# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mj19370
_database_code_depnum_ccdc_archive 'CCDC 1958820'
loop_
_audit_author_name
_audit_author_address
'Zhu Weijie'
;Zhejiang University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.67(C66 H84 O12), 0.33(C66 H45 O12), 2(C5.5 N0.5)'
_chemical_formula_sum            'C82 H89 N O12'
_chemical_formula_weight         1280.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   22.4256(13)
_cell_length_b                   22.4256(13)
_cell_length_c                   12.5570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5469.0(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.713
_cell_measurement_theta_min      3.430
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1405 before and 0.0874 after correction. The Ratio of minimum to maximum transmission is 0.4684. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.423
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2394
_reflns_number_total             7018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2375
_refine_ls_R_factor_gt           0.1262
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3354
_refine_ls_wR_factor_ref         0.4377
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.606(4)
 0.394(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C47, N1}
{C49, N2}
{C51, N3}
4. Restrained distances
 O1-C2 = O8-C3 = O8-C23 = O1-C15 = O7-C25 = O7-C6 = O2-C5 = O2-C17 = O9-C13 =
 O9-C27 = O4-C21 = O4-C12 = O10-C10 = O3-C9 = O3-C19 = O10-C29 = O12-C42 = O6-
 C41 = O6-C37 = O12-C33 = O5-C44 = O11-C45
 1.48 with sigma of 0.02
 C36-C35
 1.53 with sigma of 0.02
 C31-C32 = C23-C24 = C15-C16 = C26-C25 = C18-C17 = C28-C27 = C22-C21
 1.53 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
C9 \\sim O3 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O4 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C47) = Uanis(N1)
Uanis(C49) = Uanis(N2)
Uanis(C51) = Uanis(N3)
6. Others
 Fixed Sof: H2(0.5) H3(0.5) H5(0.5) H6(0.5) H9(0.5) H10(0.5) H12(0.5) H13(0.5)
 O1(0.5) O2(0.5) O3(0.5) O4(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 O7(0.5) O8(0.5) O9(0.5) O10(0.5) C23(0.5) H23A(0.5) H23B(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
 H41(0.5) H42(0.5) H44(0.5) H45(0.5) O5(0.5) O6(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) C32(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) O11(0.5) O12(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) C47(0.83333)
 C49(0.83333) C51(0.83333) N1(0.16667) N2(0.16667) N3(0.16667)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B),
  C39(H39A,H39B), C31(H31A,H31B), C37(H37A,H37B), C33(H33A,H33B)
7.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C41(H41), C42(H42), C44(H44), C45(H45), C35(H35)
7.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0776(3) 0.4762(3) 0.3341(5) 0.076 Uani 1 1 d . . . . .
C2 C 0.0757(3) 0.5068(3) 0.2408(5) 0.084 Uani 1 1 d D . . . .
H2 H 0.074869 0.485085 0.175413 0.100 Uiso 0.5 1 calc R . P A 2
C3 C 0.0749(3) 0.5686(3) 0.2381(5) 0.083 Uani 1 1 d D . . . .
H3 H 0.073117 0.588240 0.171929 0.099 Uiso 0.5 1 calc R . P B 1
C4 C 0.0769(3) 0.6021(3) 0.3360(5) 0.078 Uani 1 1 d . . . . .
C5 C 0.0821(3) 0.5722(3) 0.4289(5) 0.070 Uani 1 1 d D . . . .
H5 H 0.084959 0.593917 0.495154 0.084 Uiso 0.5 1 calc R . P C 2
C6 C 0.0833(3) 0.5109(3) 0.4272(5) 0.080 Uani 1 1 d D . . . .
H6 H 0.088296 0.492333 0.492390 0.096 Uiso 0.5 1 calc R . P D 1
C7 C 0.0726(3) 0.6672(3) 0.3346(5) 0.079 Uani 1 1 d . . . . .
H7A H 0.045718 0.667303 0.397095 0.095 Uiso 1 1 calc R . . . .
H7B H 0.047576 0.667491 0.269759 0.095 Uiso 1 1 calc R . . . .
C8 C 0.1425(3) 0.7321(3) 0.3365(5) 0.079 Uani 1 1 d . . . . .
C9 C 0.1764(3) 0.7605(3) 0.2430(6) 0.082 Uani 1 1 d D U . . .
H9 H 0.157209 0.737966 0.177359 0.099 Uiso 0.5 1 calc R . P E 2
C10 C 0.2387(3) 0.8221(3) 0.2436(6) 0.086 Uani 1 1 d D . . . .
H10 H 0.262183 0.840268 0.178187 0.104 Uiso 0.5 1 calc R . P F 1
C11 C 0.2671(3) 0.8572(3) 0.3358(5) 0.073 Uani 1 1 d . . . . .
C12 C 0.2346(3) 0.8271(3) 0.4289(6) 0.085 Uani 1 1 d D . . . .
H12 H 0.255021 0.848739 0.494542 0.102 Uiso 0.5 1 calc R . P G 2
C13 C 0.1731(3) 0.7663(3) 0.4301(5) 0.078 Uani 1 1 d D . . . .
H13 H 0.151131 0.747340 0.496147 0.093 Uiso 0.5 1 calc R . P H 1
C14 C 0.3327(3) 0.9272(3) 0.3344(5) 0.085 Uani 1 1 d . . . . .
H14A H 0.333133 0.953751 0.397643 0.102 Uiso 1 1 calc R . . . .
H14B H 0.332419 0.952786 0.270290 0.102 Uiso 1 1 calc R . . . .
O1 O 0.0679(6) 0.4682(6) 0.1449(11) 0.153 Uani 0.5 1 d D U P I 1
O2 O 0.0934(4) 0.6090(4) 0.5153(10) 0.122 Uani 0.5 1 d D . P J 1
O3 O 0.1518(4) 0.7265(4) 0.1475(8) 0.109 Uani 0.5 1 d D U P K 1
O4 O 0.2671(5) 0.8648(5) 0.5210(8) 0.114 Uani 0.5 1 d D U P L 1
C15 C 0.0869(9) 0.5066(8) 0.0418(14) 0.158 Uani 0.5 1 d D U P I 1
H15A H 0.132834 0.548195 0.049047 0.189 Uiso 0.5 1 calc R . P I 1
H15B H 0.053302 0.521801 0.026025 0.189 Uiso 0.5 1 calc R . P I 1
C16 C 0.0883(10) 0.4626(8) -0.0529(17) 0.175 Uani 0.5 1 d D U P I 1
H16A H 0.100988 0.490159 -0.118315 0.262 Uiso 0.5 1 calc R . P I 1
H16B H 0.122233 0.448245 -0.038569 0.262 Uiso 0.5 1 calc R . P I 1
H16C H 0.042673 0.421841 -0.061599 0.262 Uiso 0.5 1 calc R . P I 1
C17 C 0.0992(7) 0.5767(7) 0.6107(11) 0.108 Uani 0.5 1 d D . P J 1
H17A H 0.139266 0.569416 0.608157 0.129 Uiso 0.5 1 calc R . P J 1
H17B H 0.056817 0.532405 0.625220 0.129 Uiso 0.5 1 calc R . P J 1
C18 C 0.1095(9) 0.6316(8) 0.6906(12) 0.133 Uani 0.5 1 d D . P J 1
H18A H 0.114561 0.617065 0.762030 0.200 Uiso 0.5 1 calc R . P J 1
H18B H 0.151125 0.674875 0.672246 0.200 Uiso 0.5 1 calc R . P J 1
H18C H 0.069591 0.638274 0.689120 0.200 Uiso 0.5 1 calc R . P J 1
C19 C 0.1911(7) 0.7579(7) 0.0506(12) 0.116 Uani 0.5 1 d D U P K 1
H19A H 0.237139 0.762244 0.055806 0.139 Uiso 0.5 1 calc R . P K 1
