# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2182532'
loop_
_audit_author_name
_audit_author_address
'wenjing guan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, 2(C31 H20 N4 O S2)'
_chemical_formula_sum            'C63 H42 Cl2 N8 O2 S4'
_chemical_formula_weight         1142.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   12.1415(7)
_cell_length_b                   12.5166(6)
_cell_length_c                   19.4380(12)
_cell_angle_alpha                96.476(2)
_cell_angle_beta                 91.801(2)
_cell_angle_gamma                112.426(2)
_cell_volume                     2704.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.9309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25923
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      296.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6578
_reflns_number_total             12341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+1.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30),
  C32(H32), C33(H33), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46),
 C47(H47), C49(H49), C50(H50), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C51(H51A,H51B,H51C)
;
_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
Cl1 Cl -0.25256(13) -0.06056(11) 0.23517(7) 0.0920(4) Uani 1 1 d . . . . .
Cl2 Cl -0.06715(17) 0.0384(2) 0.34487(11) 0.1633(9) Uani 1 1 d . . . . .
C63 C -0.1740(4) 0.0662(4) 0.2927(2) 0.0744(13) Uani 1 1 d . . . . .
H63A H -0.228525 0.086414 0.321754 0.089 Uiso 1 1 calc R U . . .
H63B H -0.133968 0.130592 0.267087 0.089 Uiso 1 1 calc R U . . .
S1 S 0.03695(9) 0.04661(9) 0.16162(6) 0.0570(3) Uani 1 1 d . . . . .
S2 S 0.31754(9) -0.18199(8) -0.16815(6) 0.0542(3) Uani 1 1 d . . . . .
O1 O 0.3846(3) 0.5810(2) 0.24099(14) 0.0628(8) Uani 1 1 d . . . . .
N1 N 0.0674(3) 0.1490(2) 0.03783(16) 0.0440(7) Uani 1 1 d . . . . .
N2 N 0.2104(2) 0.1011(2) 0.08363(14) 0.0367(6) Uani 1 1 d . . . . .
N3 N 0.3289(2) -0.0141(2) -0.07683(14) 0.0378(7) Uani 1 1 d . . . . .
N4 N 0.5139(3) 0.0220(2) -0.11291(15) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.1631(4) 0.0202(3) 0.1813(2) 0.0548(10) Uani 1 1 d . . . . .
H1 H 0.172327 -0.013748 0.220073 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2464(3) 0.0528(3) 0.13611(19) 0.0450(9) Uani 1 1 d . . . . .
H2 H 0.319082 0.044125 0.139490 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0988(3) 0.1039(3) 0.08804(19) 0.0419(8) Uani 1 1 d . . . . .
C4 C 0.1656(3) 0.1792(3) -0.00199(17) 0.0379(8) Uani 1 1 d . . . . .
C5 C 0.1625(3) 0.2347(3) -0.06470(18) 0.0405(8) Uani 1 1 d . . . . .
C6 C 0.0572(4) 0.2443(3) -0.0873(2) 0.0534(10) Uani 1 1 d . . . . .
H6 H -0.009740 0.217142 -0.062210 0.064 Uiso 1 1 calc R U . . .
C7 C 0.0509(4) 0.2936(4) -0.1463(2) 0.0625(11) Uani 1 1 d . . . . .
H7 H -0.020062 0.299798 -0.160622 0.075 Uiso 1 1 calc R U . . .
C8 C 0.1486(5) 0.3339(4) -0.1844(2) 0.0651(12) Uani 1 1 d . . . . .
H8 H 0.143391 0.365502 -0.224855 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2542(4) 0.3272(3) -0.1621(2) 0.0591(11) Uani 1 1 d . . . . .
H9 H 0.321173 0.356163 -0.186990 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2612(4) 0.2777(3) -0.1033(2) 0.0512(10) Uani 1 1 d . . . . .
H10 H 0.332795 0.272893 -0.089122 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2545(3) 0.1506(3) 0.02534(17) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.3783(3) 0.1713(3) 0.00824(17) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.4030(3) 0.0924(3) -0.04014(17) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.5157(3) 0.1114(3) -0.06302(18) 0.0384(8) Uani 1 1 d . . . . .
