# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1946253'
loop_
_audit_author_name
_audit_author_address
'Kil Sik Min'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Fe N14 O0 S2'
_chemical_formula_weight         880.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4607(5)
_cell_length_b                   14.1404(8)
_cell_length_c                   19.0776(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.5170(10)
_cell_angle_gamma                90
_cell_volume                     2517.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3627
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   '(SADABS;Bruker, ver 2.03.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18586
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6250
_reflns_number_gt                3269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1192P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.0000 0.0325(2) Uani 1 2 d S . P . .
N1 N 0.6653(3) 0.4094(2) 0.06275(15) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.9768(3) 0.2782(2) 0.21435(15) 0.0384(7) Uani 1 1 d . . . . .
N3 N 1.4081(5) 0.2309(4) 0.1959(3) 0.106(2) Uani 1 1 d . . . . .
N4 N 1.1582(5) -0.0334(3) 0.1856(3) 0.0715(12) Uani 1 1 d . . . . .
N5 N 0.8797(3) 0.1480(2) 0.27322(17) 0.0441(8) Uani 1 1 d . . . . .
N6 N 0.5998(3) 0.0463(2) 0.40648(15) 0.0363(7) Uani 1 1 d . . . . .
N7 N 0.6440(3) 0.6167(2) 0.01571(16) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.7288(4) 0.2996(3) 0.15878(19) 0.0377(8) Uani 1 1 d . . . . .
H1 H 0.6970 0.2576 0.1917 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6311(4) 0.3475(3) 0.10918(19) 0.0395(9) Uani 1 1 d . . . . .
H2 H 0.5323 0.3349 0.1085 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8070(4) 0.4182(3) 0.06118(18) 0.0367(8) Uani 1 1 d . . . . .
H3 H 0.8351 0.4578 0.0257 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9125(4) 0.3740(3) 0.10713(18) 0.0382(8) Uani 1 1 d . . . . .
H4 H 1.0104 0.3837 0.1036 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8745(4) 0.3144(2) 0.15941(18) 0.0347(8) Uani 1 1 d . . . . .
C6 C 1.1225(4) 0.2656(3) 0.2058(2) 0.0436(10) Uani 1 1 d . . . . .
C7 C 1.1580(4) 0.2288(3) 0.1448(2) 0.0535(11) Uani 1 1 d . . . . .
H7 H 1.0859 0.2153 0.1051 0.064 Uiso 1 1 calc R U . . .
C8 C 1.3018(5) 0.2115(4) 0.1418(3) 0.084(2) Uani 1 1 d . . . . .
H8 H 1.3259 0.1849 0.0996 0.100 Uiso 1 1 calc R U . . .
C9 C 1.3723(5) 0.2686(5) 0.2523(4) 0.091(2) Uani 1 1 d . . . . .
H9 H 1.4470 0.2832 0.2905 0.109 Uiso 1 1 calc R U . . .
C10 C 1.2329(4) 0.2891(3) 0.2609(3) 0.0606(12) Uani 1 1 d . . . . .
H10 H 1.2131 0.3182 0.3031 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9318(4) 0.2458(3) 0.2788(2) 0.0428(9) Uani 1 1 d . . . . .
H11A H 0.8546 0.2876 0.2901 0.051 Uiso 1 1 calc R U . . .
H11B H 1.0135 0.2503 0.3185 0.051 Uiso 1 1 calc R U . . .
C12 C 1.1103(5) 0.0683(3) 0.2794(2) 0.0539(11) Uani 1 1 d . . . . .
H12 H 1.1440 0.0971 0.3241 0.065 Uiso 1 1 calc R U . . .
C13 C 1.2000(5) 0.0110(3) 0.2470(3) 0.0579(12) Uani 1 1 d . . . . .
H13 H 1.2963 0.0031 0.2700 0.070 Uiso 1 1 calc R U . . .
C14 C 1.0213(6) -0.0209(3) 0.1552(3) 0.0658(13) Uani 1 1 d . . . . .
H14 H 0.9884 -0.0529 0.1118 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9257(5) 0.0352(3) 0.1829(2) 0.0556(11) Uani 1 1 d . . . . .
H15 H 0.8295 0.0414 0.1593 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9723(4) 0.0825(3) 0.2459(2) 0.0439(9) Uani 1 1 d . . . . .
C17 C 0.7852(4) 0.1154(3) 0.31654(18) 0.0362(8) Uani 1 1 d . . . . .
C18 C 0.7641(4) 0.0188(3) 0.32493(19) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.8112 -0.0260 0.2997 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6744(4) -0.0108(3) 0.3701(2) 0.0434(9) Uani 1 1 d . . . . .
H19 H 0.6643 -0.0770 0.3761 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6164(4) 0.1384(3) 0.3961(2) 0.0442(9) Uani 1 1 d . . . . .
H20 H 0.5629 0.1810 0.4200 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7060(4) 0.1766(3) 0.3531(2) 0.0452(9) Uani 1 1 d . . . . .
H21 H 0.7138 0.2432 0.3484 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7396(5) 0.6657(3) 0.02772(19) 0.0572(12) Uani 1 1 d . . . . .
S1 S 0.8807(3) 0.7307(2) 0.04422(8) 0.1972(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 2.129(3) 3_665 ?
Fe1 N7 2.129(3) . ?
Fe1 N1 2.214(3) . ?
Fe1 N1 2.214(3) 3_665 ?
Fe1 N6 2.250(3) 2_655 ?
Fe1 N6 2.250(3) 4_565 ?
N1 C2 1.322(4) . ?
N1 C3 1.352(4) . ?
N2 C5 1.401(4) . ?
N2 C6 1.426(5) . ?
N2 C11 1.442(4) . ?
N3 C9 1.294(8) . ?
N3 C8 1.346(8) . ?
N4 C13 1.331(6) . ?
N4 C14 1.340(6) . ?
N5 C17 1.392(4) . ?
N5 C16 1.432(5) . ?
N5 C11 1.466(5) . ?
N6 C20 1.331(5) . ?
N6 C19 1.339(5) . ?
N6 Fe1 2.250(3) 2_645 ?
N7 C22 1.132(5) . ?
C1 C2 1.385(5) . ?
C1 C5 1.392(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.367(6) . ?
C6 C10 1.394(6) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.387(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C16 1.371(5) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.394(5) . ?
C17 C21 1.403(5) . ?
C18 C19 1.371(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 S1 1.609(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 N7 180.0 3_665 . ?
N7 Fe1 N1 90.33(11) 3_665 . ?
N7 Fe1 N1 89.67(11) . . ?
N7 Fe1 N1 89.67(11) 3_665 3_665 ?
N7 Fe1 N1 90.33(11) . 3_665 ?
N1 Fe1 N1 180.0 . 3_665 ?
N7 Fe1 N6 89.68(11) 3_665 2_655 ?
N7 Fe1 N6 90.32(11) . 2_655 ?
N1 Fe1 N6 95.24(10) . 2_655 ?
N1 Fe1 N6 84.76(10) 3_665 2_655 ?
N7 Fe1 N6 90.32(11) 3_665 4_565 ?
N7 Fe1 N6 89.68(11) . 4_565 ?
N1 Fe1 N6 84.76(10) . 4_565 ?
N1 Fe1 N6 95.24(10) 3_665 4_565 ?
N6 Fe1 N6 180.00(7) 2_655 4_565 ?
C2 N1 C3 115.4(3) . . ?
C2 N1 Fe1 121.1(2) . . ?
C3 N1 Fe1 123.3(2) . . ?
C5 N2 C6 121.4(3) . . ?
C5 N2 C11 119.3(3) . . ?
C6 N2 C11 119.1(3) . . ?
