# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_DG-603k
_database_code_depnum_ccdc_archive 'CCDC 2079490'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu Fe N5 O3 S, Cl O4'
_chemical_formula_sum            'C27 H27 Cl Cu Fe N5 O7 S'
_chemical_formula_weight         720.43
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   7.3698(5)
_cell_length_b                   11.2863(7)
_cell_length_c                   35.536(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.7360(10)
_cell_angle_gamma                90
_cell_volume                     2955.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0802 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.8678. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            65828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5876
_reflns_number_total             8973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8973
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+5.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1376
_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. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O3A') \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O4A') \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(O2A') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(O4A')=Sof(O3A')=Sof(O2A')=1-FVAR(1)
 Sof(O4A)=Sof(O2A)=Sof(O3A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(HB,HC), C11(HD,HE)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H), C18(HA), C16(HF), C6(HG), C1(HH), C17(HI), C4(HJ), C2(HK), C20(HL),
 C3(HP), C23(HQ), C19(HR), C21(HS), C22(HW)
4.c Idealised Me refined as rotating group:
 C10(HM,HN,HO), C27(HT,HU,HV), C25(HX,HY,HZ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48952(6) 0.25920(4) 0.58143(2) 0.02227(11) Uani 1 1 d . . . . .
Fe1 Fe 0.47694(6) 0.64377(5) 0.69019(2) 0.01791(12) Uani 1 1 d . . . . .
S1 S 0.04377(12) 0.40136(8) 0.62278(3) 0.02289(19) Uani 1 1 d . . . . .
Cl1A Cl 0.19809(14) 0.75390(10) 0.54262(3) 0.0379(3) Uani 1 1 d . . . . .
O2 O 0.1041(3) 0.4418(2) 0.71529(7) 0.0183(5) Uani 1 1 d . . . . .
O3 O 0.2346(3) 0.4796(2) 0.77172(7) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.2263(4) 0.0734(2) 0.70775(7) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.1185(4) 0.2317(3) 0.67247(8) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.3275(4) 0.2424(3) 0.62651(8) 0.0175(6) Uani 1 1 d . . . . .
N1 N 0.6986(4) 0.1526(3) 0.59941(8) 0.0198(6) Uani 1 1 d . . . . .
N4 N 0.3859(4) 0.1784(3) 0.53551(9) 0.0244(7) Uani 1 1 d . . . . .
N5 N 0.5947(4) 0.4059(3) 0.56229(9) 0.0241(7) Uani 1 1 d . . . . .
O1A O 0.0713(5) 0.7332(3) 0.57212(10) 0.0478(9) Uani 1 1 d . . . . .
C13 C 0.2013(4) 0.5100(3) 0.73960(10) 0.0174(7) Uani 1 1 d . . . . .
C7 C 0.3788(4) 0.1504(3) 0.65157(9) 0.0178(7) Uani 1 1 d . . . . .
C8 C 0.2388(5) 0.1414(3) 0.68131(10) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.1772(4) 0.2872(3) 0.64000(9) 0.0162(7) Uani 1 1 d . . . . .
C5 C 0.6881(5) 0.0779(3) 0.62886(10) 0.0192(7) Uani 1 1 d . . . . .
C15 C 0.3809(4) 0.7031(3) 0.74031(11) 0.0200(7) Uani 1 1 d . . . . .
H H 0.4377 0.6938 0.7643 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2051(4) 0.6691(3) 0.68667(11) 0.0210(7) Uani 1 1 d . . . . .
HA H 0.1261 0.6330 0.6687 0.025 Uiso 1 1 calc R . . . .
C12 C 0.0317(5) 0.3325(3) 0.73033(10) 0.0195(7) Uani 1 1 d . . . . .
HB H -0.0700 0.3490 0.7475 0.023 Uiso 1 1 calc R . . . .
HC H 0.1269 0.2884 0.7444 0.023 Uiso 1 1 calc R . . . .
C11 C -0.0336(5) 0.2622(3) 0.69660(10) 0.0198(7) Uani 1 1 d . . . . .
HD H -0.0939 0.1888 0.7052 0.024 Uiso 1 1 calc R . . . .
HE H -0.1235 0.3094 0.6821 0.024 Uiso 1 1 calc R . . . .
C16 C 0.4042(5) 0.8003(3) 0.71523(11) 0.0247(8) Uani 1 1 d . . . . .
HF H 0.4797 0.8673 0.7195 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5284(5) 0.0819(3) 0.65290(10) 0.0187(7) Uani 1 1 d . . . . .
HG H 0.5307 0.0264 0.6730 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2559(4) 0.6221(3) 0.72278(10) 0.0181(7) Uani 1 1 d . . . . .
C1 C 0.8250(5) -0.0031(4) 0.63779(11) 0.0263(8) Uani 1 1 d . . . . .
HH H 0.8136 -0.0548 0.6587 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6537(5) 0.4825(4) 0.54553(11) 0.0258(8) Uani 1 1 d . . . . .
C17 C 0.2947(5) 0.7794(3) 0.68270(12) 0.0268(8) Uani 1 1 d . . . . .
HI H 0.2834 0.8310 0.6617 0.032 Uiso 1 1 calc R . . . .
