# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_yohan4
_database_code_depnum_ccdc_archive 'CCDC 1935569'
loop_
_audit_author_name
_audit_author_address
'Thierry Maris'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H49 N5 O10 S2, 2(C H Cl3)'
_chemical_formula_sum            'C57 H51 Cl6 N5 O10 S2'
_chemical_formula_weight         1242.84
_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 0.0139 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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                   15.4323(7)
_cell_length_b                   18.1725(9)
_cell_length_c                   21.3004(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.768(2)
_cell_angle_gamma                90
_cell_volume                     5952.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.657
_cell_measurement_theta_min      3.276
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1259 before and 0.0904 after correction. The Ratio of minimum to maximum transmission is 0.7792. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.765
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5523
_reflns_number_total             6837
_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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.075
_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)+(0.0707P)²+3.6091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl2A \\sim Cl3A \\sim C1A \\sim Cl1B \\sim Cl3B \\sim Cl2B \\sim
C1B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{Cl1A, Cl3A, Cl2A, C1A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl1B, Cl3B, Cl2B, C1B}
4. Others
 Sof(Cl1B)=Sof(Cl3B)=Sof(Cl2B)=Sof(C1B)=Sof(H1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C1A)=Sof(H1A)=FVAR(1)
 Fixed Sof: H29A(0.5) H29B(0.5) H29C(0.5)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C27(H27A,H27B)
5.c Me refined with riding coordinates:
 C29(H29A,H29B,H29C)
5.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C18(H18),
  C19(H19), C20(H20), C21(H21), C22(H22)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.61813(3) 0.20541(2) 0.44450(2) 0.03876(13) Uani 1 1 d . . . . .
O1 O 0.44889(9) 0.21127(8) 0.47248(7) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.87572(9) 0.06119(8) 0.43958(6) 0.0536(4) Uani 1 1 d . . . . .
O3 O 0.87941(8) 0.10794(7) 0.53743(6) 0.0436(3) Uani 1 1 d . . . . .
O4 O 0.61263(9) -0.00170(7) 0.56576(6) 0.0459(3) Uani 1 1 d . . . . .
O5 O 0.75460(8) -0.01019(7) 0.55006(6) 0.0447(3) Uani 1 1 d . . . . .
N1 N 1.000000 0.44865(12) 0.250000 0.0427(5) Uani 1 2 d S T P . .
N2 N 0.78751(9) 0.22253(8) 0.41115(6) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.52448(9) 0.11426(9) 0.51438(7) 0.0406(3) Uani 1 1 d . . . . .
H3 H 0.520593 0.073020 0.535620 0.049 Uiso 1 1 calc R . . . .
C1 C 1.000000 0.67994(19) 0.250000 0.0778(11) Uani 1 2 d S T P . .
C2 C 0.98043(18) 0.64080(13) 0.30306(11) 0.0647(6) Uani 1 1 d . . . . .
H2 H 0.966362 0.666741 0.339576 0.078 Uiso 1 1 calc R . . . .
C3 C 0.98108(14) 0.56527(11) 0.30358(9) 0.0478(4) Uani 1 1 d . . . . .
H3A H 0.968603 0.539472 0.340559 0.057 Uiso 1 1 calc R . . . .
C4 C 1.000000 0.52625(14) 0.250000 0.0429(6) Uani 1 2 d S T P . .
C5 C 0.94110(12) 0.40851(10) 0.28461(8) 0.0393(4) Uani 1 1 d . . . . .
C6 C 0.97014(11) 0.34576(10) 0.31772(8) 0.0385(4) Uani 1 1 d . . . . .
H6 H 1.029034 0.330693 0.317258 0.046 Uiso 1 1 calc R . . . .
C7 C 0.91391(11) 0.30560(10) 0.35103(8) 0.0375(4) Uani 1 1 d . . . . .
H7 H 0.934313 0.263177 0.373759 0.045 Uiso 1 1 calc R . . . .
