 C37 1.416(4) . ?
C37 C38 1.421(4) . ?
C38 C39 1.357(4) . ?
C39 C40 1.436(3) . ?
C41 C42 1.400(4) . ?
C41 C46 1.399(4) . ?
C41 B1 1.642(4) . ?
C42 C43 1.399(4) . ?
C43 C44 1.368(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.394(4) . ?
C47 C48 1.401(3) . ?
C47 C52 1.407(3) . ?
C47 B1 1.640(4) . ?
C48 C49 1.390(4) . ?
C49 C50 1.386(4) . ?
C50 C51 1.376(5) . ?
C51 C52 1.388(4) . ?
C53 C54 1.396(4) . ?
C53 C58 1.404(4) . ?
C53 B1 1.643(4) . ?
C54 C55 1.391(4) . ?
C55 C56 1.369(5) . ?
C56 C57 1.368(5) . ?
C57 C58 1.389(4) . ?
C59 C60 1.400(3) . ?
C59 C64 1.400(3) . ?
C59 B1 1.649(4) . ?
C60 C61 1.387(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.378(5) . ?
C63 C64 1.393(4) . ?

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
O1 Fe1 O2 95.33(8) . . ?
O1 Fe1 N3 171.23(8) . . ?
O1 Fe1 N4 92.68(8) . . ?
O1 Fe1 N7 90.20(8) . . ?
O1 Fe1 N8 88.13(8) . . ?
O2 Fe1 N3 91.03(8) . . ?
O2 Fe1 N4 89.13(8) . . ?
O2 Fe1 N7 171.54(8) . . ?
O2 Fe1 N8 92.14(7) . . ?
N4 Fe1 N3 81.36(8) . . ?
N4 Fe1 N7 97.02(8) . . ?
N7 Fe1 N3 84.19(8) . . ?
N8 Fe1 N3 97.68(8) . . ?
N8 Fe1 N4 178.43(8) . . ?
N8 Fe1 N7 81.63(8) . . ?
C20 O1 Fe1 128.11(16) . . ?
C40 O2 Fe1 128.35(15) . . ?
N2 N1 C6 120.0(3) . . ?
N2 N1 C7 112.2(2) . . ?
C7 N1 C6 127.7(3) . . ?
N3 N2 N1 105.1(2) . . ?
N2 N3 Fe1 132.57(16) . . ?
N2 N3 C8 110.9(2) . . ?
C8 N3 Fe1 116.25(16) . . ?
C9 N4 Fe1 117.60(15) . . ?
C10 N4 Fe1 125.89(17) . . ?
C10 N4 C9 116.5(2) . . ?
N6 N5 C26 120.2(2) . . ?
N6 N5 C27 112.2(2) . . ?
C27 N5 C26 127.5(3) . . ?
N7 N6 N5 105.2(2) . . ?
N6 N7 Fe1 132.68(16) . . ?
N6 N7 C28 110.8(2) . . ?
C28 N7 Fe1 116.22(16) . . ?
C29 N8 Fe1 117.23(15) . . ?
C30 N8 Fe1 126.10(16) . . ?
C30 N8 C29 116.59(19) . . ?
C1 C2 C3B 122.3(12) . . ?
C3A C2 C1 136.0(11) . . ?
C2 C3A C4 118.2(9) . . ?
C2 C3B C4 113.0(10) . . ?
C5 C4 C3A 94.3(7) . . ?
C5 C4 C3B 130.6(7) . . ?
C4 C5 C6 116.7(5) . . ?
N1 C6 C5 111.5(3) . . ?
N1 C7 C8 105.1(2) . . ?
N3 C8 C7 106.6(2) . . ?
N3 C8 C9 117.3(2) . . ?
C7 C8 C9 136.1(2) . . ?
C8 C9 N4 107.36(19) . . ?
N4 C10 C11 125.8(2) . . ?
C10 C11 C12 119.4(2) . . ?
C20 C11 C10 121.2(2) . . ?
C20 C11 C12 119.4(2) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C11 118.9(3) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C15 121.4(4) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 121.6(4) . . ?
C16 C17 C12 119.2(4) . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 C12 119.3(3) . . ?
C19 C18 C17 121.9(3) . . ?
C18 C19 C20 120.9(3) . . ?
O1 C20 C11 125.7(2) . . ?
O1 C20 C19 114.9(2) . . ?
C11 C20 C19 119.4(2) . . ?
C23 C22A C21A 111.7(10) . . ?
C21B C22B C23 108(2) . . ?
C22A C23 C24A 105.7(8) . . ?
C22B C23 C24B 101.7(12) . . ?
C25A C24A C23 102.3(6) . . ?
C25B C24B C23 108.0(8) . . ?
C24A C25A C26 110.2(5) . . ?
C26 C25B C24B 110.1(8) . . ?
N5 C26 C25A 108.1(3) . . ?
C25B C26 N5 117.4(4) . . ?
N5 C27 C28 104.7(2) . . ?
N7 C28 C27 107.0(2) . . ?
N7 C28 C29 117.3(2) . . ?
C27 C28 C29 135.6(2) . . ?
C28 C29 N8 107.5(2) . . ?
N8 C30 C31 125.9(2) . . ?
C30 C31 C32 119.6(2) . . ?
C40 C31 C30 120.6(2) . . ?
C40 C31 C32 119.8(2) . . ?
C33 C32 C31 123.6(2) . . ?
C33 C32 C37 117.3(2) . . ?
C37 C32 C31 119.1(2) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 121.2(3) . . ?
C36 C35 C34 119.3(3) . . ?
C35 C36 C37 121.3(3) . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 C32 119.0(2) . . ?
C39 C38 C37 122.0(3) . . ?
C38 C39 C40 121.0(3) . . ?
O2 C40 C31 125.6(2) . . ?
O2 C40 C39 115.5(2) . . ?
C31 C40 C39 118.9(2) . . ?
C42 C41 B1 123.1(2) . . ?
C46 C41 C42 115.4(2) . . ?
C46 C41 B1 121.0(2) . . ?
C43 C42 C41 122.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 C45 119.5(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 122.6(3) . . ?
C48 C47 C52 114.6(2) . . ?
C48 C47 B1 122.0(2) . . ?
C52 C47 B1 122.8(2) . . ?
C49 C48 C47 123.3(2) . . ?
C50 C49 C48 119.7(3) . . ?
C51 C50 C49 119.0(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C47 122.7(3) . . ?
C54 C53 C58 114.6(2) . . ?
C54 C53 B1 123.5(2) . . ?
C58 C53 B1 121.6(2) . . ?
C55 C54 C53 123.1(3) . . ?
C56 C55 C54 120.1(3) . . ?
C57 C56 C55 119.0(3) . . ?
C56 C57 C58 120.8(3) . . ?
C57 C58 C53 122.4(3) . . ?
C60 C59 C64 115.4(2) . . ?
C60 C59 B1 122.0(2) . . ?
C64 C59 B1 122.3(2) . . ?
C61 C60 C59 123.3(3) . . ?
C62 C61 C60 119.4(3) . . ?
C63 C62 C61 119.4(3) . . ?
C62 C63 C64 120.5(3) . . ?
C63 C64 C59 122.0(3) . . ?
C41 B1 C53 111.7(2) . . ?
C41 B1 C59 112.52(19) . . ?
C47 B1 C41 103.09(19) . . ?
C47 B1 C53 113.60(19) . . ?
C47 B1 C59 112.95(19) . . ?
C53 B1 C59 103.34(19) . . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.071
_oxdiff_exptl_absorpt_empirical_full_min 0.903
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_275K
_database_code_depnum_ccdc_archive 'CCDC 2331990'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.3772(4)
_cell_length_b                   14.6177(5)
_cell_length_c                   16.1449(3)
_cell_angle_alpha                98.821(2)
_cell_angle_beta                 96.291(2)
_cell_angle_gamma                118.781(3)
_cell_volume                     2872.06(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13779
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25823
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.865
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      275(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0566287000
_diffrn_orient_matrix_UB_12      0.0323137000
_diffrn_orient_matrix_UB_13      0.0027977000
_diffrn_orient_matrix_UB_21      -0.0043823000
_diffrn_orient_matrix_UB_22      0.0467460000
_diffrn_orient_matrix_UB_23      0.0071954000
_diffrn_orient_matrix_UB_31      0.0095456000
_diffrn_orient_matrix_UB_32      0.0041596000
_diffrn_orient_matrix_UB_33      0.0448313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10933
_reflns_number_total             15240
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.095
_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)+(0.0951P)²+1.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.53 with sigma of 0.02
 C2-C3A
 1.53 with sigma of 0.02
 C2-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
 C21A-C22A
 1.53 with sigma of 0.02
 C21B-C22B
 1.53 with sigma of 0.02
 C22A-C23
 1.53 with sigma of 0.02
 C22B-C23
 1.53 with sigma of 0.02
 C23-C24A
 1.53 with sigma of 0.02
 C23-C24B
 1.53 with sigma of 0.02
 C24A-C25A
 1.53 with sigma of 0.02
 C24B-C25B
 1.53 with sigma of 0.02
 C25A-C26
 1.53 with sigma of 0.02
 C25B-C26
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
3. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(3)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
 C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C22A(H22A,H22B),
 C22B(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B), C24B(H24C,
 H24D), C25A(H25A,H25B), C25B(H25C,H25D), C26(H26A,H26B), C26(H26C,H26D),
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F)
;
_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 0.32610(3) 0.16348(3) 0.74817(2) 0.04225(12) Uani 1 1 d . . . . .
O1 O 0.28902(18) 0.02160(16) 0.70159(13) 0.0574(5) Uani 1 1 d . . . . .
O2 O 0.47210(16) 0.21406(17) 0.79589(13) 0.0565(5) Uani 1 1 d . . . . .
N1 N 0.3609(3) 0.4623(2) 0.8165(2) 0.0725(8) Uani 1 1 d . . . . .
N2 N 0.3418(2) 0.3722(2) 0.83905(17) 0.0624(6) Uani 1 1 d . . . . .
N3 N 0.35155(19) 0.31424(19) 0.77303(14) 0.0488(5) Uani 1 1 d . . . . .
N4 N 0.36192(19) 0.20359(19) 0.63788(14) 0.0485(5) Uani 1 1 d . . . . .
N5 N 0.0122(2) 0.0944(2) 0.6767(2) 0.0663(7) Uani 1 1 d . . . . .
N6 N 0.1070(2) 0.1217(2) 0.65461(17) 0.0594(6) Uani 1 1 d . . . . .
N7 N 0.16834(18) 0.12102(19) 0.72149(14) 0.0477(5) Uani 1 1 d . . . . .
N8 N 0.28446(18) 0.12657(19) 0.85757(14) 0.0468(5) Uani 1 1 d . . . . .
C1 C 0.0591(10) 0.3814(13) 1.0796(9) 0.301(10) Uani 1 1 d D . . . .
H1A H 0.110541 0.360277 1.096768 0.451 Uiso 1 1 calc GR . . . .
H1B H -0.012234 0.327197 1.082575 0.451 Uiso 1 1 calc GR . . . .
H1C H 0.078252 0.448280 1.117200 0.451 Uiso 1 1 calc GR . . . .
C2 C 0.0600(12) 0.3942(15) 0.9929(12) 0.323(10) Uani 1 1 d D . . . .
H2AA H 0.029059 0.322641 0.956704 0.388 Uiso 0.645(12) 1 calc R . P A 1
H2AB H 0.008816 0.417796 0.979505 0.388 Uiso 0.645(12) 1 calc R . P A 1
H2BC H 0.080204 0.468146 0.994562 0.388 Uiso 0.355(12) 1 calc R . P A 2
H2BD H -0.014142 0.349639 0.960394 0.388 Uiso 0.355(12) 1 calc R . P A 2
C3A C 0.1535(11) 0.4607(10) 0.9638(9) 0.214(8) Uani 0.645(12) 1 d D . P A 1
H3AA H 0.214818 0.460561 0.995448 0.257 Uiso 0.645(12) 1 calc R . P A 1
H3AB H 0.167107 0.533570 0.978269 0.257 Uiso 0.645(12) 1 calc R . P A 1
C3B C 0.1287(17) 0.3704(17) 0.9431(13) 0.214(8) Uani 0.355(12) 1 d D . P A 2
H3BA H 0.092655 0.293784 0.918418 0.257 Uiso 0.355(12) 1 calc R . P A 2
H3BB H 0.196988 0.391923 0.980469 0.257 Uiso 0.355(12) 1 calc R . P A 2
C4 C 0.1509(8) 0.4323(10) 0.8700(7) 0.196(5) Uani 1 1 d D . . . .
H4AA H 0.162344 0.371977 0.856263 0.235 Uiso 0.645(12) 1 calc R . P A 1
H4AB H 0.082083 0.414356 0.835668 0.235 Uiso 0.645(12) 1 calc R . P A 1
H4BC H 0.137005 0.377527 0.820169 0.235 Uiso 0.355(12) 1 calc R . P A 2
H4BD H 0.089995 0.443966 0.861181 0.235 Uiso 0.355(12) 1 calc R . P A 2
C5 C 0.2413(8) 0.5309(7) 0.8550(5) 0.171(4) Uani 1 1 d D . . . .
H5A H 0.243181 0.592424 0.889594 0.205 Uiso 1 1 calc R . . . .
H5B H 0.224837 0.531925 0.795377 0.205 Uiso 1 1 calc R . . . .
C6 C 0.3518(5) 0.5454(4) 0.8738(3) 0.1105(17) Uani 1 1 d D . . . .
H6A H 0.404408 0.615693 0.867312 0.133 Uiso 1 1 calc R . . . .
H6B H 0.368871 0.542622 0.932814 0.133 Uiso 1 1 calc R . . . .
C7 C 0.3833(3) 0.4633(3) 0.7380(3) 0.0741(10) Uani 1 1 d . . . . .
H7 H 0.399906 0.517923 0.709233 0.089 Uiso 1 1 calc R . . . .
C8 C 0.3763(3) 0.3669(2) 0.70950(19) 0.0561(7) Uani 1 1 d . . . . .
C9 C 0.3894(3) 0.3128(3) 0.6303(2) 0.0700(9) Uani 1 1 d . . . . .
H9A H 0.341606 0.308808 0.580800 0.084 Uiso 1 1 calc R . . . .
H9B H 0.463658 0.352600 0.623124 0.084 Uiso 1 1 calc R . . . .
