# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tsuka7
_database_code_depnum_ccdc_archive 'CCDC 2391882'
loop_
_audit_author_name
_audit_author_address
'Tomoya Ishizuka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Cl2 Co N4 O8 S2'
_chemical_formula_weight         616.34

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.271(2)
_cell_length_b                   15.552(2)
_cell_length_c                   21.622(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.223(2)
_cell_angle_gamma                90
_cell_volume                     4955.0(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    718
_cell_measurement_theta_min      7.2
_cell_measurement_theta_max      54.1

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 v2009.11-0'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14193
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5834
_reflns_number_gt                5262
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+26.0592P] 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         5834
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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
Co1 Co 0.21503(2) 0.54437(2) 0.42998(2) 0.02379(9) Uani 1 1 d . . . . .
Cl1 Cl 0.29540(4) 0.34639(4) 0.24187(3) 0.02691(14) Uani 1 1 d . . . . .
Cl2 Cl 0.56044(4) 0.71605(5) 0.40368(3) 0.03145(15) Uani 1 1 d . . . . .
S1 S 0.16029(8) 0.69419(5) 0.43748(5) 0.0531(3) Uani 1 1 d . . . . .
S2 S 0.14586(5) 0.50847(6) 0.51954(3) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.36955(16) 0.29334(15) 0.27596(12) 0.0474(6) Uani 1 1 d . . . . .
O2 O 0.32438(16) 0.43481(13) 0.24557(11) 0.0385(5) Uani 1 1 d . . . . .
O3 O 0.22061(15) 0.33797(15) 0.27063(11) 0.0414(5) Uani 1 1 d . . . . .
O4 O 0.26753(18) 0.31994(15) 0.17604(10) 0.0462(6) Uani 1 1 d . . . . .
O5 O 0.5819(7) 0.7213(12) 0.3461(5) 0.088(3) Uani 0.67(3) 1 d . . P A 1
O6 O 0.6069(11) 0.6457(9) 0.4405(6) 0.073(4) Uani 0.67(3) 1 d . . P A 1
O7 O 0.5878(5) 0.7929(5) 0.4412(4) 0.0412(19) Uani 0.67(3) 1 d . . P A 1
O8 O 0.4636(4) 0.7067(4) 0.3949(3) 0.0419(14) Uani 0.67(3) 1 d . . P A 1
O9 O 0.5849(12) 0.7442(5) 0.3430(8) 0.027(3) Uani 0.33(3) 1 d . . P A 2
O10 O 0.630(2) 0.6614(17) 0.4415(8) 0.053(5) Uani 0.33(3) 1 d . . P A 2
O11 O 0.554(2) 0.7875(14) 0.4398(10) 0.074(6) Uani 0.33(3) 1 d . . P A 2
O12 O 0.4807(17) 0.668(3) 0.3820(11) 0.118(12) Uani 0.33(3) 1 d . . P A 2
N1 N 0.08363(14) 0.53353(13) 0.36652(11) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.33131(15) 0.55937(14) 0.50857(11) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.25238(15) 0.41683(15) 0.42017(10) 0.0269(5) Uani 1 1 d . . . . .
N4 N 0.27414(15) 0.58527(14) 0.35680(11) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.04761(17) 0.45529(16) 0.34966(12) 0.0227(5) Uani 1 1 d . . . . .
H1 H 0.0849 0.4062 0.3626 0.027 Uiso 1 1 calc R U . . .
C2 C -0.04114(18) 0.44309(17) 0.31439(12) 0.0260(5) Uani 1 1 d . . . . .
H2 H -0.0643 0.3868 0.3036 0.031 Uiso 1 1 calc R U . . .
C3 C -0.09542(19) 0.51410(19) 0.29525(15) 0.0332(6) Uani 1 1 d . . . . .
H3 H -0.1568 0.5076 0.2712 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0590(2) 0.5949(2) 0.3116(2) 0.0472(9) Uani 1 1 d . . . . .
H4 H -0.0951 0.6448 0.2986 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0306(2) 0.60271(18) 0.34715(18) 0.0387(7) Uani 1 1 d . . . . .
C6 C 0.0728(2) 0.6905(2) 0.3639(3) 0.0684(15) Uani 1 1 d . . . . .
H5 H 0.0245 0.7316 0.3667 0.082 Uiso 1 1 calc R U . . .
H6 H 0.0985 0.7098 0.3287 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0710(3) 0.6788(3) 0.4814(2) 0.0255(13) Uani 0.565(8) 1 d . . P B 1
H7 H 0.0483 0.7348 0.4926 0.031 Uiso 0.565(8) 1 calc R U P B 1
H8 H 0.0193 0.6450 0.4556 0.031 Uiso 0.565(8) 1 calc R U P B 1
C8 C 0.1205(4) 0.6302(4) 0.5411(3) 0.0255(13) Uani 0.565(8) 1 d . . P B 1
H9 H 0.0832 0.6299 0.5722 0.031 Uiso 0.565(8) 1 calc R U P B 1
H10 H 0.1785 0.6596 0.5613 0.031 Uiso 0.565(8) 1 calc R U P B 1
C9 C 0.24881(18) 0.49892(18) 0.58200(13) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.2391 0.5256 0.6212 0.035 Uiso 1 1 calc R U . . .
H12 H 0.2609 0.4370 0.5912 0.035 Uiso 1 1 calc R U . . .
C10 C 0.33236(17) 0.53860(16) 0.56896(13) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.40997(19) 0.54751(18) 0.61933(14) 0.0325(6) Uani 1 1 d . . . . .
H13 H 0.4083 0.5341 0.6619 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4895(2) 0.5759(2) 0.60706(16) 0.0388(7) Uani 1 1 d . . . . .
H14 H 0.5434 0.5818 0.6408 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4892(2) 0.5956(2) 0.54502(17) 0.0397(7) Uani 1 1 d . . . . .
H15 H 0.5432 0.6143 0.5351 0.048 Uiso 1 1 calc R U . . .
C14 C 0.40947(19) 0.5878(2) 0.49731(15) 0.0349(7) Uani 1 1 d . . . . .
H16 H 0.4094 0.6030 0.4547 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1370(4) 0.6756(4) 0.5180(3) 0.0248(17) Uani 0.435(8) 1 d . . P B 2
H17 H 0.1954 0.6778 0.5514 0.030 Uiso 0.435(8) 1 calc R U P B 2
H18 H 0.0987 0.7232 0.5263 0.030 Uiso 0.435(8) 1 calc R U P B 2
C16 C 0.0902(5) 0.5906(5) 0.5244(3) 0.0223(15) Uani 0.435(8) 1 d . . P B 2
H19 H 0.0322 0.5881 0.4906 0.027 Uiso 0.435(8) 1 calc R U P B 2
H20 H 0.0753 0.5901 0.5664 0.027 Uiso 0.435(8) 1 calc R U P B 2
C17 C 0.27416(17) 0.34764(18) 0.41641(12) 0.0266(5) Uani 1 1 d . . . . .
C18 C 0.3029(2) 0.25955(19) 0.41136(15) 0.0352(6) Uani 1 1 d . . . . .
H21 H 0.3513 0.2586 0.3892 0.053 Uiso 1 1 calc R U . . .
H22 H 0.2513 0.2255 0.3871 0.053 Uiso 1 1 calc R U . . .
H23 H 0.3257 0.2351 0.4544 0.053 Uiso 1 1 calc R U . . .
C19 C 0.30516(18) 0.60694(16) 0.31718(13) 0.0261(5) Uani 1 1 d . . . . .
C20 C 0.3442(2) 0.63440(19) 0.26548(14) 0.0343(6) Uani 1 1 d . . . . .
H24 H 0.3130 0.6051 0.2257 0.052 Uiso 1 1 calc R U . . .
H25 H 0.4089 0.6198 0.2766 0.052 Uiso 1 1 calc R U . . .
H26 H 0.3370 0.6967 0.2596 0.052 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
Co1 N3 2.090(2) . ?
Co1 N4 2.115(2) . ?
Co1 N1 2.119(2) . ?
Co1 N2 2.124(2) . ?
Co1 S1 2.4951(10) . ?
