# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_q1
_audit_block_doi                 10.5517/cc11y617
_database_code_depnum_ccdc_archive 'CCDC 981368'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201409767 2015
_audit_update_record             
;
2014-01-14 deposited with the CCDC.	2020-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H49 Cl3 N4 O4 S4'
_chemical_formula_weight         1280.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.2612(2)
_cell_length_b                   9.66390(10)
_cell_length_c                   23.6550(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6003.30(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8964
_cell_measurement_theta_min      3.8300
_cell_measurement_theta_max      66.7450

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_T_max  0.4528
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_reflns_number            15742
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         66.92
_reflns_number_total             8572
_reflns_number_gt                8300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1390P)²+3.3021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.523(18)
_refine_ls_number_reflns         8572
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22978(16) 0.2427(5) 0.8079(2) 0.0304(10) Uani 1 1 d . . .
C2 C 0.23152(19) 0.2447(6) 0.8657(3) 0.0445(14) Uani 1 1 d . . .
H2 H 0.2629 0.2458 0.8857 0.053 Uiso 1 1 calc R . .
C3 C 0.1851(2) 0.2450(6) 0.8934(3) 0.0503(15) Uani 1 1 d . . .
H3 H 0.1846 0.2460 0.9335 0.060 Uiso 1 1 calc R . .
C4 C 0.13889(17) 0.2439(5) 0.8637(3) 0.0397(12) Uani 1 1 d . . .
H4 H 0.1077 0.2425 0.8840 0.048 Uiso 1 1 calc R . .
C5 C 0.13804(17) 0.2448(5) 0.8062(3) 0.0354(11) Uani 1 1 d . . .
H5 H 0.1065 0.2461 0.7865 0.043 Uiso 1 1 calc R . .
C6 C 0.18339(15) 0.2439(4) 0.7767(2) 0.0300(10) Uani 1 1 d . . .
C7 C 0.19716(16) 0.2445(4) 0.7177(2) 0.0295(10) Uani 1 1 d . . .
C8 C 0.16945(18) 0.2433(5) 0.6673(3) 0.0374(11) Uani 1 1 d . . .
H8 H 0.1333 0.2417 0.6681 0.045 Uiso 1 1 calc R . .
C9 C 0.1950(2) 0.2443(5) 0.6166(3) 0.0430(12) Uani 1 1 d . . .
H9 H 0.1758 0.2433 0.5825 0.052 Uiso 1 1 calc R . .
C10 C 0.2474(2) 0.2466(5) 0.6134(3) 0.0458(13) Uani 1 1 d . . .
H10 H 0.2636 0.2462 0.5775 0.055 Uiso 1 1 calc R . .
C11 C 0.27729(18) 0.2498(4) 0.6634(2) 0.0338(11) Uani 1 1 d . . .
H11 H 0.3134 0.2533 0.6619 0.041 Uiso 1 1 calc R . .
C12 C 0.25154(16) 0.2476(4) 0.7147(2) 0.0266(9) Uani 1 1 d . . .
C13 C 0.32315(16) 0.2517(4) 0.7842(2) 0.0262(9) Uani 1 1 d . . .
C14 C 0.34751(17) 0.3774(5) 0.7877(3) 0.0437(13) Uani 1 1 d . . .
H14 H 0.3297 0.4608 0.7799 0.052 Uiso 1 1 calc R . .
C15 C 0.39877(17) 0.3805(5) 0.8027(3) 0.0414(12) Uani 1 1 d . . .
H15 H 0.4160 0.4665 0.8061 0.050 Uiso 1 1 calc R . .
C16 C 0.42425(16) 0.2594(4) 0.8126(2) 0.0255(9) Uani 1 1 d . . .
C17 C 0.40004(16) 0.1331(5) 0.8086(2) 0.0344(10) Uani 1 1 d . . .
H17 H 0.4183 0.0498 0.8153 0.041 Uiso 1 1 calc R . .
C18 C 0.34898(18) 0.1293(5) 0.7948(2) 0.0342(10) Uani 1 1 d . . .
H18 H 0.3316 0.0432 0.7925 0.041 Uiso 1 1 calc R . .
C19 C 0.50140(19) 0.0666(5) 1.1103(2) 0.0348(10) Uani 1 1 d . . .
C20 C 0.46986(19) -0.0082(5) 1.1461(2) 0.0383(10) Uani 1 1 d . . .
C21 C 0.4876(3) -0.1195(5) 1.1756(2) 0.0494(13) Uani 1 1 d . . .
H21 H 0.4660 -0.1679 1.2010 0.059 Uiso 1 1 calc R . .
C22 C 0.5384(3) -0.1616(6) 1.1677(3) 0.0622(17) Uani 1 1 d . . .
H22 H 0.5510 -0.2411 1.1868 0.075 Uiso 1 1 calc R . .
C23 C 0.5701(2) -0.0870(7) 1.1321(3) 0.0572(15) Uani 1 1 d . . .
