# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_151109f_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1916633'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Fe N6 S2'
_chemical_formula_sum            'C26 H26 Fe N6 S2'
_chemical_formula_weight         542.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   15.7067(15)
_cell_length_b                   18.4252(18)
_cell_length_c                   8.8199(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2552.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    123
_cell_measurement_theta_max      24.5475
_cell_measurement_theta_min      2.2107
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1893
_reflns_number_total             2221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00(3) 0.00(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 -0.18688(9) 0.01809(18) Uani 1 2 d S T P . .
S1 S 0.07997(7) 0.31878(5) -0.56040(13) 0.0333(3) Uani 1 1 d . . . . .
N1 N -0.1440(2) 0.46875(17) -0.1472(3) 0.0235(8) Uani 1 1 d . . . . .
N2 N -0.0453(3) 0.56781(17) 0.0061(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.0387(2) 0.42405(18) -0.3463(4) 0.0258(8) Uani 1 1 d . . . . .
C1 C -0.1504(3) 0.3525(2) -0.2705(4) 0.0286(10) Uani 1 1 d . . . . .
H1 H -0.0916 0.3563 -0.2941 0.034 Uiso 1 1 calc R . . . .
C0AA C 0.0556(3) 0.3805(2) -0.4357(4) 0.0200(9) Uani 1 1 d . . . . .
C2 C -0.1956(3) 0.2923(2) -0.3156(5) 0.0373(12) Uani 1 1 d . . . . .
H2 H -0.1681 0.2548 -0.3706 0.045 Uiso 1 1 calc R . . . .
C3 C -0.2829(3) 0.2863(3) -0.2802(6) 0.0476(15) Uani 1 1 d . . . . .
H3 H -0.3139 0.2448 -0.3126 0.057 Uiso 1 1 calc R . . . .
C4 C -0.3231(3) 0.3390(3) -0.2007(6) 0.0471(13) Uani 1 1 d . . . . .
H4 H -0.3817 0.3337 -0.1766 0.057 Uiso 1 1 calc R . . . .
C5 C -0.2786(3) 0.4019(2) -0.1532(5) 0.0332(11) Uani 1 1 d . . . . .
C6 C -0.1908(2) 0.40839(19) -0.1899(5) 0.0249(8) Uani 1 1 d . . . . .
C7 C -0.1847(3) 0.5203(2) -0.0708(5) 0.0300(10) Uani 1 1 d . . . . .
C8 C -0.2708(3) 0.5173(3) -0.0312(5) 0.0388(12) Uani 1 1 d . . . . .
H8 H -0.2963 0.5560 0.0235 0.047 Uiso 1 1 calc R . . . .
C9 C -0.3173(3) 0.4585(3) -0.0719(6) 0.0415(12) Uani 1 1 d . . . . .
H9 H -0.3758 0.4557 -0.0456 0.050 Uiso 1 1 calc R . . . .
C10 C -0.1341(3) 0.5863(2) -0.0252(5) 0.0355(12) Uani 1 1 d . . . . .
H10A H -0.1364 0.6227 -0.1077 0.043 Uiso 1 1 calc R . . . .
H10B H -0.1599 0.6083 0.0664 0.043 Uiso 1 1 calc R . . . .
C11 C -0.0404(3) 0.5223(2) 0.1455(5) 0.0325(11) Uani 1 1 d . . . . .
H11A H -0.0904 0.4896 0.1500 0.039 Uiso 1 1 calc R . . . .
H11B H -0.0416 0.5539 0.2363 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0039(3) 0.6360(2) 0.0262(5) 0.0350(11) Uani 1 1 d . . . . .
H12A H 0.0637 0.6243 0.0466 0.053 Uiso 1 1 calc GR . . . .
H12B H -0.0195 0.6636 0.1115 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.0001 0.6652 -0.0665 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.359(3) . ?
Fe1 N1 2.359(3) 2_565 ?
Fe1 N2 2.228(3) 2_565 ?
Fe1 N2 2.228(3) . ?
Fe1 N3 2.075(3) 2_565 ?
Fe1 N3 2.075(3) . ?
S1 C0AA 1.627(4) . ?
N1 C6 1.386(5) . ?
N1 C7 1.329(5) . ?
N2 C10 1.463(6) . ?
N2 C11 1.490(5) . ?
N2 C12 1.486(5) . ?
N3 C0AA 1.156(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(6) . ?
C1 C6 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(6) . ?
C5 C6 1.422(5) . ?
C5 C9 1.404(6) . ?
C7 C8 1.397(6) . ?
C7 C10 1.508(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(7) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.513(9) 2_565 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Fe1 N1 162.95(15) 2_565 . ?
N2 Fe1 N1 93.19(13) 2_565 . ?
N2 Fe1 N1 73.61(13) 2_565 2_565 ?
N2 Fe1 N1 73.61(13) . . ?
N2 Fe1 N1 93.19(13) . 2_565 ?
N2 Fe1 N2 80.36(17) 2_565 . ?
N3 Fe1 N1 102.51(13) . . ?
N3 Fe1 N1 102.51(13) 2_565 2_565 ?
N3 Fe1 N1 89.10(12) . 2_565 ?
N3 Fe1 N1 89.09(12) 2_565 . ?
N3 Fe1 N2 92.64(12) . 2_565 ?
N3 Fe1 N2 92.64(12) 2_565 . ?
N3 Fe1 N2 171.68(13) . . ?
N3 Fe1 N2 171.68(13) 2_565 2_565 ?
N3 Fe1 N3 94.68(19) . 2_565 ?
C6 N1 Fe1 131.6(3) . . ?
C7 N1 Fe1 111.2(3) . . ?
C7 N1 C6 117.1(4) . . ?
C10 N2 Fe1 106.9(3) . . ?
C10 N2 C11 109.6(3) . . ?
C10 N2 C12 108.7(3) . . ?
C11 N2 Fe1 107.4(2) . . ?
C12 N2 Fe1 113.5(3) . . ?
C12 N2 C11 110.6(3) . . ?
C0AA N3 Fe1 176.2(3) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.3(4) . . ?
C6 C1 H1 119.9 . . ?
N3 C0AA S1 179.4(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.7(4) . . ?
C9 C5 C4 123.1(4) . . ?
C9 C5 C6 118.2(4) . . ?
N1 C6 C1 119.1(3) . . ?
N1 C6 C5 121.4(4) . . ?
C1 C6 C5 119.5(4) . . ?
N1 C7 C8 124.4(4) . . ?
N1 C7 C10 117.3(4) . . ?
C8 C7 C10 118.4(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C5 C9 H9 120.1 . . ?
C8 C9 C5 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C7 111.4(3) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C11 110.4(3) . 2_565 ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C11 C11 H11A 109.6 2_565 . ?
C11 C11 H11B 109.6 2_565 . ?
H11A C11 H11B 108.1 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Fe1 N1 C6 C1 0.8(6) . . . . ?
Fe1 N1 C6 C5 -179.5(3) . . . . ?
Fe1 N1 C7 C8 179.6(4) . . . . ?
Fe1 N1 C7 C10 0.0(5) . . . . ?
Fe1 N2 C10 C7 48.2(4) . . . . ?
Fe1 N2 C11 C11 40.9(5) . . . 2_565 ?
N1 C7 C8 C9 0.1(7) . . . . ?
N1 C7 C10 N2 -32.6(5) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C1 C6 N1 -179.4(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C3 C4 C5 C9 179.3(5) . . . . ?
C4 C5 C6 N1 179.7(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C9 C8 -179.5(4) . . . . ?
C6 N1 C7 C8 0.1(6) . . . . ?
C6 N1 C7 C10 -179.5(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C5 C9 C8 0.1(6) . . . . ?
C7 N1 C6 C1 -179.9(4) . . . . ?
C7 N1 C6 C5 -0.2(5) . . . . ?
C7 C8 C9 C5 -0.2(7) . . . . ?
C8 C7 C10 N2 147.8(4) . . . . ?
C9 C5 C6 N1 0.1(6) . . . . ?
C9 C5 C6 C1 179.8(4) . . . . ?
C10 N2 C11 C11 156.7(4) . . . 2_565 ?
C10 C7 C8 C9 179.7(4) . . . . ?
C11 N2 C10 C7 -67.9(4) . . . . ?
C12 N2 C10 C7 171.1(3) . . . . ?
C12 N2 C11 C11 -83.5(5) . . . 2_565 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(3)
2 0.00(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_d171020a_0m
_database_code_depnum_ccdc_archive 'CCDC 1916640'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C30 H30 Fe N6 S2'
_chemical_formula_sum            'C30 H30 Fe N6 S2'
_chemical_formula_weight         594.59
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84939 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.9005(6)
_cell_length_b                   35.872(2)
_cell_length_c                   9.8596(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.085(2)
_cell_angle_gamma                90
_cell_volume                     2851.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0
_cell_measurement_reflns_used    4176
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.03
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_density_diffrn    1.3851
_exptl_crystal_F_000             1242.7372
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       BLOCK
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16371
_diffrn_reflns_theta_full        25.3314
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.9858
_diffrn_measured_fraction_theta_max 0.9858
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              43
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3652
_reflns_number_total             5136
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6960
_refine_diff_density_min         -0.7746
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.8306
_refine_ls_d_res_low             6.6840
_refine_ls_goodness_of_fit_ref   1.0751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.0751
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+2.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0959
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C22(H22A,H22B), C15(H15A,H15B), C8(H8A,H8B), C7(H7A,
 H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C4(H4), C28(H28), C13(H13), C2(H2), C1(H1), C21(H21),
 C12(H12), C14(H14), C11(H11), C17(H17), C26(H26), C27(H27), C3(H3), C20(H20),
 C18(H18), C19(H19)
;
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_refinement_flags_posn
Fe1 Fe 0.38041(6) 0.624417(12) 0.20249(5) 0.01491(13) Uani 1.000000 .
S1 S -0.17845(12) 0.66976(3) -0.08947(11) 0.0406(3) Uani 1.000000 .
S2 S 0.64942(14) 0.56040(4) -0.06113(14) 0.0569(4) Uani 1.000000 .
N4 N 0.2806(3) 0.57080(7) 0.2304(3) 0.0166(6) Uani 1.000000 .
N2 N 0.3563(3) 0.65543(7) 0.3945(3) 0.0154(6) Uani 1.000000 .
N5 N 0.1452(3) 0.64409(8) 0.0630(3) 0.0212(7) Uani 1.000000 .
N1 N 0.5012(3) 0.67744(7) 0.2120(3) 0.0170(6) Uani 1.000000 .
N3 N 0.5947(3) 0.59790(7) 0.3982(3) 0.0142(6) Uani 1.000000 .
C24 C 0.9774(4) 0.59685(9) 0.6782(4) 0.0207(8) Uani 1.000000 .
C25 C 1.1106(4) 0.57634(10) 0.7770(4) 0.0281(9) Uani 1.000000 .
N6 N 0.4733(3) 0.60286(7) 0.0592(3) 0.0209(6) Uani 1.000000 .
C16 C 0.1711(4) 0.66814(9) 0.5279(4) 0.0185(8) Uani 1.000000 .
C4 C 0.5130(4) 0.74135(9) 0.2817(4) 0.0233(8) Uani 1.000000 .
C28 C 0.9794(4) 0.56099(9) 0.4750(4) 0.0219(8) Uani 1.000000 .
C23 C 0.9085(4) 0.58919(9) 0.5251(4) 0.0164(7) Uani 1.000000 .
C13 C 0.0719(4) 0.52375(9) 0.1750(4) 0.0201(8) Uani 1.000000 .
C2 C 0.6626(4) 0.72066(9) 0.1452(4) 0.0221(8) Uani 1.000000 .
C1 C 0.6023(4) 0.68547(9) 0.1456(4) 0.0195(8) Uani 1.000000 .
C21 C 0.2454(4) 0.66174(10) 0.6816(4) 0.0238(8) Uani 1.000000 .
C12 C 0.1927(4) 0.49709(9) 0.2444(4) 0.0216(8) Uani 1.000000 .
C14 C 0.1206(4) 0.55998(9) 0.1690(3) 0.0181(7) Uani 1.000000 .
C11 C 0.3574(4) 0.50797(9) 0.3082(4) 0.0199(8) Uani 1.000000 .
C10 C 0.3971(4) 0.54490(9) 0.3011(3) 0.0152(7) Uani 1.000000 .
C29 C 0.0106(4) 0.65477(9) -0.0003(4) 0.0181(7) Uani 1.000000 .
C17 C 0.0598(5) 0.69755(10) 0.4742(4) 0.0286(9) Uani 1.000000 .
C6 C 0.3430(4) 0.69514(9) 0.3510(4) 0.0177(7) Uani 1.000000 .
C30 C 0.5472(4) 0.58527(10) 0.0089(4) 0.0235(8) Uani 1.000000 .
C9 C 0.5760(4) 0.55741(9) 0.3648(4) 0.0178(7) Uani 1.000000 .
C26 C 1.1792(4) 0.54841(10) 0.7255(4) 0.0287(9) Uani 1.000000 .
C5 C 0.4587(4) 0.70528(9) 0.2803(4) 0.0184(8) Uani 1.000000 .
C22 C 0.7619(4) 0.61094(9) 0.4155(4) 0.0167(7) Uani 1.000000 .
C27 C 1.1135(4) 0.54086(10) 0.5738(4) 0.0284(9) Uani 1.000000 .
C3 C 0.6161(5) 0.74930(10) 0.2124(4) 0.0290(9) Uani 1.000000 .
C15 C 0.2084(4) 0.64390(9) 0.4203(4) 0.0185(7) Uani 1.000000 .
C8 C 0.5628(4) 0.60699(9) 0.5307(3) 0.0170(7) Uani 1.000000 .
C7 C 0.5145(4) 0.64769(9) 0.5269(3) 0.0168(7) Uani 1.000000 .
C20 C 0.2088(5) 0.68449(12) 0.7775(4) 0.0362(10) Uani 1.000000 .
C18 C 0.0240(5) 0.72025(11) 0.5706(5) 0.0415(11) Uani 1.000000 .
C19 C 0.0989(5) 0.71334(12) 0.7218(5) 0.0418(11) Uani 1.000000 .
H17 H 0.0072(5) 0.70220(10) 0.3695(4) 0.0344(11) Uiso 1.000000 R
H18 H -0.0517(5) 0.74039(11) 0.5323(5) 0.0498(13) Uiso 1.000000 R
H19 H 0.0744(5) 0.72870(12) 0.7883(5) 0.0502(13) Uiso 1.000000 R
H20 H 0.2603(5) 0.68002(12) 0.8824(4) 0.0434(12) Uiso 1.000000 R
H21 H 0.3215(4) 0.64171(10) 0.7210(4) 0.0285(10) Uiso 1.000000 R
H28 H 0.9349(4) 0.55545(9) 0.3711(4) 0.0263(9) Uiso 1.000000 R
H27 H 1.1607(4) 0.52177(10) 0.5374(4) 0.0341(11) Uiso 1.000000 R
H26 H 1.2709(4) 0.53446(10) 0.7936(4) 0.0345(11) Uiso 1.000000 R
H25 H 1.1551(4) 0.58158(10) 0.8812(4) 0.0337(10) Uiso 1.000000 R
H24 H 0.9324(4) 0.61631(9) 0.7150(4) 0.0248(9) Uiso 1.000000 R
H14 H 0.0375(4) 0.57811(9) 0.1193(3) 0.0218(9) Uiso 1.000000 R
H11 H 0.4425(4) 0.49016(9) 0.3564(4) 0.0238(9) Uiso 1.000000 R
H12 H 0.1630(4) 0.47179(9) 0.2482(4) 0.0259(10) Uiso 1.000000 R
H13 H -0.0423(4) 0.51722(9) 0.1322(4) 0.0241(9) Uiso 1.000000 R
H1 H 0.6329(4) 0.66597(9) 0.0970(4) 0.0233(9) Uiso 1.000000 R
H4 H 0.4801(4) 0.76057(9) 0.3296(4) 0.0280(10) Uiso 1.000000 R
H3 H 0.6540(5) 0.77400(10) 0.2112(4) 0.0348(11) Uiso 1.000000 R
H2 H 0.7355(4) 0.72521(9) 0.0993(4) 0.0265(10) Uiso 1.000000 R
H6a H 0.2274(4) 0.70057(9) 0.2792(4) 0.0213(9) Uiso 1.000000 R
H6b H 0.3692(4) 0.71081(9) 0.4408(4) 0.0213(9) Uiso 1.000000 R
H9a H 0.6226(4) 0.55151(9) 0.2923(4) 0.0214(9) Uiso 1.000000 R
H9b H 0.6403(4) 0.54334(9) 0.4580(4) 0.0214(9) Uiso 1.000000 R
H22a H 0.7645(4) 0.60998(9) 0.3161(4) 0.0201(9) Uiso 1.000000 R
H22b H 0.7754(4) 0.63735(9) 0.4476(4) 0.0201(9) Uiso 1.000000 R
H15a H 0.1098(4) 0.64380(9) 0.3227(4) 0.0222(9) Uiso 1.000000 R
H15b H 0.2259(4) 0.61802(9) 0.4587(4) 0.0222(9) Uiso 1.000000 R
H8a H 0.4725(4) 0.59098(9) 0.5312(3) 0.0204(9) Uiso 1.000000 R
H8b H 0.6638(4) 0.60195(9) 0.6235(3) 0.0204(9) Uiso 1.000000 R
H7a H 0.6034(4) 0.66364(9) 0.5232(3) 0.0202(9) Uiso 1.000000 R
H7b H 0.5019(4) 0.65384(9) 0.6195(3) 0.0202(9) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.185(3) . ?
