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

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

data_mo_idtphc6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2036683'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;Ecole polytechnique federale de Lausanne
Switzerland
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H86 Cl4 N4 O2 S2'
_chemical_formula_weight         1485.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2204(6)
_cell_length_b                   13.2100(6)
_cell_length_c                   14.2241(7)
_cell_angle_alpha                70.006(2)
_cell_angle_beta                 82.420(3)
_cell_angle_gamma                76.769(2)
_cell_volume                     1925.33(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72288
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         27.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8571
_reflns_number_gt                4677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+2.3502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0055(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8571
_refine_ls_number_parameters     630
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.93900(15) 0.80389(11) 0.63859(11) 0.0891(5) Uani 1 1 d . . . . .
Cl2 Cl 0.84292(13) 0.97907(10) 0.46265(10) 0.0701(4) Uani 1 1 d . . . . .
C51 C 0.8385(6) 0.9291(4) 0.5928(4) 0.0859(19) Uani 1 1 d . . . . .
H51A H 0.753941 0.919844 0.618735 0.103 Uiso 1 1 calc R U . . .
H51B H 0.859524 0.983599 0.617966 0.103 Uiso 1 1 calc R U . . .
S1 S 0.41381(9) 0.76936(7) 0.77933(6) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.3580(3) 0.7019(2) 0.97251(19) 0.0495(7) Uani 1 1 d . . . . .
N1 N 0.4130(4) 0.2821(3) 0.8533(3) 0.0711(13) Uani 1 1 d . . . . .
N2 N 0.3142(4) 0.1464(3) 1.1633(3) 0.0624(11) Uani 1 1 d . . . . .
C1 C 0.4797(3) 0.7851(2) 0.4940(2) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.4934(3) 0.9009(2) 0.4877(2) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.4754(3) 0.9152(2) 0.5826(2) 0.0248(7) Uani 1 1 d . . . . .
C4 C 0.4477(3) 0.8137(2) 0.6543(2) 0.0268(7) Uani 1 1 d . . . . .
C5 C 0.4500(3) 0.7377(2) 0.6069(2) 0.0269(7) Uani 1 1 d . . . . .
C6 C 0.4821(3) 1.0136(2) 0.5963(2) 0.0263(7) Uani 1 1 d . . . . .
H6 H 0.472(3) 1.023(3) 0.661(3) 0.038(10) Uiso 1 1 d . . . . .
C7 C 0.4263(3) 0.6383(3) 0.6755(2) 0.0289(7) Uani 1 1 d . . . . .
H7 H 0.424(3) 0.575(3) 0.662(3) 0.044(11) Uiso 1 1 d . . . . .
C8 C 0.4032(3) 0.6413(3) 0.7740(2) 0.0283(7) Uani 1 1 d . . . . .
C9 C 0.3797(3) 0.5463(3) 0.8545(3) 0.0308(7) Uani 1 1 d . . . . .
H9 H 0.379(3) 0.484(3) 0.828(2) 0.029(9) Uiso 1 1 d . . . . .
C10 C 0.3561(3) 0.5261(3) 0.9554(2) 0.0297(7) Uani 1 1 d . . . . .
C11 C 0.3357(3) 0.4221(3) 1.0317(2) 0.0315(8) Uani 1 1 d . . . . .
C12 C 0.3049(3) 0.4438(3) 1.1287(3) 0.0336(8) Uani 1 1 d . . . . .
C13 C 0.2727(4) 0.3783(3) 1.2249(3) 0.0411(9) Uani 1 1 d . . . . .
H13 H 0.264(4) 0.304(3) 1.235(3) 0.044(11) Uiso 1 1 d . . . . .
C14 C 0.2531(4) 0.4230(4) 1.3016(3) 0.0474(10) Uani 1 1 d . . . . .
H14 H 0.229(4) 0.374(3) 1.369(3) 0.053(12) Uiso 1 1 d . . . . .
C15 C 0.2653(4) 0.5289(4) 1.2874(3) 0.0465(10) Uani 1 1 d . . . . .
H15 H 0.253(4) 0.556(3) 1.343(3) 0.052(12) Uiso 1 1 d . . . . .
C16 C 0.2962(4) 0.5954(4) 1.1925(3) 0.0439(9) Uani 1 1 d . . . . .
H16 H 0.309(4) 0.665(4) 1.179(3) 0.053(12) Uiso 1 1 d . . . . .
C17 C 0.3139(3) 0.5517(3) 1.1149(3) 0.0348(8) Uani 1 1 d . . . . .
C18 C 0.3451(3) 0.6068(3) 1.0087(3) 0.0355(8) Uani 1 1 d . . . . .
C19 C 0.3472(4) 0.3222(3) 1.0197(3) 0.0374(8) Uani 1 1 d . . . . .
C20 C 0.3842(4) 0.3015(3) 0.9264(3) 0.0463(10) Uani 1 1 d . . . . .
C21 C 0.3287(4) 0.2253(3) 1.1009(3) 0.0445(10) Uani 1 1 d . . . . .
C22 C 0.5977(3) 0.7148(3) 0.4640(2) 0.0280(7) Uani 1 1 d . . . . .
C23 C 0.5934(4) 0.6104(3) 0.4640(3) 0.0351(8) Uani 1 1 d . . . . .
H23 H 0.512(3) 0.589(3) 0.481(3) 0.035(10) Uiso 1 1 d . . . . .
C24 C 0.6972(4) 0.5413(3) 0.4420(3) 0.0372(8) Uani 1 1 d . . . . .
H24 H 0.698(4) 0.472(4) 0.442(3) 0.062(13) Uiso 1 1 d . . . . .
C25 C 0.8107(3) 0.5736(3) 0.4173(3) 0.0349(8) Uani 1 1 d . . . . .
C26 C 0.8138(4) 0.6778(3) 0.4167(3) 0.0378(8) Uani 1 1 d . . . . .
H26 H 0.891(4) 0.705(3) 0.398(3) 0.043(11) Uiso 1 1 d . . . . .
C27 C 0.7101(3) 0.7480(3) 0.4400(3) 0.0334(8) Uani 1 1 d . . . . .
H27 H 0.720(3) 0.819(3) 0.441(3) 0.042(11) Uiso 1 1 d . . . . .
C28 C 0.9214(4) 0.4983(3) 0.3894(3) 0.0435(9) Uani 1 1 d . . . . .
H28A H 0.996(4) 0.521(3) 0.393(3) 0.050(12) Uiso 1 1 d . . . . .
H28B H 0.926(4) 0.421(4) 0.435(3) 0.058(13) Uiso 1 1 d . . . . .
C29 C 0.9219(4) 0.4968(4) 0.2821(3) 0.0468(10) Uani 1 1 d . . . . .
