# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_e2713a
_database_code_depnum_ccdc_archive 'CCDC 1545780'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H88 N8 O4 S4, C H Cl3'
_chemical_formula_sum            'C77 H89 Cl3 N8 O4 S4'
_chemical_formula_weight         1425.15

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   20.9999(10)
_cell_length_b                   15.0842(6)
_cell_length_c                   24.1747(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.065(2)
_cell_angle_gamma                90.00
_cell_volume                     7582.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4481
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.46

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            51207
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         30.07
_reflns_number_total             22032
_reflns_number_gt                8698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1406P)²+0.0000P] 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_number_reflns         22032
_refine_ls_number_parameters     908
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.3068
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_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
S1 S 0.77891(6) 1.00541(6) 0.16088(4) 0.0359(3) Uani 1 1 d . . .
C1 C 0.75266(19) 0.9950(2) 0.08844(16) 0.0297(8) Uani 1 1 d . . .
C2 C 0.69113(19) 0.9649(2) 0.06742(16) 0.0299(8) Uani 1 1 d . . .
C3 C 0.67227(19) 0.9661(2) 0.00968(17) 0.0319(9) Uani 1 1 d . . .
C4 C 0.7132(2) 0.9980(3) -0.02591(18) 0.0368(9) Uani 1 1 d . . .
H4 H 0.6994 0.9972 -0.0651 0.044 Uiso 1 1 calc R . .
C5 C 0.7741(2) 1.0312(3) -0.00594(18) 0.0380(10) Uani 1 1 d . . .
C6 C 0.7927(2) 1.0285(3) 0.05202(17) 0.0353(9) Uani 1 1 d . . .
H6 H 0.8340 1.0502 0.0670 0.042 Uiso 1 1 calc R . .
O1 O 0.65111(13) 0.93358(17) 0.10299(11) 0.0334(6) Uani 1 1 d . . .
C7 C 0.6076(2) 0.9990(3) 0.1192(2) 0.0504(12) Uani 1 1 d . . .
H7A H 0.5740 1.0122 0.0873 0.061 Uiso 1 1 calc R . .
H7B H 0.6313 1.0545 0.1300 0.061 Uiso 1 1 calc R . .
C8 C 0.5779(3) 0.9662(4) 0.1660(3) 0.0765(19) Uani 1 1 d . . .
H8A H 0.6107 0.9651 0.1997 0.092 Uiso 1 1 calc R . .
H8B H 0.5635 0.9044 0.1581 0.092 Uiso 1 1 calc R . .
C9 C 0.5206(3) 1.0208(3) 0.1787(3) 0.0668(17) Uani 1 1 d . . .
H9A H 0.4855 1.0162 0.1469 0.080 Uiso 1 1 calc R . .
H9B H 0.5046 0.9963 0.2121 0.080 Uiso 1 1 calc R . .
N1 N 0.5376(2) 1.1151(3) 0.1886(2) 0.0692(14) Uani 1 1 d . . .
C10 C 0.5106(3) 1.1695(4) 0.1574(2) 0.0637(15) Uani 1 1 d . . .
H10 H 0.4810 1.1498 0.1265 0.076 Uiso 1 1 calc R . .
C11 C 0.5218(2) 1.2677(3) 0.1653(2) 0.0516(12) Uani 1 1 d . . .
C12 C 0.4935(3) 1.3221(4) 0.1261(3) 0.085(2) Uani 1 1 d . . .
H12 H 0.4669 1.2995 0.0942 0.102 Uiso 1 1 calc R . .
C13 C 0.5038(5) 1.4131(5) 0.1328(4) 0.120(3) Uani 1 1 d . . .
H13 H 0.4843 1.4516 0.1042 0.144 Uiso 1 1 calc R . .
N2 N 0.5394(3) 1.4486(4) 0.1769(4) 0.109(2) Uani 1 1 d . . .
C14 C 0.5662(3) 1.3902(6) 0.2152(3) 0.091(2) Uani 1 1 d . . .
H14 H 0.5918 1.4123 0.2478 0.109 Uiso 1 1 calc R . .
C15 C 0.5589(3) 1.3048(5) 0.2098(3) 0.0732(17) Uani 1 1 d . . .
H15 H 0.5803 1.2671 0.2380 0.088 Uiso 1 1 calc R . .
C16 C 0.8193(2) 1.0685(3) -0.0445(2) 0.0479(12) Uani 1 1 d . . .
C17 C 0.7930(3) 1.0548(4) -0.1068(2) 0.0698(17) Uani 1 1 d . . .
H17A H 0.7874 0.9913 -0.1146 0.105 Uiso 1 1 calc R . .
H17B H 0.8234 1.0796 -0.1300 0.105 Uiso 1 1 calc R . .
H17C H 0.7514 1.0849 -0.1155 0.105 Uiso 1 1 calc R . .
C18 C 0.8848(2) 1.0270(4) -0.0319(2) 0.0649(15) Uani 1 1 d . . .
H18A H 0.9038 1.0424 0.0063 0.097 Uiso 1 1 calc R . .
H18B H 0.9124 1.0491 -0.0583 0.097 Uiso 1 1 calc R . .
H18C H 0.8809 0.9624 -0.0353 0.097 Uiso 1 1 calc R . .
C19 C 0.8261(3) 1.1678(3) -0.0332(3) 0.0690(17) Uani 1 1 d . . .
H19A H 0.7838 1.1961 -0.0410 0.103 Uiso 1 1 calc R . .
H19B H 0.8551 1.1936 -0.0573 0.103 Uiso 1 1 calc R . .
H19C H 0.8438 1.1775 0.0060 0.103 Uiso 1 1 calc R . .
S2 S 0.59334(5) 0.94103(7) -0.02211(5) 0.0411(3) Uani 1 1 d . . .
C20 C 0.5707(2) 0.8380(2) 0.00365(17) 0.0335(9) Uani 1 1 d . . .
C21 C 0.6102(2) 0.7626(3) 0.00658(17) 0.0355(9) Uani 1 1 d . . .
C22 C 0.5833(2) 0.6808(3) 0.01923(18) 0.0365(9) Uani 1 1 d . . .
C23 C 0.5205(2) 0.6762(3) 0.02993(18) 0.0393(10) Uani 1 1 d . . .
H23 H 0.5037 0.6205 0.0393 0.047 Uiso 1 1 calc R . .
C24 C 0.4813(2) 0.7508(3) 0.02741(18) 0.0387(10) Uani 1 1 d . . .
C25 C 0.5077(2) 0.8317(3) 0.01431(18) 0.0358(9) Uani 1 1 d . . .
H25 H 0.4820 0.8836 0.0127 0.043 Uiso 1 1 calc R . .
O2 O 0.67296(13) 0.76958(18) -0.00042(13) 0.0414(7) Uani 1 1 d . . .
C26 C 0.6873(2) 0.7537(3) -0.0549(2) 0.0507(12) Uani 1 1 d . . .
H26A H 0.6650 0.7972 -0.0816 0.061 Uiso 1 1 calc R . .
H26B H 0.6737 0.6933 -0.0675 0.061 Uiso 1 1 calc R . .
C27 C 0.7595(2) 0.7636(4) -0.0511(2) 0.0547(13) Uani 1 1 d . . .
H27A H 0.7720 0.8249 -0.0396 0.066 Uiso 1 1 calc R . .
H27B H 0.7809 0.7226 -0.0224 0.066 Uiso 1 1 calc R . .
C28 C 0.7815(2) 0.7437(4) -0.1067(2) 0.0630(15) Uani 1 1 d . . .
H28A H 0.7704 0.6819 -0.1180 0.076 Uiso 1 1 calc R . .
H28B H 0.7598 0.7839 -0.1358 0.076 Uiso 1 1 calc R . .
N3 N 0.8528(2) 0.7567(3) -0.1007(2) 0.0642(12) Uani 1 1 d . . .
C29 C 0.8728(3) 0.8138(4) -0.1298(2) 0.0616(14) Uani 1 1 d . . .
H29 H 0.8427 0.8466 -0.1548 0.074 Uiso 1 1 calc R . .
C30 C 0.9419(2) 0.8337(3) -0.1275(2) 0.0501(12) Uani 1 1 d . . .
C31 C 0.9608(3) 0.9048(4) -0.1557(3) 0.0691(16) Uani 1 1 d . . .
H31 H 0.9298 0.9426 -0.1762 0.083 Uiso 1 1 calc R . .
C32 C 1.0270(4) 0.9217(5) -0.1540(3) 0.083(2) Uani 1 1 d . . .
H32 H 1.0403 0.9727 -0.1725 0.099 Uiso 1 1 calc R . .
N4 N 1.0705(3) 0.8696(5) -0.1278(3) 0.0929(19) Uani 1 1 d . . .
C33 C 1.0520(3) 0.8011(5) -0.1016(3) 0.083(2) Uani 1 1 d . . .
H33 H 1.0840 0.7633 -0.0826 0.100 Uiso 1 1 calc R . .
C34 C 0.9889(3) 0.7806(4) -0.1000(2) 0.0626(15) Uani 1 1 d . . .
H34 H 0.9778 0.7300 -0.0800 0.075 Uiso 1 1 calc R . .
C35 C 0.4103(2) 0.7476(3) 0.0379(2) 0.0537(13) Uani 1 1 d . . .
C36 C 0.3903(3) 0.6560(4) 0.0533(4) 0.102(3) Uani 1 1 d . . .
H36A H 0.3458 0.6576 0.0613 0.152 Uiso 1 1 calc R . .
H36B H 0.4186 0.6355 0.0865 0.152 Uiso 1 1 calc R . .
H36C H 0.3933 0.6153 0.0222 0.152 Uiso 1 1 calc R . .
C37 C 0.4018(3) 0.8101(4) 0.0867(3) 0.0700(16) Uani 1 1 d . . .
H37A H 0.3566 0.8099 0.0928 0.105 Uiso 1 1 calc R . .
H37B H 0.4143 0.8704 0.0776 0.105 Uiso 1 1 calc R . .
H37C H 0.4289 0.7898 0.1206 0.105 Uiso 1 1 calc R . .
C38 C 0.3673(2) 0.7810(4) -0.0155(3) 0.0714(17) Uani 1 1 d . . .
H38A H 0.3748 0.7443 -0.0474 0.107 Uiso 1 1 calc R . .
H38B H 0.3781 0.8428 -0.0226 0.107 Uiso 1 1 calc R . .
H38C H 0.3220 0.7769 -0.0102 0.107 Uiso 1 1 calc R . .
S3 S 0.62241(6) 0.57755(7) 0.01444(5) 0.0465(3) Uani 1 1 d . . .
C39 C 0.7056(2) 0.5875(2) 0.04106(17) 0.0354(9) Uani 1 1 d . . .
C40 C 0.72735(19) 0.6258(2) 0.09264(16) 0.0302(9) Uani 1 1 d . . .
C41 C 0.7919(2) 0.6163(2) 0.11465(16) 0.0320(9) Uani 1 1 d . . .
C42 C 0.8336(2) 0.5721(3) 0.08403(19) 0.0366(10) Uani 1 1 d . . .
H42 H 0.8777 0.5676 0.0993 0.044 Uiso 1 1 calc R . .
C43 C 0.8134(2) 0.5347(3) 0.03248(19) 0.0397(10) Uani 1 1 d . . .
C44 C 0.7488(2) 0.5436(3) 0.01147(18) 0.0410(11) Uani 1 1 d . . .
H44 H 0.7334 0.5190 -0.0241 0.049 Uiso 1 1 calc R . .
O3 O 0.68610(13) 0.67532(17) 0.11971(12) 0.0384(7) Uani 1 1 d . . .
C45 C 0.6540(2) 0.6314(3) 0.1592(2) 0.0499(12) Uani 1 1 d . . .
H45A H 0.6850 0.6090 0.1907 0.060 Uiso 1 1 calc R . .
H45B H 0.6283 0.5810 0.1418 0.060 Uiso 1 1 calc R . .
C46 C 0.6101(3) 0.7033(3) 0.1790(2) 0.0613(15) Uani 1 1 d . . .
H46A H 0.6364 0.7552 0.1931 0.074 Uiso 1 1 calc R . .
H46B H 0.5784 0.7230 0.1471 0.074 Uiso 1 1 calc R . .
C47 C 0.5766(3) 0.6689(4) 0.2230(3) 0.0731(17) Uani 1 1 d . . .
H47A H 0.6080 0.6478 0.2546 0.088 Uiso 1 1 calc R . .
H47B H 0.5490 0.6183 0.2087 0.088 Uiso 1 1 calc R . .
N5 N 0.5361(2) 0.7410(3) 0.2423(2) 0.0774(16) Uani 1 1 d . . .
C48 C 0.4765(3) 0.7329(4) 0.2339(3) 0.0608(14) Uani 1 1 d . . .
H48 H 0.4576 0.6835 0.2134 0.073 Uiso 1 1 calc R . .
C49 C 0.4352(2) 0.7998(4) 0.2556(2) 0.0542(13) Uani 1 1 d . . .
C50 C 0.3697(3) 0.7926(4) 0.2420(3) 0.0728(17) Uani 1 1 d . . .
H50 H 0.3515 0.7465 0.2182 0.087 Uiso 1 1 calc R . .
C51 C 0.3299(4) 0.8546(6) 0.2641(3) 0.092(2) Uani 1 1 d . . .
H51 H 0.2847 0.8511 0.2534 0.110 Uiso 1 1 calc R . .
N6 N 0.3537(3) 0.9180(4) 0.2994(3) 0.0880(18) Uani 1 1 d . . .
C52 C 0.4171(3) 0.9223(4) 0.3128(3) 0.0750(18) Uani 1 1 d . . .
H52 H 0.4345 0.9663 0.3388 0.090 Uiso 1 1 calc R . .
C53 C 0.4588(3) 0.8662(3) 0.2910(2) 0.0566(13) Uani 1 1 d . . .
H53 H 0.5039 0.8737 0.3006 0.068 Uiso 1 1 calc R . .
C54 C 0.8597(3) 0.4864(3) -0.0008(2) 0.0605(15) Uani 1 1 d D . .
C55 C 0.8660(6) 0.5313(7) -0.0529(4) 0.076(4) Uani 0.576(9) 1 d PD . .
H55A H 0.8871 0.5887 -0.0448 0.113 Uiso 0.576(9) 1 calc PR . .
H55B H 0.8232 0.5407 -0.0741 0.113 Uiso 0.576(9) 1 calc PR . .
H55C H 0.8918 0.4949 -0.0748 0.113 Uiso 0.576(9) 1 calc PR . .
C56 C 0.8343(4) 0.3877(5) -0.0083(4) 0.051(3) Uani 0.576(9) 1 d PD . .
H56A H 0.8646 0.3524 -0.0264 0.076 Uiso 0.576(9) 1 calc PR . .
H56B H 0.7921 0.3873 -0.0314 0.076 Uiso 0.576(9) 1 calc PR . .
H56C H 0.8305 0.3622 0.0284 0.076 Uiso 0.576(9) 1 calc PR . .
C57 C 0.9280(4) 0.4735(7) 0.0369(4) 0.060(3) Uani 0.576(9) 1 d PD . .
H57A H 0.9218 0.4476 0.0729 0.089 Uiso 0.576(9) 1 calc PR . .
H57B H 0.9493 0.5312 0.0431 0.089 Uiso 0.576(9) 1 calc PR . .
H57C H 0.9548 0.4339 0.0178 0.089 Uiso 0.576(9) 1 calc PR . .
S4 S 0.82506(5) 0.64285(7) 0.18374(5) 0.0384(3) Uani 1 1 d . . .
C58 C 0.79050(19) 0.7443(2) 0.20225(16) 0.0302(8) Uani 1 1 d . A .
C59 C 0.79128(19) 0.8204(2) 0.17051(16) 0.0301(8) Uani 1 1 d . . .
C60 C 0.77048(19) 0.8999(2) 0.19132(16) 0.0301(8) Uani 1 1 d . A .
C61 C 0.75027(19) 0.9008(2) 0.24415(16) 0.0305(9) Uani 1 1 d . . .
H61 H 0.7358 0.9550 0.2581 0.037 Uiso 1 1 calc R A .
C62 C 0.75078(19) 0.8249(2) 0.27679(16) 0.0311(9) Uani 1 1 d . A .
C63 C 0.77095(19) 0.7469(2) 0.25461(16) 0.0325(9) Uani 1 1 d . . .
H63 H 0.7714 0.6938 0.2758 0.039 Uiso 1 1 calc R A .
O4 O 0.81154(13) 0.81740(18) 0.11854(11) 0.0356(7) Uani 1 1 d . A .
C64 C 0.8780(2) 0.8339(4) 0.1208(2) 0.0507(12) Uani 1 1 d . . .
H64A H 0.9025 0.8004 0.1520 0.061 Uiso 1 1 calc R A .
H64B H 0.8871 0.8978 0.1269 0.061 Uiso 1 1 calc R . .
C65 C 0.8975(2) 0.8045(4) 0.0658(2) 0.0602(14) Uani 1 1 d . A .
H65A H 0.8875 0.7408 0.0601 0.072 Uiso 1 1 calc R . .
H65B H 0.8720 0.8378 0.0350 0.072 Uiso 1 1 calc R . .
C66 C 0.9677(3) 0.8192(5) 0.0634(2) 0.0778(19) Uani 1 1 d . . .
H66A H 0.9780 0.8011 0.0263 0.093 Uiso 1 1 calc R A .
H66B H 0.9779 0.8830 0.0686 0.093 Uiso 1 1 calc R . .
