# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2427037'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C45 H39 N O4)'
_chemical_formula_sum            'C90 H78 N2 O8'
_chemical_formula_weight         1315.54
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.9592(9)
_cell_length_b                   9.5176(4)
_cell_length_c                   33.7688(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.575(2)
_cell_angle_gamma                90
_cell_volume                     7253.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      67.70
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            95633
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.415
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7221
_reflns_number_total             13154
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         13154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.013
_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)+(0.0596P)²+1.9542P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1518
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C19(H19), C47(H47), C50(H50), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C18(H18A,H18B), C55(H55A,H55B), C57(H57A,
 H57B), C63(H63A,H63B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C66(H66), C67(H67), C68(H68), C69(H69),
 C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.86241(7) 0.8927(2) 0.27481(5) 0.0787(6) Uani 1 1 d . . . . .
O2 O 0.78964(8) 0.7341(2) 0.27309(6) 0.0880(6) Uani 1 1 d . . . . .
O3 O 0.92253(8) 0.5938(2) 0.28013(5) 0.0744(5) Uani 1 1 d . . . . .
O4 O 0.98327(9) 0.7093(2) 0.32847(6) 0.0966(7) Uani 1 1 d . . . . .
N1 N 0.92215(8) 0.8119(2) 0.53450(5) 0.0545(5) Uani 1 1 d . . . . .
C1 C 0.8492(2) 0.8842(5) 0.20240(10) 0.154(2) Uani 1 1 d . . . . .
H1A H 0.8913 0.8913 0.2038 0.231 Uiso 1 1 calc R U . . .
H1B H 0.8291 0.9258 0.1778 0.231 Uiso 1 1 calc R U . . .
H1C H 0.8382 0.7870 0.2032 0.231 Uiso 1 1 calc R U . . .
C2 C 0.83203(14) 0.9601(5) 0.23764(11) 0.1084(13) Uani 1 1 d . . . . .
H2 H 0.7890 0.9549 0.2361 0.130 Uiso 1 1 calc R U . . .
C3 C 0.85200(17) 1.1112(4) 0.24145(13) 0.1341(16) Uani 1 1 d . . . . .
H3A H 0.8405 1.1522 0.2648 0.201 Uiso 1 1 calc R U . . .
H3B H 0.8339 1.1622 0.2179 0.201 Uiso 1 1 calc R U . . .
H3C H 0.8943 1.1152 0.2441 0.201 Uiso 1 1 calc R U . . .
C4 C 0.83703(12) 0.7802(3) 0.28803(7) 0.0663(7) Uani 1 1 d . . . . .
C5 C 0.94566(19) 0.5005(5) 0.22022(10) 0.1411(16) Uani 1 1 d . . . . .
H5A H 0.9158 0.4301 0.2204 0.212 Uiso 1 1 calc R U . . .
H5B H 0.9763 0.4639 0.2072 0.212 Uiso 1 1 calc R U . . .
H5C H 0.9282 0.5817 0.2058 0.212 Uiso 1 1 calc R U . . .
C6 C 0.97154(14) 0.5408(4) 0.26240(10) 0.0927(10) Uani 1 1 d . . . . .
H6 H 1.0005 0.6161 0.2620 0.111 Uiso 1 1 calc R U . . .
C7 C 1.0005(2) 0.4217(5) 0.28690(13) 0.1498(17) Uani 1 1 d . . . . .
H7A H 1.0165 0.4541 0.3136 0.225 Uiso 1 1 calc R U . . .
H7B H 1.0318 0.3848 0.2747 0.225 Uiso 1 1 calc R U . . .
H7C H 0.9718 0.3494 0.2883 0.225 Uiso 1 1 calc R U . . .
C8 C 0.93463(12) 0.6771(3) 0.31241(8) 0.0640(7) Uani 1 1 d . . . . .
C9 C 0.87744(10) 0.7236(3) 0.32526(7) 0.0567(6) Uani 1 1 d . . . . .
C10 C 0.89132(11) 0.8345(3) 0.35903(7) 0.0605(7) Uani 1 1 d . . . . .
H10A H 0.9287 0.8810 0.3584 0.073 Uiso 1 1 calc R U . . .
H10B H 0.8602 0.9045 0.3566 0.073 Uiso 1 1 calc R U . . .
C11 C 0.89454(10) 0.7505(3) 0.39689(7) 0.0501(6) Uani 1 1 d . . . . .
C12 C 0.87189(9) 0.6162(3) 0.38897(6) 0.0494(6) Uani 1 1 d . . . . .
C13 C 0.85017(11) 0.5970(3) 0.34438(7) 0.0611(7) Uani 1 1 d . . . . .
H13A H 0.8072 0.5993 0.3379 0.073 Uiso 1 1 calc R U . . .
H13B H 0.8640 0.5086 0.3351 0.073 Uiso 1 1 calc R U . . .
C14 C 0.91488(10) 0.7822(3) 0.43683(7) 0.0526(6) Uani 1 1 d . . . . .
C15 C 0.91487(10) 0.6831(3) 0.46669(6) 0.0491(6) Uani 1 1 d . . . . .
C16 C 0.89303(9) 0.5462(3) 0.46049(6) 0.0475(6) Uani 1 1 d . . . . .
C17 C 0.86977(9) 0.5155(3) 0.41926(7) 0.0480(6) Uani 1 1 d . . . . .
C18 C 0.94296(11) 0.8965(3) 0.46530(7) 0.0593(7) Uani 1 1 d . . . . .
H18A H 0.9167 0.9742 0.4682 0.071 Uiso 1 1 calc R U . . .
H18B H 0.9809 0.9294 0.4603 0.071 Uiso 1 1 calc R U . . .
C19 C 0.94731(10) 0.7813(3) 0.49933(7) 0.0538(6) Uani 1 1 d . . . . .
H19 H 0.9885 0.7509 0.5075 0.065 Uiso 1 1 calc R U . . .
C20 C 0.86397(11) 0.8539(3) 0.53437(7) 0.0546(6) Uani 1 1 d . . . . .
C21 C 0.81621(11) 0.8627(3) 0.50275(8) 0.0623(7) Uani 1 1 d . . . . .
H21 H 0.8196 0.8354 0.4768 0.075 Uiso 1 1 calc R U . . .
C22 C 0.76341(12) 0.9136(3) 0.51118(9) 0.0724(8) Uani 1 1 d . . . . .
H22 H 0.7309 0.9229 0.4904 0.087 Uiso 1 1 calc R U . . .
C23 C 0.75781(12) 0.9511(3) 0.54995(9) 0.0769(8) Uani 1 1 d . . . . .
H23 H 0.7216 0.9841 0.5548 0.092 Uiso 1 1 calc R U . . .
C24 C 0.80487(12) 0.9400(3) 0.58122(9) 0.0701(8) Uani 1 1 d . . . . .
H24 H 0.8006 0.9643 0.6072 0.084 Uiso 1 1 calc R U . . .
C25 C 0.85895(11) 0.8923(3) 0.57384(7) 0.0576(6) Uani 1 1 d . . . . .
C26 C 0.91653(11) 0.8742(3) 0.59862(7) 0.0583(7) Uani 1 1 d . . . . .
C27 C 0.93974(14) 0.9003(3) 0.63911(8) 0.0758(8) Uani 1 1 d . . . . .
H27 H 0.9154 0.9336 0.6563 0.091 Uiso 1 1 calc R U . . .
C28 C 0.99880(15) 0.8762(3) 0.65337(8) 0.0847(9) Uani 1 1 d . . . . .
H28 H 1.0147 0.8958 0.6802 0.102 Uiso 1 1 calc R U . . .
C29 C 1.03489(13) 0.8233(3) 0.62844(8) 0.0780(8) Uani 1 1 d . . . . .
