# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2044854'
loop_
_audit_author_name
_audit_author_address
'Hajime Iwamoto'
;Niigata University
Japan
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H75 N O14 S'
_chemical_formula_weight         1090.29

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                   9.927(2)
_cell_length_b                   14.803(3)
_cell_length_c                   19.257(4)
_cell_angle_alpha                86.172(3)
_cell_angle_beta                 89.944(3)
_cell_angle_gamma                88.535(3)
_cell_volume                     2822.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17027
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             13222
_reflns_number_gt                8840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0584P)²+1.3926P]
 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         13222
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.90586(5) 0.17747(4) 0.42821(3) 0.02508(12) Uani 1 1 d . . . . .
O1 O 0.50676(14) 0.28788(10) 0.61084(7) 0.0254(3) Uani 1 1 d . . . . .
O10 O 0.26545(14) 0.30730(9) 0.56676(7) 0.0240(3) Uani 1 1 d . . . . .
O9 O 0.04185(15) 0.40407(10) 0.62813(7) 0.0277(3) Uani 1 1 d . . . . .
O5 O -0.33654(16) -0.04517(10) 0.97783(8) 0.0313(4) Uani 1 1 d . . . . .
H5 H -0.4162 -0.0588 0.9879 0.047 Uiso 1 1 calc R U . . .
O14 O 0.70719(15) -0.24795(9) 0.20319(7) 0.0260(3) Uani 1 1 d . . . . .
O7 O -0.05405(16) 0.29113(10) 0.87041(8) 0.0302(4) Uani 1 1 d . . . . .
O6 O -0.42385(17) 0.09581(11) 0.97830(8) 0.0345(4) Uani 1 1 d . . . . .
O12 O 0.96860(15) 0.14110(10) 0.49123(8) 0.0308(4) Uani 1 1 d . . . . .
O8 O -0.11153(16) 0.41908(9) 0.75480(8) 0.0295(3) Uani 1 1 d . . . . .
O4 O 0.12780(16) -0.00962(10) 0.88662(8) 0.0291(3) Uani 1 1 d . . . . .
O11 O 0.92083(16) 0.27141(10) 0.40603(8) 0.0322(4) Uani 1 1 d . . . . .
O3 O 0.47631(16) -0.03366(11) 0.83250(8) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.59059(16) 0.13795(10) 0.70438(8) 0.0309(4) Uani 1 1 d . . . . .
C4 C 0.4406(2) 0.42029(13) 0.41554(11) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.3341(2) 0.38573(13) 0.45771(10) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.2440 0.3920 0.4412 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5743(2) 0.41049(13) 0.44032(11) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.0373(2) 0.14440(14) 0.88150(10) 0.0254(5) Uani 1 1 d . . . . .
H22 H 0.1191 0.1682 0.8634 0.031 Uiso 1 1 calc R U . . .
O13 O 1.56033(18) 0.27523(13) 0.21286(9) 0.0451(4) Uani 1 1 d . . . . .
C7 C 0.5988(2) 0.36570(13) 0.50678(11) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.6885 0.3583 0.5237 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3592(2) 0.34350(13) 0.52185(10) 0.0217(4) Uani 1 1 d . . . . .
C27 C -0.0437(2) 0.47868(15) 0.64153(12) 0.0303(5) Uani 1 1 d . . . . .
H27A H -0.1359 0.4679 0.6249 0.036 Uiso 1 1 calc R U . . .
H27B H -0.0108 0.5340 0.6160 0.036 Uiso 1 1 calc R U . . .
C48 C 0.8423(2) -0.19891(13) 0.29478(10) 0.0230(4) Uani 1 1 d . . . . .
C19 C -0.2001(2) 0.07614(14) 0.93759(10) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.96309(18) 0.11878(11) 0.36567(9) 0.0251(4) Uani 1 1 d . . . . .
C38 C 1.0870(2) 0.18113(14) 0.26100(11) 0.0257(5) Uani 1 1 d . . . . .
C34 C 0.7315(2) 0.16003(14) 0.43714(11) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.5451(2) 0.11077(14) 0.50818(12) 0.0302(5) Uani 1 1 d . . . . .
H32 H 0.5118 0.0849 0.5511 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6834(2) 0.12120(14) 0.49941(11) 0.0268(5) Uani 1 1 d . . . . .
H33 H 0.7441 0.1018 0.5358 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0924(2) 0.01760(14) 0.92674(10) 0.0255(5) Uani 1 1 d . . . . .
H18 H -0.0992 -0.0454 0.9386 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6431(2) 0.18796(16) 0.38353(12) 0.0317(5) Uani 1 1 d . . . . .
H35 H 0.6761 0.2151 0.3410 0.038 Uiso 1 1 calc R U . . .
C53 C 0.7790(2) -0.27922(14) 0.26532(11) 0.0259(5) Uani 1 1 d . . . . .
H53A H 0.8495 -0.3246 0.2543 0.031 Uiso 1 1 calc R U . . .
H53B H 0.7164 -0.3080 0.2996 0.031 Uiso 1 1 calc R U . . .
C20 C -0.1927(2) 0.16937(14) 0.92012(11) 0.0262(5) Uani 1 1 d . . . . .
H20 H -0.2671 0.2092 0.9276 0.031 Uiso 1 1 calc R U . . .
C23 C -0.3295(2) 0.04224(14) 0.96655(10) 0.0262(5) Uani 1 1 d . . . . .
C29 C 0.1283(2) 0.30626(14) 0.54415(11) 0.0242(4) Uani 1 1 d . . . . .
H29A H 0.0830 0.2551 0.5694 0.029 Uiso 1 1 calc R U . . .
H29B H 0.1265 0.2957 0.4939 0.029 Uiso 1 1 calc R U . . .
C21 C -0.0737(2) 0.20173(14) 0.89170(10) 0.0253(5) Uani 1 1 d . . . . .
C44 C 1.0295(2) 0.02964(13) 0.37887(11) 0.0253(4) Uani 1 1 d . . . . .
H44A H 1.0352 0.0158 0.4298 0.030 Uiso 1 1 calc R U . . .
H44B H 1.1227 0.0327 0.3607 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0381(2) -0.11054(14) 0.31359(11) 0.0254(4) Uani 1 1 d . . . . .
H46 H 1.1322 -0.1022 0.3082 0.030 Uiso 1 1 calc R U . . .
C47 C 0.9795(2) -0.18592(14) 0.28816(11) 0.0266(5) Uani 1 1 d . . . . .
H47 H 1.0342 -0.2290 0.2660 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5218(2) 0.49925(15) 0.31016(12) 0.0320(5) Uani 1 1 d . . . . .
H6 H 0.5043 0.5294 0.2659 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9603(2) -0.04718(13) 0.34684(10) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.4946(2) 0.33300(13) 0.54685(10) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.4175(2) 0.46529(14) 0.34947(11) 0.0277(5) Uani 1 1 d . . . . .
H5 H 0.3280 0.4721 0.3320 0.033 Uiso 1 1 calc R U . . .
C50 C 0.8224(2) -0.06067(14) 0.35382(11) 0.0250(4) Uani 1 1 d . . . . .
H50 H 0.7679 -0.0178 0.3763 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0266(2) 0.05225(14) 0.89807(10) 0.0246(4) Uani 1 1 d . . . . .
C12 C 0.6267(2) 0.22908(15) 0.71016(11) 0.0277(5) Uani 1 1 d . . . . .
H12A H 0.7134 0.2308 0.7353 0.033 Uiso 1 1 calc R U . . .
H12B H 0.5572 0.2606 0.7371 0.033 Uiso 1 1 calc R U . . .
C1 C 0.6541(2) 0.48981(15) 0.33484(12) 0.0335(5) Uani 1 1 d . . . . .
H1 H 0.7260 0.5141 0.3075 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6397(2) 0.27631(14) 0.63959(11) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.6812 0.3359 0.6431 0.031 Uiso 1 1 calc R U . . .
H11B H 0.6972 0.2397 0.6095 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5065(2) 0.17563(16) 0.39295(12) 0.0332(5) Uani 1 1 d . . . . .
H36 H 0.4462 0.1936 0.3560 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6802(2) 0.44585(14) 0.39809(12) 0.0290(5) Uani 1 1 d . . . . .
H2 H 0.7706 0.4388 0.4141 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7639(2) -0.13550(14) 0.32847(11) 0.0251(4) Uani 1 1 d . . . . .
H49 H 0.6698 -0.1439 0.3340 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9528(2) 0.15449(15) 0.29285(11) 0.0275(5) Uani 1 1 d . . . . .
H37A H 0.8909 0.2082 0.2902 0.033 Uiso 1 1 calc R U . . .
H37B H 0.9128 0.1080 0.2651 0.033 Uiso 1 1 calc R U . . .
C41 C 1.3301(2) 0.23404(15) 0.19727(11) 0.0293(5) Uani 1 1 d . . . . .
C24 C -0.1695(2) 0.35041(14) 0.86593(12) 0.0298(5) Uani 1 1 d . . . . .
H24A H -0.2008 0.3637 0.9131 0.036 Uiso 1 1 calc R U . . .
H24B H -0.2437 0.3221 0.8416 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3401(2) -0.05720(15) 0.84409(12) 0.0299(5) Uani 1 1 d . . . . .
H15A H 0.3351 -0.1001 0.8856 0.036 Uiso 1 1 calc R U . . .
H15B H 0.3071 -0.0882 0.8037 0.036 Uiso 1 1 calc R U . . .
C42 C 1.2789(2) 0.27835(15) 0.25369(12) 0.0329(5) Uani 1 1 d . . . . .
