#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:03:58 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302555 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575525
loop_
_publ_author_name
'Sun, Yonghui'
'Shu, Yuqing'
'Zheng, Li'
'Song, Yufei'
'Huang, Baotong'
'Xu, Xiufang'
'Chen, Haohua'
'Chang, Junbiao'
'Xin, Pengyang'
_publ_section_title
;
 Cyclization-enhanced photoactivatable reversible room-temperature
 phosphorescence for efficient real-time light printing.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17812
_journal_page_last               17819
_journal_paper_doi               10.1039/d5sc05008a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C66 H51 N3 O3 S3'
_chemical_formula_sum            'C66 H51 N3 O3 S3'
_chemical_formula_weight         1030.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1113(4)
_cell_length_b                   18.0607(4)
_cell_length_c                   23.3276(6)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      58.18
_cell_measurement_theta_min      3.49
_cell_volume                     5333.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.829
_diffrn_reflns_theta_min         3.136
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.5723.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5146
_reflns_number_total             9772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05008a3.cif
_cod_data_source_block           cu_250326syq1_0m
_cod_depositor_comments
'Adding full bibliography for 1575524--1575526.cif.'
_cod_database_code               1575525
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.731
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C1
 1.14 with sigma of 0.001
 C30-C31
 1.2 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C52, C67, C53, C51
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(H67A)=Sof(C52)=Sof(H52A)=Sof(H52B)=1-FVAR(1)
 Sof(H67)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C16(H16A,H16B), C60(H60A,H60B), C29(H29A,H29B), C51(H51A,
 H51B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C24(H24), C25(H25), C66(H66), C56(H56), C46(H46),
 C21(H21), C6(H6), C47(H47), C5(H5), C40(H40), C58(H58), C14(H14), C28(H28),
 C22(H22), C34(H34), C59(H59), C15(H15), C43(H43), C27(H27), C36(H36), C44(H44),
  C62(H62), C37(H37), C50(H50), C49(H49), C63(H63), C8(H8), C9(H9), C30(H30),
 C67(H67), C67(H67A), C2(H2)
5.c X=CH2 refined with riding coordinates:
 C31(H31A,H31B), C53(H53A,H53B), C1(H1A,H1B), C52(H52A,H52B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80240(10) 0.46628(8) 0.67751(5) 0.0936(4) Uani 1 1 d . . . . .
S3 S 0.53800(10) 0.79365(7) 0.57046(6) 0.0935(4) Uani 1 1 d . . . . .
S2 S 0.66552(10) 0.73908(7) 0.88435(7) 0.0993(4) Uani 1 1 d . . . . .
O2 O 0.2268(2) 0.3896(2) 0.89864(14) 0.1000(10) Uani 1 1 d . . . . .
N2 N 0.5134(3) 0.6124(2) 0.88430(15) 0.0759(9) Uani 1 1 d . . . . .
N1 N 1.0180(3) 0.5195(2) 0.67116(17) 0.0843(10) Uani 1 1 d . . . . .
N3 N 0.3233(3) 0.7421(2) 0.49925(15) 0.0808(9) Uani 1 1 d . . . . .
O3 O -0.0723(3) 0.7011(2) 0.3414(2) 0.1248(13) Uani 1 1 d . . . . .
O1 O 1.4430(3) 0.5442(3) 0.6779(2) 0.1288(14) Uani 1 1 d . . . . .
C20 C 0.6190(3) 0.5914(2) 0.89009(16) 0.0714(10) Uani 1 1 d . . . . .
C32 C 0.4695(3) 0.6752(2) 0.84961(18) 0.0750(10) Uani 1 1 d . . . . .
C55 C 0.5124(3) 0.7163(2) 0.52338(18) 0.0733(10) Uani 1 1 d . . . . .
C23 C 0.4401(3) 0.5547(2) 0.88910(18) 0.0754(10) Uani 1 1 d . . . . .
C19 C 0.6963(3) 0.6448(2) 0.88790(18) 0.0759(11) Uani 1 1 d . . . . .
C10 C 1.0007(3) 0.5214(2) 0.72870(19) 0.0741(10) Uani 1 1 d . . . . .
C54 C 0.4104(3) 0.7004(2) 0.49025(19) 0.0738(10) Uani 1 1 d . . . . .
C26 C 0.2974(3) 0.4468(3) 0.8979(2) 0.0828(12) Uani 1 1 d . . . . .
C65 C 0.8305(3) 0.5151(2) 0.61880(18) 0.0728(10) Uani 1 1 d . . . . .
C12 C 0.8836(3) 0.5073(3) 0.79214(19) 0.0795(11) Uani 1 1 d . . . . .
H12 H 0.815736 0.498989 0.796046 0.095 Uiso 1 1 calc R U . . .