H29 H 1.0745 0.8049 0.6390 0.094 Uiso 1 1 calc R U . . .
C30 C 1.01367(12) 0.7971(3) 0.58837(7) 0.0655(7) Uani 1 1 d . . . . .
H30 H 1.0383 0.7620 0.5717 0.079 Uiso 1 1 calc R U . . .
C31 C 0.95419(11) 0.8246(3) 0.57351(7) 0.0543(6) Uani 1 1 d . . . . .
C32 C 0.89612(10) 0.4450(3) 0.49423(7) 0.0513(6) Uani 1 1 d . . . . .
C33 C 0.94152(11) 0.4562(3) 0.52758(7) 0.0605(7) Uani 1 1 d . . . . .
H33 H 0.9687 0.5291 0.5285 0.073 Uiso 1 1 calc R U . . .
C34 C 0.94750(13) 0.3631(3) 0.55918(8) 0.0721(8) Uani 1 1 d . . . . .
H34 H 0.9782 0.3737 0.5811 0.087 Uiso 1 1 calc R U . . .
C35 C 0.90798(16) 0.2545(3) 0.55817(9) 0.0825(9) Uani 1 1 d . . . . .
H35 H 0.9126 0.1891 0.5790 0.099 Uiso 1 1 calc R U . . .
C36 C 0.86159(15) 0.2428(3) 0.52624(9) 0.0813(9) Uani 1 1 d . . . . .
H36 H 0.8341 0.1708 0.5259 0.098 Uiso 1 1 calc R U . . .
C37 C 0.85537(12) 0.3368(3) 0.49464(8) 0.0657(7) Uani 1 1 d . . . . .
H37 H 0.8236 0.3278 0.4733 0.079 Uiso 1 1 calc R U . . .
C38 C 0.84362(10) 0.3830(3) 0.40589(7) 0.0533(6) Uani 1 1 d . . . . .
C39 C 0.81883(11) 0.2779(3) 0.39193(7) 0.0573(7) Uani 1 1 d . . . . .
C40 C 0.78719(10) 0.1530(3) 0.37750(8) 0.0577(6) Uani 1 1 d . . . . .
C41 C 0.77600(13) 0.0520(3) 0.40430(9) 0.0765(8) Uani 1 1 d . . . . .
H41 H 0.7901 0.0638 0.4317 0.092 Uiso 1 1 calc R U . . .
C42 C 0.74398(15) -0.0668(4) 0.39068(11) 0.0946(10) Uani 1 1 d . . . . .
H42 H 0.7364 -0.1346 0.4089 0.114 Uiso 1 1 calc R U . . .
C43 C 0.72353(15) -0.0849(4) 0.35054(13) 0.1025(11) Uani 1 1 d . . . . .
H43 H 0.7019 -0.1650 0.3415 0.123 Uiso 1 1 calc R U . . .
C44 C 0.73444(14) 0.0133(4) 0.32350(10) 0.0929(10) Uani 1 1 d . . . . .
H44 H 0.7203 0.0000 0.2961 0.111 Uiso 1 1 calc R U . . .
C45 C 0.76645(12) 0.1329(3) 0.33664(8) 0.0759(8) Uani 1 1 d . . . . .
H45 H 0.7741 0.1996 0.3181 0.091 Uiso 1 1 calc R U . . .
O5 O 0.76278(8) 0.3153(2) 0.65380(6) 0.0789(6) Uani 1 1 d . . . . .
O6 O 0.73822(13) 0.0901(3) 0.64641(9) 0.1399(11) Uani 1 1 d . . . . .
O7 O 0.70153(10) 0.2572(2) 0.72982(6) 0.0931(7) Uani 1 1 d . . . . .
O8 O 0.66795(12) 0.4591(3) 0.70277(8) 0.1241(9) Uani 1 1 d . . . . .
N2 N 0.41307(8) 0.3082(2) 0.51178(5) 0.0587(5) Uani 1 1 d . . . . .
C46 C 0.85936(15) 0.2429(6) 0.68557(13) 0.174(2) Uani 1 1 d . . . . .
H46A H 0.8590 0.3136 0.7058 0.261 Uiso 1 1 calc R U . . .
H46B H 0.8993 0.2271 0.6819 0.261 Uiso 1 1 calc R U . . .
H46C H 0.8433 0.1571 0.6939 0.261 Uiso 1 1 calc R U . . .
C47 C 0.82298(13) 0.2905(4) 0.64703(10) 0.0891(10) Uani 1 1 d . . . . .
H47 H 0.8228 0.2187 0.6262 0.107 Uiso 1 1 calc R U . . .
C48 C 0.84488(15) 0.4265(4) 0.63361(12) 0.1192(13) Uani 1 1 d . . . . .
H48A H 0.8203 0.4549 0.6088 0.179 Uiso 1 1 calc R U . . .
H48B H 0.8849 0.4154 0.6296 0.179 Uiso 1 1 calc R U . . .
H48C H 0.8436 0.4968 0.6538 0.179 Uiso 1 1 calc R U . . .
C49 C 0.7810(2) 0.3115(6) 0.78196(14) 0.184(2) Uani 1 1 d . . . . .
H49A H 0.7923 0.2143 0.7844 0.276 Uiso 1 1 calc R U . . .
H49B H 0.7931 0.3574 0.8075 0.276 Uiso 1 1 calc R U . . .
H49C H 0.7998 0.3559 0.7621 0.276 Uiso 1 1 calc R U . . .
C50 C 0.71771(19) 0.3219(4) 0.76993(9) 0.1069(12) Uani 1 1 d . . . . .
H50 H 0.7060 0.4210 0.7684 0.128 Uiso 1 1 calc R U . . .
C51 C 0.6841(2) 0.2464(7) 0.79606(12) 0.190(3) Uani 1 1 d . . . . .
H51A H 0.6942 0.1485 0.7965 0.284 Uiso 1 1 calc R U . . .
H51B H 0.6425 0.2575 0.7860 0.284 Uiso 1 1 calc R U . . .
H51C H 0.6937 0.2838 0.8229 0.284 Uiso 1 1 calc R U . . .
C52 C 0.72532(14) 0.2068(4) 0.65285(8) 0.0754(8) Uani 1 1 d . . . . .
C53 C 0.67779(11) 0.3369(4) 0.69954(9) 0.0731(8) Uani 1 1 d . . . . .
C54 C 0.66601(11) 0.2555(3) 0.66091(8) 0.0686(8) Uani 1 1 d . . . . .
C55 C 0.62456(12) 0.1267(3) 0.66341(8) 0.0845(9) Uani 1 1 d . . . . .
H55A H 0.6466 0.0394 0.6645 0.101 Uiso 1 1 calc R U . . .
H55B H 0.6064 0.1330 0.6871 0.101 Uiso 1 1 calc R U . . .
C56 C 0.58448(10) 0.2586(3) 0.60486(7) 0.0637(7) Uani 1 1 d . . . . .
C57 C 0.63453(12) 0.3475(3) 0.62554(9) 0.0905(10) Uani 1 1 d . . . . .
H57A H 0.6199 0.4339 0.6354 0.109 Uiso 1 1 calc R U . . .
H57B H 0.6613 0.3707 0.6074 0.109 Uiso 1 1 calc R U . . .
C58 C 0.54337(10) 0.2811(3) 0.57047(7) 0.0598(7) Uani 1 1 d . . . . .
C59 C 0.49956(10) 0.1835(3) 0.55705(7) 0.0546(6) Uani 1 1 d . . . . .
C60 C 0.49127(9) 0.0595(3) 0.57670(7) 0.0547(6) Uani 1 1 d . . . . .
C61 C 0.53340(10) 0.0355(3) 0.61245(7) 0.0560(6) Uani 1 1 d . . . . .