H23 H 0.6044 -0.1151 1.1271 0.069 Uiso 1 1 calc R . .
C24 C 0.5520(2) 0.0278(6) 1.1038(3) 0.0468(12) Uani 1 1 d . . .
H24 H 0.5740 0.0799 1.0800 0.056 Uiso 1 1 calc R . .
C25 C 0.45719(16) 0.2822(5) 1.1223(2) 0.0297(9) Uani 1 1 d . . .
C26 C 0.4727(2) 0.4176(5) 1.1295(2) 0.0409(11) Uani 1 1 d . . .
H26 H 0.5001 0.4531 1.1078 0.049 Uiso 1 1 calc R . .
C27 C 0.4479(2) 0.5022(5) 1.1685(3) 0.0471(12) Uani 1 1 d . . .
H27 H 0.4583 0.5956 1.1733 0.057 Uiso 1 1 calc R . .
C28 C 0.4078(2) 0.4485(5) 1.2003(2) 0.0468(12) Uani 1 1 d . . .
H28 H 0.3897 0.5073 1.2254 0.056 Uiso 1 1 calc R . .
C29 C 0.39437(18) 0.3128(6) 1.1958(2) 0.0419(11) Uani 1 1 d . . .
H29 H 0.3682 0.2761 1.2191 0.050 Uiso 1 1 calc R . .
C30 C 0.41920(17) 0.2283(4) 1.1570(2) 0.0320(10) Uani 1 1 d . . .
C31 C 0.48176(16) 0.2078(5) 1.0256(2) 0.0319(9) Uani 1 1 d . . .
C32 C 0.49523(17) 0.0971(5) 0.9899(2) 0.0328(9) Uani 1 1 d . . .
H32 H 0.5034 0.0096 1.0058 0.039 Uiso 1 1 calc R . .
C33 C 0.49665(16) 0.1150(4) 0.9320(2) 0.0293(9) Uani 1 1 d . . .
H33 H 0.5048 0.0387 0.9084 0.035 Uiso 1 1 calc R . .
C34 C 0.48624(15) 0.2431(4) 0.9078(2) 0.0227(9) Uani 1 1 d . . .
C35 C 0.47073(17) 0.3528(5) 0.9430(2) 0.0328(9) Uani 1 1 d . . .
H35 H 0.4619 0.4398 0.9270 0.039 Uiso 1 1 calc R . .
C36 C 0.46836(18) 0.3336(5) 1.0009(2) 0.0356(10) Uani 1 1 d . . .
H36 H 0.4574 0.4077 1.0243 0.043 Uiso 1 1 calc R . .
C37 C 0.49874(17) 0.2647(4) 0.4245(2) 0.0279(10) Uani 1 1 d . . .
C38 C 0.47275(17) 0.2747(5) 0.4743(2) 0.0313(10) Uani 1 1 d . . .
H38 H 0.4366 0.2712 0.4752 0.038 Uiso 1 1 calc R . .
C39 C 0.5012(2) 0.2902(5) 0.5241(2) 0.0410(11) Uani 1 1 d . . .
H39 H 0.4845 0.3003 0.5594 0.049 Uiso 1 1 calc R . .
C40 C 0.5553(2) 0.2907(6) 0.5211(3) 0.0458(12) Uani 1 1 d . . .
H40 H 0.5745 0.2990 0.5550 0.055 Uiso 1 1 calc R . .
C41 C 0.57994(18) 0.2798(5) 0.4720(2) 0.0371(11) Uani 1 1 d . . .
H41 H 0.6161 0.2816 0.4714 0.044 Uiso 1 1 calc R . .
C42 C 0.55255(17) 0.2659(4) 0.4213(2) 0.0310(10) Uani 1 1 d . . .
C43 C 0.56641(17) 0.2512(4) 0.3619(2) 0.0320(11) Uani 1 1 d . . .
C44 C 0.61281(17) 0.2475(4) 0.3322(3) 0.0352(11) Uani 1 1 d . . .
H44 H 0.6443 0.2564 0.3516 0.042 Uiso 1 1 calc R . .
C45 C 0.61161(18) 0.2310(5) 0.2755(3) 0.0426(13) Uani 1 1 d . . .
H45 H 0.6427 0.2282 0.2551 0.051 Uiso 1 1 calc R . .
C46 C 0.5651(2) 0.2177(6) 0.2458(3) 0.0451(12) Uani 1 1 d . . .
H46 H 0.5656 0.2058 0.2060 0.054 Uiso 1 1 calc R . .
C47 C 0.51868(17) 0.2220(6) 0.2742(2) 0.0400(12) Uani 1 1 d . . .
H47 H 0.4872 0.2140 0.2547 0.048 Uiso 1 1 calc R . .
C48 C 0.52051(16) 0.2383(4) 0.3314(2) 0.0286(9) Uani 1 1 d . . .