C4 C 0.8501(5) 0.1485(4) 0.57884(11) 0.0253(8) Uani 1 1 d . . . . .
HJ H 0.8614 0.2024 0.5585 0.030 Uiso 1 1 calc R . . . .
C2 C 0.9786(5) -0.0068(4) 0.61543(12) 0.0301(9) Uani 1 1 d . . . . .
HK H 1.0732 -0.0616 0.6208 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7204(5) 0.5645(4) 0.70067(13) 0.0356(10) Uani 1 1 d . . . . .
HL H 0.7774 0.5555 0.7246 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1328(5) 0.4264(4) 0.57665(11) 0.0296(9) Uani 1 1 d . . . . .
HM H 0.1248 0.3531 0.5619 0.044 Uiso 1 1 calc GR . . . .
HN H 0.2600 0.4511 0.5788 0.044 Uiso 1 1 calc GR . . . .
HO H 0.0623 0.4887 0.5640 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.3462(5) 0.1367(4) 0.50807(11) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.9916(5) 0.0694(4) 0.58578(11) 0.0287(9) Uani 1 1 d . . . . .
HP H 1.0952 0.0685 0.5702 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5470(5) 0.5295(5) 0.64864(13) 0.0412(12) Uani 1 1 d . . . . .
HQ H 0.4662 0.4935 0.6310 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5972(6) 0.4828(4) 0.68360(14) 0.0405(11) Uani 1 1 d . . . . .
HR H 0.5568 0.4101 0.6941 0.049 Uiso 1 1 calc R . . . .
C21 C 0.7434(5) 0.6603(4) 0.67616(13) 0.0359(10) Uani 1 1 d . . . . .
HS H 0.8181 0.7276 0.6806 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7281(7) 0.5791(5) 0.52397(15) 0.0489(13) Uani 1 1 d . . . . .
HT H 0.7980 0.5472 0.5030 0.073 Uiso 1 1 calc GR . . . .
HU H 0.8078 0.6270 0.5402 0.073 Uiso 1 1 calc GR . . . .
HV H 0.6291 0.6285 0.5141 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.6359(6) 0.6389(5) 0.64381(12) 0.0412(11) Uani 1 1 d . . . . .
HW H 0.6253 0.6894 0.6225 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2965(7) 0.0803(5) 0.47265(14) 0.0514(14) Uani 1 1 d . . . . .
HX H 0.3937 0.0920 0.4545 0.077 Uiso 1 1 calc GR . . . .
HY H 0.1840 0.1156 0.4628 0.077 Uiso 1 1 calc GR . . . .
HZ H 0.2781 -0.0047 0.4768 0.077 Uiso 1 1 calc GR . . . .
O4A O 0.3560(9) 0.6834(6) 0.5472(2) 0.080(3) Uani 0.779(12) 1 d . U P A 1
O2A O 0.1134(10) 0.7111(10) 0.50806(17) 0.114(4) Uani 0.779(12) 1 d . . P A 1
O3A O 0.2411(12) 0.8711(4) 0.5380(3) 0.106(4) Uani 0.779(12) 1 d . . P A 1
O4A' O 0.250(3) 0.6593(14) 0.5259(6) 0.057(7) Uani 0.221(12) 1 d . U P A -1
O3A' O 0.339(4) 0.820(4) 0.5627(8) 0.125(13) Uani 0.221(12) 1 d . U P A -1
O2A' O 0.125(4) 0.833(3) 0.5174(7) 0.079(9) Uani 0.221(12) 1 d . U P A -1


_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
Cu1 N2 2.019(3) . ?
Cu1 N1 2.051(3) . ?
Cu1 N4 2.011(3) . ?
Cu1 N5 1.954(3) . ?
Fe1 C15 2.038(4) . ?
Fe1 C18 2.026(3) . ?
Fe1 C16 2.053(4) . ?
Fe1 C14 2.025(3) . ?
Fe1 C17 2.051(4) . ?
Fe1 C20 2.035(4) . ?
Fe1 C23 2.032(4) . ?
Fe1 C19 2.036(4) . ?
Fe1 C21 2.041(4) . ?
Fe1 C22 2.035(4) . ?
S1 C9 1.728(3) . ?
S1 C10 1.796(4) . ?
Cl1A O1A 1.432(3) . ?
Cl1A O4A 1.417(5) . ?
Cl1A O2A 1.453(7) . ?
Cl1A O3A 1.371(5) . ?
Cl1A O4A' 1.283(14) . ?
Cl1A O3A' 1.46(2) . ?
Cl1A O2A' 1.368(18) . ?
O2 C13 1.355(4) . ?
O2 C12 1.449(4) . ?
O3 C13 1.214(4) . ?
O1 C8 1.218(4) . ?
N3 C8 1.384(4) . ?
N3 C9 1.387(4) . ?
N3 C11 1.461(4) . ?
N2 C7 1.416(4) . ?
N2 C9 1.314(4) . ?
N1 C5 1.346(5) . ?
N1 C4 1.343(4) . ?
N4 C24 1.118(5) . ?
N5 C26 1.139(5) . ?
C13 C14 1.458(5) . ?
C7 C8 1.490(5) . ?
C7 C6 1.346(5) . ?
C5 C6 1.464(5) . ?
