# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_yuan-47-new
_database_code_depnum_ccdc_archive 'CCDC 973000'
loop_
_audit_author_name
_audit_author_address
yanjianfeng 'fuzhou university'
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Fe N2'
_chemical_formula_sum            'C24 H18 Fe N2'
_chemical_formula_weight         390.25
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.276(4)
_cell_length_b                   7.873(2)
_cell_length_c                   21.687(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.141(5)
_cell_angle_gamma                90
_cell_volume                     1895.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14472
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             4335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.104
_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)+(0.0624P)²+0.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
2.b :
 C00M(H00M)
;
_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 0.37502(3) -0.15464(4) 0.87076(2) 0.05287(13) Uani 1 1 d . . . . .
N1 N 0.11392(15) 0.3144(2) 0.63249(7) 0.0492(4) Uani 1 1 d . . . . .
N2 N 0.19435(15) 0.4205(2) 0.65043(8) 0.0532(4) Uani 1 1 d . . . . .
C15 C 0.18536(17) 0.1648(2) 0.73321(9) 0.0462(4) Uani 1 1 d . . . . .
H004 H 0.238929 0.252160 0.747108 0.055 Uiso 1 1 calc R U . . .
C11 C 0.17587(17) 0.0273(2) 0.77172(9) 0.0468(4) Uani 1 1 d . . . . .
C10 C 0.24765(17) 0.0217(2) 0.83569(9) 0.0463(4) Uani 1 1 d . . . . .
C9 C 0.21663(18) -0.0631(3) 0.88886(9) 0.0492(4) Uani 1 1 d . . . . .
H007 H 0.147137 -0.126444 0.889239 0.059 Uiso 1 1 calc R U . . .
C14 C 0.11449(17) 0.1729(2) 0.67328(9) 0.0464(4) Uani 1 1 d . . . . .
C19 C 0.20094(19) 0.8605(2) 0.54140(10) 0.0496(5) Uani 1 1 d . . . . .
C18 C 0.10005(19) 0.7543(3) 0.52981(10) 0.0535(5) Uani 1 1 d . . . . .
H00A H 0.035652 0.782274 0.498418 0.064 Uiso 1 1 calc R U . . .
C17 C 0.09529(18) 0.6097(3) 0.56429(9) 0.0512(5) Uani 1 1 d . . . . .
H00B H 0.027615 0.540207 0.556407 0.061 Uiso 1 1 calc R U . . .
C16 C 0.19116(17) 0.5665(3) 0.61097(9) 0.0477(4) Uani 1 1 d . . . . .
C6 C 0.36126(18) 0.1021(3) 0.85599(10) 0.0528(5) Uani 1 1 d . . . . .
H00D H 0.403241 0.166787 0.831081 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2966(2) 0.8169(3) 0.58822(11) 0.0603(6) Uani 1 1 d . . . . .
H00E H 0.364104 0.886607 0.596528 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3088(2) -0.0348(3) 0.94050(10) 0.0573(5) Uani 1 1 d . . . . .
H00F H 0.310298 -0.075699 0.980864 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2913(2) 0.6702(3) 0.62245(11) 0.0606(6) Uani 1 1 d . . . . .
H00G H 0.355918 0.640878 0.653538 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0345(2) 0.0446(3) 0.65197(10) 0.0550(5) Uani 1 1 d . . . . .
H00H H -0.013114 0.051455 0.612409 0.066 Uiso 1 1 calc R U . . .
C00I C 0.0948(2) -0.1034(3) 0.74916(10) 0.0575(5) Uani 1 1 d . . . . .
H00I H 0.087816 -0.197017 0.774430 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2052(2) 1.0127(3) 0.50533(11) 0.0611(6) Uani 1 1 d . . . . .
C7 C 0.3994(2) 0.0667(3) 0.92079(11) 0.0594(5) Uani 1 1 d . . . . .
H00K H 0.470584 0.103166 0.945660 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0255(2) -0.0950(3) 0.69001(11) 0.0621(6) Uani 1 1 d . . . . .
H00L H -0.027267 -0.182899 0.675643 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2078(3) 1.1371(3) 0.47543(15) 0.0823(8) Uani 1 1 d . . . . .
H00M H 0.209792 1.235368 0.451819 0.099 Uiso 1 1 calc R U . . .
C3 C 0.4509(3) -0.3750(4) 0.90681(18) 0.0939(10) Uani 1 1 d . . . . .
H00N H 0.457235 -0.410303 0.948180 0.113 Uiso 1 1 calc R U . . .