C49 C 0.42685(16) 0.2451(4) 0.3556(2) 0.0289(10) Uani 1 1 d . . .
C50 C 0.39842(16) 0.3667(5) 0.3598(2) 0.0332(10) Uani 1 1 d . . .
H50 H 0.4140 0.4503 0.3720 0.040 Uiso 1 1 calc R . .
C51 C 0.34677(16) 0.3637(5) 0.3458(2) 0.0317(9) Uani 1 1 d . . .
H51 H 0.3269 0.4456 0.3476 0.038 Uiso 1 1 calc R . .
C52 C 0.32510(15) 0.2410(4) 0.3294(2) 0.0254(9) Uani 1 1 d . . .
C53 C 0.35312(17) 0.1189(4) 0.3257(2) 0.0348(10) Uani 1 1 d . . .
H53 H 0.3372 0.0348 0.3148 0.042 Uiso 1 1 calc R . .
C54 C 0.40513(16) 0.1226(5) 0.3384(2) 0.0343(10) Uani 1 1 d . . .
H54 H 0.4253 0.0413 0.3352 0.041 Uiso 1 1 calc R . .
C55 C 0.28660(17) 0.1834(5) 0.0231(2) 0.0361(10) Uani 1 1 d . . .
C56 C 0.32498(18) 0.2416(5) -0.0100(2) 0.0346(10) Uani 1 1 d . . .
C57 C 0.35348(18) 0.1577(6) -0.0463(3) 0.0474(13) Uani 1 1 d . . .
H57 H 0.3806 0.1971 -0.0675 0.057 Uiso 1 1 calc R . .
C58 C 0.3429(2) 0.0199(6) -0.0517(3) 0.0534(14) Uani 1 1 d . . .
H58 H 0.3621 -0.0358 -0.0770 0.064 Uiso 1 1 calc R . .
C59 C 0.3040(2) -0.0380(6) -0.0198(3) 0.0483(12) Uani 1 1 d . . .
H59 H 0.2966 -0.1340 -0.0229 0.058 Uiso 1 1 calc R . .
C60 C 0.2757(2) 0.0450(5) 0.0167(3) 0.0440(12) Uani 1 1 d . . .
H60 H 0.2485 0.0054 0.0376 0.053 Uiso 1 1 calc R . .
C61 C 0.23854(19) 0.3935(5) 0.0327(2) 0.0377(10) Uani 1 1 d . . .
C62 C 0.1873(2) 0.4305(5) 0.0376(3) 0.0454(12) Uani 1 1 d . . .
H62 H 0.1654 0.3789 0.0616 0.054 Uiso 1 1 calc R . .
C63 C 0.1686(2) 0.5423(7) 0.0077(3) 0.0580(16) Uani 1 1 d . . .
H63 H 0.1337 0.5674 0.0109 0.070 Uiso 1 1 calc R . .
C64 C 0.2004(3) 0.6165(6) -0.0267(2) 0.0587(16) Uani 1 1 d . . .
H64 H 0.1876 0.6945 -0.0466 0.070 Uiso 1 1 calc R . .
C65 C 0.2508(3) 0.5798(6) -0.0328(2) 0.0512(14) Uani 1 1 d . . .
H65 H 0.2722 0.6304 -0.0578 0.061 Uiso 1 1 calc R . .
C66 C 0.2703(2) 0.4684(5) -0.0025(2) 0.0392(11) Uani 1 1 d . . .
C67 C 0.25947(16) 0.2612(5) 0.1186(2) 0.0312(10) Uani 1 1 d . . .
C68 C 0.25059(17) 0.3796(4) 0.1517(2) 0.0348(10) Uani 1 1 d . . .
H68 H 0.2441 0.4656 0.1336 0.042 Uiso 1 1 calc R . .
C69 C 0.25108(16) 0.3733(4) 0.2095(2) 0.0305(9) Uani 1 1 d . . .
H69 H 0.2455 0.4547 0.2312 0.037 Uiso 1 1 calc R . .
C70 C 0.25988(16) 0.2461(4) 0.2370(2) 0.0266(10) Uani 1 1 d . . .
C71 C 0.26981(17) 0.1294(5) 0.2041(2) 0.0355(10) Uani 1 1 d . . .
H71 H 0.2763 0.0433 0.2221 0.043 Uiso 1 1 calc R . .
C72 C 0.27036(18) 0.1369(5) 0.1462(2) 0.0382(11) Uani 1 1 d . . .
H72 H 0.2782 0.0568 0.1246 0.046 Uiso 1 1 calc R . .
C73 C 0.1387(3) 0.0642(8) 0.0626(5) 0.089(3) Uani 1 1 d . . .
H73 H 0.1719 0.1103 0.0542 0.106 Uiso 1 1 calc R . .
Cl1 Cl 0.09183(7) 0.1358(2) 0.01968(13) 0.0907(6) Uani 1 1 d . . .