Co1 S2 2.5003(8) . ?
Cl1 O4 1.435(2) . ?
Cl1 O1 1.438(2) . ?
Cl1 O2 1.440(2) . ?
Cl1 O3 1.443(2) . ?
Cl2 O5 1.371(10) . ?
Cl2 O11 1.378(19) . ?
Cl2 O12 1.399(15) . ?
Cl2 O6 1.428(13) . ?
Cl2 O10 1.43(2) . ?
Cl2 O7 1.443(8) . ?
Cl2 O8 1.448(6) . ?
Cl2 O9 1.520(14) . ?
S1 C6 1.790(5) . ?
S1 C7 1.871(5) . ?
S1 C15 1.888(6) . ?
S2 C16 1.554(6) . ?
S2 C9 1.790(3) . ?
S2 C8 2.011(6) . ?
N1 C5 1.346(3) . ?
N1 C1 1.346(3) . ?
N2 C10 1.341(3) . ?
N2 C14 1.354(3) . ?
N3 C17 1.135(4) . ?
N4 C19 1.134(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.512(4) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C7 C8 1.515(7) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 H9 0.9900 . ?
C8 H10 0.9900 . ?
C9 C10 1.509(4) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 C11 1.390(4) . ?
C11 C12 1.383(4) . ?
C11 H13 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H14 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H15 0.9500 . ?
C14 H16 0.9500 . ?
C15 C16 1.526(9) . ?
C15 H17 0.9900 . ?
C15 H18 0.9900 . ?
C16 H19 0.9900 . ?
C16 H20 0.9900 . ?
C17 C18 1.452(4) . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C19 C20 1.462(4) . ?
C20 H24 0.9800 . ?
C20 H25 0.9800 . ?
C20 H26 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
N3 Co1 N4 91.61(9) . . ?
N3 Co1 N1 95.51(8) . . ?
N4 Co1 N1 93.27(9) . . ?
N3 Co1 N2 89.56(8) . . ?
N4 Co1 N2 97.71(9) . . ?
N1 Co1 N2 167.77(8) . . ?
N3 Co1 S1 176.27(7) . . ?
N4 Co1 S1 89.08(7) . . ?
N1 Co1 S1 80.79(6) . . ?
N2 Co1 S1 93.98(7) . . ?
N3 Co1 S2 92.79(7) . . ?
N4 Co1 S2 175.33(7) . . ?
N1 Co1 S2 87.87(6) . . ?
N2 Co1 S2 80.76(6) . . ?
S1 Co1 S2 86.63(3) . . ?
O4 Cl1 O1 109.42(15) . . ?
O4 Cl1 O2 109.60(14) . . ?
O1 Cl1 O2 109.28(14) . . ?
O4 Cl1 O3 109.84(15) . . ?
O1 Cl1 O3 109.45(14) . . ?
O2 Cl1 O3 109.23(14) . . ?
O11 Cl2 O12 115.5(13) . . ?
O5 Cl2 O6 110.4(8) . . ?
O11 Cl2 O10 108.0(12) . . ?
O12 Cl2 O10 108.9(15) . . ?
O5 Cl2 O7 111.0(7) . . ?
O6 Cl2 O7 107.0(6) . . ?
O5 Cl2 O8 111.5(5) . . ?
O6 Cl2 O8 109.7(7) . . ?
O7 Cl2 O8 107.0(3) . . ?
O11 Cl2 O9 109.3(10) . . ?
O12 Cl2 O9 104.6(11) . . ?
O10 Cl2 O9 110.5(12) . . ?
C6 S1 C7 88.5(2) . . ?
C6 S1 C15 122.5(3) . . ?
C6 S1 Co1 95.55(11) . . ?
C7 S1 Co1 102.43(14) . . ?
C15 S1 Co1 93.67(19) . . ?
C16 S2 C9 113.9(3) . . ?
C9 S2 C8 95.0(2) . . ?
C16 S2 Co1 102.7(2) . . ?
C9 S2 Co1 97.87(9) . . ?
C8 S2 Co1 96.62(15) . . ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Co1 121.87(19) . . ?
C1 N1 Co1 119.84(17) . . ?
C10 N2 C14 117.9(2) . . ?
C10 N2 Co1 123.11(17) . . ?
C14 N2 Co1 118.91(19) . . ?
C17 N3 Co1 178.2(2) . . ?
C19 N4 Co1 179.4(2) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 117.6(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 S1 114.4(3) . . ?
C5 C6 H5 108.7 . . ?
S1 C6 H5 108.7 . . ?
C5 C6 H6 108.7 . . ?
S1 C6 H6 108.7 . . ?
H5 C6 H6 107.6 . . ?
C8 C7 S1 103.2(3) . . ?
C8 C7 H7 111.1 . . ?
S1 C7 H7 111.1 . . ?
C8 C7 H8 111.1 . . ?
S1 C7 H8 111.1 . . ?
H7 C7 H8 109.1 . . ?
C7 C8 S2 110.9(4) . . ?
C7 C8 H9 109.5 . . ?
S2 C8 H9 109.5 . . ?
C7 C8 H10 109.5 . . ?
S2 C8 H10 109.5 . . ?
H9 C8 H10 108.1 . . ?
C10 C9 S2 116.32(19) . . ?
C10 C9 H11 108.2 . . ?
S2 C9 H11 108.2 . . ?
C10 C9 H12 108.2 . . ?
S2 C9 H12 108.2 . . ?
H11 C9 H12 107.4 . . ?
N2 C10 C11 121.9(3) . . ?
N2 C10 C9 119.1(2) . . ?
C11 C10 C9 118.9(3) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H13 120.2 . . ?
C10 C11 H13 120.2 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H14 120.6 . . ?
C11 C12 H14 120.6 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H15 120.4 . . ?
C14 C13 H15 120.4 . . ?
N2 C14 C13 122.8(3) . . ?
N2 C14 H16 118.6 . . ?
C13 C14 H16 118.6 . . ?
C16 C15 S1 115.1(4) . . ?
C16 C15 H17 108.5 . . ?
S1 C15 H17 108.5 . . ?
C16 C15 H18 108.5 . . ?
S1 C15 H18 108.5 . . ?
H17 C15 H18 107.5 . . ?
C15 C16 S2 115.3(5) . . ?
C15 C16 H19 108.5 . . ?
S2 C16 H19 108.5 . . ?
C15 C16 H20 108.5 . . ?
S2 C16 H20 108.5 . . ?
H19 C16 H20 107.5 . . ?
N3 C17 C18 179.3(3) . . ?
C17 C18 H21 109.5 . . ?
C17 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
C17 C18 H23 109.5 . . ?
H21 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
N4 C19 C20 179.3(3) . . ?
C19 C20 H24 109.5 . . ?
C19 C20 H25 109.5 . . ?
H24 C20 H25 109.5 . . ?
C19 C20 H26 109.5 . . ?
H24 C20 H26 109.5 . . ?
H25 C20 H26 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
C5 N1 C1 C2 -1.0(4) . . . . ?
Co1 N1 C1 C2 172.57(19) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C1 N1 C5 C4 0.9(5) . . . . ?
Co1 N1 C5 C4 -172.5(3) . . . . ?
C1 N1 C5 C6 -177.5(3) . . . . ?
Co1 N1 C5 C6 9.1(4) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 178.1(4) . . . . ?
N1 C5 C6 S1 -31.2(5) . . . . ?
C4 C5 C6 S1 150.4(3) . . . . ?
C7 S1 C6 C5 -70.5(3) . . . . ?
C15 S1 C6 C5 -66.1(4) . . . . ?
Co1 S1 C6 C5 31.9(3) . . . . ?
C6 S1 C7 C8 149.2(4) . . . . ?
Co1 S1 C7 C8 53.8(4) . . . . ?
S1 C7 C8 S2 -71.5(4) . . . . ?
C16 S2 C9 C10 -90.1(3) . . . . ?
C8 S2 C9 C10 -79.9(3) . . . . ?
Co1 S2 C9 C10 17.5(2) . . . . ?
C14 N2 C10 C11 1.5(4) . . . . ?
Co1 N2 C10 C11 178.71(19) . . . . ?
