# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 1044163'
_audit_update_record             
;
2015-01-18 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H48 Cl2 N6 S2'
_chemical_formula_weight         903.99

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '	C2/c '
_symmetry_space_group_name_Hall  -C2/c
_symmetry_Int_Tables_number      15

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'
'-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                   19.1544(7)
_cell_length_b                   28.1718(11)
_cell_length_c                   19.2631(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8650(10)
_cell_angle_gamma                90.00
_cell_volume                     10046.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.33

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55820
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8875
_reflns_number_gt                6964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1234P)²+70.2553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8875
_refine_ls_number_parameters     615
_refine_ls_number_restraints     989
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.979
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.50300(18) 0.26666(12) 0.15877(18) 0.0149(7) Uani 1 1 d U . .
C7 C 0.20318(19) 0.27729(13) 0.1060(2) 0.0187(8) Uani 1 1 d U . .
C8 C 0.40797(19) 0.35700(13) 0.09491(18) 0.0174(7) Uani 1 1 d U . .
H8A H 0.4575 0.3617 0.0965 0.021 Uiso 1 1 calc R . .
C9 C 0.5574(2) 0.06210(13) 0.12241(19) 0.0190(8) Uani 1 1 d U . .
C10 C 0.24654(19) 0.07088(12) 0.13384(19) 0.0181(7) Uani 1 1 d U . .
C11 C 0.36231(19) 0.39708(12) 0.08612(18) 0.0169(7) Uani 1 1 d U . .
C12 C 0.38425(19) 0.31111(12) 0.10138(19) 0.0161(7) Uani 1 1 d U . .
C13 C 0.42674(19) 0.10442(12) 0.12784(19) 0.0165(7) Uani 1 1 d U . .
C15 C 0.3177(2) 0.07565(12) 0.12954(19) 0.0181(7) Uani 1 1 d U . .
C16 C 0.52881(18) 0.21874(12) 0.16830(18) 0.0154(7) Uani 1 1 d U . .
C17 C 0.43349(19) 0.27019(12) 0.11552(18) 0.0156(7) Uani 1 1 d U . .
C18 C 0.48049(18) 0.18592(12) 0.13067(18) 0.0149(7) Uani 1 1 d U . .
C19 C 0.43185(19) 0.05455(12) 0.12463(19) 0.0183(7) Uani 1 1 d U . .
C20 C 0.3611(2) 0.03592(13) 0.12563(19) 0.0189(8) Uani 1 1 d U . .
C21 C 0.39519(19) 0.44672(12) 0.0860(2) 0.0188(8) Uani 1 1 d U . .
C22 C 0.26347(19) 0.34433(12) 0.08876(19) 0.0166(7) Uani 1 1 d U . .
C23 C 0.55089(19) 0.11160(13) 0.12726(19) 0.0179(7) Uani 1 1 d U . .
H23A H 0.5922 0.1308 0.1294 0.021 Uiso 1 1 calc R . .
C24 C 0.20416(19) 0.11359(13) 0.1404(2) 0.0190(8) Uani 1 1 d U . .
C25 C 0.15825(18) 0.19782(13) 0.1331(2) 0.0197(8) Uani 1 1 d U . .
C26 C 0.19363(19) 0.32605(13) 0.0924(2) 0.0196(8) Uani 1 1 d U . .
C27 C 0.4970(2) 0.03383(13) 0.1217(2) 0.0203(8) Uani 1 1 d U . .
H27A H 0.5006 0.0003 0.1192 0.024 Uiso 1 1 calc R . .
C28 C 0.59477(19) 0.20617(12) 0.21957(19) 0.0162(7) Uani 1 1 d U . .
C29 C 0.3324(2) -0.00944(13) 0.1261(2) 0.0218(8) Uani 1 1 d U . .
H29A H 0.3613 -0.0364 0.1232 0.026 Uiso 1 1 calc R . .
C30 C 0.0812(2) 0.27088(14) 0.1132(2) 0.0279(9) Uani 1 1 d U . .
H30A H 0.0422 0.2523 0.1204 0.033 Uiso 1 1 calc R . .
C31 C 0.31081(19) 0.30543(12) 0.09938(19) 0.0176(7) Uani 1 1 d U . .
C32 C 0.14027(19) 0.17151(14) 0.1858(2) 0.0232(8) Uani 1 1 d U . .
C33 C 0.2201(2) 0.02506(13) 0.13476(19) 0.0210(8) Uani 1 1 d U . .
H33A H 0.1719 0.0210 0.1383 0.025 Uiso 1 1 calc R . .
C34 C 0.2613(2) -0.01550(13) 0.1307(2) 0.0233(8) Uani 1 1 d U . .
C35 C 0.1467(2) 0.24858(13) 0.1166(2) 0.0219(8) Uani 1 1 d U . .
C36 C 0.54632(19) 0.30580(12) 0.19350(19) 0.0174(7) Uani 1 1 d U . .
C37 C 0.6285(2) 0.03908(13) 0.1169(2) 0.0214(8) Uani 1 1 d U . .
C38 C 0.48585(19) 0.13369(12) 0.12902(19) 0.0166(7) Uani 1 1 d U . .
C39 C 0.3372(2) 0.48539(13) 0.0719(2) 0.0235(8) Uani 1 1 d U . .
H39A H 0.3038 0.4803 0.0247 0.035 Uiso 1 1 calc R . .
H39B H 0.3602 0.5166 0.0730 0.035 Uiso 1 1 calc R . .
H39C H 0.3106 0.4841 0.1091 0.035 Uiso 1 1 calc R . .
C40 C 0.1268(2) 0.34674(14) 0.0889(2) 0.0244(8) Uani 1 1 d U . .
H40A H 0.1199 0.3797 0.0791 0.029 Uiso 1 1 calc R . .
C41 C 0.4366(2) 0.44980(13) 0.0283(2) 0.0259(9) Uani 1 1 d U . .
H41A H 0.4034 0.4443 -0.0189 0.039 Uiso 1 1 calc R . .
H41B H 0.4748 0.4257 0.0375 0.039 Uiso 1 1 calc R . .
H41C H 0.4583 0.4814 0.0294 0.039 Uiso 1 1 calc R . .
C42 C 0.2894(2) 0.39008(12) 0.08152(19) 0.0186(8) Uani 1 1 d U . .
H42A H 0.2572 0.4163 0.0735 0.022 Uiso 1 1 calc R . .
C43 C 0.6145(2) 0.00757(15) 0.0498(2) 0.0297(9) Uani 1 1 d U . .
H43A H 0.6600 -0.0069 0.0462 0.045 Uiso 1 1 calc R . .
H43B H 0.5946 0.0269 0.0070 0.045 Uiso 1 1 calc R . .
H43C H 0.5800 -0.0174 0.0533 0.045 Uiso 1 1 calc R . .
C44 C 0.2306(2) -0.06588(13) 0.1319(2) 0.0277(9) Uani 1 1 d U . .
C45 C 0.1064(2) 0.19123(15) 0.2379(2) 0.0302(10) Uani 1 1 d U . .
C46 C 0.1527(2) 0.08963(15) 0.2406(2) 0.0290(9) Uani 1 1 d U . .
C48 C 0.0702(2) 0.31934(15) 0.0998(2) 0.0306(10) Uani 1 1 d U A .
C49 C 0.16518(19) 0.12361(13) 0.1894(2) 0.0205(8) Uani 1 1 d U . .
C50 C 0.4470(2) 0.45548(14) 0.1602(2) 0.0302(9) Uani 1 1 d U . .
H50A H 0.4846 0.4310 0.1700 0.045 Uiso 1 1 calc R . .
H50B H 0.4200 0.4542 0.1971 0.045 Uiso 1 1 calc R . .
H50C H 0.4694 0.4868 0.1609 0.045 Uiso 1 1 calc R . .
C51 C 0.6852(2) 0.07623(16) 0.1106(3) 0.0385(11) Uani 1 1 d U . .
H51A H 0.7296 0.0602 0.1072 0.058 Uiso 1 1 calc R . .
H51B H 0.6957 0.0967 0.1531 0.058 Uiso 1 1 calc R . .
H51C H 0.6666 0.0955 0.0675 0.058 Uiso 1 1 calc R . .
C53 C 0.6589(2) 0.00906(17) 0.1835(2) 0.0363(11) Uani 1 1 d U . .
H53A H 0.7044 -0.0055 0.1803 0.055 Uiso 1 1 calc R . .
H53B H 0.6242 -0.0159 0.1868 0.055 Uiso 1 1 calc R . .
H53C H 0.6677 0.0292 0.2263 0.055 Uiso 1 1 calc R . .
C54 C -0.0039(2) 0.34143(17) 0.0979(3) 0.0456(13) Uani 1 1 d U . .
C56 C 0.1501(3) -0.06560(17) 0.1247(4) 0.0552(15) Uani 1 1 d U . .
H56A H 0.1329 -0.0983 0.1257 0.083 Uiso 1 1 calc R . .
H56B H 0.1253 -0.0506 0.0791 0.083 Uiso 1 1 calc R . .
H56C H 0.1399 -0.0477 0.1646 0.083 Uiso 1 1 calc R . .
