#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025577.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_4025577
loop_
_publ_author_name
'Mitchell H. Weston'
'Masood Parvez'
'Thomas G. Back'
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       ' parvez@ucalgary.ca '
_publ_contact_author_fax         ' (403)289-9488 '
_publ_contact_author_phone       ' (403)220-5348 '
_publ_section_title
;
 Conjugate Additions, Aza-Cope, and Dissociative Rearrangements and
 Unexpected Electrocyclic Ring Closures in the Reactions of
 2-(2-Pyrrolidinyl)-Substituted Heteroaromatic Systems with Acetylenic
 Sulfones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5402
_journal_page_last               5405
_journal_paper_doi               10.1021/jo101030b
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C35 H34 N2 O2 S'
_chemical_formula_sum            'C35 H34 N2 O2 S'
_chemical_formula_weight         546.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.619(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7482(6)
_cell_length_b                   6.0229(2)
_cell_length_c                   27.9916(8)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     2804.77(16)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13133
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.60
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+8.9872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                3123
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101030b_si_001.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4025577
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06866(7) 0.5741(2) 0.58854(4) 0.0255(3) Uani 1 1 d . . .
O1 O 0.0924(2) 0.8052(5) 0.59061(11) 0.0328(8) Uani 1 1 d . . .
O2 O -0.00926(18) 0.5196(6) 0.56390(11) 0.0326(8) Uani 1 1 d . . .
N1 N 0.3249(2) 0.4837(7) 0.65787(12) 0.0263(9) Uani 1 1 d . . .
N2 N 0.1589(2) 0.1337(6) 0.50542(12) 0.0244(9) Uani 1 1 d . . .
C1 C 0.3425(3) 0.3612(8) 0.69939(15) 0.0275(11) Uani 1 1 d . . .
C2 C 0.3996(3) 0.3960(9) 0.73916(16) 0.0360(13) Uani 1 1 d . . .
H2 H 0.4345 0.5208 0.7406 0.043 Uiso 1 1 calc R . .
C3 C 0.4039(3) 0.2446(10) 0.77627(18) 0.0451(15) Uani 1 1 d . . .
H3 H 0.4418 0.2657 0.8038 0.054 Uiso 1 1 calc R . .
C4 C 0.3528(3) 0.0597(10) 0.77363(18) 0.0398(14) Uani 1 1 d . . .
H4 H 0.3570 -0.0434 0.7995 0.048 Uiso 1 1 calc R . .
C5 C 0.2966(3) 0.0239(9) 0.73455(17) 0.0360(13) Uani 1 1 d . . .
H5 H 0.2623 -0.1020 0.7335 0.043 Uiso 1 1 calc R . .
C6 C 0.2907(3) 0.1755(8) 0.69631(16) 0.0282(11) Uani 1 1 d . . .
C7 C 0.2421(3) 0.1912(8) 0.65119(16) 0.0266(11) Uani 1 1 d . . .
H7 H 0.2014 0.0890 0.6392 0.032 Uiso 1 1 calc R . .
C8 C 0.2636(3) 0.3766(8) 0.62820(15) 0.0247(11) Uani 1 1 d . . .
C9 C 0.2280(3) 0.4813(8) 0.58139(15) 0.0248(11) Uani 1 1 d . . .
H9 H 0.2268 0.6445 0.5878 0.030 Uiso 1 1 calc R . .
C10 C 0.1421(3) 0.4173(7) 0.56466(14) 0.0212(10) Uani 1 1 d . . .
C11 C 0.1152(3) 0.2754(8) 0.52872(15) 0.0246(11) Uani 1 1 d . . .
H11 H 0.0590 0.2764 0.5190 0.030 Uiso 1 1 calc R . .
C12 C 0.2355(3) 0.0510(8) 0.52987(16) 0.0274(11) Uani 1 1 d . . .
H12A H 0.2503 -0.0864 0.5136 0.033 Uiso 1 1 calc R . .
H12B H 0.2277 0.0114 0.5634 0.033 Uiso 1 1 calc R . .
C13 C 0.3048(3) 0.2137(8) 0.53103(17) 0.0292(11) Uani 1 1 d . . .
