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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_complex_123k
_database_code_depnum_ccdc_archive 'CCDC 1835730'

_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {06dd0d42-84c7-48a6-bc60-1890e8396b5c}
# publcif _publ_body_element loop end
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H34 Fe N4 O6 S6), 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C73 H70 Cl2 Fe2 N8 O12 S12'
_chemical_formula_weight         1818.69
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3618(9)
_cell_length_b                   12.1577(10)
_cell_length_c                   18.2103(14)
_cell_angle_alpha                98.637(3)
_cell_angle_beta                 99.864(3)
_cell_angle_gamma                113.651(3)
_cell_volume                     2202.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      54.17
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.191
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1820 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.7342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20722
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        51.238
_diffrn_reflns_theta_max         51.238
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      123.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4591
_reflns_number_total             7221
_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.
;
_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         0.869
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     665
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+1.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1932
_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. Restrained distances
 C27-C28
 1.54 with sigma of 0.01
 C18-C19 = C18'-C19'
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Same fragment restrains
{S4, S2, S1, S3, C3, C4, C5, C6, C1', C2} sigma for 1-2: 0.01, 1-3: 0.04
as
{S4', S2', S1', S3', C3', C4', C5', C6, C1, C2'}
{O6, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6', C18', C19'}
{O6', C18', C19'} sigma for 1-2: 0.02, 1-3: 0.04
as
{O5, C27, C28}
5. Others
 Sof(O6)=1-FVAR(1)
 Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=0.5*(1-
 FVAR(2))
 Sof(C18')=Sof(H18A)=Sof(H18B)=Sof(C19')=Sof(H19A)=Sof(H19B)=Sof(H19C)=0.5*
 FVAR(2)
 Sof(O6')=FVAR(1)
 Sof(S2)=Sof(S1)=Sof(S4)=Sof(S3)=Sof(C2)=Sof(C5)=Sof(C4)=Sof(C1')=Sof(H1'A)=
 Sof(H1'B)=Sof(H1'C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(2)
 Sof(S4')=Sof(S2')=Sof(S1')=Sof(S3')=Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(H3'C)=
 Sof(C4')=Sof(C5')=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2')=FVAR(2)
 Fixed Sof: Cl1(0.5) Cl2(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C18'(H18A,H18B), C27(H27A,H27B), C18(H18C,H18D), C29(H29A,H29B), C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C31(H31), C39(H39), C11(H11), C34(H34), C13(H13),
 C36(H36), C38(H38), C20(H20), C30(H30), C8(H8)
6.c Idealised Me refined as rotating group:
 C3'(H3'A,H3'B,H3'C), C1(H1A,H1B,H1C), C19'(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C1'(H1'A,H1'B,H1'C), C3(H3A,
 H3B,H3C), C19(H19D,H19E,H19F), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22338(7) 0.77298(6) 0.29430(4) 0.0375(2) Uani 1 1 d . U . . .
Cl1 Cl 0.0990(5) 0.2878(3) 0.4774(2) 0.0891(12) Uani 0.5 1 d . U P A 2
Cl2 Cl 0.0542(4) 0.0312(3) 0.4614(2) 0.0907(12) Uani 0.5 1 d . U P A 2
S1 S 0.307(3) 0.5367(18) 0.9700(11) 0.089(4) Uani 0.170(8) 1 d D U P B 2
S2 S 0.434(2) 0.8411(13) 1.0309(6) 0.081(4) Uani 0.170(8) 1 d D U P B 2
S3 S 0.241(3) 0.5697(14) 0.8075(9) 0.065(4) Uani 0.170(8) 1 d D U P B 2
S4 S 0.3570(15) 0.8401(12) 0.8644(6) 0.053(3) Uani 0.170(8) 1 d D U P B 2
S5 S 0.27403(16) 0.87393(12) 0.68556(8) 0.0553(4) Uani 1 1 d . U . . .
S6 S 0.16285(15) 0.60070(12) 0.63678(7) 0.0491(4) Uani 1 1 d . U . . .
S1' S 0.2780(5) 0.5681(3) 0.97877(18) 0.0793(11) Uani 0.830(8) 1 d D U P B 1
S2' S 0.3599(4) 0.8651(2) 1.03131(11) 0.0699(11) Uani 0.830(8) 1 d D U P B 1
S3' S 0.2172(4) 0.5902(3) 0.81487(18) 0.0563(10) Uani 0.830(8) 1 d D U P B 1
S4' S 0.3054(4) 0.8615(2) 0.86321(13) 0.0610(9) Uani 0.830(8) 1 d D U P B 1
O1 O 0.2796(3) 0.9200(3) 0.25122(17) 0.0369(8) Uani 1 1 d . U . . .
O2 O 0.1472(4) 0.6342(4) 0.2003(2) 0.0514(10) Uani 1 1 d . U . . .
O3 O 0.4815(4) 1.2930(3) 0.3567(2) 0.0576(10) Uani 1 1 d . U . . .
O4 O 0.4594(4) 1.2547(3) 0.4705(2) 0.0550(11) Uani 1 1 d . U . . .
O5 O 0.0919(6) 0.2871(4) 0.3040(3) 0.0902(15) Uani 1 1 d D U . . .
O6 O 0.0925(12) 0.2582(7) 0.1873(6) 0.078(3) Uani 0.587(14) 1 d D U P C 3
O6' O 0.0252(19) 0.2784(11) 0.1596(9) 0.088(4) Uani 0.413(14) 1 d D U P C 2
N1 N 0.2918(4) 0.8863(3) 0.4000(2) 0.0304(9) Uani 1 1 d . U . . .
N2 N 0.1895(4) 0.6454(3) 0.3569(2) 0.0316(9) Uani 1 1 d . U . . .
N3 N 0.4125(4) 0.7803(4) 0.2934(3) 0.0475(11) Uani 1 1 d . U . . .
N4 N 1.0347(5) 0.7739(4) 0.2872(3) 0.0480(11) Uani 1 1 d . U . . .
C1 C 0.1890(16) 0.4137(11) 0.9182(8) 0.090(4) Uani 0.830(8) 1 d D U P B 1
H1A H 0.2434 0.3984 0.8853 0.135 Uiso 0.830(8) 1 calc GR . P B 1
H1B H 0.1055 0.4046 0.8861 0.135 Uiso 0.830(8) 1 calc GR . P B 1
H1C H 0.1697 0.3538 0.9502 0.135 Uiso 0.830(8) 1 calc GR . P B 1
C1' C 0.161(8) 0.394(4) 0.925(4) 0.089(9) Uani 0.170(8) 1 d D U P B 2
H1'A H 0.1491 0.3377 0.9593 0.134 Uiso 0.170(8) 1 calc GR . P B 2
H1'B H 0.1698 0.3564 0.8765 0.134 Uiso 0.170(8) 1 calc GR . P B 2
H1'C H 0.0828 0.4116 0.9155 0.134 Uiso 0.170(8) 1 calc GR . P B 2
C2 C 0.304(5) 0.6316(17) 0.9073(11) 0.070(3) Uani 0.170(8) 1 d D U P B 2
C2' C 0.2761(9) 0.6594(7) 0.9137(4) 0.061(2) Uani 0.830(8) 1 d D U P B 1
C3 C 0.282(4) 0.841(5) 1.052(3) 0.081(9) Uani 0.170(8) 1 d D U P B 2
H3A H 0.2205 0.7564 1.0515 0.121 Uiso 0.170(8) 1 calc GR . P B 2
H3B H 0.2395 0.8695 1.0122 0.121 Uiso 0.170(8) 1 calc GR . P B 2
H3C H 0.3036 0.8958 1.1021 0.121 Uiso 0.170(8) 1 calc GR . P B 2
C3' C 0.1966(10) 0.8161(7) 1.0518(4) 0.071(3) Uani 0.830(8) 1 d D U P B 1
H3'A H 0.2076 0.8510 1.1060 0.106 Uiso 0.830(8) 1 calc GR . P B 1
H3'B H 0.1518 0.7255 1.0408 0.106 Uiso 0.830(8) 1 calc GR . P B 1
H3'C H 0.1429 0.8454 1.0194 0.106 Uiso 0.830(8) 1 calc GR . P B 1
C4 C 0.365(4) 0.7564(17) 0.9341(8) 0.065(4) Uani 0.170(8) 1 d D U P B 2
C4' C 0.3122(9) 0.7820(7) 0.9354(4) 0.0621(19) Uani 0.830(8) 1 d D U P B 1
C5 C 0.269(7) 0.7127(16) 0.7829(9) 0.057(4) Uani 0.170(8) 1 d D U P B 2
C5' C 0.2483(11) 0.7297(6) 0.7868(3) 0.054(2) Uani 0.830(8) 1 d D U P B 1
C6 C 0.2339(6) 0.7336(5) 0.7132(3) 0.0522(14) Uani 1 1 d D U . . .