C2 C 0.5361(3) -0.2788(4) 0.8829(2) 0.1002(11) Uani 1 1 d . . . . .
H00O H 0.608718 -0.239899 0.905575 0.120 Uiso 1 1 calc R U . . .
C5 C 0.3805(4) -0.3334(5) 0.80461(19) 0.1072(13) Uani 1 1 d . . . . .
H00P H 0.331332 -0.336431 0.765413 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3557(3) -0.4093(4) 0.85932(19) 0.0962(10) Uani 1 1 d . . . . .
H00Q H 0.287173 -0.471633 0.862942 0.115 Uiso 1 1 calc R U . . .
C1 C 0.4946(4) -0.2507(5) 0.8196(2) 0.1057(12) Uani 1 1 d . . . . .
H00R H 0.533535 -0.189830 0.792228 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.0456(19) . ?
Fe1 C9 2.027(2) . ?
Fe1 C6 2.049(2) . ?
Fe1 C8 2.033(2) . ?
Fe1 C7 2.045(2) . ?
Fe1 C3 2.029(3) . ?
Fe1 C2 2.038(3) . ?
Fe1 C5 2.019(3) . ?
Fe1 C4 2.027(3) . ?
Fe1 C1 2.037(3) . ?
N1 N2 1.244(2) . ?
N1 C14 1.422(2) . ?
N2 C16 1.430(2) . ?
C15 H004 0.9300 . ?
C15 C11 1.383(3) . ?
C15 C14 1.402(3) . ?
C11 C10 1.479(3) . ?
C11 C00I 1.406(3) . ?
C10 C9 1.428(3) . ?
C10 C6 1.427(3) . ?
C9 H007 0.9300 . ?
C9 C8 1.405(3) . ?
C14 C13 1.379(3) . ?
C19 C18 1.398(3) . ?
C19 C20 1.388(3) . ?
C19 C22 1.437(3) . ?
C18 H00A 0.9300 . ?
C18 C17 1.369(3) . ?
C17 H00B 0.9300 . ?
C17 C16 1.387(3) . ?
C16 C21 1.380(3) . ?
C6 H00D 0.9300 . ?
C6 C7 1.423(3) . ?
C20 H00E 0.9300 . ?
C20 C21 1.380(3) . ?
C8 H00F 0.9300 . ?
C8 C7 1.421(3) . ?
C21 H00G 0.9300 . ?
C13 H00H 0.9300 . ?
C13 C12 1.388(3) . ?
C00I H00I 0.9300 . ?
C00I C12 1.381(3) . ?
C22 C23 1.178(3) . ?
C7 H00K 0.9300 . ?
C12 H00L 0.9300 . ?
C23 H00M 0.9300 . ?
C3 H00N 0.9300 . ?
C3 C2 1.393(5) . ?
C3 C4 1.377(5) . ?
C2 H00O 0.9300 . ?
C2 C1 1.388(5) . ?
C5 H00P 0.9300 . ?
C5 C4 1.400(5) . ?
C5 C1 1.427(5) . ?
C4 H00Q 0.9300 . ?
C1 H00R 0.9300 . ?

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
C10 Fe1 C6 40.80(8) . . ?
C9 Fe1 C10 41.06(8) . . ?
C9 Fe1 C6 68.56(8) . . ?
C9 Fe1 C8 40.50(9) . . ?
C9 Fe1 C7 68.61(9) . . ?
C9 Fe1 C3 123.72(12) . . ?
C9 Fe1 C2 160.18(14) . . ?
C9 Fe1 C1 158.08(15) . . ?
C8 Fe1 C10 68.65(8) . . ?
C8 Fe1 C6 68.33(9) . . ?
C8 Fe1 C7 40.77(10) . . ?
C8 Fe1 C2 124.20(14) . . ?
C8 Fe1 C1 160.52(16) . . ?
C7 Fe1 C10 68.84(9) . . ?
C7 Fe1 C6 40.69(8) . . ?
C3 Fe1 C10 160.80(13) . . ?
C3 Fe1 C6 156.82(14) . . ?
C3 Fe1 C8 107.17(12) . . ?
C3 Fe1 C7 121.05(14) . . ?
C3 Fe1 C2 40.07(14) . . ?
C3 Fe1 C1 67.55(15) . . ?
C2 Fe1 C10 157.63(13) . . ?
C2 Fe1 C6 122.32(13) . . ?
C2 Fe1 C7 107.85(13) . . ?
C5 Fe1 C10 108.46(12) . . ?
