#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:26:36 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304884 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576699.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_1576699
loop_
_publ_author_name
'Zhong, Yangyang'
'Zeng, Jie'
'Li, Mingwei'
'Liang, Yuli'
'Guan, Shuman'
'Zhao, Kehan'
'Mu, Jiayi'
'Tang, Pei'
'Wang, Huijing'
'Chen, Fener'
_publ_section_title
;
 Stereodivergent access to α- and β-azanucleosides via
 catalyst-free, achiral modulator-controlled iodocyclization: a concise
 synthesis of forodesine.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4126
_journal_page_last               4136
_journal_paper_doi               10.1039/d5sc08431h
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H30 I N5 O8 S'
_chemical_formula_sum            'C33 H30 I N5 O8 S'
_chemical_formula_weight         783.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3460(4)
_cell_length_b                   26.0025(15)
_cell_length_c                   34.850(2)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    255(2)
_cell_measurement_theta_max      23.251
_cell_measurement_theta_min      2.337
_cell_volume                     6656.9(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      255.0
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            94520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.687
_diffrn_reflns_theta_min         1.920
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1643 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8287.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       needle
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 3362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         15499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0149P)²+3.1385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10094
_reflns_number_total             15499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08431h2.cif
_cod_data_source_block           mo_tp_zyy_20240517_a_0ma_a
_cod_depositor_comments          'Adding full bibliography for 1576699.cif.'
_cod_original_cell_volume        6656.8(7)
_cod_database_code               1576699
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_min   0.624
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C33(H33), C40(H40), C41(H41), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C32(H32A,H32B), C38(H38A,H38B),
 C44(H44A,H44B), C45(H45A,H45B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C27(H27), C3(H3), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C43(H43), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C55(H55), C56(H56), C60(H60), C61(H61), C65(H65), C67(H67),
  C68(H68)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C64(H64A,H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
I1 I 0.88297(7) 0.26068(2) 0.40080(2) 0.06554(15) Uani 1 1 d . . . . .
I2 I 1.19185(7) 0.70437(2) 0.59200(2) 0.06167(14) Uani 1 1 d . . . . .
S1 S 0.3853(2) 0.36097(7) 0.47831(5) 0.0553(5) Uani 1 1 d . . . . .
S2 S 0.6782(2) 0.64398(6) 0.50085(4) 0.0428(4) Uani 1 1 d . . . . .
O1 O 0.7431(6) 0.33305(17) 0.62916(11) 0.0541(12) Uani 1 1 d . . . . .
O2 O 0.8605(6) 0.59397(16) 0.62011(11) 0.0498(11) Uani 1 1 d . . . . .
O13 O 1.0178(6) 0.42439(17) 0.61472(12) 0.0535(11) Uani 1 1 d . . . . .
O11 O 0.2685(6) 0.3878(2) 0.45186(14) 0.0708(14) Uani 1 1 d . . . . .
O3 O 0.3347(6) 0.31218(17) 0.49364(15) 0.0712(15) Uani 1 1 d . . . . .
O15 O 0.5643(9) 0.4875(2) 0.63949(17) 0.097(2) Uani 1 1 d . . . . .
O5 O 0.4132(7) 0.31129(18) 0.39294(14) 0.0663(14) Uani 1 1 d . . . . .
O6 O 0.7232(5) 0.66205(16) 0.59337(12) 0.0550(11) Uani 1 1 d . . . . .
O14 O 0.5543(5) 0.61288(19) 0.52242(13) 0.0565(12) Uani 1 1 d . . . . .
O8 O 0.7592(11) 0.5653(3) 0.32042(19) 0.128(3) Uani 1 1 d . . . . .
O9 O 0.6426(6) 0.69708(16) 0.49404(12) 0.0562(12) Uani 1 1 d . . . . .
O12 O 1.2685(7) 0.60594(19) 0.35182(12) 0.0661(14) Uani 1 1 d . . . . .
N1 N 0.8861(7) 0.33328(18) 0.57053(13) 0.0449(12) Uani 1 1 d . . . . .
C2 C 0.8015(8) 0.3375(2) 0.50874(16) 0.0391(13) Uani 1 1 d . . . . .
N3 N 0.5799(6) 0.3558(2) 0.45687(14) 0.0461(13) Uani 1 1 d . . . . .
O4 O 0.5514(6) 0.3673(2) 0.35346(15) 0.0702(14) Uani 1 1 d . . . . .
N5 N 0.8840(6) 0.43141(18) 0.49993(13) 0.0409(11) Uani 1 1 d . . . . .
N6 N 0.9890(7) 0.47090(19) 0.55831(15) 0.0415(12) Uani 1 1 d . . . . .
O7 O 0.4753(7) 0.5500(2) 0.60418(16) 0.0786(15) Uani 1 1 d . . . . .
N8 N 0.8720(6) 0.63760(18) 0.52137(13) 0.0389(11) Uani 1 1 d . . . . .
N9 N 1.1903(7) 0.68391(18) 0.41240(13) 0.0493(12) Uani 1 1 d . . . . .
O10 O 1.0397(6) 0.71197(18) 0.35806(12) 0.0600(13) Uani 1 1 d . . . . .
N11 N 1.2052(7) 0.5438(2) 0.39752(14) 0.0517(13) Uani 1 1 d . . . . .
N12 N 1.1281(7) 0.56676(19) 0.46242(13) 0.0430(12) Uani 1 1 d . . . . .
C1 C 0.290(2) 0.3941(8) 0.7184(4) 0.153(7) Uani 1 1 d . . . . .
H1 H 0.1888 0.4100 0.7292 0.183 Uiso 1 1 calc R U . . .
C27 C 0.443(2) 0.4188(5) 0.7161(4) 0.145(6) Uani 1 1 d . . . . .
H27 H 0.4490 0.4525 0.7251 0.174 Uiso 1 1 calc R U . . .