H13A H 0.3277 0.2054 0.5000 0.035 Uiso 1 1 calc R . .
H13B H 0.3472 0.1687 0.5567 0.035 Uiso 1 1 calc R . .
C14 C 0.2810(3) 0.4529(8) 0.53969(15) 0.0260(11) Uani 1 1 d . . .
H14A H 0.2514 0.5123 0.5098 0.031 Uiso 1 1 calc R . .
H14B H 0.3305 0.5426 0.5470 0.031 Uiso 1 1 calc R . .
C15 C 0.3729(3) 0.6687(9) 0.64490(17) 0.0320(12) Uani 1 1 d . . .
H15A H 0.3938 0.7491 0.6746 0.038 Uiso 1 1 calc R . .
H15B H 0.3378 0.7722 0.6246 0.038 Uiso 1 1 calc R . .
C16 C 0.4434(3) 0.6053(8) 0.61802(15) 0.0261(11) Uani 1 1 d . . .
C17 C 0.4724(3) 0.7586(10) 0.58780(19) 0.0430(14) Uani 1 1 d . . .
H17 H 0.4481 0.9012 0.5843 0.052 Uiso 1 1 calc R . .
C18 C 0.5363(3) 0.7081(11) 0.5625(2) 0.0565(17) Uani 1 1 d . . .
H18 H 0.5557 0.8157 0.5418 0.068 Uiso 1 1 calc R . .
C19 C 0.5717(3) 0.5025(11) 0.5672(2) 0.0529(16) Uani 1 1 d . . .
H19 H 0.6154 0.4669 0.5498 0.063 Uiso 1 1 calc R . .
C20 C 0.5436(3) 0.3484(10) 0.5975(2) 0.0459(15) Uani 1 1 d . . .
H20 H 0.5681 0.2062 0.6011 0.055 Uiso 1 1 calc R . .
C21 C 0.4794(3) 0.4002(9) 0.62269(18) 0.0356(12) Uani 1 1 d . . .
H21 H 0.4602 0.2928 0.6434 0.043 Uiso 1 1 calc R . .
C22 C 0.1196(3) -0.0037(8) 0.46662(16) 0.0313(12) Uani 1 1 d . . .
H22A H 0.0678 0.0651 0.4539 0.038 Uiso 1 1 calc R . .
H22B H 0.1080 -0.1520 0.4795 0.038 Uiso 1 1 calc R . .
C23 C 0.1722(3) -0.0298(8) 0.42598(16) 0.0263(11) Uani 1 1 d . . .
C24 C 0.2186(3) 0.1451(8) 0.41256(16) 0.0323(12) Uani 1 1 d . . .
H24 H 0.2175 0.2833 0.4288 0.039 Uiso 1 1 calc R . .
C25 C 0.2661(3) 0.1210(9) 0.37597(17) 0.0382(13) Uani 1 1 d . . .
H25 H 0.2984 0.2416 0.3677 0.046 Uiso 1 1 calc R . .
C26 C 0.2672(3) -0.0773(10) 0.35116(18) 0.0403(14) Uani 1 1 d . . .
H26 H 0.2998 -0.0932 0.3257 0.048 Uiso 1 1 calc R . .
C27 C 0.2205(3) -0.2521(9) 0.36383(19) 0.0405(14) Uani 1 1 d . . .
H27 H 0.2209 -0.3890 0.3470 0.049 Uiso 1 1 calc R . .
C28 C 0.1728(3) -0.2285(9) 0.40125(18) 0.0353(13) Uani 1 1 d . . .
H28 H 0.1407 -0.3490 0.4097 0.042 Uiso 1 1 calc R . .
C29 C 0.0719(3) 0.4818(8) 0.64834(16) 0.0244(11) Uani 1 1 d . . .
C30 C 0.1118(3) 0.6066(8) 0.68573(16) 0.0291(11) Uani 1 1 d . . .
H30 H 0.1335 0.7482 0.6796 0.035 Uiso 1 1 calc R . .
C31 C 0.1194(3) 0.5203(9) 0.73208(17) 0.0329(12) Uani 1 1 d . . .