C10 C 0.3662(2) 0.1428(3) 0.57272(17) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.387844 0.172905 0.526559 0.062 Uiso 1 1 calc R . . . .
C11 C 0.3410(2) 0.0340(3) 0.56475(17) 0.0529(7) Uani 1 1 d . . . . .
C12 C 0.3587(3) -0.0199(3) 0.48985(19) 0.0637(9) Uani 1 1 d . . . . .
C13 C 0.4057(3) 0.0309(4) 0.4253(2) 0.0783(11) Uani 1 1 d . . . . .
H13 H 0.423537 0.101674 0.428311 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4253(4) -0.0230(5) 0.3578(2) 0.1000(17) Uani 1 1 d . . . . .
H14 H 0.456727 0.011899 0.316227 0.120 Uiso 1 1 calc R . . . .
C15 C 0.3983(4) -0.1299(6) 0.3515(3) 0.111(2) Uani 1 1 d . . . . .
H15 H 0.412504 -0.165399 0.306205 0.133 Uiso 1 1 calc R . . . .
C16 C 0.3514(4) -0.1816(5) 0.4115(3) 0.1009(17) Uani 1 1 d . . . . .
H16 H 0.332755 -0.252880 0.406209 0.121 Uiso 1 1 calc R . . . .
C17 C 0.3302(3) -0.1294(4) 0.4818(2) 0.0796(12) Uani 1 1 d . . . . .
C18 C 0.2834(3) -0.1828(3) 0.5458(3) 0.0810(11) Uani 1 1 d . . . . .
H18 H 0.261679 -0.255052 0.538982 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2696(3) -0.1316(3) 0.6161(2) 0.0704(9) Uani 1 1 d . . . . .
H19 H 0.239323 -0.168978 0.656840 0.085 Uiso 1 1 calc R . . . .
C20 C 0.3009(2) -0.0208(2) 0.62896(19) 0.0546(7) Uani 1 1 d . . . . .
C21A C 0.0504(18) 0.5725(12) 0.6385(16) 0.320(13) Uani 0.726(10) 1 d D . P B 1
H21A H 0.004872 0.575821 0.592334 0.479 Uiso 0.726(10) 1 calc GR . P B 1
H21B H 0.121661 0.634960 0.650566 0.479 Uiso 0.726(10) 1 calc GR . P B 1
H21C H 0.019935 0.570200 0.688717 0.479 Uiso 0.726(10) 1 calc GR . P B 1
C21B C -0.059(5) 0.523(3) 0.680(4) 0.320(13) Uani 0.274(10) 1 d D . P B 2
H21D H -0.034021 0.525435 0.626847 0.479 Uiso 0.274(10) 1 calc GR . P B 2
H21E H -0.009815 0.588543 0.721690 0.479 Uiso 0.274(10) 1 calc GR . P B 2
H21F H -0.130063 0.514504 0.670267 0.479 Uiso 0.274(10) 1 calc GR . P B 2
C22A C 0.0580(14) 0.4722(11) 0.6132(11) 0.251(8) Uani 0.726(10) 1 d D . P B 1
H22A H 0.043719 0.450757 0.551113 0.301 Uiso 0.726(10) 1 calc R . P B 1
H22B H 0.131406 0.489152 0.635136 0.301 Uiso 0.726(10) 1 calc R . P B 1
C22B C -0.064(4) 0.428(3) 0.712(2) 0.251(8) Uani 0.274(10) 1 d D . P B 2
H22C H -0.137699 0.375817 0.713626 0.301 Uiso 0.274(10) 1 calc R . P B 2
H22D H -0.018567 0.451673 0.768960 0.301 Uiso 0.274(10) 1 calc R . P B 2
C23 C -0.0204(10) 0.3790(7) 0.6461(6) 0.198(4) Uani 1 1 d D . . . .
H23A H -0.094570 0.352055 0.617192 0.238 Uiso 0.585(6) 1 calc R . P B 1
H23B H -0.013893 0.400954 0.707313 0.238 Uiso 0.585(6) 1 calc R . P B 1
H23C H 0.058125 0.420734 0.655179 0.238 Uiso 0.415(6) 1 calc R . P B 2
H23D H -0.052449 0.371790 0.587704 0.238 Uiso 0.415(6) 1 calc R . P B 2
C24A C 0.0115(8) 0.2915(7) 0.6265(6) 0.110(3) Uani 0.585(6) 1 d D . P B 1
H24A H 0.011924 0.273725 0.566200 0.132 Uiso 0.585(6) 1 calc R . P B 1
H24B H 0.082110 0.314190 0.660579 0.132 Uiso 0.585(6) 1 calc R . P B 1
C24B C -0.0617(14) 0.2628(10) 0.6692(8) 0.110(3) Uani 0.415(6) 1 d D . P B 2
H24C H -0.015564 0.270435 0.721434 0.132 Uiso 0.415(6) 1 calc R . P B 2
H24D H -0.135600 0.232711 0.677567 0.132 Uiso 0.415(6) 1 calc R . P B 2
C25A C -0.0798(6) 0.1960(7) 0.6524(6) 0.088(2) Uani 0.585(6) 1 d D . P B 1
H25A H -0.149768 0.185855 0.628082 0.106 Uiso 0.585(6) 1 calc R . P B 1
H25B H -0.070434 0.210448 0.714317 0.106 Uiso 0.585(6) 1 calc R . P B 1
C25B C -0.0561(9) 0.1918(9) 0.5960(7) 0.088(2) Uani 0.415(6) 1 d D . P B 2
H25C H -0.110264 0.175987 0.546063 0.106 Uiso 0.415(6) 1 calc R . P B 2
H25D H 0.014873 0.227969 0.581850 0.106 Uiso 0.415(6) 1 calc R . P B 2
C26 C -0.0754(3) 0.0919(4) 0.6184(3) 0.0927(13) Uani 1 1 d D . . . .
H26A H -0.144250 0.028521 0.616663 0.111 Uiso 0.585(6) 1 calc R . P B 1
H26B H -0.061643 0.089365 0.560875 0.111 Uiso 0.585(6) 1 calc R . P B 1
H26C H -0.093919 0.039349 0.565581 0.111 Uiso 0.415(6) 1 calc R . P B 2
H26D H -0.138714 0.065734 0.644027 0.111 Uiso 0.415(6) 1 calc R . P B 2
C27 C 0.0119(3) 0.0767(3) 0.7557(2) 0.0680(9) Uani 1 1 d . . . . .
H27 H -0.045073 0.056560 0.784378 0.082 Uiso 1 1 calc R . . . .
C28 C 0.1134(2) 0.0946(3) 0.7850(2) 0.0551(7) Uani 1 1 d . . . . .
C29 C 0.1712(3) 0.0918(4) 0.8654(2) 0.0723(10) Uani 1 1 d . . . . .
H29A H 0.135924 0.019627 0.874503 0.087 Uiso 1 1 calc R . . . .
H29B H 0.170443 0.139613 0.913850 0.087 Uiso 1 1 calc R . . . .
C30 C 0.3467(2) 0.1250(2) 0.92194(17) 0.0493(6) Uani 1 1 d . . . . .
H30 H 0.314831 0.099860 0.966920 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4593(2) 0.1581(2) 0.93005(17) 0.0486(6) Uani 1 1 d . . . . .
C32 C 0.5152(3) 0.1446(2) 1.00358(18) 0.0552(7) Uani 1 1 d . . . . .
C33 C 0.4632(3) 0.0922(3) 1.06548(19) 0.0636(8) Uani 1 1 d . . . . .
H33 H 0.389549 0.067135 1.061553 0.076 Uiso 1 1 calc R . . . .
C34 C 0.5198(4) 0.0776(3) 1.1315(2) 0.0786(11) Uani 1 1 d . . . . .
H34 H 0.483363 0.042525 1.171284 0.094 Uiso 1 1 calc R . . . .
C35 C 0.6298(4) 0.1138(4) 1.1403(2) 0.0857(13) Uani 1 1 d . . . . .
H35 H 0.666511 0.102473 1.185024 0.103 Uiso 1 1 calc R . . . .
C36 C 0.6836(4) 0.1664(4) 1.0825(3) 0.0836(12) Uani 1 1 d . . . . .
H36 H 0.757570 0.191665 1.088731 0.100 Uiso 1 1 calc R . . . .
C37 C 0.6288(3) 0.1833(3) 1.0130(2) 0.0660(9) Uani 1 1 d . . . . .
C38 C 0.6833(3) 0.2340(3) 0.9506(2) 0.0712(9) Uani 1 1 d . . . . .
H38 H 0.757627 0.260915 0.957667 0.085 Uiso 1 1 calc R . . . .
C39 C 0.6305(3) 0.2444(3) 0.8815(2) 0.0651(8) Uani 1 1 d . . . . .
H39 H 0.669213 0.278557 0.842365 0.078 Uiso 1 1 calc R . . . .
C40 C 0.5161(2) 0.2039(2) 0.86752(19) 0.0523(6) Uani 1 1 d . . . . .
C41 C 0.6831(2) 0.6694(2) 0.80041(19) 0.0541(7) Uani 1 1 d . . . . .
C42 C 0.6502(3) 0.6724(3) 0.8783(2) 0.0664(8) Uani 1 1 d . . . . .
H42 H 0.651062 0.734013 0.904930 0.080 Uiso 1 1 calc R . . . .
C43 C 0.6158(3) 0.5861(3) 0.9181(3) 0.0824(11) Uani 1 1 d . . . . .
H43 H 0.595035 0.591489 0.970365 0.099 Uiso 1 1 calc R . . . .
C44 C 0.6126(4) 0.4940(3) 0.8802(3) 0.0885(13) Uani 1 1 d . . . . .
H44 H 0.588657 0.436257 0.906026 0.106 Uiso 1 1 calc R . . . .
C45 C 0.6447(4) 0.4875(3) 0.8044(3) 0.0844(12) Uani 1 1 d . . . . .
H45 H 0.643677 0.425418 0.778730 0.101 Uiso 1 1 calc R . . . .
C46 C 0.6794(3) 0.5740(3) 0.7650(2) 0.0683(9) Uani 1 1 d . . . . .
H46 H 0.700881 0.567680 0.713139 0.082 Uiso 1 1 calc R . . . .
C47 C 0.5916(2) 0.7189(2) 0.68302(17) 0.0469(6) Uani 1 1 d . . . . .
C48 C 0.5123(2) 0.7380(2) 0.71014(19) 0.0548(7) Uani 1 1 d . . . . .
H48 H 0.529987 0.783374 0.763657 0.066 Uiso 1 1 calc R . . . .
C49 C 0.4084(3) 0.6925(3) 0.6612(2) 0.0669(8) Uani 1 1 d . . . . .
H49 H 0.358250 0.707902 0.681773 0.080 Uiso 1 1 calc R . . . .
C50 C 0.3795(3) 0.6238(3) 0.5810(2) 0.0742(10) Uani 1 1 d . . . . .
H50 H 0.310286 0.593320 0.547294 0.089 Uiso 1 1 calc R . . . .
C51 C 0.4549(3) 0.6016(3) 0.5525(2) 0.0700(9) Uani 1 1 d . . . . .
H51 H 0.436217 0.554926 0.499478 0.084 Uiso 1 1 calc R . . . .
C52 C 0.5581(3) 0.6483(2) 0.60207(19) 0.0581(7) Uani 1 1 d . . . . .
H52 H 0.607550 0.632340 0.580994 0.070 Uiso 1 1 calc R . . . .
C53 C 0.8069(2) 0.7807(2) 0.69530(19) 0.0528(6) Uani 1 1 d . . . . .
C54 C 0.8127(3) 0.8121(3) 0.6176(2) 0.0641(8) Uani 1 1 d . . . . .
H54 H 0.755149 0.817052 0.590966 0.077 Uiso 1 1 calc R . . . .
C55 C 0.9000(4) 0.8362(4) 0.5781(3) 0.0873(12) Uani 1 1 d . . . . .
H55 H 0.898373 0.853150 0.525006 0.105 Uiso 1 1 calc R . . . .
C56 C 0.9888(4) 0.8349(4) 0.6174(3) 0.0958(14) Uani 1 1 d . . . . .
H56 H 1.049131 0.854470 0.592752 0.115 Uiso 1 1 calc R . . . .
C57 C 0.9870(3) 0.8046(4) 0.6934(3) 0.0927(13) Uani 1 1 d . . . . .
H57 H 1.046031 0.801634 0.719839 0.111 Uiso 1 1 calc R . . . .
C58 C 0.8982(3) 0.7779(3) 0.7316(2) 0.0722(9) Uani 1 1 d . . . . .
H58 H 0.899507 0.757489 0.783299 0.087 Uiso 1 1 calc R . . . .
C59 C 0.7567(2) 0.8820(2) 0.81038(16) 0.0462(6) Uani 1 1 d . . . . .
C60 C 0.7340(2) 0.9588(2) 0.78606(19) 0.0527(6) Uani 1 1 d . . . . .
H60 H 0.687037 0.939406 0.733847 0.063 Uiso 1 1 calc R . . . .
C61 C 0.7784(3) 1.0621(3) 0.8362(2) 0.0664(8) Uani 1 1 d . . . . .
H61 H 0.760804 1.110038 0.817551 0.080 Uiso 1 1 calc R . . . .
C62 C 0.8482(3) 1.0930(3) 0.9133(2) 0.0730(10) Uani 1 1 d . . . . .
H62 H 0.876780 1.161337 0.948021 0.088 Uiso 1 1 calc R . . . .
C63 C 0.8759(3) 1.0215(3) 0.9390(2) 0.0706(9) Uani 1 1 d . . . . .
H63 H 0.925078 1.042856 0.990367 0.085 Uiso 1 1 calc R . . . .
C64 C 0.8307(3) 0.9183(3) 0.88854(18) 0.0569(7) Uani 1 1 d . . . . .
H64 H 0.850238 0.871590 0.907252 0.068 Uiso 1 1 calc R . . . .
B1 B 0.7095(3) 0.7632(3) 0.7468(2) 0.0473(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.876(2) . ?
Fe1 O2 1.877(2) . ?
Fe1 N3 2.018(2) . ?
Fe1 N4 2.002(2) . ?
Fe1 N7 2.016(2) . ?
Fe1 N8 1.996(2) . ?
O1 C20 1.308(4) . ?
O2 C40 1.320(4) . ?
N1 N2 1.328(4) . ?
N1 C6 1.477(5) . ?
