#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:51:25 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126665.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_7126665
loop_
_publ_author_name
'Tang, Bu-Zheng'
'Hao, Wen-Juan'
'Li, Jia-Zhuo'
'Zhu, Shan-Shan'
'Tu, Shu-Jiang'
'Jiang, Bo'
_publ_section_title
;
 Stereoselective synthesis of fully substituted ethylenes via an
 Ag-catalyzed 1,6-nucleophilic addition/annulation cascade.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7749
_journal_page_last               7752
_journal_paper_doi               10.1039/c9cc10022a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C39 H34 N2 O8 S2'
_chemical_formula_weight         722.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.493(11)
_cell_angle_beta                 98.531(12)
_cell_angle_gamma                104.790(13)
_cell_formula_units_Z            2
_cell_length_a                   12.537(12)
_cell_length_b                   13.807(13)
_cell_length_c                   13.921(14)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.231
_cell_measurement_theta_min      2.842
_cell_volume                     2009(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1320
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10088
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2756
_refine_ls_R_factor_gt           0.1441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3298
_refine_ls_wR_factor_ref         0.3943
_reflns_number_gt                2078
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc10022a2.cif
_cod_data_source_block           180517d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126665.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7126665
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5985(8) 0.3744(9) 0.7253(8) 0.112(3) Uani 1 1 d . . .
O1 O 0.2400(8) -0.1422(8) 0.3911(7) 0.131(3) Uani 1 1 d . . .
O2 O 0.3754(8) 0.0269(8) 0.4618(6) 0.134(3) Uani 1 1 d . . .
O3 O 0.0673(5) -0.3291(6) 0.6210(6) 0.108(2) Uani 1 1 d . . .
H3 H 0.0894 -0.3769 0.5780 0.162 Uiso 1 1 calc R . .
O4 O 0.5759(5) 0.2399(6) 0.9586(6) 0.101(2) Uani 1 1 d . . .
O5 O 0.5614(5) 0.0676(6) 0.7939(5) 0.0926(19) Uani 1 1 d . . .
O6 O 0.8445(8) 0.4808(7) 0.4927(10) 0.184(4) Uani 1 1 d . . .
H6C H 0.8929 0.5042 0.5547 0.220 Uiso 1 1 d R . .
H6D H 0.8848 0.5328 0.4818 0.220 Uiso 1 1 d R . .
O7 O 0.6547(6) 0.6336(6) 0.9972(6) 0.107(2) Uani 1 1 d . A .
O8 O 0.666(6) 0.640(8) 0.827(8) 0.090(14) Uani 0.497(9) 1 d P A 1
O8' O 0.805(4) 0.612(4) 0.919(4) 0.089(9) Uani 0.503(9) 1 d P A 2
S1 S 0.5052(2) 0.1337(2) 0.8628(2) 0.0792(8) Uani 1 1 d . . .
S2 S 0.6850(3) 0.5882(2) 0.8986(2) 0.0854(8) Uani 1 1 d . . .
C1 C 0.3307(11) -0.0547(13) 0.4672(10) 0.107(3) Uani 1 1 d . . .
C2 C 0.3658(8) -0.0727(9) 0.5659(7) 0.089(3) Uani 1 1 d . . .
H2A H 0.3884 -0.1396 0.5408 0.106 Uiso 1 1 calc R . .
H2B H 0.4329 -0.0068 0.6210 0.106 Uiso 1 1 calc R . .
C3 C 0.2486(7) 0.0047(9) 0.6952(7) 0.073(2) Uani 1 1 d . . .
C4 C 0.2739(7) -0.0890(9) 0.6206(7) 0.078(2) Uani 1 1 d . . .
C5 C 0.2086(8) -0.2019(9) 0.5952(8) 0.083(3) Uani 1 1 d . . .
H5 H 0.2237 -0.2633 0.5440 0.099 Uiso 1 1 calc R . .
C6 C 0.1293(8) -0.2228(10) 0.6400(8) 0.083(3) Uani 1 1 d . . .
C7 C 0.0978(7) -0.1320(9) 0.7153(7) 0.073(2) Uani 1 1 d . . .
C8 C 0.1572(7) -0.0214(9) 0.7397(7) 0.075(2) Uani 1 1 d . . .
C9 C 0.1293(7) 0.0687(9) 0.8166(8) 0.080(3) Uani 1 1 d . . .
