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

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

data_disulfoxide
_database_code_depnum_ccdc_archive 'CCDC 1994672'
loop_
_audit_author_name
_audit_author_address
'Rohit Bhowal Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Perylenemonoimide disulfoxide'
_chemical_formula_moiety         'C58 H65 N O6 S2'
_chemical_formula_sum            'C58 H65 N O6 S2'
_chemical_formula_weight         936.23
_chemical_melting_point          485
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0522(6)
_cell_length_b                   17.6311(11)
_cell_length_c                   25.4763(15)
_cell_angle_alpha                71.449(4)
_cell_angle_beta                 81.456(4)
_cell_angle_gamma                83.555(4)
_cell_volume                     5063.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45354
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         0.849
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6560
_reflns_number_total             17072
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         17072
_refine_ls_number_restraints     2304
_refine_ls_R_factor_all          0.3343
_refine_ls_R_factor_gt           0.2021
_refine_ls_restrained_S_all      1.629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5014
_refine_ls_wR_factor_ref         0.5584
_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
 C40-C41 \\sim C54-C55
 with sigma of 0.01
 C98-C99 \\sim C22A-C23A
 with sigma of 0.01
 C23A-C25A \\sim C23A-C26A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H10J)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H104)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C82(H82), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C23(H23A,H23B), C98(H98A,H98B), C40(H40A,H40B), C87(H87A,
 H87B), C54(H54A,H54B), C25(H25G,H25H), C83(H83A,H83B), C29(H29A,H29B),
 C84(H84A,H84B), C85(H85A,H85B), C22A(H22A,H22B), C22B(H22C,H22D), C26(H26G,
 H26H), C27(H27A,H27B)
6.c Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C88(H88A,H88B,
 H88C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C56(H56A,H56B,H56C),
 C102(H10A,H10B,H10C), C57(H57A,H57B,H57C), C100(H10D,H10E,H10F), C101(H10G,
 H10H,H10I), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C42(H42A,H42B,H42C),
 C30(H30A,H30B,H30C), C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C86(H86A,H86B,
 H86C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C24A(H24A,H24B,H24C),
 C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C20B(H20D,H20E,H20F), C21B(H21D,
 H21E,H21F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,H26E,H26F)
6.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C60(H60), C69(H69), C11(H11), C75(H75), C12(H12),
 C36(H36), C7(H7), C33(H33), C35(H35), C70(H70), C90(H90), C65(H65), C32(H32),
 C2(H2), C93(H93), C94(H94), C74(H74), C91(H91), C46(H46), C50(H50), C47(H47),
 C49(H49), C104(H104), C104(H10J), C15A(H15A), C17A(H17A), C18A(H18A),
 C15B(H15B), C17B(H17B), C18B(H18B)
6.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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
S3 S 0.8308(2) 0.51992(18) 0.43830(12) 0.0644(9) Uani 1 1 d . U . . .
S4 S 0.7412(3) 0.45727(18) 0.40307(13) 0.0708(9) Uani 1 1 d . U . . .
S1 S 0.7625(3) 0.1777(2) 0.48270(13) 0.0736(9) Uani 1 1 d . U . . .
S2 S 0.8993(3) 0.2507(2) 0.46406(13) 0.0733(9) Uani 1 1 d . U . . .
O11 O 0.3642(6) 0.2378(5) 0.5963(3) 0.0723(12) Uani 1 1 d . U . . .
O8 O 0.8239(6) 0.6014(4) 0.4095(3) 0.0701(18) Uani 1 1 d . U . . .
O7 O 0.9434(6) 0.4819(4) 0.4457(3) 0.0709(18) Uani 1 1 d . U . . .
O5 O 0.9095(7) 0.4202(5) 0.6633(3) 0.0736(12) Uani 1 1 d . U . . .
O6 O 0.5287(7) 0.1006(6) 0.7474(3) 0.0868(13) Uani 1 1 d . U . . .
O9 O 0.1811(7) 0.2006(5) 0.7922(4) 0.0856(19) Uani 1 1 d . U . . .
O10 O 0.3029(7) 0.3986(5) 0.8441(4) 0.0871(18) Uani 1 1 d . U . . .
O4 O 0.4686(7) 0.2277(6) 0.9017(3) 0.091(2) Uani 1 1 d . U . . .
C18 C 0.8142(9) 0.3003(7) 0.6326(5) 0.0666(11) Uani 1 1 d . U . . .
N1 N 0.5953(9) 0.3198(7) 0.8791(4) 0.0912(13) Uani 1 1 d . U . . .
N2 N 0.2450(9) 0.2971(7) 0.8199(5) 0.0854(13) Uani 1 1 d . U . . .
C76 C 0.5065(9) 0.3682(7) 0.5659(5) 0.0657(11) Uani 1 1 d . U . . .
O2 O 0.6799(7) 0.2181(5) 0.4449(3) 0.0851(19) Uani 1 1 d . U . . .
C14 C 0.7851(9) 0.2329(7) 0.5644(5) 0.0674(11) Uani 1 1 d . U . . .
O12 O 0.6035(7) 0.5199(5) 0.6956(4) 0.0791(12) Uani 1 1 d . U . . .
O3 O 0.7267(8) 0.4110(6) 0.8551(3) 0.0935(19) Uani 1 1 d . U . . .
C19 C 0.7808(10) 0.3185(8) 0.6847(5) 0.0700(11) Uani 1 1 d . U . . .
C20 C 0.7562(9) 0.2437(7) 0.6188(5) 0.0670(11) Uani 1 1 d . U . . .
C17 C 0.9050(9) 0.3349(7) 0.5922(4) 0.0652(13) Uani 1 1 d . U . . .
H17 H 0.948768 0.370361 0.600374 0.078 Uiso 1 1 calc R U . . .
C16 C 0.9315(9) 0.3197(7) 0.5427(5) 0.0655(13) Uani 1 1 d . U . . .
H16 H 0.992558 0.344837 0.517514 0.079 Uiso 1 1 calc R U . . .
C78 C 0.5909(9) 0.4237(7) 0.5607(5) 0.0645(11) Uani 1 1 d . U . . .
C61 C 0.3058(10) 0.2864(7) 0.7262(6) 0.0747(12) Uani 1 1 d . U . . .
C10 C 0.6672(9) 0.2015(8) 0.6562(5) 0.0690(12) Uani 1 1 d . U . . .
C68 C 0.6036(9) 0.4558(7) 0.6030(5) 0.0654(11) Uani 1 1 d . U . . .
C15 C 0.8731(10) 0.2696(8) 0.5284(5) 0.0679(11) Uani 1 1 d . U . . .
C72 C 0.6623(9) 0.4486(7) 0.5092(5) 0.0642(11) Uani 1 1 d . U . . .
C67 C 0.5275(10) 0.4349(7) 0.6549(5) 0.0691(11) Uani 1 1 d . U . . .
O1 O 0.8032(7) 0.0991(6) 0.4859(4) 0.0870(19) Uani 1 1 d . U . . .
C21 C 0.6926(10) 0.2735(8) 0.7244(5) 0.0735(11) Uani 1 1 d . U . . .
C79 C 0.4484(10) 0.3746(7) 0.6625(5) 0.0695(11) Uani 1 1 d . U . . .
C80 C 0.3778(10) 0.3523(7) 0.7150(5) 0.0731(12) Uani 1 1 d . U . . .
C8 C 0.5704(10) 0.1632(9) 0.7563(5) 0.0809(12) Uani 1 1 d . U . . .
C22 C 0.6629(10) 0.2899(8) 0.7739(5) 0.0780(12) Uani 1 1 d . U . . .
C60 C 0.3029(10) 0.2526(7) 0.6864(5) 0.0723(13) Uani 1 1 d . U . . .
H60 H 0.254645 0.210336 0.693983 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6418(10) 0.2105(8) 0.7121(5) 0.0735(11) Uani 1 1 d . U . . .
C1 C 0.8246(10) 0.3749(8) 0.6993(5) 0.0731(12) Uani 1 1 d . U . . .
C59 C 0.3676(10) 0.2761(7) 0.6339(5) 0.0708(12) Uani 1 1 d . U . . .
C77 C 0.4415(9) 0.3386(7) 0.6210(5) 0.0684(11) Uani 1 1 d . U . . .
C13 C 0.7197(10) 0.1879(8) 0.5501(5) 0.0699(11) Uani 1 1 d . U . . .
C5 C 0.5435(12) 0.2639(9) 0.8693(5) 0.0876(13) Uani 1 1 d . U . . .
C6 C 0.5790(11) 0.2445(9) 0.8143(5) 0.0826(12) Uani 1 1 d . U . . .
C71 C 0.7475(9) 0.4969(7) 0.5019(5) 0.0637(11) Uani 1 1 d . U . . .
C73 C 0.6462(10) 0.4234(7) 0.4631(5) 0.0667(11) Uani 1 1 d . U . . .
C69 C 0.6898(9) 0.5072(7) 0.5943(5) 0.0644(13) Uani 1 1 d . U . . .
H69 H 0.699646 0.528820 0.622897 0.077 Uiso 1 1 calc R U . . .
C89 C 0.2827(10) 0.1827(7) 0.6082(5) 0.0758(13) Uani 1 1 d . U . . .
C11 C 0.6089(10) 0.1575(7) 0.6367(5) 0.0692(13) Uani 1 1 d . U . . .
H11 H 0.547749 0.130923 0.661033 0.083 Uiso 1 1 calc R U . . .
C34 C 1.0598(11) 0.5824(9) 0.7170(5) 0.0810(14) Uani 1 1 d . U . . .
C75 C 0.4944(10) 0.3481(7) 0.5203(5) 0.0661(13) Uani 1 1 d . U . . .
H75 H 0.437256 0.313385 0.523500 0.079 Uiso 1 1 calc R U . . .
C64 C 0.3787(10) 0.3879(8) 0.7559(6) 0.0764(12) Uani 1 1 d . U . . .
C3 C 0.7153(11) 0.3453(8) 0.7872(5) 0.0803(12) Uani 1 1 d . U . . .
C12 C 0.6306(9) 0.1478(7) 0.5841(5) 0.0692(13) Uani 1 1 d . U . . .
H12 H 0.587298 0.115789 0.572372 0.083 Uiso 1 1 calc R U . . .
