# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2_DEDOT
_database_code_depnum_ccdc_archive 'CCDC 2301539'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
#2022gu0027_150k_r1
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 N4 O8 S'
_chemical_formula_sum            'C50 H46 N4 O8 S'
_chemical_formula_weight         862.97
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.6681(5)
_cell_length_b                   18.0603(6)
_cell_length_c                   16.6318(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.2120(10)
_cell_angle_gamma                90
_cell_volume                     4411.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.262
_cell_measurement_theta_min      2.636
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_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                7067
_reflns_number_total             9011
_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       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.015
_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)+(0.0359P)²+1.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1030
_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
 C4-C3 \\sim C3A-C4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3 \\sim C3A \\sim C4 \\sim C4A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
4. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4A,H4B), C4A(H4AA,H4AB)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C25(H25), C26(H26), C31(H31), C32(H32), C34(H34), C35(H35),
  C37(H37), C38(H38), C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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
S1 S 0.52549(3) 0.27924(2) 0.52028(2) 0.02235(10) Uani 1 1 d . . . . .
O1 O 0.48528(8) 0.29626(7) 0.73105(7) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.67558(8) 0.27921(7) 0.78291(7) 0.0311(3) Uani 1 1 d . . . . .
O3 O 0.70211(8) 0.23442(8) 0.54348(8) 0.0353(3) Uani 1 1 d . . . . .
O4 O 0.87093(9) 0.46944(8) 1.27501(8) 0.0411(3) Uani 1 1 d . . . . .
O5 O 0.93881(9) 0.79698(7) 0.85354(9) 0.0397(3) Uani 1 1 d . . . . .
O6 O 0.32293(8) 0.25574(7) 0.57259(8) 0.0325(3) Uani 1 1 d . . . . .
O7 O 0.43318(9) 0.39593(7) -0.07543(8) 0.0345(3) Uani 1 1 d . . . . .
O8 O 0.84232(9) 0.55126(9) 0.52532(9) 0.0530(4) Uani 1 1 d . . . . .
N1 N 0.79065(9) 0.29326(8) 0.67587(9) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.30988(9) 0.30367(9) 0.44181(9) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.84913(10) 0.51816(8) 0.93294(9) 0.0265(3) Uani 1 1 d . . . . .
N4 N 0.49558(9) 0.44904(9) 0.28086(9) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.46096(11) 0.28815(9) 0.57578(10) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.51632(11) 0.28927(9) 0.66884(10) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.5506(3) 0.2846(4) 0.8230(4) 0.0305(11) Uani 0.616(8) 1 d D U P A 1
H3A H 0.556970 0.230909 0.836449 0.037 Uiso 0.616(8) 1 calc R U P A 1
H3B H 0.530159 0.308722 0.863640 0.037 Uiso 0.616(8) 1 calc R U P A 1
C3A C 0.5657(7) 0.3141(6) 0.8221(6) 0.038(2) Uani 0.384(8) 1 d D U P A 2
H3AA H 0.583938 0.366149 0.821539 0.046 Uiso 0.384(8) 1 calc R U P A 2
H3AB H 0.547075 0.309323 0.870257 0.046 Uiso 0.384(8) 1 calc R U P A 2
C4 C 0.6409(2) 0.3160(3) 0.84091(19) 0.0300(11) Uani 0.616(8) 1 d D U P A 1
H4A H 0.634493 0.369841 0.827985 0.036 Uiso 0.616(8) 1 calc R U P A 1
H4B H 0.685466 0.309151 0.906060 0.036 Uiso 0.616(8) 1 calc R U P A 1
C4A C 0.6444(4) 0.2658(6) 0.8447(3) 0.039(2) Uani 0.384(8) 1 d D U P A 2
H4AA H 0.692946 0.276313 0.907372 0.047 Uiso 0.384(8) 1 calc R U P A 2
H4AB H 0.626306 0.213241 0.841600 0.047 Uiso 0.384(8) 1 calc R U P A 2
C5 C 0.60988(11) 0.28304(9) 0.69427(10) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.62644(11) 0.27839(9) 0.62122(10) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.70853(11) 0.26763(9) 0.61104(10) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.80198(10) 0.34960(9) 0.74120(10) 0.0217(3) Uani 1 1 d . . . . .
C9 C 0.86298(11) 0.33803(10) 0.83300(11) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.894307 0.292171 0.851997 0.030 Uiso 1 1 calc R U . . .
C10 C 0.87815(11) 0.39269(10) 0.89643(11) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.919989 0.384325 0.958854 0.030 Uiso 1 1 calc R U . . .
C11 C 0.83260(11) 0.46000(9) 0.86961(10) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.77113(11) 0.47128(9) 0.77806(10) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.739025 0.516811 0.759114 0.029 Uiso 1 1 calc R U . . .
C13 C 0.75649(11) 0.41629(9) 0.71426(10) 0.0231(4) Uani 1 1 d . . . . .
H13 H 0.714958 0.424607 0.651734 0.028 Uiso 1 1 calc R U . . .
C14 C 0.85500(11) 0.50411(9) 1.01929(10) 0.0229(4) Uani 1 1 d . . . . .
C15 C 0.80877(12) 0.44511(10) 1.03201(11) 0.0272(4) Uani 1 1 d . . . . .
H15 H 0.773424 0.413406 0.982054 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81303(12) 0.43138(10) 1.11611(12) 0.0288(4) Uani 1 1 d . . . . .
H16 H 0.781453 0.390285 1.123369 0.035 Uiso 1 1 calc R U . . .
C17 C 0.86307(12) 0.47740(10) 1.18911(11) 0.0286(4) Uani 1 1 d . . . . .
C18 C 0.90947(12) 0.53680(10) 1.17743(11) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.943939 0.568795 1.227359 0.036 Uiso 1 1 calc R U . . .
C19 C 0.90608(11) 0.54996(10) 1.09374(11) 0.0252(4) Uani 1 1 d . . . . .
H19 H 0.938775 0.590488 1.087046 0.030 Uiso 1 1 calc R U . . .
C20 C 0.82315(17) 0.41052(14) 1.28925(15) 0.0557(6) Uani 1 1 d . . . . .
H20A H 0.758084 0.414932 1.246279 0.084 Uiso 1 1 calc R U . . .
H20B H 0.832207 0.412575 1.351873 0.084 Uiso 1 1 calc R U . . .
H20C H 0.846046 0.363232 1.279447 0.084 Uiso 1 1 calc R U . . .
C21 C 0.86816(11) 0.59010(9) 0.91026(10) 0.0217(3) Uani 1 1 d . . . . .
C22 C 0.82958(11) 0.65288(9) 0.92548(11) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.787213 0.647947 0.948227 0.029 Uiso 1 1 calc R U . . .
C23 C 0.85188(11) 0.72272(10) 0.90801(11) 0.0255(4) Uani 1 1 d . . . . .
H23 H 0.826191 0.765388 0.920352 0.031 Uiso 1 1 calc R U . . .
C24 C 0.91169(11) 0.73031(10) 0.87252(11) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.94746(11) 0.66749(10) 0.85322(11) 0.0265(4) Uani 1 1 d . . . . .
H25 H 0.986653 0.672337 0.826655 0.032 Uiso 1 1 calc R U . . .
C26 C 0.92640(11) 0.59809(10) 0.87240(10) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.951818 0.555432 0.859679 0.029 Uiso 1 1 calc R U . . .
C27 C 0.90677(19) 0.86156(12) 0.87837(19) 0.0613(7) Uani 1 1 d . . . . .
H27A H 0.840518 0.864982 0.841089 0.092 Uiso 1 1 calc R U . . .
H27B H 0.935304 0.905466 0.868134 0.092 Uiso 1 1 calc R U . . .
H27C H 0.922428 0.858717 0.942979 0.092 Uiso 1 1 calc R U . . .
C28 C 0.87026(12) 0.27762(11) 0.66333(13) 0.0343(4) Uani 1 1 d . . . . .
H28A H 0.876287 0.316168 0.625063 0.051 Uiso 1 1 calc R U . . .
H28B H 0.862665 0.229351 0.633651 0.051 Uiso 1 1 calc R U . . .
H28C H 0.925076 0.276861 0.722878 0.051 Uiso 1 1 calc R U . . .
C29 C 0.36003(11) 0.28233(9) 0.53054(11) 0.0243(4) Uani 1 1 d . . . . .
C30 C 0.34738(10) 0.34512(10) 0.39395(10) 0.0230(4) Uani 1 1 d . . . . .
C31 C 0.34599(11) 0.31569(10) 0.31590(10) 0.0251(4) Uani 1 1 d . . . . .
H31 H 0.313386 0.271277 0.290102 0.030 Uiso 1 1 calc R U . . .
C32 C 0.39180(11) 0.35074(9) 0.27572(10) 0.0238(4) Uani 1 1 d . . . . .
H32 H 0.390207 0.330538 0.222243 0.029 Uiso 1 1 calc R U . . .
C33 C 0.44019(10) 0.41552(9) 0.31345(10) 0.0214(3) Uani 1 1 d . . . . .
C34 C 0.43483(11) 0.44805(9) 0.38715(10) 0.0225(3) Uani 1 1 d . . . . .
H34 H 0.463376 0.494441 0.410155 0.027 Uiso 1 1 calc R U . . .
C35 C 0.38841(10) 0.41329(10) 0.42669(10) 0.0227(4) Uani 1 1 d . . . . .
H35 H 0.384540 0.436006 0.476259 0.027 Uiso 1 1 calc R U . . .
C36 C 0.47874(11) 0.43706(10) 0.18906(10) 0.0240(4) Uani 1 1 d . . . . .
C37 C 0.39256(12) 0.44774(10) 0.11700(11) 0.0280(4) Uani 1 1 d . . . . .
H37 H 0.344990 0.464517 0.128618 0.034 Uiso 1 1 calc R U . . .
C38 C 0.37450(12) 0.43422(10) 0.02748(11) 0.0283(4) Uani 1 1 d . . . . .
H38 H 0.314617 0.440380 -0.021404 0.034 Uiso 1 1 calc R U . . .
C39 C 0.44408(12) 0.41184(10) 0.01024(11) 0.0264(4) Uani 1 1 d . . . . .
C40 C 0.53144(12) 0.40388(10) 0.08171(11) 0.0283(4) Uani 1 1 d . . . . .
H40 H 0.579961 0.390747 0.069724 0.034 Uiso 1 1 calc R U . . .
C41 C 0.54807(11) 0.41505(10) 0.17045(11) 0.0267(4) Uani 1 1 d . . . . .
H41 H 0.607667 0.407561 0.219328 0.032 Uiso 1 1 calc R U . . .
C42 C 0.34344(14) 0.39840(13) -0.14841(12) 0.0418(5) Uani 1 1 d . . . . .
H42A H 0.343227 0.381281 -0.204427 0.063 Uiso 1 1 calc R U . . .
H42B H 0.320694 0.449367 -0.156826 0.063 Uiso 1 1 calc R U . . .
H42C H 0.304146 0.366272 -0.134615 0.063 Uiso 1 1 calc R U . . .
C43 C 0.58433(11) 0.47342(10) 0.34597(10) 0.0241(4) Uani 1 1 d . . . . .
C44 C 0.64128(12) 0.42962(10) 0.41949(11) 0.0284(4) Uani 1 1 d . . . . .
H44 H 0.620670 0.382682 0.427973 0.034 Uiso 1 1 calc R U . . .
C45 C 0.72782(12) 0.45362(11) 0.48062(12) 0.0327(4) Uani 1 1 d . . . . .
H45 H 0.766334 0.423157 0.530671 0.039 Uiso 1 1 calc R U . . .
C46 C 0.75823(12) 0.52199(11) 0.46879(12) 0.0332(4) Uani 1 1 d . . . . .
C47 C 0.70122(12) 0.56635(11) 0.39592(12) 0.0324(4) Uani 1 1 d . . . . .
H47 H 0.721516 0.613527 0.387737 0.039 Uiso 1 1 calc R U . . .
C48 C 0.61531(12) 0.54203(10) 0.33551(11) 0.0279(4) Uani 1 1 d . . . . .
H48 H 0.576647 0.572774 0.285852 0.033 Uiso 1 1 calc R U . . .
C49 C 0.89663(16) 0.51387(19) 0.60857(17) 0.0859(10) Uani 1 1 d . . . . .
H49A H 0.862388 0.508566 0.642590 0.129 Uiso 1 1 calc R U . . .
H49B H 0.952199 0.542447 0.644963 0.129 Uiso 1 1 calc R U . . .
H49C H 0.912881 0.464754 0.595754 0.129 Uiso 1 1 calc R U . . .
C50 C 0.21237(12) 0.28706(13) 0.39585(12) 0.0402(5) Uani 1 1 d . . . . .
H50A H 0.181224 0.320228 0.418762 0.060 Uiso 1 1 calc R U . . .
H50B H 0.202954 0.235579 0.408056 0.060 Uiso 1 1 calc R U . . .
H50C H 0.187616 0.294254 0.329969 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7243(16) . ?
S1 C6 1.7260(16) . ?
O1 C2 1.3640(18) . ?
O1 C3 1.412(6) . ?
O1 C3A 1.508(10) . ?
O2 C4 1.494(4) . ?
O2 C4A 1.375(5) . ?
O2 C5 1.3605(18) . ?
O3 C7 1.2330(19) . ?
O4 C17 1.379(2) . ?
O4 C20 1.415(2) . ?
O5 C24 1.374(2) . ?
O5 C27 1.423(2) . ?
O6 C29 1.2293(19) . ?
O7 C39 1.3787(19) . ?
O7 C42 1.413(2) . ?
O8 C46 1.372(2) . ?
O8 C49 1.417(3) . ?
N1 C7 1.362(2) . ?
N1 C8 1.434(2) . ?
N1 C28 1.465(2) . ?
N2 C29 1.363(2) . ?
N2 C30 1.433(2) . ?
N2 C50 1.463(2) . ?
N3 C11 1.419(2) . ?
N3 C14 1.415(2) . ?
N3 C21 1.430(2) . ?
N4 C33 1.409(2) . ?
N4 C36 1.432(2) . ?
N4 C43 1.428(2) . ?
C1 C2 1.377(2) . ?
C1 C29 1.487(2) . ?
C2 C5 1.414(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.501(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.468(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5 C6 1.370(2) . ?
C6 C7 1.469(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 C19 1.395(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(2) . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(2) . ?
C21 C26 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C24 C25 1.388(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.393(2) . ?
C30 C35 1.389(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(2) . ?
C33 C34 1.400(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(2) . ?
C36 C41 1.388(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(2) . ?
C39 C40 1.385(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(2) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.387(2) . ?
C43 C48 1.385(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(2) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C6 92.76(7) . . ?
C2 O1 C3 115.6(3) . . ?
C2 O1 C3A 107.8(4) . . ?
C5 O2 C4 108.55(18) . . ?
C5 O2 C4A 115.1(3) . . ?
C17 O4 C20 117.81(15) . . ?
C24 O5 C27 116.24(14) . . ?
C39 O7 C42 116.75(14) . . ?
C46 O8 C49 117.39(17) . . ?
C7 N1 C8 124.33(13) . . ?
C7 N1 C28 117.43(13) . . ?
