# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_3_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2161361'
loop_
_audit_author_name
_audit_author_address
Dongdong
;Wuhan university of science and technology
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C23 H36 N2 S2, C60 H60 N40 O20'
_chemical_formula_sum            'C83 H96 Cl2 N42 O20 S2'
_chemical_formula_weight         2137.03
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3521(10)
_cell_length_b                   18.5203(12)
_cell_length_c                   37.775(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.165(3)
_cell_angle_gamma                90
_cell_volume                     12121.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      51.078
_cell_measurement_theta_min      3.166
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1571 before and 0.0927 after correction.
The Ratio of minimum to maximum transmission is 0.8519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            127466
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        51.387
_diffrn_reflns_theta_max         51.386
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12652
_reflns_number_total             19973
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         19973
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+50.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2385
_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
 N2-C22
 1.51 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
S1 \\sim S2 \\sim N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C23 \\sim N2 \\sim C22 \\sim C15: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 S1, S2, N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C16, C17, C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C23, C22, N2, C21, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 C23(H23A,H23B,H23C)
5.b Ternary CH refined with riding coordinates:
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
5.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C21(H21A,H21B),
 C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,
 H50B), C74(H74A,H74B), C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B),
 C82(H82A,H82B), C84(H84A,H84B), C86(H86A,H86B), C88(H88A,H88B), C90(H90A,H90B),
  C92(H92A,H92B)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3889(2) 0.4077(2) 0.04496(10) 0.1752(15) Uani 1 1 d . . . . .
Cl2 Cl 0.7440(4) 0.6622(4) -0.00053(17) 0.295(3) Uani 1 1 d . . . . .
S1 S 0.49123(12) 0.63201(12) 0.21638(5) 0.0821(6) Uani 1 1 d . U . . .
S2 S 0.74334(13) 0.48917(12) 0.33502(7) 0.0980(7) Uani 1 1 d . U . . .
N1 N 0.6810(4) 0.5502(4) 0.20235(16) 0.0918(16) Uani 1 1 d . U . . .
N2 N 0.6495(7) 0.3146(4) 0.3324(3) 0.150(2) Uani 1 1 d D U . . .
C1 C 0.7510(6) 0.5531(7) 0.1823(3) 0.138(4) Uani 1 1 d . U . . .
H1A H 0.739171 0.576491 0.159348 0.206 Uiso 1 1 calc R U . . .
H1B H 0.769714 0.503940 0.178379 0.206 Uiso 1 1 calc R U . . .
H1C H 0.790935 0.580770 0.195685 0.206 Uiso 1 1 calc R U . . .
C2 C 0.6198(6) 0.5083(6) 0.1814(3) 0.128(3) Uani 1 1 d . U . . .
H2A H 0.569850 0.515445 0.191817 0.192 Uiso 1 1 calc R U . . .
H2B H 0.632929 0.456835 0.181925 0.192 Uiso 1 1 calc R U . . .
H2C H 0.616628 0.525340 0.156797 0.192 Uiso 1 1 calc R U . . .
C3 C 0.7008(7) 0.5136(7) 0.2367(2) 0.138(4) Uani 1 1 d . U . . .
H3A H 0.738329 0.542845 0.250701 0.207 Uiso 1 1 calc R U . . .
H3B H 0.723115 0.466032 0.232209 0.207 Uiso 1 1 calc R U . . .
H3C H 0.654006 0.507661 0.249782 0.207 Uiso 1 1 calc R U . . .
C4 C 0.6512(5) 0.6276(5) 0.2072(2) 0.0876(18) Uani 1 1 d . U . . .
H4A H 0.694406 0.658115 0.216675 0.105 Uiso 1 1 calc R U . . .
H4B H 0.633882 0.647155 0.183663 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5871(4) 0.6331(4) 0.23102(17) 0.0698(15) Uani 1 1 d . U . . .
C6 C 0.5945(4) 0.6407(3) 0.26693(16) 0.0597(14) Uani 1 1 d . U . . .
H6 H 0.642901 0.642885 0.279892 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5216(4) 0.6451(3) 0.28331(16) 0.0565(12) Uani 1 1 d . U . . .
C8 C 0.4593(4) 0.6418(4) 0.25851(19) 0.0722(16) Uani 1 1 d . U . . .
C9 C 0.3765(5) 0.6421(5) 0.2645(3) 0.108(3) Uani 1 1 d . U . . .
H9A H 0.347235 0.651703 0.242057 0.162 Uiso 1 1 calc R U . . .
H9B H 0.365527 0.679858 0.281685 0.162 Uiso 1 1 calc R U . . .
H9C H 0.361514 0.595032 0.273722 0.162 Uiso 1 1 calc R U . . .
C10 C 0.5166(4) 0.6527(4) 0.32168(17) 0.0636(14) Uani 1 1 d . U . . .
C11 C 0.4593(5) 0.7025(4) 0.33863(19) 0.0796(17) Uani 1 1 d . U . . .
H11A H 0.460498 0.751458 0.328196 0.096 Uiso 1 1 calc R U . . .
H11B H 0.406155 0.683120 0.335613 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4866(5) 0.7036(5) 0.3771(2) 0.0906(19) Uani 1 1 d . U . . .
H12A H 0.442551 0.696233 0.392208 0.109 Uiso 1 1 calc R U . . .
H12B H 0.510638 0.750838 0.383149 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5458(5) 0.6428(4) 0.38315(19) 0.0898(19) Uani 1 1 d . U . . .
H13A H 0.593320 0.660845 0.395943 0.108 Uiso 1 1 calc R U . . .
H13B H 0.524222 0.602846 0.396907 0.108 Uiso 1 1 calc R U . . .
C14 C 0.5623(4) 0.6183(4) 0.34615(18) 0.0708(15) Uani 1 1 d . U . . .
C15 C 0.5665(8) 0.3180(6) 0.3438(3) 0.151(2) Uani 1 1 d . U . . .
H15A H 0.563604 0.351027 0.363890 0.227 Uiso 1 1 calc R U . . .
H15B H 0.549996 0.269648 0.350741 0.227 Uiso 1 1 calc R U . . .
H15C H 0.532652 0.335317 0.323940 0.227 Uiso 1 1 calc R U . . .
C16 C 0.6178(4) 0.5603(4) 0.33919(18) 0.0683(14) Uani 1 1 d . U . . .
C17 C 0.5974(5) 0.4916(4) 0.32457(19) 0.0772(17) Uani 1 1 d . U . . .
H17 H 0.545717 0.478590 0.317762 0.093 Uiso 1 1 calc R U . . .
C18 C 0.6586(5) 0.4460(4) 0.3212(2) 0.0890(18) Uani 1 1 d . U . . .
C19 C 0.6961(5) 0.5667(4) 0.3469(2) 0.0840(18) Uani 1 1 d . U . . .
C20 C 0.7391(6) 0.6291(5) 0.3600(3) 0.133(4) Uani 1 1 d . U . . .
H20A H 0.790544 0.613872 0.369059 0.199 Uiso 1 1 calc R U . . .
H20B H 0.711782 0.651804 0.379059 0.199 Uiso 1 1 calc R U . . .
H20C H 0.744082 0.663733 0.340622 0.199 Uiso 1 1 calc R U . . .
C21 C 0.6627(7) 0.3719(5) 0.3056(3) 0.117(2) Uani 1 1 d . U . . .
H21A H 0.623431 0.367446 0.285734 0.141 Uiso 1 1 calc R U . . .
H21B H 0.714125 0.364825 0.296039 0.141 Uiso 1 1 calc R U . . .
C22 C 0.6561(8) 0.2393(5) 0.3177(3) 0.156(2) Uani 1 1 d D U . . .
H22A H 0.621428 0.206872 0.329763 0.233 Uiso 1 1 calc R U . . .
H22B H 0.709359 0.222282 0.321448 0.233 Uiso 1 1 calc R U . . .
H22C H 0.641661 0.239728 0.292209 0.233 Uiso 1 1 calc R U . . .
C23 C 0.7085(8) 0.3108(6) 0.3627(3) 0.151(2) Uani 1 1 d . U . . .
H23A H 0.759760 0.301510 0.354014 0.227 Uiso 1 1 d R U . . .
H23B H 0.695780 0.272930 0.379544 0.227 Uiso 1 1 d R U . . .
H23C H 0.708470 0.357840 0.374594 0.227 Uiso 1 1 d R U . . .
O1 O 0.9565(2) 0.5908(2) 0.18057(11) 0.0562(10) Uani 1 1 d . . . . .
O2 O 0.9980(2) 0.62525(19) 0.28897(11) 0.0523(10) Uani 1 1 d . . . . .
O3 O 0.9284(2) 0.6963(2) 0.38669(10) 0.0509(10) Uani 1 1 d . . . . .
O4 O 0.7503(2) 0.7882(2) 0.43927(10) 0.0492(9) Uani 1 1 d . . . . .
O5 O 0.5355(2) 0.8695(2) 0.43118(10) 0.0503(10) Uani 1 1 d . . . . .
O6 O 0.3815(2) 0.9062(2) 0.36014(10) 0.0520(10) Uani 1 1 d . . . . .
O7 O 0.3455(2) 0.8713(2) 0.25377(11) 0.0589(11) Uani 1 1 d . . . . .
O8 O 0.4238(2) 0.8097(2) 0.16154(11) 0.0586(11) Uani 1 1 d . . . . .
O9 O 0.6041(2) 0.7071(2) 0.10487(12) 0.0639(12) Uani 1 1 d . . . . .
O10 O 0.8114(2) 0.6233(2) 0.10459(10) 0.0492(9) Uani 1 1 d . . . . .
O11 O 0.6674(2) 0.3361(2) 0.14358(12) 0.0605(11) Uani 1 1 d . . . . .
O12 O 0.4553(2) 0.4111(2) 0.13398(15) 0.0750(14) Uani 1 1 d . . . . .
O13 O 0.8679(3) 0.3220(2) 0.31607(12) 0.0663(12) Uani 1 1 d . . . . .
O14 O 0.2832(3) 0.5186(2) 0.18968(13) 0.0734(13) Uani 1 1 d . . . . .
O15 O 0.7945(3) 0.3913(2) 0.41444(14) 0.0811(15) Uani 1 1 d . . . . .
O16 O 0.1828(2) 0.5843(2) 0.27537(10) 0.0524(10) Uani 1 1 d . . . . .
O17 O 0.6175(3) 0.4836(2) 0.46241(12) 0.0688(13) Uani 1 1 d . . . . .
O18 O 0.2392(3) 0.6070(2) 0.38157(12) 0.0667(12) Uani 1 1 d . . . . .
O19 O 0.4032(3) 0.5689(2) 0.45117(12) 0.0645(12) Uani 1 1 d . . . . .
O20 O 0.8282(3) 0.2943(2) 0.21143(12) 0.0720(13) Uani 1 1 d . . . . .
N3 N 0.7282(3) 0.5525(3) 0.47019(14) 0.0585(13) Uani 1 1 d . . . . .
N4 N 0.6162(3) 0.6024(2) 0.48115(13) 0.0481(11) Uani 1 1 d . . . . .
N5 N 0.4867(3) 0.6524(2) 0.47801(13) 0.0479(11) Uani 1 1 d . . . . .
N6 N 0.3729(3) 0.6898(2) 0.45562(12) 0.0468(11) Uani 1 1 d . . . . .
N7 N 0.2729(3) 0.7141(2) 0.40975(12) 0.0465(11) Uani 1 1 d . . . . .
N8 N 0.2143(2) 0.7179(2) 0.35576(12) 0.0432(11) Uani 1 1 d . . . . .
N9 N 0.1831(2) 0.7041(2) 0.29254(12) 0.0436(11) Uani 1 1 d . . . . .
N10 N 0.1929(3) 0.6779(2) 0.23578(12) 0.0457(11) Uani 1 1 d . . . . .
N11 N 0.2498(3) 0.6375(2) 0.18177(12) 0.0479(11) Uani 1 1 d . . . . .