C14 N2 C10 C9 -174.3(2) . . . . ?
Co1 N2 C10 C9 2.8(3) . . . . ?
S2 C9 C10 N2 -15.8(3) . . . . ?
S2 C9 C10 C11 168.2(2) . . . . ?
N2 C10 C11 C12 -2.1(4) . . . . ?
C9 C10 C11 C12 173.8(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C10 N2 C14 C13 0.4(4) . . . . ?
Co1 N2 C14 C13 -176.9(2) . . . . ?
C12 C13 C14 N2 -1.7(5) . . . . ?
C6 S1 C15 C16 55.5(5) . . . . ?
Co1 S1 C15 C16 -43.5(5) . . . . ?
S1 C15 C16 S2 64.2(6) . . . . ?
C9 S2 C16 C15 63.3(5) . . . . ?
Co1 S2 C16 C15 -41.4(5) . . . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_Tsuka6
_database_code_depnum_ccdc_archive 'CCDC 2392178'
loop_
_audit_author_name
_audit_author_address
'Tomoya Ishizuka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Tsuka6              
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Mn1             4.57 eA-3
RESPONSE:  The crystal quality was poor and the refinement was not fully performed.
;
_vrf_PLAT029_Tsuka6              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.949 Why?
RESPONSE: The crystal quality was poor and the refinement was not fully performed.
;
_vrf_PLAT057_Tsuka6              
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       1.23 Do !
RESPONSE: The crystal quality was poor and this error does not disappear despite the absorption correction.
;
_vrf_PLAT097_Tsuka6              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.60 eA-3
RESPONSE: The crystal quality was poor and the refinement was not fully performed.
;
_vrf_PLAT971_Tsuka6_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From O7              2.66 eA-3
RESPONSE: The crystal quality was poor and the refinement was not fully performed.
;
# Added during the CSD deposition process: Friday 18 October 2024 11:56 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H20 Cl2 Mn N2 O10 S2'
_chemical_formula_weight         566.28

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   10.581(7)
_cell_length_b                   11.018(7)
_cell_length_c                   11.389(13)
_cell_angle_alpha                109.060(9)
_cell_angle_beta                 91.661(9)
_cell_angle_gamma                118.443(6)
_cell_volume                     1076.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    48.76
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.25

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.111
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5783
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         28.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             4577
_reflns_number_gt                4301
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+17.5602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4577
_refine_ls_number_parameters     292
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1124
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2903
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Mn1 Mn 0.26096(11) 0.49950(12) 0.75603(11) 0.0214(3) Uani 1 1 d D . . . .
Cl1 Cl 0.7852(2) 0.7410(2) 0.93306(19) 0.0267(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4643(2) 0.7465(2) 0.4460(2) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.13133(19) 0.6073(2) 0.65761(18) 0.0230(4) Uani 1 1 d . . . . .
S2 S 0.0224(2) 0.3855(2) 0.84181(19) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.3728(7) 0.4247(8) 0.8434(7) 0.0365(15) Uani 1 1 d D . . . .
H1 H 0.398(10) 0.367(9) 0.795(4) 0.055 Uiso 1 1 d D U . . .
H2 H 0.329(6) 0.376(10) 0.889(8) 0.055 Uiso 1 1 d D U . . .
O2 O 0.4466(6) 0.5843(7) 0.6751(6) 0.0315(13) Uani 1 1 d D . . . .
H4 H 0.5309(17) 0.630(11) 0.718(3) 0.047 Uiso 1 1 d D U . . .
H3 H 0.443(4) 0.552(10) 0.600(2) 0.047 Uiso 1 1 d D U . . .
O3 O 0.9372(7) 0.7974(7) 0.9290(8) 0.0419(16) Uani 1 1 d . . . . .
O4 O 0.7701(10) 0.8106(12) 1.0564(8) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.7191(7) 0.7687(7) 0.8438(6) 0.0367(14) Uani 1 1 d . . . . .
O6 O 0.7112(7) 0.5830(7) 0.9012(8) 0.0475(19) Uani 1 1 d . . . . .
O7 O 0.5424(7) 0.7562(8) 0.3437(6) 0.0389(15) Uani 1 1 d . . . . .
O8 O 0.5701(9) 0.8379(10) 0.5625(7) 0.0521(19) Uani 1 1 d . . . . .
O9 O 0.3649(7) 0.7976(8) 0.4375(9) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.3844(8) 0.5943(7) 0.4398(7) 0.0422(16) Uani 1 1 d . . . . .
N1 N 0.3244(7) 0.7138(7) 0.9183(6) 0.0228(13) Uani 1 1 d . . . . .
N2 N 0.1113(7) 0.2835(7) 0.5881(6) 0.0230(13) Uani 1 1 d . . . . .
C1 C 0.3910(9) 0.7392(9) 1.0349(9) 0.0300(17) Uani 1 1 d . . . . .
H5 H 0.421021 0.672455 1.041216 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4168(9) 0.8566(10) 1.1435(8) 0.0331(18) Uani 1 1 d . . . . .
H6 H 0.463726 0.871123 1.223357 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3721(10) 0.9552(9) 1.1340(9) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.387804 1.037418 1.207461 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3056(8) 0.9303(9) 1.0167(9) 0.0295(17) Uani 1 1 d . . . . .
H8 H 0.275170 0.996078 1.008374 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2823(8) 0.8091(8) 0.9098(8) 0.0241(15) Uani 1 1 d . . . . .
C6 C 0.2151(8) 0.7899(8) 0.7826(8) 0.0262(16) Uani 1 1 d . . . . .
H9 H 0.292950 0.861546 0.753421 0.031 Uiso 1 1 calc R U . . .
H10 H 0.139442 0.818627 0.794726 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0499(8) 0.5086(9) 0.6875(8) 0.0253(15) Uani 1 1 d . . . . .
H11 H -0.100349 0.563620 0.683487 0.030 Uiso 1 1 calc R U . . .
H12 H -0.106034 0.409020 0.616722 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0606(8) 0.4849(8) 0.8109(8) 0.0222(14) Uani 1 1 d . . . . .
H13 H -0.166280 0.429802 0.812378 0.027 Uiso 1 1 calc R U . . .
H14 H -0.014620 0.584254 0.881822 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0801(9) 0.2040(9) 0.7108(9) 0.0302(17) Uani 1 1 d . . . . .
H15 H -0.079334 0.128871 0.739851 0.036 Uiso 1 1 calc R U . . .
H16 H -0.183820 0.178018 0.691886 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0269(8) 0.1891(8) 0.5885(8) 0.0221(14) Uani 1 1 d . . . . .
C11 C -0.1245(9) 0.0705(8) 0.4763(8) 0.0283(16) Uani 1 1 d . . . . .
H17 H -0.223554 0.005983 0.477676 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0783(10) 0.0471(9) 0.3652(9) 0.0313(17) Uani 1 1 d . . . . .
H18 H -0.143400 -0.034872 0.289083 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0638(10) 0.1439(9) 0.3652(8) 0.0301(17) Uani 1 1 d . . . . .
H19 H 0.098819 0.131377 0.288802 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1564(9) 0.2613(9) 0.4793(8) 0.0284(16) Uani 1 1 d . . . . .
H20 H 0.255366 0.327886 0.479437 0.034 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
Mn1 O1 2.114(6) . ?
Mn1 O2 2.121(6) . ?
Mn1 N1 2.238(7) . ?
Mn1 N2 2.256(7) . ?
Mn1 S2 2.613(2) . ?
Mn1 S1 2.623(2) . ?
Cl1 O5 1.408(6) . ?
Cl1 O4 1.420(9) . ?
Cl1 O3 1.430(6) . ?
Cl1 O6 1.431(7) . ?
Cl2 O8 1.413(8) . ?
Cl2 O9 1.424(6) . ?
Cl2 O10 1.449(6) . ?
Cl2 O7 1.451(7) . ?
S1 C6 1.794(8) . ?
S1 C7 1.807(8) . ?
S2 C8 1.802(7) . ?
S2 C9 1.814(9) . ?
O1 H1 0.85(2) . ?
O1 H2 0.85(2) . ?
O2 H4 0.820(18) . ?