C57 C 0.2696(4) -0.09126(18) 0.2006(3) 0.0631(17) Uani 1 1 d U . .
H57A H 0.2499 -0.1233 0.2008 0.095 Uiso 1 1 calc R . .
H57B H 0.2629 -0.0736 0.2422 0.095 Uiso 1 1 calc R . .
H57C H 0.3213 -0.0933 0.2030 0.095 Uiso 1 1 calc R . .
C58 C 0.2431(3) -0.09421(17) 0.0675(3) 0.0456(12) Uani 1 1 d U . .
H58A H 0.2238 -0.1264 0.0680 0.068 Uiso 1 1 calc R . .
H58B H 0.2950 -0.0959 0.0710 0.068 Uiso 1 1 calc R . .
H58C H 0.2184 -0.0783 0.0227 0.068 Uiso 1 1 calc R . .
C1A C -0.0111(4) 0.3916(3) 0.0746(4) 0.0252(17) Uani 0.591(9) 1 d PU A 1
H1AA H -0.0292 0.3930 0.0223 0.038 Uiso 0.591(9) 1 calc PR A 1
H1AB H 0.0362 0.4072 0.0892 0.038 Uiso 0.591(9) 1 calc PR A 1
H1AC H -0.0450 0.4078 0.0970 0.038 Uiso 0.591(9) 1 calc PR A 1
C2A C -0.0226(5) 0.3304(3) 0.1634(5) 0.032(2) Uani 0.591(9) 1 d PU A 1
H2AA H -0.0450 0.2989 0.1595 0.048 Uiso 0.591(9) 1 calc PR A 1
H2AB H -0.0567 0.3541 0.1722 0.048 Uiso 0.591(9) 1 calc PR A 1
H2AC H 0.0211 0.3306 0.2032 0.048 Uiso 0.591(9) 1 calc PR A 1
C3A C -0.0640(3) 0.3129(2) 0.0314(4) 0.0245(17) Uani 0.591(9) 1 d PU A 1
H3AA H -0.0404 0.2860 0.0148 0.037 Uiso 0.591(9) 1 calc PR A 1
H3AB H -0.0822 0.3349 -0.0087 0.037 Uiso 0.591(9) 1 calc PR A 1
H3AC H -0.1044 0.3015 0.0494 0.037 Uiso 0.591(9) 1 calc PR A 1
C1B C 0.0196(6) 0.3898(4) 0.1649(6) 0.033(3) Uani 0.409(9) 1 d PU A 2
H1BA H 0.0704 0.3870 0.1914 0.049 Uiso 0.409(9) 1 calc PR A 2
H1BB H -0.0110 0.3876 0.1986 0.049 Uiso 0.409(9) 1 calc PR A 2
H1BC H 0.0117 0.4206 0.1403 0.049 Uiso 0.409(9) 1 calc PR A 2
C2B C -0.0489(7) 0.3140(5) 0.1394(7) 0.028(3) Uani 0.409(9) 1 d PU A 2
H2BA H -0.0685 0.2853 0.1126 0.042 Uiso 0.409(9) 1 calc PR A 2
H2BB H -0.0888 0.3340 0.1455 0.042 Uiso 0.409(9) 1 calc PR A 2
H2BC H -0.0184 0.3051 0.1866 0.042 Uiso 0.409(9) 1 calc PR A 2
C3B C -0.0335(6) 0.3650(5) 0.0387(7) 0.039(3) Uani 0.409(9) 1 d PU A 2
H3BA H -0.0485 0.3427 -0.0014 0.058 Uiso 0.409(9) 1 calc PR A 2
H3BB H 0.0017 0.3874 0.0286 0.058 Uiso 0.409(9) 1 calc PR A 2
H3BC H -0.0757 0.3824 0.0449 0.058 Uiso 0.409(9) 1 calc PR A 2
C3E C 0.9277(6) 0.1419(3) 0.0735(5) 0.0734(6) Uani 0.622(3) 1 d PDU B 1
H3EA H 0.9230 0.1650 0.1108 0.088 Uiso 0.622(3) 1 calc PR B 1
H3EB H 0.8790 0.1291 0.0511 0.088 Uiso 0.622(3) 1 calc PR B 1
C3F C 0.897(2) 0.1793(16) 0.046(2) 0.0734(6) Uani 0.111(2) 1 d PDU C 2
H3FA H 0.8538 0.1598 0.0436 0.088 Uiso 0.111(2) 1 calc PR C 2
H3FB H 0.9039 0.2004 0.0887 0.088 Uiso 0.111(2) 1 calc PR C 2
C3G C 0.779(2) 0.2695(6) -0.1121(8) 0.0734(6) Uani 0.159(2) 1 d PDU D 3
H3GA H 0.8144 0.2914 -0.1245 0.088 Uiso 0.159(2) 1 calc PR D 3
H3GB H 0.7375 0.2886 -0.1061 0.088 Uiso 0.159(2) 1 calc PR D 3
C3H C 0.760(3) 0.2645(11) -0.075(3) 0.0734(6) Uani 0.108(2) 1 d PDU E 4
H3HA H 0.7118 0.2496 -0.0865 0.088 Uiso 0.108(2) 1 calc PR E 4
H3HB H 0.7736 0.2720 -0.0227 0.088 Uiso 0.108(2) 1 calc PR E 4
Cl1E Cl 0.98212(15) 0.09667(10) 0.11335(16) 0.0734(6) Uani 0.622(3) 1 d PDU B 1
Cl2E Cl 0.95867(15) 0.17105(10) 0.00932(16) 0.0734(6) Uani 0.622(3) 1 d PDU B 1
Cl1F Cl 0.9701(8) 0.1430(5) 0.0580(8) 0.0734(6) Uani 0.111(2) 1 d PDU C 2
Cl2F Cl 0.8836(8) 0.2132(5) -0.0285(8) 0.0734(6) Uani 0.111(2) 1 d PDU C 2
Cl1G Cl 0.7496(6) 0.2299(4) -0.1805(5) 0.0734(6) Uani 0.159(2) 1 d PDU D 3
Cl2G Cl 0.8181(6) 0.2413(4) -0.0334(5) 0.0734(6) Uani 0.159(2) 1 d PDU D 3
Cl1H Cl 0.8214(8) 0.2254(5) -0.0926(9) 0.0734(6) Uani 0.108(2) 1 d PDU E 4
Cl2H Cl 0.7568(8) 0.3156(5) -0.1226(9) 0.0734(6) Uani 0.108(2) 1 d PDU E 4
N1 N 0.1418(2) 0.06230(15) 0.2807(2) 0.0442(10) Uani 1 1 d U . .
N2 N 0.0819(2) 0.20666(15) 0.2814(3) 0.0456(10) Uani 1 1 d U . .
N3 N 0.58396(18) 0.33570(11) 0.22131(18) 0.0256(7) Uani 1 1 d U . .
N4 N 0.64668(17) 0.19722(11) 0.26256(17) 0.0217(7) Uani 1 1 d U . .
N5 N 0.27355(16) 0.26469(10) 0.10846(17) 0.0183(7) Uani 1 1 d U . .
H5A H 0.2916 0.2358 0.1147 0.022 Uiso 1 1 calc R . .
N6 N 0.35735(16) 0.11687(10) 0.12944(16) 0.0171(6) Uani 1 1 d U . .
H6A H 0.3411 0.1460 0.1303 0.021 Uiso 1 1 calc R . .
S1 S 0.40454(5) 0.21471(3) 0.08130(5) 0.0164(2) Uani 1 1 d U . .
S2 S 0.20459(5) 0.16263(3) 0.08658(5) 0.0189(2) Uani 1 1 d 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
C5 C17 1.381(5) . ?
C5 C16 1.433(5) . ?
C5 C36 1.438(5) . ?
C7 N5 1.383(5) . ?
C7 C26 1.402(5) . ?
C7 C35 1.407(5) . ?
C8 C12 1.386(5) . ?
C8 C11 1.411(5) . ?
C8 H8A 0.9500 . ?
C9 C27 1.402(5) . ?
C9 C23 1.405(5) . ?
C9 C37 1.537(5) . ?
C10 C33 1.388(5) . ?
C10 C15 1.393(5) . ?
C10 C24 1.475(5) . ?
C11 C42 1.390(5) . ?
C11 C21 1.534(5) . ?
C12 C31 1.406(5) . ?
C12 C17 1.470(5) . ?
C13 N6 1.383(5) . ?
C13 C38 1.396(5) . ?
C13 C19 1.411(5) . ?
C15 N6 1.388(4) . ?
C15 C20 1.408(5) . ?
C16 C18 1.376(5) . ?
C16 C28 1.434(5) . ?
C17 S1 1.731(4) . ?
C18 C38 1.476(5) . ?
C18 S1 1.723(3) . ?
C19 C27 1.392(5) . ?
C19 C20 1.458(5) . ?
C20 C29 1.392(5) . ?
C21 C41 1.525(5) . ?
C21 C39 1.529(5) . ?
C21 C50 1.537(5) . ?
C22 C42 1.401(5) . ?
C22 C31 1.403(5) . ?
C22 C26 1.452(5) . ?