C3 C 0.5986(16) 0.3968(5) 0.7006(3) 0.113(3) Uani 1 1 d . . . . .
H3 H 0.7064 0.4154 0.6991 0.135 Uiso 1 1 calc R U . . .
C4 C 0.5913(12) 0.3470(4) 0.6876(2) 0.081(3) Uani 1 1 d . . . . .
C5 C 0.7507(12) 0.3233(4) 0.6686(2) 0.101(3) Uani 1 1 d . . . . .
H5A H 0.8620 0.3375 0.6792 0.121 Uiso 1 1 calc R U . . .
H5B H 0.7506 0.2865 0.6731 0.121 Uiso 1 1 calc R U . . .
C6 C 0.8987(10) 0.3145(2) 0.60926(17) 0.0556(18) Uani 1 1 d . . . . .
H6A H 0.9008 0.2772 0.6095 0.067 Uiso 1 1 calc R U . . .
H6B H 1.0091 0.3270 0.6213 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8164(8) 0.3070(2) 0.53988(17) 0.0464(15) Uani 1 1 d . . . . .
H7 H 0.7835 0.2725 0.5404 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7299(7) 0.3217(2) 0.47018(16) 0.0410(14) Uani 1 1 d . . . . .
H8 H 0.6871 0.2860 0.4712 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6106(8) 0.3775(2) 0.41899(18) 0.0496(16) Uani 1 1 d . . . . .
H9 H 0.5701 0.4134 0.4186 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5130(10) 0.3476(3) 0.3877(2) 0.0526(17) Uani 1 1 d . . . . .
C11 C 0.4608(10) 0.3439(4) 0.3214(2) 0.084(3) Uani 1 1 d . . . . .
H11A H 0.4566 0.3070 0.3251 0.100 Uiso 1 1 calc R U . . .
H11B H 0.5300 0.3507 0.2982 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2709(11) 0.3639(4) 0.3164(2) 0.071(2) Uani 1 1 d . . . . .
C13 C 0.1495(12) 0.3371(4) 0.2940(2) 0.100(3) Uani 1 1 d . . . . .
H13 H 0.1815 0.3056 0.2833 0.120 Uiso 1 1 calc R U . . .
C14 C -0.0281(15) 0.3588(6) 0.2875(3) 0.117(4) Uani 1 1 d . . . . .
H14 H -0.1109 0.3420 0.2717 0.141 Uiso 1 1 calc R U . . .
C15 C -0.0737(15) 0.4031(5) 0.3041(3) 0.112(4) Uani 1 1 d . . . . .
H15 H -0.1903 0.4160 0.3003 0.134 Uiso 1 1 calc R U . . .
C16 C 0.4309(15) 0.3201(5) 0.6899(3) 0.120(4) Uani 1 1 d . . . . .
H16 H 0.4243 0.2862 0.6815 0.144 Uiso 1 1 calc R U . . .
C17 C 0.2770(18) 0.3448(7) 0.7051(3) 0.150(7) Uani 1 1 d . . . . .
H17 H 0.1661 0.3275 0.7062 0.180 Uiso 1 1 calc R U . . .
C18 C 0.9188(7) 0.3832(2) 0.55855(17) 0.0380(14) Uani 1 1 d . . . . .
C19 C 0.8694(7) 0.3866(2) 0.51973(16) 0.0358(13) Uani 1 1 d . . . . .
C20 C 0.9453(8) 0.4699(2) 0.52068(18) 0.0447(16) Uani 1 1 d . . . . .
H20 H 0.9608 0.5008 0.5076 0.054 Uiso 1 1 calc R U . . .
C21 C 0.9768(8) 0.4275(2) 0.57738(18) 0.0384(14) Uani 1 1 d . . . . .
C22 C 1.0459(10) 0.4721(3) 0.63486(19) 0.060(2) Uani 1 1 d . . . . .
H22A H 1.1413 0.4912 0.6226 0.090 Uiso 1 1 calc R U . . .
H22B H 1.0794 0.4650 0.6609 0.090 Uiso 1 1 calc R U . . .
H22C H 0.9355 0.4918 0.6345 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4233(7) 0.4031(2) 0.51761(19) 0.0456(16) Uani 1 1 d . . . . .
C24 C 0.4422(8) 0.3840(3) 0.5542(2) 0.0539(18) Uani 1 1 d . . . . .
H24 H 0.4335 0.3488 0.5584 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4739(9) 0.4166(3) 0.5847(2) 0.0578(19) Uani 1 1 d . . . . .
H25 H 0.4913 0.4040 0.6094 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4786(8) 0.4684(3) 0.57720(19) 0.0446(16) Uani 1 1 d . . . . .
N27 N 0.5084(7) 0.5045(2) 0.60921(18) 0.0559(15) Uani 1 1 d . . . . .
C28 C 0.4547(8) 0.4888(2) 0.54121(19) 0.0479(16) Uani 1 1 d . . . . .
H28 H 0.4577 0.5241 0.5373 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4259(8) 0.4552(3) 0.5107(2) 0.0489(16) Uani 1 1 d . . . . .
H29 H 0.4086 0.4678 0.4860 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0438(13) 0.4300(4) 0.3264(3) 0.106(3) Uani 1 1 d . . . . .
H30 H 0.0093 0.4611 0.3375 0.127 Uiso 1 1 calc R U . . .
C31 C 0.2167(13) 0.4100(4) 0.3324(3) 0.091(3) Uani 1 1 d . . . . .
H31 H 0.2984 0.4282 0.3476 0.109 Uiso 1 1 calc R U . . .
C32 C 0.8206(9) 0.3754(2) 0.41544(18) 0.0535(17) Uani 1 1 d . . . . .
H32A H 0.8578 0.3723 0.3888 0.064 Uiso 1 1 calc R U . . .
