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

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

data_l1
_database_code_depnum_ccdc_archive 'CCDC 2041797'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N4 O2'
_chemical_formula_sum            'C30 H22 N4 O2'
_chemical_formula_weight         470.51
_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'
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'

_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                   5.6724(3)
_cell_length_b                   9.5997(5)
_cell_length_c                   11.4710(5)
_cell_angle_alpha                76.473(2)
_cell_angle_beta                 89.157(2)
_cell_angle_gamma                76.126(2)
_cell_volume                     589.02(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.134
_cell_measurement_theta_min      3.658
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.9202.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10495
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2100
_reflns_number_total             2905
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.072
_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)+(0.0721P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15)
;
_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
O1 O 0.0286(2) 0.76522(11) 0.04668(10) 0.0666(3) Uani 1 1 d . . . . .
N1 N 1.0649(2) 0.61512(13) 0.62849(11) 0.0639(4) Uani 1 1 d . . . . .
N2 N 0.6177(2) 0.82735(12) 0.40617(10) 0.0517(3) Uani 1 1 d . . . . .
C1 C 1.2181(3) 0.62835(18) 0.70940(14) 0.0712(5) Uani 1 1 d . . . . .
H1 H 1.332951 0.544099 0.748339 0.085 Uiso 1 1 calc R U . . .
C2 C 1.2169(3) 0.75898(19) 0.73883(14) 0.0689(4) Uani 1 1 d . . . . .
H2 H 1.330900 0.763356 0.794442 0.083 Uiso 1 1 calc R U . . .
C3 C 1.0448(3) 0.88228(18) 0.68482(16) 0.0756(5) Uani 1 1 d . . . . .
H3 H 1.037237 0.972133 0.703985 0.091 Uiso 1 1 calc R U . . .
C4 C 0.8828(3) 0.87127(16) 0.60145(15) 0.0650(4) Uani 1 1 d . . . . .
H4 H 0.762570 0.953472 0.563915 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9010(2) 0.73682(14) 0.57431(11) 0.0471(3) Uani 1 1 d . . . . .
C6 C 0.7460(2) 0.71883(14) 0.47987(12) 0.0506(3) Uani 1 1 d . . . . .
H6 H 0.743048 0.624010 0.474694 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4709(2) 0.80322(13) 0.31756(11) 0.0462(3) Uani 1 1 d . . . . .
C8 C 0.4590(3) 0.89079(16) 0.20246(13) 0.0608(4) Uani 1 1 d . . . . .
H8 H 0.548888 0.961818 0.185171 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3158(3) 0.87439(16) 0.11290(13) 0.0605(4) Uani 1 1 d . . . . .
H9 H 0.311519 0.932786 0.035466 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1793(2) 0.77111(14) 0.13873(12) 0.0501(3) Uani 1 1 d . . . . .
C11 C 0.1819(2) 0.68638(15) 0.25361(13) 0.0531(3) Uani 1 1 d . . . . .
H11 H 0.085301 0.619037 0.271435 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3289(2) 0.70183(15) 0.34241(12) 0.0494(3) Uani 1 1 d . . . . .
H12 H 0.332453 0.643423 0.419788 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0190(2) 0.62884(15) 0.02864(12) 0.0496(3) Uani 1 1 d . . . . .
C14 C -0.1890(2) 0.62372(16) -0.02845(13) 0.0571(4) Uani 1 1 d . . . . .
H14 H -0.317306 0.707350 -0.047866 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2080(2) 0.50530(16) 0.05711(13) 0.0564(4) Uani 1 1 d . . . . .
H15 H 0.348982 0.508393 0.095730 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.3880(14) . ?
O1 C13 1.3861(16) . ?
N1 C1 1.3285(18) . ?
N1 C5 1.3310(17) . ?
N2 C6 1.2538(17) . ?
N2 C7 1.4170(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3771(19) . ?
C5 C6 1.4714(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.3823(19) . ?
C7 C12 1.3844(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.3789(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.3765(19) . ?
C10 C11 1.375(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.3818(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.3740(17) . ?
C13 C15 1.372(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3818(19) 2_565 ?
C15 H15 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
C13 O1 C10 119.17(10) . . ?
C1 N1 C5 117.14(12) . . ?
C6 N2 C7 119.54(11) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.82(14) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.56(14) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.73(14) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.08(14) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.61(12) . . ?
N1 C5 C6 115.17(11) . . ?
C4 C5 C6 122.18(12) . . ?
N2 C6 C5 122.05(12) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 N2 118.29(12) . . ?
C8 C7 C12 118.56(12) . . ?
C12 C7 N2 123.06(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.98(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.63(13) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 O1 117.03(12) . . ?
C11 C10 O1 122.48(12) . . ?
C11 C10 C9 120.32(12) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.66(12) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.79(12) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 O1 116.24(12) . . ?
C15 C13 O1 123.86(12) . . ?
C15 C13 C14 119.76(12) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.20(13) . 2_565 ?
C15 C14 H14 119.9 2_565 . ?
C13 C15 C14 120.04(12) . 2_565 ?
C13 C15 H15 120.0 . . ?
C14 C15 H15 120.0 2_565 . ?

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
O1 C10 C11 C12 -177.33(12) . . . . ?
O1 C13 C14 C15 175.83(13) . . . 2_565 ?
O1 C13 C15 C14 -175.49(13) . . . 2_565 ?
N1 C1 C2 C3 1.9(3) . . . . ?
N1 C5 C6 N2 -165.96(14) . . . . ?
N2 C7 C8 C9 -178.82(13) . . . . ?
N2 C7 C12 C11 177.58(11) . . . . ?
C1 N1 C5 C4 -1.7(2) . . . . ?
C1 N1 C5 C6 176.14(13) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 2.3(3) . . . . ?
C3 C4 C5 C6 -175.43(15) . . . . ?
C4 C5 C6 N2 11.9(2) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C6 N2 C7 C8 -138.84(15) . . . . ?
C6 N2 C7 C12 44.80(19) . . . . ?
C7 N2 C6 C5 -179.64(12) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C8 C9 C10 O1 176.54(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -2.2(2) . . . . ?
C10 O1 C13 C14 156.04(13) . . . . ?
C10 O1 C13 C15 -28.3(2) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C12 C7 C8 C9 -2.3(2) . . . . ?
C13 O1 C10 C9 136.24(15) . . . . ?
C13 O1 C10 C11 -48.47(19) . . . . ?
C14 C13 C15 C14 0.0(3) . . . 2_565 ?
C15 C13 C14 C15 0.0(3) . . . 2_565 ?

_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_1co
_database_code_depnum_ccdc_archive 'CCDC 2041800'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H44 Co2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Co4 N24 O17 S8'
_chemical_formula_weight         2870.79
_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 0.0181 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'
Co Co -2.3653 3.6143 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1254(6)
_cell_length_b                   13.9281(4)
_cell_length_c                   24.4535(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.9740(10)
_cell_angle_gamma                90
_cell_volume                     6762.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.107
_cell_measurement_theta_min      3.846
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    5.533
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.5836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Dark-red
_exptl_crystal_colour_primary    Dark-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33871
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.226
_diffrn_reflns_theta_min         3.877
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6080
_reflns_number_total             6601
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+26.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34 \\sim O4-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C34) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C34, O4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H4B)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(H4A)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Co1 Co 0.32442(2) 0.71084(3) 0.68685(2) 0.02184(16) Uani 1 1 d . . . . .
S1 S 0.14199(5) 0.93795(7) 0.64530(5) 0.0466(3) Uani 1 1 d . . . . .
S2 S 0.41383(5) 0.69052(7) 0.89717(4) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.42913(13) 0.91144(16) 0.47375(11) 0.0347(6) Uani 1 1 d . . . . .
O2 O 0.55921(13) 0.75473(16) 0.33331(12) 0.0372(6) Uani 1 1 d . . . . .
O3 O 0.23516(17) 0.4138(3) 0.35951(17) 0.0673(9) Uani 1 1 d . . . . .
H3A H 0.263378 0.454875 0.357556 0.101 Uiso 1 1 d R U . . .
O4 O 0.2442(2) 0.4170(3) 0.47462(18) 0.0781(11) Uani 1 1 d D U . . .
H4A H 0.239327 0.418780 0.439076 0.117 Uiso 0.58(5) 1 calc R U P A 1
H4B H 0.234458 0.418919 0.438338 0.117 Uiso 0.42(5) 1 calc R U P A 2
O5 O 0.5002(6) 0.5113(11) 0.4983(9) 0.0355(19) Uani 0.25 1 d D U P B -1
H5A H 0.515453 0.455797 0.497847 0.053 Uiso 0.25 1 d R U P B -1
N1 N 0.24284(14) 0.7993(2) 0.67263(13) 0.0308(6) Uani 1 1 d . . . . .
N2 N 0.35247(14) 0.70036(19) 0.77683(13) 0.0274(6) Uani 1 1 d . . . . .
N3 N 0.26485(12) 0.58305(18) 0.67002(12) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.30291(12) 0.68386(18) 0.59351(11) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.58233(12) 0.35901(17) 0.31274(11) 0.0214(5) Uani 1 1 d . . . . .
N6 N 0.60875(13) 0.17064(18) 0.31054(11) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.20108(16) 0.8560(2) 0.66102(15) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.37729(16) 0.6952(2) 0.82639(16) 0.0279(7) Uani 1 1 d . . . . .
C3 C 0.24263(16) 0.5351(2) 0.70751(15) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.252161 0.559812 0.745684 0.037 Uiso 1 1 calc R U . . .