H31 H 0.1458 0.6050 0.7578 0.039 Uiso 1 1 calc R . .
C32 C 0.0891(3) 0.3136(9) 0.74137(16) 0.0304(12) Uani 1 1 d . . .
C33 C 0.0493(3) 0.1916(9) 0.70389(17) 0.0330(12) Uani 1 1 d . . .
H33 H 0.0279 0.0497 0.7101 0.040 Uiso 1 1 calc R . .
C34 C 0.0405(3) 0.2753(8) 0.65744(17) 0.0289(11) Uani 1 1 d . . .
H34 H 0.0131 0.1913 0.6319 0.035 Uiso 1 1 calc R . .
C35 C 0.1014(3) 0.2164(10) 0.79131(17) 0.0459(15) Uani 1 1 d . . .
H35A H 0.0592 0.1069 0.7949 0.055 Uiso 1 1 calc R . .
H35B H 0.0988 0.3351 0.8150 0.055 Uiso 1 1 calc R . .
H35C H 0.1541 0.1441 0.7965 0.055 Uiso 1 1 calc R . .
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
O2 S1 O1 117.9(2) . . ?
O2 S1 C10 109.5(2) . . ?
O1 S1 C10 109.5(2) . . ?
O2 S1 C29 108.1(2) . . ?
O1 S1 C29 106.7(2) . . ?
C10 S1 C29 104.3(2) . . ?
C1 N1 C8 108.9(4) . . ?
C1 N1 C15 123.6(4) . . ?
C8 N1 C15 126.7(4) . . ?
C11 N2 C22 119.8(4) . . ?
C11 N2 C12 119.0(4) . . ?
C22 N2 C12 116.7(4) . . ?
N1 C1 C2 130.6(5) . . ?
N1 C1 C6 107.6(4) . . ?
C2 C1 C6 121.8(4) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 134.6(5) . . ?
C1 C6 C7 106.6(4) . . ?
C8 C7 C6 108.6(4) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 N1 108.3(4) . . ?
C7 C8 C9 130.8(4) . . ?
N1 C8 C9 120.7(4) . . ?
C10 C9 C8 115.3(4) . . ?
C10 C9 C14 110.2(4) . . ?
C8 C9 C14 113.7(4) . . ?
C10 C9 H9 105.6 . . ?
C8 C9 H9 105.6 . . ?
C14 C9 H9 105.6 . . ?
C11 C10 C9 127.9(4) . . ?
C11 C10 S1 115.9(3) . . ?
C9 C10 S1 115.6(3) . . ?
N2 C11 C10 127.4(4) . . ?
N2 C11 H11 116.3 . . ?
C10 C11 H11 116.3 . . ?
N2 C12 C13 114.5(4) . . ?
N2 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 113.7(4) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C9 113.9(4) . . ?
C13 C14 H14A 108.8 . . ?
C9 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C9 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C15 C16 114.6(4) . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 118.6(5) . . ?
C21 C16 C15 122.4(4) . . ?
C17 C16 C15 119.0(4) . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.7(5) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N2 C22 C23 111.3(4) . . ?
N2 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 119.0(4) . . ?
C28 C23 C22 120.0(4) . . ?
C24 C23 C22 120.9(4) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.1(5) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C34 C29 C30 120.3(4) . . ?
C34 C29 S1 119.2(4) . . ?
C30 C29 S1 120.3(4) . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 C35 120.7(5) . . ?
C33 C32 C35 119.9(5) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.8(5) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
S1 O2 1.442(3) . ?
S1 O1 1.447(3) . ?
S1 C10 1.744(4) . ?
S1 C29 1.759(4) . ?
N1 C1 1.380(6) . ?
N1 C8 1.401(6) . ?
N1 C15 1.444(6) . ?
N2 C11 1.341(5) . ?
N2 C22 1.461(6) . ?
N2 C12 1.470(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.412(7) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(6) . ?
C7 C8 1.358(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.513(6) . ?
C9 C10 1.511(6) . ?
C9 C14 1.555(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.357(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.516(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.374(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.383(6) . ?
C23 C24 1.386(7) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.385(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(7) . ?
C32 C35 1.508(6) . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
C8 N1 C1 C2 178.6(5) . . . . ?
