# 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 
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data_mch-235
_database_code_depnum_ccdc_archive 'CCDC 2027226'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Cl2 N3 S2, C16 H36 N, Cl'
_chemical_formula_sum            'C36 H57 Cl3 N4 S2'
_chemical_formula_weight         716.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.06169(12)
_cell_length_b                   15.09891(15)
_cell_length_c                   21.2481(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.4856(10)
_cell_angle_gamma                90
_cell_volume                     3816.77(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2370
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.608
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1280185000
_diffrn_orient_matrix_UB_12      0.0088182000
_diffrn_orient_matrix_UB_13      -0.0207880000
_diffrn_orient_matrix_UB_21      0.0174668000
_diffrn_orient_matrix_UB_22      0.0885056000
_diffrn_orient_matrix_UB_23      -0.0330502000
_diffrn_orient_matrix_UB_31      0.0083688000
_diffrn_orient_matrix_UB_32      -0.0499804000
_diffrn_orient_matrix_UB_33      -0.0622909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6237
_reflns_number_total             6805
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.063
_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)+(0.0713P)²+3.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1,H2,H3A} of C28, All C(H,H) groups
 At 1.5 times of:
  {H32A,H32B,H32C} of C32, {H24A,H24B,H24C} of C24, {H28A,H28B,H28C} of C28,
  {H20A,H20B,H20C} of C20, {H36A,H36B,H36C} of C36, {H16A,H16B,H16C} of C16
2. Restrained distances
 N2-H2
 0.87 with sigma of 0.01
 N1-H1
 0.87 with sigma of 0.01
 N3-H3A
 0.87 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38406(16) 0.58887(12) 0.51151(9) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.27130(16) 0.56167(13) 0.49902(9) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.23141(16) 0.50983(13) 0.54419(9) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.1573 0.4901 0.5373 0.022 Uiso 1 1 calc R . . . .
C4 C 0.30404(16) 0.48738(13) 0.60052(9) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.41537(16) 0.51363(13) 0.61428(9) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.4611 0.4975 0.6522 0.021 Uiso 1 1 calc R . . . .
C6 C 0.45584(16) 0.56558(12) 0.56842(9) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.56402(16) 0.60492(12) 0.56379(9) 0.0172(4) Uani 1 1 d . . . . .
C8 C 0.66845(17) 0.60511(13) 0.60304(10) 0.0200(4) Uani 1 1 d . . . . .
H8 H 0.6800 0.5762 0.6422 0.024 Uiso 1 1 calc R . . . .
C9 C 0.75461(17) 0.65049(14) 0.58104(10) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.74167(18) 0.69414(14) 0.52217(10) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.8023 0.7232 0.5095 0.027 Uiso 1 1 calc R . . . .
C11 C 0.63781(17) 0.69372(13) 0.48299(9) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.54957(17) 0.64911(12) 0.50453(10) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.09999(17) 0.61730(14) 0.42922(10) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.05450(19) 0.63283(16) 0.35894(11) 0.0286(5) Uani 1 1 d . . . . .
H14A H 0.1168 0.6315 0.3354 0.034 Uiso 1 1 calc R . . . .
H14B H 0.0045 0.5844 0.3435 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0086(2) 0.71964(17) 0.34458(12) 0.0344(5) Uani 1 1 d . . . . .
H15A H -0.0371 0.7229 0.2992 0.041 Uiso 1 1 calc R . . . .
H15B H -0.0725 0.7207 0.3670 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0649(3) 0.7999(2) 0.36424(14) 0.0466(7) Uani 1 1 d . . . . .
H16A H 0.0268 0.8525 0.3470 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.1345 0.7940 0.3482 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.0801 0.8039 0.4099 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.65049(18) 0.80534(14) 0.39731(10) 0.0235(4) Uani 1 1 d . . . . .
C18 C 0.6165(2) 0.81124(14) 0.32524(11) 0.0267(5) Uani 1 1 d . . . . .
H18A H 0.6559 0.7647 0.3064 0.032 Uiso 1 1 calc R . . . .
H18B H 0.5368 0.7979 0.3152 0.032 Uiso 1 1 calc R . . . .
C19 C 0.6365(2) 0.89740(15) 0.29204(11) 0.0307(5) Uani 1 1 d . . . . .
H19A H 0.6118 0.9461 0.3161 0.037 Uiso 1 1 calc R . . . .
H19B H 0.5904 0.8976 0.2501 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7586(2) 0.91339(19) 0.28455(12) 0.0402(6) Uani 1 1 d . . . . .
H20A H 0.7831 0.8668 0.2593 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.8049 0.9142 0.3259 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.7645 0.9692 0.2637 0.060 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.25030(4) 0.41984(3) 0.65510(2) 0.02272(13) Uani 1 1 d . . . . .