O2 H3 0.809(18) . ?
N1 C5 1.349(9) . ?
N1 C1 1.361(11) . ?
N2 C14 1.330(11) . ?
N2 C10 1.332(9) . ?
C1 C2 1.371(13) . ?
C1 H5 0.9500 . ?
C2 C3 1.406(13) . ?
C2 H6 0.9500 . ?
C3 C4 1.371(13) . ?
C3 H7 0.9500 . ?
C4 C5 1.390(12) . ?
C4 H8 0.9500 . ?
C5 C6 1.498(11) . ?
C6 H9 0.9900 . ?
C6 H10 0.9900 . ?
C7 C8 1.509(11) . ?
C7 H11 0.9900 . ?
C7 H12 0.9900 . ?
C8 H13 0.9900 . ?
C8 H14 0.9900 . ?
C9 C10 1.506(11) . ?
C9 H15 0.9900 . ?
C9 H16 0.9900 . ?
C10 C11 1.398(11) . ?
C11 C12 1.360(13) . ?
C11 H17 0.9500 . ?
C12 C13 1.368(12) . ?
C12 H18 0.9500 . ?
C13 C14 1.394(12) . ?
C13 H19 0.9500 . ?
C14 H20 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
O1 Mn1 O2 86.1(2) . . ?
O1 Mn1 N1 98.9(3) . . ?
O2 Mn1 N1 97.6(2) . . ?
O1 Mn1 N2 98.7(3) . . ?
O2 Mn1 N2 98.5(2) . . ?
N1 Mn1 N2 156.8(2) . . ?
O1 Mn1 S2 95.75(18) . . ?
O2 Mn1 S2 176.54(19) . . ?
N1 Mn1 S2 85.03(18) . . ?
N2 Mn1 S2 78.37(18) . . ?
O1 Mn1 S1 176.8(2) . . ?
O2 Mn1 S1 93.33(18) . . ?
N1 Mn1 S1 78.04(18) . . ?
N2 Mn1 S1 84.45(18) . . ?
S2 Mn1 S1 84.97(8) . . ?
O5 Cl1 O4 109.4(5) . . ?
O5 Cl1 O3 109.1(4) . . ?
O4 Cl1 O3 110.9(5) . . ?
O5 Cl1 O6 108.9(4) . . ?
O4 Cl1 O6 108.6(5) . . ?
O3 Cl1 O6 109.9(4) . . ?
O8 Cl2 O9 110.5(5) . . ?
O8 Cl2 O10 108.3(5) . . ?
O9 Cl2 O10 110.0(4) . . ?
O8 Cl2 O7 107.7(4) . . ?
O9 Cl2 O7 109.2(5) . . ?
O10 Cl2 O7 111.0(4) . . ?
C6 S1 C7 103.5(4) . . ?
C6 S1 Mn1 98.1(3) . . ?
C7 S1 Mn1 99.1(3) . . ?
C8 S2 C9 102.9(4) . . ?
C8 S2 Mn1 99.7(2) . . ?
C9 S2 Mn1 98.3(3) . . ?
Mn1 O1 H1 117(2) . . ?
Mn1 O1 H2 118(2) . . ?
H1 O1 H2 101(3) . . ?
Mn1 O2 H4 121(2) . . ?
Mn1 O2 H3 123(2) . . ?
H4 O2 H3 112(3) . . ?
C5 N1 C1 118.2(7) . . ?
C5 N1 Mn1 122.7(5) . . ?
C1 N1 Mn1 118.4(5) . . ?
C14 N2 C10 118.9(7) . . ?
C14 N2 Mn1 118.0(5) . . ?
C10 N2 Mn1 122.4(5) . . ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H5 118.5 . . ?
C2 C1 H5 118.5 . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H6 120.8 . . ?
C3 C2 H6 120.8 . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H7 120.6 . . ?
C2 C3 H7 120.6 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H8 119.9 . . ?
C5 C4 H8 119.9 . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 C6 120.1(7) . . ?
C4 C5 C6 118.5(7) . . ?
C5 C6 S1 117.3(5) . . ?
C5 C6 H9 108.0 . . ?
S1 C6 H9 108.0 . . ?
C5 C6 H10 108.0 . . ?
S1 C6 H10 108.0 . . ?
H9 C6 H10 107.2 . . ?
C8 C7 S1 118.2(5) . . ?
C8 C7 H11 107.8 . . ?
S1 C7 H11 107.8 . . ?
C8 C7 H12 107.8 . . ?
S1 C7 H12 107.8 . . ?
H11 C7 H12 107.1 . . ?
C7 C8 S2 116.9(5) . . ?
C7 C8 H13 108.1 . . ?
S2 C8 H13 108.1 . . ?
C7 C8 H14 108.1 . . ?
S2 C8 H14 108.1 . . ?
H13 C8 H14 107.3 . . ?
C10 C9 S2 117.0(5) . . ?
C10 C9 H15 108.1 . . ?
S2 C9 H15 108.1 . . ?
C10 C9 H16 108.1 . . ?
S2 C9 H16 108.1 . . ?
H15 C9 H16 107.3 . . ?
N2 C10 C11 120.9(7) . . ?
N2 C10 C9 120.8(7) . . ?
C11 C10 C9 118.3(7) . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H17 119.9 . . ?
C10 C11 H17 119.9 . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H18 120.7 . . ?
C13 C12 H18 120.7 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H19 120.6 . . ?
C14 C13 H19 120.6 . . ?
N2 C14 C13 122.5(7) . . ?
N2 C14 H20 118.8 . . ?
C13 C14 H20 118.8 . . ?

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
C5 N1 C1 C2 0.2(11) . . . . ?
Mn1 N1 C1 C2 -171.2(6) . . . . ?
N1 C1 C2 C3 0.1(12) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C1 N1 C5 C4 -0.1(11) . . . . ?
Mn1 N1 C5 C4 170.8(5) . . . . ?
C1 N1 C5 C6 177.1(7) . . . . ?
Mn1 N1 C5 C6 -11.9(9) . . . . ?
C3 C4 C5 N1 -0.1(11) . . . . ?
C3 C4 C5 C6 -177.4(7) . . . . ?
N1 C5 C6 S1 22.7(9) . . . . ?
C4 C5 C6 S1 -160.0(6) . . . . ?
C7 S1 C6 C5 82.3(6) . . . . ?
Mn1 S1 C6 C5 -19.2(6) . . . . ?
C6 S1 C7 C8 -62.8(6) . . . . ?
Mn1 S1 C7 C8 37.8(6) . . . . ?
S1 C7 C8 S2 -58.0(7) . . . . ?
C9 S2 C8 C7 -61.4(6) . . . . ?
Mn1 S2 C8 C7 39.6(6) . . . . ?
C8 S2 C9 C10 85.7(6) . . . . ?
Mn1 S2 C9 C10 -16.4(6) . . . . ?
C14 N2 C10 C11 -1.4(10) . . . . ?
Mn1 N2 C10 C11 168.6(5) . . . . ?
C14 N2 C10 C9 176.1(7) . . . . ?
Mn1 N2 C10 C9 -13.9(9) . . . . ?
S2 C9 C10 N2 21.6(10) . . . . ?
S2 C9 C10 C11 -160.8(6) . . . . ?
N2 C10 C11 C12 1.9(11) . . . . ?
C9 C10 C11 C12 -175.7(7) . . . . ?
C10 C11 C12 C13 -1.6(11) . . . . ?
C11 C12 C13 C14 1.0(12) . . . . ?
C10 N2 C14 C13 0.8(11) . . . . ?
Mn1 N2 C14 C13 -169.6(6) . . . . ?
C12 C13 C14 N2 -0.6(12) . . . . ?

_refine_diff_density_max         4.599
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_Tsuka5
_database_code_depnum_ccdc_archive 'CCDC 2392179'
loop_
_audit_author_name
_audit_author_address
'Tomoya Ishizuka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Cl2 Fe N4 O8 S2'
_chemical_formula_weight         613.26

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.063(2)
_cell_length_b                   12.378(2)
_cell_length_c                   16.823(3)
_cell_angle_alpha                90.471(2)
_cell_angle_beta                 94.895(2)
_cell_angle_gamma                90.773(2)
_cell_volume                     2502.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7975
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.51

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14282
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.215
_diffrn_reflns_theta_max         28.604
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             10912
_reflns_number_gt                9109
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+4.5521P] 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         10912
_refine_ls_number_parameters     728
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72593(3) 0.76547(3) 0.45567(2) 0.02115(10) Uani 1 1 d . . . . .