Fe1 N2 2.283(3) . ?
Fe1 N5 2.081(3) . ?
Fe1 N1 2.167(3) . ?
Fe1 N3 2.268(3) . ?
Fe1 N6 2.066(3) . ?
S1 C29 1.624(4) . ?
S2 C30 1.623(4) . ?
N4 C14 1.347(4) . ?
N4 C10 1.346(4) . ?
N2 C6 1.478(4) . ?
N2 C15 1.501(4) . ?
N2 C7 1.485(4) . ?
N5 C29 1.157(4) . ?
N1 C1 1.350(4) . ?
N1 C5 1.345(4) . ?
N3 C9 1.483(4) . ?
N3 C22 1.499(4) . ?
N3 C8 1.486(4) . ?
C24 C25 1.385(5) . ?
C24 C23 1.395(4) . ?
C25 C26 1.378(5) . ?
N6 C30 1.163(4) . ?
C16 C21 1.392(5) . ?
C16 C17 1.389(5) . ?
C16 C15 1.513(4) . ?
C4 C5 1.380(4) . ?
C4 C3 1.386(5) . ?
C28 C23 1.389(4) . ?
C28 C27 1.382(5) . ?
C23 C22 1.511(4) . ?
C13 C12 1.384(5) . ?
C13 C14 1.379(4) . ?
C2 C1 1.372(4) . ?
C2 C3 1.377(5) . ?
C21 C20 1.389(5) . ?
C12 C11 1.385(5) . ?
C11 C10 1.380(4) . ?
C10 C9 1.511(4) . ?
C17 C18 1.387(5) . ?
C6 C5 1.512(4) . ?
C26 C27 1.382(5) . ?
C8 C7 1.518(4) . ?
C20 C19 1.369(6) . ?
C18 C19 1.374(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N4 97.94(9) . . ?
N5 Fe1 N4 91.88(10) . . ?
N5 Fe1 N2 87.77(10) . . ?
N1 Fe1 N4 171.14(10) . . ?
N1 Fe1 N2 75.87(9) . . ?
N1 Fe1 N5 94.17(10) . . ?
N3 Fe1 N4 76.34(9) . . ?
N3 Fe1 N2 80.78(9) . . ?
N3 Fe1 N5 162.16(10) . . ?
N3 Fe1 N1 96.22(9) . . ?
N6 Fe1 N4 93.37(10) . . ?
N6 Fe1 N2 162.76(10) . . ?
N6 Fe1 N5 104.89(11) . . ?
N6 Fe1 N1 91.32(10) . . ?
N6 Fe1 N3 89.35(10) . . ?
C14 N4 Fe1 127.3(2) . . ?
C10 N4 Fe1 114.1(2) . . ?
C10 N4 C14 118.0(3) . . ?
C6 N2 Fe1 104.66(18) . . ?
C15 N2 Fe1 113.82(18) . . ?
C15 N2 C6 110.3(2) . . ?
C7 N2 Fe1 104.53(18) . . ?
C7 N2 C6 111.4(2) . . ?
C7 N2 C15 111.8(2) . . ?
C29 N5 Fe1 172.1(3) . . ?
C1 N1 Fe1 125.9(2) . . ?
C5 N1 Fe1 115.7(2) . . ?
C5 N1 C1 118.1(3) . . ?
C9 N3 Fe1 104.31(17) . . ?
C22 N3 Fe1 113.70(18) . . ?
C22 N3 C9 110.1(2) . . ?
C8 N3 Fe1 104.52(18) . . ?
C8 N3 C9 111.4(2) . . ?
C8 N3 C22 112.5(2) . . ?
C23 C24 C25 120.6(3) . . ?
C26 C25 C24 120.5(3) . . ?
C30 N6 Fe1 163.2(3) . . ?
C17 C16 C21 118.2(3) . . ?
C15 C16 C21 121.6(3) . . ?
C15 C16 C17 120.1(3) . . ?
C3 C4 C5 119.4(3) . . ?
C27 C28 C23 121.1(3) . . ?
C28 C23 C24 118.1(3) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 C28 120.4(3) . . ?
C14 C13 C12 118.7(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C1 N1 122.6(3) . . ?
C20 C21 C16 120.3(4) . . ?
C11 C12 C13 118.7(3) . . ?
C13 C14 N4 122.9(3) . . ?
C10 C11 C12 119.5(3) . . ?
C11 C10 N4 122.1(3) . . ?
C9 C10 N4 117.1(3) . . ?
C9 C10 C11 120.7(3) . . ?
N5 C29 S1 179.9(3) . . ?
C18 C17 C16 121.2(4) . . ?
C5 C6 N2 112.3(3) . . ?
N6 C30 S2 179.5(3) . . ?
C10 C9 N3 112.5(3) . . ?
C27 C26 C25 119.4(3) . . ?
C4 C5 N1 122.0(3) . . ?
C6 C5 N1 116.3(3) . . ?
C6 C5 C4 121.7(3) . . ?
C23 C22 N3 115.7(3) . . ?
C26 C27 C28 120.2(3) . . ?
C2 C3 C4 118.7(3) . . ?
C16 C15 N2 115.4(3) . . ?
C7 C8 N3 110.3(3) . . ?
C8 C7 N2 110.8(2) . . ?
C19 C20 C21 120.3(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C20 120.5(4) . . ?

_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_151117a_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1916638'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C26 H32 B2 Fe N6)'
_chemical_formula_sum            'C78 H96 B6 Fe3 N18'
_chemical_formula_weight         1518.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   23.453(3)
_cell_length_b                   18.8759(18)
_cell_length_c                   18.3057(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.887(3)
_cell_angle_gamma                90
_cell_volume                     7930.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    123
_cell_measurement_theta_max      21.2804
_cell_measurement_theta_min      2.5083
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.1866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.397
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6394
_reflns_number_total             15974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         15974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.918
_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)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C43B) = Uanis(C44B) = Uanis(C42B) = Uanis(N10B) = Uanis(C46B) =
Uanis(C47B) = Uanis(C48B) = Uanis(C49B) = Uanis(C0AA) = Uanis(C45B)
Uanis(N10A) = Uanis(C42A) = Uanis(C43A) = Uanis(C44A) = Uanis(C45A) =
Uanis(C50B) = Uanis(C49A) = Uanis(C48A) = Uanis(C46A) = Uanis(C47A)
3. Others
 Fixed Sof: N10A(0.514) H41C(0.514) H41D(0.514) H41A(0.486) H41B(0.486)
 C42A(0.514) C43A(0.514) H43A(0.514) C44A(0.514) H44A(0.514) N10B(0.486)
 C42B(0.486) C43B(0.486) H43B(0.486) C44B(0.486) H44B(0.486) C0AA(0.537)
 H0AA(0.537) C45B(0.537) C46A(0.537) C47A(0.537) H47A(0.537) C48A(0.537)
 H48A(0.537) C49A(0.537) H49A(0.537) C45A(0.463) C46B(0.463) C47B(0.463)
 H47B(0.463) C48B(0.463) H48B(0.463) C49B(0.463) H49B(0.463) C50B(0.463)
 H50B(0.463)
4.a Riding coordinates:
 B103(H10F,H10G,H10H), B106(H10I,H10J,H10K), B78(H78A,H78B,H78C), B91(H91A,
 H91B,H91C), C44A(H44A), B99(H99A,H99B,H99C), B100(H10A,H10B,H10C), C44B(H44B),
 C0AA(H0AA), C49A(H49A), C49B(H49B), C50B(H50B)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10D,H10E), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C62(H62A,
 H62B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B), C36(H36A,H36B),
 C38(H38A,H38B), C39(H39A,H39B), C41(H41C,H41D), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
  C60(H60), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C43A(H43A),
 C43B(H43B), C47A(H47A), C48A(H48A), C47B(H47B), C48B(H48B)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C63(H63A,H63B,H63C), C66(H66A,H66B,
 H66C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13814(3) -0.25097(4) -0.32776(4) 0.01918(17) Uani 1 1 d . . . . .
N1 N 0.17157(18) -0.3045(2) -0.4251(2) 0.0228(10) Uani 1 1 d . . . . .
N2 N 0.09277(18) -0.1957(2) -0.4316(2) 0.0233(10) Uani 1 1 d . . . . .
N3 N 0.05441(18) -0.3102(2) -0.3461(2) 0.0240(11) Uani 1 1 d . . . . .
N4 N 0.08345(17) -0.1982(2) -0.2500(2) 0.0199(10) Uani 1 1 d . . . . .
N5 N 0.21133(18) -0.1843(2) -0.3168(2) 0.0253(11) Uani 1 1 d . . . . .
N6 N 0.17405(18) -0.3131(2) -0.2333(2) 0.0254(11) Uani 1 1 d . . . . .
C1 C 0.2128(2) -0.4108(2) -0.3624(3) 0.0259(13) Uani 1 1 d . . . . .
H1 H 0.1970 -0.3984 -0.3204 0.031 Uiso 1 1 calc R . . . .
C2 C 0.2449(2) -0.4707(3) -0.3612(3) 0.0335(15) Uani 1 1 d . . . . .
H2 H 0.2516 -0.4996 -0.3178 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2685(2) -0.4910(3) -0.4222(3) 0.0347(15) Uani 1 1 d . . . . .
H3 H 0.2912 -0.5330 -0.4197 0.042 Uiso 1 1 calc R . . . .
C4 C 0.2591(2) -0.4506(3) -0.4851(3) 0.0334(15) Uani 1 1 d . . . . .
H4 H 0.2749 -0.4647 -0.5267 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2257(2) -0.3875(3) -0.4888(3) 0.0259(13) Uani 1 1 d . . . . .
C6 C 0.2029(2) -0.3672(3) -0.4262(3) 0.0232(13) Uani 1 1 d . . . . .
C7 C 0.1634(2) -0.2647(3) -0.4860(3) 0.0245(13) Uani 1 1 d . . . . .
C8 C 0.1835(2) -0.2829(3) -0.5510(3) 0.0300(14) Uani 1 1 d . . . . .
H8 H 0.1754 -0.2531 -0.5937 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2147(2) -0.3435(3) -0.5520(3) 0.0312(15) Uani 1 1 d . . . . .
H9 H 0.2290 -0.3560 -0.5952 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1319(2) -0.1954(3) -0.4842(3) 0.0307(14) Uani 1 1 d . . . . .
H10D H 0.1610 -0.1572 -0.4703 0.037 Uiso 1 1 calc R . . . .
H10E H 0.1091 -0.1850 -0.5348 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0747(2) -0.1218(2) -0.4199(3) 0.0317(14) Uani 1 1 d . . . . .
H11A H 0.0474 -0.1218 -0.3859 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.0557 -0.1013 -0.4679 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.1091 -0.0936 -0.3983 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.0410(2) -0.2405(3) -0.4621(3) 0.0293(13) Uani 1 1 d . . . . .
H12A H 0.0531 -0.2812 -0.4893 0.035 Uiso 1 1 calc R . . . .
H12B H 0.0124 -0.2123 -0.4979 0.035 Uiso 1 1 calc R . . . .
C13 C 0.0125(2) -0.2674(3) -0.4006(3) 0.0303(14) Uani 1 1 d . . . . .
H13A H -0.0013 -0.2268 -0.3747 0.036 Uiso 1 1 calc R . . . .
H13B H -0.0217 -0.2968 -0.4224 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0571(2) -0.3842(2) -0.3731(3) 0.0296(14) Uani 1 1 d . . . . .
H14A H 0.0699 -0.3840 -0.4208 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.0184 -0.4059 -0.3799 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.0848 -0.4116 -0.3363 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.0350(2) -0.3116(3) -0.2741(3) 0.0289(14) Uani 1 1 d . . . . .
H15A H 0.0569 -0.3486 -0.2417 0.035 Uiso 1 1 calc R . . . .
H15B H -0.0068 -0.3242 -0.2833 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0440(2) -0.2415(3) -0.2345(3) 0.0236(12) Uani 1 1 d . . . . .
C17 C 0.0093(2) -0.2265(3) -0.1811(3) 0.0290(14) Uani 1 1 d . . . . .
H17 H -0.0195 -0.2592 -0.1728 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0181(2) -0.1648(3) -0.1422(3) 0.0302(14) Uani 1 1 d . . . . .
H18 H -0.0042 -0.1543 -0.1056 0.036 Uiso 1 1 calc R . . . .
C19 C 0.0602(2) -0.1167(3) -0.1562(3) 0.0222(12) Uani 1 1 d . . . . .
C20 C 0.0923(2) -0.1347(3) -0.2115(3) 0.0215(12) Uani 1 1 d . . . . .
C21 C 0.1341(2) -0.0870(3) -0.2261(3) 0.0280(14) Uani 1 1 d . . . . .
H21 H 0.1552 -0.0974 -0.2640 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1450(3) -0.0251(3) -0.1860(3) 0.0391(16) Uani 1 1 d . . . . .
H22 H 0.1741 0.0064 -0.1958 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1138(3) -0.0078(3) -0.1311(3) 0.0414(17) Uani 1 1 d . . . . .
H23 H 0.1219 0.0352 -0.1040 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0722(2) -0.0524(3) -0.1163(3) 0.0346(15) Uani 1 1 d . . . . .
H24 H 0.0510 -0.0403 -0.0791 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2462(2) -0.1410(3) -0.3112(3) 0.0305(14) Uani 1 1 d . . . . .
C26 C 0.1896(2) -0.3528(3) -0.1864(3) 0.0261(13) Uani 1 1 d . . . . .
B103 B 0.2121(3) -0.4097(3) -0.1226(3) 0.042(2) Uani 1 1 d . . . . .
H10F H 0.1796 -0.4365 -0.1131 0.050 Uiso 1 1 d R . . . .
H10G H 0.2309 -0.3857 -0.0779 0.050 Uiso 1 1 d R . . . .
H10H H 0.2393 -0.4411 -0.1386 0.050 Uiso 1 1 d R . . . .
B106 B 0.2925(3) -0.0799(3) -0.3040(4) 0.067(3) Uani 1 1 d . . . . .
H10I H 0.2870 -0.0476 -0.2656 0.080 Uiso 1 1 d R . . . .
H10J H 0.2879 -0.0550 -0.3506 0.080 Uiso 1 1 d R . . . .
H10K H 0.3310 -0.0998 -0.2914 0.080 Uiso 1 1 d R . . . .
Fe3 Fe 0.80614(3) -0.24809(4) 0.27104(4) 0.01795(17) Uani 1 1 d . . . . .
N13 N 0.84384(17) -0.26810(19) 0.1632(2) 0.0171(10) Uani 1 1 d . . . . .
N14 N 0.75363(17) -0.1811(2) 0.1835(2) 0.0201(10) Uani 1 1 d . . . . .
N15 N 0.73055(17) -0.31983(19) 0.2346(2) 0.0186(10) Uani 1 1 d . . . . .
N16 N 0.74431(17) -0.22871(19) 0.3552(2) 0.0188(10) Uani 1 1 d . . . . .
N17 N 0.87083(19) -0.1704(2) 0.3019(2) 0.0251(11) Uani 1 1 d . . . . .
N18 N 0.84990(18) -0.3233(2) 0.3478(2) 0.0228(11) Uani 1 1 d . . . . .
C53 C 0.8955(2) -0.3782(2) 0.1955(3) 0.0237(13) Uani 1 1 d . . . . .
H53 H 0.8892 -0.3740 0.2449 0.028 Uiso 1 1 calc R . . . .
C54 C 0.9247(2) -0.4356(3) 0.1766(3) 0.0253(13) Uani 1 1 d . . . . .
H54 H 0.9393 -0.4706 0.2130 0.030 Uiso 1 1 calc R . . . .
C55 C 0.9333(2) -0.4427(3) 0.1030(3) 0.0308(14) Uani 1 1 d . . . . .
H55 H 0.9525 -0.4836 0.0896 0.037 Uiso 1 1 calc R . . . .
C56 C 0.9147(2) -0.3921(3) 0.0513(3) 0.0278(14) Uani 1 1 d . . . . .
H56 H 0.9214 -0.3971 0.0021 0.033 Uiso 1 1 calc R . . . .
C57 C 0.8852(2) -0.3313(3) 0.0705(3) 0.0229(13) Uani 1 1 d . . . . .
C58 C 0.8744(2) -0.3254(3) 0.1433(3) 0.0205(12) Uani 1 1 d . . . . .