C31 C 0.9615(11) 0.4734(8) 0.6821(5) 0.0753(13) Uani 1 1 d . U . . .
C36 C 1.0434(11) 0.4473(8) 0.7100(5) 0.0766(14) Uani 1 1 d . U . . .
H36 H 1.070168 0.392510 0.718736 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5355(10) 0.1840(8) 0.8056(5) 0.0822(13) Uani 1 1 d . U . . .
H7 H 0.480449 0.154596 0.832816 0.099 Uiso 1 1 calc R U . . .
C33 C 0.9689(11) 0.6066(8) 0.6843(5) 0.0788(15) Uani 1 1 d . U . . .
H33 H 0.941203 0.661226 0.674547 0.095 Uiso 1 1 calc R U . . .
C35 C 1.0952(11) 0.5021(8) 0.7282(5) 0.0788(15) Uani 1 1 d . U . . .
H35 H 1.157183 0.482340 0.749021 0.095 Uiso 1 1 calc R U . . .
C70 C 0.7632(9) 0.5275(7) 0.5431(5) 0.0646(13) Uani 1 1 d . U . . .
H70 H 0.822026 0.561790 0.537719 0.078 Uiso 1 1 calc R U . . .
C66 C 0.5222(10) 0.4679(7) 0.6968(6) 0.0742(12) Uani 1 1 d . U . . .
C90 C 0.3136(10) 0.1014(7) 0.6299(5) 0.0785(15) Uani 1 1 d . U . . .
H90 H 0.388665 0.084715 0.637764 0.094 Uiso 1 1 calc R U . . .
C65 C 0.4513(10) 0.4464(7) 0.7466(5) 0.0751(13) Uani 1 1 d . U . . .
H65 H 0.453291 0.472175 0.774036 0.090 Uiso 1 1 calc R U . . .
C63 C 0.3049(11) 0.3629(9) 0.8102(6) 0.0818(13) Uani 1 1 d . U . . .
C32 C 0.9192(11) 0.5546(8) 0.6662(5) 0.0766(15) Uani 1 1 d . U . . .
H32 H 0.859100 0.572422 0.644016 0.092 Uiso 1 1 calc R U . . .
C2 C 0.7906(10) 0.3855(8) 0.7529(5) 0.0765(13) Uani 1 1 d . U . . .
H2 H 0.825362 0.423715 0.763009 0.092 Uiso 1 1 calc R U . . .
C93 C 0.0987(10) 0.1484(7) 0.6078(5) 0.0796(15) Uani 1 1 d . U . . .
H93 H 0.025821 0.165914 0.596824 0.096 Uiso 1 1 calc R U . . .
C94 C 0.1725(10) 0.2047(8) 0.5986(5) 0.0775(15) Uani 1 1 d . U . . .
H94 H 0.148289 0.259924 0.585299 0.093 Uiso 1 1 calc R U . . .
C62 C 0.2379(11) 0.2583(9) 0.7824(6) 0.0810(13) Uani 1 1 d . U . . .
C74 C 0.5608(9) 0.3750(7) 0.4681(5) 0.0668(13) Uani 1 1 d . U . . .
H74 H 0.546746 0.359964 0.437196 0.080 Uiso 1 1 calc R U . . .
C37 C 1.1057(12) 0.6436(9) 0.7349(5) 0.0865(15) Uani 1 1 d . U . . .
C91 C 0.2360(10) 0.0448(8) 0.6401(6) 0.0808(15) Uani 1 1 d . U . . .
H91 H 0.259680 -0.010598 0.652666 0.097 Uiso 1 1 calc R U . . .
C92 C 0.1211(11) 0.0679(8) 0.6320(6) 0.0832(14) Uani 1 1 d . U . . .
C4 C 0.6770(12) 0.3633(9) 0.8428(5) 0.0866(13) Uani 1 1 d . U . . .
C45 C 0.4666(11) 0.0498(9) 0.7928(6) 0.0966(15) Uani 1 1 d . U . . .
C95 C 0.0360(11) 0.0106(8) 0.6463(6) 0.0916(15) Uani 1 1 d . U . . .
C81 C 0.1887(11) 0.2612(9) 0.8781(6) 0.0957(16) Uani 1 1 d . U . . .
H81A H 0.239365 0.261263 0.905335 0.115 Uiso 1 1 calc R U . . .
H81B H 0.174068 0.204854 0.883656 0.115 Uiso 1 1 calc R U . . .
C46 C 0.3513(11) 0.0537(9) 0.7961(6) 0.1009(17) Uani 1 1 d . U . . .
H46 H 0.314452 0.091951 0.767362 0.121 Uiso 1 1 calc R U . . .
C99 C -0.0435(12) 0.0217(9) 0.7460(7) 0.1049(19) Uani 1 1 d D U . . .
C50 C 0.5218(11) -0.0059(9) 0.8367(6) 0.1030(17) Uani 1 1 d . U . . .
H50 H 0.601448 -0.011194 0.835174 0.124 Uiso 1 1 calc R U . . .
C39 C 1.2088(11) 0.6028(8) 0.7701(5) 0.089(2) Uani 1 1 d . U . . .
H39A H 1.263480 0.575411 0.748526 0.134 Uiso 1 1 calc R U . . .
H39B H 1.245270 0.644280 0.778060 0.134 Uiso 1 1 calc R U . . .
H39C H 1.180568 0.563869 0.805303 0.134 Uiso 1 1 calc R U . . .
C47 C 0.2879(11) 0.0028(9) 0.8406(6) 0.1068(18) Uani 1 1 d . U . . .
H47 H 0.208757 0.004623 0.840760 0.128 Uiso 1 1 calc R U . . .
C23 C 0.5631(12) 0.3307(9) 0.9345(6) 0.1011(16) Uani 1 1 d . U . . .
H23A H 0.627698 0.349231 0.945868 0.121 Uiso 1 1 calc R U . . .
H23B H 0.544188 0.278574 0.962166 0.121 Uiso 1 1 calc R U . . .
C48 C 0.3385(12) -0.0511(10) 0.8850(6) 0.1133(17) Uani 1 1 d . U . . .
C49 C 0.4539(11) -0.0519(9) 0.8816(6) 0.1083(18) Uani 1 1 d . U . . .
H49 H 0.489378 -0.086621 0.912199 0.130 Uiso 1 1 calc R U . . .
C82 C 0.0790(12) 0.3081(10) 0.8883(6) 0.1056(17) Uani 1 1 d . U . . .
H82 H 0.094468 0.366098 0.872711 0.127 Uiso 1 1 calc R U . . .
C98 C -0.0628(11) 0.0219(9) 0.6886(6) 0.0991(17) Uani 1 1 d D U . . .
H98A H -0.104146 0.073493 0.671245 0.119 Uiso 1 1 calc R U . . .
H98B H -0.114010 -0.020856 0.693962 0.119 Uiso 1 1 calc R U . . .
C38 C 1.1609(11) 0.7040(8) 0.6849(5) 0.087(2) Uani 1 1 d . U . . .
H38A H 1.216415 0.676307 0.663814 0.131 Uiso 1 1 calc R U . . .
H38B H 1.103834 0.734248 0.661071 0.131 Uiso 1 1 calc R U . . .
H38C H 1.198516 0.740934 0.696964 0.131 Uiso 1 1 calc R U . . .
C40 C 1.0231(12) 0.6849(9) 0.7662(5) 0.0934(16) Uani 1 1 d D U . . .
H40A H 0.966609 0.712855 0.740729 0.112 Uiso 1 1 calc R U . . .
H40B H 1.062761 0.727244 0.771992 0.112 Uiso 1 1 calc R U . . .
C44 C 0.8932(13) 0.5788(9) 0.8244(6) 0.103(2) Uani 1 1 d . U . . .
H44A H 0.853690 0.557156 0.861961 0.155 Uiso 1 1 calc R U . . .
H44B H 0.838369 0.597956 0.797445 0.155 Uiso 1 1 calc R U . . .
H44C H 0.944699 0.536691 0.814991 0.155 Uiso 1 1 calc R U . . .
C51 C 0.2679(13) -0.0974(11) 0.9382(7) 0.1257(19) Uani 1 1 d . U . . .
C24 C 0.4606(14) 0.3927(10) 0.9342(6) 0.1117(17) Uani 1 1 d . U . . .
H24 H 0.398089 0.376517 0.919169 0.134 Uiso 1 1 calc R U . . .
C87 C -0.0144(12) 0.2959(9) 0.8569(6) 0.107(2) Uani 1 1 d . U . . .
H87A H -0.080520 0.332431 0.862560 0.129 Uiso 1 1 calc R U . . .
H87B H 0.012717 0.312578 0.816490 0.129 Uiso 1 1 calc R U . . .
C41 C 0.9560(13) 0.6442(10) 0.8228(6) 0.1004(18) Uani 1 1 d D U . . .
C88 C -0.0507(12) 0.2168(9) 0.8721(6) 0.110(3) Uani 1 1 d . U . . .
H88A H -0.109721 0.216144 0.849652 0.166 Uiso 1 1 calc R U . . .
H88B H 0.013051 0.179963 0.865497 0.166 Uiso 1 1 calc R U . . .
H88C H -0.080498 0.199881 0.911721 0.166 Uiso 1 1 calc R U . . .
C96 C 0.0818(11) -0.0804(8) 0.6590(6) 0.098(2) Uani 1 1 d . U . . .
H96A H 0.018392 -0.114440 0.668219 0.146 Uiso 1 1 calc R U . . .
H96B H 0.129682 -0.087836 0.626175 0.146 Uiso 1 1 calc R U . . .
H96C H 0.125859 -0.095233 0.690666 0.146 Uiso 1 1 calc R U . . .
C97 C -0.0201(11) 0.0189(8) 0.5924(6) 0.097(2) Uani 1 1 d . U . . .
H97A H -0.077966 -0.019684 0.601689 0.145 Uiso 1 1 calc R U . . .
H97B H -0.054600 0.073435 0.578451 0.145 Uiso 1 1 calc R U . . .
H97C H 0.037384 0.008126 0.563701 0.145 Uiso 1 1 calc R U . . .
C56 C 0.3384(13) 0.0554(10) 0.9682(7) 0.137(3) Uani 1 1 d . U . . .
H56A H 0.419140 0.040015 0.967679 0.206 Uiso 1 1 calc R U . . .
