# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dd20011_0m
_database_code_depnum_ccdc_archive 'CCDC 2106589'
loop_
_audit_author_name
_audit_author_address
'Yibin Zhou'
;South China University of Technology
China
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H67 N3 O13 S'
_chemical_formula_weight         1178.31

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7652(9)
_cell_length_b                   16.0114(13)
_cell_length_c                   16.5435(12)
_cell_angle_alpha                75.891(2)
_cell_angle_beta                 82.879(2)
_cell_angle_gamma                68.192(2)
_cell_volume                     3042.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6168
_cell_measurement_theta_min      5.082
_cell_measurement_theta_max      51.896

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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            56680
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             10699
_reflns_number_gt                5107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0443P)²+5.8170P] 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         10699
_refine_ls_number_parameters     804
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29496(11) 0.90550(11) 0.33977(8) 0.0693(4) Uani 1 1 d . U . . .
N1 N 0.1849(4) 0.8491(4) 0.6641(3) 0.0741(14) Uani 1 1 d . U . . .
N2 N -0.2419(5) 0.8742(6) 0.5659(4) 0.141(3) Uani 1 1 d . U . . .
N3 N -0.2530(4) 0.7764(4) 0.8287(3) 0.1027(19) Uani 1 1 d . U . . .
O1 O 0.4588(3) 0.7326(3) -0.0208(2) 0.0945(14) Uani 1 1 d . U . . .
O2 O 0.4945(3) 0.5401(4) 0.3061(2) 0.1140(18) Uani 1 1 d . U . . .
O3 O 0.8867(4) 0.3741(4) 0.4098(3) 0.130(2) Uani 1 1 d . U . . .
O4 O 0.7897(3) 0.4699(3) 0.0771(2) 0.0957(14) Uani 1 1 d . U . . .
O5 O 1.1746(4) 0.5186(5) 0.1924(5) 0.161(3) Uani 1 1 d . U . . .
O6 O 0.8954(6) 0.6701(5) 0.4425(4) 0.167(4) Uani 1 1 d . U . . .
O8 O 0.6029(3) 0.9679(3) 0.3297(2) 0.0923(14) Uani 1 1 d . U . . .
O9 O 0.6719(3) 0.9356(3) 0.0409(2) 0.0839(13) Uani 1 1 d . U . . .
O10 O 0.8683(5) 0.7153(5) 0.0262(4) 0.172(3) Uani 1 1 d . U . . .
O11 O 0.7528(3) 0.7658(3) 0.1280(2) 0.1000(15) Uani 1 1 d . U . . .
O12 O 0.3932(4) 0.7364(5) 0.6039(4) 0.145(3) Uani 1 1 d . U . . .
O13 O 0.4783(5) 0.8051(6) 0.6563(5) 0.194(3) Uani 1 1 d . U . . .
C1 C 0.3439(5) 0.8337(5) 0.1009(3) 0.088(2) Uani 1 1 d . U . . .
H1A H 0.2723 0.8469 0.1348 0.106 Uiso 1 1 calc R U . . .
H1B H 0.3247 0.8524 0.0414 0.106 Uiso 1 1 calc R U . . .
C2 C 0.4103(4) 0.7313(5) 0.1218(3) 0.082(2) Uani 1 1 d . U . . .
C3 C 0.4175(4) 0.6833(5) 0.2035(3) 0.085(2) Uani 1 1 d . U . . .
H3 H 0.3760 0.7143 0.2460 0.102 Uiso 1 1 calc R U . . .
C4 C 0.4838(5) 0.5909(5) 0.2252(3) 0.087(2) Uani 1 1 d . U . . .
C5 C 0.5442(4) 0.5425(5) 0.1647(4) 0.0788(19) Uani 1 1 d . U . . .
C6 C 0.5348(5) 0.5909(5) 0.0823(3) 0.0804(19) Uani 1 1 d . U . . .
H6 H 0.5747 0.5597 0.0396 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4689(5) 0.6832(6) 0.0607(3) 0.085(2) Uani 1 1 d . U . . .
C8 C 0.6201(4) 0.4426(5) 0.1878(4) 0.085(2) Uani 1 1 d . U . . .
H8A H 0.6320 0.4145 0.1388 0.103 Uiso 1 1 calc R U . . .
H8B H 0.5821 0.4094 0.2327 0.103 Uiso 1 1 calc R U . . .
C9 C 0.7341(4) 0.4309(5) 0.2170(3) 0.0781(18) Uani 1 1 d . U . . .
C10 C 0.7573(5) 0.4067(4) 0.3007(4) 0.087(2) Uani 1 1 d . U . . .
H10 H 0.7020 0.3949 0.3411 0.105 Uiso 1 1 calc R U . . .
C11 C 0.8600(5) 0.3995(5) 0.3264(4) 0.095(2) Uani 1 1 d . U . . .
C12 C 0.9423(5) 0.4160(5) 0.2696(5) 0.103(3) Uani 1 1 d . U . . .
C13 C 0.9200(4) 0.4390(5) 0.1861(4) 0.095(2) Uani 1 1 d . U . . .