H9 H 0.1694 0.1438 0.8345 0.096 Uiso 1 1 calc R . .
C10 C 0.0493(9) 0.0502(11) 0.8634(8) 0.091(3) Uani 1 1 d . . .
H10 H 0.0330 0.1116 0.9130 0.109 Uiso 1 1 calc R . .
C11 C -0.0108(9) -0.0596(13) 0.8395(9) 0.101(3) Uani 1 1 d . . .
H11 H -0.0673 -0.0725 0.8735 0.121 Uiso 1 1 calc R . .
C12 C 0.0130(8) -0.1516(10) 0.7640(9) 0.097(3) Uani 1 1 d . . .
H12 H -0.0285 -0.2262 0.7466 0.117 Uiso 1 1 calc R . .
C13 C 0.3111(7) 0.1201(8) 0.7182(7) 0.070(2) Uani 1 1 d . . .
C14 C 0.2491(8) 0.1679(9) 0.6660(8) 0.082(3) Uani 1 1 d . . .
C15 C 0.2685(8) 0.2873(9) 0.7182(8) 0.102(3) Uani 1 1 d . . .
H15 H 0.3234 0.3380 0.7871 0.122 Uiso 1 1 calc R . .
C16 C 0.2037(10) 0.3264(10) 0.6641(10) 0.128(4) Uani 1 1 d . . .
H16 H 0.2111 0.4033 0.6999 0.154 Uiso 1 1 calc R . .
C17 C 0.1296(11) 0.2549(12) 0.5600(11) 0.122(4) Uani 1 1 d . . .
H17 H 0.0955 0.2851 0.5212 0.147 Uiso 1 1 calc R . .
C18 C 0.1049(10) 0.1419(11) 0.5129(9) 0.117(4) Uani 1 1 d . . .
H18 H 0.0462 0.0927 0.4462 0.141 Uiso 1 1 calc R . .
C19 C 0.1670(8) 0.0978(9) 0.5634(8) 0.088(3) Uani 1 1 d . . .
H19 H 0.1531 0.0193 0.5274 0.106 Uiso 1 1 calc R . .
C20 C 0.4216(8) 0.1784(9) 0.7823(7) 0.079(2) Uani 1 1 d . . .
C21 C 0.5286(10) 0.2726(10) 0.6985(9) 0.102(3) Uani 1 1 d . . .
H21 H 0.5056 0.2076 0.6288 0.122 Uiso 1 1 calc R . .
N2 N 0.4953(5) 0.2761(6) 0.7863(6) 0.0586(16) Uani 1 1 d . A .
C22 C 0.5428(8) 0.3844(9) 0.8697(8) 0.076(2) Uani 1 1 d . . .
H22 H 0.5358 0.4129 0.9414 0.091 Uiso 1 1 calc R A .
C24 C 0.6020(8) 0.4423(8) 0.8280(9) 0.087(3) Uani 1 1 d . A .
C25 C 0.4158(7) 0.0550(9) 0.9044(7) 0.073(2) Uani 1 1 d . . .
C26 C 0.3952(7) -0.0608(9) 0.8621(7) 0.074(2) Uani 1 1 d . . .
H26 H 0.4287 -0.0972 0.8084 0.089 Uiso 1 1 calc R . .
C27 C 0.3272(8) -0.1206(8) 0.8982(8) 0.082(3) Uani 1 1 d . . .
H27 H 0.3138 -0.1988 0.8681 0.098 Uiso 1 1 calc R . .
C28 C 0.2750(7) -0.0699(10) 0.9799(8) 0.082(3) Uani 1 1 d . . .
C29 C 0.2993(8) 0.0436(11) 1.0209(8) 0.091(3) Uani 1 1 d . . .
H29 H 0.2679 0.0812 1.0761 0.109 Uiso 1 1 calc R . .
C30 C 0.3683(7) 0.1058(8) 0.9845(7) 0.081(3) Uani 1 1 d . . .
H30 H 0.3828 0.1842 1.0153 0.097 Uiso 1 1 calc R . .
C31 C 0.1970(9) -0.1367(10) 1.0148(9) 0.114(4) Uani 1 1 d . . .
H31A H 0.2007 -0.0888 1.0906 0.171 Uiso 1 1 calc R . .
