# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_cu_vippn_sa_p507_cuka_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 2044143'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H44 N4 O2 S, 2(C H Cl3)'
_chemical_formula_sum            'C70 H46 Cl6 N4 O2 S'
_chemical_formula_weight         1219.87
_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'
Cl Cl 0.3639 0.7018 '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      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                   12.2956(3)
_cell_length_b                   15.2452(4)
_cell_length_c                   18.7911(5)
_cell_angle_alpha                96.787(2)
_cell_angle_beta                 109.019(2)
_cell_angle_gamma                107.0090(10)
_cell_volume                     3094.34(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8213
_reflns_number_total             10950
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.040
_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)+(0.0547P)²+3.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H69A(0.5) H69(0.5) Cl1B(0.5) Cl2B(0.5) Cl3B(0.5) H70A(0.5)
 H70(0.5) Cl4B(0.5) Cl5B(0.5) Cl6B(0.5) Cl1A(0.5) Cl2A(0.5) Cl3A(0.5) Cl4A(0.5)
 Cl5A(0.5) Cl6A(0.5)
3.a Ternary CH refined with riding coordinates:
 C69(H69A), C69(H69), C70(H70A), C70(H70)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C27(H27),
  C30(H30), C31(H31), C34(H34), C35(H35), C37(H37), C40(H40), C42(H42),
 C43(H43), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C58(H58),
  C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.56745(6) 0.34772(5) 0.30772(4) 0.01779(16) Uani 1 1 d . . . . .
O1 O 0.67874(19) 0.39642(17) 0.37456(13) 0.0265(5) Uani 1 1 d . . . . .
O2 O 0.5478(2) 0.25227(15) 0.27295(13) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.1502(2) 0.13652(17) 0.64858(14) 0.0167(5) Uani 1 1 d . . . . .
N2 N -0.0453(2) 0.10456(17) 0.57038(14) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.8724(2) 0.45116(17) -0.09608(14) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.9298(2) 0.60767(17) -0.07959(14) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.0725(3) 0.0859(2) 0.67951(17) 0.0163(6) Uani 1 1 d . . . . .
C2 C -0.0486(3) 0.0657(2) 0.63325(17) 0.0164(6) Uani 1 1 d . . . . .
C3 C -0.1495(3) 0.0179(2) 0.65372(18) 0.0204(6) Uani 1 1 d . . . . .
C4 C -0.2738(3) 0.0039(2) 0.6109(2) 0.0279(7) Uani 1 1 d . . . . .
H4 H -0.294272 0.025844 0.566029 0.033 Uiso 1 1 calc R . . . .
C5 C -0.3652(3) -0.0420(3) 0.6350(2) 0.0366(9) Uani 1 1 d . . . . .
H5 H -0.446759 -0.050940 0.606397 0.044 Uiso 1 1 calc R . . . .
C6 C -0.3353(3) -0.0750(3) 0.7022(2) 0.0353(9) Uani 1 1 d . . . . .
H6 H -0.396976 -0.106478 0.718146 0.042 Uiso 1 1 calc R . . . .
C7 C -0.2141(3) -0.0612(2) 0.7453(2) 0.0300(8) Uani 1 1 d . . . . .
H7 H -0.195676 -0.083539 0.790079 0.036 Uiso 1 1 calc R . . . .
C8 C -0.1176(3) -0.0142(2) 0.72327(19) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.0107(3) 0.0018(2) 0.77020(18) 0.0219(7) Uani 1 1 d . . . . .
C10 C 0.0455(3) -0.0321(2) 0.83797(19) 0.0285(8) Uani 1 1 d . . . . .
H10 H -0.015433 -0.068110 0.852472 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1663(4) -0.0136(2) 0.8829(2) 0.0321(8) Uani 1 1 d . . . . .
H11 H 0.186177 -0.036265 0.927514 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2594(3) 0.0391(2) 0.86199(19) 0.0309(8) Uani 1 1 d . . . . .
H12 H 0.341325 0.052074 0.892785 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2303(3) 0.0720(2) 0.79595(18) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.292609 0.106451 0.781794 0.030 Uiso 1 1 calc R . . . .
C14 C 0.1067(3) 0.0538(2) 0.74945(17) 0.0199(6) Uani 1 1 d . . . . .
C15 C -0.1469(3) 0.1044(2) 0.50418(17) 0.0164(6) Uani 1 1 d . . . . .
C16 C -0.2176(3) 0.0224(2) 0.44736(18) 0.0220(7) Uani 1 1 d . . . . .
H16 H -0.205568 -0.034090 0.453797 0.026 Uiso 1 1 calc R . . . .
C17 C -0.3062(3) 0.0250(2) 0.38104(19) 0.0271(7) Uani 1 1 d . . . . .
H17 H -0.354474 -0.030068 0.342559 0.032 Uiso 1 1 calc R . . . .
C18 C -0.3240(3) 0.1090(3) 0.3712(2) 0.0292(8) Uani 1 1 d . . . . .
H18 H -0.382217 0.110776 0.325596 0.035 Uiso 1 1 calc R . . . .
C19 C -0.2551(3) 0.1903(2) 0.4294(2) 0.0277(7) Uani 1 1 d . . . . .
H19 H -0.268890 0.246287 0.423391 0.033 Uiso 1 1 calc R . . . .
C20 C -0.1652(3) 0.1888(2) 0.49679(19) 0.0228(7) Uani 1 1 d . . . . .
H20 H -0.118478 0.243349 0.536053 0.027 Uiso 1 1 calc R . . . .
C21 C 0.0775(3) 0.1461(2) 0.58299(17) 0.0156(6) Uani 1 1 d . . . . .
C22 C 0.1240(3) 0.1942(2) 0.52963(17) 0.0166(6) Uani 1 1 d . . . . .
C23 C 0.0680(3) 0.1630(2) 0.44928(18) 0.0202(6) Uani 1 1 d . . . . .
H23 H -0.005256 0.111559 0.426703 0.024 Uiso 1 1 calc R . . . .
C24 C 0.1215(3) 0.2086(2) 0.40317(17) 0.0190(6) Uani 1 1 d . . . . .
H24 H 0.082917 0.188086 0.349561 0.023 Uiso 1 1 calc R . . . .
C25 C 0.2320(3) 0.2846(2) 0.43574(17) 0.0174(6) Uani 1 1 d . . . . .
C26 C 0.2891(3) 0.3180(2) 0.51622(18) 0.0211(7) Uani 1 1 d . . . . .
C27 C 0.2346(3) 0.2718(2) 0.56172(18) 0.0198(6) Uani 1 1 d . . . . .
H27 H 0.272577 0.292906 0.615323 0.024 Uiso 1 1 calc R . . . .
C28 C 0.4052(3) 0.4030(3) 0.5537(2) 0.0370(9) Uani 1 1 d . . . . .
H28A H 0.468266 0.392387 0.538161 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.431429 0.413535 0.608992 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.390095 0.457307 0.537841 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.2875(3) 0.3291(2) 0.38275(17) 0.0180(6) Uani 1 1 d . . . . .
C30 C 0.2319(3) 0.3809(2) 0.33641(18) 0.0227(7) Uani 1 1 d . . . . .
H30 H 0.161372 0.388870 0.339675 0.027 Uiso 1 1 calc R . . . .
C31 C 0.2796(3) 0.4210(2) 0.28541(19) 0.0260(7) Uani 1 1 d . . . . .
H31 H 0.241636 0.456081 0.255499 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3838(3) 0.4088(2) 0.27913(16) 0.0172(6) Uani 1 1 d . . . . .
C33 C 0.4495(3) 0.4441(2) 0.22921(16) 0.0165(6) Uani 1 1 d . . . . .
C34 C 0.4236(3) 0.4984(2) 0.17625(17) 0.0209(7) Uani 1 1 d . . . . .
H34 H 0.358707 0.520248 0.170105 0.025 Uiso 1 1 calc R . . . .
C35 C 0.4954(3) 0.5201(2) 0.13226(17) 0.0201(6) Uani 1 1 d . . . . .
H35 H 0.477052 0.556199 0.096571 0.024 Uiso 1 1 calc R . . . .
C36 C 0.5943(3) 0.4891(2) 0.14019(16) 0.0164(6) Uani 1 1 d . . . . .
C37 C 0.6212(3) 0.4350(2) 0.19426(17) 0.0159(6) Uani 1 1 d . . . . .
H37 H 0.686106 0.413080 0.200882 0.019 Uiso 1 1 calc R . . . .
C38 C 0.5495(3) 0.4149(2) 0.23732(16) 0.0162(6) Uani 1 1 d . . . . .
C39 C 0.4372(3) 0.3558(2) 0.32539(17) 0.0172(6) Uani 1 1 d . . . . .
C40 C 0.3931(3) 0.3162(2) 0.37744(18) 0.0193(6) Uani 1 1 d . . . . .
H40 H 0.432132 0.282088 0.407905 0.023 Uiso 1 1 calc R . . . .
C41 C 0.6675(3) 0.5065(2) 0.09099(16) 0.0157(6) Uani 1 1 d . . . . .
C42 C 0.6914(3) 0.4304(2) 0.05814(17) 0.0177(6) Uani 1 1 d . . . . .
H42 H 0.660877 0.371614 0.067863 0.021 Uiso 1 1 calc R . . . .
C43 C 0.7589(3) 0.4403(2) 0.01179(17) 0.0175(6) Uani 1 1 d . . . . .
H43 H 0.772580 0.388248 -0.009447 0.021 Uiso 1 1 calc R . . . .
C44 C 0.8071(3) 0.5276(2) -0.00364(17) 0.0162(6) Uani 1 1 d . . . . .
C45 C 0.7859(3) 0.6038(2) 0.03062(17) 0.0177(6) Uani 1 1 d . . . . .
H45 H 0.819055 0.662870 0.022050 0.021 Uiso 1 1 calc R . . . .
C46 C 0.7168(3) 0.5953(2) 0.07744(17) 0.0166(6) Uani 1 1 d . . . . .
C47 C 0.7020(3) 0.6837(2) 0.1127(2) 0.0259(7) Uani 1 1 d . . . . .
H47A H 0.624591 0.686763 0.081484 0.039 Uiso 1 1 calc GR . . . .
H47B H 0.767566 0.738261 0.114960 0.039 Uiso 1 1 calc GR . . . .
H47C H 0.704495 0.681946 0.164139 0.039 Uiso 1 1 calc GR . . . .
C48 C 0.8712(3) 0.5298(2) -0.05815(16) 0.0146(6) Uani 1 1 d . . . . .
C49 C 0.9586(3) 0.70523(19) -0.04509(17) 0.0161(6) Uani 1 1 d . . . . .
C50 C 1.0666(3) 0.7509(2) 0.01849(18) 0.0218(7) Uani 1 1 d . . . . .
H50 H 1.120387 0.719468 0.037202 0.026 Uiso 1 1 calc R . . . .
C51 C 1.0944(3) 0.8438(2) 0.05425(19) 0.0285(7) Uani 1 1 d . . . . .
H51 H 1.167478 0.875398 0.096751 0.034 Uiso 1 1 calc R . . . .