H13 H 0.9763 0.4494 0.1460 0.114 Uiso 1 1 calc R U . . .
C14 C 0.8167(4) 0.4473(5) 0.1592(4) 0.0837(19) Uani 1 1 d . U . . .
C15 C 1.0539(5) 0.4127(5) 0.2967(5) 0.129(3) Uani 1 1 d . U . . .
H15A H 1.1145 0.3906 0.2551 0.155 Uiso 1 1 calc R U . . .
H15B H 1.0735 0.3686 0.3508 0.155 Uiso 1 1 calc R U . . .
C16 C 1.0475(6) 0.5086(7) 0.3055(6) 0.127(4) Uani 1 1 d . U . . .
C17 C 1.1081(6) 0.5557(8) 0.2571(8) 0.153(4) Uani 1 1 d . U . . .
C18 C 1.0987(5) 0.6421(6) 0.2682(6) 0.143(4) Uani 1 1 d . U . . .
H18 H 1.1410 0.6755 0.2329 0.171 Uiso 1 1 calc R U . . .
C19 C 1.0275(8) 0.6786(8) 0.3309(8) 0.147(5) Uani 1 1 d . U . . .
C20 C 0.9665(8) 0.6330(8) 0.3799(6) 0.133(4) Uani 1 1 d . U . . .
C21 C 0.9755(5) 0.5436(6) 0.3714(5) 0.124(3) Uani 1 1 d . U . . .
H21 H 0.9352 0.5094 0.4082 0.149 Uiso 1 1 calc R U . . .
C22 C 1.0110(6) 0.7763(5) 0.3400(5) 0.136(3) Uani 1 1 d . U . . .
H22A H 1.0021 0.7784 0.3999 0.164 Uiso 1 1 calc R U . . .
H22B H 1.0787 0.7913 0.3168 0.164 Uiso 1 1 calc R U . . .
C23 C 0.9074(6) 0.8473(6) 0.2947(5) 0.113(3) Uani 1 1 d . U . . .
C24 C 0.9151(6) 0.8848(6) 0.2098(5) 0.120(3) Uani 1 1 d D U . . .
C25 C 0.8208(5) 0.9472(6) 0.1684(4) 0.112(3) Uani 1 1 d . U . . .
H25 H 0.8279 0.9728 0.1107 0.135 Uiso 1 1 calc R U . . .
C26 C 0.7161(5) 0.9736(5) 0.2087(4) 0.0816(18) Uani 1 1 d . U . . .
C27 C 0.7081(5) 0.9366(4) 0.2931(4) 0.0814(18) Uani 1 1 d . U . . .
C28 C 0.8034(6) 0.8753(5) 0.3361(4) 0.095(2) Uani 1 1 d . U . . .
H28 H 0.7970 0.8523 0.3944 0.114 Uiso 1 1 calc R U . . .
C29 C 0.6113(5) 1.0390(5) 0.1617(3) 0.0849(19) Uani 1 1 d . U . . .
H29A H 0.5655 1.0849 0.1949 0.102 Uiso 1 1 calc R U . . .
H29B H 0.6341 1.0725 0.1081 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5406(5) 0.9876(4) 0.1451(3) 0.0750(17) Uani 1 1 d . U . . .
C31 C 0.4424(5) 0.9894(5) 0.1908(3) 0.0808(19) Uani 1 1 d . U . . .
H31 H 0.4194 1.0245 0.2328 0.097 Uiso 1 1 calc R U . . .
C32 C 0.3747(5) 0.9424(5) 0.1785(3) 0.0781(19) Uani 1 1 d . U . . .
C33 C 0.4089(4) 0.8902(5) 0.1172(3) 0.0783(19) Uani 1 1 d . U . . .
C34 C 0.5089(4) 0.8862(4) 0.0706(3) 0.0757(18) Uani 1 1 d . U . . .
H34 H 0.5331 0.8507 0.0289 0.091 Uiso 1 1 calc R U . . .
C35 C 0.5729(5) 0.9342(5) 0.0851(3) 0.0764(18) Uani 1 1 d . U . . .
C36 C 0.7312(5) 0.8659(5) -0.0043(3) 0.092(2) Uani 1 1 d . U . . .
H36A H 0.7872 0.8856 -0.0434 0.110 Uiso 1 1 calc R U . . .
H36B H 0.6773 0.8587 -0.0378 0.110 Uiso 1 1 calc R U . . .
C37 C 0.7913(5) 0.7746(6) 0.0512(4) 0.101(2) Uani 1 1 d . U . . .
C38 C 0.7959(6) 0.6797(6) 0.1868(4) 0.119(3) Uani 1 1 d . U . . .
H38A H 0.8686 0.6733 0.2074 0.142 Uiso 1 1 calc R U . . .
H38B H 0.8091 0.6279 0.1595 0.142 Uiso 1 1 calc R U . . .
C39 C 0.7145(6) 0.6773(6) 0.2561(4) 0.128(3) Uani 1 1 d . U . . .
H39A H 0.7097 0.7231 0.2877 0.191 Uiso 1 1 calc R U . . .
H39B H 0.7385 0.6158 0.2927 0.191 Uiso 1 1 calc R U . . .