C8 N1 C28 116.17(13) . . ?
C29 N2 C30 122.92(13) . . ?
C29 N2 C50 117.95(14) . . ?
C30 N2 C50 119.03(13) . . ?
C11 N3 C21 117.79(13) . . ?
C14 N3 C11 121.08(14) . . ?
C14 N3 C21 120.87(13) . . ?
C33 N4 C36 120.75(13) . . ?
C33 N4 C43 118.22(12) . . ?
C43 N4 C36 117.75(13) . . ?
C2 C1 S1 110.29(12) . . ?
C2 C1 C29 124.50(14) . . ?
C29 C1 S1 124.43(12) . . ?
O1 C2 C1 124.12(15) . . ?
O1 C2 C5 122.73(14) . . ?
C1 C2 C5 113.15(14) . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
O1 C3 C4 110.3(4) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
O1 C3A H3AA 109.0 . . ?
O1 C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A O1 113.1(7) . . ?
C4A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
O2 C4 C3 111.2(4) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C4A C3A 108.2(7) . . ?
O2 C4A H4AA 110.1 . . ?
O2 C4A H4AB 110.1 . . ?
C3A C4A H4AA 110.1 . . ?
C3A C4A H4AB 110.1 . . ?
H4AA C4A H4AB 108.4 . . ?
O2 C5 C2 122.49(14) . . ?
O2 C5 C6 124.15(15) . . ?
C6 C5 C2 113.31(14) . . ?
C5 C6 S1 110.46(12) . . ?
C5 C6 C7 134.39(15) . . ?
C7 C6 S1 114.96(11) . . ?
O3 C7 N1 120.57(15) . . ?
O3 C7 C6 119.02(15) . . ?
N1 C7 C6 120.41(14) . . ?
C9 C8 N1 119.36(15) . . ?
C13 C8 N1 121.17(14) . . ?
C13 C8 C9 119.40(15) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.42(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.40(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 N3 121.60(14) . . ?
C10 C11 C12 119.15(15) . . ?
C12 C11 N3 119.22(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.29(15) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.33(14) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 N3 121.00(14) . . ?
C15 C14 C19 118.02(15) . . ?
C19 C14 N3 120.96(15) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.51(16) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.03(16) . . ?
C17 C16 H16 120.0 . . ?
O4 C17 C16 124.80(16) . . ?
O4 C17 C18 116.04(16) . . ?
C16 C17 C18 119.16(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.78(16) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.49(16) . . ?
C18 C19 H19 119.8 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 121.05(14) . . ?
C22 C21 C26 118.77(15) . . ?
C26 C21 N3 120.18(15) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.93(15) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.91(16) . . ?
C24 C23 H23 120.0 . . ?
O5 C24 C23 124.47(15) . . ?
O5 C24 C25 116.03(14) . . ?
C23 C24 C25 119.49(16) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.34(15) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.47(15) . . ?
C25 C26 H26 119.8 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 N2 120.68(15) . . ?
O6 C29 C1 119.54(14) . . ?
N2 C29 C1 119.73(14) . . ?
C31 C30 N2 119.92(15) . . ?
C35 C30 N2 120.57(14) . . ?
C35 C30 C31 119.46(15) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.40(16) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.12(15) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 N4 122.23(14) . . ?
C32 C33 C34 119.00(15) . . ?
C34 C33 N4 118.76(15) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.55(16) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 119.97(15) . . ?
C34 C35 H35 120.0 . . ?
C37 C36 N4 120.20(15) . . ?
C37 C36 C41 118.70(14) . . ?
C41 C36 N4 121.10(14) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.86(16) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.66(16) . . ?
C39 C38 H38 120.2 . . ?
O7 C39 C38 124.23(15) . . ?
O7 C39 C40 115.91(15) . . ?
C38 C39 C40 119.86(15) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.02(16) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.81(15) . . ?
C40 C41 H41 119.6 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N4 121.63(16) . . ?
C48 C43 N4 119.65(15) . . ?
C48 C43 C44 118.72(16) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.68(17) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.97(17) . . ?
C46 C45 H45 120.0 . . ?
O8 C46 C45 124.79(17) . . ?
O8 C46 C47 115.61(17) . . ?
C45 C46 C47 119.59(16) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.02(17) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.01(16) . . ?
C47 C48 H48 119.5 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 O1 179.54(12) . . . . ?
S1 C1 C2 C5 0.08(18) . . . . ?
S1 C1 C29 O6 146.48(14) . . . . ?
S1 C1 C29 N2 -30.8(2) . . . . ?
S1 C6 C7 O3 -26.2(2) . . . . ?
S1 C6 C7 N1 154.58(13) . . . . ?
O1 C2 C5 O2 3.9(2) . . . . ?
O1 C2 C5 C6 -178.47(15) . . . . ?
O1 C3 C4 O2 -61.1(6) . . . . ?
O1 C3A C4A O2 65.3(11) . . . . ?
O2 C5 C6 S1 175.94(13) . . . . ?
O2 C5 C6 C7 1.3(3) . . . . ?
O4 C17 C18 C19 -179.92(16) . . . . ?
O5 C24 C25 C26 178.09(15) . . . . ?
O7 C39 C40 C41 -176.80(16) . . . . ?
O8 C46 C47 C48 -179.77(16) . . . . ?
N1 C8 C9 C10 176.99(15) . . . . ?
N1 C8 C13 C12 -177.40(14) . . . . ?
N2 C30 C31 C32 -171.92(15) . . . . ?
N2 C30 C35 C34 171.38(14) . . . . ?
N3 C11 C12 C13 177.46(15) . . . . ?
N3 C14 C15 C16 -179.11(16) . . . . ?
N3 C14 C19 C18 178.33(16) . . . . ?
N3 C21 C22 C23 176.52(15) . . . . ?
N3 C21 C26 C25 -177.80(14) . . . . ?
N4 C33 C34 C35 -173.81(14) . . . . ?
N4 C36 C37 C38 -178.10(16) . . . . ?
N4 C36 C41 C40 -179.73(16) . . . . ?
N4 C43 C44 C45 178.50(15) . . . . ?
N4 C43 C48 C47 -178.52(15) . . . . ?
C1 S1 C6 C5 1.39(13) . . . . ?
C1 S1 C6 C7 177.18(13) . . . . ?
C1 C2 C5 O2 -176.58(15) . . . . ?
C1 C2 C5 C6 1.0(2) . . . . ?
C2 O1 C3 C4 37.7(6) . . . . ?
C2 O1 C3A C4A -47.3(9) . . . . ?
C2 C1 C29 O6 -22.4(3) . . . . ?
C2 C1 C29 N2 160.25(17) . . . . ?
C2 C5 C6 S1 -1.60(18) . . . . ?
C2 C5 C6 C7 -176.25(17) . . . . ?
C3 O1 C2 C1 170.5(3) . . . . ?
C3 O1 C2 C5 -10.1(3) . . . . ?
C3A O1 C2 C1 -166.1(4) . . . . ?
C3A O1 C2 C5 13.3(4) . . . . ?
C4 O2 C5 C2 -25.6(3) . . . . ?
C4 O2 C5 C6 157.1(2) . . . . ?
C4A O2 C5 C2 13.4(5) . . . . ?
C4A O2 C5 C6 -163.9(5) . . . . ?
C5 O2 C4 C3 53.3(5) . . . . ?
C5 O2 C4A C3A -45.4(9) . . . . ?
C5 C6 C7 O3 148.31(19) . . . . ?
C5 C6 C7 N1 -30.9(3) . . . . ?
C6 S1 C1 C2 -0.83(13) . . . . ?
C6 S1 C1 C29 -171.10(15) . . . . ?
C7 N1 C8 C9 131.80(17) . . . . ?
C7 N1 C8 C13 -51.0(2) . . . . ?
C8 N1 C7 O3 160.99(16) . . . . ?
C8 N1 C7 C6 -19.8(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
C9 C10 C11 N3 -177.87(15) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
C11 N3 C14 C15 -28.1(2) . . . . ?
C11 N3 C14 C19 153.13(16) . . . . ?
C11 N3 C21 C22 137.33(16) . . . . ?
C11 N3 C21 C26 -42.8(2) . . . . ?
C11 C12 C13 C8 0.8(2) . . . . ?
C13 C8 C9 C10 -0.2(2) . . . . ?
C14 N3 C11 C10 -44.7(2) . . . . ?
C14 N3 C11 C12 137.01(16) . . . . ?
C14 N3 C21 C22 -48.4(2) . . . . ?
C14 N3 C21 C26 131.44(16) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C14 C19 C18 -0.5(2) . . . . ?
C15 C16 C17 O4 179.13(16) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C19 C14 C15 C16 -0.3(3) . . . . ?
C20 O4 C17 C16 -1.0(3) . . . . ?
C20 O4 C17 C18 178.70(18) . . . . ?
C21 N3 C11 C10 129.50(17) . . . . ?
C21 N3 C11 C12 -48.8(2) . . . . ?
C21 N3 C14 C15 157.89(16) . . . . ?
C21 N3 C14 C19 -20.9(2) . . . . ?
C21 C22 C23 C24 1.7(2) . . . . ?
C22 C21 C26 C25 2.1(2) . . . . ?
C22 C23 C24 O5 -179.41(16) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C23 C24 C25 C26 -2.4(2) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C26 C21 C22 C23 -3.3(2) . . . . ?
C27 O5 C24 C23 4.3(3) . . . . ?
C27 O5 C24 C25 -176.29(18) . . . . ?
C28 N1 C7 O3 -2.0(2) . . . . ?
C28 N1 C7 C6 177.28(15) . . . . ?
C28 N1 C8 C9 -65.0(2) . . . . ?
C28 N1 C8 C13 112.14(18) . . . . ?
C29 N2 C30 C31 119.79(18) . . . . ?
C29 N2 C30 C35 -57.7(2) . . . . ?
C29 C1 C2 O1 -10.2(3) . . . . ?
C29 C1 C2 C5 170.33(15) . . . . ?
C30 N2 C29 O6 170.13(16) . . . . ?
C30 N2 C29 C1 -12.6(3) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C31 C30 C35 C34 -6.1(2) . . . . ?
C31 C32 C33 N4 173.24(15) . . . . ?
C31 C32 C33 C34 -5.8(2) . . . . ?
C32 C33 C34 C35 5.3(2) . . . . ?
C33 N4 C36 C37 51.2(2) . . . . ?
C33 N4 C36 C41 -129.12(18) . . . . ?
C33 N4 C43 C44 44.8(2) . . . . ?
C33 N4 C43 C48 -135.90(17) . . . . ?
C33 C34 C35 C30 0.7(2) . . . . ?
C35 C30 C31 C32 5.6(2) . . . . ?
C36 N4 C33 C32 24.7(2) . . . . ?
C36 N4 C33 C34 -156.21(15) . . . . ?
C36 N4 C43 C44 -114.88(18) . . . . ?
C36 N4 C43 C48 64.4(2) . . . . ?
C36 C37 C38 C39 -1.8(3) . . . . ?
C37 C36 C41 C40 -0.1(3) . . . . ?
C37 C38 C39 O7 178.92(17) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C38 C39 C40 C41 3.0(3) . . . . ?
C39 C40 C41 C36 -2.5(3) . . . . ?
C41 C36 C37 C38 2.2(3) . . . . ?
C42 O7 C39 C38 -4.3(3) . . . . ?
C42 O7 C39 C40 175.46(16) . . . . ?
C43 N4 C33 C32 -134.35(16) . . . . ?
C43 N4 C33 C34 44.7(2) . . . . ?
C43 N4 C36 C37 -149.61(17) . . . . ?
C43 N4 C36 C41 30.0(2) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C44 C45 C46 O8 179.69(17) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C45 C46 C47 C48 -0.5(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C48 C43 C44 C45 -0.8(3) . . . . ?
C49 O8 C46 C45 -9.6(3) . . . . ?
C49 O8 C46 C47 169.5(2) . . . . ?
C50 N2 C29 O6 -6.1(3) . . . . ?
C50 N2 C29 C1 171.20(16) . . . . ?
C50 N2 C30 C31 -64.0(2) . . . . ?
C50 N2 C30 C35 118.51(18) . . . . ?

_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_EDOT
_database_code_depnum_ccdc_archive 'CCDC 2301541'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
#2023ncs0146z
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 N4 O8 S'
_chemical_formula_sum            'C48 H42 N4 O8 S'
_chemical_formula_weight         834.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H42 N4 O8 S'
_chemical_oxdiff_usercomment     BV_EDOT
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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   55.7783(6)
_cell_length_b                   55.7783(6)
_cell_length_c                   10.4905(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32638.2(9)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    14810
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5810
_cell_measurement_theta_min      4.4650
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             14016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            89118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.886
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -62.00   0.38   20.00    --  -46.51-145.00-143.00  150
  2  ω   -106.00 -27.72   0.38   20.00    --  -46.51 145.00 -90.00  206
  3  ω     24.00  93.16   0.38   20.00    --   46.51-126.00  24.00  182
  4  ω     68.00 118.16   0.38   20.00    --   46.51 145.00 -90.00  132
  5  ω     74.00 111.24   0.38   80.00    --  101.75-126.00  24.00   98
  6  ω     94.00 119.08   0.38   80.00    --  101.75 145.00 -90.00   66
  7  ω    103.00 128.08   0.38   80.00    --  101.75 126.00 101.00   66
  8  ω   -103.00 -77.92   0.38   80.00    -- -103.00 145.00 -90.00   66
  9  ω   -107.00 -80.78   0.38   80.00    -- -103.00 126.00 101.00   69
 10  ω   -150.00-124.92   0.38   80.00    -- -103.00-126.00  24.00   66
 11  ω    -16.00  28.08   0.38   20.00    --  -46.51  19.00-180.00  116
 12  ω    -28.00  27.10   0.38   20.00    --   46.51 -19.00 120.00  145
 13  ω    -27.00   4.16   0.38   20.00    --   46.51 -19.00-180.00   82
 14  ω   -119.00 -89.74   0.38   80.00    -- -103.00 -15.00 -90.00   77
 15  ω   -164.00-124.86   0.38   80.00    -- -103.00 -15.00 -90.00  103
 16  ω    -64.00 -37.78   0.38   80.00    -- -103.00  61.00  30.00   69
 17  ω   -174.00 -90.78   0.38   80.00    -- -103.00 -30.00  90.00  219
 18  ω   -104.00 -39.78   0.38   80.00    -- -103.00  77.00   0.00  169
 19  ω    -63.00 -31.84   0.38   80.00    -- -103.00  61.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124234000
_diffrn_orient_matrix_UB_12      -0.0245747000
_diffrn_orient_matrix_UB_13      0.0097084000
_diffrn_orient_matrix_UB_21      0.0246032000
_diffrn_orient_matrix_UB_22      0.0125250000
_diffrn_orient_matrix_UB_23      0.0062762000
_diffrn_orient_matrix_UB_31      -0.0018842000
_diffrn_orient_matrix_UB_32      0.0010830000
_diffrn_orient_matrix_UB_33      0.1464385000
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10514
_reflns_number_total             16251
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         16251
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.069
_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)+(0.0489P)²+113.5587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3B-C4B \\sim C4-C3
 with sigma of 0.02
 O6-C27 \\sim O6-C27B
 with sigma of 0.02
 O2-C4 \\sim O2-C4B \\sim O1-C3B \\sim O1-C3
 with sigma of 0.02
 C47B-C46 \\sim C53-C46
 with sigma of 0.02
 C47B-C46B \\sim C53-C46B
 with sigma of 0.02
 C42-C47B \\sim C42-C53
 with sigma of 0.02
 C42-C43 \\sim C42-C43B
 with sigma of 0.02
 C43-C44 \\sim C43B-C44
 with sigma of 0.02
 C43-C44B \\sim C43B-C44B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C27B \\sim O6: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C27A \\sim O6A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3B \\sim C3 \\sim C4 \\sim C4B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C42 \\sim C53 \\sim C47B \\sim C46B \\sim C46 \\sim C45B \\sim O8B \\sim C48B
\\sim C47 \\sim O8 \\sim C45 \\sim C44B \\sim C44 \\sim C43 \\sim C43B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: O8(0.5) O8B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 C53(0.5) H53(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
 C27B(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C43B(0.5) H43B(0.5) C44B(0.5)
 H44B(0.5) C45B(0.5) C46B(0.5) H46B(0.5) C47B(0.5) H47D(0.5) C48B(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C3(H3A,H3B), C4(H4A,H4B), C3B(H3BA,H3BB),
 C4B(H4BA,H4BB)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N2A(H2A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C25A(H25A),
 C26A(H26A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C36A(H36A),
 C37A(H37A), C39A(H39A), C40A(H40A), C43A(H43A), C44A(H44A), C46A(H46A),
 C47A(H47E), N1(H1), N2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30),
  C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
 C43(H43), C44(H44), C46(H46), C53(H53), C43B(H43B), C44B(H44B), C46B(H46B),
 C47B(H47D)
5.c Idealised Me refined as rotating group:
 C20A(H20D,H20E,H20F), C27A(H27G,H27H,H27I), C41A(H41D,H41E,H41F), C48A(H48D,
 H48E,H48F), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C),
 C47(H47A,H47B,H47C), C27B(H27D,H27E,H27F), C48B(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.62472(2) 0.90523(2) 0.26661(10) 0.0434(2) Uani 1 1 d . . . . .