H29A H 0.844(4) 0.474(3) 0.275(3) 0.058(13) Uiso 1 1 d . . . . .
H29B H 0.989(4) 0.438(4) 0.274(3) 0.056(12) Uiso 1 1 d . . . . .
C30 C 0.9365(5) 0.6055(4) 0.2028(3) 0.0518(11) Uani 1 1 d . . . . .
H30A H 0.858(5) 0.663(4) 0.209(3) 0.072(15) Uiso 1 1 d . . . . .
H30B H 1.006(5) 0.635(4) 0.214(4) 0.073(15) Uiso 1 1 d . . . . .
C31 C 0.9614(5) 0.5997(4) 0.0968(3) 0.0588(12) Uani 1 1 d . . . . .
H31A H 1.035(5) 0.537(4) 0.098(3) 0.068(14) Uiso 1 1 d . . . . .
H31B H 0.894(5) 0.574(4) 0.079(4) 0.075(16) Uiso 1 1 d . . . . .
C32 C 0.9817(7) 0.7066(5) 0.0189(4) 0.0728(15) Uani 1 1 d . . . . .
H32A H 1.048(5) 0.738(4) 0.036(4) 0.071(16) Uiso 1 1 d . . . . .
H32B H 0.900(5) 0.758(4) 0.021(4) 0.076(16) Uiso 1 1 d . . . . .
C33 C 1.0140(7) 0.6979(7) -0.0858(4) 0.0822(18) Uani 1 1 d . . . . .
H33A H 1.032(6) 0.764(5) -0.133(5) 0.10(2) Uiso 1 1 d . . . . .
H33B H 1.090(7) 0.636(6) -0.086(5) 0.12(2) Uiso 1 1 d . . . . .
H33C H 0.948(7) 0.671(5) -0.108(5) 0.12(3) Uiso 1 1 d . . . . .
C34 C 0.3758(3) 0.7944(2) 0.4300(2) 0.0281(7) Uani 1 1 d . . . . .
C35 C 0.3977(4) 0.8214(3) 0.3265(3) 0.0347(8) Uani 1 1 d . . . . .
H35 H 0.481(4) 0.830(3) 0.297(3) 0.037(10) Uiso 1 1 d . . . . .
C36 C 0.3048(4) 0.8383(3) 0.2645(3) 0.0402(9) Uani 1 1 d . . . . .
H36 H 0.322(3) 0.860(3) 0.196(3) 0.038(10) Uiso 1 1 d . . . . .
C37 C 0.1861(4) 0.8268(3) 0.3037(3) 0.0389(8) Uani 1 1 d . . . . .
C38 C 0.1646(4) 0.7976(3) 0.4074(3) 0.0393(9) Uani 1 1 d . . . . .
H38 H 0.081(4) 0.785(3) 0.436(3) 0.050(12) Uiso 1 1 d . . . . .
C39 C 0.2576(3) 0.7824(3) 0.4696(3) 0.0332(8) Uani 1 1 d . . . . .
H39 H 0.237(3) 0.765(3) 0.543(3) 0.032(9) Uiso 1 1 d . . . . .
C40 C 0.0856(4) 0.8488(4) 0.2346(3) 0.0600(12) Uani 1 1 d D U . . .
H40C H 0.121467 0.871436 0.165015 0.072 Uiso 0.327(6) 1 calc R U P A 2
H40D H 0.059978 0.778323 0.246472 0.072 Uiso 0.327(6) 1 calc R U P A 2
H40A H 0.022636 0.805029 0.270006 0.072 Uiso 0.673(6) 1 calc R U P A 1
H40B H 0.119932 0.825906 0.175621 0.072 Uiso 0.673(6) 1 calc R U P A 1
C41 C 0.0232(7) 0.9768(5) 0.1983(5) 0.0606(19) Uani 0.673(6) 1 d D U P A 1
H41A H -0.009807 0.998604 0.258092 0.073 Uiso 0.673(6) 1 calc R U P A 1
H41B H 0.087486 1.019494 0.164273 0.073 Uiso 0.673(6) 1 calc R U P A 1
C42 C -0.0821(7) 1.0088(6) 0.1260(6) 0.088(2) Uani 0.673(6) 1 d D U P A 1
H42A H -0.104151 1.089904 0.098595 0.106 Uiso 0.673(6) 1 calc R U P A 1
H42B H -0.051259 0.981111 0.069007 0.106 Uiso 0.673(6) 1 calc R U P A 1
C43 C -0.1966(8) 0.9652(9) 0.1735(7) 0.095(3) Uani 0.673(6) 1 d D U P A 1
H43A H -0.214536 0.983197 0.236627 0.114 Uiso 0.673(6) 1 calc R U P A 1
H43B H -0.171169 0.884191 0.193606 0.114 Uiso 0.673(6) 1 calc R U P A 1
C44 C -0.3232(7) 0.9921(7) 0.1274(5) 0.072(2) Uani 0.673(6) 1 d D U P A 1
H44A H -0.369436 0.933416 0.164234 0.086 Uiso 0.673(6) 1 calc R U P A 1
H44B H -0.371170 1.062093 0.134948 0.086 Uiso 0.673(6) 1 calc R U P A 1
C45 C -0.3078(10) 1.0017(10) 0.0185(6) 0.103(3) Uani 0.673(6) 1 d D U P A 1
H45A H -0.260112 1.058452 -0.017687 0.154 Uiso 0.673(6) 1 calc R U P A 1
H45B H -0.388654 1.021876 -0.009150 0.154 Uiso 0.673(6) 1 calc R U P A 1
H45C H -0.264696 0.931135 0.011299 0.154 Uiso 0.673(6) 1 calc R U P A 1
C46 C -0.0234(10) 0.9293(12) 0.2405(12) 0.068(3) Uani 0.327(6) 1 d D U P A 2
H46A H -0.006478 1.004643 0.212966 0.082 Uiso 0.327(6) 1 calc R U P A 2
H46B H -0.057157 0.916341 0.310603 0.082 Uiso 0.327(6) 1 calc R U P A 2
C47 C -0.1116(13) 0.9118(10) 0.1763(11) 0.062(3) Uani 0.327(6) 1 d D U P A 2
H47A H -0.069190 0.904708 0.112601 0.074 Uiso 0.327(6) 1 calc R U P A 2
H47B H -0.144801 0.844641 0.212629 0.074 Uiso 0.327(6) 1 calc R U P A 2
C48 C -0.2146(14) 1.0141(12) 0.1563(13) 0.084(4) Uani 0.327(6) 1 d D U P A 2
H48A H -0.182289 1.080265 0.149260 0.101 Uiso 0.327(6) 1 calc R U P A 2
H48B H -0.279357 1.004962 0.211274 0.101 Uiso 0.327(6) 1 calc R U P A 2
C49 C -0.2655(12) 1.0234(11) 0.0556(10) 0.063(3) Uani 0.327(6) 1 d D U P A 2
H49A H -0.268966 1.098014 0.006371 0.076 Uiso 0.327(6) 1 calc R U P A 2
H49B H -0.214918 0.968825 0.025811 0.076 Uiso 0.327(6) 1 calc R U P A 2
C50 C -0.3955(13) 0.9989(15) 0.0896(15) 0.082(5) Uani 0.327(6) 1 d D U P A 2
H50A H -0.390365 0.919226 0.117308 0.123 Uiso 0.327(6) 1 calc R U P A 2
H50B H -0.447115 1.029194 0.032091 0.123 Uiso 0.327(6) 1 calc R U P A 2
H50C H -0.431425 1.032645 0.141095 0.123 Uiso 0.327(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C51 1.742(5) . ?
