# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

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

data_xr1_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc247wny
_database_code_depnum_ccdc_archive 'CCDC 1973790'
loop_
_audit_author_name
_audit_author_address
'Ran Xiao'
;Shenzhen University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H52 N3 O9 S3'
_chemical_formula_sum            'C78 H52 N3 O9 S3'
_chemical_formula_weight         1271.40
_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      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                   13.3936(4)
_cell_length_b                   13.7117(4)
_cell_length_c                   22.4900(7)
_cell_angle_alpha                74.6620(10)
_cell_angle_beta                 81.9760(10)
_cell_angle_gamma                60.9520(10)
_cell_volume                     3481.82(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.317
_cell_measurement_theta_min      2.274
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1118 before and 0.0485 after correction. The Ratio of minimum to maximum transmission is 0.9310. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       ?
_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                8514
_reflns_number_total             14156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14156
_refine_ls_number_restraints     1216
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1275P)²+3.9657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C0BA) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Fixed Sof: H33(0.5) H33a(0.5) H72a(0.5) C73(0.5) H73(0.5) C77(0.5) C0BA(0.5)
 H0BA(0.5) O8(0.5) O11(0.5) C39(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5)
 C75(0.5) H75(0.5) C74(0.5) H74(0.5) C78(0.5) O7(0.5) O10(0.5) C35(0.5)
 H35a(0.5) H35b(0.5) C36(0.5) C34(0.5) H34(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C3(H3), C12(H12), C24(H24), C14(H14), C5(H5), C23(H23),
 C18(H18), C6(H6), C2(H2), C17(H17), C20(H20), C15(H15), C50(H50), C51(H51),
 C21(H21), C52(H52), C62(H62), C59(H59), C48(H48), C47(H47), C69(H69), C53(H53),
  C30(H30), C61(H61), C65(H65), C55(H55), C68(H68), C60(H60), C29(H29),
 C26(H26), C54(H54), C27(H27), C80(H80), C66(H66), C81(H81), C44(H44), C71(H71),
  C32(H32), C43(H43), C33(H33), C33(H33a), C72(H72), C72(H72a), C82(H82),
 C73(H73), C0BA(H0BA), C83(H83), C42(H42), C37(H37), C41(H41), C38(H38),
 C75(H75), C74(H74), C34(H34)
;
_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
S2 S -0.08950(9) 1.11501(9) 0.17167(6) 0.0626(3) Uani 1 1 d . U . . .
S3 S 1.00281(9) 0.51744(11) 0.20019(7) 0.0668(4) Uani 1 1 d . U . . .
S1 S 0.39772(10) 0.01550(9) 0.24044(6) 0.0632(3) Uani 1 1 d . U . . .
O4 O 1.0550(3) 0.4507(3) 0.25860(18) 0.0822(11) Uani 1 1 d . U . . .
O9 O 1.3615(3) 0.1024(3) -0.07036(15) 0.0662(8) Uani 1 1 d . U . . .
O6 O 0.3076(3) 0.0168(3) 0.28327(19) 0.0822(11) Uani 1 1 d . U . . .
O2 O -0.1599(3) 1.1231(3) 0.12576(17) 0.0779(10) Uani 1 1 d . U . . .
O5 O 0.3962(3) -0.0013(3) 0.18017(17) 0.0751(9) Uani 1 1 d . U . . .
O1 O -0.0559(3) 1.2015(2) 0.16400(19) 0.0822(11) Uani 1 1 d . U . . .
O3 O 0.9885(3) 0.6315(3) 0.1771(2) 0.0862(12) Uani 1 1 d . U . . .
N3 N 1.2427(3) 0.2490(3) 0.00915(17) 0.0579(9) Uani 1 1 d . U . . .
C9 C 0.3337(3) 0.6570(3) 0.20134(18) 0.0428(8) Uani 1 1 d . U . . .
C4 C 0.4135(3) 0.3448(3) 0.21943(18) 0.0406(8) Uani 1 1 d . U . . .
C7 C 0.4229(3) 0.4514(3) 0.21345(17) 0.0400(8) Uani 1 1 d . U . . .
C8 C 0.3256(3) 0.5564(3) 0.21079(18) 0.0413(8) Uani 1 1 d . U . . .
H8 H 0.252463 0.559665 0.215480 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4426(3) 0.6483(3) 0.19765(19) 0.0444(9) Uani 1 1 d . U . . .
H10 H 0.449696 0.716022 0.191312 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4753(3) 0.2721(3) 0.17967(19) 0.0478(9) Uani 1 1 d . U . . .
H3 H 0.521966 0.291500 0.148117 0.057 Uiso 1 1 calc R . . . .
C19 C 0.2300(3) 0.7689(3) 0.19421(19) 0.0457(9) Uani 1 1 d . U . . .
C12 C 0.5303(3) 0.4449(3) 0.21004(17) 0.0413(8) Uani 1 1 d . U . . .
