# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2071242tsrev
_database_code_depnum_ccdc_archive 'CCDC 2071242'
loop_
_audit_author_name
_audit_author_address
'Tsubasa Nishimura'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 N6'
_chemical_formula_sum            'C72 H72 N6'
_chemical_formula_weight         1021.35

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   33.9069(11)
_cell_length_b                   12.6916(2)
_cell_length_c                   16.8395(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.738(5)
_cell_angle_gamma                90
_cell_volume                     5882.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    16324
_cell_measurement_theta_min      1.8040
_cell_measurement_theta_max      30.8040

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42922
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7542
_reflns_number_gt                5875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+12.0673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7542
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.71351(6) 0.68659(14) 0.64035(12) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.68623(6) 0.75432(14) 0.48099(12) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.713606 0.754909 0.486199 0.023 Uiso 0.56(4) 1 calc R U P A 1
N3 N 0.78340(6) 0.69415(14) 0.63535(12) 0.0195(3) Uani 1 1 d . . . . .
H1B H 0.770266 0.720538 0.576611 0.023 Uiso 0.44(4) 1 calc R U P A 2
C1 C 0.64178(7) 0.78524(16) 0.40125(14) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.60619(7) 0.77074(16) 0.42141(15) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.572423 0.785568 0.378103 0.024 Uiso 1 1 calc R U . . .
C3 C 0.62998(7) 0.73185(16) 0.51410(14) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.68060(7) 0.72239(16) 0.55106(14) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.76007(7) 0.67368(16) 0.67772(14) 0.0172(4) Uani 1 1 d . . . . .
C6 C 0.79460(7) 0.63173(16) 0.77638(14) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.83769(7) 0.62658(16) 0.78913(14) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.867305 0.601457 0.845904 0.023 Uiso 1 1 calc R U . . .
C8 C 0.83102(7) 0.66600(16) 0.70121(14) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.63293(7) 0.82590(16) 0.31454(14) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.61112(7) 0.70042(16) 0.57094(14) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.57867(8) 0.61551(17) 0.53980(16) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.56215(9) 0.58653(19) 0.59546(18) 0.0305(5) Uani 1 1 d . . . . .
H4 H 0.540134 0.529201 0.574187 0.037 Uiso 1 1 calc R U . . .
C13 C 0.57681(10) 0.6387(2) 0.68077(19) 0.0364(6) Uani 1 1 d . . . . .
C14 C 0.60903(9) 0.7217(2) 0.71045(18) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.619386 0.758248 0.768862 0.040 Uiso 1 1 calc R U . . .
C15 C 0.62678(8) 0.75348(18) 0.65795(16) 0.0241(4) Uani 1 1 d . . . . .
C16 C 0.56194(10) 0.5548(2) 0.4482(2) 0.0373(6) Uani 1 1 d . . . . .
H6 H 0.546937 0.488491 0.447473 0.056 Uiso 1 1 calc R U . . .
H7 H 0.589874 0.539653 0.446783 0.056 Uiso 1 1 calc R U . . .
H8 H 0.538130 0.596833 0.390675 0.056 Uiso 1 1 calc R U . . .
C17 C 0.55890(15) 0.6053(3) 0.7411(3) 0.0648(11) Uani 1 1 d . . . . .
H9A H 0.573150 0.651293 0.798413 0.097 Uiso 0.47(5) 1 calc R U P . .
H10A H 0.523406 0.610869 0.701265 0.097 Uiso 0.47(5) 1 calc R U P . .
H11A H 0.568584 0.532241 0.762630 0.097 Uiso 0.47(5) 1 calc R U P . .
H9B H 0.536943 0.544976 0.709792 0.097 Uiso 0.53(5) 1 calc R U P . .
H10B H 0.586687 0.585400 0.806941 0.097 Uiso 0.53(5) 1 calc R U P . .
H11B H 0.541510 0.664028 0.745575 0.097 Uiso 0.53(5) 1 calc R U P . .
C18 C 0.66336(8) 0.84175(19) 0.69842(17) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.655898 0.893046 0.731394 0.044 Uiso 1 1 calc R U . . .
H13 H 0.661957 0.876460 0.644832 0.044 Uiso 1 1 calc R U . . .
H14 H 0.696025 0.813150 0.745351 0.044 Uiso 1 1 calc R U . . .
C19 C 0.78188(7) 0.60828(16) 0.84566(14) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.74637(8) 0.53306(17) 0.82286(15) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.73387(9) 0.51759(19) 0.88781(17) 0.0273(5) Uani 1 1 d . . . . .
H15 H 0.710619 0.465052 0.873526 0.033 Uiso 1 1 calc R U . . .
C22 C 0.75447(8) 0.57682(19) 0.97246(16) 0.0272(5) Uani 1 1 d . . . . .
C23 C 0.78925(8) 0.65112(18) 0.99329(15) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.803341 0.692701 1.050729 0.030 Uiso 1 1 calc R U . . .
C24 C 0.80427(8) 0.66692(18) 0.93273(15) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.72125(8) 0.46585(19) 0.73207(16) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.714952 0.395801 0.746894 0.041 Uiso 1 1 calc R U . . .
H18 H 0.742042 0.459187 0.709550 0.041 Uiso 1 1 calc R U . . .
H19 H 0.690403 0.498822 0.680700 0.041 Uiso 1 1 calc R U . . .
C26 C 0.74071(10) 0.5591(2) 1.04147(19) 0.0352(6) Uani 1 1 d . . . . .
H20 H 0.766725 0.520365 1.099001 0.053 Uiso 1 1 calc R U . . .
H21 H 0.710550 0.518222 1.008446 0.053 Uiso 1 1 calc R U . . .
H22 H 0.735878 0.627249 1.062019 0.053 Uiso 1 1 calc R U . . .
C27 C 0.84374(8) 0.7465(2) 0.96289(16) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.849391 0.788907 1.017269 0.043 Uiso 1 1 calc R U . . .
H24 H 0.833729 0.792533 0.907368 0.043 Uiso 1 1 calc R U . . .
H25 H 0.873749 0.709664 0.983629 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58286(7) 0.86455(17) 0.23624(14) 0.0206(4) Uani 1 1 d . . . . .
C29 C 0.56825(7) 0.96403(17) 0.24605(15) 0.0221(4) Uani 1 1 d . . . . .
C30 C 0.52231(8) 1.00125(18) 0.17097(15) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.512405 1.068811 0.177433 0.029 Uiso 1 1 calc R U . . .
C31 C 0.49064(7) 0.94277(18) 0.08718(15) 0.0239(4) Uani 1 1 d . . . . .
C32 C 0.50568(7) 0.84368(18) 0.07949(15) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.484310 0.802484 0.022747 0.030 Uiso 1 1 calc R U . . .
C33 C 0.55115(7) 0.80311(18) 0.15256(15) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.60164(8) 1.0314(2) 0.33446(16) 0.0291(5) Uani 1 1 d . . . . .
H28 H 0.609267 0.995030 0.393210 0.044 Uiso 1 1 calc R U . . .
H29 H 0.585698 1.098689 0.327491 0.044 Uiso 1 1 calc R U . . .
H30 H 0.631716 1.044528 0.340279 0.044 Uiso 1 1 calc R U . . .
C35 C 0.44185(8) 0.9858(2) 0.00572(16) 0.0281(5) Uani 1 1 d . . . . .
H31 H 0.416121 0.945733 0.002050 0.042 Uiso 1 1 calc R U . . .
H32 H 0.438029 0.979567 -0.056441 0.042 Uiso 1 1 calc R U . . .
H33 H 0.439634 1.060101 0.018526 0.042 Uiso 1 1 calc R U . . .
C36 C 0.56582(9) 0.6956(2) 0.14016(18) 0.0330(5) Uani 1 1 d . . . . .
H34 H 0.537739 0.661088 0.082596 0.049 Uiso 1 1 calc R U . . .
H35 H 0.577443 0.652976 0.198452 0.049 Uiso 1 1 calc R U . . .
H36 H 0.591818 0.703027 0.131355 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.325(2) . ?
N1 C4 1.324(2) . ?
N2 C4 1.362(3) . ?
N2 C1 1.365(2) . ?
N2 H1A 0.8800 . ?
N3 C5 1.364(3) . ?
N3 C8 1.368(2) . ?
N3 H1B 0.8800 . ?
C1 C9 1.406(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(3) . ?
C3 C10 1.483(3) . ?
C5 C6 1.464(3) . ?
C6 C7 1.349(3) . ?
C6 C19 1.491(3) . ?
C7 C8 1.450(3) . ?
C7 H3 0.9500 . ?
C8 C9 1.398(3) 7_666 ?
C9 C28 1.499(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.405(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.508(3) . ?
C12 C13 1.384(4) . ?
C12 H4 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C17 1.517(3) . ?
C14 C15 1.388(3) . ?
C14 H5 0.9500 . ?
C15 C18 1.507(3) . ?
C16 H6 0.9800 . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C17 H9A 0.9800 . ?
C17 H10A 0.9800 . ?
C17 H11A 0.9800 . ?
C17 H9B 0.9800 . ?
C17 H10B 0.9800 . ?
C17 H11B 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C19 C20 1.403(3) . ?
C19 C24 1.407(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.507(3) . ?
C21 C22 1.386(3) . ?
C21 H15 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C26 1.501(3) . ?
C23 C24 1.395(3) . ?
C23 H16 0.9500 . ?
C24 C27 1.508(3) . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C25 H19 0.9800 . ?
C26 H20 0.9800 . ?
C26 H21 0.9800 . ?
C26 H22 0.9800 . ?
C27 H23 0.9800 . ?
C27 H24 0.9800 . ?
C27 H25 0.9800 . ?
C28 C29 1.401(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.396(3) . ?
C29 C34 1.504(3) . ?
C30 C31 1.387(3) . ?
C30 H26 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C35 1.505(3) . ?
C32 C33 1.393(3) . ?
C32 H27 0.9500 . ?
C33 C36 1.508(3) . ?
C34 H28 0.9800 . ?
C34 H29 0.9800 . ?
C34 H30 0.9800 . ?
C35 H31 0.9800 . ?
C35 H32 0.9800 . ?
C35 H33 0.9800 . ?
C36 H34 0.9800 . ?
C36 H35 0.9800 . ?
C36 H36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C4 124.21(18) . . ?
C4 N2 C1 107.74(16) . . ?
C4 N2 H1A 126.1 . . ?
C1 N2 H1A 126.1 . . ?
C5 N3 C8 107.25(16) . . ?
C5 N3 H1B 126.4 . . ?
C8 N3 H1B 126.4 . . ?
N2 C1 C9 124.79(18) . . ?
N2 C1 C2 109.04(17) . . ?
C9 C1 C2 126.17(18) . . ?
C3 C2 C1 107.36(17) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 106.38(17) . . ?
C2 C3 C10 130.27(18) . . ?
C4 C3 C10 123.33(17) . . ?
N1 C4 N2 129.35(18) . . ?
N1 C4 C3 121.17(18) . . ?
N2 C4 C3 109.47(17) . . ?
N1 C5 N3 128.47(18) . . ?
N1 C5 C6 121.71(18) . . ?
N3 C5 C6 109.82(16) . . ?
C7 C6 C5 105.80(17) . . ?
C7 C6 C19 130.34(18) . . ?
C5 C6 C19 123.75(17) . . ?
C6 C7 C8 108.20(17) . . ?
C6 C7 H3 125.9 . . ?
C8 C7 H3 125.9 . . ?
N3 C8 C9 125.15(18) . 7_666 ?
N3 C8 C7 108.92(17) . . ?
C9 C8 C7 125.93(18) 7_666 . ?
C8 C9 C1 122.96(18) 7_666 . ?
C8 C9 C28 118.41(17) 7_666 . ?
C1 C9 C28 118.62(18) . . ?
C11 C10 C15 119.58(19) . . ?
C11 C10 C3 120.29(18) . . ?
C15 C10 C3 120.10(18) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 119.7(2) . . ?
C10 C11 C16 121.23(19) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H4 119.0 . . ?