H31B H 0.2191 -0.2001 1.0092 0.171 Uiso 1 1 calc R . .
H31C H 0.1195 -0.1652 0.9677 0.171 Uiso 1 1 calc R . .
C32 C 0.2023(14) -0.1328(14) 0.3004(12) 0.164(6) Uani 1 1 d . . .
H32A H 0.2546 -0.1449 0.2553 0.197 Uiso 1 1 calc R . .
H32B H 0.2007 -0.0563 0.3235 0.197 Uiso 1 1 calc R . .
C33 C 0.0838(17) -0.2201(18) 0.2335(15) 0.221(8) Uani 1 1 d . . .
H33A H 0.0882 -0.2953 0.1979 0.332 Uiso 1 1 calc R . .
H33B H 0.0512 -0.2037 0.1778 0.332 Uiso 1 1 calc R . .
H33C H 0.0359 -0.2172 0.2817 0.332 Uiso 1 1 calc R . .
C34 C 0.824(8) 0.576(6) 0.900(8) 0.100(15) Uani 0.497(9) 1 d P A 1
C35 C 0.866(2) 0.5563(19) 0.984(2) 0.110(7) Uani 0.497(9) 1 d P A 1
H35 H 0.8242 0.5451 1.0309 0.132 Uiso 0.497(9) 1 calc PR A 1
C36 C 0.979(2) 0.555(2) 0.992(2) 0.125(8) Uani 0.497(9) 1 d P . 1
H36 H 1.0168 0.5482 1.0503 0.150 Uiso 0.497(9) 1 calc PR A 1
C37 C 1.035(2) 0.562(2) 0.917(2) 0.119(8) Uani 0.497(9) 1 d P A 1
C38 C 0.9808(19) 0.5677(18) 0.824(2) 0.106(7) Uani 0.497(9) 1 d P A 1
H38 H 1.0096 0.5559 0.7635 0.127 Uiso 0.497(9) 1 calc PR A 1
C39 C 0.876(2) 0.5936(19) 0.832(2) 0.106(7) Uani 0.497(9) 1 d P A 1
H39 H 0.8461 0.6220 0.7884 0.127 Uiso 0.497(9) 1 calc PR A 1
C40 C 1.154(2) 0.545(3) 0.915(3) 0.189(14) Uani 0.497(9) 1 d P A 1
H40A H 1.2155 0.6153 0.9685 0.284 Uiso 0.497(9) 1 calc PR A 1
H40B H 1.1622 0.5231 0.8419 0.284 Uiso 0.497(9) 1 calc PR A 1
H40C H 1.1558 0.4855 0.9329 0.284 Uiso 0.497(9) 1 calc PR A 1
C34' C 0.630(10) 0.619(13) 0.804(13) 0.09(2) Uani 0.503(9) 1 d P A 2
C35' C 0.7041(18) 0.6505(17) 0.7495(18) 0.097(6) Uani 0.503(9) 1 d P A 2
H35' H 0.7805 0.6562 0.7700 0.116 Uiso 0.503(9) 1 calc PR A 2
C36' C 0.666(2) 0.6752(17) 0.6600(18) 0.105(7) Uani 0.503(9) 1 d P A 2
H36' H 0.7167 0.6982 0.6253 0.125 Uiso 0.503(9) 1 calc PR A 2
C37' C 0.560(2) 0.6638(18) 0.6317(17) 0.095(6) Uani 0.503(9) 1 d P A 2
H37' H 0.5344 0.5825 0.5757 0.114 Uiso 0.503(9) 1 calc PR A 2
C38' C 0.4822(19) 0.6441(18) 0.6957(17) 0.105(7) Uani 0.503(9) 1 d P A 2
H38' H 0.4090 0.6482 0.6824 0.127 Uiso 0.503(9) 1 calc PR A 2
C39' C 0.5227(19) 0.6190(16) 0.7768(16) 0.092(6) Uani 0.503(9) 1 d P A 2
H39' H 0.4727 0.6011 0.8147 0.110 Uiso 0.503(9) 1 calc PR A 2
C40' C 0.505(2) 0.699(2) 0.551(2) 0.140(9) Uani 0.503(9) 1 d P A 2
H40D H 0.5498 0.6991 0.5009 0.209 Uiso 0.503(9) 1 calc PR A 2
H40E H 0.5022 0.7740 0.5924 0.209 Uiso 0.503(9) 1 calc PR A 2
H40F H 0.4275 0.6446 0.5086 0.209 Uiso 0.503(9) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C21 N1 C24 105.6(8) . . ?