H32B H 0.8763 0.4059 0.4264 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8717(8) 0.3275(2) 0.43814(16) 0.0460(15) Uani 1 1 d . . . . .
H33 H 0.9918 0.3327 0.4498 0.055 Uiso 1 1 calc R U . . .
C34 C 1.121(2) 0.5349(5) 0.7422(3) 0.129(5) Uani 1 1 d . . . . .
H34 H 1.1919 0.5196 0.7611 0.155 Uiso 1 1 calc R U . . .
C35 C 1.2018(17) 0.5610(4) 0.7133(3) 0.114(4) Uani 1 1 d . . . . .
H35 H 1.3281 0.5629 0.7120 0.137 Uiso 1 1 calc R U . . .
C36 C 1.0972(13) 0.5848(3) 0.6859(3) 0.086(3) Uani 1 1 d . . . . .
H36 H 1.1542 0.6027 0.6662 0.103 Uiso 1 1 calc R U . . .
C37 C 0.9094(11) 0.5826(3) 0.68692(18) 0.0583(19) Uani 1 1 d . . . . .
C38 C 0.7973(11) 0.6097(3) 0.65762(17) 0.0632(19) Uani 1 1 d . . . . .
H38A H 0.6699 0.6009 0.6608 0.076 Uiso 1 1 calc R U . . .
H38B H 0.8100 0.6467 0.6605 0.076 Uiso 1 1 calc R U . . .
C39 C 0.8162(8) 0.6247(2) 0.59060(17) 0.0416(13) Uani 1 1 d . . . . .
C40 C 0.9004(8) 0.6032(2) 0.55411(15) 0.0391(13) Uani 1 1 d . . . . .
H40 H 0.8491 0.5692 0.5485 0.047 Uiso 1 1 calc R U . . .
C41 C 1.0332(7) 0.6705(2) 0.51299(16) 0.0393(14) Uani 1 1 d . . . . .
H41 H 1.0023 0.7067 0.5172 0.047 Uiso 1 1 calc R U . . .
C42 C 1.1004(8) 0.6631(2) 0.47239(15) 0.0394(14) Uani 1 1 d . . . . .
C43 C 1.1323(8) 0.7022(2) 0.44705(16) 0.0462(15) Uani 1 1 d . . . . .
H43 H 1.1166 0.7369 0.4527 0.055 Uiso 1 1 calc R U . . .
C44 C 1.2080(11) 0.7146(3) 0.37834(18) 0.0624(19) Uani 1 1 d . . . . .
H44A H 1.2351 0.7500 0.3851 0.075 Uiso 1 1 calc R U . . .
H44B H 1.3061 0.7016 0.3625 0.075 Uiso 1 1 calc R U . . .
C45 C 1.0470(12) 0.7384(4) 0.3229(2) 0.095(3) Uani 1 1 d . . . . .
H45A H 1.1373 0.7229 0.3063 0.114 Uiso 1 1 calc R U . . .
H45B H 1.0808 0.7740 0.3272 0.114 Uiso 1 1 calc R U . . .
C46 C 0.8639(13) 0.7357(4) 0.3047(2) 0.079(2) Uani 1 1 d . . . . .
C47 C 0.7554(17) 0.7774(4) 0.3015(3) 0.105(3) Uani 1 1 d . . . . .
H47 H 0.7986 0.8088 0.3105 0.126 Uiso 1 1 calc R U . . .
C48 C 0.5840(18) 0.7759(5) 0.2854(3) 0.130(5) Uani 1 1 d . . . . .
H48 H 0.5128 0.8053 0.2837 0.156 Uiso 1 1 calc R U . . .
C49 C 0.5217(16) 0.7291(7) 0.2721(3) 0.133(5) Uani 1 1 d . . . . .
H49 H 0.4049 0.7263 0.2620 0.159 Uiso 1 1 calc R U . . .
C50 C 0.8309(15) 0.5549(4) 0.7156(2) 0.103(3) Uani 1 1 d . . . . .
H50 H 0.7050 0.5516 0.7167 0.123 Uiso 1 1 calc R U . . .
C51 C 0.940(2) 0.5311(5) 0.7435(3) 0.126(5) Uani 1 1 d . . . . .
H51 H 0.8856 0.5124 0.7631 0.152 Uiso 1 1 calc R U . . .
C52 C 1.1085(8) 0.6000(2) 0.55546(17) 0.0450(15) Uani 1 1 d . . . . .
H52A H 1.1504 0.5920 0.5812 0.054 Uiso 1 1 calc R U . . .
H52B H 1.1533 0.5740 0.5379 0.054 Uiso 1 1 calc R U . . .
C53 C 1.1710(8) 0.6527(2) 0.54338(16) 0.0434(15) Uani 1 1 d . . . . .
H53 H 1.2910 0.6497 0.5313 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6931(8) 0.6146(2) 0.45493(16) 0.0410(14) Uani 1 1 d . . . . .
C55 C 0.6802(9) 0.5616(2) 0.45288(19) 0.0551(17) Uani 1 1 d . . . . .
H55 H 0.6667 0.5422 0.4751 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6874(10) 0.5382(3) 0.4179(2) 0.0620(19) Uani 1 1 d . . . . .
H56 H 0.6792 0.5026 0.4161 0.074 Uiso 1 1 calc R U . . .
C57 C 0.7065(9) 0.5669(3) 0.3860(2) 0.0581(18) Uani 1 1 d . . . . .
N58 N 0.7143(10) 0.5411(3) 0.3482(2) 0.084(2) Uani 1 1 d . . . . .
O59 O 0.6686(10) 0.4961(3) 0.34742(18) 0.112(2) Uani 1 1 d . . . . .
C60 C 0.7240(9) 0.6194(3) 0.38689(19) 0.0593(19) Uani 1 1 d . . . . .
H60 H 0.7419 0.6381 0.3645 0.071 Uiso 1 1 calc R U . . .