H39C H 0.6402 0.6913 0.2347 0.191 Uiso 1 1 calc R U . . .
C40 C 0.5328(5) 0.6908(5) -0.0829(4) 0.109(3) Uani 1 1 d . U . . .
H40A H 0.6112 0.6718 -0.0673 0.164 Uiso 1 1 calc R U . . .
H40B H 0.5209 0.7350 -0.1366 0.164 Uiso 1 1 calc R U . . .
H40C H 0.5173 0.6367 -0.0877 0.164 Uiso 1 1 calc R U . . .
C41 C 0.4322(7) 0.5865(7) 0.3694(4) 0.175(5) Uani 1 1 d . U . . .
H41A H 0.4622 0.6332 0.3740 0.262 Uiso 1 1 calc R U . . .
H41B H 0.4388 0.5420 0.4227 0.262 Uiso 1 1 calc R U . . .
H41C H 0.3526 0.6163 0.3551 0.262 Uiso 1 1 calc R U . . .
C42 C 0.7977(7) 0.3729(5) 0.4702(4) 0.133(3) Uani 1 1 d . U . . .
H42A H 0.7360 0.4327 0.4596 0.199 Uiso 1 1 calc R U . . .
H42B H 0.8256 0.3606 0.5261 0.199 Uiso 1 1 calc R U . . .
H42C H 0.7700 0.3244 0.4666 0.199 Uiso 1 1 calc R U . . .
C43 C 0.8700(6) 0.4935(7) 0.0160(4) 0.145(4) Uani 1 1 d . U . . .
H43A H 0.8873 0.5434 0.0291 0.217 Uiso 1 1 calc R U . . .
H43B H 0.8381 0.5138 -0.0394 0.217 Uiso 1 1 calc R U . . .
H43C H 0.9393 0.4395 0.0167 0.217 Uiso 1 1 calc R U . . .
C44 C 1.2442(7) 0.5646(8) 0.1446(8) 0.219(7) Uani 1 1 d . U . . .
H44A H 1.1972 0.6268 0.1172 0.329 Uiso 1 1 calc R U . . .
H44B H 1.2875 0.5305 0.1023 0.329 Uiso 1 1 calc R U . . .
H44C H 1.2962 0.5686 0.1812 0.329 Uiso 1 1 calc R U . . .
C45 C 0.8219(11) 0.6317(8) 0.4872(6) 0.194(8) Uani 1 1 d . U . . .
H45A H 0.7707 0.6287 0.4494 0.291 Uiso 1 1 calc R U . . .
H45B H 0.7780 0.6692 0.5270 0.291 Uiso 1 1 calc R U . . .
H45C H 0.8639 0.5694 0.5176 0.291 Uiso 1 1 calc R U . . .
C47 C 0.5788(6) 0.9194(5) 0.4087(4) 0.109(2) Uani 1 1 d . U . . .
H47A H 0.6014 0.8540 0.4080 0.164 Uiso 1 1 calc R U . . .
H47B H 0.4977 0.9442 0.4221 0.164 Uiso 1 1 calc R U . . .
H47C H 0.6207 0.9262 0.4510 0.164 Uiso 1 1 calc R U . . .
C48 C 0.2751(4) 0.9446(4) 0.2340(3) 0.0751(17) Uani 1 1 d . U . . .
C49 C 0.1631(5) 0.9744(5) 0.2184(4) 0.095(2) Uani 1 1 d . U . . .
H49 H 0.1347 0.9985 0.1638 0.114 Uiso 1 1 calc R U . . .
C50 C 0.0932(5) 0.9661(4) 0.2910(4) 0.0827(19) Uani 1 1 d . U . . .
H50 H 0.0135 0.9840 0.2902 0.099 Uiso 1 1 calc R U . . .
C51 C 0.1525(4) 0.9298(4) 0.3622(3) 0.0644(15) Uani 1 1 d . U . . .
C52 C 0.1071(4) 0.9130(3) 0.4466(3) 0.0607(14) Uani 1 1 d . U . . .
H52 H 0.0277 0.9286 0.4544 0.073 Uiso 1 1 calc R U . . .
C53 C 0.1689(4) 0.8773(4) 0.5138(3) 0.0600(14) Uani 1 1 d . U . . .
H53 H 0.2479 0.8648 0.5063 0.072 Uiso 1 1 calc R U . . .
C54 C 0.1237(4) 0.8557(4) 0.5990(3) 0.0620(14) Uani 1 1 d . U . . .
C55 C 0.0236(4) 0.8417(4) 0.6137(3) 0.0605(14) Uani 1 1 d . U . . .
H55 H -0.0161 0.8454 0.5672 0.073 Uiso 1 1 calc R U . . .
C56 C -0.0240(4) 0.8218(4) 0.6942(3) 0.0634(15) Uani 1 1 d . U . . .
C57 C 0.0472(4) 0.8046(4) 0.7633(3) 0.0705(16) Uani 1 1 d . U . . .
C58 C 0.0177(5) 0.7764(5) 0.8472(3) 0.0841(19) Uani 1 1 d . U . . .