H19B H 0.197283 0.804482 0.041144 0.139 Uiso 0.5 1 calc R . P K 1
C20 C 0.1509(7) 0.7113(6) -0.0468(14) 0.121 Uani 0.5 1 d . U P K 1
H20A H 0.176856 0.731886 -0.112375 0.182 Uiso 0.5 1 calc R . P K 1
H20B H 0.145261 0.665373 -0.037202 0.182 Uiso 0.5 1 calc R . P K 1
H20C H 0.105526 0.707484 -0.051820 0.182 Uiso 0.5 1 calc R . P K 1
C21 C 0.2459(8) 0.8229(8) 0.6138(11) 0.129 Uani 0.5 1 d D U P L 1
H21A H 0.254961 0.784116 0.607409 0.154 Uiso 0.5 1 calc R . P L 1
H21B H 0.196376 0.804503 0.628798 0.154 Uiso 0.5 1 calc R . P L 1
C22 C 0.2894(8) 0.8721(9) 0.6958(13) 0.139 Uani 0.5 1 d D U P L 1
H22A H 0.279400 0.848866 0.765025 0.208 Uiso 0.5 1 calc R . P L 1
H22B H 0.337983 0.890007 0.677933 0.208 Uiso 0.5 1 calc R . P L 1
H22C H 0.279927 0.910210 0.699130 0.208 Uiso 0.5 1 calc R . P L 1
O7 O 0.0898(4) 0.4828(3) 0.5247(4) 0.064 Uani 0.5 1 d D . P M 2
O8 O 0.0692(4) 0.6000(4) 0.1496(5) 0.079 Uani 0.5 1 d D . P N 2
O9 O 0.1367(3) 0.7341(4) 0.5237(5) 0.070 Uani 0.5 1 d D . P O 2
O10 O 0.2739(3) 0.8513(3) 0.1501(5) 0.063 Uani 0.5 1 d D . P P 2
C23 C 0.0877(7) 0.5796(7) 0.0527(7) 0.087 Uani 0.5 1 d D . P N 2
H23A H 0.055911 0.530090 0.038566 0.104 Uiso 0.5 1 calc R . P N 2
H23B H 0.135221 0.587586 0.057273 0.104 Uiso 0.5 1 calc R . P N 2
C24 C 0.0823(7) 0.6238(7) -0.0355(7) 0.097 Uani 0.5 1 d D . P N 2
H24A H 0.094513 0.611759 -0.103988 0.145 Uiso 0.5 1 calc R . P N 2
H24B H 0.035063 0.615367 -0.038841 0.145 Uiso 0.5 1 calc R . P N 2
H24C H 0.113963 0.672566 -0.020232 0.145 Uiso 0.5 1 calc R . P N 2
C25 C 0.0982(6) 0.5194(5) 0.6211(6) 0.063 Uani 0.5 1 d D . P M 2
H25A H 0.055773 0.520697 0.638162 0.075 Uiso 0.5 1 calc R . P M 2
H25B H 0.136915 0.567260 0.614812 0.075 Uiso 0.5 1 calc R . P M 2
C26 C 0.1133(7) 0.4802(7) 0.7085(7) 0.083 Uani 0.5 1 d D . P M 2
H26A H 0.077604 0.431515 0.707362 0.124 Uiso 0.5 1 calc GR . P M 2
H26B H 0.113615 0.499921 0.778343 0.124 Uiso 0.5 1 calc GR . P M 2
H26C H 0.158349 0.484441 0.695356 0.124 Uiso 0.5 1 calc GR . P M 2
C27 C 0.1753(6) 0.7556(6) 0.6233(7) 0.080 Uani 0.5 1 d D . P O 2
H27A H 0.191770 0.804855 0.637137 0.096 Uiso 0.5 1 calc R . P O 2
H27B H 0.215536 0.748718 0.619949 0.096 Uiso 0.5 1 calc R . P O 2
C28 C 0.1268(8) 0.7118(7) 0.7089(9) 0.109 Uani 0.5 1 d D . P O 2
H28A H 0.150536 0.724486 0.777783 0.163 Uiso 0.5 1 calc R . P O 2
H28B H 0.087195 0.719113 0.711157 0.163 Uiso 0.5 1 calc R . P O 2
H28C H 0.110844 0.663253 0.694054 0.163 Uiso 0.5 1 calc R . P O 2
C29 C 0.2460(5) 0.8152(5) 0.0513(7) 0.064 Uani 0.5 1 d D . P P 2
H29A H 0.236690 0.767248 0.057418 0.077 Uiso 0.5 1 calc R . P P 2
H29B H 0.202122 0.813743 0.035077 0.077 Uiso 0.5 1 calc R . P P 2
C30 C 0.2949(5) 0.8502(6) -0.0330(9) 0.078 Uani 0.5 1 d . . P P 2
H30A H 0.306526 0.898525 -0.035155 0.118 Uiso 0.5 1 calc GR . P P 2
H30B H 0.274634 0.828164 -0.101227 0.118 Uiso 0.5 1 calc GR . P P 2
H30C H 0.336643 0.847717 -0.019825 0.118 Uiso 0.5 1 calc GR . P P 2
C39 C 0.2599(3) 0.9995(3) -0.0003(6) 0.100 Uani 1 1 d . . . . .
H39A H 0.285233 1.000339 -0.065382 0.120 Uiso 1 1 calc R . . . .
H39B H 0.286864 0.999024 0.061790 0.120 Uiso 1 1 calc R . . . .
C40 C 0.1910(3) 0.9342(3) 0.0002(5) 0.082 Uani 1 1 d . . . . .
C41 C 0.1564(3) 0.9051(3) 0.0946(5) 0.079 Uani 1 1 d D . . . .
H41 H 0.175654 0.928066 0.159953 0.095 Uiso 0.5 1 calc R . P Q 2
C42 C 0.0942(3) 0.8431(3) 0.0957(5) 0.083 Uani 1 1 d D . . . .
H42 H 0.071421 0.823624 0.161056 0.100 Uiso 0.5 1 calc R . P R 1
C43 C 0.0649(3) 0.8093(3) -0.0034(6) 0.088 Uani 1 1 d . . . . .
C44 C 0.0985(3) 0.8391(3) -0.0967(5) 0.081 Uani 1 1 d D . . . .
H44 H 0.078691 0.816696 -0.162123 0.097 Uiso 0.5 1 calc R . P S 2
C45 C 0.1605(3) 0.9013(3) -0.0986(6) 0.089 Uani 1 1 d D . . . .
H45 H 0.182201 0.921444 -0.164366 0.106 Uiso 0.5 1 calc R . P T 1
O5 O 0.0671(4) 0.8032(4) -0.1994(7) 0.103 Uani 0.5 1 d D . P U 1
O6 O 0.1850(4) 0.9411(4) 0.1784(7) 0.090 Uani 0.5 1 d D . P V 1
C31 C 0.0879(10) 0.8402(8) -0.3001(13) 0.139 Uani 0.5 1 d D . P U 1
H31A H 0.136116 0.853221 -0.316299 0.167 Uiso 0.5 1 calc R . P U 1
H31B H 0.085316 0.882924 -0.294929 0.167 Uiso 0.5 1 calc R . P U 1
C32 C 0.0406(8) 0.7947(10) -0.3892(10) 0.134 Uani 0.5 1 d D . P U 1
C37 C 0.1489(6) 0.9130(7) 0.2810(10) 0.096 Uani 0.5 1 d D . P V 1
H37A H 0.101043 0.904198 0.277383 0.116 Uiso 0.5 1 calc R . P V 1
H37B H 0.147630 0.869326 0.298489 0.116 Uiso 0.5 1 calc R . P V 1
C38 C 0.1889(7) 0.9662(7) 0.3617(10) 0.096 Uani 0.5 1 d . . P V 1
O11 O 0.1976(4) 0.9343(4) -0.1859(6) 0.094 Uani 0.5 1 d D . P W 2
O12 O 0.0601(4) 0.8163(4) 0.1968(7) 0.087 Uani 0.5 1 d D . P X 2
C33 C 0.0889(7) 0.8553(7) 0.2927(10) 0.100 Uani 0.5 1 d D . P X 2
H33A H 0.093932 0.901557 0.286270 0.119 Uiso 0.5 1 calc R . P X 2
H33B H 0.134763 0.860654 0.307000 0.119 Uiso 0.5 1 calc R . P X 2
C34 C 0.0362(7) 0.8126(7) 0.3865(10) 0.101 Uani 0.5 1 d . . P X 2
C35 C 0.1599(8) 0.9171(8) -0.2757(10) 0.112 Uani 0.5 1 d D . P W 2
H35 H 0.111943 0.885509 -0.281638 0.134 Uiso 0.5 1 calc R . P W 2
C36 C 0.2094(8) 0.9586(7) -0.3672(10) 0.116 Uani 0.5 1 d D . P W 2
C46 C 0.2729(5) 0.6064(5) 0.1902(10) 0.171 Uani 1 1 d . . . . .
C47 C 0.2732(4) 0.6664(5) 0.1830(11) 0.204 Uani 0.8333 1 d . . P Y 1
C49 C 0.2736(4) 0.6662(6) 0.4782(12) 0.198 Uani 0.8333 1 d . . P Z 1
C51 C -0.0591(5) 0.9403(5) 0.1467(10) 0.205 Uani 0.8333 1 d . . P A 1
N1 N 0.2732(4) 0.6664(5) 0.1830(11) 0.204 Uani 0.1667 1 d . . P Y .
N2 N 0.2736(4) 0.6662(6) 0.4782(12) 0.198 Uani 0.1667 1 d . . P Z .
N3 N -0.0591(5) 0.9403(5) 0.1467(10) 0.205 Uani 0.1667 1 d . . P A 2
C48 C 0.2737(4) 0.6078(4) 0.4653(13) 0.217 Uani 1 1 d . . . . .
C50 C -0.0006(4) 0.9410(4) 0.1406(12) 0.227 Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(8) . ?
C1 C6 1.374(8) . ?
C1 C14 1.535(8) 2_665 ?
C2 C3 1.396(8) . ?
C2 O1 1.442(11) . ?
C3 C4 1.430(8) . ?
C3 O8 1.354(8) . ?