C52 C 1.0126(3) 0.8895(2) 0.0263(2) 0.0289(8) Uani 1 1 d . . . . .
H52 H 1.030016 0.951408 0.050936 0.035 Uiso 1 1 calc R . . . .
C53 C 0.9052(3) 0.8436(2) -0.0382(2) 0.0263(7) Uani 1 1 d . . . . .
H53 H 0.851419 0.875003 -0.056951 0.032 Uiso 1 1 calc R . . . .
C54 C 0.8775(3) 0.7512(2) -0.07470(18) 0.0198(6) Uani 1 1 d . . . . .
H54 H 0.805933 0.720270 -0.118340 0.024 Uiso 1 1 calc R . . . .
C55 C 0.9366(2) 0.47964(19) -0.14212(16) 0.0144(6) Uani 1 1 d . . . . .
C56 C 0.9730(3) 0.5757(2) -0.13393(16) 0.0150(6) Uani 1 1 d . . . . .
C57 C 1.0335(3) 0.6236(2) -0.17951(16) 0.0165(6) Uani 1 1 d . . . . .
C58 C 1.0655(3) 0.7208(2) -0.17670(17) 0.0193(6) Uani 1 1 d . . . . .
H58 H 1.052046 0.759391 -0.140779 0.023 Uiso 1 1 calc R . . . .
C59 C 1.1164(3) 0.7601(2) -0.22595(19) 0.0233(7) Uani 1 1 d . . . . .
H59 H 1.137535 0.824551 -0.222996 0.028 Uiso 1 1 calc R . . . .
C60 C 1.1360(3) 0.7024(2) -0.28035(18) 0.0217(7) Uani 1 1 d . . . . .
H60 H 1.168380 0.728244 -0.314668 0.026 Uiso 1 1 calc R . . . .
C61 C 1.1077(3) 0.6078(2) -0.28331(17) 0.0204(6) Uani 1 1 d . . . . .
H61 H 1.121908 0.570546 -0.319702 0.025 Uiso 1 1 calc R . . . .
C62 C 1.0578(3) 0.5654(2) -0.23294(17) 0.0170(6) Uani 1 1 d . . . . .
C63 C 1.0310(3) 0.4640(2) -0.23605(16) 0.0166(6) Uani 1 1 d . . . . .
C64 C 1.0682(3) 0.4072(2) -0.28095(18) 0.0221(7) Uani 1 1 d . . . . .
H64 H 1.110655 0.434153 -0.310427 0.026 Uiso 1 1 calc R . . . .
C65 C 1.0436(3) 0.3130(2) -0.28237(18) 0.0260(7) Uani 1 1 d . . . . .
H65 H 1.069965 0.277357 -0.312223 0.031 Uiso 1 1 calc R . . . .
C66 C 0.9790(3) 0.2706(2) -0.23901(19) 0.0256(7) Uani 1 1 d . . . . .
H66 H 0.961118 0.206573 -0.240533 0.031 Uiso 1 1 calc R . . . .
C67 C 0.9424(3) 0.3241(2) -0.19439(18) 0.0209(6) Uani 1 1 d . . . . .
H67 H 0.899784 0.296075 -0.165370 0.025 Uiso 1 1 calc R . . . .
C68 C 0.9680(3) 0.4205(2) -0.19170(16) 0.0151(6) Uani 1 1 d . . . . .
C69 C 0.5077(4) 0.1541(3) 0.1072(2) 0.0432(10) Uani 1 1 d . . . . .
H69A H 0.566016 0.196374 0.157201 0.052 Uiso 0.5 1 calc R . P A 2
H69 H 0.560123 0.189271 0.160626 0.052 Uiso 0.5 1 calc R . P B 1
Cl1B Cl 0.4461(4) 0.0452(3) 0.1252(3) 0.0573(10) Uani 0.5 1 d . . P C 2
Cl2B Cl 0.5956(5) 0.1375(4) 0.0510(3) 0.0365(11) Uani 0.5 1 d . . P C 2
Cl3B Cl 0.4124(7) 0.2114(5) 0.0641(5) 0.087(2) Uani 0.5 1 d . . P C 2
C70 C 0.6077(4) 0.2338(3) 0.8039(3) 0.0659(15) Uani 1 1 d . . . . .
H70A H 0.675176 0.294079 0.817042 0.079 Uiso 0.5 1 calc R . P D 2
H70 H 0.680527 0.291420 0.821661 0.079 Uiso 0.5 1 calc R . P E 1
Cl4B Cl 0.5834(3) 0.20485(19) 0.8910(2) 0.0375(6) Uani 0.5 1 d . . P F 2
Cl5B Cl 0.6382(2) 0.14177(18) 0.75921(14) 0.0218(5) Uani 0.5 1 d . . P F 2
Cl6B Cl 0.4655(4) 0.2434(3) 0.7526(3) 0.0554(9) Uani 0.5 1 d . . P F 2
Cl1A Cl 0.3913(4) 0.0469(4) 0.1064(3) 0.0631(11) Uani 0.5 1 d . . P C 1
Cl2A Cl 0.5946(8) 0.1351(6) 0.0584(5) 0.086(3) Uani 0.5 1 d . . P C 1
Cl3A Cl 0.4125(4) 0.2159(2) 0.0614(3) 0.0256(9) Uani 0.5 1 d . . P C 1
Cl4A Cl 0.5819(7) 0.2117(6) 0.8795(6) 0.175(4) Uani 0.5 1 d . . P F 1
Cl5A Cl 0.6428(7) 0.1439(5) 0.7553(5) 0.127(3) Uani 0.5 1 d . . P F 1
Cl6A Cl 0.4896(6) 0.2521(5) 0.7241(4) 0.132(3) Uani 0.5 1 d . . P F 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
S1 O1 1.437(2) . ?
S1 O2 1.439(2) . ?
S1 C38 1.763(3) . ?
S1 C39 1.773(3) . ?
N1 C1 1.372(4) . ?
N1 C21 1.320(4) . ?
N2 C2 1.390(4) . ?
N2 C15 1.446(4) . ?
N2 C21 1.382(4) . ?
N3 C48 1.327(4) . ?
N3 C55 1.376(4) . ?
N4 C48 1.376(4) . ?
N4 C49 1.440(4) . ?
N4 C56 1.395(3) . ?
C1 C2 1.376(4) . ?
C1 C14 1.434(4) . ?
C2 C3 1.437(4) . ?
C3 C4 1.413(5) . ?
C3 C8 1.425(4) . ?
C4 C5 1.380(5) . ?
C5 C6 1.392(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.409(4) . ?
C8 C9 1.463(5) . ?
C9 C10 1.415(4) . ?
C9 C14 1.415(4) . ?
C10 C11 1.371(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.371(5) . ?
C13 C14 1.407(4) . ?
C15 C16 1.379(4) . ?
C15 C20 1.386(4) . ?
C16 C17 1.376(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.391(5) . ?
C21 C22 1.475(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.403(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.398(4) . ?
C25 C29 1.499(4) . ?
C26 C27 1.384(4) . ?
C26 C28 1.503(5) . ?
C29 C30 1.393(4) . ?
C29 C40 1.402(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.477(4) . ?
C32 C39 1.394(4) . ?
C33 C34 1.386(4) . ?
C33 C38 1.395(4) . ?
C34 C35 1.393(4) . ?
C35 C36 1.399(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.482(4) . ?
C37 C38 1.375(4) . ?
C39 C40 1.382(4) . ?
C41 C42 1.400(4) . ?
C41 C46 1.403(4) . ?
C42 C43 1.378(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.393(4) . ?
C44 C48 1.481(4) . ?
C45 C46 1.401(4) . ?
C46 C47 1.516(4) . ?
C49 C50 1.380(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.384(4) . ?
C51 C52 1.388(5) . ?
C52 C53 1.384(5) . ?
C53 C54 1.382(4) . ?
C55 C56 1.374(4) . ?
C55 C68 1.439(4) . ?
C56 C57 1.437(4) . ?
C57 C58 1.407(4) . ?
C57 C62 1.423(4) . ?
C58 C59 1.377(4) . ?
C59 C60 1.396(4) . ?
C60 C61 1.371(4) . ?
C61 C62 1.408(4) . ?
C62 C63 1.472(4) . ?
C63 C64 1.409(4) . ?
C63 C68 1.409(4) . ?
C64 C65 1.372(4) . ?
C65 C66 1.400(4) . ?
C66 C67 1.368(4) . ?
C67 C68 1.400(4) . ?
C69 Cl1B 1.734(6) . ?
C69 Cl2B 1.785(6) . ?
C69 Cl3B 1.715(9) . ?
C69 Cl1A 1.825(6) . ?
C69 Cl2A 1.679(9) . ?
C69 Cl3A 1.783(6) . ?
C70 Cl4B 1.836(7) . ?
C70 Cl5B 1.747(6) . ?
C70 Cl6B 1.758(6) . ?
C70 Cl4A 1.604(11) . ?
C70 Cl5A 1.791(9) . ?
C70 Cl6A 1.830(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 116.81(13) . . ?
O1 S1 C38 111.31(14) . . ?
O1 S1 C39 111.27(13) . . ?
O2 S1 C38 110.62(13) . . ?
O2 S1 C39 111.40(13) . . ?
C38 S1 C39 92.93(13) . . ?
C21 N1 C1 105.1(2) . . ?
C2 N2 C15 128.7(2) . . ?
C21 N2 C2 106.3(2) . . ?
C21 N2 C15 125.1(2) . . ?
C48 N3 C55 105.4(2) . . ?
C48 N4 C49 127.2(2) . . ?
C48 N4 C56 107.1(2) . . ?
C56 N4 C49 125.2(2) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 C14 126.9(3) . . ?
C2 C1 C14 121.8(3) . . ?
N2 C2 C3 131.5(3) . . ?
C1 C2 N2 105.2(2) . . ?
C1 C2 C3 123.2(3) . . ?
C4 C3 C2 124.3(3) . . ?
C4 C3 C8 119.8(3) . . ?
C8 C3 C2 115.8(3) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 120.0(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 121.9(3) . . ?
C3 C8 C9 121.2(3) . . ?
C7 C8 C3 117.4(3) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 C14 116.7(3) . . ?
C14 C9 C8 120.5(3) . . ?
C11 C10 C9 122.1(3) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 120.5(3) . . ?
C9 C14 C1 117.3(3) . . ?
C13 C14 C1 122.1(3) . . ?
C13 C14 C9 120.5(3) . . ?
C16 C15 N2 119.7(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 N2 118.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
C15 C20 C19 118.6(3) . . ?
N1 C21 N2 112.1(2) . . ?
N1 C21 C22 123.0(3) . . ?
N2 C21 C22 124.9(3) . . ?
C23 C22 C21 123.3(3) . . ?
C23 C22 C27 118.5(3) . . ?
C27 C22 C21 118.0(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 C29 118.5(3) . . ?
C26 C25 C29 121.4(3) . . ?
C25 C26 C28 121.9(3) . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 C28 119.8(3) . . ?
C26 C27 C22 122.1(3) . . ?
C30 C29 C25 120.2(2) . . ?
C30 C29 C40 119.5(3) . . ?