C4 C 0.20603(19) 0.4501(3) 0.69217(17) 0.0390(8) Uani 1 1 d . . . . .
H4 H 0.191560 0.417308 0.719875 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1910(2) 0.4142(3) 0.63746(18) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.164679 0.357627 0.626084 0.051 Uiso 1 1 calc R U . . .
C6 C 0.21504(19) 0.4618(3) 0.59849(16) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.206789 0.437296 0.560428 0.045 Uiso 1 1 calc R U . . .
C7 C 0.25135(16) 0.5461(2) 0.61656(14) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.27709(16) 0.6014(2) 0.57730(14) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.274501 0.576127 0.540515 0.032 Uiso 1 1 calc R U . . .
C9 C 0.33177(15) 0.7373(2) 0.55814(13) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.32628(15) 0.8369(2) 0.55848(14) 0.0263(6) Uani 1 1 d . . . . .
H10 H 0.300180 0.866489 0.578643 0.032 Uiso 1 1 calc R U . . .
C11 C 0.35891(16) 0.8931(2) 0.52937(14) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.355414 0.961105 0.529780 0.033 Uiso 1 1 calc R U . . .
C12 C 0.39665(16) 0.8495(2) 0.49966(14) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.40069(17) 0.7499(2) 0.49758(15) 0.0295(7) Uani 1 1 d . . . . .
H13 H 0.425274 0.720157 0.476140 0.035 Uiso 1 1 calc R U . . .
C14 C 0.36826(16) 0.6947(2) 0.52728(15) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.371182 0.626657 0.526393 0.034 Uiso 1 1 calc R U . . .
C15 C 0.46116(16) 0.8707(2) 0.43784(15) 0.0267(7) Uani 1 1 d . . . . .
C16 C 0.53055(17) 0.8673(2) 0.45840(15) 0.0319(7) Uani 1 1 d . . . . .
H16 H 0.555342 0.891494 0.495960 0.038 Uiso 1 1 calc R U . . .
C17 C 0.56383(16) 0.8281(2) 0.42333(16) 0.0316(7) Uani 1 1 d . . . . .
H17 H 0.611628 0.825728 0.436393 0.038 Uiso 1 1 calc R U . . .
C18 C 0.52616(18) 0.7925(2) 0.36929(17) 0.0304(7) Uani 1 1 d . . . . .
C19 C 0.45629(18) 0.7975(2) 0.34879(17) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.431199 0.774032 0.311115 0.039 Uiso 1 1 calc R U . . .
C20 C 0.42365(16) 0.8367(2) 0.38374(16) 0.0304(7) Uani 1 1 d . . . . .
H20 H 0.375879 0.840214 0.370525 0.036 Uiso 1 1 calc R U . . .
C21 C 0.56187(16) 0.6559(2) 0.32977(15) 0.0271(7) Uani 1 1 d . . . . .
C22 C 0.58922(15) 0.6202(2) 0.28946(14) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.603919 0.663012 0.266012 0.031 Uiso 1 1 calc R U . . .
C23 C 0.59483(14) 0.5223(2) 0.28381(14) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.613561 0.497774 0.256443 0.029 Uiso 1 1 calc R U . . .
C24 C 0.57317(14) 0.4593(2) 0.31802(14) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.54570(15) 0.4959(2) 0.35822(14) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.530813 0.453135 0.381557 0.030 Uiso 1 1 calc R U . . .
C26 C 0.54001(16) 0.5943(2) 0.36432(15) 0.0283(7) Uani 1 1 d . . . . .
H26 H 0.521422 0.619089 0.391720 0.034 Uiso 1 1 calc R U . . .
C27 C 0.53889(15) 0.3003(2) 0.31935(14) 0.0246(6) Uani 1 1 d . . . . .
H27 H 0.499181 0.323692 0.324716 0.030 Uiso 1 1 calc R U . . .
C28 C 0.55082(15) 0.1968(2) 0.31858(14) 0.0241(6) Uani 1 1 d . . . . .
C29 C 0.50611(16) 0.1311(2) 0.32742(15) 0.0288(7) Uani 1 1 d . . . . .
H29 H 0.466218 0.152059 0.333476 0.035 Uiso 1 1 calc R U . . .
C30 C 0.52080(17) 0.0340(2) 0.32724(15) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.491084 -0.012802 0.333204 0.038 Uiso 1 1 calc R U . . .
C31 C 0.57924(18) 0.0065(2) 0.31826(16) 0.0325(7) Uani 1 1 d . . . . .
H31 H 0.590027 -0.059612 0.317418 0.039 Uiso 1 1 calc R U . . .
C32 C 0.62221(16) 0.0769(2) 0.31044(14) 0.0273(6) Uani 1 1 d . . . . .
H32 H 0.662668 0.057568 0.304815 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2225(2) 0.3193(3) 0.3444(3) 0.0645(14) Uani 1 1 d . . . . .
H33A H 0.212316 0.312189 0.302401 0.097 Uiso 1 1 calc R U . . .
H33B H 0.183894 0.297447 0.354675 0.097 Uiso 1 1 calc R U . . .
H33C H 0.262149 0.280713 0.365319 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2997(9) 0.3608(16) 0.5039(6) 0.061(3) Uani 0.58(5) 1 d D U P A 1
H34A H 0.297996 0.300905 0.482373 0.092 Uiso 0.58(5) 1 calc R U P A 1
H34B H 0.299365 0.346086 0.542939 0.092 Uiso 0.58(5) 1 calc R U P A 1
H34C H 0.341066 0.395777 0.506918 0.092 Uiso 0.58(5) 1 calc R U P A 1
C35 C 0.4319(5) 0.5062(10) 0.4921(6) 0.033(2) Uani 0.25 1 d D U P B -1
H35A H 0.423236 0.447266 0.510311 0.050 Uiso 0.25 1 d R U P B -1
H35B H 0.419016 0.561996 0.510311 0.050 Uiso 0.25 1 d R U P B -1
H35C H 0.405356 0.505306 0.450451 0.050 Uiso 0.25 1 d R U P B -1
C34A C 0.3163(9) 0.3931(18) 0.5023(9) 0.056(4) Uani 0.42(5) 1 d D U P A 2
H34D H 0.325490 0.331037 0.487634 0.085 Uiso 0.42(5) 1 calc R U P A 2
H34E H 0.327437 0.389407 0.544557 0.085 Uiso 0.42(5) 1 calc R U P A 2
H34F H 0.343751 0.442949 0.493003 0.085 Uiso 0.42(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.049(3) . ?
Co1 N2 2.079(3) . ?
Co1 N3 2.137(3) . ?
Co1 N4 2.202(3) . ?
Co1 N5 2.194(2) 5_666 ?
Co1 N6 2.159(3) 5_666 ?
S1 C1 1.637(3) . ?
S2 C2 1.638(4) . ?
O1 C12 1.383(4) . ?
O1 C15 1.399(4) . ?
O2 C18 1.400(4) . ?
O2 C21 1.381(4) . ?
O3 H3A 0.8397 . ?
O3 C33 1.367(6) . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.388(9) . ?
O4 C34A 1.478(14) . ?
O5 H5A 0.8396 . ?
O5 C35 1.4001(10) . ?
N1 C1 1.145(4) . ?
N2 C2 1.147(5) . ?
N3 C3 1.342(4) . ?
N3 C7 1.342(4) . ?
N4 C8 1.275(4) . ?
N4 C9 1.426(4) . ?
N5 C24 1.422(4) . ?
N5 C27 1.280(4) . ?
N6 C28 1.354(4) . ?
N6 C32 1.336(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 C8 1.472(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 C14 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 C20 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(5) . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.465(4) . ?
C28 C29 1.384(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9801 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9802 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 98.10(11) . . ?
N1 Co1 N3 93.57(10) . . ?
N1 Co1 N4 93.61(11) . . ?
N1 Co1 N5 165.72(11) . 5_666 ?
N1 Co1 N6 92.80(10) . 5_666 ?
N2 Co1 N3 94.67(10) . . ?
N2 Co1 N4 165.53(10) . . ?
N2 Co1 N5 91.89(10) . 5_666 ?
N2 Co1 N6 94.31(10) . 5_666 ?
N3 Co1 N4 76.05(10) . . ?
N3 Co1 N5 95.76(9) . 5_666 ?
N3 Co1 N6 168.15(10) . 5_666 ?
N5 Co1 N4 78.24(9) 5_666 . ?
N6 Co1 N4 93.58(10) 5_666 . ?
N6 Co1 N5 76.22(9) 5_666 5_666 ?
C12 O1 C15 117.2(2) . . ?
C21 O2 C18 117.0(2) . . ?
C33 O3 H3A 135.9 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
C35 O5 H5A 109.7 . . ?
C1 N1 Co1 171.4(3) . . ?
C2 N2 Co1 170.1(3) . . ?
C3 N3 Co1 127.1(2) . . ?
C7 N3 Co1 115.0(2) . . ?
C7 N3 C3 117.8(3) . . ?
C8 N4 Co1 113.0(2) . . ?
C8 N4 C9 120.5(3) . . ?
C9 N4 Co1 124.1(2) . . ?
C24 N5 Co1 125.80(18) . 5_666 ?
C27 N5 Co1 113.4(2) . 5_666 ?
C27 N5 C24 119.4(2) . . ?
C28 N6 Co1 113.86(19) . 5_666 ?
C32 N6 Co1 127.6(2) . 5_666 ?
C32 N6 C28 117.8(3) . . ?