H58 H -0.0527 0.7679 0.8605 0.101 Uiso 1 1 calc R U . . .
C59 C 0.0866(5) 0.7605(5) 0.9106(4) 0.097(2) Uani 1 1 d . U . . .
H59 H 0.0640 0.7412 0.9668 0.117 Uiso 1 1 calc R U . . .
C60 C 0.1895(5) 0.7728(6) 0.8926(4) 0.106(2) Uani 1 1 d . U . . .
H60 H 0.2373 0.7622 0.9365 0.127 Uiso 1 1 calc R U . . .
C61 C 0.2222(5) 0.7998(5) 0.8122(4) 0.096(2) Uani 1 1 d . U . . .
H61 H 0.2936 0.8068 0.8004 0.115 Uiso 1 1 calc R U . . .
C62 C 0.1521(4) 0.8178(4) 0.7463(3) 0.0744(17) Uani 1 1 d . U . . .
C63 C -0.1331(5) 0.8210(4) 0.7011(3) 0.0726(16) Uani 1 1 d . U . . .
C64 C -0.1939(5) 0.8483(6) 0.6269(4) 0.096(2) Uani 1 1 d . U . . .
C65 C -0.1963(5) 0.7962(5) 0.7737(4) 0.0832(19) Uani 1 1 d . U . . .
C66 C 0.2851(5) 0.8760(5) 0.6477(4) 0.102(2) Uani 1 1 d . U . . .
H66A H 0.2945 0.8996 0.6953 0.123 Uiso 1 1 calc R U . . .
H66B H 0.2736 0.9264 0.5974 0.123 Uiso 1 1 calc R U . . .
C67 C 0.3904(7) 0.7972(8) 0.6347(5) 0.123(3) Uani 1 1 d . U . . .
C68 C 0.5892(8) 0.7414(10) 0.6302(9) 0.228(6) Uani 1 1 d . U . . .
H68A H 0.5823 0.7262 0.5770 0.274 Uiso 1 1 calc R U . . .
H68B H 0.6464 0.7711 0.6216 0.274 Uiso 1 1 calc R U . . .
C69 C 0.6234(8) 0.6588(10) 0.6944(6) 0.225(7) Uani 1 1 d . U . . .
H69A H 0.6232 0.6749 0.7479 0.337 Uiso 1 1 calc R U . . .
H69B H 0.6997 0.6189 0.6806 0.337 Uiso 1 1 calc R U . . .
H69C H 0.5708 0.6262 0.6984 0.337 Uiso 1 1 calc R U . . .
O7 O 1.0203(9) 0.8277(8) 0.1908(6) 0.091(3) Uani 0.5 1 d D U P A 1
C46 C 1.0343(11) 0.8394(12) 0.1020(7) 0.099(3) Uani 0.5 1 d D U P A 1
H46A H 1.0103 0.9053 0.0762 0.149 Uiso 0.5 1 calc R U P A 1
H46B H 0.9882 0.8119 0.0822 0.149 Uiso 0.5 1 calc R U P A 1
H46C H 1.1139 0.8091 0.0869 0.149 Uiso 0.5 1 calc R U P A 1
O7' O 1.0203(9) 0.8797(8) 0.1550(6) 0.089(3) Uani 0.5 1 d D U P A 2
C46' C 1.0234(11) 0.9219(11) 0.0698(7) 0.097(4) Uani 0.5 1 d D U P A 2
H46D H 0.9750 0.9056 0.0395 0.146 Uiso 0.5 1 calc R U P A 2
H46E H 1.1011 0.9004 0.0472 0.146 Uiso 0.5 1 calc R U P A 2
H46F H 0.9962 0.9889 0.0636 0.146 Uiso 0.5 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 C51 1.725(5) . ?
S1 C48 1.725(5) . ?
N1 C54 1.370(6) . ?
N1 C62 1.399(6) . ?
N1 C66 1.470(6) . ?
N2 C64 1.151(7) . ?
N3 C65 1.148(6) . ?
O1 C7 1.381(6) . ?
O1 C40 1.422(7) . ?
O2 C4 1.381(6) . ?
O2 C41 1.418(8) . ?
O3 C11 1.387(7) . ?
O3 C42 1.420(9) . ?
O4 C14 1.370(6) . ?
O4 C43 1.435(6) . ?
O5 C17 1.388(10) . ?
O5 C44 1.410(12) . ?
O6 C45 1.357(14) . ?
O6 C20 1.384(10) . ?
O8 C27 1.366(6) . ?
O8 C47 1.411(7) . ?
O9 C35 1.384(6) . ?
O9 C36 1.419(7) . ?
O10 C37 1.198(8) . ?
O11 C37 1.298(7) . ?
O11 C38 1.437(7) . ?
O12 C67 1.191(10) . ?
O13 C67 1.277(9) . ?
O13 C68 1.490(12) . ?
C1 C2 1.513(9) . ?
C1 C33 1.521(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.377(7) . ?
C2 C7 1.393(9) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C6 1.388(7) . ?
C5 C8 1.511(8) . ?
C6 C7 1.384(9) . ?
C6 H6 0.9500 . ?
C8 C9 1.522(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.383(7) . ?
