#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:09:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178423 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/44/4024402.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_4024402
loop_
_publ_author_name
'Ying Cheng'
'Bo Wang'
'Xiao-Rong Wang'
'Jian-Hong Zhang'
'De-Cai Fang'
_publ_section_title
;
An Experimental and Theoretical Study on the Interaction of N-Heterocyclic
Carbene-Derived 1,3-Dipoles with Methoxycarbonylallenes: Highly Regio- and
Stereoselective [3+2]-Cycloadditions Controlled by the Structures
of N-Heterocycles of 1,3-Dipoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2357
_journal_page_last               2367
_journal_paper_doi               10.1021/jo802687m
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C40 H35 N3 O2 S'
_chemical_formula_weight         621.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.827(4)
_cell_length_b                   14.580(3)
_cell_length_c                   26.455(5)
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.65
_cell_volume                     7484(3)
_computing_cell_refinement       'Rapid Auto(Rigak 2001)'
_computing_data_collection       'Rapid Auto(Rigak 2001)'
_computing_data_reduction        'Rapid Auto(Rigak 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8499
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00140(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0517
_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)+(0.0880P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                4792
_reflns_number_total             8499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802687m_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4024402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.23254(3) 0.27409(4) 0.24583(2) 0.05213(17) Uani 1 1 d . . .
N1 N 0.36769(8) 0.23129(11) 0.37738(6) 0.0389(4) Uani 1 1 d . . .
N2 N 0.34702(8) 0.38288(11) 0.38703(6) 0.0409(4) Uani 1 1 d . . .
N3 N 0.35780(9) 0.35827(12) 0.28218(6) 0.0444(4) Uani 1 1 d . . .
C1 C 0.43050(10) 0.27371(14) 0.40623(7) 0.0393(4) Uani 1 1 d . . .
C2 C 0.49617(10) 0.23843(16) 0.42762(8) 0.0494(5) Uani 1 1 d . . .
H2A H 0.5048 0.1770 0.4231 0.059 Uiso 1 1 calc R . .
C3 C 0.54949(11) 0.29828(19) 0.45645(9) 0.0578(6) Uani 1 1 d . . .
H3B H 0.5944 0.2762 0.4714 0.069 Uiso 1 1 calc R . .
C4 C 0.53686(12) 0.38832(19) 0.46303(9) 0.0601(6) Uani 1 1 d . . .
H4A H 0.5733 0.4263 0.4826 0.072 Uiso 1 1 calc R . .
C5 C 0.47035(12) 0.42494(16) 0.44093(8) 0.0517(5) Uani 1 1 d . . .
H5A H 0.4620 0.4866 0.4451 0.062 Uiso 1 1 calc R . .
C6 C 0.41783(10) 0.36637(14) 0.41277(7) 0.0408(4) Uani 1 1 d . . .
C7 C 0.31678(10) 0.30358(13) 0.35238(7) 0.0377(4) Uani 1 1 d . . .
C8 C 0.24371(10) 0.28035(14) 0.35103(7) 0.0399(4) Uani 1 1 d . . .
H8A H 0.2208 0.3393 0.3504 0.048 Uiso 1 1 calc R . .
C9 C 0.20452(10) 0.23458(15) 0.29732(7) 0.0423(5) Uani 1 1 d . . .
C10 C 0.30980(10) 0.32021(13) 0.29274(7) 0.0389(4) Uani 1 1 d . . .
C11 C 0.36628(12) 0.14603(14) 0.34804(8) 0.0483(5) Uani 1 1 d . . .
H11A H 0.3997 0.1505 0.3304 0.058 Uiso 1 1 calc R . .
H11B H 0.3211 0.1395 0.3198 0.058 Uiso 1 1 calc R . .
C12 C 0.38153(10) 0.06065(14) 0.38275(8) 0.0456(5) Uani 1 1 d . . .
C13 C 0.38538(13) -0.02235(16) 0.35839(10) 0.0605(6) Uani 1 1 d . . .