N1 C1 S1 179.2(4) . . ?
N2 C2 S2 178.5(3) . . ?
N3 C3 H3 119.0 . . ?
N3 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H6 120.8 . . ?
N3 C7 C6 123.0(3) . . ?
N3 C7 C8 115.6(3) . . ?
C6 C7 C8 121.4(3) . . ?
N4 C8 C7 118.9(3) . . ?
N4 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 N4 117.6(3) . . ?
C14 C9 N4 122.7(3) . . ?
C14 C9 C10 119.6(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.5(3) . . ?
O1 C12 C13 124.0(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 O1 117.8(3) . . ?
C20 C15 O1 120.1(3) . . ?
C20 C15 C16 122.1(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 O2 119.2(3) . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 O2 119.2(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O2 C21 C22 115.8(3) . . ?
O2 C21 C26 123.3(3) . . ?
C26 C21 C22 120.9(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N5 118.8(3) . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 N5 121.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
N5 C27 H27 120.2 . . ?
N5 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
N6 C28 C27 115.8(3) . . ?
N6 C28 C29 123.0(3) . . ?
C29 C28 C27 121.3(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
N6 C32 C31 122.6(3) . . ?
N6 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.8 . . ?
O5 C35 H35B 110.2 . . ?
O5 C35 H35C 108.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
Co1 N3 C3 C4 -177.6(3) . . . . ?
Co1 N3 C7 C6 178.1(3) . . . . ?
Co1 N3 C7 C8 -2.5(3) . . . . ?
Co1 N4 C8 C7 13.5(4) . . . . ?
Co1 N4 C9 C10 -52.5(3) . . . . ?
Co1 N4 C9 C14 123.0(3) . . . . ?
Co1 N5 C24 C23 47.7(4) 5_666 . . . ?
Co1 N5 C24 C25 -129.5(3) 5_666 . . . ?
Co1 N5 C27 C28 -7.9(4) 5_666 . . . ?
Co1 N6 C28 C27 8.3(3) 5_666 . . . ?
Co1 N6 C28 C29 -169.7(3) 5_666 . . . ?
Co1 N6 C32 C31 169.2(3) 5_666 . . . ?
O1 C12 C13 C14 177.3(3) . . . . ?
O1 C15 C16 C17 -179.3(3) . . . . ?
O1 C15 C20 C19 179.5(3) . . . . ?
O2 C18 C19 C20 -178.6(3) . . . . ?
O2 C21 C22 C23 178.9(3) . . . . ?
O2 C21 C26 C25 -179.0(3) . . . . ?
N3 C3 C4 C5 -0.9(6) . . . . ?
N3 C7 C8 N4 -7.8(4) . . . . ?
N4 C9 C10 C11 173.8(3) . . . . ?
N4 C9 C14 C13 -174.1(3) . . . . ?
N5 C24 C25 C26 177.2(3) . . . . ?
N5 C27 C28 N6 -0.1(5) . . . . ?
N5 C27 C28 C29 177.9(3) . . . . ?
N6 C28 C29 C30 -0.9(5) . . . . ?
C3 N3 C7 C6 0.8(5) . . . . ?
C3 N3 C7 C8 -179.8(3) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C5 C6 C7 N3 0.7(6) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 N4 171.6(3) . . . . ?
C7 N3 C3 C4 -0.7(5) . . . . ?
C8 N4 C9 C10 146.5(3) . . . . ?
C8 N4 C9 C14 -38.0(4) . . . . ?
C9 N4 C8 C7 176.5(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C11 C12 O1 -177.8(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C12 O1 C15 C16 -107.1(3) . . . . ?
C12 O1 C15 C20 73.8(4) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C14 C9 C10 C11 -1.9(5) . . . . ?
C15 O1 C12 C11 -172.8(3) . . . . ?
C15 O1 C12 C13 7.8(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C16 C17 C18 O2 178.7(3) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 O2 C21 C22 174.0(3) . . . . ?
C18 O2 C21 C26 -7.0(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C21 O2 C18 C17 102.8(3) . . . . ?
C21 O2 C18 C19 -80.0(4) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
C22 C23 C24 N5 -177.4(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 N5 C27 C28 -175.1(3) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C27 N5 C24 C23 -146.8(3) . . . . ?
C27 N5 C24 C25 35.9(4) . . . . ?
C27 C28 C29 C30 -178.8(3) . . . . ?
C28 N6 C32 C31 0.0(5) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 N6 -0.9(5) . . . . ?
C32 N6 C28 C27 179.0(3) . . . . ?
C32 N6 C28 C29 1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1mn
_database_code_depnum_ccdc_archive 'CCDC 2041798'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H44 Mn2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Mn4 N24 O17 S8'
_chemical_formula_weight         2854.83
_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 0.0181 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'
Mn Mn -0.5299 2.8052 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.2830(5)
_cell_length_b                   13.9996(3)
_cell_length_c                   24.4132(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.7590(10)
_cell_angle_gamma                90
_cell_volume                     6845.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.507
_cell_measurement_theta_min      3.853
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.6884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28051
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.500
_diffrn_reflns_theta_min         3.852
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6314
_reflns_number_total             6721
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.776
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+34.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34
 1.4 with sigma of 0.01
 O3-H3A
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C34, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
 H4A(0.75) H4B(0.25) C34(0.75) H34A(0.75) H34B(0.75) H34C(0.75) C34A(0.25)
 H34D(0.25) H34E(0.25) H34F(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mn1 Mn 0.32262(3) 0.71147(4) 0.69199(2) 0.02409(17) Uani 1 1 d . . . . .
S1 S 0.13948(6) 0.94181(9) 0.64245(6) 0.0582(3) Uani 1 1 d . . . . .
S2 S 0.41857(5) 0.69123(8) 0.90470(4) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.42719(14) 0.90911(18) 0.47368(12) 0.0372(6) Uani 1 1 d . . . . .
O2 O 0.55965(16) 0.75297(19) 0.33537(15) 0.0460(8) Uani 1 1 d . . . . .
O3 O 0.2335(2) 0.4145(3) 0.3572(2) 0.0806(12) Uani 1 1 d D . . . .
H3A H 0.260738 0.446943 0.346837 0.121 Uiso 1 1 d DR U . . .
O5 O 0.4996(10) 0.507(6) 0.503(4) 0.057(8) Uani 0.25 1 d D U P A -1
H5A H 0.514811 0.451171 0.502736 0.086 Uiso 0.25 1 d R U P A -1
N1 N 0.24111(17) 0.8080(2) 0.67684(16) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.35237(15) 0.6932(2) 0.78573(14) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.26255(14) 0.5751(2) 0.66910(12) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.30073(14) 0.6813(2) 0.59237(12) 0.0259(6) Uani 1 1 d . . . . .
N5 N 0.57957(13) 0.35899(19) 0.31182(12) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.60564(14) 0.1687(2) 0.30956(12) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.19872(18) 0.8625(3) 0.66242(17) 0.0324(8) Uani 1 1 d . . . . .
C2 C 0.37908(18) 0.6918(3) 0.83431(18) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.24028(19) 0.5245(3) 0.70522(16) 0.0344(8) Uani 1 1 d . . . . .
H3 H 0.249660 0.546793 0.743931 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2040(2) 0.4408(3) 0.68842(18) 0.0440(10) Uani 1 1 d . . . . .
H4 H 0.188887 0.406644 0.715185 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1904(3) 0.4081(3) 0.6328(2) 0.0509(11) Uani 1 1 d . . . . .
H5 H 0.164437 0.352034 0.619942 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2151(2) 0.4583(3) 0.59531(18) 0.0412(9) Uani 1 1 d . . . . .
H6 H 0.207645 0.435935 0.556901 0.049 Uiso 1 1 calc R U . . .
C7 C 0.25081(18) 0.5417(3) 0.61495(15) 0.0298(7) Uani 1 1 d . . . . .
C8 C 0.27685(17) 0.5983(2) 0.57671(15) 0.0282(7) Uani 1 1 d . . . . .
H8 H 0.275870 0.573122 0.540303 0.034 Uiso 1 1 calc R U . . .
C9 C 0.32984(16) 0.7349(2) 0.55731(14) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.32529(17) 0.8342(2) 0.55837(14) 0.0270(7) Uani 1 1 d . . . . .
H10 H 0.299624 0.863603 0.578840 0.032 Uiso 1 1 calc R U . . .
C11 C 0.35800(18) 0.8900(2) 0.52973(14) 0.0282(7) Uani 1 1 d . . . . .
H11 H 0.355193 0.957704 0.530838 0.034 Uiso 1 1 calc R U . . .
C12 C 0.39480(18) 0.8470(2) 0.49947(15) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.39867(19) 0.7487(3) 0.49699(17) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.423341 0.719625 0.475489 0.040 Uiso 1 1 calc R U . . .
C14 C 0.36621(18) 0.6923(3) 0.52616(16) 0.0313(8) Uani 1 1 d . . . . .
H14 H 0.368949 0.624700 0.524759 0.038 Uiso 1 1 calc R U . . .
C15 C 0.45978(19) 0.8690(2) 0.43840(16) 0.0300(7) Uani 1 1 d . . . . .
C16 C 0.5288(2) 0.8674(3) 0.45922(17) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.552957 0.892883 0.496473 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5624(2) 0.8275(3) 0.42431(19) 0.0386(9) Uani 1 1 d . . . . .
H17 H 0.609755 0.825638 0.437539 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5258(2) 0.7910(2) 0.37050(19) 0.0347(9) Uani 1 1 d . . . . .
