#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:06:01 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060693.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_7060693
loop_
_publ_author_name
'Ding, Ran'
'Fu, Jian-Ming'
'Tian, Hai-Yu'
'Chen, Nian-Shou'
'Liu, Lei'
'Guo, Yu'
'Wang, Pei-Long'
_publ_section_title
;
 Sulfonyl radical-induced regioselective cyclization of 3-aza-1,5-enynes
 with sulfonyl chlorides to produce 1,2-dihydropyridines by copper
 catalysis
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11030
_journal_page_last               11034
_journal_paper_doi               10.1039/D1NJ01821C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C28 H27 N O3 S'
_chemical_formula_sum            'C28 H27 N O3 S'
_chemical_formula_weight         457.56
_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     iterative
_audit_creation_date             2020-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-15 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                117.285(3)
_cell_angle_beta                 92.754(4)
_cell_angle_gamma                90.642(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9944(11)
_cell_length_b                   16.6828(18)
_cell_length_c                   16.8624(18)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.674
_cell_measurement_theta_min      3.015
_cell_volume                     2494.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.071
_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     601
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1236P)²+0.8232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7315
_reflns_number_total             11419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01821c2.cif
_cod_data_source_block           111
_cod_depositor_comments          'Adding full bibliography for 7060693.cif.'
_cod_database_code               7060693
_shelx_shelxl_version_number     2018/3
_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   0.980
_shelx_estimated_absorpt_t_min   0.961
_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 Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C47(H47A,H47B), C19(H19A,H19B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C52(H52), C43(H43), C55(H55), C54(H54), C32(H32), C34(H34),
 C44(H44), C53(H53), C35(H35), C46(H46), C56(H56), C45(H45), C31(H31), C23(H23),
  C18(H18), C24(H24), C14(H14), C4(H4), C3(H3), C26(H26), C6(H6), C22(H22),
 C17(H17), C16(H16), C7(H7), C25(H25), C15(H15)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S2 S 0.83047(8) 0.36818(5) 0.18366(5) 0.0451(2) Uani 1 1 d . . . . .
O4 O 0.8751(2) 0.31937(17) 0.09557(14) 0.0641(6) Uani 1 1 d . . . . .
O5 O 0.8593(3) 0.46363(14) 0.23052(16) 0.0701(7) Uani 1 1 d . . . . .
O6 O 0.7961(3) 0.50419(14) 0.47627(17) 0.0707(7) Uani 1 1 d . . . . .
N2 N 0.8889(2) 0.36939(13) 0.41137(13) 0.0352(5) Uani 1 1 d . . . . .
C39 C 0.9138(2) 0.28005(16) 0.39686(16) 0.0329(5) Uani 1 1 d . . . . .
C38 C 0.9256(3) 0.21584(16) 0.31165(16) 0.0348(5) Uani 1 1 d . . . . .
C42 C 1.0201(3) 0.33176(18) 0.54828(18) 0.0431(6) Uani 1 1 d . . . . .
H42 H 1.062914 0.378046 0.541850 0.052 Uiso 1 1 calc R . . . .
C52 C 0.8979(3) 0.1353(2) 0.07226(18) 0.0516(7) Uani 1 1 d . . . . .
H52 H 0.973920 0.167830 0.071969 0.062 Uiso 1 1 calc R . . . .
C43 C 1.0393(4) 0.3263(2) 0.6271(2) 0.0585(8) Uani 1 1 d . . . . .
H43 H 1.094849 0.368760 0.673612 0.070 Uiso 1 1 calc R . . . .
C55 C 0.6738(4) 0.0371(2) 0.0709(2) 0.0694(10) Uani 1 1 d . . . . .
H55 H 0.599000 0.003326 0.070667 0.083 Uiso 1 1 calc R . . . .
C30 C 0.3813(3) 0.3245(3) 0.1748(3) 0.0654(9) Uani 1 1 d . . . . .
C54 C 0.7364(4) 0.0150(3) -0.0070(2) 0.0763(11) Uani 1 1 d . . . . .
H54 H 0.702171 -0.032383 -0.060390 0.092 Uiso 1 1 calc R . . . .
C32 C 0.5905(3) 0.2795(2) 0.10622(19) 0.0534(8) Uani 1 1 d . . . . .