C9 N3 C8 117.2(4) . . ?
C13 N4 C14 116.4(4) . . ?
C17 N5 C16 119.6(3) . . ?
C17 N5 C11 120.7(3) . . ?
C16 N5 C11 114.7(3) . . ?
C20 N6 C19 115.4(3) . . ?
C20 N6 Fe1 118.5(2) . 2_645 ?
C19 N6 Fe1 124.2(2) . 2_645 ?
C22 N7 Fe1 166.9(4) . . ?
C2 C1 C5 118.7(3) . . ?
C2 C1 H1 120.6 . . ?
C5 C1 H1 120.6 . . ?
N1 C2 C1 124.9(3) . . ?
N1 C2 H2 117.6 . . ?
C1 C2 H2 117.6 . . ?
N1 C3 C4 124.4(3) . . ?
N1 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C1 C5 C4 117.1(3) . . ?
C1 C5 N2 120.8(3) . . ?
C4 C5 N2 121.8(3) . . ?
C7 C6 C10 118.3(4) . . ?
C7 C6 N2 121.6(4) . . ?
C10 C6 N2 120.1(4) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N3 C8 C7 123.0(5) . . ?
N3 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N3 C9 C10 124.7(6) . . ?
N3 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C6 118.0(5) . . ?
C9 C10 H10 121.0 . . ?
C6 C10 H10 121.0 . . ?
N2 C11 N5 112.4(3) . . ?
N2 C11 H11A 109.1 . . ?
N5 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N5 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C16 C12 C13 118.8(4) . . ?
C16 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N4 C13 C12 123.5(5) . . ?
N4 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N4 C14 C15 124.1(5) . . ?
N4 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C12 C16 C15 118.5(4) . . ?
C12 C16 N5 121.2(4) . . ?
C15 C16 N5 120.2(4) . . ?
N5 C17 C18 120.7(3) . . ?
N5 C17 C21 122.6(3) . . ?
C18 C17 C21 116.7(3) . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N6 C19 C18 125.2(4) . . ?
N6 C19 H19 117.4 . . ?
C18 C19 H19 117.4 . . ?
N6 C20 C21 124.6(4) . . ?
N6 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C17 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?
N7 C22 S1 177.0(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
C3 N1 C2 C1 6.1(5) . . . . ?
Fe1 N1 C2 C1 -168.6(3) . . . . ?
C5 C1 C2 N1 -2.1(6) . . . . ?
C2 N1 C3 C4 -5.4(5) . . . . ?
Fe1 N1 C3 C4 169.2(3) . . . . ?
N1 C3 C4 C5 0.7(6) . . . . ?
C2 C1 C5 C4 -2.9(5) . . . . ?
C2 C1 C5 N2 171.1(3) . . . . ?
C3 C4 C5 C1 3.5(5) . . . . ?
C3 C4 C5 N2 -170.5(3) . . . . ?
C6 N2 C5 C1 159.8(3) . . . . ?
C11 N2 C5 C1 -15.1(5) . . . . ?
C6 N2 C5 C4 -26.5(5) . . . . ?
C11 N2 C5 C4 158.6(3) . . . . ?
C5 N2 C6 C7 -42.7(5) . . . . ?
C11 N2 C6 C7 132.2(4) . . . . ?
C5 N2 C6 C10 138.7(4) . . . . ?
C11 N2 C6 C10 -46.4(5) . . . . ?
C10 C6 C7 C8 3.5(6) . . . . ?
N2 C6 C7 C8 -175.1(3) . . . . ?
C9 N3 C8 C7 -1.1(8) . . . . ?
C6 C7 C8 N3 -1.1(7) . . . . ?
C8 N3 C9 C10 0.8(8) . . . . ?
N3 C9 C10 C6 1.5(8) . . . . ?
C7 C6 C10 C9 -3.7(6) . . . . ?
N2 C6 C10 C9 174.9(4) . . . . ?
C5 N2 C11 N5 84.4(4) . . . . ?
C6 N2 C11 N5 -90.6(4) . . . . ?
C17 N5 C11 N2 -156.0(3) . . . . ?
C16 N5 C11 N2 49.1(4) . . . . ?
C14 N4 C13 C12 -0.5(6) . . . . ?
C16 C12 C13 N4 -1.9(6) . . . . ?
C13 N4 C14 C15 1.3(7) . . . . ?
N4 C14 C15 C16 0.3(7) . . . . ?
C13 C12 C16 C15 3.4(5) . . . . ?
C13 C12 C16 N5 -173.8(3) . . . . ?
C14 C15 C16 C12 -2.7(6) . . . . ?
C14 C15 C16 N5 174.5(4) . . . . ?
C17 N5 C16 C12 -95.7(4) . . . . ?
C11 N5 C16 C12 59.4(4) . . . . ?
C17 N5 C16 C15 87.2(4) . . . . ?
C11 N5 C16 C15 -117.7(4) . . . . ?
C16 N5 C17 C18 -9.7(5) . . . . ?
C11 N5 C17 C18 -163.3(3) . . . . ?
C16 N5 C17 C21 170.9(4) . . . . ?
C11 N5 C17 C21 17.3(5) . . . . ?
N5 C17 C18 C19 177.5(3) . . . . ?
C21 C17 C18 C19 -3.0(5) . . . . ?
C20 N6 C19 C18 0.4(5) . . . . ?
Fe1 N6 C19 C18 -163.5(3) 2_645 . . . ?
C17 C18 C19 N6 2.0(6) . . . . ?
C19 N6 C20 C21 -1.8(5) . . . . ?
Fe1 N6 C20 C21 163.1(3) 2_645 . . . ?
N6 C20 C21 C17 0.7(6) . . . . ?
N5 C17 C21 C20 -178.8(3) . . . . ?
C18 C17 C21 C20 1.8(5) . . . . ?

_refine_diff_density_max         1.160
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.085
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.085 0.000 0.000 305 53 ' '
2 -0.087 0.500 0.500 305 53 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1946254'
loop_
_audit_author_name
_audit_author_address
'Kil Sik Min'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Fe N14 O0 Se2'
_chemical_formula_weight         974.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0075 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0131 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3654 0.9376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.2490 2.5249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.847(4)
_cell_length_b                   14.005(3)
_cell_length_c                   19.343(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                90
_cell_volume                     5053.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    64314
_cell_measurement_theta_min      0.43
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.039
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34308
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         29.851
_diffrn_reflns_theta_full        26.744
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10290
_reflns_number_gt                5885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.093(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10290
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1113
_refine_ls_wR_factor_ref         0.3839
_refine_ls_wR_factor_gt          0.3629
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_restrained_S_all      1.368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.0571(4) Uani 1 2 d S . P . .
Fe2 Fe 0.5000 0.0000 0.0000 0.0531(4) Uani 1 2 d S . P . .
Se1 Se 0.21017(8) -0.21794(17) 0.04390(7) 0.0813(7) Uani 0.5 1 d . . P . .
Se2 Se 0.1767(3) -0.2617(3) 0.0456(3) 0.0684(13) Uani 0.25 1 d . . P . .
Se3 Se 0.1590(3) -0.2961(3) 0.0461(3) 0.0593(11) Uani 0.25 1 d . . P . .
Se4 Se 0.28863(9) 0.2046(2) -0.04909(10) 0.1175(9) Uani 0.5 1 d . . P . .
Se5 Se 0.3248(6) 0.2757(9) -0.0451(4) 0.106(3) Uani 0.25 1 d . . P . .
Se6 Se 0.3383(7) 0.3020(10) -0.0362(6) 0.130(4) Uani 0.25 1 d . . P . .
N1 N 0.0803(2) 0.0874(3) 0.0620(2) 0.0623(11) Uani 1 1 d . . . . .