C40 C29 C25 120.3(3) . . ?
C31 C30 C29 121.4(3) . . ?
C32 C31 C30 120.0(3) . . ?
C31 C32 C33 129.3(3) . . ?
C31 C32 C39 117.7(3) . . ?
C39 C32 C33 113.1(2) . . ?
C34 C33 C32 129.3(3) . . ?
C34 C33 C38 117.9(3) . . ?
C38 C33 C32 112.8(3) . . ?
C33 C34 C35 119.5(3) . . ?
C34 C35 C36 121.9(3) . . ?
C35 C36 C37 118.5(2) . . ?
C35 C36 C41 123.0(3) . . ?
C37 C36 C41 118.4(2) . . ?
C38 C37 C36 118.5(3) . . ?
C33 C38 S1 110.8(2) . . ?
C37 C38 S1 125.6(2) . . ?
C37 C38 C33 123.6(3) . . ?
C32 C39 S1 110.4(2) . . ?
C40 C39 S1 125.8(2) . . ?
C40 C39 C32 123.8(3) . . ?
C39 C40 C29 117.7(3) . . ?
C42 C41 C36 118.0(3) . . ?
C42 C41 C46 118.4(2) . . ?
C46 C41 C36 123.5(3) . . ?
C43 C42 C41 121.8(3) . . ?
C42 C43 C44 120.8(3) . . ?
C43 C44 C48 116.7(3) . . ?
C45 C44 C43 117.4(2) . . ?
C45 C44 C48 125.8(3) . . ?
C44 C45 C46 122.8(3) . . ?
C41 C46 C47 123.3(3) . . ?
C45 C46 C41 118.7(3) . . ?
C45 C46 C47 118.0(3) . . ?
N3 C48 N4 111.4(2) . . ?
N3 C48 C44 121.4(2) . . ?
N4 C48 C44 127.1(2) . . ?
C50 C49 N4 118.5(3) . . ?
C50 C49 C54 121.2(3) . . ?
C54 C49 N4 120.3(3) . . ?
C49 C50 C51 119.6(3) . . ?
C50 C51 C52 119.6(3) . . ?
C53 C52 C51 120.4(3) . . ?
C54 C53 C52 120.3(3) . . ?
C53 C54 C49 118.9(3) . . ?
N3 C55 C68 126.7(3) . . ?
C56 C55 N3 111.4(2) . . ?
C56 C55 C68 121.9(3) . . ?
N4 C56 C57 131.9(3) . . ?
C55 C56 N4 104.8(2) . . ?
C55 C56 C57 123.1(3) . . ?
C58 C57 C56 125.2(3) . . ?
C58 C57 C62 119.1(3) . . ?
C62 C57 C56 115.7(3) . . ?
C59 C58 C57 121.4(3) . . ?
C58 C59 C60 119.5(3) . . ?
C61 C60 C59 120.2(3) . . ?
C60 C61 C62 122.0(3) . . ?
C57 C62 C63 121.3(3) . . ?
C61 C62 C57 117.7(3) . . ?
C61 C62 C63 120.9(3) . . ?
C64 C63 C62 122.6(3) . . ?
C68 C63 C62 120.1(2) . . ?
C68 C63 C64 117.2(3) . . ?
C65 C64 C63 121.8(3) . . ?
C64 C65 C66 120.2(3) . . ?
C67 C66 C65 119.4(3) . . ?
C66 C67 C68 121.1(3) . . ?
C63 C68 C55 117.3(3) . . ?
C67 C68 C55 122.3(3) . . ?
C67 C68 C63 120.3(3) . . ?
Cl1B C69 Cl2B 106.2(3) . . ?
Cl3B C69 Cl1B 119.8(4) . . ?
Cl3B C69 Cl2B 109.7(4) . . ?
Cl2A C69 Cl1A 114.1(4) . . ?
Cl2A C69 Cl3A 111.7(4) . . ?
Cl3A C69 Cl1A 100.4(3) . . ?
Cl5B C70 Cl4B 108.1(3) . . ?
Cl5B C70 Cl6B 114.8(3) . . ?
Cl6B C70 Cl4B 100.3(3) . . ?
Cl4A C70 Cl5A 113.7(5) . . ?
Cl4A C70 Cl6A 120.1(5) . . ?
Cl5A C70 Cl6A 102.1(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.650 -0.150 0.500 454.9 129.9 ?
2 0.237 0.211 0.203 19.8 1.0 ?
3 0.763 0.789 0.797 19.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
####################################################################### 
# 
# 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_mo_vippn_sa_p511_dcmhexane_100
_database_code_depnum_ccdc_archive 'CCDC 2044144'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H44 N4 O2 S'
_chemical_formula_sum            'C68 H44 N4 O2 S'
_chemical_formula_weight         981.13
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.6108(14)
_cell_length_b                   12.5335(10)
_cell_length_c                   27.274(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.609(3)
_cell_angle_gamma                90
_cell_volume                     5289.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9023.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4917
_reflns_number_total             5833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.029
_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)+(0.0509P)²+8.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C11(H11), C16(H16), C33(H33), C3(H3), C2(H2),
 C27(H27), C17(H17), C20(H20), C30(H30), C24(H24), C31(H31), C32(H32), C18(H18),
  C25(H25), C26(H26), C19(H19)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.500000 -0.05540(5) 0.250000 0.02727(14) Uani 1 2 d S T P . .
O1 O 0.43260(10) -0.11526(11) 0.22134(5) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.36825(8) 0.64946(11) 0.46728(5) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.35482(9) 0.53725(11) 0.52990(5) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.40002(10) 0.30160(13) 0.37657(5) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.36641(10) 0.54866(13) 0.48077(5) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.41524(10) 0.21306(13) 0.34229(6) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.34903(10) 0.63986(13) 0.54821(6) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.43597(10) 0.29074(13) 0.42616(6) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.468011 0.229988 0.435862 0.026 Uiso 1 1 calc R . . . .
C12 C 0.35130(10) 0.39290(13) 0.36209(5) 0.0219(3) Uani 1 1 d . . . . .
C10 C 0.37725(9) 0.45934(13) 0.44699(5) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.47724(10) 0.14445(13) 0.27231(5) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.35823(10) 0.43987(13) 0.55799(6) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.35864(10) 0.70683(13) 0.50925(5) 0.0208(3) Uani 1 1 d . . . . .
C23 C 0.33404(10) 0.67845(14) 0.59594(6) 0.0246(3) Uani 1 1 d . . . . .
C9 C 0.42515(10) 0.36789(14) 0.46116(6) 0.0223(3) Uani 1 1 d . . . . .
H9 H 0.449639 0.358809 0.493878 0.027 Uiso 1 1 calc R . . . .
C5 C 0.45635(10) 0.23067(13) 0.30034(5) 0.0210(3) Uani 1 1 d . . . . .
H5 H 0.469549 0.299719 0.291354 0.025 Uiso 1 1 calc R . . . .
C11 C 0.34110(10) 0.47042(13) 0.39750(5) 0.0205(3) Uani 1 1 d . . . . .
H11 H 0.309270 0.531407 0.387931 0.025 Uiso 1 1 calc R . . . .
C34 C 0.36568(10) 0.82032(13) 0.51567(6) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.45822(11) 0.04161(13) 0.28713(6) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.29304(11) 0.36473(14) 0.54841(6) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.247446 0.376111 0.523368 0.029 Uiso 1 1 calc R . . . .
C28 C 0.34238(10) 0.79055(14) 0.60339(6) 0.0253(3) Uani 1 1 d . . . . .
C33 C 0.38267(11) 0.88789(14) 0.47712(6) 0.0277(4) Uani 1 1 d . . . . .
H33 H 0.383567 0.860571 0.445487 0.033 Uiso 1 1 calc R . . . .
C29 C 0.36176(10) 0.86169(14) 0.56369(6) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.39333(11) 0.10897(14) 0.35438(6) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.363047 0.098177 0.381120 0.033 Uiso 1 1 calc R . . . .
C2 C 0.41548(12) 0.02148(14) 0.32763(6) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.402278 -0.047688 0.336446 0.034 Uiso 1 1 calc R . . . .
C27 C 0.32960(12) 0.83101(16) 0.65021(6) 0.0327(4) Uani 1 1 d . . . . .
H27 H 0.337017 0.903625 0.656389 0.039 Uiso 1 1 calc R . . . .
C17 C 0.29658(13) 0.27262(15) 0.57653(7) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.253196 0.221674 0.570318 0.038 Uiso 1 1 calc R . . . .
C20 C 0.42760(12) 0.42293(16) 0.59444(6) 0.0318(4) Uani 1 1 d . . . . .
H20 H 0.471892 0.472838 0.600081 0.038 Uiso 1 1 calc R . . . .
C30 C 0.37731(11) 0.97167(15) 0.57112(7) 0.0301(4) Uani 1 1 d . . . . .
H30 H 0.375069 1.000836 0.602273 0.036 Uiso 1 1 calc R . . . .
C13 C 0.30661(13) 0.40719(16) 0.30999(6) 0.0338(4) Uani 1 1 d . . . . .
H13A H 0.348570 0.424986 0.288565 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.264880 0.463607 0.309324 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.277949 0.342074 0.298925 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.30949(12) 0.61327(16) 0.63385(6) 0.0316(4) Uani 1 1 d . . . . .
H24 H 0.302618 0.540256 0.628663 0.038 Uiso 1 1 calc R . . . .
C31 C 0.39563(12) 1.03650(15) 0.53345(7) 0.0343(4) Uani 1 1 d . . . . .
H31 H 0.406537 1.108627 0.539354 0.041 Uiso 1 1 calc R . . . .
C32 C 0.39800(12) 0.99460(15) 0.48615(7) 0.0334(4) Uani 1 1 d . . . . .
H32 H 0.410016 1.039130 0.460650 0.040 Uiso 1 1 calc R . . . .
C18 C 0.36403(16) 0.25597(15) 0.61369(7) 0.0412(5) Uani 1 1 d . . . . .
H18 H 0.365354 0.194671 0.632991 0.049 Uiso 1 1 calc R . . . .
C25 C 0.29557(14) 0.65686(18) 0.67853(6) 0.0402(5) Uani 1 1 d . . . . .
H25 H 0.278847 0.613262 0.703172 0.048 Uiso 1 1 calc R . . . .
C26 C 0.30649(14) 0.76605(18) 0.68692(7) 0.0408(5) Uani 1 1 d . . . . .
H26 H 0.298141 0.794942 0.717332 0.049 Uiso 1 1 calc R . . . .
C19 C 0.42977(15) 0.33025(17) 0.62233(7) 0.0428(5) Uani 1 1 d . . . . .
H19 H 0.475773 0.317963 0.647024 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4363(14) 2_655 ?
S1 O1 1.4364(14) . ?
S1 C1 1.7619(16) 2_655 ?
S1 C1 1.7619(16) . ?
N1 C14 1.317(2) . ?
N1 C21 1.377(2) . ?
N2 C14 1.3832(19) . ?
N2 C22 1.387(2) . ?
N2 C15 1.438(2) . ?
C7 C4 1.490(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.402(2) . ?