H32 H 0.638444 0.240601 0.058423 0.064 Uiso 1 1 calc R . . . .
C34 C 0.5854(3) 0.4074(2) 0.2510(2) 0.0551(8) Uani 1 1 d . . . . .
H34 H 0.629356 0.454195 0.300931 0.066 Uiso 1 1 calc R . . . .
C33 C 0.6559(3) 0.35092(18) 0.17955(17) 0.0399(6) Uani 1 1 d . . . . .
C51 C 0.8351(3) 0.16041(17) 0.15130(16) 0.0375(6) Uani 1 1 d . . . . .
C36 C 0.8960(3) 0.32404(17) 0.25471(16) 0.0374(6) Uani 1 1 d . . . . .
C41 C 0.9373(3) 0.26869(16) 0.47828(16) 0.0355(6) Uani 1 1 d . . . . .
C44 C 0.9766(4) 0.2582(2) 0.6371(2) 0.0619(9) Uani 1 1 d . . . . .
H44 H 0.988943 0.255249 0.690715 0.074 Uiso 1 1 calc R . . . .
C37 C 0.8876(2) 0.23692(16) 0.23729(16) 0.0340(5) Uani 1 1 d . . . . .
C53 C 0.8494(4) 0.0630(2) -0.0057(2) 0.0711(10) Uani 1 1 d . . . . .
H53 H 0.893611 0.046585 -0.057927 0.085 Uiso 1 1 calc R . . . .
C40 C 0.9496(3) 0.39188(17) 0.34677(17) 0.0411(6) Uani 1 1 d . . . . .
H40A H 1.046395 0.389492 0.351895 0.049 Uiso 1 1 calc R . . . .
H40B H 0.926995 0.452361 0.357798 0.049 Uiso 1 1 calc R . . . .
C35 C 0.4485(4) 0.3935(3) 0.2476(2) 0.0653(9) Uani 1 1 d . . . . .
H35 H 0.400454 0.431720 0.295646 0.078 Uiso 1 1 calc R . . . .
C46 C 0.8756(3) 0.19916(18) 0.48884(18) 0.0412(6) Uani 1 1 d . . . . .
H46 H 0.820892 0.156005 0.442289 0.049 Uiso 1 1 calc R . . . .
C50 C 0.7237(3) 0.4018(2) 0.5270(2) 0.0584(8) Uani 1 1 d . . . . .
H50A H 0.774581 0.415618 0.581764 0.088 Uiso 1 1 calc GR . . . .
H50B H 0.702774 0.338104 0.495495 0.088 Uiso 1 1 calc GR . . . .
H50C H 0.642179 0.434082 0.540105 0.088 Uiso 1 1 calc GR . . . .
C48 C 1.1190(4) 0.1162(2) 0.2512(2) 0.0685(10) Uani 1 1 d . . . . .
H48A H 1.111683 0.122200 0.197225 0.103 Uiso 1 1 calc GR . . . .
H48B H 1.152730 0.058170 0.238496 0.103 Uiso 1 1 calc GR . . . .
H48C H 1.179265 0.162701 0.294205 0.103 Uiso 1 1 calc GR . . . .
C49 C 0.8042(3) 0.42911(17) 0.47028(18) 0.0422(6) Uani 1 1 d . . . . .
C56 C 0.7224(3) 0.1097(2) 0.14942(19) 0.0521(7) Uani 1 1 d . . . . .
H56 H 0.679090 0.124816 0.201772 0.062 Uiso 1 1 calc R . . . .
C47 C 0.9829(3) 0.12504(18) 0.28853(18) 0.0453(7) Uani 1 1 d . . . . .
H47A H 0.990097 0.116604 0.341777 0.054 Uiso 1 1 calc R . . . .
H47B H 0.922324 0.078002 0.244924 0.054 Uiso 1 1 calc R . . . .
C45 C 0.8950(3) 0.1939(2) 0.5682(2) 0.0539(8) Uani 1 1 d . . . . .
H45 H 0.853566 0.147397 0.574997 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4536(4) 0.2670(3) 0.1051(2) 0.0648(9) Uani 1 1 d . . . . .
H31 H 0.409607 0.218847 0.056398 0.078 Uiso 1 1 calc R . . . .
C29 C 0.2308(4) 0.3117(4) 0.1721(4) 0.1165(18) Uani 1 1 d . . . . .