N2 N 0.2369(2) 0.2136(3) 0.2144(2) 0.0651(11) Uani 1 1 d . . . . .
N3 N 0.4531(3) 0.2719(5) 0.1930(5) 0.115(2) Uani 1 1 d . . . . .
N4 N 0.3378(3) 0.5231(4) 0.1915(3) 0.0885(16) Uani 1 1 d . . . . .
N5 N 0.1884(2) 0.3459(3) 0.2728(2) 0.0653(11) Uani 1 1 d . . . . .
N6 N 0.0471(2) 0.4518(3) 0.4088(2) 0.0631(11) Uani 1 1 d . . . . .
N7 N 0.0703(2) -0.1189(3) 0.0111(2) 0.0635(11) Uani 1 1 d . . . . .
N8 N 0.5846(2) 0.0879(3) 0.0624(2) 0.0570(10) Uani 1 1 d . . . . .
N9 N 0.73745(19) 0.2112(3) 0.21326(19) 0.0531(10) Uani 1 1 d . . . . .
N10 N 0.9526(2) 0.2738(4) 0.1925(3) 0.0790(15) Uani 1 1 d . . . . .
N11 N 0.6893(2) 0.3432(3) 0.2730(2) 0.0599(10) Uani 1 1 d . . . . .
N12 N 0.8310(3) 0.5254(4) 0.1894(3) 0.0801(14) Uani 1 1 d . . . . .
N13 N 0.5531(2) 0.4503(3) 0.40864(19) 0.0539(10) Uani 1 1 d . . . . .
N14 N 0.4288(2) 0.1194(3) -0.0128(2) 0.0566(10) Uani 1 1 d . . . . .
C1 C 0.1155(2) 0.1933(4) 0.1597(3) 0.0653(13) Uani 1 1 d . . . . .
H1 H 0.1002 0.2345 0.1937 0.078 Uiso 1 1 calc R U . . .
C2 C 0.0638(2) 0.1484(4) 0.1102(3) 0.0599(12) Uani 1 1 d . . . . .
H2 H 0.0147 0.1624 0.1113 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1540(3) 0.0762(4) 0.0601(3) 0.0621(12) Uani 1 1 d . . . . .
H3 H 0.1692 0.0368 0.0250 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2053(2) 0.1207(4) 0.1077(3) 0.0626(13) Uani 1 1 d . . . . .
H4 H 0.2545 0.1105 0.1039 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1885(3) 0.1782(4) 0.1595(3) 0.0630(13) Uani 1 1 d . . . . .
C6 C 0.3102(2) 0.2260(4) 0.2058(3) 0.0641(13) Uani 1 1 d . . . . .
C7 C 0.3268(3) 0.2695(4) 0.1431(3) 0.0701(14) Uani 1 1 d . . . . .
H7 H 0.2904 0.2845 0.1054 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4003(4) 0.2891(5) 0.1398(5) 0.102(2) Uani 1 1 d . . . . .
H8 H 0.4128 0.3156 0.0980 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4372(4) 0.2292(6) 0.2520(5) 0.107(3) Uani 1 1 d . . . . .
H9 H 0.4746 0.2155 0.2891 0.128 Uiso 1 1 calc R U . . .
C10 C 0.3649(3) 0.2048(5) 0.2589(4) 0.0873(18) Uani 1 1 d . . . . .
H10 H 0.3545 0.1739 0.3000 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2153(3) 0.2432(4) 0.2782(3) 0.0668(14) Uani 1 1 d . . . . .
H11A H 0.2563 0.2382 0.3162 0.080 Uiso 1 1 calc R U . . .
H11B H 0.1767 0.2008 0.2899 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2174(4) 0.4571(4) 0.1852(4) 0.0843(17) Uani 1 1 d . . . . .
H12 H 0.1701 0.4529 0.1609 0.101 Uiso 1 1 calc R U . . .
C13 C 0.2683(4) 0.5120(4) 0.1608(4) 0.0803(17) Uani 1 1 d . . . . .
H13 H 0.2541 0.5458 0.1184 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3544(3) 0.4805(5) 0.2542(4) 0.0783(17) Uani 1 1 d . . . . .
H14 H 0.4009 0.4905 0.2794 0.094 Uiso 1 1 calc R U . . .
C15 C 0.3074(3) 0.4231(5) 0.2836(4) 0.0829(17) Uani 1 1 d . . . . .
H15 H 0.3215 0.3944 0.3280 0.100 Uiso 1 1 calc R U . . .
C16 C 0.2378(3) 0.4077(4) 0.2469(3) 0.0794(16) Uani 1 1 d . . . . .
C17 C 0.1415(2) 0.3778(4) 0.3166(3) 0.0586(12) Uani 1 1 d . . . . .
C18 C 0.1329(3) 0.4749(5) 0.3244(3) 0.0704(14) Uani 1 1 d . . . . .
H18 H 0.1577 0.5191 0.2992 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0870(3) 0.5067(4) 0.3700(3) 0.0623(13) Uani 1 1 d . . . . .
H19 H 0.0828 0.5739 0.3748 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0561(3) 0.3542(4) 0.4002(3) 0.0774(15) Uani 1 1 d . . . . .
H20 H 0.0306 0.3106 0.4252 0.093 Uiso 1 1 calc R U . . .
C21 C 0.1028(3) 0.3186(4) 0.3544(3) 0.0682(13) Uani 1 1 d . . . . .
H21 H 0.1076 0.2514 0.3497 0.082 Uiso 1 1 calc R U . . .
C22 C 0.1190(3) -0.1720(5) 0.0241(3) 0.0752(16) Uani 1 1 d . . . . .
C23 C 0.6127(3) 0.1955(4) 0.1586(3) 0.0584(12) Uani 1 1 d . . . . .
H23 H 0.5965 0.2386 0.1909 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5667(2) 0.1506(4) 0.1102(2) 0.0579(12) Uani 1 1 d . . . . .
H24 H 0.5172 0.1641 0.1093 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6531(2) 0.0766(4) 0.0610(2) 0.0550(11) Uani 1 1 d . . . . .
H25 H 0.6667 0.0359 0.0258 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7081(2) 0.1189(4) 0.1064(2) 0.0559(11) Uani 1 1 d . . . . .
H26 H 0.7573 0.1100 0.1022 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6851(2) 0.1762(4) 0.1594(2) 0.0539(11) Uani 1 1 d . . . . .
C28 C 0.8286(3) 0.2666(4) 0.1451(3) 0.0639(13) Uani 1 1 d . . . . .
H28 H 0.7930 0.2777 0.1059 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8983(3) 0.2916(5) 0.1418(3) 0.0754(17) Uani 1 1 d . . . . .
H29 H 0.9087 0.3235 0.1010 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9342(3) 0.2282(5) 0.2495(3) 0.0774(18) Uani 1 1 d . . . . .
H30 H 0.9720 0.2115 0.2854 0.093 Uiso 1 1 calc R U . . .
C31 C 0.8649(2) 0.2041(4) 0.2597(3) 0.0630(13) Uani 1 1 d . . . . .
H31 H 0.8553 0.1747 0.3016 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8093(2) 0.2256(4) 0.2045(2) 0.0546(11) Uani 1 1 d . . . . .
C33 C 0.7124(3) 0.2447(4) 0.2776(3) 0.0589(12) Uani 1 1 d . . . . .
H33A H 0.6721 0.2041 0.2875 0.071 Uiso 1 1 calc R U . . .
H33B H 0.7517 0.2378 0.3171 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7174(3) 0.4559(4) 0.1841(3) 0.0631(13) Uani 1 1 d . . . . .