C64 C 0.9345(3) 0.5332(2) 0.61951(19) 0.0751(11) Uani 1 1 d . . . . .
C11 C 0.9016(3) 0.5020(2) 0.73668(18) 0.0743(10) Uani 1 1 d . . . . .
C42 C 0.3262(3) 0.7711(2) 0.55615(19) 0.0755(10) Uani 1 1 d . . . . .
C13 C 0.9635(3) 0.5247(2) 0.84252(19) 0.0778(11) Uani 1 1 d . . . . .
C18 C 0.8004(3) 0.6228(3) 0.89262(19) 0.0820(11) Uani 1 1 d . . . . .
H18 H 0.849548 0.658318 0.888785 0.098 Uiso 1 1 calc R U . . .
C41 C 0.4221(3) 0.7932(2) 0.5947(2) 0.0780(11) Uani 1 1 d . . . . .
C17 C 0.8327(3) 0.5507(3) 0.90270(19) 0.0819(12) Uani 1 1 d . . . . .
C35 C 0.3846(4) 0.7968(3) 0.7774(2) 0.0848(13) Uani 1 1 d . . . . .
C24 C 0.4072(3) 0.5489(3) 0.93955(19) 0.0790(11) Uani 1 1 d . . . . .
H24 H 0.432630 0.581628 0.970749 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3362(3) 0.4946(3) 0.94466(19) 0.0839(12) Uani 1 1 d . . . . .
H25 H 0.314606 0.490172 0.979448 0.101 Uiso 1 1 calc R U . . .
C66 C 0.7485(3) 0.5316(3) 0.56982(19) 0.0782(11) Uani 1 1 d . . . . .
H66 H 0.679510 0.522582 0.571548 0.094 Uiso 1 1 calc R U . . .
C56 C 0.5965(3) 0.6742(3) 0.51620(19) 0.0817(12) Uani 1 1 d . . . . .
H56 H 0.663831 0.684048 0.540077 0.098 Uiso 1 1 calc R U . . .
C57 C 0.5837(3) 0.6176(3) 0.47448(18) 0.0770(11) Uani 1 1 d . . . . .
C45 C 0.2212(3) 0.7308(3) 0.4585(2) 0.0777(11) Uani 1 1 d . . . . .
C7 C 1.1256(3) 0.5282(3) 0.6679(2) 0.0794(11) Uani 1 1 d . . . . .
C46 C 0.1586(4) 0.6684(3) 0.4621(2) 0.0871(12) Uani 1 1 d . . . . .
H46 H 0.182389 0.632632 0.491117 0.105 Uiso 1 1 calc R U . . .
C33 C 0.5325(4) 0.7356(2) 0.8431(2) 0.0791(11) Uani 1 1 d . . . . .
C21 C 0.6522(4) 0.5185(3) 0.89991(19) 0.0813(11) Uani 1 1 d . . . . .
H21 H 0.603288 0.481962 0.901854 0.098 Uiso 1 1 calc R U . . .
C6 C 1.1888(3) 0.4664(3) 0.6738(2) 0.0824(12) Uani 1 1 d . . . . .
H6 H 1.160202 0.419699 0.675893 0.099 Uiso 1 1 calc R U . . .
C47 C 0.0617(4) 0.6615(3) 0.4219(2) 0.0889(13) Uani 1 1 d . . . . .
H47 H 0.019176 0.621063 0.424437 0.107 Uiso 1 1 calc R U . . .
C5 C 1.2941(3) 0.4737(3) 0.6766(2) 0.0852(12) Uani 1 1 d . . . . .
H5 H 1.336633 0.431845 0.680742 0.102 Uiso 1 1 calc R U . . .
C40 C 0.4249(4) 0.8206(2) 0.6507(2) 0.0842(12) Uani 1 1 d . . . . .
H40 H 0.489624 0.833646 0.676035 0.101 Uiso 1 1 calc R U . . .
C58 C 0.4818(3) 0.6051(3) 0.4396(2) 0.0871(12) Uani 1 1 d . . . . .
H58 H 0.470701 0.568810 0.410297 0.104 Uiso 1 1 calc R U . . .
C14 C 1.0613(3) 0.5406(3) 0.8338(2) 0.0869(13) Uani 1 1 d . . . . .
H14 H 1.116698 0.552507 0.866470 0.104 Uiso 1 1 calc R U . . .
C28 C 0.4001(4) 0.5056(3) 0.8424(2) 0.0850(12) Uani 1 1 d . . . . .
H28 H 0.421492 0.509752 0.807499 0.102 Uiso 1 1 calc R U . . .
C22 C 0.7570(4) 0.4993(3) 0.90687(19) 0.0850(12) Uani 1 1 d . . . . .