H12 H 0.596893 0.372874 0.212525 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6556(3) 0.5359(3) 0.20186(19) 0.0442(8) Uani 1 1 d . U . . .
C24 C 0.2304(3) 0.8625(3) 0.2079(2) 0.0561(11) Uani 1 1 d . U . . .
H24 H 0.298378 0.853338 0.222477 0.067 Uiso 1 1 calc R . . . .
C11 C 0.5407(3) 0.5436(3) 0.20298(18) 0.0406(8) Uani 1 1 d . U . . .
C14 C 0.6832(3) 0.6102(3) 0.1569(2) 0.0534(10) Uani 1 1 d . U . . .
H14 H 0.629194 0.665340 0.126205 0.064 Uiso 1 1 calc R . . . .
C5 C 0.3439(3) 0.3171(3) 0.26482(19) 0.0479(9) Uani 1 1 d . U . . .
H5 H 0.299231 0.367785 0.291020 0.057 Uiso 1 1 calc R . . . .
C22 C 0.0344(3) 0.9813(3) 0.1801(2) 0.0541(10) Uani 1 1 d . U . . .
C23 C 0.1341(3) 0.9676(3) 0.2005(2) 0.0582(11) Uani 1 1 d . U . . .
H23 H 0.136165 1.030576 0.209439 0.070 Uiso 1 1 calc R . . . .
C49 C 1.1877(3) 0.3136(4) 0.0557(2) 0.0549(10) Uani 1 1 d . U . . .
C18 C 0.7347(3) 0.4555(4) 0.2461(2) 0.0562(10) Uani 1 1 d . U . . .
H18 H 0.716057 0.404115 0.276868 0.067 Uiso 1 1 calc R . . . .
C6 C 0.3395(3) 0.2156(3) 0.2720(2) 0.0501(9) Uani 1 1 d . U . . .
H6 H 0.293753 0.195293 0.303764 0.060 Uiso 1 1 calc R . . . .
C64 C -0.1616(3) 1.1082(3) 0.2425(2) 0.0576(10) Uani 1 1 d . U . . .
C16 C 0.8675(3) 0.5248(4) 0.2009(2) 0.0537(10) Uani 1 1 d . U . . .
C2 C 0.4694(3) 0.1728(3) 0.1857(2) 0.0512(9) Uani 1 1 d . U . . .
H2 H 0.510687 0.124072 0.158117 0.061 Uiso 1 1 calc R . . . .
C17 C 0.8418(3) 0.4492(4) 0.2459(2) 0.0595(11) Uani 1 1 d . U . . .
H17 H 0.896316 0.393782 0.276242 0.071 Uiso 1 1 calc R . . . .
C20 C 0.1277(3) 0.7852(3) 0.1736(2) 0.0534(10) Uani 1 1 d . U . . .
H20 H 0.125293 0.723107 0.163856 0.064 Uiso 1 1 calc R . . . .
C57 C 1.1978(4) 0.1832(4) -0.0031(2) 0.0552(10) Uani 1 1 d . U . . .
C15 C 0.7895(4) 0.6040(4) 0.1565(2) 0.0601(11) Uani 1 1 d . U . . .
H15 H 0.808541 0.654804 0.125498 0.072 Uiso 1 1 calc R . . . .
C1 C 0.4026(3) 0.1445(3) 0.2323(2) 0.0481(9) Uani 1 1 d . U . . .
C50 C 1.1861(4) 0.2580(4) 0.1167(2) 0.0633(11) Uani 1 1 d . U . . .
H50 H 1.223821 0.176689 0.128006 0.076 Uiso 1 1 calc R . . . .
C63 C 1.4155(4) 0.1442(4) -0.0447(2) 0.0561(10) Uani 1 1 d . U . . .
C51 C 1.1303(4) 0.3200(4) 0.1611(2) 0.0629(11) Uani 1 1 d . U . . .
H51 H 1.127088 0.282144 0.202732 0.076 Uiso 1 1 calc R . . . .
C46 C 1.0787(3) 0.4389(4) 0.1436(2) 0.0565(10) Uani 1 1 d . U . . .
C21 C 0.0312(3) 0.8892(3) 0.1674(2) 0.0562(11) Uani 1 1 d . U . . .
H21 H -0.037920 0.898206 0.154372 0.067 Uiso 1 1 calc R . . . .
C52 C 1.0933(4) 0.1903(4) 0.0205(2) 0.0643(12) Uani 1 1 d . U . . .
H52 H 1.049808 0.240180 0.047261 0.077 Uiso 1 1 calc R . . . .
C58 C 1.3584(4) 0.2181(4) -0.0051(2) 0.0540(10) Uani 1 1 d . U . . .
C56 C 1.2583(4) 0.1107(4) -0.0432(2) 0.0595(11) Uani 1 1 d . U . . .
C62 C 1.5276(4) 0.1155(4) -0.0622(2) 0.0652(12) Uani 1 1 d . U . . .
H62 H 1.566063 0.063879 -0.088646 0.078 Uiso 1 1 calc R . . . .
