#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:37:24 +0300 (Mon, 04 May 2020) $
#$Revision: 251460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134623.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_4134623
loop_
_publ_author_name
'Steiman, Talia J.'
'Liu, Junyi'
'Mengiste, Amanuella'
'Doyle, Abigail G.'
_publ_section_title
;
 Synthesis of β-Phenethylamines via Ni/Photoredox Cross-Electrophile
 Coupling of Aliphatic Aziridines and Aryl Iodides.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7598
_journal_page_last               7605
_journal_paper_doi               10.1021/jacs.0c01724
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C28 H28 N2 O5 S'
_chemical_formula_weight         504.58
_chemical_name_common            TJS-A-01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.7330(11)
_cell_angle_beta                 89.6948(10)
_cell_angle_gamma                80.2803(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0580(4)
_cell_length_b                   8.2082(4)
_cell_length_c                   19.2630(10)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.2873
_cell_measurement_theta_min      2.5444
_cell_volume                     1242.51(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.441
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0448
_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)+(0.0597P)²+0.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10142
_reflns_number_total             12125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01724_si_002.cif
_cod_data_source_block           mo_PDJTJS1_0m
_cod_depositor_comments          'Adding full bibliography for 4134623.cif.'
_cod_database_code               4134623
_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_min   0.934
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1A C 0.0388(2) 0.6850(3) 0.25803(10) 0.0130(2) Uani 0.7453(14) 1 d . . P A 1
H1A H 0.0774 0.6325 0.2157 0.016 Uiso 0.7453(14) 1 calc R U P A 1
N2A N 0.18386(11) 0.73432(11) 0.29095(4) 0.01341(15) Uani 0.7453(14) 1 d D . P
A 1
H2A H 0.1621 0.7983 0.3240 0.016 Uiso 0.7453(14) 1 calc R U P A 1
S3A S 0.37748(3) 0.68204(4) 0.27207(2) 0.01299(7) Uani 0.7453(14) 1 d D . P A 1
O4A O 0.47404(12) 0.68232(12) 0.33469(5) 0.02046(17) Uani 0.7453(14) 1 d D . P
A 1
O5A O 0.39420(11) 0.53313(10) 0.23921(5) 0.02047(17) Uani 0.7453(14) 1 d D . P
A 1
C13A C -0.09560(19) 0.83995(19) 0.23546(9) 0.0186(2) Uani 0.7453(14) 1 d D U P
A 1
H13A H -0.1894 0.8053 0.2114 0.022 Uiso 0.7453(14) 1 calc R U P A 1
H13B H -0.1411 0.8848 0.2780 0.022 Uiso 0.7453(14) 1 calc R U P A 1
C14A C -0.0333(3) 0.9778(3) 0.18745(11) 0.0161(3) Uani 0.7453(14) 1 d D U P A 1
C15A C -0.0296(3) 1.13179(19) 0.20936(9) 0.0200(3) Uani 0.7453(14) 1 d D U P A
1
H15A H -0.0696 1.1512 0.2544 0.024 Uiso 0.7453(14) 1 calc R U P A 1
C16A C 0.0327(6) 1.2580(4) 0.1655(2) 0.0219(4) Uani 0.7453(14) 1 d D U P A 1