S1A S 0.62648(2) 0.83803(2) -0.22062(10) 0.0453(2) Uani 1 1 d . . . . .
O1A O 0.61143(5) 0.90365(5) -0.3175(3) 0.0480(7) Uani 1 1 d . . . . .
O2A O 0.64491(5) 0.90190(5) -0.1078(3) 0.0494(7) Uani 1 1 d . . . . .
O3A O 0.66369(5) 0.82888(5) -0.0221(3) 0.0521(7) Uani 1 1 d . . . . .
O4A O 0.59118(5) 0.83269(5) -0.4363(3) 0.0547(8) Uani 1 1 d . . . . .
O5A O 0.79503(6) 0.95390(6) 0.4825(3) 0.0684(9) Uani 1 1 d . . . . .
O6A O 0.78452(8) 0.78314(7) 0.5774(4) 0.0909(13) Uani 1 1 d . U . . .
O7A O 0.46142(6) 0.79915(5) -0.9924(3) 0.0547(8) Uani 1 1 d . . . . .
O8A O 0.49044(6) 0.97161(6) -1.0120(4) 0.0701(10) Uani 1 1 d . . . . .
N1A N 0.66908(5) 0.86809(6) 0.0377(3) 0.0450(8) Uani 1 1 d . . . . .
H1A H 0.662668 0.882400 0.028690 0.054 Uiso 1 1 calc R U . . .
N2A N 0.58605(5) 0.87281(6) -0.4714(3) 0.0416(8) Uani 1 1 d . . . . .
H2A H 0.592160 0.886809 -0.450507 0.050 Uiso 1 1 calc R U . . .
N3A N 0.74999(6) 0.86748(7) 0.3597(3) 0.0515(9) Uani 1 1 d . . . . .
N4A N 0.50874(6) 0.88075(6) -0.8136(3) 0.0460(8) Uani 1 1 d . . . . .
C1A C 0.61251(7) 0.86021(7) -0.3075(4) 0.0410(9) Uani 1 1 d . . . . .
C2A C 0.61924(7) 0.88244(7) -0.2664(4) 0.0418(9) Uani 1 1 d . . . . .
C3A C 0.62602(10) 0.92350(8) -0.2805(5) 0.0691(14) Uani 1 1 d . . . . .
H3AA H 0.617147 0.938467 -0.299080 0.083 Uiso 1 1 calc R U . . .
H3AB H 0.640638 0.923497 -0.334017 0.083 Uiso 1 1 calc R U . . .
C4A C 0.63320(11) 0.92387(8) -0.1484(5) 0.0759(16) Uani 1 1 d . . . . .
H4AA H 0.618859 0.926559 -0.094703 0.091 Uiso 1 1 calc R U . . .
H4AB H 0.644277 0.937493 -0.134654 0.091 Uiso 1 1 calc R U . . .
C5A C 0.63590(7) 0.88181(7) -0.1632(4) 0.0429(9) Uani 1 1 d . . . . .
C6A C 0.64144(7) 0.85878(7) -0.1280(4) 0.0438(9) Uani 1 1 d . . . . .
C7A C 0.65894(7) 0.85027(8) -0.0323(4) 0.0448(9) Uani 1 1 d . . . . .
C8A C 0.68872(7) 0.86657(7) 0.1237(4) 0.0424(9) Uani 1 1 d . . . . .
C9A C 0.70309(7) 0.84631(8) 0.1332(4) 0.0465(10) Uani 1 1 d . . . . .
H9A H 0.699316 0.832189 0.086688 0.056 Uiso 1 1 calc R U . . .
C10A C 0.72316(7) 0.84712(8) 0.2123(4) 0.0480(10) Uani 1 1 d . . . . .
H10A H 0.733278 0.833452 0.217402 0.058 Uiso 1 1 calc R U . . .
C11A C 0.72876(7) 0.86720(8) 0.2834(4) 0.0459(10) Uani 1 1 d . . . . .
C12A C 0.71374(7) 0.88705(8) 0.2754(4) 0.0491(10) Uani 1 1 d . . . . .
H12A H 0.717025 0.900914 0.324990 0.059 Uiso 1 1 calc R U . . .
C13A C 0.69413(7) 0.88666(8) 0.1957(4) 0.0461(10) Uani 1 1 d . . . . .
H13A H 0.684129 0.900411 0.190090 0.055 Uiso 1 1 calc R U . . .
C14A C 0.76179(7) 0.88944(8) 0.3908(4) 0.0482(10) Uani 1 1 d . . . . .
C15A C 0.76929(9) 0.89336(9) 0.5142(4) 0.0590(12) Uani 1 1 d . . . . .
H15A H 0.766522 0.881501 0.577521 0.071 Uiso 1 1 calc R U . . .
C16A C 0.78088(9) 0.91454(9) 0.5468(4) 0.0639(13) Uani 1 1 d . . . . .
H16A H 0.786155 0.916978 0.631887 0.077 Uiso 1 1 calc R U . . .
C17A C 0.78476(8) 0.93188(8) 0.4571(4) 0.0546(11) Uani 1 1 d . . . . .
C18A C 0.77760(8) 0.92776(9) 0.3327(4) 0.0574(12) Uani 1 1 d . . . . .
H18A H 0.780397 0.939624 0.269445 0.069 Uiso 1 1 calc R U . . .
C19A C 0.76656(8) 0.90680(8) 0.3001(4) 0.0532(11) Uani 1 1 d . . . . .
H19A H 0.762082 0.904090 0.213941 0.064 Uiso 1 1 calc R U . . .
C20A C 0.79806(10) 0.96012(10) 0.6124(5) 0.0704(14) Uani 1 1 d . . . . .
H20D H 0.804944 0.976248 0.618385 0.106 Uiso 1 1 calc R U . . .
H20E H 0.808859 0.948591 0.653231 0.106 Uiso 1 1 calc R U . . .
H20F H 0.782466 0.959834 0.655419 0.106 Uiso 1 1 calc R U . . .
C21A C 0.75799(7) 0.84579(8) 0.4172(4) 0.0471(10) Uani 1 1 d . . . . .
C22A C 0.74224(8) 0.83010(8) 0.4738(4) 0.0486(10) Uani 1 1 d . . . . .
H22A H 0.725667 0.833980 0.477356 0.058 Uiso 1 1 calc R U . . .
C23A C 0.75028(9) 0.80858(8) 0.5258(4) 0.0585(12) Uani 1 1 d . . . . .
H23A H 0.739197 0.797547 0.561706 0.070 Uiso 1 1 calc R U . . .
C24A C 0.77472(10) 0.80336(8) 0.5249(5) 0.0618(13) Uani 1 1 d . . . . .
C25A C 0.79056(9) 0.81949(9) 0.4707(4) 0.0606(12) Uani 1 1 d . . . . .
H25A H 0.807246 0.816079 0.470777 0.073 Uiso 1 1 calc R U . . .
C26A C 0.78243(8) 0.84027(8) 0.4170(4) 0.0515(10) Uani 1 1 d . . . . .
H26A H 0.793508 0.851079 0.379170 0.062 Uiso 1 1 calc R U . . .
C27A C 0.76854(16) 0.76494(11) 0.6107(9) 0.139(3) Uani 1 1 d . U . . .
H27G H 0.758660 0.760777 0.536621 0.208 Uiso 1 1 calc R U . . .
H27H H 0.758187 0.770461 0.680197 0.208 Uiso 1 1 calc R U . . .
H27I H 0.777538 0.750785 0.638478 0.208 Uiso 1 1 calc R U . . .
C28A C 0.59565(7) 0.85366(7) -0.4112(4) 0.0426(9) Uani 1 1 d . . . . .
C29A C 0.56750(6) 0.87343(7) -0.5636(4) 0.0393(9) Uani 1 1 d . . . . .
C30A C 0.56008(7) 0.85404(7) -0.6354(4) 0.0422(9) Uani 1 1 d . . . . .
H30A H 0.567879 0.838988 -0.626726 0.051 Uiso 1 1 calc R U . . .
C31A C 0.54105(7) 0.85669(7) -0.7210(4) 0.0434(9) Uani 1 1 d . . . . .
H31A H 0.536134 0.843352 -0.770961 0.052 Uiso 1 1 calc R U . . .
C32A C 0.52924(7) 0.87832(7) -0.7344(4) 0.0406(9) Uani 1 1 d . . . . .
C33A C 0.53721(7) 0.89808(7) -0.6627(4) 0.0424(9) Uani 1 1 d . . . . .
H33A H 0.529485 0.913179 -0.671103 0.051 Uiso 1 1 calc R U . . .
C34A C 0.55619(7) 0.89547(7) -0.5804(4) 0.0433(9) Uani 1 1 d . . . . .
H34A H 0.561721 0.908997 -0.533932 0.052 Uiso 1 1 calc R U . . .
C35A C 0.49587(7) 0.86016(7) -0.8554(4) 0.0410(9) Uani 1 1 d . . . . .
C36A C 0.48539(7) 0.84432(7) -0.7690(4) 0.0428(9) Uani 1 1 d . . . . .
H36A H 0.486307 0.847491 -0.680152 0.051 Uiso 1 1 calc R U . . .
C37A C 0.47364(7) 0.82398(7) -0.8119(4) 0.0430(9) Uani 1 1 d . . . . .
H37A H 0.466587 0.813271 -0.752314 0.052 Uiso 1 1 calc R U . . .
C38A C 0.47211(7) 0.81916(7) -0.9409(4) 0.0454(10) Uani 1 1 d . . . . .
C39A C 0.48192(8) 0.83518(7) -1.0291(4) 0.0483(10) Uani 1 1 d . . . . .
H39A H 0.480481 0.832267 -1.118043 0.058 Uiso 1 1 calc R U . . .
C40A C 0.49374(7) 0.85533(7) -0.9851(4) 0.0468(10) Uani 1 1 d . . . . .
H40A H 0.500574 0.866143 -1.044887 0.056 Uiso 1 1 calc R U . . .
C41A C 0.45588(8) 0.78027(8) -0.9068(5) 0.0558(11) Uani 1 1 d . . . . .
H41D H 0.449836 0.766459 -0.954839 0.084 Uiso 1 1 calc R U . . .
H41E H 0.443618 0.785660 -0.846413 0.084 Uiso 1 1 calc R U . . .
H41F H 0.470373 0.775625 -0.860114 0.084 Uiso 1 1 calc R U . . .
C42A C 0.50348(7) 0.90348(7) -0.8695(4) 0.0419(9) Uani 1 1 d . . . . .
C43A C 0.52152(7) 0.91726(7) -0.9255(4) 0.0463(10) Uani 1 1 d . . . . .
H43A H 0.537370 0.911103 -0.930539 0.056 Uiso 1 1 calc R U . . .
C44A C 0.51657(8) 0.93967(8) -0.9733(4) 0.0513(10) Uani 1 1 d . . . . .
H44A H 0.528946 0.948951 -1.011150 0.062 Uiso 1 1 calc R U . . .
C45A C 0.49353(8) 0.94864(7) -0.9660(4) 0.0508(10) Uani 1 1 d . . . . .
C46A C 0.47527(8) 0.93494(7) -0.9167(4) 0.0519(11) Uani 1 1 d . . . . .
H46A H 0.459312 0.940900 -0.916417 0.062 Uiso 1 1 calc R U . . .
C47A C 0.48020(7) 0.91225(7) -0.8668(4) 0.0462(10) Uani 1 1 d . . . . .
H47E H 0.467667 0.902851 -0.831249 0.055 Uiso 1 1 calc R U . . .
C48A C 0.46813(10) 0.98304(10) -0.9860(6) 0.0829(17) Uani 1 1 d . . . . .
H48D H 0.455242 0.974603 -1.030899 0.124 Uiso 1 1 calc R U . . .
H48E H 0.468775 0.999725 -1.015003 0.124 Uiso 1 1 calc R U . . .
H48F H 0.465029 0.982652 -0.894031 0.124 Uiso 1 1 calc R U . . .
O1 O 0.60993(5) 0.83975(4) 0.1690(3) 0.0436(6) Uani 1 1 d D . . . .
O2 O 0.64382(5) 0.84150(5) 0.3776(3) 0.0466(7) Uani 1 1 d D . . . .
O3 O 0.66146(5) 0.91485(5) 0.4652(3) 0.0525(7) Uani 1 1 d . . . . .
O4 O 0.58874(5) 0.91102(5) 0.0589(3) 0.0495(7) Uani 1 1 d . . . . .
O5 O 0.79531(6) 0.79857(7) 1.0144(4) 0.0784(11) Uani 1 1 d . . . . .
O6 O 0.77341(8) 0.96959(7) 1.0498(4) 0.0936(13) Uani 1 1 d D U . . .
O7 O 0.45620(6) 0.95070(6) -0.4371(4) 0.0737(10) Uani 1 1 d . . . . .
O8 O 0.48758(10) 0.77993(12) -0.5792(6) 0.0506(14) Uani 0.5 1 d . U P A 1
O8B O 0.46635(11) 0.78446(12) -0.5419(6) 0.0499(15) Uani 0.5 1 d . U P B 2
N1 N 0.66828(6) 0.87579(6) 0.5223(3) 0.0434(8) Uani 1 1 d . . . . .