C11 C12 H4 119.0 . . ?
C12 C13 C14 117.9(2) . . ?
C12 C13 C17 121.3(2) . . ?
C14 C13 C17 120.7(2) . . ?
C13 C14 C15 122.4(2) . . ?
C13 C14 H5 118.8 . . ?
C15 C14 H5 118.8 . . ?
C14 C15 C10 119.0(2) . . ?
C14 C15 C18 118.5(2) . . ?
C10 C15 C18 122.54(19) . . ?
C11 C16 H6 109.5 . . ?
C11 C16 H7 109.5 . . ?
H6 C16 H7 109.5 . . ?
C11 C16 H8 109.5 . . ?
H6 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C13 C17 H9A 109.5 . . ?
C13 C17 H10A 109.5 . . ?
H9A C17 H10A 109.5 . . ?
C13 C17 H11A 109.5 . . ?
H9A C17 H11A 109.5 . . ?
H10A C17 H11A 109.5 . . ?
H9B C17 H10B 109.5 . . ?
H9B C17 H11B 109.5 . . ?
H10B C17 H11B 109.5 . . ?
C15 C18 H12 109.5 . . ?
C15 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C15 C18 H14 109.5 . . ?
H12 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
C20 C19 C24 119.98(18) . . ?
C20 C19 C6 121.05(18) . . ?
C24 C19 C6 118.89(19) . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 C25 117.7(2) . . ?
C19 C20 C25 123.32(18) . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H15 119.1 . . ?
C20 C21 H15 119.1 . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 C26 121.1(2) . . ?
C23 C22 C26 120.6(2) . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H16 118.9 . . ?
C24 C23 H16 118.9 . . ?
C23 C24 C19 118.7(2) . . ?
C23 C24 C27 118.8(2) . . ?
C19 C24 C27 122.53(19) . . ?
C20 C25 H17 109.5 . . ?
C20 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C20 C25 H19 109.5 . . ?
H17 C25 H19 109.5 . . ?
H18 C25 H19 109.5 . . ?
C22 C26 H20 109.5 . . ?
C22 C26 H21 109.5 . . ?
H20 C26 H21 109.5 . . ?
C22 C26 H22 109.5 . . ?
H20 C26 H22 109.5 . . ?
H21 C26 H22 109.5 . . ?
C24 C27 H23 109.5 . . ?
C24 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C24 C27 H25 109.5 . . ?
H23 C27 H25 109.5 . . ?
H24 C27 H25 109.5 . . ?
C29 C28 C33 120.10(19) . . ?
C29 C28 C9 119.22(18) . . ?
C33 C28 C9 120.66(19) . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 C34 120.1(2) . . ?
C28 C29 C34 121.06(19) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H26 118.9 . . ?
C29 C30 H26 118.9 . . ?
C30 C31 C32 118.05(19) . . ?
C30 C31 C35 121.2(2) . . ?
C32 C31 C35 120.7(2) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H27 119.0 . . ?
C33 C32 H27 119.0 . . ?
C32 C33 C28 118.9(2) . . ?
C32 C33 C36 119.8(2) . . ?
C28 C33 C36 121.27(19) . . ?
C29 C34 H28 109.5 . . ?
C29 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C29 C34 H30 109.5 . . ?
H28 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C31 C35 H31 109.5 . . ?
C31 C35 H32 109.5 . . ?
H31 C35 H32 109.5 . . ?
C31 C35 H33 109.5 . . ?
H31 C35 H33 109.5 . . ?
H32 C35 H33 109.5 . . ?
C33 C36 H34 109.5 . . ?
C33 C36 H35 109.5 . . ?
H34 C36 H35 109.5 . . ?
C33 C36 H36 109.5 . . ?
H34 C36 H36 109.5 . . ?
H35 C36 H36 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 C1 C9 178.3(2) . . . . ?
C4 N2 C1 C2 -0.8(2) . . . . ?
N2 C1 C2 C3 0.5(2) . . . . ?
C9 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C10 -178.4(2) . . . . ?
C5 N1 C4 N2 -1.2(3) . . . . ?
C5 N1 C4 C3 178.35(19) . . . . ?
C1 N2 C4 N1 -179.6(2) . . . . ?
C1 N2 C4 C3 0.8(2) . . . . ?
C2 C3 C4 N1 179.88(19) . . . . ?
C10 C3 C4 N1 -1.6(3) . . . . ?
C2 C3 C4 N2 -0.5(2) . . . . ?
C10 C3 C4 N2 178.05(18) . . . . ?
C4 N1 C5 N3 0.6(3) . . . . ?
C4 N1 C5 C6 -178.76(19) . . . . ?
C8 N3 C5 N1 -178.6(2) . . . . ?
C8 N3 C5 C6 0.9(2) . . . . ?
N1 C5 C6 C7 178.35(19) . . . . ?
N3 C5 C6 C7 -1.1(2) . . . . ?
N1 C5 C6 C19 -5.1(3) . . . . ?
N3 C5 C6 C19 175.42(18) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C19 C6 C7 C8 -175.3(2) . . . . ?
C5 N3 C8 C9 179.6(2) . . . 7_666 ?
C5 N3 C8 C7 -0.3(2) . . . . ?
C6 C7 C8 N3 -0.4(2) . . . . ?
C6 C7 C8 C9 179.7(2) . . . 7_666 ?
N2 C1 C9 C8 3.4(3) . . . 7_666 ?
C2 C1 C9 C8 -177.5(2) . . . 7_666 ?
N2 C1 C9 C28 -175.16(19) . . . . ?
C2 C1 C9 C28 3.9(3) . . . . ?
C2 C3 C10 C11 64.2(3) . . . . ?
C4 C3 C10 C11 -113.9(2) . . . . ?
C2 C3 C10 C15 -117.7(3) . . . . ?
C4 C3 C10 C15 64.2(3) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
C3 C10 C11 C12 178.9(2) . . . . ?
C15 C10 C11 C16 -178.5(2) . . . . ?
C3 C10 C11 C16 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C16 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C17 -179.3(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C17 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C15 C18 -177.5(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C3 C10 C15 C14 -179.2(2) . . . . ?
C11 C10 C15 C18 177.0(2) . . . . ?
C3 C10 C15 C18 -1.1(3) . . . . ?
C7 C6 C19 C20 -122.8(3) . . . . ?
C5 C6 C19 C20 61.6(3) . . . . ?
C7 C6 C19 C24 60.6(3) . . . . ?
C5 C6 C19 C24 -115.1(2) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C6 C19 C20 C21 -176.73(19) . . . . ?
C24 C19 C20 C25 -179.00(19) . . . . ?
C6 C19 C20 C25 4.4(3) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C25 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C20 C21 C22 C26 -179.9(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C26 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C19 2.6(3) . . . . ?
C22 C23 C24 C27 -177.6(2) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C6 C19 C24 C23 174.55(18) . . . . ?
C20 C19 C24 C27 178.08(19) . . . . ?
C6 C19 C24 C27 -5.2(3) . . . . ?
C8 C9 C28 C29 -100.0(2) 7_666 . . . ?
C1 C9 C28 C29 78.7(3) . . . . ?
C8 C9 C28 C33 78.5(3) 7_666 . . . ?
C1 C9 C28 C33 -102.8(2) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
C9 C28 C29 C30 177.41(18) . . . . ?
C33 C28 C29 C34 -179.54(19) . . . . ?
C9 C28 C29 C34 -1.0(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C34 C29 C30 C31 178.7(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C29 C30 C31 C35 -178.13(19) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C35 C31 C32 C33 178.2(2) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C31 C32 C33 C36 -179.4(2) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C9 C28 C33 C32 -177.29(19) . . . . ?
C29 C28 C33 C36 -179.8(2) . . . . ?
C9 C28 C33 C36 1.7(3) . . . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2071243'
loop_
_audit_author_name
_audit_author_address
'Tsubasa Nishimura'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H74 Fe2 N12 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         1307.19

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   11.8870(8)
_cell_length_b                   13.2939(10)
_cell_length_c                   23.5461(16)
_cell_angle_alpha                78.373(2)
_cell_angle_beta                 89.739(2)
_cell_angle_gamma                65.489(2)
_cell_volume                     3303.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.4882
_cell_measurement_theta_max      25.0688
_cell_measurement_temperature    98.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.460
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372

_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.80

_exptl_special_details           
;
;

_diffrn_ambient_temperature      98.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ImuS

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            22683
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             11340
_reflns_number_gt                10110
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1029
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         11340
_refine_ls_number_parameters     852
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+4.6268P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe2 0.53313(3) 0.52517(3) 0.17159(2) 0.01332(9) Uani d . . . 1 . .
Fe Fe1 0.53576(3) 0.51747(3) 0.32245(2) 0.01365(9) Uani d . . . 1 . .
O O1 0.51944(14) 0.52606(14) 0.24642(6) 0.0185(3) Uani d . . . 1 . .
N N6 0.38000(16) 0.50541(16) 0.35464(8) 0.0156(4) Uani d . . . 1 . .
N N5 0.62874(17) 0.35404(16) 0.37111(8) 0.0157(4) Uani d . . . 1 . .
N N10 0.36920(16) 0.53252(16) 0.13958(8) 0.0157(4) Uani d . . . 1 . .
N N11 0.60488(16) 0.35445(16) 0.17779(8) 0.0161(4) Uani d . . . 1 . .
N N12 0.71101(17) 0.50763(16) 0.16003(8) 0.0159(4) Uani d . . . 1 . .
N N4 0.69701(17) 0.53388(16) 0.33575(8) 0.0177(4) Uani d . . . 1 . .
N N9 0.47678(16) 0.68447(16) 0.11842(8) 0.0155(4) Uani d . . . 1 . .
N N3 0.44857(17) 0.68674(16) 0.32246(8) 0.0167(4) Uani d . . . 1 . .
N N2 0.45558(17) 0.30235(16) 0.38998(8) 0.0177(4) Uani d . . . 1 . .
N N7 0.25714(17) 0.73408(16) 0.09823(8) 0.0184(4) Uani d . . . 1 . .
N N8 0.82253(18) 0.30624(17) 0.20066(9) 0.0214(4) Uani d . . . 1 . .
N N1 0.62119(18) 0.73768(17) 0.30256(9) 0.0216(4) Uani d . . . 1 . .
C C41 0.2653(2) 0.63009(19) 0.11769(10) 0.0171(5) Uani d . . . 1 . .
C C49 0.7253(2) 0.2814(2) 0.19722(10) 0.0196(5) Uani d . . . 1 . .
C C46 0.5396(2) 0.28892(19) 0.18242(10) 0.0178(5) Uani d . . . 1 . .
C C13 0.5757(2) 0.28087(19) 0.39168(10) 0.0173(5) Uani d . . . 1 . .
C C40 0.3568(2) 0.75624(19) 0.09615(10) 0.0164(5) Uani d . . . 1 . .
C C14 0.3666(2) 0.4068(2) 0.37371(10) 0.0175(5) Uani d . . . 1 . .
C C1 0.3232(2) 0.7509(2) 0.31975(10) 0.0180(5) Uani d . . . 1 . .
C C17 0.2630(2) 0.5920(2) 0.34915(9) 0.0174(5) Uani d . . . 1 . .
C C37 0.5466(2) 0.74465(19) 0.10220(10) 0.0169(5) Uani d . . . 1 . .
C C53 0.7499(2) 0.5933(2) 0.14597(10) 0.0178(5) Uani d . . . 1 . .
C C50 0.8138(2) 0.4111(2) 0.18352(10) 0.0187(5) Uani d . . . 1 . .
C C10 0.7539(2) 0.29403(19) 0.38860(9) 0.0164(5) Uani d . . . 1 . .
C C44 0.3329(2) 0.4451(2) 0.14775(9) 0.0164(5) Uani d . . . 1 . .
C C8 0.8152(2) 0.4491(2) 0.34927(10) 0.0177(5) Uani d . . . 1 . .
C C19 0.9767(2) 0.2596(2) 0.39813(10) 0.0202(5) Uani d . . . 1 . .