N12 N 0.3286(3) 0.5870(2) 0.14434(13) 0.0466(11) Uani 1 1 d . . . . .
N13 N 0.4299(2) 0.5272(2) 0.11440(13) 0.0493(12) Uani 1 1 d . . . . .
N14 N 0.5361(3) 0.4732(3) 0.09738(15) 0.0552(13) Uani 1 1 d . . . . .
N15 N 0.6647(2) 0.4220(2) 0.09956(13) 0.0487(12) Uani 1 1 d . . . . .
N16 N 0.7784(2) 0.3886(2) 0.12362(12) 0.0435(11) Uani 1 1 d . . . . .
N17 N 0.8808(3) 0.3616(2) 0.16755(13) 0.0484(11) Uani 1 1 d . . . . .
N18 N 0.9387(3) 0.3615(2) 0.22093(12) 0.0508(12) Uani 1 1 d . . . . .
N19 N 0.9565(3) 0.3847(2) 0.28396(12) 0.0478(11) Uani 1 1 d . . . . .
N20 N 0.9426(3) 0.4144(2) 0.34054(12) 0.0464(11) Uani 1 1 d . . . . .
N21 N 0.9023(3) 0.4531(2) 0.39787(13) 0.0522(12) Uani 1 1 d . . . . .
N22 N 0.8328(3) 0.4998(3) 0.43966(14) 0.0596(14) Uani 1 1 d . . . . .
N23 N 0.8856(3) 0.6196(2) 0.42948(12) 0.0444(11) Uani 1 1 d . . . . .
N24 N 0.9527(2) 0.5737(2) 0.38582(12) 0.0422(10) Uani 1 1 d . . . . .
N25 N 0.9993(3) 0.5329(2) 0.32975(12) 0.0443(11) Uani 1 1 d . . . . .
N26 N 1.0061(3) 0.5041(2) 0.27313(12) 0.0443(11) Uani 1 1 d . . . . .
N27 N 0.9837(3) 0.4841(2) 0.20979(12) 0.0435(11) Uani 1 1 d . . . . .
N28 N 0.9336(2) 0.4796(2) 0.15409(12) 0.0416(10) Uani 1 1 d . . . . .
N29 N 0.8362(2) 0.5013(2) 0.10672(12) 0.0418(10) Uani 1 1 d . . . . .
N30 N 0.7219(2) 0.5376(2) 0.08507(12) 0.0439(11) Uani 1 1 d . . . . .
N31 N 0.5943(2) 0.5895(2) 0.08606(12) 0.0451(11) Uani 1 1 d . . . . .
N32 N 0.4889(2) 0.6443(2) 0.10453(12) 0.0428(10) Uani 1 1 d . . . . .
N33 N 0.3859(2) 0.7036(2) 0.13348(12) 0.0430(11) Uani 1 1 d . . . . .
N34 N 0.3074(2) 0.7538(2) 0.17126(12) 0.0441(11) Uani 1 1 d . . . . .
N35 N 0.2579(3) 0.7929(2) 0.22658(12) 0.0472(11) Uani 1 1 d . . . . .
N36 N 0.2496(3) 0.8170(2) 0.28430(12) 0.0449(11) Uani 1 1 d . . . . .
N37 N 0.2733(3) 0.8353(2) 0.34710(12) 0.0433(11) Uani 1 1 d . . . . .
N38 N 0.3259(2) 0.8351(2) 0.40218(12) 0.0422(10) Uani 1 1 d . . . . .
N39 N 0.4257(2) 0.8109(2) 0.44779(12) 0.0423(10) Uani 1 1 d . . . . .
N40 N 0.5399(2) 0.7718(2) 0.46894(12) 0.0418(10) Uani 1 1 d . . . . .
N41 N 0.6689(2) 0.7226(2) 0.47374(11) 0.0427(10) Uani 1 1 d . . . . .
N42 N 0.7803(2) 0.6728(2) 0.45960(12) 0.0449(11) Uani 1 1 d . . . . .
C30 C 0.9176(4) 0.3681(3) 0.31397(16) 0.0525(15) Uani 1 1 d . . . . .
C31 C 0.9347(4) 0.3946(3) 0.37710(16) 0.0542(15) Uani 1 1 d . . . . .
H31A H 0.986003 0.381213 0.387889 0.065 Uiso 1 1 calc R U . . .
H31B H 0.900817 0.351710 0.378076 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8389(4) 0.4424(3) 0.41700(18) 0.0622(17) Uani 1 1 d . . . . .
C34 C 0.7845(4) 0.4943(3) 0.47009(19) 0.070(2) Uani 1 1 d . . . . .
H34A H 0.757204 0.447365 0.469319 0.084 Uiso 1 1 calc R U . . .
H34B H 0.817572 0.496162 0.492268 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6507(4) 0.5404(3) 0.47066(16) 0.0540(15) Uani 1 1 d . . . . .
C36 C 0.5382(3) 0.6001(3) 0.49482(17) 0.0563(16) Uani 1 1 d . . . . .
H36A H 0.516330 0.551153 0.490955 0.068 Uiso 1 1 calc R U . . .
H36B H 0.542086 0.609176 0.520684 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4193(4) 0.6314(3) 0.46064(15) 0.0509(14) Uani 1 1 d . . . . .
C38 C 0.2918(3) 0.6838(3) 0.44428(15) 0.0517(15) Uani 1 1 d . . . . .
H38A H 0.277090 0.632130 0.444014 0.062 Uiso 1 1 calc R U . . .
H38B H 0.260669 0.708457 0.461857 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2422(3) 0.6727(3) 0.38227(15) 0.0495(14) Uani 1 1 d . . . . .
C40 C 0.1593(3) 0.6940(3) 0.32842(14) 0.0493(14) Uani 1 1 d . . . . .
H40A H 0.110306 0.720375 0.330975 0.059 Uiso 1 1 calc R U . . .
H40B H 0.148916 0.642068 0.332064 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1861(3) 0.6488(3) 0.26851(15) 0.0438(13) Uani 1 1 d . . . . .
C42 C 0.1830(3) 0.6358(3) 0.20341(15) 0.0523(15) Uani 1 1 d . . . . .
H42A H 0.137637 0.654397 0.189211 0.063 Uiso 1 1 calc R U . . .
H42B H 0.172178 0.585075 0.209708 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2868(4) 0.5751(3) 0.17340(17) 0.0535(15) Uani 1 1 d . . . . .
C44 C 0.3485(3) 0.5276(3) 0.12172(18) 0.0574(16) Uani 1 1 d . . . . .
H44A H 0.317209 0.530906 0.099044 0.069 Uiso 1 1 calc R U . . .
H44B H 0.335405 0.481563 0.133265 0.069 Uiso 1 1 calc R U . . .
C45 C 0.4721(3) 0.4639(3) 0.11691(19) 0.0572(16) Uani 1 1 d . . . . .
C46 C 0.5846(3) 0.4120(3) 0.0878(2) 0.0606(17) Uani 1 1 d . . . . .
H46A H 0.564918 0.367331 0.098517 0.073 Uiso 1 1 calc R U . . .
H46B H 0.580908 0.405831 0.061703 0.073 Uiso 1 1 calc R U . . .
C47 C 0.6995(3) 0.3769(3) 0.12391(16) 0.0469(14) Uani 1 1 d . . . . .
C48 C 0.8309(3) 0.3344(3) 0.13840(17) 0.0529(15) Uani 1 1 d . . . . .
H48A H 0.863258 0.316295 0.119517 0.064 Uiso 1 1 calc R U . . .
H48B H 0.800631 0.293182 0.146915 0.064 Uiso 1 1 calc R U . . .
C49 C 0.8778(4) 0.3357(3) 0.20118(17) 0.0551(15) Uani 1 1 d . . . . .
C50 C 0.9611(4) 0.3323(3) 0.25555(16) 0.0571(16) Uani 1 1 d . . . . .
H50A H 1.014637 0.313997 0.255300 0.069 Uiso 1 1 calc R U . . .
H50B H 0.927150 0.290842 0.260399 0.069 Uiso 1 1 calc R U . . .
C51 C 1.0105(3) 0.4556(3) 0.33093(14) 0.0427(13) Uani 1 1 d . . . . .
H51 H 1.057680 0.441938 0.345861 0.051 Uiso 1 1 calc R U . . .
C52 C 1.0182(3) 0.4359(3) 0.29154(15) 0.0447(13) Uani 1 1 d . . . . .
H52 H 1.069898 0.414781 0.287305 0.054 Uiso 1 1 calc R U . . .
C53 C 0.9480(3) 0.5131(3) 0.41077(15) 0.0513(15) Uani 1 1 d . . . . .
H53 H 1.000458 0.497204 0.419949 0.062 Uiso 1 1 calc R U . . .
C54 C 0.9009(3) 0.5454(3) 0.44080(15) 0.0513(14) Uani 1 1 d . . . . .
H54 H 0.930071 0.543207 0.464361 0.062 Uiso 1 1 calc R U . . .
C55 C 0.7501(3) 0.6225(3) 0.48505(15) 0.0491(14) Uani 1 1 d . . . . .
H55 H 0.785778 0.617513 0.506632 0.059 Uiso 1 1 calc R U . . .
C56 C 0.6721(3) 0.6566(3) 0.49396(15) 0.0451(13) Uani 1 1 d . . . . .
H56 H 0.669261 0.665747 0.519946 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4850(3) 0.7274(3) 0.48773(15) 0.0452(13) Uani 1 1 d . . . . .
H57 H 0.490715 0.734428 0.513991 0.054 Uiso 1 1 calc R U . . .
C58 C 0.4066(3) 0.7537(3) 0.47218(14) 0.0419(12) Uani 1 1 d . . . . .
H58 H 0.373990 0.772384 0.491179 0.050 Uiso 1 1 calc R U . . .
C59 C 0.2574(3) 0.7906(3) 0.40437(14) 0.0442(13) Uani 1 1 d . . . . .
H59 H 0.222271 0.809875 0.422256 0.053 Uiso 1 1 calc R U . . .
C60 C 0.2191(3) 0.7932(3) 0.36656(14) 0.0438(13) Uani 1 1 d . . . . .
H60 H 0.167065 0.816450 0.366143 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1814(3) 0.7737(3) 0.27575(14) 0.0442(13) Uani 1 1 d . . . . .
H61 H 0.132814 0.800580 0.280097 0.053 Uiso 1 1 calc R U . . .
C62 C 0.1878(3) 0.7556(3) 0.23556(15) 0.0449(13) Uani 1 1 d . . . . .
H62 H 0.141755 0.773002 0.220899 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2624(3) 0.6948(3) 0.15639(14) 0.0445(13) Uani 1 1 d . . . . .
H63 H 0.212956 0.711662 0.144233 0.053 Uiso 1 1 calc R U . . .
C64 C 0.3165(3) 0.6588(3) 0.13019(15) 0.0437(13) Uani 1 1 d . . . . .
H64 H 0.293162 0.657997 0.105378 0.052 Uiso 1 1 calc R U . . .
C65 C 0.4600(3) 0.5766(3) 0.08895(15) 0.0446(13) Uani 1 1 d . . . . .
H65 H 0.421890 0.585405 0.068583 0.054 Uiso 1 1 calc R U . . .
C66 C 0.5332(3) 0.5383(3) 0.07687(16) 0.0492(14) Uani 1 1 d . . . . .
H66 H 0.529407 0.527871 0.050850 0.059 Uiso 1 1 calc R U . . .
C67 C 0.7199(3) 0.4606(3) 0.07873(15) 0.0463(13) Uani 1 1 d . . . . .
H67 H 0.712913 0.449009 0.052897 0.056 Uiso 1 1 calc R U . . .
C68 C 0.7984(3) 0.4347(3) 0.09478(14) 0.0414(12) Uani 1 1 d . . . . .
H68 H 0.828662 0.408379 0.077053 0.050 Uiso 1 1 calc R U . . .