H34 H 0.6706 0.4476 0.1591 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7678(4) 0.5144(5) 0.1574(3) 0.087(2) Uani 1 1 d . . . . .
H35 H 0.7542 0.5466 0.1143 0.105 Uiso 1 1 calc R U . . .
C36 C 0.8525(4) 0.4818(4) 0.2513(3) 0.0824(17) Uani 1 1 d . . . . .
H36 H 0.9000 0.4914 0.2743 0.099 Uiso 1 1 calc R U . . .
C37 C 0.8057(3) 0.4228(4) 0.2820(3) 0.0633(13) Uani 1 1 d . . . . .
H37 H 0.8207 0.3921 0.3255 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7375(3) 0.4107(3) 0.2476(3) 0.0541(11) Uani 1 1 d . . . . .
C39 C 0.6419(3) 0.3777(4) 0.3173(2) 0.0585(12) Uani 1 1 d . . . . .
C40 C 0.6325(3) 0.4754(4) 0.3260(2) 0.0528(11) Uani 1 1 d . . . . .
H40 H 0.6561 0.5198 0.2999 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5891(3) 0.5076(4) 0.3723(3) 0.0585(12) Uani 1 1 d . . . . .
H41 H 0.5849 0.5745 0.3785 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5586(2) 0.3584(4) 0.3974(2) 0.0541(11) Uani 1 1 d . . . . .
H42 H 0.5303 0.3169 0.4212 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6023(3) 0.3164(4) 0.3537(2) 0.0572(12) Uani 1 1 d . . . . .
H43 H 0.6049 0.2491 0.3488 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3839(4) 0.1729(7) -0.0260(3) 0.106(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 2.120(4) 3 ?
Fe1 N7 2.120(4) . ?
Fe1 N1 2.170(4) 3 ?
Fe1 N1 2.170(4) . ?
Fe1 N6 2.192(4) 2_545 ?
Fe1 N6 2.192(4) 4_565 ?
Fe2 N14 2.136(4) . ?
Fe2 N14 2.136(4) 3_655 ?
Fe2 N8 2.228(4) 3_655 ?
Fe2 N8 2.228(4) . ?
Fe2 N13 2.261(4) 2_645 ?
Fe2 N13 2.261(4) 4_565 ?
Se1 Se2 0.884(4) . ?
Se1 Se3 1.464(4) . ?
Se1 C22 1.824(6) . ?
Se2 Se3 0.587(5) . ?
Se2 C22 1.675(9) . ?
Se3 C22 1.919(8) . ?
Se4 Se5 1.204(15) . ?
Se4 Se6 1.654(17) . ?
Se4 C44 1.841(7) . ?
Se5 C44 1.825(10) . ?
Se6 C44 1.999(14) . ?
N1 C2 1.332(6) . ?
N1 C3 1.405(6) . ?
N2 C5 1.390(7) . ?
N2 C11 1.415(7) . ?
N2 C6 1.425(6) . ?
N3 C8 1.349(11) . ?
N3 C9 1.359(12) . ?
N4 C14 1.348(9) . ?
N4 C13 1.368(8) . ?
N5 C17 1.384(6) . ?
N5 C16 1.413(7) . ?
N5 C11 1.523(7) . ?
N6 C19 1.370(6) . ?
N6 C20 1.390(7) . ?
N6 Fe1 2.192(4) 2 ?
N7 C22 1.179(7) . ?
N8 C25 1.306(6) . ?
N8 C24 1.352(6) . ?
N9 C32 1.403(6) . ?
N9 C27 1.416(6) . ?
N9 C33 1.469(6) . ?
N10 C29 1.336(8) . ?
N10 C30 1.361(9) . ?
N11 C39 1.409(6) . ?
N11 C38 1.445(6) . ?
N11 C33 1.446(6) . ?
N12 C35 1.272(9) . ?
N12 C36 1.354(8) . ?
N13 C42 1.311(6) . ?
N13 C41 1.316(6) . ?
N13 Fe2 2.261(4) 2_655 ?
N14 C44 1.133(8) . ?
C1 C5 1.392(7) . ?
C1 C2 1.413(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9500 . ?
C6 C10 1.381(8) . ?
C6 C7 1.432(8) . ?
C7 C8 1.422(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.430(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.365(9) . ?
C12 C16 1.386(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.377(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(9) . ?
C15 H15 0.9500 . ?
C17 C21 1.380(7) . ?
C17 C18 1.381(8) . ?
C18 C19 1.395(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.426(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.339(7) . ?
C23 C27 1.389(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.418(6) . ?
C26 H26 0.9500 . ?
C28 C29 1.371(6) . ?
C28 C32 1.378(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(7) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.386(7) . ?
C34 C35 1.407(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.402(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C39 C43 1.392(7) . ?
C39 C40 1.394(7) . ?
C40 C41 1.372(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.392(6) . ?
C42 H42 0.9500 . ?
C43 H43 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
N7 Fe1 N7 180.0 3 . ?
N7 Fe1 N1 90.60(16) 3 3 ?
N7 Fe1 N1 89.40(16) . 3 ?
N7 Fe1 N1 89.40(16) 3 . ?
N7 Fe1 N1 90.60(16) . . ?
N1 Fe1 N1 180.0 3 . ?
N7 Fe1 N6 90.24(16) 3 2_545 ?
N7 Fe1 N6 89.76(16) . 2_545 ?
N1 Fe1 N6 86.60(16) 3 2_545 ?
N1 Fe1 N6 93.40(16) . 2_545 ?
N7 Fe1 N6 89.76(16) 3 4_565 ?
N7 Fe1 N6 90.24(16) . 4_565 ?
N1 Fe1 N6 93.40(16) 3 4_565 ?
N1 Fe1 N6 86.60(16) . 4_565 ?
N6 Fe1 N6 180.0(3) 2_545 4_565 ?
N14 Fe2 N14 180.0 . 3_655 ?
N14 Fe2 N8 88.90(15) . 3_655 ?
N14 Fe2 N8 91.10(15) 3_655 3_655 ?
N14 Fe2 N8 91.10(15) . . ?
N14 Fe2 N8 88.90(15) 3_655 . ?
N8 Fe2 N8 180.0 3_655 . ?
N14 Fe2 N13 89.48(15) . 2_645 ?
N14 Fe2 N13 90.52(15) 3_655 2_645 ?
N8 Fe2 N13 83.74(14) 3_655 2_645 ?
N8 Fe2 N13 96.26(14) . 2_645 ?
N14 Fe2 N13 90.52(15) . 4_565 ?
N14 Fe2 N13 89.48(15) 3_655 4_565 ?
N8 Fe2 N13 96.26(14) 3_655 4_565 ?
N8 Fe2 N13 83.74(14) . 4_565 ?
N13 Fe2 N13 180.0(3) 2_645 4_565 ?
Se2 Se1 Se3 4.5(5) . . ?
Se2 Se1 C22 66.2(4) . . ?
Se3 Se1 C22 70.5(3) . . ?
Se3 Se2 Se1 168.6(14) . . ?
Se3 Se2 C22 105.8(12) . . ?
Se1 Se2 C22 85.0(4) . . ?
Se2 Se3 Se1 6.8(9) . . ?
Se2 Se3 C22 57.1(10) . . ?
Se1 Se3 C22 63.6(3) . . ?
Se5 Se4 Se6 5.0(7) . . ?
Se5 Se4 C44 70.1(4) . . ?
Se6 Se4 C44 69.5(5) . . ?
Se4 Se5 C44 71.6(5) . . ?
Se4 Se6 C44 59.6(5) . . ?
C2 N1 C3 114.9(4) . . ?
C2 N1 Fe1 122.3(3) . . ?
C3 N1 Fe1 122.5(3) . . ?