H42 H 1.3265 0.3272 0.2707 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0511(2) 0.39226(14) 0.55568(11) 0.0266(5) Uani 1 1 d . . . . .
H28A H 0.0973 0.4443 0.5321 0.032 Uiso 1 1 calc R U . . .
H28B H -0.0404 0.3897 0.5356 0.032 Uiso 1 1 calc R U . . .
C60 C 1.0177(3) -0.31435(17) -0.07140(13) 0.0359(5) Uani 1 1 d . . . . .
H60A H 1.0646 -0.3037 -0.0275 0.043 Uiso 1 1 calc R U . . .
H60B H 0.9846 -0.2549 -0.0920 0.043 Uiso 1 1 calc R U . . .
C39 C 1.1394(2) 0.13667(16) 0.20553(11) 0.0313(5) Uani 1 1 d . . . . .
H39 H 1.0922 0.0876 0.1886 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4553(2) 0.13765(14) 0.45513(12) 0.0299(5) Uani 1 1 d . . . . .
C43 C 1.1595(2) 0.25186(15) 0.28518(12) 0.0317(5) Uani 1 1 d . . . . .
H43 H 1.1267 0.2824 0.3239 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2496(2) 0.02454(14) 0.85483(11) 0.0273(5) Uani 1 1 d . . . . .
H16A H 0.2939 0.0659 0.8855 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2291 0.0581 0.8097 0.033 Uiso 1 1 calc R U . . .
C54 C 0.6700(2) -0.31981(14) 0.16279(11) 0.0285(5) Uani 1 1 d . . . . .
H54A H 0.6132 -0.3627 0.1907 0.034 Uiso 1 1 calc R U . . .
H54B H 0.7514 -0.3531 0.1476 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7908(3) -0.32925(17) -0.01034(13) 0.0360(5) Uani 1 1 d . . . . .
H58A H 0.7485 -0.2773 -0.0379 0.043 Uiso 1 1 calc R U . . .
H58B H 0.8350 -0.3054 0.0305 0.043 Uiso 1 1 calc R U . . .
C62 C 1.2381(3) -0.29432(17) -0.13762(13) 0.0392(6) Uani 1 1 d . . . . .
H62A H 1.2047 -0.2339 -0.1562 0.047 Uiso 1 1 calc R U . . .
H62B H 1.2882 -0.2862 -0.0941 0.047 Uiso 1 1 calc R U . . .
C40 C 1.2597(2) 0.16271(16) 0.17420(12) 0.0319(5) Uani 1 1 d . . . . .
H40 H 1.2939 0.1310 0.1364 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3061(2) 0.12687(16) 0.46481(14) 0.0373(6) Uani 1 1 d . . . . .
H30A H 0.2577 0.1620 0.4273 0.056 Uiso 1 1 calc R U . . .
H30B H 0.2789 0.1488 0.5098 0.056 Uiso 1 1 calc R U . . .
H30C H 0.2844 0.0628 0.4636 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5580(3) -0.34725(18) 0.04692(13) 0.0407(6) Uani 1 1 d . . . . .
H56A H 0.5047 -0.3152 0.0090 0.049 Uiso 1 1 calc R U . . .
H56B H 0.5006 -0.3944 0.0695 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5061(3) 0.00496(16) 0.76442(12) 0.0349(5) Uani 1 1 d . . . . .
H14A H 0.4233 0.0103 0.7357 0.042 Uiso 1 1 calc R U . . .
H14B H 0.5728 -0.0338 0.7413 0.042 Uiso 1 1 calc R U . . .
C61 C 1.1185(3) -0.35406(17) -0.12100(14) 0.0418(6) Uani 1 1 d . . . . .
H61A H 1.0717 -0.3648 -0.1650 0.050 Uiso 1 1 calc R U . . .
H61B H 1.1521 -0.4134 -0.1003 0.050 Uiso 1 1 calc R U . . .
C57 C 0.6810(3) -0.39352(17) 0.01522(13) 0.0388(6) Uani 1 1 d . . . . .
H57A H 0.7203 -0.4382 0.0505 0.047 Uiso 1 1 calc R U . . .
H57B H 0.6507 -0.4272 -0.0244 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0469(2) 0.49195(14) 0.71803(12) 0.0296(5) Uani 1 1 d . . . . .
H26A H 0.0464 0.4960 0.7355 0.035 Uiso 1 1 calc R U . . .
H26B H -0.0956 0.5495 0.7262 0.035 Uiso 1 1 calc R U . . .
C51 C 1.4583(2) 0.26552(17) 0.16208(12) 0.0363(6) Uani 1 1 d . . . . .
H51A H 1.4890 0.2209 0.1290 0.044 Uiso 1 1 calc R U . . .
H51B H 1.4410 0.3243 0.1356 0.044 Uiso 1 1 calc R U . . .
C25 C -0.1289(3) 0.43594(15) 0.82613(12) 0.0317(5) Uani 1 1 d . . . . .
H25A H -0.1992 0.4838 0.8307 0.038 Uiso 1 1 calc R U . . .
H25B H -0.0436 0.4572 0.8452 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5925(2) -0.27968(16) 0.10033(12) 0.0338(5) Uani 1 1 d . . . . .
H55A H 0.6462 -0.2310 0.0770 0.041 Uiso 1 1 calc R U . . .
H55B H 0.5077 -0.2515 0.1166 0.041 Uiso 1 1 calc R U . . .
C59 C 0.8977(3) -0.37301(17) -0.05455(14) 0.0419(6) Uani 1 1 d . . . . .
H59A H 0.9300 -0.4302 -0.0298 0.050 Uiso 1 1 calc R U . . .
H59B H 0.8559 -0.3886 -0.0987 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5620(3) 0.09682(17) 0.77258(12) 0.0392(6) Uani 1 1 d . . . . .
C52 C 1.6672(3) 0.33321(19) 0.18971(15) 0.0478(7) Uani 1 1 d . . . . .
H52A H 1.7201 0.3481 0.2308 0.057 Uiso 1 1 calc R U . . .
H52B H 1.6270 0.3905 0.1687 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O12 1.4309(16) . ?
S1 O11 1.4385(16) . ?
S1 N1 1.6252(18) . ?
S1 C34 1.763(2) . ?
O1 C8 1.366(2) . ?
O1 C11 1.433(2) . ?
O10 C9 1.365(2) . ?
O10 C29 1.431(2) . ?
O9 C27 1.413(3) . ?
O9 C28 1.420(3) . ?
O5 C23 1.301(2) . ?
O14 C54 1.416(2) . ?
O14 C53 1.437(2) . ?
O7 C21 1.378(2) . ?
O7 C24 1.425(3) . ?
O6 C23 1.242(3) . ?
O8 C26 1.418(2) . ?
O8 C25 1.422(3) . ?
O4 C17 1.369(3) . ?
O4 C16 1.442(3) . ?
O3 C15 1.419(3) . ?
O3 C14 1.428(3) . ?
O2 C12 1.416(3) . ?
O2 C13 1.441(3) . ?
C4 C3 1.412(3) . ?
C4 C5 1.412(3) . ?
C4 C10 1.418(3) . ?
C10 C9 1.367(3) . ?
C3 C2 1.418(3) . ?
C3 C7 1.420(3) . ?
C22 C17 1.387(3) . ?
C22 C21 1.395(3) . ?
O13 C51 1.425(3) . ?
O13 C52 1.434(3) . ?
C7 C8 1.369(3) . ?
C9 C8 1.429(3) . ?
C27 C26 1.499(3) . ?
C48 C47 1.385(3) . ?
C48 C49 1.397(3) . ?
C48 C53 1.503(3) . ?
C19 C18 1.384(3) . ?
C19 C20 1.402(3) . ?
C19 C23 1.485(3) . ?
N1 C44 1.467(3) . ?
N1 C37 1.468(3) . ?
C38 C39 1.386(3) . ?
C38 C43 1.391(3) . ?
C38 C37 1.517(3) . ?
C34 C33 1.385(3) . ?
C34 C35 1.390(3) . ?
C32 C31 1.387(3) . ?
C32 C33 1.394(3) . ?
C18 C17 1.399(3) . ?
C35 C36 1.383(3) . ?
C20 C21 1.384(3) . ?
C29 C28 1.498(3) . ?
C44 C45 1.510(3) . ?
C46 C45 1.389(3) . ?
C46 C47 1.389(3) . ?
C6 C5 1.369(3) . ?
C6 C1 1.397(3) . ?
C45 C50 1.393(3) . ?
C50 C49 1.382(3) . ?
C12 C11 1.493(3) . ?
C1 C2 1.364(3) . ?
C36 C31 1.390(3) . ?
C41 C40 1.379(3) . ?
C41 C42 1.395(3) . ?
C41 C51 1.511(3) . ?
C24 C25 1.500(3) . ?
C15 C16 1.514(3) . ?
C42 C43 1.384(3) . ?
C60 C59 1.514(3) . ?
C60 C61 1.517(4) . ?
C39 C40 1.389(3) . ?
C31 C30 1.504(3) . ?
C54 C55 1.508(3) . ?
C58 C59 1.519(3) . ?
C58 C57 1.525(3) . ?
C62 C52 1.506(4) 2_855 ?
C62 C61 1.520(3) . ?
C56 C55 1.527(3) . ?
C56 C57 1.531(4) . ?
C14 C13 1.500(3) . ?
C52 C62 1.506(4) 2_855 ?

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
O12 S1 O11 119.91(10) . . ?
O12 S1 N1 107.23(9) . . ?
O11 S1 N1 106.91(9) . . ?
O12 S1 C34 107.05(10) . . ?