C69 C 0.9490(3) 0.4044(3) 0.16297(15) 0.0439(13) Uani 1 1 d . . . . .
H69 H 0.983772 0.381420 0.145983 0.053 Uiso 1 1 calc R U . . .
C70 C 0.9868(3) 0.4078(3) 0.20066(15) 0.0443(13) Uani 1 1 d . . . . .
H70 H 1.041242 0.389927 0.201293 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9230(3) 0.6360(3) 0.39922(15) 0.0449(13) Uani 1 1 d . . . . .
C74 C 0.8620(3) 0.6756(3) 0.45303(16) 0.0496(14) Uani 1 1 d . . . . .
H74A H 0.873733 0.723214 0.442664 0.060 Uiso 1 1 calc R U . . .
H74B H 0.892309 0.671354 0.475902 0.060 Uiso 1 1 calc R U . . .
C75 C 0.7354(3) 0.7335(3) 0.45570(14) 0.0407(12) Uani 1 1 d . . . . .
C76 C 0.6190(3) 0.7822(3) 0.48282(15) 0.0456(13) Uani 1 1 d . . . . .
H76A H 0.619549 0.786879 0.508936 0.055 Uiso 1 1 calc R U . . .
H76B H 0.639330 0.827617 0.473184 0.055 Uiso 1 1 calc R U . . .
C77 C 0.5034(3) 0.8222(3) 0.44783(14) 0.0418(13) Uani 1 1 d . . . . .
C78 C 0.3706(3) 0.8617(3) 0.43284(15) 0.0444(13) Uani 1 1 d . . . . .
H78A H 0.398399 0.905867 0.426022 0.053 Uiso 1 1 calc R U . . .
H78B H 0.334938 0.875468 0.451257 0.053 Uiso 1 1 calc R U . . .
C79 C 0.3320(3) 0.8634(3) 0.36882(16) 0.0450(13) Uani 1 1 d . . . . .
C80 C 0.2515(4) 0.8679(3) 0.31342(14) 0.0479(14) Uani 1 1 d . . . . .
H80A H 0.288477 0.906945 0.308658 0.057 Uiso 1 1 calc R U . . .
H80B H 0.199773 0.890047 0.314712 0.057 Uiso 1 1 calc R U . . .
C81 C 0.2900(3) 0.8316(3) 0.25463(15) 0.0479(14) Uani 1 1 d . . . . .
C82 C 0.2735(4) 0.8119(3) 0.19032(15) 0.0501(14) Uani 1 1 d . . . . .
H82A H 0.224563 0.826505 0.177589 0.060 Uiso 1 1 calc R U . . .
H82B H 0.308796 0.853912 0.190663 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3776(3) 0.7610(3) 0.15609(15) 0.0456(13) Uani 1 1 d . . . . .
C84 C 0.4399(3) 0.7075(3) 0.10558(16) 0.0506(14) Uani 1 1 d . . . . .
H84A H 0.410786 0.712707 0.082441 0.061 Uiso 1 1 calc R U . . .
H84B H 0.472695 0.750906 0.109258 0.061 Uiso 1 1 calc R U . . .
C85 C 0.5669(3) 0.6534(3) 0.09889(14) 0.0441(13) Uani 1 1 d . . . . .
C86 C 0.6672(3) 0.5872(3) 0.06854(16) 0.0533(15) Uani 1 1 d . . . . .
H86A H 0.656915 0.572957 0.043464 0.064 Uiso 1 1 calc R U . . .
H86B H 0.690156 0.636143 0.068828 0.064 Uiso 1 1 calc R U . . .
C87 C 0.7922(3) 0.5607(3) 0.09937(14) 0.0422(13) Uani 1 1 d . . . . .
C88 C 0.9177(3) 0.5055(3) 0.11818(14) 0.0446(13) Uani 1 1 d . . . . .
H88A H 0.948014 0.476564 0.101825 0.053 Uiso 1 1 calc R U . . .
H88B H 0.934994 0.556268 0.116674 0.053 Uiso 1 1 calc R U . . .
C89 C 0.9579(3) 0.5246(3) 0.18169(15) 0.0437(13) Uani 1 1 d . . . . .
C90 C 1.0339(3) 0.5152(3) 0.23767(14) 0.0467(13) Uani 1 1 d . . . . .
H90A H 1.038757 0.567704 0.233347 0.056 Uiso 1 1 calc R U . . .
H90B H 1.085885 0.493588 0.236703 0.056 Uiso 1 1 calc R U . . .
C91 C 1.0006(3) 0.5612(3) 0.29679(15) 0.0442(13) Uani 1 1 d . . . . .
C92 C 1.0136(3) 0.5777(3) 0.36122(15) 0.0482(14) Uani 1 1 d . . . . .
H92A H 1.062723 0.562340 0.373542 0.058 Uiso 1 1 calc R U . . .
H92B H 1.019632 0.628483 0.353747 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.724(8) . ?
S1 C8 1.723(7) . ?
S2 C18 1.729(9) . ?
S2 C19 1.725(8) . ?
N1 C1 1.468(10) . ?
N1 C2 1.505(11) . ?
N1 C3 1.487(11) . ?
N1 C4 1.539(10) . ?
N2 C15 1.526(15) . ?
N2 C21 1.492(12) . ?
N2 C22 1.5092(10) . ?
N2 C23 1.496(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.473(10) . ?
C5 C6 1.363(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.439(8) . ?
C7 C8 1.392(9) . ?
C7 C10 1.464(8) . ?
C8 C9 1.467(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(9) . ?
C10 C14 1.345(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.534(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(9) . ?
C14 C16 1.476(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.423(10) . ?
C16 C19 1.379(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(10) . ?
C18 C21 1.495(11) . ?
C19 C20 1.446(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9802 . ?
C23 H23B 0.9798 . ?
C23 H23C 0.9798 . ?
O1 C89 1.228(6) . ?
O2 C91 1.223(6) . ?
O3 C73 1.218(6) . ?
O4 C75 1.223(6) . ?
O5 C77 1.231(6) . ?
O6 C79 1.228(6) . ?
O7 C81 1.214(6) . ?
O8 C83 1.216(6) . ?
O9 C85 1.199(6) . ?
O10 C87 1.220(6) . ?
O11 C47 1.216(7) . ?
O12 C45 1.215(7) . ?
O13 C30 1.219(7) . ?
O14 C43 1.217(7) . ?
O15 C32 1.221(8) . ?
O16 C41 1.224(6) . ?
O17 C35 1.230(7) . ?
O18 C39 1.218(7) . ?
O19 C37 1.239(7) . ?
O20 C49 1.232(7) . ?
N3 C34 1.454(7) . ?
N3 C35 1.364(8) . ?
N3 C55 1.455(7) . ?
N4 C35 1.363(7) . ?
N4 C36 1.476(7) . ?
N4 C56 1.460(7) . ?
N5 C36 1.441(7) . ?
N5 C37 1.366(7) . ?
N5 C57 1.438(7) . ?
N6 C37 1.356(7) . ?
N6 C38 1.453(7) . ?
N6 C58 1.447(7) . ?
N7 C38 1.441(7) . ?
N7 C39 1.374(7) . ?
N7 C59 1.454(7) . ?
N8 C39 1.372(7) . ?
N8 C40 1.436(7) . ?
N8 C60 1.455(7) . ?
N9 C40 1.451(7) . ?
N9 C41 1.372(7) . ?
N9 C61 1.436(7) . ?
N10 C41 1.360(7) . ?
N10 C42 1.452(7) . ?
N10 C62 1.442(7) . ?
N11 C42 1.455(7) . ?
N11 C43 1.367(7) . ?
N11 C63 1.455(7) . ?
N12 C43 1.366(7) . ?
N12 C44 1.447(7) . ?
N12 C64 1.444(7) . ?
N13 C44 1.455(7) . ?
N13 C45 1.383(7) . ?
N13 C65 1.445(7) . ?
N14 C45 1.377(8) . ?
N14 C46 1.469(7) . ?
N14 C66 1.432(7) . ?
N15 C46 1.449(7) . ?
N15 C47 1.359(7) . ?
N15 C67 1.458(7) . ?
N16 C47 1.388(7) . ?
N16 C48 1.447(7) . ?
N16 C68 1.441(7) . ?
N17 C48 1.452(7) . ?
N17 C49 1.361(8) . ?
N17 C69 1.444(7) . ?
N18 C49 1.346(8) . ?
N18 C50 1.449(7) . ?
N18 C70 1.446(7) . ?
N19 C30 1.386(7) . ?
N19 C50 1.453(7) . ?
N19 C52 1.447(7) . ?
N20 C30 1.372(7) . ?
N20 C31 1.443(7) . ?
N20 C51 1.467(7) . ?
N21 C31 1.467(7) . ?
N21 C32 1.364(8) . ?
N21 C53 1.435(8) . ?
N22 C32 1.372(8) . ?
N22 C34 1.463(7) . ?
N22 C54 1.451(8) . ?
N23 C54 1.459(7) . ?
N23 C73 1.378(7) . ?
N23 C74 1.442(7) . ?
N24 C53 1.471(7) . ?
N24 C73 1.372(7) . ?
N24 C92 1.448(6) . ?
N25 C51 1.446(6) . ?
N25 C91 1.352(7) . ?
N25 C92 1.459(7) . ?
N26 C52 1.452(7) . ?
N26 C90 1.463(7) . ?
N26 C91 1.391(7) . ?
N27 C70 1.455(7) . ?
N27 C89 1.355(7) . ?
N27 C90 1.448(7) . ?
N28 C69 1.453(7) . ?
N28 C88 1.450(7) . ?
N28 C89 1.382(7) . ?
N29 C68 1.457(7) . ?
N29 C87 1.359(7) . ?
N29 C88 1.459(6) . ?
N30 C67 1.445(7) . ?
N30 C86 1.438(7) . ?
N30 C87 1.375(7) . ?
N31 C66 1.451(7) . ?
N31 C85 1.374(7) . ?
N31 C86 1.461(7) . ?
N32 C65 1.463(7) . ?
N32 C84 1.448(7) . ?
N32 C85 1.392(7) . ?
N33 C64 1.463(7) . ?
N33 C83 1.375(7) . ?
N33 C84 1.451(7) . ?
N34 C63 1.439(7) . ?
N34 C82 1.439(7) . ?
N34 C83 1.382(7) . ?
N35 C62 1.455(7) . ?
N35 C81 1.371(7) . ?
N35 C82 1.454(7) . ?
N36 C61 1.452(7) . ?
N36 C80 1.447(7) . ?
N36 C81 1.381(7) . ?
N37 C60 1.452(6) . ?
N37 C79 1.374(7) . ?
N37 C80 1.440(7) . ?
N38 C59 1.452(6) . ?
N38 C78 1.446(7) . ?
N38 C79 1.375(7) . ?
N39 C58 1.454(6) . ?
N39 C77 1.364(6) . ?
N39 C78 1.435(7) . ?
N40 C57 1.469(6) . ?
N40 C76 1.454(7) . ?
N40 C77 1.360(7) . ?
N41 C56 1.441(7) . ?
N41 C75 1.386(6) . ?
N41 C76 1.455(6) . ?
N42 C55 1.456(7) . ?
N42 C74 1.454(7) . ?
N42 C75 1.372(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C52 1.545(7) . ?
C52 H52 1.0000 . ?
C53 H53 1.0000 . ?
C53 C54 1.554(8) . ?
C54 H54 1.0000 . ?
C55 H55 1.0000 . ?
C55 C56 1.548(7) . ?
C56 H56 1.0000 . ?
C57 H57 1.0000 . ?
C57 C58 1.531(8) . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?
C59 C60 1.542(8) . ?
C60 H60 1.0000 . ?
C61 H61 1.0000 . ?
C61 C62 1.564(7) . ?
C62 H62 1.0000 . ?
C63 H63 1.0000 . ?
C63 C64 1.552(7) . ?
C64 H64 1.0000 . ?