C14 C10 1.474(2) . ?
C4 C5 1.401(2) . ?
C4 C3 1.399(2) . ?
C22 C21 1.378(2) . ?
C22 C23 1.437(2) . ?
C8 C9 1.385(2) . ?
C12 C11 1.394(2) . ?
C12 C13 1.508(2) . ?
C10 C9 1.395(2) . ?
C10 C11 1.399(2) . ?
C6 C6 1.488(3) 2_655 ?
C6 C5 1.387(2) . ?
C6 C1 1.394(2) . ?
C15 C16 1.386(2) . ?
C15 C20 1.386(2) . ?
C21 C34 1.436(2) . ?
C23 C28 1.423(3) . ?
C23 C24 1.410(2) . ?
C34 C33 1.402(2) . ?
C34 C29 1.418(2) . ?
C1 C2 1.387(2) . ?
C16 C17 1.383(2) . ?
C28 C29 1.465(2) . ?
C28 C27 1.413(2) . ?
C33 C32 1.375(3) . ?
C29 C30 1.410(2) . ?
C3 C2 1.386(2) . ?
C27 C26 1.375(3) . ?
C17 C18 1.377(3) . ?
C20 C19 1.387(3) . ?
C30 C31 1.369(3) . ?
C24 C25 1.379(2) . ?
C31 C32 1.398(3) . ?
C18 C19 1.383(3) . ?
C25 C26 1.394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O1 117.02(13) 2_655 . ?
O1 S1 C1 110.36(8) . 2_655 ?
O1 S1 C1 111.90(8) 2_655 2_655 ?
O1 S1 C1 111.90(8) . . ?
O1 S1 C1 110.37(8) 2_655 . ?
C1 S1 C1 92.72(11) . 2_655 ?
C14 N1 C21 105.06(13) . . ?
C14 N2 C22 106.02(13) . . ?
C14 N2 C15 127.12(13) . . ?
C22 N2 C15 126.50(12) . . ?
C8 C7 C4 117.18(14) . . ?
C8 C7 C12 118.98(14) . . ?
C12 C7 C4 123.84(14) . . ?
N1 C14 N2 112.35(14) . . ?
N1 C14 C10 123.05(13) . . ?
N2 C14 C10 124.59(14) . . ?
C5 C4 C7 121.55(14) . . ?
C3 C4 C7 118.83(14) . . ?
C3 C4 C5 119.46(15) . . ?
N2 C22 C23 131.65(15) . . ?
C21 C22 N2 105.57(13) . . ?
C21 C22 C23 122.76(15) . . ?
C9 C8 C7 121.87(15) . . ?
C7 C12 C13 121.90(14) . . ?
C11 C12 C7 118.78(14) . . ?
C11 C12 C13 119.27(15) . . ?
C9 C10 C14 123.54(14) . . ?
C9 C10 C11 118.81(14) . . ?
C11 C10 C14 117.56(14) . . ?
C5 C6 C6 128.55(9) . 2_655 ?
C5 C6 C1 119.05(14) . . ?
C1 C6 C6 112.34(9) . 2_655 ?
C16 C15 N2 120.12(14) . . ?
C16 C15 C20 121.04(16) . . ?
C20 C15 N2 118.84(15) . . ?
N1 C21 C22 110.98(14) . . ?
N1 C21 C34 127.15(14) . . ?
C22 C21 C34 121.61(14) . . ?
C28 C23 C22 116.04(15) . . ?
C24 C23 C22 124.19(16) . . ?
C24 C23 C28 119.73(15) . . ?
C8 C9 C10 119.51(14) . . ?
C6 C5 C4 119.59(15) . . ?
C12 C11 C10 122.05(15) . . ?
C33 C34 C21 121.74(15) . . ?
C33 C34 C29 120.49(16) . . ?
C29 C34 C21 117.59(15) . . ?
C6 C1 S1 111.23(12) . . ?
C2 C1 S1 125.86(13) . . ?
C2 C1 C6 122.84(15) . . ?
C17 C16 C15 119.23(16) . . ?
C23 C28 C29 121.29(14) . . ?
C27 C28 C23 117.53(16) . . ?
C27 C28 C29 121.16(16) . . ?
C32 C33 C34 119.92(17) . . ?
C34 C29 C28 119.92(15) . . ?
C30 C29 C34 117.57(16) . . ?
C30 C29 C28 122.51(15) . . ?
C2 C3 C4 121.85(15) . . ?
C3 C2 C1 117.07(15) . . ?
C26 C27 C28 121.85(18) . . ?
C18 C17 C16 120.34(18) . . ?
C15 C20 C19 118.81(18) . . ?
C31 C30 C29 121.43(17) . . ?
C25 C24 C23 120.56(18) . . ?
C30 C31 C32 120.21(17) . . ?
C33 C32 C31 120.36(18) . . ?
C17 C18 C19 120.09(18) . . ?
C24 C25 C26 120.25(19) . . ?
C27 C26 C25 119.99(17) . . ?
C18 C19 C20 120.46(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.130 0.250 192.9 55.7 ?
2 0.000 -0.130 0.750 192.9 55.7 ?
3 0.500 0.370 0.750 192.9 55.7 ?
4 0.500 0.630 0.250 192.9 55.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_mo_vippn_sa510_chcl3toluene_1k
_database_code_depnum_ccdc_archive 'CCDC 2047432'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H46 N4 O2 S'
_chemical_formula_sum            'C68 H46 N4 O2 S'
_chemical_formula_weight         983.15
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.8683(8)
_cell_length_b                   17.8339(13)
_cell_length_c                   28.827(2)
_cell_angle_alpha                90.706(3)
_cell_angle_beta                 100.716(3)
_cell_angle_gamma                95.371(3)
_cell_volume                     5463.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1693 before and 0.0938 after correction.
The Ratio of minimum to maximum transmission is 0.9141.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.669
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            109180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13230
_reflns_number_total             19260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         19260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.026
_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)+(0.0539P)²+3.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H94(0.75) H92(0.25) C96A(0.75) H96A(0.75) H96B(0.75) H96C(0.75)
 C96B(0.25) H96D(0.25) H96E(0.25) H96F(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C108(H108), C40(H40), C101(H101), C110(H110), C105(H105), C43(H43),
 C42(H42), C30(H30), C113(H113), C34(H34), C107(H107), C111(H111), C118(H118),
 C104(H104), C99(H99), C102(H102), C84(H84), C36(H36), C98(H98), C24(H24),
 C59(H59), C60(H60), C128(H128), C50(H50), C127(H127), C4(H4), C129(H129),
 C27(H27), C94(H94), C95(H95), C7(H7), C122(H122), C132(H132), C72(H72),
 C88(H88), C134(H134), C121(H121), C86(H86), C81(H81), C51(H51), C20(H20),
 C67(H67), C133(H133), C120(H120), C79(H79), C52(H52), C6(H6), C65(H65),
 C53(H53), C87(H87), C5(H5), C73(H73), C80(H80), C12(H12), C31(H31), C92(H92),
 C91(H91), C45(H45), C39(H39), C37(H37), C58(H58), C135(H135), C23(H23),
 C126(H126), C54(H54), C119(H119), C78(H78), C16(H16), C75(H75), C61(H61),
 C64(H64), C85(H85), C17(H17), C74(H74), C66(H66), C18(H18), C10(H10), C19(H19),
  C13(H13), C11(H11)
3.b Idealised Me refined as rotating group:
 C115(H11A,H11B,H11C), C28(H28A,H28B,H28C), C47(H47A,H47B,H47C), C96A(H96A,
 H96B,H96C), C96B(H96D,H96E,H96F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85173(6) 0.59815(3) 0.81802(2) 0.02228(15) Uani 1 1 d . . . . .
S2 S 0.13914(6) 0.87059(3) 0.17140(2) 0.02312(15) Uani 1 1 d . . . . .
O4 O 0.22846(16) 0.86095(10) 0.14104(6) 0.0305(4) Uani 1 1 d . . . . .
O1 O 0.93807(16) 0.54103(9) 0.82218(6) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.77088(16) 0.60277(10) 0.85212(5) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.05591(16) 0.92864(9) 0.16246(6) 0.0284(4) Uani 1 1 d . . . . .
N7 N -0.37199(18) 0.32702(11) 0.21211(7) 0.0218(5) Uani 1 1 d . . . . .
N4 N 1.43419(18) 1.15776(11) 0.85000(6) 0.0206(4) Uani 1 1 d . . . . .
N3 N 1.33289(19) 1.15332(11) 0.77455(7) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.20859(19) 0.49064(11) 0.46915(6) 0.0230(5) Uani 1 1 d . . . . .
N8 N -0.48216(18) 0.32340(11) 0.13773(6) 0.0206(4) Uani 1 1 d . . . . .
N6 N 0.77295(19) 1.00183(11) 0.52240(7) 0.0245(5) Uani 1 1 d . . . . .
N1 N 0.2867(2) 0.60774(12) 0.45673(7) 0.0334(6) Uani 1 1 d . . . . .
N5 N 0.7037(2) 0.88157(12) 0.53060(7) 0.0348(6) Uani 1 1 d . . . . .
C123 C -0.4423(2) 0.25853(13) 0.20231(8) 0.0203(5) Uani 1 1 d . . . . .
C48 C 1.3505(2) 1.11661(13) 0.81430(8) 0.0192(5) Uani 1 1 d . . . . .
C56 C 1.4699(2) 1.22562(13) 0.83033(8) 0.0198(5) Uani 1 1 d . . . . .
C124 C -0.5125(2) 0.25466(13) 0.15741(8) 0.0199(5) Uani 1 1 d . . . . .
C55 C 1.4058(2) 1.22086(13) 0.78446(8) 0.0219(5) Uani 1 1 d . . . . .
C116 C -0.3960(2) 0.36415(13) 0.17271(8) 0.0203(5) Uani 1 1 d . . . . .
C32 C 0.7546(2) 0.58829(13) 0.76152(8) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.1433(2) 0.51033(14) 0.42553(8) 0.0244(6) Uani 1 1 d . . . . .
C125 C -0.5964(2) 0.18950(13) 0.13882(8) 0.0214(5) Uani 1 1 d . . . . .
C33 C 0.7978(2) 0.55440(14) 0.72477(8) 0.0240(6) Uani 1 1 d . . . . .
H33 H 0.877167 0.534559 0.730048 0.029 Uiso 1 1 calc R . . . .
C38 C 1.0741(2) 0.82662(13) 0.82070(8) 0.0201(5) Uani 1 1 d . . . . .
C106 C -0.1047(2) 0.64825(13) 0.16567(8) 0.0199(5) Uani 1 1 d . . . . .
C114 C -0.1980(2) 0.52233(14) 0.12685(8) 0.0227(5) Uani 1 1 d . . . . .
C46 C 1.2633(2) 0.91830(14) 0.85250(8) 0.0238(6) Uani 1 1 d . . . . .
C136 C -0.4351(2) 0.19420(14) 0.23198(8) 0.0231(6) Uani 1 1 d . . . . .
C108 C -0.0790(2) 0.78421(14) 0.17456(8) 0.0231(6) Uani 1 1 d . . . . .