O11 S1 C34 106.68(10) . . ?
N1 S1 C34 108.70(10) . . ?
C8 O1 C11 117.26(16) . . ?
C9 O10 C29 118.50(15) . . ?
C27 O9 C28 111.30(16) . . ?
C54 O14 C53 112.50(15) . . ?
C21 O7 C24 117.52(17) . . ?
C26 O8 C25 111.13(16) . . ?
C17 O4 C16 117.09(16) . . ?
C15 O3 C14 115.51(17) . . ?
C12 O2 C13 109.40(17) . . ?
C3 C4 C5 118.57(19) . . ?
C3 C4 C10 119.29(19) . . ?
C5 C4 C10 122.1(2) . . ?
C9 C10 C4 120.90(19) . . ?
C4 C3 C2 118.95(19) . . ?
C4 C3 C7 119.07(19) . . ?
C2 C3 C7 122.0(2) . . ?
C17 C22 C21 119.2(2) . . ?
C51 O13 C52 114.3(2) . . ?
C8 C7 C3 120.8(2) . . ?
O10 C9 C10 126.17(19) . . ?
O10 C9 C8 113.93(17) . . ?
C10 C9 C8 119.90(19) . . ?
O9 C27 C26 110.12(17) . . ?
C47 C48 C49 118.82(19) . . ?
C47 C48 C53 120.42(19) . . ?
C49 C48 C53 120.75(19) . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 C23 121.20(19) . . ?
C20 C19 C23 117.4(2) . . ?
C44 N1 C37 117.01(17) . . ?
C44 N1 S1 122.24(14) . . ?
C37 N1 S1 120.74(14) . . ?
C39 C38 C43 118.0(2) . . ?
C39 C38 C37 120.5(2) . . ?
C43 C38 C37 121.4(2) . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 S1 118.92(17) . . ?
C35 C34 S1 120.56(17) . . ?
C31 C32 C33 121.0(2) . . ?
C34 C33 C32 119.4(2) . . ?
C19 C18 C17 119.28(19) . . ?
C36 C35 C34 119.1(2) . . ?
O14 C53 C48 108.05(16) . . ?
C21 C20 C19 118.1(2) . . ?
O6 C23 O5 123.4(2) . . ?
O6 C23 C19 120.56(19) . . ?
O5 C23 C19 116.0(2) . . ?
O10 C29 C28 113.24(17) . . ?
O7 C21 C20 124.1(2) . . ?
O7 C21 C22 114.22(18) . . ?
C20 C21 C22 121.67(19) . . ?
N1 C44 C45 114.82(17) . . ?
C45 C46 C47 120.6(2) . . ?
C48 C47 C46 120.7(2) . . ?
C5 C6 C1 120.3(2) . . ?
C46 C45 C50 118.59(19) . . ?
C46 C45 C44 118.86(19) . . ?
C50 C45 C44 122.38(19) . . ?
O1 C8 C7 125.64(19) . . ?
O1 C8 C9 114.32(17) . . ?
C7 C8 C9 120.03(19) . . ?
C6 C5 C4 121.0(2) . . ?
C49 C50 C45 121.0(2) . . ?
O4 C17 C22 123.26(19) . . ?
O4 C17 C18 116.33(18) . . ?
C22 C17 C18 120.4(2) . . ?
O2 C12 C11 110.22(17) . . ?
C2 C1 C6 120.2(2) . . ?
O1 C11 C12 107.41(17) . . ?
C35 C36 C31 121.6(2) . . ?
C1 C2 C3 120.9(2) . . ?
C50 C49 C48 120.3(2) . . ?
N1 C37 C38 113.51(17) . . ?
C40 C41 C42 118.4(2) . . ?
C40 C41 C51 121.5(2) . . ?
C42 C41 C51 120.1(2) . . ?
O7 C24 C25 107.30(19) . . ?
O3 C15 C16 112.39(18) . . ?
C43 C42 C41 120.7(2) . . ?
O9 C28 C29 109.68(16) . . ?
C59 C60 C61 114.5(2) . . ?
C38 C39 C40 121.1(2) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C30 120.9(2) . . ?
C36 C31 C30 120.7(2) . . ?
C42 C43 C38 120.9(2) . . ?
O4 C16 C15 106.40(16) . . ?
O14 C54 C55 107.97(18) . . ?
C59 C58 C57 113.8(2) . . ?
C52 C62 C61 112.7(2) 2_855 . ?
C41 C40 C39 120.8(2) . . ?
C55 C56 C57 114.1(2) . . ?
O3 C14 C13 107.39(19) . . ?
C60 C61 C62 113.9(2) . . ?
C58 C57 C56 114.6(2) . . ?
O8 C26 C27 110.70(18) . . ?
O13 C51 C41 109.95(18) . . ?
O8 C25 C24 109.32(18) . . ?
C54 C55 C56 114.7(2) . . ?
C60 C59 C58 114.2(2) . . ?
O2 C13 C14 108.45(19) . . ?
O13 C52 C62 115.0(2) . 2_855 ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2044856'
loop_
_audit_author_name
_audit_author_address
'Hajime Iwamoto'
;Niigata University
Japan
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H146 N2 O28 S2'
_chemical_formula_weight         2032.42

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                   14.1096(6)
_cell_length_b                   38.0740(16)
_cell_length_c                   9.9404(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2830(10)
_cell_angle_gamma                90
_cell_volume                     5331.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32288
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13345
_reflns_number_gt                9434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0377P)²+1.4087P]
 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         13345
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_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
C56 C 0.86326(11) 0.16647(4) 0.63109(15) 0.0297(3) Uani 1 1 d . . . . .
H56A H 0.8154 0.1576 0.6917 0.036 Uiso 1 1 calc R U . . .
H56B H 0.9214 0.1721 0.6875 0.036 Uiso 1 1 calc R U . . .
C55 C 1.43120(12) -0.02620(4) -0.16306(19) 0.0396(4) Uani 1 1 d . . . . .
H55A H 1.4673 -0.0290 -0.0754 0.048 Uiso 1 1 calc R U . . .
H55B H 1.4498 -0.0034 -0.2016 0.048 Uiso 1 1 calc R U . . .
C1 C 0.13690(14) 0.14182(5) 0.16920(18) 0.0442(4) Uani 1 1 d . . . . .
H1 H 0.0982 0.1277 0.1096 0.053 Uiso 1 1 calc R U . . .
C2 C 0.20275(13) 0.12599(5) 0.26060(19) 0.0428(4) Uani 1 1 d . . . . .
H2 H 0.2096 0.1012 0.2614 0.051 Uiso 1 1 calc R U . . .
C3 C 0.25716(12) 0.14598(4) 0.34840(18) 0.0379(4) Uani 1 1 d . . . . .
H3 H 0.3012 0.1349 0.4106 0.046 Uiso 1 1 calc R U . . .
C4 C 0.24893(11) 0.18317(4) 0.34830(16) 0.0311(3) Uani 1 1 d . . . . .
C5 C 0.30430(10) 0.20446(4) 0.43832(16) 0.0303(3) Uani 1 1 d . . . . .
H5 H 0.3470 0.1937 0.5032 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29778(10) 0.24026(4) 0.43405(15) 0.0269(3) Uani 1 1 d . . . . .
C7 C 0.23150(10) 0.25666(4) 0.33902(15) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.17705(11) 0.23647(4) 0.25179(16) 0.0299(3) Uani 1 1 d . . . . .
H8 H 0.1336 0.2475 0.1885 0.036 Uiso 1 1 calc R U . . .
C9 C 0.18418(11) 0.19920(4) 0.25391(16) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.12780(12) 0.17778(5) 0.16500(17) 0.0379(4) Uani 1 1 d . . . . .
H10 H 0.0833 0.1883 0.1019 0.046 Uiso 1 1 calc R U . . .
C11 C 0.41199(10) 0.24655(4) 0.61643(15) 0.0289(3) Uani 1 1 d . . . . .
H11A H 0.4553 0.2297 0.5754 0.035 Uiso 1 1 calc R U . . .
H11B H 0.3737 0.2336 0.6806 0.035 Uiso 1 1 calc R U . . .
C12 C 0.46784(10) 0.27473(4) 0.68811(15) 0.0279(3) Uani 1 1 d . . . . .
H12A H 0.4281 0.2959 0.6974 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4899 0.2667 0.7793 0.033 Uiso 1 1 calc R U . . .
C13 C 0.60247(10) 0.31101(4) 0.66213(16) 0.0329(4) Uani 1 1 d . . . . .
H13A H 0.5972 0.3131 0.7607 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5805 0.3333 0.6192 0.039 Uiso 1 1 calc R U . . .
C14 C 0.70321(10) 0.30371(4) 0.63087(15) 0.0264(3) Uani 1 1 d . . . . .
H14A H 0.7242 0.2811 0.6718 0.032 Uiso 1 1 calc R U . . .
H14B H 0.7083 0.3020 0.5322 0.032 Uiso 1 1 calc R U . . .
C15 C 0.82088(10) 0.34727(4) 0.58986(15) 0.0277(3) Uani 1 1 d . . . . .
H15A H 0.8489 0.3288 0.5342 0.033 Uiso 1 1 calc R U . . .
H15B H 0.8733 0.3602 0.6383 0.033 Uiso 1 1 calc R U . . .
C16 C 0.76277(11) 0.37227(4) 0.50043(15) 0.0276(3) Uani 1 1 d . . . . .
H16A H 0.7170 0.3591 0.4403 0.033 Uiso 1 1 calc R U . . .
H16B H 0.7270 0.3887 0.5556 0.033 Uiso 1 1 calc R U . . .