H13A H 0.3800 -0.0236 0.3219 0.073 Uiso 1 1 calc R . .
C14 C 0.39708(16) -0.10354(18) 0.38766(14) 0.0821(8) Uani 1 1 d . . .
H14A H 0.3992 -0.1588 0.3708 0.098 Uiso 1 1 calc R . .
C15 C 0.40543(15) -0.1020(2) 0.44091(14) 0.0829(9) Uani 1 1 d . . .
H15A H 0.4132 -0.1565 0.4605 0.100 Uiso 1 1 calc R . .
C16 C 0.40253(14) -0.0206(2) 0.46617(11) 0.0742(8) Uani 1 1 d . . .
H16A H 0.4087 -0.0202 0.5028 0.089 Uiso 1 1 calc R . .
C17 C 0.39034(12) 0.06130(17) 0.43719(9) 0.0569(6) Uani 1 1 d . . .
H17A H 0.3881 0.1163 0.4543 0.068 Uiso 1 1 calc R . .
C18 C 0.32263(12) 0.47469(14) 0.36752(8) 0.0492(5) Uani 1 1 d . . .
H18A H 0.2852 0.4692 0.3327 0.059 Uiso 1 1 calc R . .
H18B H 0.3597 0.5077 0.3617 0.059 Uiso 1 1 calc R . .
C19 C 0.29781(11) 0.53070(14) 0.40474(8) 0.0449(5) Uani 1 1 d . . .
C20 C 0.29232(15) 0.62495(17) 0.39781(11) 0.0688(7) Uani 1 1 d . . .
H20A H 0.3079 0.6528 0.3728 0.083 Uiso 1 1 calc R . .
C21 C 0.26391(17) 0.67828(19) 0.42773(12) 0.0841(9) Uani 1 1 d . . .
H21A H 0.2604 0.7415 0.4227 0.101 Uiso 1 1 calc R . .
C22 C 0.24079(16) 0.6371(2) 0.46503(12) 0.0802(8) Uani 1 1 d . . .
H22A H 0.2206 0.6722 0.4846 0.096 Uiso 1 1 calc R . .
C23 C 0.24767(14) 0.5450(2) 0.47302(10) 0.0702(7) Uani 1 1 d . . .
H23A H 0.2330 0.5175 0.4987 0.084 Uiso 1 1 calc R . .
C24 C 0.27641(12) 0.49159(16) 0.44330(8) 0.0535(5) Uani 1 1 d . . .
H24A H 0.2813 0.4287 0.4495 0.064 Uiso 1 1 calc R . .
C25 C 0.24424(10) 0.23093(15) 0.40201(8) 0.0451(5) Uani 1 1 d . . .
H25A H 0.2548 0.1669 0.3989 0.054 Uiso 1 1 calc R . .
H25B H 0.2816 0.2560 0.4327 0.054 Uiso 1 1 calc R . .
C26 C 0.17888(11) 0.23519(15) 0.41492(8) 0.0455(5) Uani 1 1 d . . .
C27 C 0.13979(14) 0.31299(19) 0.40907(12) 0.0749(8) Uani 1 1 d . . .
H27A H 0.1519 0.3657 0.3948 0.090 Uiso 1 1 calc R . .
C28 C 0.08238(16) 0.3144(2) 0.42406(15) 0.0909(10) Uani 1 1 d . . .
H28A H 0.0565 0.3678 0.4195 0.109 Uiso 1 1 calc R . .
C29 C 0.06352(14) 0.2386(2) 0.44541(11) 0.0763(8) Uani 1 1 d . . .
H29A H 0.0250 0.2397 0.4553 0.092 Uiso 1 1 calc R . .
C30 C 0.10180(17) 0.1618(2) 0.45194(12) 0.0855(9) Uani 1 1 d . . .
H30A H 0.0899 0.1098 0.4669 0.103 Uiso 1 1 calc R . .
