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

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

data_Mn-NCS
_database_code_depnum_ccdc_archive 'CCDC 1993833'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Sekine'
;Kumamoto University
Japan
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Mn N6 S2'
_chemical_formula_sum            'C30 H22 Mn N6 S2'
_chemical_formula_weight         585.59
_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'
Mn Mn 0.3368 0.7283 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8615(9)
_cell_length_b                   13.3685(10)
_cell_length_c                   15.6695(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.248(2)
_cell_angle_gamma                90
_cell_volume                     2659.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15670
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCORE, RIGAKU(1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4258
_reflns_number_total             6077
_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_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.071
_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)+(0.0773P)²+4.7946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1950
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C2(H2), C22(H22), C5(H5), C16(H16), C8(H8), C19(H19),
 C20(H20), C23(H23), C6(H6), C9(H9)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.50699(5) 0.64277(5) 0.75392(4) 0.0250(2) Uani 1 1 d . . . . .
S1 S 0.87580(9) 0.62104(9) 0.70419(7) 0.0319(3) Uani 1 1 d . . . . .
S2 S 0.13329(9) 0.64011(9) 0.78511(8) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.5575(3) 0.5333(3) 0.8667(2) 0.0274(8) Uani 1 1 d . . . . .
N3 N 0.4277(3) 0.5480(3) 0.6423(2) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.5426(3) 0.7367(3) 0.8778(2) 0.0317(9) Uani 1 1 d . . . . .
N4 N 0.5113(3) 0.7347(3) 0.6278(2) 0.0311(9) Uani 1 1 d . . . . .
N5 N 0.6712(3) 0.6170(3) 0.7419(2) 0.0358(9) Uani 1 1 d . . . . .
N6 N 0.3440(3) 0.6692(3) 0.7675(2) 0.0371(9) Uani 1 1 d . . . . .
C29 C 0.7559(4) 0.6184(3) 0.7260(3) 0.0263(9) Uani 1 1 d . . . . .
C30 C 0.2563(3) 0.6569(3) 0.7755(3) 0.0256(9) Uani 1 1 d . . . . .
C26 C 0.4090(3) 0.5935(3) 0.5639(3) 0.0289(10) Uani 1 1 d . . . . .
C11 C 0.6009(4) 0.6864(3) 0.9453(3) 0.0295(10) Uani 1 1 d . . . . .
C12 C 0.6094(3) 0.5792(3) 0.9384(3) 0.0278(9) Uani 1 1 d . . . . .
C25 C 0.4517(4) 0.6929(3) 0.5564(3) 0.0300(10) Uani 1 1 d . . . . .
C1 C 0.5637(4) 0.4342(3) 0.8608(3) 0.0325(10) Uani 1 1 d . . . . .
C24 C 0.5624(4) 0.8209(3) 0.6185(3) 0.0346(11) Uani 1 1 d . . . . .
C4 C 0.6699(3) 0.5261(4) 1.0061(3) 0.0311(10) Uani 1 1 d . . . . .
C3 C 0.6731(4) 0.4210(4) 0.9991(3) 0.0353(11) Uani 1 1 d . . . . .
H3 H 0.712136 0.382145 1.043940 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3849(4) 0.4582(3) 0.6513(3) 0.0338(11) Uani 1 1 d . . . . .
C27 C 0.4006(4) 0.4161(3) 0.7421(3) 0.0347(11) Uani 1 1 d . . . . .
H27A H 0.355583 0.356132 0.743036 0.042 Uiso 1 1 calc R U . . .
H27B H 0.377408 0.466365 0.781467 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5159(4) 0.3873(4) 0.7758(3) 0.0376(11) Uani 1 1 d . . . . .
H13A H 0.519960 0.313678 0.782228 0.045 Uiso 1 1 calc R U . . .
H13B H 0.559240 0.406317 0.731568 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4340(4) 0.7413(3) 0.4756(3) 0.0331(10) Uani 1 1 d . . . . .
C17 C 0.3112(4) 0.4511(4) 0.5016(3) 0.0365(11) Uani 1 1 d . . . . .
H17 H 0.273970 0.416178 0.453336 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6387(4) 0.8606(4) 0.6924(3) 0.0409(12) Uani 1 1 d . . . . .
H28A H 0.634598 0.820685 0.744175 0.061 Uiso 1 1 calc R U . . .
H28B H 0.621547 0.930419 0.703032 0.061 Uiso 1 1 calc R U . . .
H28C H 0.710220 0.856722 0.678440 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6195(4) 0.3755(3) 0.9272(3) 0.0357(11) Uani 1 1 d . . . . .
H2 H 0.620032 0.304700 0.922080 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4833(4) 0.8344(4) 0.4688(3) 0.0394(12) Uani 1 1 d . . . . .
H22 H 0.471906 0.870442 0.415838 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3497(4) 0.5482(3) 0.4915(3) 0.0320(10) Uani 1 1 d . . . . .
C5 C 0.7264(4) 0.5778(4) 1.0794(3) 0.0374(11) Uani 1 1 d . . . . .
H5 H 0.771503 0.541831 1.122731 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6507(4) 0.7335(4) 1.0211(3) 0.0357(11) Uani 1 1 d . . . . .
C10 C 0.5256(4) 0.8341(4) 0.8879(3) 0.0388(11) Uani 1 1 d . . . . .
C16 C 0.3280(4) 0.4077(4) 0.5810(3) 0.0390(12) Uani 1 1 d . . . . .
H16 H 0.300849 0.342771 0.588652 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6330(4) 0.8369(4) 1.0285(3) 0.0433(12) Uani 1 1 d . . . . .
H8 H 0.664001 0.872260 1.078772 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3296(4) 0.6017(4) 0.4110(3) 0.0387(12) Uani 1 1 d . . . . .
H19 H 0.287732 0.571634 0.362258 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3693(4) 0.6941(4) 0.4038(3) 0.0396(12) Uani 1 1 d . . . . .
H20 H 0.354125 0.728532 0.350192 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5473(4) 0.8720(4) 0.5385(3) 0.0397(12) Uani 1 1 d . . . . .
H23 H 0.582630 0.933674 0.533622 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7153(4) 0.6778(4) 1.0868(3) 0.0402(12) Uani 1 1 d . . . . .
H6 H 0.751068 0.711425 1.136351 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5710(4) 0.8858(4) 0.9629(3) 0.0451(13) Uani 1 1 d . . . . .
H9 H 0.558305 0.955372 0.967862 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4529(4) 0.8883(4) 0.8191(4) 0.0450(13) Uani 1 1 d . . . . .
H14A H 0.444699 0.849623 0.765326 0.068 Uiso 1 1 calc R U . . .
H14B H 0.482335 0.954185 0.809574 0.068 Uiso 1 1 calc R U . . .
H14C H 0.384068 0.896468 0.837458 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 N1 2.306(4) . ?
Mn01 N3 2.265(4) . ?
Mn01 N2 2.295(4) . ?
Mn01 N4 2.335(4) . ?
Mn01 N5 2.178(4) . ?
Mn01 N6 2.170(4) . ?
S1 C29 1.633(5) . ?
S2 C30 1.629(5) . ?
N1 C12 1.357(5) . ?
N1 C1 1.332(6) . ?
N3 C26 1.357(5) . ?
N3 C15 1.337(6) . ?
N2 C11 1.370(6) . ?
N2 C10 1.335(6) . ?
N4 C25 1.370(6) . ?
N4 C24 1.347(6) . ?
N5 C29 1.155(6) . ?
N6 C30 1.166(6) . ?
C26 C25 1.450(6) . ?
C26 C18 1.399(6) . ?
C11 C12 1.443(6) . ?
C11 C7 1.404(6) . ?
C12 C4 1.404(6) . ?
C25 C21 1.407(6) . ?
C1 C13 1.510(6) . ?
C1 C2 1.405(6) . ?
C24 C28 1.490(7) . ?
C24 C23 1.413(7) . ?
C4 C3 1.412(7) . ?
C4 C5 1.433(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.365(6) . ?
C15 C27 1.513(6) . ?
C15 C16 1.396(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C13 1.541(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 C22 1.409(6) . ?
C21 C20 1.434(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(7) . ?
C17 C16 1.358(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.355(7) . ?
C18 C19 1.437(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.351(7) . ?
C7 C8 1.409(7) . ?
C7 C6 1.424(7) . ?
C10 C9 1.407(7) . ?
C10 C14 1.495(7) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.362(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.348(7) . ?
C20 H20 0.9500 . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 Mn01 N4 160.13(13) . . ?
N3 Mn01 N1 105.84(13) . . ?
N3 Mn01 N2 164.34(13) . . ?
N3 Mn01 N4 73.13(13) . . ?
N2 Mn01 N1 72.87(13) . . ?
N2 Mn01 N4 113.54(13) . . ?
N5 Mn01 N1 78.97(14) . . ?
N5 Mn01 N3 99.61(14) . . ?
N5 Mn01 N2 95.46(14) . . ?
N5 Mn01 N4 81.64(14) . . ?
N6 Mn01 N1 100.70(14) . . ?
N6 Mn01 N3 81.09(14) . . ?
N6 Mn01 N2 83.82(14) . . ?
N6 Mn01 N4 98.74(14) . . ?
N6 Mn01 N5 179.28(15) . . ?
C12 N1 Mn01 112.8(3) . . ?
C1 N1 Mn01 126.2(3) . . ?
C1 N1 C12 118.7(4) . . ?
C26 N3 Mn01 116.1(3) . . ?
C15 N3 Mn01 124.2(3) . . ?
C15 N3 C26 118.8(4) . . ?
C11 N2 Mn01 113.2(3) . . ?
C10 N2 Mn01 128.3(3) . . ?
C10 N2 C11 117.9(4) . . ?
C25 N4 Mn01 113.0(3) . . ?
C24 N4 Mn01 128.4(3) . . ?
C24 N4 C25 118.6(4) . . ?
C29 N5 Mn01 167.6(4) . . ?
C30 N6 Mn01 162.5(4) . . ?
N5 C29 S1 179.5(4) . . ?
N6 C30 S2 179.2(4) . . ?
N3 C26 C25 118.1(4) . . ?
N3 C26 C18 122.3(4) . . ?
C18 C26 C25 119.7(4) . . ?
N2 C11 C12 117.9(4) . . ?
N2 C11 C7 123.5(4) . . ?
C7 C11 C12 118.6(4) . . ?
N1 C12 C11 118.5(4) . . ?
N1 C12 C4 122.5(4) . . ?
C4 C12 C11 119.0(4) . . ?
N4 C25 C26 118.4(4) . . ?
N4 C25 C21 122.4(4) . . ?
C21 C25 C26 119.1(4) . . ?
N1 C1 C13 117.0(4) . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 C13 120.6(4) . . ?
N4 C24 C28 119.5(4) . . ?
N4 C24 C23 120.7(4) . . ?
C23 C24 C28 119.7(4) . . ?
C12 C4 C3 117.6(4) . . ?
C12 C4 C5 120.7(4) . . ?
C3 C4 C5 121.7(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
N3 C15 C27 116.0(4) . . ?