H22 H 0.777070 0.450174 0.914621 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4895(4) 0.7931(2) 0.8058(2) 0.0845(12) Uani 1 1 d . . . . .
H34 H 0.533736 0.830915 0.799789 0.101 Uiso 1 1 calc R U . . .
C59 C 0.3964(4) 0.6451(3) 0.4474(2) 0.0888(13) Uani 1 1 d . . . . .
H59 H 0.328997 0.635026 0.423674 0.107 Uiso 1 1 calc R U . . .
C15 C 1.0793(3) 0.5395(3) 0.7777(2) 0.0852(12) Uani 1 1 d . . . . .
H15 H 1.146014 0.551267 0.773524 0.102 Uiso 1 1 calc R U . . .
C61 C 0.7655(3) 0.5611(3) 0.5181(2) 0.0834(12) Uani 1 1 d . . . . .
C43 C 0.2341(4) 0.7794(3) 0.5750(2) 0.0838(12) Uani 1 1 d . . . . .
H43 H 0.169411 0.765273 0.550174 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3304(4) 0.4520(3) 0.8472(2) 0.0880(13) Uani 1 1 d . . . . .
H27 H 0.305203 0.419056 0.816135 0.106 Uiso 1 1 calc R U . . .
C39 C 0.3336(4) 0.8290(3) 0.6700(2) 0.0879(13) Uani 1 1 d . . . . .
C36 C 0.3214(4) 0.7404(3) 0.7871(2) 0.0911(13) Uani 1 1 d . . . . .
H36 H 0.249010 0.742904 0.769847 0.109 Uiso 1 1 calc R U . . .
C44 C 0.2387(4) 0.8084(3) 0.6305(2) 0.0921(13) Uani 1 1 d . . . . .
H44 H 0.176185 0.814284 0.641742 0.111 Uiso 1 1 calc R U . . .
C62 C 0.8688(4) 0.5738(3) 0.5181(2) 0.0941(14) Uani 1 1 d . . . . .
H62 H 0.883252 0.591601 0.483667 0.113 Uiso 1 1 calc R U . . .
C37 C 0.3622(4) 0.6795(3) 0.8220(2) 0.0892(13) Uani 1 1 d . . . . .
H37 H 0.317465 0.641376 0.826839 0.107 Uiso 1 1 calc R U . . .
C38 C 0.3408(5) 0.8570(3) 0.7319(2) 0.1001(15) Uani 1 1 d . . . . .
H38A H 0.271235 0.871765 0.734919 0.120 Uiso 1 1 calc R U . . .
H38B H 0.386504 0.900099 0.739940 0.120 Uiso 1 1 calc R U . . .
C50 C 0.1855(4) 0.7815(3) 0.4152(2) 0.0889(13) Uani 1 1 d . . . . .
H50 H 0.226302 0.822907 0.412851 0.107 Uiso 1 1 calc R U . . .
C48 C 0.0269(4) 0.7131(3) 0.3783(2) 0.0890(13) Uani 1 1 d . . . . .
C4 C 1.3373(3) 0.5426(3) 0.6732(2) 0.0889(13) Uani 1 1 d . . . . .
C49 C 0.0894(4) 0.7722(3) 0.3747(2) 0.1019(15) Uani 1 1 d . . . . .
H49 H 0.066772 0.806656 0.344512 0.122 Uiso 1 1 calc R U . . .
C16 C 0.9440(4) 0.5278(3) 0.9039(2) 0.0919(13) Uani 1 1 d . . . . .
H16A H 0.958077 0.479450 0.922312 0.110 Uiso 1 1 calc R U . . .
H16B H 0.993141 0.562665 0.928144 0.110 Uiso 1 1 calc R U . . .
C63 C 0.9524(4) 0.5612(3) 0.5676(2) 0.0941(14) Uani 1 1 d . . . . .
H63 H 1.021001 0.571589 0.565903 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6746(3) 0.5747(3) 0.46404(19) 0.0885(13) Uani 1 1 d . . . . .
H60A H 0.701481 0.600916 0.434760 0.106 Uiso 1 1 calc R U . . .
H60B H 0.648440 0.527160 0.447072 0.106 Uiso 1 1 calc R U . . .
C8 C 1.1690(4) 0.5970(3) 0.6646(3) 0.0984(15) Uani 1 1 d . . . . .
H8 H 1.126632 0.638935 0.661146 0.118 Uiso 1 1 calc R U . . .
C29 C 0.2009(4) 0.3756(4) 0.9522(2) 0.1080(17) Uani 1 1 d . . . . .
H29A H 0.162663 0.417314 0.962634 0.130 Uiso 1 1 calc R U . . .
H29B H 0.264470 0.367902 0.983893 0.130 Uiso 1 1 calc R U . . .
C9 C 1.2740(4) 0.6047(3) 0.6662(2) 0.0977(14) Uani 1 1 d . . . . .