H56B H 0.318259 0.072062 0.930110 0.206 Uiso 1 1 calc R U . . .
H56C H 0.320178 0.100053 0.983858 0.206 Uiso 1 1 calc R U . . .
C54 C 0.2991(13) -0.0982(10) 0.9906(7) 0.131(2) Uani 1 1 d D U . . .
H54A H 0.381302 -0.110738 0.989985 0.158 Uiso 1 1 calc R U . . .
H54B H 0.262075 -0.142220 1.020403 0.158 Uiso 1 1 calc R U . . .
C102 C 0.0253(12) 0.0955(9) 0.7435(7) 0.111(3) Uani 1 1 d . U . . .
H10A H -0.008734 0.145302 0.719676 0.167 Uiso 1 1 calc R U . . .
H10B H 0.023325 0.099330 0.781154 0.167 Uiso 1 1 calc R U . . .
H10C H 0.103551 0.087221 0.728026 0.167 Uiso 1 1 calc R U . . .
C55 C 0.2690(14) -0.0195(11) 1.0059(7) 0.135(2) Uani 1 1 d D U . . .
C25 C 0.4287(14) 0.3752(10) 1.0020(6) 0.119(2) Uani 1 1 d . U . . .
H25G H 0.497514 0.377833 1.018068 0.143 Uiso 1 1 calc R U . . .
H25H H 0.373802 0.418364 1.008504 0.143 Uiso 1 1 calc R U . . .
C83 C 0.0374(13) 0.2922(9) 0.9536(6) 0.1124(19) Uani 1 1 d . U . . .
H83A H 0.022894 0.234667 0.969623 0.135 Uiso 1 1 calc R U . . .
H83B H 0.101618 0.300442 0.970871 0.135 Uiso 1 1 calc R U . . .
C29 C 0.4829(14) 0.4686(10) 0.9044(6) 0.115(2) Uani 1 1 d . U . . .
H29A H 0.522234 0.467532 0.867589 0.138 Uiso 1 1 calc R U . . .
H29B H 0.536726 0.485970 0.923324 0.138 Uiso 1 1 calc R U . . .
C57 C 0.3143(13) -0.0447(11) 1.0636(6) 0.138(3) Uani 1 1 d . U . . .
H57A H 0.395707 -0.057359 1.058711 0.207 Uiso 1 1 calc R U . . .
H57B H 0.298153 -0.000603 1.079755 0.207 Uiso 1 1 calc R U . . .
H57C H 0.277478 -0.092135 1.088503 0.207 Uiso 1 1 calc R U . . .
C100 C 0.0093(12) -0.0511(9) 0.7816(7) 0.114(3) Uani 1 1 d . U . . .
H10D H 0.017040 -0.043599 0.817336 0.171 Uiso 1 1 calc R U . . .
H10E H -0.037522 -0.096014 0.788101 0.171 Uiso 1 1 calc R U . . .
H10F H 0.083761 -0.062789 0.763322 0.171 Uiso 1 1 calc R U . . .
C101 C -0.1632(12) 0.0353(9) 0.7749(7) 0.114(3) Uani 1 1 d . U . . .
H10G H -0.200715 0.084098 0.751805 0.171 Uiso 1 1 calc R U . . .
H10H H -0.206736 -0.010689 0.779889 0.171 Uiso 1 1 calc R U . . .
H10I H -0.157878 0.041235 0.811444 0.171 Uiso 1 1 calc R U . . .
C52 C 0.3039(13) -0.1934(10) 0.9333(7) 0.134(3) Uani 1 1 d . U . . .
H52A H 0.284217 -0.196160 0.897966 0.201 Uiso 1 1 calc R U . . .
H52B H 0.384962 -0.205822 0.934556 0.201 Uiso 1 1 calc R U . . .
H52C H 0.262811 -0.232384 0.964435 0.201 Uiso 1 1 calc R U . . .
C53 C 0.1476(12) -0.1117(11) 0.9232(7) 0.135(3) Uani 1 1 d . U . . .
H53A H 0.153846 -0.107100 0.883501 0.202 Uiso 1 1 calc R U . . .
H53B H 0.125439 -0.165278 0.945657 0.202 Uiso 1 1 calc R U . . .
H53C H 0.090833 -0.071228 0.931210 0.202 Uiso 1 1 calc R U . . .
C42 C 1.0320(13) 0.6349(10) 0.8704(6) 0.109(3) Uani 1 1 d . U . . .
H42A H 1.068789 0.684665 0.862965 0.163 Uiso 1 1 calc R U . . .
H42B H 0.985012 0.623543 0.906472 0.163 Uiso 1 1 calc R U . . .
H42C H 1.089300 0.590553 0.871143 0.163 Uiso 1 1 calc R U . . .
C30 C 0.3850(14) 0.5342(10) 0.8936(6) 0.125(3) Uani 1 1 d . U . . .
H30A H 0.414823 0.585760 0.871453 0.188 Uiso 1 1 calc R U . . .
H30B H 0.331795 0.519966 0.873300 0.188 Uiso 1 1 calc R U . . .
H30C H 0.346369 0.538508 0.929348 0.188 Uiso 1 1 calc R U . . .
C58 C 0.1504(13) 0.0004(11) 1.0078(7) 0.144(3) Uani 1 1 d . U . . .
H58A H 0.132467 0.050231 1.017541 0.216 Uiso 1 1 calc R U . . .
H58B H 0.126760 0.007566 0.971257 0.216 Uiso 1 1 calc R U . . .
H58C H 0.110660 -0.043009 1.035998 0.216 Uiso 1 1 calc R U . . .
C43 C 0.8544(13) 0.7199(9) 0.8246(6) 0.113(3) Uani 1 1 d . U . . .
H43A H 0.889804 0.767777 0.823645 0.170 Uiso 1 1 calc R U . . .
H43B H 0.812806 0.732206 0.792312 0.170 Uiso 1 1 calc R U . . .
H43C H 0.802432 0.702909 0.858989 0.170 Uiso 1 1 calc R U . . .
C84 C -0.0647(14) 0.3393(10) 0.9734(7) 0.118(2) Uani 1 1 d . U . . .
H84A H -0.127843 0.335892 0.953595 0.142 Uiso 1 1 calc R U . . .
H84B H -0.085941 0.312200 1.013559 0.142 Uiso 1 1 calc R U . . .
C86 C -0.1676(14) 0.4564(10) 0.9826(7) 0.127(3) Uani 1 1 d . U . . .
H86A H -0.153065 0.512286 0.976500 0.191 Uiso 1 1 calc R U . . .
H86B H -0.223731 0.454557 0.958896 0.191 Uiso 1 1 calc R U . . .
H86C H -0.195917 0.431711 1.021795 0.191 Uiso 1 1 calc R U . . .
C85 C -0.0563(14) 0.4095(11) 0.9674(7) 0.121(2) Uani 1 1 d . U . . .
H85A H -0.027482 0.436069 0.928011 0.146 Uiso 1 1 calc R U . . .
H85B H 0.000273 0.413271 0.990780 0.146 Uiso 1 1 calc R U . . .
C104 C 0.4892(11) 0.6448(8) 0.6809(6) 0.0796(14) Uani 1 1 d . U . . .
H104 H 0.426923 0.623069 0.673322 0.096 Uiso 0.491(5) 1 calc R U P A 1
H10J H 0.457394 0.638241 0.650819 0.096 Uiso 0.509(5) 1 calc R U P A 2
C103 C 0.5702(11) 0.5956(8) 0.7034(6) 0.0797(13) Uani 1 1 d . U . . .