H1 H 0.662686 0.861184 0.511262 0.052 Uiso 1 1 calc R U . . .
N2 N 0.58486(5) 0.87114(6) 0.0112(3) 0.0406(7) Uani 1 1 d . . . . .
H2 H 0.591283 0.857097 0.028478 0.049 Uiso 1 1 calc R U . . .
N3 N 0.74702(8) 0.88093(8) 0.8583(4) 0.0727(13) Uani 1 1 d . . . . .
N4 N 0.50736(6) 0.86665(6) -0.3325(3) 0.0482(8) Uani 1 1 d . . . . .
C1 C 0.61091(7) 0.88301(7) 0.1810(4) 0.0403(9) Uani 1 1 d . . . . .
C2 C 0.61773(7) 0.86057(7) 0.2209(4) 0.0391(9) Uani 1 1 d . . . . .
C3 C 0.6248(2) 0.8192(2) 0.2016(11) 0.046(3) Uani 0.5 1 d D U P C 1
H3A H 0.640235 0.820109 0.155381 0.055 Uiso 0.5 1 calc R U P C 1
H3B H 0.616590 0.804193 0.176879 0.055 Uiso 0.5 1 calc R U P C 1
C4 C 0.62911(17) 0.81954(13) 0.3427(8) 0.0386(19) Uani 0.5 1 d D U P C 1
H4A H 0.637797 0.804840 0.368407 0.046 Uiso 0.5 1 calc R U P C 1
H4B H 0.613598 0.819917 0.388470 0.046 Uiso 0.5 1 calc R U P C 1
C5 C 0.63446(7) 0.86164(7) 0.3219(4) 0.0406(9) Uani 1 1 d . . . . .
C6 C 0.64006(7) 0.88447(7) 0.3579(4) 0.0417(9) Uani 1 1 d . . . . .
C7 C 0.65756(7) 0.89337(7) 0.4536(4) 0.0429(9) Uani 1 1 d . . . . .
C8 C 0.68753(7) 0.87826(7) 0.6099(4) 0.0447(9) Uani 1 1 d . . . . .
C9 C 0.70150(9) 0.89867(9) 0.6182(4) 0.0615(12) Uani 1 1 d . . . . .
H9 H 0.697821 0.912307 0.567616 0.074 Uiso 1 1 calc R U . . .
C10 C 0.72085(9) 0.89915(10) 0.7006(5) 0.0685(14) Uani 1 1 d . . . . .
H10 H 0.730517 0.913155 0.704460 0.082 Uiso 1 1 calc R U . . .
C11 C 0.72648(8) 0.88002(9) 0.7768(4) 0.0574(12) Uani 1 1 d . . . . .
C12 C 0.71200(8) 0.85964(9) 0.7716(4) 0.0579(12) Uani 1 1 d . . . . .
H12 H 0.715286 0.846374 0.825592 0.070 Uiso 1 1 calc R U . . .
C13 C 0.69293(8) 0.85875(8) 0.6881(4) 0.0525(11) Uani 1 1 d . . . . .
H13 H 0.683353 0.844684 0.683722 0.063 Uiso 1 1 calc R U . . .
C14 C 0.75975(8) 0.85981(9) 0.8936(4) 0.0576(12) Uani 1 1 d . . . . .
C15 C 0.76689(8) 0.85670(10) 1.0194(5) 0.0602(12) Uani 1 1 d . . . . .
H15 H 0.763468 0.868797 1.080462 0.072 Uiso 1 1 calc R U . . .
C16 C 0.77892(9) 0.83617(10) 1.0567(5) 0.0636(13) Uani 1 1 d . . . . .
H16 H 0.783731 0.834220 1.142971 0.076 Uiso 1 1 calc R U . . .
C17 C 0.78389(8) 0.81866(9) 0.9688(5) 0.0613(13) Uani 1 1 d . . . . .
C18 C 0.77734(8) 0.82159(9) 0.8418(5) 0.0627(12) Uani 1 1 d . . . . .
H18 H 0.780955 0.809584 0.780547 0.075 Uiso 1 1 calc R U . . .
C19 C 0.76535(9) 0.84252(9) 0.8062(5) 0.0631(13) Uani 1 1 d . . . . .
H19 H 0.761000 0.844784 0.719476 0.076 Uiso 1 1 calc R U . . .
C20 C 0.79509(11) 0.77817(10) 0.9360(7) 0.093(2) Uani 1 1 d . . . . .
H20A H 0.804576 0.781285 0.859166 0.139 Uiso 1 1 calc R U . . .
H20B H 0.778541 0.774415 0.911850 0.139 Uiso 1 1 calc R U . . .
H20C H 0.801998 0.764573 0.982406 0.139 Uiso 1 1 calc R U . . .
C21 C 0.75381(8) 0.90313(9) 0.9116(4) 0.0529(11) Uani 1 1 d . . . . .
C22 C 0.73739(8) 0.91680(9) 0.9776(4) 0.0533(11) Uani 1 1 d . . . . .
H22 H 0.721601 0.910897 0.990615 0.064 Uiso 1 1 calc R U . . .
C23 C 0.74367(9) 0.93889(9) 1.0248(4) 0.0601(12) Uani 1 1 d . . . . .
H23 H 0.732282 0.948344 1.069640 0.072 Uiso 1 1 calc R U . . .
C24 C 0.76682(10) 0.94724(10) 1.0063(5) 0.0670(14) Uani 1 1 d . . . . .
C25 C 0.78337(9) 0.93340(11) 0.9444(5) 0.0726(16) Uani 1 1 d . . . . .
H25 H 0.799353 0.938983 0.934591 0.087 Uiso 1 1 calc R U . . .
C26 C 0.77694(8) 0.91160(11) 0.8970(4) 0.0628(13) Uani 1 1 d . . . . .
H26 H 0.788473 0.902109 0.853447 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7537(3) 0.9852(3) 1.1058(15) 0.116(5) Uiso 0.5 1 d D U P . .
H27A H 0.740413 0.986407 1.044948 0.174 Uiso 0.5 1 calc R U P . .
H27B H 0.760055 1.001279 1.123125 0.174 Uiso 0.5 1 calc R U P . .
H27C H 0.747903 0.978076 1.185389 0.174 Uiso 0.5 1 calc R U P . .
C28 C 0.59363(7) 0.88989(7) 0.0780(4) 0.0411(9) Uani 1 1 d . . . . .
C29 C 0.56671(6) 0.87112(7) -0.0828(4) 0.0393(9) Uani 1 1 d . . . . .
C30 C 0.55902(7) 0.89122(7) -0.1490(4) 0.0432(9) Uani 1 1 d . . . . .
H30 H 0.566676 0.906225 -0.135696 0.052 Uiso 1 1 calc R U . . .
C31 C 0.54013(7) 0.88940(7) -0.2347(4) 0.0428(9) Uani 1 1 d . . . . .
H31 H 0.535259 0.903271 -0.280371 0.051 Uiso 1 1 calc R U . . .
C32 C 0.52814(7) 0.86793(7) -0.2557(4) 0.0426(9) Uani 1 1 d . . . . .
C33 C 0.53715(7) 0.84731(7) -0.1944(4) 0.0460(10) Uani 1 1 d . . . . .
H33 H 0.530172 0.832099 -0.211232 0.055 Uiso 1 1 calc R U . . .
C34 C 0.55596(7) 0.84912(7) -0.1104(4) 0.0439(9) Uani 1 1 d . . . . .
H34 H 0.561800 0.835045 -0.069955 0.053 Uiso 1 1 calc R U . . .
C35 C 0.49373(7) 0.88784(8) -0.3591(4) 0.0457(10) Uani 1 1 d . . . . .
C36 C 0.48622(7) 0.90323(8) -0.2621(4) 0.0501(10) Uani 1 1 d . . . . .
H36 H 0.489855 0.899591 -0.175734 0.060 Uiso 1 1 calc R U . . .
C37 C 0.47351(7) 0.92377(8) -0.2915(4) 0.0547(11) Uani 1 1 d . . . . .
H37 H 0.468542 0.934292 -0.225363 0.066 Uiso 1 1 calc R U . . .
C38 C 0.46801(8) 0.92903(8) -0.4164(5) 0.0566(12) Uani 1 1 d . . . . .
C39 C 0.47457(8) 0.91376(8) -0.5128(4) 0.0543(11) Uani 1 1 d . . . . .
H39 H 0.470181 0.917100 -0.598474 0.065 Uiso 1 1 calc R U . . .
C40 C 0.48773(7) 0.89333(8) -0.4833(4) 0.0508(10) Uani 1 1 d . . . . .
H40 H 0.492687 0.882932 -0.549978 0.061 Uiso 1 1 calc R U . . .
C41 C 0.45215(10) 0.95726(9) -0.5652(6) 0.0768(16) Uani 1 1 d . . . . .
H41A H 0.467425 0.957444 -0.611332 0.115 Uiso 1 1 calc R U . . .
H41B H 0.444898 0.973257 -0.568265 0.115 Uiso 1 1 calc R U . . .
H41C H 0.441299 0.945645 -0.605027 0.115 Uiso 1 1 calc R U . . .
C42 C 0.49988(7) 0.84477(8) -0.3899(4) 0.0462(10) Uani 1 1 d D U . . .
C43 C 0.5190(3) 0.8316(4) -0.442(3) 0.042(4) Uani 0.5 1 d D U P A 1
H43 H 0.534957 0.837409 -0.434036 0.050 Uiso 0.5 1 calc R U P A 1
C44 C 0.5147(2) 0.8093(2) -0.5065(13) 0.046(3) Uani 0.5 1 d . U P A 1
H44 H 0.527456 0.800410 -0.543140 0.055 Uiso 0.5 1 calc R U P A 1
C45 C 0.4908(3) 0.80098(19) -0.5140(10) 0.038(2) Uani 0.5 1 d . U P A 1
C46 C 0.4724(2) 0.8143(2) -0.4573(12) 0.043(3) Uani 0.5 1 d . U P A 1
H46 H 0.456478 0.808368 -0.462353 0.051 Uiso 0.5 1 calc R U P A 1
C47 C 0.46417(17) 0.7697(2) -0.5763(10) 0.050(2) Uani 0.5 1 d . U P A 1
H47A H 0.452950 0.780394 -0.620576 0.075 Uiso 0.5 1 calc R U P A 1
H47B H 0.459043 0.767718 -0.487613 0.075 Uiso 0.5 1 calc R U P A 1
H47C H 0.464405 0.754092 -0.618799 0.075 Uiso 0.5 1 calc R U P A 1
C53 C 0.4763(2) 0.8354(4) -0.395(4) 0.047(5) Uani 0.5 1 d D U P A 1
H53 H 0.463410 0.843724 -0.355579 0.056 Uiso 0.5 1 calc R U P A 1
C3B C 0.61753(19) 0.8194(2) 0.2455(14) 0.053(4) Uani 0.5 1 d D U P C 2
H3BA H 0.616724 0.804837 0.192011 0.064 Uiso 0.5 1 calc R U P C 2
H3BB H 0.605987 0.817375 0.316322 0.064 Uiso 0.5 1 calc R U P C 2
C4B C 0.64187(18) 0.82121(16) 0.2999(10) 0.053(2) Uani 0.5 1 d D U P C 2
H4BA H 0.645379 0.806664 0.350593 0.063 Uiso 0.5 1 calc R U P C 2
H4BB H 0.653774 0.822196 0.230046 0.063 Uiso 0.5 1 calc R U P C 2
C27B C 0.7961(3) 0.9787(3) 0.9806(19) 0.169(9) Uani 0.5 1 d D U P . .
H27D H 0.809139 0.967045 0.991712 0.253 Uiso 0.5 1 calc R U P . .
H27E H 0.800991 0.994148 1.016768 0.253 Uiso 0.5 1 calc R U P . .
H27F H 0.792710 0.980631 0.889617 0.253 Uiso 0.5 1 calc R U P . .
C43B C 0.5135(3) 0.8271(4) -0.450(3) 0.045(5) Uani 0.5 1 d D U P B 2
H43B H 0.530348 0.829072 -0.458663 0.055 Uiso 0.5 1 calc R U P B 2
C44B C 0.5030(3) 0.8073(2) -0.4952(11) 0.045(3) Uani 0.5 1 d . U P B 2
H44B H 0.512610 0.795001 -0.531504 0.054 Uiso 0.5 1 calc R U P B 2
C45B C 0.4785(3) 0.8043(2) -0.4905(11) 0.038(3) Uani 0.5 1 d . U P B 2
C46B C 0.46326(17) 0.8213(2) -0.4405(11) 0.040(2) Uani 0.5 1 d . U P B 2
H46B H 0.446348 0.819304 -0.440652 0.048 Uiso 0.5 1 calc R U P B 2
C47B C 0.4744(2) 0.8422(4) -0.388(4) 0.050(5) Uani 0.5 1 d D U P B 2
H47D H 0.464812 0.854500 -0.351982 0.059 Uiso 0.5 1 calc R U P B 2
C48B C 0.4799(2) 0.76345(18) -0.5652(9) 0.054(2) Uani 0.5 1 d . U P B 2
H48A H 0.491839 0.766675 -0.631672 0.080 Uiso 0.5 1 calc R U P B 2
H48B H 0.469219 0.750562 -0.593385 0.080 Uiso 0.5 1 calc R U P B 2
H48C H 0.488095 0.758574 -0.486690 0.080 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.713(4) . ?
S1 C6 1.730(4) . ?
S1A C1A 1.723(4) . ?
S1A C6A 1.726(4) . ?
O1A C2A 1.370(5) . ?
O1A C3A 1.428(5) . ?
O2A C4A 1.453(6) . ?
O2A C5A 1.359(5) . ?
O3A C7A 1.227(5) . ?
O4A C28A 1.225(5) . ?
O5A C17A 1.381(5) . ?
O5A C20A 1.417(6) . ?
O6A C24A 1.369(6) . ?
O6A C27A 1.395(8) . ?
O7A C38A 1.376(5) . ?
O7A C41A 1.418(5) . ?
O8A C45A 1.380(5) . ?
O8A C48A 1.425(6) . ?
N1A H1A 0.8800 . ?
N1A C7A 1.359(5) . ?
N1A C8A 1.422(5) . ?
N2A H2A 0.8800 . ?
N2A C28A 1.352(5) . ?
N2A C29A 1.417(5) . ?
N3A C11A 1.430(5) . ?
N3A C14A 1.428(5) . ?
N3A C21A 1.424(5) . ?
N4A C32A 1.420(5) . ?
N4A C35A 1.424(5) . ?
N4A C42A 1.427(5) . ?
C1A C2A 1.365(5) . ?
C1A C28A 1.484(6) . ?
C2A C5A 1.427(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.443(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.372(5) . ?
C6A C7A 1.479(6) . ?
C8A C9A 1.389(6) . ?
C8A C13A 1.385(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.382(6) . ?
C11A C12A 1.391(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.377(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.378(6) . ?
C14A C19A 1.383(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.389(6) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.366(6) . ?
C17A C18A 1.384(6) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.365(6) . ?
C19A H19A 0.9500 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.375(6) . ?