C5 Fe1 C9 121.59(14) . . ?
C5 Fe1 C6 126.02(14) . . ?
C5 Fe1 C8 156.02(16) . . ?
C5 Fe1 C7 162.35(16) . . ?
C5 Fe1 C3 67.29(15) . . ?
C5 Fe1 C2 67.61(16) . . ?
C5 Fe1 C4 40.49(14) . . ?
C5 Fe1 C1 41.21(16) . . ?
C4 Fe1 C10 124.92(13) . . ?
C4 Fe1 C9 107.20(12) . . ?
C4 Fe1 C6 162.43(14) . . ?
C4 Fe1 C8 120.29(12) . . ?
C4 Fe1 C7 155.35(14) . . ?
C4 Fe1 C3 39.69(14) . . ?
C4 Fe1 C2 67.40(14) . . ?
C4 Fe1 C1 68.51(15) . . ?
C1 Fe1 C10 122.55(13) . . ?
C1 Fe1 C6 108.67(13) . . ?
C1 Fe1 C7 124.41(15) . . ?
C1 Fe1 C2 39.83(14) . . ?
N2 N1 C14 114.11(16) . . ?
N1 N2 C16 114.38(16) . . ?
C11 C15 H004 119.9 . . ?
C11 C15 C14 120.23(18) . . ?
C14 C15 H004 119.9 . . ?
C15 C11 C10 120.13(18) . . ?
C15 C11 C00I 118.52(18) . . ?
C00I C11 C10 121.33(17) . . ?
C11 C10 Fe1 126.96(14) . . ?
C9 C10 Fe1 68.78(11) . . ?
C9 C10 C11 126.85(18) . . ?
C6 C10 Fe1 69.71(12) . . ?
C6 C10 C11 126.13(17) . . ?
C6 C10 C9 107.01(17) . . ?
Fe1 C9 H007 125.7 . . ?
C10 C9 Fe1 70.16(11) . . ?
C10 C9 H007 125.8 . . ?
C8 C9 Fe1 69.96(12) . . ?
C8 C9 C10 108.50(19) . . ?
C8 C9 H007 125.8 . . ?
C15 C14 N1 123.51(18) . . ?
C13 C14 N1 115.75(18) . . ?
C13 C14 C15 120.63(18) . . ?
C18 C19 C22 120.3(2) . . ?
C20 C19 C18 119.13(18) . . ?
C20 C19 C22 120.55(19) . . ?
C19 C18 H00A 119.7 . . ?
C17 C18 C19 120.53(19) . . ?
C17 C18 H00A 119.7 . . ?
C18 C17 H00B 119.9 . . ?
C18 C17 C16 120.15(19) . . ?
C16 C17 H00B 119.9 . . ?
C17 C16 N2 124.62(18) . . ?
C21 C16 N2 115.71(18) . . ?
C21 C16 C17 119.65(19) . . ?
Fe1 C6 H00D 126.8 . . ?
C10 C6 Fe1 69.49(12) . . ?
C10 C6 H00D 125.8 . . ?
C7 C6 Fe1 69.54(12) . . ?
C7 C6 C10 108.44(19) . . ?
C7 C6 H00D 125.8 . . ?
C19 C20 H00E 120.0 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H00E 120.0 . . ?
Fe1 C8 H00F 126.3 . . ?
C9 C8 Fe1 69.54(12) . . ?
C9 C8 H00F 125.7 . . ?
C9 C8 C7 108.64(18) . . ?
C7 C8 Fe1 70.09(13) . . ?
C7 C8 H00F 125.7 . . ?
C16 C21 C20 120.6(2) . . ?
C16 C21 H00G 119.7 . . ?
C20 C21 H00G 119.7 . . ?
C14 C13 H00H 120.2 . . ?
C14 C13 C12 119.51(19) . . ?
C12 C13 H00H 120.2 . . ?
C11 C00I H00I 119.5 . . ?
C12 C00I C11 121.00(19) . . ?
C12 C00I H00I 119.5 . . ?
C23 C22 C19 179.4(3) . . ?
Fe1 C7 H00K 126.4 . . ?
C6 C7 Fe1 69.78(13) . . ?
C6 C7 H00K 126.3 . . ?
C8 C7 Fe1 69.14(13) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H00K 126.3 . . ?
C13 C12 H00L 120.0 . . ?
C00I C12 C13 120.1(2) . . ?
C00I C12 H00L 120.0 . . ?
C22 C23 H00M 180.0 . . ?