C19 C 0.4569(2) 0.7951(3) 0.34956(19) 0.0374(9) Uani 1 1 d . . . . .
H19 H 0.432714 0.771096 0.311933 0.045 Uiso 1 1 calc R U . . .
C20 C 0.42337(19) 0.8347(3) 0.38403(18) 0.0345(8) Uani 1 1 d . . . . .
H20 H 0.375998 0.838052 0.370288 0.041 Uiso 1 1 calc R U . . .
C21 C 0.56146(18) 0.6542(2) 0.33124(17) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.58797(18) 0.6189(3) 0.29029(16) 0.0310(7) Uani 1 1 d . . . . .
H22 H 0.602702 0.661586 0.266893 0.037 Uiso 1 1 calc R U . . .
C23 C 0.59263(16) 0.5214(2) 0.28401(15) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.610847 0.496921 0.256304 0.032 Uiso 1 1 calc R U . . .
C24 C 0.57074(16) 0.4586(2) 0.31816(15) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.54443(17) 0.4952(2) 0.35885(15) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.529509 0.452551 0.382151 0.034 Uiso 1 1 calc R U . . .
C26 C 0.53971(19) 0.5931(3) 0.36582(17) 0.0323(8) Uani 1 1 d . . . . .
H26 H 0.521921 0.617691 0.393769 0.039 Uiso 1 1 calc R U . . .
C27 C 0.53809(17) 0.2997(2) 0.32051(15) 0.0269(7) Uani 1 1 d . . . . .
H27 H 0.499529 0.322818 0.327532 0.032 Uiso 1 1 calc R U . . .
C28 C 0.54957(17) 0.1967(2) 0.31972(15) 0.0259(7) Uani 1 1 d . . . . .
C29 C 0.50538(18) 0.1323(3) 0.33016(16) 0.0307(7) Uani 1 1 d . . . . .
H29 H 0.466580 0.154113 0.337284 0.037 Uiso 1 1 calc R U . . .
C30 C 0.51905(19) 0.0350(3) 0.32999(17) 0.0347(8) Uani 1 1 d . . . . .
H30 H 0.489879 -0.010734 0.337320 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5755(2) 0.0061(3) 0.31902(16) 0.0339(8) Uani 1 1 d . . . . .
H31 H 0.585533 -0.059832 0.318039 0.041 Uiso 1 1 calc R U . . .
C32 C 0.61760(18) 0.0750(2) 0.30942(15) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.656763 0.054516 0.302411 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2195(3) 0.3217(4) 0.3404(3) 0.0734(17) Uani 1 1 d . . . . .
H33A H 0.206379 0.317311 0.297964 0.110 Uiso 1 1 calc R U . . .
H33B H 0.182768 0.299021 0.352745 0.110 Uiso 1 1 calc R U . . .
H33C H 0.259113 0.282284 0.358469 0.110 Uiso 1 1 calc R U . . .
C35 C 0.4308(8) 0.5039(17) 0.4929(8) 0.061(4) Uani 0.25 1 d D U P A -1
H35A H 0.422189 0.445071 0.511160 0.092 Uiso 0.25 1 d R U P A -1
H35B H 0.417919 0.559781 0.511160 0.092 Uiso 0.25 1 d R U P A -1
H35C H 0.404299 0.503071 0.451330 0.092 Uiso 0.25 1 d R U P A -1
O4 O 0.2435(2) 0.4161(4) 0.4722(2) 0.0971(15) Uani 1 1 d D U . . .
H4A H 0.232648 0.407081 0.436152 0.146 Uiso 0.75 1 calc R U P B 1
H4B H 0.238569 0.418121 0.436585 0.146 Uiso 0.25 1 calc R U P C 2
C34 C 0.3121(5) 0.3847(8) 0.5009(5) 0.089(3) Uani 0.75 1 d D U P D 1
H34A H 0.317982 0.320716 0.487023 0.134 Uiso 0.75 1 calc R U P D 1
H34B H 0.321791 0.382847 0.543081 0.134 Uiso 0.75 1 calc R U P D 1
H34C H 0.342711 0.429333 0.491872 0.134 Uiso 0.75 1 calc R U P D 1
C34A C 0.2962(13) 0.345(2) 0.5018(14) 0.058(6) Uani 0.25 1 d . U P D 2
H34D H 0.282527 0.281564 0.484882 0.088 Uiso 0.25 1 calc R U P D 2
H34E H 0.302462 0.343400 0.543409 0.088 Uiso 0.25 1 calc R U P D 2
H34F H 0.338208 0.363102 0.496417 0.088 Uiso 0.25 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.130(3) . ?
Mn1 N2 2.173(3) . ?
Mn1 N3 2.260(3) . ?
Mn1 N4 2.355(3) . ?
Mn1 N5 2.334(3) 5_666 ?
Mn1 N6 2.277(3) 5_666 ?
S1 C1 1.626(4) . ?
S2 C2 1.638(4) . ?
O1 C12 1.386(4) . ?
O1 C15 1.394(4) . ?
O2 C18 1.398(4) . ?
O2 C21 1.388(4) . ?
O3 H3A 0.8399 . ?
O3 C33 1.364(7) . ?
O5 H5A 0.8432 . ?
O5 C35 1.4000(11) . ?
N1 C1 1.143(5) . ?
N2 C2 1.129(5) . ?
N3 C3 1.336(5) . ?
N3 C7 1.344(5) . ?
N4 C8 1.273(5) . ?
N4 C9 1.427(4) . ?
N5 C24 1.423(4) . ?
N5 C27 1.280(4) . ?
N6 C28 1.356(4) . ?
N6 C32 1.337(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C8 1.469(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(5) . ?
C9 C14 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 C20 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C26 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.464(5) . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9825 . ?
C35 H35B 0.9838 . ?
C35 H35C 0.9805 . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.459(8) . ?
O4 C34A 1.49(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N2 100.80(13) . . ?
N1 Mn1 N3 97.66(12) . . ?
N1 Mn1 N4 93.97(12) . . ?
N1 Mn1 N5 161.13(12) . 5_666 ?
N1 Mn1 N6 92.37(12) . 5_666 ?
N2 Mn1 N3 95.75(11) . . ?
N2 Mn1 N4 162.18(11) . . ?
N2 Mn1 N5 92.65(10) . 5_666 ?
N2 Mn1 N6 98.38(11) . 5_666 ?
N3 Mn1 N4 72.26(10) . . ?
N3 Mn1 N5 94.06(10) . 5_666 ?
N3 Mn1 N6 160.82(10) . 5_666 ?
N5 Mn1 N4 75.56(10) 5_666 . ?
N6 Mn1 N4 90.83(10) 5_666 . ?
N6 Mn1 N5 72.45(10) 5_666 5_666 ?
C12 O1 C15 117.1(3) . . ?
C21 O2 C18 117.2(3) . . ?
C33 O3 H3A 121.9 . . ?
C35 O5 H5A 110.8 . . ?
C1 N1 Mn1 171.5(3) . . ?
C2 N2 Mn1 166.5(3) . . ?
C3 N3 Mn1 125.6(2) . . ?
C3 N3 C7 118.4(3) . . ?
C7 N3 Mn1 116.0(2) . . ?
C8 N4 Mn1 113.2(2) . . ?
C8 N4 C9 120.6(3) . . ?
C9 N4 Mn1 123.4(2) . . ?
C24 N5 Mn1 124.8(2) . 5_666 ?
C27 N5 Mn1 114.0(2) . 5_666 ?
C27 N5 C24 119.6(3) . . ?
C28 N6 Mn1 115.3(2) . 5_666 ?
C32 N6 Mn1 126.4(2) . 5_666 ?
C32 N6 C28 117.7(3) . . ?
N1 C1 S1 178.9(4) . . ?
N2 C2 S2 179.0(4) . . ?
N3 C3 H3 118.7 . . ?
N3 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
N3 C7 C6 122.1(3) . . ?
N3 C7 C8 116.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
N4 C8 C7 120.0(3) . . ?
N4 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 N4 117.8(3) . . ?
C14 C9 N4 122.6(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 O1 115.3(3) . . ?
C13 C12 O1 124.0(3) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 O1 117.9(3) . . ?
C20 C15 O1 120.0(3) . . ?
C20 C15 C16 122.0(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 O2 118.9(4) . . ?
C17 C18 C19 121.6(4) . . ?
C19 C18 O2 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.0(4) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O2 C21 C22 115.7(3) . . ?
C26 C21 O2 123.2(3) . . ?
C26 C21 C22 121.1(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N5 118.0(3) . . ?
C25 C24 N5 122.5(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.8(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N5 C27 H27 119.7 . . ?
N5 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
N6 C28 C27 116.6(3) . . ?
N6 C28 C29 122.6(3) . . ?
C29 C28 C27 120.8(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
N6 C32 C31 123.1(3) . . ?
N6 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C35 H35A 106.6 . . ?
O5 C35 H35B 109.4 . . ?
O5 C35 H35C 112.7 . . ?
H35A C35 H35B 109.8 . . ?
H35A C35 H35C 109.2 . . ?
H35B C35 H35C 109.1 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
Mn1 N3 C3 C4 -179.5(3) . . . . ?
Mn1 N3 C7 C6 179.5(3) . . . . ?
Mn1 N3 C7 C8 -1.3(4) . . . . ?
Mn1 N4 C8 C7 14.6(4) . . . . ?
Mn1 N4 C9 C10 -51.1(4) . . . . ?
Mn1 N4 C9 C14 124.0(3) . . . . ?