C59 C 0.8662(2) -0.2762(3) 0.0186(3) 0.0218(12) Uani 1 1 d . . . . .
H59 H 0.8737 -0.2785 -0.0304 0.026 Uiso 1 1 calc R . . . .
C60 C 0.8372(2) -0.2200(3) 0.0397(3) 0.0225(12) Uani 1 1 d . . . . .
H60 H 0.8243 -0.1825 0.0058 0.027 Uiso 1 1 calc R . . . .
C61 C 0.8266(2) -0.2181(3) 0.1126(3) 0.0188(12) Uani 1 1 d . . . . .
C62 C 0.7934(2) -0.1571(2) 0.1356(3) 0.0226(13) Uani 1 1 d . . . . .
H62A H 0.8211 -0.1219 0.1630 0.027 Uiso 1 1 calc R . . . .
H62B H 0.7705 -0.1337 0.0905 0.027 Uiso 1 1 calc R . . . .
C63 C 0.7279(2) -0.1178(2) 0.2133(3) 0.0257(13) Uani 1 1 d . . . . .
H63A H 0.7014 -0.1332 0.2452 0.039 Uiso 1 1 calc GR . . . .
H63B H 0.7062 -0.0897 0.1716 0.039 Uiso 1 1 calc GR . . . .
H63C H 0.7591 -0.0888 0.2426 0.039 Uiso 1 1 calc GR . . . .
C64 C 0.7069(2) -0.2266(2) 0.1391(3) 0.0218(12) Uani 1 1 d . . . . .
H64A H 0.7230 -0.2542 0.1020 0.026 Uiso 1 1 calc R . . . .
H64B H 0.6752 -0.1962 0.1116 0.026 Uiso 1 1 calc R . . . .
C65 C 0.6830(2) -0.2763(2) 0.1896(3) 0.0185(12) Uani 1 1 d . . . . .
H65A H 0.6635 -0.2486 0.2233 0.022 Uiso 1 1 calc R . . . .
H65B H 0.6536 -0.3078 0.1592 0.022 Uiso 1 1 calc R . . . .
C66 C 0.7435(2) -0.3827(2) 0.1929(3) 0.0271(14) Uani 1 1 d . . . . .
H66A H 0.7541 -0.3676 0.1462 0.041 Uiso 1 1 calc GR . . . .
H66B H 0.7090 -0.4133 0.1817 0.041 Uiso 1 1 calc GR . . . .
H66C H 0.7760 -0.4090 0.2232 0.041 Uiso 1 1 calc GR . . . .
C67 C 0.7128(2) -0.3441(2) 0.3037(3) 0.0232(13) Uani 1 1 d . . . . .
H67A H 0.7421 -0.3778 0.3306 0.028 Uiso 1 1 calc R . . . .
H67B H 0.6750 -0.3691 0.2905 0.028 Uiso 1 1 calc R . . . .
C68 C 0.7073(2) -0.2817(3) 0.3541(3) 0.0201(12) Uani 1 1 d . . . . .
C69 C 0.6643(2) -0.2837(3) 0.3972(3) 0.0258(13) Uani 1 1 d . . . . .
H69 H 0.6387 -0.3231 0.3942 0.031 Uiso 1 1 calc R . . . .
C70 C 0.6596(2) -0.2288(3) 0.4432(3) 0.0266(13) Uani 1 1 d . . . . .
H70 H 0.6307 -0.2294 0.4726 0.032 Uiso 1 1 calc R . . . .
C71 C 0.6974(2) -0.1712(3) 0.4473(3) 0.0223(13) Uani 1 1 d . . . . .
C72 C 0.7401(2) -0.1724(3) 0.4023(3) 0.0198(12) Uani 1 1 d . . . . .
C73 C 0.7784(2) -0.1147(3) 0.4061(3) 0.0256(13) Uani 1 1 d . . . . .
H73 H 0.8069 -0.1144 0.3760 0.031 Uiso 1 1 calc R . . . .
C74 C 0.7751(2) -0.0593(3) 0.4521(3) 0.0284(13) Uani 1 1 d . . . . .
H74 H 0.8019 -0.0212 0.4542 0.034 Uiso 1 1 calc R . . . .
C75 C 0.7329(2) -0.0566(3) 0.4973(3) 0.0286(14) Uani 1 1 d . . . . .
H75 H 0.7311 -0.0171 0.5290 0.034 Uiso 1 1 calc R . . . .
C76 C 0.6948(2) -0.1115(3) 0.4945(3) 0.0301(14) Uani 1 1 d . . . . .
H76 H 0.6661 -0.1101 0.5244 0.036 Uiso 1 1 calc R . . . .
C77 C 0.9078(2) -0.1311(3) 0.3223(3) 0.0205(12) Uani 1 1 d . . . . .
C78 C 0.8727(2) -0.3653(3) 0.3882(3) 0.0194(12) Uani 1 1 d . . . . .
B78 B 0.9048(3) -0.4237(3) 0.4443(3) 0.0329(17) Uani 1 1 d . . . . .
H78A H 0.8764 -0.4510 0.4630 0.039 Uiso 1 1 d R . . . .
H78B H 0.9306 -0.4010 0.4852 0.039 Uiso 1 1 d R . . . .
H78C H 0.9268 -0.4543 0.4186 0.039 Uiso 1 1 d R . . . .
B91 B 0.9592(3) -0.0786(3) 0.3526(3) 0.0315(17) Uani 1 1 d . . . . .
H91A H 0.9455 -0.0413 0.3802 0.038 Uiso 1 1 d R . . . .
H91B H 0.9734 -0.0587 0.3115 0.038 Uiso 1 1 d R . . . .
H91C H 0.9902 -0.1037 0.3847 0.038 Uiso 1 1 d R . . . .
Fe2 Fe 0.46749(3) -0.24583(4) -0.03203(4) 0.02024(17) Uani 1 1 d . . . . .
N7 N 0.49601(17) -0.2709(2) -0.1445(2) 0.0214(10) Uani 1 1 d . . . . .
N8 N 0.41192(18) -0.1780(2) -0.1173(2) 0.0230(10) Uani 1 1 d . . . . .
N9 N 0.38765(18) -0.3129(2) -0.0559(2) 0.0307(12) Uani 1 1 d . . . . .
N10A N 0.4140(11) -0.2196(11) 0.0541(11) 0.0315(14) Uani 0.514 1 d . . P A 2
N11 N 0.5381(2) -0.1743(2) -0.0135(2) 0.0307(12) Uani 1 1 d . . . . .
N12 N 0.51362(19) -0.3209(2) 0.0425(2) 0.0277(11) Uani 1 1 d . . . . .
C27 C 0.5416(2) -0.3848(3) -0.1163(3) 0.0266(13) Uani 1 1 d . . . . .
H27 H 0.5271 -0.3872 -0.0716 0.032 Uiso 1 1 calc R . . . .
C28 C 0.5754(2) -0.4392(3) -0.1343(3) 0.0317(14) Uani 1 1 d . . . . .
H28 H 0.5849 -0.4784 -0.1014 0.038 Uiso 1 1 calc R . . . .
C29 C 0.5959(2) -0.4368(3) -0.2012(3) 0.0392(16) Uani 1 1 d . . . . .
H29 H 0.6198 -0.4741 -0.2128 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5822(2) -0.3822(3) -0.2489(3) 0.0393(16) Uani 1 1 d . . . . .
H30 H 0.5954 -0.3822 -0.2946 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5481(2) -0.3248(3) -0.2319(3) 0.0255(13) Uani 1 1 d . . . . .
C32 C 0.5286(2) -0.3263(3) -0.1633(3) 0.0231(13) Uani 1 1 d . . . . .
C33 C 0.5335(2) -0.2668(3) -0.2799(3) 0.0314(14) Uani 1 1 d . . . . .
H33 H 0.5466 -0.2647 -0.3257 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5007(2) -0.2137(3) -0.2604(3) 0.0279(14) Uani 1 1 d . . . . .
H34 H 0.4895 -0.1747 -0.2929 0.033 Uiso 1 1 calc R . . . .
C35 C 0.4834(2) -0.2173(3) -0.1911(3) 0.0268(13) Uani 1 1 d . . . . .
C36 C 0.4493(2) -0.1563(3) -0.1693(3) 0.0284(14) Uani 1 1 d . . . . .
H36A H 0.4766 -0.1190 -0.1455 0.034 Uiso 1 1 calc R . . . .
H36B H 0.4245 -0.1357 -0.2148 0.034 Uiso 1 1 calc R . . . .
C37 C 0.3878(2) -0.1131(3) -0.0892(3) 0.0330(15) Uani 1 1 d . . . . .
H37A H 0.3632 -0.1264 -0.0541 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.3645 -0.0870 -0.1312 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.4199 -0.0830 -0.0637 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.3644(2) -0.2243(3) -0.1567(3) 0.0268(13) Uani 1 1 d . . . . .
H38A H 0.3795 -0.2555 -0.1919 0.032 Uiso 1 1 calc R . . . .
H38B H 0.3328 -0.1949 -0.1859 0.032 Uiso 1 1 calc R . . . .
C39 C 0.3404(2) -0.2691(3) -0.1017(3) 0.0355(15) Uani 1 1 d . . . . .
H39A H 0.3230 -0.2381 -0.0685 0.043 Uiso 1 1 calc R . . . .
H39B H 0.3093 -0.3005 -0.1289 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3952(2) -0.3802(3) -0.0945(3) 0.0477(18) Uani 1 1 d . . . . .
H40A H 0.4065 -0.3699 -0.1420 0.072 Uiso 1 1 calc GR . . . .
H40B H 0.3585 -0.4067 -0.1039 0.072 Uiso 1 1 calc GR . . . .
H40C H 0.4257 -0.4086 -0.0630 0.072 Uiso 1 1 calc GR . . . .
C41 C 0.3730(2) -0.3285(3) 0.0163(3) 0.0472(18) Uani 1 1 d . . . . .
H41C H 0.3342 -0.3512 0.0079 0.057 Uiso 0.514 1 calc R . P B 2
H41D H 0.4018 -0.3627 0.0436 0.057 Uiso 0.514 1 calc R . P B 2
H41A H 0.3995 -0.3656 0.0422 0.057 Uiso 0.486 1 calc R . P C 1
H41B H 0.3326 -0.3466 0.0086 0.057 Uiso 0.486 1 calc R . P C 1
C42A C 0.3725(7) -0.2731(7) 0.0568(7) 0.0315(14) Uani 0.514 1 d . . P A 2
C43A C 0.3317(6) -0.2709(6) 0.1029(6) 0.0315(14) Uani 0.514 1 d . . P A 2
H43A H 0.3034 -0.3073 0.1008 0.038 Uiso 0.514 1 calc R . P A 2
C44A C 0.3335(5) -0.2155(7) 0.1507(7) 0.0315(14) Uani 0.514 1 d . . P A 2
H44A H 0.3075 -0.2140 0.1827 0.038 Uiso 0.514 1 d R . P A 2
C51 C 0.5745(2) -0.1326(3) 0.0006(3) 0.0240(13) Uani 1 1 d . . . . .
C52 C 0.5366(2) -0.3647(3) 0.0794(3) 0.0234(13) Uani 1 1 d . . . . .
N10B N 0.4185(11) -0.2099(11) 0.0617(11) 0.0312(15) Uani 0.486 1 d . . P A 1
B99 B 0.6222(3) -0.0730(3) 0.0224(3) 0.0295(16) Uani 1 1 d . . . . .
H99A H 0.6144 -0.0350 -0.0132 0.035 Uiso 1 1 d R . . . .
H99B H 0.6600 -0.0925 0.0224 0.035 Uiso 1 1 d R . . . .
H99C H 0.6212 -0.0552 0.0712 0.035 Uiso 1 1 d R . . . .
B100 B 0.5672(3) -0.4278(3) 0.1299(3) 0.0343(17) Uani 1 1 d . . . . .
H10A H 0.5386 -0.4628 0.1352 0.041 Uiso 1 1 d R . . . .
H10B H 0.5852 -0.4099 0.1783 0.041 Uiso 1 1 d R . . . .
H10C H 0.5963 -0.4489 0.1069 0.041 Uiso 1 1 d R . . . .
C42B C 0.3796(7) -0.2525(8) 0.0711(7) 0.0312(15) Uani 0.486 1 d . . P A 1
C43B C 0.3412(6) -0.2414(7) 0.1201(6) 0.0312(15) Uani 0.486 1 d . . P A 1
H43B H 0.3118 -0.2750 0.1239 0.037 Uiso 0.486 1 calc R . P A 1
C44B C 0.3476(6) -0.1804(7) 0.1623(7) 0.0312(15) Uani 0.486 1 d . . P A 1
H44B H 0.3228 -0.1716 0.1948 0.037 Uiso 0.486 1 d R . P A 1
C0AA C 0.3990(5) -0.0716(6) 0.2009(7) 0.0312(15) Uani 0.537 1 d . . P A 1
H0AA H 0.3759 -0.0624 0.2355 0.037 Uiso 0.537 1 d R . P A 1
C45B C 0.3902(5) -0.1327(6) 0.1565(6) 0.0312(15) Uani 0.537 1 d . . P A 1
C46A C 0.4146(7) -0.1634(8) 0.1030(10) 0.0315(14) Uani 0.537 1 d . . P A 2
C47A C 0.4534(6) -0.1111(7) 0.1026(8) 0.0315(14) Uani 0.537 1 d . . P A 2
H47A H 0.4788 -0.1137 0.0684 0.038 Uiso 0.537 1 calc R . P A 2
C48A C 0.4576(5) -0.0524(6) 0.1513(6) 0.0315(14) Uani 0.537 1 d . . P A 2
H48A H 0.4856 -0.0162 0.1506 0.038 Uiso 0.537 1 calc R . P A 2
C49A C 0.4200(5) -0.0492(7) 0.1995(7) 0.0315(14) Uani 0.537 1 d . . P A 2
H49A H 0.4225 -0.0109 0.2319 0.038 Uiso 0.537 1 d R . P A 2
C45A C 0.3725(7) -0.1625(7) 0.1525(8) 0.0315(14) Uani 0.463 1 d . . P A 2
C46B C 0.4265(8) -0.1466(9) 0.1045(11) 0.0312(15) Uani 0.463 1 d . . P A 1
C47B C 0.4705(6) -0.0969(8) 0.0959(9) 0.0312(15) Uani 0.463 1 d . . P A 1
H47B H 0.4939 -0.1062 0.0604 0.037 Uiso 0.463 1 calc R . P A 1
C48B C 0.4797(6) -0.0372(7) 0.1371(7) 0.0312(15) Uani 0.463 1 d . . P A 1
H48B H 0.5090 -0.0047 0.1302 0.037 Uiso 0.463 1 calc R . P A 1
C49B C 0.4447(6) -0.0229(7) 0.1915(7) 0.0312(15) Uani 0.463 1 d . . P A 1
H49B H 0.4515 0.0178 0.2207 0.037 Uiso 0.463 1 d R . P A 1
C50B C 0.3766(6) -0.1030(7) 0.2021(7) 0.0315(14) Uani 0.463 1 d . . P A 2
H50B H 0.3516 -0.0991 0.2352 0.038 Uiso 0.463 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.321(4) . ?
Fe1 N2 2.236(4) . ?
Fe1 N3 2.224(4) . ?
Fe1 N4 2.328(4) . ?
Fe1 N5 2.105(4) . ?
Fe1 N6 2.115(4) . ?
N1 C6 1.394(6) . ?
N1 C7 1.326(5) . ?
N2 C10 1.462(6) . ?
N2 C11 1.487(5) . ?
N2 C12 1.490(6) . ?
N3 C13 1.488(6) . ?
N3 C14 1.489(5) . ?
N3 C15 1.480(6) . ?
N4 C16 1.310(6) . ?
N4 C20 1.383(6) . ?
N5 C25 1.146(6) . ?
N6 C26 1.142(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.357(6) . ?
C1 C6 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(7) . ?
C5 C6 1.415(6) . ?
C5 C9 1.404(6) . ?
C7 C8 1.409(6) . ?
C7 C10 1.505(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(7) . ?
C9 H9 0.9500 . ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.502(6) . ?
C16 C17 1.422(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(7) . ?
C19 C20 1.424(6) . ?
C19 C24 1.414(6) . ?
C20 C21 1.397(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(7) . ?
C24 H24 0.9500 . ?
C25 B106 1.571(8) . ?
C26 B103 1.593(7) . ?
B103 H10F 0.9606 . ?
B103 H10G 0.9596 . ?
B103 H10H 0.9597 . ?
B106 H10I 0.9593 . ?
B106 H10J 0.9605 . ?
B106 H10K 0.9611 . ?
Fe3 N13 2.355(4) . ?
Fe3 N14 2.207(4) . ?
Fe3 N15 2.221(4) . ?
Fe3 N16 2.352(4) . ?
Fe3 N17 2.102(4) . ?
Fe3 N18 2.110(4) . ?
N13 C58 1.387(6) . ?