C23 C38 1.401(5) . ?
C23 H23A 0.9500 . ?
C24 C49 1.374(5) . ?
C24 S2 1.729(3) . ?
C25 C32 1.371(5) . ?
C25 C35 1.469(5) . ?
C25 S2 1.727(4) . ?
C26 C40 1.392(5) . ?
C27 H27A 0.9500 . ?
C28 N4 1.147(5) . ?
C29 C34 1.398(6) . ?
C29 H29A 0.9500 . ?
C30 C35 1.390(5) . ?
C30 C48 1.396(6) . ?
C30 H30A 0.9500 . ?
C31 N5 1.386(4) . ?
C32 C49 1.427(5) . ?
C32 C45 1.439(6) . ?
C33 C34 1.402(5) . ?
C33 H33A 0.9500 . ?
C34 C44 1.539(5) . ?
C36 N3 1.148(5) . ?
C37 C53 1.523(6) . ?
C37 C43 1.533(5) . ?
C37 C51 1.535(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C48 1.391(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C56 1.512(7) . ?
C44 C57 1.520(7) . ?
C44 C58 1.544(6) . ?
C45 N2 1.147(6) . ?
C46 N1 1.147(5) . ?
C46 C49 1.438(5) . ?
C48 C54 1.541(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C3B 1.316(12) . ?
C54 C2A 1.430(10) . ?
C54 C1A 1.478(8) . ?
C54 C2B 1.527(12) . ?
C54 C3A 1.690(9) . ?
C54 C1B 1.852(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3E Cl1E 1.701(8) . ?
C3E Cl2E 1.711(8) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3F Cl2F 1.693(10) . ?
C3F Cl1F 1.697(10) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3G Cl2G 1.707(10) . ?
C3G Cl1G 1.709(10) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3H Cl2H 1.704(10) . ?
C3H Cl1H 1.707(10) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?

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
C17 C5 C16 113.1(3) . . ?
C17 C5 C36 125.3(3) . . ?
C16 C5 C36 121.6(3) . . ?
N5 C7 C26 109.7(3) . . ?
N5 C7 C35 128.8(3) . . ?
C26 C7 C35 121.5(3) . . ?
C12 C8 C11 123.3(3) . . ?
C12 C8 H8A 118.3 . . ?
C11 C8 H8A 118.3 . . ?
C27 C9 C23 118.5(3) . . ?
C27 C9 C37 120.2(3) . . ?
C23 C9 C37 121.3(3) . . ?
C33 C10 C15 117.1(3) . . ?
C33 C10 C24 123.1(3) . . ?
C15 C10 C24 119.7(3) . . ?
C42 C11 C8 118.4(3) . . ?
C42 C11 C21 122.3(3) . . ?
C8 C11 C21 119.2(3) . . ?
C8 C12 C31 116.9(3) . . ?
C8 C12 C17 122.6(3) . . ?
C31 C12 C17 120.4(3) . . ?
N6 C13 C38 129.1(3) . . ?
N6 C13 C19 109.4(3) . . ?
C38 C13 C19 121.6(3) . . ?
N6 C15 C10 128.7(3) . . ?
N6 C15 C20 109.5(3) . . ?
C10 C15 C20 121.8(3) . . ?
C18 C16 C5 113.7(3) . . ?
C18 C16 C28 123.5(3) . . ?
C5 C16 C28 122.3(3) . . ?
C5 C17 C12 129.9(3) . . ?
C5 C17 S1 109.3(3) . . ?
C12 C17 S1 120.7(3) . . ?
C16 C18 C38 129.8(3) . . ?
C16 C18 S1 109.5(3) . . ?
C38 C18 S1 120.7(3) . . ?
C27 C19 C13 119.5(3) . . ?
C27 C19 C20 134.1(3) . . ?
C13 C19 C20 106.4(3) . . ?
C29 C20 C15 119.3(3) . . ?
C29 C20 C19 134.4(3) . . ?
C15 C20 C19 106.2(3) . . ?
C41 C21 C39 108.7(3) . . ?
C41 C21 C11 110.1(3) . . ?
C39 C21 C11 111.7(3) . . ?
C41 C21 C50 109.6(3) . . ?
C39 C21 C50 108.5(3) . . ?
C11 C21 C50 108.2(3) . . ?
C42 C22 C31 120.0(3) . . ?
C42 C22 C26 133.3(3) . . ?
C31 C22 C26 106.6(3) . . ?
C38 C23 C9 122.5(3) . . ?
C38 C23 H23A 118.7 . . ?
C9 C23 H23A 118.7 . . ?
C49 C24 C10 129.4(3) . . ?
C49 C24 S2 109.6(3) . . ?
C10 C24 S2 120.8(3) . . ?
C32 C25 C35 129.3(4) . . ?
C32 C25 S2 109.5(3) . . ?
C35 C25 S2 121.1(3) . . ?
C40 C26 C7 119.6(3) . . ?
C40 C26 C22 134.1(3) . . ?
C7 C26 C22 106.2(3) . . ?
C19 C27 C9 120.5(3) . . ?
C19 C27 H27A 119.7 . . ?
C9 C27 H27A 119.7 . . ?
N4 C28 C16 177.3(4) . . ?
C20 C29 C34 120.3(3) . . ?
C20 C29 H29A 119.8 . . ?
C34 C29 H29A 119.8 . . ?
C35 C30 C48 122.9(4) . . ?
C35 C30 H30A 118.6 . . ?
C48 C30 H30A 118.6 . . ?
N5 C31 C22 109.3(3) . . ?
N5 C31 C12 129.4(3) . . ?
C22 C31 C12 121.3(3) . . ?
C25 C32 C49 113.7(3) . . ?
C25 C32 C45 123.5(4) . . ?
C49 C32 C45 122.5(3) . . ?
C10 C33 C34 123.0(4) . . ?
C10 C33 H33A 118.5 . . ?
C34 C33 H33A 118.5 . . ?
C29 C34 C33 118.4(3) . . ?
C29 C34 C44 119.7(3) . . ?
C33 C34 C44 121.9(3) . . ?
C30 C35 C7 116.9(3) . . ?
C30 C35 C25 122.3(3) . . ?
C7 C35 C25 120.8(3) . . ?
N3 C36 C5 176.5(4) . . ?
C53 C37 C43 109.6(3) . . ?
C53 C37 C51 108.6(4) . . ?
C43 C37 C51 107.6(3) . . ?
C53 C37 C9 109.2(3) . . ?
C43 C37 C9 109.7(3) . . ?
C51 C37 C9 112.0(3) . . ?
C13 C38 C23 117.4(3) . . ?
C13 C38 C18 121.9(3) . . ?
C23 C38 C18 120.7(3) . . ?
C21 C39 H39A 109.5 . . ?
C21 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C21 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C40 C26 120.2(3) . . ?
C48 C40 H40A 119.9 . . ?
C26 C40 H40A 119.9 . . ?
C21 C41 H41A 109.5 . . ?
C21 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C21 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C42 C22 120.0(3) . . ?
C11 C42 H42A 120.0 . . ?
C22 C42 H42A 120.0 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C56 C44 C57 110.2(4) . . ?
C56 C44 C34 112.2(3) . . ?
C57 C44 C34 110.0(3) . . ?
C56 C44 C58 107.0(4) . . ?
C57 C44 C58 108.2(4) . . ?
C34 C44 C58 109.0(3) . . ?
N2 C45 C32 177.3(5) . . ?
N1 C46 C49 178.9(5) . . ?
C40 C48 C30 119.0(4) . . ?
C40 C48 C54 121.4(4) . . ?
C30 C48 C54 119.6(4) . . ?
C24 C49 C32 113.3(3) . . ?
C24 C49 C46 123.3(3) . . ?
C32 C49 C46 123.4(4) . . ?
C21 C50 H50A 109.5 . . ?
C21 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C21 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C51 H51A 109.5 . . ?
C37 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C37 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 C53 H53A 109.5 . . ?
C37 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C37 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3B C54 C2A 136.4(7) . . ?
C3B C54 C1A 43.0(7) . . ?
C2A C54 C1A 116.8(6) . . ?
C3B C54 C2B 122.2(8) . . ?
C2A C54 C2B 29.1(5) . . ?
C1A C54 C2B 128.4(6) . . ?
C3B C54 C48 114.4(6) . . ?
C2A C54 C48 109.2(5) . . ?
C1A C54 C48 114.0(4) . . ?
C2B C54 C48 115.1(6) . . ?
C3B C54 C3A 61.6(7) . . ?
C2A C54 C3A 106.8(6) . . ?
C1A C54 C3A 103.4(5) . . ?
C2B C54 C3A 77.9(7) . . ?
C48 C54 C3A 105.7(4) . . ?
C3B C54 C1B 101.9(8) . . ?
C2A C54 C1B 67.5(6) . . ?
C1A C54 C1B 59.7(5) . . ?
C2B C54 C1B 94.4(7) . . ?
C48 C54 C1B 102.9(5) . . ?
C3A C54 C1B 151.0(5) . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C57 H57A 109.5 . . ?
C44 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C44 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C44 C58 H58A 109.5 . . ?
C44 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C44 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C1A H1AA 109.5 . . ?