Fe1 C3 H00N 125.7 . . ?
C2 C3 Fe1 70.33(16) . . ?
C2 C3 H00N 125.5 . . ?
C4 C3 Fe1 70.09(18) . . ?
C4 C3 H00N 125.5 . . ?
C4 C3 C2 109.0(3) . . ?
Fe1 C2 H00O 126.3 . . ?
C3 C2 Fe1 69.60(17) . . ?
C3 C2 H00O 125.6 . . ?
C1 C2 Fe1 70.04(17) . . ?
C1 C2 C3 108.7(3) . . ?
C1 C2 H00O 125.6 . . ?
Fe1 C5 H00P 125.4 . . ?
C4 C5 Fe1 70.09(19) . . ?
C4 C5 H00P 126.0 . . ?
C4 C5 C1 108.0(4) . . ?
C1 C5 Fe1 70.10(19) . . ?
C1 C5 H00P 126.0 . . ?
Fe1 C4 H00Q 125.8 . . ?
C3 C4 Fe1 70.22(18) . . ?
C3 C4 C5 107.7(4) . . ?
C3 C4 H00Q 126.1 . . ?
C5 C4 Fe1 69.4(2) . . ?
C5 C4 H00Q 126.1 . . ?
Fe1 C1 H00R 126.0 . . ?
C2 C1 Fe1 70.12(18) . . ?
C2 C1 C5 106.5(3) . . ?
C2 C1 H00R 126.7 . . ?
C5 C1 Fe1 68.69(17) . . ?
C5 C1 H00R 126.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C10 C9 C8 59.69(14) . . . . ?
Fe1 C10 C6 C7 -58.79(15) . . . . ?
Fe1 C9 C8 C7 59.37(16) . . . . ?
Fe1 C6 C7 C8 -59.12(15) . . . . ?
Fe1 C8 C7 C6 59.53(16) . . . . ?
Fe1 C3 C2 C1 -59.3(2) . . . . ?
Fe1 C3 C4 C5 59.5(2) . . . . ?
Fe1 C2 C1 C5 -59.3(2) . . . . ?
Fe1 C5 C4 C3 -60.0(2) . . . . ?
Fe1 C5 C1 C2 60.2(2) . . . . ?
N1 N2 C16 C17 13.2(3) . . . . ?
N1 N2 C16 C21 -168.0(2) . . . . ?
N1 C14 C13 C12 -177.3(2) . . . . ?
N2 N1 C14 C15 10.0(3) . . . . ?
N2 N1 C14 C13 -173.81(19) . . . . ?
N2 C16 C21 C20 -178.3(2) . . . . ?
C15 C11 C10 Fe1 -118.55(19) . . . . ?
C15 C11 C10 C9 151.57(19) . . . . ?
C15 C11 C10 C6 -27.9(3) . . . . ?
C15 C11 C00I C12 -0.4(3) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C11 C15 C14 N1 176.15(17) . . . . ?
C11 C15 C14 C13 0.1(3) . . . . ?
C11 C10 C9 Fe1 121.0(2) . . . . ?
C11 C10 C9 C8 -179.31(19) . . . . ?
C11 C10 C6 Fe1 -121.6(2) . . . . ?
C11 C10 C6 C7 179.63(19) . . . . ?
C11 C00I C12 C13 -0.5(4) . . . . ?
C10 C11 C00I C12 178.1(2) . . . . ?
C10 C9 C8 Fe1 -59.81(14) . . . . ?
C10 C9 C8 C7 -0.4(2) . . . . ?
C10 C6 C7 Fe1 58.76(15) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
C9 C10 C6 Fe1 58.89(13) . . . . ?
C9 C10 C6 C7 0.1(2) . . . . ?
C9 C8 C7 Fe1 -59.03(15) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C14 N1 N2 C16 -177.51(16) . . . . ?
C14 C15 C11 C10 -177.92(17) . . . . ?
C14 C15 C11 C00I 0.5(3) . . . . ?
C14 C13 C12 C00I 1.1(4) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C17 C16 N2 178.7(2) . . . . ?
C18 C17 C16 C21 0.0(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C6 C10 C9 Fe1 -59.48(14) . . . . ?
C6 C10 C9 C8 0.2(2) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C00I C11 C10 Fe1 63.0(2) . . . . ?
C00I C11 C10 C9 -26.8(3) . . . . ?
C00I C11 C10 C6 153.7(2) . . . . ?
C22 C19 C18 C17 -179.6(2) . . . . ?