C15 C 0.4009(3) -0.0498(3) -0.11869(19) 0.0422(9) Uani 1 1 d . . . . .
C16 C 0.2105(3) -0.0909(3) -0.0815(2) 0.0455(9) Uani 1 1 d . . . . .
H16 H 0.152441 -0.078462 -0.055451 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1897(4) -0.1849(3) -0.1279(2) 0.0518(10) Uani 1 1 d . . . . .
H17 H 0.115121 -0.245630 -0.137763 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6135(3) 0.2143(3) -0.03500(18) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.7306(3) 0.2424(3) -0.0561(2) 0.0505(10) Uani 1 1 d . . . . .
H19 H 0.745569 0.191510 -0.089675 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8222(3) 0.3435(3) -0.0278(2) 0.0620(12) Uani 1 1 d . . . . .
H20 H 0.898458 0.361407 -0.042633 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8017(3) 0.4200(3) 0.0233(2) 0.0590(11) Uani 1 1 d . . . . .
H21 H 0.864387 0.488218 0.042706 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6897(3) 0.3948(3) 0.0447(2) 0.0474(9) Uani 1 1 d . . . . .
H22 H 0.677396 0.446315 0.078967 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5925(3) 0.2932(3) 0.01644(18) 0.0375(8) Uani 1 1 d . . . . .
C24 C 0.4736(3) 0.2699(3) 0.03711(17) 0.0359(8) Uani 1 1 d . . . . .
C25 C 0.4505(3) 0.3548(3) 0.08983(18) 0.0371(8) Uani 1 1 d . . . . .
C26 C 0.4672(3) 0.3517(3) 0.16020(19) 0.0474(9) Uani 1 1 d . . . . .
H26 H 0.495096 0.297650 0.174768 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4435(4) 0.4273(3) 0.2093(2) 0.0504(10) Uani 1 1 d . . . . .
H27 H 0.453985 0.422508 0.256336 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4046(3) 0.5094(3) 0.18909(19) 0.0452(9) Uani 1 1 d . . . . .
C29 C 0.3886(4) 0.5147(3) 0.1192(2) 0.0524(10) Uani 1 1 d . . . . .
H29 H 0.362338 0.569926 0.104742 0.063 Uiso 1 1 calc R U . . .
C30 C 0.4116(4) 0.4373(3) 0.0705(2) 0.0515(10) Uani 1 1 d . . . . .
H30 H 0.400413 0.441595 0.023500 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3606(6) 0.6764(4) 0.2234(3) 0.102(2) Uani 1 1 d . . . . .
H31A H 0.421876 0.720948 0.196075 0.154 Uiso 1 1 calc R U . . .
H31B H 0.359178 0.724900 0.265053 0.154 Uiso 1 1 calc R U . . .
H31C H 0.284473 0.648558 0.197134 0.154 Uiso 1 1 calc R U . . .
S3 S 0.63565(10) 0.65445(9) 0.34378(6) 0.0582(3) Uani 1 1 d . . . . .
S4 S 0.51161(10) 0.99210(9) 0.68920(6) 0.0613(3) Uani 1 1 d . . . . .
O2 O -0.0395(3) 0.6382(3) 0.75087(16) 0.0764(9) Uani 1 1 d . . . . .
N5 N 0.4544(3) 0.4715(2) 0.39547(15) 0.0425(7) Uani 1 1 d . . . . .
N6 N 0.4850(3) 0.6601(2) 0.43120(14) 0.0397(7) Uani 1 1 d . . . . .
N7 N 0.4233(3) 0.8048(2) 0.60314(15) 0.0398(7) Uani 1 1 d . . . . .
N8 N 0.3748(3) 0.9416(2) 0.56086(17) 0.0477(8) Uani 1 1 d . . . . .
C32 C 0.6344(4) 0.7861(3) 0.3803(2) 0.0588(11) Uani 1 1 d . . . . .
H32 H 0.686964 0.857537 0.369588 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5514(3) 0.7763(3) 0.4252(2) 0.0497(10) Uani 1 1 d . . . . .
H33 H 0.539534 0.839043 0.449317 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5173(3) 0.5809(3) 0.39002(18) 0.0433(9) Uani 1 1 d . . . . .