Cl2 C51 1.738(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
S1 C4 1.692(3) . ?
S1 C8 1.750(3) . ?
O1 C18 1.219(4) . ?
N1 C20 1.143(5) . ?
N2 C21 1.144(5) . ?
C1 C34 1.530(5) . ?
C1 C5 1.532(4) . ?
C1 C22 1.536(5) . ?
C1 C2 1.543(4) . ?
C2 C6 1.382(4) 2_676 ?
C2 C3 1.408(4) . ?
C3 C6 1.399(4) . ?
C3 C4 1.452(4) . ?
C4 C5 1.382(4) . ?
C5 C7 1.401(4) . ?
C6 H6 0.96(4) . ?
C7 C8 1.405(5) . ?
C7 H7 0.93(4) . ?
C8 C9 1.429(4) . ?
C9 C10 1.368(5) . ?
C9 H9 1.02(3) . ?
C10 C11 1.476(4) . ?
C10 C18 1.481(5) . ?
C11 C19 1.363(5) . ?
C11 C12 1.486(5) . ?
C12 C17 1.396(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.97(4) . ?
C14 C15 1.379(6) . ?
C14 H14 0.99(4) . ?
C15 C16 1.386(5) . ?
C15 H15 0.96(4) . ?
C16 C17 1.383(5) . ?
C16 H16 0.92(4) . ?
C17 C18 1.470(5) . ?
C19 C20 1.435(6) . ?
C19 C21 1.436(5) . ?
C22 C23 1.391(5) . ?
C22 C27 1.392(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.99(4) . ?
C24 C25 1.398(5) . ?
C24 H24 0.92(4) . ?
C25 C26 1.382(5) . ?
C25 C28 1.505(5) . ?
C26 C27 1.391(5) . ?
C26 H26 0.99(4) . ?
C27 H27 0.98(4) . ?
C28 C29 1.532(6) . ?
C28 H28A 0.96(4) . ?
C28 H28B 1.00(4) . ?
C29 C30 1.521(6) . ?
C29 H29A 1.01(5) . ?
C29 H29B 0.98(5) . ?
C30 C31 1.520(6) . ?
C30 H30A 1.04(5) . ?
C30 H30B 1.00(5) . ?
C31 C32 1.512(8) . ?
C31 H31A 1.02(5) . ?
C31 H31B 0.99(5) . ?
C32 C33 1.523(8) . ?
C32 H32A 1.02(5) . ?
C32 H32B 1.01(5) . ?
C33 H33A 0.95(6) . ?
C33 H33B 1.04(7) . ?
C33 H33C 1.01(7) . ?
C34 C39 1.393(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.384(5) . ?
C35 H35 0.98(4) . ?
C36 C37 1.395(6) . ?
C36 H36 0.93(4) . ?
C37 C38 1.395(5) . ?
C37 C40 1.506(6) . ?
C38 C39 1.392(5) . ?
C38 H38 0.99(4) . ?
C39 H39 1.00(4) . ?
C40 C46 1.439(9) . ?
C40 C41 1.603(7) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.558(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.510(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.558(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.500(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.535(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.534(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.568(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.546(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C51 Cl1 112.7(3) . . ?
Cl2 C51 H51A 109.1 . . ?
Cl1 C51 H51A 109.1 . . ?
Cl2 C51 H51B 109.1 . . ?
Cl1 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C4 S1 C8 90.54(15) . . ?
C34 C1 C5 113.6(3) . . ?
C34 C1 C22 110.0(3) . . ?
C5 C1 C22 109.4(3) . . ?
C34 C1 C2 109.8(3) . . ?
C5 C1 C2 99.7(2) . . ?
C22 C1 C2 114.1(3) . . ?
C6 C2 C3 119.9(3) 2_676 . ?
C6 C2 C1 128.4(3) 2_676 . ?
C3 C2 C1 111.6(3) . . ?
C6 C3 C2 122.5(3) . . ?
C6 C3 C4 130.4(3) . . ?
C2 C3 C4 107.1(3) . . ?
C5 C4 C3 110.5(3) . . ?
C5 C4 S1 114.6(2) . . ?
C3 C4 S1 134.9(3) . . ?
C4 C5 C7 111.2(3) . . ?
C4 C5 C1 111.1(3) . . ?
C7 C5 C1 137.7(3) . . ?
C2 C6 C3 117.6(3) 2_676 . ?
C2 C6 H6 120(2) 2_676 . ?
C3 C6 H6 122(2) . . ?
C5 C7 C8 112.7(3) . . ?
C5 C7 H7 128(2) . . ?
C8 C7 H7 120(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 S1 110.8(2) . . ?
C9 C8 S1 128.5(3) . . ?
C10 C9 C8 132.8(3) . . ?
C10 C9 H9 116.7(19) . . ?
C8 C9 H9 110.4(18) . . ?
C9 C10 C11 127.5(3) . . ?
C9 C10 C18 125.7(3) . . ?
C11 C10 C18 106.8(3) . . ?
C19 C11 C10 128.1(3) . . ?
C19 C11 C12 124.8(3) . . ?
C10 C11 C12 107.0(3) . . ?
C17 C12 C13 118.3(3) . . ?
C17 C12 C11 109.1(3) . . ?
C13 C12 C11 132.7(3) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 123(2) . . ?
C12 C13 H13 119(2) . . ?
C15 C14 C13 122.8(4) . . ?
C15 C14 H14 121(2) . . ?
C13 C14 H14 116(2) . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120(2) . . ?
C16 C15 H15 120(3) . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 H16 119(3) . . ?
C15 C16 H16 123(3) . . ?
C16 C17 C12 123.0(3) . . ?
C16 C17 C18 127.5(3) . . ?