H9 H 1.302134 0.651269 0.662680 0.117 Uiso 1 1 calc R U . . .
C51 C -0.1128(6) 0.7439(5) 0.2887(3) 0.1546(19) Uani 1 1 d . . . . .
H51A H -0.103209 0.795994 0.298599 0.186 Uiso 1 1 calc R U . . .
H51B H -0.188127 0.734812 0.274294 0.186 Uiso 1 1 calc R U . . .
C30 C 0.1340(7) 0.3082(5) 0.9435(4) 0.170(4) Uani 1 1 d D . . . .
H30 H 0.147138 0.276436 0.914919 0.204 Uiso 1 1 calc R U . . .
C3 C 1.4934(6) 0.6179(5) 0.6792(6) 0.222(6) Uani 1 1 d . . . . .
H3A H 1.479857 0.637362 0.639171 0.267 Uiso 1 1 calc R U . . .
H3B H 1.463243 0.651980 0.702515 0.267 Uiso 1 1 calc R U . . .
C31 C 0.0668(7) 0.2858(6) 0.9654(4) 0.200(4) Uani 1 1 d D . . . .
H31A H 0.047577 0.313365 0.994579 0.240 Uiso 1 1 calc R U . . .
H31B H 0.033885 0.240740 0.953187 0.240 Uiso 1 1 calc R U . . .
C67 C -0.0596(7) 0.7264(6) 0.2381(4) 0.177(2) Uani 1 1 d . . . . .
H67 H -0.067899 0.760587 0.207429 0.212 Uiso 0.676(11) 1 calc R U P A 1
H67A H -0.035667 0.681076 0.227975 0.212 Uiso 0.324(11) 1 calc R U P A 2
C2 C 1.5969(9) 0.6125(6) 0.7028(6) 0.232(6) Uani 1 1 d D . . . .
H2 H 1.615189 0.567336 0.721929 0.278 Uiso 1 1 calc R U . . .
C53 C -0.0107(10) 0.6743(8) 0.2360(6) 0.166(3) Uani 0.676(11) 1 d . . P A 1
H53A H -0.000844 0.639060 0.266023 0.199 Uiso 0.676(11) 1 calc R U P A 1
H53B H 0.019069 0.667389 0.204361 0.199 Uiso 0.676(11) 1 calc R U P A 1
C1 C 1.6690(7) 0.6489(6) 0.7056(6) 0.267(7) Uani 1 1 d D . . . .
H1A H 1.660857 0.695548 0.688091 0.321 Uiso 1 1 calc R U . . .
H1B H 1.735884 0.632011 0.725357 0.321 Uiso 1 1 calc R U . . .
C52 C -0.056(2) 0.7992(18) 0.2101(13) 0.193(5) Uani 0.324(11) 1 d . . P A 2
H52A H -0.083031 0.840808 0.224681 0.232 Uiso 0.324(11) 1 calc R U P A 2
H52B H -0.027105 0.803618 0.177932 0.232 Uiso 0.324(11) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C65 S1 C11 99.6(2) . . ?
C55 S3 C41 99.0(2) . . ?
C19 S2 C33 100.1(2) . . ?
C26 O2 C29 117.5(4) . . ?
C20 N2 C32 120.7(3) . . ?
C20 N2 C23 117.2(3) . . ?
C32 N2 C23 116.1(3) . . ?
C10 N1 C64 121.3(3) . . ?
C10 N1 C7 116.6(4) . . ?
C64 N1 C7 119.0(4) . . ?
C54 N3 C45 118.0(3) . . ?
C42 N3 C54 120.3(3) . . ?
C42 N3 C45 117.7(3) . . ?
C48 O3 C51 122.1(5) . . ?
C4 O1 C3 117.3(5) . . ?
N2 C20 C19 120.7(4) . . ?
C21 C20 N2 122.0(4) . . ?
C21 C20 C19 117.3(4) . . ?
C33 C32 N2 121.2(4) . . ?
C37 C32 N2 121.3(4) . . ?
C37 C32 C33 117.5(4) . . ?
C54 C55 S3 120.8(3) . . ?
C56 C55 S3 119.0(3) . . ?
C56 C55 C54 120.0(4) . . ?
C24 C23 N2 119.5(4) . . ?
C24 C23 C28 119.2(4) . . ?
C28 C23 N2 121.4(4) . . ?
C20 C19 S2 120.6(3) . . ?
C18 C19 S2 119.4(3) . . ?
C18 C19 C20 119.9(4) . . ?
C11 C10 N1 120.1(4) . . ?
C15 C10 N1 121.8(4) . . ?
C15 C10 C11 118.1(4) . . ?
C55 C54 N3 120.0(4) . . ?
C55 C54 C59 118.4(4) . . ?