C65 H65 1.0000 . ?
C65 C66 1.545(7) . ?
C66 H66 1.0000 . ?
C67 H67 1.0000 . ?
C67 C68 1.537(7) . ?
C68 H68 1.0000 . ?
C69 H69 1.0000 . ?
C69 C70 1.536(8) . ?
C70 H70 1.0000 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

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
C8 S1 C5 93.2(3) . . ?
C19 S2 C18 93.2(4) . . ?
C1 N1 C2 109.1(7) . . ?
C1 N1 C3 108.0(8) . . ?
C1 N1 C4 108.7(7) . . ?
C2 N1 C4 108.1(7) . . ?
C3 N1 C2 110.3(8) . . ?
C3 N1 C4 112.6(6) . . ?
C21 N2 C15 110.2(10) . . ?
C21 N2 C22 113.0(8) . . ?
C21 N2 C23 115.3(10) . . ?
C22 N2 C15 103.5(10) . . ?
C23 N2 C15 113.8(10) . . ?
C23 N2 C22 100.1(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 N1 114.0(7) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 S1 123.4(5) . . ?
C6 C5 S1 110.9(5) . . ?
C6 C5 C4 125.7(7) . . ?
C5 C6 H6 123.3 . . ?
C5 C6 C7 113.4(6) . . ?
C7 C6 H6 123.3 . . ?
C6 C7 C10 122.2(6) . . ?
C8 C7 C6 112.1(6) . . ?
C8 C7 C10 125.7(6) . . ?
C7 C8 S1 110.4(5) . . ?
C7 C8 C9 128.8(7) . . ?
C9 C8 S1 120.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C11 123.4(6) . . ?
C14 C10 C7 124.7(6) . . ?
C14 C10 C11 111.8(6) . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 C10 103.7(6) . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C11 C12 C13 107.9(6) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 104.0(6) . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C10 C14 C13 111.0(6) . . ?
C10 C14 C16 126.1(6) . . ?
C16 C14 C13 122.8(6) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 124.6(7) . . ?
C19 C16 C14 123.0(7) . . ?
C19 C16 C17 112.4(7) . . ?
C16 C17 H17 122.9 . . ?
C18 C17 C16 114.2(8) . . ?
C18 C17 H17 122.9 . . ?
C17 C18 S2 109.7(6) . . ?
C17 C18 C21 131.1(9) . . ?
C21 C18 S2 119.0(7) . . ?
C16 C19 S2 110.5(6) . . ?
C16 C19 C20 128.7(8) . . ?
C20 C19 S2 120.7(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C18 112.0(8) . . ?
N2 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C18 C21 H21A 109.2 . . ?
C18 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 110.3 . . ?
N2 C23 H23B 111.2 . . ?
N2 C23 H23C 106.9 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 N3 C55 119.9(6) . . ?
C35 N3 C34 122.8(5) . . ?
C35 N3 C55 112.3(5) . . ?
C35 N4 C36 120.2(5) . . ?
C35 N4 C56 112.4(5) . . ?
C56 N4 C36 120.6(5) . . ?
C37 N5 C36 120.9(5) . . ?
C37 N5 C57 111.6(5) . . ?
C57 N5 C36 123.9(5) . . ?
C37 N6 C38 122.5(5) . . ?
C37 N6 C58 111.7(5) . . ?
C58 N6 C38 123.5(5) . . ?
C38 N7 C59 122.5(5) . . ?
C39 N7 C38 121.7(5) . . ?
C39 N7 C59 112.1(5) . . ?
C39 N8 C40 122.0(5) . . ?
C39 N8 C60 111.5(4) . . ?
C40 N8 C60 121.5(5) . . ?
C41 N9 C40 123.1(4) . . ?
C41 N9 C61 112.3(4) . . ?
C61 N9 C40 121.8(4) . . ?
C41 N10 C42 122.7(5) . . ?
C41 N10 C62 113.2(4) . . ?
C62 N10 C42 121.8(5) . . ?
C42 N11 C63 122.6(5) . . ?
C43 N11 C42 120.8(5) . . ?
C43 N11 C63 112.0(4) . . ?
C43 N12 C44 120.4(5) . . ?
C43 N12 C64 111.9(4) . . ?
C64 N12 C44 121.1(5) . . ?
C45 N13 C44 120.5(5) . . ?
C45 N13 C65 111.9(5) . . ?
C65 N13 C44 120.9(5) . . ?
C45 N14 C46 121.7(5) . . ?
C45 N14 C66 113.0(5) . . ?
C66 N14 C46 121.3(5) . . ?
C46 N15 C67 123.0(5) . . ?
C47 N15 C46 120.7(5) . . ?
C47 N15 C67 112.8(4) . . ?
C47 N16 C48 119.3(5) . . ?
C47 N16 C68 112.1(4) . . ?
C68 N16 C48 122.0(4) . . ?
C49 N17 C48 122.3(5) . . ?
C49 N17 C69 112.2(5) . . ?
C69 N17 C48 123.9(5) . . ?
C49 N18 C50 122.0(5) . . ?
C49 N18 C70 112.1(5) . . ?
C70 N18 C50 124.5(5) . . ?
C30 N19 C50 120.3(5) . . ?
C30 N19 C52 111.9(5) . . ?
C52 N19 C50 121.0(5) . . ?
C30 N20 C31 120.0(5) . . ?
C30 N20 C51 111.7(4) . . ?
C31 N20 C51 119.3(5) . . ?
C32 N21 C31 121.4(5) . . ?
C32 N21 C53 112.3(5) . . ?
C53 N21 C31 122.2(5) . . ?
C32 N22 C34 120.3(5) . . ?
C32 N22 C54 112.2(5) . . ?
C54 N22 C34 121.2(6) . . ?
C73 N23 C54 111.4(4) . . ?
C73 N23 C74 121.1(5) . . ?
C74 N23 C54 123.4(4) . . ?
C73 N24 C53 111.7(4) . . ?
C73 N24 C92 119.8(4) . . ?
C92 N24 C53 121.2(4) . . ?
C51 N25 C92 121.4(5) . . ?
C91 N25 C51 113.8(4) . . ?
C91 N25 C92 121.3(5) . . ?
C52 N26 C90 120.9(4) . . ?
C91 N26 C52 111.5(4) . . ?
C91 N26 C90 121.3(4) . . ?
C89 N27 C70 111.5(4) . . ?
C89 N27 C90 120.6(4) . . ?
C90 N27 C70 122.0(4) . . ?
C88 N28 C69 123.7(4) . . ?
C89 N28 C69 111.0(4) . . ?
C89 N28 C88 122.7(4) . . ?
C68 N29 C88 123.4(4) . . ?
C87 N29 C68 112.6(4) . . ?
C87 N29 C88 122.8(4) . . ?
C86 N30 C67 123.3(5) . . ?
C87 N30 C67 112.7(4) . . ?
C87 N30 C86 121.4(5) . . ?
C66 N31 C86 120.8(5) . . ?
C85 N31 C66 112.7(4) . . ?
C85 N31 C86 120.7(5) . . ?
C84 N32 C65 121.0(4) . . ?
C85 N32 C65 110.9(4) . . ?
C85 N32 C84 118.9(4) . . ?
C83 N33 C64 112.2(4) . . ?
C83 N33 C84 120.5(4) . . ?
C84 N33 C64 121.9(4) . . ?
C82 N34 C63 122.3(4) . . ?
C83 N34 C63 112.6(4) . . ?
C83 N34 C82 122.0(4) . . ?
C81 N35 C62 112.1(4) . . ?
C81 N35 C82 120.9(4) . . ?
C82 N35 C62 122.4(5) . . ?
C80 N36 C61 120.8(4) . . ?
C81 N36 C61 111.8(4) . . ?
C81 N36 C80 119.9(4) . . ?
C79 N37 C60 112.3(4) . . ?
C79 N37 C80 121.3(4) . . ?
C80 N37 C60 121.8(5) . . ?
C78 N38 C59 123.6(4) . . ?
C79 N38 C59 111.9(4) . . ?
C79 N38 C78 122.6(4) . . ?
C77 N39 C58 111.7(4) . . ?
C77 N39 C78 122.5(4) . . ?
C78 N39 C58 123.9(4) . . ?
C76 N40 C57 121.5(4) . . ?
C77 N40 C57 111.9(4) . . ?
C77 N40 C76 121.3(4) . . ?
C56 N41 C76 121.6(4) . . ?
C75 N41 C56 112.0(4) . . ?
C75 N41 C76 121.9(4) . . ?
C74 N42 C55 121.7(4) . . ?
C75 N42 C55 111.9(4) . . ?
C75 N42 C74 120.3(4) . . ?
O13 C30 N19 126.0(6) . . ?
O13 C30 N20 125.9(6) . . ?
N20 C30 N19 108.1(5) . . ?
N20 C31 N21 112.6(4) . . ?
N20 C31 H31A 109.1 . . ?
N20 C31 H31B 109.1 . . ?
N21 C31 H31A 109.1 . . ?
N21 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O15 C32 N21 126.4(6) . . ?
O15 C32 N22 125.5(6) . . ?
N21 C32 N22 108.1(6) . . ?
N3 C34 N22 111.4(5) . . ?
N3 C34 H34A 109.3 . . ?
N3 C34 H34B 109.3 . . ?
N22 C34 H34A 109.3 . . ?
N22 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O17 C35 N3 125.8(6) . . ?
O17 C35 N4 125.9(6) . . ?
N4 C35 N3 108.3(5) . . ?
N4 C36 H36A 109.1 . . ?
N4 C36 H36B 109.1 . . ?
N5 C36 N4 112.6(4) . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
O19 C37 N5 125.3(6) . . ?
O19 C37 N6 125.7(6) . . ?
N6 C37 N5 109.0(5) . . ?
N6 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
N7 C38 N6 113.9(4) . . ?
N7 C38 H38A 108.8 . . ?
N7 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
O18 C39 N7 126.0(6) . . ?
O18 C39 N8 125.5(6) . . ?
N8 C39 N7 108.5(5) . . ?
N8 C40 N9 114.9(4) . . ?
N8 C40 H40A 108.5 . . ?
N8 C40 H40B 108.5 . . ?
N9 C40 H40A 108.5 . . ?
N9 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
O16 C41 N9 125.8(5) . . ?
O16 C41 N10 126.0(5) . . ?
N10 C41 N9 108.2(5) . . ?
N10 C42 N11 113.7(4) . . ?
N10 C42 H42A 108.8 . . ?
N10 C42 H42B 108.8 . . ?
N11 C42 H42A 108.8 . . ?
N11 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O14 C43 N11 124.8(6) . . ?
O14 C43 N12 126.1(6) . . ?
N12 C43 N11 109.0(5) . . ?
N12 C44 N13 112.5(5) . . ?
N12 C44 H44A 109.1 . . ?
N12 C44 H44B 109.1 . . ?
N13 C44 H44A 109.1 . . ?
N13 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O12 C45 N13 125.2(6) . . ?
O12 C45 N14 127.5(6) . . ?
N14 C45 N13 107.2(5) . . ?
N14 C46 H46A 109.2 . . ?
N14 C46 H46B 109.2 . . ?
N15 C46 N14 112.2(5) . . ?
N15 C46 H46A 109.2 . . ?
N15 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O11 C47 N15 126.5(5) . . ?
O11 C47 N16 126.0(6) . . ?
N15 C47 N16 107.4(5) . . ?
N16 C48 N17 112.8(4) . . ?
N16 C48 H48A 109.0 . . ?
N16 C48 H48B 109.0 . . ?
N17 C48 H48A 109.0 . . ?
N17 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O20 C49 N17 125.1(6) . . ?
O20 C49 N18 126.0(6) . . ?
N18 C49 N17 108.9(5) . . ?
N18 C50 N19 113.2(5) . . ?
N18 C50 H50A 108.9 . . ?
N18 C50 H50B 108.9 . . ?
N19 C50 H50A 108.9 . . ?