C C18 0.2342(2) 0.7077(2) 0.33267(10) 0.0181(5) Uani d . . . 1 . .
C C4 0.5016(2) 0.7613(2) 0.30625(10) 0.0202(5) Uani d . . . 1 . .
C C64 0.7328(2) 0.7858(2) 0.10036(10) 0.0191(5) Uani d . . . 1 . .
C C45 0.4118(2) 0.3302(2) 0.16751(10) 0.0175(5) Uani d . . . 1 . .
C C42 0.1593(2) 0.6040(2) 0.11412(10) 0.0200(5) Uani d . . . 1 . .
H H37 0.076 0.6568 0.1017 0.024 Uiso calc U . R 1 . .
C C28 0.0998(2) 0.7867(2) 0.33131(10) 0.0196(5) Uani d . . . 1 . .
C C15 0.2380(2) 0.4316(2) 0.37928(10) 0.0194(5) Uani d . . . 1 . .
H H38 0.2042 0.3779 0.391 0.023 Uiso calc U . R 1 . .
C C5 0.7101(2) 0.6324(2) 0.31607(10) 0.0201(5) Uani d . . . 1 . .
C C52 0.8809(2) 0.5483(2) 0.16334(10) 0.0225(5) Uani d . . . 1 . .
H H39 0.9301 0.5898 0.1594 0.027 Uiso calc U . R 1 . .
C C33 0.0179(2) 0.8091(2) 0.28289(10) 0.0214(5) Uani d . . . 1 . .
C C51 0.9206(2) 0.4365(2) 0.18613(11) 0.0232(5) Uani d . . . 1 . .
H H40 1.0028 0.3845 0.201 0.028 Uiso calc U . R 1 . .
C C7 0.9047(2) 0.4958(2) 0.33475(11) 0.0232(5) Uani d . . . 1 . .
H H41 0.9925 0.455 0.3387 0.028 Uiso calc U . R 1 . .
C C38 0.4679(2) 0.8562(2) 0.06895(10) 0.0200(5) Uani d . . . 1 . .
H H42 0.4935 0.9138 0.0524 0.024 Uiso calc U . R 1 . .
C C55 0.3534(2) 0.24891(19) 0.17024(10) 0.0190(5) Uani d . . . 1 . .
C C43 0.2009(2) 0.4910(2) 0.13173(10) 0.0196(5) Uani d . . . 1 . .
H H43 0.1525 0.4489 0.1334 0.024 Uiso calc U . R 1 . .
C C16 0.1744(2) 0.5447(2) 0.36478(10) 0.0193(5) Uani d . . . 1 . .
H H44 0.0873 0.5861 0.3648 0.023 Uiso calc U . R 1 . .
C C3 0.4063(2) 0.8757(2) 0.29299(11) 0.0261(6) Uani d . . . 1 . .
H H45 0.4182 0.9429 0.2807 0.031 Uiso calc U . R 1 . .
C C30 -0.0736(2) 0.8820(2) 0.38316(11) 0.0228(5) Uani d . . . 1 . .
H H46 -0.1049 0.9078 0.4172 0.027 Uiso calc U . R 1 . .
C C60 0.3589(2) 0.1968(2) 0.12355(10) 0.0203(5) Uani d . . . 1 . .
C C78 0.5571(2) 0.4457(2) 0.01265(11) 0.0288(6) Uani d . . . 1 . .
H H64 0.5697 0.3906 -0.0121 0.035 Uiso calc U . R 1 . .
H H65 0.5422 0.4124 0.0519 0.035 Uiso calc U . R 1 . .
C C54 0.6747(2) 0.7039(2) 0.11665(10) 0.0174(5) Uani d . . . 1 . .
C C12 0.6698(2) 0.1724(2) 0.42151(10) 0.0205(5) Uani d . . . 1 . .
H H47 0.6574 0.1071 0.4386 0.025 Uiso calc U . R 1 . .
C C11 0.7790(2) 0.1813(2) 0.42044(10) 0.0197(5) Uani d . . . 1 . .
H H48 0.8575 0.124 0.4375 0.024 Uiso calc U . R 1 . .
C C29 0.0542(2) 0.8263(2) 0.38113(10) 0.0213(5) Uani d . . . 1 . .
C C65 0.8161(2) 0.7732(2) 0.05675(10) 0.0212(5) Uani d . . . 1 . .
C C56 0.2846(2) 0.2326(2) 0.21711(10) 0.0223(5) Uani d . . . 1 . .
C C39 0.3512(2) 0.8640(2) 0.06567(10) 0.0210(5) Uani d . . . 1 . .
H H49 0.2791 0.9282 0.0469 0.025 Uiso calc U . R 1 . .
C C48 0.7364(2) 0.1674(2) 0.21463(11) 0.0260(5) Uani d . . . 1 . .
H H50 0.8101 0.1014 0.2297 0.031 Uiso calc U . R 1 . .
C C24 1.0346(2) 0.2795(2) 0.44408(11) 0.0252(5) Uani d . . . 1 . .
C C25 0.9848(2) 0.1411(2) 0.32439(11) 0.0261(5) Uani d . . . 1 . .
H H1 1.0477 0.0782 0.3103 0.039 Uiso calc U . R 1 . .
H H2 0.9492 0.2079 0.2923 0.039 Uiso calc U . R 1 . .
H H3 0.9191 0.1196 0.3395 0.039 Uiso calc U . R 1 . .
C C9 0.8439(2) 0.3366(2) 0.37706(10) 0.0185(5) Uani d . . . 1 . .
C C20 1.0441(2) 0.1680(2) 0.37227(11) 0.0233(5) Uani d . . . 1 . .
C C31 -0.1566(2) 0.9007(2) 0.33681(11) 0.0222(5) Uani d . . . 1 . .
C C69 0.7045(2) 0.8745(2) 0.12961(10) 0.0209(5) Uani d . . . 1 . .
C C47 0.6218(2) 0.1717(2) 0.20542(11) 0.0242(5) Uani d . . . 1 . .
H H51 0.5999 0.1094 0.2127 0.029 Uiso calc U . R 1 . .
C C59 0.2892(2) 0.1344(2) 0.12300(11) 0.0240(5) Uani d . . . 1 . .
H H52 0.2917 0.0999 0.0911 0.029 Uiso calc U . R 1 . .
C C58 0.2163(2) 0.1212(2) 0.16747(11) 0.0250(5) Uani d . . . 1 . .
C C6 0.8400(2) 0.6083(2) 0.31448(11) 0.0245(5) Uani d . . . 1 . .
H H53 0.8736 0.6617 0.3016 0.029 Uiso calc U . R 1 . .
C C72 0.6139(2) 0.8929(2) 0.17579(11) 0.0264(5) Uani d . . . 1 . .
H H4 0.6352 0.9302 0.2032 0.04 Uiso calc U . R 1 . .
H H5 0.6181 0.8197 0.1967 0.04 Uiso calc U . R 1 . .
H H6 0.5296 0.9409 0.1574 0.04 Uiso calc U . R 1 . .
C C70 0.8495(2) 0.6795(2) 0.02395(11) 0.0264(6) Uani d . . . 1 . .
H H7 0.9197 0.6118 0.0455 0.04 Uiso calc U . R 1 . .
H H8 0.8724 0.704 -0.0147 0.04 Uiso calc U . R 1 . .
H H9 0.778 0.6619 0.0198 0.04 Uiso calc U . R 1 . .
C C57 0.2175(2) 0.1686(2) 0.21482(11) 0.0249(5) Uani d . . . 1 . .
H H54 0.1713 0.1571 0.2465 0.03 Uiso calc U . R 1 . .
C C2 0.2967(2) 0.8693(2) 0.30139(11) 0.0249(5) Uani d . . . 1 . .
H H55 0.2171 0.9313 0.2962 0.03 Uiso calc U . R 1 . .
C C34 0.1408(2) 0.8077(2) 0.43293(11) 0.0286(6) Uani d . . . 1 . .
H H10 0.1877 0.8535 0.4226 0.043 Uiso calc U . R 1 . .
H H11 0.1985 0.7274 0.4441 0.043 Uiso calc U . R 1 . .
H H12 0.0923 0.8302 0.4656 0.043 Uiso calc U . R 1 . .
C C67 0.8479(2) 0.9344(2) 0.07487(11) 0.0256(6) Uani d . . . 1 . .
C C63 0.4359(2) 0.2085(2) 0.07371(11) 0.0264(5) Uani d . . . 1 . .
H H13 0.4217 0.1722 0.0439 0.04 Uiso calc U . R 1 . .
H H14 0.5239 0.1719 0.088 0.04 Uiso calc U . R 1 . .
H H15 0.4119 0.289 0.0569 0.04 Uiso calc U . R 1 . .
C C32 -0.1089(2) 0.8666(2) 0.28657(11) 0.0221(5) Uani d . . . 1 . .
H H56 -0.1646 0.883 0.2537 0.026 Uiso calc U . R 1 . .
C C77 0.6750(3) 0.4638(2) 0.01725(12) 0.0320(6) Uani d . . . 1 . .
H H66 0.6881 0.4998 -0.0218 0.038 Uiso calc U . R 1 . .
H H67 0.6635 0.5167 0.0432 0.038 Uiso calc U . R 1 . .
C C68 0.7637(2) 0.9463(2) 0.11649(11) 0.0232(5) Uani d . . . 1 . .
H H57 0.7456 1.0054 0.1368 0.028 Uiso calc U . R 1 . .
C C23 1.1598(2) 0.2097(2) 0.46137(12) 0.0301(6) Uani d . . . 1 . .
H H58 1.1988 0.2225 0.4926 0.036 Uiso calc U . R 1 . .
C C61 0.2805(3) 0.2851(2) 0.26874(11) 0.0322(6) Uani d . . . 1 . .
H H16 0.2366 0.2573 0.2988 0.048 Uiso calc U . R 1 . .
H H17 0.2368 0.3677 0.2565 0.048 Uiso calc U . R 1 . .
H H18 0.3653 0.2642 0.2844 0.048 Uiso calc U . R 1 . .
C C36 0.0655(2) 0.7669(2) 0.22851(11) 0.0303(6) Uani d . . . 1 . .
H H19 0.0992 0.684 0.2371 0.046 Uiso calc U . R 1 . .
H H20 0.131 0.7907 0.2156 0.046 Uiso calc U . R 1 . .
H H21 -0.0028 0.7988 0.1977 0.046 Uiso calc U . R 1 . .
C C75 0.5041(3) 0.4408(3) 0.51070(12) 0.0393(7) Uani d . . . 1 . .
H H68 0.5446 0.3949 0.482 0.047 Uiso calc U . R 1 . .
H H69 0.5576 0.4056 0.5478 0.047 Uiso calc U . R 1 . .
C C66 0.8720(2) 0.8489(2) 0.04473(11) 0.0252(5) Uani d . . . 1 . .
H H59 0.9277 0.8415 0.0152 0.03 Uiso calc U . R 1 . .
C C35 -0.2955(2) 0.9559(2) 0.34120(12) 0.0296(6) Uani d . . . 1 . .
H H22 -0.3131 0.936 0.3816 0.044 Uiso calc U . R 1 . .
H H23 -0.337 0.929 0.316 0.044 Uiso calc U . R 1 . .
H H24 -0.3261 1.0383 0.3289 0.044 Uiso calc U . R 1 . .
C C21 1.1690(2) 0.1022(2) 0.39091(12) 0.0276(6) Uani d . . . 1 . .
H H60 1.2149 0.0411 0.373 0.033 Uiso calc U . R 1 . .
C C22 1.2287(2) 0.1228(2) 0.43469(12) 0.0318(6) Uani d . . . 1 . .
C C27 0.9674(3) 0.3740(2) 0.47479(12) 0.0327(6) Uani d . . . 1 . .
H H25 0.978 0.4418 0.4556 0.049 Uiso calc U . R 1 . .
H H26 1.0017 0.3509 0.5155 0.049 Uiso calc U . R 1 . .
H H27 0.8789 0.3909 0.4732 0.049 Uiso calc U . R 1 . .