N13 C61 1.324(5) . ?
N14 C62 1.477(5) . ?
N14 C63 1.492(5) . ?
N14 C64 1.494(5) . ?
N15 C65 1.491(5) . ?
N15 C66 1.477(5) . ?
N15 C67 1.483(5) . ?
N16 C68 1.323(6) . ?
N16 C72 1.385(5) . ?
N17 C77 1.143(6) . ?
N18 C78 1.139(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.364(6) . ?
C53 C58 1.399(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.353(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.421(6) . ?
C57 C58 1.411(6) . ?
C57 C59 1.417(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.358(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.408(6) . ?
C61 C62 1.499(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.505(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.516(6) . ?
C68 C69 1.404(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.354(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(7) . ?
C71 C72 1.422(6) . ?
C71 C76 1.429(6) . ?
C72 C73 1.405(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.356(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.415(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.363(7) . ?
C76 H76 0.9500 . ?
C77 B91 1.572(7) . ?
C78 B78 1.586(7) . ?
B78 H78A 0.9593 . ?
B78 H78B 0.9611 . ?
B78 H78C 0.9598 . ?
B91 H91A 0.9593 . ?
B91 H91B 0.9598 . ?
B91 H91C 0.9603 . ?
Fe2 N7 2.339(4) . ?
Fe2 N8 2.222(4) . ?
Fe2 N9 2.228(4) . ?
Fe2 N10A 2.26(2) . ?
Fe2 N11 2.109(5) . ?
Fe2 N12 2.104(5) . ?
Fe2 N10B 2.35(2) . ?
N7 C32 1.381(6) . ?
N7 C35 1.318(6) . ?
N8 C36 1.478(6) . ?
N8 C37 1.485(6) . ?
N8 C38 1.483(6) . ?
N9 C39 1.494(6) . ?
N9 C40 1.482(6) . ?
N9 C41 1.462(6) . ?
N10A C42A 1.41(2) . ?
N10A C46A 1.39(2) . ?
N11 C51 1.151(6) . ?
N12 C52 1.133(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C27 C32 1.394(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.348(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.419(7) . ?
C31 C32 1.423(6) . ?
C31 C33 1.401(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(6) . ?
C35 C36 1.503(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.511(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42A 1.284(12) . ?
C41 C42B 1.739(13) . ?
C42A C43A 1.402(18) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.357(14) . ?
C44A H44A 0.9289 . ?
C44A C45A 1.352(16) . ?
C51 B99 1.579(7) . ?
C52 B100 1.585(7) . ?
N10B C42B 1.25(3) . ?
N10B C46B 1.42(2) . ?
B99 H99A 0.9610 . ?
B99 H99B 0.9602 . ?
B99 H99C 0.9591 . ?
B100 H10A 0.9609 . ?
B100 H10B 0.9607 . ?
B100 H10C 0.9592 . ?
C42B C43B 1.411(17) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.377(15) . ?
C44B H44B 0.9286 . ?
C44B C45B 1.366(16) . ?
C0AA H0AA 0.9297 . ?
C0AA C45B 1.401(15) . ?
C0AA C49B 1.449(15) . ?
C45B C46B 1.43(2) . ?
C46A C47A 1.342(15) . ?
C46A C45A 1.47(2) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.412(16) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.371(15) . ?
C49A H49A 0.9304 . ?
C49A C50B 1.444(15) . ?
C45A C50B 1.435(18) . ?
C46B C47B 1.426(18) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.348(18) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.441(15) . ?
C49B H49B 0.9309 . ?
C50B H50B 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
N1 Fe1 N4 166.39(14) . . ?
N2 Fe1 N1 74.18(14) . . ?
N2 Fe1 N4 95.43(14) . . ?
N3 Fe1 N1 95.33(15) . . ?
N3 Fe1 N2 81.68(15) . . ?
N3 Fe1 N4 74.12(14) . . ?
N5 Fe1 N1 86.31(15) . . ?
N5 Fe1 N2 92.18(16) . . ?
N5 Fe1 N3 172.92(15) . . ?
N5 Fe1 N4 103.13(15) . . ?
N5 Fe1 N6 94.25(16) . . ?
N6 Fe1 N1 104.23(15) . . ?
N6 Fe1 N2 173.27(16) . . ?
N6 Fe1 N3 92.03(16) . . ?
N6 Fe1 N4 85.05(14) . . ?
C6 N1 Fe1 130.0(3) . . ?
C7 N1 Fe1 112.7(3) . . ?
C7 N1 C6 117.0(4) . . ?
C10 N2 Fe1 108.0(3) . . ?
C10 N2 C11 109.1(4) . . ?
C10 N2 C12 109.2(4) . . ?
C11 N2 Fe1 114.6(3) . . ?
C11 N2 C12 110.6(4) . . ?
C12 N2 Fe1 105.2(3) . . ?
C13 N3 Fe1 105.6(3) . . ?
C13 N3 C14 110.8(4) . . ?
C14 N3 Fe1 115.2(3) . . ?
C15 N3 Fe1 107.4(3) . . ?
C15 N3 C13 109.0(4) . . ?
C15 N3 C14 108.7(4) . . ?
C16 N4 Fe1 111.6(3) . . ?
C16 N4 C20 118.0(4) . . ?
C20 N4 Fe1 129.6(3) . . ?
C25 N5 Fe1 171.2(4) . . ?
C26 N6 Fe1 172.1(4) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.8(5) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.1(5) . . ?
C9 C5 C4 122.8(5) . . ?
C9 C5 C6 118.1(5) . . ?
N1 C6 C1 118.8(4) . . ?
N1 C6 C5 122.0(5) . . ?
C1 C6 C5 119.2(5) . . ?
N1 C7 C8 123.8(5) . . ?
N1 C7 C10 117.4(4) . . ?
C8 C7 C10 118.8(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C5 C9 H9 120.2 . . ?
C8 C9 C5 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C7 112.9(4) . . ?
N2 C10 H10D 109.0 . . ?
N2 C10 H10E 109.0 . . ?
C7 C10 H10D 109.0 . . ?
C7 C10 H10E 109.0 . . ?
H10D C10 H10E 107.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
N2 C12 C13 111.3(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N3 C13 C12 110.5(4) . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N4 C16 C15 118.7(4) . . ?
N4 C16 C17 123.6(5) . . ?
C17 C16 C15 117.7(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 C24 122.3(5) . . ?
C24 C19 C20 119.6(5) . . ?
N4 C20 C19 121.6(4) . . ?
N4 C20 C21 119.9(4) . . ?
C21 C20 C19 118.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
N5 C25 B106 178.3(6) . . ?
N6 C26 B103 178.3(6) . . ?
C26 B103 H10F 109.4 . . ?
C26 B103 H10G 109.4 . . ?
C26 B103 H10H 109.5 . . ?
H10F B103 H10G 109.6 . . ?
H10F B103 H10H 109.4 . . ?
H10G B103 H10H 109.5 . . ?
C25 B106 H10I 109.5 . . ?
C25 B106 H10J 109.6 . . ?
C25 B106 H10K 109.4 . . ?
H10I B106 H10J 109.4 . . ?
H10I B106 H10K 109.5 . . ?
H10J B106 H10K 109.4 . . ?
N14 Fe3 N13 74.51(13) . . ?
N14 Fe3 N15 80.79(14) . . ?
N14 Fe3 N16 93.41(13) . . ?
N15 Fe3 N13 93.72(13) . . ?
N15 Fe3 N16 74.33(13) . . ?
N16 Fe3 N13 164.42(13) . . ?
N17 Fe3 N13 87.85(14) . . ?
N17 Fe3 N14 93.40(15) . . ?
N17 Fe3 N15 173.32(15) . . ?
N17 Fe3 N16 102.92(14) . . ?
N17 Fe3 N18 93.74(16) . . ?
N18 Fe3 N13 103.62(14) . . ?
N18 Fe3 N14 172.55(15) . . ?
N18 Fe3 N15 92.20(15) . . ?
N18 Fe3 N16 87.08(14) . . ?
C58 N13 Fe3 130.5(3) . . ?
C61 N13 Fe3 111.0(3) . . ?
C61 N13 C58 118.2(4) . . ?
C62 N14 Fe3 106.3(3) . . ?
C62 N14 C63 108.9(4) . . ?
C62 N14 C64 109.5(4) . . ?
C63 N14 Fe3 113.7(3) . . ?
C63 N14 C64 110.6(4) . . ?
C64 N14 Fe3 107.7(3) . . ?
C65 N15 Fe3 106.9(3) . . ?
C66 N15 Fe3 114.1(3) . . ?
C66 N15 C65 111.6(4) . . ?
C66 N15 C67 108.5(4) . . ?
C67 N15 Fe3 106.2(3) . . ?
C67 N15 C65 109.4(4) . . ?
C68 N16 Fe3 111.3(3) . . ?
C68 N16 C72 117.4(4) . . ?
C72 N16 Fe3 131.3(3) . . ?
C77 N17 Fe3 175.5(4) . . ?
C78 N18 Fe3 178.2(4) . . ?
C54 C53 H53 119.4 . . ?
C54 C53 C58 121.2(5) . . ?
C58 C53 H53 119.4 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(5) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 119.2(5) . . ?
C58 C57 C59 118.8(5) . . ?
C59 C57 C56 121.9(5) . . ?
N13 C58 C53 120.3(4) . . ?
N13 C58 C57 120.8(5) . . ?
C53 C58 C57 118.8(5) . . ?
C57 C59 H59 120.3 . . ?
C60 C59 C57 119.3(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.1(5) . . ?
C61 C60 H60 120.5 . . ?
N13 C61 C60 123.8(4) . . ?
N13 C61 C62 117.0(4) . . ?
C60 C61 C62 119.3(4) . . ?
N14 C62 C61 111.0(4) . . ?
N14 C62 H62A 109.4 . . ?
N14 C62 H62B 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.6 . . ?
N14 C64 H64B 109.6 . . ?
N14 C64 C65 110.4(4) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
N15 C65 C64 110.6(4) . . ?
N15 C65 H65A 109.5 . . ?
N15 C65 H65B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
N15 C67 C68 110.7(4) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
N16 C68 C67 117.3(4) . . ?
N16 C68 C69 123.8(5) . . ?
C69 C68 C67 118.9(4) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 C68 119.2(5) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(5) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 118.2(5) . . ?
C70 C71 C76 122.8(5) . . ?
C72 C71 C76 119.0(5) . . ?
N16 C72 C71 121.4(4) . . ?
N16 C72 C73 119.9(5) . . ?
C73 C72 C71 118.6(5) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.8(5) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.9(5) . . ?
C76 C75 H75 120.6 . . ?
C71 C76 H76 119.6 . . ?
C75 C76 C71 120.9(5) . . ?
C75 C76 H76 119.6 . . ?
N17 C77 B91 178.2(6) . . ?
N18 C78 B78 179.7(6) . . ?
C78 B78 H78A 109.4 . . ?
C78 B78 H78B 109.4 . . ?
C78 B78 H78C 109.4 . . ?
H78A B78 H78B 109.5 . . ?
H78A B78 H78C 109.5 . . ?
H78B B78 H78C 109.5 . . ?
C77 B91 H91A 109.5 . . ?
C77 B91 H91B 109.6 . . ?
C77 B91 H91C 109.5 . . ?
H91A B91 H91B 109.5 . . ?
H91A B91 H91C 109.5 . . ?
H91B B91 H91C 109.3 . . ?
N7 Fe2 N10B 166.1(6) . . ?
N8 Fe2 N7 74.41(14) . . ?
N8 Fe2 N9 80.93(15) . . ?
N8 Fe2 N10A 91.9(6) . . ?
N8 Fe2 N10B 92.4(6) . . ?
N9 Fe2 N7 95.38(15) . . ?
N9 Fe2 N10A 72.3(5) . . ?
N9 Fe2 N10B 77.9(6) . . ?
N10A Fe2 N7 163.2(5) . . ?
N11 Fe2 N7 85.05(15) . . ?
N11 Fe2 N8 94.10(16) . . ?
N11 Fe2 N9 174.67(16) . . ?
N11 Fe2 N10A 106.1(6) . . ?
N11 Fe2 N10B 100.6(6) . . ?
N12 Fe2 N7 103.43(15) . . ?
N12 Fe2 N8 172.78(16) . . ?
N12 Fe2 N9 92.50(16) . . ?
N12 Fe2 N10A 88.9(6) . . ?
N12 Fe2 N11 92.56(17) . . ?
N12 Fe2 N10B 89.1(6) . . ?
C32 N7 Fe2 130.2(3) . . ?
C35 N7 Fe2 110.4(3) . . ?
C35 N7 C32 118.8(4) . . ?
C36 N8 Fe2 105.8(3) . . ?
C36 N8 C37 108.2(4) . . ?
C36 N8 C38 109.6(4) . . ?
C37 N8 Fe2 116.2(3) . . ?
C38 N8 Fe2 106.0(3) . . ?
C38 N8 C37 110.8(4) . . ?
C39 N9 Fe2 107.0(3) . . ?
C40 N9 Fe2 113.7(3) . . ?
C40 N9 C39 110.8(4) . . ?
C41 N9 Fe2 106.3(3) . . ?
C41 N9 C39 109.5(4) . . ?
C41 N9 C40 109.4(4) . . ?
C42A N10A Fe2 110.7(10) . . ?
C46A N10A Fe2 133.1(16) . . ?
C46A N10A C42A 116.2(18) . . ?
C51 N11 Fe2 174.6(4) . . ?
C52 N12 Fe2 175.4(5) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C32 120.5(5) . . ?
C32 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 118.4(5) . . ?
C33 C31 C30 122.4(5) . . ?
C33 C31 C32 119.2(5) . . ?
N7 C32 C27 120.6(5) . . ?
N7 C32 C31 120.0(5) . . ?
C27 C32 C31 119.4(5) . . ?
C31 C33 H33 120.3 . . ?
C34 C33 C31 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(5) . . ?
C35 C34 H34 120.4 . . ?
N7 C35 C34 123.5(5) . . ?
N7 C35 C36 118.4(5) . . ?
C34 C35 C36 118.1(5) . . ?
N8 C36 C35 112.2(4) . . ?
N8 C36 H36A 109.2 . . ?
N8 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
N8 C38 C39 110.6(4) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N9 C39 C38 110.4(4) . . ?
N9 C39 H39A 109.6 . . ?
N9 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
N9 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
N9 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 H41C 109.0 . . ?
N9 C41 H41D 109.0 . . ?
N9 C41 H41A 109.6 . . ?
N9 C41 H41B 109.6 . . ?
N9 C41 C42B 110.3(6) . . ?
H41C C41 H41D 107.8 . . ?
H41A C41 H41B 108.1 . . ?
C42A C41 N9 113.0(8) . . ?
C42A C41 H41C 109.0 . . ?
C42A C41 H41D 109.0 . . ?
C42B C41 H41A 109.6 . . ?
C42B C41 H41B 109.6 . . ?
C41 C42A N10A 118.3(14) . . ?
C41 C42A C43A 117.4(12) . . ?
C43A C42A N10A 124.2(13) . . ?
C42A C43A H43A 120.8 . . ?
C44A C43A C42A 118.4(12) . . ?
C44A C43A H43A 120.8 . . ?
C43A C44A H44A 119.5 . . ?
C45A C44A C43A 121.2(13) . . ?
C45A C44A H44A 119.4 . . ?
N11 C51 B99 176.8(6) . . ?
N12 C52 B100 178.1(6) . . ?
C42B N10B Fe2 113.2(11) . . ?
C42B N10B C46B 118.7(19) . . ?
C46B N10B Fe2 128.0(16) . . ?
C51 B99 H99A 109.5 . . ?
C51 B99 H99B 109.5 . . ?
C51 B99 H99C 109.4 . . ?
H99A B99 H99B 109.5 . . ?
H99A B99 H99C 109.4 . . ?
H99B B99 H99C 109.5 . . ?
C52 B100 H10A 109.5 . . ?
C52 B100 H10B 109.5 . . ?
C52 B100 H10C 109.5 . . ?
H10A B100 H10B 109.4 . . ?
H10A B100 H10C 109.5 . . ?
H10B B100 H10C 109.5 . . ?
N10B C42B C41 115.4(13) . . ?
N10B C42B C43B 124.7(13) . . ?
C43B C42B C41 119.8(12) . . ?
C42B C43B H43B 121.0 . . ?
C44B C43B C42B 118.1(13) . . ?
C44B C43B H43B 121.0 . . ?
C43B C44B H44B 119.9 . . ?
C45B C44B C43B 120.3(13) . . ?
C45B C44B H44B 119.8 . . ?
C45B C0AA H0AA 120.9 . . ?
C45B C0AA C49B 118.5(11) . . ?
C49B C0AA H0AA 120.6 . . ?
C44B C45B C0AA 121.3(11) . . ?
C44B C45B C46B 118.6(11) . . ?
C0AA C45B C46B 120.1(11) . . ?
N10A C46A C45A 119.1(13) . . ?