C15A C 0.489(2) 0.7148(17) 0.6696(13) 0.0804(15) Uani 0.491(5) 1 d . U P A 1
H15A H 0.427958 0.743213 0.650402 0.097 Uiso 0.491(5) 1 calc R U P A 1
C16A C 0.561(2) 0.7634(16) 0.6787(12) 0.0815(15) Uani 0.491(5) 1 d . U P A 1
C17A C 0.658(2) 0.7134(16) 0.7030(11) 0.0811(16) Uani 0.491(5) 1 d . U P A 1
H17A H 0.713405 0.737821 0.714044 0.097 Uiso 0.491(5) 1 calc R U P A 1
C18A C 0.671(2) 0.6369(16) 0.7097(11) 0.0801(15) Uani 0.491(5) 1 d . U P A 1
H18A H 0.740104 0.607351 0.718201 0.096 Uiso 0.491(5) 1 calc R U P A 1
C19A C 0.545(2) 0.8539(16) 0.6619(12) 0.0839(15) Uani 0.491(5) 1 d . U P A 1
C20A C 0.430(2) 0.8690(16) 0.7082(12) 0.084(2) Uani 0.491(5) 1 d . U P A 1
H20A H 0.443491 0.837036 0.746205 0.125 Uiso 0.491(5) 1 calc R U P A 1
H20B H 0.419990 0.925905 0.705614 0.125 Uiso 0.491(5) 1 calc R U P A 1
H20C H 0.362680 0.852499 0.698812 0.125 Uiso 0.491(5) 1 calc R U P A 1
C21A C 0.620(3) 0.887(2) 0.6912(12) 0.0842(18) Uani 0.491(5) 1 d . U P A 1
H21A H 0.628022 0.849048 0.728334 0.126 Uiso 0.491(5) 1 calc R U P A 1
H21B H 0.694232 0.894532 0.669306 0.126 Uiso 0.491(5) 1 calc R U P A 1
H21C H 0.586292 0.938508 0.694877 0.126 Uiso 0.491(5) 1 calc R U P A 1
C22A C 0.524(2) 0.9000(16) 0.6082(10) 0.0864(19) Uani 0.491(5) 1 d D U P A 1
H22A H 0.521090 0.957310 0.605925 0.104 Uiso 0.491(5) 1 calc R U P A 1
H22B H 0.448116 0.889247 0.602615 0.104 Uiso 0.491(5) 1 calc R U P A 1
C23A C 0.6069(18) 0.8870(16) 0.5606(10) 0.089(2) Uani 0.491(5) 1 d D U P A 1
C24A C 0.596(2) 0.8130(15) 0.5444(12) 0.088(3) Uani 0.491(5) 1 d . U P A 1
H24A H 0.653212 0.810515 0.513389 0.132 Uiso 0.491(5) 1 calc R U P A 1
H24B H 0.605428 0.765088 0.576403 0.132 Uiso 0.491(5) 1 calc R U P A 1
H24C H 0.520841 0.815471 0.532932 0.132 Uiso 0.491(5) 1 calc R U P A 1
C25A C 0.738(2) 0.9060(17) 0.5312(12) 0.093(3) Uani 0.491(5) 1 d D U P A 1
H25A H 0.759316 0.953853 0.538103 0.140 Uiso 0.491(5) 1 calc R U P A 1
H25B H 0.789704 0.860136 0.547426 0.140 Uiso 0.491(5) 1 calc R U P A 1
H25C H 0.742924 0.915350 0.490969 0.140 Uiso 0.491(5) 1 calc R U P A 1
C26A C 0.572(2) 0.9515(15) 0.5009(11) 0.091(3) Uani 0.491(5) 1 d D U P A 1
H26A H 0.573357 1.006444 0.501951 0.137 Uiso 0.491(5) 1 calc R U P A 1
H26B H 0.625120 0.943508 0.469826 0.137 Uiso 0.491(5) 1 calc R U P A 1
H26C H 0.495720 0.942616 0.495730 0.137 Uiso 0.491(5) 1 calc R U P A 1
C15B C 0.446(2) 0.7146(16) 0.7051(12) 0.0803(15) Uani 0.509(5) 1 d . U P A 2
H15B H 0.395970 0.756858 0.686880 0.096 Uiso 0.509(5) 1 calc R U P A 2
C16B C 0.486(2) 0.7133(15) 0.7563(11) 0.0803(15) Uani 0.509(5) 1 d . U P A 2
C17B C 0.560(2) 0.6485(15) 0.7814(11) 0.0795(16) Uani 0.509(5) 1 d . U P A 2
H17B H 0.587349 0.647568 0.814609 0.095 Uiso 0.509(5) 1 calc R U P A 2
C18B C 0.593(2) 0.5871(16) 0.7597(11) 0.0796(15) Uani 0.509(5) 1 d . U P A 2
H18B H 0.629698 0.539323 0.781096 0.096 Uiso 0.509(5) 1 calc R U P A 2
C19B C 0.458(2) 0.7857(15) 0.7761(11) 0.0819(16) Uani 0.509(5) 1 d . U P A 2
C20B C 0.328(2) 0.8073(15) 0.7798(11) 0.083(3) Uani 0.509(5) 1 d . U P A 2
H20D H 0.310247 0.854479 0.792717 0.124 Uiso 0.509(5) 1 calc R U P A 2
H20E H 0.303586 0.818948 0.742847 0.124 Uiso 0.509(5) 1 calc R U P A 2
H20F H 0.288997 0.761888 0.806058 0.124 Uiso 0.509(5) 1 calc R U P A 2
C21B C 0.492(2) 0.7682(15) 0.8337(11) 0.082(3) Uani 0.509(5) 1 d . U P A 2
H21D H 0.473849 0.815750 0.846219 0.124 Uiso 0.509(5) 1 calc R U P A 2
H21E H 0.451747 0.723284 0.859670 0.124 Uiso 0.509(5) 1 calc R U P A 2
H21F H 0.573459 0.754143 0.832741 0.124 Uiso 0.509(5) 1 calc R U P A 2
C22B C 0.509(2) 0.8599(16) 0.7318(12) 0.0835(16) Uani 0.509(5) 1 d . U P A 2
H22C H 0.477551 0.864388 0.697014 0.100 Uiso 0.509(5) 1 calc R U P A 2
H22D H 0.475052 0.906632 0.743507 0.100 Uiso 0.509(5) 1 calc R U P A 2
C23B C 0.625(3) 0.8731(19) 0.7156(12) 0.0844(17) Uani 0.509(5) 1 d . U P A 2
C24B C 0.682(2) 0.8155(15) 0.6793(11) 0.0834(18) Uani 0.509(5) 1 d . U P A 2
H24D H 0.668521 0.759539 0.700566 0.125 Uiso 0.509(5) 1 calc R U P A 2
H24E H 0.647608 0.830063 0.644413 0.125 Uiso 0.509(5) 1 calc R U P A 2
H24F H 0.762587 0.821828 0.670759 0.125 Uiso 0.509(5) 1 calc R U P A 2
C25B C 0.707(2) 0.8533(16) 0.7627(11) 0.088(3) Uani 0.509(5) 1 d . U P A 2
H25D H 0.703966 0.796661 0.784933 0.132 Uiso 0.509(5) 1 calc R U P A 2
H25E H 0.783757 0.864066 0.745304 0.132 Uiso 0.509(5) 1 calc R U P A 2
H25F H 0.682355 0.886952 0.787000 0.132 Uiso 0.509(5) 1 calc R U P A 2
C26B C 0.639(2) 0.9537(16) 0.6889(11) 0.087(2) Uani 0.509(5) 1 d . U P A 2
H26D H 0.719487 0.961868 0.678057 0.130 Uiso 0.509(5) 1 calc R U P A 2
H26E H 0.599957 0.971602 0.655545 0.130 Uiso 0.509(5) 1 calc R U P A 2
H26F H 0.607995 0.984691 0.714175 0.130 Uiso 0.509(5) 1 calc R U P A 2
C26 C 0.3780(15) 0.2918(11) 1.0340(7) 0.126(2) Uani 1 1 d . U . . .
H26G H 0.441401 0.251864 1.031125 0.151 Uiso 1 1 calc R U . . .
H26H H 0.366602 0.290382 1.073574 0.151 Uiso 1 1 calc R U . . .
C27 C 0.2848(15) 0.2568(11) 1.0280(7) 0.131(2) Uani 1 1 d . U . . .
H27A H 0.301332 0.245765 0.991766 0.157 Uiso 1 1 calc R U . . .
H27B H 0.221943 0.298757 1.023979 0.157 Uiso 1 1 calc R U . . .
C28 C 0.2416(15) 0.1856(11) 1.0676(7) 0.143(3) Uani 1 1 d . U . . .
H28A H 0.281086 0.138379 1.059211 0.215 Uiso 1 1 calc R U . . .
H28B H 0.161007 0.185651 1.065593 0.215 Uiso 1 1 calc R U . . .
H28C H 0.253053 0.184027 1.105273 0.215 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
S3 S4 2.093(5) . ?
S3 O8 1.390(7) . ?
S3 O7 1.454(7) . ?
S3 C71 1.728(12) . ?
S4 C73 1.748(12) . ?
S1 S2 2.111(5) . ?
S1 O2 1.454(8) . ?
S1 O1 1.397(9) . ?
S1 C13 1.777(13) . ?
S2 C15 1.752(12) . ?
O11 C59 1.342(14) . ?
O11 C89 1.393(13) . ?
O5 C1 1.402(14) . ?
O5 C31 1.419(14) . ?
O6 C8 1.357(15) . ?
O6 C45 1.391(14) . ?
O9 C62 1.230(14) . ?
O10 C63 1.215(15) . ?
O4 C5 1.215(15) . ?
C18 C19 1.454(16) . ?
C18 C20 1.434(16) . ?
C18 C17 1.430(15) . ?
N1 C5 1.327(17) . ?
N1 C4 1.364(17) . ?
N1 C23 1.475(16) . ?
N2 C63 1.371(16) . ?
N2 C62 1.356(16) . ?
N2 C81 1.504(16) . ?
C76 C78 1.451(15) . ?
C76 C77 1.468(16) . ?
C76 C75 1.350(15) . ?
C14 C20 1.445(16) . ?
C14 C15 1.368(15) . ?
C14 C13 1.340(15) . ?
O12 C66 1.406(14) . ?
O12 C103 1.416(15) . ?
O3 C4 1.225(15) . ?
C19 C21 1.463(16) . ?
C19 C1 1.348(16) . ?
C20 C10 1.427(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.356(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.352(15) . ?
C78 C68 1.401(16) . ?
C78 C72 1.428(16) . ?
C61 C80 1.458(16) . ?
C61 C60 1.337(16) . ?
C61 C62 1.502(18) . ?
C10 C9 1.468(16) . ?
C10 C11 1.346(15) . ?
C68 C67 1.459(16) . ?
C68 C69 1.401(14) . ?
C72 C71 1.361(15) . ?
C72 C73 1.426(16) . ?
C67 C79 1.455(16) . ?
C67 C66 1.360(16) . ?
C21 C22 1.371(17) . ?
C21 C9 1.460(17) . ?
C79 C80 1.437(17) . ?
C79 C77 1.412(17) . ?
C80 C64 1.381(17) . ?
C8 C9 1.407(16) . ?
C8 C7 1.410(17) . ?
C22 C6 1.439(17) . ?
C22 C3 1.371(17) . ?
C60 H60 0.9500 . ?
C60 C59 1.407(17) . ?
C1 C2 1.430(16) . ?
C59 C77 1.421(15) . ?
C13 C12 1.382(15) . ?
C5 C6 1.537(19) . ?
C6 C7 1.330(17) . ?
C71 C70 1.368(15) . ?
C73 C74 1.375(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.430(15) . ?
C89 C90 1.391(15) . ?
C89 C94 1.377(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(15) . ?
C34 C33 1.419(16) . ?
C34 C35 1.383(17) . ?
C34 C37 1.483(18) . ?
C75 H75 0.9500 . ?
C75 C74 1.415(15) . ?
C64 C65 1.369(15) . ?
C64 C63 1.494(18) . ?
C3 C2 1.267(16) . ?
C3 C4 1.542(18) . ?
C12 H12 0.9500 . ?
C31 C36 1.261(15) . ?
C31 C32 1.414(17) . ?
C36 H36 0.9500 . ?
C36 C35 1.429(16) . ?
C7 H7 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.373(16) . ?
C35 H35 0.9500 . ?
C70 H70 0.9500 . ?
C66 C65 1.389(17) . ?
C90 H90 0.9500 . ?
C90 C91 1.384(15) . ?
C65 H65 0.9500 . ?
C32 H32 0.9500 . ?
C2 H2 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.349(15) . ?
C93 C92 1.370(16) . ?
C94 H94 0.9500 . ?
C74 H74 0.9500 . ?
C37 C39 1.609(17) . ?
C37 C38 1.498(17) . ?