H108 H -0.113223 0.830365 0.178809 0.028 Uiso 1 1 calc R . . . .
C22 C 0.3763(2) 0.55616(14) 0.53299(8) 0.0263(6) Uani 1 1 d . . . . .
C103 C 0.0462(2) 0.78360(13) 0.17086(8) 0.0204(5) Uani 1 1 d . . . . .
C57 C 1.5533(2) 1.29066(13) 0.84974(8) 0.0225(6) Uani 1 1 d . . . . .
C35 C 0.9381(2) 0.68727(13) 0.81791(8) 0.0202(5) Uani 1 1 d . . . . .
C40 C 1.0589(2) 0.69152(14) 0.80862(8) 0.0224(5) Uani 1 1 d . . . . .
H40 H 1.094875 0.647409 0.801194 0.027 Uiso 1 1 calc R . . . .
C101 C 0.1767(2) 0.92201(14) 0.26379(9) 0.0280(6) Uani 1 1 d . . . . .
H101 H 0.094853 0.938380 0.256387 0.034 Uiso 1 1 calc R . . . .
C110 C -0.2532(2) 0.56181(14) 0.19994(8) 0.0246(6) Uani 1 1 d . . . . .
H110 H -0.250698 0.599726 0.223622 0.030 Uiso 1 1 calc R . . . .
C105 C 0.0224(2) 0.64915(14) 0.16306(8) 0.0255(6) Uani 1 1 d . . . . .
H105 H 0.057726 0.603076 0.159671 0.031 Uiso 1 1 calc R . . . .
C43 C 1.1677(2) 1.02535(14) 0.78969(8) 0.0247(6) Uani 1 1 d . . . . .
H43 H 1.134366 1.061527 0.768170 0.030 Uiso 1 1 calc R . . . .
C42 C 1.1005(2) 0.95606(13) 0.79137(8) 0.0242(6) Uani 1 1 d . . . . .
H42 H 1.020824 0.945522 0.771245 0.029 Uiso 1 1 calc R . . . .
C109 C -0.1865(2) 0.57608(13) 0.16378(8) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.0412(2) 0.47134(14) 0.39250(8) 0.0247(6) Uani 1 1 d . . . . .
C117 C -0.5170(2) 0.34696(13) 0.08967(8) 0.0227(6) Uani 1 1 d . . . . .
C100 C 0.2262(2) 0.88518(13) 0.22970(8) 0.0223(6) Uani 1 1 d . . . . .
C30 C 0.5642(2) 0.61099(14) 0.70984(8) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.483605 0.629289 0.705064 0.029 Uiso 1 1 calc R . . . .
C113 C -0.2720(2) 0.45486(13) 0.12885(8) 0.0235(6) Uani 1 1 d . . . . .
H113 H -0.281683 0.418573 0.103710 0.028 Uiso 1 1 calc R . . . .
C34 C 0.7222(2) 0.55019(13) 0.68013(8) 0.0232(6) Uani 1 1 d . . . . .
H34 H 0.750458 0.526761 0.654784 0.028 Uiso 1 1 calc R . . . .
C107 C -0.1533(2) 0.71626(14) 0.17194(8) 0.0242(6) Uani 1 1 d . . . . .
H107 H -0.239250 0.716120 0.174487 0.029 Uiso 1 1 calc R . . . .
C131 C -0.5065(2) 0.12656(14) 0.21345(8) 0.0253(6) Uani 1 1 d . . . . .
C8 C -0.0020(2) 0.51034(14) 0.35049(8) 0.0267(6) Uani 1 1 d . . . . .
C15 C 0.1880(2) 0.42214(14) 0.49333(8) 0.0262(6) Uani 1 1 d . . . . .
C130 C -0.5909(2) 0.12514(14) 0.16743(8) 0.0241(6) Uani 1 1 d . . . . .
C25 C 0.5285(2) 0.57432(14) 0.62328(8) 0.0237(6) Uani 1 1 d . . . . .
C111 C -0.3233(2) 0.49340(14) 0.20215(8) 0.0256(6) Uani 1 1 d . . . . .
H111 H -0.365069 0.483860 0.227950 0.031 Uiso 1 1 calc R . . . .
C118 C -0.5747(2) 0.41182(15) 0.08072(9) 0.0276(6) Uani 1 1 d . . . . .
H118 H -0.596010 0.439838 0.105838 0.033 Uiso 1 1 calc R . . . .
C97 C 0.3680(2) 0.91096(14) 0.31998(8) 0.0247(6) Uani 1 1 d . . . . .
C104 C 0.0974(2) 0.71678(14) 0.16538(9) 0.0271(6) Uani 1 1 d . . . . .
H104 H 0.183604 0.717215 0.163218 0.033 Uiso 1 1 calc R . . . .
C99 C 0.3448(2) 0.86174(14) 0.24008(9) 0.0278(6) Uani 1 1 d . . . . .
H99 H 0.378192 0.836872 0.216540 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4681(2) 0.63554(14) 0.60284(8) 0.0282(6) Uani 1 1 d . . . . .
C71 C 0.9487(2) 1.01545(14) 0.59720(8) 0.0278(6) Uani 1 1 d . . . . .
C63 C 1.4958(2) 1.34602(14) 0.76949(9) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.1944(3) 0.58194(14) 0.41879(8) 0.0304(6) Uani 1 1 d . . . . .
C76 C 1.0008(3) 0.97138(14) 0.63546(8) 0.0292(6) Uani 1 1 d . . . . .
C83 C 0.7868(2) 1.07528(14) 0.50294(8) 0.0235(6) Uani 1 1 d . . . . .
C102 C 0.2483(2) 0.93448(15) 0.30857(9) 0.0290(6) Uani 1 1 d . . . . .
H102 H 0.214884 0.959619 0.331986 0.035 Uiso 1 1 calc R . . . .
C84 C 0.7363(3) 1.13414(14) 0.52176(9) 0.0300(6) Uani 1 1 d . . . . .
H84 H 0.688708 1.125564 0.546017 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8831(2) 0.75091(14) 0.82734(9) 0.0299(6) Uani 1 1 d . . . . .
H36 H 0.799371 0.746928 0.832918 0.036 Uiso 1 1 calc R . . . .
C98 C 0.4151(2) 0.87462(14) 0.28498(8) 0.0277(6) Uani 1 1 d . . . . .
H98 H 0.497170 0.858398 0.292137 0.033 Uiso 1 1 calc R . . . .
C24 C 0.5152(2) 0.50669(14) 0.59708(8) 0.0255(6) Uani 1 1 d . . . . .
H24 H 0.559689 0.466154 0.610119 0.031 Uiso 1 1 calc R . . . .
C59 C 1.7012(3) 1.36128(15) 0.91204(9) 0.0326(6) Uani 1 1 d . . . . .
H59 H 1.747342 1.364920 0.943527 0.039 Uiso 1 1 calc R . . . .
C60 C 1.7131(2) 1.42006(14) 0.88166(9) 0.0318(6) Uani 1 1 d . . . . .
H60 H 1.766576 1.464436 0.892550 0.038 Uiso 1 1 calc R . . . .
C128 C -0.7517(2) 0.05817(15) 0.10734(9) 0.0327(7) Uani 1 1 d . . . . .
H128 H -0.802818 0.013084 0.096161 0.039 Uiso 1 1 calc R . . . .
C50 C 1.3524(3) 1.15200(15) 0.92252(9) 0.0328(6) Uani 1 1 d . . . . .
H50 H 1.280023 1.173448 0.906553 0.039 Uiso 1 1 calc R . . . .
C62 C 1.5666(2) 1.35028(14) 0.81822(8) 0.0254(6) Uani 1 1 d . . . . .
C127 C -0.7600(2) 0.12262(15) 0.08072(9) 0.0300(6) Uani 1 1 d . . . . .
H127 H -0.819066 0.121893 0.051882 0.036 Uiso 1 1 calc R . . . .
C77 C 0.9493(3) 0.89360(15) 0.64093(9) 0.0308(6) Uani 1 1 d . . . . .
C115 C -0.1325(3) 0.53421(15) 0.08537(8) 0.0317(6) Uani 1 1 d . . . . .
H11A H -0.134365 0.586768 0.075960 0.047 Uiso 1 1 calc GR . . . .
H11B H -0.175694 0.500878 0.058868 0.047 Uiso 1 1 calc GR . . . .
H11C H -0.045015 0.522691 0.094347 0.047 Uiso 1 1 calc GR . . . .
C4 C -0.0178(3) 0.39938(15) 0.39874(9) 0.0342(7) Uani 1 1 d . . . . .
H4 H 0.009366 0.373304 0.426768 0.041 Uiso 1 1 calc R . . . .
C129 C -0.6695(2) 0.05979(15) 0.14978(9) 0.0306(6) Uani 1 1 d . . . . .
H129 H -0.665464 0.015527 0.167787 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3948(3) 0.62520(14) 0.55795(8) 0.0312(6) Uani 1 1 d . . . . .
H27 H 0.355716 0.666764 0.543605 0.037 Uiso 1 1 calc R . . . .
C21 C 0.2925(2) 0.55199(14) 0.48625(8) 0.0265(6) Uani 1 1 d . . . . .
C94 C 0.5001(3) 0.86017(15) 0.38989(9) 0.0327(6) Uani 1 1 d . . . . .
H94 H 0.483502 0.812206 0.374088 0.039 Uiso 0.75 1 calc R . P A 1
C95 C 0.5776(3) 0.86768(15) 0.43383(9) 0.0331(6) Uani 1 1 d . . . . .
H95 H 0.613224 0.824862 0.447897 0.040 Uiso 1 1 calc R . . . .
C7 C -0.1009(2) 0.47370(16) 0.31698(9) 0.0333(7) Uani 1 1 d . . . . .
H7 H -0.130653 0.498687 0.288762 0.040 Uiso 1 1 calc R . . . .
C122 C -0.4868(2) 0.30476(15) 0.05326(9) 0.0302(6) Uani 1 1 d . . . . .
H122 H -0.447028 0.259790 0.059610 0.036 Uiso 1 1 calc R . . . .
C82 C 0.8470(3) 0.86014(15) 0.60706(9) 0.0345(7) Uani 1 1 d . . . . .
C132 C -0.4905(3) 0.06170(15) 0.24067(10) 0.0352(7) Uani 1 1 d . . . . .
H132 H -0.536813 0.015247 0.229198 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0541(3) 0.58572(15) 0.34250(9) 0.0361(7) Uani 1 1 d . . . . .
C72 C 1.0030(3) 1.08892(15) 0.59337(9) 0.0398(7) Uani 1 1 d . . . . .
H72 H 0.969211 1.118369 0.567706 0.048 Uiso 1 1 calc R . . . .
C88 C 0.8539(3) 1.08602(16) 0.46697(9) 0.0351(7) Uani 1 1 d . . . . .
H88 H 0.887321 1.044995 0.453930 0.042 Uiso 1 1 calc R . . . .
C134 C -0.3417(3) 0.13208(16) 0.30161(10) 0.0383(7) Uani 1 1 d . . . . .
H134 H -0.287333 0.133749 0.331588 0.046 Uiso 1 1 calc R . . . .