C C71 0.9139(3) 1.0115(3) 0.06410(13) 0.0376(7) Uani d . . . 1 . .
H H28 0.8921 1.06 0.0924 0.056 Uiso calc U . R 1 . .
H H29 0.8886 1.0589 0.0246 0.056 Uiso calc U . R 1 . .
H H30 1.0039 0.9656 0.0683 0.056 Uiso calc U . R 1 . .
C C62 0.1365(3) 0.0586(3) 0.16378(13) 0.0379(7) Uani d . . . 1 . .
H H31 0.0935 0.0832 0.1247 0.057 Uiso calc U . R 1 . .
H H32 0.0753 0.0751 0.1926 0.057 Uiso calc U . R 1 . .
H H33 0.189 -0.0231 0.1717 0.057 Uiso calc U . R 1 . .
C C76 0.7900(3) 0.3552(3) 0.04043(13) 0.0437(8) Uani d . . . 1 . .
H H61 0.7773 0.3181 0.0787 0.065 Uiso calc U . R 1 . .
H H62 0.8615 0.3729 0.044 0.065 Uiso calc U . R 1 . .
H H63 0.8056 0.3043 0.0135 0.065 Uiso calc U . R 1 . .
C C74 0.3813(3) 0.4364(4) 0.52016(14) 0.0560(10) Uani d . . . 1 . .
H H70 0.3266 0.4746 0.4835 0.067 Uiso calc U . R 1 . .
H H71 0.3424 0.4796 0.5501 0.067 Uiso calc U . R 1 . .
C C26 1.3661(3) 0.0548(3) 0.45125(15) 0.0466(8) Uani d . . . 1 . .
H H34 1.412 0.0905 0.4266 0.07 Uiso calc U . R 1 . .
H H35 1.3907 -0.0224 0.4457 0.07 Uiso calc U . R 1 . .
H H36 1.3848 0.0522 0.4922 0.07 Uiso calc U . R 1 . .
C C73 0.3882(5) 0.3182(4) 0.53913(16) 0.0807(15) Uani d . . . 1 . .
H H72 0.4177 0.2772 0.5079 0.121 Uiso calc U . R 1 . .
H H73 0.3055 0.3229 0.5475 0.121 Uiso calc U . R 1 . .
H H74 0.4457 0.2779 0.5742 0.121 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe2 O1 . 1.7706(15) ?
Fe2 N11 . 2.0399(19) ?
Fe2 N10 . 2.0495(18) ?
Fe2 N12 . 2.0520(18) ?
Fe2 N9 . 2.0646(19) ?
Fe1 O1 . 1.7770(15) ?
Fe1 N4 . 2.0493(19) ?
Fe1 N3 . 2.0501(19) ?
Fe1 N6 . 2.0526(18) ?
Fe1 N5 . 2.0664(19) ?
N6 C14 . 1.371(3) ?
N6 C17 . 1.375(3) ?
N5 C13 . 1.376(3) ?
N5 C10 . 1.382(3) ?
N10 C41 . 1.371(3) ?
N10 C44 . 1.378(3) ?
N11 C49 . 1.370(3) ?
N11 C46 . 1.377(3) ?
N12 C50 . 1.365(3) ?
N12 C53 . 1.379(3) ?
N4 C5 . 1.371(3) ?
N4 C8 . 1.375(3) ?
N9 C40 . 1.377(3) ?
N9 C37 . 1.379(3) ?
N3 C1 . 1.370(3) ?
N3 C4 . 1.375(3) ?
N2 C14 . 1.328(3) ?
N2 C13 . 1.334(3) ?
N7 C41 . 1.328(3) ?
N7 C40 . 1.333(3) ?
N8 C50 . 1.331(3) ?
N8 C49 . 1.334(3) ?
N1 C4 . 1.330(3) ?
N1 C5 . 1.331(3) ?
C41 C42 . 1.446(3) ?
C49 C48 . 1.438(3) ?
C46 C45 . 1.403(3) ?
C46 C47 . 1.442(3) ?
C13 C12 . 1.444(3) ?
C40 C39 . 1.441(3) ?
C14 C15 . 1.436(3) ?
C1 C18 . 1.405(3) ?
C1 C2 . 1.442(3) ?
C17 C18 . 1.398(3) ?
C17 C16 . 1.447(3) ?
C37 C54 . 1.404(3) ?
C37 C38 . 1.441(3) ?
C53 C54 . 1.394(3) ?
C53 C52 . 1.444(3) ?
C50 C51 . 1.446(3) ?
C10 C9 . 1.405(3) ?
C10 C11 . 1.440(3) ?
C44 C45 . 1.399(3) ?
C44 C43 . 1.447(3) ?
C8 C9 . 1.402(3) ?
C8 C7 . 1.447(3) ?
C19 C20 . 1.407(4) ?
C19 C24 . 1.410(4) ?
C19 C9 . 1.499(3) ?
C18 C28 . 1.501(3) ?
C4 C3 . 1.440(3) ?
C64 C69 . 1.405(3) ?
C64 C65 . 1.409(3) ?
C64 C54 . 1.504(3) ?
C45 C55 . 1.499(3) ?
C42 C43 . 1.345(3) ?
C28 C29 . 1.397(3) ?
C28 C33 . 1.403(3) ?
C15 C16 . 1.342(3) ?
C5 C6 . 1.443(3) ?
C52 C51 . 1.348(3) ?
C33 C32 . 1.391(3) ?
C33 C36 . 1.515(3) ?
C7 C6 . 1.348(4) ?
C38 C39 . 1.350(3) ?
C55 C60 . 1.401(3) ?
C55 C56 . 1.406(3) ?
C3 C2 . 1.351(4) ?
C30 C31 . 1.386(4) ?
C30 C29 . 1.393(3) ?
C60 C59 . 1.396(3) ?
C60 C63 . 1.508(3) ?
C78 C78 2_665 1.522(5) ?
C78 C77 . 1.524(4) ?
C12 C11 . 1.351(3) ?
C29 C34 . 1.512(3) ?
C65 C66 . 1.405(3) ?
C65 C70 . 1.510(4) ?
C56 C57 . 1.395(3) ?
C56 C61 . 1.509(4) ?
C48 C47 . 1.356(3) ?
C24 C23 . 1.396(4) ?
C24 C27 . 1.507(4) ?
C25 C20 . 1.508(4) ?
C20 C21 . 1.391(3) ?
C31 C32 . 1.387(4) ?
C31 C35 . 1.516(3) ?
C69 C68 . 1.392(3) ?
C69 C72 . 1.510(3) ?
C59 C58 . 1.386(4) ?
C58 C57 . 1.390(4) ?
C58 C62 . 1.512(3) ?
C67 C68 . 1.382(4) ?
C67 C66 . 1.389(4) ?
C67 C71 . 1.515(3) ?
C77 C76 . 1.518(4) ?
C23 C22 . 1.379(4) ?
C75 C74 . 1.499(4) ?
C75 C75 2_666 1.515(6) ?
C21 C22 . 1.387(4) ?
C22 C26 . 1.508(4) ?
C74 C73 . 1.512(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe2 N11 . . 98.76(7) ?
O1 Fe2 N10 . . 106.13(7) ?
N11 Fe2 N10 . . 87.00(7) ?
O1 Fe2 N12 . . 103.80(7) ?
N11 Fe2 N12 . . 85.38(7) ?
N10 Fe2 N12 . . 149.90(7) ?
O1 Fe2 N9 . . 113.77(7) ?
N11 Fe2 N9 . . 147.46(7) ?
N10 Fe2 N9 . . 84.80(7) ?
N12 Fe2 N9 . . 86.14(7) ?
O1 Fe1 N4 . . 104.66(7) ?
O1 Fe1 N3 . . 99.10(7) ?
N4 Fe1 N3 . . 85.35(8) ?
O1 Fe1 N6 . . 105.93(7) ?
N4 Fe1 N6 . . 149.23(8) ?
N3 Fe1 N6 . . 86.74(7) ?
O1 Fe1 N5 . . 113.88(7) ?
N4 Fe1 N5 . . 85.93(7) ?
N3 Fe1 N5 . . 147.02(7) ?
N6 Fe1 N5 . . 84.71(7) ?
Fe2 O1 Fe1 . . 169.50(10) ?
C14 N6 C17 . . 106.34(18) ?
C14 N6 Fe1 . . 125.72(15) ?
C17 N6 Fe1 . . 126.46(15) ?
C13 N5 C10 . . 105.59(18) ?
C13 N5 Fe1 . . 125.61(15) ?
C10 N5 Fe1 . . 128.78(15) ?
C41 N10 C44 . . 106.60(18) ?
C41 N10 Fe2 . . 125.30(15) ?
C44 N10 Fe2 . . 126.62(15) ?
C49 N11 C46 . . 106.11(19) ?
C49 N11 Fe2 . . 124.07(15) ?
C46 N11 Fe2 . . 126.69(15) ?
C50 N12 C53 . . 106.52(18) ?
C50 N12 Fe2 . . 123.27(15) ?
C53 N12 Fe2 . . 127.05(15) ?
C5 N4 C8 . . 106.27(18) ?
C5 N4 Fe1 . . 123.57(15) ?
C8 N4 Fe1 . . 127.74(15) ?
C40 N9 C37 . . 105.98(18) ?
C40 N9 Fe2 . . 125.72(14) ?
C37 N9 Fe2 . . 128.07(15) ?
C1 N3 C4 . . 106.48(19) ?
C1 N3 Fe1 . . 126.68(15) ?
C4 N3 Fe1 . . 123.84(15) ?
C14 N2 C13 . . 122.2(2) ?
C41 N7 C40 . . 122.0(2) ?
C50 N8 C49 . . 122.6(2) ?
C4 N1 C5 . . 122.8(2) ?
N7 C41 N10 . . 128.3(2) ?
N7 C41 C42 . . 121.9(2) ?
N10 C41 C42 . . 109.6(2) ?
N8 C49 N11 . . 127.8(2) ?
N8 C49 C48 . . 122.1(2) ?
N11 C49 C48 . . 110.1(2) ?
N11 C46 C45 . . 125.0(2) ?
N11 C46 C47 . . 109.9(2) ?
C45 C46 C47 . . 125.0(2) ?
N2 C13 N5 . . 128.3(2) ?
N2 C13 C12 . . 121.4(2) ?
N5 C13 C12 . . 110.15(19) ?
N7 C40 N9 . . 128.1(2) ?
N7 C40 C39 . . 121.8(2) ?
N9 C40 C39 . . 110.04(19) ?
N2 C14 N6 . . 127.8(2) ?
N2 C14 C15 . . 122.0(2) ?
N6 C14 C15 . . 110.0(2) ?
N3 C1 C18 . . 125.1(2) ?
N3 C1 C2 . . 109.6(2) ?
C18 C1 C2 . . 125.3(2) ?
N6 C17 C18 . . 125.6(2) ?
N6 C17 C16 . . 109.1(2) ?
C18 C17 C16 . . 125.3(2) ?
N9 C37 C54 . . 125.1(2) ?
N9 C37 C38 . . 109.65(19) ?
C54 C37 C38 . . 125.2(2) ?
N12 C53 C54 . . 124.6(2) ?
N12 C53 C52 . . 109.2(2) ?
C54 C53 C52 . . 126.1(2) ?
N8 C50 N12 . . 128.0(2) ?
N8 C50 C51 . . 122.1(2) ?
N12 C50 C51 . . 109.9(2) ?
N5 C10 C9 . . 125.0(2) ?
N5 C10 C11 . . 110.13(19) ?
C9 C10 C11 . . 124.8(2) ?
N10 C44 C45 . . 125.2(2) ?
N10 C44 C43 . . 109.2(2) ?
C45 C44 C43 . . 125.6(2) ?
N4 C8 C9 . . 124.9(2) ?
N4 C8 C7 . . 109.6(2) ?
C9 C8 C7 . . 125.3(2) ?
C20 C19 C24 . . 119.8(2) ?
C20 C19 C9 . . 120.6(2) ?
C24 C19 C9 . . 119.7(2) ?
C17 C18 C1 . . 123.8(2) ?