C12 C17 C18 109.5(3) . . ?
O1 C18 C17 125.4(3) . . ?
O1 C18 C10 127.2(3) . . ?
C17 C18 C10 107.4(3) . . ?
C11 C19 C20 123.8(3) . . ?
C11 C19 C21 123.1(3) . . ?
C20 C19 C21 113.0(3) . . ?
N1 C20 C19 178.0(4) . . ?
N2 C21 C19 177.7(5) . . ?
C23 C22 C27 117.9(3) . . ?
C23 C22 C1 118.3(3) . . ?
C27 C22 C1 123.7(3) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 123(2) . . ?
C22 C23 H23 116(2) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 124(3) . . ?
C25 C24 H24 115(3) . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 C28 122.8(4) . . ?
C24 C25 C28 120.4(3) . . ?
C25 C26 C27 122.4(4) . . ?
C25 C26 H26 120(2) . . ?
C27 C26 H26 118(2) . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27 118(2) . . ?
C22 C27 H27 122(2) . . ?
C25 C28 C29 112.9(3) . . ?
C25 C28 H28A 111(2) . . ?
C29 C28 H28A 106(2) . . ?
C25 C28 H28B 111(2) . . ?
C29 C28 H28B 107(2) . . ?
H28A C28 H28B 108(3) . . ?
C30 C29 C28 113.3(4) . . ?
C30 C29 H29A 111(2) . . ?
C28 C29 H29A 109(2) . . ?
C30 C29 H29B 110(2) . . ?
C28 C29 H29B 107(3) . . ?
H29A C29 H29B 106(3) . . ?
C31 C30 C29 114.0(4) . . ?
C31 C30 H30A 112(3) . . ?
C29 C30 H30A 107(3) . . ?
C31 C30 H30B 105(3) . . ?
C29 C30 H30B 113(3) . . ?
H30A C30 H30B 105(4) . . ?
C32 C31 C30 113.8(4) . . ?
C32 C31 H31A 111(3) . . ?
C30 C31 H31A 107(3) . . ?
C32 C31 H31B 111(3) . . ?
C30 C31 H31B 110(3) . . ?
H31A C31 H31B 104(4) . . ?
C31 C32 C33 113.3(5) . . ?
C31 C32 H32A 113(3) . . ?
C33 C32 H32A 108(3) . . ?
C31 C32 H32B 103(3) . . ?
C33 C32 H32B 110(3) . . ?
H32A C32 H32B 109(4) . . ?
C32 C33 H33A 113(4) . . ?
C32 C33 H33B 111(4) . . ?
H33A C33 H33B 107(5) . . ?
C32 C33 H33C 111(4) . . ?
H33A C33 H33C 112(5) . . ?
H33B C33 H33C 102(5) . . ?
C39 C34 C35 117.8(3) . . ?
C39 C34 C1 123.1(3) . . ?
C35 C34 C1 119.0(3) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 120(2) . . ?
C34 C35 H35 119(2) . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119(2) . . ?
C37 C36 H36 120(2) . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C40 122.1(4) . . ?
C36 C37 C40 120.3(4) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 121(2) . . ?
C37 C38 H38 118(2) . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 118(2) . . ?
C34 C39 H39 121(2) . . ?
C46 C40 C37 118.9(6) . . ?
C37 C40 C41 110.7(4) . . ?
C46 C40 H40C 107.6 . . ?
C37 C40 H40C 107.6 . . ?
C46 C40 H40D 107.6 . . ?
C37 C40 H40D 107.6 . . ?
H40C C40 H40D 107.0 . . ?
C37 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 115.0(5) . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 114.6(6) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 128.2(7) . . ?
C42 C43 H43A 105.3 . . ?
C44 C43 H43A 105.3 . . ?
C42 C43 H43B 105.3 . . ?
C44 C43 H43B 105.3 . . ?
H43A C43 H43B 106.0 . . ?
C45 C44 C43 111.2(7) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 C47 103.3(9) . . ?
C40 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C40 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 C47 C46 105.4(8) . . ?
C48 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C47 C48 C49 104.2(9) . . ?
C47 C48 H48A 110.9 . . ?
C49 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
C49 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
C50 C49 C48 102.4(10) . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C1 C2 C6 -58.9(5) . . . 2_676 ?
C5 C1 C2 C6 -178.4(3) . . . 2_676 ?
C22 C1 C2 C6 65.2(5) . . . 2_676 ?
C34 C1 C2 C3 120.0(3) . . . . ?
C5 C1 C2 C3 0.5(4) . . . . ?
C22 C1 C2 C3 -116.0(3) . . . . ?
C6 C2 C3 C6 -0.5(6) 2_676 . . . ?
C1 C2 C3 C6 -179.5(3) . . . . ?
C6 C2 C3 C4 178.1(3) 2_676 . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C6 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C6 C3 C4 S1 -0.4(6) . . . . ?
C2 C3 C4 S1 -178.9(3) . . . . ?
C8 S1 C4 C5 0.9(3) . . . . ?
C8 S1 C4 C3 -179.3(4) . . . . ?
C3 C4 C5 C7 178.6(3) . . . . ?
S1 C4 C5 C7 -1.5(4) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
S1 C4 C5 C1 179.3(2) . . . . ?
C34 C1 C5 C4 -116.6(3) . . . . ?
C22 C1 C5 C4 120.0(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C34 C1 C5 C7 64.5(5) . . . . ?
C22 C1 C5 C7 -58.9(5) . . . . ?
C2 C1 C5 C7 -178.8(4) . . . . ?
C2 C3 C6 C2 0.5(6) . . . 2_676 ?
C4 C3 C6 C2 -177.8(3) . . . 2_676 ?
C4 C5 C7 C8 1.5(4) . . . . ?
C1 C5 C7 C8 -179.6(4) . . . . ?
C5 C7 C8 C9 -178.6(3) . . . . ?
C5 C7 C8 S1 -0.8(4) . . . . ?
C4 S1 C8 C7 0.0(3) . . . . ?
C4 S1 C8 C9 177.5(3) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
S1 C8 C9 C10 1.9(6) . . . . ?
C8 C9 C10 C11 -178.6(4) . . . . ?
C8 C9 C10 C18 2.0(7) . . . . ?
C9 C10 C11 C19 6.8(6) . . . . ?
C18 C10 C11 C19 -173.8(4) . . . . ?
C9 C10 C11 C12 -176.0(3) . . . . ?
C18 C10 C11 C12 3.5(4) . . . . ?
C19 C11 C12 C17 173.6(4) . . . . ?
C10 C11 C12 C17 -3.8(4) . . . . ?
C19 C11 C12 C13 -5.3(6) . . . . ?
C10 C11 C12 C13 177.3(4) . . . . ?