C59 C54 N3 121.5(4) . . ?
C25 C26 O2 124.4(4) . . ?
C27 C26 O2 115.1(4) . . ?
C27 C26 C25 120.4(4) . . ?
C64 C65 S1 120.9(3) . . ?
C66 C65 S1 118.6(3) . . ?
C66 C65 C64 120.4(4) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C65 C64 N1 120.2(4) . . ?
C63 C64 N1 122.3(4) . . ?
C63 C64 C65 117.5(4) . . ?
C10 C11 S1 120.6(3) . . ?
C12 C11 S1 119.4(3) . . ?
C12 C11 C10 119.9(4) . . ?
C41 C42 N3 120.5(4) . . ?
C43 C42 N3 121.4(4) . . ?
C43 C42 C41 118.2(4) . . ?
C12 C13 C16 122.0(4) . . ?
C14 C13 C12 116.6(4) . . ?
C14 C13 C16 121.4(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 C19 122.4(4) . . ?
C17 C18 H18 118.8 . . ?
C42 C41 S3 120.2(3) . . ?
C40 C41 S3 119.2(4) . . ?
C40 C41 C42 120.3(4) . . ?
C18 C17 C22 117.1(4) . . ?
C18 C17 C16 121.1(4) . . ?
C22 C17 C16 121.7(5) . . ?
C34 C35 C36 117.4(4) . . ?
C34 C35 C38 121.5(5) . . ?
C36 C35 C38 120.8(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C61 122.3(4) . . ?
C61 C66 H66 118.9 . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.2(4) . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C60 122.6(4) . . ?
C58 C57 C56 116.9(4) . . ?
C58 C57 C60 120.4(4) . . ?
C46 C45 N3 122.0(4) . . ?
C50 C45 N3 118.6(4) . . ?
C50 C45 C46 119.4(4) . . ?
C6 C7 N1 118.7(4) . . ?
C6 C7 C8 119.3(4) . . ?
C8 C7 N1 121.7(4) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 H46 120.6 . . ?
C32 C33 S2 119.8(4) . . ?
C34 C33 S2 120.1(4) . . ?
C34 C33 C32 120.0(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 121.9(5) . . ?
C39 C40 H40 119.0 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(4) . . ?
C59 C58 H58 119.2 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C17 C22 C21 122.2(5) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C35 C34 C33 122.6(5) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.6(4) . . ?
C58 C59 H59 119.7 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C66 C61 C60 121.1(4) . . ?
C62 C61 C66 116.4(4) . . ?
C62 C61 C60 122.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C40 C39 C38 120.1(5) . . ?
C44 C39 C40 116.8(4) . . ?
C44 C39 C38 123.1(5) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(5) . . ?
C37 C36 H36 119.1 . . ?
C43 C44 C39 122.3(5) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.6(4) . . ?
C63 C62 H62 118.7 . . ?
C32 C37 C36 120.3(5) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C35 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
C39 C38 C35 110.2(4) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C45 C50 H50 119.8 . . ?
C45 C50 C49 120.5(4) . . ?
C49 C50 H50 119.8 . . ?
C47 C48 O3 115.8(5) . . ?
C49 C48 O3 124.8(5) . . ?
C49 C48 C47 119.4(4) . . ?
O1 C4 C5 116.1(5) . . ?
O1 C4 C9 124.1(5) . . ?
C5 C4 C9 119.8(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
C17 C16 C13 113.1(4) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C57 C60 C61 115.9(4) . . ?
C57 C60 H60A 108.3 . . ?
C57 C60 H60B 108.3 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
O2 C29 H29A 110.2 . . ?
O2 C29 H29B 110.2 . . ?
O2 C29 C30 107.4(5) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
O3 C51 H51A 108.8 . . ?
O3 C51 H51B 108.8 . . ?
O3 C51 C67 113.8(6) . . ?
H51A C51 H51B 107.7 . . ?
C67 C51 H51A 108.8 . . ?
C67 C51 H51B 108.8 . . ?
C29 C30 H30 113.0 . . ?
C31 C30 C29 134.0(9) . . ?
C31 C30 H30 113.0 . . ?
O1 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 O1 110.0(7) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C51 C67 H67 117.7 . . ?
C51 C67 H67A 128.4 . . ?
C53 C67 C51 124.5(13) . . ?
C53 C67 H67 117.7 . . ?
C52 C67 C51 103.2(14) . . ?
C52 C67 H67A 128.4 . . ?
C3 C2 H2 111.9 . . ?
C1 C2 C3 136.3(14) . . ?
C1 C2 H2 111.9 . . ?
C67 C53 H53A 120.0 . . ?
C67 C53 H53B 120.0 . . ?
H53A C53 H53B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C67 C52 H52A 120.0 . . ?