C35 C 0.3735(3) 0.4783(3) 0.44335(17) 0.0367(8) Uani 1 1 d . . . . .
C36 C 0.3914(3) 0.5934(3) 0.46658(17) 0.0370(8) Uani 1 1 d . . . . .
C37 C 0.3259(3) 0.6269(3) 0.51731(17) 0.0372(8) Uani 1 1 d . . . . .
C38 C 0.2380(3) 0.5399(3) 0.54419(17) 0.0373(8) Uani 1 1 d . . . . .
C39 C 0.2129(3) 0.4192(3) 0.51986(18) 0.0377(8) Uani 1 1 d . . . . .
C40 C 0.1176(3) 0.3284(3) 0.5442(2) 0.0476(9) Uani 1 1 d . . . . .
H40 H 0.071003 0.347276 0.576711 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0927(4) 0.2142(3) 0.5212(2) 0.0560(11) Uani 1 1 d . . . . .
H41 H 0.028467 0.156251 0.537159 0.067 Uiso 1 1 calc R U . . .
C42 C 0.1630(4) 0.1839(3) 0.4739(2) 0.0575(11) Uani 1 1 d . . . . .
H42 H 0.147067 0.105575 0.459692 0.069 Uiso 1 1 calc R U . . .
C43 C 0.2551(4) 0.2678(3) 0.4481(2) 0.0492(10) Uani 1 1 d . . . . .
H43 H 0.300747 0.246207 0.416049 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2816(3) 0.3871(3) 0.46967(17) 0.0374(8) Uani 1 1 d . . . . .
C45 C 0.1658(3) 0.5688(3) 0.59843(18) 0.0395(8) Uani 1 1 d . . . . .
C46 C 0.1844(4) 0.5580(3) 0.6671(2) 0.0480(9) Uani 1 1 d . . . . .
H46 H 0.244682 0.534051 0.680305 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1152(4) 0.5820(3) 0.7169(2) 0.0547(10) Uani 1 1 d . . . . .
H47 H 0.129533 0.574688 0.763062 0.066 Uiso 1 1 calc R U . . .
C48 C 0.0245(4) 0.6170(3) 0.6979(2) 0.0524(10) Uani 1 1 d . . . . .
C49 C 0.0044(4) 0.6290(3) 0.6296(2) 0.0586(11) Uani 1 1 d . . . . .
H49 H -0.056086 0.652677 0.616353 0.070 Uiso 1 1 calc R U . . .
C50 C 0.0760(4) 0.6050(3) 0.5811(2) 0.0521(10) Uani 1 1 d . . . . .
H50 H 0.062884 0.613714 0.535018 0.062 Uiso 1 1 calc R U . . .
C51 C -0.1440(4) 0.6572(4) 0.7329(3) 0.0901(17) Uani 1 1 d . . . . .
H51A H -0.196524 0.592452 0.700701 0.135 Uiso 1 1 calc R U . . .
H51B H -0.122382 0.727467 0.711868 0.135 Uiso 1 1 calc R U . . .
H51C H -0.183812 0.664550 0.773990 0.135 Uiso 1 1 calc R U . . .
C52 C 0.3547(3) 0.7517(3) 0.54128(18) 0.0376(8) Uani 1 1 d . . . . .
C53 C 0.3262(3) 0.8371(3) 0.51598(18) 0.0408(8) Uani 1 1 d . . . . .
C54 C 0.4310(3) 0.9176(3) 0.6119(2) 0.0440(9) Uani 1 1 d . . . . .
C55 C 0.5364(4) 0.8686(4) 0.7043(2) 0.0587(11) Uani 1 1 d . . . . .
H55 H 0.581813 0.866000 0.743007 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4837(3) 0.7776(3) 0.6548(2) 0.0493(9) Uani 1 1 d . . . . .
H56 H 0.487588 0.704911 0.655285 0.059 Uiso 1 1 calc R U . . .
C57 C 0.2585(3) 0.8305(3) 0.45121(18) 0.0424(8) Uani 1 1 d . . . . .
C58 C 0.2012(4) 0.7270(3) 0.4067(2) 0.0527(10) Uani 1 1 d . . . . .
H58 H 0.206627 0.658806 0.417949 0.063 Uiso 1 1 calc R U . . .