C62 C 0.57837(10) 0.1343(3) 0.62558(7) 0.0614(7) Uani 1 1 d . . . . .
C63 C 0.52232(10) 0.3855(3) 0.53729(7) 0.0664(7) Uani 1 1 d . . . . .
H63A H 0.5510 0.4061 0.5203 0.080 Uiso 1 1 calc R U . . .
H63B H 0.5056 0.4709 0.5462 0.080 Uiso 1 1 calc R U . . .
C64 C 0.47491(10) 0.2704(3) 0.51968(7) 0.0602(7) Uani 1 1 d . . . . .
H64 H 0.4857 0.2270 0.4957 0.072 Uiso 1 1 calc R U . . .
C65 C 0.37817(10) 0.3162(3) 0.47344(7) 0.0580(6) Uani 1 1 d . . . . .
C66 C 0.39215(12) 0.2820(3) 0.43657(7) 0.0715(8) Uani 1 1 d . . . . .
H66 H 0.4296 0.2492 0.4344 0.086 Uiso 1 1 calc R U . . .
C67 C 0.34818(14) 0.2986(3) 0.40303(8) 0.0841(9) Uani 1 1 d . . . . .
H67 H 0.3559 0.2746 0.3778 0.101 Uiso 1 1 calc R U . . .
C68 C 0.29291(14) 0.3501(4) 0.40613(10) 0.0918(10) Uani 1 1 d . . . . .
H68 H 0.2646 0.3619 0.3829 0.110 Uiso 1 1 calc R U . . .
C69 C 0.27892(12) 0.3841(3) 0.44262(9) 0.0824(9) Uani 1 1 d . . . . .
H69 H 0.2414 0.4177 0.4443 0.099 Uiso 1 1 calc R U . . .
C70 C 0.32209(10) 0.3672(3) 0.47730(8) 0.0620(7) Uani 1 1 d . . . . .
C71 C 0.32262(10) 0.3871(3) 0.51947(8) 0.0626(7) Uani 1 1 d . . . . .
C72 C 0.28025(12) 0.4301(3) 0.54181(10) 0.0798(8) Uani 1 1 d . . . . .
H72 H 0.2421 0.4533 0.5289 0.096 Uiso 1 1 calc R U . . .
C73 C 0.29543(13) 0.4378(3) 0.58283(11) 0.0873(9) Uani 1 1 d . . . . .
H73 H 0.2675 0.4669 0.5978 0.105 Uiso 1 1 calc R U . . .
C74 C 0.35193(13) 0.4026(3) 0.60227(9) 0.0815(9) Uani 1 1 d . . . . .
H74 H 0.3612 0.4085 0.6302 0.098 Uiso 1 1 calc R U . . .
C75 C 0.39457(12) 0.3592(3) 0.58141(8) 0.0716(8) Uani 1 1 d . . . . .
H75 H 0.4325 0.3362 0.5947 0.086 Uiso 1 1 calc R U . . .
C76 C 0.37940(10) 0.3506(3) 0.53983(7) 0.0574(6) Uani 1 1 d . . . . .
C77 C 0.44128(10) -0.0374(3) 0.56146(8) 0.0611(7) Uani 1 1 d . . . . .
C78 C 0.42358(11) -0.0571(3) 0.52034(8) 0.0738(8) Uani 1 1 d . . . . .
H78 H 0.4432 -0.0093 0.5027 0.089 Uiso 1 1 calc R U . . .
C79 C 0.37750(14) -0.1461(4) 0.50495(11) 0.0972(11) Uani 1 1 d . . . . .
H79 H 0.3667 -0.1589 0.4773 0.117 Uiso 1 1 calc R U . . .
C80 C 0.34778(15) -0.2156(4) 0.53080(15) 0.1153(13) Uani 1 1 d . . . . .
H80 H 0.3170 -0.2767 0.5207 0.138 Uiso 1 1 calc R U . . .
C81 C 0.36344(14) -0.1946(4) 0.57135(14) 0.1125(13) Uani 1 1 d . . . . .
H81 H 0.3427 -0.2409 0.5887 0.135 Uiso 1 1 calc R U . . .
C82 C 0.40959(12) -0.1058(3) 0.58705(10) 0.0868(9) Uani 1 1 d . . . . .
H82 H 0.4194 -0.0918 0.6147 0.104 Uiso 1 1 calc R U . . .
C83 C 0.53323(10) -0.0915(3) 0.63531(7) 0.0601(7) Uani 1 1 d . . . . .
C84 C 0.53355(11) -0.1991(3) 0.65442(8) 0.0631(7) Uani 1 1 d . . . . .
C85 C 0.52952(10) -0.3273(3) 0.67570(7) 0.0571(6) Uani 1 1 d . . . . .
C86 C 0.50416(14) -0.4440(4) 0.65611(9) 0.0843(9) Uani 1 1 d . . . . .
H86 H 0.4898 -0.4402 0.6285 0.101 Uiso 1 1 calc R U . . .
C87 C 0.49966(15) -0.5679(4) 0.67699(10) 0.0965(10) Uani 1 1 d . . . . .
H87 H 0.4830 -0.6473 0.6634 0.116 Uiso 1 1 calc R U . . .
C88 C 0.51958(14) -0.5725(4) 0.71719(10) 0.0903(10) Uani 1 1 d . . . . .
H88 H 0.5165 -0.6554 0.7312 0.108 Uiso 1 1 calc R U . . .
C89 C 0.54400(15) -0.4572(4) 0.73717(9) 0.0969(10) Uani 1 1 d . . . . .
H89 H 0.5568 -0.4608 0.7649 0.116 Uiso 1 1 calc R U . . .
C90 C 0.54989(13) -0.3347(3) 0.71651(8) 0.0776(8) Uani 1 1 d . . . . .
H90 H 0.5677 -0.2567 0.7303 0.093 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
O1 C2 1.467(3) . ?
O1 C4 1.334(3) . ?
O2 C4 1.195(3) . ?
O3 C6 1.458(3) . ?
O3 C8 1.335(3) . ?
O4 C8 1.189(3) . ?
N1 C19 1.442(3) . ?
N1 C20 1.394(3) . ?
N1 C31 1.391(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.507(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.517(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.489(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.486(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.522(3) . ?
C9 C10 1.543(3) . ?
C9 C13 1.553(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(3) . ?
C11 C12 1.388(3) . ?
C11 C14 1.377(3) . ?
C12 C13 1.508(3) . ?
C12 C17 1.409(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.381(3) . ?
C14 C18 1.515(3) . ?
C15 C16 1.398(3) . ?
C15 C19 1.531(3) . ?
C16 C17 1.427(3) . ?
C16 C32 1.484(3) . ?
C17 C38 1.433(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.578(3) . ?
C19 H19 0.9800 . ?
C20 C21 1.386(3) . ?
C20 C25 1.407(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C25 C26 1.439(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.400(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.393(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.204(3) . ?
C39 C40 1.431(4) . ?
C40 C41 1.377(4) . ?
C40 C45 1.388(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.362(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.362(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C45 H45 0.9300 . ?
O5 C47 1.461(3) . ?
O5 C52 1.340(3) . ?
O6 C52 1.180(4) . ?
O7 C50 1.472(3) . ?
O7 C53 1.309(3) . ?
O8 C53 1.194(3) . ?
N2 C64 1.441(3) . ?
N2 C65 1.394(3) . ?
N2 C76 1.388(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.482(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.489(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.438(5) . ?
C50 H50 0.9800 . ?
C50 C51 1.462(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C54 1.510(4) . ?
C53 C54 1.498(4) . ?
C54 C55 1.564(4) . ?
C54 C57 1.549(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C62 1.505(3) . ?
C56 C57 1.493(4) . ?
C56 C58 1.372(3) . ?
C56 C62 1.395(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.383(3) . ?
C58 C63 1.509(3) . ?