C17 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 C14 177.9(4) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C12 -1.5(6) . . . . ?
C15 C16 C17 C18 179.1(4) . . . . ?
C13 C12 C17 C16 2.1(6) . . . . ?
C11 C12 C17 C16 -177.0(4) . . . . ?
C13 C12 C17 C18 -178.4(3) . . . . ?
C11 C12 C17 C18 2.5(4) . . . . ?
C16 C17 C18 O1 -1.4(7) . . . . ?
C12 C17 C18 O1 179.1(4) . . . . ?
C16 C17 C18 C10 179.2(4) . . . . ?
C12 C17 C18 C10 -0.3(4) . . . . ?
C9 C10 C18 O1 -2.0(6) . . . . ?
C11 C10 C18 O1 178.6(4) . . . . ?
C9 C10 C18 C17 177.4(3) . . . . ?
C11 C10 C18 C17 -2.0(4) . . . . ?
C10 C11 C19 C20 0.7(6) . . . . ?
C12 C11 C19 C20 -176.1(4) . . . . ?
C10 C11 C19 C21 177.8(4) . . . . ?
C12 C11 C19 C21 1.0(6) . . . . ?
C34 C1 C22 C23 -53.9(4) . . . . ?
C5 C1 C22 C23 71.5(4) . . . . ?
C2 C1 C22 C23 -177.8(3) . . . . ?
C34 C1 C22 C27 128.3(3) . . . . ?
C5 C1 C22 C27 -106.3(4) . . . . ?
C2 C1 C22 C27 4.4(4) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C1 C22 C23 C24 -177.2(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C23 C24 C25 C28 -177.4(4) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C28 C25 C26 C27 178.2(4) . . . . ?
C25 C26 C27 C22 -0.7(6) . . . . ?
C23 C22 C27 C26 0.1(5) . . . . ?
C1 C22 C27 C26 177.9(3) . . . . ?
C26 C25 C28 C29 -100.2(5) . . . . ?
C24 C25 C28 C29 77.5(5) . . . . ?
C25 C28 C29 C30 66.8(5) . . . . ?
C28 C29 C30 C31 169.1(4) . . . . ?
C29 C30 C31 C32 -177.3(5) . . . . ?
C30 C31 C32 C33 176.6(5) . . . . ?
C5 C1 C34 C39 12.3(4) . . . . ?
C22 C1 C34 C39 135.3(3) . . . . ?
C2 C1 C34 C39 -98.3(3) . . . . ?
C5 C1 C34 C35 -171.0(3) . . . . ?
C22 C1 C34 C35 -47.9(4) . . . . ?
C2 C1 C34 C35 78.4(4) . . . . ?
C39 C34 C35 C36 1.5(5) . . . . ?
C1 C34 C35 C36 -175.5(3) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C35 C36 C37 C40 178.2(4) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C40 C37 C38 C39 -177.1(4) . . . . ?
C37 C38 C39 C34 -0.8(5) . . . . ?
C35 C34 C39 C38 -0.4(5) . . . . ?
C1 C34 C39 C38 176.4(3) . . . . ?
C38 C37 C40 C46 54.7(10) . . . . ?
C36 C37 C40 C46 -123.4(9) . . . . ?
C38 C37 C40 C41 91.8(5) . . . . ?
C36 C37 C40 C41 -86.3(5) . . . . ?
C37 C40 C41 C42 179.8(6) . . . . ?
C40 C41 C42 C43 68.3(10) . . . . ?
C41 C42 C43 C44 172.2(9) . . . . ?
C42 C43 C44 C45 38.7(14) . . . . ?
C37 C40 C46 C47 -169.1(8) . . . . ?
C40 C46 C47 C48 -165.0(13) . . . . ?
C46 C47 C48 C49 154.1(13) . . . . ?
C47 C48 C49 C50 112.4(14) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2036684'
loop_
_audit_author_name
_audit_author_address
'Peng Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 Cl0.50 N3 O2 S4'
_chemical_formula_weight         755.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4138(9)
_cell_length_b                   13.9061(11)
_cell_length_c                   14.3368(11)
_cell_angle_alpha                65.911(3)
_cell_angle_beta                 66.250(2)
_cell_angle_gamma                69.431(3)
_cell_volume                     2015.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             797
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59760
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         24.787
_diffrn_reflns_theta_full        24.787
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6907
_reflns_number_gt                5284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+2.1206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.30275(6) 0.43055(6) 0.23779(6) 0.0277(2) Uani 1 1 d . . . . .
S2 S 0.79656(9) 0.24656(8) -0.20125(7) 0.0534(3) Uani 1 1 d . . . . .
Cl3 Cl -0.82329(14) 0.34769(13) 0.94519(13) 0.0999(5) Uani 1 1 d . . . . .
Cl4 Cl -0.94116(16) 0.38896(16) 1.15213(15) 0.1184(6) Uani 1 1 d . . . . .
O1 O 0.8057(2) 0.3405(2) 0.0898(2) 0.0538(7) Uani 1 1 d . . . . .
O2 O 0.42889(19) 0.38700(18) 0.05494(17) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.1078(2) 0.4760(2) 0.5216(2) 0.0242(6) Uani 1 1 d . . . . .
N2 N 0.6028(2) 0.32449(19) -0.06082(19) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.7920(2) 0.3041(2) -0.0450(2) 0.0369(6) Uani 1 1 d . . . . .
C42 C 0.8085(5) -0.1697(4) 0.5659(4) 0.0868(15) Uani 1 1 d . . . . .
H42A H 0.832953 -0.109566 0.565137 0.130 Uiso 1 1 calc R U . . .
H42B H 0.854308 -0.186578 0.498514 0.130 Uiso 1 1 calc R U . . .
H42C H 0.824696 -0.233343 0.626145 0.130 Uiso 1 1 calc R U . . .
C2 C 0.6744(5) -0.1382(3) 0.5781(4) 0.0724(13) Uani 1 1 d . . . . .
H2A H 0.651504 -0.198522 0.576101 0.087 Uiso 1 1 calc R U . . .
H2B H 0.659496 -0.074789 0.516150 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5936(4) -0.1110(3) 0.6808(3) 0.0633(11) Uani 1 1 d . . . . .
H3A H 0.610503 -0.173464 0.742786 0.076 Uiso 1 1 calc R U . . .
H3B H 0.614514 -0.048977 0.681678 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4597(4) -0.0833(3) 0.6944(4) 0.0677(12) Uani 1 1 d . . . . .
H4A H 0.441782 -0.140665 0.682584 0.081 Uiso 1 1 calc R U . . .
H4B H 0.441601 -0.015045 0.637618 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3749(4) -0.0704(3) 0.8024(4) 0.0683(12) Uani 1 1 d . . . . .