C7 C 0.2046(5) 0.6817(4) 0.5656(3) 0.0401(12) Uani 1 1 d . U . . .
C8 C 0.1807(5) 0.6235(4) 0.4900(3) 0.0367(12) Uani 1 1 d . U . . .
H8 H 0.1430 0.5358 0.4744 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2123(5) 0.6943(4) 0.4367(3) 0.0319(10) Uani 1 1 d . U . . .
C10 C 0.2670(5) 0.8243(4) 0.4598(3) 0.0329(11) Uani 1 1 d . U . . .
C11 C 0.2879(5) 0.8813(4) 0.5360(3) 0.0383(12) Uani 1 1 d . U . . .
H11 H 0.3233 0.9688 0.5516 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2573(5) 0.8108(4) 0.5896(3) 0.0404(12) Uani 1 1 d . U . . .
C13 C 0.1591(5) 0.5280(4) 0.3314(3) 0.0411(12) Uani 1 1 d . U . . .
H13 H 0.1596 0.4816 0.3689 0.049 Uiso 1 1 calc R . . . .
C14 C 0.1257(6) 0.4638(5) 0.2542(3) 0.0552(15) Uani 1 1 d . U . . .
C15 C 0.1190(6) 0.5199(6) 0.1924(3) 0.0573(16) Uani 1 1 d . U . . .
C16 C 0.0742(8) 0.4473(8) 0.1086(4) 0.102(3) Uani 1 1 d . U . . .
H16A H -0.0062 0.3705 0.1011 0.153 Uiso 1 1 calc GR . . . .
H16B H 0.1449 0.4275 0.0958 0.153 Uiso 1 1 calc GR . . . .
H16C H 0.0552 0.4973 0.0751 0.153 Uiso 1 1 calc GR . . . .
C17 C 0.0940(8) 0.3311(6) 0.2447(4) 0.0776(19) Uani 1 1 d . U . . .
C18 C 0.054(3) 0.1277(14) 0.1677(13) 0.088(5) Uani 0.294(7) 1 d D U P C 3
H18A H -0.1123 0.1063 0.1135 0.099 Uiso 0.206(7) 1 calc R . P C 2
H18B H -0.0151 0.1219 0.1925 0.099 Uiso 0.206(7) 1 calc R . P C 2
C18' C -0.018(4) 0.1460(18) 0.143(2) 0.083(5) Uani 0.206(7) 1 d D U P C 2
H18'A H 0.0006 0.0995 0.2046 0.106 Uiso 0.294(7) 1 calc R . P C 3
H18'B H 0.1392 0.1252 0.1886 0.106 Uiso 0.294(7) 1 calc R . P C 3
C19 C -0.013(3) 0.012(2) 0.0996(14) 0.118(7) Uani 0.294(7) 1 d D U P C 3
H19A H -0.0136 -0.0598 0.1177 0.177 Uiso 0.294(7) 1 calc GR . P C 3
H19B H 0.0368 0.0259 0.0602 0.177 Uiso 0.294(7) 1 calc GR . P C 3
H19C H -0.1044 -0.0021 0.0778 0.177 Uiso 0.294(7) 1 calc GR . P C 3
C19' C 0.056(4) 0.089(3) 0.098(2) 0.087(7) Uani 0.206(7) 1 d D U P C 2
H19'A H -0.0073 0.0070 0.0657 0.131 Uiso 0.206(7) 1 calc GR . P C 2
H19'B H 0.1240 0.0798 0.1350 0.131 Uiso 0.206(7) 1 calc GR . P C 2
H19'C H 0.0988 0.1425 0.0665 0.131 Uiso 0.206(7) 1 calc GR . P C 2
C20 C 0.3508(5) 1.0073(4) 0.4162(3) 0.0359(11) Uani 1 1 d . U . . .
H20 H 0.3777 1.0492 0.4690 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3789(5) 1.0828(4) 0.3625(3) 0.0355(11) Uani 1 1 d . U . . .
C22 C 0.3454(5) 1.0360(5) 0.2827(3) 0.0402(12) Uani 1 1 d . U . . .
C23 C 0.3806(7) 1.1147(5) 0.2266(3) 0.0655(18) Uani 1 1 d . U . . .
H23A H 0.4770 1.1653 0.2402 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.3358 1.1688 0.2283 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.3520 1.0615 0.1747 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.4420(6) 1.2158(5) 0.4021(3) 0.0445(13) Uani 1 1 d . U . . .
C25 C 0.5337(7) 1.4239(5) 0.3922(4) 0.0662(17) Uani 1 1 d . U . . .
H25A H 0.5898 1.4423 0.4447 0.079 Uiso 1 1 calc R . . . .
H25B H 0.5904 1.4727 0.3621 0.079 Uiso 1 1 calc R . . . .
C26 C 0.4284(8) 1.4600(7) 0.3965(5) 0.088(2) Uani 1 1 d . U . . .
H26A H 0.4666 1.5473 0.4240 0.132 Uiso 1 1 calc GR . . . .
H26B H 0.3695 1.4088 0.4240 0.132 Uiso 1 1 calc GR . . . .
H26C H 0.3775 1.4487 0.3445 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.0807(15) 0.1659(10) 0.3133(8) 0.075(3) Uani 0.5 1 d D U P D 1
H27A H 0.1522 0.1527 0.2949 0.090 Uiso 0.5 1 calc R . P D 1
H27B H -0.0050 0.1018 0.2792 0.090 Uiso 0.5 1 calc R . P D 1
C28 C 0.088(3) 0.144(2) 0.3951(9) 0.076(5) Uani 0.5 1 d D U P D 1
H28A H 0.1051 0.0713 0.3970 0.115 Uiso 0.5 1 calc GR . P D 1
H28B H 0.0043 0.1302 0.4082 0.115 Uiso 0.5 1 calc GR . P D 1
H28C H 0.1610 0.2168 0.4321 0.115 Uiso 0.5 1 calc GR . P D 1
C29 C 0.076(3) 0.158(2) 0.4144(13) 0.085(4) Uani 0.5 1 d . U P A 2
H29A H 0.1545 0.1761 0.3927 0.102 Uiso 0.5 1 calc R . P A 2
H29B H -0.0028 0.1326 0.3714 0.102 Uiso 0.5 1 calc R . P A 2
C30 C 0.4947(6) 0.7795(5) 0.3558(3) 0.0466(13) Uani 1 1 d . U . . .
H30 H 0.4670 0.7773 0.4022 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6166(5) 0.7817(5) 0.3559(3) 0.0455(13) Uani 1 1 d . U . . .
H31 H 0.6699 0.7795 0.4014 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6626(5) 0.7872(4) 0.2897(3) 0.0426(12) Uani 1 1 d . U . . .
C33 C 0.5775(6) 0.7914(5) 0.2263(3) 0.0560(15) Uani 1 1 d . U . . .
H33 H 0.6035 0.7968 0.1796 0.067 Uiso 1 1 calc R . . . .
C34 C 0.4580(6) 0.7877(5) 0.2306(4) 0.0548(15) Uani 1 1 d . U . . .
H34 H 0.4032 0.7905 0.1859 0.066 Uiso 1 1 calc R . . . .