C59 C 0.1367(4) 0.7234(3) 0.3467(2) 0.0607(11) Uani 1 1 d . . . . .
H59 H 0.098506 0.652944 0.317942 0.073 Uiso 1 1 calc R U . . .
C60 C 0.1281(4) 0.8231(4) 0.3286(2) 0.0616(11) Uani 1 1 d . . . . .
H60 H 0.084082 0.820887 0.288067 0.074 Uiso 1 1 calc R U . . .
C61 C 0.1859(4) 0.9260(3) 0.3716(2) 0.0601(11) Uani 1 1 d . . . . .
H61 H 0.181379 0.994188 0.359612 0.072 Uiso 1 1 calc R U . . .
C62 C 0.2496(4) 0.9303(3) 0.4313(2) 0.0522(10) Uani 1 1 d . . . . .
H62 H 0.287898 1.001389 0.459424 0.063 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
Cl1 C63 1.748(5) . ?
Cl2 C63 1.781(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
S1 C1 1.726(4) . ?
S1 C3 1.735(4) . ?
S2 C15 1.729(4) . ?
S2 C17 1.750(4) . ?
O1 C28 1.364(4) . ?
O1 C31 1.406(5) . ?
N1 C3 1.297(4) . ?
N1 C4 1.393(4) . ?
N2 C2 1.382(4) . ?
N2 C3 1.374(4) . ?
N2 C11 1.377(4) . ?
N3 C13 1.387(4) . ?
N3 C15 1.374(4) . ?
N3 C16 1.385(4) . ?
N4 C14 1.388(4) . ?
N4 C15 1.314(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.335(5) . ?
C2 H2 0.9300 . ?
C4 C5 1.475(5) . ?
C4 C11 1.371(5) . ?
C5 C6 1.393(5) . ?
C5 C10 1.394(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.480(4) . ?
C12 C13 1.408(4) . ?
C12 C24 1.375(5) . ?
C13 C14 1.394(4) . ?
C14 C18 1.414(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.335(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(5) . ?
C18 C23 1.423(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(5) . ?
C23 C24 1.439(4) . ?
C24 C25 1.503(4) . ?
C25 C26 1.383(5) . ?
C25 C30 1.370(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C28 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(5) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
S3 C32 1.725(4) . ?
S3 C34 1.726(4) . ?
S4 C54 1.726(4) . ?
S4 C55 1.737(4) . ?
O2 C48 1.372(4) . ?
O2 C51 1.417(6) . ?
N5 C34 1.307(4) . ?
N5 C35 1.394(4) . ?
N6 C33 1.389(4) . ?
N6 C34 1.383(4) . ?
N6 C36 1.385(4) . ?
N7 C52 1.384(4) . ?
N7 C54 1.370(4) . ?
N7 C56 1.372(5) . ?
N8 C53 1.393(4) . ?
N8 C54 1.313(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.333(5) . ?
C33 H33 0.9300 . ?
C35 C36 1.390(4) . ?
C35 C44 1.417(4) . ?
C36 C37 1.411(4) . ?
C37 C38 1.370(4) . ?
C37 C52 1.479(4) . ?
C38 C39 1.441(4) . ?
C38 C45 1.491(4) . ?
C39 C40 1.417(4) . ?
C39 C44 1.424(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.361(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.413(4) . ?
C45 C46 1.378(5) . ?
C45 C50 1.377(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(6) . ?
C48 C49 1.376(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(5) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.376(5) . ?
C53 C57 1.459(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.339(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(5) . ?
C57 C62 1.389(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.372(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.374(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.371(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.359(5) . ?
C62 H62 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C63 Cl2 107.7(3) . . ?
Cl1 C63 H63A 110.2 . . ?
Cl1 C63 H63B 110.2 . . ?
Cl2 C63 H63A 110.2 . . ?
Cl2 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C1 S1 C3 89.65(18) . . ?
C15 S2 C17 90.13(17) . . ?
C28 O1 C31 118.4(3) . . ?
C3 N1 C4 103.8(3) . . ?
C3 N2 C2 114.9(3) . . ?
C3 N2 C11 106.6(3) . . ?
C11 N2 C2 138.5(3) . . ?
C15 N3 C13 105.8(3) . . ?