C22 C19 C20 C21 -179.9(2) . . . . ?
C3 C2 C1 Fe1 59.0(2) . . . . ?
C3 C2 C1 C5 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -59.8(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C4 C3 C2 Fe1 59.6(2) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C4 C5 C1 Fe1 -60.1(2) . . . . ?
C4 C5 C1 C2 0.1(3) . . . . ?
C1 C5 C4 Fe1 60.1(2) . . . . ?
C1 C5 C4 C3 0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 934765'
loop_
_audit_author_name
_audit_author_address
yanjianfeng
;fuzhou university
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 Fe N5'
_chemical_formula_sum            'C39 H27 Fe N5'
_chemical_formula_weight         621.51

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'

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

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

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

_cell_length_a                   10.264(4)
_cell_length_b                   12.146(5)
_cell_length_c                   14.131(5)
_cell_angle_alpha                109.1850(10)
_cell_angle_beta                 108.090(2)
_cell_angle_gamma                100.867(4)
_cell_volume                     1496.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       triclinic
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            14757
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6869
_reflns_number_gt                5995
_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 SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.2740P] 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         6759
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74883(3) 0.05872(2) 0.36900(2) 0.04411(10) Uani 1 1 d . . . . .
N3 N 1.78405(16) -0.23706(14) -0.14957(12) 0.0445(3) Uani 1 1 d . . . . .
N2 N 1.24808(16) -0.42334(14) 0.16549(13) 0.0498(4) Uani 1 1 d . . . . .
N1 N 1.14126(18) -0.38868(15) 0.15321(14) 0.0537(4) Uani 1 1 d . . . . .
C31 C 2.0862(2) -0.12249(19) -0.03143(18) 0.0552(5) Uani 1 1 d . . . . .
H31 H 2.0477 -0.1409 -0.1058 0.066 Uiso 1 1 calc R U . . .
C39 C 1.6734(3) -0.2748(2) -0.37056(18) 0.0668(6) Uani 1 1 d . . . . .
H39 H 1.7720 -0.2345 -0.3289 0.080 Uiso 1 1 calc R U . . .
C1 C 0.7250(3) 0.0437(2) 0.21628(18) 0.0680(6) Uani 1 1 d . . . . .
H1 H 0.6569 -0.0201 0.1510 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7058(3) 0.1526(2) 0.2734(2) 0.0705(6) Uani 1 1 d . . . . .
H2 H 0.6230 0.1747 0.2523 0.085 Uiso 1 1 calc R U . . .
C3 C 0.8333(3) 0.2239(2) 0.3688(2) 0.0726(6) Uani 1 1 d . . . . .
H3 H 0.8487 0.3005 0.4219 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9334(2) 0.1582(2) 0.3693(2) 0.0680(6) Uani 1 1 d . . . . .
H4 H 1.0266 0.1841 0.4225 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8666(3) 0.0471(2) 0.2751(2) 0.0655(6) Uani 1 1 d . . . . .
H5 H 0.9081 -0.0138 0.2548 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5830(2) 0.02935(19) 0.41874(17) 0.0536(4) Uani 1 1 d . . . . .
H7 H 0.5037 0.0572 0.4040 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7168(2) 0.09373(19) 0.51073(17) 0.0554(5) Uani 1 1 d . . . . .
H8 H 0.7404 0.1709 0.5662 0.066 Uiso 1 1 calc R U . . .
C9 C 0.8083(2) 0.02041(18) 0.50361(15) 0.0512(4) Uani 1 1 d . . . . .
H9 H 0.9023 0.0406 0.5538 0.061 Uiso 1 1 calc R U . . .
C10 C 0.73055(19) -0.09070(17) 0.40520(15) 0.0457(4) Uani 1 1 d . . . . .
C6 C 0.58957(19) -0.08410(17) 0.35289(16) 0.0490(4) Uani 1 1 d . . . . .
H6 H 0.5161 -0.1435 0.2877 0.059 Uiso 1 1 calc R U . . .
C11 C 0.78677(19) -0.18829(18) 0.36688(15) 0.0476(4) Uani 1 1 d . . . . .
C12 C 0.83557(19) -0.26870(17) 0.33896(15) 0.0469(4) Uani 1 1 d . . . . .
C13 C 0.90486(18) -0.35772(16) 0.30302(14) 0.0440(4) Uani 1 1 d . . . . .
C14 C 0.8953(2) -0.45971(19) 0.32851(17) 0.0542(5) Uani 1 1 d . . . . .