C35 C 0.7889(6) 0.7832(5) 0.2879(3) 0.0455(13) Uani 1 1 d . U . . .
C36 C 0.8343(6) 0.7152(5) 0.3298(4) 0.0554(15) Uani 1 1 d . U . . .
H36 H 0.7838 0.6711 0.3612 0.066 Uiso 1 1 calc R . . . .
C37 C 0.9523(6) 0.7118(5) 0.3258(4) 0.0617(16) Uani 1 1 d . U . . .
H37 H 0.9772 0.6605 0.3530 0.074 Uiso 1 1 calc R . . . .
C38 C 0.9896(6) 0.8380(6) 0.2462(3) 0.0609(16) Uani 1 1 d . U . . .
H38 H 1.0431 0.8819 0.2158 0.073 Uiso 1 1 calc R . . . .
C39 C 0.8710(6) 0.8449(6) 0.2448(3) 0.0594(16) Uani 1 1 d . U . . .
H39 H 0.8455 0.8922 0.2141 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.995(4) . ?
Fe1 O1 1.973(3) . ?
Fe1 N3 2.117(5) . ?
Fe1 N2 2.014(4) . ?
Fe1 N1 2.009(4) . ?
Fe1 N4 2.130(5) 1_455 ?
Cl1 C29 1.71(2) . ?
Cl2 Cl2 2.057(9) 2_556 ?
Cl2 C29 1.82(2) . ?
S4' C4' 1.753(7) . ?
S4' C5' 1.764(6) . ?
S2' C3' 1.831(9) . ?
S2' C4' 1.753(7) . ?
S1' C1 1.799(12) . ?
S1' C2' 1.744(7) . ?
S3' C5' 1.762(7) . ?
S3' C2' 1.754(6) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' C2' 1.350(10) . ?
C5' C6 1.332(8) . ?
C6 S5 1.756(5) . ?
C6 S6 1.759(5) . ?
C6 C5 1.356(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S5 C12 1.745(5) . ?
S2 C4 1.766(11) . ?
S2 C3 1.835(14) . ?
S1 C2 1.747(11) . ?
S1 C1' 1.798(15) . ?
S4 C5 1.777(11) . ?
S4 C4 1.753(12) . ?
S6 C7 1.759(5) . ?
S3 C2 1.760(11) . ?
S3 C5 1.777(11) . ?
O3 C24 1.339(6) . ?
O3 C25 1.450(6) . ?
O6 C18 1.433(15) . ?
O6 C17 1.258(9) . ?
O6' C18' 1.446(17) . ?
O6' C17 1.518(17) . ?
C18' H18A 0.9900 . ?
C18' H18B 0.9900 . ?
C18' C19' 1.545(9) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
O4 C24 1.216(6) . ?
O2 C15 1.273(7) . ?
O5 C27 1.466(10) . ?
O5 C17 1.276(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.546(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 C22 1.281(6) . ?
N3 C34 1.334(7) . ?
N3 C30 1.346(7) . ?
N2 C13 1.312(6) . ?
N2 C9 1.421(6) . ?
N1 C10 1.419(6) . ?
N1 C20 1.309(6) . ?
N4 Fe1 2.130(5) 1_655 ?
N4 C37 1.325(7) . ?
N4 C38 1.339(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.372(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.441(9) . ?
C22 C23 1.498(7) . ?
C22 C21 1.402(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(8) . ?
C33 C34 1.357(8) . ?
C2 C4 1.356(13) . ?
C24 C21 1.480(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(7) . ?
C31 C30 1.375(7) . ?
C35 C39 1.384(8) . ?
C35 C32 1.461(8) . ?
C35 C36 1.388(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(9) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.543(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C10 C11 1.388(6) . ?
C10 C9 1.409(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 C7 1.401(7) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.407(7) . ?
C36 H36 0.9500 . ?
C14 C15 1.408(8) . ?
C14 C17 1.480(8) . ?
C38 H38 0.9500 . ?
C15 C16 1.529(8) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.430(6) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C7 C8 1.376(7) . ?
C30 H30 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O2 Fe1 N3 87.96(16) . . ?
O2 Fe1 N2 87.93(15) . . ?
O2 Fe1 N1 168.80(15) . . ?
O2 Fe1 N4 90.90(16) . 1_455 ?
O1 Fe1 O2 102.32(14) . . ?
O1 Fe1 N3 86.06(15) . . ?
O1 Fe1 N2 169.21(14) . . ?
O1 Fe1 N1 88.88(13) . . ?
O1 Fe1 N4 89.34(15) . 1_455 ?
N3 Fe1 N4 174.91(18) . 1_455 ?
N2 Fe1 N3 90.98(16) . . ?
N2 Fe1 N4 93.93(16) . 1_455 ?
N1 Fe1 N3 92.45(16) . . ?
N1 Fe1 N2 80.88(14) . . ?
N1 Fe1 N4 89.63(16) . 1_455 ?
C29 Cl2 Cl2 132.0(10) . 2_556 ?
C4' S4' C5' 94.7(3) . . ?
C4' S2' C3' 99.8(4) . . ?
C2' S1' C1 102.5(4) . . ?
C2' S3' C5' 95.1(3) . . ?
S2' C3' H3'A 109.5 . . ?
S2' C3' H3'B 109.5 . . ?
S2' C3' H3'C 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
S2' C4' S4' 118.1(4) . . ?
C2' C4' S4' 118.0(5) . . ?
C2' C4' S2' 123.8(5) . . ?
S3' C5' S4' 114.9(3) . . ?
C6 C5' S4' 123.7(5) . . ?
C6 C5' S3' 121.4(5) . . ?
C5' C6 S5 121.5(5) . . ?
C5' C6 S6 123.4(5) . . ?
S5 C6 S6 114.9(3) . . ?
C5 C6 S5 129.9(9) . . ?
C5 C6 S6 114.2(9) . . ?
S1' C1 H1A 109.5 . . ?
S1' C1 H1B 109.5 . . ?
S1' C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1' C2' S3' 119.6(4) . . ?
C4' C2' S1' 123.3(5) . . ?
C4' C2' S3' 117.0(5) . . ?
C12 S5 C6 95.0(2) . . ?
C4 S2 C3 97.5(16) . . ?
C2 S1 C1' 103.7(19) . . ?
C4 S4 C5 98.1(7) . . ?
C7 S6 C6 95.2(2) . . ?
C2 S3 C5 96.3(9) . . ?
C24 O3 C25 116.1(4) . . ?
C17 O6 C18 133.6(13) . . ?
C18' O6' C17 108.1(19) . . ?
O6' C18' H18A 107.4 . . ?
O6' C18' H18B 107.4 . . ?
O6' C18' C19' 119.9(19) . . ?
H18A C18' H18B 106.9 . . ?
C19' C18' H18A 107.4 . . ?
C19' C18' H18B 107.4 . . ?
C18' C19' H19A 109.5 . . ?
C18' C19' H19B 109.5 . . ?
C18' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C15 O2 Fe1 130.8(4) . . ?
C17 O5 C27 130.3(7) . . ?
O5 C27 H27A 108.0 . . ?
O5 C27 H27B 108.0 . . ?
O5 C27 C28 117.2(12) . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 O1 Fe1 132.3(3) . . ?
C34 N3 Fe1 121.6(4) . . ?
C34 N3 C30 115.9(5) . . ?
C30 N3 Fe1 122.5(4) . . ?
C13 N2 Fe1 126.0(3) . . ?
C13 N2 C9 119.7(4) . . ?
C9 N2 Fe1 114.1(3) . . ?
C10 N1 Fe1 114.2(3) . . ?
C20 N1 Fe1 125.9(3) . . ?
C20 N1 C10 119.8(4) . . ?
C37 N4 Fe1 121.7(4) . 1_655 ?
C37 N4 C38 113.9(5) . . ?
C38 N4 Fe1 124.3(4) . 1_655 ?
N4 C37 H37 117.1 . . ?
N4 C37 C36 125.8(5) . . ?