N3 C15 C16 121.6(4) . . ?
C16 C15 C27 122.4(4) . . ?
C15 C27 H27A 109.0 . . ?
C15 C27 H27B 109.0 . . ?
C15 C27 C13 113.0(4) . . ?
H27A C27 H27B 107.8 . . ?
C13 C27 H27A 109.0 . . ?
C13 C27 H27B 109.0 . . ?
C1 C13 C27 115.6(4) . . ?
C1 C13 H13A 108.4 . . ?
C1 C13 H13B 108.4 . . ?
C27 C13 H13A 108.4 . . ?
C27 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C25 C21 C22 117.7(4) . . ?
C25 C21 C20 119.5(4) . . ?
C22 C21 C20 122.8(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C26 C18 C17 117.6(4) . . ?
C26 C18 C19 119.6(4) . . ?
C17 C18 C19 122.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C11 C7 C8 116.8(5) . . ?
C11 C7 C6 120.7(4) . . ?
C8 C7 C6 122.4(4) . . ?
N2 C10 C9 121.6(5) . . ?
N2 C10 C14 118.9(4) . . ?
C9 C10 C14 119.5(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Mn01 N1 C12 C11 17.2(5) . . . . ?
Mn01 N1 C12 C4 -163.5(3) . . . . ?
Mn01 N1 C1 C13 -11.2(6) . . . . ?
Mn01 N1 C1 C2 163.5(3) . . . . ?
Mn01 N3 C26 C25 7.1(5) . . . . ?
Mn01 N3 C26 C18 -172.2(3) . . . . ?
Mn01 N3 C15 C27 -5.6(6) . . . . ?
Mn01 N3 C15 C16 173.5(4) . . . . ?
Mn01 N2 C11 C12 -15.0(5) . . . . ?
Mn01 N2 C11 C7 166.3(3) . . . . ?
Mn01 N2 C10 C9 -166.5(4) . . . . ?
Mn01 N2 C10 C14 16.1(6) . . . . ?
Mn01 N4 C25 C26 -9.5(5) . . . . ?
Mn01 N4 C25 C21 173.0(3) . . . . ?
Mn01 N4 C24 C28 9.1(6) . . . . ?
Mn01 N4 C24 C23 -173.3(3) . . . . ?
N1 C12 C4 C3 -1.9(6) . . . . ?
N1 C12 C4 C5 177.9(4) . . . . ?
N1 C1 C13 C27 -52.8(6) . . . . ?
N1 C1 C2 C3 -2.7(7) . . . . ?
N3 C26 C25 N4 1.9(6) . . . . ?
N3 C26 C25 C21 179.5(4) . . . . ?
N3 C26 C18 C17 -1.6(7) . . . . ?
N3 C26 C18 C19 177.8(4) . . . . ?
N3 C15 C27 C13 -68.7(5) . . . . ?
N3 C15 C16 C17 -2.6(8) . . . . ?
N2 C11 C12 N1 -1.6(6) . . . . ?
N2 C11 C12 C4 179.1(4) . . . . ?
N2 C11 C7 C8 4.0(7) . . . . ?
N2 C11 C7 C6 -176.2(4) . . . . ?
N2 C10 C9 C8 -0.9(8) . . . . ?
N4 C25 C21 C22 2.4(7) . . . . ?
N4 C25 C21 C20 -178.9(4) . . . . ?
N4 C24 C23 C22 -1.7(7) . . . . ?
C26 N3 C15 C27 -174.5(4) . . . . ?
C26 N3 C15 C16 4.5(7) . . . . ?
C26 C25 C21 C22 -175.1(4) . . . . ?
C26 C25 C21 C20 3.6(6) . . . . ?
C26 C18 C19 C20 1.6(7) . . . . ?
C11 N2 C10 C9 3.8(7) . . . . ?
C11 N2 C10 C14 -173.5(4) . . . . ?
C11 C12 C4 C3 177.4(4) . . . . ?
C11 C12 C4 C5 -2.8(6) . . . . ?
C11 C7 C8 C9 -0.9(7) . . . . ?
C11 C7 C6 C5 -3.0(7) . . . . ?
C12 N1 C1 C13 -172.9(4) . . . . ?
C12 N1 C1 C2 1.9(7) . . . . ?
C12 C11 C7 C8 -174.7(4) . . . . ?
C12 C11 C7 C6 5.0(7) . . . . ?
C12 C4 C3 C2 1.1(7) . . . . ?
C12 C4 C5 C6 5.0(7) . . . . ?
C25 N4 C24 C28 -171.9(4) . . . . ?
C25 N4 C24 C23 5.7(6) . . . . ?
C25 C26 C18 C17 179.1(4) . . . . ?
C25 C26 C18 C19 -1.5(7) . . . . ?
C25 C21 C22 C23 1.7(7) . . . . ?
C25 C21 C20 C19 -3.5(7) . . . . ?
C1 N1 C12 C11 -178.8(4) . . . . ?
C1 N1 C12 C4 0.4(6) . . . . ?
C24 N4 C25 C26 171.4(4) . . . . ?
C24 N4 C25 C21 -6.1(6) . . . . ?
C4 C3 C2 C1 1.1(7) . . . . ?
C4 C5 C6 C7 -2.0(7) . . . . ?
C3 C4 C5 C6 -175.2(5) . . . . ?
C15 N3 C26 C25 177.0(4) . . . . ?
C15 N3 C26 C18 -2.4(6) . . . . ?
C15 C27 C13 C1 125.3(4) . . . . ?
C27 C15 C16 C17 176.4(5) . . . . ?
C13 C1 C2 C3 171.9(4) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C17 C18 C19 C20 -179.0(5) . . . . ?
C28 C24 C23 C22 175.9(5) . . . . ?
C2 C1 C13 C27 132.3(5) . . . . ?
C22 C21 C20 C19 175.1(5) . . . . ?
C18 C26 C25 N4 -178.7(4) . . . . ?
C18 C26 C25 C21 -1.1(6) . . . . ?
C18 C17 C16 C15 -1.5(8) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C5 C4 C3 C2 -178.8(4) . . . . ?
C7 C11 C12 N1 177.2(4) . . . . ?
C7 C11 C12 C4 -2.1(6) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C10 N2 C11 C12 173.2(4) . . . . ?
C10 N2 C11 C7 -5.5(7) . . . . ?
C16 C15 C27 C13 112.3(5) . . . . ?
C16 C17 C18 C26 3.5(7) . . . . ?
C16 C17 C18 C19 -175.9(5) . . . . ?
C8 C7 C6 C5 176.7(5) . . . . ?
C20 C21 C22 C23 -176.9(5) . . . . ?
C6 C7 C8 C9 179.4(5) . . . . ?
C14 C10 C9 C8 176.5(5) . . . . ?

_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_Fe-NCSe
_database_code_depnum_ccdc_archive 'CCDC 1993836'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Sekine' 'Kumamoto University'
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Fe N6 Se2'
_chemical_formula_sum            'C30 H18 Fe N6 Se2'
_chemical_formula_weight         680.313
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'
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 0.84937 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'
Se -0.08118 2.30845 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'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'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   13.077(15)
_cell_length_b                   13.726(15)
_cell_length_c                   15.620(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.177(19)
_cell_angle_gamma                90
_cell_volume                     2775(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      6.464
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       needle
_exptl_crystal_F_000             1353.677
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.9829
_diffrn_reflns_Laue_measured_fraction_max 0.9752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8534
_diffrn_reflns_point_group_measured_fraction_full 0.9829
_diffrn_reflns_point_group_measured_fraction_max 0.9752
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9752
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1922
_reflns_number_total             3110
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.5242
_refine_diff_density_min         -1.3834
_refine_diff_density_rms         0.2092
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.3034
_refine_ls_goodness_of_fit_ref   1.1974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1008
_refine_ls_restrained_S_all      1.1974
_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)+(0.0687P)²+15.6759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C10B) = Uanis(C13A) = Uanis(C5A) = Uanis(C3) = Uanis(C17) =
Uanis(C7B) = Uanis(C11A) = Uanis(C2B) = Uanis(C8B) = Uanis(C4B) = Uanis(N2B) =
Uanis(C9)
Uanis(C2A) = Uanis(C1) = Uanis(C4A) = Uanis(C13B) = Uanis(C5B) = Uanis(C2) =
Uanis(C6) = Uanis(N2A) = Uanis(C10A) = Uanis(C11B) = Uanis(C7A) = Uanis(C12B) =
Uanis(C9B) = Uanis(C8A)
3. Others
 Fixed Sof: C2A(0.5) C1(0.5) H1(0.5) C4A(0.5) H4A(0.5) C5B(0.5) C6(0.5)
 N2A(0.5) C10A(0.5) C7A(0.5) H7A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C8A(0.5)
 H8A(0.5) C2(0.5) C14B(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C14A(0.5) H14d(0.5)
 H14e(0.5) H14f(0.5) C13B(0.5) C11B(0.5) H11B(0.5) C12B(0.5) H12B(0.5) C9B(0.5)
 C11A(0.5) H11A(0.5) C8B(0.5) H8B(0.5) C9(0.5) C10B(0.5) C17(0.5) C5A(0.5)
 C7B(0.5) H7B(0.5) C2B(0.5) C3(0.5) H3(0.5) C5(0.5) C4B(0.5) H4B(0.5) N2B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4A(H4A), C7A(H7A), C8A(H8A), C11B(H11B), C12B(H12B), C11A(H11A),
 C8B(H8B), C7B(H7B), C3(H3), C4B(H4B)
4.b Fitted hexagon refined as free rotating group:
 N1(C2A,C1,C4A,C5B,C6), C8B(C9,C10B,C17,C5A,C7B)
4.c Idealised Me refined as rotating group:
 C14B(H14a,H14b,H14c), C14A(H14d,H14e,H14f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Se1 Se 0.12494(7) 0.37447(7) 0.29398(6) 0.0683(4) Uani 1.000000 1 . . . .
Fe1 Fe 0.5 0.36146(11) 0.25 0.0504(5) Uani 1.000000 2 S T P .
N1 N 0.5630(5) 0.4580(4) 0.3594(4) 0.0562(17) Uani 1.000000 1 . . . .
C2A C 0.6007(9) 0.5506(5) 0.3460(5) 0.0698(17) Uani 0.500000 1 G . . 2
C1 C 0.6670(10) 0.5964(7) 0.4113(8) 0.0698(17) Uani 0.500000 1 G . . 2
H1 H 0.6927(10) 0.6597(7) 0.4022(8) 0.084(2) Uiso 0.500000 1 R . . 2
C4A C 0.6955(10) 0.5495(9) 0.4900(7) 0.0698(17) Uani 0.500000 1 G . . 2
H4A H 0.7407(10) 0.5807(9) 0.5346(7) 0.084(2) Uiso 0.500000 1 R . . 2
C5B C 0.6577(13) 0.4569(9) 0.5034(5) 0.0698(17) Uani 0.500000 1 G . . 2
C6 C 0.5915(11) 0.4111(6) 0.4381(5) 0.0698(17) Uani 0.500000 1 G . . 2
N3 N 0.3433(7) 0.3648(7) 0.2655(5) 0.090(3) Uani 1.000000 1 . . . .