C1 O1 C32 114.1(11) . . ?
C6 O3 H3 109.5 . . ?
H6C O6 H6D 93.3 . . ?
O4 S1 O5 117.5(4) . . ?
O4 S1 C25 108.0(4) . . ?
O5 S1 C25 110.9(4) . . ?
O4 S1 C20 102.5(4) . . ?
O5 S1 C20 107.9(4) . . ?
C25 S1 C20 109.5(4) . . ?
O7 S2 O8' 112.2(19) . . ?
O7 S2 O8 115(5) . . ?
O8' S2 O8 100(4) . . ?
O7 S2 C34' 114(7) . . ?
O8' S2 C34' 113(6) . . ?
O8 S2 C34' 15(7) . . ?
O7 S2 C24 105.1(5) . . ?
O8' S2 C24 114.0(16) . . ?
O8 S2 C24 110(3) . . ?
C34' S2 C24 97(5) . . ?
O7 S2 C34 121(3) . . ?
O8' S2 C34 16(4) . . ?
O8 S2 C34 105(5) . . ?
C34' S2 C34 115(7) . . ?
C24 S2 C34 98(3) . . ?
O2 C1 O1 124.9(12) . . ?
O2 C1 C2 124.9(12) . . ?
O1 C1 C2 110.2(11) . . ?
C4 C2 C1 114.6(7) . . ?
C4 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C4 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 117.0(9) . . ?
C4 C3 C13 119.7(8) . . ?
C8 C3 C13 123.2(9) . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 C2 121.9(9) . . ?
C5 C4 C2 119.0(9) . . ?
C6 C5 C4 122.7(10) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 O3 124.7(10) . . ?
C5 C6 C7 121.2(10) . . ?
O3 C6 C7 114.1(9) . . ?
C12 C7 C8 119.6(10) . . ?
C12 C7 C6 122.6(10) . . ?
C8 C7 C6 117.7(8) . . ?
C7 C8 C9 117.9(8) . . ?
C7 C8 C3 122.2(9) . . ?
C9 C8 C3 119.7(9) . . ?
C10 C9 C8 122.4(10) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.0(10) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C20 C13 C14 121.7(9) . . ?
C20 C13 C3 122.0(7) . . ?
C14 C13 C3 116.2(8) . . ?
C19 C14 C15 117.8(8) . . ?
C19 C14 C13 120.5(9) . . ?
C15 C14 C13 121.7(9) . . ?
C16 C15 C14 118.4(9) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.3(11) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.3(10) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C13 C20 N2 124.8(7) . . ?
C13 C20 S1 126.0(7) . . ?
N2 C20 S1 108.7(6) . . ?
N1 C21 N2 109.6(9) . . ?
N1 C21 H21 125.2 . . ?
N2 C21 H21 125.2 . . ?
C21 N2 C22 107.8(8) . . ?
C21 N2 C20 122.2(9) . . ?
C22 N2 C20 130.0(7) . . ?
C24 C22 N2 105.0(8) . . ?
C24 C22 H22 127.5 . . ?
N2 C22 H22 127.5 . . ?
N1 C24 C22 111.8(9) . . ?
N1 C24 S2 121.7(8) . . ?
C22 C24 S2 126.4(9) . . ?
C30 C25 C26 118.4(8) . . ?
C30 C25 S1 120.6(8) . . ?
C26 C25 S1 120.9(7) . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 122.5(9) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 115.7(8) . . ?
C29 C28 C31 122.2(10) . . ?
C27 C28 C31 122.1(11) . . ?
C28 C29 C30 122.5(9) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.7 . . ?
C25 C30 C29 120.9(9) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 109.6(12) . . ?
O1 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 128(6) . . ?
C39 C34 S2 120(6) . . ?
C35 C34 S2 111(6) . . ?
C34 C35 C36 112(4) . . ?
C34 C35 H35 123.9 . . ?
C36 C35 H35 123.9 . . ?
C37 C36 C35 123(3) . . ?
C37 C36 C36 99(3) . 2_767 ?