C37 C40 1.458(18) . ?
C91 H91 0.9500 . ?
C91 C92 1.424(16) . ?
C92 C95 1.447(17) . ?
C45 C46 1.374(17) . ?
C45 C50 1.426(17) . ?
C95 C98 1.524(19) . ?
C95 C96 1.584(17) . ?
C95 C97 1.576(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.514(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(17) . ?
C99 C98 1.513(18) . ?
C99 C102 1.600(19) . ?
C99 C100 1.457(18) . ?
C99 C101 1.550(19) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.395(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.555(19) . ?
C48 C49 1.380(18) . ?
C48 C51 1.529(19) . ?
C49 H49 0.9500 . ?
C82 H82 1.0000 . ?
C82 C87 1.544(19) . ?
C82 C83 1.61(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.540(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C41 1.435(19) . ?
C51 C54 1.43(2) . ?
C51 C52 1.74(3) . ?
C51 C53 1.62(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.65(2) . ?
C24 C29 1.35(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.425(18) . ?
C41 C42 1.583(19) . ?
C41 C43 1.71(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.60(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.549(16) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C55 C57 1.56(2) . ?
C55 C58 1.43(2) . ?
C25 H25G 0.9900 . ?
C25 H25H 0.9900 . ?
C25 C26 1.58(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.52(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.547(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.211(19) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.56(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C104 H104 0.9500 . ?
C104 H10J 0.9500 . ?
C104 C103 1.302(16) . ?
C104 C15A 1.17(3) . ?
C104 C15B 1.55(3) . ?
C103 C18A 1.53(3) . ?
C103 C18B 1.46(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.37(3) . ?
C16A C17A 1.48(3) . ?
C16A C19A 1.51(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.30(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.73(4) . ?
C19A C21A 1.52(4) . ?
C19A C22A 1.40(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.52(2) . ?
C23A C24A 1.51(3) . ?
C23A C25A 1.67(3) . ?
C23A C26A 1.66(3) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.45(3) . ?
C16B C17B 1.41(3) . ?
C16B C19B 1.51(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.36(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.57(3) . ?
C19B C21B 1.51(3) . ?
C19B C22B 1.55(3) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.43(4) . ?
C23B C24B 1.62(4) . ?
C23B C25B 1.59(4) . ?
C23B C26B 1.38(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C26 H26G 0.9900 . ?
C26 H26H 0.9900 . ?
C26 C27 1.39(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.43(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O8 S3 S4 110.6(4) . . ?
O8 S3 O7 116.4(5) . . ?
O8 S3 C71 112.6(5) . . ?
O7 S3 S4 110.5(4) . . ?
O7 S3 C71 109.6(5) . . ?
C71 S3 S4 95.2(4) . . ?
C73 S4 S3 94.4(5) . . ?
O2 S1 S2 108.0(4) . . ?
O2 S1 C13 110.8(6) . . ?
O1 S1 S2 109.2(4) . . ?
O1 S1 O2 119.5(6) . . ?
O1 S1 C13 111.4(6) . . ?
C13 S1 S2 95.2(4) . . ?
C15 S2 S1 93.0(4) . . ?
C59 O11 C89 117.1(10) . . ?
C1 O5 C31 118.5(9) . . ?
C8 O6 C45 116.5(11) . . ?
C20 C18 C19 120.5(10) . . ?
C17 C18 C19 124.3(11) . . ?
C17 C18 C20 115.2(11) . . ?
C5 N1 C4 124.5(13) . . ?
C5 N1 C23 115.5(12) . . ?
C4 N1 C23 119.9(13) . . ?
C63 N2 C81 117.4(13) . . ?
C62 N2 C63 125.7(13) . . ?
C62 N2 C81 116.8(12) . . ?
C78 C76 C77 116.6(11) . . ?
C75 C76 C78 117.8(11) . . ?
C75 C76 C77 125.5(11) . . ?
C15 C14 C20 121.2(11) . . ?
C13 C14 C20 117.2(11) . . ?
C13 C14 C15 121.5(12) . . ?
C66 O12 C103 120.3(10) . . ?
C18 C19 C21 118.3(12) . . ?
C1 C19 C18 124.7(11) . . ?
C1 C19 C21 117.0(11) . . ?
C18 C20 C14 118.7(10) . . ?
C10 C20 C18 121.7(11) . . ?
C10 C20 C14 119.5(11) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 C18 123.2(12) . . ?
C16 C17 H17 118.4 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(11) . . ?
C15 C16 H16 119.2 . . ?
C68 C78 C76 123.3(11) . . ?
C68 C78 C72 118.3(11) . . ?
C72 C78 C76 118.3(12) . . ?
C80 C61 C62 118.9(13) . . ?
C60 C61 C80 119.0(12) . . ?
C60 C61 C62 122.1(12) . . ?
C20 C10 C9 118.9(11) . . ?
C11 C10 C20 117.1(11) . . ?
C11 C10 C9 123.9(11) . . ?
C78 C68 C67 119.4(11) . . ?
C69 C68 C78 118.9(11) . . ?
C69 C68 C67 121.7(12) . . ?
C14 C15 S2 116.4(10) . . ?
C16 C15 S2 123.8(9) . . ?
C16 C15 C14 119.7(11) . . ?
C71 C72 C78 122.0(12) . . ?
C71 C72 C73 117.4(11) . . ?
C73 C72 C78 120.6(11) . . ?
C79 C67 C68 117.8(12) . . ?
C66 C67 C68 125.8(12) . . ?
C66 C67 C79 116.4(12) . . ?
C22 C21 C19 118.0(12) . . ?
C22 C21 C9 121.5(11) . . ?
C9 C21 C19 120.5(11) . . ?
C80 C79 C67 116.9(12) . . ?
C77 C79 C67 122.1(12) . . ?
C77 C79 C80 121.1(11) . . ?
C79 C80 C61 118.3(12) . . ?
C64 C80 C61 118.6(12) . . ?
C64 C80 C79 123.1(12) . . ?
O6 C8 C9 116.8(12) . . ?
O6 C8 C7 121.3(11) . . ?
C9 C8 C7 121.6(14) . . ?
C21 C22 C6 119.0(13) . . ?
C3 C22 C21 121.8(12) . . ?
C3 C22 C6 119.1(13) . . ?
C61 C60 H60 118.2 . . ?
C61 C60 C59 123.5(12) . . ?
C59 C60 H60 118.2 . . ?
C21 C9 C10 119.1(11) . . ?
C8 C9 C10 125.3(13) . . ?
C8 C9 C21 115.6(12) . . ?
O5 C1 C2 119.4(12) . . ?
C19 C1 O5 119.9(11) . . ?
C19 C1 C2 120.6(12) . . ?
O11 C59 C60 120.8(11) . . ?
O11 C59 C77 119.2(12) . . ?
C60 C59 C77 120.0(13) . . ?
C79 C77 C76 119.7(11) . . ?
C79 C77 C59 118.0(12) . . ?
C59 C77 C76 122.2(12) . . ?
C14 C13 S1 113.8(9) . . ?
C14 C13 C12 125.2(12) . . ?
C12 C13 S1 120.8(10) . . ?
O4 C5 N1 123.2(14) . . ?
O4 C5 C6 118.3(14) . . ?
N1 C5 C6 118.6(12) . . ?
C22 C6 C5 119.2(14) . . ?
C7 C6 C22 121.0(13) . . ?
C7 C6 C5 119.8(12) . . ?
C72 C71 S3 117.4(10) . . ?
C72 C71 C70 120.5(11) . . ?
C70 C71 S3 122.0(9) . . ?
C72 C73 S4 115.6(9) . . ?
C74 C73 S4 124.7(10) . . ?
C74 C73 C72 119.8(11) . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(12) . . ?
C70 C69 H69 119.5 . . ?
C90 C89 O11 119.0(10) . . ?
C94 C89 O11 123.0(10) . . ?
C94 C89 C90 118.0(12) . . ?
C10 C11 H11 117.3 . . ?
C10 C11 C12 125.3(12) . . ?
C12 C11 H11 117.3 . . ?
C33 C34 C37 118.3(13) . . ?
C35 C34 C33 114.0(13) . . ?
C35 C34 C37 127.7(12) . . ?
C76 C75 H75 117.7 . . ?
C76 C75 C74 124.7(12) . . ?
C74 C75 H75 117.7 . . ?
C80 C64 C63 121.8(13) . . ?
C65 C64 C80 118.5(12) . . ?
C65 C64 C63 119.6(13) . . ?
C22 C3 C4 119.9(12) . . ?
C2 C3 C22 120.7(13) . . ?
C2 C3 C4 119.2(14) . . ?
C13 C12 C11 115.4(12) . . ?
C13 C12 H12 122.3 . . ?
C11 C12 H12 122.3 . . ?
C36 C31 O5 119.4(13) . . ?
C36 C31 C32 123.9(14) . . ?
C32 C31 O5 116.7(11) . . ?
C31 C36 H36 120.8 . . ?
C31 C36 C35 118.5(14) . . ?
C35 C36 H36 120.8 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(13) . . ?
C6 C7 H7 119.7 . . ?
C34 C33 H33 118.5 . . ?
C32 C33 C34 123.1(13) . . ?
C32 C33 H33 118.5 . . ?
C34 C35 C36 123.4(13) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C71 C70 C69 119.1(11) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C67 C66 O12 120.1(11) . . ?
C67 C66 C65 125.5(13) . . ?
C65 C66 O12 113.8(12) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6(12) . . ?
C91 C90 H90 119.7 . . ?
C64 C65 C66 119.4(13) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
O10 C63 N2 123.1(13) . . ?
O10 C63 C64 120.1(13) . . ?
N2 C63 C64 116.7(14) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 C31 117.1(12) . . ?
C33 C32 H32 121.5 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(14) . . ?
C3 C2 H2 119.1 . . ?
C94 C93 H93 117.6 . . ?
C94 C93 C92 124.8(12) . . ?
C92 C93 H93 117.6 . . ?
C89 C94 H94 119.8 . . ?
C93 C94 C89 120.4(12) . . ?
C93 C94 H94 119.8 . . ?
O9 C62 N2 123.9(13) . . ?
O9 C62 C61 118.2(14) . . ?
N2 C62 C61 117.9(13) . . ?
C73 C74 C75 118.6(12) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 H74 120.7 . . ?