C8 C 0.82669(11) 0.32688(10) 0.35166(7) 0.0377(4) Uani 1 1 d . . . . .
C9 C 0.79844(12) 0.39000(10) 0.31931(8) 0.0409(4) Uani 1 1 d . . . . .
H9 H 0.739680 0.405293 0.320120 0.049 Uiso 1 1 calc R . . . .
C10 C 0.85484(12) 0.43098(10) 0.28584(8) 0.0422(4) Uani 1 1 d . . . . .
H10 H 0.834854 0.474061 0.263895 0.051 Uiso 1 1 calc R . . . .
C11 C 0.76564(11) 0.28362(10) 0.38503(8) 0.0383(4) Uani 1 1 d . . . . .
H11 H 0.708101 0.301373 0.387378 0.046 Uiso 1 1 calc R . . . .
C12 C 0.72828(11) 0.18170(10) 0.44193(8) 0.0367(4) Uani 1 1 d . . . . .
C13 C 0.74934(11) 0.11944(10) 0.47481(7) 0.0365(4) Uani 1 1 d . . . . .
C14 C 0.67711(11) 0.08828(10) 0.50368(7) 0.0368(4) Uani 1 1 d . . . . .
C15 C 0.60269(11) 0.12954(10) 0.49047(7) 0.0374(4) Uani 1 1 d . . . . .
C16 C 0.45251(11) 0.15810(11) 0.50769(8) 0.0438(4) Uani 1 1 d . . . . .
C17 C 0.38130(11) 0.13841(12) 0.54784(8) 0.0447(4) Uani 1 1 d . . . . .
C18 C 0.37777(12) 0.07183(12) 0.57980(8) 0.0458(4) Uani 1 1 d . . . . .
H18 H 0.421257 0.035543 0.575697 0.055 Uiso 1 1 calc R . . . .
C19 C 0.31063(13) 0.05864(14) 0.61761(9) 0.0552(5) Uani 1 1 d . . . . .
H19 H 0.307869 0.013057 0.639187 0.066 Uiso 1 1 calc R . . . .
C20 C 0.24855(16) 0.11075(16) 0.62399(12) 0.0725(7) Uani 1 1 d . . . . .
H20 H 0.202943 0.101283 0.650221 0.087 Uiso 1 1 calc R . . . .
C21 C 0.25118(17) 0.17705(18) 0.59283(13) 0.0799(8) Uani 1 1 d . . . . .
H21 H 0.207697 0.213138 0.597685 0.096 Uiso 1 1 calc R . . . .
C22 C 0.31797(14) 0.19101(14) 0.55409(11) 0.0609(6) Uani 1 1 d . . . . .
H22 H 0.319856 0.236426 0.532158 0.073 Uiso 1 1 calc R . . . .
C23 C 0.84086(11) 0.09159(10) 0.48071(8) 0.0400(4) Uani 1 1 d . . . . .
C24 C 0.96915(13) 0.08401(15) 0.54978(11) 0.0624(6) Uani 1 1 d . . . . .
H24A H 1.006693 0.109172 0.520977 0.075 Uiso 1 1 calc R . . . .
H24B H 0.973685 0.030242 0.543341 0.075 Uiso 1 1 calc R . . . .
C25 C 0.9962(2) 0.1030(2) 0.61539(17) 0.1164(15) Uani 1 1 d . . . . .
H25A H 0.994339 0.156596 0.620584 0.175 Uiso 1 1 calc GR . . . .
H25B H 1.055517 0.085397 0.626232 0.175 Uiso 1 1 calc GR . . . .
H25C H 0.956641 0.079880 0.643217 0.175 Uiso 1 1 calc GR . . . .
C26 C 0.67701(12) 0.02203(10) 0.54265(8) 0.0400(4) Uani 1 1 d . . . . .
C27 C 0.76113(15) -0.07625(12) 0.58879(9) 0.0532(5) Uani 1 1 d . . . . .
H27A H 0.717665 -0.113182 0.572672 0.064 Uiso 1 1 calc R . . . .