C4 C5 1.380(8) . ?
C4 C7 1.511(8) . ?
C5 C6 1.389(8) . ?
C5 O2 1.308(10) . ?
C6 O7 1.418(8) . ?
C7 C8 1.515(8) . ?
C8 C9 1.370(8) . ?
C8 C13 1.383(8) . ?
C9 C10 1.389(8) . ?
C9 O3 1.379(10) . ?
C10 C11 1.365(8) . ?
C10 O10 1.383(8) . ?
C11 C12 1.365(8) . ?
C11 C14 1.523(8) . ?
C12 C13 1.371(8) . ?
C12 O4 1.402(9) . ?
C13 O9 1.408(8) . ?
O1 C15 1.493(15) . ?
O2 C17 1.439(13) . ?
O3 C19 1.461(13) . ?
O4 C21 1.422(13) . ?
C15 C16 1.555(15) . ?
C17 C18 1.512(14) . ?
C19 C20 1.568(18) . ?
C21 C22 1.467(14) . ?
O7 C25 1.421(9) . ?
O8 C23 1.432(10) . ?
O9 C27 1.458(10) . ?
O10 C29 1.443(10) . ?
C23 C24 1.532(12) . ?
C25 C26 1.546(11) . ?
C27 C28 1.495(12) . ?
C29 C30 1.440(13) . ?
C39 C40 1.507(8) . ?
C39 C43 1.517(8) 6_665 ?
C40 C41 1.388(8) . ?
C40 C45 1.430(9) . ?
C41 C42 1.393(8) . ?
C41 O6 1.286(8) . ?
C42 C43 1.435(9) . ?
C42 O12 1.448(9) . ?
C43 C44 1.372(8) . ?
C44 C45 1.393(8) . ?
C44 O5 1.497(9) . ?
C45 O11 1.352(9) . ?
O5 C31 1.456(18) . ?
O6 C37 1.484(12) . ?
C31 C32 1.528(15) . ?
C32 C38 1.55(2) 5_455 ?
C37 C38 1.479(17) . ?
O11 C35 1.345(15) . ?
O12 C33 1.438(12) . ?
C33 C34 1.603(17) . ?
C34 C36 1.62(2) 5_455 ?
C35 C36 1.544(14) . ?
C46 C47 1.359(10) 2_665 ?
C46 C47 1.346(10) . ?
C46 N1 1.346(10) . ?
C49 C48 1.360(10) 3_565 ?
C49 C48 1.322(11) . ?
C51 C50 1.307(12) . ?
C51 C50 1.346(12) 3_465 ?
N2 C48 1.322(11) . ?
N2 C48 1.360(10) 3_565 ?
N3 C50 1.307(12) . ?
N3 C50 1.346(12) 3_465 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.6(6) . . ?
C2 C1 C14 121.1(6) . 2_665 ?
C6 C1 C14 121.4(5) . 2_665 ?
C1 C2 C3 122.5(6) . . ?
C1 C2 O1 116.1(8) . . ?
C3 C2 O1 121.2(8) . . ?
C2 C3 C4 119.2(6) . . ?
O8 C3 C2 126.0(6) . . ?
O8 C3 C4 114.8(6) . . ?
C3 C4 C7 119.8(6) . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C7 122.8(6) . . ?
C4 C5 C6 121.1(6) . . ?
O2 C5 C4 115.6(7) . . ?
O2 C5 C6 122.9(7) . . ?
C1 C6 C5 122.0(6) . . ?
C1 C6 O7 119.0(6) . . ?
C5 C6 O7 118.9(6) . . ?
C4 C7 C8 113.1(5) . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 C13 117.7(6) . . ?
C13 C8 C7 122.2(5) . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 O3 120.8(7) . . ?
O3 C9 C10 118.7(7) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 O10 117.1(6) . . ?
O10 C10 C9 121.2(6) . . ?
C10 C11 C14 121.0(6) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 C14 121.5(5) . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 O4 114.8(7) . . ?
C13 C12 O4 123.5(7) . . ?
C8 C13 O9 115.2(5) . . ?
C12 C13 C8 121.0(6) . . ?
C12 C13 O9 123.7(6) . . ?
C11 C14 C1 113.2(5) . 3_565 ?
C2 O1 C15 117.7(10) . . ?
C5 O2 C17 114.3(8) . . ?
C9 O3 C19 118.6(9) . . ?
C12 O4 C21 112.1(9) . . ?
O1 C15 C16 112.9(13) . . ?
O2 C17 C18 99.1(12) . . ?
O3 C19 C20 108.8(11) . . ?
O4 C21 C22 101.6(13) . . ?
C6 O7 C25 119.5(6) . . ?
C3 O8 C23 114.4(7) . . ?
C13 O9 C27 116.8(6) . . ?
C10 O10 C29 118.6(7) . . ?
O8 C23 C24 106.2(8) . . ?
O7 C25 C26 106.3(8) . . ?
O9 C27 C28 106.5(9) . . ?
C30 C29 O10 109.1(8) . . ?
C40 C39 C43 114.3(5) . 6_665 ?
C41 C40 C39 121.3(6) . . ?
C41 C40 C45 119.2(5) . . ?
C45 C40 C39 119.4(6) . . ?
C40 C41 C42 121.5(6) . . ?
O6 C41 C40 114.8(6) . . ?
O6 C41 C42 123.7(7) . . ?
C41 C42 C43 119.0(6) . . ?
C41 C42 O12 118.7(6) . . ?
C43 C42 O12 122.3(6) . . ?
C42 C43 C39 118.0(6) . 5_455 ?
C44 C43 C39 122.8(7) . 5_455 ?
C44 C43 C42 119.2(6) . . ?
C43 C44 C45 122.2(6) . . ?
C43 C44 O5 118.5(6) . . ?
C45 C44 O5 119.3(6) . . ?
C44 C45 C40 118.8(6) . . ?
O11 C45 C40 114.6(6) . . ?
O11 C45 C44 126.6(7) . . ?
C31 O5 C44 120.8(9) . . ?
C41 O6 C37 116.7(9) . . ?
O5 C31 C32 109.8(13) . . ?
C31 C32 C38 107.8(13) . 5_455 ?
C38 C37 O6 105.6(10) . . ?
C37 C38 C32 149.6(12) . 6_665 ?
C35 O11 C45 113.3(9) . . ?
C33 O12 C42 119.9(8) . . ?
O12 C33 C34 106.2(11) . . ?
C33 C34 C36 124.1(11) . 5_455 ?
O11 C35 C36 106.9(12) . . ?
C47 C46 C47 119.0(10) . 2_665 ?
C46 C47 C46 120.1(9) . 3_565 ?
C48 C49 C48 118.2(9) . 3_565 ?
C50 C51 C50 118.5(10) . 3_465 ?
C46 N1 C46 120.1(9) . 3_565 ?
C48 N2 C48 118.2(9) . 3_565 ?
C50 N3 C50 118.5(10) . 3_465 ?
C49 C48 C49 118.9(10) . 2_665 ?
C51 C50 C51 120.8(10) . 2_675 ?