H14 H 0.8396 -0.4742 0.3667 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9696(2) -0.5396(2) 0.29643(19) 0.0613(5) Uani 1 1 d . . . . .
H15 H 0.9623 -0.6081 0.3129 0.074 Uiso 1 1 calc R U . . .
C16 C 1.0538(2) -0.51924(18) 0.24073(18) 0.0546(5) Uani 1 1 d . . . . .
H16 H 1.1053 -0.5719 0.2215 0.065 Uiso 1 1 calc R U . . .
C17 C 1.06053(19) -0.41914(17) 0.21375(15) 0.0465(4) Uani 1 1 d . . . . .
C18 C 0.98502(18) -0.34006(16) 0.24296(15) 0.0464(4) Uani 1 1 d . . . . .
H18 H 0.9879 -0.2747 0.2223 0.056 Uiso 1 1 calc R U . . .
C19 C 1.32916(19) -0.39102(16) 0.10660(14) 0.0455(4) Uani 1 1 d . . . . .
C20 C 1.46907(19) -0.39388(17) 0.14079(15) 0.0475(4) Uani 1 1 d . . . . .
H20 H 1.5042 -0.4182 0.1970 0.057 Uiso 1 1 calc R U . . .
C21 C 1.55720(19) -0.36047(17) 0.09133(14) 0.0462(4) Uani 1 1 d . . . . .
H21 H 1.6521 -0.3614 0.1156 0.055 Uiso 1 1 calc R U . . .
C22 C 1.50651(18) -0.32541(16) 0.00572(14) 0.0427(4) Uani 1 1 d . . . . .
C23 C 1.3634(2) -0.32464(19) -0.02872(16) 0.0519(4) Uani 1 1 d . . . . .
H23 H 1.3270 -0.3021 -0.0860 0.062 Uiso 1 1 calc R U . . .
C24 C 1.2753(2) -0.35684(19) 0.02102(16) 0.0536(5) Uani 1 1 d . . . . .
H24 H 1.1805 -0.3557 -0.0025 0.064 Uiso 1 1 calc R U . . .
C25 C 1.60124(18) -0.29290(16) -0.04783(14) 0.0424(4) Uani 1 1 d . . . . .
C26 C 1.54664(19) -0.31638(16) -0.15855(14) 0.0439(4) Uani 1 1 d . . . . .
H26 H 1.4474 -0.3511 -0.2005 0.053 Uiso 1 1 calc R U . . .
C27 C 1.63987(19) -0.28805(16) -0.20587(14) 0.0437(4) Uani 1 1 d . . . . .
C28 C 1.83748(18) -0.21255(16) -0.04237(14) 0.0432(4) Uani 1 1 d . . . . .
C29 C 1.75087(18) -0.23925(16) 0.01023(14) 0.0441(4) Uani 1 1 d . . . . .
H29 H 1.7923 -0.2215 0.0844 0.053 Uiso 1 1 calc R U . . .
C30 C 1.99748(19) -0.15216(16) 0.01895(15) 0.0447(4) Uani 1 1 d . . . . .
C32 C 2.2334(2) -0.0648(2) 0.0311(2) 0.0633(5) Uani 1 1 d . . . . .
H32 H 2.2952 -0.0434 -0.0008 0.076 Uiso 1 1 calc R U . . .
C33 C 2.2870(2) -0.0394(2) 0.1403(2) 0.0642(6) Uani 1 1 d . . . . .
H33 H 2.3855 -0.0014 0.1837 0.077 Uiso 1 1 calc R U . . .
C34 C 2.1915(2) -0.0716(2) 0.18421(18) 0.0633(5) Uani 1 1 d . . . . .
H34 H 2.2283 -0.0541 0.2584 0.076 Uiso 1 1 calc R U . . .
N4 N 2.04871(17) -0.12677(16) 0.12631(14) 0.0554(4) Uani 1 1 d . . . . .
C35 C 1.5833(2) -0.31178(17) -0.32433(15) 0.0483(4) Uani 1 1 d . . . . .
N5 N 1.44092(19) -0.36993(19) -0.38166(13) 0.0625(5) Uani 1 1 d . . . . .
C36 C 1.3885(3) -0.3907(3) -0.48792(18) 0.0747(7) Uani 1 1 d . . . . .
H36 H 1.2897 -0.4309 -0.5287 0.090 Uiso 1 1 calc R U . . .
C37 C 1.4685(3) -0.3575(3) -0.53980(19) 0.0772(7) Uani 1 1 d . . . . .