N7 N 1.0070(2) 0.7679(4) 0.1070(2) 0.0734(15) Uani 1 1 d . A .
C67 C 1.0381(3) 0.8117(5) 0.1465(3) 0.0768(18) Uani 1 1 d . . .
H67 H 1.0376 0.8746 0.1442 0.092 Uiso 1 1 calc R A .
C68 C 1.0750(3) 0.7699(5) 0.1958(3) 0.0753(18) Uani 1 1 d . A .
C69 C 1.1091(3) 0.8234(6) 0.2372(3) 0.093(2) Uani 1 1 d . . .
H69 H 1.1086 0.8862 0.2342 0.112 Uiso 1 1 calc R A .
C70 C 1.1435(4) 0.7810(6) 0.2823(3) 0.098(2) Uani 1 1 d . A .
H70 H 1.1685 0.8166 0.3096 0.117 Uiso 1 1 calc R . .
N8 N 1.1441(3) 0.6934(5) 0.2904(3) 0.104(2) Uani 1 1 d . . .
C71 C 1.1090(4) 0.6442(5) 0.2525(3) 0.088(2) Uani 1 1 d . A .
H71 H 1.1069 0.5821 0.2586 0.106 Uiso 1 1 calc R . .
C72 C 1.0745(3) 0.6801(5) 0.2034(4) 0.092(2) Uani 1 1 d . . .
H72 H 1.0513 0.6427 0.1761 0.111 Uiso 1 1 calc R A .
C73 C 0.7302(2) 0.8319(3) 0.33492(17) 0.0355(9) Uani 1 1 d . . .
C74 C 0.6623(2) 0.8731(3) 0.3297(2) 0.0481(12) Uani 1 1 d . A .
H74A H 0.6627 0.9315 0.3120 0.072 Uiso 1 1 calc R . .
H74B H 0.6496 0.8796 0.3670 0.072 Uiso 1 1 calc R . .
H74C H 0.6316 0.8345 0.3069 0.072 Uiso 1 1 calc R . .
C75 C 0.7790(2) 0.8901(3) 0.37128(18) 0.0442(11) Uani 1 1 d . A .
H75A H 0.8217 0.8628 0.3743 0.066 Uiso 1 1 calc R . .
H75B H 0.7663 0.8960 0.4086 0.066 Uiso 1 1 calc R . .
H75C H 0.7803 0.9489 0.3542 0.066 Uiso 1 1 calc R . .
C76 C 0.7290(3) 0.7402(3) 0.36302(19) 0.0487(12) Uani 1 1 d . A .
H76A H 0.6992 0.7011 0.3396 0.073 Uiso 1 1 calc R . .
H76B H 0.7148 0.7468 0.3997 0.073 Uiso 1 1 calc R . .
H76C H 0.7723 0.7144 0.3676 0.073 Uiso 1 1 calc R . .
C77 C 0.7420(4) 0.4481(5) 0.8133(3) 0.099(2) Uani 1 1 d . . .
H77 H 0.7811 0.4863 0.8215 0.119 Uiso 1 1 calc R . .
Cl1 Cl 0.68093(12) 0.49213(16) 0.85019(11) 0.1305(9) Uani 1 1 d . . .
Cl2 Cl 0.76238(11) 0.33887(15) 0.83769(11) 0.1220(8) Uani 1 1 d . . .
Cl3 Cl 0.71698(13) 0.45057(18) 0.74319(9) 0.1370(9) Uani 1 1 d . . .
C56A C 0.8265(8) 0.4697(12) -0.0643(5) 0.098(6) Uani 0.424(9) 1 d PD A 2
H56D H 0.8590 0.4488 -0.0867 0.147 Uiso 0.424(9) 1 calc PR A 2
H56E H 0.8076 0.5252 -0.0801 0.147 Uiso 0.424(9) 1 calc PR A 2
H56F H 0.7926 0.4248 -0.0647 0.147 Uiso 0.424(9) 1 calc PR A 2
C55A C 0.9122(7) 0.5631(7) -0.0149(6) 0.071(5) Uani 0.424(9) 1 d PD A 2
H55D H 0.9372 0.5837 0.0200 0.107 Uiso 0.424(9) 1 calc PR A 2
H55E H 0.8889 0.6133 -0.0340 0.107 Uiso 0.424(9) 1 calc PR A 2
H55F H 0.9412 0.5375 -0.0390 0.107 Uiso 0.424(9) 1 calc PR A 2
C57A C 0.8944(8) 0.4137(8) 0.0260(6) 0.073(5) Uani 0.424(9) 1 d PD A 2
H57D H 0.9244 0.3908 0.0020 0.109 Uiso 0.424(9) 1 calc PR A 2
H57E H 0.8642 0.3668 0.0331 0.109 Uiso 0.424(9) 1 calc PR A 2
H57F H 0.9184 0.4335 0.0616 0.109 Uiso 0.424(9) 1 calc PR 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
S1 C1 1.768(4) . ?
S1 C60 1.773(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.396(5) . ?
C2 O1 1.368(4) . ?
C2 C3 1.397(6) . ?
C3 C4 1.385(5) . ?
C3 S2 1.767(4) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 C16 1.529(6) . ?
C6 H6 0.9500 . ?
O1 C7 1.436(5) . ?
C7 C8 1.454(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.478(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C10 1.200(7) . ?
C10 C11 1.509(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.329(7) . ?
C11 C15 1.357(8) . ?
C12 C13 1.395(9) . ?
C12 H12 0.9500 . ?
C13 N2 1.326(10) . ?
C13 H13 0.9500 . ?
N2 C14 1.343(10) . ?
C14 C15 1.302(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C18 1.502(7) . ?
C16 C19 1.526(7) . ?
C16 C17 1.544(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S2 C20 1.763(4) . ?
C20 C25 1.386(6) . ?
C20 C21 1.404(6) . ?
C21 O2 1.355(5) . ?
C21 C22 1.410(6) . ?
C22 C23 1.380(6) . ?
C22 S3 1.771(4) . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(6) . ?
C24 C35 1.547(6) . ?
C25 H25 0.9500 . ?
O2 C26 1.412(6) . ?
C26 C27 1.513(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N3 1.498(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N3 C29 1.223(6) . ?
C29 C30 1.474(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(7) . ?
C30 C34 1.369(8) . ?
C31 C32 1.409(9) . ?
C31 H31 0.9500 . ?
C32 N4 1.300(9) . ?
C32 H32 0.9500 . ?
N4 C33 1.300(9) . ?
C33 C34 1.366(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.507(7) . ?
C35 C37 1.539(8) . ?
C35 C38 1.552(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
S3 C39 1.780(4) . ?
C39 C40 1.392(5) . ?
C39 C44 1.400(6) . ?
C40 O3 1.377(4) . ?
C40 C41 1.392(6) . ?
C41 C42 1.393(5) . ?
C41 S4 1.763(4) . ?
C42 C43 1.379(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(6) . ?
C43 C54 1.529(6) . ?
C44 H44 0.9500 . ?
O3 C45 1.409(5) . ?
C45 C46 1.542(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.452(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N5 1.495(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N5 C48 1.245(7) . ?
C48 C49 1.474(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(8) . ?
C49 C53 1.366(7) . ?
C50 C51 1.407(9) . ?
C50 H50 0.9500 . ?
C51 N6 1.332(9) . ?
C51 H51 0.9500 . ?
N6 C52 1.326(9) . ?
C52 C53 1.375(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C57A 1.422(11) . ?
C54 C55 1.452(8) . ?
C54 C56 1.584(8) . ?
C54 C57 1.600(9) . ?
C54 C56A 1.615(13) . ?
C54 C55A 1.666(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
S4 C58 1.777(4) . ?
C58 C59 1.383(5) . ?
C58 C63 1.385(5) . ?
C59 O4 1.383(5) . ?
C59 C60 1.394(5) . ?
C60 C61 1.401(5) . ?
C61 C62 1.390(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(5) . ?
C62 C73 1.531(5) . ?
C63 H63 0.9500 . ?
O4 C64 1.412(5) . ?
C64 C65 1.512(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.501(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N7 1.464(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N7 C67 1.266(8) . ?
C67 C68 1.469(9) . ?
C67 H67 0.9500 . ?
C68 C72 1.367(9) . ?
C68 C69 1.401(9) . ?
C69 C70 1.378(10) . ?
C69 H69 0.9500 . ?
C70 N8 1.335(9) . ?
C70 H70 0.9500 . ?
N8 C71 1.322(9) . ?
C71 C72 1.410(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C75 1.531(6) . ?
C73 C76 1.543(6) . ?
C73 C74 1.545(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 Cl3 1.703(7) . ?
C77 Cl2 1.782(8) . ?
C77 Cl1 1.790(8) . ?
C77 H77 1.0000 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C60 107.20(17) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 S1 117.5(3) . . ?
C2 C1 S1 122.2(3) . . ?
O1 C2 C3 121.3(3) . . ?
O1 C2 C1 120.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 S2 115.5(3) . . ?
C2 C3 S2 123.3(3) . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 C16 122.6(4) . . ?
C6 C5 C16 120.6(4) . . ?
C1 C6 C5 122.2(4) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C2 O1 C7 113.8(3) . . ?
O1 C7 C8 109.7(4) . . ?
O1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 114.1(5) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C8 112.0(5) . . ?
N1 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 N1 C9 118.3(6) . . ?
N1 C10 C11 122.7(6) . . ?
N1 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C15 117.4(6) . . ?
C12 C11 C10 118.0(5) . . ?
C15 C11 C10 124.5(5) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N2 C13 C12 123.5(7) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 N2 C14 115.1(6) . . ?
C15 C14 N2 123.2(7) . . ?
C15 C14 H14 118.4 . . ?
N2 C14 H14 118.4 . . ?
C14 C15 C11 122.2(7) . . ?
C14 C15 H15 118.9 . . ?
C11 C15 H15 118.9 . . ?
C18 C16 C19 108.2(4) . . ?
C18 C16 C5 110.6(4) . . ?
C19 C16 C5 107.6(4) . . ?
C18 C16 C17 109.6(4) . . ?
C19 C16 C17 108.5(5) . . ?
C5 C16 C17 112.2(4) . . ?
C20 S2 C3 108.54(19) . . ?
C25 C20 C21 120.5(4) . . ?
C25 C20 S2 116.0(3) . . ?
C21 C20 S2 123.0(3) . . ?
O2 C21 C22 121.4(4) . . ?
O2 C21 C20 120.6(4) . . ?
C22 C21 C20 117.9(4) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 S3 115.6(3) . . ?
C21 C22 S3 123.5(3) . . ?
C22 C23 C24 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C35 123.0(4) . . ?
C25 C24 C35 119.2(4) . . ?
C20 C25 C24 121.6(4) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C21 O2 C26 116.2(3) . . ?
O2 C26 C27 105.6(4) . . ?
O2 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O2 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 110.8(4) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N3 C28 C27 108.3(5) . . ?
N3 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N3 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 N3 C28 117.0(5) . . ?
N3 C29 C30 122.4(6) . . ?
N3 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C34 117.6(5) . . ?
C31 C30 C29 119.8(5) . . ?
C34 C30 C29 122.6(5) . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N4 C32 C31 121.8(6) . . ?
N4 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 N4 C33 118.7(6) . . ?
N4 C33 C34 123.5(7) . . ?
N4 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C30 119.3(6) . . ?
C33 C34 H34 120.3 . . ?
C30 C34 H34 120.3 . . ?
C36 C35 C37 107.8(5) . . ?
C36 C35 C24 112.3(4) . . ?
C37 C35 C24 109.0(4) . . ?
C36 C35 C38 110.7(5) . . ?
C37 C35 C38 108.8(4) . . ?
C24 C35 C38 108.3(4) . . ?
C22 S3 C39 110.00(19) . . ?
C40 C39 C44 119.9(4) . . ?
C40 C39 S3 122.8(3) . . ?
C44 C39 S3 116.7(3) . . ?
O3 C40 C39 120.1(4) . . ?
O3 C40 C41 121.2(3) . . ?
C39 C40 C41 118.7(4) . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 S4 114.7(3) . . ?
C40 C41 S4 125.0(3) . . ?
C43 C42 C41 122.6(4) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 116.9(4) . . ?
C42 C43 C54 122.2(4) . . ?
C44 C43 C54 120.9(4) . . ?
C43 C44 C39 122.0(4) . . ?
C43 C44 H44 119.0 . . ?
C39 C44 H44 119.0 . . ?
C40 O3 C45 117.4(3) . . ?
O3 C45 C46 104.1(4) . . ?
O3 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
O3 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 110.5(5) . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 N5 109.0(5) . . ?
C46 C47 H47A 109.9 . . ?
N5 C47 H47A 109.9 . . ?
C46 C47 H47B 109.9 . . ?
N5 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C48 N5 C47 118.7(5) . . ?
N5 C48 C49 120.2(5) . . ?
N5 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C53 118.1(5) . . ?
C50 C49 C48 118.8(5) . . ?
C53 C49 C48 123.0(5) . . ?
C49 C50 C51 119.1(7) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
N6 C51 C50 122.0(7) . . ?
N6 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 N6 C52 117.8(6) . . ?
N6 C52 C53 123.2(7) . . ?
N6 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C49 C53 C52 119.8(6) . . ?
C49 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C57A C54 C55 130.7(8) . . ?
C57A C54 C43 116.8(7) . . ?
C55 C54 C43 112.0(5) . . ?
C57A C54 C56 58.0(8) . . ?
C55 C54 C56 114.2(7) . . ?
C43 C54 C56 106.3(4) . . ?
C55 C54 C57 111.5(7) . . ?
C43 C54 C57 110.1(5) . . ?
C56 C54 C57 102.2(6) . . ?
C57A C54 C56A 116.0(10) . . ?
C43 C54 C56A 110.7(7) . . ?
C57 C54 C56A 139.1(7) . . ?
C57A C54 C55A 108.5(8) . . ?
C43 C54 C55A 105.3(5) . . ?
C56 C54 C55A 148.4(6) . . ?
C56A C54 C55A 97.1(8) . . ?
C41 S4 C58 108.23(18) . . ?
C59 C58 C63 120.8(3) . . ?
C59 C58 S4 122.6(3) . . ?
C63 C58 S4 116.0(3) . . ?
O4 C59 C58 120.4(3) . . ?
O4 C59 C60 120.6(3) . . ?
C58 C59 C60 119.0(4) . . ?
C59 C60 C61 119.2(3) . . ?
C59 C60 S1 124.6(3) . . ?
C61 C60 S1 115.5(3) . . ?
C62 C61 C60 122.0(3) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C63 C62 C61 117.3(4) . . ?
C63 C62 C73 123.7(3) . . ?
C61 C62 C73 119.0(3) . . ?
C62 C63 C58 121.6(4) . . ?
C62 C63 H63 119.2 . . ?
C58 C63 H63 119.2 . . ?
C59 O4 C64 112.8(3) . . ?
O4 C64 C65 107.5(4) . . ?
O4 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
O4 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C66 C65 C64 112.2(5) . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
N7 C66 C65 110.6(5) . . ?
N7 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C67 N7 C66 116.5(6) . . ?
N7 C67 C68 123.1(7) . . ?
N7 C67 H67 118.4 . . ?
C68 C67 H67 118.4 . . ?
C72 C68 C69 119.2(7) . . ?
C72 C68 C67 121.4(7) . . ?
C69 C68 C67 119.4(7) . . ?
C70 C69 C68 117.2(8) . . ?
C70 C69 H69 121.4 . . ?
C68 C69 H69 121.4 . . ?
N8 C70 C69 124.6(8) . . ?
N8 C70 H70 117.7 . . ?
C69 C70 H70 117.7 . . ?
C71 N8 C70 117.5(7) . . ?
N8 C71 C72 122.5(7) . . ?
N8 C71 H71 118.7 . . ?
C72 C71 H71 118.7 . . ?
C68 C72 C71 118.8(7) . . ?
C68 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C75 C73 C62 108.3(3) . . ?
C75 C73 C76 108.2(4) . . ?
C62 C73 C76 111.5(3) . . ?
C75 C73 C74 110.6(3) . . ?
C62 C73 C74 109.2(3) . . ?
C76 C73 C74 109.0(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl3 C77 Cl2 112.0(4) . . ?
Cl3 C77 Cl1 110.2(5) . . ?
Cl2 C77 Cl1 109.5(4) . . ?
Cl3 C77 H77 108.3 . . ?
Cl2 C77 H77 108.3 . . ?
Cl1 C77 H77 108.3 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_e2737a
_database_code_depnum_ccdc_archive 'CCDC 1545778'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H88 N8 O4 S4'
_chemical_formula_sum            'C76 H88 N8 O4 S4'
_chemical_formula_weight         1305.78

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.021(3)
_cell_length_b                   15.136(3)
_cell_length_c                   34.374(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.023(3)
_cell_angle_gamma                90.00
_cell_volume                     7285(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5933
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      22.92

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            56024
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.01
_reflns_number_total             17081
_reflns_number_gt                8890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1990P)²+74.4833P] 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     SHELXL
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17081
_refine_ls_number_parameters     801
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1090
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
S1 S 0.07863(17) 0.85948(14) 0.18694(5) 0.0374(5) Uani 1 1 d . . .
C1 C 0.0592(6) 0.7585(5) 0.2108(2) 0.0332(18) Uani 1 1 d . . .
C2 C 0.0676(6) 0.6751(6) 0.1924(2) 0.0364(19) Uani 1 1 d . . .
C3 C 0.0421(6) 0.6018(5) 0.2118(2) 0.0361(19) Uani 1 1 d . . .