C47A C46A N10A 118.5(16) . . ?
C47A C46A C45A 122.4(13) . . ?
C46A C47A H47A 118.9 . . ?
C46A C47A C48A 122.2(12) . . ?
C48A C47A H47A 118.9 . . ?
C47A C48A H48A 121.0 . . ?
C49A C48A C47A 118.1(12) . . ?
C49A C48A H48A 121.0 . . ?
C48A C49A H49A 118.7 . . ?
C48A C49A C50B 122.7(12) . . ?
C50B C49A H49A 118.6 . . ?
C44A C45A C46A 120.9(13) . . ?
C44A C45A C50B 123.6(15) . . ?
C50B C45A C46A 115.6(13) . . ?
N10B C46B C45B 119.6(14) . . ?
N10B C46B C47B 120.5(16) . . ?
C45B C46B C47B 119.9(13) . . ?
C46B C47B H47B 119.3 . . ?
C48B C47B C46B 121.5(12) . . ?
C48B C47B H47B 119.3 . . ?
C47B C48B H48B 120.1 . . ?
C47B C48B C49B 119.8(12) . . ?
C49B C48B H48B 120.1 . . ?
C0AA C49B H49B 119.9 . . ?
C48B C49B C0AA 120.2(12) . . ?
C48B C49B H49B 119.9 . . ?
C49A C50B H50B 120.6 . . ?
C45A C50B C49A 119.0(12) . . ?
C45A C50B H50B 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C6 C1 6.7(7) . . . . ?
Fe1 N1 C6 C5 -172.3(3) . . . . ?
Fe1 N1 C7 C8 175.3(4) . . . . ?
Fe1 N1 C7 C10 -3.2(6) . . . . ?
Fe1 N2 C10 C7 41.6(5) . . . . ?
Fe1 N2 C12 C13 40.9(4) . . . . ?
Fe1 N3 C13 C12 42.6(4) . . . . ?
Fe1 N3 C15 C16 41.8(5) . . . . ?
Fe1 N4 C16 C15 -7.1(5) . . . . ?
Fe1 N4 C16 C17 171.9(4) . . . . ?
Fe1 N4 C20 C19 -168.7(3) . . . . ?
Fe1 N4 C20 C21 10.5(7) . . . . ?
N1 C7 C8 C9 -1.9(8) . . . . ?
N1 C7 C10 N2 -26.2(7) . . . . ?
N2 C12 C13 N3 -59.3(5) . . . . ?
N3 C15 C16 N4 -23.5(6) . . . . ?
N3 C15 C16 C17 157.4(4) . . . . ?
N4 C16 C17 C18 -1.7(8) . . . . ?
N4 C20 C21 C22 -177.2(5) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C1 C6 N1 -177.6(5) . . . . ?
C2 C1 C6 C5 1.4(8) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C3 C4 C5 C9 179.6(5) . . . . ?
C4 C5 C6 N1 177.6(5) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C4 C5 C9 C8 -178.4(5) . . . . ?
C6 N1 C7 C8 1.1(7) . . . . ?
C6 N1 C7 C10 -177.4(4) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C6 C5 C9 C8 0.8(8) . . . . ?
C7 N1 C6 C1 179.7(5) . . . . ?
C7 N1 C6 C5 0.7(7) . . . . ?
C7 C8 C9 C5 0.9(8) . . . . ?
C8 C7 C10 N2 155.3(5) . . . . ?
C9 C5 C6 N1 -1.6(8) . . . . ?
C9 C5 C6 C1 179.3(5) . . . . ?
C10 N2 C12 C13 156.6(4) . . . . ?
C10 C7 C8 C9 176.5(5) . . . . ?
C11 N2 C10 C7 166.7(4) . . . . ?
C11 N2 C12 C13 -83.3(5) . . . . ?
C12 N2 C10 C7 -72.4(5) . . . . ?
C13 N3 C15 C16 -72.1(5) . . . . ?
C14 N3 C13 C12 -82.7(5) . . . . ?
C14 N3 C15 C16 167.1(4) . . . . ?
C15 N3 C13 C12 157.7(4) . . . . ?
C15 C16 C17 C18 177.4(5) . . . . ?
C16 N4 C20 C19 0.6(7) . . . . ?
C16 N4 C20 C21 179.8(5) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C17 C18 C19 C24 -178.5(5) . . . . ?
C18 C19 C20 N4 -1.1(7) . . . . ?
C18 C19 C20 C21 179.7(5) . . . . ?
C18 C19 C24 C23 179.1(5) . . . . ?
C19 C20 C21 C22 2.0(8) . . . . ?
C20 N4 C16 C15 -178.3(4) . . . . ?
C20 N4 C16 C17 0.7(7) . . . . ?
C20 C19 C24 C23 0.4(8) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C19 0.3(9) . . . . ?
C24 C19 C20 N4 177.6(4) . . . . ?
C24 C19 C20 C21 -1.6(7) . . . . ?
Fe3 N13 C58 C53 -10.3(7) . . . . ?
Fe3 N13 C58 C57 170.0(3) . . . . ?
Fe3 N13 C61 C60 -173.2(4) . . . . ?
Fe3 N13 C61 C62 6.1(5) . . . . ?
Fe3 N14 C62 C61 49.4(4) . . . . ?
Fe3 N14 C64 C65 39.8(4) . . . . ?
Fe3 N15 C65 C64 41.2(4) . . . . ?
Fe3 N15 C67 C68 48.9(4) . . . . ?
Fe3 N16 C68 C67 2.6(5) . . . . ?
Fe3 N16 C68 C69 -178.3(4) . . . . ?
Fe3 N16 C72 C71 177.9(3) . . . . ?
Fe3 N16 C72 C73 -1.9(7) . . . . ?
N13 C61 C62 N14 -37.8(6) . . . . ?
N14 C64 C65 N15 -56.1(5) . . . . ?
N15 C67 C68 N16 -35.1(6) . . . . ?
N15 C67 C68 C69 145.9(4) . . . . ?
N16 C68 C69 C70 0.0(8) . . . . ?
N16 C72 C73 C74 -179.6(4) . . . . ?
C53 C54 C55 C56 2.3(8) . . . . ?
C54 C53 C58 N13 178.8(5) . . . . ?
C54 C53 C58 C57 -1.5(8) . . . . ?
C54 C55 C56 C57 -1.1(8) . . . . ?
C55 C56 C57 C58 -1.4(8) . . . . ?
C55 C56 C57 C59 178.4(5) . . . . ?
C56 C57 C58 N13 -177.6(4) . . . . ?
C56 C57 C58 C53 2.7(7) . . . . ?
C56 C57 C59 C60 178.8(5) . . . . ?
C57 C59 C60 C61 -0.2(7) . . . . ?
C58 N13 C61 C60 0.4(7) . . . . ?
C58 N13 C61 C62 179.7(4) . . . . ?
C58 C53 C54 C55 -1.0(8) . . . . ?
C58 C57 C59 C60 -1.4(7) . . . . ?
C59 C57 C58 N13 2.5(7) . . . . ?
C59 C57 C58 C53 -177.1(5) . . . . ?
C59 C60 C61 N13 0.7(7) . . . . ?
C59 C60 C61 C62 -178.6(4) . . . . ?
C60 C61 C62 N14 141.5(4) . . . . ?
C61 N13 C58 C53 177.6(4) . . . . ?
C61 N13 C58 C57 -2.0(7) . . . . ?
C62 N14 C64 C65 155.1(4) . . . . ?
C63 N14 C62 C61 172.3(4) . . . . ?
C63 N14 C64 C65 -84.9(5) . . . . ?
C64 N14 C62 C61 -66.7(5) . . . . ?
C65 N15 C67 C68 -66.1(5) . . . . ?
C66 N15 C65 C64 -84.2(5) . . . . ?
C66 N15 C67 C68 171.9(4) . . . . ?
C67 N15 C65 C64 155.8(4) . . . . ?
C67 C68 C69 C70 179.0(4) . . . . ?
C68 N16 C72 C71 -0.3(7) . . . . ?
C68 N16 C72 C73 179.8(5) . . . . ?
C68 C69 C70 C71 -0.1(7) . . . . ?
C69 C70 C71 C72 0.0(7) . . . . ?
C69 C70 C71 C76 179.9(5) . . . . ?
C70 C71 C72 N16 0.2(7) . . . . ?
C70 C71 C72 C73 -179.9(5) . . . . ?
C70 C71 C76 C75 179.5(5) . . . . ?
C71 C72 C73 C74 0.6(7) . . . . ?
C72 N16 C68 C67 -178.8(4) . . . . ?
C72 N16 C68 C69 0.3(7) . . . . ?
C72 C71 C76 C75 -0.7(7) . . . . ?
C72 C73 C74 C75 -0.9(8) . . . . ?
C73 C74 C75 C76 0.4(8) . . . . ?
C74 C75 C76 C71 0.4(8) . . . . ?
C76 C71 C72 N16 -179.7(4) . . . . ?
C76 C71 C72 C73 0.2(7) . . . . ?
Fe2 N7 C32 C27 11.0(7) . . . . ?
Fe2 N7 C32 C31 -170.2(3) . . . . ?
Fe2 N7 C35 C34 173.3(4) . . . . ?
Fe2 N7 C35 C36 -6.2(6) . . . . ?
Fe2 N8 C36 C35 45.4(5) . . . . ?
Fe2 N8 C38 C39 44.4(5) . . . . ?
Fe2 N9 C39 C38 38.3(5) . . . . ?
Fe2 N9 C41 C42A 49.1(9) . . . . ?
Fe2 N9 C41 C42B 43.8(7) . . . . ?
Fe2 N10A C42A C41 4.3(18) . . . . ?
Fe2 N10A C42A C43A -177.8(11) . . . . ?
Fe2 N10A C46A C47A 1(2) . . . . ?
Fe2 N10A C46A C45A 179.6(14) . . . . ?
Fe2 N10B C42B C41 2.4(18) . . . . ?
Fe2 N10B C42B C43B -175.5(12) . . . . ?
Fe2 N10B C46B C45B 176.8(14) . . . . ?
Fe2 N10B C46B C47B -3(3) . . . . ?
N7 C35 C36 N8 -26.7(7) . . . . ?
N8 C38 C39 N9 -57.9(6) . . . . ?
N9 C41 C42A N10A -36.3(16) . . . . ?
N9 C41 C42A C43A 145.7(9) . . . . ?
N9 C41 C42B N10B -32.4(15) . . . . ?
N9 C41 C42B C43B 145.5(10) . . . . ?
N10A C42A C43A C44A -3(2) . . . . ?
N10A C46A C47A C48A -179.1(15) . . . . ?
N10A C46A C45A C44A 0(2) . . . . ?
N10A C46A C45A C50B 179.2(13) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C27 C32 N7 -178.3(5) . . . . ?
C28 C27 C32 C31 3.0(8) . . . . ?
C28 C29 C30 C31 1.9(9) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C29 C30 C31 C33 179.3(5) . . . . ?
C30 C31 C32 N7 179.1(5) . . . . ?
C30 C31 C32 C27 -2.1(7) . . . . ?
C30 C31 C33 C34 179.8(5) . . . . ?
C31 C33 C34 C35 1.8(8) . . . . ?
C32 N7 C35 C34 1.0(7) . . . . ?
C32 N7 C35 C36 -178.5(5) . . . . ?
C32 C27 C28 C29 -1.5(8) . . . . ?
C32 C31 C33 C34 -0.6(7) . . . . ?
C33 C31 C32 N7 -0.5(7) . . . . ?
C33 C31 C32 C27 178.3(5) . . . . ?
C33 C34 C35 N7 -2.1(8) . . . . ?
C33 C34 C35 C36 177.4(5) . . . . ?
C34 C35 C36 N8 153.8(4) . . . . ?
C35 N7 C32 C27 -178.4(5) . . . . ?
C35 N7 C32 C31 0.3(7) . . . . ?
C36 N8 C38 C39 158.2(4) . . . . ?
C37 N8 C36 C35 170.6(4) . . . . ?
C37 N8 C38 C39 -82.4(5) . . . . ?
C38 N8 C36 C35 -68.5(5) . . . . ?
C39 N9 C41 C42A -66.2(9) . . . . ?
C39 N9 C41 C42B -71.5(7) . . . . ?
C40 N9 C39 C38 -86.1(5) . . . . ?
C40 N9 C41 C42A 172.3(9) . . . . ?
C40 N9 C41 C42B 167.0(6) . . . . ?
C41 N9 C39 C38 153.2(5) . . . . ?
C41 C42A C43A C44A 174.7(11) . . . . ?
C41 C42B C43B C44B -179.6(10) . . . . ?
C42A N10A C46A C47A 179.9(15) . . . . ?
C42A N10A C46A C45A -1(2) . . . . ?
C42A C43A C44A C45A 2.0(16) . . . . ?
C43A C44A C45A C46A -0.4(19) . . . . ?
C43A C44A C45A C50B -179.7(12) . . . . ?
C44A C45A C50B C49A 179.9(12) . . . . ?
N10B C42B C43B C44B -2(2) . . . . ?
N10B C46B C47B C48B -178.6(17) . . . . ?
C42B N10B C46B C45B 0(3) . . . . ?
C42B N10B C46B C47B 179.5(18) . . . . ?
C42B C43B C44B C45B -0.3(17) . . . . ?
C43B C44B C45B C0AA -177.6(12) . . . . ?
C43B C44B C45B C46B 1.9(18) . . . . ?
C44B C45B C46B N10B -2(2) . . . . ?
C44B C45B C46B C47B 178.5(13) . . . . ?
C0AA C45B C46B N10B 177.9(15) . . . . ?
C0AA C45B C46B C47B -2(2) . . . . ?
C45B C0AA C49B C48B 0.7(16) . . . . ?
C45B C46B C47B C48B 1(2) . . . . ?
C46A N10A C42A C41 -175.2(14) . . . . ?
C46A N10A C42A C43A 3(2) . . . . ?
C46A C47A C48A C49A -0.8(18) . . . . ?
C46A C45A C50B C49A 0.6(18) . . . . ?
C47A C46A C45A C44A 179.0(13) . . . . ?
C47A C46A C45A C50B -2(2) . . . . ?
C47A C48A C49A C50B -0.3(17) . . . . ?
C48A C49A C50B C45A 0.3(17) . . . . ?
C45A C46A C47A C48A 2(2) . . . . ?
C46B N10B C42B C41 -180.0(15) . . . . ?
C46B N10B C42B C43B 2(3) . . . . ?
C46B C47B C48B C49B 0(2) . . . . ?
C47B C48B C49B C0AA -1.4(18) . . . . ?
C49B C0AA C45B C44B -179.5(11) . . . . ?
C49B C0AA C45B C46B 1.1(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_a
_database_code_depnum_ccdc_archive 'CCDC 1916635'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Fe N6 S2'
_chemical_formula_sum            'C30 H30 Fe N6 S2'
_chemical_formula_weight         594.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   36.267(3)
_cell_length_b                   8.7886(5)
_cell_length_c                   18.2623(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5820.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1492 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9292. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29295
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3095
_reflns_number_total             3321
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(16)
_refine_ls_extinction_coef       0.00180(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+4.3804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.991(16) 0.009(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C2(H2), C10(H10), C1(H1), C13(H13), C3(H3), C12(H12),
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 1.0000 0.19019(2) 0.02836(13) Uani 1 2 d S T P . .
S1 S 0.04900(3) 0.60142(11) 0.34308(6) 0.0776(3) Uani 1 1 d . . . . .
N1 N -0.05083(5) 0.8702(2) 0.18231(11) 0.0336(4) Uani 1 1 d . . . . .
N3 N 0.02336(6) 0.8427(3) 0.26033(11) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.03056(5) 0.8892(2) 0.09574(10) 0.0311(4) Uani 1 1 d . . . . .
C14 C 0.03359(7) 0.6378(3) -0.04415(14) 0.0412(6) Uani 1 1 d . . . . .
H14 H 0.0121 0.6905 -0.0597 0.049 Uiso 1 1 calc R . . . .
C15 C 0.03431(6) 0.7417(3) 0.29467(13) 0.0344(5) Uani 1 1 d . . . . .
C9 C 0.04344(7) 0.6393(3) 0.02952(13) 0.0358(5) Uani 1 1 d . . . . .
C4 C -0.11441(7) 0.8869(4) 0.15000(16) 0.0513(7) Uani 1 1 d . . . . .
H4 H -0.1338 0.9406 0.1265 0.062 Uiso 1 1 calc R . . . .
C2 C -0.09284(8) 0.6747(3) 0.21886(15) 0.0495(7) Uani 1 1 d . . . . .
H2 H -0.0970 0.5806 0.2431 0.059 Uiso 1 1 calc R . . . .
C7 C 0.02054(7) 0.9819(3) 0.03090(12) 0.0330(5) Uani 1 1 d . . . . .
H7A H 0.0269 0.9255 -0.0143 0.040 Uiso 1 1 calc R . . . .
H7B H 0.0348 1.0778 0.0313 0.040 Uiso 1 1 calc R . . . .