C59 C 1.4174(4) 0.2610(4) 0.0163(2) 0.0643(11) Uani 1 1 d . U . . .
H59 H 1.380915 0.310117 0.044151 0.077 Uiso 1 1 calc R . . . .
C48 C 1.1351(4) 0.4322(4) 0.0389(2) 0.0626(11) Uani 1 1 d . U . . .
H48 H 1.136239 0.470290 -0.002931 0.075 Uiso 1 1 calc R . . . .
C47 C 1.0808(4) 0.4948(4) 0.0834(2) 0.0628(11) Uani 1 1 d . U . . .
H47 H 1.045209 0.576129 0.072404 0.075 Uiso 1 1 calc R . . . .
C69 C -0.2482(4) 1.0773(4) 0.2489(3) 0.0674(12) Uani 1 1 d . U . . .
H69 H -0.264816 1.057692 0.215341 0.081 Uiso 1 1 calc R . . . .
C53 C 1.0525(5) 0.1248(5) 0.0052(2) 0.0741(13) Uani 1 1 d . U . . .
H53 H 0.981145 0.130049 0.021448 0.089 Uiso 1 1 calc R . . . .
C30 C 0.6246(4) -0.1440(4) 0.2379(3) 0.0753(14) Uani 1 1 d . U . . .
H30 H 0.619654 -0.121986 0.194226 0.090 Uiso 1 1 calc R . . . .
C25 C 0.5287(4) -0.0900(4) 0.2741(2) 0.0622(11) Uani 1 1 d . U . . .
N2 N -0.3489(4) 1.1061(4) 0.4069(2) 0.0964(15) Uani 1 1 d . U . . .
C61 C 1.5838(4) 0.1613(5) -0.0416(3) 0.0737(13) Uani 1 1 d . U . . .
H61 H 1.660226 0.143407 -0.054553 0.088 Uiso 1 1 calc R . . . .
C65 C -0.1344(4) 1.1345(5) 0.2899(3) 0.0804(15) Uani 1 1 d . U . . .
H65 H -0.074812 1.154737 0.285655 0.096 Uiso 1 1 calc R . . . .
C55 C 1.2161(5) 0.0460(4) -0.0584(2) 0.0708(13) Uani 1 1 d . U . . .
H55 H 1.257608 -0.002568 -0.086086 0.085 Uiso 1 1 calc R . . . .
N1 N 0.8341(5) -0.3554(4) 0.3589(3) 0.0988(15) Uani 1 1 d . U . . .
C68 C -0.3088(4) 1.0750(5) 0.3022(3) 0.0736(13) Uani 1 1 d . U . . .
H68 H -0.368394 1.054882 0.305995 0.088 Uiso 1 1 calc R . . . .
C60 C 1.5283(4) 0.2332(5) -0.0022(3) 0.0764(14) Uani 1 1 d . U . . .
H60 H 1.567075 0.264431 0.012513 0.092 Uiso 1 1 calc R . . . .
C67 C -0.2834(4) 1.1017(4) 0.3501(3) 0.0756(13) Uani 1 1 d . U . . .
C29 C 0.7260(5) -0.2288(4) 0.2653(3) 0.0853(16) Uani 1 1 d . U . . .
H29 H 0.790857 -0.265146 0.240621 0.102 Uiso 1 1 calc R . . . .
C26 C 0.5373(5) -0.1185(5) 0.3362(3) 0.0789(14) Uani 1 1 d . U . . .
H26 H 0.473222 -0.080558 0.360900 0.095 Uiso 1 1 calc R . . . .
C54 C 1.1146(5) 0.0523(5) -0.0336(3) 0.0776(14) Uani 1 1 d . U . . .
H54 H 1.086801 0.006310 -0.043035 0.093 Uiso 1 1 calc R . . . .
C27 C 0.6405(5) -0.2039(5) 0.3640(3) 0.0893(16) Uani 1 1 d . U . . .
H27 H 0.646625 -0.222452 0.407631 0.107 Uiso 1 1 calc R . . . .
C80 C -0.4641(5) 1.3151(5) 0.3726(3) 0.0849(16) Uani 1 1 d . U . . .
H80 H -0.431746 1.312227 0.332287 0.102 Uiso 1 1 calc R . . . .
C28 C 0.7328(5) -0.2609(4) 0.3290(3) 0.0835(15) Uani 1 1 d . U . . .
C66 C -0.1964(5) 1.1312(6) 0.3455(3) 0.0926(17) Uani 1 1 d . U . . .
H66 H -0.179087 1.148917 0.379541 0.111 Uiso 1 1 calc R . . . .
C81 C -0.5429(5) 1.4209(6) 0.3836(3) 0.101(2) Uani 1 1 d . U . . .
H81 H -0.568374 1.486929 0.350603 0.121 Uiso 1 1 calc R . . . .
C44 C 0.9453(6) -0.2527(6) 0.3289(3) 0.1034(19) Uani 1 1 d . U . . .