C31 C 0.15907(14) 0.15956(19) 0.43653(11) 0.0708(7) Uani 1 1 d . . .
H31A H 0.1844 0.1056 0.4410 0.085 Uiso 1 1 calc R . .
C32 C 0.35222(10) 0.37201(14) 0.22752(8) 0.0419(5) Uani 1 1 d . . .
C33 C 0.40319(12) 0.33683(17) 0.21139(9) 0.0578(6) Uani 1 1 d . . .
H33A H 0.4391 0.3031 0.2357 0.069 Uiso 1 1 calc R . .
C34 C 0.40114(14) 0.35148(19) 0.15920(10) 0.0686(7) Uani 1 1 d . . .
H34A H 0.4354 0.3272 0.1484 0.082 Uiso 1 1 calc R . .
C35 C 0.34909(14) 0.40135(19) 0.12352(9) 0.0653(7) Uani 1 1 d . . .
H35A H 0.3478 0.4111 0.0884 0.078 Uiso 1 1 calc R . .
C36 C 0.29866(14) 0.43714(19) 0.13931(10) 0.0678(7) Uani 1 1 d . . .
H36A H 0.2631 0.4710 0.1148 0.081 Uiso 1 1 calc R . .
C37 C 0.30015(12) 0.42344(17) 0.19148(9) 0.0586(6) Uani 1 1 d . . .
H37A H 0.2661 0.4489 0.2022 0.070 Uiso 1 1 calc R . .
C38 C 0.15316(11) 0.17502(16) 0.28824(8) 0.0485(5) Uani 1 1 d . . .
H38A H 0.1422 0.1552 0.3175 0.058 Uiso 1 1 calc R . .
C39 C 0.11314(11) 0.13934(16) 0.23410(9) 0.0522(5) Uani 1 1 d . . .
C40 C 0.01872(13) 0.0463(2) 0.18418(10) 0.0756(8) Uani 1 1 d . . .
H40A H -0.0146 0.0065 0.1901 0.113 Uiso 1 1 calc R . .
H40B H 0.0454 0.0122 0.1677 0.113 Uiso 1 1 calc R . .
H40C H -0.0046 0.0956 0.1606 0.113 Uiso 1 1 calc R . .
O1 O 0.12245(10) 0.15915(15) 0.19307(7) 0.0816(6) Uani 1 1 d . . .
O2 O 0.06374(8) 0.08311(12) 0.23534(6) 0.0654(5) 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
C9 S1 C10 93.11(9) . . ?
C1 N1 C11 120.09(16) . . ?
C1 N1 C7 107.90(15) . . ?
C11 N1 C7 119.94(15) . . ?
C6 N2 C18 119.95(17) . . ?
C6 N2 C7 107.76(15) . . ?
C18 N2 C7 119.14(16) . . ?
C10 N3 C32 120.60(17) . . ?
C2 C1 N1 130.77(19) . . ?
C2 C1 C6 120.93(19) . . ?
N1 C1 C6 108.29(17) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3B 119.4 . . ?
C2 C3 H3B 119.4 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 H5A 121.3 . . ?
C4 C5 H5A 121.3 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 N2 130.24(19) . . ?
C1 C6 N2 108.54(17) . . ?
N2 C7 N1 102.01(15) . . ?
N2 C7 C8 112.48(15) . . ?
N1 C7 C8 113.33(15) . . ?
N2 C7 C10 111.88(15) . . ?
N1 C7 C10 110.83(14) . . ?
C8 C7 C10 106.44(15) . . ?
C9 C8 C25 116.75(17) . . ?
C9 C8 C7 108.00(15) . . ?
C25 C8 C7 113.08(16) . . ?
C9 C8 H8A 106.1 . . ?
C25 C8 H8A 106.1 . . ?
C7 C8 H8A 106.1 . . ?
C38 C9 C8 125.58(17) . . ?
C38 C9 S1 122.97(16) . . ?
C8 C9 S1 111.39(14) . . ?