C17 C18 C28 . . 115.9(2) ?
C1 C18 C28 . . 120.3(2) ?
N1 C4 N3 . . 128.0(2) ?
N1 C4 C3 . . 122.4(2) ?
N3 C4 C3 . . 109.7(2) ?
C69 C64 C65 . . 120.1(2) ?
C69 C64 C54 . . 119.3(2) ?
C65 C64 C54 . . 120.5(2) ?
C44 C45 C46 . . 124.0(2) ?
C44 C45 C55 . . 116.2(2) ?
C46 C45 C55 . . 119.8(2) ?
C43 C42 C41 . . 107.1(2) ?
C29 C28 C33 . . 120.2(2) ?
C29 C28 C18 . . 119.5(2) ?
C33 C28 C18 . . 119.8(2) ?
C16 C15 C14 . . 107.1(2) ?
N1 C5 N4 . . 127.8(2) ?
N1 C5 C6 . . 122.2(2) ?
N4 C5 C6 . . 109.9(2) ?
C51 C52 C53 . . 107.4(2) ?
C32 C33 C28 . . 118.7(2) ?
C32 C33 C36 . . 120.2(2) ?
C28 C33 C36 . . 121.0(2) ?
C52 C51 C50 . . 106.8(2) ?
C6 C7 C8 . . 107.0(2) ?
C39 C38 C37 . . 107.5(2) ?
C60 C55 C56 . . 120.2(2) ?
C60 C55 C45 . . 119.6(2) ?
C56 C55 C45 . . 120.0(2) ?
C42 C43 C44 . . 107.4(2) ?
C15 C16 C17 . . 107.4(2) ?
C2 C3 C4 . . 107.1(2) ?
C31 C30 C29 . . 121.8(2) ?
C59 C60 C55 . . 118.8(2) ?
C59 C60 C63 . . 119.6(2) ?
C55 C60 C63 . . 121.6(2) ?
C78 C78 C77 2_665 . 113.3(3) ?
C53 C54 C37 . . 123.9(2) ?
C53 C54 C64 . . 118.46(19) ?
C37 C54 C64 . . 117.6(2) ?
C11 C12 C13 . . 107.0(2) ?
C12 C11 C10 . . 107.1(2) ?
C30 C29 C28 . . 118.9(2) ?
C30 C29 C34 . . 119.8(2) ?
C28 C29 C34 . . 121.3(2) ?
C66 C65 C64 . . 118.5(2) ?
C66 C65 C70 . . 119.3(2) ?
C64 C65 C70 . . 122.2(2) ?
C57 C56 C55 . . 118.9(2) ?
C57 C56 C61 . . 120.0(2) ?
C55 C56 C61 . . 121.1(2) ?
C38 C39 C40 . . 106.9(2) ?
C47 C48 C49 . . 107.1(2) ?
C23 C24 C19 . . 118.7(3) ?
C23 C24 C27 . . 118.5(2) ?
C19 C24 C27 . . 122.7(2) ?
C8 C9 C10 . . 123.3(2) ?
C8 C9 C19 . . 118.1(2) ?
C10 C9 C19 . . 118.5(2) ?
C21 C20 C19 . . 118.8(2) ?
C21 C20 C25 . . 119.5(2) ?
C19 C20 C25 . . 121.6(2) ?
C30 C31 C32 . . 118.1(2) ?
C30 C31 C35 . . 120.9(2) ?
C32 C31 C35 . . 121.0(2) ?
C68 C69 C64 . . 119.0(2) ?
C68 C69 C72 . . 118.9(2) ?
C64 C69 C72 . . 122.1(2) ?
C48 C47 C46 . . 106.8(2) ?
C58 C59 C60 . . 122.1(2) ?
C59 C58 C57 . . 118.1(2) ?
C59 C58 C62 . . 120.6(2) ?
C57 C58 C62 . . 121.3(2) ?
C7 C6 C5 . . 107.1(2) ?
C58 C57 C56 . . 121.8(2) ?
C3 C2 C1 . . 107.2(2) ?
C68 C67 C66 . . 118.4(2) ?
C68 C67 C71 . . 120.0(2) ?
C66 C67 C71 . . 121.6(2) ?
C31 C32 C33 . . 122.0(2) ?
C76 C77 C78 . . 113.5(2) ?
C67 C68 C69 . . 122.1(2) ?
C22 C23 C24 . . 122.2(2) ?
C74 C75 C75 . 2_666 114.3(3) ?
C67 C66 C65 . . 121.8(2) ?
C22 C21 C20 . . 122.2(3) ?
C23 C22 C21 . . 118.1(2) ?
C23 C22 C26 . . 120.9(3) ?
C21 C22 C26 . . 121.0(3) ?
C75 C74 C73 . . 114.6(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N11 Fe2 O1 Fe1 . . . . 73.0(6) ?
N10 Fe2 O1 Fe1 . . . . 162.4(5) ?
N12 Fe2 O1 Fe1 . . . . -14.3(6) ?
N9 Fe2 O1 Fe1 . . . . -106.2(6) ?
N4 Fe1 O1 Fe2 . . . . 26.4(6) ?
N3 Fe1 O1 Fe2 . . . . 114.0(6) ?
N6 Fe1 O1 Fe2 . . . . -156.8(5) ?
N5 Fe1 O1 Fe2 . . . . -65.6(6) ?
C40 N7 C41 N10 . . . . 2.1(4) ?
C40 N7 C41 C42 . . . . -173.2(2) ?
C44 N10 C41 N7 . . . . -173.4(2) ?
Fe2 N10 C41 N7 . . . . 19.8(3) ?
C44 N10 C41 C42 . . . . 2.3(2) ?
Fe2 N10 C41 C42 . . . . -164.49(15) ?
C50 N8 C49 N11 . . . . -1.4(4) ?
C50 N8 C49 C48 . . . . 178.6(2) ?
C46 N11 C49 N8 . . . . 179.8(2) ?
Fe2 N11 C49 N8 . . . . -19.1(3) ?
C46 N11 C49 C48 . . . . -0.1(3) ?
Fe2 N11 C49 C48 . . . . 160.94(16) ?
C49 N11 C46 C45 . . . . 179.4(2) ?
Fe2 N11 C46 C45 . . . . 19.0(3) ?
C49 N11 C46 C47 . . . . 0.0(3) ?
Fe2 N11 C46 C47 . . . . -160.42(16) ?
C14 N2 C13 N5 . . . . -9.1(4) ?
C14 N2 C13 C12 . . . . 165.7(2) ?
C10 N5 C13 N2 . . . . 174.1(2) ?
Fe1 N5 C13 N2 . . . . -7.4(3) ?
C10 N5 C13 C12 . . . . -1.2(2) ?
Fe1 N5 C13 C12 . . . . 177.31(15) ?
C41 N7 C40 N9 . . . . -8.0(4) ?
C41 N7 C40 C39 . . . . 168.7(2) ?
C37 N9 C40 N7 . . . . 176.6(2) ?
Fe2 N9 C40 N7 . . . . -8.5(3) ?
C37 N9 C40 C39 . . . . -0.4(2) ?
Fe2 N9 C40 C39 . . . . 174.46(15) ?
C13 N2 C14 N6 . . . . 2.6(4) ?
C13 N2 C14 C15 . . . . -171.5(2) ?
C17 N6 C14 N2 . . . . -173.5(2) ?
Fe1 N6 C14 N2 . . . . 19.6(3) ?
C17 N6 C14 C15 . . . . 1.2(2) ?
Fe1 N6 C14 C15 . . . . -165.65(15) ?
C4 N3 C1 C18 . . . . 179.6(2) ?
Fe1 N3 C1 C18 . . . . 18.8(3) ?
C4 N3 C1 C2 . . . . -0.1(3) ?
Fe1 N3 C1 C2 . . . . -160.92(16) ?
C14 N6 C17 C18 . . . . 177.7(2) ?
Fe1 N6 C17 C18 . . . . -15.6(3) ?
C14 N6 C17 C16 . . . . -0.7(2) ?
Fe1 N6 C17 C16 . . . . 166.01(15) ?
C40 N9 C37 C54 . . . . 179.0(2) ?
Fe2 N9 C37 C54 . . . . 4.2(3) ?
C40 N9 C37 C38 . . . . -0.2(2) ?
Fe2 N9 C37 C38 . . . . -174.88(15) ?
C50 N12 C53 C54 . . . . 174.7(2) ?
Fe2 N12 C53 C54 . . . . -25.1(3) ?
C50 N12 C53 C52 . . . . -2.0(2) ?
Fe2 N12 C53 C52 . . . . 158.19(16) ?
C49 N8 C50 N12 . . . . -0.7(4) ?
C49 N8 C50 C51 . . . . -178.4(2) ?
C53 N12 C50 N8 . . . . -176.2(2) ?
Fe2 N12 C50 N8 . . . . 22.7(3) ?
C53 N12 C50 C51 . . . . 1.7(3) ?
Fe2 N12 C50 C51 . . . . -159.39(16) ?
C13 N5 C10 C9 . . . . -179.8(2) ?
Fe1 N5 C10 C9 . . . . 1.7(3) ?
C13 N5 C10 C11 . . . . 0.2(2) ?
Fe1 N5 C10 C11 . . . . -178.23(15) ?
C41 N10 C44 C45 . . . . 177.5(2) ?
Fe2 N10 C44 C45 . . . . -15.9(3) ?
C41 N10 C44 C43 . . . . -1.6(2) ?
Fe2 N10 C44 C43 . . . . 165.03(15) ?
C5 N4 C8 C9 . . . . 172.5(2) ?
Fe1 N4 C8 C9 . . . . -24.9(3) ?
C5 N4 C8 C7 . . . . -2.9(3) ?
Fe1 N4 C8 C7 . . . . 159.70(16) ?
N6 C17 C18 C1 . . . . -0.5(4) ?
C16 C17 C18 C1 . . . . 177.6(2) ?
N6 C17 C18 C28 . . . . -178.4(2) ?
C16 C17 C18 C28 . . . . -0.2(3) ?
N3 C1 C18 C17 . . . . -1.2(4) ?
C2 C1 C18 C17 . . . . 178.6(2) ?
N3 C1 C18 C28 . . . . 176.6(2) ?
C2 C1 C18 C28 . . . . -3.7(4) ?
C5 N1 C4 N3 . . . . -1.5(4) ?
C5 N1 C4 C3 . . . . 178.4(2) ?
C1 N3 C4 N1 . . . . 179.8(2) ?
Fe1 N3 C4 N1 . . . . -18.7(3) ?
C1 N3 C4 C3 . . . . 0.0(3) ?
Fe1 N3 C4 C3 . . . . 161.48(16) ?
N10 C44 C45 C46 . . . . 0.8(4) ?
C43 C44 C45 C46 . . . . 179.7(2) ?
N10 C44 C45 C55 . . . . -176.9(2) ?
C43 C44 C45 C55 . . . . 2.0(3) ?
N11 C46 C45 C44 . . . . -2.4(4) ?
C47 C46 C45 C44 . . . . 177.0(2) ?
N11 C46 C45 C55 . . . . 175.3(2) ?
C47 C46 C45 C55 . . . . -5.4(3) ?
N7 C41 C42 C43 . . . . 173.8(2) ?
N10 C41 C42 C43 . . . . -2.3(3) ?
C17 C18 C28 C29 . . . . 90.7(3) ?
C1 C18 C28 C29 . . . . -87.2(3) ?
C17 C18 C28 C33 . . . . -81.4(3) ?
C1 C18 C28 C33 . . . . 100.7(3) ?
N2 C14 C15 C16 . . . . 173.8(2) ?
N6 C14 C15 C16 . . . . -1.2(3) ?
C4 N1 C5 N4 . . . . -0.7(4) ?
C4 N1 C5 C6 . . . . -177.0(2) ?
C8 N4 C5 N1 . . . . -173.9(2) ?
Fe1 N4 C5 N1 . . . . 22.6(3) ?
C8 N4 C5 C6 . . . . 2.8(3) ?
Fe1 N4 C5 C6 . . . . -160.70(16) ?