C36 C37 H37 117.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
O1 C22 C23 113.8(4) . . ?
O1 C22 C21 122.1(4) . . ?
C21 C22 C23 124.1(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(6) . . ?
S1 C2 S3 121.1(12) . . ?
C4 C2 S1 120.0(13) . . ?
C4 C2 S3 118.4(12) . . ?
O3 C24 C21 114.6(5) . . ?
O4 C24 O3 121.2(5) . . ?
O4 C24 C21 124.2(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(5) . . ?
C39 C35 C32 123.3(5) . . ?
C39 C35 C36 115.3(5) . . ?
C36 C35 C32 121.4(5) . . ?
C6 C5 S4 119.4(11) . . ?
C6 C5 S3 128.9(12) . . ?
S3 C5 S4 111.7(8) . . ?
C35 C39 H39 119.8 . . ?
C38 C39 C35 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
O6 C18 H18C 101.3 . . ?
O6 C18 H18D 101.3 . . ?
O6 C18 C19 143(2) . . ?
H18C C18 H18D 104.5 . . ?
C19 C18 H18C 101.3 . . ?
C19 C18 H18D 101.3 . . ?
S4 C4 S2 117.3(10) . . ?
C2 C4 S2 127.2(12) . . ?
C2 C4 S4 115.1(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl1 C29 Cl2 111.1(12) . . ?
Cl1 C29 H29A 109.4 . . ?
Cl1 C29 H29B 109.4 . . ?
Cl2 C29 H29A 109.4 . . ?
Cl2 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O3 C25 H25A 109.4 . . ?
O3 C25 H25B 109.4 . . ?
C26 C25 O3 111.4(6) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C11 C10 N1 125.3(4) . . ?
C11 C10 C9 119.6(4) . . ?
C9 C10 N1 115.1(4) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C33 C32 C35 123.6(5) . . ?
C31 C32 C33 115.3(6) . . ?
C31 C32 C35 121.0(5) . . ?
C11 C12 S5 123.5(4) . . ?
C11 C12 C7 119.2(4) . . ?
C7 C12 S5 117.3(4) . . ?
N3 C34 C33 124.3(5) . . ?
N3 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
N2 C13 H13 116.6 . . ?
N2 C13 C14 126.8(5) . . ?
C14 C13 H13 116.6 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C13 C14 C15 122.9(5) . . ?
C13 C14 C17 113.3(5) . . ?
C15 C14 C17 123.7(5) . . ?
N4 C38 C39 124.7(5) . . ?
N4 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
O2 C15 C14 124.0(5) . . ?
O2 C15 C16 113.6(6) . . ?
C14 C15 C16 122.4(6) . . ?
S1 C1' H1'A 109.5 . . ?
S1 C1' H1'B 109.5 . . ?
S1 C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O6 C17 O5 112.3(8) . . ?
O6 C17 C14 127.6(7) . . ?
O5 C17 O6' 135.0(7) . . ?
O5 C17 C14 118.7(5) . . ?
C14 C17 O6' 102.2(8) . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C20 H20 116.8 . . ?
N1 C20 C21 126.4(4) . . ?
C21 C20 H20 116.8 . . ?
C22 C21 C24 125.1(4) . . ?
C22 C21 C20 124.0(4) . . ?
C20 C21 C24 110.8(4) . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C12 C7 S6 115.7(4) . . ?
C8 C7 S6 123.0(4) . . ?
C8 C7 C12 121.2(4) . . ?
N3 C30 C31 123.3(6) . . ?
N3 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 N2 114.9(4) . . ?
C8 C9 N2 124.9(4) . . ?
C8 C9 C10 120.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_350K
_database_code_depnum_ccdc_archive 'CCDC 1835731'
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {1087d51c-676b-47c6-b0f0-2c763ec199b5}

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 Fe N4 O6 S6'
_chemical_formula_weight         866.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.360(11)
_cell_length_b                   12.085(10)
_cell_length_c                   16.842(14)
_cell_angle_alpha                91.22(2)
_cell_angle_beta                 109.72(2)
_cell_angle_gamma                111.47(2)
_cell_volume                     1998(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    3388
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.60

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12227
_diffrn_reflns_av_unetI/netI     0.2683
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_full        24.405
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6358
_reflns_number_gt                1890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0000P)²+3.1000P] 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         6358
_refine_ls_number_parameters     484
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.2822
_refine_ls_R_factor_gt           0.1290
_refine_ls_wR_factor_ref         0.3013
_refine_ls_wR_factor_gt          0.2426
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.099
_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 0.8509(2) 0.22935(17) 0.71523(11) 0.0701(7) Uani 1 1 d . . . . .
S1 S 0.6267(4) 0.0889(3) 0.2756(2) 0.0900(14) Uani 1 1 d . U . . .
S2 S 0.7358(4) 0.3521(3) 0.3022(2) 0.0951(14) Uani 1 1 d . U . . .
S4 S 0.5609(6) 0.3380(4) 0.1013(3) 0.1287(19) Uani 1 1 d . U . . .
S3 S 0.4749(6) 0.0793(4) 0.0796(3) 0.131(2) Uani 1 1 d . U . . .
O1 O 0.9481(9) 0.3786(8) 0.8034(5) 0.072(3) Uani 1 1 d . U . . .
O2 O 0.8189(8) 0.0839(8) 0.7714(4) 0.066(2) Uani 1 1 d . U . . .
N2 N 0.7467(9) 0.1091(9) 0.6012(6) 0.051(2) Uani 1 1 d . U . . .
N1 N 0.8519(10) 0.3492(9) 0.6279(6) 0.066(3) Uani 1 1 d . U . . .
S5 S 0.2265(8) 0.0308(6) -0.0727(4) 0.216(3) Uani 1 1 d . U . . .
O3 O 0.9379(11) 0.6876(8) 0.6488(7) 0.101(3) Uani 1 1 d . U . . .
N4 N 0.0456(11) 0.2313(9) 0.7211(6) 0.069(3) Uani 1 1 d . U . . .
S6 S 0.3183(9) 0.3235(7) -0.0478(4) 0.221(3) Uani 1 1 d . U . . .
N3 N 0.6572(11) 0.2295(8) 0.7190(7) 0.064(3) Uani 1 1 d . U . . .
O6 O 0.5686(12) -0.2464(8) 0.5542(7) 0.119(4) Uani 1 1 d . U . . .
C29 C 0.4228(15) 0.2356(10) 0.7225(10) 0.067(4) Uani 1 1 d . U . . .
C15 C 0.8003(12) 0.2891(11) 0.5411(8) 0.063(4) Uani 1 1 d . U . . .
C20 C 0.7412(11) 0.1638(12) 0.5280(8) 0.062(3) Uani 1 1 d . U . . .
C8 C 0.6896(12) -0.0061(11) 0.5966(7) 0.057(3) Uani 1 1 d . U . . .
H8 H 0.637989 -0.050869 0.541944 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8812(13) 0.4608(13) 0.6435(8) 0.076(4) Uani 1 1 d . U . . .
H1 H 0.863034 0.500174 0.596790 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6898(13) 0.1623(12) 0.3778(7) 0.066(4) Uani 1 1 d . U . . .
C32 C 0.2916(15) 0.2331(12) 0.7194(9) 0.084(4) Uani 1 1 d . U . . .
C17 C 0.7450(13) 0.2889(12) 0.3921(8) 0.067(4) Uani 1 1 d . U . . .
C9 C 0.6964(13) -0.0693(11) 0.6623(9) 0.060(3) Uani 1 1 d . U . . .
C19 C 0.6895(12) 0.1040(10) 0.4477(8) 0.066(4) Uani 1 1 d . U . . .
H19 H 0.652097 0.020163 0.438702 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9381(14) 0.5296(13) 0.7241(10) 0.080(4) Uani 1 1 d . U . . .
C5 C 0.9656(16) 0.6582(17) 0.7271(11) 0.097(5) Uani 1 1 d . U . . .
C28 C 0.4413(15) 0.2324(12) 0.6493(9) 0.080(4) Uani 1 1 d . U . . .