C21A C26A 1.398(6) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.393(6) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.394(7) . ?
C24A C25A 1.383(7) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.366(6) . ?
C26A H26A 0.9500 . ?
C27A H27G 0.9800 . ?
C27A H27H 0.9800 . ?
C27A H27I 0.9800 . ?
C29A C30A 1.381(5) . ?
C29A C34A 1.393(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.398(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.382(5) . ?
C32A C33A 1.406(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.374(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(6) . ?
C35A C40A 1.392(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.385(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.383(6) . ?
C38A C39A 1.398(6) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.382(6) . ?
C40A H40A 0.9500 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A C43A 1.396(6) . ?
C42A C47A 1.388(5) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.375(6) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.381(6) . ?
C45A C46A 1.375(6) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.397(6) . ?
C47A H47E 0.9500 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
O1 C2 1.354(4) . ?
O1 C3 1.454(10) . ?
O1 C3B 1.451(10) . ?
O2 C4 1.518(7) . ?
O2 C5 1.370(4) . ?
O2 C4B 1.399(8) . ?
O3 C7 1.224(5) . ?
O4 C28 1.227(4) . ?
O5 C17 1.375(6) . ?
O5 C20 1.403(7) . ?
O6 C24 1.378(6) . ?
O6 C27 1.522(13) . ?
O6 C27B 1.547(15) . ?
O7 C38 1.393(5) . ?
O7 C41 1.411(6) . ?
O8 C45 1.371(13) . ?
O8 C47 1.424(11) . ?
O8B C45B 1.402(14) . ?
O8B C48B 1.416(11) . ?
N1 H1 0.8800 . ?
N1 C7 1.356(5) . ?
N1 C8 1.420(5) . ?
N2 H2 0.8800 . ?
N2 C28 1.351(5) . ?
N2 C29 1.414(5) . ?
N3 C11 1.431(6) . ?
N3 C14 1.424(6) . ?
N3 C21 1.410(6) . ?
N4 C32 1.413(5) . ?
N4 C35 1.433(5) . ?
N4 C42 1.423(5) . ?
C1 C2 1.373(5) . ?
C1 C28 1.498(6) . ?
C2 C5 1.413(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.364(5) . ?
C6 C7 1.486(6) . ?
C8 C9 1.382(6) . ?
C8 C13 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(7) . ?
C11 C12 1.396(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 C19 1.367(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(7) . ?
C17 C18 1.391(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.379(6) . ?
C21 C26 1.383(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(7) . ?
C24 C25 1.367(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(8) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.386(5) . ?
C29 C34 1.396(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 C33 1.410(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 C40 1.379(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(7) . ?
C38 C39 1.371(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.407(12) . ?
C42 C53 1.415(12) . ?
C42 C43B 1.397(13) . ?
C42 C47B 1.427(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.44(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.411(14) . ?
C45 C46 1.400(14) . ?
C46 H46 0.9500 . ?
C46 C53 1.36(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53 0.9500 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.476(12) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C43B H43B 0.9500 . ?
C43B C44B 1.34(2) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.379(15) . ?
C45B C46B 1.377(15) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.43(2) . ?
C47B H47D 0.9500 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C6 91.60(19) . . ?
C1A S1A C6A 91.98(19) . . ?
C2A O1A C3A 112.5(3) . . ?
C5A O2A C4A 113.8(3) . . ?
C17A O5A C20A 116.9(4) . . ?
C24A O6A C27A 116.4(5) . . ?
C38A O7A C41A 116.6(3) . . ?
C45A O8A C48A 117.2(4) . . ?
C7A N1A H1A 115.8 . . ?
C7A N1A C8A 128.3(3) . . ?
C8A N1A H1A 115.8 . . ?
C28A N2A H2A 115.5 . . ?
C28A N2A C29A 128.9(3) . . ?
C29A N2A H2A 115.5 . . ?
C14A N3A C11A 121.3(3) . . ?
C21A N3A C11A 119.2(3) . . ?
C21A N3A C14A 119.2(3) . . ?
C32A N4A C35A 120.6(3) . . ?
C32A N4A C42A 119.4(3) . . ?
C35A N4A C42A 119.1(3) . . ?
C2A C1A S1A 111.2(3) . . ?
C2A C1A C28A 129.0(4) . . ?
C28A C1A S1A 119.8(3) . . ?
O1A C2A C5A 121.7(3) . . ?
C1A C2A O1A 125.0(4) . . ?
C1A C2A C5A 113.3(3) . . ?
O1A C3A H3AA 108.4 . . ?
O1A C3A H3AB 108.4 . . ?
O1A C3A C4A 115.5(4) . . ?
H3AA C3A H3AB 107.5 . . ?
C4A C3A H3AA 108.4 . . ?
C4A C3A H3AB 108.4 . . ?
O2A C4A H4AA 108.9 . . ?
O2A C4A H4AB 108.9 . . ?
C3A C4A O2A 113.3(4) . . ?
C3A C4A H4AA 108.9 . . ?
C3A C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.7 . . ?
O2A C5A C2A 123.0(4) . . ?
O2A C5A C6A 125.0(4) . . ?
C6A C5A C2A 112.0(4) . . ?
C5A C6A S1A 111.6(3) . . ?
C5A C6A C7A 129.2(4) . . ?
C7A C6A S1A 119.1(3) . . ?
O3A C7A N1A 125.1(4) . . ?
O3A C7A C6A 120.9(4) . . ?
N1A C7A C6A 114.0(4) . . ?
C9A C8A N1A 122.6(4) . . ?
C13A C8A N1A 117.8(4) . . ?
C13A C8A C9A 119.6(4) . . ?
C8A C9A H9A 120.7 . . ?
C8A C9A C10A 118.7(4) . . ?
C10A C9A H9A 120.7 . . ?
C9A C10A H10A 119.0 . . ?
C11A C10A C9A 121.9(4) . . ?
C11A C10A H10A 119.0 . . ?
C10A C11A N3A 119.9(4) . . ?
C10A C11A C12A 118.4(4) . . ?
C12A C11A N3A 121.6(4) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.2(4) . . ?
C13A C12A H12A 119.9 . . ?
C8A C13A H13A 119.4 . . ?
C12A C13A C8A 121.1(4) . . ?
C12A C13A H13A 119.4 . . ?
C15A C14A N3A 119.4(4) . . ?
C15A C14A C19A 118.5(4) . . ?
C19A C14A N3A 122.1(4) . . ?
C14A C15A H15A 119.8 . . ?
C14A C15A C16A 120.5(4) . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A C15A 120.4(4) . . ?
C17A C16A H16A 119.8 . . ?
O5A C17A C18A 116.7(4) . . ?
C16A C17A O5A 124.2(4) . . ?
C16A C17A C18A 119.1(4) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.6(4) . . ?
C19A C18A H18A 119.7 . . ?
C14A C19A H19A 119.5 . . ?
C18A C19A C14A 120.9(4) . . ?
C18A C19A H19A 119.5 . . ?
O5A C20A H20D 109.5 . . ?
O5A C20A H20E 109.5 . . ?
O5A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A N3A 121.6(4) . . ?
C22A C21A C26A 119.0(4) . . ?
C26A C21A N3A 119.5(4) . . ?
C21A C22A H22A 119.6 . . ?
C21A C22A C23A 120.8(4) . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A H23A 120.3 . . ?
C22A C23A C24A 119.5(4) . . ?
C24A C23A H23A 120.3 . . ?
O6A C24A C23A 124.0(5) . . ?
O6A C24A C25A 116.5(5) . . ?
C25A C24A C23A 119.4(4) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A C24A 120.6(5) . . ?
C26A C25A H25A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A C21A 120.6(4) . . ?
C25A C26A H26A 119.7 . . ?
O6A C27A H27G 109.5 . . ?
O6A C27A H27H 109.5 . . ?
O6A C27A H27I 109.5 . . ?
H27G C27A H27H 109.5 . . ?
H27G C27A H27I 109.5 . . ?
H27H C27A H27I 109.5 . . ?
O4A C28A N2A 125.0(4) . . ?
O4A C28A C1A 121.5(4) . . ?
N2A C28A C1A 113.5(3) . . ?
C30A C29A N2A 124.9(3) . . ?
C30A C29A C34A 119.1(4) . . ?
C34A C29A N2A 116.0(3) . . ?
C29A C30A H30A 120.2 . . ?
C29A C30A C31A 119.7(4) . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A H31A 119.4 . . ?
C32A C31A C30A 121.3(4) . . ?
C32A C31A H31A 119.4 . . ?
C31A C32A N4A 121.8(4) . . ?
C31A C32A C33A 118.7(4) . . ?
C33A C32A N4A 119.5(3) . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.8(4) . . ?
C34A C33A H33A 120.1 . . ?
C29A C34A H34A 119.3 . . ?
C33A C34A C29A 121.5(4) . . ?
C33A C34A H34A 119.3 . . ?
C36A C35A N4A 121.5(4) . . ?
C40A C35A N4A 120.1(4) . . ?
C40A C35A C36A 118.5(4) . . ?
C35A C36A H36A 119.8 . . ?
C37A C36A C35A 120.4(4) . . ?
C37A C36A H36A 119.8 . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A C36A 120.4(4) . . ?
C38A C37A H37A 119.8 . . ?
O7A C38A C37A 124.7(4) . . ?
O7A C38A C39A 115.4(4) . . ?
C37A C38A C39A 120.0(4) . . ?
C38A C39A H39A 120.5 . . ?
C40A C39A C38A 119.0(4) . . ?
C40A C39A H39A 120.5 . . ?
C35A C40A H40A 119.2 . . ?
C39A C40A C35A 121.7(4) . . ?
C39A C40A H40A 119.2 . . ?
O7A C41A H41D 109.5 . . ?
O7A C41A H41E 109.5 . . ?
O7A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C43A C42A N4A 120.9(4) . . ?
C47A C42A N4A 119.8(4) . . ?
C47A C42A C43A 119.3(4) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A C42A 120.6(4) . . ?
C44A C43A H43A 119.7 . . ?
C43A C44A H44A 120.1 . . ?
C43A C44A C45A 119.8(4) . . ?
C45A C44A H44A 120.1 . . ?
O8A C45A C44A 115.7(4) . . ?
C46A C45A O8A 123.7(4) . . ?
C46A C45A C44A 120.6(4) . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 119.9(4) . . ?
C47A C46A H46A 120.0 . . ?
C42A C47A C46A 119.7(4) . . ?
C42A C47A H47E 120.1 . . ?
C46A C47A H47E 120.1 . . ?
O8A C48A H48D 109.5 . . ?
O8A C48A H48E 109.5 . . ?
O8A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C2 O1 C3 113.4(6) . . ?
C2 O1 C3B 110.7(7) . . ?
C5 O2 C4 110.7(4) . . ?
C5 O2 C4B 112.7(5) . . ?
C17 O5 C20 116.9(4) . . ?
C24 O6 C27 117.0(7) . . ?
C24 O6 C27B 111.1(8) . . ?
C27 O6 C27B 125.8(10) . . ?
C38 O7 C41 116.7(4) . . ?
C45 O8 C47 116.9(9) . . ?
C45B O8B C48B 117.4(9) . . ?
C7 N1 H1 116.3 . . ?
C7 N1 C8 127.4(3) . . ?
C8 N1 H1 116.3 . . ?
C28 N2 H2 115.8 . . ?
C28 N2 C29 128.5(3) . . ?
C29 N2 H2 115.8 . . ?
C14 N3 C11 121.7(4) . . ?
C21 N3 C11 118.9(4) . . ?
C21 N3 C14 119.3(4) . . ?
C32 N4 C35 120.3(3) . . ?
C32 N4 C42 121.6(3) . . ?
C42 N4 C35 118.0(3) . . ?
C2 C1 S1 112.0(3) . . ?
C2 C1 C28 129.2(4) . . ?
C28 C1 S1 118.8(3) . . ?
O1 C2 C1 124.7(4) . . ?
O1 C2 C5 123.4(3) . . ?
C1 C2 C5 111.9(3) . . ?
O1 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
O1 C3 C4 108.4(8) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O2 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 O2 109.5(8) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C2 122.5(3) . . ?
C6 C5 O2 124.1(4) . . ?
C6 C5 C2 113.5(3) . . ?
C5 C6 S1 111.0(3) . . ?
C5 C6 C7 130.5(4) . . ?
C7 C6 S1 118.4(3) . . ?
O3 C7 N1 125.2(4) . . ?
O3 C7 C6 120.7(4) . . ?
N1 C7 C6 114.0(3) . . ?
C9 C8 N1 123.1(4) . . ?
C9 C8 C13 118.9(4) . . ?
C13 C8 N1 117.9(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 N3 120.3(5) . . ?
C10 C11 C12 118.6(4) . . ?
C12 C11 N3 121.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 N3 119.5(4) . . ?
C19 C14 N3 121.6(4) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
O5 C17 C18 123.4(5) . . ?
C16 C17 O5 116.1(5) . . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(5) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 121.3(5) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 120.4(4) . . ?
C22 C21 C26 119.1(5) . . ?
C26 C21 N3 120.4(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
O6 C24 C23 120.4(5) . . ?
C25 C24 O6 119.2(5) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 N2 125.3(4) . . ?
O4 C28 C1 120.5(4) . . ?
N2 C28 C1 114.1(3) . . ?
C30 C29 N2 124.8(3) . . ?
C30 C29 C34 118.3(4) . . ?
C34 C29 N2 116.9(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 N4 121.9(4) . . ?
C31 C32 C33 117.3(4) . . ?
C33 C32 N4 120.7(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(4) . . ?
C33 C34 H34 119.2 . . ?
C36 C35 N4 121.6(4) . . ?
C40 C35 N4 119.7(4) . . ?
C40 C35 C36 118.7(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 O7 116.0(4) . . ?
C39 C38 O7 123.4(4) . . ?
C39 C38 C37 120.6(4) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 121.3(4) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C47B 111.8(11) . . ?
C43 C42 N4 113.0(8) . . ?
C43 C42 C53 119.8(13) . . ?
C53 C42 N4 127.1(10) . . ?
C43B C42 N4 129.6(8) . . ?
C43B C42 C47B 118.5(13) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(14) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.1(11) . . ?
C45 C44 H44 121.0 . . ?
O8 C45 C44 115.7(12) . . ?
O8 C45 C46 124.8(13) . . ?
C46 C45 C44 119.5(11) . . ?
C45 C46 H46 118.5 . . ?
C53 C46 C45 123.0(11) . . ?
C53 C46 H46 118.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C53 H53 120.5 . . ?
C46 C53 C42 118.9(16) . . ?
C46 C53 H53 120.5 . . ?
O1 C3B H3BA 108.4 . . ?
O1 C3B H3BB 108.4 . . ?
O1 C3B C4B 115.5(9) . . ?
H3BA C3B H3BB 107.5 . . ?
C4B C3B H3BA 108.4 . . ?
C4B C3B H3BB 108.4 . . ?
O2 C4B C3B 110.5(9) . . ?
O2 C4B H4BA 109.5 . . ?
O2 C4B H4BB 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
O6 C27B H27D 109.5 . . ?
O6 C27B H27E 109.5 . . ?
O6 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C42 C43B H43B 119.9 . . ?