H16A H 0.0370 1.3615 0.1815 0.026 Uiso 0.7453(14) 1 calc R U P A 1
C17A C 0.0886(13) 1.2329(7) 0.0985(5) 0.0184(6) Uani 0.7453(14) 1 d D U P A 1
C18A C 0.0859(6) 1.0794(5) 0.0772(2) 0.0206(4) Uani 0.7453(14) 1 d D U P A 1
H18A H 0.1273 1.0594 0.0324 0.025 Uiso 0.7453(14) 1 calc R U P A 1
C19A C 0.0233(3) 0.9542(3) 0.12044(11) 0.0209(3) Uani 0.7453(14) 1 d D U P A 1
H19A H 0.0190 0.8511 0.1042 0.025 Uiso 0.7453(14) 1 calc R U P A 1
C20A C 0.16256(19) 1.35964(17) 0.04966(7) 0.0191(2) Uani 0.7453(14) 1 d D U P A
1
C21A C 0.1822(4) 1.5169(3) 0.07752(10) 0.0276(3) Uani 0.7453(14) 1 d D U P A 1
H21A H 0.2354 1.5886 0.0421 0.033 Uiso 0.7453(14) 1 calc R U P A 1
H21B H 0.2529 1.4889 0.1202 0.033 Uiso 0.7453(14) 1 calc R U P A 1
H21C H 0.0712 1.5761 0.0884 0.033 Uiso 0.7453(14) 1 calc R U P A 1
O22A O 0.2034(3) 1.33992(19) -0.01048(10) 0.0288(3) Uani 0.7453(14) 1 d D U P A
1
C1B C 0.0598(9) 0.6949(10) 0.2680(4) 0.0130(2) Uani 0.2547(14) 1 d . . P A 2
H1B H 0.0969 0.7658 0.3011 0.016 Uiso 0.2547(14) 1 calc R U P A 2
N2B N 0.2029(4) 0.6222(4) 0.23113(14) 0.0173(5) Uani 0.2547(14) 1 d D . P A 2
H2B H 0.1846 0.5680 0.1965 0.021 Uiso 0.2547(14) 1 calc R U P A 2
S3B S 0.39472(11) 0.63454(14) 0.24973(6) 0.0167(2) Uani 0.2547(14) 1 d D . P A
2
O4B O 0.4054(4) 0.6529(4) 0.32279(14) 0.0217(5) Uani 0.2547(14) 1 d D . P A 2
O5B O 0.4988(4) 0.4978(4) 0.22377(17) 0.0286(6) Uani 0.2547(14) 1 d D . P A 2
C13B C -0.0785(6) 0.8019(5) 0.2169(2) 0.0174(7) Uani 0.2547(14) 1 d D U P A 2
H13C H -0.1153 0.7306 0.1847 0.021 Uiso 0.2547(14) 1 calc R U P A 2
H13D H -0.1772 0.8432 0.2443 0.021 Uiso 0.2547(14) 1 calc R U P A 2
C14B C -0.0175(10) 0.9507(8) 0.1737(3) 0.0181(11) Uani 0.2547(14) 1 d D U P A 2
C15B C 0.0482(11) 0.9400(10) 0.1087(4) 0.0209(3) Uani 0.2547(14) 1 d D U P A 2
H15B H 0.0567 0.8381 0.0900 0.025 Uiso 0.2547(14) 1 calc R U P A 2
C16B C 0.103(2) 1.0777(17) 0.0691(7) 0.0206(4) Uani 0.2547(14) 1 d D U P A 2
H16B H 0.1418 1.0719 0.0226 0.025 Uiso 0.2547(14) 1 calc R U P A 2
C17B C 0.101(4) 1.226(2) 0.0997(14) 0.0184(6) Uani 0.2547(14) 1 d D U P A 2
C18B C 0.022(2) 1.2358(15) 0.1643(8) 0.0219(4) Uani 0.2547(14) 1 d D U P A 2
H18B H 0.0052 1.3385 0.1828 0.026 Uiso 0.2547(14) 1 calc R U P A 2
C19B C -0.0302(10) 1.0966(7) 0.2015(3) 0.0200(3) Uani 0.2547(14) 1 d D U P A 2
H19B H -0.0756 1.1025 0.2469 0.024 Uiso 0.2547(14) 1 calc R U P A 2
C20B C 0.1551(7) 1.3883(6) 0.0670(2) 0.0191(2) Uani 0.2547(14) 1 d D U P A 2
C21B C 0.2163(15) 1.3748(11) -0.0075(5) 0.0288(3) Uani 0.2547(14) 1 d D U P A 2
H21D H 0.2408 1.4832 -0.0295 0.035 Uiso 0.2547(14) 1 calc R U P A 2
H21E H 0.1287 1.3419 -0.0349 0.035 Uiso 0.2547(14) 1 calc R U P A 2
H21F H 0.3187 1.2907 -0.0058 0.035 Uiso 0.2547(14) 1 calc R U P A 2
O22B O 0.1595(9) 1.5091(8) 0.0933(3) 0.0276(3) Uani 0.2547(14) 1 d D U P A 2
C6 C 0.43629(10) 0.83809(11) 0.20814(4) 0.01897(14) Uani 1 1 d . . . . .