H28 H 0.373406 0.229002 0.598235 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7613(14) -0.0261(12) 0.7494(11) 0.071(4) Uani 1 1 d . U . . .
C3 C 0.9684(15) 0.4887(13) 0.7978(10) 0.083(5) Uani 1 1 d . U . . .
C31 C 0.6363(15) 0.2288(11) 0.7889(8) 0.077(4) Uani 1 1 d . U . . .
H31 H 0.704853 0.228773 0.838421 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7999(13) 0.3486(11) 0.4732(8) 0.069(4) Uani 1 1 d . U . . .
H16 H 0.838254 0.432446 0.482908 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6209(18) -0.2014(16) 0.6272(12) 0.098(5) Uani 1 1 d . U . . .
O4 O 1.0030(14) 0.7295(9) 0.7870(7) 0.152(6) Uani 1 1 d . U . . .
O5 O 0.6126(13) -0.2705(10) 0.6853(7) 0.135(4) Uani 1 1 d . U . . .
C21 C 0.6393(15) 0.2189(12) 0.2328(9) 0.084(4) Uani 1 1 d . U . . .
C30 C 0.5157(16) 0.2282(13) 0.7956(10) 0.101(5) Uani 1 1 d . U . . .
H30 H 0.500869 0.223082 0.846731 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5609(17) 0.2341(12) 0.6507(9) 0.089(5) Uani 1 1 d . U . . .
H27 H 0.576397 0.238791 0.599797 0.107 Uiso 1 1 calc R U . . .
C11 C 0.7720(16) -0.1004(12) 0.8177(8) 0.112(6) Uani 1 1 d . U . . .
H11A H 0.846537 -0.052925 0.868948 0.169 Uiso 1 1 calc R U . . .
H11B H 0.787422 -0.168323 0.800200 0.169 Uiso 1 1 calc R U . . .
H11C H 0.688889 -0.128319 0.828408 0.169 Uiso 1 1 calc R U . . .
C36 C 0.193(2) 0.1358(16) 0.7228(10) 0.127(6) Uani 1 1 d . U . . .
H36 H 0.205189 0.063724 0.725432 0.152 Uiso 1 1 calc R U . . .
C22 C 0.5652(17) 0.2132(13) 0.1499(10) 0.103(5) Uani 1 1 d . U . . .
C6 C 0.971(2) 0.8114(16) 0.6457(12) 0.144(7) Uani 1 1 d . U . . .
H6A H 1.067723 0.857439 0.675917 0.173 Uiso 1 1 calc R U . . .
H6B H 0.921330 0.840859 0.671594 0.173 Uiso 1 1 calc R U . . .
C4 C 1.0307(17) 0.5602(12) 0.8889(7) 0.128(7) Uani 1 1 d . U . . .
H4A H 0.988033 0.512717 0.924214 0.193 Uiso 1 1 calc R U . . .
H4B H 1.016195 0.633662 0.887222 0.193 Uiso 1 1 calc R U . . .
H4C H 1.126640 0.578724 0.912249 0.193 Uiso 1 1 calc R U . . .
C35 C 0.0728(18) 0.1374(15) 0.7225(10) 0.120(5) Uani 1 1 d . U . . .
H35 H 0.006126 0.064801 0.723413 0.144 Uiso 1 1 calc R U . . .
C33 C 0.2643(18) 0.3284(15) 0.7168(10) 0.121(5) Uani 1 1 d . U . . .
H33 H 0.328528 0.400771 0.713374 0.145 Uiso 1 1 calc R U . . .
C7 C 0.932(2) 0.8221(14) 0.5563(13) 0.173(10) Uani 1 1 d . U . . .
H7A H 0.986375 0.797562 0.532518 0.259 Uiso 1 1 calc R U . . .
H7B H 0.946736 0.904352 0.550269 0.259 Uiso 1 1 calc R U . . .
H7C H 0.837649 0.771409 0.526544 0.259 Uiso 1 1 calc R U . . .
C34 C 0.1406(19) 0.3260(14) 0.7190(10) 0.116(5) Uani 1 1 d . U . . .
H34 H 0.128165 0.397853 0.718907 0.139 Uiso 1 1 calc R U . . .
C24 C 0.367(2) 0.1314(18) 0.0104(10) 0.137(6) Uani 1 1 d . U . . .
C23 C 0.409(2) 0.2505(18) 0.0224(12) 0.137(6) Uani 1 1 d . U . . .
C26 C 0.177(2) -0.0955(18) -0.0251(12) 0.215(9) Uani 1 1 d . U . . .
H26A H 0.178189 -0.162743 -0.055747 0.323 Uiso 1 1 calc R U . . .
H26B H 0.086630 -0.113895 -0.026438 0.323 Uiso 1 1 calc R U . . .
H26C H 0.238903 -0.079650 0.033141 0.323 Uiso 1 1 calc R U . . .
C13 C 0.557(2) -0.4071(15) 0.6418(12) 0.190(8) Uani 1 1 d . U . . .
H13A H 0.458327 -0.443967 0.612987 0.228 Uiso 1 1 calc R U . . .
H13B H 0.601446 -0.419391 0.604652 0.228 Uiso 1 1 calc R U . . .
C14 C 0.610(2) -0.4433(18) 0.7340(13) 0.228(9) Uani 1 1 d . U . . .
H14A H 0.587730 -0.528480 0.727850 0.341 Uiso 1 1 calc R U . . .
H14B H 0.567360 -0.422686 0.769078 0.341 Uiso 1 1 calc R U . . .
H14C H 0.706980 -0.400461 0.760306 0.341 Uiso 1 1 calc R U . . .
C25 C 0.273(3) 0.387(2) 0.0172(16) 0.293(13) Uani 1 1 d . U . . .
H25A H 0.188856 0.331563 0.019095 0.440 Uiso 1 1 calc R U . . .
H25B H 0.261631 0.457813 -0.002983 0.440 Uiso 1 1 calc R U . . .
H25C H 0.342519 0.410017 0.073466 0.440 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 O2 1.988(9) . ?
Fe1 O1 2.000(8) . ?
Fe1 N2 2.071(8) . ?
Fe1 N1 2.086(10) . ?
Fe1 N4 2.171(11) 1_655 ?
Fe1 N3 2.223(11) . ?
S1 C18 1.703(12) . ?
S1 C21 1.721(14) . ?
S2 C17 1.699(12) . ?
S2 C21 1.709(14) . ?
S4 C23 1.71(2) . ?
S4 C22 1.740(15) . ?
S3 C24 1.704(18) . ?
S3 C22 1.719(15) . ?
O1 C3 1.276(14) . ?
O2 C10 1.229(13) . ?
N2 C8 1.291(12) . ?
N2 C20 1.405(13) . ?
N1 C1 1.264(13) . ?
N1 C15 1.439(13) . ?
S5 C24 1.725(18) . ?
S5 C26 1.74(2) . ?
O3 C5 1.336(16) . ?
O3 C6 1.409(17) . ?
N4 C35 1.281(15) . ?
N4 C34 1.264(17) . ?
S6 C25 1.64(3) . ?
S6 C23 1.771(17) . ?
N3 C31 1.276(14) . ?
N3 C27 1.313(15) . ?
O6 C12 1.184(16) . ?
C29 C30 1.354(16) . ?
C29 C28 1.321(16) . ?
C29 C32 1.463(17) . ?
C15 C16 1.363(14) . ?
C15 C20 1.391(14) . ?
C20 C19 1.344(13) . ?
C8 C9 1.355(14) . ?
C8 H8 0.9300 . ?
C1 C2 1.385(15) . ?
C1 H1 0.9300 . ?
C18 C17 1.403(15) . ?
C18 C19 1.385(14) . ?
C32 C33 1.295(16) . ?
C32 C36 1.31(2) . ?
C17 C16 1.353(14) . ?
C9 C10 1.386(16) . ?
C9 C12 1.500(19) . ?
C19 H19 0.9300 . ?
C2 C3 1.330(17) . ?