C44B C43B C42 120.3(13) . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B H44B 119.2 . . ?
C43B C44B C45B 121.6(11) . . ?
C45B C44B H44B 119.2 . . ?
C44B C45B O8B 124.0(13) . . ?
C46B C45B O8B 113.2(11) . . ?
C46B C45B C44B 122.7(11) . . ?
C45B C46B H46B 121.9 . . ?
C45B C46B C47B 116.1(11) . . ?
C47B C46B H46B 121.9 . . ?
C42 C47B C46B 120.7(18) . . ?
C42 C47B H47D 119.7 . . ?
C46B C47B H47D 119.7 . . ?
O8B C48B H48A 109.5 . . ?
O8B C48B H48B 109.5 . . ?
O8B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 O1 -178.9(3) . . . . ?
S1 C1 C2 C5 -0.3(4) . . . . ?
S1 C1 C28 O4 -2.9(5) . . . . ?
S1 C1 C28 N2 176.2(3) . . . . ?
S1 C6 C7 O3 -1.9(5) . . . . ?
S1 C6 C7 N1 178.6(3) . . . . ?
S1A C1A C2A O1A 179.2(3) . . . . ?
S1A C1A C2A C5A -0.1(4) . . . . ?
S1A C1A C28A O4A 0.7(5) . . . . ?
S1A C1A C28A N2A -179.9(3) . . . . ?
S1A C6A C7A O3A 3.3(6) . . . . ?
S1A C6A C7A N1A -178.1(3) . . . . ?
O1A C2A C5A O2A 0.8(6) . . . . ?
O1A C2A C5A C6A -179.4(4) . . . . ?
O1A C3A C4A O2A 54.0(7) . . . . ?
O2A C5A C6A S1A -180.0(3) . . . . ?
O2A C5A C6A C7A -4.6(7) . . . . ?
O5A C17A C18A C19A -177.8(4) . . . . ?
O6A C24A C25A C26A -179.4(4) . . . . ?
O7A C38A C39A C40A -177.7(4) . . . . ?
O8A C45A C46A C47A -177.1(4) . . . . ?
N1A C8A C9A C10A 174.7(4) . . . . ?
N1A C8A C13A C12A -176.1(4) . . . . ?
N2A C29A C30A C31A 178.1(4) . . . . ?
N2A C29A C34A C33A -176.9(4) . . . . ?
N3A C11A C12A C13A 176.5(4) . . . . ?
N3A C14A C15A C16A 179.8(4) . . . . ?
N3A C14A C19A C18A 179.2(4) . . . . ?
N3A C21A C22A C23A 177.9(4) . . . . ?
N3A C21A C26A C25A -179.5(4) . . . . ?
N4A C32A C33A C34A 176.3(4) . . . . ?
N4A C35A C36A C37A -177.8(3) . . . . ?
N4A C35A C40A C39A 178.3(4) . . . . ?
N4A C42A C43A C44A -176.6(4) . . . . ?
N4A C42A C47A C46A 177.2(4) . . . . ?
C1A S1A C6A C5A -0.2(3) . . . . ?
C1A S1A C6A C7A -176.1(3) . . . . ?
C1A C2A C5A O2A -179.9(4) . . . . ?
C1A C2A C5A C6A -0.1(5) . . . . ?
C2A O1A C3A C4A -42.4(6) . . . . ?
C2A C1A C28A O4A -179.2(4) . . . . ?
C2A C1A C28A N2A 0.3(6) . . . . ?
C2A C5A C6A S1A 0.2(4) . . . . ?
C2A C5A C6A C7A 175.6(4) . . . . ?
C3A O1A C2A C1A -163.9(4) . . . . ?
C3A O1A C2A C5A 15.2(5) . . . . ?
C4A O2A C5A C2A 9.5(6) . . . . ?
C4A O2A C5A C6A -170.3(4) . . . . ?
C5A O2A C4A C3A -35.4(6) . . . . ?
C5A C6A C7A O3A -171.8(4) . . . . ?
C5A C6A C7A N1A 6.8(6) . . . . ?
C6A S1A C1A C2A 0.1(3) . . . . ?
C6A S1A C1A C28A -179.7(3) . . . . ?
C7A N1A C8A C9A 10.5(6) . . . . ?
C7A N1A C8A C13A -172.6(4) . . . . ?
C8A N1A C7A O3A 8.3(7) . . . . ?
C8A N1A C7A C6A -170.3(4) . . . . ?
C8A C9A C10A C11A 1.6(6) . . . . ?
C9A C8A C13A C12A 1.0(6) . . . . ?
C9A C10A C11A N3A -177.8(4) . . . . ?
C9A C10A C11A C12A 0.2(6) . . . . ?
C10A C11A C12A C13A -1.5(6) . . . . ?
C11A N3A C14A C15A 134.8(4) . . . . ?
C11A N3A C14A C19A -46.9(6) . . . . ?
C11A N3A C21A C22A -42.3(6) . . . . ?
C11A N3A C21A C26A 138.0(4) . . . . ?
C11A C12A C13A C8A 0.9(6) . . . . ?
C13A C8A C9A C10A -2.2(6) . . . . ?
C14A N3A C11A C10A 153.7(4) . . . . ?
C14A N3A C11A C12A -24.3(6) . . . . ?
C14A N3A C21A C22A 130.8(4) . . . . ?
C14A N3A C21A C26A -48.8(6) . . . . ?
C14A C15A C16A C17A 0.8(8) . . . . ?
C15A C14A C19A C18A -2.5(7) . . . . ?
C15A C16A C17A O5A 176.6(5) . . . . ?
C15A C16A C17A C18A -1.9(8) . . . . ?
C16A C17A C18A C19A 0.8(8) . . . . ?
C17A C18A C19A C14A 1.4(7) . . . . ?
C19A C14A C15A C16A 1.4(7) . . . . ?
C20A O5A C17A C16A -10.6(7) . . . . ?
C20A O5A C17A C18A 167.9(5) . . . . ?
C21A N3A C11A C10A -33.3(6) . . . . ?
C21A N3A C11A C12A 148.7(4) . . . . ?
C21A N3A C14A C15A -38.2(6) . . . . ?
C21A N3A C14A C19A 140.0(4) . . . . ?
C21A C22A C23A C24A 2.5(7) . . . . ?
C22A C21A C26A C25A 0.8(7) . . . . ?
C22A C23A C24A O6A 177.7(4) . . . . ?
C22A C23A C24A C25A -0.9(7) . . . . ?
C23A C24A C25A C26A -0.7(7) . . . . ?
C24A C25A C26A C21A 0.8(7) . . . . ?
C26A C21A C22A C23A -2.5(6) . . . . ?
C27A O6A C24A C23A 12.9(8) . . . . ?
C27A O6A C24A C25A -168.5(6) . . . . ?
C28A N2A C29A C30A -18.9(6) . . . . ?
C28A N2A C29A C34A 160.8(4) . . . . ?
C28A C1A C2A O1A -0.9(7) . . . . ?
C28A C1A C2A C5A 179.8(4) . . . . ?
C29A N2A C28A O4A 7.4(7) . . . . ?
C29A N2A C28A C1A -172.0(4) . . . . ?
C29A C30A C31A C32A -0.7(6) . . . . ?
C30A C29A C34A C33A 2.8(6) . . . . ?
C30A C31A C32A N4A -175.0(4) . . . . ?
C30A C31A C32A C33A 1.9(6) . . . . ?
C31A C32A C33A C34A -0.7(6) . . . . ?
C32A N4A C35A C36A 59.8(5) . . . . ?
C32A N4A C35A C40A -119.5(4) . . . . ?
C32A N4A C42A C43A 44.3(6) . . . . ?
C32A N4A C42A C47A -134.7(4) . . . . ?
C32A C33A C34A C29A -1.6(6) . . . . ?
C34A C29A C30A C31A -1.6(6) . . . . ?
C35A N4A C32A C31A 16.5(6) . . . . ?
C35A N4A C32A C33A -160.4(4) . . . . ?
C35A N4A C42A C43A -124.9(4) . . . . ?
C35A N4A C42A C47A 56.2(5) . . . . ?
C35A C36A C37A C38A -0.2(6) . . . . ?
C36A C35A C40A C39A -1.1(6) . . . . ?
C36A C37A C38A O7A 178.1(4) . . . . ?
C36A C37A C38A C39A -1.7(6) . . . . ?
C37A C38A C39A C40A 2.1(6) . . . . ?
C38A C39A C40A C35A -0.7(6) . . . . ?
C40A C35A C36A C37A 1.5(6) . . . . ?
C41A O7A C38A C37A -12.8(6) . . . . ?
C41A O7A C38A C39A 167.0(4) . . . . ?
C42A N4A C32A C31A -152.4(4) . . . . ?
C42A N4A C32A C33A 30.6(6) . . . . ?
C42A N4A C35A C36A -131.1(4) . . . . ?
C42A N4A C35A C40A 49.5(5) . . . . ?
C42A C43A C44A C45A 0.0(7) . . . . ?
C43A C42A C47A C46A -1.8(6) . . . . ?
C43A C44A C45A O8A 177.6(4) . . . . ?
C43A C44A C45A C46A -2.9(7) . . . . ?
C44A C45A C46A C47A 3.5(7) . . . . ?
C45A C46A C47A C42A -1.1(7) . . . . ?
C47A C42A C43A C44A 2.4(6) . . . . ?
C48A O8A C45A C44A -169.2(5) . . . . ?
C48A O8A C45A C46A 11.4(7) . . . . ?
O1 C2 C5 O2 -1.4(6) . . . . ?
O1 C2 C5 C6 179.0(3) . . . . ?
O1 C3 C4 O2 -65.2(11) . . . . ?
O1 C3B C4B O2 58.8(15) . . . . ?
O2 C5 C6 S1 -179.8(3) . . . . ?
O2 C5 C6 C7 4.2(7) . . . . ?
O5 C17 C18 C19 178.7(5) . . . . ?
O6 C24 C25 C26 -177.8(5) . . . . ?
O7 C38 C39 C40 175.7(4) . . . . ?
O8 C45 C46 C53 -179(2) . . . . ?
O8B C45B C46B C47B -179.0(19) . . . . ?
N1 C8 C9 C10 -176.0(4) . . . . ?
N1 C8 C13 C12 177.4(4) . . . . ?
N2 C29 C30 C31 -176.5(4) . . . . ?
N2 C29 C34 C33 176.0(4) . . . . ?
N3 C11 C12 C13 -177.1(4) . . . . ?
N3 C14 C15 C16 178.9(5) . . . . ?
N3 C14 C19 C18 -178.5(5) . . . . ?
N3 C21 C22 C23 -177.2(4) . . . . ?
N3 C21 C26 C25 177.7(4) . . . . ?
N4 C32 C33 C34 -173.8(4) . . . . ?
N4 C35 C36 C37 178.7(4) . . . . ?
N4 C35 C40 C39 -179.8(4) . . . . ?
N4 C42 C43 C44 -178.3(18) . . . . ?
N4 C42 C53 C46 178.3(17) . . . . ?
N4 C42 C43B C44B 178.2(15) . . . . ?
N4 C42 C47B C46B -180(2) . . . . ?
C1 S1 C6 C5 0.0(3) . . . . ?
C1 S1 C6 C7 176.6(3) . . . . ?
C1 C2 C5 O2 179.9(3) . . . . ?
C1 C2 C5 C6 0.3(5) . . . . ?
C2 O1 C3 C4 47.9(10) . . . . ?
C2 O1 C3B C4B -38.6(13) . . . . ?
C2 C1 C28 O4 176.5(4) . . . . ?
C2 C1 C28 N2 -4.4(6) . . . . ?
C2 C5 C6 S1 -0.2(4) . . . . ?
C2 C5 C6 C7 -176.3(4) . . . . ?
C3 O1 C2 C1 162.8(6) . . . . ?
C3 O1 C2 C5 -15.7(7) . . . . ?
C4 O2 C5 C2 -15.5(6) . . . . ?
C4 O2 C5 C6 164.0(5) . . . . ?
C5 O2 C4 C3 47.9(8) . . . . ?
C5 O2 C4B C3B -46.4(11) . . . . ?
C5 C6 C7 O3 173.9(4) . . . . ?
C5 C6 C7 N1 -5.5(6) . . . . ?
C6 S1 C1 C2 0.1(3) . . . . ?
C6 S1 C1 C28 179.6(3) . . . . ?
C7 N1 C8 C9 -14.0(7) . . . . ?
C7 N1 C8 C13 168.2(4) . . . . ?
C8 N1 C7 O3 -7.0(7) . . . . ?
C8 N1 C7 C6 172.4(4) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
C9 C10 C11 N3 178.3(5) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 2.0(7) . . . . ?
C11 N3 C14 C15 -136.2(5) . . . . ?
C11 N3 C14 C19 44.4(7) . . . . ?
C11 N3 C21 C22 52.8(7) . . . . ?
C11 N3 C21 C26 -126.5(5) . . . . ?
C11 C12 C13 C8 -1.4(7) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
C14 N3 C11 C10 -151.4(5) . . . . ?
C14 N3 C11 C12 27.7(7) . . . . ?
C14 N3 C21 C22 -123.1(5) . . . . ?
C14 N3 C21 C26 57.7(7) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C14 C19 C18 2.1(8) . . . . ?
C15 C16 C17 O5 -178.3(4) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C14 -0.9(8) . . . . ?
C19 C14 C15 C16 -1.7(7) . . . . ?
C20 O5 C17 C16 164.1(5) . . . . ?
C20 O5 C17 C18 -15.5(7) . . . . ?
C21 N3 C11 C10 32.8(7) . . . . ?
C21 N3 C11 C12 -148.1(5) . . . . ?
C21 N3 C14 C15 39.6(7) . . . . ?
C21 N3 C14 C19 -139.8(5) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C21 C26 C25 -1.6(7) . . . . ?
C22 C23 C24 O6 178.4(4) . . . . ?
C22 C23 C24 C25 -1.6(7) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C24 C25 C26 C21 -0.6(8) . . . . ?
C26 C21 C22 C23 2.1(7) . . . . ?
C27 O6 C24 C23 -6.0(9) . . . . ?
C27 O6 C24 C25 174.0(8) . . . . ?
C28 N2 C29 C30 18.7(6) . . . . ?
C28 N2 C29 C34 -161.5(4) . . . . ?
C28 C1 C2 O1 1.6(7) . . . . ?
C28 C1 C2 C5 -179.7(4) . . . . ?
C29 N2 C28 O4 -7.6(7) . . . . ?
C29 N2 C28 C1 173.3(3) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C30 C29 C34 C33 -4.2(6) . . . . ?
C30 C31 C32 N4 173.1(4) . . . . ?
C30 C31 C32 C33 -5.2(6) . . . . ?
C31 C32 C33 C34 4.6(6) . . . . ?
C32 N4 C35 C36 -50.7(6) . . . . ?
C32 N4 C35 C40 129.4(4) . . . . ?
C32 N4 C42 C43 -42.3(15) . . . . ?
C32 N4 C42 C53 136(2) . . . . ?
C32 N4 C42 C43B -41.9(19) . . . . ?
C32 N4 C42 C47B 141.5(18) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C34 C29 C30 C31 3.7(6) . . . . ?