C15 N3 C16 115.1(3) . . ?
C16 N3 C13 139.1(3) . . ?
C15 N4 C14 102.6(3) . . ?
S1 C1 H1 122.9 . . ?
C2 C1 S1 114.3(3) . . ?
C2 C1 H1 122.9 . . ?
N2 C2 H2 124.5 . . ?
C1 C2 N2 111.0(3) . . ?
C1 C2 H2 124.5 . . ?
N1 C3 S1 136.5(3) . . ?
N1 C3 N2 113.4(3) . . ?
N2 C3 S1 110.1(3) . . ?
N1 C4 C5 119.4(3) . . ?
C11 C4 N1 111.5(3) . . ?
C11 C4 C5 129.1(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C10 117.8(3) . . ?
C10 C5 C4 122.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C12 121.0(3) . . ?
C4 C11 N2 104.8(3) . . ?
C4 C11 C12 134.0(3) . . ?
C13 C12 C11 121.3(3) . . ?
C24 C12 C11 121.6(3) . . ?
C24 C12 C13 117.1(3) . . ?
N3 C13 C12 131.3(3) . . ?
N3 C13 C14 104.4(3) . . ?
C14 C13 C12 124.2(3) . . ?
N4 C14 C13 112.2(3) . . ?
N4 C14 C18 128.9(3) . . ?
C13 C14 C18 118.9(3) . . ?
N3 C15 S2 110.1(3) . . ?
N4 C15 S2 135.0(3) . . ?
N4 C15 N3 114.9(3) . . ?
N3 C16 H16 124.1 . . ?
C17 C16 N3 111.8(3) . . ?
C17 C16 H16 124.1 . . ?
S2 C17 H17 123.6 . . ?
C16 C17 S2 112.9(3) . . ?
C16 C17 H17 123.6 . . ?
C14 C18 C19 122.9(3) . . ?
C14 C18 C23 118.3(3) . . ?
C19 C18 C23 118.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C24 120.3(3) . . ?
C22 C23 C18 118.2(3) . . ?
C22 C23 C24 121.4(3) . . ?
C12 C24 C23 121.2(3) . . ?
C12 C24 C25 118.4(3) . . ?
C23 C24 C25 120.5(3) . . ?
C26 C25 C24 120.8(3) . . ?
C30 C25 C24 121.8(3) . . ?
C30 C25 C26 117.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
O1 C28 C27 116.4(3) . . ?
O1 C28 C29 124.5(3) . . ?
C27 C28 C29 119.1(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 121.8(4) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 S3 C34 90.40(17) . . ?
C54 S4 C55 89.46(19) . . ?
C48 O2 C51 117.7(4) . . ?
C34 N5 C35 103.0(3) . . ?
C34 N6 C33 114.8(3) . . ?
C34 N6 C36 105.4(3) . . ?
C36 N6 C33 139.8(3) . . ?
C54 N7 C52 106.5(3) . . ?
C54 N7 C56 114.6(3) . . ?
C56 N7 C52 138.9(3) . . ?
C54 N8 C53 104.2(3) . . ?
S3 C32 H32 123.0 . . ?
C33 C32 S3 114.0(3) . . ?
C33 C32 H32 123.0 . . ?
N6 C33 H33 124.5 . . ?
C32 C33 N6 111.1(3) . . ?
C32 C33 H33 124.5 . . ?
N5 C34 S3 135.5(3) . . ?
N5 C34 N6 114.8(3) . . ?
N6 C34 S3 109.7(2) . . ?
N5 C35 C44 129.2(3) . . ?
C36 C35 N5 111.7(3) . . ?
C36 C35 C44 119.2(3) . . ?
N6 C36 C35 105.1(3) . . ?
N6 C36 C37 130.7(3) . . ?
C35 C36 C37 124.2(3) . . ?
C36 C37 C52 120.5(3) . . ?
C38 C37 C36 117.4(3) . . ?
C38 C37 C52 122.0(3) . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 C45 120.4(3) . . ?
C39 C38 C45 119.1(3) . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 C44 117.7(3) . . ?
C44 C39 C38 121.2(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C35 C44 C39 117.4(3) . . ?
C43 C44 C35 123.2(3) . . ?
C43 C44 C39 119.4(3) . . ?