C61 C 0.7142(9) 0.6439(3) 0.42226(17) 0.0524(16) Uani 1 1 d . . . . .
H61 H 0.7217 0.6795 0.4239 0.063 Uiso 1 1 calc R U . . .
C62 C 1.1928(8) 0.6313(2) 0.41461(15) 0.0415(14) Uani 1 1 d . . . . .
C63 C 1.2238(8) 0.5925(3) 0.38772(16) 0.0441(15) Uani 1 1 d . . . . .
C64 C 1.2631(11) 0.5667(3) 0.3231(2) 0.083(3) Uani 1 1 d . . . . .
H64A H 1.3339 0.5378 0.3315 0.124 Uiso 1 1 calc R U . . .
H64B H 1.3124 0.5798 0.2996 0.124 Uiso 1 1 calc R U . . .
H64C H 1.1393 0.5561 0.3191 0.124 Uiso 1 1 calc R U . . .
C65 C 1.1624(9) 0.5340(2) 0.43457(19) 0.0504(16) Uani 1 1 d . . . . .
H65 H 1.1564 0.4995 0.4413 0.060 Uiso 1 1 calc R U . . .
C66 C 1.1417(7) 0.6166(2) 0.45179(16) 0.0381(13) Uani 1 1 d . . . . .
C67 C 0.6322(17) 0.6868(5) 0.2737(3) 0.118(4) Uani 1 1 d . . . . .
H67 H 0.5922 0.6555 0.2638 0.142 Uiso 1 1 calc R U . . .
C68 C 0.8008(16) 0.6902(4) 0.2899(3) 0.099(3) Uani 1 1 d . . . . .
H68 H 0.8745 0.6612 0.2908 0.118 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O11 S1 N3 105.7(3) . . ?
O11 S1 C23 106.8(3) . . ?
O3 S1 O11 121.0(3) . . ?
O3 S1 N3 109.2(3) . . ?
O3 S1 C23 107.5(3) . . ?
N3 S1 C23 105.6(3) . . ?
O14 S2 N8 105.8(2) . . ?
O14 S2 C54 105.7(3) . . ?
O9 S2 O14 121.2(3) . . ?
O9 S2 N8 109.7(3) . . ?
O9 S2 C54 106.1(3) . . ?
N8 S2 C54 107.6(3) . . ?
C5 O1 C6 112.7(5) . . ?
C39 O2 C38 116.5(5) . . ?
C21 O13 C22 116.9(5) . . ?
C63 O12 C64 117.4(6) . . ?
C7 N1 C6 126.0(5) . . ?
C7 N1 C18 107.3(5) . . ?
C18 N1 C6 126.1(5) . . ?
C7 C2 C8 126.1(5) . . ?
C7 C2 C19 106.4(5) . . ?
C19 C2 C8 127.5(5) . . ?
C8 N3 S1 124.0(4) . . ?
C9 N3 S1 121.6(4) . . ?
C9 N3 C8 113.6(4) . . ?
C10 O4 C11 116.0(6) . . ?
C20 N5 C19 113.6(5) . . ?
C21 N6 C20 117.4(5) . . ?
C40 N8 S2 122.5(4) . . ?
C40 N8 C41 113.0(4) . . ?
C41 N8 S2 124.0(4) . . ?
C43 N9 C44 124.4(5) . . ?
C43 N9 C62 107.6(5) . . ?
C62 N9 C44 126.9(5) . . ?
C45 O10 C44 112.0(5) . . ?
C63 N11 C65 116.8(5) . . ?
C65 N12 C66 113.8(5) . . ?
C27 C1 H1 119.9 . . ?
C27 C1 C17 120.2(16) . . ?
C17 C1 H1 119.9 . . ?
C1 C27 H27 118.9 . . ?
C1 C27 C3 122.2(16) . . ?
C3 C27 H27 118.9 . . ?
C27 C3 H3 120.4 . . ?
C4 C3 C27 119.1(12) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.7(10) . . ?
C16 C4 C3 119.6(10) . . ?
C16 C4 C5 119.5(11) . . ?
O1 C5 C4 109.4(6) . . ?
O1 C5 H5A 109.8 . . ?
O1 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
O1 C6 N1 106.9(5) . . ?
O1 C6 H6A 110.3 . . ?
O1 C6 H6B 110.3 . . ?
N1 C6 H6A 110.3 . . ?
N1 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
N1 C7 H7 124.3 . . ?
C2 C7 N1 111.4(5) . . ?
C2 C7 H7 124.3 . . ?
C2 C8 H8 109.8 . . ?
C2 C8 C33 112.7(5) . . ?
N3 C8 C2 112.1(5) . . ?
N3 C8 H8 109.8 . . ?
N3 C8 C33 102.5(5) . . ?
C33 C8 H8 109.8 . . ?
N3 C9 H9 109.6 . . ?
N3 C9 C10 112.3(5) . . ?
N3 C9 C32 102.3(5) . . ?
C10 C9 H9 109.6 . . ?
C10 C9 C32 113.3(5) . . ?
C32 C9 H9 109.6 . . ?
O5 C10 O4 124.3(6) . . ?
O5 C10 C9 125.4(6) . . ?
O4 C10 C9 110.3(6) . . ?
O4 C11 H11A 109.2 . . ?
O4 C11 H11B 109.2 . . ?
O4 C11 C12 112.0(7) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 119.6(9) . . ?
C13 C12 C31 118.8(8) . . ?
C31 C12 C11 121.5(8) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(10) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(11) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C30 122.4(12) . . ?
C30 C15 H15 118.8 . . ?
C4 C16 H16 120.6 . . ?
C4 C16 C17 118.8(12) . . ?
C17 C16 H16 120.6 . . ?
C1 C17 C16 120.0(15) . . ?
C1 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N1 C18 C19 107.8(5) . . ?