H27B H 0.750881 -0.064378 0.632925 0.064 Uiso 1 1 calc R . . . .
C28 C 0.8513(2) -0.10521(17) 0.58508(15) 0.0840(9) Uani 1 1 d . . . . .
H28A H 0.860372 -0.116834 0.541178 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.859101 -0.149853 0.610746 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.893527 -0.067932 0.600891 0.126 Uiso 1 1 calc GR . . . .
C29 C 1.000000 0.7639(2) 0.250000 0.147(3) Uani 1 2 d S T P . .
H29A H 1.015148 0.781871 0.208936 0.221 Uiso 0.5 1 calc R . . A -1
H29B H 0.942077 0.781871 0.258028 0.221 Uiso 0.5 1 calc R . . A -1
H29C H 1.042775 0.781871 0.283036 0.221 Uiso 0.5 1 calc R . . A -1
Cl1A Cl 0.7394(2) 0.12373(11) 0.26825(8) 0.0770(6) Uani 0.503(4) 1 d D U . B 1
Cl2A Cl 0.9192(2) 0.15999(14) 0.25601(11) 0.1173(13) Uani 0.503(4) 1 d D U . B
1
Cl3A Cl 0.8669(3) 0.01086(19) 0.2685(2) 0.0809(9) Uani 0.503(4) 1 d D U . B 1
C1A C 0.8466(5) 0.1024(4) 0.2908(4) 0.0676(19) Uani 0.503(4) 1 d D U . B 1
H1A H 0.856712 0.106713 0.337603 0.081 Uiso 0.503(4) 1 calc R . . B 1
Cl1B Cl 0.70300(13) 0.12206(11) 0.28696(13) 0.0737(6) Uani 0.497(4) 1 d D U . B
2
Cl3B Cl 0.8569(3) 0.03705(19) 0.26616(16) 0.0734(8) Uani 0.497(4) 1 d D U . B 2
Cl2B Cl 0.8437(2) 0.19303(10) 0.23532(8) 0.1005(10) Uani 0.497(4) 1 d D U . B 2
C1B C 0.8156(5) 0.1244(4) 0.2874(4) 0.0679(19) Uani 0.497(4) 1 d D U . B 2
H1B H 0.840828 0.137263 0.330819 0.081 Uiso 0.497(4) 1 calc R . . B 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 C12 1.7588(17) . ?
S1 C15 1.7191(17) . ?
O1 C16 1.222(2) . ?
O2 C23 1.200(2) . ?
O3 C23 1.335(2) . ?
O3 C24 1.455(2) . ?
O4 C26 1.223(2) . ?
O5 C26 1.330(2) . ?
O5 C27 1.455(2) . ?
N1 C4 1.410(3) . ?
N1 C5 1.4187(19) 2_755 ?
N1 C5 1.4188(19) . ?
N2 C11 1.275(2) . ?
N2 C12 1.384(2) . ?
N3 H3 0.8800 . ?
N3 C15 1.377(2) . ?
N3 C16 1.365(2) . ?
C1 C2 1.390(3) . ?
C1 C2 1.390(3) 2_755 ?
C1 C29 1.526(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.395(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.395(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(2) . ?
C8 C9 1.390(3) . ?
C8 C11 1.457(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.356(2) . ?
C13 C14 1.434(2) . ?
C13 C23 1.496(2) . ?
C14 C15 1.381(2) . ?
C14 C26 1.462(2) . ?
C16 C17 1.491(2) . ?
C17 C18 1.392(3) . ?
C17 C22 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(3) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.466(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.496(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1A C1A 1.729(8) . ?
Cl2A C1A 1.742(7) . ?
Cl3A C1A 1.765(7) . ?
C1A H1A 1.0000 . ?
Cl1B C1B 1.738(7) . ?
Cl3B C1B 1.783(8) . ?
Cl2B C1B 1.747(8) . ?
C1B H1B 1.0000 . ?

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
C15 S1 C12 90.07(8) . . ?