C54 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C54 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C54 C2A H2AA 109.5 . . ?
C54 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C54 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C54 C3A H3AA 109.5 . . ?
C54 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C54 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C54 C1B H1BA 109.5 . . ?
C54 C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C54 C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C54 C2B H2BA 109.5 . . ?
C54 C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C54 C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C54 C3B H3BA 109.5 . . ?
C54 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C54 C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Cl1E C3E Cl2E 113.6(6) . . ?
Cl1E C3E H3EA 108.9 . . ?
Cl2E C3E H3EA 108.9 . . ?
Cl1E C3E H3EB 108.9 . . ?
Cl2E C3E H3EB 108.9 . . ?
H3EA C3E H3EB 107.7 . . ?
Cl2F C3F Cl1F 113.3(10) . . ?
Cl2F C3F H3FA 108.9 . . ?
Cl1F C3F H3FA 108.9 . . ?
Cl2F C3F H3FB 108.9 . . ?
Cl1F C3F H3FB 108.9 . . ?
H3FA C3F H3FB 107.7 . . ?
Cl2G C3G Cl1G 111.2(10) . . ?
Cl2G C3G H3GA 109.4 . . ?
Cl1G C3G H3GA 109.4 . . ?
Cl2G C3G H3GB 109.4 . . ?
Cl1G C3G H3GB 109.4 . . ?
H3GA C3G H3GB 108.0 . . ?
Cl2H C3H Cl1H 111.7(10) . . ?
Cl2H C3H H3HA 109.3 . . ?
Cl1H C3H H3HA 109.3 . . ?
Cl2H C3H H3HB 109.3 . . ?
Cl1H C3H H3HB 109.3 . . ?
H3HA C3H H3HB 107.9 . . ?
C7 N5 C31 108.2(3) . . ?
C7 N5 H5A 125.9 . . ?
C31 N5 H5A 125.9 . . ?
C13 N6 C15 108.5(3) . . ?
C13 N6 H6A 125.7 . . ?
C15 N6 H6A 125.7 . . ?
C18 S1 C17 94.14(17) . . ?
C25 S2 C24 93.74(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_150812c1
_database_code_depnum_ccdc_archive 'CCDC 1418265'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H54 N2 O4 S2, 0.757(C8 H18), 0.486(C H2 Cl2)'
_chemical_formula_sum            'C58.58 H68.68 Cl0.95 N2 O4 S2'
_chemical_formula_weight         962.51

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'
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'

_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                   12.3573(5)
_cell_length_b                   13.80290(10)
_cell_length_c                   17.2234(13)
_cell_angle_alpha                71.455(15)
_cell_angle_beta                 82.166(16)
_cell_angle_gamma                64.049(14)
_cell_volume                     2504.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2315
_cell_measurement_theta_min      25.5
_cell_measurement_theta_max      68.2

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1029
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.816
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'REQAB (Rigaku, 1998)'
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            31422
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.607
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_full        65.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8508
_reflns_number_gt                7043
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1089P)²+1.8352P] 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         8508
_refine_ls_number_parameters     682
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.1022(2) 0.2319(2) 0.56918(15) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.0700(2) 0.1628(2) 0.63792(15) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.0540 0.1049 0.6307 0.028 Uiso 1 1 calc R U . . .
N1 N 0.1592(2) 0.39657(17) 0.52939(12) 0.0223(4) Uani 1 1 d . . . . .
H2 H 0.1689 0.4061 0.4763 0.027 Uiso 1 1 calc R U . . .
N2 N 0.2163(2) 0.43874(18) 0.25879(13) 0.0268(5) Uani 1 1 d . . . . .
H3 H 0.2090 0.4276 0.3121 0.032 Uiso 1 1 calc R U . . .
S1 S 0.10063(6) 0.32532(5) 0.39959(3) 0.02427(18) Uani 1 1 d . . . . .
S2 S 0.18900(6) 0.56564(5) 0.37766(3) 0.02199(17) Uani 1 1 d . . . . .
C33 C 0.0259(2) 0.0918(2) 0.78827(15) 0.0249(5) Uani 1 1 d . . . . .
C34 C 0.1280(3) -0.0265(2) 0.80098(17) 0.0330(6) Uani 1 1 d . . . . .
H19 H 0.1060 -0.0806 0.8446 0.050 Uiso 1 1 calc R U . . .
H20 H 0.2018 -0.0272 0.8164 0.050 Uiso 1 1 calc R U . . .
H21 H 0.1415 -0.0475 0.7500 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0904(3) 0.0908(3) 0.76850(18) 0.0350(7) Uani 1 1 d . . . . .
H22 H -0.1157 0.0443 0.8165 0.053 Uiso 1 1 calc R U . . .
H23 H -0.0767 0.0596 0.7225 0.053 Uiso 1 1 calc R U . . .
H24 H -0.1536 0.1679 0.7538 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0082(3) 0.1221(2) 0.86881(16) 0.0331(6) Uani 1 1 d . . . . .
H25 H -0.0554 0.1983 0.8617 0.050 Uiso 1 1 calc R U . . .
H26 H 0.0835 0.1190 0.8841 0.050 Uiso 1 1 calc R U . . .
H27 H -0.0147 0.0684 0.9121 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2326(2) 0.6039(2) 0.74299(15) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.3670(3) 0.5766(3) 0.73945(19) 0.0385(7) Uani 1 1 d . . . . .
H28 H 0.4137 0.4947 0.7568 0.058 Uiso 1 1 calc R U . . .
H29 H 0.3844 0.6097 0.7761 0.058 Uiso 1 1 calc R U . . .
H30 H 0.3889 0.6077 0.6833 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1591(3) 0.7324(2) 0.71871(17) 0.0329(6) Uani 1 1 d . . . . .
H31 H 0.1813 0.7660 0.6633 0.049 Uiso 1 1 calc R U . . .
H32 H 0.1761 0.7632 0.7573 0.049 Uiso 1 1 calc R U . . .
H33 H 0.0731 0.7500 0.7201 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2006(3) 0.5557(2) 0.83167(16) 0.0324(6) Uani 1 1 d . . . . .
H34 H 0.1144 0.5735 0.8353 0.049 Uiso 1 1 calc R U . . .
H35 H 0.2199 0.5889 0.8674 0.049 Uiso 1 1 calc R U . . .
H36 H 0.2471 0.4738 0.8490 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5073(3) 0.6366(3) 0.43150(18) 0.0362(7) Uani 1 1 d . . . . .
H4 H 0.5534 0.5554 0.4365 0.043 Uiso 1 1 calc R U . . .
H5 H 0.5514 0.6584 0.4618 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4977(3) 0.7031(3) 0.34319(17) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.4548 0.7843 0.3386 0.042 Uiso 1 1 calc R U . . .
H7 H 0.5796 0.6888 0.3206 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3822(2) 0.7232(2) 0.00548(15) 0.0250(6) Uani 1 1 d . . . . .
C44 C 0.5131(3) 0.6905(3) 0.02578(18) 0.0359(7) Uani 1 1 d . . . . .
H37 H 0.5472 0.7328 -0.0194 0.054 Uiso 1 1 calc R U . . .
H38 H 0.5603 0.6096 0.0335 0.054 Uiso 1 1 calc R U . . .
H39 H 0.5154 0.7082 0.0761 0.054 Uiso 1 1 calc R U . . .
C45 C 0.3809(3) 0.7057(2) -0.07802(16) 0.0314(6) Uani 1 1 d . . . . .
H40 H 0.2979 0.7278 -0.0930 0.047 Uiso 1 1 calc R U . . .
H41 H 0.4291 0.6262 -0.0748 0.047 Uiso 1 1 calc R U . . .
H42 H 0.4150 0.7521 -0.1196 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3065(3) 0.8475(2) -0.00041(17) 0.0344(7) Uani 1 1 d . . . . .
H43 H 0.3386 0.8938 -0.0438 0.052 Uiso 1 1 calc R U . . .
H44 H 0.3097 0.8601 0.0519 0.052 Uiso 1 1 calc R U . . .
H45 H 0.2229 0.8683 -0.0131 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1357(3) 0.2399(2) 0.04186(15) 0.0281(6) Uani 1 1 d . . . . .
C48 C 0.1435(4) 0.3036(3) -0.04712(18) 0.0466(8) Uani 1 1 d . . . . .
H46 H 0.1285 0.2679 -0.0828 0.070 Uiso 1 1 calc R U . . .
H47 H 0.2240 0.3024 -0.0580 0.070 Uiso 1 1 calc R U . . .
H48 H 0.0831 0.3818 -0.0579 0.070 Uiso 1 1 calc R U . . .
C49 C 0.2329(3) 0.1176(3) 0.0573(2) 0.0470(8) Uani 1 1 d . . . . .
H49 H 0.2179 0.0819 0.0215 0.071 Uiso 1 1 calc R U . . .
H50 H 0.2298 0.0752 0.1146 0.071 Uiso 1 1 calc R U . . .
H51 H 0.3125 0.1181 0.0455 0.071 Uiso 1 1 calc R U . . .
C50 C 0.0109(3) 0.2381(3) 0.0557(2) 0.0493(9) Uani 1 1 d . . . . .