H44 H 0.884145 -0.190521 0.304387 0.124 Uiso 1 1 calc R . . . .
C45 C 0.9328(6) -0.3461(5) 0.3604(3) 0.0917(16) Uani 1 1 d . U . . .
C71 C -0.2438(6) 0.8992(5) 0.4487(3) 0.0936(16) Uani 1 1 d . U . . .
H71 H -0.197807 0.889413 0.412381 0.112 Uiso 1 1 calc R . . . .
C32 C 0.7394(7) -0.4769(5) 0.3891(3) 0.1030(19) Uani 1 1 d . U . . .
H32 H 0.676742 -0.420545 0.363493 0.124 Uiso 1 1 calc R . . . .
C31 C 0.8291(6) -0.4558(5) 0.3916(3) 0.0949(17) Uani 1 1 d . U . . .
C70 C -0.3259(7) 1.0075(6) 0.4529(3) 0.103(2) Uani 1 1 d . U . . .
C79 C -0.4298(6) 1.2147(6) 0.4159(3) 0.0949(18) Uani 1 1 d . U . . .
C43 C 1.0444(6) -0.2457(8) 0.3316(4) 0.133(3) Uani 1 1 d . U . . .
H43 H 1.048453 -0.176604 0.313823 0.160 Uiso 1 1 calc R . . . .
C33 C 0.7356(8) -0.5764(7) 0.4220(3) 0.117(2) Uani 1 1 d . U . . .
H33 H 0.682826 -0.599367 0.414703 0.140 Uiso 0.5 1 calc R . P A 1
H33A H 0.662991 -0.574135 0.426647 0.140 Uiso 0.5 1 calc R . P B 2
C72 C -0.2256(8) 0.8045(7) 0.4952(3) 0.125(3) Uani 1 1 d . U . . .
H72 H -0.158104 0.733809 0.495816 0.150 Uiso 1 1 calc R . . C 1
H72A H -0.200498 0.731403 0.487069 0.150 Uiso 0.5 1 calc R . P D 2
C82 C -0.5831(8) 1.4300(8) 0.4408(4) 0.156(4) Uani 1 1 d . U . . .
H82 H -0.638407 1.501645 0.449331 0.187 Uiso 1 1 calc R . . . .
C73 C -0.3191(13) 0.8157(15) 0.5473(8) 0.103(4) Uani 0.5 1 d . U P E 1
H73 H -0.311273 0.752036 0.579793 0.124 Uiso 0.5 1 calc R . P E 1
C77 C -0.4135(14) 1.0179(15) 0.5034(8) 0.108(4) Uani 0.5 1 d . U P E 1
C0BA C -0.4135(17) 0.9223(17) 0.5437(10) 0.132(4) Uani 0.5 1 d . U P E 1
H0BA H -0.478657 0.929812 0.569048 0.158 Uiso 0.5 1 calc R . P E 1
C83 C -0.5392(9) 1.3264(9) 0.4895(5) 0.160(3) Uani 1 1 d . U . . .
H83 H -0.558166 1.330406 0.531439 0.192 Uiso 1 1 calc R . . . .
C84 C -0.4696(8) 1.2219(8) 0.4745(4) 0.137(2) Uani 1 1 d . U . . .
O8 O -0.5049(12) 1.1243(11) 0.5089(6) 0.147(3) Uani 0.5 1 d . U P E 1
C42 C 1.1366(8) -0.3422(10) 0.3609(5) 0.169(4) Uani 1 1 d . U . . .
H42 H 1.207416 -0.342699 0.362234 0.203 Uiso 1 1 calc R . . . .
C40 C 1.0217(9) -0.4410(8) 0.3918(5) 0.151(3) Uani 1 1 d . U . . .
O11 O 0.9936(10) -0.5042(11) 0.4490(6) 0.125(3) Uani 0.5 1 d . U P F 1
C39 C 0.9115(15) -0.5228(13) 0.4380(7) 0.095(3) Uani 0.5 1 d . U P F 1
C37 C 0.8202(18) -0.6389(17) 0.4677(9) 0.110(4) Uani 0.5 1 d . U P F 1
H37 H 0.820849 -0.705169 0.495085 0.132 Uiso 0.5 1 calc R . P F 1
C41 C 1.1240(10) -0.4385(11) 0.3883(6) 0.174(3) Uani 1 1 d . U . . .
H41 H 1.189467 -0.506723 0.405782 0.209 Uiso 1 1 calc R . . . .