C5 C1 1.396(5) . ?
C15 C16 1.425(5) . ?
C15 C14 1.435(5) . ?
C18 C14 1.434(5) . ?
C18 C17 1.417(5) . ?
C12 C11 1.511(5) . ?
C16 C17 1.421(6) . ?
C1 C2 1.392(5) . ?
C26 C27 1.445(6) . ?
C4 C3 1.392(6) . ?
C2 C3 1.364(6) . ?
C20 C19 1.424(7) . ?
C20 C21 1.400(7) . ?
C24 C25 1.453(6) . ?
C23 C19 1.395(7) . ?
C23 C22 1.410(7) . ?
C21 C22 1.408(6) . ?
O4A O4A' 1.12(2) . ?
O4A O3A' 1.64(4) . ?
O2A O4A' 1.32(3) . ?
O2A O2A' 1.42(3) . ?
O3A O3A' 1.27(3) . ?
O3A O2A' 1.20(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 98.48(11) . . ?
N4 Cu1 N2 112.26(12) . . ?
N4 Cu1 N1 105.24(12) . . ?
N5 Cu1 N2 126.65(13) . . ?
N5 Cu1 N1 107.80(13) . . ?
N5 Cu1 N4 104.47(13) . . ?
C15 Fe1 C16 40.77(15) . . ?
C15 Fe1 C17 68.52(16) . . ?
C15 Fe1 C21 121.98(17) . . ?
C18 Fe1 C15 69.71(15) . . ?
C18 Fe1 C16 69.01(15) . . ?
C18 Fe1 C17 40.67(15) . . ?
C18 Fe1 C20 160.41(18) . . ?
C18 Fe1 C23 107.76(16) . . ?
C18 Fe1 C19 123.39(18) . . ?
C18 Fe1 C21 157.81(17) . . ?
C18 Fe1 C22 122.21(17) . . ?
C14 Fe1 C15 41.34(13) . . ?
C14 Fe1 C18 41.45(14) . . ?
C14 Fe1 C16 68.88(14) . . ?
C14 Fe1 C17 68.56(15) . . ?
C14 Fe1 C20 123.77(17) . . ?
C14 Fe1 C23 123.54(17) . . ?
C14 Fe1 C19 108.20(16) . . ?
C14 Fe1 C21 159.09(17) . . ?
C14 Fe1 C22 159.29(18) . . ?
C17 Fe1 C16 40.51(16) . . ?
C20 Fe1 C15 107.46(16) . . ?
C20 Fe1 C16 122.26(17) . . ?
C20 Fe1 C17 157.82(18) . . ?
C20 Fe1 C19 40.94(19) . . ?
C20 Fe1 C21 40.18(19) . . ?
C23 Fe1 C15 159.70(19) . . ?
C23 Fe1 C16 158.7(2) . . ?
C23 Fe1 C17 123.45(19) . . ?
C23 Fe1 C20 67.80(18) . . ?
C23 Fe1 C19 40.1(2) . . ?
C23 Fe1 C21 68.03(18) . . ?
C23 Fe1 C22 40.6(2) . . ?
C19 Fe1 C15 123.39(18) . . ?
C19 Fe1 C16 159.12(19) . . ?
C19 Fe1 C17 159.40(19) . . ?
C19 Fe1 C21 68.38(19) . . ?
C21 Fe1 C16 106.56(17) . . ?
C21 Fe1 C17 122.05(18) . . ?
C22 Fe1 C15 157.89(19) . . ?
C22 Fe1 C16 122.03(19) . . ?
C22 Fe1 C17 107.32(18) . . ?
C22 Fe1 C20 67.73(18) . . ?
C22 Fe1 C19 68.1(2) . . ?
C22 Fe1 C21 40.42(18) . . ?
C9 S1 C10 103.15(18) . . ?
O1A Cl1A O2A 106.7(3) . . ?
O1A Cl1A O3A' 101.1(11) . . ?
O4A Cl1A O1A 111.6(3) . . ?
O4A Cl1A O2A 104.7(5) . . ?
O4A Cl1A O3A' 69.5(18) . . ?
O2A Cl1A O3A' 151.6(12) . . ?
O3A Cl1A O1A 113.5(3) . . ?
O3A Cl1A O4A 111.4(5) . . ?
O3A Cl1A O2A 108.5(6) . . ?
O3A Cl1A O3A' 53.3(16) . . ?
O4A' Cl1A O1A 113.9(8) . . ?
O4A' Cl1A O4A 48.5(12) . . ?
O4A' Cl1A O2A 57.2(12) . . ?
O4A' Cl1A O3A 132.6(9) . . ?
O4A' Cl1A O3A' 115.8(19) . . ?
O4A' Cl1A O2A' 110.7(16) . . ?
O2A' Cl1A O1A 109.4(10) . . ?
O2A' Cl1A O4A 139.0(10) . . ?
O2A' Cl1A O2A 60.2(14) . . ?
O2A' Cl1A O3A 51.8(13) . . ?
O2A' Cl1A O3A' 105(2) . . ?
C13 O2 C12 116.3(3) . . ?
C8 N3 C9 108.4(3) . . ?
C8 N3 C11 122.3(3) . . ?
C9 N3 C11 129.2(3) . . ?