H52 H -0.0515 0.3155 0.0419 0.074 Uiso 1 1 calc R U . . .
H53 H 0.0030 0.1994 0.1133 0.074 Uiso 1 1 calc R U . . .
H54 H 0.0017 0.1983 0.0208 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2159(6) -0.0537(3) 0.4045(2) 0.093(2) Uani 1 1 d . . . . .
H8 H 0.1895 -0.0982 0.3825 0.111 Uiso 1 1 calc R U . . .
H9 H 0.3048 -0.0925 0.4080 0.111 Uiso 1 1 calc R U . . .
C52 C 0.1763(7) -0.0635(3) 0.4800(2) 0.109(3) Uani 1 1 d . . . . .
H10 H 0.2348 -0.1357 0.5146 0.131 Uiso 1 1 calc R U . . .
H11 H 0.1001 -0.0715 0.4817 0.131 Uiso 1 1 calc R U . . .
C53 C 0.5958(11) -0.0632(12) 0.2436(10) 0.051(3) Uani 0.243(3) 1 d D U P A 1
H55 H 0.6285 -0.1216 0.2960 0.061 Uiso 0.243(3) 1 calc R U P A 1
H56 H 0.6367 -0.0122 0.2304 0.061 Uiso 0.243(3) 1 calc R U P A 1
C54 C 0.4692(12) 0.2234(13) 0.3254(9) 0.055(4) Uani 0.243(3) 1 d D U P A 1
H57 H 0.4542 0.2888 0.2761 0.066 Uiso 0.243(3) 1 calc R U P A 1
H58 H 0.4162 0.1880 0.3220 0.066 Uiso 0.243(3) 1 calc R U P A 1
O1 O 0.43466(17) 0.67467(15) 0.29549(10) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.38943(16) 0.65589(15) 0.46711(10) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.18793(18) 0.04942(15) 0.34501(11) 0.0292(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4388(4) 0.0134(4) 0.2511(3) 0.0617(14) Uani 0.243(3) 1 d D U P A 1
Cl2 Cl 0.6202(5) -0.1298(5) 0.1600(3) 0.0708(16) Uani 0.243(3) 1 d D U P A 1
Cl3 Cl 0.6210(4) 0.1251(4) 0.3246(3) 0.0667(15) Uani 0.243(3) 1 d D U P A 1
Cl4 Cl 0.4305(6) 0.2708(6) 0.4112(3) 0.095(2) Uani 0.243(3) 1 d D U P A 1
C3 C 0.0599(2) 0.1743(2) 0.71719(15) 0.0224(5) Uani 1 1 d . . . . .
C4 C 0.0845(2) 0.2581(2) 0.72925(15) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.0782 0.2672 0.7823 0.026 Uiso 1 1 calc R U . . .
O4 O 0.15404(19) 0.01929(15) 0.51950(11) 0.0328(5) Uani 1 1 d . . . . .
C5 C 0.1183(2) 0.3286(2) 0.66269(15) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.1259(2) 0.3158(2) 0.58364(14) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.1512(2) 0.4205(2) 0.65465(15) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.1750(2) 0.4601(2) 0.57124(14) 0.0204(5) Uani 1 1 d . . . . .
C9 C 0.2109(2) 0.5497(2) 0.54140(14) 0.0212(5) Uani 1 1 d . . . . .
C10 C 0.2238(2) 0.5941(2) 0.59983(15) 0.0230(5) Uani 1 1 d . . . . .
H13 H 0.2469 0.6549 0.5819 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2043(2) 0.5538(2) 0.68432(15) 0.0226(5) Uani 1 1 d . . . . .
C12 C 0.1665(2) 0.4673(2) 0.71140(15) 0.0225(5) Uani 1 1 d . . . . .
H14 H 0.1511 0.4402 0.7679 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2441(2) 0.58643(19) 0.45532(15) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.3272(2) 0.62887(19) 0.42269(15) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.3517(2) 0.6374(2) 0.33833(15) 0.0213(5) Uani 1 1 d . . . . .
C16 C 0.2870(2) 0.6012(2) 0.30447(15) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.2896(2) 0.5924(2) 0.22137(15) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.3290(2) 0.6569(2) 0.15418(15) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.3553 0.7077 0.1631 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3320(2) 0.6508(2) 0.07375(14) 0.0220(5) Uani 1 1 d . . . . .
C20 C 0.2904(2) 0.5792(2) 0.05952(15) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.2887 0.5761 0.0054 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2510(2) 0.5117(2) 0.12522(15) 0.0234(5) Uani 1 1 d . . . . .
C22 C 0.2532(2) 0.5170(2) 0.20498(15) 0.0237(5) Uani 1 1 d . . . . .
C23 C 0.2101(2) 0.4248(2) 0.13209(15) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.1927(2) 0.3807(2) 0.21601(15) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.1590(2) 0.2897(2) 0.24571(15) 0.0241(5) Uani 1 1 d . . . . .
C26 C 0.1437(2) 0.2471(2) 0.18674(15) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.1235 0.1844 0.2046 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1566(2) 0.2922(2) 0.10174(15) 0.0241(5) Uani 1 1 d . . . . .
C28 C 0.1896(2) 0.3818(2) 0.07531(15) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.1982 0.4137 0.0184 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1436(2) 0.2418(2) 0.33395(15) 0.0242(5) Uani 1 1 d . . . . .
C30 C 0.1575(2) 0.1359(2) 0.37871(15) 0.0226(5) Uani 1 1 d . . . . .
C31 C 0.1406(2) 0.1208(2) 0.46472(15) 0.0231(5) Uani 1 1 d . . . . .
C32 C 0.1139(2) 0.2154(2) 0.48758(15) 0.0227(5) Uani 1 1 d . . . . .
C62 C 0.4266(6) 0.1670(7) 0.4827(8) 0.157(5) Uani 0.757(3) 1 d D U P A 2
H59 H 0.3574 0.1679 0.4601 0.235 Uiso 0.757(3) 1 calc R U P A 2
H60 H 0.3989 0.2069 0.5245 0.235 Uiso 0.757(3) 1 calc R U P A 2
H61 H 0.4830 0.0889 0.5074 0.235 Uiso 0.757(3) 1 calc R U P A 2
C55 C 0.5334(10) -0.1170(8) 0.1403(5) 0.107(3) Uani 0.757(3) 1 d D U P A 2
H62 H 0.4528 -0.1070 0.1619 0.161 Uiso 0.757(3) 1 calc R U P A 2
H63 H 0.5812 -0.1959 0.1418 0.161 Uiso 0.757(3) 1 calc R U P A 2
H64 H 0.5267 -0.0690 0.0836 0.161 Uiso 0.757(3) 1 calc R U P A 2
C58 C 0.5618(9) 0.0328(9) 0.2777(6) 0.128(3) Uani 0.757(3) 1 d D U P A 2
H65 H 0.6223 0.0566 0.2439 0.153 Uiso 0.757(3) 1 calc R U P A 2
H66 H 0.6064 -0.0387 0.3197 0.153 Uiso 0.757(3) 1 calc R U P A 2
C57 C 0.4980(9) 0.0090(7) 0.2241(5) 0.101(3) Uani 0.757(3) 1 d D U P A 2
H67 H 0.4575 0.0777 0.1787 0.122 Uiso 0.757(3) 1 calc R U P A 2
H68 H 0.4360 -0.0143 0.2559 0.122 Uiso 0.757(3) 1 calc R U P A 2
C60 C 0.5661(9) 0.1454(9) 0.3659(6) 0.124(3) Uani 0.757(3) 1 d D U P A 2
H69 H 0.6221 0.0747 0.4035 0.149 Uiso 0.757(3) 1 calc R U P A 2
H70 H 0.6147 0.1789 0.3257 0.149 Uiso 0.757(3) 1 calc R U P A 2
C59 C 0.4891(8) 0.1187(9) 0.3207(6) 0.123(3) Uani 0.757(3) 1 d D U P A 2
H71 H 0.4356 0.0913 0.3606 0.147 Uiso 0.757(3) 1 calc R U P A 2
H72 H 0.4375 0.1888 0.2803 0.147 Uiso 0.757(3) 1 calc R U P A 2
C61 C 0.4899(9) 0.2253(8) 0.4138(6) 0.103(3) Uani 0.757(3) 1 d D U P A 2
H73 H 0.4293 0.2939 0.3773 0.123 Uiso 0.757(3) 1 calc R U P A 2
H74 H 0.5408 0.2479 0.4374 0.123 Uiso 0.757(3) 1 calc R U P A 2
C56 C 0.5906(9) -0.0865(7) 0.1890(6) 0.100(3) Uani 0.757(3) 1 d D U P A 2
H75 H 0.6501 -0.0612 0.1553 0.120 Uiso 0.757(3) 1 calc R U P A 2
H76 H 0.6343 -0.1532 0.2348 0.120 Uiso 0.757(3) 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
C1 C2 1.397(3) . ?
C1 C6 1.412(3) . ?
C1 C32 1.472(3) . ?
C2 C3 1.407(4) . ?
C2 H1 0.9500 . ?
N1 C8 1.384(3) . ?