H29A H 0.209919 0.262974 0.185353 0.175 Uiso 1 1 calc GR . . . .
H29B H 0.193040 0.297840 0.113618 0.175 Uiso 1 1 calc GR . . . .
H29C H 0.193970 0.366156 0.215601 0.175 Uiso 1 1 calc GR . . . .
S1 S 0.37506(8) 0.11301(5) 0.80015(5) 0.0498(2) Uani 1 1 d . . . . .
O1 O 0.3821(3) 0.01785(14) 0.74491(17) 0.0748(7) Uani 1 1 d . . . . .
O2 O 0.4444(2) 0.15270(16) 0.88672(14) 0.0633(6) Uani 1 1 d . . . . .
O3 O 0.2941(3) -0.00886(14) 0.51374(17) 0.0706(7) Uani 1 1 d . . . . .
N1 N 0.4050(2) 0.12551(13) 0.58027(13) 0.0362(5) Uani 1 1 d . . . . .
C12 C 0.4227(3) 0.25176(17) 0.75579(16) 0.0373(6) Uani 1 1 d . . . . .
C5 C 0.2040(3) 0.13591(18) 0.81224(18) 0.0423(6) Uani 1 1 d . . . . .
C19 C 0.5120(3) 0.37210(18) 0.71466(19) 0.0506(7) Uani 1 1 d . . . . .
H19A H 0.512168 0.383732 0.663330 0.061 Uiso 1 1 calc R . . . .
H19B H 0.456973 0.416427 0.758405 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4413(2) 0.23330(16) 0.52015(16) 0.0340(5) Uani 1 1 d . . . . .
C10 C 0.4299(3) 0.21697(16) 0.59920(16) 0.0343(5) Uani 1 1 d . . . . .
C23 C 0.3869(3) 0.3137(2) 0.4362(2) 0.0546(8) Uani 1 1 d . . . . .
H23 H 0.344251 0.360645 0.431307 0.065 Uiso 1 1 calc R . . . .
C18 C 0.4401(3) 0.3472(2) 0.92334(19) 0.0541(8) Uani 1 1 d . . . . .
H18 H 0.518078 0.318767 0.926919 0.065 Uiso 1 1 calc R . . . .
C28 C 0.2139(3) 0.0991(2) 0.4715(2) 0.0634(9) Uani 1 1 d . . . . .
H28A H 0.250861 0.086713 0.415667 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.203155 0.162824 0.505620 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.128187 0.068009 0.460150 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.4592(4) 0.2543(2) 0.3674(2) 0.0624(9) Uani 1 1 d . . . . .
H24 H 0.465379 0.261371 0.316067 0.075 Uiso 1 1 calc R . . . .
C14 C 0.2606(4) 0.3678(2) 0.8377(2) 0.0610(9) Uani 1 1 d . . . . .
H14 H 0.216629 0.353464 0.782757 0.073 Uiso 1 1 calc R . . . .
C4 C 0.1141(4) 0.0950(2) 0.7395(2) 0.0603(8) Uani 1 1 d . . . . .
H4 H 0.143306 0.055698 0.683728 0.072 Uiso 1 1 calc R . . . .
C3 C -0.0192(4) 0.1128(3) 0.7503(3) 0.0717(10) Uani 1 1 d . . . . .
H3 H -0.080259 0.084154 0.701343 0.086 Uiso 1 1 calc R . . . .
C26 C 0.5136(3) 0.17407(18) 0.44979(18) 0.0430(6) Uani 1 1 d . . . . .
H26 H 0.556391 0.126813 0.453954 0.052 Uiso 1 1 calc R . . . .
C8 C 0.4310(3) 0.16410(17) 0.73475(17) 0.0396(6) Uani 1 1 d . . . . .
C6 C 0.1610(3) 0.1965(2) 0.8944(2) 0.0605(8) Uani 1 1 d . . . . .
H6 H 0.222114 0.225707 0.943132 0.073 Uiso 1 1 calc R . . . .
C11 C 0.4520(3) 0.27873(16) 0.68603(16) 0.0371(6) Uani 1 1 d . . . . .
C9 C 0.4756(3) 0.10162(17) 0.64305(18) 0.0426(6) Uani 1 1 d . . . . .