C17 C 0.15085(11) 0.30888(4) 0.27067(16) 0.0316(3) Uani 1 1 d . . . . .
H17A H 0.0911 0.2973 0.2937 0.038 Uiso 1 1 calc R U . . .
H17B H 0.1575 0.3062 0.1726 0.038 Uiso 1 1 calc R U . . .
C18 C 0.14747(11) 0.34713(4) 0.30645(16) 0.0309(3) Uani 1 1 d . . . . .
H18A H 0.0807 0.3552 0.3018 0.037 Uiso 1 1 calc R U . . .
H18B H 0.1739 0.3505 0.4000 0.037 Uiso 1 1 calc R U . . .
C19 C 0.18458(11) 0.40396(4) 0.23563(17) 0.0320(3) Uani 1 1 d . . . . .
H19A H 0.1957 0.4101 0.3321 0.038 Uiso 1 1 calc R U . . .
H19B H 0.1180 0.4098 0.2078 0.038 Uiso 1 1 calc R U . . .
C20 C 0.25028(11) 0.42466(4) 0.15347(17) 0.0334(4) Uani 1 1 d . . . . .
H20A H 0.2479 0.4157 0.0598 0.040 Uiso 1 1 calc R U . . .
H20B H 0.2313 0.4497 0.1514 0.040 Uiso 1 1 calc R U . . .
C21 C 0.41325(11) 0.43882(4) 0.14283(16) 0.0328(3) Uani 1 1 d . . . . .
H21A H 0.3976 0.4641 0.1336 0.039 Uiso 1 1 calc R U . . .
H21B H 0.4179 0.4286 0.0518 0.039 Uiso 1 1 calc R U . . .
C22 C 0.50493(10) 0.43387(4) 0.22583(16) 0.0288(3) Uani 1 1 d . . . . .
H22A H 0.4998 0.4440 0.3168 0.035 Uiso 1 1 calc R U . . .
H22B H 0.5198 0.4086 0.2356 0.035 Uiso 1 1 calc R U . . .
C23 C 0.69700(11) 0.42025(4) 0.29901(15) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.6506 0.4077 0.3453 0.034 Uiso 1 1 calc R U . . .
C24 C 0.79332(11) 0.41476(4) 0.32982(14) 0.0269(3) Uani 1 1 d . . . . .
C25 C 0.86157(11) 0.43346(4) 0.26453(15) 0.0275(3) Uani 1 1 d . . . . .
H25 H 0.9272 0.4297 0.2865 0.033 Uiso 1 1 calc R U . . .
C26 C 0.83239(11) 0.45770(4) 0.16689(15) 0.0275(3) Uani 1 1 d . . . . .
C27 C 0.73706(11) 0.46342(4) 0.13297(15) 0.0304(3) Uani 1 1 d . . . . .
H27 H 0.7181 0.4801 0.0655 0.036 Uiso 1 1 calc R U . . .
C28 C 0.66966(11) 0.44453(4) 0.19887(15) 0.0297(3) Uani 1 1 d . . . . .
C29 C 0.90589(11) 0.47688(4) 0.09510(15) 0.0298(3) Uani 1 1 d . . . . .
C30 C 0.97953(11) 0.13027(4) 0.50553(15) 0.0287(3) Uani 1 1 d . . . . .
H30 H 1.0296 0.1433 0.5500 0.034 Uiso 1 1 calc R U . . .
C31 C 1.00104(11) 0.10454(4) 0.41309(15) 0.0293(3) Uani 1 1 d . . . . .
H31 H 1.0654 0.0998 0.3965 0.035 Uiso 1 1 calc R U . . .
C32 C 0.92922(11) 0.08574(4) 0.34480(15) 0.0282(3) Uani 1 1 d . . . . .
C33 C 0.83607(11) 0.09205(4) 0.37625(16) 0.0322(3) Uani 1 1 d . . . . .
H33 H 0.7861 0.0789 0.3322 0.039 Uiso 1 1 calc R U . . .
C34 C 0.81477(11) 0.11714(4) 0.47072(16) 0.0312(3) Uani 1 1 d . . . . .
H34 H 0.7507 0.1206 0.4924 0.037 Uiso 1 1 calc R U . . .
C35 C 0.88631(11) 0.13740(4) 0.53434(14) 0.0271(3) Uani 1 1 d . . . . .
C36 C 0.94862(11) 0.05962(4) 0.23596(17) 0.0338(4) Uani 1 1 d . . . . .
H36A H 0.9242 0.0363 0.2609 0.041 Uiso 1 1 calc R U . . .
H36B H 0.9148 0.0669 0.1505 0.041 Uiso 1 1 calc R U . . .
C37 C 0.65595(10) 0.18729(4) 0.58830(14) 0.0236(3) Uani 1 1 d . . . . .
C38 C 0.65177(10) 0.20239(4) 0.71552(14) 0.0246(3) Uani 1 1 d . . . . .
H38 H 0.6992 0.2187 0.7463 0.030 Uiso 1 1 calc R U . . .
C39 C 0.57913(10) 0.19388(4) 0.79748(14) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.5770 0.2046 0.8835 0.029 Uiso 1 1 calc R U . . .
C40 C 0.50895(10) 0.16977(4) 0.75572(14) 0.0240(3) Uani 1 1 d . . . . .
C41 C 0.51270(10) 0.15509(4) 0.62854(15) 0.0258(3) Uani 1 1 d . . . . .
H41 H 0.4648 0.1390 0.5973 0.031 Uiso 1 1 calc R U . . .
C42 C 0.58563(10) 0.16350(4) 0.54610(14) 0.0261(3) Uani 1 1 d . . . . .
H42 H 0.5875 0.1529 0.4598 0.031 Uiso 1 1 calc R U . . .
C43 C 0.93629(11) 0.21189(4) 0.35021(15) 0.0306(3) Uani 1 1 d . . . . .
H43A H 0.8794 0.2070 0.2920 0.046 Uiso 1 1 calc R U . . .
H43B H 0.9738 0.1904 0.3629 0.046 Uiso 1 1 calc R U . . .
H43C H 0.9745 0.2299 0.3081 0.046 Uiso 1 1 calc R U . . .
C44 C 0.73263(10) 0.19737(4) 0.49555(14) 0.0251(3) Uani 1 1 d . . . . .
H44A H 0.7347 0.1798 0.4223 0.030 Uiso 1 1 calc R U . . .
H44B H 0.7169 0.2204 0.4540 0.030 Uiso 1 1 calc R U . . .
C45 C 0.43246(10) 0.16002(4) 0.84787(15) 0.0274(3) Uani 1 1 d . . . . .
H45A H 0.4142 0.1808 0.9004 0.033 Uiso 1 1 calc R U . . .
H45B H 0.3756 0.1515 0.7945 0.033 Uiso 1 1 calc R U . . .
C46 C 0.39907(11) 0.12409(4) 1.03065(16) 0.0305(3) Uani 1 1 d . . . . .
H46A H 0.3361 0.1215 0.9825 0.037 Uiso 1 1 calc R U . . .
H46B H 0.3949 0.1432 1.0978 0.037 Uiso 1 1 calc R U . . .
C47 C 0.42618(11) 0.09017(4) 1.10135(16) 0.0320(3) Uani 1 1 d . . . . .
H47A H 0.4307 0.0716 1.0324 0.038 Uiso 1 1 calc R U . . .
H47B H 0.3743 0.0835 1.1593 0.038 Uiso 1 1 calc R U . . .
C48 C 0.51820(11) 0.09068(4) 1.18736(16) 0.0321(3) Uani 1 1 d . . . . .
H48A H 0.5147 0.1093 1.2564 0.039 Uiso 1 1 calc R U . . .
H48B H 0.5709 0.0966 1.1299 0.039 Uiso 1 1 calc R U . . .
C49 C 0.53993(13) 0.05560(4) 1.25747(17) 0.0385(4) Uani 1 1 d . . . . .
H49A H 0.4830 0.0480 1.3035 0.046 Uiso 1 1 calc R U . . .
H49B H 0.5918 0.0592 1.3274 0.046 Uiso 1 1 calc R U . . .
C50 C 1.06603(12) 0.03438(4) 0.10862(16) 0.0343(4) Uani 1 1 d . . . . .
H50A H 1.0325 0.0429 0.0247 0.041 Uiso 1 1 calc R U . . .
H50B H 1.0425 0.0105 0.1276 0.041 Uiso 1 1 calc R U . . .
C51 C 1.17114(11) 0.03305(4) 0.09040(16) 0.0328(3) Uani 1 1 d . . . . .
H51A H 1.2048 0.0267 0.1771 0.039 Uiso 1 1 calc R U . . .
H51B H 1.1934 0.0566 0.0642 0.039 Uiso 1 1 calc R U . . .
C52 C 1.19554(12) 0.00641(4) -0.01725(16) 0.0342(4) Uani 1 1 d . . . . .
H52A H 1.1723 -0.0170 0.0089 0.041 Uiso 1 1 calc R U . . .
H52B H 1.1616 0.0130 -0.1035 0.041 Uiso 1 1 calc R U . . .
C53 C 1.30108(11) 0.00387(4) -0.03896(17) 0.0350(4) Uani 1 1 d . . . . .
H53A H 1.3356 -0.0007 0.0488 0.042 Uiso 1 1 calc R U . . .
H53B H 1.3232 0.0267 -0.0728 0.042 Uiso 1 1 calc R U . . .
C54 C 1.32603(12) -0.02487(4) -0.13795(17) 0.0343(4) Uani 1 1 d . . . . .