N1 C7 1.342(5) . ?
N2 N3 1.321(3) . ?
N3 C8 1.353(4) . ?
N4 C9 1.477(4) . ?
N4 C10 1.296(4) . ?
N5 N6 1.330(4) . ?
N5 C26 1.470(4) . ?
N5 C27 1.340(4) . ?
N6 N7 1.322(3) . ?
N7 C28 1.352(4) . ?
N8 C29 1.481(4) . ?
N8 C30 1.306(3) . ?
C1 C2 1.441(14) . ?
C2 C3A 1.412(14) . ?
C2 C3B 1.470(18) . ?
C3A C4 1.499(13) . ?
C3B C4 1.564(16) . ?
C4 C5 1.482(11) . ?
C5 C6 1.486(8) . ?
C7 C8 1.365(5) . ?
C8 C9 1.478(5) . ?
C10 C11 1.432(4) . ?
C11 C12 1.455(4) . ?
C11 C20 1.410(4) . ?
C12 C13 1.415(5) . ?
C12 C17 1.428(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.399(8) . ?
C15 C16 1.357(8) . ?
C16 C17 1.413(5) . ?
C17 C18 1.423(6) . ?
C18 C19 1.348(5) . ?
C19 C20 1.429(5) . ?
C21A C22A 1.519(15) . ?
C21B C22B 1.535(19) . ?
C22A C23 1.511(13) . ?
C22B C23 1.539(19) . ?
C23 C24A 1.556(10) . ?
C23 C24B 1.627(13) . ?
C24A C25A 1.542(11) . ?
C24B C25B 1.486(15) . ?
C25A C26 1.570(9) . ?
C25B C26 1.462(10) . ?
C27 C28 1.366(4) . ?
C28 C29 1.480(4) . ?
C30 C31 1.432(4) . ?
C31 C32 1.453(4) . ?
C31 C40 1.413(4) . ?
C32 C33 1.411(5) . ?
C32 C37 1.429(5) . ?
C33 C34 1.375(5) . ?
C34 C35 1.387(6) . ?
C35 C36 1.366(6) . ?
C36 C37 1.420(5) . ?
C37 C38 1.421(5) . ?
C38 C39 1.349(5) . ?
C39 C40 1.431(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.398(4) . ?
C41 B1 1.645(4) . ?
C42 C43 1.402(5) . ?
C43 C44 1.368(6) . ?
C44 C45 1.359(6) . ?
C45 C46 1.401(5) . ?
C47 C48 1.396(4) . ?
C47 C52 1.405(4) . ?
C47 B1 1.646(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.392(5) . ?
C50 C51 1.377(5) . ?
C51 C52 1.380(5) . ?
C53 C54 1.398(4) . ?
C53 C58 1.399(5) . ?
C53 B1 1.641(4) . ?
C54 C55 1.387(5) . ?
C55 C56 1.370(6) . ?
C56 C57 1.366(7) . ?
C57 C58 1.390(6) . ?
C59 C60 1.407(4) . ?
C59 C64 1.401(4) . ?
C59 B1 1.642(4) . ?
C60 C61 1.387(4) . ?
C61 C62 1.370(5) . ?
C62 C63 1.385(5) . ?
C63 C64 1.387(4) . ?

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
O1 Fe1 O2 96.49(9) . . ?
O1 Fe1 N3 167.85(9) . . ?
O1 Fe1 N4 90.72(9) . . ?
O1 Fe1 N7 90.37(10) . . ?
O1 Fe1 N8 91.12(9) . . ?
O2 Fe1 N3 91.21(10) . . ?
O2 Fe1 N4 92.05(9) . . ?
O2 Fe1 N7 168.25(9) . . ?
O2 Fe1 N8 90.44(9) . . ?
N4 Fe1 N3 79.59(9) . . ?
N4 Fe1 N7 97.40(9) . . ?
N7 Fe1 N3 83.70(10) . . ?
N8 Fe1 N3 98.23(9) . . ?
N8 Fe1 N4 176.72(9) . . ?
N8 Fe1 N7 79.87(9) . . ?
C20 O1 Fe1 130.4(2) . . ?
C40 O2 Fe1 130.27(18) . . ?
N2 N1 C6 120.6(4) . . ?
N2 N1 C7 112.1(3) . . ?
C7 N1 C6 127.3(4) . . ?
N3 N2 N1 105.3(3) . . ?
N2 N3 Fe1 132.3(2) . . ?
N2 N3 C8 110.8(2) . . ?
C8 N3 Fe1 116.68(19) . . ?
C9 N4 Fe1 117.85(19) . . ?
C10 N4 Fe1 125.6(2) . . ?
C10 N4 C9 116.5(2) . . ?
N6 N5 C26 120.2(3) . . ?
N6 N5 C27 112.3(3) . . ?
C27 N5 C26 127.4(3) . . ?
N7 N6 N5 105.0(2) . . ?
N6 N7 Fe1 132.32(19) . . ?
N6 N7 C28 110.8(2) . . ?
C28 N7 Fe1 116.60(18) . . ?
C29 N8 Fe1 117.73(18) . . ?
C30 N8 Fe1 125.82(19) . . ?
C30 N8 C29 116.4(2) . . ?
C1 C2 C3B 120.9(19) . . ?
C3A C2 C1 124.8(16) . . ?
C2 C3A C4 117.0(11) . . ?
C2 C3B C4 109.8(15) . . ?
C5 C4 C3A 104.0(9) . . ?
C5 C4 C3B 136.7(12) . . ?
C4 C5 C6 117.0(7) . . ?
N1 C6 C5 112.2(4) . . ?
N1 C7 C8 105.2(3) . . ?
N3 C8 C7 106.7(3) . . ?
N3 C8 C9 117.9(3) . . ?
C7 C8 C9 135.5(3) . . ?
N4 C9 C8 107.9(2) . . ?
N4 C10 C11 126.5(3) . . ?
C10 C11 C12 119.3(3) . . ?
C20 C11 C10 121.0(3) . . ?
C20 C11 C12 119.7(3) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C11 118.5(3) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C15 120.5(5) . . ?
C16 C15 C14 120.0(4) . . ?
C15 C16 C17 121.4(5) . . ?
C16 C17 C12 119.3(5) . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 C12 119.2(3) . . ?
C19 C18 C17 121.9(4) . . ?
C18 C19 C20 121.0(4) . . ?
O1 C20 C11 125.1(3) . . ?
O1 C20 C19 115.5(3) . . ?
C11 C20 C19 119.4(3) . . ?
C23 C22A C21A 113.4(13) . . ?
C21B C22B C23 104(3) . . ?
C22A C23 C24A 105.7(11) . . ?
C22B C23 C24B 99.6(15) . . ?
C25A C24A C23 102.0(8) . . ?
C25B C24B C23 107.2(10) . . ?
C24A C25A C26 109.1(7) . . ?
C26 C25B C24B 109.8(9) . . ?
N5 C26 C25A 108.2(4) . . ?
C25B C26 N5 118.2(5) . . ?
N5 C27 C28 105.1(3) . . ?
N7 C28 C27 106.8(3) . . ?
N7 C28 C29 117.8(3) . . ?
C27 C28 C29 135.4(3) . . ?
C28 C29 N8 107.9(2) . . ?
N8 C30 C31 126.4(3) . . ?
C30 C31 C32 119.4(3) . . ?
C40 C31 C30 120.7(3) . . ?
C40 C31 C32 120.0(3) . . ?
C33 C32 C31 123.9(3) . . ?
C33 C32 C37 117.5(3) . . ?
C37 C32 C31 118.6(3) . . ?
C34 C33 C32 121.1(4) . . ?
C33 C34 C35 121.6(4) . . ?
C36 C35 C34 119.2(4) . . ?
C35 C36 C37 121.4(4) . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 C38 121.7(4) . . ?
C38 C37 C32 119.0(3) . . ?
C39 C38 C37 122.1(3) . . ?
C38 C39 C40 121.1(3) . . ?
O2 C40 C31 125.0(3) . . ?
O2 C40 C39 116.0(3) . . ?
C31 C40 C39 119.0(3) . . ?
C42 C41 C46 114.9(3) . . ?
C42 C41 B1 123.4(3) . . ?
C46 C41 B1 121.2(3) . . ?
C41 C42 C43 122.5(4) . . ?
C44 C43 C42 120.2(4) . . ?
C45 C44 C43 119.5(4) . . ?
C44 C45 C46 120.2(4) . . ?
C41 C46 C45 122.7(4) . . ?
C48 C47 C52 114.9(3) . . ?
C48 C47 B1 121.9(2) . . ?
C52 C47 B1 122.7(3) . . ?
C49 C48 C47 123.2(3) . . ?
C48 C49 C50 119.6(3) . . ?
C51 C50 C49 119.0(3) . . ?
C50 C51 C52 120.4(3) . . ?
C51 C52 C47 122.9(3) . . ?
C54 C53 C58 114.3(3) . . ?
C54 C53 B1 123.5(3) . . ?
C58 C53 B1 121.7(3) . . ?
C55 C54 C53 123.3(4) . . ?
C56 C55 C54 120.1(4) . . ?
C57 C56 C55 118.8(4) . . ?
C56 C57 C58 120.8(4) . . ?
C57 C58 C53 122.5(4) . . ?
C60 C59 B1 122.0(2) . . ?
C64 C59 C60 115.0(3) . . ?
C64 C59 B1 122.7(3) . . ?
C61 C60 C59 123.2(3) . . ?
C62 C61 C60 119.7(3) . . ?
C61 C62 C63 119.5(3) . . ?
C62 C63 C64 120.4(3) . . ?
C63 C64 C59 122.2(3) . . ?
C41 B1 C47 103.0(2) . . ?
C53 B1 C41 111.9(2) . . ?
C53 B1 C47 113.5(2) . . ?
C53 B1 C59 103.5(2) . . ?
C59 B1 C41 112.2(2) . . ?
C59 B1 C47 113.1(2) . . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.854
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_310K
_database_code_depnum_ccdc_archive 'CCDC 2331992'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.8931(6)
_cell_length_b                   24.8823(9)
_cell_length_c                   16.3989(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.285(4)
_cell_angle_gamma                90
_cell_volume                     5833.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13148
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.247
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.678
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      310(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193519000
_diffrn_orient_matrix_UB_12      -0.0255799000
_diffrn_orient_matrix_UB_13      -0.0137942000
_diffrn_orient_matrix_UB_21      0.0435277000
_diffrn_orient_matrix_UB_22      -0.0122610000
_diffrn_orient_matrix_UB_23      0.0203261000
_diffrn_orient_matrix_UB_31      -0.0138835000
_diffrn_orient_matrix_UB_32      -0.0027572000
_diffrn_orient_matrix_UB_33      0.0377862000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6119
_reflns_number_total             8032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.052
_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)+(0.0815P)²+1.3023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1A-C2A
 1.53 with sigma of 0.02
 C1B-C2B
 1.53 with sigma of 0.02
 C2A-C3A
 1.53 with sigma of 0.02
 C2B-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
  C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
4.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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 0.500000 0.16186(2) 0.750000 0.04987(11) Uani 1 2 d S T P . .
O1 O 0.40716(9) 0.11172(5) 0.69248(7) 0.0641(3) Uani 1 1 d . . . . .
N1 N 0.68496(14) 0.29192(8) 0.81583(14) 0.0912(6) Uani 1 1 d . . . . .
N2 N 0.62805(13) 0.25761(7) 0.83892(11) 0.0824(5) Uani 1 1 d . . . . .
N3 N 0.59791(11) 0.22512(6) 0.77345(9) 0.0630(3) Uani 1 1 d . . . . .
N4 N 0.53830(10) 0.16664(5) 0.63665(9) 0.0575(3) Uani 1 1 d . . . . .
C1A C 0.4248(12) 0.5020(8) 0.8536(16) 0.60(2) Uani 0.658(5) 1 d D . . A 1
H1AA H 0.365913 0.506917 0.865726 0.893 Uiso 0.658(5) 1 calc R . . A 1
H1AB H 0.467308 0.529838 0.880762 0.893 Uiso 0.658(5) 1 calc R . . A 1
H1AC H 0.415668 0.503476 0.793366 0.893 Uiso 0.658(5) 1 calc R . . A 1
C1B C 0.477(3) 0.4348(16) 1.087(2) 0.60(2) Uani 0.342(5) 1 d D . . A 2
H1BA H 0.427395 0.421146 1.107759 0.893 Uiso 0.342(5) 1 calc R . . A 2
H1BB H 0.535177 0.432332 1.130453 0.893 Uiso 0.342(5) 1 calc R . . A 2
H1BC H 0.464553 0.471754 1.070391 0.893 Uiso 0.342(5) 1 calc R . . A 2
C2A C 0.4672(8) 0.4451(6) 0.8886(11) 0.368(10) Uani 0.658(5) 1 d D . . A 1
H2AA H 0.478030 0.442643 0.949602 0.441 Uiso 0.658(5) 1 calc R . . A 1
H2AB H 0.425970 0.416067 0.861495 0.441 Uiso 0.658(5) 1 calc R . . A 1
C2B C 0.4827(15) 0.4020(13) 1.0099(19) 0.368(10) Uani 0.342(5) 1 d D . . A 2
H2BA H 0.420200 0.404059 0.971246 0.441 Uiso 0.342(5) 1 calc R . . A 2
H2BB H 0.489787 0.365215 1.030428 0.441 Uiso 0.342(5) 1 calc R . . A 2
C3A C 0.5568(8) 0.4435(4) 0.8653(8) 0.273(7) Uani 0.658(5) 1 d D . . A 1
H3AA H 0.603354 0.466395 0.902514 0.328 Uiso 0.658(5) 1 calc R . . A 1
H3AB H 0.547685 0.454957 0.806990 0.328 Uiso 0.658(5) 1 calc R . . A 1
C3B C 0.5494(15) 0.4058(10) 0.9502(12) 0.273(7) Uani 0.342(5) 1 d D . . A 2
H3BA H 0.534372 0.442156 0.929305 0.328 Uiso 0.342(5) 1 calc R . . A 2
H3BB H 0.608660 0.409658 0.993524 0.328 Uiso 0.342(5) 1 calc R . . A 2
C4 C 0.5865(5) 0.3837(2) 0.8768(4) 0.216(3) Uani 1 1 d D . . . .