H37 H 1.4262 -0.3741 -0.6136 0.093 Uiso 1 1 calc R U . . .
C38 C 1.6141(3) -0.2986(3) -0.4802(2) 0.0842(8) Uani 1 1 d . . . . .
H38 H 1.6728 -0.2748 -0.5134 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 2.032(2) . ?
Fe1 C10 2.0327(19) . ?
Fe1 C1 2.036(2) . ?
Fe1 C2 2.038(2) . ?
Fe1 C6 2.0428(19) . ?
Fe1 C9 2.043(2) . ?
Fe1 C4 2.044(2) . ?
Fe1 C5 2.044(2) . ?
Fe1 C7 2.049(2) . ?
Fe1 C8 2.050(2) . ?
N3 C27 1.344(2) . ?
N3 C28 1.345(2) . ?
N2 N1 1.230(2) . ?
N2 C19 1.435(2) . ?
N1 C17 1.445(2) . ?
C31 C30 1.383(3) . ?
C31 C32 1.385(3) . ?
C39 C35 1.376(3) . ?
C39 C38 1.381(3) . ?
C1 C2 1.391(3) . ?
C1 C5 1.418(3) . ?
C2 C3 1.410(4) . ?
C3 C4 1.415(3) . ?
C4 C5 1.402(4) . ?
C7 C6 1.414(3) . ?
C7 C8 1.416(3) . ?
C8 C9 1.414(3) . ?
C9 C10 1.436(3) . ?
C10 C11 1.436(3) . ?
C10 C6 1.437(3) . ?
C11 C12 1.189(3) . ?
C12 C13 1.444(3) . ?
C13 C18 1.389(2) . ?
C13 C14 1.394(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.383(3) . ?
C19 C20 1.377(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.395(2) . ?
C22 C23 1.400(3) . ?
C22 C25 1.477(2) . ?
C23 C24 1.380(3) . ?
C25 C26 1.395(2) . ?
C25 C29 1.395(2) . ?
C26 C27 1.381(2) . ?
C27 C35 1.496(2) . ?
C28 C29 1.381(2) . ?
C28 C30 1.493(2) . ?
C30 N4 1.345(2) . ?
C32 C33 1.370(3) . ?
C33 C34 1.375(3) . ?
C34 N4 1.338(2) . ?
C35 N5 1.338(3) . ?
N5 C36 1.344(3) . ?
C36 C37 1.348(4) . ?
C37 C38 1.369(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
C3 Fe1 C10 161.46(10) . . ?
C3 Fe1 C1 67.95(10) . . ?
C10 Fe1 C1 121.46(9) . . ?
C3 Fe1 C2 40.54(10) . . ?
C10 Fe1 C2 156.37(10) . . ?
C1 Fe1 C2 39.94(10) . . ?
C3 Fe1 C6 155.84(9) . . ?
C10 Fe1 C6 41.29(7) . . ?
C1 Fe1 C6 107.99(9) . . ?
C2 Fe1 C6 121.00(9) . . ?
C3 Fe1 C9 124.17(10) . . ?
C10 Fe1 C9 41.27(8) . . ?
C1 Fe1 C9 157.07(10) . . ?
C2 Fe1 C9 161.23(10) . . ?
C6 Fe1 C9 69.07(8) . . ?
C3 Fe1 C4 40.62(10) . . ?
C10 Fe1 C4 124.57(9) . . ?
C1 Fe1 C4 68.07(10) . . ?
C2 Fe1 C4 68.00(10) . . ?
C6 Fe1 C4 162.10(9) . . ?
C9 Fe1 C4 107.35(9) . . ?
C3 Fe1 C5 67.84(10) . . ?
C10 Fe1 C5 107.91(8) . . ?
C1 Fe1 C5 40.67(9) . . ?
C2 Fe1 C5 67.63(10) . . ?
C6 Fe1 C5 125.63(9) . . ?
C9 Fe1 C5 121.37(9) . . ?
C4 Fe1 C5 40.12(10) . . ?
C3 Fe1 C7 121.02(9) . . ?
C10 Fe1 C7 68.56(8) . . ?
C1 Fe1 C7 125.26(9) . . ?
C2 Fe1 C7 108.26(9) . . ?
C6 Fe1 C7 40.44(8) . . ?
C9 Fe1 C7 68.14(8) . . ?
C4 Fe1 C7 156.05(10) . . ?
C5 Fe1 C7 162.40(10) . . ?
C3 Fe1 C8 107.35(10) . . ?
C10 Fe1 C8 68.77(8) . . ?