C34 C37 C39 109.3(11) . . ?
C34 C37 C38 109.4(11) . . ?
C38 C37 C39 102.9(11) . . ?
C40 C37 C34 114.6(12) . . ?
C40 C37 C39 110.5(11) . . ?
C40 C37 C38 109.5(12) . . ?
C90 C91 H91 119.4 . . ?
C90 C91 C92 121.2(12) . . ?
C92 C91 H91 119.4 . . ?
C93 C92 C91 114.5(12) . . ?
C93 C92 C95 122.7(12) . . ?
C91 C92 C95 122.7(11) . . ?
N1 C4 C3 118.4(14) . . ?
O3 C4 N1 121.9(13) . . ?
O3 C4 C3 119.4(12) . . ?
O6 C45 C50 120.3(11) . . ?
C46 C45 O6 120.2(11) . . ?
C46 C45 C50 119.5(12) . . ?
C92 C95 C98 116.2(13) . . ?
C92 C95 C96 115.4(11) . . ?
C92 C95 C97 108.9(11) . . ?
C98 C95 C96 111.8(12) . . ?
C98 C95 C97 104.1(11) . . ?
C97 C95 C96 98.2(11) . . ?
N2 C81 H81A 109.5 . . ?
N2 C81 H81B 109.5 . . ?
N2 C81 C82 110.8(10) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(12) . . ?
C47 C46 H46 119.4 . . ?
C98 C99 C102 112.1(12) . . ?
C98 C99 C101 104.1(12) . . ?
C100 C99 C98 117.5(14) . . ?
C100 C99 C102 108.0(12) . . ?
C100 C99 C101 107.8(13) . . ?
C101 C99 C102 106.7(13) . . ?
C45 C50 H50 121.6 . . ?
C49 C50 C45 116.8(12) . . ?
C49 C50 H50 121.6 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(13) . . ?
C48 C47 H47 119.5 . . ?
N1 C23 H23A 109.4 . . ?
N1 C23 H23B 109.4 . . ?
N1 C23 C24 111.4(11) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C47 C48 C51 121.1(13) . . ?
C49 C48 C47 116.6(12) . . ?
C49 C48 C51 121.7(12) . . ?
C50 C49 H49 117.6 . . ?
C48 C49 C50 124.7(13) . . ?
C48 C49 H49 117.6 . . ?
C81 C82 H82 106.4 . . ?
C81 C82 C87 113.1(14) . . ?
C81 C82 C83 112.3(11) . . ?
C87 C82 H82 106.4 . . ?
C87 C82 C83 111.8(12) . . ?
C83 C82 H82 106.4 . . ?
C95 C98 H98A 107.2 . . ?
C95 C98 H98B 107.2 . . ?
C99 C98 C95 120.6(12) . . ?
C99 C98 H98A 107.2 . . ?
C99 C98 H98B 107.2 . . ?
H98A C98 H98B 106.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 106.1 . . ?
C37 C40 H40B 106.1 . . ?
C37 C40 C41 125.1(13) . . ?
H40A C40 H40B 106.3 . . ?
C41 C40 H40A 106.1 . . ?
C41 C40 H40B 106.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C48 C51 C52 97.9(14) . . ?
C48 C51 C53 109.4(13) . . ?
C54 C51 C48 117.8(15) . . ?
C54 C51 C52 106.1(13) . . ?
C54 C51 C53 129.5(14) . . ?
C53 C51 C52 83.3(13) . . ?
C23 C24 H24 109.0 . . ?
C23 C24 C25 99.1(11) . . ?
C25 C24 H24 109.0 . . ?
C29 C24 C23 114.1(14) . . ?
C29 C24 H24 109.0 . . ?
C29 C24 C25 116.1(15) . . ?
C82 C87 H87A 108.2 . . ?
C82 C87 H87B 108.2 . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 C82 116.5(13) . . ?
C88 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
C40 C41 C42 108.3(12) . . ?
C40 C41 C43 99.0(11) . . ?
C44 C41 C40 115.7(13) . . ?
C44 C41 C42 119.9(13) . . ?
C44 C41 C43 103.6(12) . . ?
C42 C41 C43 107.8(12) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C51 C54 H54A 108.4 . . ?
C51 C54 H54B 108.4 . . ?
C51 C54 C55 115.6(15) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C54 C55 C56 115.6(14) . . ?
C54 C55 C57 99.7(14) . . ?
C57 C55 C56 104.9(14) . . ?
C58 C55 C56 111.3(14) . . ?
C58 C55 C54 110.3(18) . . ?
C58 C55 C57 114.4(15) . . ?
C24 C25 H25G 108.6 . . ?
C24 C25 H25H 108.6 . . ?
H25G C25 H25H 107.5 . . ?
C26 C25 C24 114.8(14) . . ?
C26 C25 H25G 108.6 . . ?
C26 C25 H25H 108.6 . . ?
C82 C83 H83A 107.0 . . ?
C82 C83 H83B 107.0 . . ?
H83A C83 H83B 106.8 . . ?
C84 C83 C82 121.2(12) . . ?
C84 C83 H83A 107.0 . . ?
C84 C83 H83B 107.0 . . ?
C24 C29 H29A 107.5 . . ?
C24 C29 H29B 107.5 . . ?
C24 C29 C30 119.4(15) . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 H29A 107.5 . . ?
C30 C29 H29B 107.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C83 C84 H84A 107.9 . . ?
C83 C84 H84B 107.9 . . ?
H84A C84 H84B 107.2 . . ?
C85 C84 C83 117.8(16) . . ?
C85 C84 H84A 107.9 . . ?
C85 C84 H84B 107.9 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C84 C85 C86 115.0(16) . . ?
C84 C85 H85A 108.5 . . ?
C84 C85 H85B 108.5 . . ?
C86 C85 H85A 108.5 . . ?
C86 C85 H85B 108.5 . . ?
H85A C85 H85B 107.5 . . ?
C103 C104 H104 118.4 . . ?
C103 C104 H10J 121.2 . . ?
C103 C104 C15B 117.5(16) . . ?
C15A C104 H104 118.4 . . ?
C15A C104 C103 123.3(19) . . ?
C15B C104 H10J 121.2 . . ?
O12 C103 C18A 111.8(14) . . ?
O12 C103 C18B 105.4(14) . . ?
C104 C103 O12 125.4(13) . . ?
C104 C103 C18A 114.2(15) . . ?
C104 C103 C18B 121.1(16) . . ?
C104 C15A H15A 113.8 . . ?
C104 C15A C16A 132(3) . . ?
C16A C15A H15A 113.8 . . ?
C15A C16A C17A 109(2) . . ?
C15A C16A C19A 125(2) . . ?
C17A C16A C19A 126(2) . . ?
C16A C17A H17A 119.2 . . ?
C18A C17A C16A 122(3) . . ?
C18A C17A H17A 119.2 . . ?
C103 C18A H18A 120.9 . . ?
C17A C18A C103 118(2) . . ?
C17A C18A H18A 120.9 . . ?
C16A C19A C20A 102(2) . . ?
C16A C19A C21A 111(2) . . ?
C21A C19A C20A 90(2) . . ?
C22A C19A C16A 122(3) . . ?
C22A C19A C20A 108(2) . . ?
C22A C19A C21A 118(2) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 108.2 . . ?
C19A C22A H22B 108.2 . . ?
C19A C22A C23A 117(2) . . ?
H22A C22A H22B 107.3 . . ?
C23A C22A H22A 108.2 . . ?
C23A C22A H22B 108.2 . . ?
C22A C23A C25A 140(2) . . ?
C22A C23A C26A 109(2) . . ?
C24A C23A C22A 116(2) . . ?
C24A C23A C25A 99(2) . . ?
C24A C23A C26A 95(2) . . ?
C26A C23A C25A 84.0(19) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C104 C15B H15B 121.1 . . ?
C16B C15B C104 118(2) . . ?
C16B C15B H15B 121.1 . . ?
C15B C16B C19B 118(2) . . ?
C17B C16B C15B 118(2) . . ?
C17B C16B C19B 123(2) . . ?
C16B C17B H17B 118.9 . . ?
C18B C17B C16B 122(3) . . ?
C18B C17B H17B 118.9 . . ?
C103 C18B H18B 120.4 . . ?
C17B C18B C103 119(2) . . ?
C17B C18B H18B 120.4 . . ?
C16B C19B C20B 110(2) . . ?
C16B C19B C21B 110(2) . . ?
C16B C19B C22B 110(2) . . ?
C21B C19B C20B 108(2) . . ?
C21B C19B C22B 115(2) . . ?
C22B C19B C20B 104(2) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22C 105.6 . . ?
C19B C22B H22D 105.6 . . ?
H22C C22B H22D 106.1 . . ?
C23B C22B C19B 127(2) . . ?
C23B C22B H22C 105.6 . . ?
C23B C22B H22D 105.6 . . ?
C22B C23B C24B 110(3) . . ?
C22B C23B C25B 119(3) . . ?
C25B C23B C24B 102(2) . . ?
C26B C23B C22B 110(3) . . ?
C26B C23B C24B 114(2) . . ?
C26B C23B C25B 102(3) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C26 H26G 104.1 . . ?
C25 C26 H26H 104.1 . . ?
H26G C26 H26H 105.5 . . ?
C27 C26 C25 132.6(16) . . ?
C27 C26 H26G 104.1 . . ?
C27 C26 H26H 104.1 . . ?
C26 C27 H27A 106.4 . . ?
C26 C27 H27B 106.4 . . ?
C26 C27 C28 123.7(17) . . ?
H27A C27 H27B 106.5 . . ?
C28 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
S3 S4 C73 C72 0.3(9) . . . . ?
S3 S4 C73 C74 -179.0(9) . . . . ?
S3 C71 C70 C69 178.8(8) . . . . ?
S4 S3 C71 C72 2.1(9) . . . . ?
S4 S3 C71 C70 -175.9(9) . . . . ?
S4 C73 C74 C75 176.1(8) . . . . ?
S1 S2 C15 C14 1.5(9) . . . . ?
S1 S2 C15 C16 -176.0(10) . . . . ?
S1 C13 C12 C11 176.9(8) . . . . ?
S2 S1 C13 C14 -1.3(9) . . . . ?