Cl2 Cl 0.88740(4) 0.65098(4) 0.62842(3) 0.03209(15) Uani 1 1 d . . . . .
N1 N 0.44005(14) 0.64079(11) 0.47389(8) 0.0179(3) Uani 1 1 d D . . . .
N2 N 0.20604(14) 0.58635(12) 0.43977(8) 0.0203(4) Uani 1 1 d D . . . .
N3 N 0.61632(15) 0.72867(12) 0.42006(8) 0.0216(4) Uani 1 1 d D . . . .
S1 S 0.02320(4) 0.63686(3) 0.48552(3) 0.02379(14) Uani 1 1 d . . . . .
S2 S 0.71673(6) 0.88407(4) 0.44240(3) 0.03415(16) Uani 1 1 d . . . . .
C21 C 0.27884(18) 0.80684(13) 0.53852(9) 0.0205(4) Uani 1 1 d . . . . .
H21A H 0.2127 0.7807 0.5132 0.025 Uiso 1 1 calc R . . . .
H21B H 0.3403 0.7652 0.5393 0.025 Uiso 1 1 calc R . . . .
C22 C 0.30793(18) 0.89153(14) 0.50597(10) 0.0224(4) Uani 1 1 d . . . . .
H22A H 0.3531 0.9293 0.5371 0.027 Uiso 1 1 calc R . . . .
H22B H 0.2393 0.9231 0.4894 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3727(2) 0.87210(15) 0.45125(11) 0.0290(5) Uani 1 1 d . . . . .
H23A H 0.4432 0.8433 0.4681 0.035 Uiso 1 1 calc R . . . .
H23B H 0.3292 0.8318 0.4212 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3964(2) 0.95645(16) 0.41661(11) 0.0326(5) Uani 1 1 d . . . . .
H24A H 0.4400 0.9424 0.3840 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4376 0.9971 0.4465 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3267 0.9831 0.3975 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.16362(17) 0.88700(14) 0.60875(10) 0.0229(4) Uani 1 1 d . . . . .
H25A H 0.1880 0.9436 0.5943 0.027 Uiso 1 1 calc R . . . .
H25B H 0.1542 0.8942 0.6529 0.027 Uiso 1 1 calc R . . . .
C26 C 0.04971(19) 0.86494(16) 0.56965(12) 0.0314(5) Uani 1 1 d . . . . .
H26A H 0.0255 0.8069 0.5815 0.038 Uiso 1 1 calc R . . . .
H26B H 0.0553 0.8638 0.5246 0.038 Uiso 1 1 calc R . . . .
C27 C -0.0367(2) 0.9359(2) 0.58217(15) 0.0451(7) Uani 1 1 d . . . . .
H27A H -0.0093 0.9936 0.5718 0.054 Uiso 1 1 calc R . . . .
H27B H -0.1068 0.9252 0.5536 0.054 Uiso 1 1 calc R . . . .
C28 C -0.0598(3) 0.9381(2) 0.64920(18) 0.0560(8) Uani 1 1 d . . . . .
H28A H -0.1203 0.9785 0.6519 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.0063 0.9573 0.6774 0.084 Uiso 1 1 calc GR . . . .
H28C H -0.0804 0.8799 0.6614 0.084 Uiso 1 1 calc GR . . . .
H1 H 0.419(3) 0.650(2) 0.4335(6) 0.067 Uiso 1 1 d DR . . . .
H2 H 0.243(3) 0.586(2) 0.4082(12) 0.067 Uiso 1 1 d DR . . . .
H3A H 0.578(3) 0.692(2) 0.3929(14) 0.067 Uiso 1 1 d DR . . . .
C29 C 0.22591(17) 0.72929(13) 0.62980(10) 0.0206(4) Uani 1 1 d . . . . .
H29A H 0.2930 0.6928 0.6365 0.025 Uiso 1 1 calc R . . . .
H29B H 0.1725 0.7016 0.5965 0.025 Uiso 1 1 calc R . . . .
C30 C 0.17569(18) 0.72936(14) 0.69120(10) 0.0241(4) Uani 1 1 d . . . . .
H30A H 0.1000 0.7531 0.6829 0.029 Uiso 1 1 calc R . . . .
H30B H 0.2206 0.7664 0.7229 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1735(2) 0.63409(15) 0.71616(11) 0.0287(5) Uani 1 1 d . . . . .
H31A H 0.1161 0.6292 0.7430 0.034 Uiso 1 1 calc R . . . .
H31B H 0.1539 0.5940 0.6804 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2858(2) 0.60723(17) 0.75398(12) 0.0383(6) Uani 1 1 d . . . . .