H9A H 0.571690 0.108703 0.641057 0.051 Uiso 1 1 calc R . . . .
H9B H 0.454298 0.039334 0.628400 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3740(3) 0.32279(18) 0.84117(16) 0.0426(6) Uani 1 1 d . . . . .
C20 C 0.6524(4) 0.3821(3) 0.7543(3) 0.0794(11) Uani 1 1 d . . . . .
H20A H 0.708709 0.341891 0.709514 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.653087 0.367640 0.803217 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.685291 0.443180 0.775443 0.119 Uiso 1 1 calc GR . . . .
C22 C 0.3779(3) 0.30334(18) 0.51224(18) 0.0433(6) Uani 1 1 d . . . . .
H22 H 0.329010 0.343512 0.558721 0.052 Uiso 1 1 calc R . . . .
C27 C 0.3055(3) 0.06759(18) 0.52230(18) 0.0447(7) Uani 1 1 d . . . . .
C17 C 0.3907(5) 0.4137(2) 1.0002(2) 0.0734(11) Uani 1 1 d . . . . .
H17 H 0.435490 0.429965 1.055326 0.088 Uiso 1 1 calc R . . . .
C16 C 0.2766(5) 0.4553(3) 0.9954(2) 0.0861(13) Uani 1 1 d . . . . .
H16 H 0.242437 0.498787 1.047493 0.103 Uiso 1 1 calc R . . . .
C7 C 0.0269(4) 0.2130(3) 0.9031(3) 0.0759(11) Uani 1 1 d . . . . .
H7 H -0.002306 0.252691 0.958773 0.091 Uiso 1 1 calc R . . . .
C25 C 0.5223(4) 0.1848(2) 0.3738(2) 0.0585(9) Uani 1 1 d . . . . .
H25 H 0.570957 0.144901 0.326993 0.070 Uiso 1 1 calc R . . . .
C15 C 0.2120(5) 0.4337(3) 0.9145(2) 0.0834(12) Uani 1 1 d . . . . .
H15 H 0.135232 0.463408 0.911475 0.100 Uiso 1 1 calc R . . . .
C2 C -0.0652(4) 0.1724(3) 0.8319(3) 0.0727(11) Uani 1 1 d . . . . .
C1 C -0.2129(4) 0.1901(4) 0.8425(4) 0.124(2) Uani 1 1 d . . . . .
H1A H -0.260225 0.161657 0.784807 0.186 Uiso 1 1 calc GR . . . .
H1B H -0.225436 0.253973 0.869564 0.186 Uiso 1 1 calc GR . . . .
H1C H -0.246983 0.165978 0.879716 0.186 Uiso 1 1 calc GR . . . .
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
O4 S2 O5 118.15(15) . . ?
O4 S2 C33 108.63(14) . . ?
O4 S2 C36 111.11(13) . . ?
O5 S2 C33 107.57(14) . . ?
O5 S2 C36 105.86(13) . . ?
C33 S2 C36 104.65(12) . . ?
C39 N2 C40 113.09(19) . . ?
C49 N2 C39 127.4(2) . . ?
C49 N2 C40 119.0(2) . . ?
N2 C39 C41 115.7(2) . . ?
C38 C39 N2 117.8(2) . . ?
C38 C39 C41 126.2(2) . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 C47 123.0(2) . . ?
C37 C38 C47 118.0(2) . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C35 C30 C29 120.5(4) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C29 120.7(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.3(3) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C32 C33 S2 120.4(2) . . ?
C34 C33 S2 119.2(2) . . ?
C34 C33 C32 120.4(3) . . ?
C52 C51 C37 122.0(2) . . ?
C52 C51 C56 118.0(3) . . ?
C56 C51 C37 120.0(2) . . ?
C37 C36 S2 125.5(2) . . ?
C37 C36 C40 117.5(2) . . ?
C40 C36 S2 116.55(19) . . ?
C42 C41 C39 118.7(2) . . ?
C42 C41 C46 118.8(2) . . ?
C46 C41 C39 122.5(2) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C38 C37 C51 117.1(2) . . ?
C36 C37 C38 117.3(2) . . ?
C36 C37 C51 125.5(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
N2 C40 C36 107.8(2) . . ?
N2 C40 H40A 110.2 . . ?
N2 C40 H40B 110.2 . . ?