N19 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
N20 C51 H51 111.9 . . ?
N20 C51 C52 103.2(4) . . ?
N25 C51 N20 114.5(4) . . ?
N25 C51 H51 111.9 . . ?
N25 C51 C52 102.8(4) . . ?
C52 C51 H51 111.9 . . ?
N19 C52 N26 113.0(4) . . ?
N19 C52 C51 104.1(4) . . ?
N19 C52 H52 111.8 . . ?
N26 C52 C51 103.8(4) . . ?
N26 C52 H52 111.8 . . ?
C51 C52 H52 111.8 . . ?
N21 C53 N24 115.0(5) . . ?
N21 C53 H53 111.4 . . ?
N21 C53 C54 104.1(5) . . ?
N24 C53 H53 111.4 . . ?
N24 C53 C54 102.9(4) . . ?
C54 C53 H53 111.4 . . ?
N22 C54 N23 113.9(5) . . ?
N22 C54 C53 102.4(5) . . ?
N22 C54 H54 111.9 . . ?
N23 C54 C53 104.1(4) . . ?
N23 C54 H54 111.9 . . ?
C53 C54 H54 111.9 . . ?
N3 C55 N42 114.3(5) . . ?
N3 C55 H55 111.7 . . ?
N3 C55 C56 103.5(5) . . ?
N42 C55 H55 111.7 . . ?
N42 C55 C56 103.5(4) . . ?
C56 C55 H55 111.7 . . ?
N4 C56 C55 102.7(4) . . ?
N4 C56 H56 112.0 . . ?
N41 C56 N4 113.7(5) . . ?
N41 C56 C55 103.9(4) . . ?
N41 C56 H56 112.0 . . ?
C55 C56 H56 112.0 . . ?
N5 C57 N40 113.2(4) . . ?
N5 C57 H57 112.1 . . ?
N5 C57 C58 103.9(4) . . ?
N40 C57 H57 112.1 . . ?
N40 C57 C58 102.9(4) . . ?
C58 C57 H57 112.1 . . ?
N6 C58 N39 115.0(4) . . ?
N6 C58 C57 103.6(4) . . ?
N6 C58 H58 111.2 . . ?
N39 C58 C57 104.2(4) . . ?
N39 C58 H58 111.2 . . ?
C57 C58 H58 111.2 . . ?
N7 C59 H59 111.6 . . ?
N7 C59 C60 103.1(4) . . ?
N38 C59 N7 114.5(4) . . ?
N38 C59 H59 111.6 . . ?
N38 C59 C60 104.0(4) . . ?
C60 C59 H59 111.6 . . ?
N8 C60 C59 104.2(4) . . ?
N8 C60 H60 111.7 . . ?
N37 C60 N8 113.7(4) . . ?
N37 C60 C59 103.2(4) . . ?
N37 C60 H60 111.7 . . ?
C59 C60 H60 111.7 . . ?
N9 C61 N36 113.6(4) . . ?
N9 C61 H61 111.8 . . ?
N9 C61 C62 103.6(4) . . ?
N36 C61 H61 111.8 . . ?
N36 C61 C62 103.5(4) . . ?
C62 C61 H61 111.8 . . ?
N10 C62 N35 115.0(4) . . ?
N10 C62 C61 102.4(4) . . ?
N10 C62 H62 111.8 . . ?
N35 C62 C61 103.3(4) . . ?
N35 C62 H62 111.8 . . ?
C61 C62 H62 111.8 . . ?
N11 C63 H63 112.0 . . ?
N11 C63 C64 103.0(4) . . ?
N34 C63 N11 113.2(4) . . ?
N34 C63 H63 112.0 . . ?
N34 C63 C64 103.9(4) . . ?
C64 C63 H63 112.0 . . ?
N12 C64 N33 112.9(4) . . ?
N12 C64 C63 103.9(4) . . ?
N12 C64 H64 112.1 . . ?
N33 C64 C63 103.1(4) . . ?
N33 C64 H64 112.1 . . ?
C63 C64 H64 112.1 . . ?
N13 C65 N32 113.8(4) . . ?
N13 C65 H65 111.5 . . ?
N13 C65 C66 103.8(4) . . ?
N32 C65 H65 111.5 . . ?
N32 C65 C66 104.1(4) . . ?
C66 C65 H65 111.5 . . ?
N14 C66 N31 114.7(5) . . ?
N14 C66 C65 103.4(4) . . ?
N14 C66 H66 111.6 . . ?
N31 C66 C65 103.3(4) . . ?
N31 C66 H66 111.6 . . ?
C65 C66 H66 111.6 . . ?
N15 C67 H67 112.0 . . ?
N15 C67 C68 103.2(4) . . ?
N30 C67 N15 113.8(4) . . ?
N30 C67 H67 112.0 . . ?
N30 C67 C68 103.3(4) . . ?
C68 C67 H67 112.0 . . ?
N16 C68 N29 113.0(4) . . ?
N16 C68 C67 103.8(4) . . ?
N16 C68 H68 112.0 . . ?
N29 C68 C67 103.4(4) . . ?
N29 C68 H68 112.0 . . ?
C67 C68 H68 112.0 . . ?
N17 C69 N28 114.4(4) . . ?
N17 C69 H69 111.7 . . ?
N17 C69 C70 102.9(4) . . ?
N28 C69 H69 111.7 . . ?
N28 C69 C70 103.8(4) . . ?
C70 C69 H69 111.7 . . ?
N18 C70 N27 114.8(4) . . ?
N18 C70 C69 103.7(4) . . ?
N18 C70 H70 111.3 . . ?
N27 C70 C69 103.9(4) . . ?
N27 C70 H70 111.3 . . ?
C69 C70 H70 111.3 . . ?
O3 C73 N23 125.0(5) . . ?
O3 C73 N24 126.1(5) . . ?
N24 C73 N23 108.9(5) . . ?
N23 C74 N42 113.1(5) . . ?
N23 C74 H74A 109.0 . . ?
N23 C74 H74B 109.0 . . ?
N42 C74 H74A 109.0 . . ?
N42 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
O4 C75 N41 125.1(5) . . ?
O4 C75 N42 126.8(5) . . ?
N42 C75 N41 108.1(4) . . ?
N40 C76 N41 112.2(4) . . ?
N40 C76 H76A 109.2 . . ?
N40 C76 H76B 109.2 . . ?
N41 C76 H76A 109.2 . . ?
N41 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
O5 C77 N39 125.7(5) . . ?
O5 C77 N40 125.4(5) . . ?
N40 C77 N39 108.9(4) . . ?
N38 C78 H78A 108.7 . . ?
N38 C78 H78B 108.7 . . ?
N39 C78 N38 114.1(4) . . ?
N39 C78 H78A 108.7 . . ?
N39 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
O6 C79 N37 126.3(5) . . ?
O6 C79 N38 125.6(5) . . ?
N37 C79 N38 108.1(4) . . ?
N36 C80 H80A 109.0 . . ?
N36 C80 H80B 109.0 . . ?
N37 C80 N36 113.1(4) . . ?
N37 C80 H80A 109.0 . . ?
N37 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
O7 C81 N35 125.8(5) . . ?
O7 C81 N36 125.4(5) . . ?
N35 C81 N36 108.8(5) . . ?
N34 C82 N35 113.1(4) . . ?
N34 C82 H82A 109.0 . . ?
N34 C82 H82B 109.0 . . ?
N35 C82 H82A 109.0 . . ?
N35 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
O8 C83 N33 126.0(5) . . ?
O8 C83 N34 126.1(5) . . ?
N33 C83 N34 107.9(5) . . ?
N32 C84 N33 112.6(4) . . ?
N32 C84 H84A 109.1 . . ?
N32 C84 H84B 109.1 . . ?
N33 C84 H84A 109.1 . . ?
N33 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
O9 C85 N31 126.0(5) . . ?
O9 C85 N32 126.1(5) . . ?
N31 C85 N32 107.9(5) . . ?
N30 C86 N31 112.9(4) . . ?
N30 C86 H86A 109.0 . . ?
N30 C86 H86B 109.0 . . ?
N31 C86 H86A 109.0 . . ?
N31 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
O10 C87 N29 126.2(5) . . ?
O10 C87 N30 126.0(5) . . ?
N29 C87 N30 107.7(5) . . ?
N28 C88 N29 113.0(4) . . ?
N28 C88 H88A 109.0 . . ?
N28 C88 H88B 109.0 . . ?
N29 C88 H88A 109.0 . . ?
N29 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
O1 C89 N27 125.8(5) . . ?
O1 C89 N28 124.8(5) . . ?
N27 C89 N28 109.3(5) . . ?
N26 C90 H90A 108.9 . . ?
N26 C90 H90B 108.9 . . ?
N27 C90 N26 113.3(4) . . ?
N27 C90 H90A 108.9 . . ?
N27 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
O2 C91 N25 126.6(5) . . ?
O2 C91 N26 125.8(5) . . ?
N25 C91 N26 107.6(5) . . ?
N24 C92 N25 113.4(4) . . ?
N24 C92 H92A 108.9 . . ?
N24 C92 H92B 108.9 . . ?
N25 C92 H92A 108.9 . . ?
N25 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C5 C6 C7 0.6(8) . . . . ?
S2 C18 C21 N2 97.3(10) . . . . ?
N1 C4 C5 S1 -94.0(8) . . . . ?
N1 C4 C5 C6 87.2(9) . . . . ?
C1 N1 C4 C5 -172.2(7) . . . . ?
C2 N1 C4 C5 69.5(9) . . . . ?
C3 N1 C4 C5 -52.6(10) . . . . ?
C4 C5 C6 C7 179.6(7) . . . . ?
C5 S1 C8 C7 -0.5(6) . . . . ?
C5 S1 C8 C9 -177.7(7) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C5 C6 C7 C10 179.4(6) . . . . ?
C6 C7 C8 S1 1.0(8) . . . . ?
C6 C7 C8 C9 177.8(8) . . . . ?
C6 C7 C10 C11 138.7(7) . . . . ?
C6 C7 C10 C14 -39.9(10) . . . . ?
C7 C10 C11 C12 -168.7(7) . . . . ?
C7 C10 C14 C13 175.5(7) . . . . ?
C7 C10 C14 C16 -8.7(12) . . . . ?
C8 S1 C5 C4 -179.0(7) . . . . ?
C8 S1 C5 C6 0.0(6) . . . . ?
C8 C7 C10 C11 -40.8(11) . . . . ?
C8 C7 C10 C14 140.6(8) . . . . ?
C10 C7 C8 S1 -179.5(5) . . . . ?
C10 C7 C8 C9 -2.7(13) . . . . ?
C10 C11 C12 C13 -12.7(9) . . . . ?
C10 C14 C16 C17 -62.9(11) . . . . ?
C10 C14 C16 C19 118.2(9) . . . . ?
C11 C10 C14 C13 -3.2(9) . . . . ?
C11 C10 C14 C16 172.5(7) . . . . ?
C11 C12 C13 C14 11.1(9) . . . . ?
C12 C13 C14 C10 -4.9(9) . . . . ?
C12 C13 C14 C16 179.2(7) . . . . ?
C13 C14 C16 C17 112.4(9) . . . . ?
C13 C14 C16 C19 -66.5(11) . . . . ?
C14 C10 C11 C12 10.1(9) . . . . ?
C14 C16 C17 C18 -178.8(7) . . . . ?
C14 C16 C19 S2 -179.6(6) . . . . ?
C14 C16 C19 C20 -4.9(14) . . . . ?
C15 N2 C21 C18 66.8(12) . . . . ?
C16 C17 C18 S2 -1.7(9) . . . . ?
C16 C17 C18 C21 -176.5(8) . . . . ?
C17 C16 C19 S2 1.4(9) . . . . ?
C17 C16 C19 C20 176.1(9) . . . . ?
C17 C18 C21 N2 -88.3(13) . . . . ?
C18 S2 C19 C16 -2.0(7) . . . . ?