Fe2 Fe 0.24046(4) 0.78837(3) 0.99278(3) 0.02731(11) Uani 1 1 d . . . . .
Cl1 Cl 0.70293(6) 0.71768(7) 1.07783(4) 0.03142(17) Uani 1 1 d . . . . .
Cl2 Cl 0.70783(6) 0.48667(6) 0.69574(4) 0.03066(17) Uani 1 1 d . . . . .
Cl3 Cl 0.91209(7) 0.99057(7) 0.72128(5) 0.0387(2) Uani 1 1 d . . . . .
Cl4 Cl 0.3338(3) 0.7312(3) 0.6782(2) 0.0263(5) Uani 0.625(7) 1 d . . P A 1
Cl5 Cl 0.3539(6) 0.7604(8) 0.6720(5) 0.064(2) Uani 0.375(7) 1 d . . P A 2
S1 S 0.73686(7) 0.74965(6) 0.32422(4) 0.02936(17) Uani 1 1 d . . . . .
S2 S 0.63779(7) 0.60415(6) 0.45459(5) 0.02867(17) Uani 1 1 d . . . . .
S3 S 0.09063(7) 0.87221(7) 1.03233(7) 0.0443(2) Uani 1 1 d . . . . .
S4 S 0.24618(7) 0.68255(7) 1.09981(5) 0.03255(18) Uani 1 1 d . . . . .
O1 O 0.7952(2) 0.7259(2) 1.13690(17) 0.0498(7) Uani 1 1 d . . . . .
O2 O 0.7430(4) 0.7245(3) 1.00056(18) 0.0841(12) Uani 1 1 d . . . . .
O3 O 0.6447(3) 0.6178(2) 1.08585(18) 0.0548(7) Uani 1 1 d . . . . .
O4 O 0.6299(3) 0.8060(3) 1.0875(2) 0.0720(10) Uani 1 1 d . . . . .
O5 O 0.8174(3) 0.5308(3) 0.6880(2) 0.0711(10) Uani 1 1 d . . . . .
O6 O 0.6361(3) 0.5379(2) 0.63640(19) 0.0656(10) Uani 1 1 d . . . . .
O7 O 0.7070(3) 0.3715(2) 0.68024(18) 0.0544(7) Uani 1 1 d . . . . .
O8 O 0.6766(3) 0.5091(2) 0.77293(17) 0.0666(10) Uani 1 1 d . . . . .
O9 O 0.8021(2) 1.0106(2) 0.7437(2) 0.0559(7) Uani 1 1 d . . . . .
O10 O 0.9926(5) 1.0264(9) 0.7832(4) 0.069(2) Uani 0.641(15) 1 d . . P B 1
O11 O 0.9295(5) 0.8755(4) 0.7075(6) 0.064(2) Uani 0.641(15) 1 d . . P B 1
O12 O 0.9361(5) 1.0459(6) 0.6495(3) 0.0574(19) Uani 0.641(15) 1 d . . P B 1
O13 O 0.9748(13) 0.9566(17) 0.7897(7) 0.077(5) Uani 0.359(15) 1 d . . P B 2
O14 O 0.8970(11) 0.9195(15) 0.6597(8) 0.080(6) Uani 0.359(15) 1 d . . P B 2
O15 O 0.9451(13) 1.0945(13) 0.6970(15) 0.118(8) Uani 0.359(15) 1 d . . P B 2
O16 O 0.2268(3) 0.7577(4) 0.7065(3) 0.0489(14) Uani 0.625(7) 1 d . . P A 1
O17 O 0.4003(5) 0.6798(5) 0.7412(3) 0.0612(17) Uani 0.625(7) 1 d . . P A 1
O18 O 0.3166(6) 0.6587(6) 0.6123(5) 0.0401(14) Uani 0.625(7) 1 d . . P A 1
O19 O 0.3907(6) 0.8313(7) 0.6576(5) 0.0573(17) Uani 0.625(7) 1 d . . P A 1
O20 O 0.3334(13) 0.7469(9) 0.7516(5) 0.097(5) Uani 0.375(7) 1 d . . P A 2
O21 O 0.4601(9) 0.722(2) 0.6676(11) 0.220(14) Uani 0.375(7) 1 d . . P A 2
O22 O 0.2848(13) 0.6960(12) 0.6157(9) 0.069(4) Uani 0.375(7) 1 d . . P A 2
O23 O 0.323(2) 0.8616(14) 0.6518(10) 0.127(7) Uani 0.375(7) 1 d . . P A 2
N1 N 0.8783(2) 0.7004(2) 0.46632(16) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.5729(2) 0.8264(2) 0.43860(13) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.7143(2) 0.7756(2) 0.57031(15) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.7984(2) 0.9071(2) 0.45660(15) 0.0259(5) Uani 1 1 d . . . . .
N5 N 0.1291(3) 0.6887(2) 0.9334(2) 0.0462(8) Uani 1 1 d . . . . .
N6 N 0.3421(2) 0.8879(2) 1.06109(14) 0.0255(5) Uani 1 1 d . . . . .
N7 N 0.3663(2) 0.7111(2) 0.95488(14) 0.0276(5) Uani 1 1 d . . . . .
N8 N 0.2393(2) 0.8814(2) 0.90021(17) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.9273(3) 0.6654(3) 0.5364(2) 0.0401(8) Uani 1 1 d . . . . .
H1 H 0.885929 0.666799 0.581981 0.048 Uiso 1 1 calc R U . . .
C2 C 1.0354(3) 0.6273(3) 0.5449(3) 0.0477(10) Uani 1 1 d . . . . .
H2 H 1.067952 0.605663 0.595573 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0946(3) 0.6216(3) 0.4785(3) 0.0456(10) Uani 1 1 d . . . . .
H3 H 1.168393 0.594990 0.482425 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0449(3) 0.6551(3) 0.4066(2) 0.0404(8) Uani 1 1 d . . . . .
H4 H 1.084074 0.651202 0.360022 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9370(3) 0.6947(2) 0.4018(2) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.8849(3) 0.7379(3) 0.3242(2) 0.0397(8) Uani 1 1 d . . . . .
H5 H 0.902021 0.689095 0.280128 0.048 Uiso 1 1 calc R U . . .
H6 H 0.917827 0.809780 0.314537 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6997(4) 0.6053(4) 0.3023(2) 0.0324(12) Uani 0.832(12) 1 d . U P C 1
H7 H 0.683887 0.593248 0.244209 0.039 Uiso 0.5 1 calc R U P C 1
H8 H 0.761349 0.557842 0.321981 0.039 Uiso 0.5 1 calc R U P C 1
C8 C 0.5969(4) 0.5819(3) 0.3455(2) 0.0292(12) Uani 0.832(12) 1 d . . P C 1
H9 H 0.571015 0.506363 0.335304 0.035 Uiso 0.5 1 calc R U P C 1
H10 H 0.536068 0.630931 0.326956 0.035 Uiso 0.5 1 calc R U P C 1
C9 C 0.5063(2) 0.6523(3) 0.48383(18) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.445715 0.602883 0.462152 0.034 Uiso 1 1 calc R U . . .
H12 H 0.507436 0.652200 0.542738 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4841(2) 0.7643(3) 0.45376(16) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.3757(3) 0.8033(3) 0.44196(19) 0.0360(8) Uani 1 1 d . . . . .
H13 H 0.314509 0.758789 0.453678 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3572(3) 0.9063(3) 0.41333(19) 0.0403(9) Uani 1 1 d . . . . .
H14 H 0.283906 0.933420 0.404930 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4476(3) 0.9687(3) 0.39728(18) 0.0342(7) Uani 1 1 d . . . . .