C36 C40 H40A 110.2 . . ?
C36 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C30 C35 C34 121.6(3) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 H46 119.8 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
O6 C49 N2 119.5(3) . . ?
O6 C49 C50 120.4(3) . . ?
N2 C49 C50 120.1(2) . . ?
C55 C56 C51 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C38 C47 H47A 109.2 . . ?
C38 C47 H47B 109.2 . . ?
C48 C47 C38 112.0(2) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 S1 O2 118.52(15) . . ?
O1 S1 C5 106.47(15) . . ?
O1 S1 C8 105.67(12) . . ?
O2 S1 C5 109.22(13) . . ?
O2 S1 C8 110.82(14) . . ?
C5 S1 C8 105.28(12) . . ?
C10 N1 C9 113.1(2) . . ?
C27 N1 C10 126.3(2) . . ?
C27 N1 C9 119.2(2) . . ?
C8 C12 C11 117.5(2) . . ?
C8 C12 C13 125.0(2) . . ?
C11 C12 C13 117.2(2) . . ?
C4 C5 S1 119.9(2) . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 S1 119.8(2) . . ?
H19A C19 H19B 108.0 . . ?
C11 C19 H19A 109.3 . . ?
C11 C19 H19B 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 C19 C11 111.6(3) . . ?
C26 C21 C10 118.7(2) . . ?
C26 C21 C22 118.7(2) . . ?
C22 C21 C10 122.6(2) . . ?
N1 C10 C21 115.8(2) . . ?
C11 C10 N1 117.5(2) . . ?
C11 C10 C21 126.4(2) . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C12 C8 S1 125.5(2) . . ?
C12 C8 C9 117.2(2) . . ?
C9 C8 S1 116.82(18) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C12 C11 C19 118.6(2) . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 C19 123.0(2) . . ?
N1 C9 C8 107.1(2) . . ?
N1 C9 H9A 110.3 . . ?
N1 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C18 C13 C12 122.7(3) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C18 118.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
O3 C27 N1 119.4(3) . . ?
O3 C27 C28 121.0(3) . . ?
N1 C27 C28 119.6(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.7(3) . . ?
C2 C7 H7 119.2 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C3 C2 C1 120.8(4) . . ?
C7 C2 C3 117.9(3) . . ?
C7 C2 C1 121.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O4 1.425(2) . ?
S2 O5 1.434(2) . ?
S2 C33 1.758(3) . ?
S2 C36 1.775(3) . ?
O6 C49 1.214(3) . ?
N2 C39 1.422(3) . ?
N2 C40 1.459(3) . ?
N2 C49 1.374(3) . ?
C39 C38 1.354(3) . ?
C39 C41 1.478(3) . ?
C38 C37 1.484(3) . ?
C38 C47 1.508(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(4) . ?
C42 C41 1.390(4) . ?
C52 H52 0.9300 . ?
C52 C51 1.386(4) . ?
C52 C53 1.374(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.375(5) . ?
C55 C56 1.382(4) . ?
C30 C35 1.375(5) . ?
C30 C31 1.374(5) . ?
C30 C29 1.512(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.371(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C32 C31 1.380(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.376(4) . ?
C34 C35 1.379(5) . ?
C51 C37 1.491(4) . ?
C51 C56 1.392(4) . ?
C36 C37 1.345(3) . ?
C36 C40 1.508(4) . ?
C41 C46 1.393(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C53 H53 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C35 H35 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.385(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C49 1.495(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.506(5) . ?
C56 H56 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C45 H45 0.9300 . ?
C31 H31 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
S1 O1 1.430(2) . ?
S1 O2 1.434(2) . ?
S1 C5 1.757(3) . ?
S1 C8 1.779(3) . ?
O3 C27 1.219(3) . ?
N1 C10 1.424(3) . ?
N1 C9 1.449(3) . ?
N1 C27 1.377(4) . ?
C12 C8 1.342(3) . ?
C12 C11 1.479(3) . ?
C12 C13 1.493(3) . ?
C5 C4 1.375(4) . ?
C5 C6 1.381(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C11 1.510(4) . ?
C19 C20 1.499(5) . ?
C21 C10 1.487(3) . ?
C21 C26 1.389(4) . ?
C21 C22 1.392(4) . ?