Mn1 N5 C24 C23 45.5(4) 5_666 . . . ?
Mn1 N5 C24 C25 -131.2(3) 5_666 . . . ?
Mn1 N5 C27 C28 -7.8(4) 5_666 . . . ?
Mn1 N6 C28 C27 7.9(4) 5_666 . . . ?
Mn1 N6 C28 C29 -170.7(3) 5_666 . . . ?
Mn1 N6 C32 C31 170.2(3) 5_666 . . . ?
O1 C12 C13 C14 177.7(3) . . . . ?
O1 C15 C16 C17 -179.9(3) . . . . ?
O1 C15 C20 C19 179.9(3) . . . . ?
O2 C18 C19 C20 -178.7(3) . . . . ?
O2 C21 C22 C23 178.9(3) . . . . ?
O2 C21 C26 C25 -179.2(4) . . . . ?
N3 C3 C4 C5 0.1(7) . . . . ?
N3 C7 C8 N4 -9.6(5) . . . . ?
N4 C9 C10 C11 173.8(3) . . . . ?
N4 C9 C14 C13 -174.1(3) . . . . ?
N5 C24 C25 C26 176.7(3) . . . . ?
N5 C27 C28 N6 0.1(5) . . . . ?
N5 C27 C28 C29 178.8(3) . . . . ?
N6 C28 C29 C30 -0.2(5) . . . . ?
C3 N3 C7 C6 1.7(5) . . . . ?
C3 N3 C7 C8 -179.1(3) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C4 C5 C6 C7 -2.2(7) . . . . ?
C5 C6 C7 N3 0.4(6) . . . . ?
C5 C6 C7 C8 -178.8(4) . . . . ?
C6 C7 C8 N4 169.6(4) . . . . ?
C7 N3 C3 C4 -1.9(6) . . . . ?
C8 N4 C9 C10 149.2(3) . . . . ?
C8 N4 C9 C14 -35.7(5) . . . . ?
C9 N4 C8 C7 176.2(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 O1 -178.2(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 O1 C15 C16 -107.7(4) . . . . ?
C12 O1 C15 C20 73.9(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C15 O1 C12 C11 -174.3(3) . . . . ?
C15 O1 C12 C13 6.8(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C20 C19 1.6(6) . . . . ?
C16 C17 C18 O2 178.7(3) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 O2 C21 C22 172.1(4) . . . . ?
C18 O2 C21 C26 -9.0(6) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
C21 O2 C18 C17 104.7(4) . . . . ?
C21 O2 C18 C19 -78.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 N5 -177.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 N5 C27 C28 -174.1(3) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C27 N5 C24 C23 -149.8(3) . . . . ?
C27 N5 C24 C25 33.5(5) . . . . ?
C27 C28 C29 C30 -178.9(3) . . . . ?
C28 N6 C32 C31 0.1(5) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C30 C31 C32 N6 -0.8(6) . . . . ?
C32 N6 C28 C27 179.1(3) . . . . ?
C32 N6 C28 C29 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1zn
_database_code_depnum_ccdc_archive 'CCDC 2041801'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H44 N12 O4 S4 Zn2), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 N24 O17 S8 Zn4'
_chemical_formula_weight         2896.55
_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 0.0181 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'
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'
Zn Zn -1.5491 0.6778 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1589(5)
_cell_length_b                   13.9590(4)
_cell_length_c                   24.6924(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.8210(10)
_cell_angle_gamma                90
_cell_volume                     6861.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.207
_cell_measurement_theta_min      4.197
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.7373.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31972
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         4.442
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6579
_reflns_number_total             6658
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00195(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+30.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O5(0.25) HB(0.25) C35(0.25) HI(0.25) HJ(0.25) HK(0.25)
5.a Riding coordinates:
 O3(H), O5(HB), C33(HC,HD,HE)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
5.c Idealised Me refined as rotating group:
 C34(HF,HG,HH), C35(HI,HJ,HK)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.32354(2) 0.71199(3) 0.68996(2) 0.0183(2) Uani 1 1 d . . . . .
S1 S 0.14197(5) 0.94009(7) 0.64699(5) 0.0408(3) Uani 1 1 d . . . . .
S2 S 0.41321(5) 0.69212(7) 0.89760(4) 0.0333(3) Uani 1 1 d . . . . .
O1 O 0.42830(13) 0.91249(17) 0.47363(11) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.55806(15) 0.75651(17) 0.33386(13) 0.0346(6) Uani 1 1 d . . . . .
O3 O 0.23450(18) 0.4154(3) 0.36037(17) 0.0599(9) Uani 1 1 d . . . . .
H H 0.264113 0.454594 0.359149 0.090 Uiso 1 1 d R U . . .
O4 O 0.2441(2) 0.4157(3) 0.47529(18) 0.0686(10) Uani 1 1 d . U . . .
HA H 0.241346 0.431270 0.441714 0.103 Uiso 1 1 calc R U . . .
O5 O 0.5000(9) 0.5079(11) 0.4982(8) 0.0072(15) Uani 0.25 1 d . U P A -1
HB H 0.529017 0.502734 0.531146 0.011 Uiso 0.25 1 d R U P A -1
N1 N 0.24312(15) 0.8024(2) 0.67561(14) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.35178(13) 0.69863(18) 0.78078(12) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.26624(13) 0.58211(19) 0.66989(11) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.30280(13) 0.68594(19) 0.59288(11) 0.0197(5) Uani 1 1 d . . . . .
N5 N 0.58106(12) 0.36171(18) 0.31216(10) 0.0176(5) Uani 1 1 d . . . . .
N6 N 0.60824(13) 0.17248(19) 0.31067(11) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.20092(16) 0.8584(2) 0.66351(14) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.37604(17) 0.6950(2) 0.82724(17) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.24413(17) 0.5335(2) 0.70671(14) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.253764 0.557424 0.744677 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2075(2) 0.4490(3) 0.69113(16) 0.0341(8) Uani 1 1 d . . . . .
H4 H 0.192837 0.415655 0.718252 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1927(2) 0.4141(3) 0.63599(17) 0.0362(8) Uani 1 1 d . . . . .
H5 H 0.166569 0.357708 0.624203 0.043 Uiso 1 1 calc R U . . .
C6 C 0.21672(19) 0.4630(3) 0.59803(15) 0.0301(7) Uani 1 1 d . . . . .
H6 H 0.208494 0.439571 0.560124 0.036 Uiso 1 1 calc R U . . .
C7 C 0.25304(16) 0.5468(2) 0.61660(13) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.27850(15) 0.6029(2) 0.57756(13) 0.0214(6) Uani 1 1 d . . . . .
H8 H 0.276737 0.577266 0.541443 0.026 Uiso 1 1 calc R U . . .
C9 C 0.33180(15) 0.7390(2) 0.55819(13) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.32629(16) 0.8389(2) 0.55811(13) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.300271 0.868684 0.578069 0.025 Uiso 1 1 calc R U . . .
C11 C 0.35857(16) 0.8945(2) 0.52909(13) 0.0209(6) Uani 1 1 d . . . . .
H11 H 0.354959 0.962324 0.529268 0.025 Uiso 1 1 calc R U . . .
C12 C 0.39630(16) 0.8507(2) 0.49967(14) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.40119(18) 0.7515(2) 0.49835(16) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.426380 0.721794 0.477632 0.034 Uiso 1 1 calc R U . . .
C14 C 0.36857(17) 0.6962(2) 0.52789(15) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.371618 0.628328 0.527211 0.030 Uiso 1 1 calc R U . . .
C15 C 0.46039(17) 0.8715(2) 0.43809(15) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.52960(18) 0.8703(3) 0.45760(16) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.554506 0.895971 0.494265 0.035 Uiso 1 1 calc R U . . .
C17 C 0.56263(18) 0.8304(3) 0.42240(17) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.610310 0.828626 0.434870 0.035 Uiso 1 1 calc R U . . .
C18 C 0.52515(19) 0.7940(2) 0.36974(17) 0.0262(7) Uani 1 1 d . . . . .
C19 C 0.45540(19) 0.7972(2) 0.34979(17) 0.0287(7) Uani 1 1 d . . . . .
H19 H 0.430303 0.772779 0.312831 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42300(18) 0.8369(2) 0.38500(16) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.375344 0.839959 0.372304 0.034 Uiso 1 1 calc R U . . .
C21 C 0.56133(17) 0.6581(2) 0.33034(15) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.58772(16) 0.6227(2) 0.28987(14) 0.0226(6) Uani 1 1 d . . . . .
H22 H 0.602012 0.665735 0.266512 0.027 Uiso 1 1 calc R U . . .
C23 C 0.59318(15) 0.5248(2) 0.28362(13) 0.0192(6) Uani 1 1 d . . . . .
H23 H 0.611099 0.500418 0.255929 0.023 Uiso 1 1 calc R U . . .
C24 C 0.57220(14) 0.4619(2) 0.31822(13) 0.0181(6) Uani 1 1 d . . . . .
C25 C 0.54587(16) 0.4978(2) 0.35866(14) 0.0228(6) Uani 1 1 d . . . . .
H25 H 0.531756 0.454778 0.382121 0.027 Uiso 1 1 calc R U . . .
C26 C 0.54001(18) 0.5960(2) 0.36506(15) 0.0258(7) Uani 1 1 d . . . . .
H26 H 0.521829 0.620430 0.392554 0.031 Uiso 1 1 calc R U . . .
C27 C 0.53899(16) 0.3030(2) 0.31984(14) 0.0201(6) Uani 1 1 d . . . . .