N1 C18 C21 133.4(6) . . ?
C21 C18 C19 118.7(6) . . ?
N5 C19 C2 131.3(5) . . ?
N5 C19 C18 121.6(5) . . ?
C18 C19 C2 107.0(5) . . ?
N5 C20 N6 129.0(6) . . ?
N5 C20 H20 115.5 . . ?
N6 C20 H20 115.5 . . ?
O13 C21 C18 118.4(6) . . ?
N6 C21 O13 122.0(6) . . ?
N6 C21 C18 119.6(6) . . ?
O13 C22 H22A 109.5 . . ?
O13 C22 H22B 109.5 . . ?
O13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S1 120.6(5) . . ?
C24 C23 C29 121.0(6) . . ?
C29 C23 S1 118.4(5) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 121.3 . . ?
C26 C25 C24 117.3(7) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 N27 118.9(6) . . ?
C28 C26 C25 123.4(6) . . ?
C28 C26 N27 117.7(6) . . ?
O15 N27 O7 122.9(6) . . ?
O15 N27 C26 118.5(6) . . ?
O7 N27 C26 118.6(6) . . ?
C26 C28 H28 120.8 . . ?
C26 C28 C29 118.3(6) . . ?
C29 C28 H28 120.8 . . ?
C23 C29 C28 119.2(6) . . ?
C23 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C15 C30 H30 120.8 . . ?
C15 C30 C31 118.4(12) . . ?
C31 C30 H30 120.8 . . ?
C12 C31 C30 121.9(10) . . ?
C12 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C9 C32 H32A 111.1 . . ?
C9 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C9 103.5(5) . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
I1 C33 H33 108.9 . . ?
C8 C33 I1 112.5(4) . . ?
C8 C33 H33 108.9 . . ?
C32 C33 I1 110.6(4) . . ?
C32 C33 C8 106.9(5) . . ?
C32 C33 H33 108.9 . . ?
C35 C34 H34 120.0 . . ?
C51 C34 H34 120.0 . . ?
C51 C34 C35 120.0(12) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(12) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(10) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 121.0(7) . . ?
C50 C37 C36 117.6(8) . . ?
C50 C37 C38 121.3(8) . . ?
O2 C38 C37 108.0(5) . . ?
O2 C38 H38A 110.1 . . ?
O2 C38 H38B 110.1 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O2 C39 C40 108.9(5) . . ?
O6 C39 O2 124.2(6) . . ?
O6 C39 C40 126.9(6) . . ?
N8 C40 C39 111.7(5) . . ?
N8 C40 H40 110.0 . . ?
N8 C40 C52 101.5(4) . . ?
C39 C40 H40 110.0 . . ?
C39 C40 C52 113.6(5) . . ?
C52 C40 H40 110.0 . . ?
N8 C41 H41 109.8 . . ?
N8 C41 C42 111.7(5) . . ?
N8 C41 C53 102.4(4) . . ?
C42 C41 H41 109.8 . . ?
C42 C41 C53 113.1(5) . . ?
C53 C41 H41 109.8 . . ?
C43 C42 C41 124.5(5) . . ?
C43 C42 C66 105.4(5) . . ?
C66 C42 C41 130.0(5) . . ?
N9 C43 C42 111.5(5) . . ?
N9 C43 H43 124.3 . . ?
C42 C43 H43 124.3 . . ?
N9 C44 H44A 110.2 . . ?
N9 C44 H44B 110.2 . . ?
O10 C44 N9 107.7(5) . . ?
O10 C44 H44A 110.2 . . ?
O10 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O10 C45 H45A 110.0 . . ?
O10 C45 H45B 110.0 . . ?
O10 C45 C46 108.2(6) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C47 C46 C45 122.1(10) . . ?
C47 C46 C68 117.4(9) . . ?
C68 C46 C45 120.5(10) . . ?
C46 C47 H47 118.3 . . ?
C46 C47 C48 123.4(11) . . ?
C48 C47 H47 118.3 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.7(12) . . ?
C49 C48 H48 121.1 . . ?
C48 C49 H49 120.1 . . ?
C67 C49 C48 119.8(12) . . ?
C67 C49 H49 120.1 . . ?
C37 C50 H50 120.0 . . ?
C37 C50 C51 120.0(11) . . ?
C51 C50 H50 120.0 . . ?
C34 C51 C50 120.8(12) . . ?
C34 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C40 C52 H52A 110.9 . . ?
C40 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 C40 104.3(5) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
I2 C53 H53 108.7 . . ?
C41 C53 I2 113.5(4) . . ?
C41 C53 H53 108.7 . . ?
C52 C53 I2 111.5(4) . . ?
C52 C53 C41 105.4(5) . . ?
C52 C53 H53 108.7 . . ?
C55 C54 S2 118.0(5) . . ?
C61 C54 S2 121.0(5) . . ?
C61 C54 C55 121.0(6) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.2(6) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 N58 119.2(7) . . ?
C56 C57 C60 122.9(6) . . ?
C60 C57 N58 117.9(7) . . ?
O8 N58 C57 119.4(8) . . ?
O8 N58 O59 124.1(8) . . ?
O59 N58 C57 116.4(8) . . ?
C57 C60 H60 120.9 . . ?
C57 C60 C61 118.1(6) . . ?
C61 C60 H60 120.9 . . ?
C54 C61 C60 119.1(6) . . ?
C54 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
N9 C62 C63 133.3(5) . . ?
N9 C62 C66 108.6(5) . . ?
C63 C62 C66 118.0(5) . . ?
O12 C63 C62 118.6(6) . . ?
N11 C63 O12 121.2(5) . . ?
N11 C63 C62 120.2(5) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 H65 115.5 . . ?
N12 C65 N11 128.9(6) . . ?
N12 C65 H65 115.5 . . ?
N12 C66 C42 130.8(5) . . ?