H32A H 0.3424 0.6103 0.7271 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.2812 0.5477 0.7693 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.3053 0.6466 0.7896 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.35997(17) 0.85644(13) 0.64951(10) 0.0193(4) Uani 1 1 d . . . . .
H33A H 0.3661 0.9189 0.6401 0.023 Uiso 1 1 calc R . . . .
H33B H 0.3475 0.8518 0.6933 0.023 Uiso 1 1 calc R . . . .
C34 C 0.47176(17) 0.81255(14) 0.64473(10) 0.0224(4) Uani 1 1 d . . . . .
H34A H 0.4876 0.8182 0.6016 0.027 Uiso 1 1 calc R . . . .
H34B H 0.4684 0.7500 0.6547 0.027 Uiso 1 1 calc R . . . .
C35 C 0.56449(17) 0.85726(13) 0.69165(10) 0.0213(4) Uani 1 1 d . . . . .
H35A H 0.5617 0.9207 0.6844 0.026 Uiso 1 1 calc R . . . .
H35B H 0.5516 0.8466 0.7349 0.026 Uiso 1 1 calc R . . . .
C36 C 0.68057(18) 0.82268(16) 0.68453(11) 0.0274(5) Uani 1 1 d . . . . .
H36A H 0.6942 0.8343 0.6421 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.6839 0.7600 0.6923 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.7366 0.8519 0.7147 0.041 Uiso 1 1 calc GR . . . .
N33 N 0.25662(14) 0.81981(11) 0.60628(8) 0.0183(3) Uani 1 1 d . . . . .
Cl3 Cl 0.36336(4) 0.64394(4) 0.32733(2) 0.02621(14) Uani 1 1 d . . . . .


_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
C1 C2 1.404(3) . ?
C1 C6 1.411(3) . ?
C1 N1 1.374(3) . ?
C2 C3 1.385(3) . ?
C2 N2 1.420(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(3) . ?
C4 C5 1.384(3) . ?
C4 Cl1 1.7472(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.452(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.410(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C9 C10 1.400(3) . ?
C9 Cl2 1.746(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 C12 1.399(3) . ?
C11 N3 1.421(3) . ?
C12 N1 1.379(3) . ?
C13 C14 1.522(3) . ?
C13 N2 1.346(3) . ?
C13 S1 1.656(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.521(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.521(3) . ?
C17 N3 1.345(3) . ?
C17 S2 1.648(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.526(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 H1 0.866(10) . ?
N2 H2 0.864(10) . ?
N3 H3A 0.872(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.522(3) . ?
C21 N33 1.520(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.532(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(3) . ?
C25 N33 1.520(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.548(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.496(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(3) . ?
C29 N33 1.522(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.535(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.513(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(3) . ?
C33 N33 1.525(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.527(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.86(18) . . ?
N1 C1 C2 127.65(18) . . ?
N1 C1 C6 110.48(17) . . ?
C1 C2 N2 117.97(17) . . ?
C3 C2 C1 118.09(18) . . ?
C3 C2 N2 123.90(18) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.23(18) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 Cl1 117.34(15) . . ?
C5 C4 C3 123.95(18) . . ?
C5 C4 Cl1 118.68(15) . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.79(18) . . ?
C6 C5 H5 121.6 . . ?
C1 C6 C7 105.75(17) . . ?
C5 C6 C1 120.08(18) . . ?
C5 C6 C7 134.17(19) . . ?
C8 C7 C6 134.05(19) . . ?
C8 C7 C12 120.04(18) . . ?
C12 C7 C6 105.90(18) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 C7 116.94(19) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 C10 123.6(2) . . ?
C8 C9 Cl2 118.32(17) . . ?
C10 C9 Cl2 118.03(16) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.45(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 117.83(19) . . ?
C10 C11 N3 124.79(18) . . ?
C12 C11 N3 117.14(18) . . ?
C11 C12 C7 122.10(19) . . ?
N1 C12 C7 110.26(17) . . ?
N1 C12 C11 127.64(19) . . ?
C14 C13 S1 121.83(16) . . ?
N2 C13 C14 113.34(18) . . ?
N2 C13 S1 124.83(16) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.7(2) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.5(2) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S2 124.58(16) . . ?
N3 C17 C18 111.36(18) . . ?
N3 C17 S2 124.03(17) . . ?
C17 C18 H18A 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.1 . . ?
C19 C18 C17 118.73(19) . . ?
C19 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C18 C19 C20 114.5(2) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C12 107.57(17) . . ?
C1 N1 H1 126(3) . . ?
C12 N1 H1 123(3) . . ?
C2 N2 H2 114(3) . . ?
C13 N2 C2 127.71(17) . . ?
C13 N2 H2 118(3) . . ?
C11 N3 H3A 112(3) . . ?