C15 C 0.2581(7) 0.3686(7) 0.2763(5) 0.065(2) Uani 1.000000 1 . . . .
N2A N 0.5340(13) 0.2657(14) 0.3727(12) 0.0698(17) Uani 0.500000 1 . . . 2
C10A C 0.5887(17) 0.3073(15) 0.4411(12) 0.0698(17) Uani 0.500000 1 . . . 2
C7A C 0.7221(17) 0.4089(14) 0.5750(11) 0.0698(17) Uani 0.500000 1 . . . 2
H7A H 0.7742(17) 0.4422(14) 0.6125(11) 0.084(2) Uiso 0.500000 1 R . . 2
C12A C 0.4614(15) 0.1306(12) 0.4556(10) 0.0541(13) Uani 0.500000 1 . . . 1
H12A H 0.426(12) 0.083(12) 0.452(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C13A C 0.4432(15) 0.1841(12) 0.3764(10) 0.0541(13) Uani 0.500000 1 . . . 1
C8A C 0.7025(17) 0.3168(13) 0.5832(11) 0.0698(17) Uani 0.500000 1 . . . 2
H8A H 0.7329(17) 0.2842(13) 0.6341(11) 0.084(2) Uiso 0.500000 1 R . . 2
C2 C 0.5878(18) 0.5850(15) 0.2511(12) 0.0698(17) Uani 0.500000 1 . . . 2
C14B C 0.438(2) 0.1260(16) 0.3109(17) 0.084(7) Uani 0.500000 1 . . . 2
H14a H 0.371(4) 0.117(10) 0.331(4) 0.126(10) Uiso 0.500000 1 GR . . 2
H14b H 0.430(9) 0.167(5) 0.259(4) 0.126(10) Uiso 0.500000 1 GR . . 2
H14c H 0.465(6) 0.062(5) 0.297(7) 0.126(10) Uiso 0.500000 1 GR . . 2
C14A C 0.3653(17) 0.1468(14) 0.3039(13) 0.066(6) Uani 0.500000 1 . . . 1
H14d H 0.369(7) 0.186(6) 0.252(3) 0.099(8) Uiso 0.500000 1 GR . . 1
H14e H 0.380(6) 0.079(3) 0.292(5) 0.099(8) Uiso 0.500000 1 GR . . 1
H14f H 0.2959(19) 0.152(8) 0.320(3) 0.099(8) Uiso 0.500000 1 GR . . 1
C13B C 0.5103(18) 0.1723(14) 0.3797(11) 0.0698(17) Uani 0.500000 1 . . . 2
C11B C 0.6084(17) 0.1649(13) 0.5229(11) 0.0698(17) Uani 0.500000 1 . . . 2
H11B H 0.6353(17) 0.1271(13) 0.5719(11) 0.084(2) Uiso 0.500000 1 R . . 2
C12B C 0.5430(18) 0.1215(13) 0.4590(11) 0.0698(17) Uani 0.500000 1 . . . 2
H12B H 0.5188(18) 0.0573(13) 0.4669(11) 0.084(2) Uiso 0.500000 1 R . . 2
C9B C 0.6386(17) 0.2635(14) 0.5204(11) 0.0698(17) Uani 0.500000 1 . . . 2
C11A C 0.5269(14) 0.1667(12) 0.5242(10) 0.0541(13) Uani 0.500000 1 . . . 1
H11A H 0.5393(14) 0.1317(12) 0.5771(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C8B C 0.6371(10) 0.3028(7) 0.5863(5) 0.0541(13) Uani 0.500000 1 . . . 1
H8B H 0.6498(10) 0.2673(7) 0.6390(5) 0.0649(16) Uiso 0.500000 1 R . . 1
C9 C 0.5781(10) 0.2614(7) 0.5144(7) 0.0541(13) Uani 0.500000 1 G . . 1
C10B C 0.5595(9) 0.3133(8) 0.4373(6) 0.0541(13) Uani 0.500000 1 G . . 1
C17 C 0.5998(12) 0.4065(8) 0.4322(6) 0.0541(13) Uani 0.500000 1 G . . 1
C5A C 0.6587(12) 0.4478(7) 0.5041(7) 0.0541(13) Uani 0.500000 1 G . . 1
C7B C 0.6773(10) 0.3960(8) 0.5812(6) 0.0541(13) Uani 0.500000 1 G . . 1
H7B H 0.7176(10) 0.4242(8) 0.6304(6) 0.0649(16) Uiso 0.500000 1 R . . 1
C2B C 0.5647(14) 0.5580(12) 0.3609(10) 0.0541(13) Uani 0.500000 1 . . . 1
C3 C 0.6245(13) 0.6125(12) 0.4279(10) 0.0541(13) Uani 0.500000 1 . . . 1
H3 H 0.6336(13) 0.6808(12) 0.4222(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C5 C 0.5259(19) 0.6072(10) 0.2756(9) 0.072(6) Uani 0.500000 1 . . . 1
C4B C 0.6686(13) 0.5639(13) 0.5006(10) 0.0541(13) Uani 0.500000 1 . . . 1
H4B H 0.7045(13) 0.5987(13) 0.5482(10) 0.0649(16) Uiso 0.500000 1 R . . 1
N2B N 0.4937(11) 0.2691(12) 0.3670(10) 0.0541(13) Uani 0.500000 1 . . . 1


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 1.804(10) . ?
Fe1 N1 2.226(6) 2_655 ?
Fe1 N1 2.226(6) . ?
Fe1 N3 2.097(9) . ?
Fe1 N3 2.097(9) 2_655 ?
Fe1 N2A 2.314(18) . ?
Fe1 N2A 2.314(18) 2_655 ?
Fe1 N2B 2.236(17) . ?
Fe1 N2B 2.236(17) 2_655 ?
N1 C2A 1.3900 . ?
N1 C6 1.3900 . ?
N1 C17 1.366(10) . ?
N1 C2B 1.372(18) . ?
C2A C1 1.3900 . ?
C2A C2 1.54(2) . ?
C1 H1 0.9500 . ?
C1 C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5B 1.3900 . ?
C5B C6 1.3900 . ?
C5B C7A 1.458(19) . ?
C6 C10A 1.43(2) . ?
N3 C15 1.151(12) . ?
N2A C10A 1.33(2) . ?
N2A C13B 1.33(3) . ?
C10A C9B 1.45(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.30(3) . ?
C12A H12A 0.80(16) . ?
C12A C13A 1.43(2) . ?
C12A C11A 1.37(2) . ?
C13A C14A 1.50(2) . ?
C13A N2B 1.36(2) . ?
C8A H8A 0.9500 . ?
C8A C9B 1.40(3) . ?
C2 C5 1.52(3) 2_655 ?
C14B H14a 0.9800 . ?
C14B H14b 0.9800 . ?
C14B H14c 0.9800 . ?
C14B C13B 1.47(3) . ?
C14A H14d 0.9800 . ?
C14A H14e 0.9800 . ?
C14A H14f 0.9800 . ?
C13B C12B 1.43(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.36(3) . ?
C11B C9B 1.41(3) . ?
C12B H12B 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C9 1.481(18) . ?
C8B H8B 0.9500 . ?
C8B C9 1.3900 . ?
C8B C7B 1.3900 . ?
C9 C10B 1.3900 . ?
C10B C17 1.3900 . ?
C10B N2B 1.430(16) . ?
C17 C5A 1.3900 . ?
C5A C7B 1.3900 . ?
C5A C4B 1.600(19) . ?
C7B H7B 0.9500 . ?
C2B C3 1.43(2) . ?
C2B C5 1.52(2) . ?
C3 H3 0.9500 . ?
C3 C4B 1.37(2) . ?
C4B H4B 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 106.9(3) . 2_655 ?
N3 Fe1 N1 99.2(3) . . ?
N3 Fe1 N1 99.2(3) 2_655 2_655 ?
N3 Fe1 N1 79.3(3) . 2_655 ?
N3 Fe1 N1 79.3(3) 2_655 . ?
N3 Fe1 N3 177.5(5) 2_655 . ?
N2A Fe1 N1 168.6(5) . 2_655 ?
N2A Fe1 N1 72.3(5) . . ?
N2A Fe1 N1 168.6(5) 2_655 . ?
N2A Fe1 N1 72.3(5) 2_655 2_655 ?
N2A Fe1 N3 89.5(5) 2_655 2_655 ?
N2A Fe1 N3 91.9(5) . 2_655 ?
N2A Fe1 N3 89.5(5) . . ?
N2A Fe1 N3 91.9(5) 2_655 . ?
N2A Fe1 N2A 110.8(10) . 2_655 ?
N2B Fe1 N1 76.3(4) 2_655 2_655 ?
N2B Fe1 N1 155.9(4) 2_655 . ?
N2B Fe1 N1 76.3(4) . . ?
N2B Fe1 N1 155.9(4) . 2_655 ?
N2B Fe1 N3 76.6(4) . . ?
N2B Fe1 N3 104.9(4) . 2_655 ?
N2B Fe1 N3 76.6(4) 2_655 2_655 ?
N2B Fe1 N3 104.9(4) 2_655 . ?
N2B Fe1 N2A 13.1(6) . . ?
N2B Fe1 N2A 109.3(4) 2_655 . ?
N2B Fe1 N2A 109.3(4) . 2_655 ?
N2B Fe1 N2A 13.1(6) 2_655 2_655 ?
N2B Fe1 N2B 110.9(9) 2_655 . ?
C2A N1 Fe1 122.0 . 2_655 ?
C6 N1 Fe1 115.2 . 2_655 ?
C6 N1 C2A 120.0 . . ?
C17 N1 Fe1 112.2(6) . 2_655 ?
C17 N1 C2A 120.5(7) . . ?
C17 N1 C6 6.8(12) . . ?
C2B N1 Fe1 127.7(8) . 2_655 ?
C2B N1 C2A 23.5(9) . . ?
C2B N1 C6 116.5(8) . . ?
C2B N1 C17 120.0(10) . . ?
C1 C2A N1 120.0 . . ?
C2 C2A N1 115.6(10) . . ?
C2 C2A C1 122.6(10) . . ?
H1 C1 C2A 120.0(3) . . ?
C4A C1 C2A 120.0 . . ?
C4A C1 H1 120.0(3) . . ?
H4A C4A C1 120.0(3) . . ?
C5B C4A C1 120.0 . . ?
C5B C4A H4A 120.0(3) . . ?
C6 C5B C4A 120.0 . . ?
C7A C5B C4A 110.5(12) . . ?
C7A C5B C6 126.2(11) . . ?
C5B C6 N1 120.0 . . ?
C10A C6 N1 119.1(9) . . ?
C10A C6 C5B 116.3(10) . . ?
C15 N3 Fe1 177.8(7) . . ?
N3 C15 Se1 179.6(8) . . ?
C10A N2A Fe1 116.1(15) . 2_655 ?
C13B N2A Fe1 126.7(14) . 2_655 ?