N1 C6 1.385(3) . ?
N1 H2 0.8800 . ?
N2 C24 1.381(3) . ?
N2 C22 1.384(3) . ?
N2 H3 0.8800 . ?
S1 C32 1.736(2) . ?
S1 C29 1.737(2) . ?
S2 C13 1.732(3) . ?
S2 C16 1.734(2) . ?
C33 C35 1.529(4) . ?
C33 C36 1.534(4) . ?
C33 C34 1.534(4) . ?
C33 C3 1.538(3) . ?
C34 H19 0.9800 . ?
C34 H20 0.9800 . ?
C34 H21 0.9800 . ?
C35 H22 0.9800 . ?
C35 H23 0.9800 . ?
C35 H24 0.9800 . ?
C36 H25 0.9800 . ?
C36 H26 0.9800 . ?
C36 H27 0.9800 . ?
C37 C38 1.531(4) . ?
C37 C40 1.533(4) . ?
C37 C39 1.539(4) . ?
C37 C11 1.540(3) . ?
C38 H28 0.9800 . ?
C38 H29 0.9800 . ?
C38 H30 0.9800 . ?
C39 H31 0.9800 . ?
C39 H32 0.9800 . ?
C39 H33 0.9800 . ?
C40 H34 0.9800 . ?
C40 H35 0.9800 . ?
C40 H36 0.9800 . ?
C41 O2 1.445(3) . ?
C41 C42 1.495(4) . ?
C41 H4 0.9900 . ?
C41 H5 0.9900 . ?
C42 O1 1.443(3) . ?
C42 H6 0.9900 . ?
C42 H7 0.9900 . ?
C43 C46 1.530(4) . ?
C43 C19 1.536(3) . ?
C43 C45 1.535(4) . ?
C43 C44 1.537(4) . ?
C44 H37 0.9800 . ?
C44 H38 0.9800 . ?
C44 H39 0.9800 . ?
C45 H40 0.9800 . ?
C45 H41 0.9800 . ?
C45 H42 0.9800 . ?
C46 H43 0.9800 . ?
C46 H44 0.9800 . ?
C46 H45 0.9800 . ?
C47 C48 1.520(4) . ?
C47 C27 1.536(3) . ?
C47 C50 1.538(4) . ?
C47 C49 1.546(4) . ?
C48 H46 0.9800 . ?
C48 H47 0.9800 . ?
C48 H48 0.9800 . ?
C49 H49 0.9800 . ?
C49 H50 0.9800 . ?
C49 H51 0.9800 . ?
C50 H52 0.9800 . ?
C50 H53 0.9800 . ?
C50 H54 0.9800 . ?
C51 C52 1.313(6) . ?
C51 O3 1.391(4) . ?
C51 H8 0.9900 . ?
C51 H9 0.9900 . ?
C52 O4 1.418(4) . ?
C52 H10 0.9900 . ?
C52 H11 0.9900 . ?
C53 Cl1 1.767(12) . ?
C53 Cl2 1.868(14) . ?
C53 H55 0.9900 . ?
C53 H56 0.9900 . ?
C54 Cl4 1.730(13) . ?
C54 Cl3 1.771(12) . ?
C54 H57 0.9900 . ?
C54 H58 0.9900 . ?
O1 C15 1.369(3) . ?
O2 C14 1.381(3) . ?
O3 C30 1.375(3) . ?
C3 C4 1.397(4) . ?
C4 C5 1.397(3) . ?
C4 H12 0.9500 . ?
O4 C31 1.371(3) . ?
C5 C6 1.413(3) . ?
C5 C7 1.456(3) . ?
C7 C12 1.402(3) . ?
C7 C8 1.405(3) . ?
C8 C9 1.416(3) . ?
C9 C10 1.391(3) . ?
C9 C13 1.470(3) . ?
C10 C11 1.411(3) . ?
C10 H13 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H14 0.9500 . ?
C13 C14 1.369(4) . ?
C14 C15 1.421(3) . ?
C15 C16 1.375(4) . ?
C16 C17 1.469(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.412(4) . ?
C18 C19 1.409(3) . ?
C18 H15 0.9500 . ?
C19 C20 1.392(4) . ?
C20 C21 1.401(3) . ?
C20 H16 0.9500 . ?
C21 C22 1.404(3) . ?
C21 C23 1.460(4) . ?
C23 C28 1.393(4) . ?
C23 C24 1.406(3) . ?
C24 C25 1.416(4) . ?
C25 C26 1.394(4) . ?
C25 C29 1.475(3) . ?
C26 C27 1.414(3) . ?
C26 H17 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H18 0.9500 . ?
C29 C30 1.365(4) . ?
C30 C31 1.428(3) . ?
C31 C32 1.373(4) . ?
C62 C61 1.536(12) . ?
C62 H59 0.9800 . ?
C62 H60 0.9800 . ?
C62 H61 0.9800 . ?
C55 C56 1.424(10) . ?
C55 H62 0.9800 . ?
C55 H63 0.9800 . ?
C55 H64 0.9800 . ?
C58 C57 1.483(10) . ?
C58 C59 1.486(10) . ?
C58 H65 0.9900 . ?
C58 H66 0.9900 . ?
C57 C56 1.552(11) . ?
C57 H67 0.9900 . ?
C57 H68 0.9900 . ?
C60 C61 1.498(11) . ?
C60 C59 1.528(10) . ?
C60 H69 0.9900 . ?
C60 H70 0.9900 . ?
C59 H71 0.9900 . ?
C59 H72 0.9900 . ?
C61 H73 0.9900 . ?
C61 H74 0.9900 . ?
C56 H75 0.9900 . ?
C56 H76 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
C2 C1 C6 115.7(2) . . ?
C2 C1 C32 121.9(2) . . ?
C6 C1 C32 122.4(2) . . ?
C1 C2 C3 123.7(2) . . ?
C1 C2 H1 118.1 . . ?
C3 C2 H1 118.1 . . ?
C8 N1 C6 109.74(19) . . ?
C8 N1 H2 125.1 . . ?
C6 N1 H2 125.1 . . ?
C24 N2 C22 109.6(2) . . ?
C24 N2 H3 125.2 . . ?
C22 N2 H3 125.2 . . ?
C32 S1 C29 94.55(12) . . ?
C13 S2 C16 94.28(12) . . ?
C35 C33 C36 108.4(2) . . ?
C35 C33 C34 109.2(2) . . ?
C36 C33 C34 108.0(2) . . ?
C35 C33 C3 110.4(2) . . ?
C36 C33 C3 112.2(2) . . ?
C34 C33 C3 108.6(2) . . ?
C33 C34 H19 109.5 . . ?
C33 C34 H20 109.5 . . ?
H19 C34 H20 109.5 . . ?
C33 C34 H21 109.5 . . ?
H19 C34 H21 109.5 . . ?
H20 C34 H21 109.5 . . ?
C33 C35 H22 109.5 . . ?
C33 C35 H23 109.5 . . ?
H22 C35 H23 109.5 . . ?
C33 C35 H24 109.5 . . ?
H22 C35 H24 109.5 . . ?
H23 C35 H24 109.5 . . ?
C33 C36 H25 109.5 . . ?
C33 C36 H26 109.5 . . ?
H25 C36 H26 109.5 . . ?
C33 C36 H27 109.5 . . ?
H25 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
C38 C37 C40 108.3(2) . . ?
C38 C37 C39 109.5(2) . . ?
C40 C37 C39 107.8(2) . . ?
C38 C37 C11 109.7(2) . . ?
C40 C37 C11 111.5(2) . . ?
C39 C37 C11 110.2(2) . . ?
C37 C38 H28 109.5 . . ?
C37 C38 H29 109.5 . . ?
H28 C38 H29 109.5 . . ?
C37 C38 H30 109.5 . . ?
H28 C38 H30 109.5 . . ?
H29 C38 H30 109.5 . . ?
C37 C39 H31 109.5 . . ?
C37 C39 H32 109.5 . . ?
H31 C39 H32 109.5 . . ?
C37 C39 H33 109.5 . . ?
H31 C39 H33 109.5 . . ?
H32 C39 H33 109.5 . . ?
C37 C40 H34 109.5 . . ?
C37 C40 H35 109.5 . . ?
H34 C40 H35 109.5 . . ?
C37 C40 H36 109.5 . . ?
H34 C40 H36 109.5 . . ?
H35 C40 H36 109.5 . . ?
O2 C41 C42 111.0(2) . . ?
O2 C41 H4 109.4 . . ?
C42 C41 H4 109.4 . . ?
O2 C41 H5 109.4 . . ?
C42 C41 H5 109.4 . . ?
H4 C41 H5 108.0 . . ?
O1 C42 C41 112.1(2) . . ?
O1 C42 H6 109.2 . . ?
C41 C42 H6 109.2 . . ?
O1 C42 H7 109.2 . . ?
C41 C42 H7 109.2 . . ?
H6 C42 H7 107.9 . . ?
C46 C43 C19 109.3(2) . . ?
C46 C43 C45 108.9(2) . . ?
C19 C43 C45 112.0(2) . . ?
C46 C43 C44 109.5(2) . . ?
C19 C43 C44 109.2(2) . . ?