H54A H 1.3064 -0.0479 -0.1024 0.041 Uiso 1 1 calc R U . . .
H54B H 1.2896 -0.0209 -0.2247 0.041 Uiso 1 1 calc R U . . .
N1 N 0.82672(8) 0.19942(3) 0.56737(12) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.35088(7) 0.26262(3) 0.51369(11) 0.0300(2) Uani 1 1 d . . . . .
O2 O 0.23003(7) 0.29256(3) 0.34367(11) 0.0312(2) Uani 1 1 d . . . . .
O3 O 0.54658(7) 0.28250(3) 0.61078(10) 0.0318(2) Uani 1 1 d . . . . .
O4 O 0.20017(7) 0.36751(3) 0.21729(11) 0.0301(2) Uani 1 1 d . . . . .
O5 O 0.76185(7) 0.33157(3) 0.68394(10) 0.0299(2) Uani 1 1 d . . . . .
O6 O 0.34340(7) 0.42111(3) 0.21342(11) 0.0346(3) Uani 1 1 d . . . . .
O7 O 0.82852(7) 0.39098(3) 0.42331(10) 0.0323(2) Uani 1 1 d . . . . .
O8 O 0.57735(8) 0.45124(3) 0.15775(12) 0.0378(3) Uani 1 1 d . . . . .
O9 O 0.99192(8) 0.47233(3) 0.12942(11) 0.0361(3) Uani 1 1 d . . . . .
O10 O 0.87607(8) 0.49753(3) -0.00049(12) 0.0391(3) Uani 1 1 d . . . . .
H10A H 0.9225 0.5077 -0.0327 0.059 Uiso 1 1 calc R U . . .
O11 O 0.98457(8) 0.22665(3) 0.59874(12) 0.0436(3) Uani 1 1 d . . . . .
O12 O 0.85306(8) 0.25942(3) 0.48355(13) 0.0423(3) Uani 1 1 d . . . . .
O13 O 0.46829(7) 0.13288(3) 0.93711(10) 0.0258(2) Uani 1 1 d . . . . .
O14 O 1.04678(8) 0.05718(3) 0.21695(11) 0.0348(3) Uani 1 1 d . . . . .
S1 S 0.90251(3) 0.22711(2) 0.50730(4) 0.02786(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C56 N1 1.4843(18) . ?
C56 C35 1.514(2) . ?
C55 C54 1.520(2) . ?
C55 C49 1.531(2) 3_756 ?
C1 C10 1.375(2) . ?
C1 C2 1.398(3) . ?
C2 C3 1.361(2) . ?
C3 C4 1.421(2) . ?
C4 C5 1.410(2) . ?
C4 C9 1.410(2) . ?
C5 C6 1.367(2) . ?
C6 O1 1.3581(17) . ?
C6 C7 1.434(2) . ?
C7 C8 1.363(2) . ?
C7 O2 1.3680(17) . ?
C8 C9 1.423(2) . ?
C9 C10 1.414(2) . ?
C11 O1 1.4352(17) . ?
C11 C12 1.488(2) . ?
C12 O3 1.4180(16) . ?
C13 O3 1.4191(17) . ?
C13 C14 1.498(2) . ?
C14 O5 1.4277(17) . ?
C15 O5 1.4193(17) . ?
C15 C16 1.512(2) . ?
C16 O7 1.4273(17) . ?
C17 O2 1.4382(17) . ?
C17 C18 1.500(2) . ?
C18 O4 1.4198(18) . ?
C19 O4 1.4188(17) . ?
C19 C20 1.495(2) . ?
C20 O6 1.4178(18) . ?
C21 O6 1.4132(18) . ?
C21 C22 1.506(2) . ?
C22 O8 1.4206(17) . ?
C23 C24 1.392(2) . ?
C23 C28 1.396(2) . ?
C24 O7 1.3701(17) . ?
C24 C25 1.388(2) . ?
C25 C26 1.385(2) . ?
C26 C27 1.385(2) . ?
C26 C29 1.484(2) . ?
C27 C28 1.386(2) . ?
C28 O8 1.3667(18) . ?
C29 O9 1.2539(19) . ?
C29 O10 1.2853(18) . ?
C30 C31 1.389(2) . ?
C30 C35 1.389(2) . ?
C31 C32 1.386(2) . ?
C32 C33 1.389(2) . ?
C32 C36 1.506(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.393(2) . ?
C36 O14 1.4116(19) . ?
C37 C42 1.391(2) . ?
C37 C38 1.3935(19) . ?
C37 C44 1.5106(19) . ?
C38 C39 1.3837(19) . ?
C39 C40 1.396(2) . ?
C40 C41 1.386(2) . ?
C40 C45 1.5016(19) . ?
C41 C42 1.389(2) . ?
C43 S1 1.7569(15) . ?
C44 N1 1.4729(18) . ?
C45 O13 1.4350(17) . ?
C46 O13 1.4263(16) . ?
C46 C47 1.509(2) . ?
C47 C48 1.513(2) . ?
C48 C49 1.529(2) . ?
C49 C55 1.531(2) 3_756 ?
C50 O14 1.4215(18) . ?
C50 C51 1.505(2) . ?
C51 C52 1.528(2) . ?
C52 C53 1.520(2) . ?
C53 C54 1.526(2) . ?
N1 S1 1.6386(12) . ?
O11 S1 1.4305(12) . ?
O12 S1 1.4270(12) . ?

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
N1 C56 C35 115.39(12) . . ?
C54 C55 C49 114.95(14) . 3_756 ?
C10 C1 C2 120.41(17) . . ?
C3 C2 C1 120.32(16) . . ?
C2 C3 C4 120.91(17) . . ?
C5 C4 C9 119.19(14) . . ?
C5 C4 C3 122.03(15) . . ?
C9 C4 C3 118.78(15) . . ?
C6 C5 C4 121.32(14) . . ?
O1 C6 C5 124.96(14) . . ?
O1 C6 C7 115.38(13) . . ?
C5 C6 C7 119.66(14) . . ?
C8 C7 O2 125.18(14) . . ?
C8 C7 C6 119.78(14) . . ?
O2 C7 C6 115.04(13) . . ?
C7 C8 C9 121.09(15) . . ?
C4 C9 C10 119.09(15) . . ?
C4 C9 C8 118.94(14) . . ?
C10 C9 C8 121.96(15) . . ?
C1 C10 C9 120.47(17) . . ?
O1 C11 C12 108.27(12) . . ?
O3 C12 C11 107.50(11) . . ?
O3 C13 C14 107.33(12) . . ?
O5 C14 C13 108.80(12) . . ?
O5 C15 C16 109.49(12) . . ?
O7 C16 C15 106.43(12) . . ?
O2 C17 C18 109.52(12) . . ?
O4 C18 C17 110.94(13) . . ?
O4 C19 C20 109.88(13) . . ?
O6 C20 C19 107.99(13) . . ?
O6 C21 C22 105.66(12) . . ?
O8 C22 C21 107.43(12) . . ?
C24 C23 C28 118.86(13) . . ?
O7 C24 C25 114.94(13) . . ?
O7 C24 C23 124.07(13) . . ?
C25 C24 C23 120.99(13) . . ?
C26 C25 C24 118.89(14) . . ?
C25 C26 C27 121.39(13) . . ?
C25 C26 C29 118.50(14) . . ?
C27 C26 C29 120.08(13) . . ?
C26 C27 C28 119.10(14) . . ?
O8 C28 C27 115.45(13) . . ?
O8 C28 C23 123.81(13) . . ?
C27 C28 C23 120.75(14) . . ?
O9 C29 O10 123.81(14) . . ?
O9 C29 C26 119.56(13) . . ?
O10 C29 C26 116.63(14) . . ?
C31 C30 C35 121.32(14) . . ?
C32 C31 C30 120.47(14) . . ?
C31 C32 C33 118.36(14) . . ?
C31 C32 C36 122.34(14) . . ?
C33 C32 C36 119.28(14) . . ?
C34 C33 C32 121.12(15) . . ?
C33 C34 C35 120.68(14) . . ?
C30 C35 C34 117.91(14) . . ?
C30 C35 C56 120.96(14) . . ?
C34 C35 C56 121.13(14) . . ?
O14 C36 C32 111.09(12) . . ?
C42 C37 C38 118.42(13) . . ?
C42 C37 C44 120.33(12) . . ?
C38 C37 C44 121.21(13) . . ?
C39 C38 C37 120.60(13) . . ?
C38 C39 C40 121.04(13) . . ?
C41 C40 C39 118.23(13) . . ?
C41 C40 C45 121.53(13) . . ?
C39 C40 C45 120.24(13) . . ?
C40 C41 C42 120.88(13) . . ?
C41 C42 C37 120.81(13) . . ?
N1 C44 C37 112.01(11) . . ?
O13 C45 C40 108.37(11) . . ?
O13 C46 C47 109.85(12) . . ?
C46 C47 C48 116.03(13) . . ?
C47 C48 C49 112.93(13) . . ?
C48 C49 C55 114.37(14) . 3_756 ?
O14 C50 C51 110.13(13) . . ?
C50 C51 C52 111.70(13) . . ?
C53 C52 C51 113.80(13) . . ?
C52 C53 C54 113.65(13) . . ?
C55 C54 C53 113.16(13) . . ?
C44 N1 C56 116.33(12) . . ?
C44 N1 S1 116.51(9) . . ?
C56 N1 S1 118.77(10) . . ?
C6 O1 C11 115.88(11) . . ?
C7 O2 C17 115.32(11) . . ?
C12 O3 C13 113.65(11) . . ?
C19 O4 C18 111.33(11) . . ?