C9 C14 1.388(7) . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(9) . ?
C12 C13 1.376(9) . ?
C12 C15 1.525(8) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.547(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.340(14) . ?
C16 C21 1.420(10) . ?
C17 C18 1.399(12) . ?
C18 C19 1.382(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.332(14) . ?
C19 C22 1.541(12) . ?
C20 C21 1.433(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.522(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.384(9) . ?
C23 C24 1.393(11) . ?
C24 O7 1.364(12) . ?
C24 C25 1.377(10) . ?
C24 O7' 1.512(11) . ?
C25 C26 1.380(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(8) . ?
C26 C29 1.520(7) . ?
C27 C28 1.392(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.514(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.375(7) . ?
C30 C35 1.392(8) . ?
C31 C32 1.400(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(8) . ?
C32 C48 1.467(7) . ?
C33 C34 1.396(7) . ?
C34 C35 1.384(8) . ?
C34 H34 0.9500 . ?
C36 C37 1.502(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C39 1.452(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.366(7) . ?
C49 C50 1.415(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.444(7) . ?
C52 C53 1.326(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.465(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(6) . ?
C55 C56 1.408(6) . ?
C55 H55 0.9500 . ?
C56 C63 1.389(7) . ?
C56 C57 1.458(7) . ?
C57 C58 1.401(7) . ?
C57 C62 1.416(7) . ?
C58 C59 1.368(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.359(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.402(7) . ?
C61 H61 0.9500 . ?
C63 C65 1.421(8) . ?
C63 C64 1.422(8) . ?
C66 C67 1.498(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 C69 1.438(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O7 C46 1.432(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O7' C46' 1.408(12) . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 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
C51 S1 C48 92.6(3) . . ?
C54 N1 C62 120.5(4) . . ?
C54 N1 C66 119.8(5) . . ?
C62 N1 C66 119.8(5) . . ?
C7 O1 C40 118.1(5) . . ?
C4 O2 C41 116.9(6) . . ?
C11 O3 C42 117.5(5) . . ?
C14 O4 C43 117.3(5) . . ?
C17 O5 C44 118.0(8) . . ?
C45 O6 C20 122.2(10) . . ?
C27 O8 C47 119.4(5) . . ?
C35 O9 C36 119.6(5) . . ?
C37 O11 C38 120.7(6) . . ?
C67 O13 C68 116.4(9) . . ?
C2 C1 C33 112.3(5) . . ?
C2 C1 H1A 109.1 . . ?
C33 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C33 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C7 117.9(7) . . ?
C3 C2 C1 120.2(6) . . ?
C7 C2 C1 121.9(5) . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O2 C4 C3 123.6(6) . . ?
O2 C4 C5 115.3(6) . . ?
C3 C4 C5 121.1(5) . . ?
C6 C5 C4 117.1(6) . . ?
C6 C5 C8 121.3(6) . . ?
C4 C5 C8 121.5(5) . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 C6 122.7(6) . . ?
O1 C7 C2 116.7(7) . . ?
C6 C7 C2 120.5(5) . . ?
C5 C8 C9 112.6(5) . . ?
C5 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 118.4(5) . . ?
C10 C9 C8 121.5(5) . . ?
C14 C9 C8 120.1(5) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 O3 116.4(6) . . ?
C10 C11 O3 122.4(7) . . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 C15 119.9(7) . . ?
C11 C12 C15 122.0(6) . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
O4 C14 C9 115.8(5) . . ?
O4 C14 C13 124.1(5) . . ?
C9 C14 C13 120.0(6) . . ?
C12 C15 C16 111.6(5) . . ?
C12 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C12 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 120.7(9) . . ?
C17 C16 C15 123.5(8) . . ?
C21 C16 C15 115.7(10) . . ?
C16 C17 O5 117.7(9) . . ?
C16 C17 C18 120.8(9) . . ?
O5 C17 C18 121.4(11) . . ?
C19 C18 C17 119.6(11) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.6(11) . . ?
C20 C19 C22 119.3(10) . . ?
C18 C19 C22 119.9(12) . . ?
C19 C20 O6 120.2(11) . . ?
C19 C20 C21 121.4(9) . . ?
O6 C20 C21 118.4(11) . . ?
C16 C21 C20 116.8(10) . . ?
C16 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
C23 C22 C19 110.9(6) . . ?
C23 C22 H22A 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 118.4(6) . . ?
C28 C23 C22 121.1(8) . . ?
C24 C23 C22 120.5(7) . . ?
O7 C24 C25 138.1(8) . . ?
O7 C24 C23 99.7(8) . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 O7' 110.4(8) . . ?
C23 C24 O7' 128.3(7) . . ?
C24 C25 C26 121.6(7) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 118.2(6) . . ?
C25 C26 C29 121.3(6) . . ?
C27 C26 C29 120.5(5) . . ?
O8 C27 C26 115.1(5) . . ?
O8 C27 C28 124.1(6) . . ?
C26 C27 C28 120.7(6) . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C26 111.3(5) . . ?
C30 C29 H29A 109.4 . . ?
C26 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C26 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 116.7(6) . . ?
C31 C30 C29 121.1(6) . . ?