C45 C43 C44 107.9(2) . . ?
C43 C44 H37 109.5 . . ?
C43 C44 H38 109.5 . . ?
H37 C44 H38 109.5 . . ?
C43 C44 H39 109.5 . . ?
H37 C44 H39 109.5 . . ?
H38 C44 H39 109.5 . . ?
C43 C45 H40 109.5 . . ?
C43 C45 H41 109.5 . . ?
H40 C45 H41 109.5 . . ?
C43 C45 H42 109.5 . . ?
H40 C45 H42 109.5 . . ?
H41 C45 H42 109.5 . . ?
C43 C46 H43 109.5 . . ?
C43 C46 H44 109.5 . . ?
H43 C46 H44 109.5 . . ?
C43 C46 H45 109.5 . . ?
H43 C46 H45 109.5 . . ?
H44 C46 H45 109.5 . . ?
C48 C47 C27 112.5(2) . . ?
C48 C47 C50 108.1(3) . . ?
C27 C47 C50 110.3(2) . . ?
C48 C47 C49 108.3(2) . . ?
C27 C47 C49 108.7(2) . . ?
C50 C47 C49 108.8(3) . . ?
C47 C48 H46 109.5 . . ?
C47 C48 H47 109.5 . . ?
H46 C48 H47 109.5 . . ?
C47 C48 H48 109.5 . . ?
H46 C48 H48 109.5 . . ?
H47 C48 H48 109.5 . . ?
C47 C49 H49 109.5 . . ?
C47 C49 H50 109.5 . . ?
H49 C49 H50 109.5 . . ?
C47 C49 H51 109.5 . . ?
H49 C49 H51 109.5 . . ?
H50 C49 H51 109.5 . . ?
C47 C50 H52 109.5 . . ?
C47 C50 H53 109.5 . . ?
H52 C50 H53 109.5 . . ?
C47 C50 H54 109.5 . . ?
H52 C50 H54 109.5 . . ?
H53 C50 H54 109.5 . . ?
C52 C51 O3 123.2(4) . . ?
C52 C51 H8 106.5 . . ?
O3 C51 H8 106.5 . . ?
C52 C51 H9 106.5 . . ?
O3 C51 H9 106.5 . . ?
H8 C51 H9 106.5 . . ?
C51 C52 O4 122.0(3) . . ?
C51 C52 H10 106.8 . . ?
O4 C52 H10 106.8 . . ?
C51 C52 H11 106.8 . . ?
O4 C52 H11 106.8 . . ?
H10 C52 H11 106.7 . . ?
Cl1 C53 Cl2 106.9(7) . . ?
Cl1 C53 H55 110.3 . . ?
Cl2 C53 H55 110.3 . . ?
Cl1 C53 H56 110.3 . . ?
Cl2 C53 H56 110.3 . . ?
H55 C53 H56 108.6 . . ?
Cl4 C54 Cl3 114.0(8) . . ?
Cl4 C54 H57 108.7 . . ?
Cl3 C54 H57 108.7 . . ?
Cl4 C54 H58 108.7 . . ?
Cl3 C54 H58 108.7 . . ?
H57 C54 H58 107.6 . . ?
C15 O1 C42 114.67(19) . . ?
C14 O2 C41 108.95(19) . . ?
C30 O3 C51 112.1(2) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C33 122.1(2) . . ?
C2 C3 C33 118.9(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H12 120.2 . . ?
C3 C4 H12 120.2 . . ?
C31 O4 C52 112.2(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 C7 133.2(2) . . ?
C6 C5 C7 106.8(2) . . ?
N1 C6 C1 129.8(2) . . ?
N1 C6 C5 108.1(2) . . ?
C1 C6 C5 122.0(2) . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 C5 133.2(2) . . ?
C8 C7 C5 106.6(2) . . ?
N1 C8 C7 108.7(2) . . ?
N1 C8 C9 129.5(2) . . ?
C7 C8 C9 121.8(2) . . ?
C10 C9 C8 116.0(2) . . ?
C10 C9 C13 121.6(2) . . ?
C8 C9 C13 122.1(2) . . ?
C9 C10 C11 123.6(2) . . ?
C9 C10 H13 118.2 . . ?
C11 C10 H13 118.2 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C37 122.9(2) . . ?
C10 C11 C37 118.0(2) . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H14 120.3 . . ?
C7 C12 H14 120.3 . . ?
C14 C13 C9 129.5(2) . . ?
C14 C13 S2 108.52(18) . . ?
C9 C13 S2 121.69(18) . . ?
C13 C14 O2 124.3(2) . . ?
C13 C14 C15 114.6(2) . . ?
O2 C14 C15 121.0(2) . . ?
O1 C15 C16 123.2(2) . . ?
O1 C15 C14 123.2(2) . . ?
C16 C15 C14 113.6(2) . . ?
C15 C16 C17 130.4(2) . . ?
C15 C16 S2 108.70(18) . . ?
C17 C16 S2 120.92(19) . . ?
C18 C17 C22 115.9(2) . . ?
C18 C17 C16 122.2(2) . . ?
C22 C17 C16 121.9(2) . . ?
C17 C18 C19 123.5(2) . . ?
C17 C18 H15 118.2 . . ?
C19 C18 H15 118.2 . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C43 122.8(2) . . ?
C18 C19 C43 118.4(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H16 120.1 . . ?
C21 C20 H16 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 C23 133.5(2) . . ?
C22 C21 C23 106.6(2) . . ?
N2 C22 C21 108.6(2) . . ?
N2 C22 C17 129.3(2) . . ?
C21 C22 C17 122.0(2) . . ?
C28 C23 C24 120.0(2) . . ?
C28 C23 C21 133.6(2) . . ?
C24 C23 C21 106.4(2) . . ?
N2 C24 C23 108.7(2) . . ?
N2 C24 C25 129.5(2) . . ?
C23 C24 C25 121.8(2) . . ?
C26 C25 C24 116.0(2) . . ?
C26 C25 C29 122.3(2) . . ?
C24 C25 C29 121.7(2) . . ?
C25 C26 C27 123.4(2) . . ?
C25 C26 H17 118.3 . . ?
C27 C26 H17 118.3 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 C47 122.2(2) . . ?
C26 C27 C47 119.2(2) . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H18 119.9 . . ?
C23 C28 H18 119.9 . . ?
C30 C29 C25 131.1(2) . . ?
C30 C29 S1 108.48(18) . . ?
C25 C29 S1 120.42(19) . . ?
C29 C30 O3 123.5(2) . . ?
C29 C30 C31 114.3(2) . . ?
O3 C30 C31 122.2(2) . . ?
O4 C31 C32 123.3(2) . . ?
O4 C31 C30 122.5(2) . . ?
C32 C31 C30 114.2(2) . . ?
C31 C32 C1 130.9(2) . . ?
C31 C32 S1 108.25(18) . . ?
C1 C32 S1 120.78(18) . . ?
C61 C62 H59 109.5 . . ?
C61 C62 H60 109.5 . . ?
H59 C62 H60 109.5 . . ?
C61 C62 H61 109.5 . . ?
H59 C62 H61 109.5 . . ?
H60 C62 H61 109.5 . . ?
C56 C55 H62 109.5 . . ?
C56 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C56 C55 H64 109.5 . . ?
H62 C55 H64 109.5 . . ?
H63 C55 H64 109.5 . . ?
C57 C58 C59 118.1(8) . . ?
C57 C58 H65 107.8 . . ?
C59 C58 H65 107.8 . . ?
C57 C58 H66 107.8 . . ?
C59 C58 H66 107.8 . . ?
H65 C58 H66 107.1 . . ?
C58 C57 C56 109.0(8) . . ?
C58 C57 H67 109.9 . . ?
C56 C57 H67 109.9 . . ?
C58 C57 H68 109.9 . . ?
C56 C57 H68 109.9 . . ?
H67 C57 H68 108.3 . . ?
C61 C60 C59 111.4(8) . . ?
C61 C60 H69 109.3 . . ?
C59 C60 H69 109.3 . . ?
C61 C60 H70 109.3 . . ?
C59 C60 H70 109.3 . . ?
H69 C60 H70 108.0 . . ?
C58 C59 C60 113.0(7) . . ?
C58 C59 H71 109.0 . . ?
C60 C59 H71 109.0 . . ?
C58 C59 H72 109.0 . . ?
C60 C59 H72 109.0 . . ?
H71 C59 H72 107.8 . . ?
C60 C61 C62 108.9(7) . . ?
C60 C61 H73 109.9 . . ?
C62 C61 H73 109.9 . . ?
C60 C61 H74 109.9 . . ?
C62 C61 H74 109.9 . . ?
H73 C61 H74 108.3 . . ?
C55 C56 C57 111.5(8) . . ?
C55 C56 H75 109.3 . . ?
C57 C56 H75 109.3 . . ?
C55 C56 H76 109.3 . . ?
C57 C56 H76 109.3 . . ?
H75 C56 H76 108.0 . . ?

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
C6 C1 C2 C3 0.6(4) . . . . ?
C32 C1 C2 C3 178.8(2) . . . . ?
O2 C41 C42 O1 -59.4(3) . . . . ?