C15 O5 C14 114.76(11) . . ?
C21 O6 C20 113.68(12) . . ?
C24 O7 C16 118.20(11) . . ?
C28 O8 C22 118.02(11) . . ?
C46 O13 C45 109.99(10) . . ?
C36 O14 C50 111.92(12) . . ?
O12 S1 O11 119.07(8) . . ?
O12 S1 N1 106.97(7) . . ?
O11 S1 N1 106.37(7) . . ?
O12 S1 C43 106.99(8) . . ?
O11 S1 C43 108.05(7) . . ?
N1 S1 C43 109.11(7) . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2044855'
loop_
_audit_author_name
_audit_author_address
'Hajime Iwamoto'
;Niigata University
Japan
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H158 N2 O28 S2'
_chemical_formula_weight         2212.65

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                   11.663(12)
_cell_length_b                   12.520(13)
_cell_length_c                   21.30(2)
_cell_angle_alpha                78.986(13)
_cell_angle_beta                 76.432(15)
_cell_angle_gamma                85.801(12)
_cell_volume                     2966(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3108
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         18.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.631
_diffrn_measured_fraction_theta_full 0.263
_diffrn_reflns_Laue_measured_fraction_max 0.631
_diffrn_reflns_Laue_measured_fraction_full 0.263
_diffrn_reflns_point_group_measured_fraction_max 0.631
_diffrn_reflns_point_group_measured_fraction_full 0.263
_reflns_number_total             2821
_reflns_number_gt                2051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)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         2821
_refine_ls_number_parameters     598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.3341
_refine_ls_wR_factor_gt          0.2958
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_restrained_S_all      1.451
_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 0.0708(4) 0.3094(3) 0.4410(3) 0.0485(18) Uani 1 1 d . . . . .
O11 O 0.0503(9) 0.3752(6) 0.4910(6) 0.060(4) Uani 1 1 d . . . . .
O12 O 0.1774(9) 0.2419(6) 0.4306(5) 0.051(3) Uani 1 1 d . . . . .
O13 O 0.5798(10) 0.6361(7) 0.2478(6) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.3942(10) 0.4261(7) 0.5897(6) 0.062(4) Uani 1 1 d . . . . .
O3 O 0.5180(13) 0.1572(8) 0.8919(7) 0.061(4) Uani 1 1 d . . . . .
O8 O 0.2758(12) 0.2122(8) 0.6271(7) 0.087(6) Uani 1 1 d . . . . .
O5 O 0.5651(10) 0.6864(6) 0.7491(5) 0.070(4) Uani 1 1 d . . . . .
O6 O 0.4839(11) 0.6306(7) 0.6030(6) 0.072(5) Uani 1 1 d . . . . .
O4 O 0.5540(10) 0.3724(6) 0.9221(6) 0.068(4) Uani 1 1 d . . . . .
O2 O 0.4371(10) 0.0062(6) 0.8220(7) 0.066(4) Uani 1 1 d . . . . .
N1 N 0.0640(12) 0.3906(8) 0.3717(8) 0.049(5) Uani 1 1 d . . . . .
O14 O -0.2071(13) 0.3087(9) 0.1110(8) 0.098(6) Uani 1 1 d . . . . .
O10 O 0.8014(11) 0.6408(8) 0.9702(7) 0.080(5) Uani 1 1 d . . . . .
O1 O 0.2997(12) 0.0434(7) 0.7152(6) 0.072(5) Uani 1 1 d . . . . .
C56 C 0.3796(18) 0.6723(10) 0.2991(11) 0.070(7) Uani 1 1 d . . . . .
O9 O 0.7963(16) 0.7857(10) 0.8956(8) 0.110(7) Uani 1 1 d . . . . .
C31 C -0.047(2) 0.2209(11) 0.4574(10) 0.059(9) Uani 1 1 d . . . . .
C59 C 0.501(2) 0.7200(10) 0.2741(10) 0.063(7) Uani 1 1 d . . . . .
H59A H 0.4988 0.7847 0.2394 0.076 Uiso 1 1 calc R U . . .
H59B H 0.5278 0.7422 0.3103 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1588(14) 0.5716(9) 0.3454(9) 0.047(6) Uani 1 1 d . . . . .
C37 C -0.0300(15) 0.1222(11) 0.4399(10) 0.051(7) Uani 1 1 d . . . . .
H37 H 0.0445 0.0970 0.4176 0.061 Uiso 1 1 calc R U . . .
C54 C 0.1891(18) 0.6356(10) 0.2826(9) 0.050(6) Uani 1 1 d . . . . .
H54 H 0.1356 0.6427 0.2544 0.060 Uiso 1 1 calc R U . . .
C58 C 0.2435(14) 0.5594(9) 0.3856(9) 0.044(6) Uani 1 1 d . . . . .
H58 H 0.2272 0.5157 0.4282 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3478(17) 0.6113(11) 0.3619(10) 0.055(6) Uani 1 1 d . . . . .
H57 H 0.4015 0.6054 0.3898 0.066 Uiso 1 1 calc R U . . .
C8 C 0.178(2) 0.1530(11) 0.6530(11) 0.080(9) Uani 1 1 d . . . . .
C39 C 0.0298(18) 0.3751(10) 0.2647(10) 0.058(7) Uani 1 1 d . . . . .
C52 C 0.0455(15) 0.5118(8) 0.3701(9) 0.048(6) Uani 1 1 d . . . . .
H52A H -0.0095 0.5409 0.3415 0.058 Uiso 1 1 calc R U . . .
H52B H 0.0085 0.5249 0.4150 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4400(16) -0.0545(10) 0.7721(11) 0.067(6) Uani 1 1 d . . . . .
H12A H 0.4660 -0.1304 0.7865 0.080 Uiso 1 1 calc R U . . .
H12B H 0.4980 -0.0231 0.7320 0.080 Uiso 1 1 calc R U . . .
C32 C -0.158(2) 0.2610(12) 0.4844(9) 0.061(7) Uani 1 1 d . . . . .
H32 H -0.1682 0.3332 0.4931 0.073 Uiso 1 1 calc R U . . .
C55 C 0.2908(17) 0.6866(10) 0.2615(9) 0.057(6) Uani 1 1 d . . . . .
H55 H 0.3051 0.7340 0.2201 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4434(18) 0.2110(12) 0.9401(10) 0.058(6) Uani 1 1 d . . . . .
H15A H 0.4695 0.1930 0.9820 0.070 Uiso 1 1 calc R U . . .
H15B H 0.3609 0.1882 0.9481 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1169(16) 0.3525(9) 0.3087(10) 0.053(5) Uani 1 1 d . . . . .
H38A H 0.1360 0.2735 0.3175 0.064 Uiso 1 1 calc R U . . .
H38B H 0.1908 0.3910 0.2868 0.064 Uiso 1 1 calc R U . . .
C44 C -0.0722(16) 0.3193(9) 0.2792(10) 0.056(6) Uani 1 1 d . . . . .
H44 H -0.0946 0.2714 0.3201 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3807(17) 0.3518(12) 0.5466(10) 0.076(8) Uani 1 1 d . . . . .
H27A H 0.4464 0.2968 0.5442 0.092 Uiso 1 1 calc R U . . .
H27B H 0.3835 0.3931 0.5017 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3410(17) 0.5341(11) 0.5760(11) 0.081(8) Uani 1 1 d . . . . .
H26A H 0.2547 0.5290 0.5819 0.097 Uiso 1 1 calc R U . . .
H26B H 0.3741 0.5688 0.5300 0.097 Uiso 1 1 calc R U . . .
C17 C 0.5895(16) 0.4759(10) 0.8920(9) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.1044(18) -0.0137(11) 0.7228(10) 0.062(7) Uani 1 1 d . . . . .
H6 H 0.1189 -0.0785 0.7516 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1902(19) 0.0540(13) 0.6998(10) 0.063(7) Uani 1 1 d . . . . .
C24 C 0.5163(15) 0.6941(9) 0.6464(8) 0.051(5) Uani 1 1 d . . . . .
H24A H 0.4586 0.7554 0.6527 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5951 0.7249 0.6262 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4521(17) 0.3309(10) 0.9136(10) 0.066(7) Uani 1 1 d . . . . .
H16A H 0.4522 0.3443 0.8662 0.079 Uiso 1 1 calc R U . . .
H16B H 0.3821 0.3696 0.9363 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5188(16) 0.6238(10) 0.7120(9) 0.074(7) Uani 1 1 d . . . . .
H23A H 0.4381 0.6010 0.7354 0.088 Uiso 1 1 calc R U . . .
H23B H 0.5691 0.5578 0.7059 0.088 Uiso 1 1 calc R U . . .
C36 C -0.137(3) 0.0558(11) 0.4582(11) 0.081(9) Uani 1 1 d . . . . .
H36 H -0.1278 -0.0174 0.4514 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5922(15) 0.6320(10) 0.8055(9) 0.053(3) Uani 1 1 d . . . . .
C41 C -0.0085(19) 0.4548(11) 0.1567(10) 0.067(7) Uani 1 1 d . . . . .
H41 H 0.0099 0.5031 0.1157 0.080 Uiso 1 1 calc R U . . .
C60 C 0.7084(19) 0.6524(14) 0.2389(13) 0.110(3) Uani 1 1 d . . . . .
H60A H 0.7223 0.6672 0.2805 0.131 Uiso 1 1 calc R U . . .
H60B H 0.7518 0.5838 0.2304 0.131 Uiso 1 1 calc R U . . .
C14 C 0.5185(17) 0.0428(10) 0.9068(10) 0.064(7) Uani 1 1 d . . . . .