C4 C 0.0063(6) 0.6072(5) 0.2492(2) 0.0324(17) Uani 1 1 d . . .
H4 H -0.0114 0.5545 0.2620 0.039 Uiso 1 1 calc R . .
C5 C -0.0037(6) 0.6870(5) 0.26754(18) 0.0308(17) Uani 1 1 d . . .
C6 C 0.0242(6) 0.7625(5) 0.24785(19) 0.0313(17) Uani 1 1 d . . .
H6 H 0.0191 0.8184 0.2601 0.038 Uiso 1 1 calc R . .
O1 O 0.1056(4) 0.6706(4) 0.15643(14) 0.0380(14) Uani 1 1 d . . .
C7 C 0.0353(7) 0.6735(6) 0.1246(2) 0.044(2) Uani 1 1 d . . .
H7A H -0.0042 0.7275 0.1263 0.053 Uiso 1 1 calc R . .
H7B H -0.0073 0.6215 0.1255 0.053 Uiso 1 1 calc R . .
C8 C 0.0872(7) 0.6737(6) 0.0870(2) 0.044(2) Uani 1 1 d . . .
H8A H 0.1220 0.7302 0.0846 0.053 Uiso 1 1 calc R . .
H8B H 0.1345 0.6251 0.0876 0.053 Uiso 1 1 calc R . .
C9 C 0.0187(7) 0.6624(7) 0.0525(2) 0.050(2) Uani 1 1 d . . .
H9A H 0.0548 0.6619 0.0285 0.060 Uiso 1 1 calc R . .
H9B H -0.0140 0.6048 0.0544 0.060 Uiso 1 1 calc R . .
N1 N -0.0525(6) 0.7325(6) 0.04956(19) 0.048(2) Uani 1 1 d . . .
C10 C -0.1382(8) 0.7140(7) 0.0561(3) 0.052(2) Uani 1 1 d . . .
H10 H -0.1532 0.6541 0.0612 0.063 Uiso 1 1 calc R . .
C11 C -0.2140(4) 0.7770(4) 0.0563(2) 0.053(3) Uani 1 1 d G . .
C12 C -0.2058(4) 0.8614(5) 0.0409(2) 0.056(3) Uani 1 1 d G . .
H12 H -0.1502 0.8774 0.0279 0.067 Uiso 1 1 calc R . .
N2 N -0.2791(6) 0.9223(4) 0.0444(2) 0.090(4) Uani 1 1 d G . .
C13 C -0.3605(5) 0.8988(5) 0.0633(3) 0.086(4) Uani 1 1 d G . .
H13 H -0.4106 0.9404 0.0657 0.103 Uiso 1 1 calc R . .
C14 C -0.3687(5) 0.8145(6) 0.0788(3) 0.107(6) Uani 1 1 d G . .
H14 H -0.4243 0.7984 0.0917 0.128 Uiso 1 1 calc R . .
C15 C -0.2954(6) 0.7536(5) 0.0753(3) 0.120(7) Uani 1 1 d G . .
H15 H -0.3010 0.6959 0.0859 0.144 Uiso 1 1 calc R . .
C16 C -0.0429(5) 0.6953(5) 0.30815(18) 0.0251(15) Uani 1 1 d . . .
C17 C -0.1369(6) 0.7486(6) 0.3048(2) 0.0355(18) Uani 1 1 d . . .
H17A H -0.1238 0.8084 0.2955 0.053 Uiso 1 1 calc R . .
H17B H -0.1642 0.7521 0.3304 0.053 Uiso 1 1 calc R . .
H17C H -0.1822 0.7192 0.2864 0.053 Uiso 1 1 calc R . .
C18 C 0.0291(6) 0.7440(6) 0.3353(2) 0.038(2) Uani 1 1 d . . .
H18A H 0.0876 0.7088 0.3386 0.057 Uiso 1 1 calc R . .
H18B H 0.0019 0.7530 0.3606 0.057 Uiso 1 1 calc R . .
H18C H 0.0441 0.8014 0.3239 0.057 Uiso 1 1 calc R . .
C19 C -0.0645(6) 0.6062(5) 0.3259(2) 0.0347(18) Uani 1 1 d . . .
H19A H -0.1156 0.5770 0.3102 0.052 Uiso 1 1 calc R . .
H19B H -0.0849 0.6147 0.3525 0.052 Uiso 1 1 calc R . .
H19C H -0.0070 0.5694 0.3266 0.052 Uiso 1 1 calc R . .
S2 S 0.03297(19) 0.49500(14) 0.19013(6) 0.0441(6) Uani 1 1 d . . .
C20 C 0.1385(7) 0.4760(5) 0.1661(2) 0.0351(19) Uani 1 1 d . . .
C21 C 0.2293(7) 0.4830(5) 0.1846(2) 0.0359(19) Uani 1 1 d . . .
C22 C 0.3082(7) 0.4512(5) 0.1651(2) 0.0360(19) Uani 1 1 d . . .
C23 C 0.2950(7) 0.4133(6) 0.1285(2) 0.0367(19) Uani 1 1 d . . .
H23 H 0.3485 0.3904 0.1161 0.044 Uiso 1 1 calc R . .
C24 C 0.2035(6) 0.4082(5) 0.10936(19) 0.0321(17) Uani 1 1 d . A .
C25 C 0.1265(6) 0.4405(5) 0.12882(19) 0.0337(18) Uani 1 1 d . . .
H25 H 0.0643 0.4384 0.1164 0.040 Uiso 1 1 calc R . .
O2 O 0.2396(5) 0.5221(4) 0.22031(14) 0.0425(15) Uani 1 1 d . . .
C26 C 0.2420(8) 0.4634(6) 0.2531(2) 0.047(2) Uani 1 1 d . . .
H26A H 0.3015 0.4280 0.2540 0.056 Uiso 1 1 calc R . .
H26B H 0.1869 0.4226 0.2511 0.056 Uiso 1 1 calc R . .
C27 C 0.2379(7) 0.5196(7) 0.2890(2) 0.045(2) Uani 1 1 d . . .
H27A H 0.1785 0.5550 0.2874 0.054 Uiso 1 1 calc R . .
H27B H 0.2926 0.5611 0.2901 0.054 Uiso 1 1 calc R . .
C28 C 0.2408(8) 0.4646(7) 0.3265(2) 0.048(2) Uani 1 1 d . . .
H28A H 0.1957 0.4144 0.3234 0.058 Uiso 1 1 calc R . .
H28B H 0.3058 0.4404 0.3318 0.058 Uiso 1 1 calc R . .
N3 N 0.2149(6) 0.5197(6) 0.35840(18) 0.048(2) Uani 1 1 d . . .
C29 C 0.1460(6) 0.4962(6) 0.3771(2) 0.042(2) Uani 1 1 d . . .
H29 H 0.1163 0.4414 0.3705 0.050 Uiso 1 1 calc R . .
C30 C 0.1077(7) 0.5480(7) 0.4088(2) 0.045(2) Uani 1 1 d . . .
C34 C 0.0368(7) 0.5117(8) 0.4298(3) 0.057(3) Uani 1 1 d . . .
H34 H 0.0148 0.4534 0.4243 0.068 Uiso 1 1 calc R . .
C33 C -0.0030(7) 0.5612(8) 0.4593(3) 0.054(3) Uani 1 1 d . . .
H33 H -0.0527 0.5379 0.4740 0.065 Uiso 1 1 calc R . .
C32 C 0.0328(7) 0.6453(7) 0.4662(3) 0.051(2) Uani 1 1 d . . .
H32 H 0.0069 0.6795 0.4863 0.062 Uiso 1 1 calc R . .
N4 N 0.1026(6) 0.6809(6) 0.4457(2) 0.054(2) Uani 1 1 d . . .
C31 C 0.1381(7) 0.6328(7) 0.4177(2) 0.050(2) Uani 1 1 d . . .
H31 H 0.1868 0.6579 0.4030 0.060 Uiso 1 1 calc R . .
C35 C 0.1902(6) 0.3660(5) 0.0689(2) 0.0383(19) Uani 1 1 d D . .
C36 C 0.2496(11) 0.4151(10) 0.0403(3) 0.051(4) Uani 0.666(18) 1 d PD A 1
H36A H 0.3172 0.4114 0.0489 0.076 Uiso 0.666(18) 1 calc PR A 1
H36B H 0.2299 0.4773 0.0392 0.076 Uiso 0.666(18) 1 calc PR A 1
H36C H 0.2400 0.3885 0.0144 0.076 Uiso 0.666(18) 1 calc PR A 1
C37 C 0.0823(7) 0.3666(10) 0.0532(3) 0.048(4) Uani 0.666(18) 1 d PD A 1
H37A H 0.0693 0.3139 0.0372 0.071 Uiso 0.666(18) 1 calc PR A 1
H37B H 0.0699 0.4197 0.0374 0.071 Uiso 0.666(18) 1 calc PR A 1
H37C H 0.0407 0.3666 0.0752 0.071 Uiso 0.666(18) 1 calc PR A 1
C38 C 0.2202(12) 0.2674(8) 0.0715(3) 0.051(4) Uani 0.666(18) 1 d PD A 1
H38A H 0.1821 0.2371 0.0906 0.076 Uiso 0.666(18) 1 calc PR A 1
H38B H 0.2881 0.2633 0.0798 0.076 Uiso 0.666(18) 1 calc PR A 1
H38C H 0.2094 0.2395 0.0460 0.076 Uiso 0.666(18) 1 calc PR A 1
C36A C 0.1315(16) 0.4316(14) 0.0429(7) 0.043(8) Uani 0.334(18) 1 d PD A 2
H36D H 0.0685 0.4401 0.0535 0.065 Uiso 0.334(18) 1 calc PR A 2
H36E H 0.1236 0.4080 0.0164 0.065 Uiso 0.334(18) 1 calc PR A 2
H36F H 0.1649 0.4884 0.0424 0.065 Uiso 0.334(18) 1 calc PR A 2
C37A C 0.2885(12) 0.351(2) 0.0497(7) 0.055(10) Uani 0.334(18) 1 d PD A 2
H37D H 0.3340 0.3239 0.0688 0.082 Uiso 0.334(18) 1 calc PR A 2
H37E H 0.3136 0.4075 0.0411 0.082 Uiso 0.334(18) 1 calc PR A 2
H37F H 0.2790 0.3113 0.0272 0.082 Uiso 0.334(18) 1 calc PR A 2
C38A C 0.139(2) 0.2803(14) 0.0750(8) 0.051(4) Uani 0.334(18) 1 d PD A 2
H38D H 0.1780 0.2429 0.0928 0.076 Uiso 0.334(18) 1 calc PR A 2
H38E H 0.1285 0.2500 0.0499 0.076 Uiso 0.334(18) 1 calc PR A 2
H38F H 0.0775 0.2922 0.0862 0.076 Uiso 0.334(18) 1 calc PR A 2
S3 S 0.42440(18) 0.44517(14) 0.18739(6) 0.0417(6) Uani 1 1 d . . .
C39 C 0.4488(6) 0.5474(5) 0.2117(2) 0.0357(18) Uani 1 1 d . . .
C40 C 0.4375(8) 0.6277(6) 0.1928(2) 0.048(2) Uani 1 1 d . . .
C41 C 0.4662(6) 0.7033(5) 0.2122(2) 0.0344(18) Uani 1 1 d . . .
C42 C 0.5058(5) 0.6988(5) 0.24992(19) 0.0274(15) Uani 1 1 d . . .
H42 H 0.5241 0.7521 0.2629 0.033 Uiso 1 1 calc R . .
C43 C 0.5197(5) 0.6190(5) 0.26949(18) 0.0259(15) Uani 1 1 d . . .
C44 C 0.4875(6) 0.5432(5) 0.2487(2) 0.0288(16) Uani 1 1 d . . .
H44 H 0.4931 0.4872 0.2611 0.035 Uiso 1 1 calc R . .
O3 O 0.3960(6) 0.6317(5) 0.1557(2) 0.048(2) Uani 1 1 d . . .
C45 C 0.4514(9) 0.6344(8) 0.1250(3) 0.048(2) Uani 1 1 d . . .
H45A H 0.4932 0.5817 0.1242 0.064 Uiso 1 1 calc R . .
H45B H 0.4914 0.6883 0.1254 0.064 Uiso 1 1 calc R . .
C46 C 0.3701(9) 0.6354(8) 0.0868(3) 0.048(2) Uani 1 1 d . . .
H46A H 0.3308 0.5811 0.0866 0.064 Uiso 1 1 calc R . .
H46B H 0.3274 0.6872 0.0884 0.064 Uiso 1 1 calc R . .
C47 C 0.4223(9) 0.6401(8) 0.0531(3) 0.048(2) Uani 1 1 d . . .
H47A H 0.4653 0.5885 0.0513 0.064 Uiso 1 1 calc R . .
H47B H 0.4610 0.6948 0.0529 0.064 Uiso 1 1 calc R . .
N5 N 0.3447(7) 0.6400(7) 0.0193(3) 0.048(2) Uani 1 1 d . . .
C48 C 0.3621(7) 0.5854(7) -0.0033(3) 0.048(2) Uani 1 1 d D . .
H48 H 0.4198 0.5524 -0.0006 0.064 Uiso 1 1 calc R . .
C49 C 0.2899(5) 0.5685(6) -0.0370(2) 0.092(5) Uani 1 1 d G . .
C50 C 0.2179(5) 0.6284(5) -0.0476(2) 0.065(3) Uani 1 1 d GD . .
H50 H 0.2082 0.6789 -0.0319 0.078 Uiso 1 1 calc R . .
N6 N 0.1601(5) 0.6143(7) -0.0811(2) 0.133(7) Uani 1 1 d G . .
C51 C 0.1743(8) 0.5403(8) -0.1041(2) 0.125(8) Uani 1 1 d G . .
H51 H 0.1347 0.5307 -0.1270 0.150 Uiso 1 1 calc R . .
C52 C 0.2463(9) 0.4805(6) -0.0935(3) 0.125(8) Uani 1 1 d G . .
H52 H 0.2560 0.4300 -0.1093 0.150 Uiso 1 1 calc R . .
C53 C 0.3041(7) 0.4946(5) -0.0600(3) 0.125(8) Uani 1 1 d GD . .
H53 H 0.3533 0.4537 -0.0528 0.150 Uiso 1 1 calc R . .
C54 C 0.5647(5) 0.6119(5) 0.31048(18) 0.0275(16) Uani 1 1 d . . .
C55 C 0.6584(6) 0.5597(6) 0.3080(2) 0.0355(18) Uani 1 1 d . . .
H55A H 0.6448 0.5017 0.2964 0.053 Uiso 1 1 calc R . .
H55B H 0.6880 0.5519 0.3343 0.053 Uiso 1 1 calc R . .
H55C H 0.7021 0.5923 0.2919 0.053 Uiso 1 1 calc R . .
C56 C 0.4964(6) 0.5618(6) 0.3372(2) 0.0373(19) Uani 1 1 d . . .
H56A H 0.4371 0.5955 0.3390 0.056 Uiso 1 1 calc R . .
H56B H 0.5273 0.5550 0.3632 0.056 Uiso 1 1 calc R . .
H56C H 0.4818 0.5034 0.3261 0.056 Uiso 1 1 calc R . .
C57 C 0.5875(6) 0.7014(5) 0.3285(2) 0.0355(19) Uani 1 1 d . . .
H57A H 0.6222 0.7372 0.3102 0.053 Uiso 1 1 calc R . .
H57B H 0.6270 0.6935 0.3526 0.053 Uiso 1 1 calc R . .
H57C H 0.5279 0.7313 0.3343 0.053 Uiso 1 1 calc R . .
S4 S 0.47095(17) 0.80881(14) 0.18963(6) 0.0397(5) Uani 1 1 d . . .
C58 C 0.3583(6) 0.8277(5) 0.16582(18) 0.0317(17) Uani 1 1 d . . .
C59 C 0.2733(6) 0.8224(5) 0.18495(18) 0.0308(17) Uani 1 1 d . . .
C60 C 0.1892(6) 0.8522(5) 0.16503(19) 0.0288(16) Uani 1 1 d . . .
C61 C 0.1931(5) 0.8908(5) 0.12801(18) 0.0247(15) Uani 1 1 d . . .
H61 H 0.1365 0.9145 0.1157 0.030 Uiso 1 1 calc R . .
C62 C 0.2780(6) 0.8950(5) 0.10895(18) 0.0273(16) Uani 1 1 d . . .
C63 C 0.3594(6) 0.8641(5) 0.12846(19) 0.0305(17) Uani 1 1 d . . .
H63 H 0.4184 0.8675 0.1161 0.037 Uiso 1 1 calc R . .
O4 O 0.2710(5) 0.7802(4) 0.21975(14) 0.0419(15) Uani 1 1 d . . .
C64 C 0.2766(7) 0.8397(6) 0.2530(2) 0.040(2) Uani 1 1 d . . .
H64A H 0.2180 0.8759 0.2537 0.048 Uiso 1 1 calc R . .
H64B H 0.3324 0.8795 0.2517 0.048 Uiso 1 1 calc R . .
C65 C 0.2871(7) 0.7809(6) 0.2880(2) 0.042(2) Uani 1 1 d . . .
H65A H 0.3472 0.7468 0.2873 0.050 Uiso 1 1 calc R . .
H65B H 0.2333 0.7384 0.2877 0.050 Uiso 1 1 calc R . .
C66 C 0.2881(7) 0.8362(7) 0.3259(2) 0.043(2) Uani 1 1 d . . .