O3 C51 C52 O4 -31.3(11) . . . . ?
C41 C42 O1 C15 28.4(3) . . . . ?
C42 C41 O2 C14 57.1(3) . . . . ?
C52 C51 O3 C30 23.8(8) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C33 -179.0(2) . . . . ?
C35 C33 C3 C4 127.7(3) . . . . ?
C36 C33 C3 C4 6.8(3) . . . . ?
C34 C33 C3 C4 -112.5(3) . . . . ?
C35 C33 C3 C2 -54.1(3) . . . . ?
C36 C33 C3 C2 -175.1(2) . . . . ?
C34 C33 C3 C2 65.6(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C33 C3 C4 C5 178.2(2) . . . . ?
C51 C52 O4 C31 19.6(8) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C3 C4 C5 C7 -178.8(3) . . . . ?
C8 N1 C6 C1 -179.0(3) . . . . ?
C8 N1 C6 C5 0.9(3) . . . . ?
C2 C1 C6 N1 -179.9(3) . . . . ?
C32 C1 C6 N1 1.9(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C32 C1 C6 C5 -177.8(2) . . . . ?
C4 C5 C6 N1 179.1(2) . . . . ?
C7 C5 C6 N1 -1.2(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C7 C5 C6 C1 178.7(2) . . . . ?
C4 C5 C7 C12 3.7(5) . . . . ?
C6 C5 C7 C12 -175.9(3) . . . . ?
C4 C5 C7 C8 -179.3(3) . . . . ?
C6 C5 C7 C8 1.1(3) . . . . ?
C6 N1 C8 C7 -0.2(3) . . . . ?
C6 N1 C8 C9 178.6(3) . . . . ?
C12 C7 C8 N1 176.9(2) . . . . ?
C5 C7 C8 N1 -0.6(3) . . . . ?
C12 C7 C8 C9 -2.0(4) . . . . ?
C5 C7 C8 C9 -179.4(2) . . . . ?
N1 C8 C9 C10 -177.3(2) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
N1 C8 C9 C13 -3.0(4) . . . . ?
C7 C8 C9 C13 175.6(2) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C13 C9 C10 C11 -173.6(2) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C9 C10 C11 C37 174.7(2) . . . . ?
C38 C37 C11 C12 113.8(3) . . . . ?
C40 C37 C11 C12 -6.2(4) . . . . ?
C39 C37 C11 C12 -125.7(3) . . . . ?
C38 C37 C11 C10 -63.0(3) . . . . ?
C40 C37 C11 C10 177.1(2) . . . . ?
C39 C37 C11 C10 57.6(3) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C37 C11 C12 C7 -175.3(2) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C5 C7 C12 C11 177.2(3) . . . . ?
C10 C9 C13 C14 27.1(4) . . . . ?
C8 C9 C13 C14 -146.9(3) . . . . ?
C10 C9 C13 S2 -160.4(2) . . . . ?
C8 C9 C13 S2 25.7(3) . . . . ?
C16 S2 C13 C14 5.21(19) . . . . ?
C16 S2 C13 C9 -168.7(2) . . . . ?
C9 C13 C14 O2 -6.8(4) . . . . ?
S2 C13 C14 O2 179.83(19) . . . . ?
C9 C13 C14 C15 169.4(2) . . . . ?
S2 C13 C14 C15 -3.9(3) . . . . ?
C41 O2 C14 C13 148.1(2) . . . . ?
C41 O2 C14 C15 -28.0(3) . . . . ?
C42 O1 C15 C16 -176.7(2) . . . . ?
C42 O1 C15 C14 1.1(3) . . . . ?
C13 C14 C15 O1 -178.0(2) . . . . ?
O2 C14 C15 O1 -1.6(4) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
O2 C14 C15 C16 176.4(2) . . . . ?
O1 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C17 -177.4(2) . . . . ?
O1 C15 C16 S2 -178.10(19) . . . . ?
C14 C15 C16 S2 3.9(3) . . . . ?
C13 S2 C16 C15 -5.21(19) . . . . ?
C13 S2 C16 C17 175.9(2) . . . . ?
C15 C16 C17 C18 -23.6(4) . . . . ?
S2 C16 C17 C18 155.0(2) . . . . ?
C15 C16 C17 C22 155.8(3) . . . . ?
S2 C16 C17 C22 -25.7(3) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 C19 -179.7(2) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C17 C18 C19 C43 -177.7(2) . . . . ?
C46 C43 C19 C20 120.4(3) . . . . ?
C45 C43 C19 C20 -0.3(3) . . . . ?
C44 C43 C19 C20 -119.8(3) . . . . ?
C46 C43 C19 C18 -60.0(3) . . . . ?
C45 C43 C19 C18 179.2(2) . . . . ?
C44 C43 C19 C18 59.7(3) . . . . ?
C18 C19 C20 C21 -2.5(4) . . . . ?
C43 C19 C20 C21 177.0(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C23 -175.6(3) . . . . ?
C24 N2 C22 C21 1.4(3) . . . . ?
C24 N2 C22 C17 -178.2(3) . . . . ?
C20 C21 C22 N2 -176.8(2) . . . . ?
C23 C21 C22 N2 0.0(3) . . . . ?
C20 C21 C22 C17 2.7(4) . . . . ?
C23 C21 C22 C17 179.6(2) . . . . ?
C18 C17 C22 N2 176.2(3) . . . . ?
C16 C17 C22 N2 -3.2(4) . . . . ?
C18 C17 C22 C21 -3.2(4) . . . . ?
C16 C17 C22 C21 177.4(2) . . . . ?
C20 C21 C23 C28 -3.9(5) . . . . ?
C22 C21 C23 C28 179.8(3) . . . . ?
C20 C21 C23 C24 174.9(3) . . . . ?
C22 C21 C23 C24 -1.4(3) . . . . ?
C22 N2 C24 C23 -2.3(3) . . . . ?
C22 N2 C24 C25 176.3(3) . . . . ?
C28 C23 C24 N2 -178.8(2) . . . . ?
C21 C23 C24 N2 2.2(3) . . . . ?
C28 C23 C24 C25 2.5(4) . . . . ?
C21 C23 C24 C25 -176.5(2) . . . . ?
N2 C24 C25 C26 -178.7(3) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
N2 C24 C25 C29 0.1(4) . . . . ?
C23 C24 C25 C29 178.5(2) . . . . ?
C24 C25 C26 C27 -1.9(4) . . . . ?
C29 C25 C26 C27 179.3(2) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
C25 C26 C27 C47 -179.1(2) . . . . ?
C48 C47 C27 C28 -5.4(4) . . . . ?
C50 C47 C27 C28 -126.3(3) . . . . ?
C49 C47 C27 C28 114.4(3) . . . . ?
C48 C47 C27 C26 175.5(3) . . . . ?
C50 C47 C27 C26 54.7(3) . . . . ?
C49 C47 C27 C26 -64.6(3) . . . . ?
C26 C27 C28 C23 0.4(4) . . . . ?
C47 C27 C28 C23 -178.6(2) . . . . ?
C24 C23 C28 C27 -2.6(4) . . . . ?
C21 C23 C28 C27 176.1(3) . . . . ?
C26 C25 C29 C30 27.3(5) . . . . ?
C24 C25 C29 C30 -151.5(3) . . . . ?
C26 C25 C29 S1 -152.7(2) . . . . ?
C24 C25 C29 S1 28.5(4) . . . . ?
C32 S1 C29 C30 4.8(2) . . . . ?
C32 S1 C29 C25 -175.2(2) . . . . ?
C25 C29 C30 O3 -1.9(5) . . . . ?
S1 C29 C30 O3 178.1(2) . . . . ?
C25 C29 C30 C31 176.6(3) . . . . ?
S1 C29 C30 C31 -3.4(3) . . . . ?
C51 O3 C30 C29 170.0(4) . . . . ?
C51 O3 C30 C31 -8.4(4) . . . . ?
C52 O4 C31 C32 177.5(4) . . . . ?
C52 O4 C31 C30 -4.8(5) . . . . ?
C29 C30 C31 O4 -178.2(2) . . . . ?
O3 C30 C31 O4 0.3(4) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
O3 C30 C31 C32 178.2(2) . . . . ?
O4 C31 C32 C1 4.7(5) . . . . ?
C30 C31 C32 C1 -173.2(3) . . . . ?
O4 C31 C32 S1 -178.3(2) . . . . ?
C30 C31 C32 S1 3.9(3) . . . . ?
C2 C1 C32 C31 -26.4(4) . . . . ?
C6 C1 C32 C31 151.7(3) . . . . ?
C2 C1 C32 S1 156.9(2) . . . . ?
C6 C1 C32 S1 -25.0(3) . . . . ?
C29 S1 C32 C31 -5.0(2) . . . . ?
C29 S1 C32 C1 172.4(2) . . . . ?
C59 C58 C57 C56 -177.5(8) . . . . ?
C57 C58 C59 C60 -173.3(9) . . . . ?
C61 C60 C59 C58 -175.5(9) . . . . ?
C59 C60 C61 C62 65.8(11) . . . . ?
C58 C57 C56 C55 177.0(8) . . . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.070