C35 C30 C29 122.1(5) . . ?
C30 C31 C32 123.4(6) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 C48 122.6(6) . . ?
C31 C32 C48 118.9(6) . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 C1 122.6(5) . . ?
C34 C33 C1 117.9(6) . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
O9 C35 C34 123.9(6) . . ?
O9 C35 C30 114.0(6) . . ?
C34 C35 C30 122.1(5) . . ?
O9 C36 C37 112.9(5) . . ?
O9 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
O9 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O10 C37 O11 123.2(8) . . ?
O10 C37 C36 122.5(6) . . ?
O11 C37 C36 114.3(6) . . ?
O11 C38 C39 109.1(6) . . ?
O11 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O11 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 H43A 109.5 . . ?
O4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O6 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C32 131.8(5) . . ?
C49 C48 S1 110.1(4) . . ?
C32 C48 S1 118.1(4) . . ?
C48 C49 C50 113.8(5) . . ?
C48 C49 H49 123.1 . . ?
C50 C49 H49 123.1 . . ?
C51 C50 C49 112.8(5) . . ?
C51 C50 H50 123.6 . . ?
C49 C50 H50 123.6 . . ?
C50 C51 C52 126.9(5) . . ?
C50 C51 S1 110.8(4) . . ?
C52 C51 S1 122.3(4) . . ?
C53 C52 C51 124.4(5) . . ?
C53 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
C52 C53 C54 124.4(5) . . ?
C52 C53 H53 117.8 . . ?
C54 C53 H53 117.8 . . ?
C55 C54 N1 120.3(5) . . ?
C55 C54 C53 121.2(5) . . ?
N1 C54 C53 118.5(5) . . ?
C54 C55 C56 123.3(5) . . ?
C54 C55 H55 118.4 . . ?
C56 C55 H55 118.4 . . ?
C63 C56 C55 118.0(5) . . ?
C63 C56 C57 126.0(5) . . ?
C55 C56 C57 116.0(4) . . ?
C58 C57 C62 116.9(5) . . ?
C58 C57 C56 123.9(5) . . ?
C62 C57 C56 119.2(5) . . ?
C59 C58 C57 122.4(5) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 119.7(6) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 120.1(6) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 121.1(6) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
N1 C62 C61 120.4(5) . . ?
N1 C62 C57 119.9(5) . . ?
C61 C62 C57 119.7(5) . . ?
C56 C63 C65 129.0(5) . . ?
C56 C63 C64 118.1(5) . . ?
C65 C63 C64 112.9(5) . . ?
N2 C64 C63 176.8(9) . . ?
N3 C65 C63 175.0(6) . . ?
N1 C66 C67 112.2(6) . . ?
N1 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
N1 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
O12 C67 O13 123.5(10) . . ?
O12 C67 C66 124.3(7) . . ?
O13 C67 C66 112.2(9) . . ?
C69 C68 O13 108.7(10) . . ?
C69 C68 H68A 109.9 . . ?
O13 C68 H68A 109.9 . . ?
C69 C68 H68B 109.9 . . ?
O13 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C24 O7 C46 108.7(9) . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46' O7' C24 126.0(9) . . ?
O7' C46' H46D 109.5 . . ?
O7' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
O7' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 C1 C2 C3 78.7(6) . . . . ?
C33 C1 C2 C7 -99.0(6) . . . . ?
C7 C2 C3 C4 2.2(8) . . . . ?
C1 C2 C3 C4 -175.6(6) . . . . ?
C41 O2 C4 C3 0.7(9) . . . . ?
C41 O2 C4 C5 -178.6(6) . . . . ?
C2 C3 C4 O2 179.5(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
O2 C4 C5 C6 179.3(5) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
O2 C4 C5 C8 -2.9(8) . . . . ?
C3 C4 C5 C8 177.8(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C8 C5 C6 C7 -177.5(5) . . . . ?
C40 O1 C7 C6 -10.3(8) . . . . ?
C40 O1 C7 C2 168.8(5) . . . . ?
C5 C6 C7 O1 179.7(5) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C3 C2 C7 O1 179.0(5) . . . . ?
C1 C2 C7 O1 -3.3(8) . . . . ?
C3 C2 C7 C6 -1.9(8) . . . . ?
C1 C2 C7 C6 175.8(5) . . . . ?
C6 C5 C8 C9 97.9(6) . . . . ?
C4 C5 C8 C9 -79.9(6) . . . . ?
C5 C8 C9 C10 100.7(7) . . . . ?
C5 C8 C9 C14 -77.3(7) . . . . ?
C14 C9 C10 C11 0.4(10) . . . . ?
C8 C9 C10 C11 -177.7(6) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C9 C10 C11 O3 -179.0(6) . . . . ?
C42 O3 C11 C12 169.0(6) . . . . ?
C42 O3 C11 C10 -12.1(10) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
O3 C11 C12 C13 178.3(6) . . . . ?
C10 C11 C12 C15 177.1(6) . . . . ?
O3 C11 C12 C15 -3.9(10) . . . . ?
C11 C12 C13 C14 1.2(11) . . . . ?