S2 S1 C13 C12 -177.6(9) . . . . ?
O11 C59 C77 C76 6.0(16) . . . . ?
O11 C59 C77 C79 -176.3(10) . . . . ?
O11 C89 C90 C91 -177.3(12) . . . . ?
O11 C89 C94 C93 176.1(12) . . . . ?
O8 S3 C71 C72 117.0(9) . . . . ?
O8 S3 C71 C70 -61.0(10) . . . . ?
O7 S3 C71 C72 -111.8(9) . . . . ?
O7 S3 C71 C70 70.2(10) . . . . ?
O5 C1 C2 C3 -179.1(11) . . . . ?
O5 C31 C36 C35 179.4(10) . . . . ?
O5 C31 C32 C33 180.0(10) . . . . ?
O6 C8 C9 C10 5.2(18) . . . . ?
O6 C8 C9 C21 -175.3(10) . . . . ?
O6 C8 C7 C6 178.5(11) . . . . ?
O6 C45 C46 C47 179.0(15) . . . . ?
O6 C45 C50 C49 177.3(15) . . . . ?
O4 C5 C6 C22 176.4(11) . . . . ?
O4 C5 C6 C7 -6.4(19) . . . . ?
C18 C19 C21 C22 178.8(11) . . . . ?
C18 C19 C21 C9 1.4(17) . . . . ?
C18 C19 C1 O5 -0.7(18) . . . . ?
C18 C19 C1 C2 -176.5(11) . . . . ?
C18 C20 C10 C9 -5.9(17) . . . . ?
C18 C20 C10 C11 171.9(10) . . . . ?
C18 C17 C16 C15 -0.3(18) . . . . ?
N1 C5 C6 C22 -3.0(18) . . . . ?
N1 C5 C6 C7 174.1(12) . . . . ?
N1 C23 C24 C25 167.3(13) . . . . ?
N1 C23 C24 C29 -68.6(19) . . . . ?
N2 C81 C82 C87 71.8(15) . . . . ?
N2 C81 C82 C83 -160.5(13) . . . . ?
C76 C78 C68 C67 -1.5(17) . . . . ?
C76 C78 C68 C69 178.3(10) . . . . ?
C76 C78 C72 C71 -176.3(10) . . . . ?
C76 C78 C72 C73 3.8(16) . . . . ?
C76 C75 C74 C73 1.9(17) . . . . ?
O2 S1 C13 C14 -112.7(9) . . . . ?
O2 S1 C13 C12 71.0(11) . . . . ?
C14 C20 C10 C9 177.6(10) . . . . ?
C14 C20 C10 C11 -4.6(17) . . . . ?
C14 C13 C12 C11 1.1(18) . . . . ?
O12 C66 C65 C64 -171.3(10) . . . . ?
O12 C103 C18A C17A 163(2) . . . . ?
O12 C103 C18B C17B -174(2) . . . . ?
C19 C18 C20 C14 174.2(10) . . . . ?
C19 C18 C20 C10 -2.3(17) . . . . ?
C19 C18 C17 C16 -177.0(11) . . . . ?
C19 C21 C22 C6 -178.0(10) . . . . ?
C19 C21 C22 C3 -1.6(18) . . . . ?
C19 C21 C9 C10 -9.5(17) . . . . ?
C19 C21 C9 C8 170.9(11) . . . . ?
C19 C1 C2 C3 -3(2) . . . . ?
C20 C18 C19 C21 4.6(17) . . . . ?
C20 C18 C19 C1 -174.8(11) . . . . ?
C20 C18 C17 C16 3.6(17) . . . . ?
C20 C14 C15 S2 179.5(9) . . . . ?
C20 C14 C15 C16 -2.8(18) . . . . ?
C20 C14 C13 S1 -179.6(8) . . . . ?
C20 C14 C13 C12 -3.5(18) . . . . ?
C20 C10 C9 C21 11.7(17) . . . . ?
C20 C10 C9 C8 -168.8(11) . . . . ?
C20 C10 C11 C12 2.3(18) . . . . ?
C17 C18 C19 C21 -174.9(10) . . . . ?
C17 C18 C19 C1 5.7(19) . . . . ?
C17 C18 C20 C14 -6.3(16) . . . . ?
C17 C18 C20 C10 177.1(10) . . . . ?
C17 C16 C15 S2 177.3(9) . . . . ?
C17 C16 C15 C14 -0.2(18) . . . . ?
C78 C76 C77 C79 11.1(16) . . . . ?
C78 C76 C77 C59 -171.2(10) . . . . ?
C78 C76 C75 C74 2.3(17) . . . . ?
C78 C68 C67 C79 6.2(16) . . . . ?
C78 C68 C67 C66 -172.6(11) . . . . ?
C78 C68 C69 C70 0.7(16) . . . . ?
C78 C72 C71 S3 177.8(8) . . . . ?
C78 C72 C71 C70 -4.2(17) . . . . ?
C78 C72 C73 S4 -179.0(8) . . . . ?
C78 C72 C73 C74 0.3(16) . . . . ?
C61 C80 C64 C65 176.1(10) . . . . ?
C61 C80 C64 C63 -2.3(18) . . . . ?
C61 C60 C59 O11 177.6(11) . . . . ?
C61 C60 C59 C77 0.5(18) . . . . ?
C10 C11 C12 C13 -0.4(18) . . . . ?
C68 C78 C72 C71 5.6(17) . . . . ?
C68 C78 C72 C73 -174.3(10) . . . . ?
C68 C67 C79 C80 177.2(10) . . . . ?
C68 C67 C79 C77 -2.1(17) . . . . ?
C68 C67 C66 O12 -8.2(19) . . . . ?
C68 C67 C66 C65 -178.4(11) . . . . ?
C68 C69 C70 C71 0.8(16) . . . . ?
C15 C14 C20 C18 6.2(17) . . . . ?
C15 C14 C20 C10 -177.1(11) . . . . ?
C15 C14 C13 S1 2.8(16) . . . . ?
C15 C14 C13 C12 178.8(12) . . . . ?
C72 C78 C68 C67 176.5(10) . . . . ?
C72 C78 C68 C69 -3.8(16) . . . . ?
C72 C71 C70 C69 0.9(16) . . . . ?
C72 C73 C74 C75 -3.2(16) . . . . ?
C67 C68 C69 C70 -179.6(10) . . . . ?
C67 C79 C80 C61 -174.0(10) . . . . ?
C67 C79 C80 C64 3.2(17) . . . . ?
C67 C79 C77 C76 -6.7(17) . . . . ?
C67 C79 C77 C59 175.5(10) . . . . ?
C67 C66 C65 C64 -0.6(19) . . . . ?
O1 S1 C13 C14 111.6(10) . . . . ?
O1 S1 C13 C12 -64.6(11) . . . . ?
C21 C19 C1 O5 179.9(10) . . . . ?
C21 C19 C1 C2 4.1(17) . . . . ?
C21 C22 C6 C5 -178.7(11) . . . . ?
C21 C22 C6 C7 4.2(19) . . . . ?
C21 C22 C3 C2 3(2) . . . . ?
C21 C22 C3 C4 178.4(11) . . . . ?
C79 C67 C66 O12 172.9(9) . . . . ?
C79 C67 C66 C65 2.7(19) . . . . ?
C79 C80 C64 C65 -1.0(18) . . . . ?
C79 C80 C64 C63 -179.4(11) . . . . ?
C80 C61 C60 C59 1.1(18) . . . . ?
C80 C61 C62 O9 -177.0(10) . . . . ?
C80 C61 C62 N2 1.5(17) . . . . ?
C80 C79 C77 C76 174.0(10) . . . . ?
C80 C79 C77 C59 -3.8(17) . . . . ?
C80 C64 C65 C66 -0.4(18) . . . . ?
C80 C64 C63 O10 -175.7(12) . . . . ?
C80 C64 C63 N2 6.7(18) . . . . ?
C8 O6 C45 C46 104.4(17) . . . . ?
C8 O6 C45 C50 -74.8(18) . . . . ?
C22 C21 C9 C10 173.2(11) . . . . ?
C22 C21 C9 C8 -6.3(17) . . . . ?
C22 C6 C7 C8 -0.3(19) . . . . ?
C22 C3 C2 C1 0(2) . . . . ?
C22 C3 C4 N1 3.8(19) . . . . ?
C22 C3 C4 O3 177.7(12) . . . . ?
C60 C61 C80 C79 -3.9(16) . . . . ?
C60 C61 C80 C64 178.8(11) . . . . ?
C60 C61 C62 O9 2.4(18) . . . . ?
C60 C61 C62 N2 -179.0(11) . . . . ?
C60 C59 C77 C76 -176.9(10) . . . . ?
C60 C59 C77 C79 0.9(16) . . . . ?
C9 C10 C11 C12 180.0(11) . . . . ?
C9 C21 C22 C6 -0.7(18) . . . . ?
C9 C21 C22 C3 175.7(11) . . . . ?
C9 C8 C7 C6 -7.4(19) . . . . ?
C1 O5 C31 C36 85.8(14) . . . . ?
C1 O5 C31 C32 -96.5(13) . . . . ?
C1 C19 C21 C22 -1.8(17) . . . . ?
C1 C19 C21 C9 -179.1(11) . . . . ?
C59 O11 C89 C90 -99.9(14) . . . . ?
C59 O11 C89 C94 81.4(15) . . . . ?
C77 C76 C78 C68 -7.2(16) . . . . ?
C77 C76 C78 C72 174.9(10) . . . . ?
C77 C76 C75 C74 -177.5(10) . . . . ?
C77 C79 C80 C61 5.4(17) . . . . ?
C77 C79 C80 C64 -177.5(11) . . . . ?
C13 C14 C20 C18 -171.4(10) . . . . ?
C13 C14 C20 C10 5.2(17) . . . . ?
C13 C14 C15 S2 -2.9(16) . . . . ?
C13 C14 C15 C16 174.7(11) . . . . ?
C5 N1 C4 O3 -175.7(13) . . . . ?
C5 N1 C4 C3 -2.0(19) . . . . ?
C5 N1 C23 C24 -88.6(15) . . . . ?
C5 C6 C7 C8 -177.4(11) . . . . ?
C6 C22 C3 C2 179.1(12) . . . . ?
C6 C22 C3 C4 -5.2(18) . . . . ?