H14A H 0.4422 0.0194 0.9364 0.076 Uiso 1 1 calc R U . . .
H14B H 0.5816 0.0168 0.9306 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0697(18) 0.1700(10) 0.6362(9) 0.065(7) Uani 1 1 d . . . . .
H9 H 0.0603 0.2321 0.6041 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3669(17) 0.6007(11) 0.6226(10) 0.064(6) Uani 1 1 d . . . . .
H25A H 0.3145 0.6666 0.6228 0.077 Uiso 1 1 calc R U . . .
H25B H 0.3518 0.5576 0.6677 0.077 Uiso 1 1 calc R U . . .
C40 C 0.0702(18) 0.4437(10) 0.1996(10) 0.069(7) Uani 1 1 d . . . . .
H40 H 0.1441 0.4783 0.1871 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6857(15) 0.6352(9) 0.8940(9) 0.053(3) Uani 1 1 d . . . . .
C10 C -0.0294(17) 0.1014(11) 0.6633(10) 0.066(3) Uani 1 1 d . . . . .
C62 C 0.8947(18) 0.7469(14) 0.1835(12) 0.110(3) Uani 1 1 d . . . . .
H62A H 0.9042 0.7521 0.2278 0.131 Uiso 1 1 calc R U . . .
H62B H 0.9348 0.6783 0.1724 0.131 Uiso 1 1 calc R U . . .
C18 C 0.6466(14) 0.5316(9) 0.9242(8) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.6595 0.5001 0.9663 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5375(17) -0.0086(10) 0.8482(11) 0.078(7) Uani 1 1 d . . . . .
H13A H 0.6060 0.0240 0.8148 0.094 Uiso 1 1 calc R U . . .
H13B H 0.5551 -0.0874 0.8604 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5588(15) 0.5256(9) 0.8338(8) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.5152 0.4871 0.8133 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3243(16) -0.0542(10) 0.7568(10) 0.059(6) Uani 1 1 d . . . . .
H11A H 0.3210 -0.1169 0.7352 0.071 Uiso 1 1 calc R U . . .
H11B H 0.2629 -0.0632 0.7982 0.071 Uiso 1 1 calc R U . . .
C28 C 0.264(2) 0.2956(13) 0.5730(10) 0.099(10) Uani 1 1 d . . . . .
H28A H 0.2011 0.3488 0.5873 0.119 Uiso 1 1 calc R U . . .
H28B H 0.2432 0.2636 0.5383 0.119 Uiso 1 1 calc R U . . .
C42 C -0.107(2) 0.3991(13) 0.1724(12) 0.070(8) Uani 1 1 d . . . . .
C45 C -0.185(2) 0.4143(12) 0.1211(12) 0.103(10) Uani 1 1 d . . . . .
H45A H -0.2598 0.4527 0.1372 0.124 Uiso 1 1 calc R U . . .
H45B H -0.1429 0.4581 0.0793 0.124 Uiso 1 1 calc R U . . .
C20 C 0.6538(14) 0.6873(9) 0.8371(8) 0.053(3) Uani 1 1 d . . . . .
H20 H 0.6741 0.7608 0.8196 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0141(17) 0.0023(10) 0.7077(10) 0.066(3) Uani 1 1 d . . . . .
C34 C -0.243(2) 0.0914(17) 0.4831(14) 0.083(10) Uani 1 1 d . . . . .
C43 C -0.1442(18) 0.3329(11) 0.2330(11) 0.068(7) Uani 1 1 d . . . . .
H43 H -0.2171 0.2971 0.2435 0.082 Uiso 1 1 calc R U . . .
C61 C 0.7567(18) 0.7392(14) 0.1867(12) 0.110(3) Uani 1 1 d . . . . .
H61A H 0.7155 0.8089 0.1947 0.131 Uiso 1 1 calc R U . . .
H61B H 0.7456 0.7250 0.1444 0.131 Uiso 1 1 calc R U . . .
C33 C -0.251(2) 0.1942(15) 0.4984(12) 0.080(10) Uani 1 1 d . . . . .
H33 H -0.3262 0.2200 0.5198 0.097 Uiso 1 1 calc R U . . .
C4 C -0.1034(16) -0.0685(10) 0.7312(10) 0.066(3) Uani 1 1 d . . . . .
H4 H -0.0929 -0.1318 0.7621 0.080 Uiso 1 1 calc R U . . .
C1 C -0.1404(16) 0.1194(10) 0.6476(9) 0.066(3) Uani 1 1 d . . . . .
H1 H -0.1554 0.1860 0.6205 0.080 Uiso 1 1 calc R U . . .
C29 C 0.764(2) 0.6922(16) 0.9224(11) 0.075(8) Uani 1 1 d . . . . .
C51 C 1.1117(19) 0.8192(14) 0.1241(12) 0.110(3) Uani 1 1 d . . . . .
H51A H 1.1330 0.8045 0.1674 0.131 Uiso 1 1 calc R U . . .
H51B H 1.1363 0.7545 0.1032 0.131 Uiso 1 1 calc R U . . .
C35 C -0.347(2) 0.0127(14) 0.4975(14) 0.159(15) Uani 1 1 d . . . . .
H35A H -0.4205 0.0497 0.5159 0.238 Uiso 1 1 calc R U . . .
H35B H -0.3324 -0.0519 0.5290 0.238 Uiso 1 1 calc R U . . .
H35C H -0.3529 -0.0091 0.4566 0.238 Uiso 1 1 calc R U . . .
C3 C -0.2103(16) -0.0512(10) 0.7112(9) 0.066(3) Uani 1 1 d . . . . .
H3 H -0.2698 -0.1039 0.7257 0.080 Uiso 1 1 calc R U . . .
C2 C -0.2265(17) 0.0465(10) 0.6692(9) 0.066(3) Uani 1 1 d . . . . .
H2 H -0.2991 0.0615 0.6559 0.080 Uiso 1 1 calc R U . . .
C47 C -0.278(2) 0.2049(14) 0.0406(12) 0.110(3) Uani 1 1 d . . . . .
H47A H -0.3221 0.1539 0.0785 0.131 Uiso 1 1 calc R U . . .
H47B H -0.3232 0.2158 0.0057 0.131 Uiso 1 1 calc R U . . .
C46 C -0.273(2) 0.3167(13) 0.0622(12) 0.110(3) Uani 1 1 d . . . . .
H46A H -0.2359 0.3704 0.0235 0.131 Uiso 1 1 calc R U . . .
H46B H -0.3537 0.3434 0.0793 0.131 Uiso 1 1 calc R U . . .
C63 C 0.9551(19) 0.8384(14) 0.1363(12) 0.110(3) Uani 1 1 d . . . . .
H63A H 0.9306 0.9071 0.1530 0.131 Uiso 1 1 calc R U . . .
H63B H 0.9321 0.8443 0.0939 0.131 Uiso 1 1 calc R U . . .
C48 C -0.163(2) 0.1547(14) 0.0162(13) 0.110(3) Uani 1 1 d . . . . .
H48A H -0.1272 0.1304 0.0544 0.131 Uiso 1 1 calc R U . . .
H48B H -0.1136 0.2133 -0.0132 0.131 Uiso 1 1 calc R U . . .
C49 C -0.149(2) 0.0544(14) -0.0224(12) 0.110(3) Uani 1 1 d . . . . .
H49A H -0.0691 0.0208 -0.0259 0.131 Uiso 1 1 calc R U . . .
H49B H -0.2073 -0.0017 0.0013 0.131 Uiso 1 1 calc R U . . .
C50 C -0.1699(19) 0.0967(14) -0.0874(12) 0.110(3) Uani 1 1 d . . . . .
H50A H -0.1535 0.0362 -0.1125 0.131 Uiso 1 1 calc R U . . .
H50B H -0.2550 0.1158 -0.0821 0.131 Uiso 1 1 calc R U . . .
C30 C 0.915(4) 0.811(3) 0.9158(16) 0.28(3) Uani 1 1 d . . . . .
H30A H 0.9395 0.8849 0.8943 0.427 Uiso 1 1 calc R U . . .
H30B H 0.9773 0.7584 0.9018 0.427 Uiso 1 1 calc R U . . .
H30C H 0.8994 0.8057 0.9635 0.427 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O11 1.434(12) . ?
S1 O12 1.447(11) . ?
S1 N1 1.640(13) . ?
S1 C31 1.753(19) . ?
O13 C59 1.45(2) . ?
O13 C60 1.49(2) . ?
O7 C26 1.453(16) . ?
O7 C27 1.47(2) . ?
O3 C14 1.406(14) . ?
O3 C15 1.42(2) . ?
O8 C8 1.35(2) . ?
O8 C28 1.425(16) . ?
O5 C21 1.356(16) . ?
O5 C23 1.424(15) . ?
O6 C25 1.39(2) . ?
O6 C24 1.455(17) . ?
O4 C17 1.378(14) . ?
O4 C16 1.393(16) . ?
O2 C13 1.398(16) . ?
O2 C12 1.41(2) . ?
N1 C38 1.49(2) . ?
N1 C52 1.511(16) . ?
O14 C46 1.41(2) . ?
O14 C45 1.431(15) . ?
O10 C29 1.248(18) . ?
O1 C7 1.383(18) . ?
O1 C11 1.420(15) . ?
C56 C57 1.39(3) . ?
C56 C55 1.43(2) . ?
C56 C59 1.51(3) . ?
O9 C29 1.244(16) . ?
O9 C30 1.61(3) . ?
C31 C37 1.35(2) . ?
C31 C32 1.39(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C53 C54 1.40(2) . ?