C67 C52 H52B 120.0 . . ?
H52A C52 H52B 120.0 . . ?
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 C65 1.747(4) . ?
S1 C11 1.754(4) . ?
S3 C55 1.754(4) . ?
S3 C41 1.754(5) . ?
S2 C19 1.747(5) . ?
S2 C33 1.760(5) . ?
O2 C26 1.390(5) . ?
O2 C29 1.400(6) . ?
N2 C20 1.409(5) . ?
N2 C32 1.424(5) . ?
N2 C23 1.442(5) . ?
N1 C10 1.419(5) . ?
N1 C64 1.423(6) . ?
N1 C7 1.440(5) . ?
N3 C54 1.429(5) . ?
N3 C42 1.418(5) . ?
N3 C45 1.440(5) . ?
O3 C48 1.378(5) . ?
O3 C51 1.433(8) . ?
O1 C4 1.362(5) . ?
O1 C3 1.484(9) . ?
C20 C19 1.410(6) . ?
C20 C21 1.386(6) . ?
C32 C33 1.400(6) . ?
C32 C37 1.388(6) . ?
C55 C54 1.389(6) . ?
C55 C56 1.386(6) . ?
C23 C24 1.359(6) . ?
C23 C28 1.397(6) . ?
C19 C18 1.398(6) . ?
C10 C11 1.404(6) . ?
C10 C15 1.365(6) . ?
C54 C59 1.392(6) . ?
C26 C25 1.380(6) . ?
C26 C27 1.365(6) . ?
C65 C64 1.398(6) . ?
C65 C66 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(6) . ?
C12 C13 1.391(6) . ?
C64 C63 1.388(6) . ?
C42 C41 1.400(6) . ?
C42 C43 1.396(6) . ?
C13 C14 1.380(6) . ?
C13 C16 1.519(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(6) . ?
C41 C40 1.388(6) . ?
C17 C22 1.380(7) . ?
C17 C16 1.510(6) . ?
C35 C34 1.364(6) . ?
C35 C36 1.369(7) . ?
C35 C38 1.524(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C66 H66 0.9300 . ?
C66 C61 1.389(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.391(6) . ?
C57 C58 1.390(6) . ?
C57 C60 1.494(6) . ?
C45 C46 1.409(6) . ?
C45 C50 1.353(6) . ?
C7 C6 1.375(6) . ?
C7 C8 1.378(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(6) . ?
C33 C34 1.378(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.371(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.393(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.355(7) . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C59 H59 0.9300 . ?
C15 H15 0.9300 . ?
C61 C62 1.374(6) . ?
C61 C60 1.513(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(7) . ?
C27 H27 0.9300 . ?
C39 C44 1.393(7) . ?
C39 C38 1.509(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(7) . ?
C44 H44 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.387(7) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C49 1.374(7) . ?
C48 C49 1.361(7) . ?
C4 C9 1.379(7) . ?
C49 H49 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C63 H63 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.483(9) . ?
C9 H9 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C67 1.550(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.198(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.329(13) . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C67 H67 0.9300 . ?
C67 H67A 0.9300 . ?
C67 C53 1.147(13) . ?
C67 C52 1.47(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.1397(11) . ?
C53 H53A 0.9300 . ?
C53 H53B 0.9300 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C52 H52A 0.9300 . ?
C52 H52B 0.9300 . ?
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 C65 C64 N1 -7.1(6) . . . . ?
S1 C65 C64 C63 169.8(4) . . . . ?
S1 C65 C66 C61 -171.1(4) . . . . ?
S3 C55 C54 N3 -7.2(6) . . . . ?
S3 C55 C54 C59 170.8(4) . . . . ?
S3 C55 C56 C57 -172.2(3) . . . . ?
S3 C41 C40 C39 173.0(4) . . . . ?
S2 C19 C18 C17 172.0(3) . . . . ?
S2 C33 C34 C35 -173.3(3) . . . . ?
O2 C26 C25 C24 179.1(4) . . . . ?
O2 C26 C27 C28 -179.4(4) . . . . ?
O2 C29 C30 C31 -152.6(12) . . . . ?
N2 C20 C19 S2 5.5(5) . . . . ?
N2 C20 C19 C18 -178.8(4) . . . . ?
N2 C20 C21 C22 -178.5(4) . . . . ?
N2 C32 C33 S2 -6.6(6) . . . . ?
N2 C32 C33 C34 175.2(4) . . . . ?
N2 C32 C37 C36 -178.4(4) . . . . ?
N2 C23 C24 C25 179.3(4) . . . . ?
N2 C23 C28 C27 -179.4(4) . . . . ?
N1 C10 C11 S1 6.6(6) . . . . ?
N1 C10 C11 C12 -176.9(4) . . . . ?