N12 C53 C52 C51 . . . . 1.5(3) ?
C54 C53 C52 C51 . . . . -175.1(2) ?
C29 C28 C33 C32 . . . . -2.9(3) ?
C18 C28 C33 C32 . . . . 169.2(2) ?
C29 C28 C33 C36 . . . . 180.0(2) ?
C18 C28 C33 C36 . . . . -8.0(3) ?
C53 C52 C51 C50 . . . . -0.4(3) ?
N8 C50 C51 C52 . . . . 177.3(2) ?
N12 C50 C51 C52 . . . . -0.8(3) ?
N4 C8 C7 C6 . . . . 1.9(3) ?
C9 C8 C7 C6 . . . . -173.5(2) ?
N9 C37 C38 C39 . . . . 0.7(3) ?
C54 C37 C38 C39 . . . . -178.4(2) ?
C44 C45 C55 C60 . . . . 95.2(3) ?
C46 C45 C55 C60 . . . . -82.7(3) ?
C44 C45 C55 C56 . . . . -79.4(3) ?
C46 C45 C55 C56 . . . . 102.8(3) ?
C41 C42 C43 C44 . . . . 1.2(3) ?
N10 C44 C43 C42 . . . . 0.2(3) ?
C45 C44 C43 C42 . . . . -178.9(2) ?
C14 C15 C16 C17 . . . . 0.8(3) ?
N6 C17 C16 C15 . . . . -0.1(3) ?
C18 C17 C16 C15 . . . . -178.4(2) ?
N1 C4 C3 C2 . . . . -179.7(2) ?
N3 C4 C3 C2 . . . . 0.1(3) ?
C56 C55 C60 C59 . . . . 3.7(3) ?
C45 C55 C60 C59 . . . . -170.9(2) ?
C56 C55 C60 C63 . . . . -177.5(2) ?
C45 C55 C60 C63 . . . . 7.9(3) ?
N12 C53 C54 C37 . . . . 5.8(4) ?
C52 C53 C54 C37 . . . . -178.0(2) ?
N12 C53 C54 C64 . . . . -175.4(2) ?
C52 C53 C54 C64 . . . . 0.8(4) ?
N9 C37 C54 C53 . . . . 5.0(4) ?
C38 C37 C54 C53 . . . . -176.1(2) ?
N9 C37 C54 C64 . . . . -173.8(2) ?
C38 C37 C54 C64 . . . . 5.2(3) ?
C69 C64 C54 C53 . . . . -109.4(3) ?
C65 C64 C54 C53 . . . . 69.9(3) ?
C69 C64 C54 C37 . . . . 69.5(3) ?
C65 C64 C54 C37 . . . . -111.3(2) ?
N2 C13 C12 C11 . . . . -173.9(2) ?
N5 C13 C12 C11 . . . . 1.8(3) ?
C13 C12 C11 C10 . . . . -1.6(3) ?
N5 C10 C11 C12 . . . . 0.9(3) ?
C9 C10 C11 C12 . . . . -179.1(2) ?
C31 C30 C29 C28 . . . . -1.0(4) ?
C31 C30 C29 C34 . . . . -179.8(2) ?
C33 C28 C29 C30 . . . . 3.9(3) ?
C18 C28 C29 C30 . . . . -168.2(2) ?
C33 C28 C29 C34 . . . . -177.4(2) ?
C18 C28 C29 C34 . . . . 10.6(3) ?
C69 C64 C65 C66 . . . . 1.8(3) ?
C54 C64 C65 C66 . . . . -177.4(2) ?
C69 C64 C65 C70 . . . . -179.9(2) ?
C54 C64 C65 C70 . . . . 0.9(3) ?
C60 C55 C56 C57 . . . . -3.1(4) ?
C45 C55 C56 C57 . . . . 171.4(2) ?
C60 C55 C56 C61 . . . . 178.2(2) ?
C45 C55 C56 C61 . . . . -7.3(4) ?
C37 C38 C39 C40 . . . . -0.9(3) ?
N7 C40 C39 C38 . . . . -176.4(2) ?
N9 C40 C39 C38 . . . . 0.9(3) ?
N8 C49 C48 C47 . . . . -179.7(2) ?
N11 C49 C48 C47 . . . . 0.2(3) ?
C20 C19 C24 C23 . . . . 2.4(3) ?
C9 C19 C24 C23 . . . . -177.3(2) ?
C20 C19 C24 C27 . . . . -178.5(2) ?
C9 C19 C24 C27 . . . . 1.8(3) ?
N4 C8 C9 C10 . . . . 7.4(4) ?
C7 C8 C9 C10 . . . . -177.9(2) ?
N4 C8 C9 C19 . . . . -169.4(2) ?
C7 C8 C9 C19 . . . . 5.3(3) ?
N5 C10 C9 C8 . . . . 4.4(4) ?
C11 C10 C9 C8 . . . . -175.6(2) ?
N5 C10 C9 C19 . . . . -178.8(2) ?
C11 C10 C9 C19 . . . . 1.2(3) ?
C20 C19 C9 C8 . . . . -112.7(3) ?
C24 C19 C9 C8 . . . . 67.0(3) ?
C20 C19 C9 C10 . . . . 70.3(3) ?
C24 C19 C9 C10 . . . . -109.9(3) ?
C24 C19 C20 C21 . . . . -3.2(3) ?
C9 C19 C20 C21 . . . . 176.6(2) ?
C24 C19 C20 C25 . . . . 177.9(2) ?
C9 C19 C20 C25 . . . . -2.4(3) ?
C29 C30 C31 C32 . . . . -2.7(4) ?
C29 C30 C31 C35 . . . . 176.7(2) ?
C65 C64 C69 C68 . . . . -2.6(3) ?
C54 C64 C69 C68 . . . . 176.6(2) ?
C65 C64 C69 C72 . . . . 178.7(2) ?
C54 C64 C69 C72 . . . . -2.0(3) ?
C49 C48 C47 C46 . . . . -0.2(3) ?
N11 C46 C47 C48 . . . . 0.1(3) ?
C45 C46 C47 C48 . . . . -179.3(2) ?
C55 C60 C59 C58 . . . . -0.9(4) ?
C63 C60 C59 C58 . . . . -179.7(2) ?
C60 C59 C58 C57 . . . . -2.4(4) ?
C60 C59 C58 C62 . . . . 176.6(2) ?
C8 C7 C6 C5 . . . . -0.1(3) ?
N1 C5 C6 C7 . . . . 175.3(2) ?
N4 C5 C6 C7 . . . . -1.7(3) ?
C59 C58 C57 C56 . . . . 3.1(4) ?
C62 C58 C57 C56 . . . . -175.9(2) ?
C55 C56 C57 C58 . . . . -0.3(4) ?
C61 C56 C57 C58 . . . . 178.4(2) ?
C4 C3 C2 C1 . . . . -0.2(3) ?
N3 C1 C2 C3 . . . . 0.2(3) ?
C18 C1 C2 C3 . . . . -179.6(2) ?
C30 C31 C32 C33 . . . . 3.8(4) ?
C35 C31 C32 C33 . . . . -175.7(2) ?
C28 C33 C32 C31 . . . . -1.0(4) ?
C36 C33 C32 C31 . . . . 176.1(2) ?
C78 C78 C77 C76 2_665 . . . -177.9(3) ?
C66 C67 C68 C69 . . . . 1.1(4) ?
C71 C67 C68 C69 . . . . -177.4(2) ?
C64 C69 C68 C67 . . . . 1.2(4) ?
C72 C69 C68 C67 . . . . 179.8(2) ?
C19 C24 C23 C22 . . . . 0.6(4) ?
C27 C24 C23 C22 . . . . -178.5(2) ?
C68 C67 C66 C65 . . . . -2.0(4) ?
C71 C67 C66 C65 . . . . 176.5(2) ?
C64 C65 C66 C67 . . . . 0.5(3) ?
C70 C65 C66 C67 . . . . -177.8(2) ?
C19 C20 C21 C22 . . . . 1.0(4) ?
C25 C20 C21 C22 . . . . 179.9(2) ?
C24 C23 C22 C21 . . . . -2.7(4) ?
C24 C23 C22 C26 . . . . 175.2(2) ?
C20 C21 C22 C23 . . . . 1.9(4) ?
C20 C21 C22 C26 . . . . -176.0(2) ?
C75 C75 C74 C73 2_666 . . . 177.6(3) ?

####################################################################### 
# 
# 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_ydkr_a
_database_code_depnum_ccdc_archive 'CCDC 2071244'
loop_
_audit_author_name
_audit_author_address
'Tsubasa Nishimura'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H89 Fe N6 O'
_chemical_formula_weight         1206.42

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   21.0219(6)
_cell_length_b                   26.3677(6)
_cell_length_c                   13.5664(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.128(2)
_cell_angle_gamma                90
_cell_volume                     7489.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17605
_cell_measurement_theta_min      2.0120
_cell_measurement_theta_max      31.0880

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             2580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35280
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10662
_reflns_number_gt                8058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+5.4650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10662
_refine_ls_number_parameters     524
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.2192
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34596(10) 0.30687(8) 0.13598(14) 0.0405(4) Uani 1 1 d . . . . .
C2 C 0.37350(10) 0.30787(8) 0.23719(14) 0.0412(4) Uani 1 1 d . . . . .
H1 H 0.405047 0.330916 0.264485 0.049 Uiso 1 1 calc R U . . .
C3 C 0.34623(10) 0.26996(8) 0.28648(14) 0.0400(4) Uani 1 1 d . . . . .
C4 C 0.30229(10) 0.24446(8) 0.21334(14) 0.0415(5) Uani 1 1 d . . . . .
N1 N 0.27024(9) 0.20305(7) 0.23499(12) 0.0416(4) Uani 1 1 d . . . . .
C5 C 0.23096(10) 0.17897(8) 0.16776(14) 0.0403(4) Uani 1 1 d . . . . .
C6 C 0.19790(10) 0.13251(7) 0.19081(14) 0.0376(4) Uani 1 1 d . . . . .
C7 C 0.15969(10) 0.12086(7) 0.10760(14) 0.0374(4) Uani 1 1 d . . . . .
H2 H 0.131305 0.092819 0.099691 0.045 Uiso 1 1 calc R U . . .
C8 C 0.16979(10) 0.15839(8) 0.03376(14) 0.0393(4) Uani 1 1 d . . . . .
C9 C 0.13971(10) 0.15879(8) -0.06264(14) 0.0386(4) Uani 1 1 d . . . . .
C10 C 0.35591(11) 0.25761(8) 0.39343(14) 0.0407(4) Uani 1 1 d . . . . .
C11 C 0.32180(11) 0.28497(8) 0.45963(14) 0.0412(4) Uani 1 1 d . . . . .
C12 C 0.33368(12) 0.27538(9) 0.56087(15) 0.0478(5) Uani 1 1 d . . . . .
H3 H 0.310485 0.293660 0.606234 0.057 Uiso 1 1 calc R U . . .
C13 C 0.37823(13) 0.24006(9) 0.59646(16) 0.0516(6) Uani 1 1 d . . . . .
C14 C 0.41108(13) 0.21268(9) 0.52934(17) 0.0535(6) Uani 1 1 d . . . . .
H4 H 0.441449 0.187930 0.553374 0.064 Uiso 1 1 calc R U . . .
C15 C 0.40034(12) 0.22081(9) 0.42732(16) 0.0484(5) Uani 1 1 d . . . . .
C16 C 0.27355(12) 0.32488(9) 0.42376(18) 0.0512(5) Uani 1 1 d . . . . .
H5 H 0.248543 0.334822 0.478229 0.077 Uiso 1 1 calc R U . . .
H6 H 0.244935 0.311083 0.369306 0.077 Uiso 1 1 calc R U . . .
H7 H 0.295872 0.354596 0.400507 0.077 Uiso 1 1 calc R U . . .
C17 C 0.39154(18) 0.23097(11) 0.70702(18) 0.0699(8) Uani 1 1 d . . . . .