C7 N2 Cu1 114.3(2) . . ?
C9 N2 Cu1 139.8(2) . . ?
C9 N2 C7 105.8(3) . . ?
C5 N1 Cu1 124.0(2) . . ?
C4 N1 Cu1 118.5(3) . . ?
C4 N1 C5 117.3(3) . . ?
C24 N4 Cu1 172.1(3) . . ?
C26 N5 Cu1 168.7(3) . . ?
O2 C13 C14 112.2(3) . . ?
O3 C13 O2 122.5(3) . . ?
O3 C13 C14 125.3(3) . . ?
N2 C7 C8 108.3(3) . . ?
C6 C7 N2 130.9(3) . . ?
C6 C7 C8 120.7(3) . . ?
O1 C8 N3 125.8(3) . . ?
O1 C8 C7 130.5(3) . . ?
N3 C8 C7 103.7(3) . . ?
N3 C9 S1 116.7(2) . . ?
N2 C9 S1 129.5(3) . . ?
N2 C9 N3 113.8(3) . . ?
N1 C5 C6 119.3(3) . . ?
N1 C5 C1 122.6(3) . . ?
C1 C5 C6 118.1(3) . . ?
C16 C15 Fe1 70.2(2) . . ?
C16 C15 C14 107.5(3) . . ?
C14 C15 Fe1 68.8(2) . . ?
C14 C18 Fe1 69.27(19) . . ?
C17 C18 Fe1 70.6(2) . . ?
C17 C18 C14 107.3(3) . . ?
O2 C12 C11 105.6(3) . . ?
N3 C11 C12 110.5(3) . . ?
C15 C16 Fe1 69.1(2) . . ?
C17 C16 Fe1 69.7(2) . . ?
C17 C16 C15 108.0(3) . . ?
C7 C6 C5 131.4(3) . . ?
C13 C14 Fe1 124.6(2) . . ?
C15 C14 Fe1 69.81(19) . . ?
C15 C14 C13 123.7(3) . . ?
C18 C14 Fe1 69.3(2) . . ?
C18 C14 C13 128.1(3) . . ?
C18 C14 C15 108.1(3) . . ?
C2 C1 C5 118.7(4) . . ?
N5 C26 C27 179.5(5) . . ?
C18 C17 Fe1 68.7(2) . . ?
C18 C17 C16 109.0(3) . . ?
C16 C17 Fe1 69.8(2) . . ?
N1 C4 C3 123.5(4) . . ?
C3 C2 C1 119.2(4) . . ?
C19 C20 Fe1 69.6(2) . . ?
C21 C20 Fe1 70.1(2) . . ?
C21 C20 C19 108.4(4) . . ?
N4 C24 C25 178.8(5) . . ?
C2 C3 C4 118.8(4) . . ?
C19 C23 Fe1 70.1(2) . . ?
C19 C23 C22 108.7(4) . . ?
C22 C23 Fe1 69.8(3) . . ?
C20 C19 Fe1 69.5(2) . . ?
C23 C19 Fe1 69.8(3) . . ?
C23 C19 C20 107.2(4) . . ?
C20 C21 Fe1 69.7(2) . . ?
C20 C21 C22 107.7(4) . . ?
C22 C21 Fe1 69.6(2) . . ?
C23 C22 Fe1 69.6(2) . . ?
C21 C22 Fe1 70.0(2) . . ?
C21 C22 C23 107.9(4) . . ?
Cl1A O4A O3A' 56.4(10) . . ?
O4A' O4A Cl1A 59.5(8) . . ?
O4A' O4A O3A' 113.7(14) . . ?
O4A' O2A Cl1A 54.9(8) . . ?
O4A' O2A O2A' 105.8(14) . . ?
O2A' O2A Cl1A 56.9(9) . . ?
O3A' O3A Cl1A 66.8(14) . . ?
O2A' O3A Cl1A 64.0(10) . . ?
O2A' O3A O3A' 130.7(18) . . ?
Cl1A O4A' O2A 67.9(10) . . ?
O4A O4A' Cl1A 72.1(11) . . ?
O4A O4A' O2A 137.9(15) . . ?
Cl1A O3A' O4A 54.1(11) . . ?
O3A O3A' Cl1A 59.9(10) . . ?
O3A O3A' O4A 104.0(16) . . ?
Cl1A O2A' O2A 62.9(10) . . ?
O3A O2A' Cl1A 64.2(11) . . ?
O3A O2A' O2A 122.4(16) . . ?

_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_dg_603
_database_code_depnum_ccdc_archive 'CCDC 2079489'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;Moscow State University (MSU)
Russia
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 Cl2 Fe N3 O11 S'
_chemical_formula_sum            'C23 H22 Cl2 Fe N3 O11 S'
_chemical_formula_weight         675.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   7.2760(10)
_cell_length_b                   9.9190(10)
_cell_length_c                   19.184(3)
_cell_angle_alpha                96.67(2)
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                94.38(2)
_cell_volume                     1347.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2027
_cell_measurement_theta_min      4.5
_cell_measurement_theta_max      55.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .05
_exptl_absorpt_coefficient_mu    7.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.736

_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_reflns_number            13421
_diffrn_reflns_av_unetI/netI     0.5621
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         67.189
_diffrn_reflns_theta_full        67.189
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4476
_reflns_number_gt                761
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4476
_refine_ls_number_parameters     281
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.3613
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_restrained_S_all      0.719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.7116(3) 0.7262(3) 0.37930(14) 0.0874(10) Uani 1 1 d . . . . .