N1 C10 C15 C14 -179.6(4) . . . . ?
N1 C64 C63 C62 180.0(5) . . . . ?
N1 C7 C6 C5 -173.8(4) . . . . ?
N1 C7 C8 C9 174.8(5) . . . . ?
N3 C54 C59 C58 -179.6(4) . . . . ?
N3 C42 C41 S3 6.1(6) . . . . ?
N3 C42 C41 C40 -179.1(4) . . . . ?
N3 C42 C43 C44 -179.4(4) . . . . ?
N3 C45 C46 C47 179.6(4) . . . . ?
N3 C45 C50 C49 178.8(4) . . . . ?
O3 C48 C49 C50 177.0(5) . . . . ?
O3 C51 C67 C53 17.1(16) . . . . ?
O3 C51 C67 C52 -144.2(14) . . . . ?
O1 C4 C9 C8 -177.1(5) . . . . ?
O1 C3 C2 C1 166.1(18) . . . . ?
C20 N2 C32 C33 -29.8(6) . . . . ?
C20 N2 C32 C37 151.6(4) . . . . ?
C20 N2 C23 C24 104.8(5) . . . . ?
C20 N2 C23 C28 -76.7(5) . . . . ?
C20 C19 C18 C17 -3.7(7) . . . . ?
C20 C21 C22 C17 -2.0(7) . . . . ?
C32 N2 C20 C19 30.4(5) . . . . ?
C32 N2 C20 C21 -151.7(4) . . . . ?
C32 N2 C23 C24 -102.2(4) . . . . ?
C32 N2 C23 C28 76.3(5) . . . . ?
C32 C33 C34 C35 4.8(7) . . . . ?
C55 S3 C41 C42 -34.7(4) . . . . ?
C55 S3 C41 C40 150.5(4) . . . . ?
C55 C54 C59 C58 2.5(7) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C55 C56 C57 C60 176.5(4) . . . . ?
C23 N2 C20 C19 -177.9(4) . . . . ?
C23 N2 C20 C21 0.1(6) . . . . ?
C23 N2 C32 C33 178.2(4) . . . . ?
C23 N2 C32 C37 -0.4(6) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C23 C28 C27 C26 1.2(7) . . . . ?
C19 S2 C33 C32 33.0(4) . . . . ?
C19 S2 C33 C34 -148.8(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C19 C18 C17 C22 1.3(7) . . . . ?
C19 C18 C17 C16 176.3(4) . . . . ?
C10 N1 C64 C65 -30.0(6) . . . . ?
C10 N1 C64 C63 153.2(4) . . . . ?
C10 N1 C7 C6 86.4(5) . . . . ?
C10 N1 C7 C8 -87.5(6) . . . . ?
C54 N3 C42 C41 32.2(6) . . . . ?
C54 N3 C42 C43 -148.7(4) . . . . ?
C54 N3 C45 C46 77.6(5) . . . . ?
C54 N3 C45 C50 -101.7(5) . . . . ?
C54 C55 C56 C57 3.0(7) . . . . ?
C26 O2 C29 C30 -174.3(6) . . . . ?
C65 S1 C11 C10 -33.7(4) . . . . ?
C65 S1 C11 C12 149.8(4) . . . . ?
C65 C64 C63 C62 3.1(7) . . . . ?
C65 C66 C61 C62 -0.5(7) . . . . ?
C65 C66 C61 C60 176.7(4) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C12 C13 C16 C17 -30.4(6) . . . . ?
C64 N1 C10 C11 30.1(6) . . . . ?
C64 N1 C10 C15 -151.9(4) . . . . ?
C64 N1 C7 C6 -113.4(5) . . . . ?
C64 N1 C7 C8 72.7(6) . . . . ?
C64 C65 C66 C61 5.0(7) . . . . ?
C11 S1 C65 C64 34.0(4) . . . . ?
C11 S1 C65 C66 -149.9(4) . . . . ?
C11 C10 C15 C14 -1.6(7) . . . . ?
C11 C12 C13 C14 3.6(7) . . . . ?
C11 C12 C13 C16 -177.8(4) . . . . ?
C42 N3 C54 C55 -31.6(6) . . . . ?
C42 N3 C54 C59 150.5(4) . . . . ?
C42 N3 C45 C46 -79.8(5) . . . . ?
C42 N3 C45 C50 100.9(5) . . . . ?
C42 C41 C40 C39 -1.8(7) . . . . ?
C42 C43 C44 C39 -1.3(7) . . . . ?
C13 C12 C11 S1 170.3(4) . . . . ?
C13 C12 C11 C10 -6.2(7) . . . . ?
C13 C14 C15 C10 -1.0(7) . . . . ?
C18 C17 C22 C21 1.5(7) . . . . ?
C18 C17 C16 C13 -74.7(6) . . . . ?