C59 C60 1.384(3) . ?
C59 C64 1.528(3) . ?
C60 C61 1.420(3) . ?
C60 C77 1.489(3) . ?
C61 C62 1.407(3) . ?
C61 C83 1.434(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.582(3) . ?
C64 H64 0.9800 . ?
C65 C66 1.380(3) . ?
C65 C70 1.404(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.368(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.398(3) . ?
C70 C71 1.435(3) . ?
C71 C72 1.397(4) . ?
C71 C76 1.401(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.367(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.383(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.371(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.386(3) . ?
C77 C78 1.386(3) . ?
C77 C82 1.389(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.380(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.372(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.365(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.383(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.210(4) . ?
C84 C85 1.428(4) . ?
C85 C86 1.366(4) . ?
C85 C90 1.373(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.388(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.351(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.355(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.378(4) . ?
C90 H90 0.9300 . ?

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
C4 O1 C2 118.0(2) . . ?
C8 O3 C6 118.7(2) . . ?
C20 N1 C19 125.71(19) . . ?
C31 N1 C19 125.11(19) . . ?
C31 N1 C20 108.54(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.3(3) . . ?
O1 C2 H2 109.9 . . ?
O1 C2 C3 104.8(3) . . ?
C1 C2 H2 109.9 . . ?
C1 C2 C3 113.9(3) . . ?
C3 C2 H2 109.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C9 108.9(2) . . ?
O2 C4 O1 124.9(2) . . ?
O2 C4 C9 126.2(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
O3 C6 C5 106.2(3) . . ?
O3 C6 H6 109.2 . . ?
O3 C6 C7 109.6(3) . . ?
C5 C6 H6 109.2 . . ?
C7 C6 C5 113.3(3) . . ?
C7 C6 H6 109.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 110.1(2) . . ?
O4 C8 O3 124.3(3) . . ?
O4 C8 C9 125.6(3) . . ?
C4 C9 C8 107.16(19) . . ?
C4 C9 C10 112.4(2) . . ?
C4 C9 C13 112.8(2) . . ?
C8 C9 C10 109.7(2) . . ?
C8 C9 C13 109.1(2) . . ?
C10 C9 C13 105.53(18) . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 C9 103.7(2) . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C12 C11 C10 111.7(2) . . ?
C14 C11 C10 132.4(2) . . ?
C14 C11 C12 116.0(2) . . ?
C11 C12 C13 110.3(2) . . ?
C11 C12 C17 123.3(2) . . ?
C17 C12 C13 126.4(2) . . ?
C9 C13 H13A 111.0 . . ?
C9 C13 H13B 111.0 . . ?
C12 C13 C9 103.68(19) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C11 C14 C15 121.3(2) . . ?
C11 C14 C18 143.8(2) . . ?
C15 C14 C18 94.82(19) . . ?
C14 C15 C16 125.1(2) . . ?
C14 C15 C19 92.5(2) . . ?
C16 C15 C19 142.3(2) . . ?
C15 C16 C17 113.4(2) . . ?
C15 C16 C32 121.7(2) . . ?
C17 C16 C32 124.9(2) . . ?
C12 C17 C16 120.8(2) . . ?
C12 C17 C38 116.0(2) . . ?
C16 C17 C38 123.2(2) . . ?
C14 C18 H18A 114.4 . . ?
C14 C18 H18B 114.4 . . ?
C14 C18 C19 85.77(18) . . ?
H18A C18 H18B 111.5 . . ?
C19 C18 H18A 114.4 . . ?
C19 C18 H18B 114.4 . . ?
N1 C19 C15 120.04(19) . . ?
N1 C19 C18 118.6(2) . . ?
N1 C19 H19 109.8 . . ?
C15 C19 C18 86.70(17) . . ?
C15 C19 H19 109.8 . . ?
C18 C19 H19 109.8 . . ?
N1 C20 C25 108.5(2) . . ?
C21 C20 N1 130.0(2) . . ?
C21 C20 C25 121.6(2) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.5(2) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C26 107.1(2) . . ?
C24 C25 C20 119.1(2) . . ?
C24 C25 C26 133.7(2) . . ?
C27 C26 C25 133.9(2) . . ?
C27 C26 C31 119.1(2) . . ?
C31 C26 C25 106.9(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.9(2) . . ?
C31 C30 H30 121.0 . . ?
N1 C31 C26 109.0(2) . . ?
C30 C31 N1 129.7(2) . . ?
C30 C31 C26 121.3(2) . . ?
C33 C32 C16 119.6(2) . . ?
C33 C32 C37 117.0(2) . . ?
C37 C32 C16 123.4(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C17 174.4(3) . . ?
C38 C39 C40 176.2(3) . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 C45 119.1(3) . . ?
C45 C40 C39 120.9(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C52 O5 C47 119.5(2) . . ?
C53 O7 C50 118.4(3) . . ?
C65 N2 C64 124.3(2) . . ?
C76 N2 C64 126.83(19) . . ?
C76 N2 C65 108.71(19) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O5 C47 C46 108.0(3) . . ?
O5 C47 H47 110.2 . . ?
O5 C47 C48 106.8(3) . . ?
C46 C47 H47 110.2 . . ?
C46 C47 C48 111.4(3) . . ?
C48 C47 H47 110.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O7 C50 H50 109.5 . . ?
C49 C50 O7 107.6(3) . . ?
C49 C50 H50 109.5 . . ?
C49 C50 C51 114.4(4) . . ?
C51 C50 O7 106.1(3) . . ?
C51 C50 H50 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 C52 C54 110.8(3) . . ?
O6 C52 O5 123.2(3) . . ?
O6 C52 C54 126.0(3) . . ?
O7 C53 C54 111.3(3) . . ?
O8 C53 O7 123.5(3) . . ?
O8 C53 C54 125.2(3) . . ?
C52 C54 C55 110.3(3) . . ?
C52 C54 C57 110.1(2) . . ?
C53 C54 C52 106.9(2) . . ?
C53 C54 C55 111.9(2) . . ?
C53 C54 C57 111.3(3) . . ?
C57 C54 C55 106.40(19) . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.8 . . ?
C62 C55 C54 104.9(2) . . ?
C62 C55 H55A 110.8 . . ?
C62 C55 H55B 110.8 . . ?
C58 C56 C57 131.2(2) . . ?
C58 C56 C62 116.1(2) . . ?
C62 C56 C57 112.7(2) . . ?
C54 C57 H57A 110.8 . . ?
C54 C57 H57B 110.8 . . ?
C56 C57 C54 104.5(2) . . ?
C56 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C56 C58 C59 121.2(2) . . ?
C56 C58 C63 143.9(2) . . ?
C59 C58 C63 94.86(19) . . ?
C58 C59 C60 124.8(2) . . ?
C58 C59 C64 92.5(2) . . ?
C60 C59 C64 142.7(2) . . ?
C59 C60 C61 114.4(2) . . ?
C59 C60 C77 121.8(2) . . ?
C61 C60 C77 123.8(2) . . ?
C60 C61 C83 121.6(2) . . ?
C62 C61 C60 120.4(2) . . ?
C62 C61 C83 117.9(2) . . ?
C56 C62 C55 110.3(2) . . ?
C56 C62 C61 123.0(2) . . ?
C61 C62 C55 126.7(2) . . ?
C58 C63 H63A 114.3 . . ?
C58 C63 H63B 114.3 . . ?
C58 C63 C64 85.84(18) . . ?
H63A C63 H63B 111.5 . . ?
C64 C63 H63A 114.3 . . ?
C64 C63 H63B 114.3 . . ?
N2 C64 C59 119.4(2) . . ?
N2 C64 C63 118.9(2) . . ?
N2 C64 H64 110.0 . . ?
C59 C64 C63 86.54(17) . . ?