S1 S 1.0365(6) 0.3582(5) 0.2664(3) 0.0941(15) Uani 1 1 d . . . . .
Cl1 Cl 0.4746(11) 0.2041(10) 0.3983(4) 0.146(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5312(8) 0.8462(7) 0.1149(3) 0.1095(17) Uani 1 1 d . . . . .
O1 O 1.0388(14) 0.6820(12) 0.2513(6) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.7864(13) 0.5010(11) 0.0324(6) 0.091(3) Uani 1 1 d . . . . .
O3 O 1.0230(16) 0.9098(13) 0.2653(6) 0.114(4) Uani 1 1 d . . . . .
O4 O 0.4680(19) 0.1925(19) 0.3258(7) 0.166(6) Uani 1 1 d . . . . .
O5 O 0.357(3) 0.303(2) 0.4201(9) 0.191(8) Uani 1 1 d . . . . .
O6 O 0.646(2) 0.235(4) 0.4352(10) 0.38(2) Uani 1 1 d . . . . .
O7 O 0.389(4) 0.090(2) 0.4150(13) 0.295(15) Uani 1 1 d . . . . .
O8 O 0.3444(17) 0.8279(16) 0.0794(8) 0.150(6) Uani 1 1 d . . . . .
O9 O 0.5578(18) 0.9326(15) 0.1825(9) 0.140(5) Uani 1 1 d . . . . .
O10 O 0.641(2) 0.911(2) 0.0745(9) 0.230(10) Uani 1 1 d . . . . .
O11 O 0.577(3) 0.712(2) 0.1217(10) 0.215(8) Uani 1 1 d . . . . .
N1 N 0.9309(17) 0.4584(12) 0.1419(7) 0.076(4) Uani 1 1 d . . . . .
N2 N 0.7104(17) 0.3152(13) 0.1741(7) 0.070(4) Uani 1 1 d . . . . .
N3 N 0.3490(14) 0.1798(12) 0.1474(6) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.459587 0.194656 0.173051 0.078 Uiso 1 1 calc R U . . .
C2 C 0.7825(19) 0.4491(15) 0.0895(9) 0.072(5) Uani 1 1 d D . . . .
C3 C 0.636(2) 0.3587(15) 0.1066(9) 0.072(5) Uani 1 1 d D . . . .
C4 C 0.882(2) 0.3731(14) 0.1947(9) 0.071(5) Uani 1 1 d . . . . .
C5 C 0.911(2) 0.2275(16) 0.3024(9) 0.106(6) Uani 1 1 d . . . . .
H5A H 0.781835 0.245380 0.298873 0.159 Uiso 1 1 calc R U . . .
H5B H 0.965560 0.227054 0.351645 0.159 Uiso 1 1 calc R U . . .
H5C H 0.917682 0.140253 0.276008 0.159 Uiso 1 1 calc R U . . .
C6 C 0.469(2) 0.3268(15) 0.0699(8) 0.076(5) Uani 1 1 d . . . . .
H6 H 0.443106 0.364237 0.027414 0.092 Uiso 1 1 calc R U . . .
C7 C 0.310(2) 0.2369(14) 0.0866(8) 0.068(4) Uani 1 1 d D . . . .
C8 C 0.131(2) 0.2201(16) 0.0433(8) 0.086(5) Uani 1 1 d D . . . .
H8 H 0.103483 0.264622 0.003287 0.104 Uiso 1 1 calc R U . . .
C9 C -0.0021(19) 0.1320(15) 0.0644(8) 0.082(5) Uani 1 1 d D . . . .
H9 H -0.119298 0.110003 0.035359 0.098 Uiso 1 1 calc R U . . .
C10 C 0.038(2) 0.0765(17) 0.1281(8) 0.090(6) Uani 1 1 d D . . . .
H10 H -0.055998 0.024480 0.143331 0.108 Uiso 1 1 calc R U . . .
C11 C 0.214(2) 0.0986(17) 0.1682(10) 0.095(6) Uani 1 1 d D . . . .
H11 H 0.241620 0.058443 0.209765 0.114 Uiso 1 1 calc R U . . .
C12 C 1.103(2) 0.5444(18) 0.1500(8) 0.083(5) Uani 1 1 d . . . . .
H12A H 1.142749 0.543170 0.104234 0.100 Uiso 1 1 calc R U . . .
H12B H 1.200041 0.509933 0.182674 0.100 Uiso 1 1 calc R U . . .
C13 C 1.078(2) 0.685(2) 0.1778(9) 0.095(6) Uani 1 1 d . . . . .
H13A H 0.974778 0.718460 0.147668 0.115 Uiso 1 1 calc R U . . .
H13B H 1.191175 0.745023 0.178941 0.115 Uiso 1 1 calc R U . . .
C14 C 1.020(2) 0.798(2) 0.2865(9) 0.079(5) Uani 1 1 d . . . . .
C15 C 0.970432 0.784640 0.359684 0.093 Uani 1 1 d . . . . .