C1 Fe1 C8 161.45(10) . . ?
C2 Fe1 C8 124.97(10) . . ?
C6 Fe1 C8 68.50(8) . . ?
C9 Fe1 C8 40.43(8) . . ?
C4 Fe1 C8 120.89(10) . . ?
C5 Fe1 C8 156.03(9) . . ?
C7 Fe1 C8 40.42(8) . . ?
C27 N3 C28 117.55(15) . . ?
N1 N2 C19 112.95(16) . . ?
N2 N1 C17 113.22(16) . . ?
C30 C31 C32 118.7(2) . . ?
C35 C39 C38 118.6(2) . . ?
C2 C1 C5 107.9(2) . . ?
C2 C1 Fe1 70.08(13) . . ?
C5 C1 Fe1 69.95(12) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 Fe1 69.98(13) . . ?
C3 C2 Fe1 69.50(13) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 Fe1 69.95(12) . . ?
C4 C3 Fe1 70.14(13) . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 Fe1 69.95(12) . . ?
C3 C4 Fe1 69.24(12) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe1 69.93(13) . . ?
C1 C5 Fe1 69.37(12) . . ?
C6 C7 C8 108.96(17) . . ?
C6 C7 Fe1 69.56(11) . . ?
C8 C7 Fe1 69.85(11) . . ?
C9 C8 C7 108.17(18) . . ?
C9 C8 Fe1 69.53(11) . . ?
C7 C8 Fe1 69.73(12) . . ?
C8 C9 C10 107.95(17) . . ?
C8 C9 Fe1 70.04(11) . . ?
C10 C9 Fe1 68.97(10) . . ?
C11 C10 C9 125.37(17) . . ?
C11 C10 C6 127.16(17) . . ?
C9 C10 C6 107.46(16) . . ?
C11 C10 Fe1 125.01(13) . . ?
C9 C10 Fe1 69.76(11) . . ?
C6 C10 Fe1 69.73(10) . . ?
C7 C6 C10 107.46(17) . . ?
C7 C6 Fe1 70.00(11) . . ?
C10 C6 Fe1 68.98(10) . . ?
C12 C11 C10 177.6(2) . . ?
C11 C12 C13 174.10(19) . . ?
C18 C13 C14 119.19(17) . . ?
C18 C13 C12 119.06(16) . . ?
C14 C13 C12 121.74(17) . . ?
C15 C14 C13 119.55(18) . . ?
C16 C15 C14 121.17(18) . . ?
C15 C16 C17 119.00(18) . . ?
C18 C17 C16 120.66(17) . . ?
C18 C17 N1 114.48(16) . . ?
C16 C17 N1 124.85(17) . . ?
C17 C18 C13 120.34(17) . . ?
C20 C19 C24 120.23(17) . . ?
C20 C19 N2 115.57(16) . . ?
C24 C19 N2 124.20(17) . . ?
C19 C20 C21 119.82(17) . . ?
C20 C21 C22 121.25(16) . . ?
C21 C22 C23 118.01(16) . . ?
C21 C22 C25 120.44(15) . . ?
C23 C22 C25 121.54(16) . . ?
C24 C23 C22 120.98(17) . . ?
C23 C24 C19 119.70(17) . . ?
C26 C25 C29 116.83(16) . . ?
C26 C25 C22 122.04(16) . . ?
C29 C25 C22 121.11(15) . . ?
C27 C26 C25 119.99(16) . . ?
N3 C27 C26 122.85(16) . . ?
N3 C27 C35 116.35(16) . . ?
C26 C27 C35 120.79(16) . . ?
N3 C28 C29 122.76(16) . . ?
N3 C28 C30 116.41(16) . . ?
C29 C28 C30 120.82(16) . . ?
C28 C29 C25 120.00(16) . . ?
N4 C30 C31 122.48(17) . . ?
N4 C30 C28 115.59(16) . . ?
C31 C30 C28 121.92(17) . . ?
C33 C32 C31 119.3(2) . . ?
C32 C33 C34 118.4(2) . . ?
N4 C34 C33 123.8(2) . . ?
C34 N4 C30 117.31(18) . . ?
N5 C35 C39 122.44(18) . . ?
N5 C35 C27 116.09(17) . . ?
C39 C35 C27 121.48(18) . . ?
C35 N5 C36 116.7(2) . . ?
N5 C36 C37 124.9(2) . . ?
C36 C37 C38 117.8(2) . . ?
C37 C38 C39 119.6(2) . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044