C46 C45 C38 121.6(3) . . ?
C50 C45 C38 120.8(3) . . ?
C50 C45 C46 117.6(3) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
O2 C48 C47 115.5(4) . . ?
O2 C48 C49 124.5(4) . . ?
C49 C48 C47 119.9(3) . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.7(4) . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 122.5(4) . . ?
C45 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C37 120.3(3) . . ?
C53 C52 N7 105.3(3) . . ?
C53 C52 C37 134.4(3) . . ?
N8 C53 C57 120.2(3) . . ?
C52 C53 N8 110.9(3) . . ?
C52 C53 C57 128.9(3) . . ?
N7 C54 S4 110.8(3) . . ?
N8 C54 S4 136.1(3) . . ?
N8 C54 N7 113.1(3) . . ?
S4 C55 H55 123.3 . . ?
C56 C55 S4 113.4(3) . . ?
C56 C55 H55 123.3 . . ?
N7 C56 H56 124.2 . . ?
C55 C56 N7 111.6(3) . . ?
C55 C56 H56 124.2 . . ?
C58 C57 C53 122.7(3) . . ?
C62 C57 C53 120.3(3) . . ?
C62 C57 C58 117.0(4) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(4) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(4) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.6(4) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(4) . . ?
C61 C62 H62 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N2 0.2(4) . . . . ?
O1 C28 C29 C30 -180.0(4) . . . . ?
N1 C4 C5 C6 -7.0(5) . . . . ?
N1 C4 C5 C10 173.5(3) . . . . ?
N1 C4 C11 N2 0.1(4) . . . . ?
N1 C4 C11 C12 -173.9(3) . . . . ?
N2 C11 C12 C13 97.8(4) . . . . ?
N2 C11 C12 C24 -84.3(4) . . . . ?
N3 C13 C14 N4 0.9(4) . . . . ?
N3 C13 C14 C18 -179.8(3) . . . . ?
N3 C16 C17 S2 0.0(4) . . . . ?
N4 C14 C18 C19 0.7(6) . . . . ?
N4 C14 C18 C23 -179.7(3) . . . . ?
C1 S1 C3 N1 -179.8(4) . . . . ?
C1 S1 C3 N2 -0.9(3) . . . . ?
C2 N2 C3 S1 1.3(4) . . . . ?
C2 N2 C3 N1 -179.6(3) . . . . ?
C2 N2 C11 C4 180.0(4) . . . . ?
C2 N2 C11 C12 -5.1(6) . . . . ?
C3 S1 C1 C2 0.4(3) . . . . ?
C3 N1 C4 C5 -179.7(3) . . . . ?
C3 N1 C4 C11 0.4(4) . . . . ?
C3 N2 C2 C1 -1.0(4) . . . . ?
C3 N2 C11 C4 -0.4(3) . . . . ?
C3 N2 C11 C12 174.5(3) . . . . ?
C4 N1 C3 S1 178.2(3) . . . . ?
C4 N1 C3 N2 -0.7(4) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C4 C5 C10 C9 179.0(3) . . . . ?
C4 C11 C12 C13 -88.9(5) . . . . ?
C4 C11 C12 C24 89.0(5) . . . . ?
C5 C4 C11 N2 -179.9(3) . . . . ?
C5 C4 C11 C12 6.1(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C5 C10 C9 -0.5(5) . . . . ?
C6 C7 C8 C9 -1.5(6) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C8 C9 C10 C5 -0.7(6) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C11 N2 C2 C1 178.6(4) . . . . ?
C11 N2 C3 S1 -178.4(2) . . . . ?
C11 N2 C3 N1 0.7(4) . . . . ?
C11 C4 C5 C6 173.0(3) . . . . ?
C11 C4 C5 C10 -6.5(6) . . . . ?
C11 C12 C13 N3 -3.5(6) . . . . ?
C11 C12 C13 C14 174.3(3) . . . . ?
C11 C12 C24 C23 -175.5(3) . . . . ?
C11 C12 C24 C25 3.0(5) . . . . ?
C12 C13 C14 N4 -177.4(3) . . . . ?
C12 C13 C14 C18 1.9(5) . . . . ?
C12 C24 C25 C26 96.9(4) . . . . ?