C121 C -0.5159(3) 0.32974(16) 0.00724(9) 0.0382(7) Uani 1 1 d . . . . .
H121 H -0.496898 0.301150 -0.018095 0.046 Uiso 1 1 calc R . . . .
C86 C 0.8235(3) 1.21724(17) 0.46978(10) 0.0433(8) Uani 1 1 d . . . . .
H86 H 0.837606 1.266624 0.458625 0.052 Uiso 1 1 calc R . . . .
C28 C 0.4777(3) 0.71336(15) 0.62630(10) 0.0432(8) Uani 1 1 d . . . . .
H28A H 0.409301 0.715745 0.643982 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.471117 0.751575 0.602055 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.558802 0.722840 0.647959 0.065 Uiso 1 1 calc GR . . . .
C81 C 0.7967(3) 0.78605(16) 0.61235(10) 0.0454(8) Uani 1 1 d . . . . .
H81 H 0.727927 0.764132 0.589458 0.054 Uiso 1 1 calc R . . . .
C51 C 1.3612(3) 1.13186(18) 0.96913(9) 0.0449(8) Uani 1 1 d . . . . .
H51 H 1.294328 1.139075 0.985249 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1528(3) 0.62207(15) 0.37709(9) 0.0403(8) Uani 1 1 d . . . . .
C20 C 0.1195(3) 0.42091(18) 0.52895(9) 0.0416(7) Uani 1 1 d . . . . .
H20 H 0.087553 0.465570 0.537964 0.050 Uiso 1 1 calc R . . . .
C67 C 1.3376(3) 1.27870(15) 0.70769(9) 0.0437(8) Uani 1 1 d . . . . .
H67 H 1.281842 1.235037 0.697255 0.052 Uiso 1 1 calc R . . . .
C133 C -0.4091(3) 0.06443(16) 0.28344(10) 0.0418(7) Uani 1 1 d . . . . .
H133 H -0.398768 0.019779 0.300788 0.050 Uiso 1 1 calc R . . . .
C120 C -0.5717(3) 0.39516(17) -0.00179(9) 0.0394(7) Uani 1 1 d . . . . .
H120 H -0.589759 0.412225 -0.033195 0.047 Uiso 1 1 calc R . . . .
C79 C 0.9469(3) 0.77727(17) 0.68328(10) 0.0483(8) Uani 1 1 d . . . . .
H79 H 0.981272 0.748678 0.709284 0.058 Uiso 1 1 calc R . . . .
C52 C 1.4662(3) 1.10153(18) 0.99209(10) 0.0466(8) Uani 1 1 d . . . . .
H52 H 1.471650 1.087635 1.024060 0.056 Uiso 1 1 calc R . . . .
C6 C -0.1556(3) 0.40363(17) 0.32359(9) 0.0396(7) Uani 1 1 d . . . . .
H6 H -0.221734 0.380273 0.300151 0.048 Uiso 1 1 calc R . . . .
C65 C 1.4260(3) 1.40222(17) 0.69424(10) 0.0498(9) Uani 1 1 d . . . . .
H65 H 1.430264 1.443914 0.674213 0.060 Uiso 1 1 calc R . . . .
C53 C 1.5644(3) 1.09098(16) 0.96906(10) 0.0425(8) Uani 1 1 d . . . . .
H53 H 1.637372 1.070545 0.985375 0.051 Uiso 1 1 calc R . . . .
C87 C 0.8714(3) 1.15820(18) 0.45029(10) 0.0459(8) Uani 1 1 d . . . . .
H87 H 0.916609 1.166835 0.425339 0.055 Uiso 1 1 calc R . . . .
C5 C -0.1138(3) 0.36657(17) 0.36499(10) 0.0463(8) Uani 1 1 d . . . . .
H5 H -0.152340 0.317982 0.369829 0.056 Uiso 1 1 calc R . . . .
C73 C 1.1043(3) 1.11899(17) 0.62611(10) 0.0546(10) Uani 1 1 d . . . . .
H73 H 1.139554 1.169059 0.623054 0.066 Uiso 1 1 calc R . . . .
C80 C 0.8450(3) 0.74501(17) 0.64982(11) 0.0547(9) Uani 1 1 d . . . . .
H80 H 0.809747 0.695028 0.653186 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1623(5) 0.7313(2) 0.32933(13) 0.108(2) Uani 1 1 d . . . . .
H12 H 0.197770 0.780740 0.324549 0.130 Uiso 1 1 calc R . . . .
C112 C -0.3324(2) 0.43909(13) 0.16678(8) 0.0215(5) Uani 1 1 d . . . . .
C41 C 1.1472(2) 0.90172(13) 0.82180(8) 0.0198(5) Uani 1 1 d . . . . .
C49 C 1.4502(2) 1.14052(13) 0.89942(8) 0.0244(6) Uani 1 1 d . . . . .
C29 C 0.6063(2) 0.57945(13) 0.67169(8) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.6387(2) 0.61584(13) 0.75453(8) 0.0237(6) Uani 1 1 d . . . . .
H31 H 0.609927 0.638030 0.780170 0.028 Uiso 1 1 calc R . . . .
C92 C 0.4691(2) 0.99185(14) 0.39249(8) 0.0258(6) Uani 1 1 d . . . . .
H92 H 0.431712 1.034376 0.378769 0.031 Uiso 0.25 1 calc R . P B 2
C44 C 1.2836(2) 1.04252(13) 0.81925(8) 0.0198(5) Uani 1 1 d . . . . .
C91 C 0.5474(2) 0.99860(14) 0.43666(8) 0.0249(6) Uani 1 1 d . . . . .
H91 H 0.562605 1.046216 0.452889 0.030 Uiso 1 1 calc R . . . .
C45 C 1.3294(2) 0.98853(13) 0.85057(8) 0.0225(6) Uani 1 1 d . . . . .
H45 H 1.408122 0.999921 0.871239 0.027 Uiso 1 1 calc R . . . .
C39 C 1.1258(2) 0.76170(13) 0.81044(8) 0.0236(6) Uani 1 1 d . . . . .
H39 H 1.209228 0.765475 0.804507 0.028 Uiso 1 1 calc R . . . .
C37 C 0.9514(2) 0.82085(14) 0.82862(9) 0.0302(6) Uani 1 1 d . . . . .
H37 H 0.914109 0.865034 0.834952 0.036 Uiso 1 1 calc R . . . .
C58 C 1.6219(2) 1.29741(14) 0.89618(8) 0.0273(6) Uani 1 1 d . . . . .
H58 H 1.613587 1.257282 0.917094 0.033 Uiso 1 1 calc R . . . .
C90 C 0.6039(2) 0.93753(14) 0.45776(8) 0.0270(6) Uani 1 1 d . . . . .
C135 C -0.3540(2) 0.19618(15) 0.27607(9) 0.0286(6) Uani 1 1 d . . . . .
H135 H -0.307388 0.242188 0.288284 0.034 Uiso 1 1 calc R . . . .
C68 C 1.4135(2) 1.28166(14) 0.75244(8) 0.0258(6) Uani 1 1 d . . . . .
C23 C 0.4395(2) 0.49664(14) 0.55286(8) 0.0258(6) Uani 1 1 d . . . . .
H23 H 0.430809 0.449557 0.536222 0.031 Uiso 1 1 calc R . . . .
C126 C -0.6837(2) 0.18719(14) 0.09581(8) 0.0262(6) Uani 1 1 d . . . . .
H126 H -0.689531 0.230736 0.077180 0.031 Uiso 1 1 calc R . . . .
C70 C 0.8444(2) 0.97834(14) 0.56396(8) 0.0268(6) Uani 1 1 d . . . . .
C93 C 0.4460(2) 0.92176(14) 0.36839(8) 0.0269(6) Uani 1 1 d . . . . .
C69 C 0.7989(3) 0.90482(15) 0.56802(9) 0.0314(6) Uani 1 1 d . . . . .
C54 C 1.5565(2) 1.11023(15) 0.92210(9) 0.0318(6) Uani 1 1 d . . . . .
H54 H 1.623206 1.102648 0.905936 0.038 Uiso 1 1 calc R . . . .
C47 C 1.3149(3) 0.86429(15) 0.88862(9) 0.0332(6) Uani 1 1 d . . . . .
H47A H 1.249520 0.846183 0.906198 0.050 Uiso 1 1 calc GR . . . .
H47B H 1.386896 0.889805 0.910504 0.050 Uiso 1 1 calc GR . . . .
H47C H 1.341997 0.821475 0.872837 0.050 Uiso 1 1 calc GR . . . .
C89 C 0.6909(2) 0.94075(14) 0.50375(9) 0.0286(6) Uani 1 1 d . . . . .
C119 C -0.6017(3) 0.43630(16) 0.03475(9) 0.0358(7) Uani 1 1 d . . . . .
H119 H -0.640930 0.481453 0.028404 0.043 Uiso 1 1 calc R . . . .
C78 C 0.9976(3) 0.84937(15) 0.67904(9) 0.0370(7) Uani 1 1 d . . . . .
H78 H 1.066721 0.870085 0.702215 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2379(3) 0.35857(15) 0.48039(9) 0.0371(7) Uani 1 1 d . . . . .
H16 H 0.287362 0.360257 0.456446 0.045 Uiso 1 1 calc R . . . .
C75 C 1.1038(3) 1.00465(15) 0.66776(9) 0.0354(7) Uani 1 1 d . . . . .
H75 H 1.139551 0.976240 0.693637 0.042 Uiso 1 1 calc R . . . .
C61 C 1.6482(2) 1.41453(14) 0.83603(9) 0.0303(6) Uani 1 1 d . . . . .
H61 H 1.658470 1.455271 0.815733 0.036 Uiso 1 1 calc R . . . .
C64 C 1.5014(3) 1.40568(15) 0.73808(9) 0.0369(7) Uani 1 1 d . . . . .
H64 H 1.558512 1.449146 0.747512 0.044 Uiso 1 1 calc R . . . .
C85 C 0.7557(3) 1.20573(15) 0.50502(9) 0.0372(7) Uani 1 1 d . . . . .
H85 H 0.722014 1.246788 0.517935 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2142(3) 0.29170(16) 0.50317(11) 0.0520(9) Uani 1 1 d . . . . .
H17 H 0.246743 0.246963 0.494648 0.062 Uiso 1 1 calc R . . . .
C74 C 1.1553(3) 1.07689(16) 0.66354(10) 0.0477(9) Uani 1 1 d . . . . .
H74 H 1.225500 1.097816 0.686168 0.057 Uiso 1 1 calc R . . . .
C66 C 1.3436(4) 1.33925(18) 0.67851(10) 0.0593(10) Uani 1 1 d . . . . .
H66 H 1.291810 1.337708 0.648020 0.071 Uiso 1 1 calc R . . . .
C18 C 0.1433(4) 0.2910(2) 0.53806(11) 0.0614(11) Uani 1 1 d . . . . .
H18 H 0.126028 0.245137 0.553129 0.074 Uiso 1 1 calc R . . . .
C10 C 0.0150(3) 0.62514(17) 0.30126(10) 0.0562(10) Uani 1 1 d . . . . .