N3 C50 C51 120.8(10) . 2_675 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.667 0.333 0.178 158 35 ' '
2 0.000 0.000 0.500 177 39 ' '
3 0.333 0.667 0.822 158 35 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.606(4)
2 0.394(4)

####################################################################### 
# 
# 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_190709_p6_3_0ma
_database_code_depnum_ccdc_archive 'CCDC 1958825'
loop_
_audit_author_name
_audit_author_address
'Zhu Weijie'
;Zhejiang University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 O12, 3(C5 H6 S)'
_chemical_formula_sum            'C81 H102 O12 S3'
_chemical_formula_weight         1363.80
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.421(8)
_cell_length_b                   12.544(4)
_cell_length_c                   26.222(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.116(9)
_cell_angle_gamma                90
_cell_volume                     7467(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.141
_cell_measurement_theta_min      2.782
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0901 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.8707. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33476
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6535
_reflns_number_total             8204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1311
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3430
_refine_ls_wR_factor_ref         0.3516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S40-C43 = S40-C42
 1.7 with sigma of 0.02
 C44-C43 = C44-C41 = C42-C41
 1.39 with sigma of 0.02
 S50-C51 = S50-C54
 1.7 with sigma of 0.02
 C54-C53 = C53-C4AA = C4AA-C51
 1.39 with sigma of 0.02
 C43-C42
 2.5 with sigma of 0.02
 C44-C42
 2.5 with sigma of 0.02
 S39-C35 = S39-C0AA
 1.7 with sigma of 0.02
 C35-C1AA = C2AA-C1AA = C2AA-C0AA
 1.39 with sigma of 0.02
 S40-C41
 2.5 with sigma of 0.02
 C3AA-C1AA
 1.5 with sigma of 0.02
 C51-S50 = C51-C4AA
 1.39 with sigma of 0.02
 S50-C54 = S50-C51
 1.7 with sigma of 0.02
 C54-C53
 1.39 with sigma of 0.02
 C5AA-C4AA
 1.5 with sigma of 0.02
 C57-C44
 1.5 with sigma of 0.02
 C35-C3AA \\sim C3AA-C2AA
 with sigma of 0.02
 C53-C5AA \\sim C5AA-C51
 with sigma of 0.02
 C41-C57 \\sim C57-C43
 with sigma of 0.02
3. Restrained planarity
 C3AA, C1AA, C2AA, C35
 with sigma of 0.1
 C3AA, C35, S39, C1AA, C0AA, C2AA
 with sigma of 0.1
 C51, S50, C54, C53, C4AA
 with sigma of 0.1
 C5AA, C4AA, C53, C54, S50, C51
 with sigma of 0.1
 C57, C44, C41, C42, S40, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S50 \\sim C51 \\sim C4AA \\sim C53 \\sim C54: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C42 \\sim S40 \\sim C43 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C3AA \\sim C35 \\sim S39 \\sim C1AA \\sim C0AA \\sim C2AA: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
S50 \\sim C54 \\sim C51 \\sim C53 \\sim C4AA: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C5AA \\sim S50 \\sim C51 \\sim C54 \\sim C4AA \\sim C53: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C57 \\sim C44 \\sim C41 \\sim C42 \\sim S40 \\sim C43: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(S40) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C57) \\sim Ueq, : with sigma of 0.005
and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C35(0.5) H35(0.5) S39(0.5) S40(0.5) C41(0.5) H41(0.5) C42(0.5)
 H42(0.5) C43(0.5) H43(0.5) C44(0.5) S50(0.5) C51(0.5) H51(0.5) C4AA(0.5)
 C53(0.5) H53(0.5) C54(0.5) H54(0.5) C0AA(0.5) H0AA(0.5) C1AA(0.5) C2AA(0.5)
 H2AA(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C30(H30A,H30B), C32(H32A,H32B)
6.b Me refined with riding coordinates:
 C57(H57A,H57B,H57C)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C26(H26), C29(H29), C35(H35), C41(H41),
 C42(H42), C43(H43), C51(H51), C53(H53), C54(H54), C0AA(H0AA), C2AA(H2AA)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C3AA(H3AA,H3AB,H3AC),
 C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.27901(15) 0.1527(3) 0.18188(16) 0.0426(8) Uani 1 1 d . . . . .
O2 O 0.33702(14) 0.5337(3) 0.31026(15) 0.0375(8) Uani 1 1 d . . . . .
O3 O 0.42967(16) 0.1572(3) 0.4120(2) 0.0537(10) Uani 1 1 d . . . . .
O4 O 0.55199(13) 0.5300(2) 0.45516(14) 0.0316(7) Uani 1 1 d . . . . .
O5 O 0.63790(14) 0.1554(3) 0.46037(16) 0.0373(8) Uani 1 1 d . . . . .
O6 O 0.72197(17) 0.5288(3) 0.41974(19) 0.0486(9) Uani 1 1 d . . . . .
C1 C 0.24544(18) 0.3385(4) 0.1116(2) 0.0334(10) Uani 1 1 d . . . . .
H1A H 0.218285 0.400188 0.094654 0.040 Uiso 1 1 calc R . . . .
H1B H 0.220951 0.273228 0.095710 0.040 Uiso 1 1 calc R . . . .
C2 C 0.27705(17) 0.3397(4) 0.1814(2) 0.0308(9) Uani 1 1 d . . . . .
C3 C 0.29336(18) 0.2463(4) 0.2155(2) 0.0325(10) Uani 1 1 d . . . . .
C4 C 0.32155(18) 0.2498(4) 0.2797(2) 0.0324(9) Uani 1 1 d . . . . .
H4 H 0.331104 0.185062 0.302183 0.039 Uiso 1 1 calc R . . . .
C5 C 0.33570(17) 0.3461(4) 0.3108(2) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.32105(18) 0.4404(4) 0.2769(2) 0.0305(9) Uani 1 1 d . . . . .
C7 C 0.29104(18) 0.4369(4) 0.2129(2) 0.0313(9) Uani 1 1 d . . . . .
H7 H 0.279903 0.501650 0.190236 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2986(2) 0.0545(4) 0.2142(3) 0.0433(12) Uani 1 1 d . . . . .
H8A H 0.280677 0.042727 0.237611 0.052 Uiso 1 1 calc R . . . .
H8B H 0.341965 0.054854 0.243417 0.052 Uiso 1 1 calc R . . . .
C9 C 0.2797(3) -0.0331(5) 0.1663(3) 0.0555(15) Uani 1 1 d . . . . .
H9A H 0.236730 -0.032586 0.137583 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.292475 -0.102483 0.186936 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.297802 -0.020668 0.143460 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.3281(2) 0.6313(4) 0.2776(2) 0.0389(11) Uani 1 1 d . . . . .
H10A H 0.285550 0.642787 0.246250 0.047 Uiso 1 1 calc R . . . .
H10B H 0.348780 0.628908 0.256540 0.047 Uiso 1 1 calc R . . . .
C11 C 0.3523(2) 0.7193(4) 0.3243(3) 0.0487(13) Uani 1 1 d . . . . .
H11A H 0.348256 0.787411 0.303948 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.394064 0.705711 0.355803 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.330541 0.722382 0.343775 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.36828(18) 0.3472(4) 0.3809(2) 0.0326(9) Uani 1 1 d . . . . .
H12A H 0.357941 0.412469 0.394114 0.039 Uiso 1 1 calc R . . . .
H12B H 0.356541 0.284602 0.394614 0.039 Uiso 1 1 calc R . . . .
C13 C 0.43204(18) 0.3445(4) 0.40878(19) 0.0304(9) Uani 1 1 d . . . . .
C14 C 0.4620(2) 0.2489(4) 0.4249(2) 0.0357(10) Uani 1 1 d . . . . .
C15 C 0.5202(2) 0.2490(4) 0.4543(2) 0.0341(10) Uani 1 1 d . . . . .
H15 H 0.541167 0.183491 0.467692 0.041 Uiso 1 1 calc R . . . .
C16 C 0.55086(18) 0.3434(3) 0.46556(18) 0.0275(8) Uani 1 1 d . . . . .
C17 C 0.52042(18) 0.4391(3) 0.44548(18) 0.0265(8) Uani 1 1 d . . . . .
C18 C 0.46183(18) 0.4387(3) 0.41869(18) 0.0277(9) Uani 1 1 d . . . . .
H18 H 0.440782 0.504129 0.406464 0.033 Uiso 1 1 calc R . . . .
C19 C 0.4562(3) 0.0588(5) 0.4194(4) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.488657 0.048312 0.463182 0.099 Uiso 1 1 calc R . . . .
H19B H 0.472854 0.055792 0.394362 0.099 Uiso 1 1 calc R . . . .
C20 C 0.4114(3) -0.0263(5) 0.3996(4) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.379361 -0.015446 0.356321 0.132 Uiso 1 1 calc GR . . . .
H20B H 0.395535 -0.023660 0.425080 0.132 Uiso 1 1 calc GR . . . .
H20C H 0.429637 -0.095995 0.404392 0.132 Uiso 1 1 calc GR . . . .
C21 C 0.5212(2) 0.6276(3) 0.4327(2) 0.0355(10) Uani 1 1 d . . . . .
H21A H 0.501769 0.644710 0.454118 0.043 Uiso 1 1 calc R . . . .
H21B H 0.490382 0.621334 0.388119 0.043 Uiso 1 1 calc R . . . .
C22 C 0.5631(3) 0.7145(4) 0.4434(3) 0.0527(14) Uani 1 1 d . . . . .
H22A H 0.581271 0.698452 0.421085 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.593763 0.719983 0.487587 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.541734 0.782264 0.428645 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.61497(18) 0.3432(4) 0.50392(19) 0.0305(9) Uani 1 1 d . . . . .
H23A H 0.628249 0.279708 0.530964 0.037 Uiso 1 1 calc R . . . .
H23B H 0.628380 0.406890 0.530810 0.037 Uiso 1 1 calc R . . . .
C24 C 0.64653(17) 0.3427(3) 0.46884(18) 0.0274(9) Uani 1 1 d . . . . .
C25 C 0.66000(17) 0.2473(3) 0.45015(18) 0.0290(9) Uani 1 1 d . . . . .
C26 C 0.69451(17) 0.2473(4) 0.42470(19) 0.0303(9) Uani 1 1 d . . . . .
H26 H 0.703505 0.181233 0.414099 0.036 Uiso 1 1 calc R . . . .
C27 C 0.71548(17) 0.3420(4) 0.41493(18) 0.0299(9) Uani 1 1 d . . . . .
C28 C 0.7007(2) 0.4374(4) 0.4312(2) 0.0351(10) Uani 1 1 d . . . . .
C29 C 0.66722(19) 0.4371(4) 0.4586(2) 0.0332(10) Uani 1 1 d . . . . .
H29 H 0.658948 0.503144 0.469916 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6498(2) 0.0580(4) 0.4405(3) 0.0468(13) Uani 1 1 d . . . . .