C35 N4 C32 C31 -19.3(6) . . . . ?
C35 N4 C32 C33 159.0(4) . . . . ?
C35 N4 C42 C43 135.1(14) . . . . ?
C35 N4 C42 C53 -47(2) . . . . ?
C35 N4 C42 C43B 135.5(18) . . . . ?
C35 N4 C42 C47B -41.1(19) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C35 C40 C39 0.3(6) . . . . ?
C36 C37 C38 O7 -176.9(4) . . . . ?
C36 C37 C38 C39 1.5(7) . . . . ?
C37 C38 C39 C40 -2.6(7) . . . . ?
C38 C39 C40 C35 1.7(7) . . . . ?
C40 C35 C36 C37 -1.4(6) . . . . ?
C41 O7 C38 C37 175.1(4) . . . . ?
C41 O7 C38 C39 -3.2(7) . . . . ?
C42 N4 C32 C31 158.0(4) . . . . ?
C42 N4 C32 C33 -23.7(6) . . . . ?
C42 N4 C35 C36 131.9(4) . . . . ?
C42 N4 C35 C40 -48.0(6) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C42 C43B C44B C45B 4(4) . . . . ?
C43 C42 C53 C46 -4(4) . . . . ?
C43 C44 C45 O8 178.6(16) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C44 C45 C46 C53 1(3) . . . . ?
C45 C46 C53 C42 2(4) . . . . ?
C47 O8 C45 C44 173.2(10) . . . . ?
C47 O8 C45 C46 -7.2(15) . . . . ?
C53 C42 C43 C44 4(4) . . . . ?
C3B O1 C2 C1 -171.0(6) . . . . ?
C3B O1 C2 C5 10.5(7) . . . . ?
C4B O2 C5 C2 20.5(7) . . . . ?
C4B O2 C5 C6 -160.0(6) . . . . ?
C27B O6 C24 C23 -160.3(10) . . . . ?
C27B O6 C24 C25 19.7(11) . . . . ?
C43B C42 C47B C46B 3(4) . . . . ?
C43B C44B C45B O8B 176.8(19) . . . . ?
C43B C44B C45B C46B 1(2) . . . . ?
C44B C45B C46B C47B -2(2) . . . . ?
C45B C46B C47B C42 0(4) . . . . ?
C47B C42 C43B C44B -5(4) . . . . ?
C48B O8B C45B C44B 19.5(14) . . . . ?
C48B O8B C45B C46B -164.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.503
####################################################################### 
# 
# 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_3_TPABT
_database_code_depnum_ccdc_archive 'CCDC 2301540'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
#mo_2022gu0019_150k_0m
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ' C46 H40 N4 O6 S, 2(C6 H5 Cl)'
_chemical_formula_sum            'C58 H50 Cl2 N4 O6 S'
_chemical_formula_weight         1001.98
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1294(3)
_cell_length_b                   14.8596(3)
_cell_length_c                   27.9555(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.0920(10)
_cell_angle_gamma                90
_cell_volume                     5010.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.053
_cell_measurement_theta_min      2.721
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
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    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_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                9960
_reflns_number_total             12438
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.014
_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)+(0.0639P)²+3.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
  C14(H14), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38),
  C41(H41), C42(H42), C44(H44), C45(H45), C5S(H5S), C10S(H10S), C12S(H12S),
 C8S(H8S), C9S(H9S), C2S(H2S), C11S(H11S), C3S(H3S), C4S(H4S), C6S(H6S)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C)
;
_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
Cl1 Cl 0.99064(5) 0.71274(4) 0.71173(3) 0.05684(17) Uani 1 1 d . . . . .
Cl2 Cl 0.52862(11) 0.04378(10) 0.58680(7) 0.1620(7) Uani 1 1 d . . . . .
S1 S 0.99271(4) 0.62133(3) 0.41137(2) 0.02866(11) Uani 1 1 d . . . . .
O1 O 0.75442(9) 0.38127(8) 0.46423(4) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.84138(10) 0.63454(8) 0.54945(5) 0.0284(3) Uani 1 1 d . . . . .
O3 O 1.23166(12) -0.23398(10) 0.36023(5) 0.0389(3) Uani 1 1 d . . . . .
O4 O 0.54433(12) -0.25881(10) 0.48735(6) 0.0439(4) Uani 1 1 d . . . . .
O5 O 0.28518(12) 0.16671(11) 0.71506(6) 0.0443(4) Uani 1 1 d . . . . .
O6 O 0.23579(13) 0.81845(11) 0.73250(5) 0.0440(4) Uani 1 1 d . . . . .
N1 N 0.91974(11) 0.33202(9) 0.44152(5) 0.0219(3) Uani 1 1 d . . . . .
H1 H 0.985346 0.351309 0.435331 0.026 Uiso 1 1 calc R U . . .
N2 N 0.71605(11) 0.52891(9) 0.51965(5) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.699319 0.492288 0.495216 0.026 Uiso 1 1 calc R U . . .
N3 N 0.87927(12) -0.04442(10) 0.42475(6) 0.0314(4) Uani 1 1 d . . . . .
N4 N 0.42542(13) 0.50795(12) 0.66378(6) 0.0357(4) Uani 1 1 d . . . . .
C1 C 0.92112(14) 0.64287(11) 0.45920(6) 0.0255(3) Uani 1 1 d . . . . .
H1A H 0.917432 0.700619 0.473519 0.031 Uiso 1 1 calc R U . . .
C2 C 0.86936(13) 0.56833(10) 0.47490(6) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.89037(13) 0.49002(11) 0.44666(6) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.95642(14) 0.51052(11) 0.41138(6) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.979520 0.467616 0.389307 0.029 Uiso 1 1 calc R U . . .
C5 C 0.84794(13) 0.39643(11) 0.45230(6) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.90401(13) 0.23770(11) 0.43880(6) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.99416(13) 0.18626(11) 0.42794(6) 0.0237(3) Uani 1 1 d . . . . .
H7 H 1.062085 0.215184 0.423338 0.028 Uiso 1 1 calc R U . . .
C8 C 0.98609(14) 0.09364(11) 0.42376(6) 0.0251(3) Uani 1 1 d . . . . .
H8 H 1.048776 0.059880 0.416583 0.030 Uiso 1 1 calc R U . . .
C9 C 0.88682(14) 0.04881(11) 0.42997(6) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.79618(14) 0.10107(11) 0.44033(6) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.727619 0.072453 0.444142 0.030 Uiso 1 1 calc R U . . .
C11 C 0.80467(13) 0.19417(11) 0.44514(6) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.742568 0.228189 0.452772 0.028 Uiso 1 1 calc R U . . .
C12 C 0.97049(14) -0.09374(11) 0.40880(7) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.98010(16) -0.10411(12) 0.36009(7) 0.0306(4) Uani 1 1 d . . . . .
H13 H 0.926024 -0.078516 0.336976 0.037 Uiso 1 1 calc R U . . .
C14 C 1.06831(16) -0.15167(13) 0.34515(7) 0.0312(4) Uani 1 1 d . . . . .
H14 H 1.074468 -0.158901 0.311772 0.037 Uiso 1 1 calc R U . . .
C15 C 1.14811(15) -0.18898(11) 0.37886(6) 0.0263(3) Uani 1 1 d . . . . .
C16 C 1.13845(15) -0.17916(12) 0.42750(6) 0.0277(4) Uani 1 1 d . . . . .
H16 H 1.192313 -0.204857 0.450678 0.033 Uiso 1 1 calc R U . . .
C17 C 1.04925(15) -0.13138(11) 0.44220(6) 0.0270(4) Uani 1 1 d . . . . .
H17 H 1.042483 -0.124592 0.475550 0.032 Uiso 1 1 calc R U . . .
C18 C 1.3119(2) -0.27718(19) 0.39359(9) 0.0555(7) Uani 1 1 d . . . . .
H18A H 1.366157 -0.308477 0.375994 0.083 Uiso 1 1 calc R U . . .
H18B H 1.274727 -0.320745 0.412754 0.083 Uiso 1 1 calc R U . . .
H18C H 1.349837 -0.231996 0.414927 0.083 Uiso 1 1 calc R U . . .
C19 C 0.79353(14) -0.09664(11) 0.44298(7) 0.0264(4) Uani 1 1 d . . . . .
C20 C 0.76207(15) -0.08488(13) 0.48848(7) 0.0318(4) Uani 1 1 d . . . . .
H20 H 0.797798 -0.040412 0.509054 0.038 Uiso 1 1 calc R U . . .
C21 C 0.67830(16) -0.13753(13) 0.50470(7) 0.0335(4) Uani 1 1 d . . . . .
H21 H 0.655993 -0.128084 0.535871 0.040 Uiso 1 1 calc R U . . .
C22 C 0.62788(14) -0.20369(12) 0.47503(7) 0.0313(4) Uani 1 1 d . . . . .
C23 C 0.66118(17) -0.21706(13) 0.42982(8) 0.0378(5) Uani 1 1 d . . . . .
H23 H 0.627827 -0.263233 0.409698 0.045 Uiso 1 1 calc R U . . .
C24 C 0.74288(16) -0.16350(13) 0.41375(8) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.764535 -0.172557 0.382433 0.041 Uiso 1 1 calc R U . . .
C25 C 0.49506(19) -0.23652(16) 0.52955(10) 0.0500(6) Uani 1 1 d . . . . .
H25A H 0.464196 -0.175595 0.526455 0.075 Uiso 1 1 calc R U . . .
H25B H 0.551264 -0.239109 0.557413 0.075 Uiso 1 1 calc R U . . .
H25C H 0.435640 -0.279452 0.533957 0.075 Uiso 1 1 calc R U . . .
C26 C 0.80806(13) 0.57916(10) 0.51822(6) 0.0207(3) Uani 1 1 d . . . . .
C27 C 0.64349(13) 0.52833(11) 0.55587(6) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.64617(14) 0.59204(13) 0.59262(7) 0.0292(4) Uani 1 1 d . . . . .
H28 H 0.697443 0.640509 0.593587 0.035 Uiso 1 1 calc R U . . .
C29 C 0.57414(15) 0.58470(14) 0.62770(7) 0.0330(4) Uani 1 1 d . . . . .
H29 H 0.577916 0.627742 0.652945 0.040 Uiso 1 1 calc R U . . .
C30 C 0.49635(14) 0.51569(13) 0.62678(7) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.49038(14) 0.45507(12) 0.58876(7) 0.0277(4) Uani 1 1 d . . . . .
H31 H 0.435496 0.409215 0.586542 0.033 Uiso 1 1 calc R U . . .
C32 C 0.56363(14) 0.46072(11) 0.55397(6) 0.0242(3) Uani 1 1 d . . . . .
H32 H 0.559258 0.417976 0.528575 0.029 Uiso 1 1 calc R U . . .
C33 C 0.39126(15) 0.42063(14) 0.67731(7) 0.0319(4) Uani 1 1 d . . . . .
C34 C 0.27917(15) 0.39751(14) 0.67369(7) 0.0341(4) Uani 1 1 d . . . . .
H34 H 0.224648 0.440530 0.662311 0.041 Uiso 1 1 calc R U . . .
C35 C 0.24704(15) 0.31260(15) 0.68654(7) 0.0358(4) Uani 1 1 d . . . . .
H35 H 0.170471 0.297794 0.684260 0.043 Uiso 1 1 calc R U . . .
C36 C 0.32562(16) 0.24859(14) 0.70277(7) 0.0337(4) Uani 1 1 d . . . . .
C37 C 0.43789(16) 0.27056(15) 0.70579(7) 0.0376(4) Uani 1 1 d . . . . .
H37 H 0.492540 0.226884 0.716043 0.045 Uiso 1 1 calc R U . . .
C38 C 0.46908(15) 0.35657(15) 0.69371(7) 0.0367(4) Uani 1 1 d . . . . .
H38 H 0.545533 0.371927 0.696748 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3637(2) 0.09797(17) 0.72916(10) 0.0560(6) Uani 1 1 d . . . . .
H39A H 0.407036 0.084433 0.702386 0.084 Uiso 1 1 calc R U . . .
H39B H 0.324644 0.043625 0.737874 0.084 Uiso 1 1 calc R U . . .
H39C H 0.413464 0.118528 0.756913 0.084 Uiso 1 1 calc R U . . .
C40 C 0.37312(14) 0.58570(13) 0.68054(7) 0.0302(4) Uani 1 1 d . . . . .
C41 C 0.34484(15) 0.65695(14) 0.64967(7) 0.0323(4) Uani 1 1 d . . . . .
H41 H 0.356804 0.652030 0.616735 0.039 Uiso 1 1 calc R U . . .
C42 C 0.29961(15) 0.73487(15) 0.66596(7) 0.0345(4) Uani 1 1 d . . . . .
H42 H 0.282371 0.783467 0.644375 0.041 Uiso 1 1 calc R U . . .
C43 C 0.27915(15) 0.74270(14) 0.71360(7) 0.0339(4) Uani 1 1 d . . . . .
C44 C 0.30332(15) 0.67073(15) 0.74464(7) 0.0359(4) Uani 1 1 d . . . . .
H44 H 0.287472 0.674734 0.777128 0.043 Uiso 1 1 calc R U . . .
C45 C 0.35061(15) 0.59286(15) 0.72833(7) 0.0348(4) Uani 1 1 d . . . . .
H45 H 0.367738 0.544162 0.749857 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1968(2) 0.88660(16) 0.69833(10) 0.0551(6) Uani 1 1 d . . . . .
H46A H 0.141270 0.860648 0.674228 0.083 Uiso 1 1 calc R U . . .
H46B H 0.259233 0.909686 0.682403 0.083 Uiso 1 1 calc R U . . .
H46C H 0.163418 0.935932 0.715053 0.083 Uiso 1 1 calc R U . . .
C5S C 0.8406(2) 0.47994(18) 0.67858(9) 0.0512(6) Uani 1 1 d . . . . .
H5S H 0.771964 0.460244 0.662429 0.061 Uiso 1 1 calc R U . . .
C10S C 0.7083(3) -0.1638(2) 0.68106(10) 0.0714(8) Uani 1 1 d . . . . .
H10S H 0.745174 -0.210041 0.700042 0.086 Uiso 1 1 calc R U . . .
C12S C 0.5391(2) -0.0986(2) 0.64607(12) 0.0667(8) Uani 1 1 d . . . . .
H12S H 0.460329 -0.098590 0.641410 0.080 Uiso 1 1 calc R U . . .
C8S C 0.7112(2) -0.0316(2) 0.63091(11) 0.0636(7) Uani 1 1 d . . . . .
H8S H 0.750942 0.014049 0.616297 0.076 Uiso 1 1 calc R U . . .
C7S C 0.5987(3) -0.0343(2) 0.62424(13) 0.0688(8) Uani 1 1 d . . . . .
C1S C 0.96190(17) 0.59824(15) 0.70614(8) 0.0379(4) Uani 1 1 d . . . . .
C9S C 0.7683(3) -0.0987(3) 0.66021(10) 0.0730(9) Uani 1 1 d . . . . .
H9S H 0.846977 -0.098518 0.665347 0.088 Uiso 1 1 calc R U . . .
C2S C 1.04140(18) 0.53678(17) 0.72477(8) 0.0430(5) Uani 1 1 d . . . . .