N12 C66 C62 122.2(5) . . ?
C62 C66 C42 106.8(5) . . ?
C49 C67 H67 119.9 . . ?
C68 C67 C49 120.2(12) . . ?
C68 C67 H67 119.9 . . ?
C46 C68 H68 119.3 . . ?
C67 C68 C46 121.4(11) . . ?
C67 C68 H68 119.3 . . ?
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
I1 C33 2.172(6) . ?
I2 C53 2.168(6) . ?
S1 O11 1.440(5) . ?
S1 O3 1.426(5) . ?
S1 N3 1.618(5) . ?
S1 C23 1.775(6) . ?
S2 O14 1.431(4) . ?
S2 O9 1.425(4) . ?
S2 N8 1.602(5) . ?
S2 C54 1.776(6) . ?
O1 C5 1.399(8) . ?
O1 C6 1.421(7) . ?
O2 C38 1.446(7) . ?
O2 C39 1.342(7) . ?
O13 C21 1.338(7) . ?
O13 C22 1.440(7) . ?
O15 N27 1.215(7) . ?
O5 C10 1.209(8) . ?
O6 C39 1.192(6) . ?
O8 N58 1.200(9) . ?
O12 C63 1.340(7) . ?
O12 C64 1.429(8) . ?
N1 C6 1.438(7) . ?
N1 C7 1.368(7) . ?
N1 C18 1.384(7) . ?
C2 C7 1.348(8) . ?
C2 C8 1.500(8) . ?
C2 C19 1.425(8) . ?
N3 C8 1.489(7) . ?
N3 C9 1.453(7) . ?
O4 C10 1.330(8) . ?
O4 C11 1.436(8) . ?
N5 C19 1.358(7) . ?
N5 C20 1.315(7) . ?
N6 C20 1.350(8) . ?
N6 C21 1.312(8) . ?
O7 N27 1.221(7) . ?
N8 C40 1.465(7) . ?
N8 C41 1.490(7) . ?
N9 C43 1.366(7) . ?
N9 C44 1.437(7) . ?
N9 C62 1.372(7) . ?
O10 C44 1.425(8) . ?
O10 C45 1.405(8) . ?
N11 C63 1.320(8) . ?
N11 C65 1.352(8) . ?
N12 C65 1.315(7) . ?
N12 C66 1.352(7) . ?
C1 H1 0.9300 . ?
C1 C27 1.299(19) . ?
C1 C17 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C3 1.386(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(13) . ?
C4 C5 1.479(11) . ?
C4 C16 1.373(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C33 1.535(8) . ?
C9 H9 0.9800 . ?
C9 C10 1.518(9) . ?
C9 C32 1.549(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(10) . ?
C12 C13 1.375(11) . ?
C12 C31 1.382(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.440(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.331(15) . ?
C15 H15 0.9300 . ?
C15 C30 1.356(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(8) . ?
C18 C21 1.394(8) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.375(9) . ?
C23 C29 1.376(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(9) . ?
C26 N27 1.474(8) . ?
C26 C28 1.373(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.388(12) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.523(8) . ?
C33 H33 0.9800 . ?
C34 H34 0.9300 . ?
C34 C35 1.349(16) . ?
C34 C51 1.335(17) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(11) . ?
C37 C38 1.489(9) . ?
C37 C50 1.361(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.520(8) . ?
C40 H40 0.9800 . ?
C40 C52 1.532(8) . ?
C41 H41 0.9800 . ?
C41 C42 1.511(7) . ?
C41 C53 1.536(8) . ?
C42 C43 1.366(8) . ?
C42 C66 1.439(8) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.488(11) . ?
C46 C47 1.350(13) . ?
C46 C68 1.372(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(16) . ?
C49 H49 0.9300 . ?
C49 C67 1.368(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(14) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.505(8) . ?
C53 H53 0.9800 . ?
C54 C55 1.384(8) . ?
C54 C61 1.378(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.364(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.347(9) . ?
C57 N58 1.480(9) . ?
C57 C60 1.370(9) . ?
N58 O59 1.219(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.389(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.395(8) . ?
C62 C66 1.402(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.363(13) . ?
C68 H68 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 N3 C8 C2 -64.0(6) . . . . ?
S1 N3 C8 C33 174.8(4) . . . . ?
S1 N3 C9 C10 -72.1(6) . . . . ?
S1 N3 C9 C32 166.1(4) . . . . ?
S1 C23 C24 C25 179.2(5) . . . . ?
S1 C23 C29 C28 179.7(4) . . . . ?
S2 N8 C40 C39 -73.3(6) . . . . ?
S2 N8 C40 C52 165.3(4) . . . . ?
S2 N8 C41 C42 -65.3(6) . . . . ?
S2 N8 C41 C53 173.4(4) . . . . ?
S2 C54 C55 C56 178.6(5) . . . . ?
S2 C54 C61 C60 -179.6(5) . . . . ?
O2 C39 C40 N8 -174.5(4) . . . . ?
O2 C39 C40 C52 -60.5(6) . . . . ?
O11 S1 N3 C8 -167.1(4) . . . . ?
O11 S1 N3 C9 1.8(5) . . . . ?
O11 S1 C23 C24 145.8(5) . . . . ?
O11 S1 C23 C29 -31.6(5) . . . . ?
O3 S1 N3 C8 -35.4(5) . . . . ?
O3 S1 N3 C9 133.5(5) . . . . ?
O3 S1 C23 C24 14.5(6) . . . . ?
O3 S1 C23 C29 -162.9(5) . . . . ?
O6 C39 C40 N8 6.6(8) . . . . ?
O6 C39 C40 C52 120.6(7) . . . . ?
O14 S2 N8 C40 3.1(5) . . . . ?
O14 S2 N8 C41 -168.2(4) . . . . ?
O14 S2 C54 C55 -33.8(6) . . . . ?