H15 H 0.437561 1.039616 0.377026 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5533(3) 0.9272(2) 0.41091(17) 0.0273(6) Uani 1 1 d . . . . .
H16 H 0.615082 0.971588 0.400299 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6426(16) 0.6473(13) 0.3037(9) 0.021(5) Uani 0.168(12) 1 d D U P C 2
H17 H 0.566505 0.676757 0.301620 0.025 Uiso 0.5 1 calc R U P C 2
H18 H 0.653338 0.616006 0.250640 0.025 Uiso 0.5 1 calc R U P C 2
C16 C 0.6536(19) 0.5583(14) 0.3661(11) 0.030(5) Uani 0.168(12) 1 d D . P C 2
H19 H 0.727971 0.525485 0.365716 0.036 Uiso 0.5 1 calc R U P C 2
H20 H 0.597002 0.501169 0.351973 0.036 Uiso 0.5 1 calc R U P C 2
C17 C 0.7028(3) 0.7762(2) 0.63679(18) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.6867(3) 0.7752(3) 0.72211(19) 0.0393(8) Uani 1 1 d . . . . .
H21 H 0.612629 0.745496 0.729766 0.059 Uiso 1 1 calc R U . . .
H22 H 0.693044 0.849056 0.743529 0.059 Uiso 1 1 calc R U . . .
H23 H 0.743474 0.730230 0.750113 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8408(2) 0.9903(3) 0.45799(18) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.8928(3) 1.0976(3) 0.4598(2) 0.0397(8) Uani 1 1 d . . . . .
H24 H 0.839366 1.150015 0.436641 0.059 Uiso 1 1 calc R U . . .
H25 H 0.958034 1.096507 0.428867 0.059 Uiso 1 1 calc R U . . .
H26 H 0.915951 1.118394 0.515148 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1541(4) 0.5875(3) 0.9096(3) 0.0574(12) Uani 1 1 d . . . . .
H27 H 0.228738 0.564189 0.918848 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0762(4) 0.5169(4) 0.8728(4) 0.084(2) Uani 1 1 d . . . . .
H28 H 0.096849 0.446620 0.857041 0.101 Uiso 1 1 calc R U . . .
C23 C -0.0331(5) 0.5505(4) 0.8591(5) 0.099(2) Uani 1 1 d . . . . .
H29 H -0.088240 0.503540 0.833575 0.118 Uiso 1 1 calc R U . . .
C24 C -0.0606(4) 0.6525(4) 0.8829(4) 0.088(2) Uani 1 1 d . . . . .
H30 H -0.135129 0.676411 0.874675 0.105 Uiso 1 1 calc R U . . .
C25 C 0.0227(3) 0.7207(3) 0.9194(3) 0.0607(13) Uani 1 1 d . . . . .
C26 C -0.0044(3) 0.8326(3) 0.9470(3) 0.0604(13) Uani 1 1 d . . . . .
H31 H -0.081971 0.833767 0.962058 0.072 Uiso 1 1 calc R U . . .
H32 H 0.002175 0.884379 0.903083 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0464(3) 0.7791(4) 1.1077(3) 0.0581(12) Uani 1 1 d . . . . .
H33 H -0.008365 0.814346 1.139593 0.070 Uiso 1 1 calc R U . . .
H34 H 0.010930 0.713925 1.081573 0.070 Uiso 1 1 calc R U . . .
C28 C 0.1482(3) 0.7479(3) 1.1611(3) 0.0488(10) Uani 1 1 d . . . . .
H35 H 0.126515 0.697789 1.202880 0.059 Uiso 1 1 calc R U . . .
H36 H 0.183194 0.813042 1.187639 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3776(3) 0.7324(3) 1.14694(18) 0.0314(7) Uani 1 1 d . . . . .
H37 H 0.380195 0.720622 1.205205 0.038 Uiso 1 1 calc R U . . .
H38 H 0.439373 0.692057 1.126029 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3916(2) 0.8506(3) 1.13090(17) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.4533(3) 0.9178(3) 1.18477(19) 0.0359(7) Uani 1 1 d . . . . .
H39 H 0.485656 0.889759 1.233640 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4674(3) 1.0258(3) 1.1670(2) 0.0387(8) Uani 1 1 d . . . . .
H40 H 0.509726 1.072846 1.203158 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4185(3) 1.0636(3) 1.0955(2) 0.0366(7) Uani 1 1 d . . . . .
H41 H 0.427516 1.137081 1.081251 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3563(3) 0.9932(3) 1.0449(2) 0.0312(7) Uani 1 1 d . . . . .
H42 H 0.322026 1.020411 0.996325 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4349(3) 0.6632(3) 0.92851(17) 0.0303(7) Uani 1 1 d . . . . .
C36 C 0.5202(4) 0.6000(3) 0.8938(2) 0.0458(9) Uani 1 1 d . . . . .
H43 H 0.510777 0.523653 0.907082 0.069 Uiso 1 1 calc R U . . .
H44 H 0.593973 0.625697 0.915339 0.069 Uiso 1 1 calc R U . . .
H45 H 0.513036 0.608131 0.835718 0.069 Uiso 1 1 calc R U . . .
C37 C 0.2406(3) 0.9342(3) 0.8454(2) 0.0379(8) Uani 1 1 d . . . . .
C38 C 0.2449(3) 1.0050(3) 0.7761(3) 0.0501(10) Uani 1 1 d . . . . .
H46 H 0.270488 1.077317 0.794115 0.075 Uiso 1 1 calc R U . . .
H47 H 0.170483 1.009507 0.748129 0.075 Uiso 1 1 calc R U . . .
H48 H 0.296530 0.975415 0.739939 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.948(3) . ?
Fe1 N3 1.949(3) . ?
Fe1 N2 2.003(2) . ?
Fe1 N1 2.011(3) . ?
Fe1 S1 2.2337(9) . ?
Fe1 S2 2.2487(9) . ?
Fe2 N8 1.943(3) . ?
Fe2 N7 1.954(3) . ?
Fe2 N5 2.008(3) . ?
Fe2 N6 2.009(3) . ?
Fe2 S4 2.2323(10) . ?
Fe2 S3 2.2430(11) . ?
Cl1 O3 1.426(3) . ?
Cl1 O2 1.428(3) . ?
Cl1 O1 1.429(3) . ?
Cl1 O4 1.430(3) . ?
Cl2 O8 1.409(3) . ?
Cl2 O6 1.423(3) . ?
Cl2 O5 1.440(3) . ?
Cl2 O7 1.447(3) . ?
Cl3 O14 1.352(9) . ?
Cl3 O13 1.393(10) . ?
Cl3 O15 1.415(12) . ?
Cl3 O10 1.425(6) . ?
Cl3 O9 1.435(3) . ?
Cl3 O12 1.441(5) . ?
Cl3 O11 1.463(5) . ?
Cl4 O18 1.421(8) . ?
Cl4 O17 1.432(5) . ?
Cl4 O16 1.455(6) . ?
Cl4 O19 1.466(8) . ?
Cl5 O23 1.351(18) . ?
Cl5 O21 1.379(14) . ?
Cl5 O20 1.394(13) . ?
Cl5 O22 1.436(15) . ?
S1 C15 1.704(14) . ?
S1 C6 1.794(4) . ?
S1 C7 1.863(4) . ?
S2 C16 1.62(2) . ?
S2 C9 1.807(3) . ?
S2 C8 1.877(4) . ?
S3 C26 1.819(4) . ?
S3 C27 1.828(5) . ?
S4 C29 1.809(3) . ?
S4 C28 1.827(4) . ?
N1 C5 1.348(4) . ?
N1 C1 1.351(4) . ?
N2 C14 1.352(4) . ?
N2 C10 1.353(4) . ?
N3 C17 1.139(4) . ?
N4 C19 1.143(4) . ?
N5 C25 1.351(5) . ?
N5 C21 1.357(5) . ?
N6 C34 1.345(4) . ?
N6 C30 1.359(4) . ?
N7 C35 1.143(4) . ?
N8 C37 1.136(4) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(5) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C7 C8 1.515(7) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 H9 0.9900 . ?
C8 H10 0.9900 . ?
C9 C10 1.500(4) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 C11 1.399(4) . ?