C13B N2A C10A 117.0(17) . . ?
N2A C10A C6 114.6(16) . . ?
C9B C10A C6 115.7(16) . . ?
C9B C10A N2A 129.5(19) . . ?
H7A C7A C5B 122.8(10) . . ?
C8A C7A C5B 114.4(18) . . ?
C8A C7A H7A 122.8(12) . . ?
C13A C12A H12A 109(12) . . ?
C11A C12A H12A 130(12) . . ?
C11A C12A C13A 120.1(16) . . ?
C14A C13A C12A 119.3(16) . . ?
N2B C13A C12A 120.7(15) . . ?
N2B C13A C14A 120.0(15) . . ?
H8A C8A C7A 118.5(12) . . ?
C9B C8A C7A 123.1(18) . . ?
C9B C8A H8A 118.5(11) . . ?
C5 C2 C2A 107.2(18) 2_655 . ?
H14b C14B H14a 109.5 . . ?
H14c C14B H14a 109.5 . . ?
H14c C14B H14b 109.5 . . ?
C13B C14B H14a 109.5 . . ?
C13B C14B H14b 109.5 . . ?
C13B C14B H14c 109.5 . . ?
H14d C14A C13A 109.5 . . ?
H14e C14A C13A 109.5 . . ?
H14e C14A H14d 109.5 . . ?
H14f C14A C13A 109.5 . . ?
H14f C14A H14d 109.5 . . ?
H14f C14A H14e 109.5 . . ?
C14B C13B N2A 119.4(18) . . ?
C12B C13B N2A 119.8(18) . . ?
C12B C13B C14B 120.2(19) . . ?
C12B C11B H11B 118.3(11) . . ?
C9B C11B H11B 118.3(11) . . ?
C9B C11B C12B 123.4(17) . . ?
C11B C12B C13B 120.1(19) . . ?
H12B C12B C13B 120.0(12) . . ?
H12B C12B C11B 120.0(11) . . ?
C8A C9B C10A 122.2(17) . . ?
C11B C9B C10A 109.2(18) . . ?
C11B C9B C8A 128.5(17) . . ?
H11A C11A C12A 120.6(10) . . ?
C9 C11A C12A 118.7(14) . . ?
C9 C11A H11A 120.6(7) . . ?
C9 C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9 120.0 . . ?
C8B C9 C11A 118.8(9) . . ?
C10B C9 C11A 120.9(9) . . ?
C10B C9 C8B 120.0 . . ?
C17 C10B C9 120.0 . . ?
N2B C10B C9 117.4(9) . . ?
N2B C10B C17 122.6(9) . . ?
C10B C17 N1 115.7(8) . . ?
C5A C17 N1 123.4(8) . . ?
C5A C17 C10B 120.0 . . ?
C7B C5A C17 120.0 . . ?
C4B C5A C17 114.6(9) . . ?
C4B C5A C7B 122.3(8) . . ?
C5A C7B C8B 120.0 . . ?
H7B C7B C8B 120.0(3) . . ?
H7B C7B C5A 120.0(3) . . ?
C3 C2B N1 122.9(14) . . ?
C5 C2B N1 115.4(12) . . ?
C5 C2B C3 119.4(14) . . ?
H3 C3 C2B 120.9(9) . . ?
C4B C3 C2B 118.3(15) . . ?
C4B C3 H3 120.9(10) . . ?
C2B C5 C2 110.1(18) . 2_655 ?
C3 C4B C5A 119.1(13) . . ?
H4B C4B C5A 120.4(7) . . ?
H4B C4B C3 120.4(10) . . ?
C13A N2B Fe1 130.5(11) . . ?
C10B N2B Fe1 107.4(10) . . ?
C10B N2B C13A 122.1(14) . . ?

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 C2A C1 -160.2(4) 2_655 . . . ?
Fe1 N1 C2A C1 -160.2(4) . . . . ?
Fe1 N1 C2A C2 4.8(10) 2_655 . . . ?
Fe1 N1 C2A C2 4.8(10) . . . . ?
Fe1 N1 C6 C5B 161.4(4) 2_655 . . . ?
Fe1 N1 C6 C5B 161.4(4) . . . . ?
Fe1 N1 C6 C10A 6.3(11) 2_655 . . . ?
Fe1 N1 C6 C10A 6.3(11) . . . . ?
Fe1 N1 C17 C10B -22.8(7) 2_655 . . . ?
Fe1 N1 C17 C10B -22.8(7) . . . . ?
Fe1 N1 C17 C5A 168.5(5) 2_655 . . . ?
Fe1 N1 C17 C5A 168.5(5) . . . . ?
Fe1 N1 C2B C3 -167.2(13) 2_655 . . . ?
Fe1 N1 C2B C3 -167.2(13) . . . . ?
Fe1 N1 C2B C5 -4.9(12) 2_655 . . . ?
Fe1 N1 C2B C5 -4.9(12) . . . . ?
Fe1 N2A C10A C6 18.2(14) 2_655 . . . ?
Fe1 N2A C10A C6 18.2(14) . . . . ?
Fe1 N2A C10A C9B -167.1(14) 2_655 . . . ?
Fe1 N2A C10A C9B -167.1(14) . . . . ?
Fe1 N2A C13B C14B -13(2) 2_655 . . . ?
Fe1 N2A C13B C14B -13(2) . . . . ?
Fe1 N2A C13B C12B 175.8(17) 2_655 . . . ?
Fe1 N2A C13B C12B 175.8(17) . . . . ?
Fe1 N2B C13A C12A 171.5(15) . . . . ?
Fe1 N2B C13A C12A 171.5(15) 2_655 . . . ?
Fe1 N2B C13A C14A -10.2(18) . . . . ?
Fe1 N2B C13A C14A -10.2(18) 2_655 . . . ?
Fe1 N2B C10B C9 -171.8(6) . . . . ?
Fe1 N2B C10B C9 -171.8(6) 2_655 . . . ?
Fe1 N2B C10B C17 11.6(13) . . . . ?
Fe1 N2B C10B C17 11.6(13) 2_655 . . . ?
N1 C2A C1 C4A 0.0(13) . . . . ?
N1 C2A C2 C5 72.7(13) . . . 2_655 ?
N1 C6 C5B C4A -0.0(12) . . . . ?
N1 C6 C5B C7A -157.3(10) . . . . ?
N1 C6 C10A N2A -16.5(16) . . . . ?
N1 C6 C10A C9B 168.0(15) . . . . ?
N1 C17 C10B C9 -169.1(5) . . . . ?
N1 C17 C10B N2B 7.4(18) . . . . ?
N1 C17 C5A C7B 168.2(6) . . . . ?
N1 C17 C5A C4B 7.5(17) . . . . ?
N1 C2B C3 C4B -11.0(19) . . . . ?
N1 C2B C5 C2 64.5(16) . . . 2_655 ?
C2A C1 C4A C5B -0.0(12) . . . . ?
C2A C2 C5 C2B -130.7(12) . . 2_655 2_655 ?
C1 C4A C5B C6 0.0(8) . . . . ?
C1 C4A C5B C7A 160.6(8) . . . . ?
C4A C5B C6 C10A 155.9(10) . . . . ?
C4A C5B C7A C8A -169.6(13) . . . . ?
C5B C6 C10A N2A -172.6(14) . . . . ?
C5B C6 C10A C9B 11.9(11) . . . . ?
C5B C7A C8A C9B 11(2) . . . . ?
C6 C10A N2A C13B -166.1(17) . . . . ?
C6 C10A C9B C8A -12(2) . . . . ?
C6 C10A C9B C11B 165.7(18) . . . . ?
N2A C10A C9B C8A 173(2) . . . . ?
N2A C10A C9B C11B -9(3) . . . . ?
N2A C13B C12B C11B -8(2) . . . . ?
C10A C9B C8A C7A -0(2) . . . . ?
C10A C9B C11B C12B 0(2) . . . . ?
C7A C8A C9B C11B -177(2) . . . . ?
C12A C13A N2B C10B -6(2) . . . . ?
C12A C11A C9 C8B 174.0(14) . . . . ?
C12A C11A C9 C10B 1(2) . . . . ?
C13A N2B C10B C9 6.0(18) . . . . ?
C13A N2B C10B C17 -170.6(13) . . . . ?
C8A C9B C11B C12B 178(2) . . . . ?
C2 C5 C2B C3 -132.5(15) 2_655 . . . ?
C14B C13B C12B C11B -179(2) . . . . ?
C13B C12B C11B C9B 7(2) . . . . ?
C11A C9 C8B C7B -173.5(9) . . . . ?
C11A C9 C10B C17 173.4(9) . . . . ?
C11A C9 C10B N2B -3.3(16) . . . . ?
C8B C9 C10B C17 -0.0(12) . . . . ?
C8B C9 C10B N2B -176.7(8) . . . . ?
C8B C7B C5A C17 0.0(10) . . . . ?
C8B C7B C5A C4B 159.2(8) . . . . ?
C9 C10B C17 C5A 0.0(10) . . . . ?
C10B C17 C5A C7B -0.0(12) . . . . ?
C10B C17 C5A C4B -160.7(7) . . . . ?
C17 C5A C4B C3 -3.2(12) . . . . ?
C5A C4B C3 C2B 4.8(17) . . . . ?


_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_Fe-NCS
_database_code_depnum_ccdc_archive 'CCDC 1993834'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Sekine' 'Kumamoto University'
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H18 Fe N6 S2'
_chemical_formula_sum            'C30 H18 Fe N6 S2'
_chemical_formula_weight         587.535
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 0.84937 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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   12.733(7)
_cell_length_b                   13.515(7)
_cell_length_c                   15.753(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.241(8)
_cell_angle_gamma                90
_cell_volume                     2676(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      3.014
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.8643
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1214.786
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.9789
_diffrn_reflns_Laue_measured_fraction_max 0.9713
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8540
_diffrn_reflns_point_group_measured_fraction_full 0.9789
_diffrn_reflns_point_group_measured_fraction_max 0.9713
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9713
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2303
_reflns_number_total             2983
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6934
_refine_diff_density_min         -0.7738
_refine_diff_density_rms         0.1144
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.7575
_refine_ls_goodness_of_fit_ref   1.0889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.0889
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+8.7399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1507
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C3(0.5) H3(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C10A(0.5) C13A(0.5)
 C14A(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C6A(0.5) H6A(0.5) C5A(0.5) H5A(0.5)
 C11A(0.5) C7A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5) C11B(0.5) C5B(0.5)
 H5B(0.5) C6B(0.5) H6B(0.5) C8B(0.5) H8B(0.5) C14B(0.5) H14d(0.5) H14e(0.5)
 H14f(0.5) C9B(0.5) H9B(0.5) C10B(0.5) C13B(0.5) C2B(0.5) H2B(0.5) C1B(0.5)
 C7B(0.5) C1(0.5) H1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2A(H2A), C6A(H6A), C5A(H5A), C9A(H9A), C8A(H8A), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C2B(H2B), C1(H1)
3.b Idealised Me refined as rotating group:
 C14A(H14a,H14b,H14c), C14B(H14d,H14e,H14f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Fe01 Fe 0.5 0.36252(6) 0.25 0.0362(2) Uani 1.000000 2 S T P .