H66A H 0.3334 0.8860 0.3241 0.052 Uiso 1 1 calc R . .
H66B H 0.2237 0.8608 0.3294 0.052 Uiso 1 1 calc R . .
N7 N 0.3165(6) 0.7805(6) 0.35862(18) 0.0471(19) Uani 1 1 d . . .
C67 C 0.3829(7) 0.8078(8) 0.3809(2) 0.054(3) Uani 1 1 d . . .
H67 H 0.4096 0.8646 0.3769 0.064 Uiso 1 1 calc R . .
C68 C 0.4208(5) 0.7505(4) 0.41410(16) 0.059(3) Uani 1 1 d G . .
C69 C 0.3936(5) 0.6627(5) 0.41752(16) 0.052(2) Uani 1 1 d G . .
H69 H 0.3484 0.6378 0.3991 0.063 Uiso 1 1 calc R . .
N8 N 0.4327(6) 0.6113(4) 0.4479(2) 0.082(3) Uani 1 1 d G . .
C70 C 0.4989(5) 0.6477(6) 0.47479(17) 0.078(4) Uani 1 1 d G . .
H70 H 0.5255 0.6126 0.4955 0.094 Uiso 1 1 calc R . .
C71 C 0.5261(6) 0.7356(6) 0.4714(2) 0.089(4) Uani 1 1 d G . .
H71 H 0.5713 0.7605 0.4898 0.107 Uiso 1 1 calc R . .
C72 C 0.4871(6) 0.7870(4) 0.4410(2) 0.087(4) Uani 1 1 d G . .
H72 H 0.5057 0.8470 0.4387 0.105 Uiso 1 1 calc R . .
C73 C 0.2788(5) 0.9399(6) 0.06884(19) 0.0308(17) Uani 1 1 d . . .
C74 C 0.2103(7) 0.8915(6) 0.0406(2) 0.042(2) Uani 1 1 d . . .
H74A H 0.1469 0.8893 0.0513 0.062 Uiso 1 1 calc R . .
H74B H 0.2334 0.8312 0.0368 0.062 Uiso 1 1 calc R . .
H74C H 0.2062 0.9227 0.0156 0.062 Uiso 1 1 calc R . .
C75 C 0.2514(7) 1.0357(6) 0.0722(2) 0.041(2) Uani 1 1 d . . .
H75A H 0.1862 1.0400 0.0810 0.062 Uiso 1 1 calc R . .
H75B H 0.2546 1.0644 0.0468 0.062 Uiso 1 1 calc R . .
H75C H 0.2956 1.0651 0.0911 0.062 Uiso 1 1 calc R . .
C76 C 0.3784(6) 0.9347(7) 0.0516(2) 0.049(2) Uani 1 1 d . . .
H76A H 0.3986 0.8729 0.0504 0.074 Uiso 1 1 calc R . .
H76B H 0.4246 0.9681 0.0682 0.074 Uiso 1 1 calc R . .
H76C H 0.3751 0.9600 0.0253 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.762(8) . ?
S1 C60 1.762(8) . ?
C1 C6 1.390(9) . ?
C1 C2 1.421(11) . ?
C2 C3 1.352(11) . ?
C2 O1 1.372(8) . ?
C3 C4 1.407(9) . ?
C3 S2 1.782(8) . ?
C4 C5 1.374(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(10) . ?
C5 C16 1.533(9) . ?
C6 H6 0.9500 . ?
O1 C7 1.434(11) . ?
C7 C8 1.517(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.496(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.456(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C10 1.265(13) . ?
C10 C11 1.428(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 N2 1.3900 . ?
C12 H12 0.9500 . ?
N2 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.518(10) . ?
C16 C18 1.527(10) . ?
C16 C17 1.543(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S2 C20 1.755(8) . ?
C20 C21 1.395(13) . ?
C20 C25 1.393(9) . ?
C21 O2 1.364(8) . ?
C21 C22 1.408(12) . ?
C22 C23 1.387(9) . ?
C22 S3 1.765(9) . ?
C23 C24 1.413(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(11) . ?
C24 C35 1.533(9) . ?
C25 H25 0.9500 . ?
O2 C26 1.434(10) . ?
C26 C27 1.503(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.532(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N3 1.441(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N3 C29 1.240(11) . ?
C29 C30 1.467(13) . ?
C29 H29 0.9500 . ?
C30 C34 1.372(13) . ?
C30 C31 1.383(14) . ?
C34 C33 1.401(15) . ?
C34 H34 0.9500 . ?
C33 C32 1.385(16) . ?
C33 H33 0.9500 . ?
C32 N4 1.348(13) . ?
C32 H32 0.9500 . ?
N4 C31 1.325(13) . ?
C31 H31 0.9500 . ?
C35 C38A 1.501(15) . ?
C35 C36 1.516(11) . ?
C35 C36A 1.544(15) . ?
C35 C38 1.552(12) . ?
C35 C37A 1.576(15) . ?
C35 C37 1.580(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
S3 C39 1.782(8) . ?
C39 C44 1.360(10) . ?
C39 C40 1.383(12) . ?
C40 C41 1.372(11) . ?
C40 O3 1.376(10) . ?
C41 C42 1.386(10) . ?
C41 S4 1.778(8) . ?
C42 C43 1.392(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(10) . ?
C43 C54 1.516(9) . ?
C44 H44 0.9500 . ?
O3 C45 1.346(13) . ?
C45 C46 1.691(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.404(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N5 1.552(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N5 C48 1.169(14) . ?
C48 C49 1.520(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 C53 1.3900 . ?
C50 N6 1.3900 . ?
C50 H50 0.9500 . ?
N6 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C57 1.516(11) . ?
C54 C55 1.540(11) . ?
C54 C56 1.558(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
S4 C58 1.763(8) . ?
C58 C59 1.394(11) . ?
C58 C63 1.398(9) . ?
C59 O4 1.358(8) . ?
C59 C60 1.406(11) . ?
C60 C61 1.404(9) . ?
C61 C62 1.391(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(11) . ?
C62 C73 1.538(9) . ?
C63 H63 0.9500 . ?
O4 C64 1.453(9) . ?
C64 C65 1.499(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.546(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N7 1.445(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N7 C67 1.244(12) . ?
C67 C68 1.509(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 C72 1.3900 . ?
C69 N8 1.3900 . ?
C69 H69 0.9500 . ?
N8 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C75 1.506(12) . ?
C73 C74 1.517(11) . ?
C73 C76 1.548(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C60 107.8(4) . . ?
C6 C1 C2 119.2(7) . . ?
C6 C1 S1 117.4(6) . . ?
C2 C1 S1 123.0(5) . . ?
C3 C2 O1 122.0(7) . . ?
C3 C2 C1 118.6(6) . . ?
O1 C2 C1 119.3(7) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 S2 123.6(5) . . ?
C4 C3 S2 114.4(6) . . ?
C5 C4 C3 121.3(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.4(6) . . ?
C4 C5 C16 122.7(6) . . ?
C6 C5 C16 119.9(6) . . ?
C1 C6 C5 122.1(7) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C2 O1 C7 113.7(7) . . ?
O1 C7 C8 108.0(7) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C7 111.1(8) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C8 112.3(7) . . ?
N1 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 N1 C9 118.8(9) . . ?
N1 C10 C11 124.6(9) . . ?
N1 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 122.3(6) . . ?
C15 C11 C10 117.5(6) . . ?
N2 C12 C11 120.0 . . ?
N2 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 N2 C12 120.0 . . ?
N2 C13 C14 120.0 . . ?
N2 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C11 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C15 H15 120.0 . . ?
C19 C16 C18 108.8(6) . . ?
C19 C16 C5 112.5(6) . . ?
C18 C16 C5 109.7(6) . . ?
C19 C16 C17 107.9(7) . . ?
C18 C16 C17 109.1(6) . . ?
C5 C16 C17 108.7(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 S2 C3 107.5(4) . . ?
C21 C20 C25 120.7(7) . . ?
C21 C20 S2 123.1(5) . . ?
C25 C20 S2 115.6(7) . . ?
O2 C21 C20 119.6(7) . . ?
O2 C21 C22 121.8(8) . . ?
C20 C21 C22 118.6(7) . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 S3 116.6(7) . . ?
C21 C22 S3 122.9(6) . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 117.8(6) . . ?
C25 C24 C35 121.6(7) . . ?
C23 C24 C35 120.7(7) . . ?
C24 C25 C20 121.3(8) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C21 O2 C26 115.8(6) . . ?
O2 C26 C27 107.1(7) . . ?
O2 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 112.5(8) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N3 C28 C27 109.2(8) . . ?
N3 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N3 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C29 N3 C28 117.6(9) . . ?
N3 C29 C30 123.9(9) . . ?
N3 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C34 C30 C31 118.6(9) . . ?
C34 C30 C29 118.7(9) . . ?
C31 C30 C29 122.7(8) . . ?
C30 C34 C33 119.6(10) . . ?
C30 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C32 C33 C34 117.4(9) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
N4 C32 C33 123.0(9) . . ?
N4 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C31 N4 C32 118.1(9) . . ?
N4 C31 C30 123.3(9) . . ?
N4 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C38A C35 C36 142.8(13) . . ?
C38A C35 C24 105.6(11) . . ?
C36 C35 C24 109.8(8) . . ?
C38A C35 C36A 113.1(13) . . ?
C36 C35 C36A 66.7(11) . . ?
C24 C35 C36A 107.0(10) . . ?
C38A C35 C38 44.9(13) . . ?
C36 C35 C38 110.7(9) . . ?
C24 C35 C38 109.1(7) . . ?
C36A C35 C38 141.9(11) . . ?
C38A C35 C37A 111.5(13) . . ?
C36 C35 C37A 43.8(11) . . ?
C24 C35 C37A 111.9(10) . . ?
C36A C35 C37A 107.7(11) . . ?
C38 C35 C37A 69.1(12) . . ?
C38A C35 C37 66.3(14) . . ?
C36 C35 C37 108.9(8) . . ?
C24 C35 C37 112.1(7) . . ?
C36A C35 C37 47.7(10) . . ?
C38 C35 C37 106.1(8) . . ?
C37A C35 C37 134.5(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C22 S3 C39 107.9(4) . . ?
C44 C39 C40 120.6(7) . . ?
C44 C39 S3 117.1(6) . . ?
C40 C39 S3 122.0(6) . . ?
C41 C40 O3 120.8(7) . . ?
C41 C40 C39 118.9(7) . . ?
O3 C40 C39 120.3(7) . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 S4 123.7(6) . . ?
C42 C41 S4 115.4(6) . . ?
C41 C42 C43 122.3(7) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 115.3(6) . . ?
C42 C43 C54 123.4(6) . . ?
C44 C43 C54 121.2(6) . . ?
C39 C44 C43 122.5(7) . . ?
C39 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C45 O3 C40 119.8(9) . . ?
O3 C45 C46 102.5(9) . . ?
O3 C45 H45A 111.3 . . ?
C46 C45 H45A 111.3 . . ?
O3 C45 H45B 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C47 C46 C45 106.3(10) . . ?
C47 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 N5 104.1(10) . . ?
C46 C47 H47A 110.9 . . ?
N5 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
N5 C47 H47B 110.9 . . ?
H47A C47 H47B 109.0 . . ?
C48 N5 C47 109.6(10) . . ?
N5 C48 C49 118.1(9) . . ?
N5 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C50 C49 C53 120.0 . . ?
C50 C49 C48 122.3(5) . . ?
C53 C49 C48 117.3(5) . . ?
N6 C50 C49 120.0 . . ?
N6 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 N6 C50 120.0 . . ?
C52 C51 N6 120.0 . . ?
C52 C51 H51 120.0 . . ?
N6 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C49 120.0 . . ?
C52 C53 H53 120.0 . . ?
C49 C53 H53 120.0 . . ?
C43 C54 C57 112.6(6) . . ?
C43 C54 C55 107.4(6) . . ?
C57 C54 C55 108.6(7) . . ?
C43 C54 C56 110.1(6) . . ?
C57 C54 C56 108.5(6) . . ?
C55 C54 C56 109.6(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 S4 C41 107.1(4) . . ?
C59 C58 C63 120.5(7) . . ?
C59 C58 S4 122.6(5) . . ?
C63 C58 S4 115.9(6) . . ?
O4 C59 C58 120.2(7) . . ?
O4 C59 C60 121.4(7) . . ?
C58 C59 C60 117.9(6) . . ?
C59 C60 C61 120.2(7) . . ?
C59 C60 S1 123.1(5) . . ?
C61 C60 S1 116.0(6) . . ?
C62 C61 C60 121.4(7) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C63 C62 C61 117.7(6) . . ?
C63 C62 C73 122.9(7) . . ?
C61 C62 C73 119.3(6) . . ?
C62 C63 C58 122.2(8) . . ?
C62 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
C59 O4 C64 113.4(6) . . ?
O4 C64 C65 105.2(7) . . ?
O4 C64 H64A 110.7 . . ?
C65 C64 H64A 110.7 . . ?
O4 C64 H64B 110.7 . . ?
C65 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C64 C65 C66 110.5(8) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N7 C66 C65 109.2(8) . . ?
N7 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
N7 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C67 N7 C66 116.8(9) . . ?
N7 C67 C68 119.8(10) . . ?
N7 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C72 120.0 . . ?
C69 C68 C67 121.8(6) . . ?
C72 C68 C67 118.2(6) . . ?
N8 C69 C68 120.0 . . ?
N8 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 N8 C70 120.0 . . ?
C71 C70 N8 120.0 . . ?
C71 C70 H70 120.0 . . ?
N8 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C68 120.0 . . ?
C71 C72 H72 120.0 . . ?
C68 C72 H72 120.0 . . ?
C75 C73 C74 111.0(7) . . ?
C75 C73 C62 110.0(6) . . ?
C74 C73 C62 109.0(7) . . ?
C75 C73 C76 108.5(7) . . ?
C74 C73 C76 106.6(7) . . ?
C62 C73 C76 111.7(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.180

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.155 0.307 117 47 ' '
2 0.250 0.345 0.807 117 47 ' '
3 0.750 0.655 0.193 117 47 ' '
4 0.750 0.845 0.693 117 47 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_e2739a
_database_code_depnum_ccdc_archive 'CCDC 1545779'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H96 N8 O4,C H Cl3'
_chemical_formula_sum            'C81 H97 Cl3 N8 O4'
_chemical_formula_weight         1353.01

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.9892(10)
_cell_length_b                   14.9268(12)
_cell_length_c                   24.0802(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.511(2)
_cell_angle_gamma                90
_cell_volume                     7461.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41422
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             17812
_reflns_number_gt                9594
_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.