C11 C12 1.381(5) . ?
C11 H13 0.9500 . ?
C12 C13 1.374(5) . ?
C12 H14 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H15 0.9500 . ?
C14 H16 0.9500 . ?
C15 C16 1.526(17) . ?
C15 H17 0.9900 . ?
C15 H18 0.9900 . ?
C16 H19 0.9900 . ?
C16 H20 0.9900 . ?
C17 C18 1.465(4) . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C19 C20 1.460(4) . ?
C20 H24 0.9800 . ?
C20 H25 0.9800 . ?
C20 H26 0.9800 . ?
C21 C22 1.378(6) . ?
C21 H27 0.9500 . ?
C22 C23 1.388(7) . ?
C22 H28 0.9500 . ?
C23 C24 1.374(7) . ?
C23 H29 0.9500 . ?
C24 C25 1.400(6) . ?
C24 H30 0.9500 . ?
C25 C26 1.506(6) . ?
C26 H31 0.9900 . ?
C26 H32 0.9900 . ?
C27 C28 1.515(6) . ?
C27 H33 0.9900 . ?
C27 H34 0.9900 . ?
C28 H35 0.9900 . ?
C28 H36 0.9900 . ?
C29 C30 1.500(5) . ?
C29 H37 0.9900 . ?
C29 H38 0.9900 . ?
C30 C31 1.386(5) . ?
C31 C32 1.384(5) . ?
C31 H39 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H40 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H41 0.9500 . ?
C34 H42 0.9500 . ?
C35 C36 1.458(5) . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C37 C38 1.467(5) . ?
C38 H46 0.9800 . ?
C38 H47 0.9800 . ?
C38 H48 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
N4 Fe1 N3 90.61(10) . . ?
N4 Fe1 N2 93.42(10) . . ?
N3 Fe1 N2 88.64(10) . . ?
N4 Fe1 N1 87.87(10) . . ?
N3 Fe1 N1 94.46(10) . . ?
N2 Fe1 N1 176.63(10) . . ?
N4 Fe1 S1 90.89(8) . . ?
N3 Fe1 S1 178.50(8) . . ?
N2 Fe1 S1 91.21(7) . . ?
N1 Fe1 S1 85.66(8) . . ?
N4 Fe1 S2 178.45(8) . . ?
N3 Fe1 S2 89.13(8) . . ?
N2 Fe1 S2 85.05(8) . . ?
N1 Fe1 S2 93.68(8) . . ?
S1 Fe1 S2 89.37(3) . . ?
N8 Fe2 N7 89.37(12) . . ?
N8 Fe2 N5 90.19(13) . . ?
N7 Fe2 N5 92.49(13) . . ?
N8 Fe2 N6 93.48(11) . . ?
N7 Fe2 N6 91.87(10) . . ?
N5 Fe2 N6 174.32(13) . . ?
N8 Fe2 S4 178.59(9) . . ?
N7 Fe2 S4 89.80(8) . . ?
N5 Fe2 S4 90.98(10) . . ?
N6 Fe2 S4 85.41(8) . . ?
N8 Fe2 S3 90.28(10) . . ?
N7 Fe2 S3 177.26(8) . . ?
N5 Fe2 S3 84.79(11) . . ?
N6 Fe2 S3 90.86(8) . . ?
S4 Fe2 S3 90.61(4) . . ?
O3 Cl1 O2 110.3(2) . . ?
O3 Cl1 O1 109.99(18) . . ?
O2 Cl1 O1 109.0(2) . . ?
O3 Cl1 O4 109.9(2) . . ?
O2 Cl1 O4 108.3(3) . . ?
O1 Cl1 O4 109.2(2) . . ?
O8 Cl2 O6 111.3(2) . . ?
O8 Cl2 O5 109.4(2) . . ?
O6 Cl2 O5 106.0(2) . . ?
O8 Cl2 O7 110.96(18) . . ?
O6 Cl2 O7 109.35(19) . . ?
O5 Cl2 O7 109.8(2) . . ?
O14 Cl3 O13 117.2(9) . . ?
O14 Cl3 O15 112.6(10) . . ?
O13 Cl3 O15 112.3(10) . . ?
O14 Cl3 O9 104.6(5) . . ?
O13 Cl3 O9 106.8(6) . . ?
O15 Cl3 O9 101.5(7) . . ?
O10 Cl3 O9 110.0(3) . . ?
O10 Cl3 O12 107.3(4) . . ?
O9 Cl3 O12 112.9(3) . . ?
O10 Cl3 O11 107.8(4) . . ?
O9 Cl3 O11 111.6(2) . . ?
O12 Cl3 O11 107.0(4) . . ?
O18 Cl4 O17 109.1(4) . . ?
O18 Cl4 O16 109.1(4) . . ?
O17 Cl4 O16 108.8(4) . . ?
O18 Cl4 O19 112.3(6) . . ?
O17 Cl4 O19 108.4(5) . . ?
O16 Cl4 O19 109.0(4) . . ?
O23 Cl5 O21 124.0(19) . . ?
O23 Cl5 O20 106.8(12) . . ?
O21 Cl5 O20 104.4(12) . . ?
O23 Cl5 O22 101.9(11) . . ?
O21 Cl5 O22 105.2(10) . . ?
O20 Cl5 O22 115.1(12) . . ?
C15 S1 C6 125.3(7) . . ?
C6 S1 C7 97.6(2) . . ?
C15 S1 Fe1 99.5(5) . . ?
C6 S1 Fe1 98.65(12) . . ?
C7 S1 Fe1 103.81(13) . . ?
C16 S2 C9 122.9(8) . . ?
C9 S2 C8 98.55(19) . . ?
C16 S2 Fe1 102.6(6) . . ?
C9 S2 Fe1 97.13(11) . . ?
C8 S2 Fe1 102.23(12) . . ?
C26 S3 C27 100.6(2) . . ?
C26 S3 Fe2 96.63(16) . . ?
C27 S3 Fe2 101.42(14) . . ?
C29 S4 C28 101.07(18) . . ?
C29 S4 Fe2 97.22(10) . . ?
C28 S4 Fe2 102.31(14) . . ?
C5 N1 C1 117.7(3) . . ?
C5 N1 Fe1 119.3(2) . . ?
C1 N1 Fe1 123.0(2) . . ?
C14 N2 C10 117.8(3) . . ?
C14 N2 Fe1 122.9(2) . . ?
C10 N2 Fe1 119.3(2) . . ?
C17 N3 Fe1 175.6(3) . . ?
C19 N4 Fe1 179.3(3) . . ?
C25 N5 C21 117.7(3) . . ?
C25 N5 Fe2 119.1(3) . . ?
C21 N5 Fe2 123.1(3) . . ?
C34 N6 C30 117.6(3) . . ?
C34 N6 Fe2 123.2(2) . . ?
C30 N6 Fe2 118.9(2) . . ?
C35 N7 Fe2 175.3(3) . . ?
C37 N8 Fe2 178.3(3) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 118.1(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 S1 112.1(2) . . ?
C5 C6 H5 109.2 . . ?
S1 C6 H5 109.2 . . ?
C5 C6 H6 109.2 . . ?
S1 C6 H6 109.2 . . ?
H5 C6 H6 107.9 . . ?
C8 C7 S1 105.9(3) . . ?
C8 C7 H7 110.6 . . ?
S1 C7 H7 110.6 . . ?
C8 C7 H8 110.6 . . ?
S1 C7 H8 110.6 . . ?
H7 C7 H8 108.7 . . ?
C7 C8 S2 106.6(3) . . ?
C7 C8 H9 110.4 . . ?
S2 C8 H9 110.4 . . ?
C7 C8 H10 110.4 . . ?
S2 C8 H10 110.4 . . ?
H9 C8 H10 108.6 . . ?
C10 C9 S2 111.1(2) . . ?
C10 C9 H11 109.4 . . ?
S2 C9 H11 109.4 . . ?
C10 C9 H12 109.4 . . ?
S2 C9 H12 109.4 . . ?
H11 C9 H12 108.0 . . ?
N2 C10 C11 121.2(3) . . ?
N2 C10 C9 117.5(3) . . ?