S1 S 0.87056(7) 0.37356(9) 0.20924(7) 0.0545(3) Uani 1.000000 1 . . . .
N1 N 0.5627(3) 0.4606(3) 0.36016(19) 0.0461(8) Uani 1.000000 1 . . . .
N2 N 0.5125(4) 0.2671(3) 0.3690(2) 0.0679(12) Uani 1.000000 1 . . . .
C12 C 0.5998(3) 0.4132(3) 0.4347(2) 0.0406(9) Uani 1.000000 1 . . . .
N3 N 0.6611(3) 0.3650(4) 0.2379(2) 0.0835(15) Uani 1.000000 1 . . . .
C007 C 0.7475(3) 0.3685(3) 0.2259(2) 0.0520(11) Uani 1.000000 1 . . . .
C4 C 0.6606(4) 0.4592(4) 0.5056(3) 0.0530(11) Uani 1.000000 1 . . . .
C3 C 0.6716(12) 0.5733(11) 0.5003(12) 0.038(3) Uani 0.500000 1 . . . 2
H3 H 0.7122(12) 0.6097(11) 0.5457(12) 0.045(4) Uiso 0.500000 1 R . . 2
C1A C 0.5612(7) 0.5640(9) 0.3587(7) 0.048(3) Uani 0.500000 1 . . . 2
C2A C 0.6201(7) 0.6203(9) 0.4267(6) 0.047(2) Uani 0.500000 1 . . . 2
H2A H 0.6242(7) 0.6902(9) 0.4218(6) 0.057(3) Uiso 0.500000 1 R . . 2
C10A C 0.5086(8) 0.1701(6) 0.3751(6) 0.049(2) Uani 0.500000 1 . . . 2
C13A C 0.5206(9) 0.6126(6) 0.2743(6) 0.062(3) Uani 0.500000 1 . . . 2
C14A C 0.4378(8) 0.1194(7) 0.3037(7) 0.061(2) Uani 0.500000 1 . . . 2
H14a H 0.371(2) 0.102(4) 0.3227(15) 0.092(4) Uiso 0.500000 1 GR . . 2
H14b H 0.424(4) 0.1638(18) 0.2540(15) 0.092(4) Uiso 0.500000 1 GR . . 2
H14c H 0.473(2) 0.059(3) 0.288(3) 0.092(4) Uiso 0.500000 1 GR . . 2
C6A C 0.7017(9) 0.3184(10) 0.5810(6) 0.057(3) Uani 0.500000 1 . . . 2
H6A H 0.7351(9) 0.2837(10) 0.6305(6) 0.069(4) Uiso 0.500000 1 R . . 2
C5A C 0.7181(10) 0.4161(11) 0.5753(9) 0.051(3) Uani 0.500000 1 . . . 2
H5A H 0.7660(10) 0.4518(11) 0.6167(9) 0.061(4) Uiso 0.500000 1 R . . 2
C11A C 0.5924(7) 0.3174(10) 0.4379(7) 0.034(2) Uani 0.500000 1 . . . 2
C7A C 0.6347(9) 0.2645(8) 0.5138(6) 0.052(2) Uani 0.500000 1 . . . 2
C9A C 0.5467(12) 0.1183(8) 0.4514(7) 0.079(3) Uani 0.500000 1 . . . 2
H9A H 0.5284(12) 0.0506(8) 0.4561(7) 0.095(4) Uiso 0.500000 1 R . . 2
C8A C 0.6102(12) 0.1639(8) 0.5197(6) 0.080(3) Uani 0.500000 1 . . . 2
H8A H 0.6370(12) 0.1273(8) 0.5700(6) 0.096(4) Uiso 0.500000 1 R . . 2
C11B C 0.5528(7) 0.3050(9) 0.4408(8) 0.029(2) Uani 0.500000 1 . . . 1
C5B C 0.6772(10) 0.3946(11) 0.5872(7) 0.048(3) Uani 0.500000 1 . . . 1
H5B H 0.7166(10) 0.4228(11) 0.6377(7) 0.058(4) Uiso 0.500000 1 R . . 1
C6B C 0.6411(9) 0.3026(7) 0.5931(6) 0.047(2) Uani 0.500000 1 . . . 1
H6B H 0.6604(9) 0.2666(7) 0.6451(6) 0.056(3) Uiso 0.500000 1 R . . 1
C8B C 0.5260(8) 0.1657(6) 0.5275(5) 0.049(2) Uani 0.500000 1 . . . 1
H8B H 0.5403(8) 0.1279(6) 0.5789(5) 0.059(2) Uiso 0.500000 1 R . . 1
C14B C 0.3628(8) 0.1465(7) 0.3065(6) 0.054(2) Uani 0.500000 1 . . . 1
H14d H 0.2908(8) 0.157(4) 0.3194(18) 0.081(3) Uiso 0.500000 1 GR . . 1
H14e H 0.371(3) 0.183(3) 0.2541(10) 0.081(3) Uiso 0.500000 1 GR . . 1
H14f H 0.375(3) 0.0758(12) 0.298(2) 0.081(3) Uiso 0.500000 1 GR . . 1
C9B C 0.4582(8) 0.1303(6) 0.4581(6) 0.053(2) Uani 0.500000 1 . . . 1
H9B H 0.4217(8) 0.0696(6) 0.4625(6) 0.064(3) Uiso 0.500000 1 R . . 1
C10B C 0.4420(7) 0.1836(6) 0.3796(5) 0.0413(18) Uani 0.500000 1 . . . 1
C13B C 0.5966(7) 0.5881(7) 0.2579(6) 0.052(2) Uani 0.500000 1 . . . 1
C2B C 0.6734(9) 0.5949(8) 0.4197(7) 0.053(3) Uani 0.500000 1 . . . 1
H2B H 0.6991(9) 0.6603(8) 0.4144(7) 0.064(3) Uiso 0.500000 1 R . . 1
C1B C 0.6122(8) 0.5463(8) 0.3508(6) 0.044(2) Uani 0.500000 1 . . . 1
C7B C 0.5740(7) 0.2576(6) 0.5224(5) 0.0372(18) Uani 0.500000 1 . . . 1
C1 C 0.6944(16) 0.5436(14) 0.4955(14) 0.060(5) Uani 0.500000 1 . . . 1
H1 H 0.7373(16) 0.5745(14) 0.5431(14) 0.072(6) Uiso 0.500000 1 R . . 1


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
Fe01 N1 2.227(3) 2_655 ?
Fe01 N1 2.227(3) . ?
Fe01 N2 2.260(4) . ?
Fe01 N2 2.260(4) 2_655 ?
Fe01 N3 2.091(4) 2_655 ?
Fe01 N3 2.091(4) . ?
S1 C007 1.631(4) . ?
N1 C12 1.354(5) . ?
N1 C1A 1.398(12) . ?
N1 C1B 1.338(10) . ?
N2 C10A 1.315(9) . ?
N2 C11A 1.524(11) . ?
N2 C11B 1.273(13) . ?
N2 C10B 1.468(9) . ?
C12 C4 1.399(5) . ?
C12 C11A 1.299(14) . ?
C12 C11B 1.588(11) . ?
N3 C007 1.147(5) . ?
C4 C3 1.552(16) . ?
C4 C5A 1.350(15) . ?
C4 C5B 1.540(13) . ?
C4 C1 1.24(2) . ?
C3 H3 0.9500 . ?
C3 C2A 1.39(2) . ?
C1A C2A 1.426(15) . ?
C1A C13A 1.498(13) . ?
C2A H2A 0.9500 . ?
C10A C14A 1.489(13) . ?
C10A C9A 1.409(14) . ?
C13A C13B 1.533(15) 2_655 ?
C14A H14a 0.9800 . ?
C14A H14b 0.9800 . ?
C14A H14c 0.9800 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.34(2) . ?
C6A C7A 1.445(15) . ?
C5A H5A 0.9500 . ?
C11A C7A 1.422(15) . ?
C7A C8A 1.402(15) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.381(17) . ?
C8A H8A 0.9500 . ?
C11B C7B 1.423(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.334(17) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.426(12) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.366(12) . ?
C8B C7B 1.393(12) . ?
C14B H14d 0.9800 . ?
C14B H14e 0.9800 . ?
C14B H14f 0.9800 . ?
C14B C10B 1.490(11) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.418(12) . ?
C13B C1B 1.551(13) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.395(14) . ?
C2B C1 1.37(2) . ?
C1 H1 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 Fe01 N1 106.96(17) . 2_655 ?
N2 Fe01 N1 162.70(15) 2_655 . ?
N2 Fe01 N1 162.70(15) . 2_655 ?
N2 Fe01 N1 74.03(12) 2_655 2_655 ?
N2 Fe01 N1 74.03(12) . . ?
N2 Fe01 N2 110.37(18) . 2_655 ?
N3 Fe01 N1 98.83(14) . 2_655 ?
N3 Fe01 N1 80.05(15) . . ?
N3 Fe01 N1 98.83(14) 2_655 . ?
N3 Fe01 N1 80.05(15) 2_655 2_655 ?
N3 Fe01 N2 98.34(17) . . ?
N3 Fe01 N2 82.73(17) . 2_655 ?
N3 Fe01 N2 82.73(17) 2_655 . ?
N3 Fe01 N2 98.34(17) 2_655 2_655 ?
N3 Fe01 N3 178.1(3) . 2_655 ?
C12 N1 Fe01 115.2(3) . 2_655 ?
C1A N1 Fe01 125.5(5) . 2_655 ?
C1A N1 C12 119.3(5) . . ?
C1B N1 Fe01 123.0(5) . 2_655 ?
C1B N1 C12 113.6(5) . . ?
C1B N1 C1A 30.5(4) . . ?
C10A N2 Fe01 129.1(4) . 2_655 ?
C11A N2 Fe01 106.7(5) . 2_655 ?
C11A N2 C10A 114.9(7) . . ?
C11B N2 Fe01 118.2(5) . 2_655 ?
C11B N2 C10A 110.6(7) . . ?
C11B N2 C11A 19.8(5) . . ?
C10B N2 Fe01 124.7(4) . 2_655 ?
C10B N2 C10A 36.4(4) . . ?
C10B N2 C11A 127.8(6) . . ?
C10B N2 C11B 112.0(6) . . ?
C4 C12 N1 123.6(4) . . ?
C11A C12 N1 119.3(6) . . ?
C11A C12 C4 116.4(6) . . ?
C11B C12 N1 114.0(5) . . ?
C11B C12 C4 121.8(6) . . ?
C11B C12 C11A 18.3(5) . . ?
C007 N3 Fe01 175.6(3) . 2_655 ?
N3 C007 S1 179.8(4) . . ?
C3 C4 C12 116.2(8) . . ?
C5A C4 C12 128.0(8) . . ?
C5A C4 C3 115.5(10) . . ?
C5B C4 C12 113.5(6) . . ?
C5B C4 C3 127.4(9) . . ?