C38 C 0.8965(14) -0.6117(14) 0.4745(8) 0.108(4) Uani 0.5 1 d . U P F 1
H38 H 0.947228 -0.657798 0.508007 0.130 Uiso 0.5 1 calc R . P F 1
C75 C -0.342(2) 0.9303(15) 0.5576(7) 0.156(7) Uani 0.5 1 d . U P E 2
H75 H -0.394235 0.937578 0.591284 0.187 Uiso 0.5 1 calc R . P E 2
C74 C -0.244(2) 0.8196(18) 0.5476(9) 0.180(9) Uani 0.5 1 d . U P E 2
H74 H -0.197287 0.763067 0.580855 0.216 Uiso 0.5 1 calc R . P E 2
C78 C -0.345(2) 1.0214(14) 0.5104(7) 0.133(5) Uani 0.5 1 d . U P E 2
O7 O -0.4137(14) 1.1265(9) 0.5253(4) 0.143(4) Uani 0.5 1 d . U P E 2
O10 O 1.0322(12) -0.5522(8) 0.4110(6) 0.140(4) Uani 0.5 1 d . U P F 2
C35 C 0.9300(19) -0.6622(14) 0.4448(10) 0.143(5) Uani 0.5 1 d . U P F 2
H35A H 0.953566 -0.680461 0.487893 0.172 Uiso 0.5 1 calc R . P F 2
H35B H 0.990001 -0.722218 0.424780 0.172 Uiso 0.5 1 calc R . P F 2
C36 C 0.9261(18) -0.5577(12) 0.4147(8) 0.116(4) Uani 0.5 1 d . U P F 2
C34 C 0.818(2) -0.6688(17) 0.4462(10) 0.146(6) Uani 0.5 1 d . U P F 2
H34 H 0.812731 -0.736973 0.463893 0.175 Uiso 0.5 1 calc R . P F 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
S2 O2 1.441(4) . ?
S2 O1 1.423(3) . ?
S2 C22 1.761(4) . ?
S2 C64 1.749(5) . ?
S3 O4 1.432(4) . ?
S3 O3 1.435(4) . ?
S3 C16 1.763(4) . ?
S3 C46 1.765(4) . ?
S1 O6 1.431(4) . ?
S1 O5 1.438(4) . ?
S1 C1 1.761(4) . ?
S1 C25 1.752(5) . ?
O9 C63 1.371(5) . ?
O9 C56 1.395(5) . ?
N3 C49 1.437(5) . ?
N3 C57 1.398(5) . ?
N3 C58 1.407(5) . ?
C9 C8 1.394(5) . ?
C9 C10 1.398(5) . ?
C9 C19 1.474(5) . ?
C4 C7 1.497(5) . ?
C4 C3 1.393(5) . ?
C4 C5 1.388(5) . ?
C7 C8 1.389(5) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.372(5) . ?
C19 C24 1.399(5) . ?
C19 C20 1.402(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(5) . ?
C13 C11 1.488(5) . ?
C13 C14 1.383(5) . ?
C13 C18 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C22 C23 1.383(6) . ?
C22 C21 1.387(6) . ?
C23 H23 0.9500 . ?
C49 C50 1.385(7) . ?
C49 C48 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.382(5) . ?
C64 C69 1.395(6) . ?
C64 C65 1.356(7) . ?
C16 C17 1.382(6) . ?
C16 C15 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(6) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.371(5) . ?
C57 C52 1.393(6) . ?
C57 C56 1.394(6) . ?
C15 H15 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.378(6) . ?
C63 C58 1.394(6) . ?
C63 C62 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C46 1.391(6) . ?
C46 C47 1.371(7) . ?
C21 H21 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.384(6) . ?
C58 C59 1.382(6) . ?
C56 C55 1.388(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.373(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(6) . ?
C47 H47 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.353(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(7) . ?
C30 H30 0.9500 . ?
C30 C25 1.401(7) . ?
C30 C29 1.377(7) . ?
C25 C26 1.353(7) . ?
N2 C67 1.442(7) . ?
N2 C70 1.392(8) . ?
N2 C79 1.401(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.370(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.403(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.366(7) . ?
N1 C28 1.435(7) . ?
N1 C45 1.394(8) . ?
N1 C31 1.408(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.359(8) . ?
C60 H60 0.9500 . ?
C67 C66 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(8) . ?
C54 H54 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.370(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(8) . ?
C80 C79 1.363(8) . ?
C66 H66 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.338(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(9) . ?
C44 C43 1.388(10) . ?
C45 C40 1.361(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.372(9) . ?
C71 C72 1.373(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(10) . ?
C32 C33 1.391(10) . ?
C31 C39 1.408(18) . ?
C31 C36 1.396(17) . ?
C70 C77 1.496(17) . ?
C70 C78 1.328(15) . ?
C79 C84 1.362(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.374(11) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 C37 1.41(2) . ?
C33 C34 1.25(2) . ?
C72 H72 0.9500 . ?
C72 H72A 0.9500 . ?
C72 C73 1.569(19) . ?
C72 C74 1.22(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.453(12) . ?
C73 H73 0.9500 . ?
C73 C0BA 1.38(2) . ?
C77 C0BA 1.38(2) . ?
C77 O8 1.400(19) . ?
C0BA H0BA 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.381(12) . ?
C84 O8 1.605(16) . ?
C84 O7 1.440(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(13) . ?
C40 O11 1.464(14) . ?