H30A H 0.692709 0.045114 0.463413 0.056 Uiso 1 1 calc R . . . .
H30B H 0.633314 0.060812 0.395885 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6199(4) -0.0291(5) 0.4541(5) 0.082(3) Uani 1 1 d . . . . .
H31A H 0.577225 -0.016841 0.429501 0.124 Uiso 1 1 calc GR . . . .
H31B H 0.634998 -0.027767 0.497964 0.124 Uiso 1 1 calc GR . . . .
H31C H 0.628111 -0.098730 0.443558 0.124 Uiso 1 1 calc GR . . . .
C32 C 0.7039(3) 0.6289(4) 0.4296(3) 0.0599(16) Uani 1 1 d . . . . .
H32A H 0.718267 0.637412 0.473437 0.072 Uiso 1 1 calc R . . . .
H32B H 0.660447 0.635004 0.403986 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7318(4) 0.7134(5) 0.4106(4) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.712767 0.710760 0.365935 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.774007 0.698759 0.431531 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.726449 0.784404 0.422368 0.124 Uiso 1 1 calc GR . . . .
C35 C 0.4661(6) 0.4856(17) 0.1894(7) 0.143(5) Uani 0.5 1 d D U P A -1
H35 H 0.462508 0.489893 0.151247 0.172 Uiso 0.5 1 calc R . P A -1
S39 S 0.41298(19) 0.4825(8) 0.2023(2) 0.139(3) Uani 0.5 1 d D U P A -1
S40 S 0.4232(8) 0.8167(16) 0.2300(9) 0.305(8) Uani 0.5 1 d D U P B -1
C41 C 0.5176(17) 0.762(2) 0.251(3) 0.303(9) Uani 0.5 1 d D U P B -1
H41 H 0.551398 0.721597 0.261746 0.363 Uiso 0.5 1 calc R U P B -1
C42 C 0.4670(19) 0.7102(18) 0.242(4) 0.309(9) Uani 0.5 1 d D U P B -1
H42 H 0.459889 0.636378 0.243274 0.370 Uiso 0.5 1 calc R U P B -1
C43 C 0.4718(17) 0.9120(19) 0.241(3) 0.301(9) Uani 0.5 1 d D U P B -1
H43 H 0.467165 0.985541 0.246346 0.361 Uiso 0.5 1 calc R U P B -1
C44 C 0.5179(14) 0.871(2) 0.2429(16) 0.298(9) Uani 0.5 1 d D U P B -1
S50 S 0.5468(2) 0.2005(9) 0.2073(2) 0.143(3) Uani 0.5 1 d D U P C -1
C51 C 0.4824(6) 0.2028(19) 0.1954(8) 0.141(5) Uani 0.5 1 d D U P C -1
H51 H 0.447580 0.201303 0.154857 0.170 Uiso 0.5 1 calc R . P C -1
C4AA C 0.4796(6) 0.2072(14) 0.2474(6) 0.138(4) Uani 0.5 1 d D U P C -1
C53 C 0.5363(5) 0.204(2) 0.3003(7) 0.135(5) Uani 0.5 1 d D U P C -1
H53 H 0.545241 0.201493 0.340907 0.162 Uiso 0.5 1 calc R . P C -1
C54 C 0.5791(6) 0.203(2) 0.2861(5) 0.125(4) Uani 0.5 1 d D U P C -1
H54 H 0.620450 0.204824 0.316103 0.150 Uiso 0.5 1 calc R . P C -1
C0AA C 0.4498(5) 0.472(2) 0.2811(5) 0.119(4) Uani 0.5 1 d D U P A -1
H0AA H 0.435298 0.467231 0.306499 0.143 Uiso 0.5 1 calc R . P A -1
C1AA C 0.5173(5) 0.4804(15) 0.2490(6) 0.132(4) Uani 0.5 1 d D U P A -1
C2AA C 0.5105(6) 0.474(2) 0.2971(6) 0.129(4) Uani 0.5 1 d D U P . .
H2AA H 0.543489 0.470121 0.338716 0.155 Uiso 0.5 1 calc R . P A .
C3AA C 0.5746(7) 0.480(2) 0.2543(8) 0.152(7) Uani 0.5 1 d D U P A -1
H3AA H 0.580203 0.410323 0.241211 0.228 Uiso 0.5 1 calc GR . P A -1
H3AB H 0.606978 0.492900 0.297250 0.228 Uiso 0.5 1 calc GR . P A -1
H3AC H 0.574246 0.535829 0.228053 0.228 Uiso 0.5 1 calc GR . P A -1
C57 C 0.5638(17) 0.928(3) 0.244(2) 0.265(13) Uani 0.5 1 d D U P B -1
H57A H 0.591451 0.877171 0.244935 0.398 Uiso 0.5 1 calc R U P B -1
H57B H 0.546557 0.972557 0.207120 0.398 Uiso 0.5 1 calc R U P B -1
H57C H 0.584755 0.973108 0.280818 0.398 Uiso 0.5 1 calc R U P B -1
C5AA C 0.4238(7) 0.213(3) 0.2444(9) 0.162(8) Uani 0.5 1 d D U P C -1
H5AA H 0.407181 0.285234 0.231601 0.242 Uiso 0.5 1 calc GR . P C -1
H5AB H 0.431898 0.197792 0.285047 0.242 Uiso 0.5 1 calc GR . P C -1
H5AC H 0.395621 0.161267 0.214444 0.242 Uiso 0.5 1 calc GR . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.387(5) . ?
O1 C8 1.418(6) . ?
O2 C6 1.378(5) . ?
O2 C10 1.434(6) . ?
O3 C14 1.374(5) . ?
O3 C19 1.389(8) . ?
O4 C17 1.366(5) . ?
O4 C21 1.415(5) . ?
O5 C25 1.397(5) . ?
O5 C30 1.435(6) . ?
O6 C28 1.394(5) . ?
O6 C32 1.426(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(6) . ?
C1 C27 1.571(6) 2_655 ?
C2 C3 1.388(7) . ?
C2 C7 1.399(6) . ?
C3 C4 1.404(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.397(6) . ?
C5 C12 1.528(6) . ?
C6 C7 1.396(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.500(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.469(6) . ?
C13 C14 1.380(6) . ?
C13 C18 1.375(6) . ?
C14 C15 1.327(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 C17 1.387(6) . ?
C16 C23 1.456(6) . ?
C17 C18 1.345(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.484(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.577(6) . ?
C24 C25 1.418(6) . ?
C24 C29 1.403(6) . ?
C25 C26 1.431(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(6) . ?
C27 C28 1.404(7) . ?
C28 C29 1.447(7) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.545(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 0.9500 . ?
C35 S39 1.670(15) . ?
C35 C1AA 1.397(15) . ?
C35 H2AA 0.66(3) 2_655 ?
S39 C0AA 1.723(12) . ?
S40 C42 1.702(18) . ?
S40 C43 1.686(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.437(17) . ?
C41 C44 1.374(18) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.349(19) . ?
C44 C57 1.433(19) . ?
S50 C51 1.615(10) . ?
S50 C54 1.734(10) . ?
C51 H51 0.9500 . ?
C51 C4AA 1.408(12) . ?
C4AA C53 1.387(15) . ?
C4AA C5AA 1.489(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.418(12) . ?
C54 H54 0.9500 . ?
C0AA H0AA 0.9500 . ?
C0AA C2AA 1.471(14) . ?
C1AA C2AA 1.379(14) . ?
C1AA C3AA 1.498(15) . ?
C2AA H2AA 0.9500 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 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
C3 O1 C8 118.6(4) . . ?
C6 O2 C10 117.3(4) . . ?
C14 O3 C19 119.6(4) . . ?
C17 O4 C21 118.5(3) . . ?
C25 O5 C30 114.9(4) . . ?
C28 O6 C32 117.1(4) . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C2 C1 C27 117.5(3) . 2_655 ?
C27 C1 H1A 107.9 2_655 . ?
C27 C1 H1B 107.9 2_655 . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 120.0(4) . . ?
O1 C3 C2 115.5(4) . . ?
O1 C3 C4 124.0(4) . . ?
C2 C3 C4 120.5(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C12 119.9(4) . . ?
C6 C5 C12 121.6(4) . . ?
O2 C6 C5 116.1(4) . . ?
O2 C6 C7 123.6(4) . . ?
C7 C6 C5 120.3(4) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
O1 C8 C9 107.1(5) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 110.3 . . ?
O2 C10 H10B 110.3 . . ?
O2 C10 C11 106.9(4) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.8 . . ?
C5 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C5 109.2(4) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C14 C13 C12 120.7(4) . . ?
C18 C13 C12 119.3(4) . . ?
C18 C13 C14 120.0(4) . . ?
O3 C14 C13 117.4(4) . . ?
C15 C14 O3 123.0(4) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 C23 119.9(4) . . ?
C17 C16 C23 120.0(4) . . ?
O4 C17 C16 117.9(4) . . ?
C18 C17 O4 123.2(4) . . ?
C18 C17 C16 118.9(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
O3 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
O3 C19 C20 108.9(6) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.7 . . ?