H5A H 0.291482 -0.063654 0.805554 0.082 Uiso 1 1 calc R U . . .
H5B H 0.395678 -0.137232 0.859443 0.082 Uiso 1 1 calc R U . . .
C6 C 0.3762(4) 0.0243(3) 0.8273(3) 0.0552(10) Uani 1 1 d . . . . .
H6A H 0.458619 0.016326 0.827495 0.066 Uiso 1 1 calc R U . . .
H6B H 0.320922 0.022420 0.900372 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3395(3) 0.1341(3) 0.7492(3) 0.0414(8) Uani 1 1 d . . . . .
C8 C 0.4131(3) 0.2064(3) 0.6972(3) 0.0430(8) Uani 1 1 d . . . . .
H8 H 0.489004 0.186678 0.709077 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3790(3) 0.3076(3) 0.6276(3) 0.0376(7) Uani 1 1 d . . . . .
H9 H 0.431841 0.355897 0.592905 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2688(2) 0.3390(2) 0.6082(2) 0.0284(6) Uani 1 1 d . . . . .
C11 C 0.2373(2) 0.4485(2) 0.5254(2) 0.0260(6) Uani 1 1 d . . . . .
C12 C 0.0015(2) 0.5015(2) 0.5986(2) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.001478 0.503152 0.664191 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1060(2) 0.4753(2) 0.4237(2) 0.0255(6) Uani 1 1 d . . . . .
C14 C 0.1950(3) 0.2659(2) 0.6594(3) 0.0357(7) Uani 1 1 d . . . . .
H14 H 0.119346 0.285137 0.647159 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2301(3) 0.1649(3) 0.7284(3) 0.0441(8) Uani 1 1 d . . . . .
H15 H 0.178328 0.115832 0.762061 0.053 Uiso 1 1 calc R U . . .
C16 C -0.2482(7) 0.9635(6) 0.8608(7) 0.144(3) Uani 1 1 d . . . . .
H16A H -0.256744 0.894410 0.917672 0.215 Uiso 1 1 calc R U . . .
H16B H -0.325585 1.001348 0.846160 0.215 Uiso 1 1 calc R U . . .
H16C H -0.224053 1.007980 0.883883 0.215 Uiso 1 1 calc R U . . .
C17 C -0.1604(7) 0.9444(8) 0.7679(7) 0.151(4) Uani 1 1 d . . . . .
H17A H -0.161935 0.872013 0.772120 0.182 Uiso 1 1 calc R U . . .
H17B H -0.193017 0.996296 0.708503 0.182 Uiso 1 1 calc R U . . .
C18 C -0.0477(7) 0.9458(9) 0.7332(10) 0.235(7) Uani 1 1 d . . . . .
H18A H -0.022236 0.914181 0.798782 0.282 Uiso 1 1 calc R U . . .
H18B H -0.047028 1.023471 0.707612 0.282 Uiso 1 1 calc R U . . .
C19 C 0.0549(5) 0.9013(5) 0.6536(6) 0.0993(19) Uani 1 1 d . . . . .
H19A H 0.039561 0.834254 0.657728 0.119 Uiso 1 1 calc R U . . .
H19B H 0.052813 0.953310 0.581946 0.119 Uiso 1 1 calc R U . . .
C20 C 0.1743(5) 0.8764(4) 0.6570(5) 0.0960(18) Uani 1 1 d . . . . .
H20A H 0.191041 0.944611 0.648376 0.115 Uiso 1 1 calc R U . . .
H20B H 0.174735 0.828337 0.730352 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2733(4) 0.8281(4) 0.5852(5) 0.0804(16) Uani 1 1 d . . . . .
H21A H 0.345269 0.808431 0.608586 0.096 Uiso 1 1 calc R U . . .
H21B H 0.288161 0.883532 0.513802 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2649(3) 0.7284(3) 0.5715(3) 0.0499(9) Uani 1 1 d . . . . .
C23 C 0.2362(3) 0.6384(3) 0.6583(3) 0.0496(9) Uani 1 1 d . . . . .
H23 H 0.219165 0.639434 0.728718 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2317(3) 0.5465(3) 0.6443(3) 0.0384(7) Uani 1 1 d . . . . .
H24 H 0.212288 0.485841 0.705009 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2556(2) 0.5432(2) 0.5425(2) 0.0287(6) Uani 1 1 d . . . . .
C26 C 0.2832(3) 0.6333(3) 0.4560(3) 0.0388(7) Uani 1 1 d . . . . .
H26 H 0.299646 0.632834 0.385498 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2873(3) 0.7246(3) 0.4708(3) 0.0492(9) Uani 1 1 d . . . . .
H27 H 0.305916 0.785576 0.410208 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2310(2) 0.4496(2) 0.3600(2) 0.0251(6) Uani 1 1 d . . . . .
C29 C 0.4433(2) 0.4072(2) 0.2546(2) 0.0274(6) Uani 1 1 d . . . . .
C30 C 0.4288(2) 0.4139(2) 0.3540(2) 0.0283(6) Uani 1 1 d . . . . .
H30 H 0.494287 0.404059 0.377824 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3082(2) 0.4366(2) 0.4140(2) 0.0267(6) Uani 1 1 d . . . . .
C32 C 0.5607(3) 0.3830(2) 0.1840(2) 0.0294(6) Uani 1 1 d . . . . .
H32 H 0.621353 0.380980 0.209641 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6089(3) 0.3618(2) 0.0881(2) 0.0292(6) Uani 1 1 d . . . . .
C34 C 0.5394(3) 0.3601(2) 0.0293(2) 0.0306(6) Uani 1 1 d . . . . .
C35 C 0.7281(3) 0.2934(2) -0.0980(2) 0.0354(7) Uani 1 1 d . . . . .
C36 C 0.9256(3) 0.2733(4) -0.0809(3) 0.0559(10) Uani 1 1 d . . . . .
H36A H 0.958176 0.317804 -0.064098 0.067 Uiso 1 1 calc R U . . .
H36B H 0.954975 0.287975 -0.159571 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9711(4) 0.1553(4) -0.0268(4) 0.0795(15) Uani 1 1 d . . . . .
H37A H 0.938181 0.139766 0.051151 0.119 Uiso 1 1 calc R U . . .
H37B H 1.059462 0.138476 -0.047804 0.119 Uiso 1 1 calc R U . . .
H37C H 0.945109 0.111009 -0.048710 0.119 Uiso 1 1 calc R U . . .
C38 C 0.7407(3) 0.3361(3) 0.0474(2) 0.0364(7) Uani 1 1 d . . . . .