C40 C41 1.379(13) . ?
C40 O10 1.411(13) . ?
O11 C39 1.31(2) . ?
C39 C38 1.37(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.28(2) . ?
C41 H41 0.9500 . ?
C38 H38 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.50(3) . ?
C75 C78 1.40(2) . ?
C74 H74 0.9500 . ?
C78 O7 1.386(18) . ?
O10 C36 1.45(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.39(2) . ?
C35 C34 1.54(3) . ?
C34 H34 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
O2 S2 C22 108.2(2) . . ?
O2 S2 C64 107.4(2) . . ?
O1 S2 O2 119.3(2) . . ?
O1 S2 C22 108.4(2) . . ?
O1 S2 C64 108.0(2) . . ?
C64 S2 C22 104.6(2) . . ?
O4 S3 O3 120.6(2) . . ?
O4 S3 C16 108.4(2) . . ?
O4 S3 C46 108.4(2) . . ?
O3 S3 C16 107.6(2) . . ?
O3 S3 C46 107.6(2) . . ?
C16 S3 C46 102.79(19) . . ?
O6 S1 O5 118.7(2) . . ?
O6 S1 C1 107.79(19) . . ?
O6 S1 C25 108.8(2) . . ?
O5 S1 C1 108.9(2) . . ?
O5 S1 C25 107.8(2) . . ?
C25 S1 C1 103.75(19) . . ?
C63 O9 C56 117.0(3) . . ?
C57 N3 C49 118.4(3) . . ?
C57 N3 C58 118.5(4) . . ?
C58 N3 C49 118.6(3) . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C19 120.6(3) . . ?
C10 C9 C19 121.4(3) . . ?
C3 C4 C7 120.1(3) . . ?
C5 C4 C7 120.4(3) . . ?
C5 C4 C3 119.5(3) . . ?
C8 C7 C4 120.6(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C4 119.5(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C24 C19 C9 121.0(3) . . ?
C24 C19 C20 117.8(3) . . ?
C20 C19 C9 121.2(3) . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C11 120.1(3) . . ?
C18 C13 C11 120.2(3) . . ?
C18 C13 C14 119.7(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C13 120.8(3) . . ?
C12 C11 C13 120.2(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C23 C22 S2 119.9(3) . . ?
C23 C22 C21 120.1(4) . . ?
C21 C22 S2 119.9(3) . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C50 C49 N3 120.3(4) . . ?
C48 C49 N3 119.4(4) . . ?
C48 C49 C50 120.2(4) . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C5 C6 H6 120.4 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C69 C64 S2 118.8(4) . . ?
C65 C64 S2 120.2(4) . . ?
C65 C64 C69 120.9(5) . . ?
C17 C16 S3 119.4(3) . . ?
C15 C16 S3 119.9(3) . . ?
C15 C16 C17 120.6(4) . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C52 C57 N3 123.2(4) . . ?
C52 C57 C56 118.3(4) . . ?
C56 C57 N3 118.4(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C6 C1 S1 119.9(3) . . ?
C6 C1 C2 121.2(3) . . ?
C2 C1 S1 118.9(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
O9 C63 C58 121.6(4) . . ?
O9 C63 C62 117.6(4) . . ?
C62 C63 C58 120.7(4) . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C46 118.7(5) . . ?
C46 C51 H51 120.7 . . ?
C51 C46 S3 118.3(4) . . ?
C47 C46 S3 120.2(3) . . ?
C47 C46 C51 121.4(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C57 C52 H52 119.9 . . ?
C53 C52 C57 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C63 C58 N3 118.7(4) . . ?
C59 C58 N3 123.3(4) . . ?
C59 C58 C63 118.0(4) . . ?
C57 C56 O9 121.5(4) . . ?
C55 C56 O9 117.7(4) . . ?
C55 C56 C57 120.8(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.8 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C25 120.4(5) . . ?
C30 C25 S1 121.3(4) . . ?
C26 C25 S1 119.1(4) . . ?
C26 C25 C30 119.6(5) . . ?
C70 N2 C67 121.3(5) . . ?
C70 N2 C79 121.4(5) . . ?
C79 N2 C67 117.1(5) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 C62 119.1(5) . . ?
C60 C61 H61 120.4 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.5(5) . . ?
C66 C65 H65 120.8 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
C45 N1 C28 121.5(5) . . ?
C45 N1 C31 119.9(5) . . ?
C31 N1 C28 118.3(6) . . ?
C69 C68 H68 120.4 . . ?
C69 C68 C67 119.2(5) . . ?
C67 C68 H68 120.4 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(5) . . ?
C61 C60 H60 119.4 . . ?
C68 C67 N2 121.5(5) . . ?
C68 C67 C66 121.3(5) . . ?
C66 C67 N2 117.2(6) . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.6(5) . . ?
C28 C29 H29 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.7 . . ?
C81 C80 H80 117.9 . . ?
C79 C80 H80 117.9 . . ?