Cl2 Cl 0.14420(8) -0.11443(19) 0.04786(12) 0.0905(7) Uani 1 1 d . . .
Cl3 Cl 0.12329(12) 0.0917(5) 0.13329(15) 0.1396(13) Uani 1 1 d . . .
N1 N 0.27031(13) 0.2476(4) 0.76897(19) 0.0292(9) Uani 1 1 d . . .
N2 N 0.48196(15) 0.1878(4) 1.08386(17) 0.0344(8) Uani 1 1 d . . .
N3 N 0.47961(14) 0.2488(4) 0.37018(19) 0.0299(8) Uani 1 1 d . . .
N4 N 0.25732(16) 0.2708(4) 0.0593(2) 0.0391(10) Uani 1 1 d . . .
O1 O 0.51475(11) 0.1474(4) 0.81134(15) 0.0391(8) Uani 1 1 d . . .
O2 O 0.50827(11) 0.4039(4) 0.82315(16) 0.0395(8) Uani 1 1 d . . .
O3 O 0.24011(11) 0.1025(4) 0.32588(16) 0.0422(8) Uani 1 1 d . . .
O4 O 0.23581(11) 0.3595(4) 0.33257(16) 0.0391(8) Uani 1 1 d . . .
S1 S 0.48908(3) 0.26560(11) 0.83468(5) 0.0281(3) Uani 1 1 d . . .
S2 S 0.40571(5) 0.04923(13) 1.15396(6) 0.0465(3) Uani 1 1 d . . .
S3 S 0.25974(4) 0.23678(11) 0.31042(5) 0.0296(3) Uani 1 1 d . . .
S4 S 0.33522(5) 0.42140(13) -0.00813(7) 0.0481(3) 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 1.368(9) . ?
C1 N1 1.408(6) . ?
C1 C6 1.424(6) . ?
C2 C3 1.382(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.360(9) . ?
C5 C6 1.380(7) . ?
C6 C7 1.443(8) . ?
C7 C8 1.396(8) . ?
C7 C12 1.430(6) . ?
C8 C9 1.375(9) . ?
C9 C10 1.377(8) . ?
C10 C11 1.422(9) . ?
C11 C12 1.389(8) . ?
C12 N1 1.375(7) . ?
C13 C14 1.376(6) . ?
C13 C18 1.386(6) . ?
C13 N1 1.434(5) . ?
C14 C15 1.393(6) . ?
C15 C16 1.368(6) . ?
C16 C17 1.379(6) . ?
C16 S1 1.782(4) . ?
C17 C18 1.381(6) . ?
C19 C20 1.388(7) . ?
C19 C24 1.389(7) . ?
C19 N2 1.423(6) . ?
C20 C21 1.363(7) . ?
C20 S2 1.783(5) . ?
C21 C22 1.408(10) . ?
C22 C23 1.385(10) . ?
C23 C24 1.381(8) . ?
C25 C26 1.381(7) . ?
C25 C30 1.393(6) . ?
C25 N2 1.443(6) . ?
C26 C27 1.393(8) . ?
C27 C28 1.395(8) . ?
C28 C29 1.363(8) . ?
C29 C30 1.391(7) . ?
C30 S2 1.768(4) . ?
C31 N2 1.391(7) . ?
C31 C36 1.395(7) . ?
C31 C32 1.408(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.391(6) . ?
C34 C35 1.408(6) . ?
C34 S1 1.746(5) . ?
C35 C36 1.383(7) . ?
C37 C38 1.365(7) . ?
C37 N3 1.388(7) . ?
C37 C42 1.415(6) . ?
C38 C39 1.403(8) . ?
C39 C40 1.423(8) . ?
C40 C41 1.332(8) . ?
C41 C42 1.406(7) . ?
C42 C43 1.459(8) . ?
C43 C44 1.406(7) . ?
C43 C48 1.410(7) . ?
C44 C45 1.351(9) . ?
C45 C46 1.414(8) . ?
C46 C47 1.393(7) . ?
C47 C48 1.363(8) . ?
C48 N3 1.416(6) . ?
C49 C54 1.376(6) . ?
C49 C50 1.396(6) . ?
C49 N3 1.428(6) . ?
C50 C51 1.396(6) . ?
C51 C52 1.371(6) . ?
C52 C53 1.393(6) . ?
C52 S3 1.775(4) . ?
C53 C54 1.399(6) . ?
C55 C60 1.376(7) . ?
C55 C56 1.395(7) . ?
C55 N4 1.427(6) . ?
C56 C57 1.398(7) . ?
C56 S4 1.758(4) . ?
C57 C58 1.366(8) . ?
C58 C59 1.389(9) . ?
C59 C60 1.393(8) . ?
C61 C66 1.383(7) . ?
C61 C62 1.396(7) . ?
C61 N4 1.430(6) . ?
C62 C63 1.383(8) . ?