C5 N2 C11 122.1(4) . . ?
C5 N2 C6 119.7(4) . . ?
C11 N2 C6 118.0(4) . . ?
C8 N3 C9 119.5(6) . . ?
C14 N4 C13 115.3(5) . . ?
C17 N5 C16 122.0(4) . . ?
C17 N5 C11 119.9(4) . . ?
C16 N5 C11 111.9(4) . . ?
C19 N6 C20 113.7(4) . . ?
C19 N6 Fe1 125.7(3) . 2 ?
C20 N6 Fe1 118.0(4) . 2 ?
C22 N7 Fe1 166.5(5) . . ?
C25 N8 C24 115.8(4) . . ?
C25 N8 Fe2 123.7(3) . . ?
C24 N8 Fe2 120.1(3) . . ?
C32 N9 C27 123.0(4) . . ?
C32 N9 C33 119.2(4) . . ?
C27 N9 C33 117.3(4) . . ?
C29 N10 C30 115.2(4) . . ?
C39 N11 C38 117.9(4) . . ?
C39 N11 C33 120.1(4) . . ?
C38 N11 C33 116.5(4) . . ?
C35 N12 C36 121.2(5) . . ?
C42 N13 C41 116.8(4) . . ?
C42 N13 Fe2 119.0(3) . 2_655 ?
C41 N13 Fe2 123.2(3) . 2_655 ?
C44 N14 Fe2 168.9(6) . . ?
C5 C1 C2 121.1(5) . . ?
C5 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N1 C2 C1 123.5(4) . . ?
N1 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C4 C3 N1 122.1(5) . . ?
C4 C3 H3 118.9 . . ?
N1 C3 H3 118.9 . . ?
C5 C4 C3 122.9(4) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 N2 125.4(5) . . ?
C4 C5 C1 115.3(5) . . ?
N2 C5 C1 119.0(5) . . ?
C10 C6 N2 121.4(6) . . ?
C10 C6 C7 119.5(5) . . ?
N2 C6 C7 118.9(5) . . ?
C8 C7 C6 116.8(6) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N3 C8 C7 123.3(7) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N3 C9 C10 120.7(8) . . ?
N3 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C6 C10 C9 120.0(7) . . ?
C6 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 N5 110.5(5) . . ?
N2 C11 H11A 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C16 117.2(7) . . ?
C13 C12 H12 121.4 . . ?
C16 C12 H12 121.4 . . ?
C12 C13 N4 126.1(7) . . ?
C12 C13 H13 117.0 . . ?
N4 C13 H13 117.0 . . ?
N4 C14 C15 123.3(6) . . ?
N4 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 119.1(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C12 C16 N5 119.7(6) . . ?
C12 C16 C15 118.6(6) . . ?
N5 C16 C15 121.7(6) . . ?
C21 C17 C18 117.1(5) . . ?
C21 C17 N5 124.2(5) . . ?
C18 C17 N5 118.7(5) . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N6 C19 C18 127.2(5) . . ?
N6 C19 H19 116.4 . . ?
C18 C19 H19 116.4 . . ?
N6 C20 C21 120.9(5) . . ?
N6 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C17 C21 C20 122.6(5) . . ?
C17 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N7 C22 Se2 169.5(6) . . ?
N7 C22 Se1 161.5(6) . . ?
Se2 C22 Se1 28.86(19) . . ?
N7 C22 Se3 152.5(6) . . ?
Se2 C22 Se3 17.1(2) . . ?
Se1 C22 Se3 45.9(2) . . ?
C24 C23 C27 117.0(4) . . ?
C24 C23 H23 121.5 . . ?
C27 C23 H23 121.5 . . ?
C23 C24 N8 125.8(4) . . ?
C23 C24 H24 117.1 . . ?
N8 C24 H24 117.1 . . ?
N8 C25 C26 125.8(4) . . ?
N8 C25 H25 117.1 . . ?
C26 C25 H25 117.1 . . ?
C25 C26 C27 114.8(4) . . ?
C25 C26 H26 122.6 . . ?
C27 C26 H26 122.6 . . ?
C23 C27 N9 121.5(4) . . ?
C23 C27 C26 120.2(4) . . ?
N9 C27 C26 118.3(4) . . ?
C29 C28 C32 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C32 C28 H28 119.5 . . ?
N10 C29 C28 123.9(6) . . ?
N10 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
N10 C30 C31 125.5(6) . . ?
N10 C30 H30 117.2 . . ?
C31 C30 H30 117.2 . . ?
C30 C31 C32 116.8(6) . . ?
C30 C31 H31 121.6 . . ?
C32 C31 H31 121.6 . . ?
C28 C32 N9 122.3(4) . . ?
C28 C32 C31 117.5(4) . . ?
N9 C32 C31 120.1(4) . . ?
N11 C33 N9 112.5(4) . . ?
N11 C33 H33A 109.1 . . ?
N9 C33 H33A 109.1 . . ?
N11 C33 H33B 109.1 . . ?
N9 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C38 C34 C35 118.5(5) . . ?
C38 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N12 C35 C34 121.8(6) . . ?
N12 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
N12 C36 C37 120.9(6) . . ?
N12 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.0(6) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C37 C38 C34 119.6(5) . . ?
C37 C38 N11 120.4(4) . . ?
C34 C38 N11 119.6(5) . . ?
C43 C39 C40 117.3(4) . . ?
C43 C39 N11 121.9(5) . . ?
C40 C39 N11 120.8(4) . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N13 C41 C40 123.3(5) . . ?
N13 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
N13 C42 C43 125.6(4) . . ?
N13 C42 H42 117.2 . . ?
C43 C42 H42 117.2 . . ?
C39 C43 C42 116.9(5) . . ?
C39 C43 H43 121.5 . . ?
C42 C43 H43 121.5 . . ?
N14 C44 Se5 169.2(9) . . ?
N14 C44 Se4 152.4(8) . . ?
Se5 C44 Se4 38.3(5) . . ?
N14 C44 Se6 156.5(9) . . ?
Se5 C44 Se6 13.0(9) . . ?
Se4 C44 Se6 50.8(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
C22 Se1 Se2 Se3 160(7) . . . . ?
Se3 Se1 Se2 C22 -160(7) . . . . ?
C22 Se2 Se3 Se1 160(7) . . . . ?
Se1 Se2 Se3 C22 -160(7) . . . . ?
C22 Se1 Se3 Se2 -19(6) . . . . ?
Se2 Se1 Se3 C22 19(6) . . . . ?
Se6 Se4 Se5 C44 83(7) . . . . ?
Se5 Se4 Se6 C44 -96(7) . . . . ?
C3 N1 C2 C1 -4.9(7) . . . . ?
Fe1 N1 C2 C1 168.2(4) . . . . ?
C5 C1 C2 N1 2.1(9) . . . . ?
C2 N1 C3 C4 3.9(7) . . . . ?
Fe1 N1 C3 C4 -169.2(4) . . . . ?
N1 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 N2 170.3(5) . . . . ?
C3 C4 C5 C1 -2.9(8) . . . . ?
C11 N2 C5 C4 -157.0(5) . . . . ?
C6 N2 C5 C4 26.6(8) . . . . ?
C11 N2 C5 C1 16.0(8) . . . . ?
C6 N2 C5 C1 -160.5(5) . . . . ?
C2 C1 C5 C4 2.0(8) . . . . ?
C2 C1 C5 N2 -171.6(5) . . . . ?
C5 N2 C6 C10 -140.7(6) . . . . ?
C11 N2 C6 C10 42.7(7) . . . . ?
C5 N2 C6 C7 45.1(7) . . . . ?
C11 N2 C6 C7 -131.5(5) . . . . ?