C2 C5 1.47(2) . ?
C5 O4 1.160(15) . ?
C28 C27 1.343(17) . ?
C28 H28 0.9300 . ?
C10 C11 1.475(16) . ?
C3 C4 1.537(16) . ?
C31 C30 1.410(17) . ?
C31 H31 0.9300 . ?
C16 H16 0.9300 . ?
C12 O5 1.305(15) . ?
O5 C13 1.590(18) . ?
C21 C22 1.350(17) . ?
C30 H30 0.9300 . ?
C27 H27 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C36 C35 1.37(2) . ?
C36 H36 0.9300 . ?
C6 C7 1.44(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C35 H35 0.9300 . ?
C33 C34 1.41(2) . ?
C33 H33 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 H34 0.9300 . ?
C24 C23 1.33(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 C14 1.60(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 110.1(3) . . ?
O2 Fe1 N2 85.7(4) . . ?
O1 Fe1 N2 164.1(4) . . ?
O2 Fe1 N1 165.2(4) . . ?
O1 Fe1 N1 84.5(4) . . ?
N2 Fe1 N1 79.7(4) . . ?
O2 Fe1 N4 90.2(4) . 1_655 ?
O1 Fe1 N4 89.8(4) . 1_655 ?
N2 Fe1 N4 92.3(4) . 1_655 ?
N1 Fe1 N4 92.1(4) . 1_655 ?
O2 Fe1 N3 88.0(4) . . ?
O1 Fe1 N3 87.5(3) . . ?
N2 Fe1 N3 91.1(4) . . ?
N1 Fe1 N3 90.5(4) . . ?
N4 Fe1 N3 176.1(4) 1_655 . ?
C18 S1 C21 93.1(7) . . ?
C17 S2 C21 95.2(7) . . ?
C23 S4 C22 90.7(9) . . ?
C24 S3 C22 94.2(8) . . ?
C3 O1 Fe1 132.0(9) . . ?
C10 O2 Fe1 137.5(9) . . ?
C8 N2 C20 122.1(10) . . ?
C8 N2 Fe1 123.7(8) . . ?
C20 N2 Fe1 114.2(8) . . ?
C1 N1 C15 120.3(12) . . ?
C1 N1 Fe1 127.0(9) . . ?
C15 N1 Fe1 112.4(8) . . ?
C24 S5 C26 102.1(10) . . ?
C5 O3 C6 115.5(14) . . ?
C35 N4 C34 113.8(16) . . ?
C35 N4 Fe1 123.9(11) . 1_455 ?
C34 N4 Fe1 122.3(11) . 1_455 ?
C25 S6 C23 100.9(11) . . ?
C31 N3 C27 116.7(13) . . ?
C31 N3 Fe1 121.2(11) . . ?
C27 N3 Fe1 122.1(10) . . ?
C30 C29 C28 121.0(15) . . ?
C30 C29 C32 121.4(14) . . ?
C28 C29 C32 117.2(15) . . ?
C16 C15 C20 120.1(11) . . ?
C16 C15 N1 123.4(12) . . ?
C20 C15 N1 116.3(12) . . ?
C19 C20 C15 118.3(13) . . ?
C19 C20 N2 124.9(12) . . ?
C15 C20 N2 116.7(11) . . ?
N2 C8 C9 127.3(11) . . ?
N2 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
N1 C1 C2 125.6(14) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C17 C18 C19 118.1(10) . . ?
C17 C18 S1 118.3(10) . . ?
C19 C18 S1 123.6(10) . . ?
C33 C32 C36 113.7(17) . . ?
C33 C32 C29 122.9(15) . . ?
C36 C32 C29 123.3(14) . . ?
C16 C17 C18 119.0(11) . . ?
C16 C17 S2 126.3(11) . . ?
C18 C17 S2 114.7(10) . . ?
C10 C9 C8 128.6(13) . . ?
C10 C9 C12 122.3(13) . . ?
C8 C9 C12 109.1(13) . . ?
C20 C19 C18 122.6(12) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C3 C2 C1 125.7(15) . . ?
C3 C2 C5 118.0(13) . . ?
C1 C2 C5 116.3(16) . . ?
O4 C5 O3 121.1(18) . . ?
O4 C5 C2 127.5(18) . . ?
O3 C5 C2 111.4(14) . . ?
C27 C28 C29 118.2(14) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
O2 C10 C9 117.1(13) . . ?
O2 C10 C11 117.1(14) . . ?
C9 C10 C11 125.8(13) . . ?
O1 C3 C2 123.7(14) . . ?
O1 C3 C4 108.2(14) . . ?
C2 C3 C4 128.1(14) . . ?
N3 C31 C30 124.1(14) . . ?
N3 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
C17 C16 C15 121.7(12) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O6 C12 O5 118.9(17) . . ?
O6 C12 C9 126.8(16) . . ?
O5 C12 C9 114.3(15) . . ?
C12 O5 C13 109.1(13) . . ?
C22 C21 S1 120.3(12) . . ?
C22 C21 S2 122.6(12) . . ?
S1 C21 S2 116.7(9) . . ?
C29 C30 C31 115.3(14) . . ?
C29 C30 H30 122.3 . . ?
C31 C30 H30 122.3 . . ?
N3 C27 C28 124.3(14) . . ?
N3 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C36 C32 121.9(16) . . ?
C35 C36 H36 119.1 . . ?
C32 C36 H36 119.1 . . ?
C21 C22 S3 122.1(12) . . ?
C21 C22 S4 124.5(12) . . ?
S3 C22 S4 113.2(9) . . ?
O3 C6 C7 106.0(16) . . ?
O3 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
O3 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C35 C36 124.8(18) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C32 C33 C34 122.2(17) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C34 C33 123.5(16) . . ?
N4 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C23 C24 S3 113.9(15) . . ?
C23 C24 S5 126.7(16) . . ?
S3 C24 S5 119.0(12) . . ?
C24 C23 S4 120.7(15) . . ?
C24 C23 S6 121.1(17) . . ?
S4 C23 S6 118.1(12) . . ?
S5 C26 H26A 109.5 . . ?
S5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 O5 89.9(13) . . ?
C14 C13 H13A 113.7 . . ?
O5 C13 H13A 113.7 . . ?
C14 C13 H13B 113.7 . . ?
O5 C13 H13B 113.7 . . ?
H13A C13 H13B 110.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S6 C25 H25A 109.5 . . ?
S6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_H2L
_database_code_depnum_ccdc_archive 'CCDC 1942248'
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {feb299df-fb7b-47c0-898c-5c8d0abee79f}

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 N3 O6 S6'
_chemical_formula_weight         697.92

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'

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

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

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

_cell_length_a                   4.7950(15)
_cell_length_b                   25.807(8)
_cell_length_c                   26.902(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.827(6)
_cell_angle_gamma                90
_cell_volume                     3327.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2413
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      20.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.455
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18416
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5874
_reflns_number_gt                3423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0630P)²+1.9001P] 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         5874
_refine_ls_number_parameters     395
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.070
_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
S1 S 1.1667(2) 0.35766(4) 0.28533(4) 0.0526(3) Uani 1 1 d . . . . .
S2 S 1.0173(3) 0.27133(5) 0.35281(4) 0.0607(4) Uani 1 1 d . . . . .
S3 S 1.5689(3) 0.40579(5) 0.36984(4) 0.0644(4) Uani 1 1 d . . . . .
S4 S 1.4281(3) 0.32188(5) 0.43911(4) 0.0664(4) Uani 1 1 d . . . . .
S5 S 1.9181(3) 0.46311(5) 0.44636(5) 0.0746(4) Uani 1 1 d . . . . .
S6 S 1.7901(3) 0.36693(6) 0.52270(5) 0.0729(4) Uani 1 1 d . . . . .
O1 O 0.1022(9) 0.14152(16) 0.14868(13) 0.0930(12) Uani 1 1 d . . . . .
O2 O 0.0441(7) 0.25809(14) 0.09112(13) 0.0769(10) Uani 1 1 d . . . . .