C10 C11 1.355(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C23 C22 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C13 1.382(4) . ?
C18 C17 1.382(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.483(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.380(4) . ?
C14 C15 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(4) . ?
C8 C9 1.509(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.359(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.372(6) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C2 C1 1.512(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
S2 C36 C37 C38 -168.81(19) . . . . ?
S2 C36 C37 C51 7.0(4) . . . . ?
S2 C36 C40 N2 129.47(19) . . . . ?
O4 S2 C33 C32 17.5(3) . . . . ?
O4 S2 C33 C34 -164.4(2) . . . . ?
O4 S2 C36 C37 -52.3(3) . . . . ?
O4 S2 C36 C40 135.9(2) . . . . ?
O5 S2 C33 C32 146.5(2) . . . . ?
O5 S2 C33 C34 -35.4(3) . . . . ?
O5 S2 C36 C37 178.2(2) . . . . ?
O5 S2 C36 C40 6.5(2) . . . . ?
N2 C39 C38 C37 -11.2(3) . . . . ?
N2 C39 C38 C47 165.4(2) . . . . ?
N2 C39 C41 C42 -43.6(3) . . . . ?
N2 C39 C41 C46 133.9(3) . . . . ?
C39 N2 C40 C36 57.5(3) . . . . ?
C39 N2 C49 O6 178.4(3) . . . . ?
C39 N2 C49 C50 -1.1(4) . . . . ?
C39 C38 C37 C51 -149.7(2) . . . . ?
C39 C38 C37 C36 26.5(3) . . . . ?
C39 C38 C47 C48 -108.9(3) . . . . ?
C39 C41 C46 C45 -176.6(3) . . . . ?
C38 C39 C41 C42 130.2(3) . . . . ?
C38 C39 C41 C46 -52.3(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
C52 C51 C37 C38 -119.8(3) . . . . ?
C52 C51 C37 C36 64.3(4) . . . . ?
C52 C51 C56 C55 -0.7(5) . . . . ?
C43 C42 C41 C39 176.7(3) . . . . ?
C43 C42 C41 C46 -0.9(4) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C55 C54 C53 C52 -2.4(6) . . . . ?
C54 C55 C56 C51 -0.8(5) . . . . ?
C33 S2 C36 C37 64.8(3) . . . . ?
C33 S2 C36 C40 -107.0(2) . . . . ?
C33 C32 C31 C30 0.7(5) . . . . ?
C33 C34 C35 C30 0.3(5) . . . . ?
C51 C52 C53 C54 0.9(6) . . . . ?
C36 S2 C33 C32 -101.2(2) . . . . ?
C36 S2 C33 C34 76.8(2) . . . . ?
C41 C39 C38 C37 175.2(2) . . . . ?
C41 C39 C38 C47 -8.3(4) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C41 C46 C45 C44 -0.1(5) . . . . ?
C37 C38 C47 C48 67.7(3) . . . . ?
C37 C51 C56 C55 -178.4(3) . . . . ?
C37 C36 C40 N2 -43.0(3) . . . . ?
C53 C52 C51 C37 178.3(3) . . . . ?
C53 C52 C51 C56 0.6(5) . . . . ?
C40 N2 C39 C38 -32.0(3) . . . . ?
C40 N2 C39 C41 142.4(2) . . . . ?
C40 N2 C49 O6 -10.3(4) . . . . ?
C40 N2 C49 C50 170.2(3) . . . . ?
C40 C36 C37 C38 2.9(3) . . . . ?
C40 C36 C37 C51 178.7(2) . . . . ?
C35 C30 C31 C32 -2.2(5) . . . . ?
C35 C34 C33 S2 -179.9(2) . . . . ?
C35 C34 C33 C32 -1.8(4) . . . . ?
C49 N2 C39 C38 139.8(3) . . . . ?
C49 N2 C39 C41 -45.9(3) . . . . ?
C49 N2 C40 C36 -115.0(3) . . . . ?
C56 C55 C54 C53 2.3(6) . . . . ?
C56 C51 C37 C38 57.8(3) . . . . ?
C56 C51 C37 C36 -118.1(3) . . . . ?
C47 C38 C37 C51 33.5(3) . . . . ?
C47 C38 C37 C36 -150.3(2) . . . . ?
C31 C30 C35 C34 1.6(5) . . . . ?