H27 H 0.499839 0.326125 0.326158 0.024 Uiso 1 1 calc R U . . .
C28 C 0.55076(16) 0.1995(2) 0.31896(13) 0.0197(6) Uani 1 1 d . . . . .
C29 C 0.50588(16) 0.1341(2) 0.32791(14) 0.0242(7) Uani 1 1 d . . . . .
H29 H 0.466291 0.155352 0.334206 0.029 Uiso 1 1 calc R U . . .
C30 C 0.51993(18) 0.0369(2) 0.32750(15) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.490079 -0.009452 0.333423 0.033 Uiso 1 1 calc R U . . .
C31 C 0.57803(18) 0.0091(2) 0.31831(15) 0.0274(7) Uani 1 1 d . . . . .
H31 H 0.588646 -0.056926 0.317616 0.033 Uiso 1 1 calc R U . . .
C32 C 0.62079(17) 0.0786(2) 0.31011(13) 0.0232(6) Uani 1 1 d . . . . .
H32 H 0.660678 0.058666 0.303818 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2204(3) 0.3209(4) 0.3421(3) 0.0577(13) Uani 1 1 d . . . . .
HC H 0.203860 0.318781 0.299881 0.086 Uiso 1 1 d R U . . .
HD H 0.261380 0.282341 0.356921 0.086 Uiso 1 1 d R U . . .
HE H 0.186040 0.295111 0.356471 0.086 Uiso 1 1 d R U . . .
C34 C 0.3070(4) 0.3711(6) 0.5033(3) 0.0823(16) Uani 1 1 d . U . . .
HF H 0.310534 0.312816 0.482342 0.123 Uiso 1 1 calc R U . . .
HG H 0.310712 0.354427 0.542785 0.123 Uiso 1 1 calc R U . . .
HH H 0.343325 0.415260 0.504026 0.123 Uiso 1 1 calc R U . . .
C35 C 0.4308(5) 0.5070(8) 0.4939(4) 0.0118(15) Uani 0.25 1 d . U P A -1
HI H 0.402357 0.514395 0.453480 0.018 Uiso 0.25 1 calc R U P A -1
HJ H 0.422205 0.560025 0.516510 0.018 Uiso 0.25 1 calc R U P A -1
HK H 0.420349 0.446131 0.508716 0.018 Uiso 0.25 1 calc R 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
Zn1 N1 2.050(3) . ?
Zn1 N2 2.124(3) . ?
Zn1 N3 2.144(3) . ?
Zn1 N4 2.315(3) . ?
Zn1 N5 2.282(2) 5_666 ?
Zn1 N6 2.168(3) 5_666 ?
S1 C1 1.636(3) . ?
S2 C2 1.647(4) . ?
O1 C12 1.382(4) . ?
O1 C15 1.401(4) . ?
O2 C18 1.401(4) . ?
O2 C21 1.380(4) . ?
O3 H 0.8400 . ?
O3 C33 1.394(6) . ?
O4 HA 0.8400 . ?
O4 C34 1.419(8) . ?
O5 HB 0.8402 . ?
O5 C35 1.43(2) . ?
N1 C1 1.148(5) . ?
N2 C2 1.088(5) . ?
N3 C3 1.340(4) . ?
N3 C7 1.343(4) . ?
N4 C8 1.272(4) . ?
N4 C9 1.420(4) . ?
N5 C24 1.425(4) . ?
N5 C27 1.271(4) . ?
N6 C28 1.354(4) . ?
N6 C32 1.338(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 C8 1.478(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 C20 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(6) . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.467(4) . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C33 HC 0.9800 . ?
C33 HD 0.9800 . ?
C33 HE 0.9800 . ?
C34 HF 0.9800 . ?
C34 HG 0.9800 . ?
C34 HH 0.9800 . ?
C35 HI 0.9800 . ?
C35 HJ 0.9800 . ?
C35 HK 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 98.99(11) . . ?
N1 Zn1 N3 96.27(11) . . ?
N1 Zn1 N4 93.61(11) . . ?
N1 Zn1 N5 164.20(11) . 5_666 ?
N1 Zn1 N6 93.25(11) . 5_666 ?
N2 Zn1 N3 95.99(10) . . ?
N2 Zn1 N4 165.07(10) . . ?
N2 Zn1 N5 92.88(9) . 5_666 ?
N2 Zn1 N6 97.08(10) . 5_666 ?
N3 Zn1 N4 74.57(10) . . ?
N3 Zn1 N5 92.79(9) . 5_666 ?
N3 Zn1 N6 162.42(10) . 5_666 ?
N5 Zn1 N4 76.35(9) 5_666 . ?
N6 Zn1 N4 90.13(9) 5_666 . ?
N6 Zn1 N5 74.87(9) 5_666 5_666 ?
C12 O1 C15 117.1(2) . . ?
C21 O2 C18 117.3(2) . . ?
C33 O3 H 133.2 . . ?
C34 O4 HA 109.5 . . ?
C35 O5 HB 117.7 . . ?
C1 N1 Zn1 172.3(3) . . ?
C2 N2 Zn1 168.8(3) . . ?
C3 N3 Zn1 124.9(2) . . ?
C3 N3 C7 118.3(3) . . ?
C7 N3 Zn1 116.8(2) . . ?
C8 N4 Zn1 111.5(2) . . ?
C8 N4 C9 120.6(3) . . ?
C9 N4 Zn1 125.0(2) . . ?
C24 N5 Zn1 126.41(19) . 5_666 ?
C27 N5 Zn1 112.5(2) . 5_666 ?
C27 N5 C24 119.6(3) . . ?
C28 N6 Zn1 115.4(2) . 5_666 ?
C32 N6 Zn1 126.4(2) . 5_666 ?
C32 N6 C28 117.8(3) . . ?
N1 C1 S1 178.8(3) . . ?
N2 C2 S2 178.7(3) . . ?
N3 C3 H3 118.9 . . ?
N3 C3 C4 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 122.7(3) . . ?
N3 C7 C8 116.4(3) . . ?
C6 C7 C8 120.9(3) . . ?
N4 C8 C7 119.3(3) . . ?
N4 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 N4 117.9(3) . . ?
C14 C9 N4 122.5(3) . . ?
C14 C9 C10 119.4(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.3(3) . . ?
O1 C12 C13 124.0(3) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 O1 118.0(3) . . ?
C20 C15 O1 119.9(3) . . ?
C20 C15 C16 122.1(3) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 O2 119.1(3) . . ?
C17 C18 C19 121.9(3) . . ?
C19 C18 O2 118.9(3) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(3) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O2 C21 C22 116.1(3) . . ?
O2 C21 C26 123.1(3) . . ?
C22 C21 C26 120.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 N5 118.1(3) . . ?
C25 C24 N5 121.9(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
N5 C27 H27 119.9 . . ?
N5 C27 C28 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
N6 C28 C27 116.2(3) . . ?
N6 C28 C29 122.6(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
N6 C32 C31 122.8(3) . . ?
N6 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O3 C33 HC 109.5 . . ?
O3 C33 HD 109.5 . . ?
O3 C33 HE 109.5 . . ?
HC C33 HD 109.5 . . ?
HC C33 HE 109.5 . . ?
HD C33 HE 109.5 . . ?
O4 C34 HF 109.5 . . ?
O4 C34 HG 109.5 . . ?
O4 C34 HH 109.5 . . ?
HF C34 HG 109.5 . . ?
HF C34 HH 109.5 . . ?
HG C34 HH 109.5 . . ?
O5 C35 HI 109.5 . . ?
O5 C35 HJ 109.5 . . ?
O5 C35 HK 109.5 . . ?
HI C35 HJ 109.5 . . ?
HI C35 HK 109.5 . . ?
HJ C35 HK 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
Zn1 N3 C3 C4 -179.5(3) . . . . ?
Zn1 N3 C7 C6 179.7(3) . . . . ?
Zn1 N3 C7 C8 -1.2(4) . . . . ?
Zn1 N4 C8 C7 13.8(4) . . . . ?
Zn1 N4 C9 C10 -52.8(3) . . . . ?
Zn1 N4 C9 C14 122.9(3) . . . . ?
Zn1 N5 C24 C23 47.7(4) 5_666 . . . ?
Zn1 N5 C24 C25 -129.9(3) 5_666 . . . ?
Zn1 N5 C27 C28 -7.7(4) 5_666 . . . ?
Zn1 N6 C28 C27 6.6(3) 5_666 . . . ?
Zn1 N6 C28 C29 -171.5(2) 5_666 . . . ?
Zn1 N6 C32 C31 171.1(2) 5_666 . . . ?
O1 C12 C13 C14 177.8(3) . . . . ?
O1 C15 C16 C17 -179.4(3) . . . . ?
O1 C15 C20 C19 179.4(3) . . . . ?
O2 C18 C19 C20 -178.3(3) . . . . ?
O2 C21 C22 C23 179.7(3) . . . . ?
O2 C21 C26 C25 -179.5(3) . . . . ?
N3 C3 C4 C5 -0.6(6) . . . . ?
N3 C7 C8 N4 -9.4(4) . . . . ?
N4 C9 C10 C11 174.4(3) . . . . ?
N4 C9 C14 C13 -174.3(3) . . . . ?
N5 C24 C25 C26 177.7(3) . . . . ?
N5 C27 C28 N6 1.1(5) . . . . ?
N5 C27 C28 C29 179.2(3) . . . . ?
N6 C28 C29 C30 -1.0(5) . . . . ?