H8 H 0.377368 0.196807 0.723217 0.105 Uiso 1 1 calc R U . . .
H9 H 0.368363 0.256069 0.743304 0.105 Uiso 1 1 calc R U . . .
H10 H 0.437467 0.234190 0.725814 0.105 Uiso 1 1 calc R U . . .
C18 C 0.43904(17) 0.19227(12) 0.3570(2) 0.0692(8) Uani 1 1 d . . . . .
H11 H 0.474936 0.213353 0.340261 0.104 Uiso 1 1 calc R U . . .
H12 H 0.411949 0.184065 0.296535 0.104 Uiso 1 1 calc R U . . .
H13 H 0.455381 0.160862 0.388505 0.104 Uiso 1 1 calc R U . . .
C19 C 0.20662(10) 0.10376(7) 0.28468(14) 0.0389(4) Uani 1 1 d . . . . .
C20 C 0.15521(11) 0.09642(7) 0.34248(14) 0.0408(4) Uani 1 1 d . . . . .
C21 C 0.16599(12) 0.06826(9) 0.43039(16) 0.0492(5) Uani 1 1 d . . . . .
H14 H 0.131518 0.063304 0.470111 0.059 Uiso 1 1 calc R U . . .
C22 C 0.22495(14) 0.04746(9) 0.46137(17) 0.0551(6) Uani 1 1 d . . . . .
C23 C 0.27453(13) 0.05442(9) 0.40208(18) 0.0532(6) Uani 1 1 d . . . . .
H15 H 0.315131 0.040080 0.421850 0.064 Uiso 1 1 calc R U . . .
C24 C 0.26641(11) 0.08193(8) 0.31420(16) 0.0463(5) Uani 1 1 d . . . . .
C25 C 0.09041(11) 0.11792(9) 0.31410(16) 0.0450(5) Uani 1 1 d . . . . .
H16 H 0.093631 0.154758 0.306408 0.067 Uiso 1 1 calc R U . . .
H17 H 0.062187 0.110232 0.365856 0.067 Uiso 1 1 calc R U . . .
H18 H 0.072885 0.102861 0.251417 0.067 Uiso 1 1 calc R U . . .
C26 C 0.23449(19) 0.01742(13) 0.5567(2) 0.0778(9) Uani 1 1 d . . . . .
H19 H 0.275069 -0.001025 0.558883 0.117 Uiso 1 1 calc R U . . .
H20 H 0.199337 -0.006779 0.559753 0.117 Uiso 1 1 calc R U . . .
H21 H 0.235250 0.040625 0.613248 0.117 Uiso 1 1 calc R U . . .
C27 C 0.32127(13) 0.08564(11) 0.2510(2) 0.0607(6) Uani 1 1 d . . . . .
H22 H 0.306684 0.076535 0.182616 0.091 Uiso 1 1 calc R U . . .
H23 H 0.355263 0.062363 0.276150 0.091 Uiso 1 1 calc R U . . .
H24 H 0.337693 0.120443 0.252806 0.091 Uiso 1 1 calc R U . . .
C28 C 0.08876(10) 0.11981(7) -0.08624(13) 0.0370(4) Uani 1 1 d . . . . .
C29 C 0.02644(10) 0.13021(8) -0.06430(15) 0.0408(4) Uani 1 1 d . . . . .
C30 C -0.02012(10) 0.09282(8) -0.08125(16) 0.0442(5) Uani 1 1 d . . . . .
H25 H -0.062993 0.100227 -0.069332 0.053 Uiso 1 1 calc R U . . .
C31 C -0.00517(11) 0.04495(8) -0.11520(14) 0.0421(5) Uani 1 1 d . . . . .
C32 C 0.05637(11) 0.03587(8) -0.13774(14) 0.0441(5) Uani 1 1 d . . . . .
H26 H 0.066804 0.003352 -0.161778 0.053 Uiso 1 1 calc R U . . .
C33 C 0.10404(10) 0.07296(8) -0.12639(14) 0.0409(4) Uani 1 1 d . . . . .
C34 C 0.00947(12) 0.18078(9) -0.0217(2) 0.0577(6) Uani 1 1 d . . . . .
H27 H 0.033448 0.185408 0.043053 0.087 Uiso 1 1 calc R U . . .
H28 H -0.036419 0.181770 -0.013931 0.087 Uiso 1 1 calc R U . . .
H29 H 0.020367 0.207992 -0.066373 0.087 Uiso 1 1 calc R U . . .
C35 C -0.05509(13) 0.00354(10) -0.12396(16) 0.0531(6) Uani 1 1 d . . . . .
H30 H -0.064605 -0.007179 -0.057688 0.080 Uiso 1 1 calc R U . . .
H31 H -0.038929 -0.025455 -0.159408 0.080 Uiso 1 1 calc R U . . .
H32 H -0.094104 0.016410 -0.160468 0.080 Uiso 1 1 calc R U . . .
C36 C 0.17025(13) 0.06282(10) -0.15634(19) 0.0554(6) Uani 1 1 d . . . . .
H33 H 0.201631 0.068648 -0.099612 0.083 Uiso 1 1 calc R U . . .
H34 H 0.179040 0.085658 -0.210475 0.083 Uiso 1 1 calc R U . . .
H35 H 0.173090 0.027566 -0.178394 0.083 Uiso 1 1 calc R U . . .
N2 N 0.30228(9) 0.26822(7) 0.12290(12) 0.0444(4) Uani 1 1 d . . . . .
Fe1A Fe 0.22694(3) 0.26548(2) 0.01415(4) 0.03622(16) Uani 0.5 1 d . . P A -1
O1A O 0.1598(2) 0.30796(13) 0.0533(3) 0.0633(10) Uani 0.5 1 d . . P A -1
H36 H 0.128905 0.307166 0.009581 0.095 Uiso 0.5 1 calc R U P A -1
N3 N 0.21394(9) 0.19341(7) 0.07173(12) 0.0440(4) Uani 1 1 d . . . . .
C37C C 0.3831(7) 0.1682(6) 0.0313(13) 0.094(5) Uani 0.25 1 d D U P B 3
H37 H 0.356768 0.184428 0.078292 0.142 Uiso 0.25 1 calc R U P B 3
H38 H 0.414406 0.145805 0.067115 0.142 Uiso 0.25 1 calc R U P B 3
H39 H 0.405513 0.194274 -0.003778 0.142 Uiso 0.25 1 calc R U P B 3
C38C C 0.3405(7) 0.1371(6) -0.0434(10) 0.098(4) Uani 0.25 1 d D U P B 3
H40 H 0.308665 0.159220 -0.080401 0.117 Uiso 0.25 1 calc R U P B 3
H41 H 0.317604 0.110498 -0.009136 0.117 Uiso 0.25 1 calc R U P B 3
C39C C 0.3860(6) 0.1127(6) -0.1150(10) 0.109(4) Uani 0.25 1 d D U P B 3
H42 H 0.409767 0.139648 -0.146950 0.131 Uiso 0.25 1 calc R U P B 3
H43 H 0.417339 0.090482 -0.077252 0.131 Uiso 0.25 1 calc R U P B 3
C40C C 0.3473(7) 0.0821(7) -0.1929(11) 0.124(4) Uani 0.25 1 d D U P B 3
H44 H 0.316938 0.060736 -0.159851 0.149 Uiso 0.25 1 calc R U P B 3
H45 H 0.321949 0.105837 -0.237302 0.149 Uiso 0.25 1 calc R U P B 3
C41C C 0.3854(8) 0.0487(5) -0.2549(9) 0.114(4) Uani 0.25 1 d D U P B 3
H46 H 0.359243 0.018622 -0.275587 0.136 Uiso 0.25 1 calc R U P B 3
H47 H 0.423581 0.036518 -0.213698 0.136 Uiso 0.25 1 calc R U P B 3
C42C C 0.4066(10) 0.0741(7) -0.3459(12) 0.114(4) Uani 0.25 1 d D U P B 3
H48 H 0.441402 0.098309 -0.325949 0.137 Uiso 0.25 1 calc R U P B 3
H49 H 0.370465 0.093573 -0.378845 0.137 Uiso 0.25 1 calc R U P B 3
C43C C 0.4302(13) 0.0356(9) -0.4193(11) 0.135(5) Uani 0.25 1 d D U P B 3
H50 H 0.459857 0.052530 -0.461582 0.162 Uiso 0.25 1 calc R U P B 3
H51 H 0.393486 0.022506 -0.462562 0.162 Uiso 0.25 1 calc R U P B 3
C44C C 0.4647(15) -0.0087(9) -0.363(2) 0.202(9) Uani 0.25 1 d D U P B 3
H52 H 0.479563 -0.033016 -0.410694 0.302 Uiso 0.25 1 calc R U P B 3
H53 H 0.501395 0.004289 -0.320937 0.302 Uiso 0.25 1 calc R U P B 3
H54 H 0.435143 -0.025681 -0.321915 0.302 Uiso 0.25 1 calc R U P B 3
C37B C 0.3945(9) 0.1571(5) 0.0725(8) 0.087(5) Uani 0.25 1 d D U P C 2
H55 H 0.413056 0.190620 0.087028 0.130 Uiso 0.25 1 calc R U P C 2
H56 H 0.357267 0.152278 0.110092 0.130 Uiso 0.25 1 calc R U P C 2
H57 H 0.426370 0.130867 0.091219 0.130 Uiso 0.25 1 calc R U P C 2
C38B C 0.3744(6) 0.1531(4) -0.0357(8) 0.073(3) Uani 0.25 1 d D U P C 2
H58 H 0.412086 0.158960 -0.072980 0.088 Uiso 0.25 1 calc R U P C 2
H59 H 0.343074 0.180342 -0.054133 0.088 Uiso 0.25 1 calc R U P C 2
C39B C 0.3445(5) 0.1020(4) -0.0671(7) 0.078(3) Uani 0.25 1 d D U P C 2
H60 H 0.373492 0.074271 -0.042527 0.093 Uiso 0.25 1 calc R U P C 2
H61 H 0.303673 0.097799 -0.036877 0.093 Uiso 0.25 1 calc R U P C 2
C40B C 0.3323(6) 0.0981(6) -0.1790(8) 0.093(3) Uani 0.25 1 d D U P C 2
H62 H 0.299232 0.071917 -0.195592 0.112 Uiso 0.25 1 calc R U P C 2
H63 H 0.315512 0.130880 -0.205548 0.112 Uiso 0.25 1 calc R U P C 2
C41B C 0.3915(6) 0.0846(6) -0.2278(8) 0.097(3) Uani 0.25 1 d D U P C 2
H64 H 0.406785 0.051011 -0.203260 0.116 Uiso 0.25 1 calc R U P C 2
H65 H 0.425183 0.109713 -0.207445 0.116 Uiso 0.25 1 calc R U P C 2
C42B C 0.3826(7) 0.0830(7) -0.3392(8) 0.101(4) Uani 0.25 1 d D U P C 2
H66 H 0.387516 0.117737 -0.365341 0.121 Uiso 0.25 1 calc R U P C 2
H67 H 0.338610 0.071524 -0.360166 0.121 Uiso 0.25 1 calc R U P C 2
C43B C 0.4296(11) 0.0482(7) -0.3834(11) 0.123(5) Uani 0.25 1 d D U P C 2
H68 H 0.412091 0.013310 -0.386187 0.148 Uiso 0.25 1 calc R U P C 2
H69 H 0.469905 0.047667 -0.339676 0.148 Uiso 0.25 1 calc R U P C 2
C44B C 0.4441(6) 0.0641(6) -0.4869(9) 0.110(5) Uani 0.25 1 d D U P C 2
H70 H 0.474688 0.040307 -0.511854 0.166 Uiso 0.25 1 calc R U P C 2
H71 H 0.404558 0.063945 -0.531047 0.166 Uiso 0.25 1 calc R U P C 2
H72 H 0.462397 0.098317 -0.484515 0.166 Uiso 0.25 1 calc R U P C 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
C1 N2 1.373(2) . ?
C1 C9 1.398(3) 7 ?
C1 C2 1.442(3) . ?
C2 C3 1.358(3) . ?