C10 C6 C7 C8 -0.5(8) . . . . ?
N2 C6 C7 C8 173.8(4) . . . . ?
C9 N3 C8 C7 3.5(10) . . . . ?
C6 C7 C8 N3 -2.4(8) . . . . ?
C8 N3 C9 C10 -1.7(11) . . . . ?
N2 C6 C10 C9 -172.0(5) . . . . ?
C7 C6 C10 C9 2.2(9) . . . . ?
N3 C9 C10 C6 -1.1(10) . . . . ?
C5 N2 C11 N5 -84.4(6) . . . . ?
C6 N2 C11 N5 92.1(6) . . . . ?
C17 N5 C11 N2 156.1(4) . . . . ?
C16 N5 C11 N2 -51.1(6) . . . . ?
C16 C12 C13 N4 0.0(9) . . . . ?
C14 N4 C13 C12 -5.1(9) . . . . ?
C13 N4 C14 C15 5.1(9) . . . . ?
N4 C14 C15 C16 -0.2(9) . . . . ?
C13 C12 C16 N5 -176.8(5) . . . . ?
C13 C12 C16 C15 5.2(8) . . . . ?
C17 N5 C16 C12 -88.5(7) . . . . ?
C11 N5 C16 C12 119.3(6) . . . . ?
C17 N5 C16 C15 89.4(7) . . . . ?
C11 N5 C16 C15 -62.8(6) . . . . ?
C14 C15 C16 C12 -5.2(8) . . . . ?
C14 C15 C16 N5 176.8(5) . . . . ?
C16 N5 C17 C21 -166.3(6) . . . . ?
C11 N5 C17 C21 -16.3(7) . . . . ?
C16 N5 C17 C18 12.7(8) . . . . ?
C11 N5 C17 C18 162.8(5) . . . . ?
C21 C17 C18 C19 0.8(7) . . . . ?
N5 C17 C18 C19 -178.3(5) . . . . ?
C20 N6 C19 C18 0.7(8) . . . . ?
Fe1 N6 C19 C18 161.8(4) 2 . . . ?
C17 C18 C19 N6 -1.0(9) . . . . ?
C19 N6 C20 C21 -0.2(7) . . . . ?
Fe1 N6 C20 C21 -162.9(4) 2 . . . ?
C18 C17 C21 C20 -0.4(8) . . . . ?
N5 C17 C21 C20 178.6(5) . . . . ?
N6 C20 C21 C17 0.1(8) . . . . ?
Fe1 N7 C22 Se2 140(2) . . . . ?
Fe1 N7 C22 Se1 -26(3) . . . . ?
Fe1 N7 C22 Se3 148.3(13) . . . . ?
Se3 Se2 C22 N7 13(3) . . . . ?
Se1 Se2 C22 N7 -171(3) . . . . ?
Se3 Se2 C22 Se1 -176.1(13) . . . . ?
Se1 Se2 C22 Se3 176.1(13) . . . . ?
Se2 Se1 C22 N7 174.8(16) . . . . ?
Se3 Se1 C22 N7 176.4(15) . . . . ?
Se3 Se1 C22 Se2 1.6(5) . . . . ?
Se2 Se1 C22 Se3 -1.6(5) . . . . ?
C27 C23 C24 N8 0.4(8) . . . . ?
C25 N8 C24 C23 -5.4(8) . . . . ?
Fe2 N8 C24 C23 168.2(4) . . . . ?
C24 N8 C25 C26 3.9(7) . . . . ?
Fe2 N8 C25 C26 -169.4(4) . . . . ?
N8 C25 C26 C27 2.2(7) . . . . ?
C24 C23 C27 N9 -172.7(5) . . . . ?
C24 C23 C27 C26 6.1(7) . . . . ?
C32 N9 C27 C23 -155.3(5) . . . . ?
C33 N9 C27 C23 16.9(7) . . . . ?
C32 N9 C27 C26 25.9(7) . . . . ?
C33 N9 C27 C26 -162.0(4) . . . . ?
C25 C26 C27 C23 -7.2(7) . . . . ?
C25 C26 C27 N9 171.6(4) . . . . ?
C30 N10 C29 C28 -0.2(8) . . . . ?
C32 C28 C29 N10 4.1(9) . . . . ?
C29 N10 C30 C31 -3.3(8) . . . . ?
N10 C30 C31 C32 2.7(9) . . . . ?
C29 C28 C32 N9 171.1(5) . . . . ?
C29 C28 C32 C31 -4.5(8) . . . . ?
C27 N9 C32 C28 42.8(7) . . . . ?
C33 N9 C32 C28 -129.3(5) . . . . ?
C27 N9 C32 C31 -141.8(5) . . . . ?
C33 N9 C32 C31 46.2(7) . . . . ?
C30 C31 C32 C28 1.3(7) . . . . ?
C30 C31 C32 N9 -174.4(5) . . . . ?
C39 N11 C33 N9 157.9(4) . . . . ?
C38 N11 C33 N9 -48.9(6) . . . . ?
C32 N9 C33 N11 86.9(5) . . . . ?
C27 N9 C33 N11 -85.6(5) . . . . ?
C36 N12 C35 C34 -0.7(10) . . . . ?
C38 C34 C35 N12 1.1(9) . . . . ?
C35 N12 C36 C37 0.2(9) . . . . ?
N12 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 C34 0.4(7) . . . . ?
C36 C37 C38 N11 173.7(5) . . . . ?
C35 C34 C38 C37 -0.9(8) . . . . ?
C35 C34 C38 N11 -174.2(5) . . . . ?
C39 N11 C38 C37 94.2(5) . . . . ?
C33 N11 C38 C37 -59.6(6) . . . . ?
C39 N11 C38 C34 -92.5(5) . . . . ?
C33 N11 C38 C34 113.7(5) . . . . ?
C38 N11 C39 C43 -169.0(4) . . . . ?
C33 N11 C39 C43 -16.2(7) . . . . ?
C38 N11 C39 C40 11.5(7) . . . . ?
C33 N11 C39 C40 164.3(4) . . . . ?
C43 C39 C40 C41 4.1(7) . . . . ?
N11 C39 C40 C41 -176.4(4) . . . . ?
C42 N13 C41 C40 -1.9(7) . . . . ?
Fe2 N13 C41 C40 167.2(4) 2_655 . . . ?
C39 C40 C41 N13 -2.1(8) . . . . ?
C41 N13 C42 C43 4.0(7) . . . . ?
Fe2 N13 C42 C43 -165.6(4) 2_655 . . . ?
C40 C39 C43 C42 -2.2(7) . . . . ?
N11 C39 C43 C42 178.3(4) . . . . ?
N13 C42 C43 C39 -1.9(7) . . . . ?
Fe2 N14 C44 Se5 -152(2) . . . . ?
Fe2 N14 C44 Se4 29(3) . . . . ?
Fe2 N14 C44 Se6 -162.1(17) . . . . ?
Se4 Se5 C44 N14 -179(100) . . . . ?
Se4 Se5 C44 Se6 -162(3) . . . . ?
Se5 Se4 C44 N14 179.7(12) . . . . ?
Se6 Se4 C44 N14 174.4(12) . . . . ?
Se6 Se4 C44 Se5 -5.3(8) . . . . ?
Se5 Se4 C44 Se6 5.3(8) . . . . ?