H2S H 1.110585 0.556580 0.740330 0.052 Uiso 1 1 calc R U . . .
C11S C 0.5938(3) -0.1612(2) 0.67404(11) 0.0659(7) Uani 1 1 d . . . . .
H11S H 0.552545 -0.204906 0.689430 0.079 Uiso 1 1 calc R U . . .
C3S C 1.0173(2) 0.44587(17) 0.72009(8) 0.0465(5) Uani 1 1 d . . . . .
H3S H 1.070060 0.402629 0.732937 0.056 Uiso 1 1 calc R U . . .
C4S C 0.9172(2) 0.41776(16) 0.69691(8) 0.0481(6) Uani 1 1 d . . . . .
H4S H 0.901325 0.355315 0.693652 0.058 Uiso 1 1 calc R U . . .
C6S C 0.86195(18) 0.57012(17) 0.68330(9) 0.0466(5) Uani 1 1 d . . . . .
H6S H 0.808137 0.612910 0.670891 0.056 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
Cl1 C1S 1.741(2) . ?
Cl2 C7S 1.724(3) . ?
S1 C1 1.7002(18) . ?
S1 C4 1.7045(17) . ?
O1 C5 1.2365(19) . ?
O2 C26 1.236(2) . ?
O3 C15 1.363(2) . ?
O3 C18 1.427(3) . ?
O4 C22 1.375(2) . ?
O4 C25 1.417(3) . ?
O5 C36 1.369(3) . ?
O5 C39 1.423(3) . ?
O6 C43 1.372(2) . ?
O6 C46 1.437(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.349(2) . ?
N1 C6 1.416(2) . ?
N2 H2 0.8800 . ?
N2 C26 1.347(2) . ?
N2 C27 1.410(2) . ?
N3 C9 1.395(2) . ?
N3 C12 1.437(2) . ?
N3 C19 1.434(2) . ?
N4 C30 1.418(2) . ?
N4 C33 1.425(3) . ?
N4 C40 1.421(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.368(2) . ?
C2 C3 1.444(2) . ?
C2 C26 1.495(2) . ?
C3 C4 1.369(2) . ?
C3 C5 1.497(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.394(2) . ?
C6 C11 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(2) . ?
C9 C10 1.401(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 C17 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.377(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.395(2) . ?
C27 C32 1.393(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 C38 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.386(3) . ?
C40 C45 1.396(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 C44 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.371(4) . ?
C5S C6S 1.369(4) . ?
C10S H10S 0.9500 . ?
C10S C9S 1.377(4) . ?
C10S C11S 1.383(4) . ?
C12S H12S 0.9500 . ?
C12S C7S 1.379(4) . ?
C12S C11S 1.345(4) . ?
C8S H8S 0.9500 . ?
C8S C7S 1.358(4) . ?
C8S C9S 1.422(4) . ?
C1S C2S 1.389(3) . ?
C1S C6S 1.374(3) . ?
C9S H9S 0.9500 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.385(3) . ?
C11S H11S 0.9500 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.379(4) . ?
C4S H4S 0.9500 . ?
C6S H6S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 91.62(8) . . ?
C15 O3 C18 117.01(15) . . ?
C22 O4 C25 117.16(17) . . ?
C36 O5 C39 117.40(17) . . ?
C43 O6 C46 115.76(17) . . ?
C5 N1 H1 115.6 . . ?
C5 N1 C6 128.88(14) . . ?
C6 N1 H1 115.6 . . ?
C26 N2 H2 116.3 . . ?
C26 N2 C27 127.36(14) . . ?
C27 N2 H2 116.3 . . ?
C9 N3 C12 119.65(14) . . ?
C9 N3 C19 122.84(14) . . ?
C19 N3 C12 116.47(14) . . ?
C30 N4 C33 118.89(15) . . ?
C30 N4 C40 120.07(16) . . ?
C40 N4 C33 120.01(15) . . ?
S1 C1 H1A 123.5 . . ?
C2 C1 S1 112.95(13) . . ?
C2 C1 H1A 123.5 . . ?
C1 C2 C3 111.30(14) . . ?
C1 C2 C26 117.21(14) . . ?
C3 C2 C26 131.40(14) . . ?
C2 C3 C5 127.49(14) . . ?
C4 C3 C2 111.42(14) . . ?
C4 C3 C5 121.09(14) . . ?
S1 C4 H4 123.7 . . ?
C3 C4 S1 112.70(13) . . ?
C3 C4 H4 123.7 . . ?
O1 C5 N1 124.29(15) . . ?
O1 C5 C3 122.21(14) . . ?
N1 C5 C3 113.46(13) . . ?
C7 C6 N1 116.77(14) . . ?
C7 C6 C11 118.79(15) . . ?
C11 C6 N1 124.43(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.91(15) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.05(15) . . ?
C9 C8 H8 119.5 . . ?
N3 C9 C8 120.42(15) . . ?
N3 C9 C10 121.85(15) . . ?
C10 C9 C8 117.71(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.26(15) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.28(15) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 N3 120.58(17) . . ?
C17 C12 N3 119.80(16) . . ?
C17 C12 C13 119.62(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.09(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.23(17) . . ?
C15 C14 H14 119.9 . . ?
O3 C15 C14 115.37(16) . . ?
O3 C15 C16 124.80(17) . . ?
C16 C15 C14 119.83(16) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.53(17) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.71(16) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 122.82(16) . . ?
C20 C19 C24 119.07(16) . . ?
C24 C19 N3 118.08(17) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.76(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.57(18) . . ?
C22 C21 H21 120.2 . . ?
O4 C22 C21 124.25(18) . . ?
O4 C22 C23 116.00(17) . . ?
C23 C22 C21 119.75(16) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.24(18) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.57(18) . . ?
C23 C24 H24 119.7 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 N2 123.92(15) . . ?
O2 C26 C2 119.36(14) . . ?
N2 C26 C2 116.68(14) . . ?
C28 C27 N2 123.85(15) . . ?
C32 C27 N2 117.50(14) . . ?
C32 C27 C28 118.65(15) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.05(16) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.49(17) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 N4 120.58(17) . . ?
C31 C30 N4 121.26(16) . . ?
C31 C30 C29 118.15(16) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.78(16) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.77(16) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 N4 120.88(18) . . ?
C38 C33 N4 120.45(17) . . ?
C38 C33 C34 118.66(19) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.42(19) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.58(18) . . ?
C36 C35 H35 119.7 . . ?
O5 C36 C35 116.04(17) . . ?
O5 C36 C37 124.51(19) . . ?
C35 C36 C37 119.45(19) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.45(19) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 121.41(18) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N4 120.35(16) . . ?
C41 C40 C45 118.50(18) . . ?
C45 C40 N4 121.14(18) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.10(17) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
O6 C43 C42 123.7(2) . . ?
O6 C43 C44 117.09(17) . . ?
C42 C43 C44 119.24(18) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.22(18) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C4S C5S H5S 119.7 . . ?
C6S C5S H5S 119.7 . . ?
C6S C5S C4S 120.7(2) . . ?
C9S C10S H10S 120.4 . . ?
C9S C10S C11S 119.2(3) . . ?
C11S C10S H10S 120.4 . . ?
C7S C12S H12S 120.4 . . ?
C11S C12S H12S 120.4 . . ?
C11S C12S C7S 119.2(3) . . ?
C7S C8S H8S 120.7 . . ?
C7S C8S C9S 118.7(3) . . ?
C9S C8S H8S 120.7 . . ?
C12S C7S Cl2 119.1(3) . . ?
C8S C7S Cl2 119.2(3) . . ?
C8S C7S C12S 121.7(3) . . ?
C2S C1S Cl1 118.99(17) . . ?
C6S C1S Cl1 119.83(18) . . ?
C6S C1S C2S 121.2(2) . . ?
C10S C9S C8S 119.3(3) . . ?
C10S C9S H9S 120.4 . . ?
C8S C9S H9S 120.4 . . ?
C1S C2S H2S 120.8 . . ?
C3S C2S C1S 118.3(2) . . ?
C3S C2S H2S 120.8 . . ?
C10S C11S H11S 119.0 . . ?
C12S C11S C10S 121.9(3) . . ?
C12S C11S H11S 119.0 . . ?
C2S C3S H3S 119.8 . . ?
C4S C3S C2S 120.4(2) . . ?
C4S C3S H3S 119.8 . . ?
C5S C4S C3S 120.0(2) . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C6S C1S 119.4(2) . . ?
C5S C6S H6S 120.3 . . ?
C1S C6S H6S 120.3 . . ?

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
Cl1 C1S C2S C3S 179.93(16) . . . . ?
Cl1 C1S C6S C5S 179.25(18) . . . . ?
S1 C1 C2 C3 0.56(19) . . . . ?
S1 C1 C2 C26 177.42(12) . . . . ?
O3 C15 C16 C17 179.85(17) . . . . ?
O4 C22 C23 C24 178.49(19) . . . . ?
O5 C36 C37 C38 -178.06(19) . . . . ?
O6 C43 C44 C45 -178.01(17) . . . . ?
N1 C6 C7 C8 -178.98(16) . . . . ?
N1 C6 C11 C10 178.03(16) . . . . ?
N2 C27 C28 C29 -177.85(17) . . . . ?
N2 C27 C32 C31 179.07(16) . . . . ?
N3 C9 C10 C11 -179.58(17) . . . . ?
N3 C12 C13 C14 179.95(16) . . . . ?
N3 C12 C17 C16 -179.79(15) . . . . ?
N3 C19 C20 C21 -179.82(17) . . . . ?
N3 C19 C24 C23 178.76(18) . . . . ?
N4 C30 C31 C32 -176.94(17) . . . . ?
N4 C33 C34 C35 179.51(18) . . . . ?
N4 C33 C38 C37 -178.20(18) . . . . ?
N4 C40 C41 C42 -176.42(17) . . . . ?
N4 C40 C45 C44 177.51(17) . . . . ?
C1 S1 C4 C3 0.55(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C5 -179.48(15) . . . . ?
C1 C2 C26 O2 -31.2(2) . . . . ?
C1 C2 C26 N2 146.52(16) . . . . ?
C2 C3 C4 S1 -0.34(19) . . . . ?
C2 C3 C5 O1 35.7(3) . . . . ?
C2 C3 C5 N1 -146.49(16) . . . . ?
C3 C2 C26 O2 144.92(18) . . . . ?
C3 C2 C26 N2 -37.4(2) . . . . ?
C4 S1 C1 C2 -0.64(14) . . . . ?
C4 C3 C5 O1 -143.60(17) . . . . ?
C4 C3 C5 N1 34.2(2) . . . . ?
C5 N1 C6 C7 -178.44(16) . . . . ?
C5 N1 C6 C11 3.1(3) . . . . ?
C5 C3 C4 S1 179.06(12) . . . . ?
C6 N1 C5 O1 3.7(3) . . . . ?
C6 N1 C5 C3 -174.04(15) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C6 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 N3 178.77(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 N3 C12 C13 -86.1(2) . . . . ?
C9 N3 C12 C17 94.0(2) . . . . ?
C9 N3 C19 C20 -45.5(3) . . . . ?
C9 N3 C19 C24 136.46(19) . . . . ?
C9 C10 C11 C6 1.2(3) . . . . ?
C11 C6 C7 C8 -0.4(3) . . . . ?
C12 N3 C9 C8 -5.5(3) . . . . ?
C12 N3 C9 C10 172.96(17) . . . . ?
C12 N3 C19 C20 122.8(2) . . . . ?
C12 N3 C19 C24 -55.2(2) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
C13 C14 C15 O3 -179.66(17) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C18 O3 C15 C14 -176.8(2) . . . . ?
C18 O3 C15 C16 2.9(3) . . . . ?
C19 N3 C9 C8 162.45(17) . . . . ?
C19 N3 C9 C10 -19.1(3) . . . . ?
C19 N3 C12 C13 105.2(2) . . . . ?
C19 N3 C12 C17 -74.7(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
C20 C21 C22 O4 -179.62(18) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C24 C19 C20 C21 -1.8(3) . . . . ?
C25 O4 C22 C21 10.7(3) . . . . ?
C25 O4 C22 C23 -169.1(2) . . . . ?
C26 N2 C27 C28 11.4(3) . . . . ?
C26 N2 C27 C32 -169.75(16) . . . . ?
C26 C2 C3 C4 -176.42(16) . . . . ?
C26 C2 C3 C5 4.2(3) . . . . ?
C27 N2 C26 O2 -1.1(3) . . . . ?
C27 N2 C26 C2 -178.69(15) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C28 C27 C32 C31 -2.0(3) . . . . ?
C28 C29 C30 N4 178.25(18) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C29 C30 C31 C32 3.1(3) . . . . ?
C30 N4 C33 C34 -120.4(2) . . . . ?
C30 N4 C33 C38 58.7(3) . . . . ?
C30 N4 C40 C41 31.0(3) . . . . ?
C30 N4 C40 C45 -147.98(18) . . . . ?
C30 C31 C32 C27 -1.2(3) . . . . ?
C32 C27 C28 C29 3.3(3) . . . . ?
C33 N4 C30 C29 -147.48(19) . . . . ?
C33 N4 C30 C31 32.5(3) . . . . ?
C33 N4 C40 C41 -137.20(19) . . . . ?
C33 N4 C40 C45 43.8(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C34 C35 C36 O5 179.37(18) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 1.6(3) . . . . ?
C36 C37 C38 C33 -1.9(3) . . . . ?
C38 C33 C34 C35 0.4(3) . . . . ?
C39 O5 C36 C35 176.4(2) . . . . ?
C39 O5 C36 C37 -3.9(3) . . . . ?
C40 N4 C30 C29 44.2(3) . . . . ?
C40 N4 C30 C31 -135.82(19) . . . . ?
C40 N4 C33 C34 47.9(3) . . . . ?
C40 N4 C33 C38 -133.0(2) . . . . ?
C40 C41 C42 C43 -1.4(3) . . . . ?
C41 C40 C45 C44 -1.5(3) . . . . ?
C41 C42 C43 O6 179.09(18) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C42 C43 C44 C45 1.9(3) . . . . ?
C43 C44 C45 C40 -0.7(3) . . . . ?
C45 C40 C41 C42 2.6(3) . . . . ?
C46 O6 C43 C42 8.7(3) . . . . ?
C46 O6 C43 C44 -171.36(19) . . . . ?
C7S C12S C11S C10S -0.9(5) . . . . ?
C7S C8S C9S C10S -0.3(5) . . . . ?
C1S C2S C3S C4S 0.8(3) . . . . ?
C9S C10S C11S C12S 2.3(5) . . . . ?
C9S C8S C7S Cl2 -177.3(3) . . . . ?
C9S C8S C7S C12S 1.7(5) . . . . ?
C2S C1S C6S C5S -0.4(3) . . . . ?
C2S C3S C4S C5S -0.4(3) . . . . ?
C11S C10S C9S C8S -1.7(5) . . . . ?
C11S C12S C7S Cl2 177.9(3) . . . . ?
C11S C12S C7S C8S -1.1(5) . . . . ?
C4S C5S C6S C1S 0.8(4) . . . . ?
C6S C5S C4S C3S -0.5(3) . . . . ?
C6S C1S C2S C3S -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