C59 C64 H64 110.0 . . ?
C63 C64 H64 110.0 . . ?
N2 C65 C70 108.2(2) . . ?
C66 C65 N2 129.5(2) . . ?
C66 C65 C70 122.3(2) . . ?
C65 C66 H66 121.4 . . ?
C65 C66 C67 117.2(3) . . ?
C67 C66 H66 121.4 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(3) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.7 . . ?
C68 C69 C70 118.7(3) . . ?
C70 C69 H69 120.7 . . ?
C65 C70 C71 107.3(2) . . ?
C69 C70 C65 118.9(3) . . ?
C69 C70 C71 133.8(3) . . ?
C72 C71 C70 134.0(2) . . ?
C72 C71 C76 119.0(3) . . ?
C76 C71 C70 107.0(2) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.3(3) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.7(3) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.7(3) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 117.9(3) . . ?
C76 C75 H75 121.0 . . ?
N2 C76 C71 108.8(2) . . ?
C75 C76 N2 129.8(2) . . ?
C75 C76 C71 121.4(2) . . ?
C78 C77 C60 119.7(2) . . ?
C78 C77 C82 118.0(3) . . ?
C82 C77 C60 122.2(2) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.6(3) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 120.3 . . ?
C80 C79 C78 119.5(3) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.5 . . ?
C80 C81 C82 121.1(4) . . ?
C82 C81 H81 119.5 . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0(3) . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C61 179.3(3) . . ?
C83 C84 C85 175.9(3) . . ?
C86 C85 C84 120.8(2) . . ?
C86 C85 C90 118.7(3) . . ?
C90 C85 C84 120.5(3) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(3) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.7(3) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.2(3) . . ?
C90 C89 H89 119.9 . . ?
C85 C90 C89 120.3(3) . . ?
C85 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C9 C8 -63.0(3) . . . . ?
O1 C4 C9 C10 57.6(3) . . . . ?
O1 C4 C9 C13 176.8(2) . . . . ?
O2 C4 C9 C8 118.2(3) . . . . ?
O2 C4 C9 C10 -121.1(3) . . . . ?
O2 C4 C9 C13 -1.9(4) . . . . ?
O3 C8 C9 C4 -50.5(3) . . . . ?
O3 C8 C9 C10 -172.8(2) . . . . ?
O3 C8 C9 C13 72.0(2) . . . . ?
O4 C8 C9 C4 129.6(3) . . . . ?
O4 C8 C9 C10 7.2(4) . . . . ?
O4 C8 C9 C13 -107.9(3) . . . . ?
N1 C20 C21 C22 -177.6(2) . . . . ?
N1 C20 C25 C24 179.1(2) . . . . ?
N1 C20 C25 C26 0.7(3) . . . . ?
C2 O1 C4 O2 -4.3(4) . . . . ?
C2 O1 C4 C9 177.0(3) . . . . ?
C4 O1 C2 C1 -84.9(3) . . . . ?
C4 O1 C2 C3 153.2(3) . . . . ?
C4 C9 C10 C11 144.7(2) . . . . ?
C4 C9 C13 C12 -144.9(2) . . . . ?
C6 O3 C8 O4 -1.6(4) . . . . ?
C6 O3 C8 C9 178.4(2) . . . . ?
C8 O3 C6 C5 -159.0(3) . . . . ?
C8 O3 C6 C7 78.3(4) . . . . ?
C8 C9 C10 C11 -96.2(2) . . . . ?
C8 C9 C13 C12 96.1(2) . . . . ?
C9 C10 C11 C12 -13.2(3) . . . . ?
C9 C10 C11 C14 167.4(2) . . . . ?
C10 C9 C13 C12 -21.7(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C11 C12 C17 179.8(2) . . . . ?
C10 C11 C14 C15 -177.8(2) . . . . ?
C10 C11 C14 C18 -0.9(5) . . . . ?
C11 C12 C13 C9 14.3(3) . . . . ?
C11 C12 C17 C16 -1.9(3) . . . . ?
C11 C12 C17 C38 178.5(2) . . . . ?
C11 C14 C15 C16 -2.6(4) . . . . ?
C11 C14 C15 C19 174.4(2) . . . . ?
C11 C14 C18 C19 -173.7(3) . . . . ?
C12 C11 C14 C15 2.8(3) . . . . ?
C12 C11 C14 C18 179.7(3) . . . . ?
C13 C9 C10 C11 21.3(2) . . . . ?
C13 C12 C17 C16 178.7(2) . . . . ?
C13 C12 C17 C38 -0.8(3) . . . . ?
C14 C11 C12 C13 178.8(2) . . . . ?
C14 C11 C12 C17 -0.6(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C32 178.4(2) . . . . ?
C14 C15 C19 N1 125.0(2) . . . . ?
C14 C15 C19 C18 3.63(18) . . . . ?
C14 C18 C19 N1 -126.0(2) . . . . ?
C14 C18 C19 C15 -3.32(16) . . . . ?
C15 C14 C18 C19 3.68(18) . . . . ?
C15 C16 C17 C12 2.2(3) . . . . ?
C15 C16 C17 C38 -178.3(2) . . . . ?
C15 C16 C32 C33 -28.9(3) . . . . ?
C15 C16 C32 C37 151.0(2) . . . . ?
C16 C15 C19 N1 -59.1(4) . . . . ?
C16 C15 C19 C18 179.5(3) . . . . ?
C16 C32 C33 C34 -178.2(2) . . . . ?
C16 C32 C37 C36 177.8(2) . . . . ?
C17 C12 C13 C9 -166.3(2) . . . . ?
C17 C16 C32 C33 149.4(2) . . . . ?
C17 C16 C32 C37 -30.7(3) . . . . ?
C18 C14 C15 C16 179.3(2) . . . . ?
C18 C14 C15 C19 -3.79(19) . . . . ?
C19 N1 C20 C21 7.2(4) . . . . ?
C19 N1 C20 C25 -171.8(2) . . . . ?
C19 N1 C31 C26 171.6(2) . . . . ?
C19 N1 C31 C30 -7.9(4) . . . . ?
C19 C15 C16 C17 -175.0(3) . . . . ?
C19 C15 C16 C32 3.4(4) . . . . ?
C20 N1 C19 C15 -49.3(3) . . . . ?
C20 N1 C19 C18 54.6(3) . . . . ?
C20 N1 C31 C26 0.3(3) . . . . ?
C20 N1 C31 C30 -179.1(3) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C20 C25 C26 C27 176.8(3) . . . . ?
C20 C25 C26 C31 -0.5(3) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
C21 C20 C25 C26 -178.4(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C20 -1.1(4) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C24 C25 C26 C31 -178.6(3) . . . . ?
C25 C20 C21 C22 1.3(4) . . . . ?
C25 C26 C27 C28 -177.2(3) . . . . ?
C25 C26 C31 N1 0.1(3) . . . . ?
C25 C26 C31 C30 179.6(2) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C27 C26 C31 N1 -177.6(2) . . . . ?
C27 C26 C31 C30 1.9(4) . . . . ?
C27 C28 C29 C30 2.1(5) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 N1 177.8(3) . . . . ?
C29 C30 C31 C26 -1.6(4) . . . . ?
C31 N1 C19 C15 141.0(2) . . . . ?
C31 N1 C19 C18 -115.2(3) . . . . ?
C31 N1 C20 C21 178.4(3) . . . . ?
C31 N1 C20 C25 -0.6(3) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C32 C16 C17 C12 -176.2(2) . . . . ?
C32 C16 C17 C38 3.3(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C32 C37 C36 -2.3(4) . . . . ?
C33 C34 C35 C36 -2.3(4) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C35 C36 C37 C32 0.4(4) . . . . ?
C37 C32 C33 C34 1.9(3) . . . . ?