C3 N3 C7 C6 0.9(5) . . . . ?
C3 N3 C7 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C6 C7 N3 0.5(5) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 N4 169.8(3) . . . . ?
C7 N3 C3 C4 -0.9(5) . . . . ?
C8 N4 C9 C10 147.9(3) . . . . ?
C8 N4 C9 C14 -36.4(4) . . . . ?
C9 N4 C8 C7 175.7(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C11 C12 O1 -178.0(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 O1 C15 C16 -108.2(3) . . . . ?
C12 O1 C15 C20 73.7(4) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
C15 O1 C12 C11 -172.8(3) . . . . ?
C15 O1 C12 C13 8.2(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
C16 C17 C18 O2 178.3(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 O2 C21 C22 173.3(3) . . . . ?
C18 O2 C21 C26 -7.0(5) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C20 C15 C16 C17 -1.4(5) . . . . ?
C21 O2 C18 C17 103.4(4) . . . . ?
C21 O2 C18 C19 -79.5(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C22 C23 C24 N5 -177.5(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 N5 C27 C28 -174.4(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C27 N5 C24 C23 -147.5(3) . . . . ?
C27 N5 C24 C25 34.9(4) . . . . ?
C27 C28 C29 C30 -179.1(3) . . . . ?
C28 N6 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 N6 0.0(5) . . . . ?
C32 N6 C28 C27 179.5(3) . . . . ?
C32 N6 C28 C29 1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1fe
_database_code_depnum_ccdc_archive 'CCDC 2041799'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H44 Fe2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Fe4 N24 O17 S8'
_chemical_formula_weight         2858.47
_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 0.0181 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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.0043(6)
_cell_length_b                   13.9622(4)
_cell_length_c                   24.3765(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.6680(10)
_cell_angle_gamma                90
_cell_volume                     6731.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.243
_cell_measurement_theta_min      3.876
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.5816.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30127
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.256
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON 200 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 200 CMOS'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6124
_reflns_number_total             6493
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00117(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+34.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34 \\sim O4-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H4B)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(H4A)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.32443(3) 0.70492(3) 0.68802(2) 0.0263(2) Uani 1 1 d . . . . .
S1 S 0.14031(5) 0.93007(8) 0.64297(6) 0.0527(3) Uani 1 1 d . . . . .
S2 S 0.41344(6) 0.68517(8) 0.89833(5) 0.0479(3) Uani 1 1 d . . . . .
O1 O 0.42737(14) 0.91343(17) 0.47377(12) 0.0364(6) Uani 1 1 d . . . . .
O2 O 0.55884(14) 0.76071(16) 0.33192(13) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.2348(2) 0.4190(3) 0.3570(2) 0.0756(11) Uani 1 1 d . . . . .
H3A H 0.269897 0.449700 0.358887 0.113 Uiso 1 1 d R U . . .
O4 O 0.2443(2) 0.4157(3) 0.4724(2) 0.0804(12) Uani 1 1 d D U . . .
H4A H 0.234192 0.419370 0.436089 0.121 Uiso 0.43(6) 1 calc R U P A 1
H4B H 0.239691 0.418879 0.436884 0.121 Uiso 0.57(6) 1 calc R U P A 2
O5 O 0.4955(7) 0.494(2) 0.4974(13) 0.049(2) Uani 0.25 1 d D U P B -1
H5A H 0.510776 0.438556 0.496991 0.073 Uiso 0.25 1 d R U P B -1
N1 N 0.24356(18) 0.7963(2) 0.67500(15) 0.0389(8) Uani 1 1 d . . . . .
N2 N 0.35044(14) 0.69079(19) 0.78191(16) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.26689(14) 0.5751(2) 0.66936(12) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.30373(14) 0.6798(2) 0.59359(12) 0.0248(6) Uani 1 1 d . . . . .
N5 N 0.58173(13) 0.36533(18) 0.31256(11) 0.0222(5) Uani 1 1 d . . . . .
N6 N 0.60823(14) 0.17843(19) 0.31128(12) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.20115(18) 0.8503(3) 0.66162(16) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.3760(2) 0.6881(3) 0.8259(2) 0.0414(10) Uani 1 1 d . . . . .
C3 C 0.24400(19) 0.5257(3) 0.70630(16) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.252920 0.549790 0.744613 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2081(2) 0.4415(3) 0.69073(19) 0.0444(10) Uani 1 1 d . . . . .
H4 H 0.194071 0.407417 0.718421 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1928(2) 0.4075(3) 0.6353(2) 0.0475(10) Uani 1 1 d . . . . .
H5 H 0.166070 0.351432 0.623244 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2171(2) 0.4562(3) 0.59691(17) 0.0388(9) Uani 1 1 d . . . . .
H6 H 0.208959 0.432668 0.558585 0.047 Uiso 1 1 calc R U . . .
C7 C 0.25360(17) 0.5402(2) 0.61552(14) 0.0277(7) Uani 1 1 d . . . . .
C8 C 0.27867(16) 0.5973(2) 0.57664(14) 0.0271(7) Uani 1 1 d . . . . .
H8 H 0.276304 0.573420 0.539523 0.033 Uiso 1 1 calc R U . . .
C9 C 0.33175(16) 0.7351(2) 0.55801(14) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.32513(16) 0.8346(2) 0.55870(14) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.298610 0.862926 0.579157 0.030 Uiso 1 1 calc R U . . .
C11 C 0.35707(17) 0.8919(2) 0.52969(14) 0.0264(7) Uani 1 1 d . . . . .
H11 H 0.352602 0.959571 0.530267 0.032 Uiso 1 1 calc R U . . .
C12 C 0.39576(17) 0.8503(2) 0.49965(15) 0.0266(7) Uani 1 1 d . . . . .
C13 C 0.40118(18) 0.7512(2) 0.49753(16) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.426405 0.722652 0.475973 0.036 Uiso 1 1 calc R U . . .
C14 C 0.36939(18) 0.6944(2) 0.52721(16) 0.0284(7) Uani 1 1 d . . . . .
H14 H 0.373529 0.626668 0.526368 0.034 Uiso 1 1 calc R U . . .
C15 C 0.46013(18) 0.8745(2) 0.43754(16) 0.0285(7) Uani 1 1 d . . . . .
C16 C 0.52969(19) 0.8708(3) 0.45805(16) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.554489 0.894255 0.495792 0.040 Uiso 1 1 calc R U . . .
C17 C 0.56309(18) 0.8322(3) 0.42265(17) 0.0335(8) Uani 1 1 d . . . . .
H17 H 0.611060 0.829106 0.435885 0.040 Uiso 1 1 calc R U . . .
C18 C 0.52584(19) 0.7986(2) 0.36823(17) 0.0297(8) Uani 1 1 d . . . . .
C19 C 0.45557(19) 0.8044(2) 0.34741(17) 0.0320(8) Uani 1 1 d . . . . .
H19 H 0.430582 0.782228 0.309389 0.038 Uiso 1 1 calc R U . . .
C20 C 0.42254(17) 0.8428(2) 0.38289(16) 0.0308(7) Uani 1 1 d . . . . .
H20 H 0.374613 0.847170 0.369603 0.037 Uiso 1 1 calc R U . . .
C21 C 0.56206(17) 0.6621(2) 0.32905(15) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.58854(16) 0.6257(2) 0.28796(15) 0.0253(7) Uani 1 1 d . . . . .
H22 H 0.602713 0.667934 0.263776 0.030 Uiso 1 1 calc R U . . .
C23 C 0.59402(15) 0.5279(2) 0.28265(14) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.612263 0.502695 0.254886 0.028 Uiso 1 1 calc R U . . .
C24 C 0.57290(15) 0.4660(2) 0.31786(14) 0.0210(6) Uani 1 1 d . . . . .
C25 C 0.54649(16) 0.5030(2) 0.35881(14) 0.0246(7) Uani 1 1 d . . . . .
H25 H 0.532145 0.460646 0.382861 0.030 Uiso 1 1 calc R U . . .
C26 C 0.54107(17) 0.6011(2) 0.36462(15) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.523197 0.626321 0.392602 0.033 Uiso 1 1 calc R U . . .
C27 C 0.53818(16) 0.3073(2) 0.31991(15) 0.0244(7) Uani 1 1 d . . . . .
H27 H 0.498449 0.331023 0.325576 0.029 Uiso 1 1 calc R U . . .
C28 C 0.55004(17) 0.2044(2) 0.31949(14) 0.0245(7) Uani 1 1 d . . . . .
C29 C 0.50483(18) 0.1388(2) 0.32804(16) 0.0298(7) Uani 1 1 d . . . . .
H29 H 0.464641 0.159581 0.334102 0.036 Uiso 1 1 calc R U . . .
C30 C 0.51959(19) 0.0415(3) 0.32756(17) 0.0336(8) Uani 1 1 d . . . . .
H30 H 0.489800 -0.005308 0.333582 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5783(2) 0.0146(2) 0.31818(16) 0.0336(8) Uani 1 1 d . . . . .
H31 H 0.589010 -0.051309 0.316942 0.040 Uiso 1 1 calc R U . . .
C32 C 0.62135(18) 0.0845(2) 0.31058(15) 0.0288(7) Uani 1 1 d . . . . .
H32 H 0.661885 0.065062 0.304636 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2187(3) 0.3262(4) 0.3393(3) 0.0716(16) Uani 1 1 d . . . . .
H33A H 0.215750 0.319520 0.298531 0.107 Uiso 1 1 calc R U . . .