C12 C24 C25 C30 -82.7(4) . . . . ?
C13 N3 C15 S2 -179.3(2) . . . . ?
C13 N3 C15 N4 0.2(4) . . . . ?
C13 N3 C16 C17 -179.3(4) . . . . ?
C13 C12 C24 C23 2.5(5) . . . . ?
C13 C12 C24 C25 -179.0(3) . . . . ?
C13 C14 C18 C19 -178.5(3) . . . . ?
C13 C14 C18 C23 1.1(5) . . . . ?
C14 N4 C15 S2 179.6(3) . . . . ?
C14 N4 C15 N3 0.3(4) . . . . ?
C14 C18 C19 C20 179.6(4) . . . . ?
C14 C18 C23 C22 179.4(3) . . . . ?
C14 C18 C23 C24 -2.2(5) . . . . ?
C15 S2 C17 C16 1.0(3) . . . . ?
C15 N3 C13 C12 177.5(4) . . . . ?
C15 N3 C13 C14 -0.6(4) . . . . ?
C15 N3 C16 C17 -1.3(5) . . . . ?
C15 N4 C14 C13 -0.7(4) . . . . ?
C15 N4 C14 C18 -180.0(4) . . . . ?
C16 N3 C13 C12 -4.4(7) . . . . ?
C16 N3 C13 C14 177.5(4) . . . . ?
C16 N3 C15 S2 2.1(4) . . . . ?
C16 N3 C15 N4 -178.4(3) . . . . ?
C17 S2 C15 N3 -1.7(3) . . . . ?
C17 S2 C15 N4 179.0(4) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C18 C23 C24 C12 0.4(5) . . . . ?
C18 C23 C24 C25 -178.1(3) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C19 C18 C23 C24 177.4(3) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C18 1.2(6) . . . . ?
C21 C22 C23 C24 -177.2(4) . . . . ?
C22 C23 C24 C12 178.7(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C18 C19 C20 -0.1(6) . . . . ?
C23 C24 C25 C26 -84.5(4) . . . . ?
C23 C24 C25 C30 95.8(4) . . . . ?
C24 C12 C13 N3 178.5(3) . . . . ?
C24 C12 C13 C14 -3.7(5) . . . . ?
C24 C25 C26 C27 -178.4(3) . . . . ?
C24 C25 C30 C29 179.0(3) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C26 C27 C28 O1 -179.4(3) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C30 C25 C26 C27 1.3(5) . . . . ?
C31 O1 C28 C27 171.4(4) . . . . ?
C31 O1 C28 C29 -8.6(6) . . . . ?
S3 C32 C33 N6 -0.3(5) . . . . ?
S4 C55 C56 N7 0.6(4) . . . . ?
O2 C48 C49 C50 179.9(4) . . . . ?
N5 C35 C36 N6 1.0(4) . . . . ?
N5 C35 C36 C37 -177.3(3) . . . . ?
N5 C35 C44 C39 178.7(4) . . . . ?
N5 C35 C44 C43 -1.9(6) . . . . ?
N6 C36 C37 C38 -179.0(3) . . . . ?
N6 C36 C37 C52 -0.6(6) . . . . ?
N7 C52 C53 N8 -0.4(4) . . . . ?
N7 C52 C53 C57 177.9(3) . . . . ?
N8 C53 C57 C58 -175.5(3) . . . . ?
N8 C53 C57 C62 4.8(5) . . . . ?
C32 S3 C34 N5 -180.0(4) . . . . ?
C32 S3 C34 N6 -1.0(3) . . . . ?
C33 N6 C34 S3 1.1(4) . . . . ?
C33 N6 C34 N5 -179.7(3) . . . . ?
C33 N6 C36 C35 179.0(4) . . . . ?
C33 N6 C36 C37 -2.9(7) . . . . ?
C34 S3 C32 C33 0.7(4) . . . . ?
C34 N5 C35 C36 -1.0(4) . . . . ?
C34 N5 C35 C44 179.5(4) . . . . ?
C34 N6 C33 C32 -0.5(5) . . . . ?
C34 N6 C36 C35 -0.6(4) . . . . ?
C34 N6 C36 C37 177.6(4) . . . . ?
C35 N5 C34 S3 179.6(3) . . . . ?