C35 C36 C36 122(3) . 2_767 ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C36 H36 43.4 2_767 . ?
C36 C37 C38 122(2) . . ?
C36 C37 C40 124(3) . . ?
C38 C37 C40 114(3) . . ?
C37 C38 C39 113(2) . . ?
C37 C38 H38 123.3 . . ?
C39 C38 H38 123.3 . . ?
C34 C39 C38 119(4) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39' C34' C35' 117(10) . . ?
C39' C34' S2 127(10) . . ?
C35' C34' S2 116(8) . . ?
C34' C35' C36' 122(5) . . ?
C34' C35' H35' 119.1 . . ?
C36' C35' H35' 119.1 . . ?
C37' C36' C35' 118(2) . . ?
C37' C36' H36' 121.1 . . ?
C35' C36' H36' 121.1 . . ?
C36' C37' C38' 121.8(17) . . ?
C36' C37' C40' 126(2) . . ?
C38' C37' C40' 110.2(19) . . ?
C36' C37' H37' 94.5 . . ?
C38' C37' H37' 94.5 . . ?
C40' C37' H37' 94.5 . . ?
C39' C38' C37' 116.9(18) . . ?
C39' C38' H38' 121.5 . . ?
C37' C38' H38' 121.5 . . ?
C34' C39' C38' 124(7) . . ?
C34' C39' H39' 118.1 . . ?
C38' C39' H39' 118.0 . . ?
C37' C40' H40D 109.5 . . ?
C37' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 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
N1 C21 1.305(11) . ?
N1 C24 1.316(11) . ?
O1 C1 1.310(13) . ?
O1 C32 1.352(14) . ?
O2 C1 1.163(12) . ?
O3 C6 1.360(11) . ?
O3 H3 0.8200 . ?
O4 S1 1.420(7) . ?
O5 S1 1.423(6) . ?
O6 H6C 0.8504 . ?
O6 H6D 0.8504 . ?
O7 S2 1.399(6) . ?
O8 S2 1.47(10) . ?
O8' S2 1.42(5) . ?
S1 C25 1.698(9) . ?
S1 C20 1.820(8) . ?
S2 C34' 1.66(13) . ?
S2 C24 1.741(10) . ?
S2 C34 1.80(7) . ?
C1 C2 1.522(14) . ?
C2 C4 1.495(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.415(12) . ?
C3 C8 1.419(11) . ?
C3 C13 1.452(12) . ?
C4 C5 1.419(12) . ?
C5 C6 1.285(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(13) . ?
C7 C12 1.373(12) . ?
C7 C8 1.379(12) . ?
C8 C9 1.416(12) . ?
C9 C10 1.303(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.345(12) . ?
C13 C14 1.440(10) . ?
C14 C19 1.379(12) . ?
C14 C15 1.420(13) . ?
C15 C16 1.382(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.332(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N2 1.400(11) . ?
C21 N2 1.336(11) . ?
C21 H21 0.9300 . ?
N2 C22 1.336(10) . ?
C22 C24 1.322(11) . ?
C22 H22 0.9300 . ?
C25 C30 1.352(11) . ?
C25 C26 1.378(12) . ?
C26 C27 1.337(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.346(13) . ?
C28 C31 1.452(12) . ?
C29 C30 1.367(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.50(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.29(9) . ?
C34 C35 1.38(9) . ?
C35 C36 1.41(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.36(3) . ?
C36 C36 1.81(5) 2_767 ?
C36 H36 0.9300 . ?
C37 C38 1.41(3) . ?
C37 C40 1.57(3) . ?
C38 C39 1.46(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34' C39' 1.34(13) . ?
C34' C35' 1.38(18) . ?
C35' C36' 1.47(3) . ?
C35' H35' 0.9300 . ?
C36' C37' 1.28(3) . ?
C36' H36' 0.9300 . ?
C37' C38' 1.46(3) . ?
C37' C40' 1.55(3) . ?
C37' H37' 0.9800 . ?
C38' C39' 1.38(2) . ?
C38' H38' 0.9300 . ?
C39' H39' 0.9300 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 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
C32 O1 C1 O2 2.1(18) . . . . ?
C32 O1 C1 C2 179.6(11) . . . . ?
O2 C1 C2 C4 119.2(12) . . . . ?
O1 C1 C2 C4 -58.3(12) . . . . ?