C10 C 0.07494(9) 0.5601(3) 0.05031(18) 0.0536(7) Uani 1 1 d . . . . .
H10 H 0.0822 0.5592 0.1003 0.064 Uiso 1 1 calc R . . . .
C1 C -0.05801(7) 0.7376(3) 0.21600(13) 0.0394(5) Uani 1 1 d . . . . .
H1 H -0.0383 0.6848 0.2389 0.047 Uiso 1 1 calc R . . . .
C5 C -0.07867(6) 0.9432(3) 0.14884(13) 0.0370(5) Uani 1 1 d . . . . .
C6 C 0.06991(7) 0.9053(3) 0.11407(13) 0.0375(5) Uani 1 1 d . . . . .
H6A H 0.0847 0.8938 0.0689 0.045 Uiso 1 1 calc R . . . .
H6B H 0.0771 0.8228 0.1481 0.045 Uiso 1 1 calc R . . . .
C13 C 0.05475(9) 0.5603(3) -0.09484(17) 0.0570(7) Uani 1 1 d . . . . .
H13 H 0.0479 0.5613 -0.1450 0.068 Uiso 1 1 calc R . . . .
C3 C -0.12131(8) 0.7514(3) 0.18590(18) 0.0570(7) Uani 1 1 d . . . . .
H3 H -0.1456 0.7116 0.1877 0.068 Uiso 1 1 calc R . . . .
C12 C 0.08559(9) 0.4819(4) -0.0731(2) 0.0669(9) Uani 1 1 d . . . . .
H12 H 0.0998 0.4275 -0.1081 0.080 Uiso 1 1 calc R . . . .
C11 C 0.09587(10) 0.4821(4) -0.0013(2) 0.0700(10) Uani 1 1 d . . . . .
H11 H 0.1174 0.4288 0.0136 0.084 Uiso 1 1 calc R . . . .
C8 C 0.02097(7) 0.7248(3) 0.08561(14) 0.0372(5) Uani 1 1 d . . . . .
H8A H -0.0053 0.7180 0.0715 0.045 Uiso 1 1 calc R . . . .
H8B H 0.0237 0.6727 0.1334 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1728(18) 2_575 ?
Fe1 N1 2.1728(18) . ?
Fe1 N3 2.067(2) . ?
Fe1 N3 2.067(2) 2_575 ?
Fe1 N2 2.2696(19) 2_575 ?
Fe1 N2 2.2696(19) . ?
S1 C15 1.608(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.344(3) . ?
N3 C15 1.157(3) . ?
N2 C7 1.482(3) . ?
N2 C6 1.473(3) . ?
N2 C8 1.498(3) . ?
C14 H14 0.9500 . ?
C14 C9 1.392(3) . ?
C14 C13 1.382(4) . ?
C9 C10 1.391(4) . ?
C9 C8 1.509(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(4) . ?
C2 C3 1.372(4) . ?
C7 C7 1.523(5) 2_575 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C1 H1 0.9500 . ?
C5 C6 1.509(4) 2_575 ?
C6 C5 1.509(4) 2_575 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.372(5) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.364(6) . ?
C11 H11 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.40(11) 2_575 . ?
N1 Fe1 N2 97.98(7) 2_575 2_575 ?
N1 Fe1 N2 76.14(7) . 2_575 ?
N1 Fe1 N2 97.97(7) . . ?
N1 Fe1 N2 76.15(7) 2_575 . ?
N3 Fe1 N1 92.15(8) . . ?
N3 Fe1 N1 92.15(8) 2_575 2_575 ?
N3 Fe1 N1 92.56(8) 2_575 . ?
N3 Fe1 N1 92.56(8) . 2_575 ?
N3 Fe1 N3 103.39(12) . 2_575 ?
N3 Fe1 N2 163.39(7) 2_575 . ?
N3 Fe1 N2 163.39(7) . 2_575 ?
N3 Fe1 N2 89.08(8) . . ?
N3 Fe1 N2 89.08(8) 2_575 2_575 ?
N2 Fe1 N2 81.08(9) . 2_575 ?
C1 N1 Fe1 126.14(17) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Fe1 114.62(15) . . ?
C15 N3 Fe1 171.9(2) . . ?
C7 N2 Fe1 104.59(13) . . ?
C7 N2 C8 111.98(18) . . ?
C6 N2 Fe1 105.04(13) . . ?
C6 N2 C7 111.50(17) . . ?
C6 N2 C8 110.22(18) . . ?
C8 N2 Fe1 113.22(14) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
N3 C15 S1 179.2(2) . . ?
C14 C9 C8 121.5(2) . . ?
C10 C9 C14 118.0(2) . . ?
C10 C9 C8 120.5(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.4(3) . . ?
N2 C7 C7 110.77(15) . 2_575 ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C7 C7 H7A 109.5 2_575 . ?
C7 C7 H7B 109.5 2_575 . ?
H7A C7 H7B 108.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 117.1(2) . 2_575 ?
C4 C5 C6 121.2(2) . 2_575 ?
N2 C6 C5 112.60(19) . 2_575 ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 2_575 . ?
C5 C6 H6B 109.1 2_575 . ?
H6A C6 H6B 107.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
N2 C8 C9 116.0(2) . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 168.42(19) . . . . ?
Fe1 N1 C5 C4 -169.2(2) . . . . ?
Fe1 N1 C5 C6 6.9(3) . . . 2_575 ?
Fe1 N2 C7 C7 -43.5(2) . . . 2_575 ?
Fe1 N2 C6 C5 -38.8(2) . . . 2_575 ?
Fe1 N2 C8 C9 -173.20(16) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
C14 C9 C8 N2 -87.0(3) . . . . ?
C14 C13 C12 C11 -1.0(5) . . . . ?
C9 C14 C13 C12 0.9(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C7 N2 C6 C5 74.0(2) . . . 2_575 ?
C7 N2 C8 C9 68.9(2) . . . . ?
C10 C9 C8 N2 92.7(3) . . . . ?
C1 N1 C5 C4 1.6(4) . . . . ?
C1 N1 C5 C6 177.7(2) . . . 2_575 ?
C1 C2 C3 C4 1.0(4) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C6 N2 C7 C7 -156.5(2) . . . 2_575 ?
C6 N2 C8 C9 -55.9(3) . . . . ?
C13 C14 C9 C10 -0.4(4) . . . . ?
C13 C14 C9 C8 179.3(2) . . . . ?
C13 C12 C11 C10 0.8(6) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C6 -176.6(3) . . . 2_575 ?
C3 C2 C1 N1 -0.1(4) . . . . ?
C8 N2 C7 C7 79.5(2) . . . 2_575 ?
C8 N2 C6 C5 -161.03(19) . . . 2_575 ?
C8 C9 C10 C11 -179.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.991(16)
2 0.009(16)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1916634'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 B2 Fe N6'
_chemical_formula_sum            'C30 H36 B2 Fe N6'
_chemical_formula_weight         558.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.0702(8)
_cell_length_b                   17.6164(14)
_cell_length_c                   17.5397(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.001(3)
_cell_angle_gamma                90
_cell_volume                     2791.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.9258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15565
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2808
_reflns_number_total             3204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+5.5779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
2.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.37144(2) 0.7500 0.01007(10) Uani 1 2 d S T P . .
N1 N 0.58687(15) 0.37194(8) 0.64938(8) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.37262(15) 0.45654(8) 0.69724(8) 0.0115(3) Uani 1 1 d . . . . .
N3 N 0.35413(16) 0.29788(8) 0.70837(8) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.71384(19) 0.33902(10) 0.63140(10) 0.0146(3) Uani 1 1 d . . . . .
H1 H 0.7780 0.3176 0.6714 0.017 Uiso 1 1 calc R . . . .
C2 C 0.7548(2) 0.33510(10) 0.55734(10) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.8456 0.3120 0.5472 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6615(2) 0.36534(10) 0.49804(10) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.6862 0.3622 0.4466 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5314(2) 0.40024(10) 0.51566(10) 0.0169(4) Uani 1 1 d . . . . .
H4 H 0.4661 0.4220 0.4763 0.020 Uiso 1 1 calc R . . . .
C5 C 0.49776(19) 0.40297(9) 0.59133(10) 0.0126(3) Uani 1 1 d . . . . .
C6 C 0.35636(19) 0.43726(10) 0.61410(9) 0.0132(3) Uani 1 1 d . . . . .
H6A H 0.3328 0.4837 0.5836 0.016 Uiso 1 1 calc R . . . .
H6B H 0.2740 0.4008 0.6036 0.016 Uiso 1 1 calc R . . . .
C7 C 0.46538(19) 0.52655(9) 0.70928(9) 0.0127(3) Uani 1 1 d . . . . .
H7A H 0.4032 0.5723 0.6998 0.015 Uiso 1 1 calc R . . . .
H7B H 0.5435 0.5271 0.6732 0.015 Uiso 1 1 calc R . . . .
C8 C 0.22173(18) 0.46792(10) 0.72561(10) 0.0132(3) Uani 1 1 d . . . . .
H8A H 0.2348 0.4883 0.7784 0.016 Uiso 1 1 calc R . . . .
H8B H 0.1727 0.4179 0.7279 0.016 Uiso 1 1 calc R . . . .
C9 C 0.12046(18) 0.52076(10) 0.67730(10) 0.0139(3) Uani 1 1 d . . . . .
C10 C 0.0157(2) 0.49111(11) 0.62224(10) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.0079 0.4377 0.6158 0.023 Uiso 1 1 calc R . . . .
C11 C -0.0773(2) 0.53850(13) 0.57675(12) 0.0286(5) Uani 1 1 d . . . . .
H11 H -0.1492 0.5174 0.5401 0.034 Uiso 1 1 calc R . . . .
C12 C -0.0654(2) 0.61671(13) 0.58480(12) 0.0318(5) Uani 1 1 d . . . . .
H12 H -0.1266 0.6494 0.5527 0.038 Uiso 1 1 calc R . . . .
C13 C 0.0370(2) 0.64685(11) 0.64028(13) 0.0290(5) Uani 1 1 d . . . . .
H13 H 0.0449 0.7003 0.6462 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1277(2) 0.59960(11) 0.68703(11) 0.0202(4) Uani 1 1 d . . . . .
H14 H 0.1950 0.6208 0.7258 0.024 Uiso 1 1 calc R . . . .
C15 C 0.2550(2) 0.26438(10) 0.68010(10) 0.0157(4) Uani 1 1 d . . . . .
B1 B 0.1145(3) 0.22328(14) 0.63833(14) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.1073 0.2356 0.5836 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.0250 0.2407 0.6606 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.1246 0.1682 0.6450 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9944(14) 2_656 ?
Fe1 N1 1.9944(14) . ?
Fe1 N2 2.0621(14) 2_656 ?
Fe1 N2 2.0620(14) . ?
Fe1 N3 1.9479(15) 2_656 ?
Fe1 N3 1.9480(15) . ?
N1 C1 1.351(2) . ?
N1 C5 1.358(2) . ?
N2 C6 1.492(2) . ?
N2 C7 1.497(2) . ?
N2 C8 1.510(2) . ?
N3 C15 1.151(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.503(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.509(3) 2_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.400(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C15 B1 1.588(3) . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 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
N1 Fe1 N1 179.50(8) 2_656 . ?
N1 Fe1 N2 98.32(6) . 2_656 ?
N1 Fe1 N2 81.31(6) . . ?
N1 Fe1 N2 81.31(6) 2_656 2_656 ?
N1 Fe1 N2 98.33(6) 2_656 . ?
N2 Fe1 N2 86.73(8) . 2_656 ?
N3 Fe1 N1 91.54(6) . 2_656 ?
N3 Fe1 N1 88.80(6) 2_656 2_656 ?
N3 Fe1 N1 88.80(6) . . ?
N3 Fe1 N1 91.53(6) 2_656 . ?
N3 Fe1 N2 170.94(6) 2_656 . ?
N3 Fe1 N2 88.84(6) 2_656 2_656 ?
N3 Fe1 N2 170.94(6) . 2_656 ?
N3 Fe1 N2 88.84(6) . . ?
N3 Fe1 N3 96.60(8) 2_656 . ?
C1 N1 Fe1 127.97(12) . . ?
C1 N1 C5 117.47(15) . . ?
C5 N1 Fe1 114.20(11) . . ?
C6 N2 Fe1 106.07(10) . . ?
C6 N2 C7 109.38(13) . . ?
C6 N2 C8 109.70(13) . . ?
C7 N2 Fe1 104.45(10) . . ?
C7 N2 C8 111.01(13) . . ?
C8 N2 Fe1 115.92(10) . . ?
C15 N3 Fe1 169.15(14) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.00(17) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.25(17) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.48(16) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.32(17) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.46(16) . . ?
N1 C5 C6 115.36(14) . . ?
C4 C5 C6 122.12(16) . . ?
N2 C6 C5 109.71(13) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C7 108.41(11) . 2_656 ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C7 C7 H7A 110.0 2_656 . ?
C7 C7 H7B 110.0 2_656 . ?
H7A C7 H7B 108.4 . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N2 C8 C9 114.85(13) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 120.02(16) . . ?
C10 C9 C14 118.51(17) . . ?
C14 C9 C8 121.46(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.03(18) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.46(19) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.65(19) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.27(19) . . ?
C13 C14 H14 119.9 . . ?
N3 C15 B1 176.16(19) . . ?
C15 B1 H1A 109.5 . . ?
C15 B1 H1B 109.5 . . ?
C15 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 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
Fe1 N1 C1 C2 171.89(13) . . . . ?
Fe1 N1 C5 C4 -172.15(14) . . . . ?
Fe1 N1 C5 C6 5.03(18) . . . . ?
Fe1 N2 C6 C5 -36.83(15) . . . . ?
Fe1 N2 C7 C7 -42.81(16) . . . 2_656 ?
Fe1 N2 C8 C9 -169.80(11) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
N1 C5 C6 N2 22.3(2) . . . . ?
N2 C8 C9 C10 96.88(19) . . . . ?
N2 C8 C9 C14 -83.9(2) . . . . ?
C1 N1 C5 C4 1.5(2) . . . . ?
C1 N1 C5 C6 178.67(15) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 N1 -0.7(3) . . . . ?
C3 C4 C5 C6 -177.71(16) . . . . ?
C4 C5 C6 N2 -160.52(16) . . . . ?
C5 N1 C1 C2 -0.7(2) . . . . ?
C6 N2 C7 C7 -155.99(15) . . . 2_656 ?
C6 N2 C8 C9 -49.73(18) . . . . ?
C7 N2 C6 C5 75.30(16) . . . . ?
C7 N2 C8 C9 71.26(18) . . . . ?
C8 N2 C6 C5 -162.73(13) . . . . ?
C8 N2 C7 C7 82.82(18) . . . 2_656 ?
C8 C9 C10 C11 -179.34(17) . . . . ?
C8 C9 C14 C13 177.86(16) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C9 C14 C13 -3.0(3) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C9 2.0(3) . . . . ?
C14 C9 C10 C11 1.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_b
_database_code_depnum_ccdc_archive 'CCDC 1916637'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 B2 Fe N6'
_chemical_formula_sum            'C30 H36 B2 Fe N6'
_chemical_formula_weight         558.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.1122(10)
_cell_length_b                   18.0717(16)
_cell_length_c                   18.0770(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.971(4)
_cell_angle_gamma                90
_cell_volume                     2969.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.789
_cell_measurement_theta_min      2.508
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0608 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2662
_reflns_number_total             3422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+2.4288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C13(H13), C12(H12), C11(H11),
 C10(H10)
2.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.35734(2) 0.7500 0.03087(12) Uani 1 2 d S T P . .
N1 N 0.59167(17) 0.36663(8) 0.64205(8) 0.0357(4) Uani 1 1 d . . . . .
N2 N 0.37345(16) 0.45222(8) 0.69427(8) 0.0318(3) Uani 1 1 d . . . . .
N3 N 0.3329(2) 0.28467(9) 0.71033(10) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.7166(2) 0.33535(11) 0.62133(11) 0.0406(5) Uani 1 1 d . . . . .
H1 H 0.7790 0.3125 0.6573 0.049 Uiso 1 1 calc R . . . .
C2 C 0.7556(2) 0.33581(12) 0.54951(12) 0.0477(5) Uani 1 1 d . . . . .
H2 H 0.8433 0.3141 0.5372 0.057 Uiso 1 1 calc R . . . .
C3 C 0.6635(3) 0.36873(12) 0.49590(12) 0.0531(6) Uani 1 1 d . . . . .
H3 H 0.6865 0.3686 0.4466 0.064 Uiso 1 1 calc R . . . .
C4 C 0.5361(2) 0.40198(11) 0.51648(11) 0.0452(5) Uani 1 1 d . . . . .
H4 H 0.4726 0.4251 0.4812 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5041(2) 0.40048(10) 0.59004(10) 0.0344(4) Uani 1 1 d . . . . .
C6 C 0.3630(2) 0.43395(11) 0.61432(10) 0.0369(4) Uani 1 1 d . . . . .