C63 C64 1.369(10) . ?
C64 C65 1.379(10) . ?
C65 C66 1.392(8) . ?
C66 S4 1.768(5) . ?
C67 C72 1.396(7) . ?
C67 C68 1.405(7) . ?
C67 N4 1.408(8) . ?
C68 C69 1.370(7) . ?
C69 C70 1.409(6) . ?
C70 C71 1.394(7) . ?
C70 S3 1.740(6) . ?
C71 C72 1.371(8) . ?
C73 Cl1 1.739(10) . ?
C73 Cl3 1.741(12) . ?
C73 Cl2 1.767(8) . ?
O1 S1 1.436(3) . ?
O2 S1 1.454(3) . ?
O3 S3 1.443(4) . ?
O4 S3 1.441(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 128.9(4) . . ?
C2 C1 C6 123.1(5) . . ?
N1 C1 C6 107.9(4) . . ?
C1 C2 C3 116.3(5) . . ?
C2 C3 C4 121.7(6) . . ?
C5 C4 C3 121.0(5) . . ?
C4 C5 C6 119.4(5) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 134.8(5) . . ?
C1 C6 C7 106.7(4) . . ?
C8 C7 C12 118.6(5) . . ?
C8 C7 C6 134.1(4) . . ?
C12 C7 C6 107.3(4) . . ?
C9 C8 C7 119.4(4) . . ?
C8 C9 C10 122.4(6) . . ?
C9 C10 C11 120.4(6) . . ?
C12 C11 C10 117.3(4) . . ?
N1 C12 C11 129.9(4) . . ?
N1 C12 C7 108.2(4) . . ?
C11 C12 C7 122.0(5) . . ?
C14 C13 C18 121.0(4) . . ?
C14 C13 N1 119.3(4) . . ?
C18 C13 N1 119.7(4) . . ?
C13 C14 C15 118.9(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 S1 119.2(3) . . ?
C17 C16 S1 119.3(3) . . ?
C16 C17 C18 119.2(4) . . ?
C17 C18 C13 119.7(4) . . ?
C20 C19 C24 119.9(5) . . ?
C20 C19 N2 118.9(4) . . ?
C24 C19 N2 121.1(5) . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 S2 121.0(4) . . ?
C19 C20 S2 117.7(4) . . ?
C20 C21 C22 119.0(5) . . ?
C23 C22 C21 119.9(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C19 119.4(5) . . ?
C26 C25 C30 119.6(4) . . ?
C26 C25 N2 122.9(4) . . ?
C30 C25 N2 117.3(4) . . ?
C25 C26 C27 120.0(5) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 120.8(5) . . ?
C28 C29 C30 119.7(5) . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 S2 120.5(4) . . ?
C25 C30 S2 119.0(3) . . ?
N2 C31 C36 122.5(4) . . ?
N2 C31 C32 119.2(4) . . ?
C36 C31 C32 118.3(4) . . ?
C33 C32 C31 120.5(4) . . ?
C32 C33 C34 120.9(4) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 S1 120.7(3) . . ?
C35 C34 S1 120.3(3) . . ?
C36 C35 C34 119.8(4) . . ?
C35 C36 C31 121.4(4) . . ?
C38 C37 N3 128.7(4) . . ?
C38 C37 C42 123.0(5) . . ?
N3 C37 C42 108.3(4) . . ?
C37 C38 C39 117.8(4) . . ?
C38 C39 C40 119.4(5) . . ?
C41 C40 C39 121.8(5) . . ?
C40 C41 C42 120.2(4) . . ?
C41 C42 C37 117.8(5) . . ?
C41 C42 C43 134.8(4) . . ?
C37 C42 C43 107.4(4) . . ?
C44 C43 C48 118.9(5) . . ?
C44 C43 C42 134.4(5) . . ?
C48 C43 C42 106.7(4) . . ?
C45 C44 C43 118.5(5) . . ?
C44 C45 C46 121.6(5) . . ?
C47 C46 C45 120.9(5) . . ?
C48 C47 C46 116.8(5) . . ?
C47 C48 C43 123.2(5) . . ?
C47 C48 N3 128.6(4) . . ?
C43 C48 N3 108.1(4) . . ?
C54 C49 C50 121.6(4) . . ?
C54 C49 N3 119.7(4) . . ?
C50 C49 N3 118.7(4) . . ?
C49 C50 C51 119.0(4) . . ?
C52 C51 C50 119.2(4) . . ?
C51 C52 C53 122.0(4) . . ?
C51 C52 S3 119.5(3) . . ?
C53 C52 S3 118.4(3) . . ?
C52 C53 C54 118.7(4) . . ?
C49 C54 C53 119.3(4) . . ?
C60 C55 C56 118.7(4) . . ?
C60 C55 N4 121.9(4) . . ?
C56 C55 N4 119.2(4) . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 S4 119.7(4) . . ?
C57 C56 S4 120.5(4) . . ?