H4AA H 0.590447 0.371182 0.933696 0.259 Uiso 0.658(5) 1 calc R . . A 1
H4AB H 0.543213 0.361002 0.835876 0.259 Uiso 0.658(5) 1 calc R . . A 1
H4BC H 0.569787 0.345889 0.873647 0.259 Uiso 0.342(5) 1 calc R . . A 2
H4BD H 0.545616 0.399835 0.826034 0.259 Uiso 0.342(5) 1 calc R . . A 2
C5 C 0.6757(4) 0.3843(2) 0.8620(5) 0.237(3) Uani 1 1 d D . . . .
H5A H 0.712792 0.411621 0.898588 0.284 Uiso 1 1 calc R . . . .
H5B H 0.667176 0.396024 0.803880 0.284 Uiso 1 1 calc R . . . .
C6 C 0.7310(3) 0.33488(14) 0.8744(3) 0.1358(14) Uani 1 1 d D . . . .
H6A H 0.741292 0.322626 0.932404 0.163 Uiso 1 1 calc R . . . .
H6B H 0.791612 0.342424 0.865732 0.163 Uiso 1 1 calc R . . . .
C7 C 0.69058(16) 0.28227(9) 0.73736(16) 0.0882(6) Uani 1 1 d . . . . .
H7 H 0.725386 0.301090 0.707758 0.106 Uiso 1 1 calc R . . . .
C8 C 0.63450(13) 0.23902(7) 0.71003(12) 0.0677(4) Uani 1 1 d . . . . .
C9 C 0.60934(18) 0.20713(9) 0.63111(13) 0.0884(7) Uani 1 1 d . . . . .
H9A H 0.664435 0.189313 0.623662 0.106 Uiso 1 1 calc R . . . .
H9B H 0.584362 0.230480 0.582696 0.106 Uiso 1 1 calc R . . . .
C10 C 0.50846(12) 0.13570(7) 0.57126(9) 0.0582(4) Uani 1 1 d . . . . .
H10 H 0.534885 0.140933 0.526780 0.070 Uiso 1 1 calc R . . . .
C11 C 0.43949(12) 0.09443(6) 0.55978(9) 0.0557(3) Uani 1 1 d . . . . .
C12 C 0.42028(14) 0.06029(7) 0.48502(10) 0.0641(4) Uani 1 1 d . . . . .
C13 C 0.47107(17) 0.06319(8) 0.42372(11) 0.0796(6) Uani 1 1 d . . . . .
H13 H 0.517393 0.089094 0.429107 0.095 Uiso 1 1 calc R . . . .
C14 C 0.4522(2) 0.02794(10) 0.35635(13) 0.1001(8) Uani 1 1 d . . . . .
H14 H 0.486865 0.030259 0.317286 0.120 Uiso 1 1 calc R . . . .
C15 C 0.3826(2) -0.01118(11) 0.34503(14) 0.1108(10) Uani 1 1 d . . . . .
H15 H 0.370852 -0.034485 0.298898 0.133 Uiso 1 1 calc R . . . .
C16 C 0.3327(2) -0.01471(9) 0.40192(15) 0.1012(8) Uani 1 1 d . . . . .
H16 H 0.286143 -0.040642 0.394325 0.121 Uiso 1 1 calc R . . . .
C17 C 0.34969(16) 0.02033(8) 0.47343(12) 0.0773(5) Uani 1 1 d . . . . .
C18 C 0.29854(16) 0.01570(8) 0.53445(14) 0.0833(6) Uani 1 1 d . . . . .
H18 H 0.250718 -0.009537 0.525696 0.100 Uiso 1 1 calc R . . . .
C19 C 0.31715(14) 0.04667(8) 0.60442(13) 0.0740(5) Uani 1 1 d . . . . .
H19 H 0.281915 0.042623 0.642715 0.089 Uiso 1 1 calc R . . . .
C20 C 0.39017(12) 0.08560(7) 0.62059(10) 0.0573(4) Uani 1 1 d . . . . .
C21 C 0.94181(14) 0.23490(8) 0.80150(14) 0.0751(5) Uani 1 1 d . . . . .
C22 C 0.92710(17) 0.25005(11) 0.87805(16) 0.0926(7) Uani 1 1 d . . . . .
H22 H 0.956312 0.281030 0.904433 0.111 Uiso 1 1 calc R . . . .
C23 C 0.8708(2) 0.22122(16) 0.9175(2) 0.1327(12) Uani 1 1 d . . . . .
H23 H 0.863963 0.232562 0.969433 0.159 Uiso 1 1 calc R . . . .
C24 C 0.8256(3) 0.17615(18) 0.8792(3) 0.1483(15) Uani 1 1 d . . . . .
H24 H 0.787439 0.156695 0.904657 0.178 Uiso 1 1 calc R . . . .
C25 C 0.8368(3) 0.16021(13) 0.8044(3) 0.1381(15) Uani 1 1 d . . . . .
H25 H 0.805286 0.129900 0.777811 0.166 Uiso 1 1 calc R . . . .
C26 C 0.8953(2) 0.18850(10) 0.76577(19) 0.1059(8) Uani 1 1 d . . . . .
H26 H 0.903129 0.175861 0.714842 0.127 Uiso 1 1 calc R . . . .
C27 C 0.91816(11) 0.30841(6) 0.68612(10) 0.0565(3) Uani 1 1 d . . . . .
C28 C 0.89007(13) 0.35807(7) 0.71145(12) 0.0638(4) Uani 1 1 d . . . . .
H28 H 0.922265 0.371781 0.764321 0.077 Uiso 1 1 calc R . . . .
C29 C 0.81595(15) 0.38760(8) 0.66058(15) 0.0784(5) Uani 1 1 d . . . . .
H29 H 0.800024 0.420478 0.679633 0.094 Uiso 1 1 calc R . . . .
C30 C 0.76621(16) 0.36845(10) 0.58241(15) 0.0865(6) Uani 1 1 d . . . . .
H30 H 0.716987 0.388202 0.548048 0.104 Uiso 1 1 calc R . . . .
C31 C 0.79073(15) 0.31919(10) 0.55573(13) 0.0807(5) Uani 1 1 d . . . . .
H31 H 0.757316 0.305440 0.503264 0.097 Uiso 1 1 calc R . . . .
C32 C 0.86433(13) 0.29050(8) 0.60651(12) 0.0695(4) Uani 1 1 d . . . . .
H32 H 0.879075 0.257506 0.586930 0.083 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27181(11) 0.750000 0.0607(6) Uani 1 2 d S T P . .


_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 O1 1.9045(12) . ?
Fe1 O1 1.9045(12) 2_656 ?
Fe1 N3 2.1065(14) 2_656 ?
Fe1 N3 2.1065(14) . ?
Fe1 N4 2.0950(12) . ?
Fe1 N4 2.0951(12) 2_656 ?
O1 C20 1.3073(19) . ?
N1 N2 1.331(2) . ?
N1 C6 1.471(3) . ?
N1 C7 1.334(3) . ?
N2 N3 1.318(2) . ?
N3 C8 1.348(2) . ?
N4 C9 1.482(2) . ?
N4 C10 1.293(2) . ?
C1A C2A 1.590(15) . ?
C1B C2B 1.524(19) . ?
C2A C3A 1.488(13) . ?
C2B C3B 1.581(18) . ?
C3A C4 1.550(10) . ?
C3B C4 1.560(16) . ?
C4 C5 1.415(7) . ?
C5 C6 1.463(6) . ?
C7 C8 1.359(3) . ?
C8 C9 1.474(3) . ?
C10 C11 1.427(2) . ?
C11 C12 1.453(2) . ?
C11 C20 1.412(2) . ?
C12 C13 1.419(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.349(4) . ?
C16 C17 1.426(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.345(3) . ?
C19 C20 1.424(2) . ?
C21 C22 1.386(3) . ?
C21 C26 1.389(3) . ?
C21 B1 1.649(2) . ?
C22 C23 1.393(3) . ?
C23 C24 1.367(5) . ?
C24 C25 1.343(6) . ?
C25 C26 1.401(4) . ?
C27 C28 1.404(2) . ?
C27 C32 1.400(2) . ?
C27 B1 1.642(2) . ?
C28 C29 1.392(3) . ?
C29 C30 1.373(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.376(3) . ?

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
O1 Fe1 O1 98.13(8) . 2_656 ?
O1 Fe1 N3 91.71(6) . 2_656 ?
O1 Fe1 N3 161.67(5) . . ?
O1 Fe1 N3 91.71(6) 2_656 . ?
O1 Fe1 N3 161.67(5) 2_656 2_656 ?
O1 Fe1 N4 86.46(5) . . ?
O1 Fe1 N4 97.83(5) 2_656 . ?
O1 Fe1 N4 97.83(5) . 2_656 ?
O1 Fe1 N4 86.46(5) 2_656 2_656 ?
N3 Fe1 N3 83.30(9) 2_656 . ?
N4 Fe1 N3 98.19(5) 2_656 . ?
N4 Fe1 N3 76.87(5) 2_656 2_656 ?
N4 Fe1 N3 98.19(5) . 2_656 ?
N4 Fe1 N3 76.87(5) . . ?
N4 Fe1 N4 173.49(7) . 2_656 ?
C20 O1 Fe1 134.63(11) . . ?
N2 N1 C6 119.9(2) . . ?
N2 N1 C7 112.09(17) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.09(16) . . ?
N2 N3 Fe1 131.84(12) . . ?
N2 N3 C8 110.62(15) . . ?
C8 N3 Fe1 117.38(12) . . ?
C9 N4 Fe1 118.01(11) . . ?
C10 N4 Fe1 125.88(11) . . ?
C10 N4 C9 116.04(14) . . ?
C3A C2A C1A 103.0(13) . . ?
C1B C2B C3B 132(3) . . ?
C2A C3A C4 103.9(11) . . ?
C4 C3B C2B 151(2) . . ?
C5 C4 C3A 102.6(7) . . ?
C5 C4 C3B 132.9(10) . . ?
C4 C5 C6 119.0(5) . . ?
C5 C6 N1 112.3(3) . . ?
N1 C7 C8 105.17(17) . . ?
N3 C8 C7 107.03(17) . . ?
N3 C8 C9 118.76(15) . . ?
C7 C8 C9 134.22(17) . . ?
C8 C9 N4 108.80(14) . . ?
N4 C10 C11 127.22(14) . . ?
C10 C11 C12 119.76(15) . . ?
C20 C11 C10 121.11(14) . . ?
C20 C11 C12 119.12(16) . . ?
C13 C12 C11 123.37(18) . . ?
C13 C12 C17 117.54(17) . . ?
C17 C12 C11 119.04(17) . . ?
C14 C13 C12 120.5(2) . . ?
C13 C14 C15 121.9(3) . . ?
C16 C15 C14 119.1(2) . . ?
C15 C16 C17 121.6(3) . . ?
C12 C17 C16 119.5(2) . . ?
C12 C17 C18 119.01(17) . . ?
C18 C17 C16 121.5(2) . . ?
C19 C18 C17 122.1(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 123.51(15) . . ?
O1 C20 C19 116.79(15) . . ?
C11 C20 C19 119.71(16) . . ?
C22 C21 C26 114.9(2) . . ?
C22 C21 B1 123.49(19) . . ?
C26 C21 B1 121.3(2) . . ?
C21 C22 C23 123.3(3) . . ?
C24 C23 C22 119.5(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 121.1(3) . . ?
C21 C26 C25 121.8(3) . . ?
C28 C27 B1 121.92(15) . . ?
C32 C27 C28 114.58(16) . . ?
C32 C27 B1 123.16(15) . . ?
C29 C28 C27 122.62(18) . . ?
C30 C29 C28 120.4(2) . . ?
C29 C30 C31 118.8(2) . . ?
C32 C31 C30 120.27(19) . . ?
C31 C32 C27 123.38(19) . . ?
C21 B1 C21 112.3(2) 2_756 . ?
C27 B1 C21 112.64(9) . 2_756 ?
C27 B1 C21 112.64(9) 2_756 . ?
C27 B1 C21 103.47(9) 2_756 2_756 ?
C27 B1 C21 103.47(9) . . ?
C27 B1 C27 112.63(19) . 2_756 ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.141
_oxdiff_exptl_absorpt_empirical_full_min 0.876
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_340K
_database_code_depnum_ccdc_archive 'CCDC 2331994'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.9243(7)
_cell_length_b                   24.8378(10)
_cell_length_c                   16.4756(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.339(4)
_cell_angle_gamma                90
_cell_volume                     5860.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12053
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      30.1410
_cell_measurement_theta_min      1.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.247
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      340(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193262000
_diffrn_orient_matrix_UB_12      -0.0256279000
_diffrn_orient_matrix_UB_13      -0.0137340000
_diffrn_orient_matrix_UB_21      0.0434615000
_diffrn_orient_matrix_UB_22      -0.0122829000
_diffrn_orient_matrix_UB_23      0.0202040000
_diffrn_orient_matrix_UB_31      -0.0137862000
_diffrn_orient_matrix_UB_32      -0.0027696000
_diffrn_orient_matrix_UB_33      0.0376363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5748
_reflns_number_total             8084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035
_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     354
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.028
_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)+(0.0849P)²+1.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1A-C2A
 1.53 with sigma of 0.02
 C1B-C2B
 1.53 with sigma of 0.02
 C2A-C3A
 1.53 with sigma of 0.02
 C2B-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
  C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
4.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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 0.500000 0.16057(2) 0.750000 0.05593(12) Uani 1 2 d S T P . .
O1 O 0.40771(9) 0.11040(5) 0.69159(7) 0.0708(3) Uani 1 1 d . . . . .
N1 N 0.68408(15) 0.29154(8) 0.81451(14) 0.1002(6) Uani 1 1 d . . . . .
N2 N 0.62790(14) 0.25704(8) 0.83792(12) 0.0927(6) Uani 1 1 d . . . . .
N3 N 0.59815(11) 0.22434(6) 0.77320(10) 0.0702(4) Uani 1 1 d . . . . .
N4 N 0.53854(11) 0.16569(6) 0.63681(9) 0.0645(4) Uani 1 1 d . . . . .