_refine_diff_density_max         1.287
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.213
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.047 0.000 0.500 567 130 ' '
2 0.172 0.500 0.000 567 129 ' '
_platon_squeeze_details          
;
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1946255'
loop_
_audit_author_name
_audit_author_address
'Kil Sik Min'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H45 Fe N14 O3 Se2'
_chemical_formula_weight         1055.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3685 1.0547 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.5348 2.8072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6220(19)
_cell_length_b                   14.689(3)
_cell_length_c                   19.691(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                90
_cell_volume                     2743.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    38256
_cell_measurement_theta_min      0.46
_cell_measurement_theta_max      29.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.252
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19072
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         29.606
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5381
_reflns_number_gt                4563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1751P)²+4.5218P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5381
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2712
_refine_ls_wR_factor_gt          0.2648
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.0000 0.0322(3) Uani 1 2 d S . P . .
Se1 Se 0.92662(12) 0.19628(14) 0.03484(7) 0.0958(6) Uani 0.8 1 d . . P . .
Se2 Se 0.8665(9) 0.2490(6) 0.0360(3) 0.117(3) Uani 0.2 1 d . . P . .
N1 N 0.6519(4) -0.0890(3) 0.06679(19) 0.0406(8) Uani 1 1 d . . . . .
N2 N 0.9472(4) -0.2157(3) 0.22059(19) 0.0409(8) Uani 1 1 d . . . . .
N3 N 1.3785(5) -0.2435(5) 0.2108(4) 0.0819(17) Uani 1 1 d . . . . .
N4 N 1.1490(10) -0.5110(4) 0.2026(5) 0.097(2) Uani 1 1 d . . . . .
N5 N 0.8516(5) -0.3431(3) 0.2756(2) 0.0467(9) Uani 1 1 d . . . . .
N6 N 0.6027(4) -0.4508(2) 0.41309(19) 0.0408(8) Uani 1 1 d . . . . .
N7 N 0.6492(4) 0.1090(3) 0.0168(2) 0.0451(9) Uani 1 1 d . . . . .
C1 C 0.8915(4) -0.1247(3) 0.1153(2) 0.0377(9) Uani 1 1 d . . . . .
H1 H 0.9867 -0.1172 0.1133 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7913(4) -0.0824(3) 0.0681(2) 0.0409(9) Uani 1 1 d . . . . .
H2 H 0.8221 -0.0465 0.0347 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6122(5) -0.1455(3) 0.1141(3) 0.0458(10) Uani 1 1 d . . . . .
H3 H 0.5162 -0.1542 0.1132 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7045(5) -0.1908(3) 0.1635(3) 0.0439(10) Uani 1 1 d . . . . .
H4 H 0.6705 -0.2289 0.1946 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8496(4) -0.1793(3) 0.1667(2) 0.0360(9) Uani 1 1 d . . . . .
C6 C 1.0922(4) -0.2227(3) 0.2165(2) 0.0411(10) Uani 1 1 d . . . . .
C7 C 1.1958(6) -0.1978(4) 0.2711(3) 0.0583(13) Uani 1 1 d . . . . .
H7 H 1.1719 -0.1728 0.3109 0.070 Uiso 1 1 calc R U . . .
C8 C 1.3355(7) -0.2108(5) 0.2650(4) 0.0776(19) Uani 1 1 d . . . . .
H8 H 1.4037 -0.1950 0.3024 0.093 Uiso 1 1 calc R U . . .
C9 C 1.2785(6) -0.2651(5) 0.1584(4) 0.0693(17) Uani 1 1 d . . . . .
H9 H 1.3073 -0.2877 0.1189 0.083 Uiso 1 1 calc R U . . .
C10 C 1.1352(5) -0.2570(4) 0.1574(3) 0.0502(11) Uani 1 1 d . . . . .
H10 H 1.0702 -0.2736 0.1189 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8975(5) -0.2472(3) 0.2817(2) 0.0409(9) Uani 1 1 d . . . . .
H11A H 0.8192 -0.2095 0.2898 0.049 Uiso 1 1 calc R U . . .
H11B H 0.9724 -0.2409 0.3211 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0837(7) -0.4175(4) 0.2888(3) 0.0686(17) Uani 1 1 d . . . . .
H12 H 1.1087 -0.3912 0.3321 0.082 Uiso 1 1 calc R U . . .
C13 C 1.1783(9) -0.4705(5) 0.2620(5) 0.089(2) Uani 1 1 d . . . . .
H13 H 1.2680 -0.4780 0.2877 0.106 Uiso 1 1 calc R U . . .
C14 C 1.0215(12) -0.5008(6) 0.1663(5) 0.100(3) Uani 1 1 d . . . . .
H14 H 0.9989 -0.5306 0.1242 0.120 Uiso 1 1 calc R U . . .
C15 C 0.9169(8) -0.4453(5) 0.1898(4) 0.0790(19) Uani 1 1 d . . . . .
H15 H 0.8278 -0.4386 0.1634 0.095 Uiso 1 1 calc R U . . .
C16 C 0.9503(6) -0.4031(3) 0.2509(3) 0.0543(13) Uani 1 1 d . . . . .
C17 C 0.7681(5) -0.3781(3) 0.3204(2) 0.0405(9) Uani 1 1 d . . . . .
C18 C 0.6833(5) -0.3226(3) 0.3543(3) 0.0508(12) Uani 1 1 d . . . . .
H18 H 0.6808 -0.2600 0.3470 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6035(5) -0.3616(3) 0.3984(3) 0.0485(11) Uani 1 1 d . . . . .
H19 H 0.5463 -0.3235 0.4195 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6839(6) -0.5031(3) 0.3802(3) 0.0474(11) Uani 1 1 d . . . . .
H20 H 0.6856 -0.5654 0.3890 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7650(5) -0.4708(3) 0.3341(3) 0.0484(11) Uani 1 1 d . . . . .
H21 H 0.8176 -0.5110 0.3122 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7534(6) 0.1471(4) 0.0245(2) 0.0541(12) Uani 1 1 d . . . . .
C23 C 1.5039(12) 0.0002(8) 0.3289(8) 0.143(5) Uani 1 1 d . . . . .
H23A H 1.4872 0.0137 0.2805 0.215 Uiso 1 1 calc R U . . .
H23B H 1.5395 0.0535 0.3542 0.215 Uiso 1 1 calc R U . . .
H23C H 1.4171 -0.0182 0.3428 0.215 Uiso 1 1 calc R U . . .
O1 O 1.6094(10) -0.0749(8) 0.3432(6) 0.180(4) Uani 1 1 d . . . . .
H1A H 1.6846 -0.0583 0.3330 0.270 Uiso 1 1 calc R U . . .
O2 O 0.208(3) 0.135(2) 0.5040(18) 0.270(17) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 2.138(4) 3_655 ?
Fe1 N7 2.138(4) . ?
Fe1 N1 2.219(3) 3_655 ?
Fe1 N1 2.219(3) . ?
Fe1 N6 2.236(3) 2_655 ?
Fe1 N6 2.236(3) 4 ?
Se1 Se2 0.968(10) . ?
Se1 C22 1.796(5) . ?
Se2 C22 1.841(8) . ?
N1 C2 1.341(5) . ?
N1 C3 1.350(6) . ?
N2 C5 1.398(5) . ?
N2 C6 1.414(5) . ?
N2 C11 1.445(5) . ?
N3 C8 1.301(10) . ?
N3 C9 1.324(10) . ?
N4 C13 1.301(12) . ?
N4 C14 1.320(13) . ?
N5 C17 1.389(5) . ?
N5 C16 1.439(6) . ?
N5 C11 1.475(6) . ?
N6 C20 1.339(6) . ?
N6 C19 1.342(6) . ?
N6 Fe1 2.236(3) 2_645 ?
N7 C22 1.136(7) . ?
C1 C2 1.370(6) . ?
C1 C5 1.404(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C6 C7 1.385(7) . ?
C6 C10 1.394(7) . ?
C7 C8 1.382(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.370(8) . ?