C11 C10 C9 121.3(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H13 119.9 . . ?
C10 C11 H13 119.9 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H14 120.8 . . ?
C11 C12 H14 120.8 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H15 120.3 . . ?
C14 C13 H15 120.3 . . ?
N2 C14 C13 123.1(3) . . ?
N2 C14 H16 118.5 . . ?
C13 C14 H16 118.5 . . ?
C16 C15 S1 112.2(12) . . ?
C16 C15 H17 109.2 . . ?
S1 C15 H17 109.2 . . ?
C16 C15 H18 109.2 . . ?
S1 C15 H18 109.2 . . ?
H17 C15 H18 107.9 . . ?
C15 C16 S2 111.8(14) . . ?
C15 C16 H19 109.3 . . ?
S2 C16 H19 109.3 . . ?
C15 C16 H20 109.3 . . ?
S2 C16 H20 109.3 . . ?
H19 C16 H20 107.9 . . ?
N3 C17 C18 178.9(4) . . ?
C17 C18 H21 109.5 . . ?
C17 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
C17 C18 H23 109.5 . . ?
H21 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
N4 C19 C20 178.9(3) . . ?
C19 C20 H24 109.5 . . ?
C19 C20 H25 109.5 . . ?
H24 C20 H25 109.5 . . ?
C19 C20 H26 109.5 . . ?
H24 C20 H26 109.5 . . ?
H25 C20 H26 109.5 . . ?
N5 C21 C22 123.1(4) . . ?
N5 C21 H27 118.5 . . ?
C22 C21 H27 118.5 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H28 120.6 . . ?
C23 C22 H28 120.6 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H29 120.3 . . ?
C22 C23 H29 120.3 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H30 120.4 . . ?
C25 C24 H30 120.4 . . ?
N5 C25 C24 122.0(4) . . ?
N5 C25 C26 117.2(3) . . ?
C24 C25 C26 120.8(4) . . ?
C25 C26 S3 109.8(3) . . ?
C25 C26 H31 109.7 . . ?
S3 C26 H31 109.7 . . ?
C25 C26 H32 109.7 . . ?
S3 C26 H32 109.7 . . ?
H31 C26 H32 108.2 . . ?
C28 C27 S3 108.3(3) . . ?
C28 C27 H33 110.0 . . ?
S3 C27 H33 110.0 . . ?
C28 C27 H34 110.0 . . ?
S3 C27 H34 110.0 . . ?
H33 C27 H34 108.4 . . ?
C27 C28 S4 108.4(3) . . ?
C27 C28 H35 110.0 . . ?
S4 C28 H35 110.0 . . ?
C27 C28 H36 110.0 . . ?
S4 C28 H36 110.0 . . ?
H35 C28 H36 108.4 . . ?
C30 C29 S4 110.3(2) . . ?
C30 C29 H37 109.6 . . ?
S4 C29 H37 109.6 . . ?
C30 C29 H38 109.6 . . ?
S4 C29 H38 109.6 . . ?
H37 C29 H38 108.1 . . ?
N6 C30 C31 122.0(3) . . ?
N6 C30 C29 116.9(3) . . ?
C31 C30 C29 121.1(3) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H39 120.1 . . ?
C30 C31 H39 120.1 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H40 120.8 . . ?
C31 C32 H40 120.8 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H41 120.4 . . ?
C32 C33 H41 120.4 . . ?
N6 C34 C33 123.1(3) . . ?
N6 C34 H42 118.4 . . ?
C33 C34 H42 118.4 . . ?
N7 C35 C36 178.4(4) . . ?
C35 C36 H43 109.5 . . ?
C35 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C35 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
N8 C37 C38 178.1(4) . . ?
C37 C38 H46 109.5 . . ?
C37 C38 H47 109.5 . . ?
H46 C38 H47 109.5 . . ?
C37 C38 H48 109.5 . . ?
H46 C38 H48 109.5 . . ?
H47 C38 H48 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
C5 N1 C1 C2 2.0(5) . . . . ?
Fe1 N1 C1 C2 -175.4(3) . . . . ?
N1 C1 C2 C3 -2.2(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
Fe1 N1 C5 C4 177.0(2) . . . . ?
C1 N1 C5 C6 -177.5(3) . . . . ?
Fe1 N1 C5 C6 0.1(4) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
N1 C5 C6 S1 -18.9(4) . . . . ?
C4 C5 C6 S1 164.1(3) . . . . ?
C15 S1 C6 C5 -83.2(6) . . . . ?
C7 S1 C6 C5 -80.3(3) . . . . ?
Fe1 S1 C6 C5 25.0(3) . . . . ?
C6 S1 C7 C8 147.3(3) . . . . ?
Fe1 S1 C7 C8 46.4(4) . . . . ?
S1 C7 C8 S2 -61.5(4) . . . . ?
C9 S2 C8 C7 147.4(3) . . . . ?
Fe1 S2 C8 C7 48.2(3) . . . . ?
C16 S2 C9 C10 -78.7(7) . . . . ?
C8 S2 C9 C10 -72.2(2) . . . . ?
Fe1 S2 C9 C10 31.3(2) . . . . ?
C14 N2 C10 C11 -0.6(4) . . . . ?
Fe1 N2 C10 C11 -179.4(2) . . . . ?
C14 N2 C10 C9 179.5(3) . . . . ?
Fe1 N2 C10 C9 0.7(3) . . . . ?
S2 C9 C10 N2 -24.2(3) . . . . ?
S2 C9 C10 C11 155.9(2) . . . . ?
N2 C10 C11 C12 0.9(5) . . . . ?
C9 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C10 N2 C14 C13 -0.3(4) . . . . ?
Fe1 N2 C14 C13 178.4(2) . . . . ?
C12 C13 C14 N2 0.9(5) . . . . ?
C6 S1 C15 C16 65.3(17) . . . . ?
Fe1 S1 C15 C16 -42.4(16) . . . . ?
S1 C15 C16 S2 58(2) . . . . ?
C9 S2 C16 C15 68.2(17) . . . . ?
Fe1 S2 C16 C15 -39.0(17) . . . . ?
C25 N5 C21 C22 -0.4(8) . . . . ?
Fe2 N5 C21 C22 176.3(5) . . . . ?
N5 C21 C22 C23 0.1(10) . . . . ?
C21 C22 C23 C24 -0.3(11) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
C21 N5 C25 C24 1.0(8) . . . . ?
Fe2 N5 C25 C24 -175.8(5) . . . . ?
C21 N5 C25 C26 179.2(5) . . . . ?
Fe2 N5 C25 C26 2.3(6) . . . . ?
C23 C24 C25 N5 -1.3(10) . . . . ?
C23 C24 C25 C26 -179.4(6) . . . . ?
N5 C25 C26 S3 -27.8(6) . . . . ?
C24 C25 C26 S3 150.4(5) . . . . ?
C27 S3 C26 C25 -68.0(4) . . . . ?
Fe2 S3 C26 C25 35.0(4) . . . . ?
C26 S3 C27 C28 145.1(3) . . . . ?
Fe2 S3 C27 C28 46.1(3) . . . . ?
S3 C27 C28 S4 -60.1(3) . . . . ?
C29 S4 C28 C27 143.3(3) . . . . ?
Fe2 S4 C28 C27 43.3(3) . . . . ?
C28 S4 C29 C30 -70.1(3) . . . . ?
Fe2 S4 C29 C30 34.0(2) . . . . ?
C34 N6 C30 C31 1.1(4) . . . . ?
Fe2 N6 C30 C31 -173.2(2) . . . . ?
C34 N6 C30 C29 -178.3(3) . . . . ?
Fe2 N6 C30 C29 7.5(3) . . . . ?
S4 C29 C30 N6 -30.0(3) . . . . ?
S4 C29 C30 C31 150.6(3) . . . . ?
N6 C30 C31 C32 -1.3(5) . . . . ?
C29 C30 C31 C32 178.0(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C30 N6 C34 C33 0.1(5) . . . . ?
Fe2 N6 C34 C33 174.2(3) . . . . ?
C32 C33 C34 N6 -1.1(5) . . . . ?

_refine_diff_density_max         1.808
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.083