O14 S2 C54 C61 145.2(5) . . . . ?
O9 S2 N8 C40 135.5(4) . . . . ?
O9 S2 N8 C41 -35.9(5) . . . . ?
O9 S2 C54 C55 -163.6(5) . . . . ?
O9 S2 C54 C61 15.4(6) . . . . ?
N1 C18 C19 C2 1.4(6) . . . . ?
N1 C18 C19 N5 179.2(5) . . . . ?
N1 C18 C21 O13 2.4(10) . . . . ?
N1 C18 C21 N6 -177.3(6) . . . . ?
C2 C8 C33 I1 134.2(4) . . . . ?
C2 C8 C33 C32 -104.1(6) . . . . ?
N3 S1 C23 C24 -102.0(5) . . . . ?
N3 S1 C23 C29 80.6(5) . . . . ?
N3 C8 C33 I1 -105.1(4) . . . . ?
N3 C8 C33 C32 16.6(6) . . . . ?
N3 C9 C10 O5 3.4(9) . . . . ?
N3 C9 C10 O4 -177.1(5) . . . . ?
N3 C9 C32 C33 32.5(6) . . . . ?
O4 C11 C12 C13 -163.2(7) . . . . ?
O4 C11 C12 C31 19.8(11) . . . . ?
N8 S2 C54 C55 78.9(5) . . . . ?
N8 S2 C54 C61 -102.0(5) . . . . ?
N8 C40 C52 C53 34.8(6) . . . . ?
N8 C41 C42 C43 128.8(6) . . . . ?
N8 C41 C42 C66 -50.2(8) . . . . ?
N8 C41 C53 I2 -101.1(4) . . . . ?
N8 C41 C53 C52 21.2(5) . . . . ?
N9 C62 C63 O12 3.2(10) . . . . ?
N9 C62 C63 N11 -175.3(6) . . . . ?
N9 C62 C66 N12 178.7(5) . . . . ?
N9 C62 C66 C42 2.1(7) . . . . ?
O10 C45 C46 C47 110.2(9) . . . . ?
O10 C45 C46 C68 -71.1(10) . . . . ?
C1 C27 C3 C4 0(2) . . . . ?
C27 C1 C17 C16 2(2) . . . . ?
C27 C3 C4 C5 176.0(9) . . . . ?
C27 C3 C4 C16 0.2(15) . . . . ?
C3 C4 C5 O1 -89.1(10) . . . . ?
C3 C4 C16 C17 1.0(15) . . . . ?
C4 C16 C17 C1 -2.0(19) . . . . ?
C5 O1 C6 N1 -172.0(6) . . . . ?
C5 C4 C16 C17 -174.8(9) . . . . ?
C6 O1 C5 C4 175.8(7) . . . . ?
C6 N1 C7 C2 171.7(6) . . . . ?
C6 N1 C18 C19 -172.7(6) . . . . ?
C6 N1 C18 C21 3.0(11) . . . . ?
C7 N1 C6 O1 -95.8(7) . . . . ?
C7 N1 C18 C19 -0.7(6) . . . . ?
C7 N1 C18 C21 175.1(6) . . . . ?
C7 C2 C8 N3 126.0(6) . . . . ?
C7 C2 C8 C33 -118.9(7) . . . . ?
C7 C2 C19 N5 -179.0(6) . . . . ?
C7 C2 C19 C18 -1.5(6) . . . . ?
C8 C2 C7 N1 -179.7(5) . . . . ?
C8 C2 C19 N5 1.8(10) . . . . ?
C8 C2 C19 C18 179.4(5) . . . . ?
C8 N3 C9 C10 97.9(6) . . . . ?
C8 N3 C9 C32 -23.9(6) . . . . ?
C9 N3 C8 C2 126.3(5) . . . . ?
C9 N3 C8 C33 5.1(6) . . . . ?
C9 C32 C33 I1 92.0(5) . . . . ?
C9 C32 C33 C8 -30.8(6) . . . . ?
C10 O4 C11 C12 81.3(9) . . . . ?
C10 C9 C32 C33 -88.6(6) . . . . ?
C11 O4 C10 O5 2.3(10) . . . . ?
C11 O4 C10 C9 -177.2(6) . . . . ?
C11 C12 C13 C14 -175.8(8) . . . . ?
C11 C12 C31 C30 176.9(8) . . . . ?
C12 C13 C14 C15 -2.3(16) . . . . ?
C13 C12 C31 C30 -0.1(13) . . . . ?
C13 C14 C15 C30 2.1(18) . . . . ?
C14 C15 C30 C31 -0.9(17) . . . . ?
C15 C30 C31 C12 -0.1(15) . . . . ?
C16 C4 C5 O1 86.6(11) . . . . ?
C17 C1 C27 C3 -1(2) . . . . ?
C18 N1 C6 O1 74.8(8) . . . . ?
C18 N1 C7 C2 -0.3(7) . . . . ?
C19 C2 C7 N1 1.2(7) . . . . ?
C19 C2 C8 N3 -55.1(8) . . . . ?
C19 C2 C8 C33 60.0(8) . . . . ?
C19 N5 C20 N6 -2.2(9) . . . . ?
C19 C18 C21 O13 177.8(5) . . . . ?
C19 C18 C21 N6 -1.9(8) . . . . ?
C20 N5 C19 C2 176.5(6) . . . . ?
C20 N5 C19 C18 -0.7(8) . . . . ?
C20 N6 C21 O13 179.7(5) . . . . ?
C20 N6 C21 C18 -0.6(8) . . . . ?
C21 N6 C20 N5 3.0(9) . . . . ?
C21 C18 C19 C2 -175.1(5) . . . . ?
C21 C18 C19 N5 2.7(8) . . . . ?
C22 O13 C21 N6 10.4(9) . . . . ?
C22 O13 C21 C18 -169.3(5) . . . . ?