The atom N5 is disorded into two positions and the H will not be
placed on C50 because of this disorder
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1055P)²+6.1733P] 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         17812
_refine_ls_number_parameters     918
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.004

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 0.20301(14) 0.75681(19) 0.80550(13) 0.0253(7) Uani 1 1 d . . . A 1
C2 C 0.20509(14) 0.83497(19) 0.83718(12) 0.0231(6) Uani 1 1 d . . . A 1
C3 C 0.22883(15) 0.91475(18) 0.81788(12) 0.0242(6) Uani 1 1 d . . . A 1
C4 C 0.24802(15) 0.91396(18) 0.76492(12) 0.0246(7) Uani 1 1 d . . . A 1
H4 H 0.2637 0.9680 0.7511 0.029 Uiso 1 1 calc R U . A 1
C5 C 0.24529(15) 0.83798(19) 0.73134(12) 0.0255(7) Uani 1 1 d . . . A 1
C6 C 0.22288(15) 0.75943(19) 0.75325(12) 0.0269(7) Uani 1 1 d . . . A 1
H6 H 0.2212 0.7061 0.7316 0.032 Uiso 1 1 calc R U . A 1
O1 O 0.18458(10) 0.83142(14) 0.88914(9) 0.0290(5) Uani 1 1 d . . . A 1
C7 C 0.11796(17) 0.8510(3) 0.88721(16) 0.0421(9) Uani 1 1 d . . . A 1
H7A H 0.0928 0.8236 0.8534 0.051 Uiso 1 1 calc R U . A 1
H7B H 0.1109 0.9165 0.8855 0.051 Uiso 1 1 calc R U . A 1
C8 C 0.09653(18) 0.8130(3) 0.93963(16) 0.0446(9) Uani 1 1 d . . . A 1
H8A H 0.1075 0.7485 0.9425 0.054 Uiso 1 1 calc R U . A 1
H8B H 0.1202 0.8436 0.9729 0.054 Uiso 1 1 calc R U . A 1
C9 C 0.0249(2) 0.8242(3) 0.93963(18) 0.0584(12) Uani 1 1 d . . . A 1
H9A H 0.0135 0.8038 0.9760 0.070 Uiso 1 1 calc R U . A 1
H9B H 0.0131 0.8883 0.9348 0.070 Uiso 1 1 calc R U . A 1
N1 N -0.01086(16) 0.7716(3) 0.89373(16) 0.0568(9) Uani 1 1 d D . . A 1
C10 C -0.0431(2) 0.8146(3) 0.85459(19) 0.0548(11) Uani 1 1 d D . . A 1
H10 H -0.0453 0.8780 0.8575 0.066 Uiso 1 1 calc R U . A 1
C11 C -0.07787(19) 0.7705(3) 0.80414(19) 0.0520(10) Uani 1 1 d . . . A 1
C12 C -0.1105(2) 0.8218(3) 0.7616(2) 0.0680(13) Uani 1 1 d . . . A 1
H12 H -0.1120 0.8851 0.7651 0.082 Uiso 1 1 calc R U . A 1
C13 C -0.1411(2) 0.7798(4) 0.7137(2) 0.0732(14) Uani 1 1 d . . . A 1
H13 H -0.1630 0.8163 0.6846 0.088 Uiso 1 1 calc R U . A 1
N2 N -0.1416(2) 0.6921(3) 0.70577(18) 0.0686(11) Uani 1 1 d . . . A 1
C14 C -0.1105(2) 0.6439(4) 0.7466(2) 0.0664(13) Uani 1 1 d . . . A 1
H14 H -0.1104 0.5807 0.7418 0.080 Uiso 1 1 calc R U . A 1
C15 C -0.0781(2) 0.6783(3) 0.7956(2) 0.0624(12) Uani 1 1 d . . . A 1
H15 H -0.0561 0.6396 0.8234 0.075 Uiso 1 1 calc R U . A 1
C16 C 0.26526(18) 0.8427(2) 0.67288(13) 0.0323(8) Uani 1 1 d . . . A 1
C17 C 0.2173(2) 0.9018(3) 0.63536(14) 0.0451(10) Uani 1 1 d . . . A 1
H17A H 0.1740 0.8763 0.6331 0.068 Uiso 1 1 calc R U . A 1
H17B H 0.2295 0.9046 0.5976 0.068 Uiso 1 1 calc R U . A 1
H17C H 0.2177 0.9623 0.6513 0.068 Uiso 1 1 calc R U . A 1
C18 C 0.3338(2) 0.8829(3) 0.67709(16) 0.0460(10) Uani 1 1 d . . . A 1
H18A H 0.3342 0.9430 0.6935 0.069 Uiso 1 1 calc R U . A 1
H18B H 0.3462 0.8866 0.6395 0.069 Uiso 1 1 calc R U . A 1
H18C H 0.3644 0.8445 0.7009 0.069 Uiso 1 1 calc R U . A 1
C19 C 0.2662(2) 0.7499(2) 0.64532(15) 0.0468(10) Uani 1 1 d . . . A 1
H19A H 0.2982 0.7119 0.6679 0.070 Uiso 1 1 calc R U . A 1
H19B H 0.2776 0.7564 0.6075 0.070 Uiso 1 1 calc R U . A 1
H19C H 0.2235 0.7223 0.6430 0.070 Uiso 1 1 calc R U . A 1
C20 C 0.23064(16) 1.00245(19) 0.84993(12) 0.0266(7) Uani 1 1 d . . . A 1
H20A H 0.1866 1.0278 0.8443 0.032 Uiso 1 1 calc R U . A 1
H20B H 0.2584 1.0446 0.8326 0.032 Uiso 1 1 calc R U . A 1
C21 C 0.25429(15) 1.00009(19) 0.91264(13) 0.0253(7) Uani 1 1 d . . . A 1
C22 C 0.31512(14) 0.96731(18) 0.93422(13) 0.0234(6) Uani 1 1 d . . . A 1
C23 C 0.33557(14) 0.96430(19) 0.99188(13) 0.0259(7) Uani 1 1 d . . . A 1
C24 C 0.29549(16) 0.9984(2) 1.02756(13) 0.0310(7) Uani 1 1 d . . . A 1
H24 H 0.3097 0.9970 1.0669 0.037 Uiso 1 1 calc R U . A 1
C25 C 0.23535(16) 1.0345(2) 1.00807(14) 0.0334(8) Uani 1 1 d . . . A 1
C26 C 0.21620(16) 1.0338(2) 0.95015(14) 0.0319(8) Uani 1 1 d . . . A 1
H26 H 0.1751 1.0576 0.9357 0.038 Uiso 1 1 calc R U . A 1
O2 O 0.35464(10) 0.93560(13) 0.89740(9) 0.0270(5) Uani 1 1 d . . . A 1
C27 C 0.3986(2) 0.9993(2) 0.88140(19) 0.0477(10) Uani 1 1 d . . . A 1
H27A H 0.4331 1.0102 0.9134 0.057 Uiso 1 1 calc R U . A 1
H27B H 0.3758 1.0567 0.8721 0.057 Uiso 1 1 calc R U . A 1
C28 C 0.4267(3) 0.9699(3) 0.8343(3) 0.0776(17) Uani 1 1 d . . . A 1
H28A H 0.3922 0.9665 0.8015 0.093 Uiso 1 1 calc R U . A 1
H28B H 0.4433 0.9084 0.8420 0.093 Uiso 1 1 calc R U . A 1
C29 C 0.4808(2) 1.0269(3) 0.8182(2) 0.0545(12) Uani 1 1 d . . . A 1
H29A H 0.5184 1.0224 0.8482 0.065 Uiso 1 1 calc R U . A 1
H29B H 0.4938 1.0026 0.7833 0.065 Uiso 1 1 calc R U . A 1
N3 N 0.4638(2) 1.1196(3) 0.80965(18) 0.0705(12) Uani 1 1 d D . . A 1
C30 C 0.4923(2) 1.1740(3) 0.84140(18) 0.0571(12) Uani 1 1 d D . . A 1
H30 H 0.5238 1.1539 0.8713 0.069 Uiso 1 1 calc R U . A 1
C31 C 0.47846(18) 1.2746(2) 0.83438(16) 0.0399(9) Uani 1 1 d . . . A 1
C32 C 0.5083(2) 1.3262(3) 0.87689(17) 0.0573(12) Uani 1 1 d . . . A 1
H32 H 0.5353 1.2994 0.9076 0.069 Uiso 1 1 calc R U . A 1
C33 C 0.4994(3) 1.4170(3) 0.8754(3) 0.0846(18) Uani 1 1 d . . . A 1
H33 H 0.5200 1.4515 0.9062 0.102 Uiso 1 1 calc R U . A 1
N4 N 0.4641(3) 1.4594(3) 0.8339(3) 0.103(2) Uani 1 1 d . . . A 1
C34 C 0.4346(3) 1.4072(6) 0.7933(3) 0.101(3) Uani 1 1 d . . . A 1
H34 H 0.4074 1.4352 0.7633 0.122 Uiso 1 1 calc R U . A 1
C35 C 0.4406(2) 1.3163(4) 0.79147(19) 0.0650(14) Uani 1 1 d . . . A 1
H35 H 0.4187 1.2829 0.7609 0.078 Uiso 1 1 calc R U . A 1
C36 C 0.19109(19) 1.0742(3) 1.04710(16) 0.0473(10) Uani 1 1 d . . . A 1
C37 C 0.1843(2) 1.1744(3) 1.0354(2) 0.0701(15) Uani 1 1 d . . . A 1
H37A H 0.2269 1.2026 1.0419 0.105 Uiso 1 1 calc R U . A 1
H37B H 0.1569 1.2012 1.0605 0.105 Uiso 1 1 calc R U . A 1
H37C H 0.1648 1.1839 0.9963 0.105 Uiso 1 1 calc R U . A 1
C38 C 0.2190(2) 1.0615(4) 1.10919(17) 0.0736(16) Uani 1 1 d . . . A 1
H38A H 0.2258 0.9975 1.1171 0.110 Uiso 1 1 calc R U . A 1
H38B H 0.1888 1.0856 1.1328 0.110 Uiso 1 1 calc R U . A 1
H38C H 0.2602 1.0932 1.1173 0.110 Uiso 1 1 calc R U . A 1
C39 C 0.1254(2) 1.0293(4) 1.0363(2) 0.0659(14) Uani 1 1 d . . . A 1
H39A H 0.1047 1.0429 0.9981 0.099 Uiso 1 1 calc R U . A 1
H39B H 0.0985 1.0517 1.0633 0.099 Uiso 1 1 calc R U . A 1
H39C H 0.1306 0.9643 1.0407 0.099 Uiso 1 1 calc R U . A 1
C40 C 0.40088(15) 0.9281(2) 1.01711(14) 0.0318(8) Uani 1 1 d . . . A 1
H40A H 0.4021 0.9259 1.0583 0.038 Uiso 1 1 calc R U . A 1
H40B H 0.4337 0.9724 1.0095 0.038 Uiso 1 1 calc R U . A 1
C41 C 0.42199(14) 0.83702(19) 0.99845(13) 0.0260(7) Uani 1 1 d . . . A 1
C42 C 0.38095(14) 0.7624(2) 0.99508(13) 0.0257(7) Uani 1 1 d . . . A 1
C43 C 0.40323(14) 0.67836(19) 0.98035(13) 0.0257(7) Uani 1 1 d . . . A 1
C44 C 0.46649(15) 0.6707(2) 0.97034(13) 0.0296(7) Uani 1 1 d . . . A 1
H44 H 0.4815 0.6136 0.9605 0.036 Uiso 1 1 calc R U . A 1
C45 C 0.50895(15) 0.7431(2) 0.97415(14) 0.0298(7) Uani 1 1 d . . . A 1
C46 C 0.48438(15) 0.8254(2) 0.98838(13) 0.0289(7) Uani 1 1 d . . . A 1
H46 H 0.5121 0.8761 0.9913 0.035 Uiso 1 1 calc R U . A 1
O3 O 0.31830(10) 0.77304(15) 1.00249(11) 0.0371(6) Uani 1 1 d . . . A 1
C47 C 0.30494(18) 0.7525(3) 1.05610(18) 0.0470(10) Uani 1 1 d . . . A 1
H47A H 0.3296 0.7920 1.0846 0.056 Uiso 1 1 calc R U . A 1
H47B H 0.3161 0.6894 1.0658 0.056 Uiso 1 1 calc R U . A 1
C48 C 0.2325(2) 0.7681(3) 1.0533(2) 0.0612(12) Uani 1 1 d D . . A 1
H48A H 0.2224 0.8317 1.0442 0.073 Uiso 1 1 calc R U . A 1
H48B H 0.2088 0.7307 1.0231 0.073 Uiso 1 1 calc R U . A 1
C49 C 0.2114(2) 0.7448(4) 1.1082(2) 0.0749(15) Uani 1 1 d D . . A 1
C50 C 0.1219(2) 0.8139(3) 1.13089(18) 0.0672(10) Uani 1 1 d D . . A 1
C51 C 0.0530(2) 0.8379(3) 1.13048(19) 0.0507(11) Uani 1 1 d . . . A 1
C52 C 0.0436(2) 0.9116(3) 1.1608(2) 0.0653(14) Uani 1 1 d D . . A 1
H52 H 0.0793 0.9451 1.1787 0.078 Uiso 1 1 calc R U . A 1
C53 C -0.0185(2) 0.9376(3) 1.1656(2) 0.0655(13) Uani 1 1 d . . . A 1
H53 H -0.0241 0.9899 1.1869 0.079 Uiso 1 1 calc R U . A 1
N6 N -0.07007(17) 0.8947(3) 1.14275(17) 0.0615(11) Uani 1 1 d . . . A 1
C54 C -0.0604(2) 0.8225(4) 1.1133(2) 0.0609(13) Uani 1 1 d . . . A 1
H54 H -0.0970 0.7895 1.0967 0.073 Uiso 1 1 calc R U . A 1
C55 C -0.0003(2) 0.7925(3) 1.10550(17) 0.0550(11) Uani 1 1 d D . . A 1
H55 H 0.0040 0.7410 1.0831 0.066 Uiso 1 1 calc R U . A 1
C56 C 0.57894(18) 0.7361(2) 0.96447(18) 0.0433(9) Uani 1 1 d . . . A 1
C57 C 0.5961(3) 0.6423(3) 0.9480(3) 0.097(2) Uani 1 1 d . . . A 1
H57A H 0.5922 0.6010 0.9790 0.145 Uiso 1 1 calc R U . A 1
H57B H 0.6404 0.6415 0.9399 0.145 Uiso 1 1 calc R U . A 1
H57C H 0.5666 0.6236 0.9146 0.145 Uiso 1 1 calc R U . A 1
C58 C 0.5907(2) 0.7994(4) 0.9170(2) 0.0651(13) Uani 1 1 d . . . A 1
H58A H 0.5611 0.7846 0.8829 0.098 Uiso 1 1 calc R U . A 1
H58B H 0.6353 0.7928 0.9098 0.098 Uiso 1 1 calc R U . A 1
H58C H 0.5835 0.8614 0.9279 0.098 Uiso 1 1 calc R U . A 1
C59 C 0.62313(19) 0.7653(4) 1.0179(2) 0.0637(13) Uani 1 1 d . . . A 1
H59A H 0.6136 0.8276 1.0266 0.096 Uiso 1 1 calc R U . A 1
H59B H 0.6682 0.7604 1.0119 0.096 Uiso 1 1 calc R U . A 1
H59C H 0.6158 0.7266 1.0492 0.096 Uiso 1 1 calc R U . A 1
C60 C 0.36243(15) 0.5939(2) 0.97916(15) 0.0324(8) Uani 1 1 d . . . A 1
H60A H 0.3826 0.5485 0.9574 0.039 Uiso 1 1 calc R U . A 1
H60B H 0.3664 0.5715 1.0182 0.039 Uiso 1 1 calc R U . A 1
C61 C 0.29118(15) 0.59590(18) 0.95607(13) 0.0259(7) Uani 1 1 d . . . A 1
C62 C 0.26813(14) 0.63840(18) 0.90533(13) 0.0235(6) Uani 1 1 d . . . A 1
C63 C 0.20346(15) 0.63271(19) 0.88217(13) 0.0258(7) Uani 1 1 d . . . A 1
C64 C 0.16242(15) 0.58466(19) 0.91129(14) 0.0294(7) Uani 1 1 d . . . A 1
H64 H 0.1183 0.5805 0.8955 0.035 Uiso 1 1 calc R U . A 1
C65 C 0.18252(16) 0.5424(2) 0.96218(15) 0.0324(8) Uani 1 1 d . . . A 1
C66 C 0.24753(16) 0.54914(19) 0.98350(14) 0.0311(7) Uani 1 1 d . . . A 1
H66 H 0.2629 0.5207 1.0182 0.037 Uiso 1 1 calc R U . A 1
O4 O 0.30974(10) 0.69033(13) 0.88003(9) 0.0289(5) Uani 1 1 d . . . A 1
C67 C 0.34258(17) 0.6466(2) 0.84115(16) 0.0381(9) Uani 1 1 d . . . A 1
H67A H 0.3118 0.6237 0.8091 0.046 Uiso 1 1 calc R U . A 1
H67B H 0.3679 0.5956 0.8591 0.046 Uiso 1 1 calc R U . A 1
C68 C 0.38691(19) 0.7170(2) 0.82140(16) 0.0405(9) Uani 1 1 d . . . A 1
H68A H 0.3608 0.7681 0.8045 0.049 Uiso 1 1 calc R U . A 1
H68B H 0.4169 0.7396 0.8540 0.049 Uiso 1 1 calc R U . A 1
C69 C 0.4245(2) 0.6786(3) 0.7793(2) 0.0535(11) Uani 1 1 d . . . A 1
H69A H 0.4535 0.6311 0.7970 0.064 Uiso 1 1 calc R U . A 1
H69B H 0.3947 0.6513 0.7482 0.064 Uiso 1 1 calc R U . A 1
N7 N 0.46267(16) 0.7484(2) 0.75692(16) 0.0505(9) Uani 1 1 d D . . A 1
C70 C 0.52304(19) 0.7411(2) 0.76568(16) 0.0414(9) Uani 1 1 d D . . A 1
H70 H 0.5420 0.6924 0.7876 0.050 Uiso 1 1 calc R U . A 1
C71 C 0.56488(18) 0.8060(2) 0.74291(15) 0.0372(8) Uani 1 1 d . . . A 1
C72 C 0.5401(2) 0.8704(2) 0.70396(16) 0.0427(9) Uani 1 1 d . . . A 1
H72 H 0.4949 0.8764 0.6929 0.051 Uiso 1 1 calc R U . A 1
C73 C 0.5829(2) 0.9255(3) 0.68176(18) 0.0544(11) Uani 1 1 d . . . A 1
H73 H 0.5657 0.9677 0.6540 0.065 Uiso 1 1 calc R U . A 1
N8 N 0.6464(2) 0.9233(3) 0.69653(17) 0.0666(11) Uani 1 1 d . . . A 1
C74 C 0.6688(2) 0.8627(4) 0.7345(2) 0.0691(14) Uani 1 1 d . . . A 1
H74 H 0.7140 0.8609 0.7466 0.083 Uiso 1 1 calc R U . A 1
C75 C 0.6306(2) 0.8017(3) 0.7579(2) 0.0554(11) Uani 1 1 d . . . A 1
H75 H 0.6495 0.7577 0.7838 0.067 Uiso 1 1 calc R U . A 1
C76 C 0.13528(18) 0.4907(3) 0.99294(17) 0.0465(10) Uani 1 1 d D . . A 1
C77 C 0.0840(4) 0.5672(5) 1.0113(4) 0.043(2) Uani 0.440(7) 1 d D . P A 1
H77A H 0.0578 0.5912 0.9775 0.065 Uiso 0.440(7) 1 calc R U P A 1
H77B H 0.1083 0.6159 1.0318 0.065 Uiso 0.440(7) 1 calc R U P A 1
H77C H 0.0558 0.5391 1.0353 0.065 Uiso 0.440(7) 1 calc R U P A 1
C78 C 0.1034(5) 0.4193(6) 0.9647(4) 0.050(3) Uani 0.440(7) 1 d D . P A 1
H78A H 0.1347 0.3735 0.9578 0.075 Uiso 0.440(7) 1 calc R U P A 1
H78B H 0.0800 0.4401 0.9288 0.075 Uiso 0.440(7) 1 calc R U P A 1
H78C H 0.0728 0.3939 0.9875 0.075 Uiso 0.440(7) 1 calc R U P A 1
C79 C 0.1675(5) 0.4624(7) 1.0568(3) 0.057(3) Uani 0.440(7) 1 d D . P A 1
H79A H 0.1348 0.4339 1.0760 0.086 Uiso 0.440(7) 1 calc R U P A 1
H79B H 0.1840 0.5160 1.0776 0.086 Uiso 0.440(7) 1 calc R U P A 1
H79C H 0.2030 0.4203 1.0550 0.086 Uiso 0.440(7) 1 calc R U P A 1
C77A C 0.1286(5) 0.5284(5) 1.0457(3) 0.059(3) Uani 0.560(7) 1 d D . P A 2
H77D H 0.1254 0.5788 1.0713 0.089 Uiso 0.560(7) 1 calc R U P A 2
H77E H 0.1740 0.5128 1.0460 0.089 Uiso 0.560(7) 1 calc R U P A 2
H77F H 0.1055 0.4767 1.0580 0.089 Uiso 0.560(7) 1 calc R U P A 2
C78A C 0.0671(3) 0.4785(5) 0.9531(3) 0.047(2) Uani 0.560(7) 1 d D . P A 2
H78D H 0.1016 0.4350 0.9512 0.071 Uiso 0.560(7) 1 calc R U P A 2
H78E H 0.0340 0.4518 0.9727 0.071 Uiso 0.560(7) 1 calc R U P A 2
H78F H 0.0848 0.5319 0.9735 0.071 Uiso 0.560(7) 1 calc R U P A 2
C79A C 0.1610(4) 0.3888(4) 0.9976(3) 0.048(2) Uani 0.560(7) 1 d D . P A 2
H79D H 0.1306 0.3516 1.0146 0.072 Uiso 0.560(7) 1 calc R U P A 2
H79E H 0.1710 0.4429 1.0203 0.072 Uiso 0.560(7) 1 calc R U P A 2
H79F H 0.2008 0.3549 0.9961 0.072 Uiso 0.560(7) 1 calc R U P A 2
C80 C 0.17598(16) 0.6704(2) 0.82528(14) 0.0320(8) Uani 1 1 d . . . . .