C8 C3 C4 C5 -0.5(10) . . . . ?
C13 C3 C4 C5 -177.2(7) . . . . ?
C8 C3 C4 C2 178.2(7) . . . . ?
C13 C3 C4 C2 1.4(11) . . . . ?
C1 C2 C4 C3 -78.5(12) . . . . ?
C1 C2 C4 C5 100.1(10) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C2 C4 C5 C6 179.0(7) . . . . ?
C4 C5 C6 O3 -177.6(7) . . . . ?
C4 C5 C6 C7 3.2(12) . . . . ?
C5 C6 C7 C12 179.6(8) . . . . ?
O3 C6 C7 C12 0.4(11) . . . . ?
C5 C6 C7 C8 -1.3(11) . . . . ?
O3 C6 C7 C8 179.5(6) . . . . ?
C12 C7 C8 C9 1.3(11) . . . . ?
C6 C7 C8 C9 -177.9(7) . . . . ?
C12 C7 C8 C3 177.6(7) . . . . ?
C6 C7 C8 C3 -1.6(10) . . . . ?
C4 C3 C8 C7 2.3(10) . . . . ?
C13 C3 C8 C7 178.9(7) . . . . ?
C4 C3 C8 C9 178.6(7) . . . . ?
C13 C3 C8 C9 -4.8(10) . . . . ?
C7 C8 C9 C10 -0.8(11) . . . . ?
C3 C8 C9 C10 -177.3(7) . . . . ?
C8 C9 C10 C11 0.6(13) . . . . ?
C9 C10 C11 C12 -0.7(14) . . . . ?
C8 C7 C12 C11 -1.5(12) . . . . ?
C6 C7 C12 C11 177.7(8) . . . . ?
C10 C11 C12 C7 1.2(14) . . . . ?
C4 C3 C13 C20 -73.7(11) . . . . ?
C8 C3 C13 C20 109.7(9) . . . . ?
C4 C3 C13 C14 104.7(8) . . . . ?
C8 C3 C13 C14 -71.8(10) . . . . ?
C20 C13 C14 C19 146.6(9) . . . . ?
C3 C13 C14 C19 -31.9(11) . . . . ?
C20 C13 C14 C15 -34.3(12) . . . . ?
C3 C13 C14 C15 147.2(9) . . . . ?
C19 C14 C15 C16 0.6(14) . . . . ?
C13 C14 C15 C16 -178.5(9) . . . . ?
C14 C15 C16 C17 -5.0(17) . . . . ?
C15 C16 C17 C18 9(2) . . . . ?
C16 C17 C18 C19 -9.0(19) . . . . ?
C15 C14 C19 C18 -0.4(13) . . . . ?
C13 C14 C19 C18 178.8(8) . . . . ?
C17 C18 C19 C14 4.6(16) . . . . ?
C14 C13 C20 N2 -14.8(14) . . . . ?
C3 C13 C20 N2 163.6(8) . . . . ?
C14 C13 C20 S1 174.0(6) . . . . ?
C3 C13 C20 S1 -7.6(13) . . . . ?
O4 S1 C20 C13 -145.2(8) . . . . ?
O5 S1 C20 C13 90.1(9) . . . . ?
C25 S1 C20 C13 -30.7(10) . . . . ?
O4 S1 C20 N2 42.4(7) . . . . ?
O5 S1 C20 N2 -82.3(6) . . . . ?
C25 S1 C20 N2 156.9(6) . . . . ?
C24 N1 C21 N2 -4.1(12) . . . . ?
N1 C21 N2 C22 2.1(11) . . . . ?
N1 C21 N2 C20 -178.8(8) . . . . ?
C13 C20 N2 C21 -64.9(12) . . . . ?
S1 C20 N2 C21 107.6(8) . . . . ?
C13 C20 N2 C22 114.0(10) . . . . ?
S1 C20 N2 C22 -73.5(8) . . . . ?
C21 N2 C22 C24 0.7(9) . . . . ?
C20 N2 C22 C24 -178.3(7) . . . . ?
C21 N1 C24 C22 4.6(12) . . . . ?
C21 N1 C24 S2 -179.6(7) . . . . ?
N2 C22 C24 N1 -3.4(10) . . . . ?
N2 C22 C24 S2 -178.9(6) . . . . ?