C39 C40 C41 C42 178.1(3) . . . . ?
C39 C40 C45 C44 -178.0(3) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C40 C45 C44 0.8(4) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C40 -0.4(5) . . . . ?
C45 C40 C41 C42 -0.7(4) . . . . ?
O5 C52 C54 C53 -53.3(3) . . . . ?
O5 C52 C54 C55 -175.1(2) . . . . ?
O5 C52 C54 C57 67.8(3) . . . . ?
O6 C52 C54 C53 126.9(4) . . . . ?
O6 C52 C54 C55 5.0(4) . . . . ?
O6 C52 C54 C57 -112.1(4) . . . . ?
O7 C53 C54 C52 -63.1(3) . . . . ?
O7 C53 C54 C55 57.7(3) . . . . ?
O7 C53 C54 C57 176.6(2) . . . . ?
O8 C53 C54 C52 115.8(3) . . . . ?
O8 C53 C54 C55 -123.4(3) . . . . ?
O8 C53 C54 C57 -4.5(4) . . . . ?
N2 C65 C66 C67 179.1(3) . . . . ?
N2 C65 C70 C69 -179.8(2) . . . . ?
N2 C65 C70 C71 -1.6(3) . . . . ?
C47 O5 C52 O6 -0.7(4) . . . . ?
C47 O5 C52 C54 179.5(2) . . . . ?
C50 O7 C53 O8 -0.8(5) . . . . ?
C50 O7 C53 C54 178.1(3) . . . . ?
C52 O5 C47 C46 -82.3(4) . . . . ?
C52 O5 C47 C48 157.8(3) . . . . ?
C52 C54 C55 C62 -108.7(3) . . . . ?
C52 C54 C57 C56 109.1(3) . . . . ?
C53 O7 C50 C49 -116.2(4) . . . . ?
C53 O7 C50 C51 120.9(4) . . . . ?
C53 C54 C55 C62 132.4(3) . . . . ?
C53 C54 C57 C56 -132.5(3) . . . . ?
C54 C55 C62 C56 -7.0(3) . . . . ?
C54 C55 C62 C61 175.1(3) . . . . ?
C55 C54 C57 C56 -10.4(3) . . . . ?
C56 C58 C59 C60 2.3(4) . . . . ?
C56 C58 C59 C64 -177.7(2) . . . . ?
C56 C58 C63 C64 178.7(4) . . . . ?
C57 C54 C55 C62 10.6(3) . . . . ?
C57 C56 C58 C59 -178.8(3) . . . . ?
C57 C56 C58 C63 -2.0(6) . . . . ?
C57 C56 C62 C55 0.3(4) . . . . ?
C57 C56 C62 C61 178.4(3) . . . . ?
C58 C56 C57 C54 -176.1(3) . . . . ?
C58 C56 C62 C55 -177.5(2) . . . . ?
C58 C56 C62 C61 0.5(4) . . . . ?
C58 C59 C60 C61 -1.9(4) . . . . ?
C58 C59 C60 C77 177.0(2) . . . . ?
C58 C59 C64 N2 -125.4(2) . . . . ?
C58 C59 C64 C63 -3.9(2) . . . . ?
C58 C63 C64 N2 125.5(2) . . . . ?
C58 C63 C64 C59 3.61(18) . . . . ?
C59 C58 C63 C64 -4.0(2) . . . . ?
C59 C60 C61 C62 0.8(3) . . . . ?
C59 C60 C61 C83 -176.5(2) . . . . ?
C59 C60 C77 C78 37.4(3) . . . . ?
C59 C60 C77 C82 -139.9(3) . . . . ?
C60 C59 C64 N2 54.5(5) . . . . ?
C60 C59 C64 C63 176.0(3) . . . . ?
C60 C61 C62 C55 177.5(3) . . . . ?
C60 C61 C62 C56 -0.2(4) . . . . ?
C60 C77 C78 C79 179.9(3) . . . . ?
C60 C77 C82 C81 179.9(3) . . . . ?
C61 C60 C77 C78 -143.9(3) . . . . ?
C61 C60 C77 C82 38.8(4) . . . . ?
C62 C56 C57 C54 6.5(3) . . . . ?
C62 C56 C58 C59 -1.5(4) . . . . ?
C62 C56 C58 C63 175.4(3) . . . . ?
C63 C58 C59 C60 -175.8(2) . . . . ?
C63 C58 C59 C64 4.1(2) . . . . ?
C64 N2 C65 C66 5.2(4) . . . . ?
C64 N2 C65 C70 -175.1(2) . . . . ?
C64 N2 C76 C71 175.8(2) . . . . ?
C64 N2 C76 C75 -4.4(4) . . . . ?
C64 C59 C60 C61 178.2(3) . . . . ?
C64 C59 C60 C77 -3.0(5) . . . . ?
C65 N2 C64 C59 -144.0(2) . . . . ?
C65 N2 C64 C63 112.5(3) . . . . ?
C65 N2 C76 C71 -0.4(3) . . . . ?
C65 N2 C76 C75 179.4(3) . . . . ?
C65 C66 C67 C68 1.4(4) . . . . ?
C65 C70 C71 C72 -177.5(3) . . . . ?
C65 C70 C71 C76 1.3(3) . . . . ?
C66 C65 C70 C69 0.0(4) . . . . ?
C66 C65 C70 C71 178.2(2) . . . . ?
C66 C67 C68 C69 -1.4(5) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C65 0.0(4) . . . . ?
C68 C69 C70 C71 -177.6(3) . . . . ?
C69 C70 C71 C72 0.4(5) . . . . ?
C69 C70 C71 C76 179.2(3) . . . . ?
C70 C65 C66 C67 -0.7(4) . . . . ?
C70 C71 C72 C73 179.8(3) . . . . ?
C70 C71 C76 N2 -0.6(3) . . . . ?
C70 C71 C76 C75 179.6(2) . . . . ?
C71 C72 C73 C74 -0.4(5) . . . . ?
C72 C71 C76 N2 178.5(2) . . . . ?
C72 C71 C76 C75 -1.4(4) . . . . ?
C72 C73 C74 C75 0.0(5) . . . . ?
C73 C74 C75 C76 -0.3(5) . . . . ?
C74 C75 C76 N2 -178.8(3) . . . . ?
C74 C75 C76 C71 1.0(4) . . . . ?
C76 N2 C64 C59 40.3(4) . . . . ?
C76 N2 C64 C63 -63.1(3) . . . . ?
C76 N2 C65 C66 -178.5(3) . . . . ?
C76 N2 C65 C70 1.2(3) . . . . ?
C76 C71 C72 C73 1.1(4) . . . . ?
C77 C60 C61 C62 -178.0(2) . . . . ?
C77 C60 C61 C83 4.6(4) . . . . ?
C77 C78 C79 C80 0.9(5) . . . . ?
C78 C77 C82 C81 2.5(4) . . . . ?
C78 C79 C80 C81 0.9(6) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C80 C81 C82 C77 -0.8(5) . . . . ?
C82 C77 C78 C79 -2.6(4) . . . . ?
C83 C61 C62 C55 -5.1(4) . . . . ?
C83 C61 C62 C56 177.2(2) . . . . ?
C84 C85 C86 C87 -179.2(3) . . . . ?
C84 C85 C90 C89 177.7(3) . . . . ?
C85 C86 C87 C88 1.2(5) . . . . ?
C86 C85 C90 C89 -0.8(4) . . . . ?
C86 C87 C88 C89 -0.2(5) . . . . ?
C87 C88 C89 C90 -1.4(5) . . . . ?
C88 C89 C90 C85 1.9(5) . . . . ?
C90 C85 C86 C87 -0.7(4) . . . . ?