C12 C16 1.387(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.431(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(9) . ?
C15 H15 0.9300 . ?
C17 C21 1.390(7) . ?
C17 C18 1.399(6) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 O1 1.494(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1 H1A 0.8200 . ?

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
N7 Fe1 N7 180.0 3_655 . ?
N7 Fe1 N1 89.54(15) 3_655 3_655 ?
N7 Fe1 N1 90.46(15) . 3_655 ?
N7 Fe1 N1 90.46(15) 3_655 . ?
N7 Fe1 N1 89.54(15) . . ?
N1 Fe1 N1 180.0 3_655 . ?
N7 Fe1 N6 89.33(14) 3_655 2_655 ?
N7 Fe1 N6 90.67(14) . 2_655 ?
N1 Fe1 N6 86.04(13) 3_655 2_655 ?
N1 Fe1 N6 93.96(13) . 2_655 ?
N7 Fe1 N6 90.67(14) 3_655 4 ?
N7 Fe1 N6 89.33(14) . 4 ?
N1 Fe1 N6 93.96(13) 3_655 4 ?
N1 Fe1 N6 86.04(13) . 4 ?
N6 Fe1 N6 180.00(16) 2_655 4 ?
Se2 Se1 C22 77.1(4) . . ?
Se1 Se2 C22 72.0(4) . . ?
C2 N1 C3 115.5(4) . . ?
C2 N1 Fe1 121.7(3) . . ?
C3 N1 Fe1 122.4(3) . . ?
C5 N2 C6 121.8(3) . . ?
C5 N2 C11 118.7(3) . . ?
C6 N2 C11 119.5(3) . . ?
C8 N3 C9 116.0(5) . . ?
C13 N4 C14 118.4(7) . . ?
C17 N5 C16 118.3(4) . . ?
C17 N5 C11 119.9(4) . . ?
C16 N5 C11 114.0(4) . . ?
C20 N6 C19 115.6(4) . . ?
C20 N6 Fe1 123.6(3) . 2_645 ?
C19 N6 Fe1 120.0(3) . 2_645 ?
C22 N7 Fe1 160.7(4) . . ?
C2 C1 C5 119.6(4) . . ?
C2 C1 H1 120.2 . . ?
C5 C1 H1 120.2 . . ?
N1 C2 C1 124.6(4) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N1 C3 C4 124.2(4) . . ?
N1 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 N2 121.8(4) . . ?
C4 C5 C1 116.3(4) . . ?
N2 C5 C1 121.9(4) . . ?
C7 C6 C10 117.8(5) . . ?
C7 C6 N2 121.6(5) . . ?
C10 C6 N2 120.6(4) . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N3 C8 C7 124.8(6) . . ?
N3 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
N3 C9 C10 125.7(6) . . ?
N3 C9 H9 117.2 . . ?
C10 C9 H9 117.2 . . ?
C9 C10 C6 117.1(5) . . ?
C9 C10 H10 121.4 . . ?
C6 C10 H10 121.4 . . ?
N2 C11 N5 112.0(4) . . ?
N2 C11 H11A 109.2 . . ?
N5 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N5 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C16 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C16 C12 H12 120.2 . . ?
N4 C13 C12 123.3(9) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N4 C14 C15 122.0(8) . . ?
N4 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.5(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C12 118.1(6) . . ?
C15 C16 N5 120.9(6) . . ?
C12 C16 N5 121.0(5) . . ?
N5 C17 C21 121.3(4) . . ?
N5 C17 C18 122.3(4) . . ?
C21 C17 C18 116.4(4) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N6 C19 C18 124.4(4) . . ?
N6 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N6 C20 C21 124.2(4) . . ?
N6 C20 H20 117.9 . . ?
C21 C20 H20 117.9 . . ?
C20 C21 C17 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C17 C21 H21 120.0 . . ?
N7 C22 Se1 174.0(5) . . ?
N7 C22 Se2 155.1(6) . . ?
Se1 C22 Se2 30.8(3) . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 O1 H1A 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
C3 N1 C2 C1 -3.3(7) . . . . ?
Fe1 N1 C2 C1 169.4(4) . . . . ?
C5 C1 C2 N1 0.0(7) . . . . ?
C2 N1 C3 C4 3.2(7) . . . . ?
Fe1 N1 C3 C4 -169.4(4) . . . . ?
N1 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 N2 172.7(5) . . . . ?
C3 C4 C5 C1 -3.5(7) . . . . ?
C6 N2 C5 C4 165.3(4) . . . . ?
C11 N2 C5 C4 -14.4(6) . . . . ?
C6 N2 C5 C1 -18.8(6) . . . . ?
C11 N2 C5 C1 161.6(4) . . . . ?
C2 C1 C5 C4 3.5(6) . . . . ?
C2 C1 C5 N2 -172.7(4) . . . . ?
C5 N2 C6 C7 135.2(5) . . . . ?
C11 N2 C6 C7 -45.1(6) . . . . ?
C5 N2 C6 C10 -46.1(6) . . . . ?
C11 N2 C6 C10 133.6(4) . . . . ?
C10 C6 C7 C8 -2.1(7) . . . . ?
N2 C6 C7 C8 176.7(5) . . . . ?
C9 N3 C8 C7 0.1(11) . . . . ?
C6 C7 C8 N3 1.4(10) . . . . ?
C8 N3 C9 C10 -1.0(10) . . . . ?
N3 C9 C10 C6 0.3(9) . . . . ?
C7 C6 C10 C9 1.3(7) . . . . ?
N2 C6 C10 C9 -177.5(4) . . . . ?
C5 N2 C11 N5 87.8(5) . . . . ?
C6 N2 C11 N5 -91.8(5) . . . . ?
C17 N5 C11 N2 -163.4(4) . . . . ?
C16 N5 C11 N2 47.9(5) . . . . ?
C14 N4 C13 C12 -0.4(11) . . . . ?
C16 C12 C13 N4 -1.7(10) . . . . ?
C13 N4 C14 C15 1.5(12) . . . . ?
N4 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C12 -1.6(9) . . . . ?
C14 C15 C16 N5 177.0(5) . . . . ?
C13 C12 C16 C15 2.6(8) . . . . ?
C13 C12 C16 N5 -176.0(5) . . . . ?
C17 N5 C16 C15 96.0(6) . . . . ?
C11 N5 C16 C15 -114.8(6) . . . . ?
C17 N5 C16 C12 -85.4(6) . . . . ?
C11 N5 C16 C12 63.8(6) . . . . ?
C16 N5 C17 C21 -8.7(7) . . . . ?
C11 N5 C17 C21 -156.1(5) . . . . ?
C16 N5 C17 C18 171.2(5) . . . . ?
C11 N5 C17 C18 23.8(7) . . . . ?
N5 C17 C18 C19 -179.7(5) . . . . ?
C21 C17 C18 C19 0.2(8) . . . . ?
C20 N6 C19 C18 -1.7(8) . . . . ?
Fe1 N6 C19 C18 168.5(4) 2_645 . . . ?
C17 C18 C19 N6 1.5(9) . . . . ?
C19 N6 C20 C21 0.2(8) . . . . ?
Fe1 N6 C20 C21 -169.6(4) 2_645 . . . ?
N6 C20 C21 C17 1.4(9) . . . . ?
N5 C17 C21 C20 178.3(5) . . . . ?
C18 C17 C21 C20 -1.5(8) . . . . ?
Fe1 N7 C22 Se2 175.4(7) . . . . ?
Se1 Se2 C22 N7 -177.7(10) . . . . ?

_refine_diff_density_max         1.466
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.135
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.000 0.500 177 25 ' '
2 -0.022 0.500 0.000 177 25 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-2