C58 C57 C56 121.0(5) . . ?
C57 C58 C59 119.4(5) . . ?
C58 C59 C60 119.8(5) . . ?
C55 C60 C59 121.2(5) . . ?
C66 C61 C62 119.8(5) . . ?
C66 C61 N4 119.3(4) . . ?
C62 C61 N4 120.5(5) . . ?
C63 C62 C61 120.0(5) . . ?
C64 C63 C62 119.7(5) . . ?
C63 C64 C65 121.0(5) . . ?
C64 C65 C66 119.9(6) . . ?
C61 C66 C65 119.5(5) . . ?
C61 C66 S4 119.5(4) . . ?
C65 C66 S4 120.9(4) . . ?
C72 C67 C68 118.3(5) . . ?
C72 C67 N4 122.0(4) . . ?
C68 C67 N4 119.7(4) . . ?
C69 C68 C67 121.2(4) . . ?
C68 C69 C70 120.0(4) . . ?
C71 C70 C69 118.6(5) . . ?
C71 C70 S3 121.1(3) . . ?
C69 C70 S3 120.3(4) . . ?
C72 C71 C70 121.1(4) . . ?
C71 C72 C67 120.6(5) . . ?
Cl1 C73 Cl3 109.6(4) . . ?
Cl1 C73 Cl2 109.4(5) . . ?
Cl3 C73 Cl2 111.0(6) . . ?
C12 N1 C1 109.9(4) . . ?
C12 N1 C13 125.5(4) . . ?
C1 N1 C13 124.6(4) . . ?
C31 N2 C19 123.4(4) . . ?
C31 N2 C25 122.3(4) . . ?
C19 N2 C25 113.9(4) . . ?
C37 N3 C48 109.4(4) . . ?
C37 N3 C49 125.3(4) . . ?
C48 N3 C49 125.3(4) . . ?
C67 N4 C55 122.5(4) . . ?
C67 N4 C61 120.4(4) . . ?
C55 N4 C61 114.4(4) . . ?
O1 S1 O2 119.7(2) . . ?
O1 S1 C34 107.6(2) . . ?
O2 S1 C34 108.4(2) . . ?
O1 S1 C16 107.98(19) . . ?
O2 S1 C16 107.87(18) . . ?
C34 S1 C16 104.2(2) . . ?
C30 S2 C20 96.9(2) . . ?
O4 S3 O3 119.5(2) . . ?
O4 S3 C70 108.8(2) . . ?
O3 S3 C70 107.5(2) . . ?
O4 S3 C52 108.1(2) . . ?
O3 S3 C52 107.59(19) . . ?
C70 S3 C52 104.4(2) . . ?
C56 S4 C66 96.2(2) . . ?

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
N1 C1 C2 C3 177.2(5) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
N1 C1 C6 C5 -177.7(4) . . . . ?
C2 C1 C6 C7 178.6(5) . . . . ?
N1 C1 C6 C7 2.0(5) . . . . ?
C5 C6 C7 C8 -1.7(9) . . . . ?
C1 C6 C7 C8 178.7(5) . . . . ?
C5 C6 C7 C12 178.0(5) . . . . ?
C1 C6 C7 C12 -1.6(5) . . . . ?
C12 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 N1 178.9(4) . . . . ?
C10 C11 C12 C7 -1.0(6) . . . . ?
C8 C7 C12 N1 -179.7(4) . . . . ?
C6 C7 C12 N1 0.5(5) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C6 C7 C12 C11 -179.6(4) . . . . ?
C18 C13 C14 C15 -0.8(9) . . . . ?
N1 C13 C14 C15 179.7(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C14 C15 C16 S1 -177.4(5) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
S1 C16 C17 C18 176.1(4) . . . . ?
C16 C17 C18 C13 1.1(8) . . . . ?
C14 C13 C18 C17 -0.5(8) . . . . ?
N1 C13 C18 C17 179.0(5) . . . . ?
C24 C19 C20 C21 0.3(8) . . . . ?
N2 C19 C20 C21 -175.4(5) . . . . ?
C24 C19 C20 S2 178.5(4) . . . . ?
N2 C19 C20 S2 2.9(6) . . . . ?
C19 C20 C21 C22 -2.3(8) . . . . ?
S2 C20 C21 C22 179.6(4) . . . . ?
C20 C21 C22 C23 2.4(9) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C19 -1.4(9) . . . . ?
C20 C19 C24 C23 1.5(8) . . . . ?
N2 C19 C24 C23 177.1(5) . . . . ?
C30 C25 C26 C27 -4.4(8) . . . . ?
N2 C25 C26 C27 -178.2(5) . . . . ?
C25 C26 C27 C28 0.4(9) . . . . ?
C26 C27 C28 C29 3.5(9) . . . . ?
C27 C28 C29 C30 -3.3(8) . . . . ?
C28 C29 C30 C25 -0.8(8) . . . . ?