C16 C 0.972608 0.665927 0.394552 0.127 Uani 1 1 d . . . . .
H16 H 1.002953 0.581073 0.376432 0.152 Uiso 1 1 calc R U . . .
C17 C 0.920316 0.699523 0.461945 0.122 Uani 1 1 d . . . . .
H17 H 0.910402 0.640536 0.495712 0.146 Uiso 1 1 calc R U . . .
C18 C 0.885820 0.838999 0.468727 0.115 Uani 1 1 d . . . . .
H18 H 0.849346 0.887396 0.507716 0.138 Uiso 1 1 calc R U . . .
C19 C 0.916793 0.891604 0.405527 0.147 Uani 1 1 d . . . . .
H19 H 0.904166 0.980503 0.395857 0.177 Uiso 1 1 calc R U . . .
C20 C 0.480802 0.793028 0.322938 0.177 Uani 1 1 d . . . . .
H20 H 0.478195 0.878078 0.307064 0.212 Uiso 1 1 calc R U . . .
C21 C 0.528429 0.672488 0.285450 0.137 Uani 1 1 d . . . . .
H21 H 0.562491 0.664732 0.240713 0.165 Uiso 1 1 calc R U . . .
C22 C 0.514917 0.565870 0.328262 0.129 Uani 1 1 d . . . . .
H22 H 0.538576 0.476027 0.316487 0.155 Uiso 1 1 calc R U . . .
C23 C 0.458938 0.620515 0.392210 0.122 Uani 1 1 d . . . . .
H23 H 0.439498 0.572745 0.429669 0.147 Uiso 1 1 calc R U . . .
C24 C 0.437854 0.760906 0.388919 0.101 Uani 1 1 d . . . . .
H24 H 0.402180 0.821225 0.423845 0.121 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 C16 2.018(3) . ?
Fe1 C20 2.034(3) . ?
Fe1 C21 2.035(3) . ?
Fe1 C15 2.038(2) . ?
Fe1 C17 2.054(3) . ?
Fe1 C24 2.082(2) . ?
Fe1 C22 2.084(3) . ?
Fe1 C19 2.086(2) . ?
Fe1 C18 2.095(3) . ?
Fe1 C23 2.112(2) . ?
S1 C4 1.648(17) . ?
S1 C5 1.801(13) . ?
Cl1 O6 1.320(15) . ?
Cl1 O7 1.35(2) . ?
Cl1 O4 1.376(13) . ?
Cl1 O5 1.42(2) . ?
Cl2 O10 1.382(13) . ?
Cl2 O8 1.400(12) . ?
Cl2 O11 1.410(18) . ?
Cl2 O9 1.444(14) . ?
O1 C14 1.298(18) . ?
O1 C13 1.492(17) . ?
O2 C2 1.268(15) . ?
O3 C14 1.221(18) . ?
N1 C2 1.332(17) . ?
N1 C12 1.436(16) . ?
N1 C4 1.465(16) . ?
N2 C4 1.308(16) . ?
N2 C3 1.443(17) . ?
N3 C7 1.350(15) . ?
N3 C11 1.367(15) . ?
N3 H3 0.8600 . ?
C2 C3 1.447(9) . ?
C3 C6 1.292(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.509(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(9) . ?
C8 C9 1.399(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.47(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.525(16) . ?
C15 C16 1.4200 . ?
C15 C19 1.4200 . ?
C16 C17 1.4200 . ?
C16 H16 0.9300 . ?
C17 C18 1.4200 . ?
C17 H17 0.9300 . ?
C18 C19 1.4200 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.4200 . ?
C20 C21 1.4200 . ?
C20 H20 0.9300 . ?
C21 C22 1.4200 . ?
C21 H21 0.9300 . ?
C22 C23 1.4200 . ?
C22 H22 0.9300 . ?
C23 C24 1.4200 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Fe1 C20 155.41(13) . . ?
C16 Fe1 C21 121.93(14) . . ?
C20 Fe1 C21 40.85(5) . . ?
C16 Fe1 C15 40.98(5) . . ?
C20 Fe1 C15 119.60(11) . . ?
C21 Fe1 C15 109.85(11) . . ?
C16 Fe1 C17 40.81(5) . . ?
C20 Fe1 C17 161.56(16) . . ?
C21 Fe1 C17 156.16(16) . . ?
C15 Fe1 C17 68.31(8) . . ?
C16 Fe1 C24 163.74(13) . . ?
C20 Fe1 C24 40.34(5) . . ?
C21 Fe1 C24 67.83(8) . . ?
C15 Fe1 C24 152.64(14) . . ?
C17 Fe1 C24 125.19(12) . . ?
C16 Fe1 C22 111.03(13) . . ?
C20 Fe1 C22 67.82(8) . . ?
C21 Fe1 C22 40.31(5) . . ?
C15 Fe1 C22 130.08(14) . . ?
C17 Fe1 C22 121.53(13) . . ?
C24 Fe1 C22 66.95(7) . . ?
C16 Fe1 C19 68.07(7) . . ?
C20 Fe1 C19 106.95(12) . . ?
C21 Fe1 C19 127.57(12) . . ?
C15 Fe1 C19 40.26(4) . . ?