O7 S2 C24 N1 172.1(8) . . . . ?
O8' S2 C24 N1 -65(2) . . . . ?
O8 S2 C24 N1 47(5) . . . . ?
C34' S2 C24 N1 55(7) . . . . ?
C34 S2 C24 N1 -62(3) . . . . ?
O7 S2 C24 C22 -12.8(10) . . . . ?
O8' S2 C24 C22 110(2) . . . . ?
O8 S2 C24 C22 -138(5) . . . . ?
C34' S2 C24 C22 -130(7) . . . . ?
C34 S2 C24 C22 113(3) . . . . ?
O4 S1 C25 C30 39.1(7) . . . . ?
O5 S1 C25 C30 169.2(6) . . . . ?
C20 S1 C25 C30 -71.7(7) . . . . ?
O4 S1 C25 C26 -137.1(6) . . . . ?
O5 S1 C25 C26 -7.0(7) . . . . ?
C20 S1 C25 C26 112.0(7) . . . . ?
C30 C25 C26 C27 1.8(11) . . . . ?
S1 C25 C26 C27 178.1(6) . . . . ?
C25 C26 C27 C28 -0.6(12) . . . . ?
C26 C27 C28 C29 -0.9(12) . . . . ?
C26 C27 C28 C31 177.1(7) . . . . ?
C27 C28 C29 C30 1.2(12) . . . . ?
C31 C28 C29 C30 -176.8(8) . . . . ?
C26 C25 C30 C29 -1.5(11) . . . . ?
S1 C25 C30 C29 -177.9(6) . . . . ?
C28 C29 C30 C25 0.0(13) . . . . ?
C1 O1 C32 C33 -165.7(13) . . . . ?
O7 S2 C34 C39 -144(5) . . . . ?
O8' S2 C34 C39 -85(19) . . . . ?
O8 S2 C34 C39 -10(7) . . . . ?
C34' S2 C34 C39 1(9) . . . . ?
C24 S2 C34 C39 103(6) . . . . ?
O7 S2 C34 C35 32(6) . . . . ?
O8' S2 C34 C35 91(19) . . . . ?
O8 S2 C34 C35 165(5) . . . . ?
C34' S2 C34 C35 177(7) . . . . ?
C24 S2 C34 C35 -81(5) . . . . ?
C39 C34 C35 C36 -1(9) . . . . ?
S2 C34 C35 C36 -176(3) . . . . ?
C34 C35 C36 C37 -5(5) . . . . ?
C34 C35 C36 C36 -135(4) . . . 2_767 ?
C35 C36 C37 C38 -3(4) . . . . ?
C36 C36 C37 C38 136(2) 2_767 . . . ?
C35 C36 C37 C40 -172(2) . . . . ?
C36 C36 C37 C40 -33(3) 2_767 . . . ?
C36 C37 C38 C39 15(3) . . . . ?
C40 C37 C38 C39 -175(2) . . . . ?
C35 C34 C39 C38 14(9) . . . . ?
S2 C34 C39 C38 -172(3) . . . . ?
C37 C38 C39 C34 -20(5) . . . . ?
O7 S2 C34' C39' -41(14) . . . . ?
O8' S2 C34' C39' -171(11) . . . . ?
O8 S2 C34' C39' -139(54) . . . . ?
C24 S2 C34' C39' 69(13) . . . . ?
C34 S2 C34' C39' 171(11) . . . . ?
O7 S2 C34' C35' 137(9) . . . . ?
O8' S2 C34' C35' 7(13) . . . . ?
O8 S2 C34' C35' 40(34) . . . . ?
C24 S2 C34' C35' -113(10) . . . . ?
C34 S2 C34' C35' -10(13) . . . . ?
C39' C34' C35' C36' -4(16) . . . . ?
S2 C34' C35' C36' 177(6) . . . . ?
C34' C35' C36' C37' -2(9) . . . . ?
C35' C36' C37' C38' 9(3) . . . . ?
C35' C36' C37' C40' 172(2) . . . . ?
C36' C37' C38' C39' -11(3) . . . . ?
C40' C37' C38' C39' -176.1(19) . . . . ?
C35' C34' C39' C38' 3(16) . . . . ?
S2 C34' C39' C38' -179(8) . . . . ?
C37' C38' C39' C34' 4(9) . . . . ?