C28 C29 C30 S2 175.4(4) . . . . ?
C26 C25 C30 C29 4.7(7) . . . . ?
N2 C25 C30 C29 178.8(4) . . . . ?
C26 C25 C30 S2 -171.6(4) . . . . ?
N2 C25 C30 S2 2.6(6) . . . . ?
N2 C31 C32 C33 -178.3(4) . . . . ?
C36 C31 C32 C33 2.1(7) . . . . ?
C31 C32 C33 C34 1.8(7) . . . . ?
C32 C33 C34 C35 -4.3(6) . . . . ?
C32 C33 C34 S1 179.0(3) . . . . ?
C33 C34 C35 C36 2.9(6) . . . . ?
S1 C34 C35 C36 179.7(4) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
N2 C31 C36 C35 177.0(4) . . . . ?
C32 C31 C36 C35 -3.4(7) . . . . ?
N3 C37 C38 C39 179.9(4) . . . . ?
C42 C37 C38 C39 1.7(6) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C41 1.5(8) . . . . ?
C39 C40 C41 C42 -0.7(8) . . . . ?
C40 C41 C42 C37 0.4(7) . . . . ?
C40 C41 C42 C43 -179.6(5) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
N3 C37 C42 C41 -179.4(4) . . . . ?
C38 C37 C42 C43 179.1(4) . . . . ?
N3 C37 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 -1.2(9) . . . . ?
C37 C42 C43 C44 178.8(4) . . . . ?
C41 C42 C43 C48 178.6(5) . . . . ?
C37 C42 C43 C48 -1.4(5) . . . . ?
C48 C43 C44 C45 -0.3(6) . . . . ?
C42 C43 C44 C45 179.4(5) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C45 C46 C47 C48 -0.5(8) . . . . ?
C46 C47 C48 C43 0.3(8) . . . . ?
C46 C47 C48 N3 178.6(5) . . . . ?
C44 C43 C48 C47 0.1(7) . . . . ?
C42 C43 C48 C47 -179.7(5) . . . . ?
C44 C43 C48 N3 -178.5(4) . . . . ?
C42 C43 C48 N3 1.7(5) . . . . ?
C54 C49 C50 C51 -0.4(8) . . . . ?
N3 C49 C50 C51 -179.8(4) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C50 C51 C52 S3 -179.0(4) . . . . ?
C51 C52 C53 C54 -1.0(8) . . . . ?
S3 C52 C53 C54 177.5(4) . . . . ?
C50 C49 C54 C53 -1.1(8) . . . . ?
N3 C49 C54 C53 178.2(5) . . . . ?
C52 C53 C54 C49 1.8(8) . . . . ?
C60 C55 C56 C57 -3.7(8) . . . . ?
N4 C55 C56 C57 -179.1(5) . . . . ?
C60 C55 C56 S4 173.4(4) . . . . ?
N4 C55 C56 S4 -1.9(7) . . . . ?
C55 C56 C57 C58 2.8(9) . . . . ?
S4 C56 C57 C58 -174.3(5) . . . . ?
C56 C57 C58 C59 -1.2(10) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C56 C55 C60 C59 3.3(8) . . . . ?
N4 C55 C60 C59 178.5(5) . . . . ?
C58 C59 C60 C55 -1.8(9) . . . . ?
C66 C61 C62 C63 -0.4(8) . . . . ?
N4 C61 C62 C63 -174.1(5) . . . . ?
C61 C62 C63 C64 -0.1(9) . . . . ?
C62 C63 C64 C65 1.4(9) . . . . ?
C63 C64 C65 C66 -2.1(9) . . . . ?
C62 C61 C66 C65 -0.2(8) . . . . ?
N4 C61 C66 C65 173.5(5) . . . . ?
C62 C61 C66 S4 179.7(4) . . . . ?
N4 C61 C66 S4 -6.6(7) . . . . ?
C64 C65 C66 C61 1.4(8) . . . . ?
C64 C65 C66 S4 -178.4(4) . . . . ?
C72 C67 C68 C69 -1.8(7) . . . . ?
N4 C67 C68 C69 178.3(4) . . . . ?
C67 C68 C69 C70 -0.9(7) . . . . ?
C68 C69 C70 C71 2.3(6) . . . . ?
C68 C69 C70 S3 -179.1(4) . . . . ?
C69 C70 C71 C72 -0.9(7) . . . . ?
S3 C70 C71 C72 -179.4(4) . . . . ?
C70 C71 C72 C67 -1.9(7) . . . . ?
C68 C67 C72 C71 3.2(7) . . . . ?
N4 C67 C72 C71 -176.9(4) . . . . ?
C11 C12 N1 C1 -179.1(4) . . . . ?
C7 C12 N1 C1 0.8(5) . . . . ?
C11 C12 N1 C13 0.8(7) . . . . ?
C7 C12 N1 C13 -179.3(4) . . . . ?