H10 H -0.048994 0.601662 0.277079 0.067 Uiso 1 1 calc R . . . .
C19 C 0.0973(3) 0.3549(2) 0.55148(11) 0.0564(10) Uani 1 1 d . . . . .
H19 H 0.050363 0.353707 0.576199 0.068 Uiso 1 1 calc R . . . .
C96A C 0.4212(4) 1.0655(2) 0.37084(12) 0.0349(9) Uani 0.75 1 d . . P C 1
H96A H 0.330037 1.063660 0.369033 0.052 Uiso 0.75 1 calc GR . P C 1
H96B H 0.440394 1.070349 0.339050 0.052 Uiso 0.75 1 calc GR . P C 1
H96C H 0.462946 1.108823 0.390769 0.052 Uiso 0.75 1 calc GR . P C 1
C13 C 0.2061(4) 0.69518(19) 0.37000(11) 0.0795(14) Uani 1 1 d . . . . .
H13 H 0.271946 0.719286 0.393233 0.095 Uiso 1 1 calc R . . . .
C11 C 0.0663(4) 0.6961(2) 0.29505(12) 0.0973(18) Uani 1 1 d . . . . .
H11 H 0.036455 0.721708 0.267119 0.117 Uiso 1 1 calc R . . . .
C96B C 0.4866(11) 0.7719(6) 0.3742(4) 0.040(3) Uani 0.25 1 d . . P D 2
H96D H 0.556381 0.761757 0.358568 0.060 Uiso 0.25 1 calc GR . P D 2
H96E H 0.406619 0.759462 0.352226 0.060 Uiso 0.25 1 calc GR . P D 2
H96F H 0.488591 0.741075 0.402138 0.060 Uiso 0.25 1 calc GR . 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
S1 O1 1.4399(18) . ?
S1 O2 1.4416(17) . ?
S1 C32 1.765(2) . ?
S1 C35 1.769(2) . ?
S2 O4 1.4427(17) . ?
S2 O3 1.4324(18) . ?
S2 C103 1.769(2) . ?
S2 C100 1.772(2) . ?
N7 C123 1.376(3) . ?
N7 C116 1.318(3) . ?
N4 C48 1.390(3) . ?
N4 C56 1.395(3) . ?
N4 C49 1.443(3) . ?
N3 C48 1.319(3) . ?
N3 C55 1.374(3) . ?
N2 C2 1.391(3) . ?
N2 C15 1.434(3) . ?
N2 C21 1.380(3) . ?
N8 C124 1.394(3) . ?
N8 C116 1.387(3) . ?
N8 C117 1.445(3) . ?
N6 C83 1.437(3) . ?
N6 C70 1.393(3) . ?
N6 C89 1.377(3) . ?
N1 C1 1.382(3) . ?
N1 C21 1.315(3) . ?
N5 C69 1.378(3) . ?
N5 C89 1.319(3) . ?
C123 C124 1.372(3) . ?
C123 C136 1.439(3) . ?
C48 C44 1.469(3) . ?
C56 C55 1.373(3) . ?
C56 C57 1.442(3) . ?
C124 C125 1.440(3) . ?
C55 C68 1.439(3) . ?
C116 C112 1.473(3) . ?
C32 C33 1.389(3) . ?
C32 C31 1.376(3) . ?
C2 C3 1.438(3) . ?
C2 C1 1.375(3) . ?
C125 C130 1.421(3) . ?
C125 C126 1.411(3) . ?
C33 C34 1.389(3) . ?
C38 C41 1.489(3) . ?
C38 C39 1.385(3) . ?
C38 C37 1.389(3) . ?
C106 C105 1.397(3) . ?
C106 C109 1.488(3) . ?
C106 C107 1.390(3) . ?
C114 C109 1.404(3) . ?
C114 C113 1.391(3) . ?
C114 C115 1.508(3) . ?
C46 C41 1.404(3) . ?
C46 C45 1.392(3) . ?
C46 C47 1.495(3) . ?
C136 C131 1.414(3) . ?
C136 C135 1.404(3) . ?
C108 C103 1.386(3) . ?
C108 C107 1.385(3) . ?
C22 C27 1.397(3) . ?
C22 C21 1.476(3) . ?
C22 C23 1.390(3) . ?
C103 C104 1.381(3) . ?
C57 C62 1.422(3) . ?
C57 C58 1.404(3) . ?
C35 C40 1.383(3) . ?
C35 C36 1.378(3) . ?
C40 C39 1.383(3) . ?
C101 C100 1.390(3) . ?
C101 C102 1.381(3) . ?
C110 C109 1.389(3) . ?
C110 C111 1.385(3) . ?
C105 C104 1.384(3) . ?
C43 C42 1.381(3) . ?
C43 C44 1.389(3) . ?
C42 C41 1.383(3) . ?
C3 C8 1.428(3) . ?
C3 C4 1.409(3) . ?
C117 C118 1.371(4) . ?
C117 C122 1.390(3) . ?
C100 C99 1.374(3) . ?
C30 C29 1.398(3) . ?
C30 C31 1.385(3) . ?
C113 C112 1.394(3) . ?
C34 C29 1.390(3) . ?
C131 C130 1.464(3) . ?
C131 C132 1.412(4) . ?
C8 C7 1.408(3) . ?
C8 C9 1.462(4) . ?
C15 C20 1.375(4) . ?
C15 C16 1.377(4) . ?
C130 C129 1.409(3) . ?
C25 C26 1.406(4) . ?
C25 C24 1.396(3) . ?
C25 C29 1.488(3) . ?
C111 C112 1.381(3) . ?
C118 C119 1.388(3) . ?
C97 C102 1.387(4) . ?
C97 C98 1.392(3) . ?
C97 C93 1.492(3) . ?
C99 C98 1.380(3) . ?
C26 C27 1.388(3) . ?
C26 C28 1.522(4) . ?
C71 C76 1.424(3) . ?
C71 C72 1.400(4) . ?
C71 C70 1.443(3) . ?
C63 C62 1.468(3) . ?
C63 C68 1.411(3) . ?
C63 C64 1.410(3) . ?
C1 C14 1.429(3) . ?
C76 C77 1.468(4) . ?
C76 C75 1.395(4) . ?
C83 C84 1.379(3) . ?
C83 C88 1.380(3) . ?
C84 C85 1.382(4) . ?
C36 C37 1.387(3) . ?
C24 C23 1.382(3) . ?
C59 C60 1.386(4) . ?
C59 C58 1.381(3) . ?
C60 C61 1.370(4) . ?
C128 C127 1.390(4) . ?
C128 C129 1.373(4) . ?
C50 C51 1.383(4) . ?
C50 C49 1.384(4) . ?
C62 C61 1.410(3) . ?
C127 C126 1.371(3) . ?
C77 C82 1.416(4) . ?
C77 C78 1.410(4) . ?
C4 C5 1.368(4) . ?
C94 C95 1.382(4) . ?
C94 C93 1.392(4) . ?
C94 C96B 1.618(10) . ?
C95 C90 1.396(3) . ?
C7 C6 1.364(4) . ?
C122 C121 1.394(4) . ?
C82 C81 1.403(4) . ?
C82 C69 1.434(4) . ?
C132 C133 1.374(4) . ?
C9 C14 1.421(4) . ?
C9 C10 1.406(4) . ?
C72 C73 1.371(4) . ?
C88 C87 1.388(4) . ?
C134 C133 1.394(4) . ?
C134 C135 1.371(4) . ?
C121 C120 1.370(4) . ?
C86 C87 1.376(4) . ?
C86 C85 1.369(4) . ?
C81 C80 1.363(4) . ?
C51 C52 1.370(4) . ?
C14 C13 1.409(4) . ?
C20 C19 1.375(4) . ?
C67 C68 1.393(4) . ?
C67 C66 1.381(4) . ?
C120 C119 1.381(4) . ?
C79 C80 1.399(4) . ?
C79 C78 1.367(4) . ?
C52 C53 1.383(4) . ?
C6 C5 1.394(4) . ?
C65 C64 1.370(4) . ?
C65 C66 1.384(4) . ?
C53 C54 1.390(4) . ?
C73 C74 1.382(4) . ?
C12 C13 1.373(4) . ?
C12 C11 1.392(5) . ?
C49 C54 1.379(4) . ?
C92 C91 1.390(3) . ?
C92 C93 1.401(3) . ?
C92 C96A 1.553(4) . ?
C44 C45 1.391(3) . ?
C91 C90 1.392(3) . ?
C90 C89 1.475(3) . ?
C70 C69 1.372(3) . ?
C16 C17 1.394(4) . ?
C75 C74 1.372(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.366(5) . ?
C10 C11 1.362(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.47(11) . . ?
O1 S1 C32 108.44(11) . . ?
O1 S1 C35 108.59(11) . . ?
O2 S1 C32 107.47(11) . . ?
O2 S1 C35 107.45(11) . . ?
C32 S1 C35 104.41(11) . . ?
O4 S2 C103 107.19(11) . . ?
O4 S2 C100 107.04(11) . . ?
O3 S2 O4 119.87(10) . . ?
O3 S2 C103 107.88(11) . . ?
O3 S2 C100 107.93(11) . . ?
C103 S2 C100 106.18(11) . . ?
C116 N7 C123 104.71(19) . . ?
C48 N4 C56 106.14(18) . . ?
C48 N4 C49 124.25(18) . . ?
C56 N4 C49 127.60(18) . . ?
C48 N3 C55 105.23(19) . . ?
C2 N2 C15 127.09(19) . . ?
C21 N2 C2 106.57(19) . . ?
C21 N2 C15 126.22(19) . . ?
C124 N8 C117 129.28(18) . . ?
C116 N8 C124 105.72(18) . . ?
C116 N8 C117 124.58(18) . . ?
C70 N6 C83 125.69(19) . . ?
C89 N6 C83 127.8(2) . . ?
C89 N6 C70 106.5(2) . . ?
C21 N1 C1 104.8(2) . . ?
C89 N5 C69 105.0(2) . . ?
N7 C123 C136 125.9(2) . . ?
C124 C123 N7 111.7(2) . . ?
C124 C123 C136 122.0(2) . . ?
N4 C48 C44 125.7(2) . . ?
N3 C48 N4 111.88(19) . . ?
N3 C48 C44 122.4(2) . . ?
N4 C56 C57 132.1(2) . . ?
C55 C56 N4 105.12(19) . . ?
C55 C56 C57 122.8(2) . . ?
N8 C124 C125 132.0(2) . . ?
C123 C124 N8 105.34(19) . . ?
C123 C124 C125 122.7(2) . . ?
N3 C55 C68 125.9(2) . . ?
C56 C55 N3 111.6(2) . . ?
C56 C55 C68 122.4(2) . . ?
N7 C116 N8 112.52(19) . . ?
N7 C116 C112 122.6(2) . . ?
N8 C116 C112 124.8(2) . . ?
C33 C32 S1 119.41(19) . . ?
C31 C32 S1 119.27(18) . . ?
C31 C32 C33 121.3(2) . . ?
N2 C2 C3 132.1(2) . . ?
C1 C2 N2 104.8(2) . . ?