C17 Fe1 C19 67.42(8) . . ?
C24 Fe1 C19 117.96(14) . . ?
C22 Fe1 C19 166.27(13) . . ?
C16 Fe1 C18 67.89(8) . . ?
C20 Fe1 C18 124.61(14) . . ?
C21 Fe1 C18 163.13(15) . . ?
C15 Fe1 C18 67.53(8) . . ?
C17 Fe1 C18 40.01(5) . . ?
C24 Fe1 C18 106.37(12) . . ?
C22 Fe1 C18 153.74(12) . . ?
C19 Fe1 C18 39.71(5) . . ?
C16 Fe1 C23 128.60(13) . . ?
C20 Fe1 C23 67.27(7) . . ?
C21 Fe1 C23 67.26(8) . . ?
C15 Fe1 C23 166.91(16) . . ?
C17 Fe1 C23 108.81(10) . . ?
C24 Fe1 C23 39.57(4) . . ?
C22 Fe1 C23 39.55(4) . . ?
C19 Fe1 C23 151.74(15) . . ?
C18 Fe1 C23 119.11(11) . . ?
C4 S1 C5 100.0(7) . . ?
O6 Cl1 O7 112.5(19) . . ?
O6 Cl1 O4 112.8(11) . . ?
O7 Cl1 O4 109.5(14) . . ?
O6 Cl1 O5 109.4(17) . . ?
O7 Cl1 O5 101.2(13) . . ?
O4 Cl1 O5 110.8(12) . . ?
O10 Cl2 O8 109.8(10) . . ?
O10 Cl2 O11 111.9(13) . . ?
O8 Cl2 O11 103.8(12) . . ?
O10 Cl2 O9 105.4(10) . . ?
O8 Cl2 O9 112.9(10) . . ?
O11 Cl2 O9 113.1(11) . . ?
C14 O1 C13 116.4(13) . . ?
C2 N1 C12 127.4(12) . . ?
C2 N1 C4 107.6(11) . . ?
C12 N1 C4 124.8(14) . . ?
C4 N2 C3 107.7(11) . . ?
C7 N3 C11 120.2(12) . . ?
C7 N3 H3 119.9 . . ?
C11 N3 H3 119.9 . . ?
O2 C2 N1 122.8(11) . . ?
O2 C2 C3 128.6(16) . . ?
N1 C2 C3 108.1(13) . . ?
C6 C3 N2 126.7(11) . . ?
C6 C3 C2 126.8(16) . . ?
N2 C3 C2 106.5(13) . . ?
N2 C4 N1 110.1(14) . . ?
N2 C4 S1 129.4(11) . . ?
N1 C4 S1 120.5(11) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 C7 128.7(14) . . ?
C3 C6 H6 115.7 . . ?
C7 C6 H6 115.7 . . ?
N3 C7 C8 122.9(12) . . ?
N3 C7 C6 115.4(13) . . ?
C8 C7 C6 121.5(13) . . ?
C9 C8 C7 115.5(13) . . ?
C9 C8 H8 122.3 . . ?
C7 C8 H8 122.3 . . ?
C10 C9 C8 121.2(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(15) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 N3 120.0(15) . . ?
C10 C11 H11 120.0 . . ?
N3 C11 H11 120.0 . . ?
N1 C12 C13 110.5(14) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 O1 106.7(14) . . ?
C12 C13 H13A 110.4 . . ?
O1 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
O1 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
O3 C14 O1 127.4(15) . . ?
O3 C14 C15 119.5(16) . . ?
O1 C14 C15 112.8(14) . . ?
C16 C15 C19 108.0 . . ?
C16 C15 C14 127.0(8) . . ?
C19 C15 C14 125.0(8) . . ?
C16 C15 Fe1 68.75(8) . . ?
C19 C15 Fe1 71.67(8) . . ?
C14 C15 Fe1 126.0(7) . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Fe1 70.27(7) . . ?
C17 C16 Fe1 70.95(8) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 124.4 . . ?
C18 C17 C16 108.0 . . ?
C18 C17 Fe1 71.56(8) . . ?
C16 C17 Fe1 68.25(7) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 125.8 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Fe1 69.79(6) . . ?
C17 C18 Fe1 68.43(8) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 127.3 . . ?
C18 C19 C15 108.0 . . ?
C18 C19 Fe1 70.50(7) . . ?
C15 C19 Fe1 68.07(7) . . ?
C18 C19 H19 126.0 . . ?
C15 C19 H19 126.0 . . ?
Fe1 C19 H19 127.0 . . ?
C24 C20 C21 108.0 . . ?
C24 C20 Fe1 71.65(6) . . ?
C21 C20 Fe1 69.61(8) . . ?
C24 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe1 C20 H20 124.3 . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Fe1 71.69(7) . . ?
C20 C21 Fe1 69.54(8) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Fe1 C21 H21 124.4 . . ?
C21 C22 C23 108.0 . . ?
C21 C22 Fe1 68.00(7) . . ?
C23 C22 Fe1 71.31(7) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe1 C22 H22 126.2 . . ?
C24 C23 C22 108.0 . . ?
C24 C23 Fe1 69.07(8) . . ?
C22 C23 Fe1 69.14(8) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe1 C23 H23 127.4 . . ?