C15 N1 C1 C2 8.5(8) . . . . ?
C8 N1 C1 C6 -0.9(5) . . . . ?
C15 N1 C1 C6 -171.0(4) . . . . ?
N1 C1 C2 C3 179.8(5) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C4 C5 C6 C7 179.2(5) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
N1 C1 C6 C7 0.5(5) . . . . ?
C2 C1 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C8 -179.4(5) . . . . ?
C1 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 N1 -0.7(5) . . . . ?
C6 C7 C8 C9 -175.0(4) . . . . ?
C1 N1 C8 C7 1.0(5) . . . . ?
C15 N1 C8 C7 170.7(4) . . . . ?
C1 N1 C8 C9 176.0(4) . . . . ?
C15 N1 C8 C9 -14.3(7) . . . . ?
C7 C8 C9 C10 21.2(7) . . . . ?
N1 C8 C9 C10 -152.5(4) . . . . ?
C7 C8 C9 C14 -107.5(6) . . . . ?
N1 C8 C9 C14 78.8(5) . . . . ?
C8 C9 C10 C11 -104.7(5) . . . . ?
C14 C9 C10 C11 25.7(6) . . . . ?
C8 C9 C10 S1 85.3(4) . . . . ?
C14 C9 C10 S1 -144.2(3) . . . . ?
O2 S1 C10 C11 -0.4(4) . . . . ?
O1 S1 C10 C11 -131.0(4) . . . . ?
C29 S1 C10 C11 115.1(4) . . . . ?
O2 S1 C10 C9 170.8(3) . . . . ?
O1 S1 C10 C9 40.2(4) . . . . ?
C29 S1 C10 C9 -73.7(4) . . . . ?
C22 N2 C11 C10 -178.6(4) . . . . ?
C12 N2 C11 C10 26.0(7) . . . . ?
C9 C10 C11 N2 11.8(8) . . . . ?
S1 C10 C11 N2 -178.2(4) . . . . ?
C11 N2 C12 C13 -78.1(5) . . . . ?
C22 N2 C12 C13 125.7(4) . . . . ?
N2 C12 C13 C14 39.4(5) . . . . ?
C12 C13 C14 C9 46.3(5) . . . . ?
C10 C9 C14 C13 -78.3(5) . . . . ?
C8 C9 C14 C13 53.0(5) . . . . ?
C1 N1 C15 C16 86.2(5) . . . . ?
C8 N1 C15 C16 -82.1(6) . . . . ?
N1 C15 C16 C21 -25.9(6) . . . . ?
N1 C15 C16 C17 154.0(4) . . . . ?
C21 C16 C17 C18 0.2(8) . . . . ?
C15 C16 C17 C18 -179.8(5) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C17 C16 C21 C20 -0.1(7) . . . . ?
C15 C16 C21 C20 179.9(4) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C11 N2 C22 C23 142.6(4) . . . . ?
C12 N2 C22 C23 -61.4(5) . . . . ?
N2 C22 C23 C28 143.9(4) . . . . ?
N2 C22 C23 C24 -37.4(6) . . . . ?
C28 C23 C24 C25 -1.5(7) . . . . ?
C22 C23 C24 C25 179.9(4) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C24 C23 C28 C27 0.9(7) . . . . ?
C22 C23 C28 C27 179.6(4) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
O2 S1 C29 C34 42.7(4) . . . . ?
O1 S1 C29 C34 170.4(4) . . . . ?
C10 S1 C29 C34 -73.7(4) . . . . ?
O2 S1 C29 C30 -142.8(4) . . . . ?
O1 S1 C29 C30 -15.1(4) . . . . ?
C10 S1 C29 C30 100.8(4) . . . . ?
C34 C29 C30 C31 0.0(7) . . . . ?
S1 C29 C30 C31 -174.5(4) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
C30 C31 C32 C35 176.8(5) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C35 C32 C33 C34 -177.3(4) . . . . ?
C30 C29 C34 C33 -0.5(7) . . . . ?
S1 C29 C34 C33 174.0(4) . . . . ?
C32 C33 C34 C29 0.3(7) . . . . ?