_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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2427038'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H22 Cl2 O5 S, H2 O'
_chemical_formula_sum            'C29 H24 Cl2 O6 S'
_chemical_formula_weight         571.44
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.9343(11)
_cell_length_b                   15.0713(8)
_cell_length_c                   9.1726(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.192(2)
_cell_angle_gamma                90
_cell_volume                     2889.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      5.38
_shelx_estimated_absorpt_T_max   0.582
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5253
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.6975.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.494
_diffrn_reflns_theta_min         5.653
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4663
_reflns_number_total             5279
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1145P)²+0.7549P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Free rotating group:
 O6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22),
 C24(H24), C25(H25)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.91807(16) 0.6993(2) 0.5192(5) 0.1123(13) Uani 1 1 d . . . . .
H1A H 0.9328 0.6597 0.4463 0.168 Uiso 1 1 calc R U . . .
H1B H 0.9530 0.7358 0.5557 0.168 Uiso 1 1 calc R U . . .
H1C H 0.8846 0.7362 0.4767 0.168 Uiso 1 1 calc R U . . .
C2 C 0.84766(11) 0.59005(16) 0.6027(4) 0.0713(7) Uani 1 1 d . . . . .
C3 C 0.82946(10) 0.53810(14) 0.7341(3) 0.0633(6) Uani 1 1 d . . . . .
C4 C 0.81519(14) 0.6025(2) 0.8546(4) 0.0867(9) Uani 1 1 d . . . . .
C5 C 0.7459(2) 0.7214(4) 0.9123(8) 0.169(3) Uani 1 1 d . . . . .
H5A H 0.7615 0.7800 0.8935 0.253 Uiso 1 1 calc R U . . .
H5B H 0.7603 0.7035 1.0091 0.253 Uiso 1 1 calc R U . . .
H5C H 0.7000 0.7216 0.9042 0.253 Uiso 1 1 calc R U . . .
C6 C 0.76932(10) 0.48018(15) 0.6959(3) 0.0654(6) Uani 1 1 d . . . . .
H6 H 0.7274 0.4993 0.6772 0.078 Uiso 1 1 calc R U . . .
C7 C 0.79373(10) 0.38697(13) 0.6962(2) 0.0535(5) Uani 1 1 d . . . . .
C8 C 0.85702(10) 0.38250(13) 0.7415(2) 0.0526(5) Uani 1 1 d . . . . .
C9 C 0.88456(11) 0.47235(14) 0.7788(3) 0.0678(6) Uani 1 1 d . . . . .
H9 H 0.9252 0.4856 0.8193 0.081 Uiso 1 1 calc R U . . .
C10 C 0.75687(9) 0.31107(14) 0.6611(2) 0.0541(5) Uani 1 1 d . . . . .
C11 C 0.69026(10) 0.32113(15) 0.6221(3) 0.0617(5) Uani 1 1 d . . . . .
C12 C 0.63548(11) 0.33273(18) 0.5869(3) 0.0728(7) Uani 1 1 d . . . . .
C13 C 0.56935(11) 0.34234(18) 0.5375(3) 0.0735(7) Uani 1 1 d . . . . .
C14 C 0.55156(15) 0.3946(3) 0.4210(5) 0.1051(12) Uani 1 1 d . . . . .
H14 H 0.5829 0.4252 0.3734 0.126 Uiso 1 1 calc R U . . .
C15 C 0.48810(17) 0.4035(3) 0.3715(5) 0.1189(14) Uani 1 1 d . . . . .
H15 H 0.4766 0.4397 0.2922 0.143 Uiso 1 1 calc R U . . .
C16 C 0.44302(13) 0.3575(3) 0.4429(5) 0.0962(10) Uani 1 1 d . . . . .
C17 C 0.45867(16) 0.3054(3) 0.5549(6) 0.1299(16) Uani 1 1 d . . . . .
H17 H 0.4271 0.2742 0.6005 0.156 Uiso 1 1 calc R U . . .
C18 C 0.52229(15) 0.2972(3) 0.6047(5) 0.1204(15) Uani 1 1 d . . . . .
H18 H 0.5330 0.2607 0.6841 0.144 Uiso 1 1 calc R U . . .
C19 C 0.78668(9) 0.22796(14) 0.6721(2) 0.0519(4) Uani 1 1 d . . . . .
C20 C 0.74666(10) 0.14674(15) 0.6490(3) 0.0570(5) Uani 1 1 d . . . . .
C21 C 0.70873(12) 0.13515(19) 0.5213(3) 0.0701(6) Uani 1 1 d . . . . .
H21 H 0.7114 0.1756 0.4453 0.084 Uiso 1 1 calc R U . . .
C22 C 0.66688(13) 0.0641(2) 0.5055(4) 0.0868(9) Uani 1 1 d . . . . .
H22 H 0.6411 0.0571 0.4203 0.104 Uiso 1 1 calc R U . . .
C23 C 0.66408(15) 0.0039(2) 0.6180(4) 0.0932(10) Uani 1 1 d . . . . .
C24 C 0.70145(15) 0.0120(2) 0.7436(4) 0.0883(8) Uani 1 1 d . . . . .
H24 H 0.6994 -0.0300 0.8175 0.106 Uiso 1 1 calc R U . . .
C25 C 0.74264(13) 0.08394(18) 0.7598(3) 0.0722(6) Uani 1 1 d . . . . .
H25 H 0.7679 0.0904 0.8458 0.087 Uiso 1 1 calc R U . . .
C26 C 0.85290(9) 0.22411(13) 0.7126(2) 0.0504(4) Uani 1 1 d . . . . .
C27 C 0.91997(14) 0.10152(18) 0.8949(3) 0.0734(6) Uani 1 1 d . . . . .
H27A H 0.9461 0.1510 0.9268 0.110 Uiso 1 1 calc R U . . .
H27B H 0.9451 0.0482 0.8999 0.110 Uiso 1 1 calc R U . . .
H27C H 0.8847 0.0957 0.9569 0.110 Uiso 1 1 calc R U . . .
C28 C 0.96276(11) 0.13352(16) 0.6201(3) 0.0634(5) Uani 1 1 d . . . . .
H28A H 0.9533 0.1579 0.5246 0.095 Uiso 1 1 calc R U . . .
H28B H 0.9834 0.0771 0.6113 0.095 Uiso 1 1 calc R U . . .
H28C H 0.9906 0.1732 0.6756 0.095 Uiso 1 1 calc R U . . .
C29 C 0.89107(9) 0.30064(13) 0.7512(2) 0.0509(4) Uani 1 1 d . . . . .
Cl1 Cl 0.36300(4) 0.36839(9) 0.38226(18) 0.1440(5) Uani 1 1 d . . . . .
Cl2 Cl 0.61046(6) -0.08472(9) 0.59923(18) 0.1541(6) Uani 1 1 d . . . . .
O1 O 0.89374(9) 0.64832(14) 0.6381(3) 0.0902(6) Uani 1 1 d . . . . .
O2 O 0.82638(12) 0.57824(17) 0.4805(3) 0.1036(7) Uani 1 1 d . . . . .
O3 O 0.77017(10) 0.65936(16) 0.8060(4) 0.1131(9) Uani 1 1 d . . . . .
O4 O 0.83962(17) 0.6029(2) 0.9746(4) 0.1294(10) Uani 1 1 d . . . . .
O5 O 0.95055(7) 0.29600(9) 0.78957(18) 0.0603(4) Uani 1 1 d . . . . .
S1 S 0.89012(2) 0.11948(3) 0.71096(6) 0.05480(19) Uani 1 1 d . . . . .
O6 O 1.04412(11) 0.42642(15) 0.8006(4) 0.1090(8) Uani 1 1 d G . . . .
H6A H 1.0166 0.3862 0.7807 0.164 Uiso 1 1 d G U . . .
H6B H 1.0784 0.3983 0.8232 0.164 Uiso 1 1 d G 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.450(5) . ?