C1 C2 C3 123.1(2) . . ?
C130 C125 C124 115.9(2) . . ?
C126 C125 C124 124.4(2) . . ?
C126 C125 C130 119.6(2) . . ?
C34 C33 C32 118.5(2) . . ?
C39 C38 C41 120.7(2) . . ?
C39 C38 C37 118.9(2) . . ?
C37 C38 C41 120.3(2) . . ?
C105 C106 C109 121.2(2) . . ?
C107 C106 C105 118.7(2) . . ?
C107 C106 C109 120.0(2) . . ?
C109 C114 C115 122.8(2) . . ?
C113 C114 C109 118.6(2) . . ?
C113 C114 C115 118.6(2) . . ?
C41 C46 C47 122.0(2) . . ?
C45 C46 C41 118.8(2) . . ?
C45 C46 C47 119.1(2) . . ?
C131 C136 C123 117.2(2) . . ?
C135 C136 C123 122.0(2) . . ?
C135 C136 C131 120.7(2) . . ?
C107 C108 C103 118.7(2) . . ?
C27 C22 C21 117.3(2) . . ?
C23 C22 C27 118.5(2) . . ?
C23 C22 C21 124.2(2) . . ?
C108 C103 S2 118.72(19) . . ?
C104 C103 S2 120.14(18) . . ?
C104 C103 C108 121.1(2) . . ?
C62 C57 C56 115.8(2) . . ?
C58 C57 C56 124.6(2) . . ?
C58 C57 C62 119.5(2) . . ?
C40 C35 S1 119.47(19) . . ?
C36 C35 S1 118.94(18) . . ?
C36 C35 C40 121.6(2) . . ?
C39 C40 C35 118.2(2) . . ?
C102 C101 C100 119.1(2) . . ?
C111 C110 C109 121.3(2) . . ?
C104 C105 C106 120.4(2) . . ?
C42 C43 C44 120.5(2) . . ?
C43 C42 C41 121.2(2) . . ?
C114 C109 C106 122.2(2) . . ?
C110 C109 C106 118.5(2) . . ?
C110 C109 C114 119.2(2) . . ?
C8 C3 C2 115.9(2) . . ?
C4 C3 C2 125.2(2) . . ?
C4 C3 C8 118.9(2) . . ?
C118 C117 N8 119.9(2) . . ?
C118 C117 C122 120.9(2) . . ?
C122 C117 N8 119.1(2) . . ?
C101 C100 S2 120.4(2) . . ?
C99 C100 S2 118.76(18) . . ?
C99 C100 C101 120.8(2) . . ?
C31 C30 C29 120.7(2) . . ?
C114 C113 C112 121.7(2) . . ?
C33 C34 C29 121.5(2) . . ?
C108 C107 C106 121.3(2) . . ?
C136 C131 C130 120.3(2) . . ?
C132 C131 C136 117.2(2) . . ?
C132 C131 C130 122.6(2) . . ?
C3 C8 C9 121.3(2) . . ?
C7 C8 C3 117.6(2) . . ?
C7 C8 C9 121.0(2) . . ?
C20 C15 N2 119.7(2) . . ?
C20 C15 C16 121.2(3) . . ?
C16 C15 N2 119.1(2) . . ?
C125 C130 C131 121.3(2) . . ?
C129 C130 C125 117.4(2) . . ?
C129 C130 C131 121.2(2) . . ?
C26 C25 C29 122.1(2) . . ?
C24 C25 C26 118.7(2) . . ?
C24 C25 C29 119.2(2) . . ?
C112 C111 C110 119.9(2) . . ?
C117 C118 C119 119.6(3) . . ?
C102 C97 C98 118.3(2) . . ?
C102 C97 C93 122.4(2) . . ?
C98 C97 C93 119.3(2) . . ?
C103 C104 C105 119.7(2) . . ?
C100 C99 C98 119.4(2) . . ?
C25 C26 C28 124.7(2) . . ?
C27 C26 C25 118.3(2) . . ?
C27 C26 C28 117.0(2) . . ?
C76 C71 C70 115.8(2) . . ?
C72 C71 C76 119.2(2) . . ?
C72 C71 C70 125.0(2) . . ?
C68 C63 C62 120.5(2) . . ?
C64 C63 C62 123.0(2) . . ?
C64 C63 C68 116.5(2) . . ?
N1 C1 C14 126.5(2) . . ?
C2 C1 N1 111.5(2) . . ?
C2 C1 C14 122.0(2) . . ?
C71 C76 C77 121.7(2) . . ?
C75 C76 C71 117.6(2) . . ?
C75 C76 C77 120.8(2) . . ?
C84 C83 N6 119.2(2) . . ?
C84 C83 C88 121.4(2) . . ?
C88 C83 N6 119.4(2) . . ?
C101 C102 C97 121.2(2) . . ?
C83 C84 C85 119.4(2) . . ?
C35 C36 C37 119.3(2) . . ?
C99 C98 C97 121.2(2) . . ?
C23 C24 C25 122.3(2) . . ?
C58 C59 C60 119.5(2) . . ?
C61 C60 C59 120.4(2) . . ?
C129 C128 C127 119.9(2) . . ?
C51 C50 C49 119.2(3) . . ?
C57 C62 C63 121.4(2) . . ?
C61 C62 C57 117.2(2) . . ?
C61 C62 C63 121.3(2) . . ?
C126 C127 C128 120.4(2) . . ?
C82 C77 C76 119.9(2) . . ?
C78 C77 C76 122.8(2) . . ?
C78 C77 C82 117.3(2) . . ?
C5 C4 C3 120.9(2) . . ?
C128 C129 C130 121.9(2) . . ?
C26 C27 C22 122.7(2) . . ?
N2 C21 C22 124.2(2) . . ?
N1 C21 N2 112.3(2) . . ?
N1 C21 C22 123.4(2) . . ?
C95 C94 C93 121.1(2) . . ?
C95 C94 C96B 107.0(5) . . ?
C93 C94 C96B 131.9(5) . . ?
C94 C95 C90 120.7(3) . . ?
C6 C7 C8 122.3(2) . . ?
C117 C122 C121 118.7(3) . . ?
C77 C82 C69 117.3(2) . . ?
C81 C82 C77 120.1(2) . . ?
C81 C82 C69 122.6(2) . . ?
C133 C132 C131 121.3(2) . . ?
C14 C9 C8 120.1(2) . . ?
C10 C9 C8 122.7(2) . . ?
C10 C9 C14 117.2(2) . . ?
C73 C72 C71 121.0(3) . . ?
C83 C88 C87 118.4(3) . . ?
C135 C134 C133 119.8(3) . . ?
C120 C121 C122 120.6(3) . . ?
C85 C86 C87 120.8(3) . . ?
C80 C81 C82 121.1(3) . . ?
C52 C51 C50 120.1(3) . . ?
C9 C14 C1 117.6(2) . . ?
C13 C14 C1 122.0(2) . . ?
C13 C14 C9 120.5(2) . . ?
C19 C20 C15 119.8(3) . . ?
C66 C67 C68 120.0(3) . . ?
C132 C133 C134 120.7(3) . . ?
C121 C120 C119 120.0(3) . . ?
C78 C79 C80 120.9(3) . . ?
C51 C52 C53 120.5(3) . . ?
C7 C6 C5 119.5(2) . . ?
C64 C65 C66 121.4(3) . . ?
C52 C53 C54 120.1(3) . . ?
C86 C87 C88 120.2(3) . . ?
C4 C5 C6 120.7(3) . . ?
C72 C73 C74 120.4(3) . . ?
C81 C80 C79 119.3(3) . . ?
C13 C12 C11 120.4(3) . . ?
C113 C112 C116 122.3(2) . . ?
C111 C112 C116 118.5(2) . . ?
C111 C112 C113 119.0(2) . . ?
C46 C41 C38 121.5(2) . . ?
C42 C41 C38 119.2(2) . . ?
C42 C41 C46 119.2(2) . . ?
C50 C49 N4 117.6(2) . . ?
C54 C49 N4 121.0(2) . . ?
C54 C49 C50 121.3(2) . . ?
C30 C29 C25 121.7(2) . . ?
C34 C29 C30 118.3(2) . . ?
C34 C29 C25 119.9(2) . . ?
C32 C31 C30 119.5(2) . . ?
C91 C92 C93 119.4(2) . . ?
C91 C92 C96A 116.9(2) . . ?
C93 C92 C96A 123.5(2) . . ?
C43 C44 C48 117.0(2) . . ?
C43 C44 C45 118.3(2) . . ?
C45 C44 C48 124.6(2) . . ?
C92 C91 C90 121.8(2) . . ?
C44 C45 C46 121.9(2) . . ?
C40 C39 C38 121.6(2) . . ?
C36 C37 C38 120.3(2) . . ?
C59 C58 C57 121.2(2) . . ?
C95 C90 C89 116.9(2) . . ?
C91 C90 C95 118.1(2) . . ?
C91 C90 C89 125.0(2) . . ?
C134 C135 C136 120.4(2) . . ?
C63 C68 C55 116.9(2) . . ?
C67 C68 C55 121.4(2) . . ?
C67 C68 C63 121.6(2) . . ?
C24 C23 C22 119.3(2) . . ?
C127 C126 C125 120.5(2) . . ?
N6 C70 C71 132.3(2) . . ?
C69 C70 N6 105.0(2) . . ?
C69 C70 C71 122.7(2) . . ?
C94 C93 C97 118.6(2) . . ?
C94 C93 C92 118.9(2) . . ?
C92 C93 C97 122.5(2) . . ?
N5 C69 C82 126.1(2) . . ?
C70 C69 N5 111.4(2) . . ?
C70 C69 C82 122.5(2) . . ?
C49 C54 C53 118.7(3) . . ?
N6 C89 C90 125.7(2) . . ?
N5 C89 N6 112.0(2) . . ?
N5 C89 C90 122.2(2) . . ?
C120 C119 C118 120.2(3) . . ?
C79 C78 C77 121.3(3) . . ?
C15 C16 C17 118.6(3) . . ?
C74 C75 C76 122.4(3) . . ?
C60 C61 C62 122.1(2) . . ?
C65 C64 C63 121.3(3) . . ?
C86 C85 C84 119.7(3) . . ?
C18 C17 C16 119.5(3) . . ?
C75 C74 C73 119.5(3) . . ?
C67 C66 C65 119.2(3) . . ?
C19 C18 C17 121.3(3) . . ?
C11 C10 C9 121.7(3) . . ?
C18 C19 C20 119.5(3) . . ?
C12 C13 C14 119.6(3) . . ?
C10 C11 C12 120.5(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.517 0.000 558.2 157.3 ?
2 0.273 0.148 0.268 41.7 0.7 ?
3 0.225 0.615 0.243 10.6 0.0 ?
4 0.444 0.422 0.889 7.1 0.0 ?
5 0.490 0.264 0.501 14.5 2.1 ?
6 0.510 0.736 0.499 14.5 2.1 ?
7 0.556 0.578 0.111 7.1 0.0 ?
8 0.727 0.852 0.732 41.7 0.7 ?
9 0.775 0.385 0.757 10.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/toluene'