C5B C4 C5A 24.9(6) . . ?
C1 C4 C12 117.8(11) . . ?
C1 C4 C3 16.5(11) . . ?
C1 C4 C5A 110.3(12) . . ?
C1 C4 C5B 128.7(11) . . ?
H3 C3 C4 121.1(7) . . ?
C2A C3 C4 117.7(13) . . ?
C2A C3 H3 121.1(8) . . ?
C2A C1A N1 121.2(9) . . ?
C13A C1A N1 117.0(8) . . ?
C13A C1A C2A 119.9(10) . . ?
C1A C2A C3 120.2(12) . . ?
H2A C2A C3 119.9(8) . . ?
H2A C2A C1A 119.9(7) . . ?
C14A C10A N2 115.4(8) . . ?
C9A C10A N2 123.0(9) . . ?
C9A C10A C14A 120.0(9) . . ?
C13B C13A C1A 112.2(9) 2_655 . ?
H14a C14A C10A 109.5 . . ?
H14b C14A C10A 109.5 . . ?
H14b C14A H14a 109.5 . . ?
H14c C14A C10A 109.5 . . ?
H14c C14A H14a 109.5 . . ?
H14c C14A H14b 109.5 . . ?
C5A C6A H6A 119.1(7) . . ?
C7A C6A H6A 119.1(6) . . ?
C7A C6A C5A 121.8(10) . . ?
C6A C5A C4 114.2(12) . . ?
H5A C5A C4 122.9(7) . . ?
H5A C5A C6A 122.9(7) . . ?
C12 C11A N2 117.4(9) . . ?
C7A C11A N2 119.6(10) . . ?
C7A C11A C12 120.9(9) . . ?
C11A C7A C6A 117.5(10) . . ?
C8A C7A C6A 123.5(10) . . ?
C8A C7A C11A 119.0(10) . . ?
H9A C9A C10A 119.3(6) . . ?
C8A C9A C10A 121.4(10) . . ?
C8A C9A H9A 119.3(6) . . ?
C9A C8A C7A 119.3(9) . . ?
H8A C8A C7A 120.3(6) . . ?
H8A C8A C9A 120.3(6) . . ?
C12 C11B N2 114.7(8) . . ?
C7B C11B N2 127.8(9) . . ?
C7B C11B C12 116.8(8) . . ?
H5B C5B C4 117.1(5) . . ?
C6B C5B C4 125.8(9) . . ?
C6B C5B H5B 117.1(6) . . ?
H6B C6B C5B 119.6(6) . . ?
C7B C6B C5B 120.8(9) . . ?
C7B C6B H6B 119.6(5) . . ?
C9B C8B H8B 120.2(5) . . ?
C7B C8B H8B 120.2(5) . . ?
C7B C8B C9B 119.5(8) . . ?
H14e C14B H14d 109.5 . . ?
H14f C14B H14d 109.5 . . ?
H14f C14B H14e 109.5 . . ?
C10B C14B H14d 109.5 . . ?
C10B C14B H14e 109.5 . . ?
C10B C14B H14f 109.5 . . ?
H9B C9B C8B 119.8(5) . . ?
C10B C9B C8B 120.3(8) . . ?
C10B C9B H9B 119.8(5) . . ?
C14B C10B N2 121.4(7) . . ?
C9B C10B N2 118.9(7) . . ?
C9B C10B C14B 119.2(8) . . ?
C1B C13B C13A 111.1(9) . 2_655 ?
C1B C2B H2B 121.7(6) . . ?
C1 C2B H2B 121.7(10) . . ?
C1 C2B C1B 116.5(12) . . ?
C13B C1B N1 115.4(7) . . ?
C2B C1B N1 122.4(8) . . ?
C2B C1B C13B 122.2(9) . . ?
C6B C7B C11B 121.1(8) . . ?
C8B C7B C11B 115.6(8) . . ?
C8B C7B C6B 123.3(8) . . ?
C2B C1 C4 123.7(17) . . ?
H1 C1 C4 118.2(10) . . ?
H1 C1 C2B 118.2(10) . . ?

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
Fe01 N1 C12 C4 167.0(3) 2_655 . . . ?
Fe01 N1 C12 C4 167.0(3) . . . . ?
Fe01 N1 C12 C11A -2.9(5) . . . . ?
Fe01 N1 C12 C11A -2.9(5) 2_655 . . . ?
Fe01 N1 C12 C11B -22.5(5) 2_655 . . . ?
Fe01 N1 C12 C11B -22.5(5) . . . . ?
Fe01 N1 C1A C2A -168.4(7) . . . . ?
Fe01 N1 C1A C2A -168.4(7) 2_655 . . . ?
Fe01 N1 C1A C13A -4.3(6) 2_655 . . . ?
Fe01 N1 C1A C13A -4.3(6) . . . . ?
Fe01 N1 C1B C13B 16.3(5) 2_655 . . . ?
Fe01 N1 C1B C13B 16.3(5) . . . . ?
Fe01 N1 C1B C2B -164.0(8) 2_655 . . . ?
Fe01 N1 C1B C2B -164.0(8) . . . . ?
Fe01 N2 C10A C14A -33.1(6) . . . . ?
Fe01 N2 C10A C14A -33.1(6) 2_655 . . . ?
Fe01 N2 C10A C9A 161.4(9) . . . . ?
Fe01 N2 C10A C9A 161.4(9) 2_655 . . . ?
Fe01 N2 C11A C12 29.8(4) . . . . ?
Fe01 N2 C11A C12 29.8(4) 2_655 . . . ?
Fe01 N2 C11A C7A -166.3(6) 2_655 . . . ?
Fe01 N2 C11A C7A -166.3(6) . . . . ?
Fe01 N2 C11B C12 -5.9(4) . . . . ?
Fe01 N2 C11B C12 -5.9(4) 2_655 . . . ?
Fe01 N2 C11B C7B -176.0(6) 2_655 . . . ?
Fe01 N2 C11B C7B -176.0(6) . . . . ?
Fe01 N2 C10B C14B 7.9(6) 2_655 . . . ?
Fe01 N2 C10B C14B 7.9(6) . . . . ?
Fe01 N2 C10B C9B -179.4(7) . . . . ?
Fe01 N2 C10B C9B -179.4(7) 2_655 . . . ?
N1 C12 C4 C3 8.2(7) . . . . ?
N1 C12 C4 C5A -165.9(7) . . . . ?
N1 C12 C4 C5B 170.4(7) . . . . ?
N1 C12 C4 C1 -10.3(9) . . . . ?
N1 C12 C11A N2 -19.2(4) . . . . ?
N1 C12 C11A C7A 177.2(7) . . . . ?
N1 C12 C11B N2 19.1(4) . . . . ?
N1 C12 C11B C7B -169.6(6) . . . . ?
N1 C1A C2A C3 -6.6(12) . . . . ?
N1 C1A C13A C13B 63.2(8) . . . 2_655 ?
N1 C1B C13B C13A 63.0(9) . . . 2_655 ?
N1 C1B C2B C1 9.9(13) . . . . ?
N2 C10A C9A C8A -13.4(12) . . . . ?
N2 C11A C12 C4 170.2(5) . . . . ?
N2 C11A C12 C11B 58.6(14) . . . . ?
N2 C11A C7A C6A -173.9(8) . . . . ?
N2 C11A C7A C8A 6.5(11) . . . . ?
N2 C11B C12 C4 -170.3(5) . . . . ?
N2 C11B C12 C11A -92.0(15) . . . . ?
N2 C11B C7B C6B 165.3(10) . . . . ?
N2 C11B C7B C8B -14.2(11) . . . . ?
N2 C10B C9B C8B 10.8(9) . . . . ?
C12 C4 C3 C2A 0.5(6) . . . . ?
C12 C4 C5A C6A -9.9(7) . . . . ?
C12 C4 C5B C6B 1.4(7) . . . . ?
C12 C4 C1 C2B 1.6(8) . . . . ?
C12 C11A C7A C6A -10.6(10) . . . . ?
C12 C11A C7A C8A 169.7(10) . . . . ?
C12 C11B C7B C6B -4.6(10) . . . . ?
C12 C11B C7B C8B 175.9(7) . . . . ?
C4 C3 C2A C1A -1.1(14) . . . . ?
C4 C5A C6A C7A 4.8(12) . . . . ?
C4 C5B C6B C7B -5.1(16) . . . . ?
C4 C1 C2B C1B -1.5(18) . . . . ?
C3 C2A C1A C13A -170.3(12) . . . . ?
C1A C13A C13B C1B -126.6(10) . . 2_655 2_655 ?
C10A C9A C8A C7A 1.9(14) . . . . ?
C13A C13B C1B C2B -116.7(9) 2_655 . . . ?
C6A C7A C8A C9A -178.9(12) . . . . ?
C11A C7A C8A C9A 0.7(12) . . . . ?
C11B C7B C6B C5B 6.8(12) . . . . ?
C11B C7B C8B C9B -4.0(10) . . . . ?
C5B C6B C7B C8B -173.8(11) . . . . ?
C6B C7B C8B C9B 176.5(10) . . . . ?
C8B C9B C10B C14B -176.4(10) . . . . ?
C13B C1B C2B C1 -170.4(12) . . . . ?


_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_Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 1993835'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Sekine' 'Kumamoto University'
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C30 H18 Co N6 S2'
_chemical_formula_sum            'C30 H18 Co N6 S2'
_chemical_formula_weight         591.631
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'
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'
Co 0.35655 0.96578 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'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 0.12443 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'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   12.625(3)
_cell_length_b                   13.462(3)
_cell_length_c                   15.605(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                90
_cell_volume                     2619.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      2.717
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       needle
_exptl_crystal_F_000             1222.787
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.9435
_diffrn_reflns_Laue_measured_fraction_max 0.9435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21373
_diffrn_reflns_point_group_measured_fraction_full 0.9435
_diffrn_reflns_point_group_measured_fraction_max 0.9435
_diffrn_reflns_theta_full        25.9972
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9435
_diffrn_measured_fraction_theta_max 0.9435
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2185
_reflns_number_total             2440
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4555
_refine_diff_density_min         -0.3334
_refine_diff_density_rms         0.0565
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             7.4965
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.0794
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+3.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1454
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B) = Uanis(C14A) = Uanis(C14B)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N1A(0.5) N2A(0.5) C10A(0.5) C6A(0.5) C5A(0.5) C7A(0.5) H7A(0.5)
 C8A(0.5) H8A(0.5) C9A(0.5) C2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5)
 C5B(0.5) C6B(0.5) N1B(0.5) C2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5)
 C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C14A(0.5) H14a(0.5)
 H14b(0.5) H14c(0.5) C7B(0.5) H7B(0.5) C8B(0.5) H8B(0.5) C9B(0.5) C11B(0.5)
 H11B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) C14B(0.5) H14d(0.5) H14e(0.5)
 H14f(0.5) C1A(0.5) C1B(0.5) C10B(0.5) N2B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C3B(H3B), C4B(H4B), C3A(H3A), C4A(H4A), C11A(H11A),
 C12A(H12A), C7B(H7B), C8B(H8B), C11B(H11B), C12B(H12B)
5.b Fitted hexagon refined as free rotating group:
 C10A(C6A,C5A,C7A,C8A,C9A), C2B(C3B,C4B,C5B,C6B,N1B)
5.c Idealised Me refined as rotating group:
 C14A(H14a,H14b,H14c), C14B(H14d,H14e,H14f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.5 0.36614(4) 0.25 0.0537(3) Uani 1.000000 2 S TU P .