C35 N5 C34 N6 0.6(4) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
C35 C36 C37 C52 177.2(3) . . . . ?
C36 N6 C33 C32 179.9(4) . . . . ?
C36 N6 C34 S3 -179.2(2) . . . . ?
C36 N6 C34 N5 0.0(4) . . . . ?
C36 C35 C44 C39 -0.8(5) . . . . ?
C36 C35 C44 C43 178.6(4) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C36 C37 C38 C45 179.5(3) . . . . ?
C36 C37 C52 N7 -99.7(4) . . . . ?
C36 C37 C52 C53 81.8(5) . . . . ?
C37 C38 C39 C40 -176.3(3) . . . . ?
C37 C38 C39 C44 2.7(5) . . . . ?
C37 C38 C45 C46 -104.9(4) . . . . ?
C37 C38 C45 C50 76.6(5) . . . . ?
C37 C52 C53 N8 178.3(3) . . . . ?
C37 C52 C53 C57 -3.5(6) . . . . ?
C38 C37 C52 N7 78.6(4) . . . . ?
C38 C37 C52 C53 -99.9(5) . . . . ?
C38 C39 C40 C41 179.5(4) . . . . ?
C38 C39 C44 C35 -1.5(5) . . . . ?
C38 C39 C44 C43 179.0(3) . . . . ?
C38 C45 C46 C47 -178.3(3) . . . . ?
C38 C45 C50 C49 177.8(3) . . . . ?
C39 C38 C45 C46 75.9(5) . . . . ?
C39 C38 C45 C50 -102.6(4) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
C40 C39 C44 C35 177.4(3) . . . . ?
C40 C39 C44 C43 -2.0(5) . . . . ?
C40 C41 C42 C43 -2.3(7) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C35 -178.1(4) . . . . ?
C42 C43 C44 C39 1.4(6) . . . . ?
C44 C35 C36 N6 -179.4(3) . . . . ?
C44 C35 C36 C37 2.3(5) . . . . ?
C44 C39 C40 C41 0.6(6) . . . . ?
C45 C38 C39 C40 3.0(5) . . . . ?
C45 C38 C39 C44 -178.1(3) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C46 C45 C50 C49 -0.8(5) . . . . ?
C46 C47 C48 O2 179.6(3) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C45 0.5(6) . . . . ?
C50 C45 C46 C47 0.3(5) . . . . ?
C51 O2 C48 C47 -170.8(4) . . . . ?
C51 O2 C48 C49 9.5(6) . . . . ?
C52 N7 C54 S4 178.3(2) . . . . ?
C52 N7 C54 N8 -0.8(4) . . . . ?
C52 N7 C56 C55 -180.0(4) . . . . ?
C52 C37 C38 C39 -179.6(3) . . . . ?
C52 C37 C38 C45 1.1(5) . . . . ?
C52 C53 C57 C58 6.4(6) . . . . ?
C52 C53 C57 C62 -173.3(4) . . . . ?
C53 N8 C54 S4 -178.3(3) . . . . ?
C53 N8 C54 N7 0.5(4) . . . . ?
C53 C57 C58 C59 179.0(4) . . . . ?
C53 C57 C62 C61 -179.3(4) . . . . ?
C54 S4 C55 C56 -1.7(3) . . . . ?
C54 N7 C52 C37 -178.2(3) . . . . ?
C54 N7 C52 C53 0.7(4) . . . . ?
C54 N7 C56 C55 1.2(4) . . . . ?
C54 N8 C53 C52 -0.1(4) . . . . ?
C54 N8 C53 C57 -178.5(3) . . . . ?
C55 S4 C54 N7 2.3(3) . . . . ?
C55 S4 C54 N8 -178.9(4) . . . . ?
C56 N7 C52 C37 2.9(6) . . . . ?
C56 N7 C52 C53 -178.2(4) . . . . ?
C56 N7 C54 S4 -2.5(4) . . . . ?
C56 N7 C54 N8 178.4(3) . . . . ?
C57 C58 C59 C60 0.6(6) . . . . ?
C58 C57 C62 C61 1.0(6) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C60 C61 C62 C57 -0.1(6) . . . . ?
C62 C57 C58 C59 -1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