C23 O3 C24 116.30(14) . . ?
C26 O5 C27 116.71(15) . . ?
C4 N1 C5 120.94(10) . 2_755 ?
C4 N1 C5 120.94(10) . . ?
C5 N1 C5 118.1(2) 2_755 . ?
C11 N2 C12 120.81(15) . . ?
C15 N3 H3 117.5 . . ?
C16 N3 H3 117.5 . . ?
C16 N3 C15 125.07(16) . . ?
C2 C1 C2 118.4(3) . 2_755 ?
C2 C1 C29 120.79(15) . . ?
C2 C1 C29 120.79(15) 2_755 . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 N1 120.55(13) . . ?
C3 C4 N1 120.55(13) 2_755 . ?
C3 C4 C3 118.9(3) . 2_755 ?
C6 C5 N1 119.35(15) . . ?
C10 C5 N1 120.86(16) . . ?
C10 C5 C6 119.79(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.31(16) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.41(17) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C11 121.09(16) . . ?
C9 C8 C7 119.01(15) . . ?
C9 C8 C11 119.90(15) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.92(16) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 120.2 . . ?
C9 C10 C5 119.55(17) . . ?
C9 C10 H10 120.2 . . ?
N2 C11 C8 121.63(16) . . ?
N2 C11 H11 119.2 . . ?
C8 C11 H11 119.2 . . ?
N2 C12 S1 124.16(13) . . ?
C13 C12 S1 112.29(12) . . ?
C13 C12 N2 123.54(15) . . ?
C12 C13 C14 112.92(15) . . ?
C12 C13 C23 120.66(15) . . ?
C14 C13 C23 126.35(16) . . ?
C13 C14 C26 127.31(16) . . ?
C15 C14 C13 111.18(15) . . ?
C15 C14 C26 121.51(15) . . ?
N3 C15 S1 122.67(14) . . ?
N3 C15 C14 123.71(16) . . ?
C14 C15 S1 113.53(12) . . ?
O1 C16 N3 121.41(16) . . ?
O1 C16 C17 122.94(17) . . ?
N3 C16 C17 115.61(16) . . ?
C18 C17 C16 123.37(18) . . ?
C22 C17 C16 116.76(18) . . ?
C22 C17 C18 119.84(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.72(19) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.6(2) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
O2 C23 O3 124.75(17) . . ?
O2 C23 C13 124.87(17) . . ?
O3 C23 C13 110.33(13) . . ?
O3 C24 H24A 110.3 . . ?
O3 C24 H24B 110.3 . . ?
O3 C24 C25 107.02(18) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 O5 123.38(17) . . ?
O4 C26 C14 123.90(17) . . ?
O5 C26 C14 112.71(14) . . ?
O5 C27 H27A 110.5 . . ?
O5 C27 H27B 110.5 . . ?
O5 C27 C28 106.33(18) . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1A C1A Cl2A 112.5(5) . . ?
Cl1A C1A Cl3A 108.9(4) . . ?
Cl1A C1A H1A 109.0 . . ?
Cl2A C1A Cl3A 108.5(4) . . ?
Cl2A C1A H1A 109.0 . . ?
Cl3A C1A H1A 109.0 . . ?
Cl1B C1B Cl3B 110.8(4) . . ?
Cl1B C1B Cl2B 108.3(4) . . ?
Cl1B C1B H1B 108.8 . . ?
Cl3B C1B H1B 108.8 . . ?
Cl2B C1B Cl3B 111.2(4) . . ?
Cl2B C1B H1B 108.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.88 2.03 2.691(2) 131.0 . yes
C3 H3A O4 0.95 2.54 3.441(2) 158.9 7_656 yes
C10 H10 Cl1B 0.95 2.94 3.877(3) 169.0 4_655 yes
C28 H28B Cl2B 0.98 2.80 3.587(3) 138.2 6_556 yes
C1A H1A O2 1.00 2.32 3.252(9) 154.6 . yes
C1B H1B N2 1.00 2.50 3.241(8) 130.8 . yes

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
S1 C12 C13 C14 -0.14(19) . . . . ?