C79 C80 C81 124.1(6) . . ?
C29 C28 N1 120.9(5) . . ?
C27 C28 N1 119.4(6) . . ?
C27 C28 C29 119.7(5) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.3 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.9(7) . . ?
C82 C81 H81 120.1 . . ?
C45 C44 H44 118.9 . . ?
C45 C44 C43 122.2(7) . . ?
C43 C44 H44 118.9 . . ?
C44 C45 N1 123.5(6) . . ?
C40 C45 N1 115.6(7) . . ?
C40 C45 C44 120.7(7) . . ?
C70 C71 H71 118.8 . . ?
C70 C71 C72 122.4(7) . . ?
C72 C71 H71 118.8 . . ?
C31 C32 H32 118.3 . . ?
C31 C32 C33 123.5(7) . . ?
C33 C32 H32 118.3 . . ?
N1 C31 C39 113.6(9) . . ?
C32 C31 N1 124.3(6) . . ?
C32 C31 C39 120.7(9) . . ?
C32 C31 C36 110.4(9) . . ?
C36 C31 N1 122.8(10) . . ?
N2 C70 C77 116.3(8) . . ?
C71 C70 N2 124.7(6) . . ?
C71 C70 C77 117.5(9) . . ?
C78 C70 N2 115.9(9) . . ?
C78 C70 C71 112.8(9) . . ?
C80 C79 N2 125.9(5) . . ?
C80 C79 C84 116.9(6) . . ?
C84 C79 N2 116.9(6) . . ?
C44 C43 H43 121.2 . . ?
C42 C43 C44 117.6(9) . . ?
C42 C43 H43 121.2 . . ?
C32 C33 H33 124.3 . . ?
C32 C33 H33A 116.7 . . ?
C32 C33 C37 111.4(11) . . ?
C37 C33 H33 124.3 . . ?
C34 C33 C32 126.5(14) . . ?
C34 C33 H33A 116.7 . . ?
C71 C72 H72 120.8 . . ?
C71 C72 H72A 122.0 . . ?
C71 C72 C73 118.4(9) . . ?
C73 C72 H72 120.8 . . ?
C74 C72 C71 116.1(12) . . ?
C74 C72 H72A 122.0 . . ?
C81 C82 H82 121.2 . . ?
C81 C82 C83 117.5(7) . . ?
C83 C82 H82 121.2 . . ?
C72 C73 H73 121.5 . . ?
C0BA C73 C72 117.1(15) . . ?
C0BA C73 H73 121.5 . . ?
C0BA C77 C70 121.5(15) . . ?
C0BA C77 O8 116.7(15) . . ?
O8 C77 C70 121.6(13) . . ?
C73 C0BA H0BA 119.8 . . ?
C77 C0BA C73 120.4(17) . . ?
C77 C0BA H0BA 119.8 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(9) . . ?
C84 C83 H83 120.2 . . ?
C79 C84 C83 121.4(8) . . ?
C79 C84 O8 113.5(9) . . ?
C79 C84 O7 120.0(8) . . ?
C83 C84 O8 113.6(9) . . ?
C83 C84 O7 116.0(9) . . ?
C77 O8 C84 108.3(11) . . ?
C43 C42 H42 120.7 . . ?
C43 C42 C41 118.6(9) . . ?
C41 C42 H42 120.7 . . ?
C45 C40 O11 116.7(9) . . ?
C45 C40 C41 116.7(9) . . ?
C45 C40 O10 126.4(9) . . ?
C41 C40 O11 118.0(9) . . ?
C41 C40 O10 113.9(10) . . ?
C39 O11 C40 108.5(12) . . ?
O11 C39 C31 126.4(14) . . ?
O11 C39 C38 120.6(16) . . ?
C38 C39 C31 113.0(15) . . ?
C33 C37 H37 118.0 . . ?
C38 C37 C33 124.0(17) . . ?
C38 C37 H37 118.0 . . ?
C42 C41 H41 118.2 . . ?
C40 C41 C42 123.5(11) . . ?
C40 C41 H41 118.2 . . ?
C39 C38 H38 117.0 . . ?
C37 C38 C39 126.1(18) . . ?
C37 C38 H38 117.0 . . ?
C74 C75 H75 124.9 . . ?
C78 C75 H75 124.9 . . ?
C78 C75 C74 110.3(19) . . ?
C72 C74 C75 117.7(17) . . ?
C72 C74 H74 121.1 . . ?
C75 C74 H74 121.1 . . ?
C70 C78 C75 118.2(15) . . ?
C70 C78 O7 123.3(13) . . ?
O7 C78 C75 112.2(15) . . ?
C78 O7 C84 116.0(9) . . ?
C40 O10 C36 115.2(10) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C36 C35 C34 116.1(16) . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C31 C36 O10 116.7(12) . . ?
C35 C36 C31 126.7(19) . . ?
C35 C36 O10 116.4(15) . . ?
C33 C34 C35 114.2(15) . . ?