C2 C3 1.504(4) . ?
C2 O1 1.332(3) . ?
C2 O2 1.196(4) . ?
C3 C4 1.514(4) . ?
C3 C6 1.556(3) . ?
C3 C9 1.558(3) . ?
C4 O3 1.332(4) . ?
C4 O4 1.188(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 O3 1.463(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.495(3) . ?
C7 C8 1.368(3) . ?
C7 C10 1.407(3) . ?
C8 C9 1.504(3) . ?
C8 C29 1.425(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.428(3) . ?
C10 C19 1.401(3) . ?
C11 C12 1.187(3) . ?
C12 C13 1.440(3) . ?
C13 C14 1.363(5) . ?
C13 C18 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(6) . ?
C16 C17 1.320(6) . ?
C16 Cl1 1.743(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.492(3) . ?
C19 C26 1.416(3) . ?
C20 C21 1.389(3) . ?
C20 C25 1.395(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 C24 1.361(5) . ?
C23 Cl2 1.747(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C29 1.436(3) . ?
C26 S1 1.759(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 S1 1.787(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 S1 1.787(2) . ?
C29 O5 1.277(2) . ?
O6 H6A 0.8497 . ?
O6 H6B 0.8502 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
O1 C2 C3 111.1(2) . . ?
O2 C2 C3 125.1(2) . . ?
O2 C2 O1 123.7(3) . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 C6 110.5(2) . . ?
C2 C3 C9 109.0(2) . . ?
C4 C3 C6 109.5(2) . . ?
C4 C3 C9 112.9(2) . . ?
C6 C3 C9 106.28(17) . . ?
O3 C4 C3 109.4(3) . . ?
O4 C4 C3 126.0(3) . . ?
O4 C4 O3 124.6(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
C3 C6 H6 127.6 . . ?
C7 C6 C3 104.76(17) . . ?
C7 C6 H6 127.6 . . ?
C8 C7 C6 111.83(17) . . ?
C8 C7 C10 122.61(18) . . ?
C10 C7 C6 125.50(18) . . ?
C7 C8 C9 112.18(17) . . ?
C7 C8 C29 122.29(18) . . ?
C29 C8 C9 125.53(18) . . ?
C3 C9 H9 127.9 . . ?
C8 C9 C3 104.11(16) . . ?
C8 C9 H9 127.9 . . ?
C7 C10 C11 119.10(19) . . ?
C19 C10 C7 118.30(17) . . ?
C19 C10 C11 122.54(19) . . ?
C12 C11 C10 177.3(3) . . ?
C11 C12 C13 176.3(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 C18 117.9(3) . . ?
C18 C13 C12 120.7(3) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 Cl1 118.4(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 Cl1 119.8(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C10 C19 C20 118.63(17) . . ?
C10 C19 C26 118.77(18) . . ?
C26 C19 C20 122.51(18) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 C25 118.3(2) . . ?
C25 C20 C19 120.6(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 Cl2 118.9(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 Cl2 119.2(3) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C19 C26 C29 123.70(18) . . ?
C19 C26 S1 117.51(15) . . ?
C29 C26 S1 118.77(14) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
C8 C29 C26 114.22(17) . . ?
O5 C29 C8 122.77(18) . . ?
O5 C29 C26 123.00(18) . . ?
C2 O1 C1 116.5(3) . . ?
C4 O3 C5 117.0(4) . . ?
C26 S1 C27 105.05(12) . . ?
C26 S1 C28 106.65(11) . . ?
C28 S1 C27 101.32(13) . . ?
H6A O6 H6B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 O3 55.7(3) . . . . ?
C2 C3 C4 O4 -124.8(4) . . . . ?
C2 C3 C6 C7 109.3(2) . . . . ?
C2 C3 C9 C8 -110.3(2) . . . . ?
C3 C2 O1 C1 176.7(2) . . . . ?
C3 C4 O3 C5 174.3(3) . . . . ?
C3 C6 C7 C8 5.6(3) . . . . ?
C3 C6 C7 C10 -177.1(2) . . . . ?
C4 C3 C6 C7 -131.0(2) . . . . ?
C4 C3 C9 C8 128.8(2) . . . . ?
C6 C3 C4 O3 -65.1(3) . . . . ?
C6 C3 C4 O4 114.5(4) . . . . ?
C6 C3 C9 C8 8.8(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C8 C29 179.9(2) . . . . ?
C6 C7 C10 C11 -0.3(4) . . . . ?
C6 C7 C10 C19 -177.6(2) . . . . ?
C7 C8 C9 C3 -5.7(3) . . . . ?
C7 C8 C29 C26 -1.3(3) . . . . ?
C7 C8 C29 O5 178.1(2) . . . . ?
C7 C10 C19 C20 174.2(2) . . . . ?
C7 C10 C19 C26 -2.3(3) . . . . ?
C8 C7 C10 C11 176.7(2) . . . . ?
C8 C7 C10 C19 -0.6(3) . . . . ?
C9 C3 C4 O3 176.7(2) . . . . ?
C9 C3 C4 O4 -3.7(5) . . . . ?
C9 C3 C6 C7 -8.8(3) . . . . ?
C9 C8 C29 C26 178.4(2) . . . . ?
C9 C8 C29 O5 -2.2(4) . . . . ?
C10 C7 C8 C9 -177.3(2) . . . . ?
C10 C7 C8 C29 2.5(4) . . . . ?
C10 C19 C20 C21 55.6(3) . . . . ?
C10 C19 C20 C25 -119.3(3) . . . . ?
C10 C19 C26 C29 3.5(3) . . . . ?
C10 C19 C26 S1 -175.00(16) . . . . ?
C11 C10 C19 C20 -3.0(3) . . . . ?
C11 C10 C19 C26 -179.5(2) . . . . ?
C12 C13 C14 C15 179.2(4) . . . . ?
C12 C13 C18 C17 -178.8(4) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C13 C18 C17 -0.4(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C14 C15 C16 Cl1 179.8(4) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C18 C13 C14 C15 0.8(7) . . . . ?
C19 C20 C21 C22 -173.7(2) . . . . ?
C19 C20 C25 C24 174.6(2) . . . . ?
C19 C26 C29 C8 -1.7(3) . . . . ?
C19 C26 C29 O5 178.9(2) . . . . ?
C19 C26 S1 C27 -119.35(19) . . . . ?
C19 C26 S1 C28 133.64(17) . . . . ?
C20 C19 C26 C29 -172.8(2) . . . . ?
C20 C19 C26 S1 8.6(3) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C21 C22 C23 Cl2 179.0(2) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C23 C24 C25 C20 -0.8(5) . . . . ?
C25 C20 C21 C22 1.4(4) . . . . ?
C26 C19 C20 C21 -128.0(2) . . . . ?
C26 C19 C20 C25 57.0(3) . . . . ?
C29 C8 C9 C3 174.5(2) . . . . ?
C29 C26 S1 C27 62.1(2) . . . . ?
C29 C26 S1 C28 -45.0(2) . . . . ?
Cl1 C16 C17 C18 -179.3(4) . . . . ?
Cl2 C23 C24 C25 -178.1(2) . . . . ?
O1 C2 C3 C4 51.8(3) . . . . ?
O1 C2 C3 C6 171.9(2) . . . . ?
O1 C2 C3 C9 -71.7(3) . . . . ?
O2 C2 C3 C4 -131.9(3) . . . . ?
O2 C2 C3 C6 -11.7(4) . . . . ?
O2 C2 C3 C9 104.7(3) . . . . ?
O2 C2 O1 C1 0.3(4) . . . . ?
O4 C4 O3 C5 -5.2(6) . . . . ?
S1 C26 C29 C8 176.80(16) . . . . ?
S1 C26 C29 O5 -2.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