C1A C 0.4280(14) 0.5020(8) 0.8524(16) 0.61(2) Uani 0.653(5) 1 d D . . A 1
H1AA H 0.369117 0.508188 0.863581 0.909 Uiso 0.653(5) 1 calc R . . A 1
H1AB H 0.471716 0.529206 0.879944 0.909 Uiso 0.653(5) 1 calc R . . A 1
H1AC H 0.419926 0.503301 0.792571 0.909 Uiso 0.653(5) 1 calc R . . A 1
C1B C 0.478(3) 0.4277(17) 1.079(3) 0.61(2) Uani 0.347(5) 1 d D . . A 2
H1BA H 0.427638 0.414000 1.098288 0.909 Uiso 0.347(5) 1 calc R . . A 2
H1BB H 0.536014 0.422417 1.121680 0.909 Uiso 0.347(5) 1 calc R . . A 2
H1BC H 0.468734 0.465450 1.066790 0.909 Uiso 0.347(5) 1 calc R . . A 2
C2A C 0.4671(9) 0.4438(7) 0.8879(13) 0.400(12) Uani 0.653(5) 1 d D . . A 1
H2AA H 0.477663 0.441361 0.948676 0.480 Uiso 0.653(5) 1 calc R . . A 1
H2AB H 0.425338 0.415189 0.860402 0.480 Uiso 0.653(5) 1 calc R . . A 1
C2B C 0.4808(17) 0.3979(14) 0.999(2) 0.400(12) Uani 0.347(5) 1 d D . . A 2
H2BA H 0.419624 0.402603 0.958718 0.480 Uiso 0.347(5) 1 calc R . . A 2
H2BB H 0.486263 0.359980 1.013084 0.480 Uiso 0.347(5) 1 calc R . . A 2
C3A C 0.5574(9) 0.4428(5) 0.8642(9) 0.309(9) Uani 0.653(5) 1 d D . . A 1
H3AA H 0.603868 0.465745 0.901135 0.371 Uiso 0.653(5) 1 calc R . . A 1
H3AB H 0.548009 0.454119 0.806054 0.371 Uiso 0.653(5) 1 calc R . . A 1
C3B C 0.5530(17) 0.4087(12) 0.9477(14) 0.309(9) Uani 0.347(5) 1 d D . . A 2
H3BA H 0.536712 0.444894 0.926393 0.371 Uiso 0.347(5) 1 calc R . . A 2
H3BB H 0.610911 0.412881 0.992425 0.371 Uiso 0.347(5) 1 calc R . . A 2
C4 C 0.5866(5) 0.3826(3) 0.8760(5) 0.235(3) Uani 1 1 d D . . . .
H4AA H 0.589373 0.370130 0.932427 0.283 Uiso 0.653(5) 1 calc R . . A 1
H4AB H 0.543870 0.360012 0.834742 0.283 Uiso 0.653(5) 1 calc R . . A 1
H4BC H 0.570855 0.344808 0.877190 0.283 Uiso 0.347(5) 1 calc R . . A 2
H4BD H 0.545233 0.396857 0.824087 0.283 Uiso 0.347(5) 1 calc R . . A 2
C5 C 0.6753(4) 0.3831(2) 0.8631(5) 0.273(4) Uani 1 1 d D . . . .
H5A H 0.712158 0.409668 0.901416 0.328 Uiso 1 1 calc R . . . .
H5B H 0.667832 0.396373 0.806144 0.328 Uiso 1 1 calc R . . . .
C6 C 0.7303(3) 0.33469(15) 0.8726(3) 0.1471(15) Uani 1 1 d D . . . .
H6A H 0.742747 0.321950 0.930334 0.176 Uiso 1 1 calc R . . . .
H6B H 0.789722 0.342945 0.862422 0.176 Uiso 1 1 calc R . . . .
C7 C 0.69004(17) 0.28150(10) 0.73726(17) 0.0962(7) Uani 1 1 d . . . . .
H7 H 0.725035 0.300182 0.707869 0.115 Uiso 1 1 calc R . . . .
C8 C 0.63435(14) 0.23824(8) 0.71008(13) 0.0753(5) Uani 1 1 d . . . . .
C9 C 0.60934(19) 0.20613(10) 0.63175(15) 0.1011(8) Uani 1 1 d . . . . .
H9A H 0.664409 0.188253 0.624609 0.121 Uiso 1 1 calc R . . . .
H9B H 0.584607 0.229467 0.583428 0.121 Uiso 1 1 calc R . . . .
C10 C 0.50855(13) 0.13510(7) 0.57151(10) 0.0637(4) Uani 1 1 d . . . . .
H10 H 0.534965 0.140532 0.527323 0.076 Uiso 1 1 calc R . . . .
C11 C 0.43956(12) 0.09396(7) 0.55941(9) 0.0604(4) Uani 1 1 d . . . . .
C12 C 0.42006(14) 0.06029(7) 0.48448(10) 0.0689(5) Uani 1 1 d . . . . .
C13 C 0.47060(18) 0.06338(9) 0.42357(11) 0.0860(6) Uani 1 1 d . . . . .
H13 H 0.516981 0.089288 0.429450 0.103 Uiso 1 1 calc R . . . .
C14 C 0.4522(2) 0.02875(11) 0.35614(13) 0.1076(9) Uani 1 1 d . . . . .
H14 H 0.486734 0.031328 0.317328 0.129 Uiso 1 1 calc R . . . .
C15 C 0.3824(3) -0.01032(11) 0.34459(14) 0.1195(11) Uani 1 1 d . . . . .
H15 H 0.370464 -0.033367 0.298280 0.143 Uiso 1 1 calc R . . . .
C16 C 0.3328(2) -0.01440(10) 0.40089(16) 0.1086(9) Uani 1 1 d . . . . .
H16 H 0.286348 -0.040448 0.392998 0.130 Uiso 1 1 calc R . . . .
C17 C 0.34985(17) 0.02048(8) 0.47264(12) 0.0825(6) Uani 1 1 d . . . . .
C18 C 0.29902(17) 0.01520(9) 0.53303(14) 0.0885(6) Uani 1 1 d . . . . .
H18 H 0.251383 -0.010167 0.523944 0.106 Uiso 1 1 calc R . . . .
C19 C 0.31777(15) 0.04595(9) 0.60342(13) 0.0793(5) Uani 1 1 d . . . . .
H19 H 0.282670 0.041690 0.641532 0.095 Uiso 1 1 calc R . . . .
C20 C 0.39047(12) 0.08467(7) 0.61974(10) 0.0622(4) Uani 1 1 d . . . . .
C21 C 0.94164(16) 0.23410(9) 0.80163(16) 0.0887(6) Uani 1 1 d . . . . .
C22 C 0.9270(2) 0.24965(13) 0.87697(19) 0.1102(8) Uani 1 1 d . . . . .
H22 H 0.956191 0.280845 0.902625 0.132 Uiso 1 1 calc R . . . .
C23 C 0.8706(3) 0.22106(19) 0.9174(3) 0.1557(15) Uani 1 1 d . . . . .
H23 H 0.863671 0.232557 0.969019 0.187 Uiso 1 1 calc R . . . .
C24 C 0.8263(3) 0.1760(2) 0.8789(4) 0.176(2) Uani 1 1 d . . . . .
H24 H 0.788278 0.156567 0.904308 0.211 Uiso 1 1 calc R . . . .
C25 C 0.8370(3) 0.15938(16) 0.8042(4) 0.1614(19) Uani 1 1 d . . . . .
H25 H 0.805572 0.128926 0.777984 0.194 Uiso 1 1 calc R . . . .
C26 C 0.8954(2) 0.18793(12) 0.7662(2) 0.1266(11) Uani 1 1 d . . . . .
H26 H 0.903257 0.175374 0.715480 0.152 Uiso 1 1 calc R . . . .
C27 C 0.91863(12) 0.30758(7) 0.68647(11) 0.0651(4) Uani 1 1 d . . . . .
C28 C 0.89043(14) 0.35704(8) 0.71146(13) 0.0720(5) Uani 1 1 d . . . . .
H28 H 0.922511 0.370658 0.764210 0.086 Uiso 1 1 calc R . . . .
C29 C 0.81686(16) 0.38675(9) 0.66128(16) 0.0885(6) Uani 1 1 d . . . . .
H29 H 0.800773 0.419534 0.680605 0.106 Uiso 1 1 calc R . . . .
C30 C 0.76754(18) 0.36778(11) 0.58283(17) 0.0986(7) Uani 1 1 d . . . . .
H30 H 0.718625 0.387656 0.548443 0.118 Uiso 1 1 calc R . . . .
C31 C 0.79215(17) 0.31895(12) 0.55652(14) 0.0925(6) Uani 1 1 d . . . . .
H31 H 0.759058 0.305375 0.504046 0.111 Uiso 1 1 calc R . . . .
C32 C 0.86516(15) 0.28991(9) 0.60691(13) 0.0806(5) Uani 1 1 d . . . . .
H32 H 0.879770 0.256907 0.587185 0.097 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27114(12) 0.750000 0.0711(7) Uani 1 2 d S T P . .


_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 O1 1.9053(13) . ?
Fe1 O1 1.9054(13) 2_656 ?
Fe1 N3 2.1178(15) . ?
Fe1 N3 2.1179(15) 2_656 ?
Fe1 N4 2.1044(13) 2_656 ?
Fe1 N4 2.1044(13) . ?
O1 C20 1.306(2) . ?
N1 N2 1.330(3) . ?
N1 C6 1.472(3) . ?
N1 C7 1.324(3) . ?
N2 N3 1.314(2) . ?
N3 C8 1.345(2) . ?
N4 C9 1.477(2) . ?
N4 C10 1.290(2) . ?
C1A C2A 1.605(15) . ?
C1B C2B 1.526(19) . ?
C2A C3A 1.505(14) . ?
C2B C3B 1.562(19) . ?
C3A C4 1.553(11) . ?
C3B C4 1.550(16) . ?
C4 C5 1.398(8) . ?
C5 C6 1.440(7) . ?
C7 C8 1.355(3) . ?
C8 C9 1.473(3) . ?
C10 C11 1.424(3) . ?
C11 C12 1.451(2) . ?
C11 C20 1.410(2) . ?
C12 C13 1.417(3) . ?
C12 C17 1.414(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.344(4) . ?
C16 C17 1.429(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.351(3) . ?
C19 C20 1.418(3) . ?
C21 C22 1.375(4) . ?
C21 C26 1.380(4) . ?
C21 B1 1.657(3) . ?
C22 C23 1.405(4) . ?
C23 C24 1.362(6) . ?
C24 C25 1.349(7) . ?
C25 C26 1.401(5) . ?
C27 C28 1.398(3) . ?
C27 C32 1.400(3) . ?
C27 B1 1.635(2) . ?
C28 C29 1.387(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.372(4) . ?
C31 C32 1.374(3) . ?

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
O1 Fe1 O1 98.31(9) . 2_656 ?
O1 Fe1 N3 160.96(6) . . ?
O1 Fe1 N3 91.88(6) . 2_656 ?
O1 Fe1 N3 160.96(6) 2_656 2_656 ?
O1 Fe1 N3 91.88(6) 2_656 . ?
O1 Fe1 N4 98.52(5) . 2_656 ?
O1 Fe1 N4 86.04(5) 2_656 2_656 ?
O1 Fe1 N4 86.04(5) . . ?
O1 Fe1 N4 98.52(5) 2_656 . ?
N3 Fe1 N3 83.19(9) . 2_656 ?
N4 Fe1 N3 98.19(6) . 2_656 ?
N4 Fe1 N3 76.53(6) . . ?
N4 Fe1 N3 98.19(6) 2_656 . ?
N4 Fe1 N3 76.53(6) 2_656 2_656 ?
N4 Fe1 N4 173.07(8) 2_656 . ?
C20 O1 Fe1 135.09(11) . . ?
N2 N1 C6 119.9(2) . . ?
C7 N1 N2 112.06(18) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.05(17) . . ?
N2 N3 Fe1 131.86(12) . . ?
N2 N3 C8 110.55(16) . . ?
C8 N3 Fe1 117.41(13) . . ?
C9 N4 Fe1 117.99(12) . . ?
C10 N4 Fe1 125.89(12) . . ?
C10 N4 C9 116.06(15) . . ?
C3A C2A C1A 100.4(14) . . ?
C1B C2B C3B 125(3) . . ?
C2A C3A C4 103.0(13) . . ?
C4 C3B C2B 139(3) . . ?
C5 C4 C3A 102.5(9) . . ?
C5 C4 C3B 129.5(11) . . ?
C4 C5 C6 120.7(6) . . ?
C5 C6 N1 112.9(4) . . ?
N1 C7 C8 105.44(19) . . ?
N3 C8 C7 106.89(19) . . ?
N3 C8 C9 118.72(16) . . ?
C7 C8 C9 134.38(18) . . ?
C8 C9 N4 109.13(15) . . ?
N4 C10 C11 127.36(14) . . ?
C10 C11 C12 119.77(15) . . ?
C20 C11 C10 121.16(15) . . ?
C20 C11 C12 119.06(17) . . ?
C13 C12 C11 123.50(19) . . ?
C17 C12 C11 118.94(17) . . ?
C17 C12 C13 117.50(18) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C15 121.3(3) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.4(2) . . ?
C12 C17 C18 119.36(18) . . ?
C18 C17 C16 121.2(2) . . ?
C19 C18 C17 121.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
O1 C20 C11 123.37(16) . . ?
O1 C20 C19 116.69(16) . . ?
C11 C20 C19 119.94(16) . . ?
C22 C21 C26 115.3(3) . . ?
C22 C21 B1 123.2(2) . . ?
C26 C21 B1 121.1(2) . . ?
C21 C22 C23 123.7(3) . . ?
C24 C23 C22 118.1(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 120.0(4) . . ?
C21 C26 C25 122.1(4) . . ?
C28 C27 C32 114.32(18) . . ?
C28 C27 B1 121.93(16) . . ?
C32 C27 B1 123.44(17) . . ?
C29 C28 C27 123.1(2) . . ?
C30 C29 C28 120.1(2) . . ?
C31 C30 C29 118.6(2) . . ?
C30 C31 C32 120.7(2) . . ?
C31 C32 C27 123.2(2) . . ?
C21 B1 C21 112.5(2) 2_756 . ?
C27 B1 C21 103.47(10) 2_756 2_756 ?
C27 B1 C21 103.46(10) . . ?
C27 B1 C21 112.44(11) . 2_756 ?
C27 B1 C21 112.44(11) 2_756 . ?