C71 C72 C73 S4 1.1(14) . . . . ?
C71 C72 C73 C74 -179.6(10) . . . . ?
C73 C72 C71 S3 -2.3(14) . . . . ?
C73 C72 C71 C70 175.7(10) . . . . ?
C69 C68 C67 C79 -173.5(10) . . . . ?
C69 C68 C67 C66 7.7(19) . . . . ?
C89 O11 C59 C60 9.2(15) . . . . ?
C89 O11 C59 C77 -173.7(9) . . . . ?
C89 C90 C91 C92 -4(2) . . . . ?
C11 C10 C9 C21 -165.9(11) . . . . ?
C11 C10 C9 C8 13.6(19) . . . . ?
C34 C33 C32 C31 0.8(18) . . . . ?
C34 C37 C40 C41 62.0(19) . . . . ?
C75 C76 C78 C68 173.0(10) . . . . ?
C75 C76 C78 C72 -5.0(16) . . . . ?
C75 C76 C77 C79 -169.0(11) . . . . ?
C75 C76 C77 C59 8.6(18) . . . . ?
C3 C22 C6 C5 4.9(18) . . . . ?
C3 C22 C6 C7 -172.2(12) . . . . ?
C31 O5 C1 C19 -173.9(11) . . . . ?
C31 O5 C1 C2 2.0(16) . . . . ?
C31 C36 C35 C34 0.3(19) . . . . ?
C36 C31 C32 C33 -2.4(19) . . . . ?
C7 C8 C9 C10 -169.2(11) . . . . ?
C7 C8 C9 C21 10.3(17) . . . . ?
C33 C34 C35 C36 -1.7(18) . . . . ?
C33 C34 C37 C39 -178.9(11) . . . . ?
C33 C34 C37 C38 -66.9(15) . . . . ?
C33 C34 C37 C40 56.4(16) . . . . ?
C35 C34 C33 C32 1.1(18) . . . . ?
C35 C34 C37 C39 0.9(18) . . . . ?
C35 C34 C37 C38 112.9(15) . . . . ?
C35 C34 C37 C40 -123.8(15) . . . . ?
C66 O12 C103 C104 -43.3(18) . . . . ?
C66 O12 C103 C18A 171.2(14) . . . . ?
C66 O12 C103 C18B 105.3(15) . . . . ?
C66 C67 C79 C80 -3.8(16) . . . . ?
C66 C67 C79 C77 176.8(11) . . . . ?
C90 C89 C94 C93 -3(2) . . . . ?
C90 C91 C92 C93 7(2) . . . . ?
C90 C91 C92 C95 -175.1(14) . . . . ?
C65 C64 C63 O10 5.9(19) . . . . ?
C65 C64 C63 N2 -171.7(11) . . . . ?
C63 N2 C62 O9 -178.2(11) . . . . ?
C63 N2 C62 C61 3.3(19) . . . . ?
C63 N2 C81 C82 80.6(15) . . . . ?
C63 C64 C65 C66 178.1(11) . . . . ?
C32 C31 C36 C35 1.9(19) . . . . ?
C2 C3 C4 N1 179.5(12) . . . . ?
C2 C3 C4 O3 -7(2) . . . . ?
C93 C92 C95 C98 -61.3(19) . . . . ?
C93 C92 C95 C96 164.9(14) . . . . ?
C93 C92 C95 C97 55.7(18) . . . . ?
C94 C89 C90 C91 1(2) . . . . ?
C94 C93 C92 C91 -9(2) . . . . ?
C94 C93 C92 C95 173.6(14) . . . . ?
C62 N2 C63 O10 175.2(12) . . . . ?
C62 N2 C63 C64 -7.2(18) . . . . ?
C62 N2 C81 C82 -103.6(14) . . . . ?
C62 C61 C80 C79 175.5(10) . . . . ?
C62 C61 C80 C64 -1.8(16) . . . . ?
C62 C61 C60 C59 -178.3(10) . . . . ?
C37 C34 C33 C32 -179.1(11) . . . . ?
C37 C34 C35 C36 178.5(12) . . . . ?
C37 C40 C41 C44 -55(2) . . . . ?
C37 C40 C41 C42 82.9(18) . . . . ?
C37 C40 C41 C43 -164.9(13) . . . . ?
C91 C92 C95 C98 121.0(15) . . . . ?
C91 C92 C95 C96 -13(2) . . . . ?
C91 C92 C95 C97 -122.0(14) . . . . ?
C92 C93 C94 C89 7(2) . . . . ?
C92 C95 C98 C99 -57.7(18) . . . . ?
C4 N1 C5 O4 -177.7(12) . . . . ?
C4 N1 C5 C6 2(2) . . . . ?
C4 N1 C23 C24 94.2(15) . . . . ?
C4 C3 C2 C1 -176.1(11) . . . . ?
C45 O6 C8 C9 174.3(10) . . . . ?
C45 O6 C8 C7 -11.3(16) . . . . ?
C45 C46 C47 C48 4(3) . . . . ?
C45 C50 C49 C48 4(3) . . . . ?
C81 N2 C63 O10 -9.4(18) . . . . ?
C81 N2 C63 C64 168.2(10) . . . . ?
C81 N2 C62 O9 6.4(18) . . . . ?
C81 N2 C62 C61 -172.1(10) . . . . ?
C81 C82 C87 C88 63.5(17) . . . . ?
C81 C82 C83 C84 173.9(14) . . . . ?
C46 C45 C50 C49 -2(3) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C46 C47 C48 C51 169.9(18) . . . . ?
C50 C45 C46 C47 -2(3) . . . . ?
C39 C37 C40 C41 -61.9(18) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C47 C48 C51 C54 -131.6(19) . . . . ?
C47 C48 C51 C52 115.4(18) . . . . ?
C47 C48 C51 C53 30(3) . . . . ?
C23 N1 C5 O4 5.3(19) . . . . ?
C23 N1 C5 C6 -175.3(10) . . . . ?
C23 N1 C4 O3 1(2) . . . . ?
C23 N1 C4 C3 174.9(11) . . . . ?
C23 C24 C25 C26 -70.0(16) . . . . ?
C23 C24 C29 C30 171.4(13) . . . . ?
C48 C51 C54 C55 75(2) . . . . ?
C49 C48 C51 C54 39(3) . . . . ?
C49 C48 C51 C52 -74(2) . . . . ?
C49 C48 C51 C53 -159.4(18) . . . . ?
C82 C83 C84 C85 -71(2) . . . . ?
C38 C37 C40 C41 -174.6(13) . . . . ?
C51 C48 C49 C50 -173.9(17) . . . . ?
C51 C54 C55 C56 -69(2) . . . . ?
C51 C54 C55 C57 179.6(13) . . . . ?
C51 C54 C55 C58 58.8(18) . . . . ?
C24 C25 C26 C27 -57(3) . . . . ?
C87 C82 C83 C84 -58(2) . . . . ?
C96 C95 C98 C99 77.7(17) . . . . ?
C97 C95 C98 C99 -177.3(12) . . . . ?
C102 C99 C98 C95 64.6(17) . . . . ?
C25 C24 C29 C30 -74(2) . . . . ?
C25 C26 C27 C28 -168.8(17) . . . . ?
C83 C82 C87 C88 -64.4(19) . . . . ?
C83 C84 C85 C86 173.7(14) . . . . ?
C29 C24 C25 C26 167.4(15) . . . . ?
C100 C99 C98 C95 -61.5(19) . . . . ?
C101 C99 C98 C95 179.5(13) . . . . ?
C52 C51 C54 C55 -176.9(12) . . . . ?
C53 C51 C54 C55 -82(2) . . . . ?
C104 C103 C18A C17A 13(3) . . . . ?
C104 C103 C18B C17B -24(3) . . . . ?
C104 C15A C16A C17A 6(5) . . . . ?
C104 C15A C16A C19A -178(3) . . . . ?
C104 C15B C16B C17B -1(3) . . . . ?
C104 C15B C16B C19B 172(2) . . . . ?
C103 O12 C66 C67 129.5(13) . . . . ?
C103 O12 C66 C65 -59.2(14) . . . . ?
C103 C104 C15A C16A -5(5) . . . . ?
C103 C104 C15B C16B -10(3) . . . . ?
C15A C104 C103 O12 -149(2) . . . . ?
C15A C104 C103 C18A -5(3) . . . . ?
C15A C16A C17A C18A 4(4) . . . . ?
C15A C16A C19A C20A 71(3) . . . . ?
C15A C16A C19A C21A 165(3) . . . . ?
C15A C16A C19A C22A -50(4) . . . . ?
C16A C17A C18A C103 -13(4) . . . . ?
C16A C19A C22A C23A -54(4) . . . . ?
C17A C16A C19A C20A -115(3) . . . . ?
C17A C16A C19A C21A -20(4) . . . . ?
C17A C16A C19A C22A 125(3) . . . . ?
C19A C16A C17A C18A -171(3) . . . . ?
C19A C22A C23A C24A 78(3) . . . . ?
C19A C22A C23A C25A -72(4) . . . . ?
C19A C22A C23A C26A -176(2) . . . . ?
C20A C19A C22A C23A -172(2) . . . . ?
C21A C19A C22A C23A 88(3) . . . . ?
C15B C104 C103 O12 165.7(15) . . . . ?
C15B C104 C103 C18B 22(2) . . . . ?
C15B C16B C17B C18B -1(4) . . . . ?
C15B C16B C19B C20B 54(3) . . . . ?
C15B C16B C19B C21B 172(2) . . . . ?
C15B C16B C19B C22B -60(3) . . . . ?
C16B C17B C18B C103 13(4) . . . . ?
C16B C19B C22B C23B -67(4) . . . . ?
C17B C16B C19B C20B -134(2) . . . . ?
C17B C16B C19B C21B -16(3) . . . . ?
C17B C16B C19B C22B 112(3) . . . . ?
C19B C16B C17B C18B -173(2) . . . . ?
C19B C22B C23B C24B 73(3) . . . . ?
C19B C22B C23B C25B -44(4) . . . . ?
C19B C22B C23B C26B -161(3) . . . . ?
C20B C19B C22B C23B 175(3) . . . . ?
C21B C19B C22B C23B 58(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, DMF, Hexane'
_exptl_crystal_preparation       Luminescent