O3 O -0.0875(9) 0.12329(13) 0.31622(14) 0.0950(13) Uani 1 1 d . . . . .
O4 O -0.2542(12) 0.06341(19) 0.26642(17) 0.147(2) Uani 1 1 d . . . . .
O5 O 0.6193(9) 0.39949(13) 0.06313(13) 0.0865(12) Uani 1 1 d . . . . .
O6 O 0.3111(9) 0.38116(15) 0.00266(13) 0.1000(13) Uani 1 1 d . . . . .
N1 N 0.3218(7) 0.20267(13) 0.21613(12) 0.0486(9) Uani 1 1 d . . . . .
H1 H 0.292442 0.198890 0.184637 0.058 Uiso 1 1 calc R U . . .
N2 N 0.4371(7) 0.28666(12) 0.15449(12) 0.0459(8) Uani 1 1 d . . . . .
H2 H 0.306227 0.264594 0.148237 0.055 Uiso 1 1 calc R U . . .
C1 C 0.1832(9) 0.17240(16) 0.24622(15) 0.0480(11) Uani 1 1 d . . . . .
H1A H 0.197297 0.180080 0.279981 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0192(9) 0.13046(16) 0.23254(16) 0.0533(11) Uani 1 1 d . . . . .
C3 C -0.0141(11) 0.1156(2) 0.1807(2) 0.0700(14) Uani 1 1 d . . . . .
C4 C -0.1898(14) 0.0703(2) 0.1637(2) 0.105(2) Uani 1 1 d . . . . .
H4A H -0.378182 0.075270 0.173765 0.158 Uiso 1 1 calc R U . . .
H4B H -0.116143 0.039047 0.178278 0.158 Uiso 1 1 calc R U . . .
H4C H -0.187214 0.067737 0.128094 0.158 Uiso 1 1 calc R U . . .
C5 C -0.1210(12) 0.1016(2) 0.2718(2) 0.0717(14) Uani 1 1 d . . . . .
C6 C -0.2257(19) 0.0970(3) 0.3570(3) 0.138(3) Uani 1 1 d D U . . .
H6A H -0.400087 0.081994 0.344673 0.165 Uiso 1 1 calc R U . . .
H6B H -0.107822 0.069101 0.369658 0.165 Uiso 1 1 calc R U . . .
C7 C -0.279(2) 0.1325(3) 0.3961(3) 0.185(4) Uani 1 1 d D U . . .
H7A H -0.105659 0.145357 0.409950 0.278 Uiso 1 1 calc R U . . .
H7B H -0.380008 0.115249 0.421538 0.278 Uiso 1 1 calc R U . . .
H7C H -0.388401 0.160981 0.383163 0.278 Uiso 1 1 calc R U . . .
C8 C 0.4848(9) 0.32210(16) 0.11991(15) 0.0502(11) Uani 1 1 d . . . . .
H8 H 0.626722 0.345862 0.126761 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3414(10) 0.32674(16) 0.07447(15) 0.0527(11) Uani 1 1 d . . . . .
C10 C 0.1248(10) 0.28987(19) 0.06013(17) 0.0602(12) Uani 1 1 d . . . . .
C11 C 0.0041(12) 0.2875(2) 0.00845(17) 0.0828(17) Uani 1 1 d . . . . .
H11A H -0.104676 0.256413 0.004434 0.124 Uiso 1 1 calc R U . . .
H11B H 0.152124 0.287281 -0.014747 0.124 Uiso 1 1 calc R U . . .
H11C H -0.112988 0.317103 0.002367 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4176(12) 0.37078(19) 0.04235(18) 0.0653(13) Uani 1 1 d . . . . .
C13 C 0.6985(15) 0.4458(2) 0.0363(2) 0.104(2) Uani 1 1 d . . . . .
H13A H 0.836768 0.437353 0.012037 0.124 Uiso 1 1 calc R U . . .
H13B H 0.536836 0.460509 0.018883 0.124 Uiso 1 1 calc R U . . .
C14 C 0.8117(17) 0.4825(3) 0.0717(3) 0.133(3) Uani 1 1 d . U . . .
H14A H 0.665119 0.495292 0.091863 0.200 Uiso 1 1 calc R U . . .
H14B H 0.894899 0.510778 0.054446 0.200 Uiso 1 1 calc R U . . .
H14C H 0.950887 0.465748 0.092584 0.200 Uiso 1 1 calc R U . . .
C15 C 0.5159(8) 0.24098(15) 0.23232(14) 0.0427(10) Uani 1 1 d . . . . .
C16 C 0.6456(9) 0.23799(15) 0.27904(15) 0.0480(11) Uani 1 1 d . . . . .
H16 H 0.601246 0.210839 0.300095 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8388(8) 0.27438(15) 0.29494(14) 0.0433(10) Uani 1 1 d . . . . .
C18 C 0.9108(8) 0.31430(15) 0.26289(14) 0.0423(10) Uani 1 1 d . . . . .
C19 C 0.7849(8) 0.31793(15) 0.21603(14) 0.0452(10) Uani 1 1 d . . . . .
H19 H 0.835782 0.344466 0.194766 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5831(8) 0.28234(15) 0.20042(14) 0.0411(9) Uani 1 1 d . . . . .
C21 C 1.2042(9) 0.32937(15) 0.34478(15) 0.0472(10) Uani 1 1 d . . . . .
C22 C 1.3718(9) 0.34963(16) 0.38018(15) 0.0527(11) Uani 1 1 d . . . . .
C23 C 1.6383(9) 0.37268(17) 0.46284(16) 0.0536(11) Uani 1 1 d . . . . .
C24 C 1.6965(9) 0.41086(17) 0.43170(16) 0.0556(12) Uani 1 1 d . . . . .
C25 C 1.5439(11) 0.3306(2) 0.55646(18) 0.0775(15) Uani 1 1 d . . . . .
H25A H 1.372083 0.349581 0.557741 0.116 Uiso 1 1 calc R U . . .
H25B H 1.616210 0.324639 0.589654 0.116 Uiso 1 1 calc R U . . .
H25C H 1.510511 0.297964 0.540201 0.116 Uiso 1 1 calc R U . . .
C26 C 1.6880(12) 0.51677(19) 0.4356(2) 0.0885(18) Uani 1 1 d . . . . .
H26A H 1.634389 0.518260 0.400917 0.133 Uiso 1 1 calc R U . . .
H26B H 1.781379 0.548321 0.445094 0.133 Uiso 1 1 calc R U . . .
H26C H 1.524756 0.512537 0.454922 0.133 Uiso 1 1 calc R U . . .
N3 N 0.2567(19) 0.4272(3) 0.1755(3) 0.142(3) Uani 1 1 d . . . . .
C27 C 0.430(2) 0.4446(3) 0.1993(3) 0.108(3) Uani 1 1 d . U . . .
C28 C 0.6416(17) 0.4671(3) 0.2307(3) 0.131(3) Uani 1 1 d . . . . .
H28A H 0.620723 0.504099 0.230657 0.196 Uiso 1 1 calc R U . . .
H28B H 0.821681 0.458186 0.218600 0.196 Uiso 1 1 calc R U . . .
H28C H 0.625229 0.454210 0.263921 0.196 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
S1 C18 1.754(4) . ?
S1 C21 1.762(4) . ?
S2 C17 1.754(4) . ?
S2 C21 1.762(4) . ?
S3 C22 1.757(5) . ?
S3 C24 1.759(4) . ?
S4 C22 1.752(4) . ?
S4 C23 1.761(4) . ?
S5 C24 1.754(5) . ?
S5 C26 1.788(5) . ?
S6 C23 1.752(4) . ?
S6 C25 1.779(5) . ?
O1 C3 1.238(6) . ?
O2 C10 1.240(5) . ?
O3 C5 1.326(6) . ?
O3 C6 1.466(6) . ?
O4 C5 1.180(6) . ?
O5 C12 1.328(6) . ?
O5 C13 1.454(6) . ?
O6 C12 1.199(5) . ?
N1 C1 1.320(5) . ?