C27 B1 C27 112.8(2) 2_756 . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_325K
_database_code_depnum_ccdc_archive 'CCDC 2331993'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.9017(6)
_cell_length_b                   24.8537(9)
_cell_length_c                   16.4274(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.331(4)
_cell_angle_gamma                90
_cell_volume                     5838.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12783
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      30.2800
_cell_measurement_theta_min      1.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.247
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      325(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193617000
_diffrn_orient_matrix_UB_12      -0.0256102000
_diffrn_orient_matrix_UB_13      -0.0137628000
_diffrn_orient_matrix_UB_21      0.0435213000
_diffrn_orient_matrix_UB_22      -0.0122776000
_diffrn_orient_matrix_UB_23      0.0202842000
_diffrn_orient_matrix_UB_31      -0.0138297000
_diffrn_orient_matrix_UB_32      -0.0027543000
_diffrn_orient_matrix_UB_33      0.0377360000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5983
_reflns_number_total             8052
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.031
_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)+(0.0815P)²+1.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1A-C2A
 1.53 with sigma of 0.02
 C1B-C2B
 1.53 with sigma of 0.02
 C2A-C3A
 1.53 with sigma of 0.02
 C2B-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
  C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
4.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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 0.500000 0.16125(2) 0.750000 0.05216(11) Uani 1 2 d S T P . .
O1 O 0.40737(9) 0.11106(5) 0.69197(7) 0.0666(3) Uani 1 1 d . . . . .
N1 N 0.68458(14) 0.29173(8) 0.81519(14) 0.0943(6) Uani 1 1 d . . . . .
N2 N 0.62813(13) 0.25727(8) 0.83847(12) 0.0868(5) Uani 1 1 d . . . . .
N3 N 0.59808(11) 0.22474(6) 0.77332(9) 0.0659(4) Uani 1 1 d . . . . .
N4 N 0.53842(11) 0.16622(5) 0.63663(9) 0.0600(3) Uani 1 1 d . . . . .
C1A C 0.4265(12) 0.5024(8) 0.8529(15) 0.586(19) Uani 0.663(5) 1 d D . . A 1
H1AA H 0.367848 0.508375 0.864955 0.880 Uiso 0.663(5) 1 calc R . . A 1
H1AB H 0.469869 0.530097 0.879172 0.880 Uiso 0.663(5) 1 calc R . . A 1
H1AC H 0.417136 0.503163 0.792652 0.880 Uiso 0.663(5) 1 calc R . . A 1
C1B C 0.477(3) 0.4317(16) 1.081(3) 0.586(19) Uani 0.337(5) 1 d D . . A 2
H1BA H 0.427398 0.418181 1.101967 0.880 Uiso 0.337(5) 1 calc R . . A 2
H1BB H 0.535334 0.428658 1.124301 0.880 Uiso 0.337(5) 1 calc R . . A 2
H1BC H 0.465279 0.468778 1.065158 0.880 Uiso 0.337(5) 1 calc R . . A 2
C2A C 0.4674(8) 0.4450(7) 0.8894(12) 0.384(11) Uani 0.663(5) 1 d D . . A 1
H2AA H 0.478823 0.443201 0.950458 0.461 Uiso 0.663(5) 1 calc R . . A 1
H2AB H 0.425597 0.416016 0.863130 0.461 Uiso 0.663(5) 1 calc R . . A 1
C2B C 0.4815(16) 0.3992(14) 1.004(2) 0.384(11) Uani 0.337(5) 1 d D . . A 2
H2BA H 0.419613 0.401775 0.964406 0.461 Uiso 0.337(5) 1 calc R . . A 2
H2BB H 0.488881 0.362106 1.022885 0.461 Uiso 0.337(5) 1 calc R . . A 2
C3A C 0.5566(9) 0.4431(5) 0.8649(8) 0.289(8) Uani 0.663(5) 1 d D . . A 1
H3AA H 0.603533 0.466184 0.901416 0.347 Uiso 0.663(5) 1 calc R . . A 1
H3AB H 0.546624 0.454394 0.806500 0.347 Uiso 0.663(5) 1 calc R . . A 1
C3B C 0.5516(16) 0.4071(11) 0.9493(13) 0.289(8) Uani 0.337(5) 1 d D . . A 2
H3BA H 0.536142 0.443471 0.928679 0.347 Uiso 0.337(5) 1 calc R . . A 2
H3BB H 0.610095 0.410780 0.993504 0.347 Uiso 0.337(5) 1 calc R . . A 2
C4 C 0.5868(5) 0.3833(2) 0.8765(4) 0.224(3) Uani 1 1 d D . . . .
H4AA H 0.590498 0.370778 0.933330 0.268 Uiso 0.663(5) 1 calc R . . A 1
H4AB H 0.543671 0.360515 0.835622 0.268 Uiso 0.663(5) 1 calc R . . A 1
H4BC H 0.570560 0.345418 0.875394 0.268 Uiso 0.337(5) 1 calc R . . A 2
H4BD H 0.545391 0.398551 0.825295 0.268 Uiso 0.337(5) 1 calc R . . A 2
C5 C 0.6756(4) 0.3839(2) 0.8623(5) 0.252(4) Uani 1 1 d D . . . .
H5A H 0.712660 0.410974 0.899460 0.302 Uiso 1 1 calc R . . . .
H5B H 0.667269 0.396199 0.804549 0.302 Uiso 1 1 calc R . . . .
C6 C 0.7309(3) 0.33483(14) 0.8735(3) 0.1399(14) Uani 1 1 d D . . . .
H6A H 0.742258 0.322408 0.931445 0.168 Uiso 1 1 calc R . . . .
H6B H 0.790975 0.342658 0.864041 0.168 Uiso 1 1 calc R . . . .
C7 C 0.69044(17) 0.28191(9) 0.73733(16) 0.0913(7) Uani 1 1 d . . . . .
H7 H 0.725435 0.300639 0.707864 0.110 Uiso 1 1 calc R . . . .
C8 C 0.63440(14) 0.23869(8) 0.71002(13) 0.0707(5) Uani 1 1 d . . . . .
C9 C 0.60934(18) 0.20665(10) 0.63135(14) 0.0934(7) Uani 1 1 d . . . . .
H9A H 0.664468 0.188796 0.624107 0.112 Uiso 1 1 calc R . . . .
H9B H 0.584494 0.229990 0.582922 0.112 Uiso 1 1 calc R . . . .
C10 C 0.50850(12) 0.13548(7) 0.57123(9) 0.0601(4) Uani 1 1 d . . . . .
H10 H 0.534838 0.140841 0.526832 0.072 Uiso 1 1 calc R . . . .
C11 C 0.43955(12) 0.09424(6) 0.55956(9) 0.0576(4) Uani 1 1 d . . . . .
C12 C 0.42031(14) 0.06029(7) 0.48471(10) 0.0660(4) Uani 1 1 d . . . . .
C13 C 0.47084(17) 0.06327(8) 0.42352(11) 0.0816(6) Uani 1 1 d . . . . .
H13 H 0.517240 0.089155 0.429060 0.098 Uiso 1 1 calc R . . . .
C14 C 0.4519(2) 0.02830(10) 0.35617(13) 0.1027(9) Uani 1 1 d . . . . .
H14 H 0.486324 0.030805 0.317069 0.123 Uiso 1 1 calc R . . . .
C15 C 0.3824(2) -0.01089(11) 0.34474(14) 0.1134(10) Uani 1 1 d . . . . .
H15 H 0.370695 -0.034154 0.298593 0.136 Uiso 1 1 calc R . . . .
C16 C 0.3326(2) -0.01464(9) 0.40136(15) 0.1032(8) Uani 1 1 d . . . . .
H16 H 0.286004 -0.040612 0.393636 0.124 Uiso 1 1 calc R . . . .
C17 C 0.34962(16) 0.02037(8) 0.47289(12) 0.0788(5) Uani 1 1 d . . . . .
C18 C 0.29873(17) 0.01542(8) 0.53371(14) 0.0852(6) Uani 1 1 d . . . . .
H18 H 0.251034 -0.009927 0.524862 0.102 Uiso 1 1 calc R . . . .
C19 C 0.31740(14) 0.04631(8) 0.60383(13) 0.0755(5) Uani 1 1 d . . . . .
H19 H 0.282194 0.042185 0.642038 0.091 Uiso 1 1 calc R . . . .
C20 C 0.39032(12) 0.08515(7) 0.62010(10) 0.0590(4) Uani 1 1 d . . . . .
C21 C 0.94185(15) 0.23445(8) 0.80148(15) 0.0801(5) Uani 1 1 d . . . . .
C22 C 0.92712(18) 0.24981(12) 0.87755(17) 0.0999(7) Uani 1 1 d . . . . .
H22 H 0.956251 0.280916 0.903619 0.120 Uiso 1 1 calc R . . . .
C23 C 0.8707(2) 0.22105(17) 0.9173(2) 0.1414(13) Uani 1 1 d . . . . .
H23 H 0.863829 0.232493 0.969152 0.170 Uiso 1 1 calc R . . . .
C24 C 0.8260(3) 0.17600(19) 0.8791(3) 0.1596(17) Uani 1 1 d . . . . .
H24 H 0.788051 0.156518 0.904670 0.191 Uiso 1 1 calc R . . . .
C25 C 0.8369(3) 0.15971(14) 0.8043(3) 0.1477(16) Uani 1 1 d . . . . .
H25 H 0.805328 0.129328 0.777885 0.177 Uiso 1 1 calc R . . . .
C26 C 0.8954(2) 0.18816(11) 0.7658(2) 0.1136(9) Uani 1 1 d . . . . .
H26 H 0.903216 0.175576 0.714857 0.136 Uiso 1 1 calc R . . . .
C27 C 0.91827(12) 0.30800(7) 0.68624(11) 0.0597(4) Uani 1 1 d . . . . .
C28 C 0.89011(13) 0.35765(7) 0.71147(12) 0.0668(4) Uani 1 1 d . . . . .
H28 H 0.922266 0.371348 0.764304 0.080 Uiso 1 1 calc R . . . .
C29 C 0.81626(15) 0.38719(8) 0.66085(16) 0.0821(5) Uani 1 1 d . . . . .
H29 H 0.800254 0.420037 0.680018 0.098 Uiso 1 1 calc R . . . .
C30 C 0.76661(16) 0.36815(10) 0.58247(16) 0.0910(7) Uani 1 1 d . . . . .
H30 H 0.717417 0.387933 0.548103 0.109 Uiso 1 1 calc R . . . .
C31 C 0.79137(16) 0.31913(11) 0.55601(13) 0.0855(6) Uani 1 1 d . . . . .
H31 H 0.758169 0.305466 0.503468 0.103 Uiso 1 1 calc R . . . .
C32 C 0.86471(14) 0.29026(9) 0.60662(12) 0.0739(5) Uani 1 1 d . . . . .
H32 H 0.879440 0.257271 0.586921 0.089 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27151(11) 0.750000 0.0643(6) Uani 1 2 d S T P . .


_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 O1 1.9052(12) 2_656 ?
Fe1 O1 1.9053(12) . ?
Fe1 N3 2.1114(15) . ?
Fe1 N3 2.1115(15) 2_656 ?
Fe1 N4 2.1002(12) . ?
Fe1 N4 2.1003(12) 2_656 ?
O1 C20 1.3056(19) . ?
N1 N2 1.330(2) . ?
N1 C6 1.473(3) . ?
N1 C7 1.329(3) . ?
N2 N3 1.315(2) . ?
N3 C8 1.346(2) . ?
N4 C9 1.478(2) . ?
N4 C10 1.291(2) . ?
C1A C2A 1.601(15) . ?
C1B C2B 1.516(19) . ?
C2A C3A 1.494(14) . ?
C2B C3B 1.570(18) . ?
C3A C4 1.551(10) . ?
C3B C4 1.551(16) . ?
C4 C5 1.407(7) . ?
C5 C6 1.455(6) . ?
C7 C8 1.357(3) . ?
C8 C9 1.474(3) . ?
C10 C11 1.426(2) . ?
C11 C12 1.452(2) . ?
C11 C20 1.410(2) . ?
C12 C13 1.417(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.395(4) . ?
C15 C16 1.347(4) . ?
C16 C17 1.426(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.347(3) . ?
C19 C20 1.422(3) . ?
C21 C22 1.382(3) . ?
C21 C26 1.385(3) . ?
C21 B1 1.651(3) . ?
C22 C23 1.398(4) . ?
C23 C24 1.363(5) . ?
C24 C25 1.346(6) . ?
C25 C26 1.404(5) . ?
C27 C28 1.403(2) . ?
C27 C32 1.398(2) . ?
C27 B1 1.639(2) . ?
C28 C29 1.388(3) . ?
C29 C30 1.376(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.375(3) . ?

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
O1 Fe1 O1 98.21(8) 2_656 . ?
O1 Fe1 N3 91.80(6) 2_656 . ?
O1 Fe1 N3 161.31(5) 2_656 2_656 ?
O1 Fe1 N3 91.79(6) . 2_656 ?
O1 Fe1 N3 161.31(5) . . ?
O1 Fe1 N4 98.18(5) 2_656 . ?
O1 Fe1 N4 86.25(5) . . ?
O1 Fe1 N4 86.25(5) 2_656 2_656 ?
O1 Fe1 N4 98.18(5) . 2_656 ?
N3 Fe1 N3 83.27(9) . 2_656 ?
N4 Fe1 N3 76.68(5) 2_656 2_656 ?
N4 Fe1 N3 98.19(5) 2_656 . ?
N4 Fe1 N3 76.68(5) . . ?
N4 Fe1 N3 98.19(5) . 2_656 ?
N4 Fe1 N4 173.26(7) . 2_656 ?
C20 O1 Fe1 134.81(11) . . ?
N2 N1 C6 120.0(2) . . ?
C7 N1 N2 112.13(17) . . ?
C7 N1 C6 127.8(2) . . ?
N3 N2 N1 105.07(16) . . ?
N2 N3 Fe1 131.83(12) . . ?
N2 N3 C8 110.58(15) . . ?
C8 N3 Fe1 117.43(12) . . ?
C9 N4 Fe1 118.01(11) . . ?
C10 N4 Fe1 125.91(11) . . ?
C10 N4 C9 116.02(14) . . ?
C3A C2A C1A 101.6(13) . . ?
C1B C2B C3B 127(3) . . ?
C2A C3A C4 104.2(11) . . ?
C4 C3B C2B 145(3) . . ?
C5 C4 C3A 102.8(8) . . ?
C5 C4 C3B 131.4(11) . . ?
C4 C5 C6 119.7(6) . . ?
C5 C6 N1 112.5(3) . . ?