C23 S1 N3 C8 79.9(5) . . . . ?
C23 S1 N3 C9 -111.2(5) . . . . ?
C23 C24 C25 C26 2.4(9) . . . . ?
C24 C23 C29 C28 2.4(9) . . . . ?
C24 C25 C26 N27 178.8(5) . . . . ?
C24 C25 C26 C28 -0.4(10) . . . . ?
C25 C26 N27 O15 14.8(9) . . . . ?
C25 C26 N27 O7 -164.9(6) . . . . ?
C25 C26 C28 C29 -0.6(9) . . . . ?
C26 C28 C29 C23 -0.3(9) . . . . ?
N27 C26 C28 C29 -179.8(5) . . . . ?
C28 C26 N27 O15 -166.0(6) . . . . ?
C28 C26 N27 O7 14.3(8) . . . . ?
C29 C23 C24 C25 -3.5(9) . . . . ?
C31 C12 C13 C14 1.3(13) . . . . ?
C32 C9 C10 O5 118.7(7) . . . . ?
C32 C9 C10 O4 -61.8(7) . . . . ?
C34 C35 C36 C37 -0.1(15) . . . . ?
C35 C34 C51 C50 -1(2) . . . . ?
C35 C36 C37 C38 178.3(8) . . . . ?
C35 C36 C37 C50 -1.8(13) . . . . ?
C36 C37 C38 O2 52.9(9) . . . . ?
C36 C37 C50 C51 2.1(13) . . . . ?
C37 C50 C51 C34 -0.6(17) . . . . ?
C38 O2 C39 O6 -3.4(9) . . . . ?
C38 O2 C39 C40 177.7(5) . . . . ?
C38 C37 C50 C51 -178.0(8) . . . . ?
C39 O2 C38 C37 -160.7(6) . . . . ?
C39 C40 C52 C53 -85.1(6) . . . . ?
C40 N8 C41 C42 122.6(5) . . . . ?
C40 N8 C41 C53 1.3(6) . . . . ?
C40 C52 C53 I2 88.1(5) . . . . ?
C40 C52 C53 C41 -35.5(6) . . . . ?
C41 N8 C40 C39 98.9(5) . . . . ?
C41 N8 C40 C52 -22.4(6) . . . . ?
C41 C42 C43 N9 -179.3(5) . . . . ?
C41 C42 C66 N12 1.8(11) . . . . ?
C41 C42 C66 C62 178.0(6) . . . . ?
C42 C41 C53 I2 138.4(4) . . . . ?
C42 C41 C53 C52 -99.2(6) . . . . ?
C43 N9 C44 O10 -90.9(7) . . . . ?
C43 N9 C62 C63 173.4(7) . . . . ?
C43 N9 C62 C66 -2.1(7) . . . . ?
C43 C42 C66 N12 -177.4(6) . . . . ?
C43 C42 C66 C62 -1.2(7) . . . . ?
C44 N9 C43 C42 170.0(6) . . . . ?
C44 N9 C62 C63 5.1(11) . . . . ?
C44 N9 C62 C66 -170.4(6) . . . . ?
C44 O10 C45 C46 -177.4(7) . . . . ?
C45 O10 C44 N9 -176.4(6) . . . . ?
C45 C46 C47 C48 -178.7(9) . . . . ?
C45 C46 C68 C67 178.8(8) . . . . ?
C46 C47 C48 C49 -0.1(16) . . . . ?
C47 C46 C68 C67 -2.5(13) . . . . ?
C47 C48 C49 C67 -2.5(18) . . . . ?
C48 C49 C67 C68 2.6(18) . . . . ?
C49 C67 C68 C46 -0.1(16) . . . . ?
C50 C37 C38 O2 -127.0(7) . . . . ?
C51 C34 C35 C36 1.7(18) . . . . ?
C53 C41 C42 C43 -116.2(7) . . . . ?
C53 C41 C42 C66 64.8(8) . . . . ?
C54 S2 N8 C40 -109.5(5) . . . . ?
C54 S2 N8 C41 79.2(5) . . . . ?
C54 C55 C56 C57 -0.2(11) . . . . ?
C55 C54 C61 C60 -0.6(10) . . . . ?
C55 C56 C57 N58 180.0(6) . . . . ?
C55 C56 C57 C60 1.7(12) . . . . ?
C56 C57 N58 O8 -168.5(8) . . . . ?
C56 C57 N58 O59 13.4(11) . . . . ?
C56 C57 C60 C61 -2.6(12) . . . . ?
C57 C60 C61 C54 2.0(10) . . . . ?
N58 C57 C60 C61 179.1(6) . . . . ?
C60 C57 N58 O8 9.9(11) . . . . ?
C60 C57 N58 O59 -168.2(7) . . . . ?
C61 C54 C55 C56 -0.4(10) . . . . ?
C62 N9 C43 C42 1.4(7) . . . . ?
C62 N9 C44 O10 75.4(8) . . . . ?
C63 N11 C65 N12 3.4(10) . . . . ?
C63 C62 C66 N12 2.3(9) . . . . ?
C63 C62 C66 C42 -174.2(5) . . . . ?
C64 O12 C63 N11 11.0(9) . . . . ?
C64 O12 C63 C62 -167.5(6) . . . . ?
C65 N11 C63 O12 179.1(6) . . . . ?
C65 N11 C63 C62 -2.4(9) . . . . ?
C65 N12 C66 C42 174.0(6) . . . . ?
C65 N12 C66 C62 -1.7(8) . . . . ?
C66 N12 C65 N11 -1.2(10) . . . . ?
C66 C42 C43 N9 -0.1(7) . . . . ?
C66 C62 C63 O12 178.4(5) . . . . ?
C66 C62 C63 N11 -0.1(9) . . . . ?
C68 C46 C47 C48 2.6(14) . . . . ?