S1 S 0.12932(8) 0.37633(7) 0.28979(6) 0.0728(3) Uani 1.000000 1 . U . .
N1A N 0.5731(12) 0.4616(6) 0.3577(6) 0.048(2) Uani 0.500000 1 . U . 1
N2A N 0.5304(12) 0.2706(15) 0.3620(12) 0.060(3) Uani 0.500000 1 . U . 1
N3 N 0.3403(3) 0.3697(3) 0.26127(19) 0.0897(11) Uani 1.000000 1 . U . .
C10A C 0.5875(9) 0.3186(7) 0.4383(5) 0.058(4) Uani 0.500000 1 . U . 1
C6A C 0.6084(14) 0.4198(7) 0.4354(7) 0.057(4) Uani 0.500000 1 G U . 1
C5A C 0.6720(14) 0.4658(6) 0.5049(8) 0.071(5) Uani 0.500000 1 G U . 1
C7A C 0.7147(10) 0.4105(7) 0.5774(6) 0.080(5) Uani 0.500000 1 G U . 1
H7A H 0.7572(10) 0.4412(7) 0.6240(6) 0.096(6) Uiso 0.500000 1 R . . 1
C8A C 0.6938(7) 0.3093(6) 0.5803(4) 0.081(4) Uani 0.500000 1 G U . 1
H8A H 0.7223(7) 0.2723(6) 0.6288(4) 0.098(5) Uiso 0.500000 1 R . . 1
C9A C 0.6302(7) 0.2633(5) 0.5107(5) 0.071(3) Uani 0.500000 1 G U . 1
C2B C 0.5595(6) 0.5678(5) 0.3602(4) 0.063(2) Uani 0.500000 1 . U . 2
C3B C 0.6209(6) 0.6143(5) 0.4306(5) 0.073(3) Uani 0.500000 1 G U . 2
H3B H 0.6311(6) 0.6827(5) 0.4301(5) 0.088(4) Uiso 0.500000 1 R . . 2
C4B C 0.6670(8) 0.5586(7) 0.5018(5) 0.063(3) Uani 0.500000 1 G U . 2
H4B H 0.7081(8) 0.5897(7) 0.5489(5) 0.076(4) Uiso 0.500000 1 R . . 2
C5B C 0.6518(13) 0.4563(7) 0.5025(6) 0.058(3) Uani 0.500000 1 G U . 2
C6B C 0.5904(14) 0.4098(5) 0.4321(7) 0.048(3) Uani 0.500000 1 G U . 2
N1B N 0.5443(9) 0.4655(6) 0.3610(5) 0.054(3) Uani 0.500000 1 G U . 2
C2A C 0.6081(8) 0.5490(7) 0.3498(5) 0.066(2) Uani 0.500000 1 . U . 1
C3A C 0.6695(10) 0.6031(8) 0.4181(6) 0.090(4) Uani 0.500000 1 . U . 1
H3A H 0.6887(10) 0.6685(8) 0.4089(6) 0.108(5) Uiso 0.500000 1 R . . 1
C4A C 0.6996(11) 0.5614(10) 0.4946(7) 0.079(5) Uani 0.500000 1 . U . 1
H4A H 0.7387(11) 0.5969(10) 0.5401(7) 0.095(6) Uiso 0.500000 1 R . . 1
C11A C 0.5985(11) 0.1630(7) 0.5156(5) 0.095(3) Uani 0.500000 1 . U . 1
H11A H 0.6218(11) 0.1261(7) 0.5653(5) 0.114(4) Uiso 0.500000 1 R . . 1
C12A C 0.5325(12) 0.1196(7) 0.4461(6) 0.100(4) Uani 0.500000 1 . U . 1
H12A H 0.5095(12) 0.0544(7) 0.4502(6) 0.120(4) Uiso 0.500000 1 R . . 1
C13A C 0.5007(8) 0.1737(6) 0.3702(5) 0.068(2) Uani 0.500000 1 . U . 1
C14A C 0.4274(8) 0.1240(6) 0.2986(6) 0.0840(16) Uani 0.500000 1 . U . 1
H14a H 0.361(2) 0.108(4) 0.3182(14) 0.126(2) Uiso 0.500000 1 GR . . 1
H14b H 0.413(4) 0.1680(19) 0.2497(16) 0.126(2) Uiso 0.500000 1 GR . . 1
H14c H 0.460(2) 0.064(3) 0.282(3) 0.126(2) Uiso 0.500000 1 GR . . 1
C15 C 0.2526(3) 0.3727(2) 0.2733(2) 0.0677(9) Uani 1.000000 1 . U . 1
C7B C 0.6809(15) 0.3961(11) 0.5817(8) 0.086(4) Uani 0.500000 1 . U . 2
H7B H 0.7286(15) 0.4227(11) 0.6275(8) 0.103(5) Uiso 0.500000 1 R . . 2
C8B C 0.6419(10) 0.3052(7) 0.5907(6) 0.074(3) Uani 0.500000 1 . U . 2
H8B H 0.6572(10) 0.2728(7) 0.6438(6) 0.088(3) Uiso 0.500000 1 R . . 2
C9B C 0.5768(7) 0.2572(6) 0.5193(5) 0.0563(19) Uani 0.500000 1 . U . 2
C11B C 0.5271(8) 0.1652(6) 0.5252(5) 0.0664(19) Uani 0.500000 1 . U . 2
H11B H 0.5400(8) 0.1283(6) 0.5762(5) 0.080(2) Uiso 0.500000 1 R . . 2
C12B C 0.4601(8) 0.1308(6) 0.4555(5) 0.073(2) Uani 0.500000 1 . U . 2
H12B H 0.4248(8) 0.0706(6) 0.4592(5) 0.087(3) Uiso 0.500000 1 R . . 2
C13B C 0.4428(7) 0.1852(6) 0.3771(5) 0.0612(19) Uani 0.500000 1 . U . 2
C14B C 0.3612(8) 0.1487(6) 0.3025(6) 0.0840(16) Uani 0.500000 1 . U . 2
H14d H 0.2904(9) 0.157(4) 0.3167(17) 0.126(2) Uiso 0.500000 1 GR . . 2
H14e H 0.367(4) 0.187(3) 0.2514(11) 0.126(2) Uiso 0.500000 1 GR . . 2
H14f H 0.374(3) 0.0798(13) 0.292(3) 0.126(2) Uiso 0.500000 1 GR . . 2
C1A C 0.5899(8) 0.5955(6) 0.2593(5) 0.0840(16) Uani 0.500000 1 . U . 1
C1B C 0.5155(8) 0.6174(5) 0.2768(5) 0.0840(16) Uani 0.500000 1 . U . 2
C10B C 0.5553(12) 0.3055(8) 0.4358(7) 0.054(3) Uani 0.500000 1 . U . 2
N2B N 0.4948(11) 0.2676(14) 0.3690(10) 0.053(3) Uani 0.500000 1 . U . 2


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
Co1 N1A 2.200(8) 2_655 ?
Co1 N1A 2.200(8) . ?
Co1 N2A 2.15(2) 2_655 ?
Co1 N2A 2.15(2) . ?
Co1 N3 2.052(4) 2_655 ?
Co1 N3 2.052(4) . ?
Co1 N1B 2.190(7) 2_655 ?
Co1 N1B 2.190(7) . ?
Co1 N2B 2.292(16) 2_655 ?
Co1 N2B 2.292(16) . ?
S1 C15 1.618(4) . ?
N1A C6A 1.347(8) . ?
N1A C2A 1.270(10) . ?
N2A C10A 1.44(2) . ?
N2A C13A 1.37(2) . ?
N3 C15 1.152(5) . ?
C10A C6A 1.3900 . ?
C10A C9A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A C7A 1.3900 . ?
C5A C4A 1.350(14) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A C11A 1.414(12) . ?
C2B C3B 1.3900 . ?
C2B N1B 1.3900 . ?
C2B C1B 1.490(9) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C7B 1.476(11) . ?
C6B N1B 1.3900 . ?
C6B C10B 1.477(13) . ?
C2A C3A 1.416(10) . ?
C2A C1A 1.529(11) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.321(12) . ?
C4A H4A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.388(15) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(12) . ?
C13A C14A 1.492(12) . ?
C14A H14a 0.9600 . ?
C14A H14b 0.9600 . ?
C14A H14c 0.9600 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.334(18) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.431(11) . ?
C9B C11B 1.398(12) . ?
C9B C10B 1.444(10) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.351(12) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.414(11) . ?
C13B C14B 1.510(11) . ?
C13B N2B 1.305(19) . ?
C14B H14d 0.9600 . ?
C14B H14e 0.9600 . ?
C14B H14f 0.9600 . ?
C1A C1B 1.393(14) 2_655 ?
C10B N2B 1.30(2) . ?

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
N1A Co1 N1A 108.5(5) . 2_655 ?
N2A Co1 N1A 165.4(5) 2_655 . ?
N2A Co1 N1A 165.4(5) . 2_655 ?
N2A Co1 N1A 74.3(6) 2_655 2_655 ?
N2A Co1 N1A 74.3(6) . . ?
N2A Co1 N2A 106.7(11) . 2_655 ?
N3 Co1 N1A 102.8(4) 2_655 2_655 ?
N3 Co1 N1A 75.6(4) 2_655 . ?
N3 Co1 N1A 102.8(4) . . ?
N3 Co1 N1A 75.6(4) . 2_655 ?
N3 Co1 N2A 89.8(4) . . ?
N3 Co1 N2A 91.8(4) 2_655 . ?
N3 Co1 N2A 89.8(4) 2_655 2_655 ?
N3 Co1 N2A 91.8(4) . 2_655 ?
N3 Co1 N3 177.3(2) 2_655 . ?
N1B Co1 N1A 105.74(16) 2_655 . ?
N1B Co1 N1A 9.9(7) . . ?
N1B Co1 N1A 9.9(7) 2_655 2_655 ?
N1B Co1 N1A 105.74(16) . 2_655 ?
N1B Co1 N2A 74.5(6) 2_655 2_655 ?
N1B Co1 N2A 74.5(6) . . ?
N1B Co1 N2A 175.2(5) 2_655 . ?
N1B Co1 N2A 175.2(5) . 2_655 ?
N1B Co1 N3 85.5(3) 2_655 . ?
N1B Co1 N3 85.5(3) . 2_655 ?
N1B Co1 N3 92.9(3) 2_655 2_655 ?
N1B Co1 N3 92.9(3) . . ?
N1B Co1 N1B 104.7(4) . 2_655 ?
N2B Co1 N1A 77.3(5) . . ?
N2B Co1 N1A 153.5(5) 2_655 . ?