N1 C15 1.417(5) . ?
N1 H1 0.8600 . ?
N2 C8 1.330(5) . ?
N2 C20 1.405(5) . ?
N2 H2 0.8600 . ?
C1 C2 1.381(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.449(6) . ?
C2 C5 1.472(6) . ?
C3 C4 1.504(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 C7 1.426(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.452(6) . ?
C9 C12 1.481(6) . ?
C10 C11 1.490(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.436(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.387(5) . ?
C15 C20 1.413(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.333(5) . ?
C23 C24 1.328(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N3 C27 1.125(10) . ?
C27 C28 1.424(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C21 95.62(19) . . ?
C17 S2 C21 95.09(19) . . ?
C22 S3 C24 94.8(2) . . ?
C22 S4 C23 95.4(2) . . ?
C24 S5 C26 101.1(2) . . ?
C23 S6 C25 104.5(2) . . ?
C5 O3 C6 115.7(5) . . ?
C12 O5 C13 116.6(4) . . ?
C1 N1 C15 124.3(3) . . ?
C1 N1 H1 117.9 . . ?
C15 N1 H1 117.9 . . ?
C8 N2 C20 125.3(4) . . ?
C8 N2 H2 117.4 . . ?
C20 N2 H2 117.4 . . ?
N1 C1 C2 126.5(4) . . ?
N1 C1 H1A 116.8 . . ?
C2 C1 H1A 116.8 . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 C5 118.4(4) . . ?
C3 C2 C5 121.1(4) . . ?
O1 C3 C2 119.3(4) . . ?
O1 C3 C4 117.9(5) . . ?
C2 C3 C4 122.8(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 O3 120.8(5) . . ?
O4 C5 C2 126.4(5) . . ?
O3 C5 C2 112.8(4) . . ?
C7 C6 O3 110.5(6) . . ?
C7 C6 H6A 109.5 . . ?
O3 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
O3 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 125.7(4) . . ?
N2 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 C12 117.1(4) . . ?
C10 C9 C12 122.4(4) . . ?
O2 C10 C9 119.4(4) . . ?
O2 C10 C11 118.6(5) . . ?
C9 C10 C11 121.9(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 O5 122.3(5) . . ?
O6 C12 C9 125.8(5) . . ?
O5 C12 C9 111.9(4) . . ?
C14 C13 O5 108.1(5) . . ?
C14 C13 H13A 110.1 . . ?
O5 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
O5 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 120.7(3) . . ?
C16 C15 C20 119.2(4) . . ?
N1 C15 C20 120.1(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 S2 123.3(3) . . ?
C18 C17 S2 117.3(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 S1 123.4(3) . . ?
C17 C18 S1 116.3(3) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 N2 122.4(3) . . ?
C19 C20 C15 119.1(3) . . ?
N2 C20 C15 118.5(4) . . ?
C22 C21 S1 121.9(3) . . ?
C22 C21 S2 122.9(3) . . ?
S1 C21 S2 115.2(2) . . ?
C21 C22 S4 123.9(4) . . ?
C21 C22 S3 121.7(3) . . ?
S4 C22 S3 114.3(2) . . ?
C24 C23 S6 123.6(3) . . ?
C24 C23 S4 116.9(3) . . ?
S6 C23 S4 119.1(3) . . ?
C23 C24 S5 124.5(3) . . ?
C23 C24 S3 117.9(3) . . ?
S5 C24 S3 117.4(3) . . ?
S6 C25 H25A 109.5 . . ?
S6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S5 C26 H26A 109.5 . . ?
S5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 177.8(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C15 N1 C1 C2 -171.4(4) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
N1 C1 C2 C5 -179.6(4) . . . . ?
C1 C2 C3 O1 -1.3(8) . . . . ?
C5 C2 C3 O1 178.4(5) . . . . ?
C1 C2 C3 C4 180.0(5) . . . . ?
C5 C2 C3 C4 -0.3(8) . . . . ?
C6 O3 C5 O4 -0.1(9) . . . . ?
C6 O3 C5 C2 179.0(5) . . . . ?
C1 C2 C5 O4 -175.4(6) . . . . ?
C3 C2 C5 O4 4.8(9) . . . . ?
C1 C2 C5 O3 5.5(7) . . . . ?
C3 C2 C5 O3 -174.3(4) . . . . ?
C5 O3 C6 C7 -155.3(8) . . . . ?
C20 N2 C8 C9 -179.9(4) . . . . ?
N2 C8 C9 C10 -2.5(7) . . . . ?
N2 C8 C9 C12 176.8(4) . . . . ?
C8 C9 C10 O2 9.0(7) . . . . ?
C12 C9 C10 O2 -170.3(4) . . . . ?
C8 C9 C10 C11 -168.3(4) . . . . ?
C12 C9 C10 C11 12.4(7) . . . . ?
C13 O5 C12 O6 2.5(8) . . . . ?
C13 O5 C12 C9 -176.1(5) . . . . ?
C8 C9 C12 O6 -178.3(5) . . . . ?
C10 C9 C12 O6 1.1(8) . . . . ?
C8 C9 C12 O5 0.3(6) . . . . ?
C10 C9 C12 O5 179.6(4) . . . . ?
C12 O5 C13 C14 153.8(6) . . . . ?
C1 N1 C15 C16 22.4(6) . . . . ?
C1 N1 C15 C20 -158.7(4) . . . . ?
N1 C15 C16 C17 178.7(4) . . . . ?
C20 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C15 C16 C17 S2 -177.9(3) . . . . ?
C21 S2 C17 C16 -178.7(4) . . . . ?
C21 S2 C17 C18 5.1(4) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
S2 C17 C18 C19 177.8(3) . . . . ?
C16 C17 C18 S1 -177.9(3) . . . . ?
S2 C17 C18 S1 -1.5(4) . . . . ?
C21 S1 C18 C19 177.8(4) . . . . ?
C21 S1 C18 C17 -2.9(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
S1 C18 C19 C20 -180.0(3) . . . . ?
C18 C19 C20 N2 175.6(4) . . . . ?
C18 C19 C20 C15 -2.6(6) . . . . ?
C8 N2 C20 C19 4.6(6) . . . . ?
C8 N2 C20 C15 -177.1(4) . . . . ?
C16 C15 C20 C19 2.3(6) . . . . ?
N1 C15 C20 C19 -176.6(4) . . . . ?
C16 C15 C20 N2 -176.0(4) . . . . ?
N1 C15 C20 N2 5.1(6) . . . . ?
C18 S1 C21 C22 -176.3(4) . . . . ?
C18 S1 C21 S2 6.3(3) . . . . ?
C17 S2 C21 C22 175.8(4) . . . . ?
C17 S2 C21 S1 -6.9(3) . . . . ?
S1 C21 C22 S4 -177.4(2) . . . . ?
S2 C21 C22 S4 -0.3(6) . . . . ?
S1 C21 C22 S3 -0.4(5) . . . . ?
S2 C21 C22 S3 176.7(2) . . . . ?
C23 S4 C22 C21 -175.5(4) . . . . ?
C23 S4 C22 S3 7.3(3) . . . . ?
C24 S3 C22 C21 174.6(4) . . . . ?
C24 S3 C22 S4 -8.2(3) . . . . ?
C25 S6 C23 C24 154.8(4) . . . . ?
C25 S6 C23 S4 -32.8(3) . . . . ?
C22 S4 C23 C24 -3.2(4) . . . . ?
C22 S4 C23 S6 -176.1(3) . . . . ?
S6 C23 C24 S5 -3.5(6) . . . . ?
S4 C23 C24 S5 -176.0(3) . . . . ?
S6 C23 C24 S3 170.4(3) . . . . ?
S4 C23 C24 S3 -2.1(5) . . . . ?
C26 S5 C24 C23 -121.8(5) . . . . ?
C26 S5 C24 S3 64.2(3) . . . . ?
C22 S3 C24 C23 6.3(4) . . . . ?
C22 S3 C24 S5 -179.4(3) . . . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.057




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