H33B H 0.175047 0.309586 0.343179 0.107 Uiso 1 1 calc R U . . .
H33C H 0.253721 0.283139 0.363641 0.107 Uiso 1 1 calc R U . . .
C34 C 0.3162(10) 0.391(2) 0.4989(9) 0.061(5) Uani 0.43(6) 1 d D U P A 1
H34A H 0.324053 0.326879 0.486404 0.091 Uiso 0.43(6) 1 calc R U P A 1
H34B H 0.328924 0.392744 0.541400 0.091 Uiso 0.43(6) 1 calc R U P A 1
H34C H 0.343541 0.437688 0.486422 0.091 Uiso 0.43(6) 1 calc R U P A 1
C34A C 0.2987(14) 0.356(2) 0.5009(8) 0.078(6) Uani 0.57(6) 1 d D U P A 2
H34D H 0.292765 0.294123 0.480757 0.117 Uiso 0.57(6) 1 calc R U P A 2
H34E H 0.300678 0.346114 0.541207 0.117 Uiso 0.57(6) 1 calc R U P A 2
H34F H 0.340827 0.385758 0.500570 0.117 Uiso 0.57(6) 1 calc R U P A 2
C35 C 0.4271(7) 0.5010(16) 0.4920(9) 0.055(3) Uani 0.25 1 d D U P B -1
H35A H 0.418506 0.442101 0.510261 0.082 Uiso 0.25 1 d R U P B -1
H35B H 0.414296 0.556871 0.510261 0.082 Uiso 0.25 1 d R U P B -1
H35C H 0.400616 0.500171 0.450421 0.082 Uiso 0.25 1 d R U P B -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
Fe1 N1 2.062(4) . ?
Fe1 N2 2.176(4) . ?
Fe1 N3 2.141(3) . ?
Fe1 N4 2.222(3) . ?
Fe1 N5 2.206(3) 5_666 ?
Fe1 N6 2.153(3) 5_666 ?
S1 C1 1.640(4) . ?
S2 C2 1.673(6) . ?
O1 C12 1.377(4) . ?
O1 C15 1.399(4) . ?
O2 C18 1.399(4) . ?
O2 C21 1.382(4) . ?
O3 H3A 0.8401 . ?
O3 C33 1.372(7) . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.470(14) . ?
O4 C34A 1.397(11) . ?
O5 H5A 0.8411 . ?
O5 C35 1.4000(10) . ?
N1 C1 1.128(5) . ?
N2 C2 1.027(6) . ?
N3 C3 1.345(5) . ?
N3 C7 1.338(4) . ?
N4 C8 1.275(4) . ?
N4 C9 1.427(4) . ?
N5 C24 1.430(4) . ?
N5 C27 1.279(4) . ?
N6 C28 1.353(4) . ?
N6 C32 1.342(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C7 C8 1.465(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(5) . ?
C9 C14 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 C13 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 C20 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.459(4) . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9810 . ?
C35 H35B 0.9796 . ?
C35 H35C 0.9787 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 96.91(12) . . ?
N1 Fe1 N3 96.56(12) . . ?
N1 Fe1 N4 94.27(12) . . ?
N1 Fe1 N5 164.96(12) . 5_666 ?
N1 Fe1 N6 92.18(12) . 5_666 ?
N2 Fe1 N4 165.40(11) . . ?
N2 Fe1 N5 93.32(10) . 5_666 ?
N3 Fe1 N2 94.06(11) . . ?
N3 Fe1 N4 75.31(10) . . ?
N3 Fe1 N5 93.67(10) . 5_666 ?
N3 Fe1 N6 164.66(11) . 5_666 ?
N5 Fe1 N4 77.68(10) 5_666 . ?
N6 Fe1 N2 97.38(11) 5_666 . ?
N6 Fe1 N4 91.53(10) 5_666 . ?
N6 Fe1 N5 75.54(10) 5_666 5_666 ?
C12 O1 C15 117.1(3) . . ?
C21 O2 C18 116.9(2) . . ?
C33 O3 H3A 128.2 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
C35 O5 H5A 116.5 . . ?
C1 N1 Fe1 170.9(3) . . ?
C2 N2 Fe1 164.0(3) . . ?
C3 N3 Fe1 126.5(3) . . ?
C7 N3 Fe1 115.7(2) . . ?
C7 N3 C3 117.8(3) . . ?
C8 N4 Fe1 113.2(2) . . ?
C8 N4 C9 120.0(3) . . ?
C9 N4 Fe1 124.6(2) . . ?
C24 N5 Fe1 125.53(19) . 5_666 ?
C27 N5 Fe1 113.7(2) . 5_666 ?
C27 N5 C24 119.3(3) . . ?
C28 N6 Fe1 114.8(2) . 5_666 ?
C32 N6 Fe1 127.1(2) . 5_666 ?
C32 N6 C28 117.6(3) . . ?
N1 C1 S1 179.0(4) . . ?
N2 C2 S2 176.7(4) . . ?
N3 C3 H3 118.7 . . ?
N3 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
N3 C7 C6 122.4(3) . . ?
N3 C7 C8 115.8(3) . . ?
C6 C7 C8 121.8(3) . . ?
N4 C8 C7 118.7(3) . . ?
N4 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 N4 117.9(3) . . ?
C14 C9 N4 122.4(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.5(3) . . ?
O1 C12 C13 124.2(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 O1 118.2(3) . . ?
C20 C15 O1 119.5(3) . . ?
C20 C15 C16 122.2(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 O2 119.8(3) . . ?
C17 C18 C19 121.4(3) . . ?
C19 C18 O2 118.8(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O2 C21 C22 116.0(3) . . ?
O2 C21 C26 123.2(3) . . ?
C26 C21 C22 120.8(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N5 118.4(3) . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 N5 121.6(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
N5 C27 H27 120.3 . . ?
N5 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
N6 C28 C27 115.5(3) . . ?
N6 C28 C29 123.0(3) . . ?
C29 C28 C27 121.5(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
N6 C32 C31 122.8(3) . . ?
N6 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O5 C35 H35A 103.9 . . ?
O5 C35 H35B 116.3 . . ?
O5 C35 H35C 107.8 . . ?
H35A C35 H35B 109.9 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C3 C4 -178.9(3) . . . . ?
Fe1 N3 C7 C6 179.6(3) . . . . ?
Fe1 N3 C7 C8 -1.7(4) . . . . ?
Fe1 N4 C8 C7 12.9(4) . . . . ?
Fe1 N4 C9 C10 -51.9(4) . . . . ?
Fe1 N4 C9 C14 122.7(3) . . . . ?
Fe1 N5 C24 C23 48.3(4) 5_666 . . . ?
Fe1 N5 C24 C25 -129.0(3) 5_666 . . . ?
Fe1 N5 C27 C28 -7.7(4) 5_666 . . . ?
Fe1 N6 C28 C27 7.6(4) 5_666 . . . ?
Fe1 N6 C28 C29 -171.2(3) 5_666 . . . ?
Fe1 N6 C32 C31 170.9(3) 5_666 . . . ?
O1 C12 C13 C14 177.3(3) . . . . ?
O1 C15 C16 C17 179.9(3) . . . . ?
O1 C15 C20 C19 -180.0(3) . . . . ?
O2 C18 C19 C20 -179.3(3) . . . . ?
O2 C21 C22 C23 179.5(3) . . . . ?
O2 C21 C26 C25 -179.7(3) . . . . ?
N3 C3 C4 C5 -2.2(6) . . . . ?
N3 C7 C8 N4 -8.0(5) . . . . ?
N4 C9 C10 C11 173.5(3) . . . . ?
N4 C9 C14 C13 -173.8(3) . . . . ?
N5 C24 C25 C26 177.3(3) . . . . ?
N5 C27 C28 N6 0.2(5) . . . . ?
N5 C27 C28 C29 179.1(3) . . . . ?
N6 C28 C29 C30 -0.7(5) . . . . ?
C3 N3 C7 C6 0.4(5) . . . . ?
C3 N3 C7 C8 179.1(3) . . . . ?
C3 C4 C5 C6 3.4(7) . . . . ?
C4 C5 C6 C7 -2.8(7) . . . . ?
C5 C6 C7 N3 0.9(6) . . . . ?
C5 C6 C7 C8 -177.7(4) . . . . ?
C6 C7 C8 N4 170.7(3) . . . . ?
C7 N3 C3 C4 0.2(5) . . . . ?
C8 N4 C9 C10 146.2(3) . . . . ?
C8 N4 C9 C14 -39.2(5) . . . . ?
C9 N4 C8 C7 176.8(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C10 C11 C12 O1 -177.9(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C12 O1 C15 C16 -105.6(4) . . . . ?
C12 O1 C15 C20 75.4(4) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 O1 C12 C11 -172.7(3) . . . . ?
C15 O1 C12 C13 7.9(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C16 C17 C18 O2 179.2(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 O2 C21 C22 173.3(3) . . . . ?
C18 O2 C21 C26 -7.2(5) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
C21 O2 C18 C17 100.6(4) . . . . ?
C21 O2 C18 C19 -81.6(4) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C22 C23 C24 N5 -177.7(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 N5 C27 C28 -174.8(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C27 N5 C24 C23 -146.3(3) . . . . ?
C27 N5 C24 C25 36.4(4) . . . . ?
C27 C28 C29 C30 -179.5(3) . . . . ?
C28 N6 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C31 C32 N6 -0.8(6) . . . . ?
C32 N6 C28 C27 180.0(3) . . . . ?
C32 N6 C28 C29 1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