H6A H 0.3408 0.4786 0.5859 0.044 Uiso 1 1 calc R . . . .
H6B H 0.2829 0.3993 0.6040 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4693(2) 0.51762(10) 0.70992(10) 0.0353(4) Uani 1 1 d . . . . .
H7A H 0.4129 0.5625 0.6999 0.042 Uiso 1 1 calc R . . . .
H7B H 0.5497 0.5170 0.6775 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2225(2) 0.46325(11) 0.72085(11) 0.0370(4) Uani 1 1 d . . . . .
H8A H 0.2329 0.4807 0.7717 0.044 Uiso 1 1 calc R . . . .
H8B H 0.1736 0.4156 0.7211 0.044 Uiso 1 1 calc R . . . .
C9 C 0.1247(2) 0.51644(11) 0.67622(11) 0.0367(4) Uani 1 1 d . . . . .
C14 C 0.0227(2) 0.49011(13) 0.62219(13) 0.0536(6) Uani 1 1 d . . . . .
H14 H 0.0151 0.4395 0.6135 0.064 Uiso 1 1 calc R . . . .
C13 C -0.0677(3) 0.53842(18) 0.58115(15) 0.0747(8) Uani 1 1 d . . . . .
H13 H -0.1369 0.5200 0.5456 0.090 Uiso 1 1 calc R . . . .
C12 C -0.0561(3) 0.61334(18) 0.59236(17) 0.0786(9) Uani 1 1 d . . . . .
H12 H -0.1157 0.6457 0.5638 0.094 Uiso 1 1 calc R . . . .
C11 C 0.0441(3) 0.64012(14) 0.64606(18) 0.0699(8) Uani 1 1 d . . . . .
H11 H 0.0522 0.6909 0.6538 0.084 Uiso 1 1 calc R . . . .
C10 C 0.1328(2) 0.59249(12) 0.68850(13) 0.0498(5) Uani 1 1 d . . . . .
H10 H 0.1984 0.6112 0.7256 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2345(2) 0.25650(11) 0.68018(12) 0.0453(5) Uani 1 1 d . . . . .
B1 B 0.0992(4) 0.2195(2) 0.6356(2) 0.0955(13) Uani 1 1 d . . . . .
H1A H 0.0905 0.2389 0.5860 0.143 Uiso 1 1 calc GR . . . .
H1B H 0.0110 0.2301 0.6597 0.143 Uiso 1 1 calc GR . . . .
H1C H 0.1136 0.1669 0.6338 0.143 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1817(15) 2_656 ?
Fe1 N1 2.1818(15) . ?
Fe1 N2 2.2635(15) 2_656 ?
Fe1 N2 2.2635(15) . ?
Fe1 N3 2.0991(18) 2_656 ?
Fe1 N3 2.0990(18) . ?
N1 C1 1.347(2) . ?
N1 C5 1.338(2) . ?
N2 C6 1.479(2) . ?
N2 C7 1.485(2) . ?
N2 C8 1.501(2) . ?
N3 C15 1.137(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 C6 1.513(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.517(4) 2_656 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(3) . ?
C9 C14 1.385(3) . ?
C9 C10 1.393(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(3) . ?
C10 H10 0.9300 . ?
C15 B1 1.575(4) . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 171.17(8) 2_656 . ?
N1 Fe1 N2 97.18(5) 2_656 . ?
N1 Fe1 N2 76.02(5) . . ?
N1 Fe1 N2 97.18(5) . 2_656 ?
N1 Fe1 N2 76.02(5) 2_656 2_656 ?
N2 Fe1 N2 81.52(8) 2_656 . ?
N3 Fe1 N1 92.30(6) 2_656 . ?
N3 Fe1 N1 93.22(6) 2_656 2_656 ?
N3 Fe1 N1 92.30(6) . 2_656 ?
N3 Fe1 N1 93.22(6) . . ?
N3 Fe1 N2 163.97(6) . 2_656 ?
N3 Fe1 N2 89.24(6) 2_656 2_656 ?
N3 Fe1 N2 89.24(6) . . ?
N3 Fe1 N2 163.97(6) 2_656 . ?
N3 Fe1 N3 102.53(9) . 2_656 ?
C1 N1 Fe1 126.84(13) . . ?
C5 N1 Fe1 114.63(12) . . ?
C5 N1 C1 118.09(16) . . ?
C6 N2 Fe1 105.20(10) . . ?
C6 N2 C7 111.17(14) . . ?
C6 N2 C8 110.12(14) . . ?
C7 N2 Fe1 104.09(10) . . ?
C7 N2 C8 111.89(14) . . ?
C8 N2 Fe1 114.07(11) . . ?
C15 N3 Fe1 166.73(18) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.74(19) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.05(19) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.86(19) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.98(17) . . ?
N1 C5 C6 117.15(16) . . ?
C4 C5 C6 120.79(17) . . ?
N2 C6 C5 111.97(15) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C7 110.82(12) . 2_656 ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C7 C7 H7A 109.5 2_656 . ?
C7 C7 H7B 109.5 2_656 . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
N2 C8 C9 115.75(15) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C14 C9 C8 120.10(18) . . ?
C14 C9 C10 118.5(2) . . ?
C10 C9 C8 121.40(19) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
N3 C15 B1 177.7(3) . . ?
C15 B1 H1A 109.5 . . ?
C15 B1 H1B 109.5 . . ?
C15 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 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
Fe1 N1 C1 C2 170.88(15) . . . . ?
Fe1 N1 C5 C4 -170.92(15) . . . . ?
Fe1 N1 C5 C6 5.9(2) . . . . ?
Fe1 N2 C6 C5 -39.69(17) . . . . ?
Fe1 N2 C7 C7 -43.76(18) . . . 2_656 ?
Fe1 N2 C8 C9 -169.54(13) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
N1 C5 C6 N2 24.6(2) . . . . ?
N2 C8 C9 C14 97.0(2) . . . . ?
N2 C8 C9 C10 -83.7(2) . . . . ?
C1 N1 C5 C4 2.1(3) . . . . ?
C1 N1 C5 C6 178.88(17) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C4 C5 C6 -177.85(19) . . . . ?
C4 C5 C6 N2 -158.49(17) . . . . ?
C5 N1 C1 C2 -1.1(3) . . . . ?
C6 N2 C7 C7 -156.53(16) . . . 2_656 ?
C6 N2 C8 C9 -51.5(2) . . . . ?
C7 N2 C6 C5 72.38(19) . . . . ?
C7 N2 C8 C9 72.6(2) . . . . ?
C8 N2 C6 C5 -163.03(15) . . . . ?
C8 N2 C7 C7 79.89(19) . . . 2_656 ?
C8 C9 C14 C13 179.8(2) . . . . ?
C8 C9 C10 C11 178.79(19) . . . . ?
C9 C14 C13 C12 1.1(4) . . . . ?
C14 C9 C10 C11 -2.0(3) . . . . ?
C14 C13 C12 C11 -1.4(4) . . . . ?
C13 C12 C11 C10 0.0(4) . . . . ?
C12 C11 C10 C9 1.7(4) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1916639'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Fe N6 Se2'
_chemical_formula_sum            'C30 H30 Fe N6 Se2'
_chemical_formula_weight         688.37
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.1025(6)
_cell_length_b                   17.8172(13)
_cell_length_c                   17.8861(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.747(3)
_cell_angle_gamma                90
_cell_volume                     2897.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8869.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2981
_reflns_number_total             3326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+7.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C14(H14), C4(H4), C3(H3), C13(H13), C10(H10), C12(H12),
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.07824(2) 0.21473(2) 0.12814(2) 0.04160(9) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.35235(2) 0.2500 0.01226(8) Uani 1 2 d S T P . .
N1 N 0.40536(15) 0.36244(8) 0.35965(8) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.62521(15) 0.44895(8) 0.30540(8) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.33163(16) 0.28096(8) 0.21174(9) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.49089(18) 0.39846(9) 0.41138(9) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.27742(19) 0.33268(10) 0.38044(10) 0.0167(3) Uani 1 1 d . . . . .
H1 H 0.2167 0.3071 0.3440 0.020 Uiso 1 1 calc R . . . .
C7 C 0.52996(18) 0.51539(9) 0.29044(9) 0.0150(3) Uani 1 1 d . . . . .
H7A H 0.5874 0.5618 0.3005 0.018 Uiso 1 1 calc R . . . .
H7B H 0.4472 0.5147 0.3244 0.018 Uiso 1 1 calc R . . . .
C8 C 0.77628(18) 0.45990(10) 0.27740(9) 0.0154(3) Uani 1 1 d . . . . .
H8A H 0.7665 0.4774 0.2248 0.018 Uiso 1 1 calc R . . . .
H8B H 0.8266 0.4106 0.2775 0.018 Uiso 1 1 calc R . . . .
C2 C 0.23104(19) 0.33787(10) 0.45286(10) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.1394 0.3172 0.4657 0.022 Uiso 1 1 calc R . . . .
C9 C 0.87267(18) 0.51486(10) 0.32161(9) 0.0151(3) Uani 1 1 d . . . . .
C14 C 0.8643(2) 0.59190(10) 0.30788(10) 0.0199(4) Uani 1 1 d . . . . .
H14 H 0.7981 0.6104 0.2695 0.024 Uiso 1 1 calc R . . . .
C6 C 0.63423(18) 0.42990(10) 0.38588(9) 0.0156(3) Uani 1 1 d . . . . .
H6A H 0.6600 0.4755 0.4153 0.019 Uiso 1 1 calc R . . . .
H6B H 0.7134 0.3925 0.3955 0.019 Uiso 1 1 calc R . . . .
C4 C 0.45242(19) 0.40459(10) 0.48523(10) 0.0174(3) Uani 1 1 d . . . . .
H4 H 0.5156 0.4296 0.5210 0.021 Uiso 1 1 calc R . . . .
C15 C 0.23113(19) 0.25439(10) 0.17998(10) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.3208(2) 0.37386(10) 0.50628(10) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.2926 0.3774 0.5566 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9519(2) 0.64159(11) 0.34981(12) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.9439 0.6940 0.3406 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9735(2) 0.48906(11) 0.37689(11) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.9814 0.4367 0.3866 0.026 Uiso 1 1 calc R . . . .
C12 C 1.0508(2) 0.61536(13) 0.40494(12) 0.0308(5) Uani 1 1 d . . . . .
H12 H 1.1102 0.6496 0.4337 0.037 Uiso 1 1 calc R . . . .
C11 C 1.0626(2) 0.53880(13) 0.41788(11) 0.0298(5) Uani 1 1 d . . . . .
H11 H 1.1318 0.5204 0.4549 0.036 Uiso 1 1 calc R . . . .


_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
Se1 C15 1.7811(18) . ?
Fe1 N1 2.1869(14) 2_655 ?
Fe1 N1 2.1868(14) . ?
Fe1 N2 2.2660(14) 2_655 ?
Fe1 N2 2.2659(14) . ?
Fe1 N3 2.0820(15) 2_655 ?
Fe1 N3 2.0820(15) . ?
N1 C5 1.344(2) . ?
N1 C1 1.348(2) . ?
N2 C7 1.484(2) . ?
N2 C8 1.499(2) . ?
N2 C6 1.477(2) . ?
N3 C15 1.155(2) . ?
C5 C6 1.510(2) . ?
C5 C4 1.387(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(2) . ?
C7 C7 1.521(3) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C9 C14 1.396(2) . ?
C9 C10 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 170.57(8) . 2_655 ?
N1 Fe1 N2 96.79(5) . 2_655 ?
N1 Fe1 N2 75.93(5) 2_655 2_655 ?
N1 Fe1 N2 96.79(5) 2_655 . ?
N1 Fe1 N2 75.93(5) . . ?
N2 Fe1 N2 81.16(7) . 2_655 ?
N3 Fe1 N1 91.69(6) 2_655 2_655 ?
N3 Fe1 N1 94.06(6) . 2_655 ?
N3 Fe1 N1 91.69(6) . . ?
N3 Fe1 N1 94.06(6) 2_655 . ?
N3 Fe1 N2 162.68(5) . . ?
N3 Fe1 N2 88.48(6) 2_655 . ?
N3 Fe1 N2 162.68(5) 2_655 2_655 ?
N3 Fe1 N2 88.48(5) . 2_655 ?
N3 Fe1 N3 104.68(8) . 2_655 ?
C5 N1 Fe1 114.63(11) . . ?
C5 N1 C1 118.53(14) . . ?
C1 N1 Fe1 126.70(12) . . ?
C7 N2 Fe1 104.46(10) . . ?
C7 N2 C8 111.92(13) . . ?
C8 N2 Fe1 113.77(10) . . ?
C6 N2 Fe1 104.77(10) . . ?
C6 N2 C7 111.33(13) . . ?
C6 N2 C8 110.27(13) . . ?
C15 N3 Fe1 164.87(15) . . ?
N1 C5 C6 116.72(14) . . ?
N1 C5 C4 121.95(15) . . ?
C4 C5 C6 121.30(15) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.54(16) . . ?
C2 C1 H1 118.7 . . ?
N2 C7 C7 110.56(11) . 2_655 ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C7 C7 H7A 109.5 2_655 . ?
C7 C7 H7B 109.5 2_655 . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
N2 C8 C9 115.35(13) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.70(16) . . ?
C3 C2 H2 120.7 . . ?
C14 C9 C8 121.28(16) . . ?
C10 C9 C8 120.19(16) . . ?
C10 C9 C14 118.52(17) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.48(18) . . ?
C13 C14 H14 119.8 . . ?
N2 C6 C5 111.77(13) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.25(16) . . ?
C3 C4 H4 120.4 . . ?
N3 C15 Se1 178.06(17) . . ?
C2 C3 C4 119.01(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.46(19) . . ?
C12 C13 H13 119.8 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.82(18) . . ?
C11 C10 H10 119.6 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.56(19) . . ?
C11 C12 H12 120.2 . . ?
C10 C11 C12 120.12(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?

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
Fe1 N1 C5 C6 3.06(19) . . . . ?
Fe1 N1 C5 C4 -174.92(13) . . . . ?
Fe1 N1 C1 C2 175.56(13) . . . . ?
Fe1 N2 C7 C7 -43.89(16) . . . 2_655 ?
Fe1 N2 C8 C9 -170.14(11) . . . . ?
Fe1 N2 C6 C5 -41.95(15) . . . . ?
N1 C5 C6 N2 28.1(2) . . . . ?
N1 C5 C4 C3 -1.1(3) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
N2 C8 C9 C14 -84.2(2) . . . . ?
N2 C8 C9 C10 96.50(19) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C1 N1 C5 C6 179.11(15) . . . . ?
C1 N1 C5 C4 1.1(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C7 N2 C8 C9 71.73(18) . . . . ?
C7 N2 C6 C5 70.39(17) . . . . ?
C8 N2 C7 C7 79.66(18) . . . 2_655 ?
C8 N2 C6 C5 -164.76(13) . . . . ?
C8 C9 C14 C13 178.97(16) . . . . ?
C8 C9 C10 C11 -179.98(17) . . . . ?
C9 C14 C13 C12 1.2(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C6 N2 C7 C7 -156.42(15) . . . 2_655 ?
C6 N2 C8 C9 -52.78(19) . . . . ?
C6 C5 C4 C3 -179.00(16) . . . . ?
C4 C5 C6 N2 -153.86(16) . . . . ?
C13 C12 C11 C10 -1.4(3) . . . . ?
C10 C9 C14 C13 -1.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1916636'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H13 Fe0.5 N3 Se)'
_chemical_formula_sum            'C26 H26 Fe N6 Se2'
_chemical_formula_weight         636.30
_chemical_absolute_configuration unk
_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'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           30
_space_group_name_H-M_alt        'P n c 2'
_space_group_name_Hall           'P 2 -2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   18.954(2)
_cell_length_b                   15.8604(19)
_cell_length_c                   8.7328(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2625.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.012
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.6448.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         1.074
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3514
_reflns_number_total             5319
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+30.7685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(4) 0.06(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C18, C17, C16, C15, C14, N4, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim C22 \\sim C21 \\sim
C20 \\sim N4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: Se2A(0.75) Se2B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C8(H8), C18(H18), C7(H7), C5(H5), C4(H4), C15(H15), C20(H20),
 C17(H17), C21(H21), C16(H16)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.68954(7) 0.57814(9) 0.3995(2) 0.0303(4) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.7749(4) 0.0270(7) Uani 1 2 d S T P . .
Fe2 Fe 1.0000 0.5000 0.2636(6) 0.0427(10) Uani 1 2 d S T P . .
Se2A Se 0.82268(12) 0.3709(2) -0.1065(4) 0.0508(7) Uani 0.75 1 d . . . . .
N3 N 0.5740(7) 0.5329(9) 0.6132(16) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.6206(8) 0.5493(9) 0.5272(16) 0.016(3) Uani 1 1 d . U . . .
C10 C 0.5920(10) 0.6257(13) 0.936(2) 0.047(5) Uani 1 1 d . . . . .