C7 C 0.42127(12) 0.99527(13) 0.22864(5) 0.02331(16) Uani 1 1 d . . . . .
H7 H 0.3728 1.0149 0.2724 0.028 Uiso 1 1 calc R U . . .
C8 C 0.47749(13) 1.12339(12) 0.18483(6) 0.02677(18) Uani 1 1 d . . . . .
H8 H 0.4679 1.2308 0.1990 0.032 Uiso 1 1 calc R U . . .
C9 C 0.54765(11) 1.09652(13) 0.12054(6) 0.02720(19) Uani 1 1 d . . . . .
C10 C 0.55881(13) 0.93973(15) 0.10029(5) 0.0287(2) Uani 1 1 d . . . . .
H10 H 0.6049 0.9209 0.0561 0.034 Uiso 1 1 calc R U . . .
C11 C 0.50362(13) 0.80903(13) 0.14370(5) 0.02462(16) Uani 1 1 d . . . . .
H11 H 0.5120 0.7020 0.1294 0.030 Uiso 1 1 calc R U . . .
C12 C 0.61364(16) 1.23390(19) 0.07341(8) 0.0481(4) Uani 1 1 d . . . . .
H12A H 0.7369 1.2142 0.0765 0.072 Uiso 1 1 calc R U . . .
H12B H 0.5694 1.3418 0.0883 0.072 Uiso 1 1 calc R U . . .
H12C H 0.5774 1.2348 0.0248 0.072 Uiso 1 1 calc R U . . .
C23 C -0.03391(10) 0.55845(10) 0.31002(4) 0.01668(13) Uani 1 1 d . . . . .
H23A H -0.0964 0.6189 0.3456 0.020 Uiso 1 1 calc R U . A 1
H23B H -0.1165 0.5113 0.2845 0.020 Uiso 1 1 calc R U . A 1
C24 C 0.09106(11) 0.41404(11) 0.34817(5) 0.02324(17) Uani 1 1 d . . . . .
H24A H 0.1830 0.4577 0.3694 0.028 Uiso 1 1 calc R U . . .
H24B H 0.1411 0.3403 0.3144 0.028 Uiso 1 1 calc R U . . .
C25 C 0.00199(10) 0.31463(10) 0.40533(4) 0.01682(13) Uani 1 1 d . . . . .
H25A H -0.0560 0.3916 0.4363 0.020 Uiso 1 1 calc R U . . .
H25B H -0.0849 0.2658 0.3832 0.020 Uiso 1 1 calc R U . . .
N26 N 0.11591(9) 0.18077(8) 0.44784(3) 0.01522(11) Uani 1 1 d . . . . .
C27 C 0.19593(10) 0.19885(10) 0.51004(4) 0.01763(13) Uani 1 1 d . . . . .
C28 C 0.28976(10) 0.02979(10) 0.53788(4) 0.01632(13) Uani 1 1 d . . . . .
C29 C 0.38409(11) -0.02495(12) 0.59910(5) 0.02224(15) Uani 1 1 d . . . . .
H29 H 0.4006 0.0492 0.6310 0.027 Uiso 1 1 calc R U . . .
C30 C 0.45418(11) -0.19513(13) 0.61182(5) 0.02410(17) Uani 1 1 d . . . . .