C15 C12 C13 C14 -176.6(6) . . . . ?
C43 O4 C14 C9 175.8(6) . . . . ?
C43 O4 C14 C13 -5.2(10) . . . . ?
C10 C9 C14 O4 179.2(6) . . . . ?
C8 C9 C14 O4 -2.7(9) . . . . ?
C10 C9 C14 C13 0.2(10) . . . . ?
C8 C9 C14 C13 178.3(6) . . . . ?
C12 C13 C14 O4 -180.0(6) . . . . ?
C12 C13 C14 C9 -1.0(11) . . . . ?
C13 C12 C15 C16 86.3(9) . . . . ?
C11 C12 C15 C16 -91.4(10) . . . . ?
C12 C15 C16 C17 -114.9(9) . . . . ?
C12 C15 C16 C21 67.6(9) . . . . ?
C21 C16 C17 O5 -178.4(6) . . . . ?
C15 C16 C17 O5 4.2(13) . . . . ?
C21 C16 C17 C18 -2.5(13) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C44 O5 C17 C16 -175.9(9) . . . . ?
C44 O5 C17 C18 8.2(12) . . . . ?
C16 C17 C18 C19 1.2(13) . . . . ?
O5 C17 C18 C19 176.9(7) . . . . ?
C17 C18 C19 C20 -1.1(14) . . . . ?
C17 C18 C19 C22 -176.2(7) . . . . ?
C18 C19 C20 O6 -180.0(6) . . . . ?
C22 C19 C20 O6 -4.9(14) . . . . ?
C18 C19 C20 C21 2.3(15) . . . . ?
C22 C19 C20 C21 177.4(5) . . . . ?
C45 O6 C20 C19 171.9(10) . . . . ?
C45 O6 C20 C21 -10.2(13) . . . . ?
C17 C16 C21 C20 3.5(11) . . . . ?
C15 C16 C21 C20 -178.9(6) . . . . ?
C19 C20 C21 C16 -3.4(12) . . . . ?
O6 C20 C21 C16 178.8(6) . . . . ?
C20 C19 C22 C23 -80.5(12) . . . . ?
C18 C19 C22 C23 94.7(9) . . . . ?
C19 C22 C23 C28 94.0(10) . . . . ?
C19 C22 C23 C24 -85.1(11) . . . . ?
C28 C23 C24 O7 -168.4(8) . . . . ?
C22 C23 C24 O7 10.7(10) . . . . ?
C28 C23 C24 C25 -0.8(12) . . . . ?
C22 C23 C24 C25 178.3(7) . . . . ?
C28 C23 C24 O7' 167.4(9) . . . . ?
C22 C23 C24 O7' -13.5(13) . . . . ?
O7 C24 C25 C26 160.5(11) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
O7' C24 C25 C26 -171.1(8) . . . . ?
C24 C25 C26 C27 1.1(11) . . . . ?
C24 C25 C26 C29 -177.0(7) . . . . ?
C47 O8 C27 C26 164.4(6) . . . . ?
C47 O8 C27 C28 -18.3(10) . . . . ?
C25 C26 C27 O8 177.9(6) . . . . ?
C29 C26 C27 O8 -3.9(9) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C29 C26 C27 C28 178.7(6) . . . . ?
C24 C23 C28 C27 2.4(11) . . . . ?
C22 C23 C28 C27 -176.7(6) . . . . ?
O8 C27 C28 C23 -179.5(6) . . . . ?
C26 C27 C28 C23 -2.4(10) . . . . ?
C25 C26 C29 C30 102.4(7) . . . . ?
C27 C26 C29 C30 -75.7(7) . . . . ?
C26 C29 C30 C31 104.2(6) . . . . ?
C26 C29 C30 C35 -73.8(7) . . . . ?
C35 C30 C31 C32 -1.2(8) . . . . ?
C29 C30 C31 C32 -179.3(5) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C30 C31 C32 C48 176.5(5) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C48 C32 C33 C34 -175.5(5) . . . . ?
C31 C32 C33 C1 177.7(5) . . . . ?
C48 C32 C33 C1 1.9(8) . . . . ?
C2 C1 C33 C32 -114.1(6) . . . . ?
C2 C1 C33 C34 63.3(6) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C1 C33 C34 C35 -177.9(5) . . . . ?
C36 O9 C35 C34 -19.3(8) . . . . ?
C36 O9 C35 C30 162.2(5) . . . . ?
C33 C34 C35 O9 -178.7(5) . . . . ?
C33 C34 C35 C30 -0.4(8) . . . . ?
C31 C30 C35 O9 179.6(5) . . . . ?
C29 C30 C35 O9 -2.3(8) . . . . ?
C31 C30 C35 C34 1.1(8) . . . . ?
C29 C30 C35 C34 179.2(5) . . . . ?
C35 O9 C36 C37 -73.4(6) . . . . ?
C38 O11 C37 O10 -5.1(12) . . . . ?
C38 O11 C37 C36 175.1(6) . . . . ?
O9 C36 C37 O10 -159.5(7) . . . . ?
O9 C36 C37 O11 20.3(8) . . . . ?
C37 O11 C38 C39 -159.5(7) . . . . ?