C39 C 0.5274(3) 0.3153(3) -0.1132(3) 0.0426(8) Uani 1 1 d . . . . .
H39A H 0.572912 0.323330 -0.189695 0.051 Uiso 1 1 calc R U . . .
H39B H 0.453906 0.374386 -0.109665 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4914(4) 0.2076(3) -0.0598(3) 0.0584(10) Uani 1 1 d . . . . .
H40A H 0.447375 0.199093 0.016214 0.088 Uiso 1 1 calc R U . . .
H40B H 0.563926 0.149174 -0.066318 0.088 Uiso 1 1 calc R U . . .
H40C H 0.439450 0.204828 -0.094689 0.088 Uiso 1 1 calc R U . . .
C41 C -0.8358(6) 0.4145(6) 1.0290(6) 0.122(2) Uani 1 1 d . . . . .
H41A H -0.756080 0.396098 1.039644 0.146 Uiso 1 1 calc R U . . .
H41B H -0.854262 0.493170 0.991661 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C28 1.699(3) . ?
S1 C29 1.756(3) . ?
S2 C35 1.650(3) . ?
Cl3 C41 1.729(7) . ?
Cl4 C41 1.705(7) . ?
O1 C38 1.217(4) . ?
O2 C34 1.226(4) . ?
C1 C12 1.380(4) . ?
C1 C13 1.416(4) . ?
C1 C11 1.535(4) . ?
N2 C35 1.392(4) . ?
N2 C34 1.401(4) . ?
N2 C39 1.477(4) . ?
N3 C35 1.375(4) . ?
N3 C38 1.401(4) . ?
N3 C36 1.481(4) . ?
C42 C2 1.519(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C2 C3 1.521(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.505(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.372(5) . ?
C7 C15 1.389(5) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.383(4) . ?
C10 C11 1.536(4) . ?
C11 C31 1.528(4) . ?
C11 C25 1.536(4) . ?
C12 C13 1.394(4) 2_566 ?
C12 H12 0.9500 . ?
C13 C28 1.451(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.397(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.287(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.470(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.416(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.410(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.375(5) . ?
C22 C23 1.389(6) . ?
C23 C24 1.393(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.384(4) . ?
C29 C30 1.401(4) . ?
C29 C32 1.416(4) . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C32 C33 1.371(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.440(4) . ?
C33 C38 1.462(4) . ?
C36 C37 1.508(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.513(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
C28 S1 C29 90.33(13) . . ?
C12 C1 C13 120.5(2) . . ?
C12 C1 C11 127.8(2) . . ?
C13 C1 C11 111.7(2) . . ?
C35 N2 C34 124.1(3) . . ?
C35 N2 C39 120.2(2) . . ?
C34 N2 C39 115.5(2) . . ?
C35 N3 C38 125.0(3) . . ?
C35 N3 C36 119.7(3) . . ?
C38 N3 C36 115.1(3) . . ?
C2 C42 H42A 109.5 . . ?
C2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C2 C3 114.3(4) . . ?
C42 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C42 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 114.1(4) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 116.0(4) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 114.5(3) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C15 117.6(3) . . ?
C8 C7 C6 121.2(3) . . ?
C15 C7 C6 121.2(3) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C14 C10 C9 117.9(3) . . ?
C14 C10 C11 122.5(3) . . ?
C9 C10 C11 119.5(3) . . ?
C31 C11 C1 100.0(2) . . ?
C31 C11 C25 113.8(2) . . ?
C1 C11 C25 108.3(2) . . ?
C31 C11 C10 107.7(2) . . ?
C1 C11 C10 113.0(2) . . ?
C25 C11 C10 113.3(2) . . ?
C1 C12 C13 117.3(3) . 2_566 ?
C1 C12 H12 121.3 . . ?
C13 C12 H12 121.3 2_566 . ?
C12 C13 C1 122.2(3) 2_566 . ?
C12 C13 C28 131.2(3) 2_566 . ?
C1 C13 C28 106.6(2) . . ?
C10 C14 C15 120.8(3) . . ?
C10 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C7 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C7 C15 H15 119.3 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 129.1(8) . . ?
C18 C17 H17A 105.0 . . ?
C16 C17 H17A 105.0 . . ?
C18 C17 H17B 105.0 . . ?
C16 C17 H17B 105.0 . . ?
H17A C17 H17B 105.9 . . ?
C17 C18 C19 131.7(7) . . ?
C17 C18 H18A 104.3 . . ?
C19 C18 H18A 104.3 . . ?
C17 C18 H18B 104.3 . . ?
C19 C18 H18B 104.3 . . ?
H18A C18 H18B 105.6 . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19A 107.2 . . ?
C18 C19 H19A 107.2 . . ?
C20 C19 H19B 107.2 . . ?
C18 C19 H19B 107.2 . . ?
H19A C19 H19B 106.8 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20A 106.9 . . ?
C19 C20 H20A 106.9 . . ?
C21 C20 H20B 106.9 . . ?
C19 C20 H20B 106.9 . . ?
H20A C20 H20B 106.7 . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 H21A 107.8 . . ?
C22 C21 H21A 107.8 . . ?
C20 C21 H21B 107.8 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C27 C22 C23 117.7(3) . . ?
C27 C22 C21 120.3(4) . . ?
C23 C22 C21 122.0(4) . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C11 120.0(3) . . ?
C24 C25 C11 121.5(3) . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 121.4(3) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C31 C28 C13 110.7(2) . . ?
C31 C28 S1 113.9(2) . . ?
C13 C28 S1 135.3(2) . . ?
C30 C29 C32 120.0(3) . . ?
C30 C29 S1 111.0(2) . . ?
C32 C29 S1 129.1(2) . . ?
C31 C30 C29 112.6(3) . . ?
C31 C30 H30 123.7 . . ?
C29 C30 H30 123.7 . . ?
C28 C31 C30 112.1(2) . . ?
C28 C31 C11 110.9(2) . . ?
C30 C31 C11 137.0(3) . . ?
C33 C32 C29 136.2(3) . . ?
C33 C32 H32 111.9 . . ?
C29 C32 H32 111.9 . . ?
C32 C33 C34 124.7(3) . . ?
C32 C33 C38 115.7(3) . . ?
C34 C33 C38 119.6(3) . . ?
O2 C34 N2 119.2(3) . . ?
O2 C34 C33 123.3(3) . . ?
N2 C34 C33 117.5(3) . . ?
N3 C35 N2 116.9(3) . . ?
N3 C35 S2 121.6(2) . . ?
N2 C35 S2 121.6(2) . . ?
N3 C36 C37 111.2(3) . . ?
N3 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N3 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 N3 119.9(3) . . ?
O1 C38 C33 123.6(3) . . ?
N3 C38 C33 116.6(3) . . ?