O4 C21 H21B 109.7 . . ?
O4 C21 C22 109.7(4) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 108.2 . . ?
C16 C23 H23B 108.2 . . ?
C16 C23 C24 116.2(3) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C25 C24 C23 122.7(4) . . ?
C29 C24 C23 121.4(4) . . ?
C29 C24 C25 115.7(4) . . ?
O5 C25 C24 113.9(4) . . ?
O5 C25 C26 124.1(4) . . ?
C24 C25 C26 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C1 120.5(4) . 2_655 ?
C28 C27 C1 122.9(4) . 2_655 ?
C28 C27 C26 116.6(4) . . ?
O6 C28 C27 114.0(4) . . ?
O6 C28 C29 124.6(4) . . ?
C27 C28 C29 121.4(4) . . ?
C24 C29 C28 122.3(4) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
O5 C30 H30A 110.7 . . ?
O5 C30 H30B 110.7 . . ?
O5 C30 C31 105.3(5) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 110.7 . . ?
O6 C32 H32B 110.7 . . ?
O6 C32 C33 105.1(5) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H35 C35 H2AA 25.4 . 2_655 ?
S39 C35 H35 128.8 . . ?
S39 C35 H2AA 111.9(19) . 2_655 ?
C1AA C35 H35 128.8 . . ?
C1AA C35 S39 102.5(11) . . ?
C1AA C35 H2AA 139(3) . 2_655 ?
C35 S39 C0AA 104.7(7) . . ?
C43 S40 C42 96.9(12) . . ?
C42 C41 H41 119.5 . . ?
C44 C41 H41 119.5 . . ?
C44 C41 C42 120.9(18) . . ?
S40 C42 H42 129.5 . . ?
C41 C42 S40 100.9(11) . . ?
C41 C42 H42 129.5 . . ?
S40 C43 H43 124.2 . . ?
C44 C43 S40 111.7(16) . . ?
C44 C43 H43 124.2 . . ?
C41 C44 C57 124.7(18) . . ?
C43 C44 C41 107.4(19) . . ?
C43 C44 C57 127.5(16) . . ?
C51 S50 C54 90.1(8) . . ?
S50 C51 H51 121.2 . . ?
C4AA C51 S50 117.5(12) . . ?
C4AA C51 H51 121.2 . . ?
C51 C4AA C5AA 124.2(11) . . ?
C53 C4AA C51 109.2(12) . . ?
C53 C4AA C5AA 126.6(11) . . ?
C4AA C53 H53 124.2 . . ?
C4AA C53 C54 111.5(13) . . ?
C54 C53 H53 124.2 . . ?
S50 C54 H54 124.2 . . ?
C53 C54 S50 111.6(11) . . ?
C53 C54 H54 124.2 . . ?
S39 C0AA H0AA 130.7 . . ?
C2AA C0AA S39 98.6(8) . . ?
C2AA C0AA H0AA 130.7 . . ?
C35 C1AA C3AA 116.6(11) . . ?
C2AA C1AA C35 117.4(12) . . ?
C2AA C1AA C3AA 126.0(11) . . ?
C0AA C2AA H2AA 121.6 . . ?
C1AA C2AA C0AA 116.8(12) . . ?
C1AA C2AA H2AA 121.6 . . ?
C1AA C3AA H3AA 109.5 . . ?
C1AA C3AA H3AB 109.5 . . ?
C1AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C44 C57 H57A 109.5 . . ?
C44 C57 H57B 109.5 . . ?
C44 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C4AA C5AA H5AA 109.5 . . ?
C4AA C5AA H5AB 109.5 . . ?
C4AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190703_zwj_p6_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1958824'
loop_
_audit_author_name
_audit_author_address
'Zhu Weijie'
;Zhejiang University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 O12, 3(C5 H6 S)'
_chemical_formula_sum            'C81 H100 O12 S3'
_chemical_formula_weight         1361.78
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.179(3)
_cell_length_b                   12.5194(12)
_cell_length_c                   25.143(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.830(3)
_cell_angle_gamma                90
_cell_volume                     7421.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.7981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5781
_reflns_number_total             7577
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1233
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3078
_refine_ls_wR_factor_ref         0.3198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S40-C43 = S40-C42
 1.7 with sigma of 0.02
 C44-C43 = C44-C41 = C42-C41
 1.39 with sigma of 0.02
 C50-C51 = C50-C54
 1.7 with sigma of 0.02
 C54-S53 = S53-C4AA = C4AA-C51
 1.39 with sigma of 0.02
 C43-C42
 2.5 with sigma of 0.02
 C44-C42
 2.5 with sigma of 0.02
 C39-C35 = C39-C0AA
 1.7 with sigma of 0.02
 C35-C1AA = S2AA-C1AA = S2AA-C0AA
 1.39 with sigma of 0.02
 S40-C41
 2.5 with sigma of 0.02
 C51-C50 = C51-C4AA
 1.39 with sigma of 0.02
 C50-C54 = C50-C51
 1.7 with sigma of 0.02
 C54-S53
 1.39 with sigma of 0.02
 S53-C4AA = S53-C54 = S2AA-C1AA = S2AA-C0AA
 1.7 with sigma of 0.02
 C51-C4AA = C51-C50 = C54-C50 = C39-C35 = C35-C1AA = C39-C0AA
 1.39 with sigma of 0.02
 C39-C35 = C35-C1AA = C39-C0AA
 1.39 with sigma of 0.02
 C35-C0AA
 2.4 with sigma of 0.02
 S2AA-C35
 2.6 with sigma of 0.02
 C54-C4AA
 2.4 with sigma of 0.02
 C1AA-C0AA
 2.5 with sigma of 0.02
 C3AA-C1AA
 1.5 with sigma of 0.02
 S2AA-C3AA
 2.5 with sigma of 0.02
 S40-C5AA
 2.6 with sigma of 0.02
 C5AA-C43
 1.5 with sigma of 0.02
 S53-S2AA
 3 with sigma of 0.01
3. Restrained planarity
 C35, C39, C1AA, C0AA, S2AA
 with sigma of 0.1
 C51, C50, C54, S53, C4AA
 with sigma of 0.1
 C4AA, S53, C54, C50, C51
 with sigma of 0.1
 C44, C41, C42, S40, C43
 with sigma of 0.1
 S2AA, C0AA, C39, C35, C1AA
 with sigma of 0.1
 S40, C42, C41, C44, C43
 with sigma of 0.1
 C2AA, C4AA, S53, C54, C50, C51
 with sigma of 0.1
 C3AA, C1AA, S2AA, C0AA, C39, C35
 with sigma of 0.1
 C5AA, C43, C44, C41, C42, S40
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C4AA \\sim S53 \\sim C54: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C42 \\sim S40 \\sim C43 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C35 \\sim C39 \\sim C1AA \\sim C0AA \\sim S2AA: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C50 \\sim C54 \\sim C51 \\sim S53 \\sim C4AA: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C50 \\sim C51 \\sim C54 \\sim C4AA \\sim S53: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C44 \\sim C41 \\sim C42 \\sim S40 \\sim C43: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C42 \\sim C41 \\sim C44 \\sim C43 \\sim S40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C2AA \\sim C4AA \\sim S53 \\sim C54 \\sim C50 \\sim C51: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C3AA \\sim C1AA \\sim S2AA \\sim C0AA \\sim C39 \\sim C35: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C5AA \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C42) \\sim Ueq, Uanis(S40) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C1AA) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(S2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(S53)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, : with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: C35(0.5) H35(0.5) C39(0.5) H39(0.5) S40(0.5) C41(0.5) H41(0.5)
 C42(0.5) H42(0.5) C43(0.5) C44(0.5) H44(0.5) C50(0.5) H50(0.5) C51(0.5)
 H51(0.5) C4AA(0.5) S53(0.5) C54(0.5) H54(0.5) C0AA(0.5) H0AA(0.5) C1AA(0.5)
 S2AA(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C3AA(0.5) H3AA(0.5)
 H3AB(0.5) H3AC(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C30(H30A,H30B), C32(H32A,H32B)
6.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,H5AB,H5AC)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C26(H26), C29(H29), C35(H35), C39(H39),
 C41(H41), C42(H42), C44(H44), C50(H50), C51(H51), C54(H54), C0AA(H0AA)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.278860 0.152040 0.183340 0.0520(8) Uani 1 1 d . . . . .
O2 O 0.337440 0.534150 0.310200 0.0494(8) Uani 1 1 d . . . . .
O3 O 0.429510 0.157530 0.412040 0.0611(9) Uani 1 1 d . . . . .
O4 O 0.552840 0.530530 0.456280 0.0416(7) Uani 1 1 d . . . . .
O5 O 0.639010 0.155670 0.462090 0.0463(7) Uani 1 1 d . . . . .
O6 O 0.723300 0.528150 0.419290 0.0605(9) Uani 1 1 d . . . . .
C1 C 0.245080 0.337320 0.112620 0.0423(9) Uani 1 1 d . . . . .