C33 C32 C48 C49 -62.9(10) . . . . ?
C31 C32 C48 C49 121.4(8) . . . . ?
C33 C32 C48 S1 118.3(6) . . . . ?
C31 C32 C48 S1 -57.5(7) . . . . ?
C51 S1 C48 C49 -0.2(5) . . . . ?
C51 S1 C48 C32 178.9(6) . . . . ?
C32 C48 C49 C50 -178.7(7) . . . . ?
S1 C48 C49 C50 0.1(8) . . . . ?
C48 C49 C50 C51 0.0(9) . . . . ?
C49 C50 C51 C52 179.4(6) . . . . ?
C49 C50 C51 S1 -0.1(7) . . . . ?
C48 S1 C51 C50 0.2(5) . . . . ?
C48 S1 C51 C52 -179.4(5) . . . . ?
C50 C51 C52 C53 179.9(6) . . . . ?
S1 C51 C52 C53 -0.6(8) . . . . ?
C51 C52 C53 C54 -176.6(5) . . . . ?
C62 N1 C54 C55 7.2(8) . . . . ?
C66 N1 C54 C55 -172.1(6) . . . . ?
C62 N1 C54 C53 -172.2(5) . . . . ?
C66 N1 C54 C53 8.5(8) . . . . ?
C52 C53 C54 C55 22.3(8) . . . . ?
C52 C53 C54 N1 -158.3(5) . . . . ?
N1 C54 C55 C56 1.4(9) . . . . ?
C53 C54 C55 C56 -179.2(5) . . . . ?
C54 C55 C56 C63 171.6(6) . . . . ?
C54 C55 C56 C57 -8.0(8) . . . . ?
C63 C56 C57 C58 6.0(10) . . . . ?
C55 C56 C57 C58 -174.5(6) . . . . ?
C63 C56 C57 C62 -173.2(6) . . . . ?
C55 C56 C57 C62 6.4(8) . . . . ?
C62 C57 C58 C59 -0.9(10) . . . . ?
C56 C57 C58 C59 179.9(6) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C58 C59 C60 C61 -0.4(12) . . . . ?
C59 C60 C61 C62 1.4(12) . . . . ?
C54 N1 C62 C61 171.9(6) . . . . ?
C66 N1 C62 C61 -8.8(9) . . . . ?
C54 N1 C62 C57 -8.5(9) . . . . ?
C66 N1 C62 C57 170.8(6) . . . . ?
C60 C61 C62 N1 177.5(6) . . . . ?
C60 C61 C62 C57 -2.1(10) . . . . ?
C58 C57 C62 N1 -177.7(6) . . . . ?
C56 C57 C62 N1 1.5(9) . . . . ?
C58 C57 C62 C61 1.8(9) . . . . ?
C56 C57 C62 C61 -178.9(6) . . . . ?
C55 C56 C63 C65 174.5(6) . . . . ?
C57 C56 C63 C65 -6.0(11) . . . . ?
C55 C56 C63 C64 -5.6(9) . . . . ?
C57 C56 C63 C64 173.9(6) . . . . ?
C54 N1 C66 C67 -89.4(7) . . . . ?
C62 N1 C66 C67 91.3(7) . . . . ?
C68 O13 C67 O12 8.4(15) . . . . ?
C68 O13 C67 C66 -168.0(8) . . . . ?
N1 C66 C67 O12 32.3(12) . . . . ?
N1 C66 C67 O13 -151.4(7) . . . . ?
C67 O13 C68 C69 -89.8(13) . . . . ?
C25 C24 O7 C46 1.6(18) . . . . ?
C23 C24 O7 C46 165.5(10) . . . . ?
O7' C24 O7 C46 -47.8(12) . . . . ?
O7 C24 O7' C46' 139(2) . . . . ?
C25 C24 O7' C46' -8.3(16) . . . . ?
C23 C24 O7' C46' -177.5(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C68 H68B N2 0.99 2.51 3.470(13) 164.0 1_655
C53 H53 O12 0.95 2.56 3.182(8) 123.1 .
C47 H47C N2 0.98 2.52 3.442(9) 156.7 1_655
C21 H21 O3 0.95 2.46 3.212(12) 136.3 .
C6 H6 O4 0.95 2.65 3.110(7) 110.1 .
C68 H68B N2 0.99 2.51 3.470(13) 164.0 1_655
C53 H53 O12 0.95 2.56 3.182(8) 123.1 .
C47 H47C N2 0.98 2.52 3.442(9) 156.7 1_655
C21 H21 O3 0.95 2.46 3.212(12) 136.3 .
C6 H6 O4 0.95 2.65 3.110(7) 110.1 .
C6 H6 O4 0.95 2.65 3.110(7) 110.1 .
C21 H21 O3 0.95 2.46 3.212(12) 136.3 .
C43 H43A O10 0.98 2.66 3.587(11) 157.9 .
C47 H47C N2 0.98 2.52 3.442(9) 156.7 1_655
C53 H53 O12 0.95 2.56 3.182(8) 123.1 .
C68 H68B N2 0.99 2.51 3.470(13) 164.0 1_655

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4