S1 C12 C13 C23 -177.46(13) . . . . ?
O1 C16 C17 C18 168.71(19) . . . . ?
O1 C16 C17 C22 -13.2(3) . . . . ?
N1 C5 C6 C7 -179.31(15) . . . . ?
N1 C5 C10 C9 179.03(15) . . . . ?
N2 C12 C13 C14 178.53(15) . . . . ?
N2 C12 C13 C23 1.2(3) . . . . ?
N3 C16 C17 C18 -13.7(3) . . . . ?
N3 C16 C17 C22 164.39(19) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C1 C2 C3 0.60(17) 2_755 . . . ?
C2 C3 C4 N1 -179.41(17) . . . . ?
C2 C3 C4 C3 0.59(17) . . . 2_755 ?
C4 N1 C5 C6 -139.14(12) . . . . ?
C4 N1 C5 C10 40.91(18) . . . . ?
C5 N1 C4 C3 -145.92(13) . . . 2_755 ?
C5 N1 C4 C3 34.08(13) . . . . ?
C5 N1 C4 C3 34.08(13) 2_755 . . 2_755 ?
C5 N1 C4 C3 -145.92(13) 2_755 . . . ?
C5 N1 C5 C6 40.86(12) 2_755 . . . ?
C5 N1 C5 C10 -139.09(18) 2_755 . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C5 C10 C9 -0.9(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6 C7 C8 C11 177.99(16) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C11 N2 -4.8(3) . . . . ?
C8 C9 C10 C5 0.0(3) . . . . ?
C9 C8 C11 N2 174.58(16) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C11 N2 C12 S1 3.9(2) . . . . ?
C11 N2 C12 C13 -174.57(16) . . . . ?
C11 C8 C9 C10 -178.29(16) . . . . ?
C12 S1 C15 N3 176.95(15) . . . . ?
C12 S1 C15 C14 0.32(14) . . . . ?
C12 N2 C11 C8 -179.13(15) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C12 C13 C14 C26 -179.48(16) . . . . ?
C12 C13 C23 O2 -75.1(3) . . . . ?
C12 C13 C23 O3 102.46(18) . . . . ?
C13 C14 C15 S1 -0.45(19) . . . . ?
C13 C14 C15 N3 -177.04(15) . . . . ?
C13 C14 C26 O4 -179.76(16) . . . . ?
C13 C14 C26 O5 -0.2(2) . . . . ?
C14 C13 C23 O2 108.0(2) . . . . ?
C14 C13 C23 O3 -74.5(2) . . . . ?
C15 S1 C12 N2 -178.75(15) . . . . ?
C15 S1 C12 C13 -0.10(13) . . . . ?
C15 N3 C16 O1 9.3(3) . . . . ?
C15 N3 C16 C17 -168.33(16) . . . . ?
C15 C14 C26 O4 0.4(3) . . . . ?
C15 C14 C26 O5 179.98(15) . . . . ?
C16 N3 C15 S1 -3.6(2) . . . . ?
C16 N3 C15 C14 172.71(17) . . . . ?
C16 C17 C18 C19 178.15(18) . . . . ?
C16 C17 C22 C21 -177.7(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
C23 O3 C24 C25 -176.2(3) . . . . ?
C23 C13 C14 C15 177.52(16) . . . . ?
C23 C13 C14 C26 -2.3(3) . . . . ?
C24 O3 C23 O2 -2.5(3) . . . . ?
C24 O3 C23 C13 179.98(17) . . . . ?
C26 O5 C27 C28 175.13(19) . . . . ?
C26 C14 C15 S1 179.41(13) . . . . ?
C26 C14 C15 N3 2.8(3) . . . . ?
C27 O5 C26 O4 -1.1(3) . . . . ?
C27 O5 C26 C14 179.35(15) . . . . ?
C29 C1 C2 C3 -179.40(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a Mylar cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