C17 N3 C11 129.68(18) . . ?
C17 N3 H3A 118(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N33 C21 H21A 108.7 . . ?
N33 C21 H21B 108.7 . . ?
N33 C21 C22 114.34(16) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.62(17) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.52(19) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N33 C25 H25A 108.3 . . ?
N33 C25 H25B 108.3 . . ?
N33 C25 C26 116.14(17) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C25 C26 C27 109.1(2) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.5(3) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
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 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N33 C29 H29A 108.4 . . ?
N33 C29 H29B 108.4 . . ?
N33 C29 C30 115.63(16) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C29 C30 C31 109.07(17) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.7(2) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C34 C33 N33 116.58(16) . . ?
N33 C33 H33A 108.1 . . ?
N33 C33 H33B 108.1 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33 C34 C35 109.01(16) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.69(17) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 N33 C29 106.61(14) . . ?
C21 N33 C33 111.28(15) . . ?
C25 N33 C21 111.41(15) . . ?
C25 N33 C29 111.54(15) . . ?
C25 N33 C33 105.77(15) . . ?
C29 N33 C33 110.30(15) . . ?

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
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 N2 C13 -136.6(2) . . . . ?
C1 C6 C7 C8 -178.7(2) . . . . ?
C1 C6 C7 C12 0.1(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C1 C6 C7 179.72(17) . . . . ?
C2 C1 N1 C12 -178.99(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 Cl1 -178.62(15) . . . . ?
C3 C2 N2 C13 45.7(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C12 179.4(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C2 N2 -178.44(17) . . . . ?
C6 C1 N1 C12 2.2(2) . . . . ?
C6 C7 C8 C9 179.0(2) . . . . ?
C6 C7 C12 C11 -178.69(17) . . . . ?
C6 C7 C12 N1 1.3(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 Cl2 -179.13(15) . . . . ?
C7 C12 N1 C1 -2.2(2) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C7 C12 N1 -179.71(17) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 N3 -174.18(19) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C10 C11 C12 N1 179.51(18) . . . . ?
C10 C11 N3 C17 -44.3(3) . . . . ?
C11 C12 N1 C1 177.79(19) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C12 C11 N3 C17 141.4(2) . . . . ?
C13 C14 C15 C16 61.1(3) . . . . ?
C14 C13 N2 C2 -177.23(19) . . . . ?
C17 C18 C19 C20 76.3(3) . . . . ?
C18 C17 N3 C11 174.52(19) . . . . ?
Cl1 C4 C5 C6 178.21(14) . . . . ?
Cl2 C9 C10 C11 178.94(15) . . . . ?
N1 C1 C2 C3 -179.27(18) . . . . ?
N1 C1 C2 N2 2.9(3) . . . . ?
N1 C1 C6 C5 179.10(17) . . . . ?
N1 C1 C6 C7 -1.4(2) . . . . ?
N2 C2 C3 C4 178.33(18) . . . . ?
N2 C13 C14 C15 -135.8(2) . . . . ?
N3 C11 C12 C7 174.19(17) . . . . ?
N3 C11 C12 N1 -5.8(3) . . . . ?
N3 C17 C18 C19 173.28(19) . . . . ?
S1 C13 C14 C15 44.6(3) . . . . ?
S1 C13 N2 C2 2.4(3) . . . . ?
S2 C17 C18 C19 -4.7(3) . . . . ?
S2 C17 N3 C11 -7.5(3) . . . . ?
C21 C22 C23 C24 177.08(19) . . . . ?
C22 C21 N33 C25 56.4(2) . . . . ?
C22 C21 N33 C29 178.36(17) . . . . ?
C22 C21 N33 C33 -61.3(2) . . . . ?
C25 C26 C27 C28 -64.7(3) . . . . ?
C26 C25 N33 C21 59.7(2) . . . . ?
C26 C25 N33 C29 -59.3(2) . . . . ?
C26 C25 N33 C33 -179.27(18) . . . . ?
C29 C30 C31 C32 82.5(2) . . . . ?
C30 C29 N33 C21 -167.31(17) . . . . ?
C30 C29 N33 C25 -45.5(2) . . . . ?
C30 C29 N33 C33 71.7(2) . . . . ?
C33 C34 C35 C36 -174.22(17) . . . . ?
C34 C33 N33 C21 -46.0(2) . . . . ?
C34 C33 N33 C25 -167.18(17) . . . . ?
C34 C33 N33 C29 72.1(2) . . . . ?
N33 C21 C22 C23 157.61(18) . . . . ?
N33 C25 C26 C27 175.3(2) . . . . ?
N33 C29 C30 C31 -167.80(17) . . . . ?
N33 C33 C34 C35 -179.48(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.665