N1 C7 C8 105.23(18) . . ?
N3 C8 C7 107.00(18) . . ?
N3 C8 C9 118.72(15) . . ?
C7 C8 C9 134.28(18) . . ?
C8 C9 N4 108.96(14) . . ?
N4 C10 C11 127.20(14) . . ?
C10 C11 C12 119.68(15) . . ?
C20 C11 C10 121.23(14) . . ?
C20 C11 C12 119.09(16) . . ?
C13 C12 C11 123.54(19) . . ?
C13 C12 C17 117.47(17) . . ?
C17 C12 C11 118.95(17) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 121.8(3) . . ?
C16 C15 C14 119.2(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.5(2) . . ?
C18 C17 C12 119.14(17) . . ?
C18 C17 C16 121.4(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
O1 C20 C11 123.45(15) . . ?
O1 C20 C19 116.69(15) . . ?
C11 C20 C19 119.86(16) . . ?
C22 C21 C26 115.2(2) . . ?
C22 C21 B1 123.3(2) . . ?
C26 C21 B1 121.2(2) . . ?
C21 C22 C23 123.4(3) . . ?
C24 C23 C22 119.0(4) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 121.8(4) . . ?
C28 C27 B1 121.88(15) . . ?
C32 C27 C28 114.47(17) . . ?
C32 C27 B1 123.33(16) . . ?
C29 C28 C27 122.73(18) . . ?
C30 C29 C28 120.4(2) . . ?
C29 C30 C31 118.5(2) . . ?
C32 C31 C30 120.6(2) . . ?
C31 C32 C27 123.28(19) . . ?
C21 B1 C21 112.2(2) . 2_756 ?
C27 B1 C21 112.58(10) 2_756 . ?
C27 B1 C21 112.58(10) . 2_756 ?
C27 B1 C21 103.50(9) . . ?
C27 B1 C21 103.50(9) 2_756 2_756 ?
C27 B1 C27 112.8(2) 2_756 . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.882
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_360K
_database_code_depnum_ccdc_archive 'CCDC 2331995'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara.hiroaki.r3@f.gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.9178(3)
_cell_length_b                   14.1124(3)
_cell_length_c                   17.1203(3)
_cell_angle_alpha                96.939(2)
_cell_angle_beta                 98.241(2)
_cell_angle_gamma                115.296(2)
_cell_volume                     2945.89(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      30.9220
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25263
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.767
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      360(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   30.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135853000
_diffrn_orient_matrix_UB_12      0.0430627000
_diffrn_orient_matrix_UB_13      0.0001046000
_diffrn_orient_matrix_UB_21      -0.0561083000
_diffrn_orient_matrix_UB_22      -0.0369322000
_diffrn_orient_matrix_UB_23      -0.0106379000
_diffrn_orient_matrix_UB_31      -0.0014266000
_diffrn_orient_matrix_UB_32      0.0023323000
_diffrn_orient_matrix_UB_33      0.0414125000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11484
_reflns_number_total             15492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15492
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.054
_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)+(0.0982P)²+0.5657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.53 with sigma of 0.02
 C2-C3
 1.53 with sigma of 0.02
 C3-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
 C21-C22
 1.53 with sigma of 0.02
 C22-C23
 1.53 with sigma of 0.02
 C23-C24
 1.53 with sigma of 0.02
 C24-C25
 1.53 with sigma of 0.02
 C25-C26
 1.53 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C29(H29A,H29B)
2.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
;
_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 0.35158(2) 0.15173(2) 0.75429(2) 0.05443(10) Uani 1 1 d . . . . .
O1 O 0.30636(13) 0.01353(11) 0.68997(8) 0.0661(4) Uani 1 1 d . . . . .
O2 O 0.49246(12) 0.17595(13) 0.80796(8) 0.0670(4) Uani 1 1 d . . . . .
N1 N 0.4195(2) 0.47363(16) 0.83803(14) 0.0905(6) Uani 1 1 d . . . . .
N2 N 0.40526(19) 0.38003(16) 0.85685(12) 0.0826(6) Uani 1 1 d . . . . .
N3 N 0.39425(15) 0.31904(14) 0.78818(10) 0.0663(4) Uani 1 1 d . . . . .
N4 N 0.37830(14) 0.20936(13) 0.64754(9) 0.0586(4) Uani 1 1 d . . . . .
N5 N 0.03154(17) 0.11974(18) 0.70354(14) 0.0838(6) Uani 1 1 d . . . . .
N6 N 0.12757(17) 0.15216(18) 0.68290(13) 0.0819(5) Uani 1 1 d . . . . .
N7 N 0.18754(14) 0.13066(14) 0.73770(10) 0.0653(4) Uani 1 1 d . . . . .
N8 N 0.30056(15) 0.09959(15) 0.85871(10) 0.0655(4) Uani 1 1 d . . . . .
C1 C 0.0396(11) 0.3473(11) 1.0331(9) 0.419(11) Uani 1 1 d D . . . .
H1A H -0.003329 0.272650 1.032092 0.629 Uiso 1 1 calc R . . . .
H1B H 0.096257 0.378795 1.081104 0.629 Uiso 1 1 calc R . . . .
H1C H -0.005927 0.382663 1.032429 0.629 Uiso 1 1 calc R . . . .
C2 C 0.0883(17) 0.3590(13) 0.9622(10) 0.500(16) Uani 1 1 d D . . . .
H2A H 0.030051 0.324632 0.914383 0.600 Uiso 1 1 calc R . . . .
H2B H 0.131959 0.320774 0.962926 0.600 Uiso 1 1 calc R . . . .
C3 C 0.1576(7) 0.4704(8) 0.9550(7) 0.272(5) Uani 1 1 d D . . . .
H3A H 0.112162 0.496556 0.925597 0.326 Uiso 1 1 calc R . . . .
H3B H 0.188633 0.515360 1.008536 0.326 Uiso 1 1 calc R . . . .
C4 C 0.2430(6) 0.4805(8) 0.9154(6) 0.297(6) Uani 1 1 d D . . . .
H4A H 0.243092 0.411397 0.911292 0.357 Uiso 1 1 calc R . . . .
H4B H 0.216327 0.484102 0.860825 0.357 Uiso 1 1 calc R . . . .
C5 C 0.3430(6) 0.5473(5) 0.9316(5) 0.239(4) Uani 1 1 d D . . . .
H5A H 0.365665 0.547949 0.987993 0.287 Uiso 1 1 calc R . . . .
H5B H 0.340537 0.614892 0.931204 0.287 Uiso 1 1 calc R . . . .
C6 C 0.4366(4) 0.5634(3) 0.9020(2) 0.1262(13) Uani 1 1 d D . . . .
H6A H 0.494238 0.573390 0.946262 0.151 Uiso 1 1 calc R . . . .
H6B H 0.460510 0.628453 0.880719 0.151 Uiso 1 1 calc R . . . .
C7 C 0.4171(2) 0.47243(19) 0.76022(17) 0.0855(7) Uani 1 1 d . . . . .
H7 H 0.424145 0.527840 0.733467 0.103 Uiso 1 1 calc R . . . .
C8 C 0.40213(19) 0.37324(16) 0.72791(14) 0.0693(5) Uani 1 1 d . . . . .
C9 C 0.3970(3) 0.32010(19) 0.64617(15) 0.0890(8) Uani 1 1 d . . . . .
H9A H 0.338232 0.319696 0.607804 0.107 Uiso 1 1 calc R . . . .
H9B H 0.464688 0.358931 0.629661 0.107 Uiso 1 1 calc R . . . .
C10 C 0.38010(16) 0.15559(16) 0.58129(10) 0.0565(4) Uani 1 1 d . . . . .
H10 H 0.401248 0.193607 0.540932 0.068 Uiso 1 1 calc R . . . .
C11 C 0.35341(15) 0.04503(15) 0.56331(10) 0.0522(4) Uani 1 1 d . . . . .
C12 C 0.36533(15) -0.00074(16) 0.48653(10) 0.0557(4) Uani 1 1 d . . . . .
C13 C 0.41543(19) 0.0616(2) 0.43178(12) 0.0699(5) Uani 1 1 d . . . . .
H13 H 0.439560 0.135272 0.443413 0.084 Uiso 1 1 calc R . . . .
C14 C 0.4289(2) 0.0151(2) 0.36178(13) 0.0806(7) Uani 1 1 d . . . . .
H14 H 0.462459 0.057945 0.326917 0.097 Uiso 1 1 calc R . . . .
C15 C 0.3938(2) -0.0938(3) 0.34210(14) 0.0885(8) Uani 1 1 d . . . . .
H15 H 0.403286 -0.124155 0.294307 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3448(2) -0.1571(2) 0.39362(15) 0.0857(7) Uani 1 1 d . . . . .
H16 H 0.320742 -0.230591 0.380384 0.103 Uiso 1 1 calc R . . . .
C17 C 0.33034(18) -0.11156(19) 0.46682(12) 0.0661(5) Uani 1 1 d . . . . .
C18 C 0.2830(2) -0.17672(18) 0.52126(14) 0.0738(6) Uani 1 1 d . . . . .
H18 H 0.257077 -0.250433 0.506760 0.089 Uiso 1 1 calc R . . . .
C19 C 0.27474(19) -0.13431(17) 0.59383(13) 0.0685(5) Uani 1 1 d . . . . .
H19 H 0.244266 -0.179086 0.628489 0.082 Uiso 1 1 calc R . . . .
C20 C 0.31196(15) -0.02247(15) 0.61756(10) 0.0546(4) Uani 1 1 d . . . . .
C21 C 0.0651(15) 0.5937(13) 0.652(2) 0.67(3) Uani 1 1 d D . . . .
H21A H 0.087469 0.633830 0.610887 1.009 Uiso 1 1 calc R . . . .
H21B H -0.004119 0.587967 0.659284 1.009 Uiso 1 1 calc R . . . .
H21C H 0.118172 0.629572 0.701702 1.009 Uiso 1 1 calc R . . . .
C22 C 0.055(2) 0.4786(15) 0.6260(16) 0.55(2) Uani 1 1 d D . . . .
H22A H 0.001235 0.440253 0.576233 0.664 Uiso 1 1 calc R . . . .
H22B H 0.124469 0.482179 0.618978 0.664 Uiso 1 1 calc R . . . .
C23 C 0.0235(19) 0.4310(17) 0.6886(12) 0.515(16) Uani 1 1 d D . . . .
H23A H -0.051303 0.415859 0.688808 0.618 Uiso 1 1 calc R . . . .
H23B H 0.069352 0.477794 0.739340 0.618 Uiso 1 1 calc R . . . .
C24 C 0.0338(8) 0.3303(7) 0.6779(8) 0.325(7) Uani 1 1 d D . . . .
H24A H 0.062910 0.327219 0.630010 0.390 Uiso 1 1 calc R . . . .
H24B H 0.089684 0.338841 0.722983 0.390 Uiso 1 1 calc R . . . .
C25 C -0.0457(7) 0.2372(7) 0.6716(8) 0.373(9) Uani 1 1 d D . . . .
H25A H -0.103187 0.235553 0.631212 0.448 Uiso 1 1 calc R . . . .
H25B H -0.068707 0.241712 0.722197 0.448 Uiso 1 1 calc R . . . .
C26 C -0.0563(3) 0.1342(3) 0.6553(3) 0.1232(12) Uani 1 1 d D . . . .
H26A H -0.057777 0.115247 0.598581 0.148 Uiso 1 1 calc R . . . .
H26B H -0.125467 0.085079 0.665193 0.148 Uiso 1 1 calc R . . . .
C27 C 0.0291(2) 0.0776(2) 0.76888(17) 0.0873(7) Uani 1 1 d . . . . .
H27 H -0.029040 0.049556 0.794063 0.105 Uiso 1 1 calc R . . . .
C28 C 0.12926(18) 0.0841(2) 0.79095(14) 0.0734(6) Uani 1 1 d . . . . .
C29 C 0.1816(2) 0.0482(3) 0.85413(19) 0.1040(10) Uani 1 1 d . . . . .
H29A H 0.152814 -0.029100 0.841250 0.125 Uiso 1 1 calc R . . . .
H29B H 0.166781 0.067888 0.905667 0.125 Uiso 1 1 calc R . . . .
C30 C 0.36264(19) 0.10531(18) 0.92457(11) 0.0663(5) Uani 1 1 d . . . . .
H30 H 0.328349 0.081911 0.966217 0.080 Uiso 1 1 calc R . . . .
C31 C 0.47769(17) 0.14333(15) 0.94095(10) 0.0582(4) Uani 1 1 d . . . . .
C32 C 0.5341(2) 0.14191(16) 1.01862(11) 0.0647(5) Uani 1 1 d . . . . .
C33 C 0.4809(3) 0.1073(2) 1.08185(13) 0.0821(7) Uani 1 1 d . . . . .
H33 H 0.406806 0.087313 1.075100 0.098 Uiso 1 1 calc R . . . .
C34 C 0.5372(3) 0.1030(3) 1.15307(15) 0.1010(10) Uani 1 1 d . . . . .
H34 H 0.500455 0.078811 1.193431 0.121 Uiso 1 1 calc R . . . .
C35 C 0.6486(4) 0.1342(3) 1.16564(16) 0.1106(11) Uani 1 1 d . . . . .
H35 H 0.685648 0.130118 1.213853 0.133 Uiso 1 1 calc R . . . .
C36 C 0.7026(3) 0.1704(3) 1.10774(16) 0.0963(8) Uani 1 1 d . . . . .
H36 H 0.777295 0.193227 1.117026 0.116 Uiso 1 1 calc R . . . .
C37 C 0.6466(2) 0.17409(19) 1.03229(13) 0.0746(6) Uani 1 1 d . . . . .
C38 C 0.7036(2) 0.2090(2) 0.97087(15) 0.0816(6) Uani 1 1 d . . . . .
H38 H 0.778287 0.231423 0.980645 0.098 Uiso 1 1 calc R . . . .
C39 C 0.65139(19) 0.2105(2) 0.89808(14) 0.0739(6) Uani 1 1 d . . . . .
H39 H 0.690886 0.233985 0.858928 0.089 Uiso 1 1 calc R . . . .
C40 C 0.53753(17) 0.17671(16) 0.88073(11) 0.0587(4) Uani 1 1 d . . . . .
C41 C 0.72564(18) 0.62629(18) 0.73066(15) 0.0731(6) Uani 1 1 d . . . . .