C2 C1 N1 C12 -178.1(5) . . . . ?
C6 C1 N1 C12 -1.8(5) . . . . ?
C2 C1 N1 C13 2.0(8) . . . . ?
C6 C1 N1 C13 178.3(4) . . . . ?
C14 C13 N1 C12 85.0(6) . . . . ?
C18 C13 N1 C12 -94.5(6) . . . . ?
C14 C13 N1 C1 -95.1(6) . . . . ?
C18 C13 N1 C1 85.4(6) . . . . ?
C36 C31 N2 C19 -171.9(4) . . . . ?
C32 C31 N2 C19 8.5(7) . . . . ?
C36 C31 N2 C25 15.1(7) . . . . ?
C32 C31 N2 C25 -164.5(4) . . . . ?
C20 C19 N2 C31 -124.0(5) . . . . ?
C24 C19 N2 C31 60.4(7) . . . . ?
C20 C19 N2 C25 49.4(6) . . . . ?
C24 C19 N2 C25 -126.2(5) . . . . ?
C26 C25 N2 C31 -64.9(7) . . . . ?
C30 C25 N2 C31 121.1(5) . . . . ?
C26 C25 N2 C19 121.5(5) . . . . ?
C30 C25 N2 C19 -52.4(6) . . . . ?
C38 C37 N3 C48 -177.9(4) . . . . ?
C42 C37 N3 C48 0.5(5) . . . . ?
C38 C37 N3 C49 2.7(7) . . . . ?
C42 C37 N3 C49 -178.9(4) . . . . ?
C47 C48 N3 C37 -179.9(5) . . . . ?
C43 C48 N3 C37 -1.4(5) . . . . ?
C47 C48 N3 C49 -0.5(7) . . . . ?
C43 C48 N3 C49 178.0(4) . . . . ?
C54 C49 N3 C37 -109.2(5) . . . . ?
C50 C49 N3 C37 70.1(6) . . . . ?
C54 C49 N3 C48 71.5(6) . . . . ?
C50 C49 N3 C48 -109.1(5) . . . . ?
C72 C67 N4 C55 -29.2(7) . . . . ?
C68 C67 N4 C55 150.7(5) . . . . ?
C72 C67 N4 C61 170.4(4) . . . . ?
C68 C67 N4 C61 -9.8(7) . . . . ?
C60 C55 N4 C67 71.2(7) . . . . ?
C56 C55 N4 C67 -113.6(5) . . . . ?
C60 C55 N4 C61 -127.3(5) . . . . ?
C56 C55 N4 C61 47.9(6) . . . . ?
C66 C61 N4 C67 118.8(5) . . . . ?
C62 C61 N4 C67 -67.5(7) . . . . ?
C66 C61 N4 C55 -43.1(6) . . . . ?
C62 C61 N4 C55 130.6(5) . . . . ?
C33 C34 S1 O1 -13.9(4) . . . . ?
C35 C34 S1 O1 169.4(3) . . . . ?
C33 C34 S1 O2 -144.7(3) . . . . ?
C35 C34 S1 O2 38.6(4) . . . . ?
C33 C34 S1 C16 100.6(4) . . . . ?
C35 C34 S1 C16 -76.1(4) . . . . ?
C15 C16 S1 O1 -146.7(4) . . . . ?
C17 C16 S1 O1 36.7(5) . . . . ?
C15 C16 S1 O2 -15.9(5) . . . . ?
C17 C16 S1 O2 167.5(4) . . . . ?
C15 C16 S1 C34 99.1(5) . . . . ?
C17 C16 S1 C34 -77.5(4) . . . . ?
C29 C30 S2 C20 -137.8(4) . . . . ?
C25 C30 S2 C20 38.5(4) . . . . ?
C21 C20 S2 C30 136.9(5) . . . . ?
C19 C20 S2 C30 -41.4(4) . . . . ?
C71 C70 S3 O4 -165.2(4) . . . . ?
C69 C70 S3 O4 16.4(4) . . . . ?
C71 C70 S3 O3 -34.5(4) . . . . ?
C69 C70 S3 O3 147.0(3) . . . . ?
C71 C70 S3 C52 79.6(4) . . . . ?
C69 C70 S3 C52 -98.9(4) . . . . ?
C51 C52 S3 O4 -17.9(4) . . . . ?
C53 C52 S3 O4 163.6(4) . . . . ?
C51 C52 S3 O3 -148.2(4) . . . . ?
C53 C52 S3 O3 33.3(5) . . . . ?
C51 C52 S3 C70 97.8(4) . . . . ?
C53 C52 S3 C70 -80.7(4) . . . . ?
C55 C56 S4 C66 -37.1(5) . . . . ?
C57 C56 S4 C66 140.0(5) . . . . ?
C61 C66 S4 C56 41.6(5) . . . . ?
C65 C66 S4 C56 -138.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        66.92
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.112