C20 C24 C23 108.0 . . ?
C20 C24 Fe1 68.01(7) . . ?
C23 C24 Fe1 71.36(7) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe1 C24 H24 126.2 . . ?

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
C12 N1 C2 O2 12(3) . . . . ?
C4 N1 C2 O2 -173.0(14) . . . . ?
C12 N1 C2 C3 -175.1(15) . . . . ?
C4 N1 C2 C3 0.0(17) . . . . ?
C4 N2 C3 C6 -178.0(17) . . . . ?
C4 N2 C3 C2 -0.1(16) . . . . ?
O2 C2 C3 C6 -10(3) . . . . ?
N1 C2 C3 C6 178.0(17) . . . . ?
O2 C2 C3 N2 172.6(16) . . . . ?
N1 C2 C3 N2 0.1(17) . . . . ?
C3 N2 C4 N1 0.1(16) . . . . ?
C3 N2 C4 S1 -178.4(12) . . . . ?
C2 N1 C4 N2 0.0(17) . . . . ?
C12 N1 C4 N2 175.2(14) . . . . ?
C2 N1 C4 S1 178.7(12) . . . . ?
C12 N1 C4 S1 -6(2) . . . . ?
C5 S1 C4 N2 5.8(16) . . . . ?
C5 S1 C4 N1 -172.6(12) . . . . ?
N2 C3 C6 C7 0(3) . . . . ?
C2 C3 C6 C7 -177.9(14) . . . . ?
C11 N3 C7 C8 2(2) . . . . ?
C11 N3 C7 C6 178.8(14) . . . . ?
C3 C6 C7 N3 -2(2) . . . . ?
C3 C6 C7 C8 175.4(18) . . . . ?
N3 C7 C8 C9 -4(2) . . . . ?
C6 C7 C8 C9 178.9(14) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C8 C9 C10 C11 -6(3) . . . . ?
C9 C10 C11 N3 3(3) . . . . ?
C7 N3 C11 C10 -1(2) . . . . ?
C2 N1 C12 C13 78(2) . . . . ?
C4 N1 C12 C13 -96.0(17) . . . . ?
N1 C12 C13 O1 65.4(16) . . . . ?
C14 O1 C13 C12 177.4(14) . . . . ?
C13 O1 C14 O3 3(3) . . . . ?
C13 O1 C14 C15 177.3(10) . . . . ?
O3 C14 C15 C16 -175.3(11) . . . . ?
O1 C14 C15 C16 10.0(17) . . . . ?
O3 C14 C15 C19 3.6(19) . . . . ?
O1 C14 C15 C19 -171.1(9) . . . . ?
O3 C14 C15 Fe1 95.6(16) . . . . ?
O1 C14 C15 Fe1 -79.2(15) . . . . ?
C19 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 179.0(8) . . . . ?
Fe1 C15 C16 C17 -61.24(9) . . . . ?
C19 C15 C16 Fe1 61.24(9) . . . . ?
C14 C15 C16 Fe1 -119.7(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
Fe1 C16 C17 C18 -60.80(8) . . . . ?
C15 C16 C17 Fe1 60.80(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
Fe1 C17 C18 C19 -58.73(6) . . . . ?
C16 C17 C18 Fe1 58.73(6) . . . . ?
C17 C18 C19 C15 0.0 . . . . ?
Fe1 C18 C19 C15 -57.89(8) . . . . ?
C17 C18 C19 Fe1 57.89(8) . . . . ?
C16 C15 C19 C18 0.0 . . . . ?
C14 C15 C19 C18 -179.1(8) . . . . ?
Fe1 C15 C19 C18 59.40(8) . . . . ?
C16 C15 C19 Fe1 -59.40(8) . . . . ?
C14 C15 C19 Fe1 121.5(8) . . . . ?
C24 C20 C21 C22 0.0 . . . . ?
Fe1 C20 C21 C22 61.71(6) . . . . ?
C24 C20 C21 Fe1 -61.71(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
Fe1 C21 C22 C23 60.35(8) . . . . ?
C20 C21 C22 Fe1 -60.35(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
Fe1 C22 C23 C24 58.28(8) . . . . ?
C21 C22 C23 Fe1 -58.28(8) . . . . ?
C21 C20 C24 C23 0.0 . . . . ?
Fe1 C20 C24 C23 -60.42(9) . . . . ?
C21 C20 C24 Fe1 60.42(9) . . . . ?
C22 C23 C24 C20 0.0 . . . . ?
Fe1 C23 C24 C20 58.32(8) . . . . ?
C22 C23 C24 Fe1 -58.32(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 N2 0.86 2.10 2.796(15) 137.6 .
C5 H5A O4 0.96 2.46 3.33(2) 150.2 .
C5 H5C O3 0.96 2.46 3.34(2) 152.3 1_545
C6 H6 O2 0.93 2.43 3.197(19) 139.2 2_665
C8 H8 O2 0.93 2.61 3.332(17) 135.3 2_665
C10 H10 O10 0.93 2.48 3.15(2) 129.5 1_445
C11 H11 O3 0.93 2.54 3.195(18) 128.1 1_445
C13 H13B O8 0.97 2.55 3.282(18) 131.8 1_655

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.092