H80A H 0.1292 0.6794 0.8250 0.038 Uiso 1 1 calc R U . A 1
H80B H 0.1807 0.6239 0.7969 0.038 Uiso 1 1 calc R U . A 1
C81 C 0.7595(2) 0.0596(3) 0.6842(2) 0.0686(14) Uani 1 1 d . . . . .
H81 H 0.7205 0.0205 0.6757 0.082 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78159(8) 0.06271(14) 0.75578(7) 0.1049(6) Uani 1 1 d . . . . .
Cl2 Cl 0.73984(7) 0.16624(10) 0.65656(8) 0.0967(5) Uani 1 1 d . . . . .
Cl3 Cl 0.82172(10) 0.01188(13) 0.65259(9) 0.1151(6) Uani 1 1 d . . . . .
N5 N 0.1694(5) 0.8323(7) 1.1209(5) 0.061(5) Uani 0.262(10) 1 d D . P B 2
N5A N 0.1378(2) 0.7580(3) 1.10119(19) 0.0485(17) Uani 0.738(10) 1 d D . P A 1


_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 C6 1.383(4) . ?
C1 C2 1.391(4) . ?
C1 C80 1.514(4) . ?
C2 O1 1.383(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.393(4) . ?
C3 C20 1.517(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 C16 1.529(4) . ?
C6 H6 0.9500 . ?
O1 C7 1.422(4) . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.469(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C10 1.253(5) . ?
C10 C11 1.476(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(6) . ?
C11 C15 1.392(6) . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 N2 1.323(6) . ?
C13 H13 0.9500 . ?
N2 C14 1.311(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.529(5) . ?
C16 C19 1.537(4) . ?
C16 C18 1.547(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.518(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.386(4) . ?
C21 C22 1.394(4) . ?
C22 O2 1.384(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.385(5) . ?
C23 C40 1.514(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C36 1.535(5) . ?
C26 H26 0.9500 . ?
O2 C27 1.418(4) . ?
C27 C28 1.424(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.513(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N3 1.436(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N3 C30 1.210(5) . ?
C30 C31 1.535(6) . ?
C30 H30 0.9500 . ?
C31 C35 1.358(6) . ?
C31 C32 1.358(5) . ?
C32 C33 1.368(6) . ?
C32 H32 0.9500 . ?
C33 N4 1.316(8) . ?
C33 H33 0.9500 . ?
N4 C34 1.329(9) . ?
C34 C35 1.363(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.521(6) . ?
C36 C37 1.525(7) . ?
C36 C38 1.535(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.519(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.377(5) . ?
C41 C42 1.403(4) . ?
C42 O3 1.362(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.389(5) . ?
C43 C60 1.522(4) . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 C56 1.525(5) . ?
C46 H46 0.9500 . ?
O3 C47 1.395(5) . ?
C47 C48 1.530(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.497(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N5A 1.541(6) . ?
C50 N5A 1.178(5) . ?
C50 C51 1.488(6) . ?
C51 C52 1.351(6) . ?
C51 C55 1.370(6) . ?
C52 C53 1.382(6) . ?
C52 H52 0.9500 . ?
C53 N6 1.306(6) . ?
C53 H53 0.9500 . ?
N6 C54 1.321(6) . ?
C54 C55 1.377(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.512(6) . ?
C56 C58 1.532(6) . ?
C56 C59 1.533(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.517(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.394(4) . ?
C61 C62 1.398(4) . ?
C62 O4 1.376(3) . ?
C62 C63 1.391(4) . ?
C63 C64 1.388(4) . ?
C63 C80 1.514(4) . ?
C64 C65 1.387(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(5) . ?
C65 C76 1.531(5) . ?
C66 H66 0.9500 . ?
O4 C67 1.403(4) . ?
C67 C68 1.525(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.489(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 N7 1.464(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
N7 C70 1.258(4) . ?
C70 C71 1.467(5) . ?
C70 H70 0.9500 . ?
C71 C75 1.375(6) . ?
C71 C72 1.390(5) . ?
C72 C73 1.383(5) . ?
C72 H72 0.9500 . ?
C73 N8 1.328(6) . ?
C73 H73 0.9500 . ?
N8 C74 1.323(6) . ?
C74 C75 1.388(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C78 1.383(8) . ?
C76 C77A 1.416(7) . ?
C76 C78A 1.611(7) . ?
C76 C79A 1.613(7) . ?
C76 C79 1.641(9) . ?
C76 C77 1.672(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9802 . ?
C79 H79B 0.9802 . ?
C79 H79C 0.9801 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9834 . ?
C78A H78E 0.9828 . ?
C78A H78F 0.9932 . ?
C79A H79D 0.9801 . ?
C79A H79E 0.9808 . ?
C79A H79F 0.9812 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 Cl1 1.717(5) . ?
C81 Cl2 1.752(5) . ?
C81 Cl3 1.757(6) . ?
C81 H81 1.0000 . ?

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
C6 C1 C2 119.1(3) . . ?
C6 C1 C80 119.2(3) . . ?
C2 C1 C80 121.7(3) . . ?
O1 C2 C1 118.4(3) . . ?
O1 C2 C3 120.5(3) . . ?
C1 C2 C3 121.1(3) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C20 119.0(3) . . ?
C2 C3 C20 123.3(3) . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C16 120.3(3) . . ?
C6 C5 C16 122.7(3) . . ?
C1 C6 C5 122.1(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 118.9 . . ?
C2 O1 C7 113.5(2) . . ?
O1 C7 C8 108.0(3) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C7 112.2(3) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C8 109.8(3) . . ?
N1 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 N1 C9 116.8(4) . . ?
N1 C10 C11 122.5(4) . . ?
N1 C10 H10 118.8 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C15 116.7(5) . . ?
C12 C11 C10 119.7(4) . . ?
C15 C11 C10 123.6(4) . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 124.1(5) . . ?
N2 C13 H13 117.9 . . ?
C12 C13 H13 118.0 . . ?
C14 N2 C13 116.3(5) . . ?
N2 C14 C15 124.6(5) . . ?
N2 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C11 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C11 C15 H15 120.4 . . ?
C5 C16 C17 108.9(3) . . ?
C5 C16 C19 112.3(3) . . ?
C17 C16 C19 108.3(3) . . ?
C5 C16 C18 109.7(3) . . ?
C17 C16 C18 109.8(3) . . ?
C19 C16 C18 107.8(3) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.4 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 C21 117.8(2) . . ?
C3 C20 H20A 107.9 . . ?
C21 C20 H20A 107.8 . . ?
C3 C20 H20B 107.9 . . ?
C21 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 C20 120.3(3) . . ?
C22 C21 C20 121.7(3) . . ?
O2 C22 C23 120.2(3) . . ?
O2 C22 C21 118.9(3) . . ?
C23 C22 C21 120.9(3) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C40 118.6(3) . . ?
C22 C23 C40 122.6(3) . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 C36 123.0(3) . . ?
C26 C25 C36 120.3(3) . . ?
C21 C26 C25 123.1(3) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C22 O2 C27 114.9(2) . . ?
O2 C27 C28 111.9(3) . . ?
O2 C27 H27A 109.3 . . ?
C28 C27 H27A 109.2 . . ?
O2 C27 H27B 109.2 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 116.5(4) . . ?
C27 C28 H28A 108.1 . . ?
C29 C28 H28A 108.1 . . ?
C27 C28 H28B 108.2 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
N3 C29 C28 113.5(4) . . ?
N3 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
N3 C29 H29B 108.9 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.7 . . ?
C30 N3 C29 117.9(5) . . ?
N3 C30 C31 121.3(4) . . ?
N3 C30 H30 119.4 . . ?
C31 C30 H30 119.3 . . ?
C35 C31 C32 117.8(4) . . ?
C35 C31 C30 127.8(4) . . ?
C32 C31 C30 114.4(3) . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.0 . . ?
N4 C33 C32 123.7(5) . . ?
N4 C33 H33 118.2 . . ?
C32 C33 H33 118.1 . . ?
C33 N4 C34 115.2(4) . . ?
N4 C34 C35 124.9(5) . . ?
N4 C34 H34 117.4 . . ?
C35 C34 H34 117.7 . . ?
C31 C35 C34 118.5(5) . . ?
C31 C35 H35 120.8 . . ?
C34 C35 H35 120.7 . . ?
C39 C36 C37 110.1(4) . . ?
C39 C36 C38 108.5(4) . . ?
C37 C36 C38 108.2(4) . . ?
C39 C36 C25 110.0(3) . . ?
C37 C36 C25 108.3(4) . . ?
C38 C36 C25 111.8(3) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 C41 119.1(2) . . ?
C23 C40 H40A 107.5 . . ?
C41 C40 H40A 107.5 . . ?
C23 C40 H40B 107.5 . . ?
C41 C40 H40B 107.6 . . ?
H40A C40 H40B 107.0 . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 C40 119.4(3) . . ?
C42 C41 C40 121.6(3) . . ?
O3 C42 C43 120.1(3) . . ?
O3 C42 C41 119.8(3) . . ?
C43 C42 C41 120.0(3) . . ?
C44 C43 C42 118.7(3) . . ?
C44 C43 C60 118.6(3) . . ?
C42 C43 C60 122.5(3) . . ?
C43 C44 C45 122.8(3) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C44 116.3(3) . . ?
C46 C45 C56 119.9(3) . . ?
C44 C45 C56 123.8(3) . . ?
C41 C46 C45 123.4(3) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C42 O3 C47 115.2(3) . . ?
O3 C47 C48 105.1(3) . . ?
O3 C47 H47A 110.7 . . ?
C48 C47 H47A 110.8 . . ?
O3 C47 H47B 110.8 . . ?
C48 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C49 C48 C47 110.4(4) . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 N5A 107.2(4) . . ?
N5A C50 C51 121.9(5) . . ?
C52 C51 C55 117.7(4) . . ?
C52 C51 C50 114.3(4) . . ?
C55 C51 C50 127.9(4) . . ?
C51 C52 C53 119.3(4) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
N6 C53 C52 124.1(5) . . ?
N6 C53 H53 118.0 . . ?
C52 C53 H53 117.9 . . ?
C53 N6 C54 116.3(4) . . ?
N6 C54 C55 123.7(4) . . ?
N6 C54 H54 118.1 . . ?
C55 C54 H54 118.1 . . ?
C51 C55 C54 119.0(4) . . ?
C51 C55 H55 120.6 . . ?
C54 C55 H55 120.5 . . ?
C57 C56 C45 112.1(3) . . ?
C57 C56 C58 107.8(4) . . ?
C45 C56 C58 109.7(3) . . ?
C57 C56 C59 110.2(4) . . ?
C45 C56 C59 109.2(3) . . ?
C58 C56 C59 107.8(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.4 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C43 120.8(2) . . ?
C61 C60 H60A 107.1 . . ?
C43 C60 H60A 107.1 . . ?
C61 C60 H60B 107.1 . . ?
C43 C60 H60B 107.1 . . ?
H60A C60 H60B 106.8 . . ?
C66 C61 C62 118.3(3) . . ?
C66 C61 C60 119.9(3) . . ?
C62 C61 C60 121.6(3) . . ?
O4 C62 C63 120.2(3) . . ?
O4 C62 C61 118.8(3) . . ?
C63 C62 C61 120.9(3) . . ?
C64 C63 C62 118.1(3) . . ?
C64 C63 C80 117.9(3) . . ?
C62 C63 C80 123.9(3) . . ?
C65 C64 C63 123.4(3) . . ?
C65 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
C64 C65 C66 116.6(3) . . ?
C64 C65 C76 121.5(3) . . ?
C66 C65 C76 121.9(3) . . ?
C65 C66 C61 122.7(3) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
C62 O4 C67 116.1(2) . . ?
O4 C67 C68 105.6(3) . . ?
O4 C67 H67A 110.6 . . ?
C68 C67 H67A 110.6 . . ?
O4 C67 H67B 110.6 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C69 C68 C67 110.9(3) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
N7 C69 C68 110.5(3) . . ?
N7 C69 H69A 109.5 . . ?
C68 C69 H69A 109.6 . . ?
N7 C69 H69B 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
C70 N7 C69 118.0(3) . . ?
N7 C70 C71 121.6(3) . . ?
N7 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C75 C71 C72 118.1(4) . . ?
C75 C71 C70 120.2(4) . . ?
C72 C71 C70 121.6(3) . . ?
C73 C72 C71 118.2(4) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
N8 C73 C72 124.5(4) . . ?
N8 C73 H73 117.7 . . ?
C72 C73 H73 117.8 . . ?
C74 N8 C73 116.2(4) . . ?
N8 C74 C75 124.2(5) . . ?
N8 C74 H74 117.9 . . ?
C75 C74 H74 117.9 . . ?
C71 C75 C74 118.7(4) . . ?
C71 C75 H75 120.6 . . ?
C74 C75 H75 120.7 . . ?
C78 C76 C65 116.9(5) . . ?
C77A C76 C78A 112.4(5) . . ?
C77A C76 C79A 112.9(5) . . ?
C78A C76 C79A 101.2(4) . . ?
C78 C76 C79 111.4(6) . . ?
C65 C76 C79 112.1(4) . . ?
C78 C76 C77 111.8(6) . . ?
C65 C76 C77 105.8(4) . . ?
C79 C76 C77 96.9(5) . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.6 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 108.7 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 110.2 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.7 . . ?
C76 C79 H79B 109.8 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.0 . . ?
H79A C79 H79C 109.4 . . ?
H79B C79 H79C 109.5 . . ?
H77D C77A H77E 109.3 . . ?
H77D C77A H77F 109.6 . . ?
H77E C77A H77F 109.5 . . ?
H78D C78A H78E 109.8 . . ?
H78D C78A H78F 109.8 . . ?
H78E C78A H78F 107.2 . . ?
H79D C79A H79E 108.8 . . ?
H79D C79A H79F 109.2 . . ?
H79E C79A H79F 109.2 . . ?
C63 C80 C1 119.4(2) . . ?
C63 C80 H80A 107.5 . . ?
C1 C80 H80A 107.5 . . ?
C63 C80 H80B 107.5 . . ?
C1 C80 H80B 107.5 . . ?
H80A C80 H80B 107.0 . . ?
Cl1 C81 Cl2 111.7(3) . . ?
Cl1 C81 Cl3 109.8(3) . . ?
Cl2 C81 Cl3 110.6(3) . . ?
Cl1 C81 H81 108.2 . . ?
Cl2 C81 H81 108.2 . . ?
Cl3 C81 H81 108.2 . . ?