H10A H 0.6275 0.6256 0.8532 0.056 Uiso 1 1 calc R . . . .
H10B H 0.6145 0.6498 1.0289 0.056 Uiso 1 1 calc R . . . .
N1 N 0.4765(7) 0.6429(9) 0.8159(14) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.3062(10) 0.7041(13) 0.652(2) 0.035(5) Uani 1 1 d . . . . .
H3 H 0.2701 0.6797 0.5916 0.042 Uiso 1 1 calc R . . . .
N6 N 0.9299(9) 0.4467(15) 0.103(2) 0.075(7) Uani 1 1 d . . . . .
N2 N 0.5701(7) 0.5396(11) 0.9680(15) 0.036(4) Uani 1 1 d . . . . .
C2 C 0.3610(9) 0.6578(11) 0.6918(18) 0.034(4) Uani 1 1 d . . . . .
H2 H 0.3618 0.5999 0.6643 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4200(8) 0.6925(10) 0.776(2) 0.028(4) Uani 1 1 d . . . . .
C8 C 0.5311(10) 0.7649(11) 0.937(2) 0.041(5) Uani 1 1 d . . . . .
H8 H 0.5700 0.7870 0.9929 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8123(12) 0.7912(14) 0.179(2) 0.051(4) Uani 1 1 d . U . . .
H18 H 0.8014 0.8496 0.1827 0.061 Uiso 1 1 calc R . . . .
C7 C 0.4749(9) 0.8140(10) 0.902(3) 0.041(4) Uani 1 1 d . U . . .
H7 H 0.4744 0.8715 0.9322 0.049 Uiso 1 1 calc R . . . .
N4 N 0.9568(9) 0.6346(11) 0.297(2) 0.058(4) Uani 1 1 d . U . . .
C5 C 0.3559(9) 0.8258(10) 0.775(2) 0.036(4) Uani 1 1 d . U . . .
H5 H 0.3549 0.8841 0.7989 0.043 Uiso 1 1 calc R . . . .
N5 N 1.0612(8) 0.5510(10) 0.4602(19) 0.047(4) Uani 1 1 d . . . . .
C4 C 0.2997(13) 0.7920(17) 0.700(3) 0.060(7) Uani 1 1 d . . . . .
H4 H 0.2583 0.8240 0.6800 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4146(9) 0.7793(11) 0.8167(18) 0.032(4) Uani 1 1 d . . . . .
C9 C 0.5300(8) 0.6804(12) 0.890(3) 0.047(5) Uani 1 1 d . . . . .
C15 C 0.8439(12) 0.6163(17) 0.154(3) 0.072(6) Uani 1 1 d . U . . .
H15 H 0.8542 0.5580 0.1436 0.087 Uiso 1 1 calc R . . . .
C19 C 0.8767(14) 0.7525(16) 0.250(3) 0.073(5) Uani 1 1 d . U . . .
C12 C 0.6326(9) 0.4863(15) 0.988(2) 0.052(6) Uani 1 1 d . . . . .
H12A H 0.6179 0.4292 1.0162 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.6624 0.5098 1.0694 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.6593 0.4844 0.8921 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.5228(9) 0.5372(13) 1.1083(18) 0.039(5) Uani 1 1 d . . . . .
H11A H 0.5524 0.5369 1.2017 0.047 Uiso 1 1 calc R . . . .
H11B H 0.4932 0.5887 1.1107 0.047 Uiso 1 1 calc R . . . .
C25 C 1.1327(10) 0.5115(16) 0.481(2) 0.063(7) Uani 1 1 d . . . . .
H25A H 1.1285 0.4500 0.4742 0.095 Uiso 1 1 calc GR . . . .
H25B H 1.1515 0.5268 0.5822 0.095 Uiso 1 1 calc GR . . . .
H25C H 1.1648 0.5318 0.4014 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.9231(13) 0.8012(15) 0.333(2) 0.066(5) Uani 1 1 d . U . . .
H20 H 0.9121 0.8592 0.3458 0.079 Uiso 1 1 calc R . . . .
C22 C 1.0028(13) 0.6822(13) 0.368(3) 0.067(5) Uani 1 1 d . U . . .
C14 C 0.8894(13) 0.6705(13) 0.235(3) 0.061(5) Uani 1 1 d . U . . .
C26 C 0.8895(11) 0.417(2) 0.017(3) 0.072(8) Uani 1 1 d . . . . .
C24 C 1.0183(12) 0.5424(13) 0.598(3) 0.056(6) Uani 1 1 d . . . . .
H24A H 0.9827 0.5881 0.6012 0.067 Uiso 1 1 calc R . . . .
H24B H 1.0486 0.5474 0.6896 0.067 Uiso 1 1 calc R . . . .
C23 C 1.0711(11) 0.6416(12) 0.431(4) 0.078(10) Uani 1 1 d . . . . .
H23A H 1.1098 0.6495 0.3566 0.094 Uiso 1 1 calc R . . . .
H23B H 1.0848 0.6700 0.5278 0.094 Uiso 1 1 calc R . . . .
C17 C 0.7716(16) 0.7323(16) 0.110(3) 0.080(7) Uani 1 1 d . U . . .
H17 H 0.7283 0.7533 0.0708 0.096 Uiso 1 1 calc R . . . .
C21 C 0.9882(13) 0.7693(15) 0.401(4) 0.086(6) Uani 1 1 d . U . . .
H21 H 1.0183 0.8032 0.4628 0.103 Uiso 1 1 calc R . . . .
C16 C 0.7813(14) 0.6522(16) 0.087(3) 0.077(6) Uani 1 1 d . U . . .
H16 H 0.7488 0.6191 0.0303 0.093 Uiso 1 1 calc R . . . .
Se2B Se 0.8219(3) 0.4422(6) -0.1031(15) 0.0471(18) Uani 0.25 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C13 1.778(15) . ?
Fe1 N3 2.058(15) . ?
Fe1 N3 2.058(15) 2_665 ?
Fe1 N1 2.338(14) 2_665 ?
Fe1 N1 2.338(14) . ?
Fe1 N2 2.236(13) 2_665 ?
Fe1 N2 2.236(13) . ?
Fe2 N6 2.11(2) 2_765 ?
Fe2 N6 2.11(2) . ?
Fe2 N4 2.305(16) 2_765 ?
Fe2 N4 2.305(16) . ?
Fe2 N5 2.225(16) . ?
Fe2 N5 2.225(16) 2_765 ?
Se2A C26 1.82(3) . ?
Se2A Se2B 1.131(9) . ?
N3 C13 1.188(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.45(2) . ?
C10 C9 1.52(3) . ?
N1 C1 1.37(2) . ?
N1 C9 1.34(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.32(2) . ?
C3 C4 1.46(3) . ?
N6 C26 1.17(3) . ?
N2 C12 1.47(2) . ?
N2 C11 1.52(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.44(2) . ?
C1 C6 1.43(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.36(2) . ?
C8 C9 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.50(3) . ?
C18 C17 1.35(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.47(2) . ?
N4 C22 1.31(3) . ?
N4 C14 1.50(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.36(3) . ?
C5 C6 1.38(2) . ?
N5 C25 1.51(2) . ?
N5 C24 1.46(2) . ?
N5 C23 1.47(3) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.41(4) . ?
C15 C16 1.44(3) . ?
C19 C20 1.37(4) . ?
C19 C14 1.33(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C11 1.46(4) 2_665 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.46(3) . ?
C22 C23 1.55(3) . ?
C22 C21 1.44(3) . ?
C26 Se2B 1.70(2) . ?
C24 C24 1.52(4) 2_765 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.30(3) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 93.3(8) . 2_665 ?
N3 Fe1 N1 102.7(5) 2_665 . ?
N3 Fe1 N1 102.7(5) . 2_665 ?
N3 Fe1 N1 89.4(5) . . ?
N3 Fe1 N1 89.4(5) 2_665 2_665 ?
N3 Fe1 N2 92.4(5) . . ?
N3 Fe1 N2 92.4(5) 2_665 2_665 ?
N3 Fe1 N2 173.4(5) . 2_665 ?
N3 Fe1 N2 173.4(5) 2_665 . ?
N1 Fe1 N1 162.4(6) . 2_665 ?
N2 Fe1 N1 92.5(5) . 2_665 ?
N2 Fe1 N1 74.1(5) . . ?
N2 Fe1 N1 92.5(5) 2_665 . ?
N2 Fe1 N1 74.1(5) 2_665 2_665 ?
N2 Fe1 N2 82.1(8) . 2_665 ?
N6 Fe2 N6 96.5(12) . 2_765 ?
N6 Fe2 N4 86.4(7) . 2_765 ?
N6 Fe2 N4 86.4(7) 2_765 . ?
N6 Fe2 N4 103.3(8) 2_765 2_765 ?
N6 Fe2 N4 103.3(8) . . ?
N6 Fe2 N5 171.1(8) . . ?
N6 Fe2 N5 92.3(7) 2_765 . ?
N6 Fe2 N5 171.1(8) 2_765 2_765 ?
N6 Fe2 N5 92.3(7) . 2_765 ?
N4 Fe2 N4 165.6(10) 2_765 . ?
N5 Fe2 N4 93.1(6) 2_765 . ?
N5 Fe2 N4 75.6(7) 2_765 2_765 ?
N5 Fe2 N4 93.1(6) . 2_765 ?
N5 Fe2 N4 75.6(7) . . ?
N5 Fe2 N5 78.9(8) . 2_765 ?
Se2B Se2A C26 65.8(11) . . ?
C13 N3 Fe1 174.9(13) . . ?
N3 C13 Se1 177.8(13) . . ?
H10A C10 H10B 108.0 . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
N2 C10 C9 111.5(14) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C1 N1 Fe1 131.6(10) . . ?
C9 N1 Fe1 111.0(11) . . ?
C9 N1 C1 117.3(14) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 122(2) . . ?
C4 C3 H3 119.2 . . ?
C26 N6 Fe2 178(2) . . ?
C10 N2 Fe1 106.9(11) . . ?
C10 N2 C12 109.4(15) . . ?
C10 N2 C11 110.2(14) . . ?
C12 N2 Fe1 114.1(11) . . ?
C12 N2 C11 111.4(14) . . ?
C11 N2 Fe1 104.5(10) . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(17) . . ?
C1 C2 H2 119.0 . . ?
N1 C1 C2 121.0(14) . . ?
N1 C1 C6 123.0(15) . . ?
C6 C1 C2 116.0(15) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(17) . . ?
C9 C8 H8 121.0 . . ?
C19 C18 H18 124.3 . . ?
C17 C18 H18 124.3 . . ?
C17 C18 C19 111(2) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(15) . . ?
C6 C7 H7 119.6 . . ?
C22 N4 Fe2 110.9(14) . . ?
C22 N4 C14 121.3(19) . . ?
C14 N4 Fe2 127.5(16) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(18) . . ?
C6 C5 H5 118.4 . . ?
C25 N5 Fe2 114.4(12) . . ?
C24 N5 Fe2 108.2(13) . . ?
C24 N5 C25 111.2(17) . . ?
C24 N5 C23 107.7(15) . . ?
C23 N5 Fe2 106.9(15) . . ?
C23 N5 C25 108.2(17) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116(2) . . ?
C5 C4 H4 121.8 . . ?
C1 C6 C7 115.6(15) . . ?
C5 C6 C1 120.4(17) . . ?
C5 C6 C7 124.0(16) . . ?
N1 C9 C10 117.5(15) . . ?
N1 C9 C8 125.2(17) . . ?
C8 C9 C10 117.1(16) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 118(2) . . ?
C16 C15 H15 121.1 . . ?
C20 C19 C18 120(2) . . ?
C14 C19 C18 120(3) . . ?
C14 C19 C20 119(3) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C11 C11 N2 111.6(13) 2_665 . ?
C11 C11 H11A 109.3 2_665 . ?
C11 C11 H11B 109.3 2_665 . ?
H11A C11 H11B 108.0 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 124(2) . . ?
C21 C20 H20 118.0 . . ?
N4 C22 C23 119.1(18) . . ?
N4 C22 C21 121(2) . . ?
C21 C22 C23 119(2) . . ?
C15 C14 N4 118.1(19) . . ?
C19 C14 N4 119(3) . . ?
C19 C14 C15 123(2) . . ?
N6 C26 Se2A 177(2) . . ?
N6 C26 Se2B 142(3) . . ?
Se2B C26 Se2A 37.3(6) . . ?
N5 C24 C24 109.8(13) . 2_765 ?
N5 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
C24 C24 H24A 109.7 2_765 . ?
C24 C24 H24B 109.7 2_765 . ?
H24A C24 H24B 108.2 . . ?
N5 C23 C22 111.1(17) . . ?
N5 C23 H23A 109.4 . . ?
N5 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C18 C17 H17 114.3 . . ?
C16 C17 C18 131(3) . . ?
C16 C17 H17 114.3 . . ?
C20 C21 H21 122.8 . . ?
C22 C21 C20 114(3) . . ?
C22 C21 H21 122.8 . . ?
C15 C16 H16 121.9 . . ?
C17 C16 C15 116(3) . . ?
C17 C16 H16 121.9 . . ?
Se2A Se2B C26 76.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 0(2) . . . . ?
Fe1 N1 C1 C6 177.7(11) . . . . ?
Fe1 N1 C9 C10 -2(2) . . . . ?
Fe1 N1 C9 C8 -177.2(19) . . . . ?
Fe1 N2 C11 C11 41.9(19) . . . 2_665 ?
Fe2 N4 C22 C23 -6(3) . . . . ?
Fe2 N4 C22 C21 179(2) . . . . ?
Fe2 N4 C14 C15 4(3) . . . . ?
Fe2 N4 C14 C19 -172.2(16) . . . . ?
Fe2 N5 C24 C24 42(2) . . . 2_765 ?
Fe2 N5 C23 C22 42(2) . . . . ?
C10 N2 C11 C11 156.5(17) . . . 2_665 ?
N1 C1 C6 C7 2(2) . . . . ?
N1 C1 C6 C5 -179.1(16) . . . . ?
C3 C2 C1 N1 179.8(17) . . . . ?
C3 C2 C1 C6 2(3) . . . . ?
N6 C26 Se2B Se2A -174(3) . . . . ?
N2 C10 C9 N1 -31(3) . . . . ?
N2 C10 C9 C8 145.0(18) . . . . ?
C2 C3 C4 C5 6(3) . . . . ?
C2 C1 C6 C7 -180.0(15) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C1 N1 C9 C10 179.2(17) . . . . ?
C1 N1 C9 C8 4(3) . . . . ?
C8 C7 C6 C1 0(3) . . . . ?
C8 C7 C6 C5 -179.1(18) . . . . ?
C18 C19 C20 C21 -178(2) . . . . ?
C18 C19 C14 N4 175.6(17) . . . . ?
C18 C19 C14 C15 -1(3) . . . . ?
C18 C17 C16 C15 4(4) . . . . ?
C7 C8 C9 C10 -177.6(18) . . . . ?
C7 C8 C9 N1 -2(3) . . . . ?
N4 C22 C23 N5 -25(3) . . . . ?
N4 C22 C21 C20 -7(4) . . . . ?
C4 C3 C2 C1 -4(3) . . . . ?
C4 C5 C6 C1 3(3) . . . . ?
C4 C5 C6 C7 -177.9(18) . . . . ?
C6 C5 C4 C3 -5(3) . . . . ?
C9 C10 N2 Fe1 46.9(17) . . . . ?
C9 C10 N2 C12 171.0(15) . . . . ?
C9 C10 N2 C11 -66.1(19) . . . . ?
C9 N1 C1 C2 178.2(18) . . . . ?
C9 N1 C1 C6 -4(2) . . . . ?
C9 C8 C7 C6 0(3) . . . . ?
C19 C18 C17 C16 -5(4) . . . . ?
C19 C20 C21 C22 4(4) . . . . ?
C12 N2 C11 C11 -82(2) . . . 2_665 ?
C25 N5 C24 C24 -85(2) . . . 2_765 ?
C25 N5 C23 C22 165.6(18) . . . . ?
C20 C19 C14 N4 -5(3) . . . . ?
C20 C19 C14 C15 179(2) . . . . ?
C22 N4 C14 C15 178(2) . . . . ?
C22 N4 C14 C19 1(3) . . . . ?
C14 N4 C22 C23 179.5(18) . . . . ?
C14 N4 C22 C21 5(3) . . . . ?
C14 C15 C16 C17 -1(4) . . . . ?
C14 C19 C20 C21 2(4) . . . . ?
C24 N5 C23 C22 -74(2) . . . . ?
C23 N5 C24 C24 157(2) . . . 2_765 ?
C23 C22 C21 C20 179(2) . . . . ?
C17 C18 C19 C20 -177(2) . . . . ?
C17 C18 C19 C14 3(3) . . . . ?
C21 C22 C23 N5 150(2) . . . . ?
C16 C15 C14 N4 -176.7(18) . . . . ?
C16 C15 C14 C19 0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(4)
2 0.06(4)