C31 C32 C33 S2 179.4(2) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C29 C30 C35 C34 -179.0(4) . . . . ?
C29 C30 C31 C32 178.5(4) . . . . ?
S1 C5 C4 C3 179.3(3) . . . . ?
S1 C5 C6 C7 -179.3(3) . . . . ?
S1 C8 C9 N1 128.9(2) . . . . ?
O1 S1 C5 C4 -42.5(3) . . . . ?
O1 S1 C5 C6 138.9(2) . . . . ?
O1 S1 C8 C12 170.0(3) . . . . ?
O1 S1 C8 C9 -2.0(3) . . . . ?
O2 S1 C5 C4 -171.6(2) . . . . ?
O2 S1 C5 C6 9.8(3) . . . . ?
O2 S1 C8 C12 -60.4(3) . . . . ?
O2 S1 C8 C9 127.5(2) . . . . ?
N1 C10 C11 C12 -12.0(4) . . . . ?
N1 C10 C11 C19 164.7(2) . . . . ?
C12 C8 C9 N1 -43.8(3) . . . . ?
C5 S1 C8 C12 57.6(3) . . . . ?
C5 S1 C8 C9 -114.5(2) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C21 C10 C11 C12 174.2(2) . . . . ?
C21 C10 C11 C19 -9.2(4) . . . . ?
C21 C26 C25 C24 -0.1(5) . . . . ?
C10 N1 C9 C8 58.7(3) . . . . ?
C10 N1 C27 O3 -178.6(2) . . . . ?
C10 N1 C27 C28 1.2(4) . . . . ?
C10 C21 C26 C25 177.5(3) . . . . ?
C10 C21 C22 C23 -177.3(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C18 C17 C16 C15 -1.8(7) . . . . ?
C24 C23 C22 C21 0.0(5) . . . . ?
C4 C5 C6 C7 2.2(5) . . . . ?
C4 C3 C2 C7 -0.7(6) . . . . ?
C4 C3 C2 C1 -179.2(4) . . . . ?
C26 C21 C10 N1 -42.5(3) . . . . ?
C26 C21 C10 C11 131.5(3) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C8 S1 C5 C4 69.4(2) . . . . ?
C8 S1 C5 C6 -109.2(2) . . . . ?
C8 C12 C11 C19 -149.3(3) . . . . ?
C8 C12 C11 C10 27.5(4) . . . . ?
C8 C12 C13 C18 64.3(4) . . . . ?
C8 C12 C13 C14 -117.6(3) . . . . ?
C6 C5 C4 C3 -2.1(5) . . . . ?
C6 C7 C2 C3 0.7(6) . . . . ?
C6 C7 C2 C1 179.3(4) . . . . ?
C11 C12 C8 S1 -169.3(2) . . . . ?
C11 C12 C8 C9 2.7(4) . . . . ?
C11 C12 C13 C18 -121.6(3) . . . . ?
C11 C12 C13 C14 56.4(4) . . . . ?
C9 N1 C10 C21 142.1(2) . . . . ?
C9 N1 C10 C11 -32.4(3) . . . . ?
C9 N1 C27 O3 -12.6(4) . . . . ?
C9 N1 C27 C28 167.2(3) . . . . ?
C13 C12 C8 S1 4.7(4) . . . . ?
C13 C12 C8 C9 176.8(3) . . . . ?
C13 C12 C11 C19 36.2(4) . . . . ?
C13 C12 C11 C10 -147.1(3) . . . . ?
C13 C18 C17 C16 0.1(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C20 C19 C11 C12 68.1(4) . . . . ?
C20 C19 C11 C10 -108.5(3) . . . . ?
C22 C21 C10 N1 134.8(3) . . . . ?
C22 C21 C10 C11 -51.3(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C27 N1 C10 C21 -51.1(3) . . . . ?
C27 N1 C10 C11 134.3(3) . . . . ?
C27 N1 C9 C8 -109.1(3) . . . . ?
C17 C18 C13 C12 179.8(3) . . . . ?
C17 C18 C13 C14 1.7(5) . . . . ?
C17 C16 C15 C14 1.6(7) . . . . ?
C15 C14 C13 C12 179.9(3) . . . . ?
C15 C14 C13 C18 -1.9(5) . . . . ?