H30 H 0.5175 -0.2379 0.6539 0.029 Uiso 1 1 calc R U . . .
C31 C 0.43301(12) -0.30296(11) 0.56402(5) 0.02331(16) Uani 1 1 d . . . . .
H31 H 0.4834 -0.4173 0.5739 0.028 Uiso 1 1 calc R U . . .
C32 C 0.33888(11) -0.24554(10) 0.50187(5) 0.02012(14) Uani 1 1 d . . . . .
H32 H 0.3252 -0.3181 0.4689 0.024 Uiso 1 1 calc R U . . .
C33 C 0.26654(10) -0.07809(9) 0.49054(4) 0.01528(12) Uani 1 1 d . . . . .
C34 C 0.15370(10) 0.01873(9) 0.43280(4) 0.01580(12) Uani 1 1 d . . . . .
O35 O 0.18610(10) 0.32919(9) 0.53371(4) 0.02781(15) Uani 1 1 d . . . . .
O36 O 0.09801(10) -0.02828(9) 0.38192(4) 0.02529(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2A C1A C23 109.41(12) . . ?
N2A C1A C13A 109.76(15) . . ?
C23 C1A C13A 110.35(15) . . ?
N2A C1A H1A 109.1 . . ?
C23 C1A H1A 109.1 . . ?
C13A C1A H1A 109.1 . . ?
C1A N2A S3A 125.89(11) . . ?
C1A N2A H2A 117.1 . . ?
S3A N2A H2A 117.1 . . ?
O4A S3A O5A 119.95(6) . . ?
O4A S3A N2A 106.44(6) . . ?
O5A S3A N2A 108.46(5) . . ?
O4A S3A C6 106.57(5) . . ?
O5A S3A C6 105.78(5) . . ?
N2A S3A C6 109.36(4) . . ?
C14A C13A C1A 114.55(15) . . ?
C14A C13A H13A 108.6 . . ?
C1A C13A H13A 108.6 . . ?
C14A C13A H13B 108.6 . . ?
C1A C13A H13B 108.6 . . ?
H13A C13A H13B 107.6 . . ?
C15A C14A C19A 118.4(2) . . ?
C15A C14A C13A 120.58(17) . . ?
C19A C14A C13A 121.01(18) . . ?
C14A C15A C16A 120.5(2) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C17A C16A C15A 120.5(3) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C18A C17A C16A 118.8(3) . . ?
C18A C17A C20A 117.6(5) . . ?
C16A C17A C20A 123.5(5) . . ?
C17A C18A C19A 120.8(3) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A C14A 120.9(2) . . ?
C18A C19A H19A 119.5 . . ?
C14A C19A H19A 119.5 . . ?
O22A C20A C17A 123.0(3) . . ?
O22A C20A C21A 120.64(13) . . ?
C17A C20A C21A 116.3(3) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N2B C1B C13B 111.9(5) . . ?
N2B C1B C23 112.4(5) . . ?
C13B C1B C23 103.6(4) . . ?
N2B C1B H1B 109.6 . . ?
C13B C1B H1B 109.6 . . ?
C23 C1B H1B 109.6 . . ?
C1B N2B S3B 123.7(3) . . ?
C1B N2B H2B 118.2 . . ?
S3B N2B H2B 118.2 . . ?
O5B S3B O4B 119.84(18) . . ?
O5B S3B N2B 106.57(18) . . ?
O4B S3B N2B 108.40(18) . . ?
O5B S3B C6 112.79(14) . . ?
O4B S3B C6 100.75(13) . . ?
N2B S3B C6 107.97(11) . . ?
C14B C13B C1B 112.6(5) . . ?
C14B C13B H13C 109.1 . . ?
C1B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C1B C13B H13D 109.1 . . ?
H13C C13B H13D 107.8 . . ?
C15B C14B C19B 120.3(7) . . ?