C3 C4 1.458(3) . ?
C3 C10 1.483(3) . ?
C4 N1 1.330(2) . ?
C4 N2 1.378(2) . ?
N1 C5 1.335(2) . ?
C5 N3 1.374(2) . ?
C5 C6 1.456(3) . ?
C6 C7 1.361(3) . ?
C6 C19 1.479(3) . ?
C7 C8 1.437(3) . ?
C8 N3 1.376(2) . ?
C8 C9 1.401(3) . ?
C9 C28 1.498(2) . ?
C10 C15 1.396(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.512(3) . ?
C12 C13 1.377(4) . ?
C13 C14 1.393(4) . ?
C13 C17 1.520(3) . ?
C14 C15 1.399(3) . ?
C15 C18 1.509(4) . ?
C19 C20 1.404(3) . ?
C19 C24 1.408(3) . ?
C20 C21 1.406(3) . ?
C20 C25 1.494(3) . ?
C21 C22 1.386(4) . ?
C22 C23 1.384(4) . ?
C22 C26 1.515(3) . ?
C23 C24 1.393(3) . ?
C24 C27 1.501(4) . ?
C28 C29 1.396(3) . ?
C28 C33 1.399(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.509(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.377(3) . ?
C31 C35 1.512(3) . ?
C32 C33 1.399(3) . ?
C33 C36 1.508(3) . ?
N2 Fe1A 2.0671(18) . ?
Fe1A O1A 1.913(4) . ?
Fe1A N3 2.0817(17) . ?
C37C C38C 1.529(9) . ?
C38C C39C 1.562(9) . ?
C39C C40C 1.508(9) . ?
C40C C41C 1.498(9) . ?
C41C C42C 1.507(9) . ?
C42C C43C 1.535(9) . ?
C43C C44C 1.542(10) . ?
C37B C38B 1.494(9) . ?
C38B C39B 1.532(9) . ?
C39B C40B 1.519(8) . ?
C40B C41B 1.504(9) . ?
C41B C42B 1.507(9) . ?
C42B C43B 1.513(9) . ?
C43B C44B 1.522(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C9 124.97(17) . 7 ?
N2 C1 C2 110.10(17) . . ?
C9 C1 C2 124.91(17) 7 . ?
C3 C2 C1 107.72(17) . . ?
C2 C3 C4 105.90(17) . . ?
C2 C3 C10 128.06(17) . . ?
C4 C3 C10 125.98(17) . . ?
N1 C4 N2 127.63(17) . . ?
N1 C4 C3 122.08(17) . . ?
N2 C4 C3 110.24(16) . . ?
C4 N1 C5 122.29(17) . . ?
N1 C5 N3 127.51(17) . . ?
N1 C5 C6 122.09(17) . . ?
N3 C5 C6 110.37(16) . . ?
C7 C6 C5 105.64(16) . . ?
C7 C6 C19 128.09(17) . . ?
C5 C6 C19 126.24(17) . . ?
C6 C7 C8 108.03(16) . . ?
N3 C8 C9 125.27(17) . . ?
N3 C8 C7 109.75(16) . . ?
C9 C8 C7 124.98(17) . . ?
C1 C9 C8 124.15(17) 7 . ?
C1 C9 C28 119.18(16) 7 . ?
C8 C9 C28 116.67(16) . . ?
C15 C10 C11 120.89(18) . . ?
C15 C10 C3 120.3(2) . . ?
C11 C10 C3 118.79(19) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C16 119.9(2) . . ?
C10 C11 C16 121.35(18) . . ?
C13 C12 C11 121.6(2) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 C17 120.8(2) . . ?
C14 C13 C17 120.3(2) . . ?
C13 C14 C15 121.5(2) . . ?
C10 C15 C14 118.5(2) . . ?
C10 C15 C18 121.4(2) . . ?
C14 C15 C18 120.0(2) . . ?
C20 C19 C24 119.79(18) . . ?
C20 C19 C6 120.60(19) . . ?
C24 C19 C6 119.55(18) . . ?
C19 C20 C21 118.2(2) . . ?
C19 C20 C25 122.24(18) . . ?
C21 C20 C25 119.6(2) . . ?
C22 C21 C20 122.6(2) . . ?
C23 C22 C21 118.1(2) . . ?
C23 C22 C26 121.1(3) . . ?
C21 C22 C26 120.8(3) . . ?
C22 C23 C24 121.7(2) . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 C27 118.8(2) . . ?
C19 C24 C27 121.52(19) . . ?
C29 C28 C33 120.58(18) . . ?
C29 C28 C9 119.08(18) . . ?
C33 C28 C9 120.29(19) . . ?
C30 C29 C28 119.0(2) . . ?
C30 C29 C34 120.1(2) . . ?
C28 C29 C34 120.91(18) . . ?
C31 C30 C29 121.4(2) . . ?
C32 C31 C30 118.45(18) . . ?
C32 C31 C35 121.1(2) . . ?
C30 C31 C35 120.4(2) . . ?
C31 C32 C33 122.2(2) . . ?
C32 C33 C28 118.2(2) . . ?
C32 C33 C36 121.0(2) . . ?
C28 C33 C36 120.73(19) . . ?
C1 N2 C4 106.01(16) . . ?
C1 N2 Fe1A 125.40(13) . . ?
C4 N2 Fe1A 123.98(14) . . ?
O1A Fe1A N2 108.57(14) . . ?
O1A Fe1A N3 107.80(12) . . ?
N2 Fe1A N3 83.22(7) . . ?
C5 N3 C8 106.18(15) . . ?
C5 N3 Fe1A 125.25(13) . . ?
C8 N3 Fe1A 125.36(13) . . ?
C37C C38C C39C 106.1(8) . . ?
C40C C39C C38C 109.6(8) . . ?
C41C C40C C39C 115.3(9) . . ?
C40C C41C C42C 114.1(9) . . ?
C41C C42C C43C 112.0(9) . . ?
C42C C43C C44C 110.2(9) . . ?
C37B C38B C39B 114.0(8) . . ?
C40B C39B C38B 111.5(8) . . ?
C41B C40B C39B 112.5(8) . . ?
C40B C41B C42B 114.5(8) . . ?
C41B C42B C43B 112.8(9) . . ?
C42B C43B C44B 113.0(9) . . ?

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
N2 C1 C2 C3 -0.5(3) . . . . ?
C9 C1 C2 C3 177.8(2) 7 . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C10 -176.0(2) . . . . ?
C2 C3 C4 N1 175.6(2) . . . . ?
C10 C3 C4 N1 -7.0(4) . . . . ?
C2 C3 C4 N2 -1.9(3) . . . . ?
C10 C3 C4 N2 175.5(2) . . . . ?
N2 C4 N1 C5 -1.5(4) . . . . ?
C3 C4 N1 C5 -178.6(2) . . . . ?
C4 N1 C5 N3 -4.6(4) . . . . ?
C4 N1 C5 C6 177.5(2) . . . . ?
N1 C5 C6 C7 176.3(2) . . . . ?
N3 C5 C6 C7 -1.9(3) . . . . ?
N1 C5 C6 C19 -5.5(4) . . . . ?
N3 C5 C6 C19 176.3(2) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C19 C6 C7 C8 -176.8(2) . . . . ?
C6 C7 C8 N3 -0.4(3) . . . . ?
C6 C7 C8 C9 178.9(2) . . . . ?
N3 C8 C9 C1 4.8(4) . . . 7 ?
C7 C8 C9 C1 -174.4(2) . . . 7 ?
N3 C8 C9 C28 -174.7(2) . . . . ?
C7 C8 C9 C28 6.2(3) . . . . ?
C2 C3 C10 C15 -95.4(3) . . . . ?
C4 C3 C10 C15 87.7(3) . . . . ?
C2 C3 C10 C11 81.9(3) . . . . ?
C4 C3 C10 C11 -95.0(3) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C3 C10 C11 C12 -176.29(18) . . . . ?
C15 C10 C11 C16 -179.96(19) . . . . ?
C3 C10 C11 C16 2.8(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C16 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C11 C12 C13 C17 178.6(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C17 C13 C14 C15 -179.1(2) . . . . ?
C11 C10 C15 C14 -1.4(3) . . . . ?
C3 C10 C15 C14 175.81(19) . . . . ?
C11 C10 C15 C18 -177.9(2) . . . . ?
C3 C10 C15 C18 -0.7(3) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C13 C14 C15 C18 177.1(2) . . . . ?
C7 C6 C19 C20 -62.9(3) . . . . ?
C5 C6 C19 C20 119.4(2) . . . . ?
C7 C6 C19 C24 114.6(3) . . . . ?
C5 C6 C19 C24 -63.1(3) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C6 C19 C20 C21 179.21(18) . . . . ?
C24 C19 C20 C25 -178.98(19) . . . . ?
C6 C19 C20 C25 -1.5(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C25 C20 C21 C22 -179.7(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C20 C21 C22 C26 179.9(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C26 C22 C23 C24 180.0(3) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C22 C23 C24 C27 -176.8(2) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C6 C19 C24 C23 -179.4(2) . . . . ?
C20 C19 C24 C27 175.5(2) . . . . ?
C6 C19 C24 C27 -2.0(3) . . . . ?
C1 C9 C28 C29 -94.0(2) 7 . . . ?
C8 C9 C28 C29 85.5(2) . . . . ?
C1 C9 C28 C33 88.3(3) 7 . . . ?
C8 C9 C28 C33 -92.3(2) . . . . ?
C33 C28 C29 C30 1.2(3) . . . . ?
C9 C28 C29 C30 -176.49(17) . . . . ?
C33 C28 C29 C34 -179.6(2) . . . . ?
C9 C28 C29 C34 2.7(3) . . . . ?
C28 C29 C30 C31 2.9(3) . . . . ?
C34 C29 C30 C31 -176.3(2) . . . . ?
C29 C30 C31 C32 -3.9(3) . . . . ?
C29 C30 C31 C35 174.28(19) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C35 C31 C32 C33 -177.35(19) . . . . ?
C31 C32 C33 C28 3.2(3) . . . . ?
C31 C32 C33 C36 -177.0(2) . . . . ?
C29 C28 C33 C32 -4.1(3) . . . . ?
C9 C28 C33 C32 173.54(17) . . . . ?
C29 C28 C33 C36 176.00(19) . . . . ?
C9 C28 C33 C36 -6.3(3) . . . . ?
C9 C1 N2 C4 -179.0(2) 7 . . . ?
C2 C1 N2 C4 -0.7(3) . . . . ?
C9 C1 N2 Fe1A -22.5(3) 7 . . . ?
C2 C1 N2 Fe1A 155.77(16) . . . . ?
N1 C4 N2 C1 -175.7(2) . . . . ?
C3 C4 N2 C1 1.6(3) . . . . ?
N1 C4 N2 Fe1A 27.4(3) . . . . ?
C3 C4 N2 Fe1A -155.31(16) . . . . ?
N1 C5 N3 C8 -176.5(2) . . . . ?
C6 C5 N3 C8 1.6(3) . . . . ?
N1 C5 N3 Fe1A -15.9(3) . . . . ?
C6 C5 N3 Fe1A 162.17(15) . . . . ?
C9 C8 N3 C5 180.0(2) . . . . ?
C7 C8 N3 C5 -0.8(3) . . . . ?
C9 C8 N3 Fe1A 19.4(3) . . . . ?
C7 C8 N3 Fe1A -161.29(15) . . . . ?
C37C C38C C39C C40C -178.7(15) . . . . ?
C38C C39C C40C C41C -168.8(13) . . . . ?
C39C C40C C41C C42C -88.7(19) . . . . ?
C40C C41C C42C C43C -165.7(15) . . . . ?
C41C C42C C43C C44C -35(3) . . . . ?
C37B C38B C39B C40B -173.3(12) . . . . ?
C38B C39B C40B C41B 80.3(15) . . . . ?
C39B C40B C41B C42B -176.9(12) . . . . ?
C40B C41B C42B C43B -153.9(15) . . . . ?
C41B C42B C43B C44B -152.0(15) . . . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.079