N2B Co1 N1A 153.5(5) . 2_655 ?
N2B Co1 N1A 77.3(5) 2_655 2_655 ?
N2B Co1 N2A 11.9(6) . . ?
N2B Co1 N2A 106.73(18) 2_655 . ?
N2B Co1 N2A 11.9(6) 2_655 2_655 ?
N2B Co1 N2A 106.73(18) . 2_655 ?
N2B Co1 N3 77.9(4) . . ?
N2B Co1 N3 77.9(4) 2_655 2_655 ?
N2B Co1 N3 103.7(4) . 2_655 ?
N2B Co1 N3 103.7(4) 2_655 . ?
N2B Co1 N1B 163.4(5) . 2_655 ?
N2B Co1 N1B 163.4(5) 2_655 . ?
N2B Co1 N1B 75.5(5) 2_655 2_655 ?
N2B Co1 N1B 75.5(5) . . ?
N2B Co1 N2B 109.3(9) 2_655 . ?
C6A N1A Co1 118.9(6) . 2_655 ?
C2A N1A Co1 125.3(6) . 2_655 ?
C2A N1A C6A 113.7(7) . . ?
C10A N2A Co1 113.8(11) . 2_655 ?
C13A N2A Co1 128.9(13) . 2_655 ?
C13A N2A C10A 117.3(15) . . ?
C15 N3 Co1 175.6(3) . . ?
C6A C10A N2A 119.0 . . ?
C9A C10A N2A 120.7 . . ?
C9A C10A C6A 120.0 . . ?
C10A C6A N1A 113.6(7) . . ?
C5A C6A N1A 125.9(7) . . ?
C5A C6A C10A 120.0 . . ?
C7A C5A C6A 120.0 . . ?
C4A C5A C6A 117.3(7) . . ?
C4A C5A C7A 122.2(8) . . ?
H7A C7A C5A 120.0(3) . . ?
C8A C7A C5A 120.0 . . ?
C8A C7A H7A 120.0(3) . . ?
H8A C8A C7A 120.0(3) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0(3) . . ?
C8A C9A C10A 120.0 . . ?
C11A C9A C10A 118.6(7) . . ?
C11A C9A C8A 121.1(7) . . ?
N1B C2B C3B 120.0 . . ?
C1B C2B C3B 125.0 . . ?
C1B C2B N1B 114.7 . . ?
H3B C3B C2B 120.0(3) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0(3) . . ?
H4B C4B C3B 120.0(3) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0(3) . . ?
C6B C5B C4B 120.0 . . ?
C7B C5B C4B 122.3(7) . . ?
C7B C5B C6B 116.7(8) . . ?
N1B C6B C5B 120.0 . . ?
C10B C6B C5B 122.1(6) . . ?
C10B C6B N1B 117.0(7) . . ?
C2B N1B Co1 128.1(4) . 2_655 ?
C6B N1B Co1 108.9(4) . 2_655 ?
C6B N1B C2B 120.0 . . ?
C3A C2A N1A 124.2(7) . . ?
C1A C2A N1A 117.7(7) . . ?
C1A C2A C3A 118.0(7) . . ?
H3A C3A C2A 119.7(5) . . ?
C4A C3A C2A 120.5(8) . . ?
C4A C3A H3A 119.7(6) . . ?
C3A C4A C5A 118.0(8) . . ?
H4A C4A C5A 121.0(6) . . ?
H4A C4A C3A 121.0(6) . . ?
H11A C11A C9A 120.0(5) . . ?
C12A C11A C9A 120.0(8) . . ?
C12A C11A H11A 120.0(5) . . ?
H12A C12A C11A 119.9(5) . . ?
C13A C12A C11A 120.1(9) . . ?
C13A C12A H12A 119.9(6) . . ?
C12A C13A N2A 122.0(12) . . ?
C14A C13A N2A 120.3(11) . . ?
C14A C13A C12A 117.6(8) . . ?
H14a C14A C13A 109.5 . . ?
H14b C14A C13A 109.5 . . ?
H14b C14A H14a 109.5 . . ?
H14c C14A C13A 109.5 . . ?
H14c C14A H14a 109.5 . . ?
H14c C14A H14b 109.5 . . ?
N3 C15 S1 179.7(3) . . ?
H7B C7B C5B 118.5(7) . . ?
C8B C7B C5B 122.9(10) . . ?
C8B C7B H7B 118.5(5) . . ?
H8B C8B C7B 119.7(5) . . ?
C9B C8B C7B 120.6(7) . . ?
C9B C8B H8B 119.7(5) . . ?
C11B C9B C8B 123.9(7) . . ?
C10B C9B C8B 120.2(8) . . ?
C10B C9B C11B 115.9(8) . . ?
H11B C11B C9B 120.6(4) . . ?
C12B C11B C9B 118.8(7) . . ?
C12B C11B H11B 120.6(5) . . ?
H12B C12B C11B 119.6(5) . . ?
C13B C12B C11B 120.8(8) . . ?
C13B C12B H12B 119.6(5) . . ?
C14B C13B C12B 119.5(7) . . ?
N2B C13B C12B 120.8(10) . . ?
N2B C13B C14B 119.7(10) . . ?
H14d C14B C13B 109.5 . . ?
H14e C14B C13B 109.5 . . ?
H14e C14B H14d 109.5 . . ?
H14f C14B C13B 109.5 . . ?
H14f C14B H14d 109.5 . . ?
H14f C14B H14e 109.5 . . ?
C1B C1A C2A 117.2(10) 2_655 . ?
C1A C1B C2B 117.4(8) 2_655 . ?
C9B C10B C6B 116.6(8) . . ?
N2B C10B C6B 119.1(11) . . ?
N2B C10B C9B 123.5(12) . . ?
C13B N2B Co1 130.4(12) . . ?
C10B N2B Co1 109.6(10) . . ?
C10B N2B C13B 119.9(13) . . ?

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
Co1 N1A C6A C10A -3.6(10) 2_655 . . . ?
Co1 N1A C6A C10A -3.6(10) . . . . ?
Co1 N1A C6A C5A 168.4(6) . . . . ?
Co1 N1A C6A C5A 168.4(6) 2_655 . . . ?
Co1 N1A C2A C3A -169.8(10) 2_655 . . . ?
Co1 N1A C2A C3A -169.8(10) . . . . ?
Co1 N1A C2A C1A 5.4(14) . . . . ?
Co1 N1A C2A C1A 5.4(14) 2_655 . . . ?
Co1 N2A C10A C6A 5.6(12) 2_655 . . . ?
Co1 N2A C10A C6A 5.6(12) . . . . ?
Co1 N2A C10A C9A -168.2(6) . . . . ?
Co1 N2A C10A C9A -168.2(6) 2_655 . . . ?
Co1 N2A C13A C12A 175.8(10) . . . . ?
Co1 N2A C13A C12A 175.8(10) 2_655 . . . ?
Co1 N2A C13A C14A -7.4(14) . . . . ?
Co1 N2A C13A C14A -7.4(14) 2_655 . . . ?
Co1 N1B C2B C3B -158.2(4) 2_655 . . . ?
Co1 N1B C2B C3B -158.2(4) . . . . ?
Co1 N1B C2B C1B 15.8(11) . . . . ?
Co1 N1B C2B C1B 15.8(11) 2_655 . . . ?
Co1 N1B C6B C5B 162.0(4) . . . . ?
Co1 N1B C6B C5B 162.0(4) 2_655 . . . ?
Co1 N1B C6B C10B -28.8(8) . . . . ?
Co1 N1B C6B C10B -28.8(8) 2_655 . . . ?
Co1 N2B C13B C12B 173.4(10) 2_655 . . . ?
Co1 N2B C13B C12B 173.4(10) . . . . ?
Co1 N2B C13B C14B -8.2(16) . . . . ?
Co1 N2B C13B C14B -8.2(16) 2_655 . . . ?
Co1 N2B C10B C6B 15.9(13) . . . . ?
Co1 N2B C10B C6B 15.9(13) 2_655 . . . ?
Co1 N2B C10B C9B -174.6(7) 2_655 . . . ?
Co1 N2B C10B C9B -174.6(7) . . . . ?
N1A C6A C10A N2A -1.4(16) . . . . ?
N1A C6A C10A C9A 172.5(6) . . . . ?
N1A C6A C5A C7A -171.5(7) . . . . ?
N1A C6A C5A C4A 1.2(16) . . . . ?
N1A C2A C3A C4A 4.2(16) . . . . ?
N1A C2A C1A C1B 67.5(13) . . . 2_655 ?
N2A C10A C6A C5A -173.9(7) . . . . ?
N2A C10A C9A C8A 173.8(7) . . . . ?
N2A C10A C9A C11A -12.7(15) . . . . ?
N2A C13A C12A C11A -1.6(13) . . . . ?
C10A C6A C5A C7A 0.0(11) . . . . ?
C10A C6A C5A C4A 172.7(8) . . . . ?
C10A C9A C8A C7A -0.0(11) . . . . ?
C10A C9A C11A C12A 4.8(9) . . . . ?
C6A C5A C7A C8A -0.0(11) . . . . ?
C6A C5A C4A C3A -3.6(13) . . . . ?
C5A C7A C8A C9A 0.0(9) . . . . ?
C5A C4A C3A C2A 1.3(16) . . . . ?
C7A C8A C9A C11A -173.4(8) . . . . ?
C8A C9A C11A C12A 178.2(10) . . . . ?
C9A C11A C12A C13A 2.4(13) . . . . ?
C2B C3B C4B C5B -0.0(11) . . . . ?
C2B N1B C6B C5B 0.0(8) . . . . ?
C2B N1B C6B C10B 169.2(6) . . . . ?
C2B C1B C1A C2A -119.9(9) . . 2_655 2_655 ?
C3B C4B C5B C6B -0.0(8) . . . . ?
C3B C4B C5B C7B -168.2(9) . . . . ?
C4B C5B C6B N1B 0.0(10) . . . . ?
C4B C5B C6B C10B -168.7(6) . . . . ?
C4B C5B C7B C8B 161.4(12) . . . . ?
C5B C6B C10B C9B 7.2(11) . . . . ?
C5B C6B C10B N2B 177.4(11) . . . . ?
C5B C7B C8B C9B 6.2(17) . . . . ?
C6B C10B C9B C8B -8.3(12) . . . . ?
C6B C10B C9B C11B 169.3(10) . . . . ?
C6B C10B N2B C13B -164.1(12) . . . . ?
C11A C12A C13A C14A -178.4(12) . . . . ?
C7B C8B C9B C11B -175.4(13) . . . . ?
C7B C8B C9B C10B 2.0(16) . . . . ?
C8B C9B C11B C12B 174.4(10) . . . . ?
C8B C9B C10B N2B -178.1(13) . . . . ?
C9B C11B C12B C13B 2.0(10) . . . . ?
C9B C10B N2B C13B 5.5(17) . . . . ?
C11B C12B C13B C14B -175.4(9) . . . . ?
C11B C12B C13B N2B 3.0(13) . . . . ?
C12B C13B N2B C10B -6.7(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