C15B C14B C13B 121.2(5) . . ?
C19B C14B C13B 118.5(5) . . ?
C14B C15B C16B 121.0(8) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C15B C16B C17B 118.8(10) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
C18B C17B C16B 118.3(10) . . ?
C18B C17B C20B 113.3(15) . . ?
C16B C17B C20B 127.9(15) . . ?
C19B C18B C17B 120.2(10) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C14B C19B C18B 120.8(8) . . ?
C14B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
O22B C20B C17B 128.1(10) . . ?
O22B C20B C21B 121.7(5) . . ?
C17B C20B C21B 110.1(10) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11 C6 C7 120.65(8) . . ?
C11 C6 S3A 124.36(7) . . ?
C7 C6 S3A 114.85(7) . . ?
C11 C6 S3B 104.64(8) . . ?
C7 C6 S3B 134.64(8) . . ?
C8 C7 C6 119.56(9) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.79(9) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 118.91(8) . . ?
C10 C9 C12 119.93(11) . . ?
C8 C9 C12 121.16(12) . . ?
C9 C10 C11 121.19(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 118.88(9) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C1A 116.66(10) . . ?
C24 C23 C1B 111.2(3) . . ?
C24 C23 H23A 108.1 . . ?
C1A C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C1A C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 109.86(7) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N26 C25 C24 113.26(7) . . ?
N26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
N26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C34 N26 C27 111.76(6) . . ?
C34 N26 C25 123.99(7) . . ?
C27 N26 C25 124.22(7) . . ?
O35 C27 N26 124.54(8) . . ?
O35 C27 C28 129.59(8) . . ?
N26 C27 C28 105.86(7) . . ?
C29 C28 C33 121.80(8) . . ?
C29 C28 C27 130.28(8) . . ?
C33 C28 C27 107.92(7) . . ?
C28 C29 C30 116.84(9) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
C31 C30 C29 121.45(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.12(8) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.05(8) . . ?
C33 C32 H32 121.5 . . ?
C31 C32 H32 121.5 . . ?
C32 C33 C28 121.71(8) . . ?
C32 C33 C34 130.42(8) . . ?
C28 C33 C34 107.84(6) . . ?
O36 C34 N26 124.04(7) . . ?
O36 C34 C33 129.36(7) . . ?
N26 C34 C33 106.58(7) . . ?
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
C1A N2A 1.4746(15) . ?
C1A C23 1.525(2) . ?
C1A C13A 1.536(3) . ?
C1A H1A 1.0000 . ?
N2A S3A 1.6011(9) . ?
N2A H2A 0.8800 . ?
S3A O4A 1.4394(10) . ?
S3A O5A 1.4418(10) . ?
S3A C6 1.7683(8) . ?
C13A C14A 1.508(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.394(2) . ?
C14A C19A 1.395(3) . ?
C15A C16A 1.399(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.384(7) . ?
C17A C20A 1.498(4) . ?
C18A C19A 1.389(4) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A O22A 1.228(2) . ?
C20A C21A 1.500(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C1B N2B 1.440(9) . ?
C1B C13B 1.554(8) . ?
C1B C23 1.581(8) . ?
C1B H1B 1.0000 . ?
N2B S3B 1.611(3) . ?
N2B H2B 0.8800 . ?
S3B O5B 1.433(3) . ?
S3B O4B 1.441(3) . ?
S3B C6 1.8294(12) . ?
C13B C14B 1.528(8) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.366(9) . ?
C14B C19B 1.369(7) . ?
C15B C16B 1.405(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.42(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.40(2) . ?
C17B C20B 1.525(11) . ?
C18B C19B 1.387(11) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B O22B 1.181(7) . ?
C20B C21B 1.529(9) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C6 C11 1.3880(13) . ?
C6 C7 1.3886(14) . ?
C7 C8 1.3874(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.3896(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3861(17) . ?
C9 C12 1.5104(14) . ?