C53 C58 1.433(18) . ?
C53 C52 1.50(2) . ?
C37 C36 1.48(3) . ?
C37 H37 0.9500 . ?
C54 C55 1.33(2) . ?
C54 H54 0.9500 . ?
C58 C57 1.36(2) . ?
C58 H58 0.9500 . ?
C57 H57 0.9500 . ?
C8 C9 1.39(2) . ?
C8 C7 1.45(2) . ?
C39 C44 1.37(2) . ?
C39 C40 1.48(3) . ?
C39 C38 1.515(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C12 C11 1.460(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C55 H55 0.9500 . ?
C15 C16 1.502(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C44 C43 1.42(2) . ?
C44 H44 0.9500 . ?
C27 C28 1.51(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C25 1.51(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C17 C18 1.366(18) . ?
C17 C22 1.390(19) . ?
C6 C7 1.30(2) . ?
C6 C5 1.48(2) . ?
C6 H6 0.9500 . ?
C24 C23 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C36 C34 1.31(3) . ?
C36 H36 0.9500 . ?
C21 C20 1.388(17) . ?
C21 C22 1.396(16) . ?
C41 C42 1.33(2) . ?
C41 C40 1.42(2) . ?
C41 H41 0.9500 . ?
C60 C61 1.44(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C14 C13 1.47(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C9 C10 1.43(2) . ?
C9 H9 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C40 H40 0.9500 . ?
C19 C20 1.381(18) . ?
C19 C18 1.390(17) . ?
C19 C29 1.49(2) . ?
C10 C1 1.40(2) . ?
C10 C5 1.437(19) . ?
C62 C63 1.47(2) . ?
C62 C61 1.60(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C18 H18 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C42 C43 1.39(3) . ?
C42 C45 1.55(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C20 H20 0.9500 . ?
C5 C4 1.36(2) . ?
C34 C33 1.38(3) . ?
C34 C35 1.55(3) . ?
C43 H43 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C33 H33 0.9500 . ?
C4 C3 1.40(2) . ?
C4 H4 0.9500 . ?
C1 C2 1.35(2) . ?
C1 H1 0.9500 . ?
C51 C50 1.31(2) 2_665 ?
C51 C63 1.79(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C3 C2 1.399(18) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C47 C48 1.46(3) . ?
C47 C46 1.56(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C48 C49 1.61(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.45(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.31(2) 2_665 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O11 S1 O12 119.6(5) . . ?
O11 S1 N1 107.3(6) . . ?
O12 S1 N1 108.8(8) . . ?
O11 S1 C31 108.7(10) . . ?
O12 S1 C31 105.9(8) . . ?
N1 S1 C31 105.8(6) . . ?
C59 O13 C60 116.1(13) . . ?
C26 O7 C27 115.1(12) . . ?
C14 O3 C15 115.4(12) . . ?
C8 O8 C28 113.7(12) . . ?
C21 O5 C23 116.5(9) . . ?
C25 O6 C24 112.7(15) . . ?
C17 O4 C16 121.3(10) . . ?
C13 O2 C12 114.2(13) . . ?
C38 N1 C52 118.1(11) . . ?
C38 N1 S1 118.8(9) . . ?
C52 N1 S1 119.6(12) . . ?
C46 O14 C45 111.0(11) . . ?
C7 O1 C11 117.0(11) . . ?
C57 C56 C55 115.7(16) . . ?
C57 C56 C59 120.5(15) . . ?
C55 C56 C59 123.7(17) . . ?
C29 O9 C30 110.2(17) . . ?
C37 C31 C32 122.1(16) . . ?
C37 C31 S1 121(2) . . ?
C32 C31 S1 116.8(12) . . ?
O13 C59 C56 107.2(11) . . ?
O13 C59 H59A 110.3 . . ?
C56 C59 H59A 110.3 . . ?
O13 C59 H59B 110.3 . . ?
C56 C59 H59B 110.3 . . ?
H59A C59 H59B 108.5 . . ?
C54 C53 C58 117.6(14) . . ?
C54 C53 C52 122.7(13) . . ?
C58 C53 C52 119.6(15) . . ?
C31 C37 C36 115(2) . . ?
C31 C37 H37 122.6 . . ?
C36 C37 H37 122.6 . . ?
C55 C54 C53 121.6(13) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C57 C58 C53 119.2(15) . . ?
C57 C58 H58 120.4 . . ?
C53 C58 H58 120.4 . . ?
C58 C57 C56 123.4(13) . . ?
C58 C57 H57 118.3 . . ?
C56 C57 H57 118.3 . . ?
O8 C8 C9 127.6(14) . . ?
O8 C8 C7 116.8(16) . . ?
C9 C8 C7 115.3(16) . . ?
C44 C39 C40 120.8(13) . . ?
C44 C39 C38 121.4(15) . . ?
C40 C39 C38 116.8(17) . . ?
C53 C52 N1 112.3(13) . . ?
C53 C52 H52A 109.1 . . ?
N1 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
N1 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
O2 C12 C11 111.4(15) . . ?
O2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C33 C32 C31 118.5(16) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C54 C55 C56 122.2(15) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
O3 C15 C16 106.7(14) . . ?
O3 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
O3 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N1 C38 C39 109.1(15) . . ?
N1 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
N1 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 C44 C43 119.7(16) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
O7 C27 C28 109.7(18) . . ?
O7 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O7 C26 C25 108.3(12) . . ?
O7 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C18 C17 O4 117.7(14) . . ?
C18 C17 C22 120.9(12) . . ?
O4 C17 C22 121.1(11) . . ?
C7 C6 C5 125.3(13) . . ?
C7 C6 H6 117.4 . . ?
C5 C6 H6 117.4 . . ?
C6 C7 O1 126.4(14) . . ?
C6 C7 C8 121.4(16) . . ?
O1 C7 C8 112.2(15) . . ?
O6 C24 C23 110.4(10) . . ?
O6 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O6 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O4 C16 C15 111.7(11) . . ?
O4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O5 C23 C24 107.7(10) . . ?
O5 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O5 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C34 C36 C37 124.4(15) . . ?
C34 C36 H36 117.8 . . ?
C37 C36 H36 117.8 . . ?
O5 C21 C20 117.5(11) . . ?
O5 C21 C22 123.6(11) . . ?
C20 C21 C22 118.9(14) . . ?
C42 C41 C40 121.7(17) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C61 C60 O13 115.0(14) . . ?
C61 C60 H60A 108.5 . . ?
O13 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
O13 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
O3 C14 C13 113.4(14) . . ?
O3 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
O3 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C8 C9 C10 125.2(14) . . ?
C8 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
O6 C25 C26 109.4(18) . . ?
O6 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
O6 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C41 C40 C39 115.7(16) . . ?
C41 C40 H40 122.2 . . ?
C39 C40 H40 122.2 . . ?
C20 C19 C18 121.0(11) . . ?
C20 C19 C29 118.5(12) . . ?
C18 C19 C29 120.5(14) . . ?
C1 C10 C9 125.6(14) . . ?
C1 C10 C5 116.1(14) . . ?
C9 C10 C5 118.3(14) . . ?
C63 C62 C61 115.9(14) . . ?
C63 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C17 C18 C19 118.7(14) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
O2 C13 C14 110.3(16) . . ?
O2 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O2 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C17 C22 C21 120.0(12) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O1 C11 C12 112.3(12) . . ?
O1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
O1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O8 C28 C27 108.4(13) . . ?
O8 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O8 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C41 C42 C43 122.4(14) . . ?
C41 C42 C45 117(2) . . ?
C43 C42 C45 120(2) . . ?
O14 C45 C42 108.0(11) . . ?
O14 C45 H45A 110.1 . . ?
C42 C45 H45A 110.1 . . ?
O14 C45 H45B 110.1 . . ?
C42 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C19 C20 C21 119.9(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C4 C5 C10 120.2(15) . . ?
C4 C5 C6 125.4(14) . . ?
C10 C5 C6 114.4(13) . . ?
C36 C34 C33 116.3(15) . . ?
C36 C34 C35 118(2) . . ?
C33 C34 C35 125(3) . . ?
C42 C43 C44 119.4(17) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C60 C61 C62 109.2(14) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C5 C4 C3 122.1(14) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C2 C1 C10 123.0(14) . . ?
C2 C1 H1 118.5 . . ?
C10 C1 H1 118.5 . . ?
O9 C29 O10 121.9(15) . . ?
O9 C29 C19 119.7(17) . . ?
O10 C29 C19 118.2(14) . . ?
C50 C51 C63 113.2(16) 2_665 . ?
C50 C51 H51A 108.9 2_665 . ?
C63 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 2_665 . ?
C63 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4 C3 C2 117.7(14) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C1 C2 C3 120.7(15) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C48 C47 C46 114.7(15) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
O14 C46 C47 112.2(14) . . ?
O14 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
O14 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C62 C63 C51 110.7(14) . . ?
C62 C63 H63A 109.5 . . ?
C51 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C51 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C47 C48 C49 122.1(15) . . ?
C47 C48 H48A 106.8 . . ?
C49 C48 H48A 106.8 . . ?
C47 C48 H48B 106.8 . . ?
C49 C48 H48B 106.8 . . ?
H48A C48 H48B 106.7 . . ?
C50 C49 C48 107.6(15) . . ?
C50 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C51 C50 C49 119.9(17) 2_665 . ?
C51 C50 H50A 107.3 2_665 . ?
C49 C50 H50A 107.3 . . ?
C51 C50 H50B 107.3 2_665 . ?
C49 C50 H50B 107.3 . . ?
H50A C50 H50B 106.9 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2