C33 C34 H34 122.9 . . ?
C35 C34 H34 122.9 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.739
0 1 0 1.745
1 1 0 1.794
2 2 0 3.589
-2 -3 1 5.064
-3 -2 1 4.985
1 -2 1 4.825
-1 -1 1 2.211
0 -1 1 2.161
-1 0 1 1.988
0 0 1 0.939
1 0 1 1.966
-1 1 1 3.018
0 1 1 1.783
1 1 1 1.820
2 2 1 3.491
1 -2 2 5.233
-2 -1 2 3.827
1 -1 2 3.723
2 -1 2 5.074
0 0 2 1.878
-1 2 2 4.645
2 2 2 3.641
4 2 2 6.173
0 -2 3 4.963
2 0 3 4.451
2 2 3 4.013
3 2 3 5.043
1 3 3 4.797
1 -1 4 5.088
-1 0 4 4.163
0 0 4 3.758
0 1 4 3.767
2 1 4 4.501
0 2 4 4.512
1 2 4 4.183
0 0 5 4.700
0 1 5 4.626
0 2 5 5.180
1 2 5 4.892
0 1 6 5.514
0 2 6 5.924

_platon_squeeze_details          
;
TITL xr1_0m_a.res in P-1
CELL   13.3936   13.7117   22.4900     74.66     81.98     60.95
SPGR P-1
# Solvent Accessible Volume =       697
# Electrons Found in S.A.V. =       175
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.296 0.589 0.062 !      11.98 eA-3
C102 0.639 0.439 0.059 !       9.65 eA-3
C103 0.072 0.196 0.359 !       4.73 eA-3
C104 0.418 0.703 0.340 !       4.62 eA-3
C105 0.750 0.345 0.020 !       3.65 eA-3
C106 0.055 0.031 0.450 !       3.64 eA-3
Q107 0.331 0.792 0.450 !       2.77 eA-3
C108 0.329 0.762 0.401 !       2.50 eA-3
Q109 0.660 0.323 0.081 !       2.08 eA-3
C110 0.131 0.078 0.405 !       1.76 eA-3
Q111 0.987 0.515 0.451 !       1.69 eA-3
C112 0.139 1.001 0.421 !       1.52 eA-3
Q113 0.099 0.872 0.394 !       1.44 eA-3
C114 0.201 0.889 0.379 !       1.06 eA-3
Q115 0.953 0.330 0.429 !       0.98 eA-3
Q116 0.873 0.313 0.426 !       0.85 eA-3
Q117 0.956 0.417 0.408 !       0.83 eA-3
Q118 0.263 0.074 0.445 !       0.81 eA-3
Q119 0.236 0.568 0.212 !       0.79 eA-3
Q120 0.066 0.432 0.386 !       0.77 eA-3
Q121 0.613 0.362 0.203 !       0.69 eA-3
Q122 1.003 0.614 0.415 !       0.68 eA-3
Q123 0.474 0.311 0.502 !       0.66 eA-3
Q124 0.113 0.717 0.172 !       0.65 eA-3
Q125 0.434 0.935 0.092 !       0.63 eA-3
Q126 0.749 1.002 0.088 !       0.62 eA-3
Q127 0.459 0.127 0.473 !       0.61 eA-3
Q128 0.106 0.600 0.413 !       0.60 eA-3
Q129 0.915 0.715 0.337 !       0.60 eA-3
Q130 0.289 0.191 0.300 !       0.59 eA-3
Q131 0.903 0.375 0.284 !       0.59 eA-3
Q132 0.475 0.927 0.358 !       0.57 eA-3
Q133 0.330 0.863 0.061 !       0.57 eA-3
Q134 0.749 0.127 0.375 !       0.56 eA-3
Q135 0.439 0.062 0.503 !       0.55 eA-3
Q136 0.688 0.161 0.422 !       0.55 eA-3
Q137 0.922 0.155 0.289 !       0.54 eA-3
Q138 0.302 0.282 0.439 !       0.54 eA-3
Q139 0.455 0.683 0.421 !       0.54 eA-3
Q140 0.308 0.363 0.297 !       0.54 eA-3
Q141 0.164 0.564 0.357 !       0.53 eA-3
Q142 0.312 0.188 0.444 !       0.53 eA-3
Q143 0.923 0.919 0.491 !       0.53 eA-3
Q144 0.112 0.621 0.345 !       0.53 eA-3
Q145 0.510 0.131 0.142 !       0.52 eA-3
Q146 0.938 0.656 0.373 !       0.52 eA-3
Q147 0.446 0.721 0.201 !       0.52 eA-3
Q148 0.126 0.073 0.482 !       0.51 eA-3
Q149 0.036 0.589 0.070 !       0.51 eA-3
Q150 0.092 0.730 0.387 !       0.51 eA-3
Q151 0.077 0.526 0.375 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 426 103 ' '
2 0.500 0.500 1.000 271 72 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/EtOH'
_exptl_crystal_preparation       Luminescent