C18 S2 C19 C20 -177.2(8) . . . . ?
C19 S2 C18 C17 2.1(7) . . . . ?
C19 S2 C18 C21 177.7(7) . . . . ?
C19 C16 C17 C18 0.2(10) . . . . ?
C22 N2 C21 C18 -178.0(10) . . . . ?
C23 N2 C21 C18 -63.7(13) . . . . ?
N3 C55 C56 N4 -2.8(5) . . . . ?
N3 C55 C56 N41 -121.6(5) . . . . ?
N5 C57 C58 N6 0.4(5) . . . . ?
N5 C57 C58 N39 -120.3(4) . . . . ?
N7 C59 C60 N8 2.6(5) . . . . ?
N7 C59 C60 N37 -116.4(4) . . . . ?
N9 C61 C62 N10 -0.4(5) . . . . ?
N9 C61 C62 N35 -120.3(4) . . . . ?
N11 C63 C64 N12 -1.0(5) . . . . ?
N11 C63 C64 N33 -119.0(4) . . . . ?
N13 C65 C66 N14 -1.1(5) . . . . ?
N13 C65 C66 N31 -121.0(5) . . . . ?
N15 C67 C68 N16 -3.2(5) . . . . ?
N15 C67 C68 N29 -121.3(4) . . . . ?
N17 C69 C70 N18 4.7(5) . . . . ?
N17 C69 C70 N27 -115.7(4) . . . . ?
N20 C51 C52 N19 -2.0(5) . . . . ?
N20 C51 C52 N26 116.4(4) . . . . ?
N21 C53 C54 N22 -2.0(6) . . . . ?
N21 C53 C54 N23 -120.9(5) . . . . ?
N24 C53 C54 N22 118.3(5) . . . . ?
N24 C53 C54 N23 -0.6(6) . . . . ?
N25 C51 C52 N19 -121.4(4) . . . . ?
N25 C51 C52 N26 -3.0(5) . . . . ?
N28 C69 C70 N18 124.1(4) . . . . ?
N28 C69 C70 N27 3.8(5) . . . . ?
N30 C67 C68 N16 115.6(4) . . . . ?
N30 C67 C68 N29 -2.5(5) . . . . ?
N32 C65 C66 N14 118.2(5) . . . . ?
N32 C65 C66 N31 -1.6(6) . . . . ?
N34 C63 C64 N12 117.3(5) . . . . ?
N34 C63 C64 N33 -0.7(5) . . . . ?
N36 C61 C62 N10 118.4(4) . . . . ?
N36 C61 C62 N35 -1.4(5) . . . . ?
N38 C59 C60 N8 122.3(4) . . . . ?
N38 C59 C60 N37 3.3(5) . . . . ?
N40 C57 C58 N6 118.6(4) . . . . ?
N40 C57 C58 N39 -2.1(5) . . . . ?
N42 C55 C56 N4 116.7(5) . . . . ?
N42 C55 C56 N41 -2.1(6) . . . . ?
C30 N19 C50 N18 129.4(6) . . . . ?
C30 N19 C52 N26 -116.0(5) . . . . ?
C30 N19 C52 C51 -4.1(6) . . . . ?
C30 N20 C31 N21 -133.0(5) . . . . ?
C30 N20 C51 N25 118.7(5) . . . . ?
C30 N20 C51 C52 7.7(6) . . . . ?
C31 N20 C30 O13 24.7(9) . . . . ?
C31 N20 C30 N19 -157.4(5) . . . . ?
C31 N20 C51 N25 -94.2(6) . . . . ?
C31 N20 C51 C52 154.8(4) . . . . ?
C31 N21 C32 O15 -14.3(11) . . . . ?
C31 N21 C32 N22 166.3(5) . . . . ?
C31 N21 C53 N24 87.0(6) . . . . ?
C31 N21 C53 C54 -161.2(5) . . . . ?
C32 N21 C31 N20 126.2(6) . . . . ?
C32 N21 C53 N24 -115.8(5) . . . . ?
C32 N21 C53 C54 -4.0(6) . . . . ?
C32 N22 C34 N3 -125.4(7) . . . . ?
C32 N22 C54 N23 119.2(5) . . . . ?
C32 N22 C54 C53 7.5(6) . . . . ?
C34 N3 C35 O17 -19.0(10) . . . . ?
C34 N3 C35 N4 162.2(6) . . . . ?
C34 N3 C55 N42 90.1(6) . . . . ?
C34 N3 C55 C56 -158.1(5) . . . . ?
C34 N22 C32 O15 17.8(11) . . . . ?
C34 N22 C32 N21 -162.7(6) . . . . ?
C34 N22 C54 N23 -88.7(6) . . . . ?
C34 N22 C54 C53 159.6(5) . . . . ?
C35 N3 C34 N22 123.5(6) . . . . ?
C35 N3 C55 N42 -114.4(5) . . . . ?
C35 N3 C55 C56 -2.6(6) . . . . ?
C35 N4 C36 N5 -130.3(6) . . . . ?
C35 N4 C56 N41 119.1(5) . . . . ?
C35 N4 C56 C55 7.5(6) . . . . ?
C36 N4 C35 O17 20.4(9) . . . . ?
C36 N4 C35 N3 -160.8(5) . . . . ?
C36 N4 C56 N41 -89.7(6) . . . . ?
C36 N4 C56 C55 158.7(5) . . . . ?
C36 N5 C37 O19 -15.8(8) . . . . ?
C36 N5 C37 N6 164.0(5) . . . . ?
C36 N5 C57 N40 87.5(6) . . . . ?
C36 N5 C57 C58 -161.7(5) . . . . ?
C37 N5 C36 N4 122.1(6) . . . . ?
C37 N5 C57 N40 -113.6(5) . . . . ?
C37 N5 C57 C58 -2.8(6) . . . . ?
C37 N6 C38 N7 -114.8(6) . . . . ?
C37 N6 C58 N39 115.3(5) . . . . ?
C37 N6 C58 C57 2.2(6) . . . . ?
C38 N6 C37 O19 12.1(9) . . . . ?
C38 N6 C37 N5 -167.6(5) . . . . ?
C38 N6 C58 N39 -81.4(6) . . . . ?
C38 N6 C58 C57 165.5(5) . . . . ?
C38 N7 C39 O18 -12.7(9) . . . . ?
C38 N7 C39 N8 166.5(5) . . . . ?
C38 N7 C59 N38 82.8(6) . . . . ?
C38 N7 C59 C60 -164.9(4) . . . . ?
C39 N7 C38 N6 119.4(6) . . . . ?
C39 N7 C59 N38 -118.5(5) . . . . ?
C39 N7 C59 C60 -6.2(5) . . . . ?
C39 N8 C40 N9 -124.0(5) . . . . ?
C39 N8 C60 N37 113.3(5) . . . . ?
C39 N8 C60 C59 1.7(5) . . . . ?
C40 N8 C39 O18 18.0(9) . . . . ?
C40 N8 C39 N7 -161.2(4) . . . . ?
C40 N8 C60 N37 -91.0(6) . . . . ?
C40 N8 C60 C59 157.4(4) . . . . ?
C40 N9 C41 O16 -13.4(8) . . . . ?
C40 N9 C41 N10 166.1(5) . . . . ?
C40 N9 C61 N36 84.3(6) . . . . ?
C40 N9 C61 C62 -164.2(4) . . . . ?
C41 N9 C40 N8 124.3(5) . . . . ?
C41 N9 C61 N36 -114.2(5) . . . . ?
C41 N9 C61 C62 -2.6(5) . . . . ?
C41 N10 C42 N11 -122.4(5) . . . . ?
C41 N10 C62 N35 114.8(5) . . . . ?
C41 N10 C62 C61 3.5(6) . . . . ?
C42 N10 C41 O16 11.5(8) . . . . ?
C42 N10 C41 N9 -168.1(5) . . . . ?
C42 N10 C62 N35 -82.3(6) . . . . ?
C42 N10 C62 C61 166.4(4) . . . . ?
C42 N11 C43 O14 -20.8(9) . . . . ?
C42 N11 C43 N12 159.8(5) . . . . ?
C42 N11 C63 N34 91.2(6) . . . . ?
C42 N11 C63 C64 -157.2(5) . . . . ?
C43 N11 C42 N10 121.2(6) . . . . ?
C43 N11 C63 N34 -112.9(5) . . . . ?
C43 N11 C63 C64 -1.4(6) . . . . ?
C43 N12 C44 N13 -130.9(6) . . . . ?
C43 N12 C64 N33 114.1(5) . . . . ?
C43 N12 C64 C63 3.1(6) . . . . ?
C44 N12 C43 O14 24.7(10) . . . . ?
C44 N12 C43 N11 -156.0(5) . . . . ?
C44 N12 C64 N33 -94.3(6) . . . . ?
C44 N12 C64 C63 154.8(5) . . . . ?
C44 N13 C45 O12 -21.8(10) . . . . ?
C44 N13 C45 N14 159.5(5) . . . . ?
C44 N13 C65 N32 91.9(6) . . . . ?
C44 N13 C65 C66 -155.5(5) . . . . ?
C45 N13 C44 N12 134.0(6) . . . . ?
C45 N13 C65 N32 -116.7(5) . . . . ?
C45 N13 C65 C66 -4.1(6) . . . . ?
C45 N14 C46 N15 -124.1(6) . . . . ?
C45 N14 C66 N31 117.9(5) . . . . ?
C45 N14 C66 C65 6.2(6) . . . . ?
C46 N14 C45 O12 15.0(10) . . . . ?
C46 N14 C45 N13 -166.4(5) . . . . ?
C46 N14 C66 N31 -84.6(6) . . . . ?
C46 N14 C66 C65 163.7(5) . . . . ?
C46 N15 C47 O11 -17.1(9) . . . . ?
C46 N15 C47 N16 166.1(5) . . . . ?
C46 N15 C67 N30 87.9(6) . . . . ?
C46 N15 C67 C68 -160.9(5) . . . . ?
C47 N15 C46 N14 116.3(6) . . . . ?
C47 N15 C67 N30 -113.2(5) . . . . ?
C47 N15 C67 C68 -2.0(6) . . . . ?
C47 N16 C48 N17 -120.3(5) . . . . ?
C47 N16 C68 N29 118.8(5) . . . . ?
C47 N16 C68 C67 7.5(6) . . . . ?
C48 N16 C47 O11 22.0(8) . . . . ?
C48 N16 C47 N15 -161.2(5) . . . . ?
C48 N16 C68 N29 -89.9(6) . . . . ?
C48 N16 C68 C67 158.8(5) . . . . ?
C48 N17 C49 O20 -9.1(9) . . . . ?
C48 N17 C49 N18 169.5(5) . . . . ?
C48 N17 C69 N28 77.2(6) . . . . ?
C48 N17 C69 C70 -170.9(5) . . . . ?
C49 N17 C48 N16 116.1(6) . . . . ?
C49 N17 C69 N28 -116.8(5) . . . . ?
C49 N17 C69 C70 -5.0(6) . . . . ?
C49 N18 C50 N19 -118.0(6) . . . . ?
C49 N18 C70 N27 109.5(6) . . . . ?
C49 N18 C70 C69 -3.2(6) . . . . ?
C50 N18 C49 O20 12.0(10) . . . . ?
C50 N18 C49 N17 -166.6(5) . . . . ?
C50 N18 C70 N27 -84.1(7) . . . . ?
C50 N18 C70 C69 163.3(5) . . . . ?
C50 N19 C30 O13 -21.7(9) . . . . ?
C50 N19 C30 N20 160.5(5) . . . . ?
C50 N19 C52 N26 92.9(6) . . . . ?
C50 N19 C52 C51 -155.2(5) . . . . ?
C51 N20 C30 O13 171.6(6) . . . . ?
C51 N20 C30 N19 -10.6(6) . . . . ?
C51 N20 C31 N21 82.7(6) . . . . ?
C51 N25 C91 O2 -174.4(5) . . . . ?