C10 C11 1.3954(14) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 C24 1.5210(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5245(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N26 1.4592(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N26 C34 1.3852(10) . ?
N26 C27 1.4017(11) . ?
C27 O35 1.2124(10) . ?
C27 C28 1.4903(11) . ?
C28 C29 1.3829(12) . ?
C28 C33 1.3930(11) . ?
C29 C30 1.4024(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.3954(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.3992(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.3860(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.4860(11) . ?
C34 O36 1.2177(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A O36 0.88 1.93 2.8035(11) 169.1 1_565
C1B H1B O36 1.00 2.46 3.427(7) 163.0 1_565
N2B H2B O22B 0.88 2.13 2.977(6) 161.3 1_545
C11 H11 O5B 0.95 2.30 2.794(3) 111.4 .
C23 H23A O35 0.99 2.50 3.4341(11) 156.4 2_566
C25 H25A O35 0.99 2.50 3.4199(10) 154.6 2_566
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
C23 C1A N2A S3A 108.30(14) . . . . ?
C13A C1A N2A S3A -130.48(13) . . . . ?
C1A N2A S3A O4A -152.11(13) . . . . ?
C1A N2A S3A O5A -21.78(14) . . . . ?
C1A N2A S3A C6 93.13(13) . . . . ?
N2A C1A C13A C14A 55.7(2) . . . . ?
C23 C1A C13A C14A 176.30(13) . . . . ?
C1A C13A C14A C15A -115.0(2) . . . . ?
C1A C13A C14A C19A 64.4(3) . . . . ?
C19A C14A C15A C16A -1.3(4) . . . . ?
C13A C14A C15A C16A 178.2(3) . . . . ?
C14A C15A C16A C17A 1.4(8) . . . . ?
C15A C16A C17A C18A -1.9(12) . . . . ?
C15A C16A C17A C20A -177.7(6) . . . . ?
C16A C17A C18A C19A 2.3(12) . . . . ?
C20A C17A C18A C19A 178.3(6) . . . . ?
C17A C18A C19A C14A -2.1(8) . . . . ?
C15A C14A C19A C18A 1.6(4) . . . . ?
C13A C14A C19A C18A -177.8(3) . . . . ?
C18A C17A C20A O22A 8.0(11) . . . . ?
C16A C17A C20A O22A -176.2(7) . . . . ?
C18A C17A C20A C21A -173.1(6) . . . . ?
C16A C17A C20A C21A 2.7(11) . . . . ?
C13B C1B N2B S3B 129.9(4) . . . . ?
C23 C1B N2B S3B -114.1(3) . . . . ?
C1B N2B S3B O5B 157.1(4) . . . . ?
C1B N2B S3B O4B 26.8(5) . . . . ?
C1B N2B S3B C6 -81.5(4) . . . . ?
N2B C1B C13B C14B -62.4(6) . . . . ?
C23 C1B C13B C14B 176.3(4) . . . . ?
C1B C13B C14B C15B 93.4(9) . . . . ?
C1B C13B C14B C19B -86.8(8) . . . . ?
C19B C14B C15B C16B -0.2(15) . . . . ?
C13B C14B C15B C16B 179.7(11) . . . . ?
C14B C15B C16B C17B 4(3) . . . . ?
C15B C16B C17B C18B -8(4) . . . . ?
C15B C16B C17B C20B 180(2) . . . . ?
C16B C17B C18B C19B 9(4) . . . . ?
C20B C17B C18B C19B -178.2(17) . . . . ?
C15B C14B C19B C18B 0.3(14) . . . . ?
C13B C14B C19B C18B -179.6(10) . . . . ?
C17B C18B C19B C14B -5(3) . . . . ?
C18B C17B C20B O22B 11(4) . . . . ?
C16B C17B C20B O22B -177(2) . . . . ?
C18B C17B C20B C21B -172(2) . . . . ?