C50 N5A C49 113.1(5) . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.060

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e2793a
_database_code_depnum_ccdc_archive 'CCDC 1545781'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H96 N8 O4 S4'
_chemical_formula_sum            'C76 H96 N8 O4 S4'
_chemical_formula_weight         1313.84

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0334(16)
_cell_length_b                   13.939(2)
_cell_length_c                   36.796(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.689(2)
_cell_angle_gamma                90
_cell_volume                     7641.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2599
_cell_measurement_theta_min      246
_cell_measurement_theta_max      21.97

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20663
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_v_R_equivalents   0.054
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             20663
_reflns_number_gt                7948
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1485P)²] 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         20663
_refine_ls_number_parameters     810
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2218
_refine_ls_R_factor_gt           0.1068
_refine_ls_wR_factor_ref         0.3205
_refine_ls_wR_factor_gt          0.2769
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07406(7) 0.97070(9) 0.18329(3) 0.0409(3) Uani 1 1 d . . . A 1
C1 C 0.1835(3) 0.9648(3) 0.20713(11) 0.0327(9) Uani 1 1 d . . . A 1
C2 C 0.2549(3) 0.9305(3) 0.19021(11) 0.0363(10) Uani 1 1 d . . . A 1
C3 C 0.3420(3) 0.9378(3) 0.20965(11) 0.0357(10) Uani 1 1 d . . . A 1
C4 C 0.3547(3) 0.9780(3) 0.24449(11) 0.0354(10) Uani 1 1 d . . . A 1
H4 H 0.4140 0.9826 0.2570 0.042 Uiso 1 1 calc R U . A 1
C5 C 0.2846(3) 1.0114(3) 0.26152(11) 0.0325(9) Uani 1 1 d . . . A 1
C6 C 0.1990(3) 1.0039(3) 0.24221(11) 0.0346(9) Uani 1 1 d . . . A 1
H6 H 0.1493 1.0261 0.2533 0.041 Uiso 1 1 calc R U . A 1
O1 O 0.2404(2) 0.8874(2) 0.15670(8) 0.0464(8) Uani 1 1 d . . . A 1
C7 C 0.2498(4) 0.9439(5) 0.12599(14) 0.0743(18) Uani 1 1 d . . . A 1
H7A H 0.3140 0.9585 0.1253 0.089 Uiso 1 1 calc R U . A 1
H7B H 0.2172 1.0053 0.1274 0.089 Uiso 1 1 calc R U . A 1
C8 C 0.2123(5) 0.8904(6) 0.09201(16) 0.089(2) Uani 1 1 d . . . A 1
H8A H 0.2415 0.8267 0.0922 0.106 Uiso 1 1 calc R U . A 1
H8B H 0.1473 0.8800 0.0923 0.106 Uiso 1 1 calc R U . A 1
C9 C 0.2256(6) 0.9415(7) 0.05779(18) 0.107(3) Uani 1 1 d . . . A 1
H9A H 0.2895 0.9375 0.0540 0.128 Uiso 1 1 calc R U . A 1
H9B H 0.2099 1.0100 0.0599 0.128 Uiso 1 1 calc R U . A 1
N1 N 0.1666(5) 0.8968(7) 0.02474(17) 0.143(3) Uani 1 1 d D . . A 1
H1 H 0.1308 0.8476 0.0265 0.172 Uiso 1 1 calc R U . A 1
C10 C 0.1758(9) 0.9422(11) -0.0082(3) 0.201(6) Uani 1 1 d D . . A 1
H10A H 0.2354 0.9273 -0.0153 0.241 Uiso 1 1 calc R U . A 1
H10B H 0.1715 1.0125 -0.0051 0.241 Uiso 1 1 calc R U . A 1
C11 C 0.1062(5) 0.9101(6) -0.03650(19) 0.135(4) Uani 1 1 d G . . A 1
C12 C 0.1361(5) 0.8983(6) -0.0704(3) 0.172(6) Uani 1 1 d G . . A 1
H12 H 0.1980 0.9056 -0.0725 0.207 Uiso 1 1 calc R U . A 1
N2 N 0.0754(8) 0.8758(5) -0.10109(17) 0.248(8) Uani 1 1 d G . . A 1
C13 C -0.0152(7) 0.8651(5) -0.09794(18) 0.255(12) Uani 1 1 d G . . A 1
H13 H -0.0566 0.8498 -0.1189 0.306 Uiso 1 1 calc R U . A 1
C14 C -0.0451(4) 0.8769(5) -0.0641(3) 0.162(5) Uani 1 1 d G . . A 1
H14 H -0.1070 0.8696 -0.0619 0.194 Uiso 1 1 calc R U . A 1
C15 C 0.0156(5) 0.8994(5) -0.03335(17) 0.135(3) Uani 1 1 d G . . A 1
H15 H -0.0048 0.9074 -0.0102 0.162 Uiso 1 1 calc R U . A 1
C16 C 0.3033(3) 1.0564(3) 0.30000(11) 0.0388(10) Uani 1 1 d . . . A 1
C17 C 0.3576(3) 0.9860(4) 0.32651(12) 0.0470(12) Uani 1 1 d . . . A 1
H17A H 0.3205 0.9299 0.3302 0.070 Uiso 1 1 calc R U . A 1
H17B H 0.3755 1.0178 0.3501 0.070 Uiso 1 1 calc R U . A 1
H17C H 0.4113 0.9656 0.3162 0.070 Uiso 1 1 calc R U . A 1
C18 C 0.2173(3) 1.0813(4) 0.31538(12) 0.0458(12) Uani 1 1 d . . . A 1
H18A H 0.1811 1.1249 0.2985 0.069 Uiso 1 1 calc R U . A 1
H18B H 0.2321 1.1125 0.3393 0.069 Uiso 1 1 calc R U . A 1
H18C H 0.1831 1.0225 0.3183 0.069 Uiso 1 1 calc R U . A 1
C19 C 0.3579(3) 1.1486(3) 0.29710(12) 0.0427(11) Uani 1 1 d . . . A 1
H19A H 0.4117 1.1339 0.2857 0.064 Uiso 1 1 calc R U . A 1
H19B H 0.3757 1.1750 0.3217 0.064 Uiso 1 1 calc R U . A 1
H19C H 0.3212 1.1956 0.2820 0.064 Uiso 1 1 calc R U . A 1
S2 S 0.44014(7) 0.91099(9) 0.18939(3) 0.0418(3) Uani 1 1 d . . . A 1
C20 C 0.4246(3) 0.7957(3) 0.16916(10) 0.0335(9) Uani 1 1 d . . . A 1
C21 C 0.3986(3) 0.7172(3) 0.18764(11) 0.0371(10) Uani 1 1 d . . . A 1
C22 C 0.4003(3) 0.6261(3) 0.17195(11) 0.0359(10) Uani 1 1 d . . . A 1
C23 C 0.4270(3) 0.6166(3) 0.13671(11) 0.0379(10) Uani 1 1 d . . . A 1
H23 H 0.4256 0.5551 0.1255 0.045 Uiso 1 1 calc R U . A 1
C24 C 0.4553(3) 0.6960(3) 0.11820(11) 0.0409(11) Uani 1 1 d . . . A 1
C25 C 0.4526(3) 0.7847(3) 0.13477(11) 0.0382(10) Uani 1 1 d . . . A 1
H25 H 0.4703 0.8398 0.1224 0.046 Uiso 1 1 calc R U . A 1
O2 O 0.36768(19) 0.7278(2) 0.22121(7) 0.0418(8) Uani 1 1 d . . . A 1
C26 C 0.4362(3) 0.7205(4) 0.25252(11) 0.0551(14) Uani 1 1 d . . . A 1
H26A H 0.4825 0.7706 0.2513 0.066 Uiso 1 1 calc R U . A 1
H26B H 0.4656 0.6569 0.2530 0.066 Uiso 1 1 calc R U . A 1
C27 C 0.3909(4) 0.7339(4) 0.28617(12) 0.0590(14) Uani 1 1 d . . . A 1
H27A H 0.3507 0.6788 0.2888 0.071 Uiso 1 1 calc R U . A 1
H27B H 0.3539 0.7928 0.2836 0.071 Uiso 1 1 calc R U . A 1
C28 C 0.4607(5) 0.7418(5) 0.32060(15) 0.083(2) Uani 1 1 d . . . A 1
H28A H 0.5010 0.7969 0.3180 0.100 Uiso 1 1 calc R U . A 1
H28B H 0.4298 0.7536 0.3423 0.100 Uiso 1 1 calc R U . A 1
N3 N 0.5114(5) 0.6580(5) 0.32590(14) 0.101(2) Uani 1 1 d . . . A 1
H3 H 0.5012 0.6074 0.3117 0.122 Uiso 1 1 calc R U . A 1
C29 C 0.5821(6) 0.6610(6) 0.3565(2) 0.106(3) Uani 1 1 d . . . A 1
H29A H 0.5979 0.5948 0.3646 0.127 Uiso 1 1 calc R U . A 1
H29B H 0.5603 0.6952 0.3772 0.127 Uiso 1 1 calc R U . A 1
C30 C 0.6637(3) 0.7104(4) 0.34683(14) 0.092(2) Uani 1 1 d G . . A 1
C31 C 0.7099(4) 0.7680(4) 0.37385(10) 0.107(3) Uani 1 1 d G . . A 1
H31 H 0.6883 0.7752 0.3968 0.129 Uiso 1 1 calc R U . A 1
N4 N 0.7876(4) 0.8151(4) 0.36727(15) 0.154(3) Uani 1 1 d G . . A 1
C32 C 0.8192(4) 0.8046(5) 0.33366(18) 0.135(3) Uani 1 1 d G . . A 1
H32 H 0.8723 0.8368 0.3292 0.162 Uiso 1 1 calc R U . A 1
C33 C 0.7729(4) 0.7470(5) 0.30663(13) 0.129(3) Uani 1 1 d G . . A 1
H33 H 0.7945 0.7398 0.2837 0.154 Uiso 1 1 calc R U . A 1
C34 C 0.6952(4) 0.6998(4) 0.31322(12) 0.115(3) Uani 1 1 d G . . A 1
H34 H 0.6636 0.6605 0.2947 0.137 Uiso 1 1 calc R U . A 1
C35 C 0.4855(3) 0.6870(4) 0.08059(11) 0.0454(11) Uani 1 1 d . . . A 1
C36 C 0.4298(4) 0.7521(4) 0.05300(13) 0.0676(16) Uani 1 1 d . . . A 1
H36A H 0.3664 0.7336 0.0511 0.101 Uiso 1 1 calc R U . A 1
H36B H 0.4505 0.7456 0.0290 0.101 Uiso 1 1 calc R U . A 1
H36C H 0.4367 0.8189 0.0612 0.101 Uiso 1 1 calc R U . A 1
C37 C 0.5849(4) 0.7151(5) 0.08360(14) 0.0745(19) Uani 1 1 d . . . A 1
H37A H 0.5922 0.7820 0.0916 0.112 Uiso 1 1 calc R U . A 1
H37B H 0.6057 0.7077 0.0596 0.112 Uiso 1 1 calc R U . A 1
H37C H 0.6203 0.6735 0.1015 0.112 Uiso 1 1 calc R U . A 1
C38 C 0.4776(4) 0.5846(4) 0.06593(14) 0.0728(17) Uani 1 1 d . . . A 1
H38A H 0.5111 0.5412 0.0837 0.109 Uiso 1 1 calc R U . A 1
H38B H 0.5025 0.5813 0.0427 0.109 Uiso 1 1 calc R U . A 1
H38C H 0.4143 0.5656 0.0620 0.109 Uiso 1 1 calc R U . A 1
S3 S 0.38510(8) 0.51765(9) 0.19488(3) 0.0485(3) Uani 1 1 d . . . A 1
C39 C 0.2918(3) 0.5302(3) 0.21938(12) 0.0409(10) Uani 1 1 d . . . A 1
C40 C 0.2093(3) 0.5664(3) 0.20333(12) 0.0393(10) Uani 1 1 d . . . A 1
C41 C 0.1360(3) 0.5591(3) 0.22272(11) 0.0360(10) Uani 1 1 d . . . A 1
C42 C 0.1466(3) 0.5204(3) 0.25762(11) 0.0343(9) Uani 1 1 d . . . A 1
H42 H 0.0962 0.5170 0.2707 0.041 Uiso 1 1 calc R U . A 1
C43 C 0.2294(3) 0.4863(3) 0.27413(11) 0.0334(9) Uani 1 1 d . . . A 1
C44 C 0.3017(3) 0.4928(3) 0.25432(11) 0.0368(10) Uani 1 1 d . . . A 1
H44 H 0.3591 0.4709 0.2651 0.044 Uiso 1 1 calc R U . A 1
O3 O 0.2011(2) 0.6110(3) 0.16971(9) 0.0542(9) Uani 1 1 d . . . A 1
C45 C 0.1787(4) 0.5510(5) 0.13917(13) 0.0692(17) Uani 1 1 d . . . A 1
H45A H 0.1184 0.5230 0.1397 0.083 Uiso 1 1 calc R U . A 1
H45B H 0.2226 0.4979 0.1397 0.083 Uiso 1 1 calc R U . A 1
C46 C 0.1796(4) 0.6097(6) 0.10492(14) 0.090(2) Uani 1 1 d . . . A 1
H46A H 0.1386 0.6651 0.1056 0.108 Uiso 1 1 calc R U . A 1
H46B H 0.2409 0.6350 0.1042 0.108 Uiso 1 1 calc R U . A 1
C47 C 0.1513(7) 0.5522(9) 0.07104(19) 0.142(4) Uani 1 1 d . . . A 1
H47A H 0.0927 0.5214 0.0728 0.171 Uiso 1 1 calc R U . A 1
H47B H 0.1439 0.5952 0.0494 0.171 Uiso 1 1 calc R U . A 1
N5 N 0.2156(4) 0.4809(6) 0.06634(15) 0.114(2) Uani 1 1 d D . . A 1
C48 C 0.1811(11) 0.4030(10) 0.0344(3) 0.154(7) Uani 0.777(12) 1 d D . P A 1
C49 C 0.2559(6) 0.3373(7) 0.03059(17) 0.108(4) Uani 0.777(12) 1 d DG . P A 1
C50 C 0.2384(6) 0.2394(8) 0.03003(18) 0.113(4) Uani 0.777(12) 1 d G . P A 1
H50 H 0.1801 0.2167 0.0329 0.136 Uiso 0.777(12) 1 calc R U P A 1
N6 N 0.3061(9) 0.1746(5) 0.0253(2) 0.157(6) Uani 0.777(12) 1 d G . P A 1
C51 C 0.3914(7) 0.2077(6) 0.0211(2) 0.151(6) Uani 0.777(12) 1 d G . P A 1
H51 H 0.4377 0.1634 0.0178 0.181 Uiso 0.777(12) 1 calc R U P A 1
C52 C 0.4088(5) 0.3057(7) 0.0216(2) 0.118(4) Uani 0.777(12) 1 d G . P A 1
H52 H 0.4671 0.3283 0.0188 0.141 Uiso 0.777(12) 1 calc R U P A 1
C53 C 0.3411(7) 0.3705(5) 0.02639(19) 0.101(4) Uani 0.777(12) 1 d G . P A 1
H53 H 0.3530 0.4374 0.0268 0.122 Uiso 0.777(12) 1 calc R U P A 1
C54 C 0.2362(3) 0.4433(3) 0.31288(11) 0.0373(10) Uani 1 1 d . . . A 1
C55 C 0.3337(3) 0.4175(4) 0.32852(13) 0.0511(13) Uani 1 1 d . . . A 1
H55A H 0.3568 0.3693 0.3128 0.077 Uiso 1 1 calc R U . A 1
H55B H 0.3351 0.3917 0.3534 0.077 Uiso 1 1 calc R U . A 1
H55C H 0.3711 0.4753 0.3293 0.077 Uiso 1 1 calc R U . A 1
C56 C 0.1997(4) 0.5128(4) 0.33903(13) 0.0575(14) Uani 1 1 d . . . A 1
H56A H 0.2375 0.5703 0.3418 0.086 Uiso 1 1 calc R U . A 1
H56B H 0.1998 0.4820 0.3630 0.086 Uiso 1 1 calc R U . A 1
H56C H 0.1382 0.5309 0.3292 0.086 Uiso 1 1 calc R U . A 1
C57 C 0.1833(3) 0.3513(4) 0.31042(14) 0.0509(12) Uani 1 1 d . . . A 1
H57A H 0.1199 0.3652 0.3022 0.076 Uiso 1 1 calc R U . A 1
H57B H 0.1893 0.3206 0.3346 0.076 Uiso 1 1 calc R U . A 1
H57C H 0.2064 0.3081 0.2929 0.076 Uiso 1 1 calc R U . A 1
S4 S 0.02338(8) 0.58147(9) 0.20347(3) 0.0456(3) Uani 1 1 d . . . A 1
C58 C 0.0214(3) 0.6855(3) 0.17558(11) 0.0370(10) Uani 1 1 d . . . A 1
C59 C 0.0569(3) 0.7730(3) 0.18930(10) 0.0336(10) Uani 1 1 d . . . A 1
C60 C 0.0443(3) 0.8543(3) 0.16738(11) 0.0360(10) Uani 1 1 d . . . A 1
C61 C -0.0037(3) 0.8471(3) 0.13225(11) 0.0371(10) Uani 1 1 d . . . A 1
H61 H -0.0107 0.9026 0.1172 0.045 Uiso 1 1 calc R U . A 1
C62 C -0.0415(3) 0.7610(3) 0.11867(11) 0.0368(10) Uani 1 1 d . . . A 1
C63 C -0.0281(3) 0.6806(3) 0.14111(11) 0.0389(10) Uani 1 1 d . . . A 1
H63 H -0.0534 0.6210 0.1326 0.047 Uiso 1 1 calc R U . A 1
O4 O 0.10621(19) 0.7774(2) 0.22375(7) 0.0414(7) Uani 1 1 d . . . A 1
C64 C 0.0547(3) 0.7967(4) 0.25268(11) 0.0490(12) Uani 1 1 d . . . A 1
H64A H 0.0059 0.7489 0.2525 0.059 Uiso 1 1 calc R U . A 1
H64B H 0.0275 0.8613 0.2497 0.059 Uiso 1 1 calc R U . A 1
C65 C 0.1171(4) 0.7910(4) 0.28811(12) 0.0584(14) Uani 1 1 d . . . A 1
H65A H 0.1406 0.7248 0.2916 0.070 Uiso 1 1 calc R U . A 1
H65B H 0.1687 0.8345 0.2869 0.070 Uiso 1 1 calc R U . A 1
C66 C 0.0704(4) 0.8184(5) 0.32018(13) 0.0770(19) Uani 1 1 d . . . A 1
H66A H 0.0384 0.8798 0.3146 0.092 Uiso 1 1 calc R U . A 1
H66B H 0.0248 0.7689 0.3235 0.092 Uiso 1 1 calc R U . A 1
N7 N 0.1304(4) 0.8285(5) 0.35423(13) 0.0956(19) Uani 1 1 d . . . A 1
H7 H 0.1867 0.8093 0.3569 0.115 Uiso 1 1 calc R U . A 1
C67 C 0.0894(7) 0.8732(6) 0.38375(19) 0.116(3) Uani 1 1 d . . . A 1
H67A H 0.0706 0.9393 0.3765 0.139 Uiso 1 1 calc R U . A 1
H67B H 0.0351 0.8366 0.3878 0.139 Uiso 1 1 calc R U . A 1
C68 C 0.1507(4) 0.8765(5) 0.41762(13) 0.1552(17) Uani 1 1 d G . . A 1
C69 C 0.2354(5) 0.9173(5) 0.41875(13) 0.1552(17) Uani 1 1 d G . . A 1
H69 H 0.2536 0.9439 0.3972 0.186 Uiso 1 1 calc R U . A 1
N8 N 0.2934(4) 0.9192(5) 0.45149(16) 0.1552(17) Uani 1 1 d G . . A 1
C70 C 0.2668(4) 0.8803(5) 0.48310(12) 0.1552(17) Uani 1 1 d G . . A 1
H70 H 0.3064 0.8815 0.5055 0.186 Uiso 1 1 calc R U . A 1
C71 C 0.1821(5) 0.8395(5) 0.48197(14) 0.1552(17) Uani 1 1 d G . . A 1
H71 H 0.1638 0.8129 0.5036 0.186 Uiso 1 1 calc R U . A 1
C72 C 0.1240(4) 0.8376(5) 0.44923(18) 0.1552(17) Uani 1 1 d G . . A 1