N2 C39 C40 111.3(3) . . ?
N2 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N2 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl4 C41 Cl3 117.0(4) . . ?
Cl4 C41 H41A 108.0 . . ?
Cl3 C41 H41A 108.0 . . ?
Cl4 C41 H41B 108.0 . . ?
Cl3 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?

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
C42 C2 C3 C4 -178.0(4) . . . . ?
C2 C3 C4 C5 172.0(3) . . . . ?
C3 C4 C5 C6 66.6(5) . . . . ?
C4 C5 C6 C7 61.0(5) . . . . ?
C5 C6 C7 C8 -125.3(4) . . . . ?
C5 C6 C7 C15 54.9(5) . . . . ?
C15 C7 C8 C9 1.2(5) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C14 -0.7(5) . . . . ?
C8 C9 C10 C11 -176.1(3) . . . . ?
C12 C1 C11 C31 -176.6(3) . . . . ?
C13 C1 C11 C31 2.1(3) . . . . ?
C12 C1 C11 C25 -57.1(4) . . . . ?
C13 C1 C11 C25 121.5(2) . . . . ?
C12 C1 C11 C10 69.3(3) . . . . ?
C13 C1 C11 C10 -112.1(3) . . . . ?
C14 C10 C11 C31 -98.9(3) . . . . ?
C9 C10 C11 C31 76.3(3) . . . . ?
C14 C10 C11 C1 10.5(4) . . . . ?
C9 C10 C11 C1 -174.3(3) . . . . ?
C14 C10 C11 C25 134.2(3) . . . . ?
C9 C10 C11 C25 -50.6(3) . . . . ?
C13 C1 C12 C13 0.8(4) . . . 2_566 ?
C11 C1 C12 C13 179.4(2) . . . 2_566 ?
C12 C1 C13 C12 -0.9(5) . . . 2_566 ?
C11 C1 C13 C12 -179.6(2) . . . 2_566 ?
C12 C1 C13 C28 178.0(2) . . . . ?
C11 C1 C13 C28 -0.8(3) . . . . ?
C9 C10 C14 C15 0.5(5) . . . . ?
C11 C10 C14 C15 175.7(3) . . . . ?
C10 C14 C15 C7 0.6(5) . . . . ?
C8 C7 C15 C14 -1.4(5) . . . . ?
C6 C7 C15 C14 178.3(3) . . . . ?
C16 C17 C18 C19 162.3(11) . . . . ?
C17 C18 C19 C20 -155.7(13) . . . . ?
C18 C19 C20 C21 176.4(7) . . . . ?
C19 C20 C21 C22 -49.6(8) . . . . ?
C20 C21 C22 C27 127.7(5) . . . . ?
C20 C21 C22 C23 -53.2(6) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C11 -172.9(3) . . . . ?
C31 C11 C25 C26 28.3(4) . . . . ?
C1 C11 C25 C26 -82.0(3) . . . . ?
C10 C11 C25 C26 151.7(3) . . . . ?
C31 C11 C25 C24 -159.2(3) . . . . ?
C1 C11 C25 C24 90.6(3) . . . . ?
C10 C11 C25 C24 -35.7(4) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C11 C25 C26 C27 173.0(3) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C21 C22 C27 C26 178.3(3) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C12 C13 C28 C31 177.6(3) 2_566 . . . ?
C1 C13 C28 C31 -1.1(3) . . . . ?
C12 C13 C28 S1 -3.4(5) 2_566 . . . ?
C1 C13 C28 S1 177.9(2) . . . . ?
C29 S1 C28 C31 -1.5(2) . . . . ?
C29 S1 C28 C13 179.5(3) . . . . ?
C28 S1 C29 C30 0.7(2) . . . . ?
C28 S1 C29 C32 180.0(3) . . . . ?
C32 C29 C30 C31 -179.1(2) . . . . ?
S1 C29 C30 C31 0.3(3) . . . . ?
C13 C28 C31 C30 -178.8(2) . . . . ?
S1 C28 C31 C30 1.9(3) . . . . ?
C13 C28 C31 C11 2.5(3) . . . . ?
S1 C28 C31 C11 -176.71(18) . . . . ?
C29 C30 C31 C28 -1.4(3) . . . . ?
C29 C30 C31 C11 176.8(3) . . . . ?
C1 C11 C31 C28 -2.7(3) . . . . ?
C25 C11 C31 C28 -118.0(3) . . . . ?
C10 C11 C31 C28 115.4(3) . . . . ?
C1 C11 C31 C30 179.1(3) . . . . ?
C25 C11 C31 C30 63.8(4) . . . . ?
C10 C11 C31 C30 -62.7(4) . . . . ?
C30 C29 C32 C33 173.6(3) . . . . ?
S1 C29 C32 C33 -5.7(5) . . . . ?
C29 C32 C33 C34 0.5(5) . . . . ?
C29 C32 C33 C38 -177.4(3) . . . . ?
C35 N2 C34 O2 179.1(3) . . . . ?
C39 N2 C34 O2 -4.3(4) . . . . ?
C35 N2 C34 C33 -1.6(4) . . . . ?
C39 N2 C34 C33 175.0(2) . . . . ?
C32 C33 C34 O2 6.7(5) . . . . ?
C38 C33 C34 O2 -175.4(3) . . . . ?
C32 C33 C34 N2 -172.6(3) . . . . ?
C38 C33 C34 N2 5.3(4) . . . . ?
C38 N3 C35 N2 4.9(4) . . . . ?
C36 N3 C35 N2 -179.6(3) . . . . ?
C38 N3 C35 S2 -175.4(2) . . . . ?
C36 N3 C35 S2 0.1(4) . . . . ?
C34 N2 C35 N3 -3.4(4) . . . . ?
C39 N2 C35 N3 -179.9(3) . . . . ?
C34 N2 C35 S2 176.9(2) . . . . ?
C39 N2 C35 S2 0.5(4) . . . . ?
C35 N3 C36 C37 -88.3(4) . . . . ?
C38 N3 C36 C37 87.6(4) . . . . ?
C35 N3 C38 O1 178.2(3) . . . . ?
C36 N3 C38 O1 2.5(5) . . . . ?
C35 N3 C38 C33 -1.3(4) . . . . ?
C36 N3 C38 C33 -177.0(3) . . . . ?
C32 C33 C38 O1 -5.4(5) . . . . ?
C34 C33 C38 O1 176.6(3) . . . . ?
C32 C33 C38 N3 174.1(3) . . . . ?
C34 C33 C38 N3 -4.0(4) . . . . ?
C35 N2 C39 C40 91.9(3) . . . . ?
C34 N2 C39 C40 -84.9(3) . . . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.078