C41 S3 C55 C54 35.3(4) . . . . ?
C41 S3 C55 C56 -149.4(4) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C41 C40 C39 C44 0.3(7) . . . . ?
C41 C40 C39 C38 178.3(4) . . . . ?
C35 C36 C37 C32 1.7(7) . . . . ?
C24 C23 C28 C27 -0.9(7) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C66 C65 C64 N1 176.9(4) . . . . ?
C66 C65 C64 C63 -6.2(6) . . . . ?
C66 C61 C62 C63 -2.7(8) . . . . ?
C66 C61 C60 C57 51.1(7) . . . . ?
C56 C55 C54 N3 177.7(4) . . . . ?
C56 C55 C54 C59 -4.4(6) . . . . ?
C56 C57 C58 C59 -2.2(7) . . . . ?
C56 C57 C60 C61 34.4(7) . . . . ?
C57 C58 C59 C54 0.9(8) . . . . ?
C45 N3 C54 C55 171.5(4) . . . . ?
C45 N3 C54 C59 -6.4(6) . . . . ?
C45 N3 C42 C41 -170.9(4) . . . . ?
C45 N3 C42 C43 8.2(6) . . . . ?
C45 C46 C47 C48 1.3(7) . . . . ?
C45 C50 C49 C48 1.9(9) . . . . ?
C7 N1 C10 C11 -170.1(4) . . . . ?
C7 N1 C10 C15 7.9(6) . . . . ?
C7 N1 C64 C65 170.7(4) . . . . ?
C7 N1 C64 C63 -6.0(7) . . . . ?
C7 C6 C5 C4 -0.3(7) . . . . ?
C7 C8 C9 C4 -2.1(8) . . . . ?
C46 C45 C50 C49 -0.5(8) . . . . ?
C46 C47 C48 O3 -178.8(4) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C33 S2 C19 C20 -32.7(4) . . . . ?
C33 S2 C19 C18 151.7(4) . . . . ?
C33 C32 C37 C36 3.0(7) . . . . ?
C21 C20 C19 S2 -172.6(3) . . . . ?
C21 C20 C19 C18 3.1(6) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C6 C5 C4 O1 178.4(4) . . . . ?
C6 C5 C4 C9 -0.8(7) . . . . ?
C47 C48 C49 C50 -1.7(8) . . . . ?
C5 C4 C9 C8 2.0(8) . . . . ?
C40 C39 C44 C43 1.3(7) . . . . ?
C40 C39 C38 C35 -73.9(6) . . . . ?
C58 C57 C60 C61 -149.6(5) . . . . ?
C14 C13 C16 C17 148.2(5) . . . . ?
C28 C23 C24 C25 0.8(7) . . . . ?
C22 C17 C16 C13 100.0(5) . . . . ?
C34 C35 C36 C37 -3.2(7) . . . . ?
C34 C35 C38 C39 95.1(6) . . . . ?
C15 C10 C11 S1 -171.5(4) . . . . ?
C15 C10 C11 C12 5.1(7) . . . . ?
C61 C62 C63 C64 1.4(9) . . . . ?
C43 C42 C41 S3 -173.0(3) . . . . ?
C43 C42 C41 C40 1.8(6) . . . . ?
C27 C26 C25 C24 1.3(7) . . . . ?
C36 C35 C34 C33 -0.1(7) . . . . ?
C36 C35 C38 C39 -78.6(6) . . . . ?
C44 C39 C38 C35 104.0(6) . . . . ?
C62 C61 C60 C57 -131.9(5) . . . . ?
C37 C32 C33 S2 172.0(3) . . . . ?
C37 C32 C33 C34 -6.1(6) . . . . ?
C38 C35 C34 C33 -174.0(4) . . . . ?
C38 C35 C36 C37 170.8(4) . . . . ?
C38 C39 C44 C43 -176.7(4) . . . . ?
C50 C45 C46 C47 -1.1(7) . . . . ?
C48 O3 C51 C67 71.6(9) . . . . ?
C4 O1 C3 C2 159.7(9) . . . . ?
C16 C13 C14 C15 -178.6(4) . . . . ?
C16 C17 C22 C21 -173.4(4) . . . . ?
C60 C57 C58 C59 -178.5(5) . . . . ?
C60 C61 C62 C63 -179.8(5) . . . . ?
C8 C7 C6 C5 0.3(7) . . . . ?
C29 O2 C26 C25 -5.9(7) . . . . ?
C29 O2 C26 C27 172.0(5) . . . . ?
C51 O3 C48 C47 -170.5(5) . . . . ?
C51 O3 C48 C49 10.7(9) . . . . ?
C3 O1 C4 C5 -175.3(7) . . . . ?
C3 O1 C4 C9 3.8(9) . . . . ?