C51 N25 C91 N26 5.1(6) . . . . ?
C51 N25 C92 N24 -77.1(6) . . . . ?
C52 N19 C30 O13 -173.0(6) . . . . ?
C52 N19 C30 N20 9.1(6) . . . . ?
C52 N19 C50 N18 -81.9(7) . . . . ?
C52 N26 C90 N27 80.1(6) . . . . ?
C52 N26 C91 O2 172.4(5) . . . . ?
C52 N26 C91 N25 -7.2(6) . . . . ?
C53 N21 C31 N20 -78.5(7) . . . . ?
C53 N21 C32 O15 -171.8(7) . . . . ?
C53 N21 C32 N22 8.8(7) . . . . ?
C53 N24 C73 O3 169.6(6) . . . . ?
C53 N24 C73 N23 -10.4(6) . . . . ?
C53 N24 C92 N25 80.5(6) . . . . ?
C54 N22 C32 O15 170.3(7) . . . . ?
C54 N22 C32 N21 -10.3(7) . . . . ?
C54 N22 C34 N3 84.6(8) . . . . ?
C54 N23 C73 O3 -170.0(5) . . . . ?
C54 N23 C73 N24 9.9(6) . . . . ?
C54 N23 C74 N42 -79.7(7) . . . . ?
C55 N3 C34 N22 -83.6(7) . . . . ?
C55 N3 C35 O17 -173.8(6) . . . . ?
C55 N3 C35 N4 7.4(7) . . . . ?
C55 N42 C74 N23 80.1(6) . . . . ?
C55 N42 C75 O4 171.6(5) . . . . ?
C55 N42 C75 N41 -8.5(6) . . . . ?
C56 N4 C35 O17 171.7(6) . . . . ?
C56 N4 C35 N3 -9.5(7) . . . . ?
C56 N4 C36 N5 80.7(7) . . . . ?
C56 N41 C75 O4 -173.1(5) . . . . ?
C56 N41 C75 N42 7.0(6) . . . . ?
C56 N41 C76 N40 -81.9(6) . . . . ?
C57 N5 C36 N4 -80.9(7) . . . . ?
C57 N5 C37 O19 -175.4(5) . . . . ?
C57 N5 C37 N6 4.3(6) . . . . ?
C57 N40 C76 N41 82.9(6) . . . . ?
C57 N40 C77 O5 174.5(5) . . . . ?
C57 N40 C77 N39 -6.3(6) . . . . ?
C58 N6 C37 O19 175.7(5) . . . . ?
C58 N6 C37 N5 -4.1(6) . . . . ?
C58 N6 C38 N7 83.6(6) . . . . ?
C58 N39 C77 O5 -176.0(5) . . . . ?
C58 N39 C77 N40 4.8(6) . . . . ?
C58 N39 C78 N38 -82.4(6) . . . . ?
C59 N7 C38 N6 -83.9(6) . . . . ?
C59 N7 C39 O18 -171.6(6) . . . . ?
C59 N7 C39 N8 7.6(6) . . . . ?
C59 N38 C78 N39 83.2(6) . . . . ?
C59 N38 C79 O6 175.3(5) . . . . ?
C59 N38 C79 N37 -4.8(6) . . . . ?
C60 N8 C39 O18 173.5(5) . . . . ?
C60 N8 C39 N7 -5.7(6) . . . . ?
C60 N8 C40 N9 82.9(6) . . . . ?
C60 N37 C79 O6 -172.9(5) . . . . ?
C60 N37 C79 N38 7.3(6) . . . . ?
C60 N37 C80 N36 -78.3(6) . . . . ?
C61 N9 C40 N8 -76.2(7) . . . . ?
C61 N9 C41 O16 -174.7(5) . . . . ?
C61 N9 C41 N10 4.9(6) . . . . ?
C61 N36 C80 N37 85.3(6) . . . . ?
C61 N36 C81 O7 173.8(6) . . . . ?
C61 N36 C81 N35 -7.2(6) . . . . ?
C62 N10 C41 O16 174.3(5) . . . . ?
C62 N10 C41 N9 -5.3(6) . . . . ?
C62 N10 C42 N11 76.2(7) . . . . ?
C62 N35 C81 O7 -174.9(6) . . . . ?
C62 N35 C81 N36 6.2(6) . . . . ?
C62 N35 C82 N34 -84.2(6) . . . . ?
C63 N11 C42 N10 -84.9(7) . . . . ?
C63 N11 C43 O14 -177.2(6) . . . . ?
C63 N11 C43 N12 3.4(7) . . . . ?
C63 N34 C82 N35 78.8(7) . . . . ?
C63 N34 C83 O8 173.4(6) . . . . ?
C63 N34 C83 N33 -6.1(6) . . . . ?
C64 N12 C43 O14 176.5(6) . . . . ?
C64 N12 C43 N11 -4.1(7) . . . . ?
C64 N12 C44 N13 79.8(7) . . . . ?
C64 N33 C83 O8 -173.9(5) . . . . ?
C64 N33 C83 N34 5.6(6) . . . . ?
C64 N33 C84 N32 -76.6(7) . . . . ?
C65 N13 C44 N12 -77.0(7) . . . . ?
C65 N13 C45 O12 -173.4(6) . . . . ?
C65 N13 C45 N14 8.0(7) . . . . ?
C65 N32 C84 N33 77.7(6) . . . . ?
C65 N32 C85 O9 170.7(6) . . . . ?
C65 N32 C85 N31 -10.7(6) . . . . ?
C66 N14 C45 O12 172.5(6) . . . . ?
C66 N14 C45 N13 -8.9(7) . . . . ?
C66 N14 C46 N15 80.3(7) . . . . ?
C66 N31 C85 O9 -171.7(6) . . . . ?
C66 N31 C85 N32 9.7(6) . . . . ?
C66 N31 C86 N30 -85.8(7) . . . . ?
C67 N15 C46 N14 -86.4(7) . . . . ?
C67 N15 C47 O11 -176.5(5) . . . . ?
C67 N15 C47 N16 6.7(6) . . . . ?
C67 N30 C86 N31 80.8(7) . . . . ?
C67 N30 C87 O10 173.7(5) . . . . ?
C67 N30 C87 N29 -6.5(6) . . . . ?
C68 N16 C47 O11 174.2(5) . . . . ?
C68 N16 C47 N15 -9.0(6) . . . . ?
C68 N16 C48 N17 90.3(6) . . . . ?
C68 N29 C87 O10 -175.6(5) . . . . ?
C68 N29 C87 N30 4.6(6) . . . . ?
C68 N29 C88 N28 -79.0(6) . . . . ?
C69 N17 C48 N16 -79.4(7) . . . . ?
C69 N17 C49 O20 -175.4(6) . . . . ?
C69 N17 C49 N18 3.2(7) . . . . ?
C69 N28 C88 N29 87.3(6) . . . . ?
C69 N28 C89 O1 175.2(5) . . . . ?
C69 N28 C89 N27 -4.5(6) . . . . ?
C70 N18 C49 O20 178.8(6) . . . . ?
C70 N18 C49 N17 0.2(7) . . . . ?
C70 N18 C50 N19 76.9(7) . . . . ?
C70 N27 C89 O1 -172.5(5) . . . . ?
C70 N27 C89 N28 7.2(6) . . . . ?
C70 N27 C90 N26 -81.9(6) . . . . ?
C73 N23 C54 N22 -116.2(5) . . . . ?
C73 N23 C54 C53 -5.5(6) . . . . ?
C73 N23 C74 N42 125.2(5) . . . . ?
C73 N24 C53 N21 119.1(5) . . . . ?
C73 N24 C53 C54 6.6(6) . . . . ?
C73 N24 C92 N25 -131.8(5) . . . . ?
C74 N23 C54 N22 86.6(6) . . . . ?
C74 N23 C54 C53 -162.7(5) . . . . ?
C74 N23 C73 O3 -12.2(8) . . . . ?
C74 N23 C73 N24 167.7(5) . . . . ?
C74 N42 C55 N3 -89.1(6) . . . . ?
C74 N42 C55 C56 159.1(5) . . . . ?
C74 N42 C75 O4 18.6(8) . . . . ?
C74 N42 C75 N41 -161.5(5) . . . . ?
C75 N41 C56 N4 -113.7(5) . . . . ?
C75 N41 C56 C55 -2.9(6) . . . . ?
C75 N41 C76 N40 123.7(5) . . . . ?
C75 N42 C55 N3 118.3(5) . . . . ?
C75 N42 C55 C56 6.5(6) . . . . ?
C75 N42 C74 N23 -129.6(5) . . . . ?
C76 N40 C57 N5 -88.6(6) . . . . ?
C76 N40 C57 C58 159.9(4) . . . . ?
C76 N40 C77 O5 19.6(8) . . . . ?
C76 N40 C77 N39 -161.2(4) . . . . ?
C76 N41 C56 N4 89.6(6) . . . . ?
C76 N41 C56 C55 -159.5(5) . . . . ?
C76 N41 C75 O4 -16.5(8) . . . . ?
C76 N41 C75 N42 163.6(5) . . . . ?
C77 N39 C58 N6 -114.2(5) . . . . ?
C77 N39 C58 C57 -1.5(6) . . . . ?
C77 N39 C78 N38 114.7(5) . . . . ?
C77 N40 C57 N5 116.6(5) . . . . ?
C77 N40 C57 C58 5.1(6) . . . . ?
C77 N40 C76 N41 -124.6(5) . . . . ?
C78 N38 C59 N7 -82.8(6) . . . . ?
C78 N38 C59 C60 165.5(4) . . . . ?
C78 N38 C79 O6 10.4(8) . . . . ?
C78 N38 C79 N37 -169.8(4) . . . . ?
C78 N39 C58 N6 81.3(6) . . . . ?
C78 N39 C58 C57 -166.0(5) . . . . ?
C78 N39 C77 O5 -11.2(8) . . . . ?
C78 N39 C77 N40 169.5(4) . . . . ?
C79 N37 C60 N8 -118.8(5) . . . . ?
C79 N37 C60 C59 -6.5(6) . . . . ?
C79 N37 C80 N36 127.8(5) . . . . ?
C79 N38 C59 N7 112.5(5) . . . . ?
C79 N38 C59 C60 0.8(6) . . . . ?
C79 N38 C78 N39 -113.6(5) . . . . ?
C80 N36 C61 N9 -93.2(6) . . . . ?
C80 N36 C61 C62 155.1(5) . . . . ?
C80 N36 C81 O7 23.6(9) . . . . ?
C80 N36 C81 N35 -157.4(5) . . . . ?
C80 N37 C60 N8 85.2(6) . . . . ?
C80 N37 C60 C59 -162.6(4) . . . . ?
C80 N37 C79 O6 -16.7(8) . . . . ?
C80 N37 C79 N38 163.5(4) . . . . ?
C81 N35 C62 N10 -113.6(5) . . . . ?
C81 N35 C62 C61 -2.8(6) . . . . ?
C81 N35 C82 N34 121.8(6) . . . . ?
C81 N36 C61 N9 116.9(5) . . . . ?
C81 N36 C61 C62 5.2(6) . . . . ?
C81 N36 C80 N37 -127.2(5) . . . . ?
C82 N34 C63 N11 -84.5(6) . . . . ?
C82 N34 C63 C64 164.5(5) . . . . ?
C82 N34 C83 O8 12.9(9) . . . . ?
C82 N34 C83 N33 -166.6(5) . . . . ?
C82 N35 C62 N10 90.4(6) . . . . ?
C82 N35 C62 C61 -158.8(5) . . . . ?
C82 N35 C81 O7 -18.4(9) . . . . ?
C82 N35 C81 N36 162.6(5) . . . . ?
C83 N33 C64 N12 -114.4(5) . . . . ?
C83 N33 C64 C63 -2.9(6) . . . . ?
C83 N33 C84 N32 131.5(5) . . . . ?
C83 N34 C63 N11 115.1(5) . . . . ?