C16B C17B C20B C21B 0(4) . . . . ?
O4A S3A C6 C11 121.63(9) . . . . ?
O5A S3A C6 C11 -7.08(9) . . . . ?
N2A S3A C6 C11 -123.69(8) . . . . ?
O4A S3A C6 C7 -54.12(8) . . . . ?
O5A S3A C6 C7 177.17(7) . . . . ?
N2A S3A C6 C7 60.55(8) . . . . ?
O5B S3B C6 C11 24.63(17) . . . . ?
O4B S3B C6 C11 153.61(14) . . . . ?
N2B S3B C6 C11 -92.86(14) . . . . ?
O5B S3B C6 C7 -152.16(17) . . . . ?
O4B S3B C6 C7 -23.18(17) . . . . ?
N2B S3B C6 C7 90.35(16) . . . . ?
C11 C6 C7 C8 -1.38(13) . . . . ?
S3A C6 C7 C8 174.55(7) . . . . ?
S3B C6 C7 C8 175.01(8) . . . . ?
C6 C7 C8 C9 0.40(14) . . . . ?
C7 C8 C9 C10 0.80(14) . . . . ?
C7 C8 C9 C12 -178.27(9) . . . . ?
C8 C9 C10 C11 -1.06(15) . . . . ?
C12 C9 C10 C11 178.02(9) . . . . ?
C7 C6 C11 C10 1.13(14) . . . . ?
S3A C6 C11 C10 -174.39(7) . . . . ?
S3B C6 C11 C10 -176.22(8) . . . . ?
C9 C10 C11 C6 0.10(15) . . . . ?
N2A C1A C23 C24 -47.57(18) . . . . ?
C13A C1A C23 C24 -168.42(11) . . . . ?
N2B C1B C23 C24 43.3(4) . . . . ?
C13B C1B C23 C24 164.3(3) . . . . ?
C1A C23 C24 C25 171.74(9) . . . . ?
C1B C23 C24 C25 162.1(3) . . . . ?
C23 C24 C25 N26 -175.80(7) . . . . ?
C24 C25 N26 C34 -90.96(10) . . . . ?
C24 C25 N26 C27 91.27(10) . . . . ?
C34 N26 C27 O35 178.27(9) . . . . ?
C25 N26 C27 O35 -3.73(13) . . . . ?
C34 N26 C27 C28 -1.67(9) . . . . ?
C25 N26 C27 C28 176.33(7) . . . . ?
O35 C27 C28 C29 3.09(16) . . . . ?
N26 C27 C28 C29 -176.97(9) . . . . ?
O35 C27 C28 C33 -177.92(9) . . . . ?
N26 C27 C28 C33 2.02(9) . . . . ?
C33 C28 C29 C30 -0.66(13) . . . . ?
C27 C28 C29 C30 178.21(8) . . . . ?
C28 C29 C30 C31 1.54(14) . . . . ?
C29 C30 C31 C32 -0.86(14) . . . . ?
C30 C31 C32 C33 -0.74(13) . . . . ?
C31 C32 C33 C28 1.64(12) . . . . ?
C31 C32 C33 C34 -176.41(8) . . . . ?
C29 C28 C33 C32 -0.95(12) . . . . ?
C27 C28 C33 C32 179.95(7) . . . . ?
C29 C28 C33 C34 177.48(8) . . . . ?
C27 C28 C33 C34 -1.61(9) . . . . ?
C27 N26 C34 O36 179.27(8) . . . . ?
C25 N26 C34 O36 1.26(13) . . . . ?
C27 N26 C34 C33 0.71(9) . . . . ?
C25 N26 C34 C33 -177.30(7) . . . . ?
C32 C33 C34 O36 0.42(15) . . . . ?
C28 C33 C34 O36 -177.83(9) . . . . ?
C32 C33 C34 N26 178.87(8) . . . . ?
C28 C33 C34 N26 0.62(8) . . . . ?