H1A H 0.221977 0.271378 0.098500 0.051 Uiso 1 1 calc R . . . .
H1B H 0.218825 0.398967 0.097113 0.051 Uiso 1 1 calc R . . . .
C2 C 0.276820 0.339590 0.182330 0.0389(9) Uani 1 1 d . . . . .
C3 C 0.293050 0.246130 0.216370 0.0410(9) Uani 1 1 d . . . . .
C4 C 0.321290 0.249890 0.280360 0.0417(9) Uani 1 1 d . . . . .
H4 H 0.330616 0.185128 0.303018 0.050 Uiso 1 1 calc R . . . .
C5 C 0.335890 0.346300 0.311260 0.0387(9) Uani 1 1 d . . . . .
C6 C 0.321210 0.440440 0.277460 0.0402(9) Uani 1 1 d . . . . .
C7 C 0.290960 0.436610 0.213310 0.0403(9) Uani 1 1 d . . . . .
H7 H 0.279926 0.501348 0.190600 0.048 Uiso 1 1 calc R . . . .
C8 C 0.300050 0.054150 0.216130 0.0551(12) Uani 1 1 d . . . . .
H8A H 0.283850 0.041190 0.243167 0.066 Uiso 1 1 calc R . . . .
H8B H 0.341880 0.056973 0.241732 0.066 Uiso 1 1 calc R . . . .
C9 C 0.282610 -0.033380 0.168990 0.0652(14) Uani 1 1 d . . . . .
H9A H 0.241164 -0.035100 0.143902 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.296280 -0.102235 0.189736 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.299046 -0.019721 0.142680 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.329340 0.631140 0.277290 0.0516(11) Uani 1 1 d . . . . .
H10A H 0.288388 0.644324 0.249574 0.062 Uiso 1 1 calc R . . . .
H10B H 0.348199 0.627099 0.252309 0.062 Uiso 1 1 calc R . . . .
C11 C 0.354970 0.720050 0.323980 0.0603(13) Uani 1 1 d . . . . .
H11A H 0.349400 0.788433 0.302749 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.395644 0.706955 0.350520 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.336468 0.722355 0.348915 0.091 Uiso 1 1 calc GR . . . .
C12 C 0.368050 0.348280 0.381140 0.0421(9) Uani 1 1 d . . . . .
H12A H 0.357743 0.413990 0.395256 0.051 Uiso 1 1 calc R . . . .
H12B H 0.356062 0.286354 0.396447 0.051 Uiso 1 1 calc R . . . .
C13 C 0.431920 0.344840 0.408590 0.0382(9) Uani 1 1 d . . . . .
C14 C 0.461910 0.249450 0.425310 0.0431(9) Uani 1 1 d . . . . .
C15 C 0.520780 0.249550 0.455010 0.0415(9) Uani 1 1 d . . . . .
H15 H 0.540618 0.183617 0.467602 0.050 Uiso 1 1 calc R . . . .
C16 C 0.551340 0.344280 0.466720 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.521210 0.439370 0.446330 0.0351(8) Uani 1 1 d . . . . .
C18 C 0.462440 0.439390 0.419000 0.0370(8) Uani 1 1 d . . . . .
H18 H 0.442613 0.505405 0.407139 0.044 Uiso 1 1 calc R . . . .
C19 C 0.455680 0.059270 0.419260 0.094(2) Uani 1 1 d . . . . .
H19A H 0.485188 0.048817 0.462651 0.112 Uiso 1 1 calc R . . . .
H19B H 0.474015 0.055956 0.393735 0.112 Uiso 1 1 calc R . . . .
C20 C 0.411010 -0.026630 0.399800 0.092(2) Uani 1 1 d . . . . .
H20A H 0.381302 -0.014144 0.357284 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.394340 -0.024868 0.426531 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.428389 -0.096641 0.402952 0.138 Uiso 1 1 calc GR . . . .
C21 C 0.522120 0.627740 0.432730 0.0455(10) Uani 1 1 d . . . . .
H21A H 0.500690 0.645207 0.453931 0.055 Uiso 1 1 calc R . . . .
H21B H 0.494865 0.620456 0.388343 0.055 Uiso 1 1 calc R . . . .
C22 C 0.564270 0.714530 0.443410 0.0631(13) Uani 1 1 d . . . . .
H22A H 0.583872 0.698254 0.420550 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.592009 0.718961 0.487268 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.544411 0.782964 0.429375 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.615640 0.343540 0.504900 0.0402(9) Uani 1 1 d . . . . .
H23A H 0.627655 0.407299 0.531745 0.048 Uiso 1 1 calc R . . . .
H23B H 0.627222 0.279901 0.531823 0.048 Uiso 1 1 calc R . . . .
C24 C 0.647730 0.342640 0.469950 0.0374(8) Uani 1 1 d . . . . .
C25 C 0.660770 0.247240 0.451010 0.0371(8) Uani 1 1 d . . . . .
C26 C 0.695010 0.246600 0.424360 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.704054 0.180567 0.412652 0.046 Uiso 1 1 calc R . . . .
C27 C 0.716200 0.341180 0.414600 0.0381(9) Uani 1 1 d . . . . .
C28 C 0.701520 0.436890 0.431060 0.0440(10) Uani 1 1 d . . . . .
C29 C 0.668380 0.437200 0.459130 0.0434(9) Uani 1 1 d . . . . .
H29 H 0.659678 0.503271 0.471146 0.052 Uiso 1 1 calc R . . . .
C30 C 0.650020 0.057760 0.440700 0.0566(12) Uani 1 1 d . . . . .
H30A H 0.691350 0.044281 0.461149 0.068 Uiso 1 1 calc R . . . .
H30B H 0.634969 0.061109 0.395887 0.068 Uiso 1 1 calc R . . . .
C31 C 0.621400 -0.028490 0.455620 0.097(2) Uani 1 1 d . . . . .
H31A H 0.580279 -0.017239 0.432599 0.146 Uiso 1 1 calc GR . . . .
H31B H 0.634556 -0.027433 0.499663 0.146 Uiso 1 1 calc GR . . . .
H31C H 0.630464 -0.097757 0.444450 0.146 Uiso 1 1 calc GR . . . .
C32 C 0.706270 0.628260 0.430120 0.0766(17) Uani 1 1 d . . . . .
H32A H 0.718733 0.636670 0.474188 0.092 Uiso 1 1 calc R . . . .
H32B H 0.664465 0.635113 0.406279 0.092 Uiso 1 1 calc R . . . .
C33 C 0.733770 0.711530 0.410190 0.100(2) Uani 1 1 d . . . . .
H33A H 0.719890 0.704031 0.366177 0.150 Uiso 1 1 calc GR . . . .
H33B H 0.775012 0.701885 0.432939 0.150 Uiso 1 1 calc GR . . . .
H33C H 0.724298 0.782847 0.418488 0.150 Uiso 1 1 calc GR . . . .
C35 C 0.473530 0.522960 0.203880 0.285(8) Uani 0.5 1 d D U P A -1
H35 H 0.466411 0.549163 0.165226 0.342 Uiso 0.5 1 calc R U P B -1
C39 C 0.432390 0.526810 0.227670 0.287(8) Uani 0.5 1 d D U P A -1
H39 H 0.394998 0.555073 0.207349 0.344 Uiso 0.5 1 calc R U P C -1
S40 S 0.460940 0.882120 0.255350 0.400(9) Uani 0.5 1 d D U P D -1
C41 C 0.522710 0.708200 0.283190 0.388(10) Uani 0.5 1 d D U P D -1
H41 H 0.534438 0.635740 0.291710 0.466 Uiso 0.5 1 calc R . P E -1
C42 C 0.466350 0.738450 0.269010 0.391(10) Uani 0.5 1 d D U P D -1
H42 H 0.437670 0.692629 0.267143 0.469 Uiso 0.5 1 calc R . P F -1
C43 C 0.527240 0.885540 0.264520 0.386(10) Uani 0.5 1 d D U P D -1
C44 C 0.560510 0.787110 0.284350 0.383(10) Uani 0.5 1 d D U P D -1
H44 H 0.599195 0.778054 0.295599 0.460 Uiso 0.5 1 calc R . P G -1
C50 C 0.542830 0.218430 0.214900 0.189(6) Uani 0.5 1 d D U P H -1
H50 H 0.560606 0.213454 0.190641 0.226 Uiso 0.5 1 calc R U P I -1
C51 C 0.482770 0.271470 0.194980 0.187(6) Uani 0.5 1 d D U P H -1
H51 H 0.457215 0.307797 0.158301 0.225 Uiso 0.5 1 calc R U P J -1
C4AA C 0.478450 0.248500 0.248450 0.211(6) Uani 0.5 1 d D U P H -1
S53 S 0.528270 0.194330 0.311390 0.228(4) Uani 0.5 1 d D U P H -1
C54 C 0.567720 0.174850 0.283900 0.210(6) Uani 0.5 1 d D U P H -1
H54 H 0.603440 0.140207 0.305935 0.252 Uiso 0.5 1 calc R U P K -1
C0AA C 0.462960 0.476500 0.290360 0.271(7) Uani 0.5 1 d D U P A -1
H0AA H 0.446217 0.469403 0.315542 0.325 Uiso 0.5 1 calc R U P L -1
C1AA C 0.525010 0.473470 0.248930 0.282(7) Uani 0.5 1 d D U P A -1
S2AA S 0.526870 0.435260 0.311600 0.254(4) Uani 0.5 1 d D U P . .