C83 N34 C63 C64 4.1(6) . . . . ?
C83 N34 C82 N35 -122.6(5) . . . . ?
C84 N32 C65 N13 -93.7(6) . . . . ?
C84 N32 C65 C66 153.9(5) . . . . ?
C84 N32 C85 O9 23.5(9) . . . . ?
C84 N32 C85 N31 -158.0(5) . . . . ?
C84 N33 C64 N12 91.6(6) . . . . ?
C84 N33 C64 C63 -156.9(5) . . . . ?
C84 N33 C83 O8 -19.5(9) . . . . ?
C84 N33 C83 N34 160.0(5) . . . . ?
C85 N31 C66 N14 -116.6(5) . . . . ?
C85 N31 C66 C65 -4.9(6) . . . . ?
C85 N31 C86 N30 123.0(6) . . . . ?
C85 N32 C65 N13 119.8(5) . . . . ?
C85 N32 C65 C66 7.5(6) . . . . ?
C85 N32 C84 N33 -138.4(5) . . . . ?
C86 N30 C67 N15 -81.7(6) . . . . ?
C86 N30 C67 C68 167.2(4) . . . . ?
C86 N30 C87 O10 11.6(8) . . . . ?
C86 N30 C87 N29 -168.6(5) . . . . ?
C86 N31 C66 N14 90.1(6) . . . . ?
C86 N31 C66 C65 -158.2(5) . . . . ?
C86 N31 C85 O9 -18.3(9) . . . . ?
C86 N31 C85 N32 163.1(5) . . . . ?
C87 N29 C68 N16 -112.7(5) . . . . ?
C87 N29 C68 C67 -1.2(5) . . . . ?
C87 N29 C88 N28 114.6(5) . . . . ?
C87 N30 C67 N15 116.7(5) . . . . ?
C87 N30 C67 C68 5.6(6) . . . . ?
C87 N30 C86 N31 -119.1(5) . . . . ?
C88 N28 C69 N17 -86.2(6) . . . . ?
C88 N28 C69 C70 162.5(4) . . . . ?
C88 N28 C89 O1 12.7(8) . . . . ?
C88 N28 C89 N27 -167.0(4) . . . . ?
C88 N29 C68 N16 79.7(6) . . . . ?
C88 N29 C68 C67 -168.8(4) . . . . ?
C88 N29 C87 O10 -7.9(8) . . . . ?
C88 N29 C87 N30 172.3(4) . . . . ?
C89 N27 C70 N18 -119.3(5) . . . . ?
C89 N27 C70 C69 -6.8(6) . . . . ?
C89 N27 C90 N26 127.6(5) . . . . ?
C89 N28 C69 N17 111.5(5) . . . . ?
C89 N28 C69 C70 0.2(5) . . . . ?
C89 N28 C88 N29 -112.5(5) . . . . ?
C90 N26 C52 N19 -89.1(6) . . . . ?
C90 N26 C52 C51 158.8(4) . . . . ?
C90 N26 C91 O2 20.0(8) . . . . ?
C90 N26 C91 N25 -159.6(5) . . . . ?
C90 N27 C70 N18 87.8(6) . . . . ?
C90 N27 C70 C69 -159.7(4) . . . . ?
C90 N27 C89 O1 -19.1(8) . . . . ?
C90 N27 C89 N28 160.6(4) . . . . ?
C91 N25 C51 N20 -112.4(5) . . . . ?
C91 N25 C51 C52 -1.2(6) . . . . ?
C91 N25 C92 N24 125.5(5) . . . . ?
C91 N26 C52 N19 118.3(5) . . . . ?
C91 N26 C52 C51 6.3(6) . . . . ?
C91 N26 C90 N27 -130.1(5) . . . . ?
C92 N24 C53 N21 -90.9(6) . . . . ?
C92 N24 C53 C54 156.6(5) . . . . ?
C92 N24 C73 O3 19.0(8) . . . . ?
C92 N24 C73 N23 -160.9(5) . . . . ?
C92 N25 C51 N20 88.6(6) . . . . ?
C92 N25 C51 C52 -160.2(4) . . . . ?
C92 N25 C91 O2 -15.4(8) . . . . ?
C92 N25 C91 N26 164.1(4) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
4 0 4 10.017
-3 1 4 7.911
-3 0 5 8.181
1 0 5 5.677
3 1 5 8.883

_platon_squeeze_details          
;
TITL 2_a.res in P2(1)/n                                                         
CELL   17.3521   18.5203   37.7750     90.00     93.17     90.00                
SPGR P21/n                                                                      
# Solvent Accessible Volume =      4247                                         
# Electrons Found in S.A.V. =      1194                                         
# Note: Atoms in Void as Cxxx and Qxxx all others                               
C101 0.078 0.748 0.415 !       6.58 eA-3                                        
C102 0.355 0.050 0.386 !       5.55 eA-3                                        
C103 0.014 0.397 0.966 !       5.39 eA-3                                        
Q104 0.299 0.471 0.441 !       4.84 eA-3                                        
Q105 0.922 0.697 0.081 !       4.82 eA-3                                        
C106 0.363 0.057 0.459 !       4.73 eA-3                                        
C107 0.654 0.328 0.461 !       4.72 eA-3                                        
C108 0.659 0.024 0.487 !       4.63 eA-3                                        
C109 0.923 0.630 0.547 !       4.36 eA-3                                        
C110 0.991 0.159 0.485 !       4.00 eA-3                                        
C111 0.559 0.835 0.624 !       3.90 eA-3                                        
Q112 0.691 0.772 0.040 !       3.89 eA-3                                        
C113 0.011 0.727 0.223 !       3.80 eA-3                                        
C114 0.080 0.622 0.454 !       3.59 eA-3                                        
C115 0.351 1.003 0.065 !       3.28 eA-3                                        
C116 0.232 0.146 0.461 !       3.14 eA-3                                        
C117 0.998 0.055 0.916 !       3.10 eA-3                                        
C118 0.419 0.745 0.813 !       3.06 eA-3                                        
C119 0.124 0.058 0.498 !       2.98 eA-3                                        
C120 0.965 0.374 0.476 !       2.89 eA-3                                        
C121 0.203 0.488 0.337 !       2.72 eA-3                                        
C122 0.109 0.012 0.135 !       2.67 eA-3                                        
C123 0.640 0.558 0.749 !       2.52 eA-3                                        
C124 0.192 0.265 0.461 !       2.35 eA-3                                        
C125 0.196 0.449 0.368 !       2.34 eA-3                                        
C126 0.673 0.142 0.241 !       2.32 eA-3                                        
C127 0.824 0.802 0.273 !       2.28 eA-3                                        
C128 0.218 0.989 0.190 !       2.20 eA-3                                        
C129 0.436 0.299 0.420 !       2.16 eA-3                                        
Q130 0.670 0.231 0.316 !       2.14 eA-3                                        
C131 0.106 0.806 0.077 !       2.10 eA-3                                        
Q132 0.014 0.845 0.308 !       2.06 eA-3                                        
C133 0.480 0.725 0.818 !       2.05 eA-3                                        
Q134 0.299 0.468 0.255 !       1.99 eA-3                                        
C135 0.233 0.311 0.415 !       1.98 eA-3                                        
C136 0.553 0.811 0.024 !       1.78 eA-3                                        
C137 0.779 0.707 0.259 !       1.73 eA-3                                        
C138 0.989 0.857 0.254 !       1.57 eA-3                                        
Q139 0.390 0.497 0.019 !       1.46 eA-3                                        
C140 0.901 0.186 0.851 !       1.31 eA-3                                        
Q141 0.421 0.332 0.333 !       1.30 eA-3                                        
C142 0.074 0.902 0.227 !       1.29 eA-3                                        
C143 0.030 0.887 0.236 !       1.16 eA-3                                        
C144 0.987 0.926 0.248 !       1.15 eA-3                                        
C145 0.399 0.429 0.305 !       1.06 eA-3                                        
Q146 0.013 0.779 0.351 !       0.92 eA-3                                        
Q147 0.745 0.277 0.539 !       0.90 eA-3                                        
Q148 0.411 0.347 0.031 !       0.87 eA-3                                        
Q149 0.598 0.360 0.433 !       0.85 eA-3                                        
Q150 0.570 0.044 0.382 !       0.85 eA-3                                        
C151 0.219 0.500 0.445 !       0.80 eA-3                                        
C152 0.829 0.253 0.922 !       0.80 eA-3                                        
Q153 0.562 0.367 0.430 !       0.79 eA-3                                        
C154 0.472 0.468 0.240 !       0.78 eA-3                                        
Q155 0.328 0.093 0.295 !       0.78 eA-3                                        
Q156 0.358 0.461 0.033 !       0.77 eA-3                                        
Q157 0.953 0.486 0.098 !       0.76 eA-3                                        
C158 0.190 0.892 0.121 !       0.75 eA-3                                        
Q159 0.906 0.735 0.201 !       0.74 eA-3                                        
Q160 0.880 0.501 0.108 !       0.74 eA-3                                        
Q161 0.251 0.972 0.968 !       0.73 eA-3                                        
Q162 0.099 0.672 0.687 !       0.73 eA-3                                        
Q163 0.820 0.856 0.366 !       0.72 eA-3                                        
Q164 0.868 0.723 0.439 !       0.71 eA-3                                        
Q165 0.488 0.403 0.446 !       0.71 eA-3                                        
Q166 0.171 0.225 0.961 !       0.70 eA-3                                        
Q167 0.813 0.747 0.047 !       0.70 eA-3                                        
Q168 0.328 0.539 0.094 !       0.69 eA-3                                        
Q169 0.532 0.532 0.056 !       0.68 eA-3                                        
C170 1.005 0.809 0.251 !       0.68 eA-3                                        
Q171 0.433 0.906 0.214 !       0.67 eA-3                                        
Q172 0.023 0.030 0.609 !       0.67 eA-3                                        
Q173 0.365 0.658 0.257 !       0.67 eA-3                                        
Q174 0.782 0.561 0.710 !       0.66 eA-3                                        
Q175 0.820 0.946 0.860 !       0.66 eA-3                                        
C176 0.374 0.787 0.040 !       0.65 eA-3                                        
C177 0.891 0.032 0.836 !       0.65 eA-3                                        
Q178 0.705 0.541 0.478 !       0.65 eA-3                                        
Q179 0.284 0.873 0.017 !       0.65 eA-3                                        
Q180 0.642 0.380 0.213 !       0.65 eA-3                                        
Q181 0.147 0.687 0.798 !       0.65 eA-3                                        
Q182 0.832 0.167 0.983 !       0.65 eA-3                                        
Q183 0.205 0.947 0.975 !       0.65 eA-3                                        
Q184 0.266 0.044 0.524 !       0.65 eA-3                                        
Q185 0.469 0.354 0.349 !       0.64 eA-3                                        
Q186 0.169 0.514 0.569 !       0.63 eA-3                                        
C187 0.779 0.967 0.522 !       0.63 eA-3                                        
C188 0.609 0.632 0.623 !       0.63 eA-3                                        
Q189 0.266 0.614 0.179 !       0.63 eA-3                                        
Q190 0.420 0.602 0.941 !       0.63 eA-3                                        
Q191 0.434 0.314 0.026 !       0.63 eA-3                                        
C192 0.248 0.030 0.492 !       0.62 eA-3                                        
Q193 0.409 0.154 0.884 !       0.62 eA-3                                        
Q194 0.327 0.090 0.577 !       0.62 eA-3                                        
Q195 0.230 0.019 0.437 !       0.62 eA-3                                        
Q196 0.752 0.347 0.021 !       0.62 eA-3                                        
C197 0.748 0.467 0.992 !       0.62 eA-3                                        
C198 0.545 0.734 0.599 !       0.61 eA-3                                        
Q199 0.608 0.089 0.580 !       0.61 eA-3                                        
;
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.484 0.000 2124 598 ' '
2 0.021 0.394 0.500 2123 597 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