H72 H 0.0661 0.8097 0.4485 0.186 Uiso 1 1 calc R U . A 1
C73 C -0.0956(3) 0.7556(4) 0.08029(11) 0.0450(11) Uani 1 1 d D . . A 1
C74 C -0.0344(5) 0.7813(8) 0.05229(18) 0.065(3) Uani 0.704(11) 1 d D . P A 1
H74A H 0.0079 0.7286 0.0503 0.098 Uiso 0.704(11) 1 calc R U P A 1
H74B H -0.0011 0.8399 0.0600 0.098 Uiso 0.704(11) 1 calc R U P A 1
H74C H -0.0705 0.7919 0.0284 0.098 Uiso 0.704(11) 1 calc R U P A 1
C75 C -0.1749(5) 0.8259(6) 0.0791(2) 0.061(3) Uani 0.704(11) 1 d D . P A 1
H75A H -0.2127 0.8208 0.0554 0.092 Uiso 0.704(11) 1 calc R U P A 1
H75B H -0.1520 0.8915 0.0825 0.092 Uiso 0.704(11) 1 calc R U P A 1
H75C H -0.2105 0.8100 0.0988 0.092 Uiso 0.704(11) 1 calc R U P A 1
C76 C -0.1365(7) 0.6540(5) 0.07278(19) 0.065(3) Uani 0.704(11) 1 d D . P A 1
H76A H -0.1741 0.6379 0.0917 0.098 Uiso 0.704(11) 1 calc R U P A 1
H76B H -0.0880 0.6068 0.0732 0.098 Uiso 0.704(11) 1 calc R U P A 1
H76C H -0.1731 0.6531 0.0487 0.098 Uiso 0.704(11) 1 calc R U P A 1
C74A C -0.1020(15) 0.8590(10) 0.0617(5) 0.084(9) Uani 0.296(11) 1 d D . P A 2
H74D H -0.1208 0.8511 0.0353 0.126 Uiso 0.296(11) 1 calc R U P A 2
H74E H -0.1541 0.8514 0.0748 0.126 Uiso 0.296(11) 1 calc R U P A 2
H74F H -0.0568 0.8104 0.0701 0.126 Uiso 0.296(11) 1 calc R U P A 2
C76A C -0.1915(10) 0.722(2) 0.0821(5) 0.117(15) Uani 0.296(11) 1 d D . P A 2
H76D H -0.1560 0.6747 0.0977 0.175 Uiso 0.296(11) 1 calc R U P A 2
H76E H -0.1908 0.7050 0.0563 0.175 Uiso 0.296(11) 1 calc R U P A 2
H76F H -0.2535 0.7212 0.0876 0.175 Uiso 0.296(11) 1 calc R U P A 2
C75A C -0.0441(12) 0.6921(16) 0.0558(5) 0.086(9) Uani 0.296(11) 1 d D . P A 2
H75D H 0.0029 0.6477 0.0505 0.129 Uiso 0.296(11) 1 calc R U P A 2
H75E H -0.0915 0.6948 0.0348 0.129 Uiso 0.296(11) 1 calc R U P A 2
H75F H -0.0696 0.6697 0.0775 0.129 Uiso 0.296(11) 1 calc R U P A 2
C48A C 0.187(2) 0.4448(14) 0.0285(6) 0.068(5) Uani 0.223(12) 1 d D . P A 2
C49A C 0.2336(14) 0.3482(9) 0.0192(4) 0.068(5) Uani 0.223(12) 1 d DG . P A 2
C50A C 0.3256(14) 0.3469(11) 0.0181(6) 0.068(5) Uani 0.223(12) 1 d G . P A 2
H50A H 0.3555 0.4035 0.0120 0.082 Uiso 0.223(12) 1 calc R U P A 2
C51A C 0.3740(11) 0.2627(15) 0.0259(7) 0.068(5) Uani 0.223(12) 1 d G . P A 2
H51A H 0.4369 0.2618 0.0252 0.082 Uiso 0.223(12) 1 calc R U P A 2
C52A C 0.3302(14) 0.1798(12) 0.0349(6) 0.068(5) Uani 0.223(12) 1 d G . P A 2
H52A H 0.3632 0.1223 0.0402 0.082 Uiso 0.223(12) 1 calc R U P A 2
N6A N 0.2382(14) 0.1812(10) 0.0360(5) 0.068(5) Uani 0.223(12) 1 d G . P A 2
C53A C 0.1899(11) 0.2654(12) 0.0282(5) 0.068(5) Uani 0.223(12) 1 d DG . P A 2
H53A H 0.1269 0.2663 0.0289 0.082 Uiso 0.223(12) 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
S1 C1 1.760(4) . ?
S1 C60 1.762(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.396(6) . ?
C2 O1 1.363(5) . ?
C2 C3 1.408(6) . ?
C3 C4 1.388(6) . ?
C3 S2 1.780(4) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 C16 1.540(5) . ?
C6 H6 0.9500 . ?
O1 C7 1.400(6) . ?
C7 C8 1.499(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.483(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.538(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C10 1.388(10) . ?
N1 H1 0.8800 . ?
C10 C11 1.446(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 N2 1.3900 . ?
C12 H12 0.9500 . ?
N2 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C18 1.520(6) . ?
C16 C19 1.536(6) . ?
C16 C17 1.538(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S2 C20 1.774(5) . ?
C20 C21 1.372(6) . ?
C20 C25 1.394(5) . ?
C21 O2 1.385(4) . ?
C21 C22 1.396(6) . ?
C22 C23 1.414(5) . ?
C22 S3 1.761(4) . ?
C23 C24 1.396(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 C35 1.518(6) . ?
C25 H25 0.9500 . ?
O2 C26 1.443(5) . ?
C26 C27 1.503(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.537(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N3 1.394(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N3 C29 1.442(9) . ?
N3 H3 0.8800 . ?
C29 C30 1.490(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 N4 1.3900 . ?
C31 H31 0.9500 . ?
N4 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.525(8) . ?
C35 C36 1.525(7) . ?
C35 C37 1.535(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
S3 C39 1.775(4) . ?
C39 C44 1.377(6) . ?
C39 C40 1.394(6) . ?
C40 O3 1.375(5) . ?
C40 C41 1.395(6) . ?
C41 C42 1.382(6) . ?
C41 S4 1.773(4) . ?
C42 C43 1.395(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(5) . ?
C43 C54 1.537(6) . ?
C44 H44 0.9500 . ?
O3 C45 1.405(6) . ?
C45 C46 1.504(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.495(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N5 1.413(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N5 C48A 1.488(18) . ?
N5 C48 1.632(12) . ?
C48 C49 1.471(14) . ?
C49 C50 1.3900 . ?
C49 C53 1.3900 . ?
C50 N6 1.3900 . ?
C50 H50 0.9500 . ?
N6 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C57 1.505(6) . ?
C54 C56 1.519(6) . ?
C54 C55 1.544(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
S4 C58 1.774(4) . ?
C58 C63 1.384(6) . ?
C58 C59 1.399(6) . ?
C59 O4 1.382(5) . ?
C59 C60 1.389(6) . ?
C60 C61 1.397(6) . ?
C61 C62 1.392(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(6) . ?
C62 C73 1.535(6) . ?
C63 H63 0.9500 . ?
O4 C64 1.423(5) . ?
C64 C65 1.503(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.501(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N7 1.450(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N7 C67 1.459(9) . ?
N7 H7 0.8800 . ?
C67 C68 1.448(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.3900 . ?
C68 C72 1.3900 . ?
C69 N8 1.3900 . ?
C69 H69 0.9500 . ?
N8 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.513(7) . ?
C73 C76A 1.528(14) . ?
C73 C75 1.539(8) . ?
C73 C75A 1.542(13) . ?
C73 C76 1.555(8) . ?
C73 C74A 1.593(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C75A H75D 1.0806 . ?
C75A H75E 0.9802 . ?
C75A H75F 1.0017 . ?
C48A C49A 1.573(16) . ?
C49A C50A 1.3900 . ?
C49A C53A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A N6A 1.3900 . ?
C52A H52A 0.9500 . ?
N6A C53A 1.3900 . ?
C53A H53A 0.9500 . ?

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
C1 S1 C60 107.5(2) . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 S1 118.3(3) . . ?
C2 C1 S1 121.2(3) . . ?
O1 C2 C1 121.0(4) . . ?
O1 C2 C3 121.1(4) . . ?
C1 C2 C3 117.8(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 S2 116.9(3) . . ?
C2 C3 S2 122.6(3) . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C16 119.9(4) . . ?
C6 C5 C16 123.0(4) . . ?
C5 C6 C1 122.2(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2 O1 C7 117.5(4) . . ?
O1 C7 C8 109.0(5) . . ?
O1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C7 113.0(7) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 N1 110.4(7) . . ?
C8 C9 H9A 109.6 . . ?
N1 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 N1 C9 113.0(8) . . ?
C10 N1 H1 123.5 . . ?
C9 N1 H1 123.5 . . ?
N1 C10 C11 110.0(9) . . ?
N1 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 113.2(7) . . ?
C15 C11 C10 126.5(7) . . ?
N2 C12 C11 120.0 . . ?
N2 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 N2 C13 120.0 . . ?
C14 C13 N2 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C11 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C15 H15 120.0 . . ?
C18 C16 C19 108.9(4) . . ?
C18 C16 C17 108.4(4) . . ?
C19 C16 C17 109.6(4) . . ?
C18 C16 C5 112.0(3) . . ?
C19 C16 C5 108.1(3) . . ?
C17 C16 C5 109.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 S2 C3 107.23(19) . . ?
C21 C20 C25 120.2(4) . . ?
C21 C20 S2 123.0(3) . . ?
C25 C20 S2 116.2(3) . . ?
C20 C21 O2 120.6(4) . . ?
C20 C21 C22 119.8(4) . . ?
O2 C21 C22 119.5(4) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 S3 124.9(3) . . ?
C23 C22 S3 115.4(3) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 C35 120.4(4) . . ?
C23 C24 C35 121.8(4) . . ?
C24 C25 C20 121.9(4) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C21 O2 C26 114.6(3) . . ?
O2 C26 C27 107.2(4) . . ?
O2 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 110.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N3 C28 C27 110.8(5) . . ?
N3 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 N3 C29 114.6(6) . . ?
C28 N3 H3 122.7 . . ?
C29 N3 H3 122.7 . . ?
N3 C29 C30 111.7(6) . . ?
N3 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N3 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C29 116.4(5) . . ?
C34 C30 C29 123.6(5) . . ?
C30 C31 N4 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C31 H31 120.0 . . ?
C32 N4 C31 120.0 . . ?
N4 C32 C33 120.0 . . ?
N4 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C30 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
C24 C35 C38 112.4(4) . . ?
C24 C35 C36 110.7(4) . . ?
C38 C35 C36 108.2(4) . . ?
C24 C35 C37 108.6(4) . . ?
C38 C35 C37 107.0(4) . . ?
C36 C35 C37 109.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 S3 C39 108.7(2) . . ?
C44 C39 C40 120.8(4) . . ?
C44 C39 S3 116.3(3) . . ?
C40 C39 S3 122.6(3) . . ?
O3 C40 C39 120.8(4) . . ?
O3 C40 C41 120.8(4) . . ?
C39 C40 C41 118.4(4) . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 S4 115.1(3) . . ?
C40 C41 S4 124.1(3) . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 C54 123.5(4) . . ?
C42 C43 C54 118.8(3) . . ?
C39 C44 C43 121.3(4) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C40 O3 C45 115.7(4) . . ?
O3 C45 C46 108.5(5) . . ?
O3 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
O3 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C47 C46 C45 111.9(7) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N5 C47 C46 110.9(7) . . ?
N5 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 N5 C48 113.5(8) . . ?
C49 C48 N5 108.0(9) . . ?
C50 C49 C53 120.0 . . ?
C50 C49 C48 117.9(9) . . ?
C53 C49 C48 122.1(9) . . ?
C49 C50 N6 120.0 . . ?
C49 C50 H50 120.0 . . ?
N6 C50 H50 120.0 . . ?
C50 N6 C51 120.0 . . ?
C52 C51 N6 120.0 . . ?
C52 C51 H51 120.0 . . ?
N6 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C49 120.0 . . ?
C52 C53 H53 120.0 . . ?
C49 C53 H53 120.0 . . ?
C57 C54 C56 110.5(4) . . ?
C57 C54 C43 107.9(4) . . ?
C56 C54 C43 110.7(4) . . ?
C57 C54 C55 106.9(4) . . ?
C56 C54 C55 108.5(4) . . ?
C43 C54 C55 112.2(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 S4 C58 108.4(2) . . ?
C63 C58 C59 120.4(4) . . ?
C63 C58 S4 117.1(4) . . ?
C59 C58 S4 121.9(3) . . ?
O4 C59 C60 120.8(4) . . ?
O4 C59 C58 120.1(4) . . ?
C60 C59 C58 119.1(4) . . ?
C59 C60 C61 119.5(4) . . ?
C59 C60 S1 123.3(3) . . ?
C61 C60 S1 116.7(3) . . ?
C62 C61 C60 122.0(4) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C63 C62 C61 117.5(4) . . ?
C63 C62 C73 121.6(4) . . ?
C61 C62 C73 120.8(4) . . ?
C58 C63 C62 121.5(4) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C59 O4 C64 114.6(3) . . ?
O4 C64 C65 107.4(4) . . ?
O4 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
O4 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C66 C65 C64 111.4(5) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N7 C66 C65 113.6(5) . . ?
N7 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
N7 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 N7 C67 114.1(6) . . ?
C66 N7 H7 123.0 . . ?
C67 N7 H7 123.0 . . ?
C68 C67 N7 111.7(7) . . ?
C68 C67 H67A 109.3 . . ?
N7 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
N7 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C69 C68 C72 120.0 . . ?
C69 C68 C67 120.9(6) . . ?
C72 C68 C67 119.1(6) . . ?
C68 C69 N8 120.0 . . ?
C68 C69 H69 120.0 . . ?
N8 C69 H69 120.0 . . ?
C70 N8 C69 120.0 . . ?
C71 C70 N8 120.0 . . ?
C71 C70 H70 120.0 . . ?
N8 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C68 120.0 . . ?
C71 C72 H72 120.0 . . ?
C68 C72 H72 120.0 . . ?
C74 C73 C62 108.6(4) . . ?
C74 C73 C75 111.7(6) . . ?
C62 C73 C75 108.0(4) . . ?
C76A C73 C75A 113.4(11) . . ?
C74 C73 C76 110.9(5) . . ?
C62 C73 C76 110.9(4) . . ?
C75 C73 C76 106.8(5) . . ?
C76A C73 C74A 107.2(10) . . ?
C75A C73 C74A 105.9(10) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.4 . . ?
H75D C75A H75E 107.0 . . ?
H75D C75A H75F 103.2 . . ?
H75E C75A H75F 106.1 . . ?
C50A C49A C53A 120.0 . . ?
C50A C49A C48A 119.3(14) . . ?
C53A C49A C48A 115.0(13) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
N6A C52A C51A 120.0 . . ?
N6A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A N6A C52A 120.0 . . ?
N6A C53A C49A 120.0 . . ?
N6A C53A H53A 120.0 . . ?
C49A C53A H53A 120.0 . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.092

_shelxl_version_number           2014/6