C2AA C 0.421410 0.286770 0.233580 0.234(10) Uani 0.5 1 d . U P H -1
H2AA H 0.415595 0.273422 0.268470 0.351 Uiso 0.5 1 calc R U P M -1
H2AB H 0.418454 0.363562 0.224957 0.351 Uiso 0.5 1 calc R U P N -1
H2AC H 0.392461 0.248634 0.197479 0.351 Uiso 0.5 1 calc R U P O -1
C3AA C 0.582550 0.442020 0.259760 0.276(12) Uani 0.5 1 d D U P A -1
H3AA H 0.604115 0.408302 0.300137 0.414 Uiso 0.5 1 calc R U P P -1
H3AB H 0.578359 0.391492 0.227997 0.414 Uiso 0.5 1 calc R U P Q -1
H3AC H 0.602758 0.505724 0.258219 0.414 Uiso 0.5 1 calc R U P R -1
C5AA C 0.532020 1.004690 0.249210 0.308(13) Uani 0.5 1 d D U P D -1
H5AA H 0.496194 1.041547 0.237275 0.462 Uiso 0.5 1 calc R . P S -1
H5AB H 0.562774 1.039536 0.285405 0.462 Uiso 0.5 1 calc R . P T -1
H5AC H 0.540091 1.007740 0.215345 0.462 Uiso 0.5 1 calc R . P U -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3811 . ?
O1 C8 1.4286 . ?
O2 C6 1.3738 . ?
O2 C10 1.4235 . ?
O3 C14 1.3852 . ?
O3 C19 1.3870 . ?
O4 C17 1.3748 . ?
O4 C21 1.4272 . ?
O5 C25 1.3804 . ?
O5 C30 1.4288 . ?
O6 C28 1.3848 . ?
O6 C32 1.4088 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5208 . ?
C1 C27 1.5147 2_655 ?
C2 C3 1.3858 . ?
C2 C7 1.3899 . ?
C3 C4 1.3969 . ?
C4 H4 0.9500 . ?
C4 C5 1.3825 . ?
C5 C6 1.3904 . ?
C5 C12 1.5244 . ?
C6 C7 1.4002 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5071 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5129 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5165 . ?
C13 C14 1.3880 . ?
C13 C18 1.3935 . ?
C14 C15 1.3889 . ?
C15 H15 0.9500 . ?
C15 C16 1.3928 . ?
C16 C17 1.3903 . ?
C16 C23 1.5188 . ?
C17 C18 1.3898 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5096 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5030 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5151 . ?
C24 C25 1.3953 . ?
C24 C29 1.3937 . ?
C25 C26 1.3912 . ?
C26 H26 0.9500 . ?
C26 C27 1.3909 . ?
C27 C28 1.3894 . ?
C28 C29 1.3935 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.4839 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5064 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C39 1.5086 . ?
C35 C1AA 1.4311 . ?
C39 H39 0.9500 . ?
C39 C0AA 1.5062 . ?
S40 C42 1.8233 . ?
S40 C43 1.6997 . ?
C41 H41 0.9500 . ?
C41 C42 1.4400 . ?
C41 C44 1.4151 . ?
C42 H42 0.9500 . ?
C43 C44 1.4616 . ?
C43 C5AA 1.5620 . ?
C44 H44 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.5947 . ?
C50 C54 1.6117 . ?
C51 H51 0.9500 . ?
C51 C4AA 1.4356 . ?
C4AA S53 1.6328 . ?
C4AA C2AA 1.4819 . ?
S53 C54 1.5570 . ?
C54 H54 0.9500 . ?
C0AA H0AA 0.9500 . ?
C0AA S2AA 1.6267 . ?
C1AA S2AA 1.6233 . ?
C1AA C3AA 1.5004 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 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
C3 O1 C8 118.2 . . ?
C6 O2 C10 118.0 . . ?
C14 O3 C19 118.8 . . ?
C17 O4 C21 116.6 . . ?
C25 O5 C30 116.5 . . ?
C28 O6 C32 118.4 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C27 C1 H1A 108.9 2_655 . ?
C27 C1 H1B 108.9 2_655 . ?
C27 C1 C2 113.4 2_655 . ?
C3 C2 C1 121.3 . . ?
C3 C2 C7 118.5 . . ?
C7 C2 C1 120.2 . . ?
O1 C3 C2 116.2 . . ?
O1 C3 C4 123.4 . . ?
C2 C3 C4 120.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.8 . . ?
C4 C5 C12 120.1 . . ?
C6 C5 C12 121.1 . . ?
O2 C6 C5 116.7 . . ?
O2 C6 C7 123.3 . . ?
C5 C6 C7 120.0 . . ?
C2 C7 C6 121.0 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
O1 C8 C9 106.9 . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
O2 C10 C11 107.3 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 108.9 . . ?
C5 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C5 113.2 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 121.9 . . ?
C14 C13 C18 118.0 . . ?
C18 C13 C12 120.1 . . ?
O3 C14 C13 115.8 . . ?
O3 C14 C15 123.7 . . ?
C13 C14 C15 120.5 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C23 120.4 . . ?
C17 C16 C15 118.1 . . ?
C17 C16 C23 121.3 . . ?
O4 C17 C16 116.3 . . ?
O4 C17 C18 123.4 . . ?
C18 C17 C16 120.2 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5 . . ?
C17 C18 H18 119.2 . . ?
O3 C19 H19A 110.1 . . ?
O3 C19 H19B 110.1 . . ?
O3 C19 C20 108.2 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 110.1 . . ?
O4 C21 H21B 110.1 . . ?
O4 C21 C22 107.8 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 108.2 . . ?
C16 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C16 116.5 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C25 C24 C23 121.4 . . ?
C29 C24 C23 120.7 . . ?
C29 C24 C25 117.7 . . ?
O5 C25 C24 115.8 . . ?
O5 C25 C26 123.3 . . ?
C26 C25 C24 120.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C1 119.6 . 2_655 ?
C28 C27 C1 121.9 . 2_655 ?
C28 C27 C26 118.4 . . ?
O6 C28 C27 115.5 . . ?
O6 C28 C29 124.0 . . ?
C27 C28 C29 120.5 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4 . . ?
C28 C29 H29 119.3 . . ?
O5 C30 H30A 110.3 . . ?
O5 C30 H30B 110.3 . . ?
O5 C30 C31 107.1 . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 110.4 . . ?
O6 C32 H32B 110.4 . . ?
O6 C32 C33 106.6 . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C35 H35 125.5 . . ?
C1AA C35 H35 125.5 . . ?
C1AA C35 C39 109.0 . . ?
C35 C39 H39 127.2 . . ?
C0AA C39 C35 105.6 . . ?
C0AA C39 H39 127.2 . . ?
C43 S40 C42 91.1 . . ?
C42 C41 H41 120.2 . . ?
C44 C41 H41 120.2 . . ?
C44 C41 C42 119.6 . . ?
S40 C42 H42 126.8 . . ?
C41 C42 S40 106.4 . . ?
C41 C42 H42 126.8 . . ?
C44 C43 S40 117.3 . . ?
C44 C43 C5AA 140.9 . . ?
C5AA C43 S40 101.7 . . ?
C41 C44 C43 105.2 . . ?
C41 C44 H44 127.4 . . ?
C43 C44 H44 127.4 . . ?
C51 C50 H50 126.4 . . ?
C51 C50 C54 107.2 . . ?
C54 C50 H50 126.4 . . ?
C50 C51 H51 130.1 . . ?
C4AA C51 C50 99.8 . . ?
C4AA C51 H51 130.1 . . ?
C51 C4AA S53 125.2 . . ?
C51 C4AA C2AA 105.2 . . ?
C2AA C4AA S53 129.6 . . ?
C54 S53 C4AA 93.3 . . ?
C50 C54 H54 122.8 . . ?
S53 C54 C50 114.3 . . ?
S53 C54 H54 122.8 . . ?
C39 C0AA H0AA 122.6 . . ?
C39 C0AA S2AA 114.8 . . ?
S2AA C0AA H0AA 122.6 . . ?
C35 C1AA S2AA 116.2 . . ?
C35 C1AA C3AA 141.1 . . ?
C3AA C1AA S2AA 102.7 . . ?
C1AA S2AA C0AA 94.3 . . ?
C4AA C2AA H2AA 109.5 . . ?
C4AA C2AA H2AB 109.5 . . ?
C4AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1AA C3AA H3AA 109.5 . . ?
C1AA C3AA H3AB 109.5 . . ?
C1AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C43 C5AA H5AA 109.5 . . ?
C43 C5AA H5AB 109.5 . . ?
C43 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