C42 C 0.6882(2) 0.5835(2) 0.7944(2) 0.0941(8) Uani 1 1 d . . . . .
H42 H 0.670043 0.622627 0.832085 0.113 Uiso 1 1 calc R . . . .
C43 C 0.6762(3) 0.4795(3) 0.8042(3) 0.1172(12) Uani 1 1 d . . . . .
H43 H 0.653283 0.453060 0.849003 0.141 Uiso 1 1 calc R . . . .
C44 C 0.6981(4) 0.4209(3) 0.7486(3) 0.1387(15) Uani 1 1 d . . . . .
H44 H 0.688885 0.353020 0.754235 0.166 Uiso 1 1 calc R . . . .
C45 C 0.7338(4) 0.4599(3) 0.6840(3) 0.1486(17) Uani 1 1 d . . . . .
H45 H 0.748321 0.418578 0.645288 0.178 Uiso 1 1 calc R . . . .
C46 C 0.7484(3) 0.5607(2) 0.6761(2) 0.1051(10) Uani 1 1 d . . . . .
H46 H 0.774842 0.586650 0.632170 0.126 Uiso 1 1 calc R . . . .
C47 C 0.60603(17) 0.70597(15) 0.66346(13) 0.0638(5) Uani 1 1 d . . . . .
C48 C 0.52927(18) 0.72435(18) 0.69925(16) 0.0718(5) Uani 1 1 d . . . . .
H48 H 0.551241 0.763570 0.751782 0.086 Uiso 1 1 calc R . . . .
C49 C 0.4212(2) 0.6860(2) 0.6589(2) 0.0893(8) Uani 1 1 d . . . . .
H49 H 0.372743 0.700045 0.684514 0.107 Uiso 1 1 calc R . . . .
C50 C 0.3864(2) 0.6271(2) 0.5811(2) 0.1020(10) Uani 1 1 d . . . . .
H50 H 0.314298 0.600726 0.554141 0.122 Uiso 1 1 calc R . . . .
C51 C 0.4595(3) 0.6077(2) 0.5437(2) 0.0999(9) Uani 1 1 d . . . . .
H51 H 0.436815 0.568251 0.491175 0.120 Uiso 1 1 calc R . . . .
C52 C 0.5661(2) 0.6465(2) 0.58392(16) 0.0823(6) Uani 1 1 d . . . . .
H52 H 0.613879 0.632788 0.557225 0.099 Uiso 1 1 calc R . . . .
C53 C 0.82291(17) 0.79052(16) 0.65830(13) 0.0630(5) Uani 1 1 d . . . . .
C54 C 0.8099(2) 0.8313(2) 0.59136(17) 0.0912(7) Uani 1 1 d . . . . .
H54 H 0.742823 0.829249 0.572301 0.109 Uiso 1 1 calc R . . . .
C55 C 0.8934(3) 0.8761(3) 0.5504(2) 0.1204(12) Uani 1 1 d . . . . .
H55 H 0.880305 0.901280 0.504269 0.145 Uiso 1 1 calc R . . . .
C56 C 0.9931(3) 0.8833(3) 0.5770(2) 0.1176(12) Uani 1 1 d . . . . .
H56 H 1.048434 0.912877 0.549547 0.141 Uiso 1 1 calc R . . . .
C57 C 1.0106(3) 0.8471(3) 0.6438(2) 0.1046(10) Uani 1 1 d . . . . .
H57 H 1.079342 0.853276 0.663498 0.125 Uiso 1 1 calc R . . . .
C58 C 0.9276(2) 0.8005(2) 0.68397(17) 0.0840(7) Uani 1 1 d . . . . .
H58 H 0.942071 0.774941 0.729578 0.101 Uiso 1 1 calc R . . . .
C59 C 0.76953(16) 0.83578(18) 0.79149(12) 0.0638(5) Uani 1 1 d . . . . .
C60 C 0.75069(18) 0.92496(19) 0.78744(15) 0.0755(6) Uani 1 1 d . . . . .
H60 H 0.711756 0.927232 0.739388 0.091 Uiso 1 1 calc R . . . .
C61 C 0.7875(2) 1.0098(2) 0.8519(2) 0.0964(9) Uani 1 1 d . . . . .
H61 H 0.772390 1.067327 0.847418 0.116 Uiso 1 1 calc R . . . .
C62 C 0.8482(3) 1.0081(3) 0.92431(19) 0.1087(11) Uani 1 1 d . . . . .
H62 H 0.873558 1.064279 0.968512 0.130 Uiso 1 1 calc R . . . .
C63 C 0.8686(3) 0.9249(3) 0.92858(18) 0.1112(11) Uani 1 1 d . . . . .
H63 H 0.909591 0.924016 0.976211 0.133 Uiso 1 1 calc R . . . .
C64 C 0.8309(2) 0.8398(3) 0.86451(14) 0.0865(7) Uani 1 1 d . . . . .
H64 H 0.847132 0.783263 0.870311 0.104 Uiso 1 1 calc R . . . .
B1 B 0.73126(19) 0.74071(18) 0.71182(14) 0.0607(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9095(14) . ?
Fe1 O2 1.9080(15) . ?
Fe1 N3 2.1531(17) . ?
Fe1 N4 2.1060(14) . ?
Fe1 N7 2.1436(18) . ?
Fe1 N8 2.1159(15) . ?
O1 C20 1.308(2) . ?
O2 C40 1.309(2) . ?
N1 N2 1.336(3) . ?
N1 C6 1.481(3) . ?
N1 C7 1.325(3) . ?
N2 N3 1.318(2) . ?
N3 C8 1.346(3) . ?
N4 C9 1.475(3) . ?
N4 C10 1.296(2) . ?
N5 N6 1.331(3) . ?
N5 C26 1.477(4) . ?
N5 C27 1.327(4) . ?
N6 N7 1.315(3) . ?
N7 C28 1.350(3) . ?
N8 C29 1.482(3) . ?
N8 C30 1.290(3) . ?
C1 C2 1.465(14) . ?
C2 C3 1.484(13) . ?
C3 C4 1.416(8) . ?
C4 C5 1.268(7) . ?
C5 C6 1.403(6) . ?
C7 C8 1.356(3) . ?
C8 C9 1.482(3) . ?
C10 C11 1.422(3) . ?
C11 C12 1.457(2) . ?
C11 C20 1.414(2) . ?
C12 C13 1.415(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.379(4) . ?
C15 C16 1.372(4) . ?
C16 C17 1.418(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.355(3) . ?
C19 C20 1.418(3) . ?
C21 C22 1.572(16) . ?
C22 C23 1.359(16) . ?
C23 C24 1.481(14) . ?
C24 C25 1.284(10) . ?
C25 C26 1.386(8) . ?
C27 C28 1.351(4) . ?
C28 C29 1.476(4) . ?
C30 C31 1.425(3) . ?
C31 C32 1.451(3) . ?
C31 C40 1.416(2) . ?
C32 C33 1.417(3) . ?
C32 C37 1.406(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.394(5) . ?
C35 C36 1.347(5) . ?
C36 C37 1.428(3) . ?
C37 C38 1.417(4) . ?
C38 C39 1.357(3) . ?
C39 C40 1.419(3) . ?
C41 C42 1.371(4) . ?
C41 C46 1.399(4) . ?
C41 B1 1.656(3) . ?
C42 C43 1.439(5) . ?
C43 C44 1.339(6) . ?
C44 C45 1.357(6) . ?
C45 C46 1.376(4) . ?
C47 C48 1.404(3) . ?
C47 C52 1.406(3) . ?
C47 B1 1.650(3) . ?
C48 C49 1.395(3) . ?
C49 C50 1.380(4) . ?
C50 C51 1.381(5) . ?
C51 C52 1.377(4) . ?
C53 C54 1.367(3) . ?
C53 C58 1.401(3) . ?
C53 B1 1.639(3) . ?
C54 C55 1.399(4) . ?
C55 C56 1.353(5) . ?
C56 C57 1.340(5) . ?
C57 C58 1.389(4) . ?
C59 C60 1.398(3) . ?
C59 C64 1.390(3) . ?
C59 B1 1.638(3) . ?
C60 C61 1.382(3) . ?
C61 C62 1.405(5) . ?
C62 C63 1.329(5) . ?
C63 C64 1.377(4) . ?

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
O1 Fe1 N3 161.15(6) . . ?
O1 Fe1 N4 85.83(6) . . ?
O1 Fe1 N7 92.04(7) . . ?
O1 Fe1 N8 97.16(6) . . ?
O2 Fe1 O1 98.40(7) . . ?
O2 Fe1 N3 91.22(7) . . ?
O2 Fe1 N4 103.79(6) . . ?
O2 Fe1 N7 159.51(6) . . ?
O2 Fe1 N8 85.48(6) . . ?
N4 Fe1 N3 76.11(6) . . ?
N4 Fe1 N7 94.47(7) . . ?
N4 Fe1 N8 169.79(7) . . ?
N7 Fe1 N3 84.13(7) . . ?
N8 Fe1 N3 99.74(7) . . ?
N8 Fe1 N7 75.72(7) . . ?
C20 O1 Fe1 135.34(12) . . ?
C40 O2 Fe1 135.87(12) . . ?
N2 N1 C6 119.7(3) . . ?
C7 N1 N2 112.2(2) . . ?
C7 N1 C6 128.1(3) . . ?
N3 N2 N1 104.75(19) . . ?
N2 N3 Fe1 132.67(15) . . ?
N2 N3 C8 110.63(18) . . ?
C8 N3 Fe1 116.37(14) . . ?
C9 N4 Fe1 118.65(13) . . ?
C10 N4 Fe1 125.58(13) . . ?
C10 N4 C9 115.77(16) . . ?
N6 N5 C26 119.7(3) . . ?
C27 N5 N6 112.3(2) . . ?
C27 N5 C26 128.0(3) . . ?
N7 N6 N5 105.0(2) . . ?
N6 N7 Fe1 132.58(14) . . ?
N6 N7 C28 110.27(19) . . ?
C28 N7 Fe1 117.12(15) . . ?
C29 N8 Fe1 116.41(15) . . ?
C30 N8 Fe1 126.29(14) . . ?
C30 N8 C29 117.27(18) . . ?
C1 C2 C3 116.0(14) . . ?
C4 C3 C2 113.6(11) . . ?
C5 C4 C3 131.9(7) . . ?
C4 C5 C6 138.2(5) . . ?
C5 C6 N1 113.4(3) . . ?
N1 C7 C8 105.4(2) . . ?
N3 C8 C7 107.0(2) . . ?
N3 C8 C9 119.01(19) . . ?
C7 C8 C9 133.9(2) . . ?
N4 C9 C8 109.03(17) . . ?
N4 C10 C11 127.37(16) . . ?
C10 C11 C12 119.64(15) . . ?
C20 C11 C10 121.21(15) . . ?
C20 C11 C12 119.12(17) . . ?
C13 C12 C11 123.24(19) . . ?
C17 C12 C11 118.98(17) . . ?
C17 C12 C13 117.70(18) . . ?
C14 C13 C12 121.0(2) . . ?
C13 C14 C15 121.3(2) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 120.7(3) . . ?
C12 C17 C16 119.8(2) . . ?
C12 C17 C18 119.62(18) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 122.89(17) . . ?
O1 C20 C19 117.50(17) . . ?
C11 C20 C19 119.61(17) . . ?
C23 C22 C21 103.5(19) . . ?
C22 C23 C24 107.5(19) . . ?
C25 C24 C23 124.0(14) . . ?
C24 C25 C26 133.4(10) . . ?
C25 C26 N5 114.1(4) . . ?
N5 C27 C28 105.2(2) . . ?
N7 C28 C27 107.3(2) . . ?
N7 C28 C29 117.8(2) . . ?
C27 C28 C29 134.9(2) . . ?
C28 C29 N8 108.69(19) . . ?
N8 C30 C31 127.55(17) . . ?
C30 C31 C32 119.89(17) . . ?
C40 C31 C30 120.94(17) . . ?
C40 C31 C32 119.05(19) . . ?
C33 C32 C31 123.2(2) . . ?
C37 C32 C31 119.22(19) . . ?
C37 C32 C33 117.6(2) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 121.0(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C37 121.0(3) . . ?
C32 C37 C36 119.7(2) . . ?
C32 C37 C38 119.8(2) . . ?
C38 C37 C36 120.5(3) . . ?
C39 C38 C37 121.3(2) . . ?
C38 C39 C40 121.1(2) . . ?
O2 C40 C31 123.11(19) . . ?
O2 C40 C39 117.33(17) . . ?
C31 C40 C39 119.54(18) . . ?
C42 C41 C46 115.2(3) . . ?
C42 C41 B1 123.7(2) . . ?
C46 C41 B1 120.7(2) . . ?
C41 C42 C43 121.6(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C44 C45 120.6(3) . . ?
C44 C45 C46 119.7(4) . . ?
C45 C46 C41 123.4(3) . . ?
C48 C47 C52 115.0(2) . . ?
C48 C47 B1 123.7(2) . . ?
C52 C47 B1 121.0(2) . . ?
C49 C48 C47 122.4(2) . . ?
C50 C49 C48 120.0(3) . . ?
C49 C50 C51 119.4(3) . . ?
C52 C51 C50 120.1(3) . . ?
C51 C52 C47 123.1(3) . . ?
C54 C53 C58 114.5(2) . . ?
C54 C53 B1 125.8(2) . . ?
C58 C53 B1 119.5(2) . . ?
C53 C54 C55 122.5(3) . . ?
C56 C55 C54 120.8(3) . . ?
C57 C56 C55 118.7(3) . . ?
C56 C57 C58 120.9(3) . . ?
C57 C58 C53 122.4(3) . . ?
C60 C59 B1 120.98(19) . . ?
C64 C59 C60 115.1(2) . . ?
C64 C59 B1 123.6(2) . . ?
C61 C60 C59 122.7(3) . . ?
C60 C61 C62 119.1(3) . . ?
C63 C62 C61 118.9(3) . . ?
C62 C63 C64 121.9(3) . . ?
C63 C64 C59 122.2(3) . . ?
C47 B1 C41 103.31(16) . . ?
C53 B1 C41 109.42(18) . . ?
C53 B1 C47 113.55(17) . . ?
C59 B1 C41 115.11(18) . . ?
C59 B1 C47 111.39(17) . . ?
C59 B1 C53 104.35(16) . . ?

_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.829
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