N3 C10 C7 120.39(17) . . ?
N3 C10 S1 127.19(15) . . ?
C7 C10 S1 112.30(14) . . ?
N1 C11 C12 114.79(16) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 123.09(19) . . ?
C13 C12 C11 118.13(19) . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C12 C17 C16 119.7(2) . . ?
C12 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
N2 C18 C19 115.10(16) . . ?
N2 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 C18 122.66(19) . . ?
C20 C19 C18 118.84(19) . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 120.7(2) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C8 117.38(17) . . ?
C26 C25 H25A 108.0 . . ?
C8 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C8 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C31 117.1(2) . . ?
C27 C26 C25 123.5(2) . . ?
C31 C26 C25 119.3(2) . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C26 C31 C30 121.4(3) . . ?
C26 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C37 C32 C33 119.31(19) . . ?
C37 C32 N3 122.25(18) . . ?
C33 C32 N3 118.33(19) . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C32 C37 C36 119.7(2) . . ?
C32 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C9 C38 C39 122.86(18) . . ?
C9 C38 H38A 118.6 . . ?
C39 C38 H38A 118.6 . . ?
O1 C39 O2 123.4(2) . . ?
O1 C39 C38 125.1(2) . . ?
O2 C39 C38 111.48(18) . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 O2 C40 116.95(18) . . ?
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 C9 1.7622(19) . ?
S1 C10 1.769(2) . ?
N1 C1 1.397(2) . ?
N1 C11 1.460(2) . ?
N1 C7 1.471(2) . ?
N2 C6 1.402(3) . ?
N2 C18 1.458(3) . ?
N2 C7 1.468(2) . ?
N3 C10 1.260(2) . ?
N3 C32 1.422(2) . ?
C1 C2 1.376(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.400(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.399(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.547(3) . ?
C7 C10 1.550(2) . ?
C8 C9 1.513(3) . ?
C8 C25 1.526(3) . ?
C8 H8A 0.9800 . ?
C9 C38 1.330(3) . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.384(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.355(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.392(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.508(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.377(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.386(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.383(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.359(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.520(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.372(3) . ?
C26 C31 1.373(3) . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.348(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.377(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.382(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.361(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.367(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.384(3) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.466(3) . ?
C38 H38A 0.9300 . ?
C39 O1 1.205(3) . ?
C39 O2 1.325(3) . ?
C40 O2 1.441(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C11 N1 C1 C2 -23.3(3) . . . . ?
C7 N1 C1 C2 -165.79(19) . . . . ?
C11 N1 C1 C6 158.08(16) . . . . ?
C7 N1 C1 C6 15.57(19) . . . . ?
N1 C1 C2 C3 -177.96(18) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 N2 179.28(18) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
N1 C1 C6 C5 178.48(16) . . . . ?
C2 C1 C6 N2 180.00(17) . . . . ?
N1 C1 C6 N2 -1.2(2) . . . . ?
C18 N2 C6 C5 25.9(3) . . . . ?
C7 N2 C6 C5 166.70(19) . . . . ?
C18 N2 C6 C1 -154.42(16) . . . . ?
C7 N2 C6 C1 -13.64(19) . . . . ?
C6 N2 C7 N1 21.95(17) . . . . ?
C18 N2 C7 N1 163.10(15) . . . . ?
C6 N2 C7 C8 143.70(15) . . . . ?
C18 N2 C7 C8 -75.1(2) . . . . ?
C6 N2 C7 C10 -96.55(17) . . . . ?
C18 N2 C7 C10 44.6(2) . . . . ?
C1 N1 C7 N2 -22.76(17) . . . . ?
C11 N1 C7 N2 -165.33(16) . . . . ?
C1 N1 C7 C8 -143.93(15) . . . . ?
C11 N1 C7 C8 73.5(2) . . . . ?
C1 N1 C7 C10 96.48(18) . . . . ?
C11 N1 C7 C10 -46.1(2) . . . . ?
N2 C7 C8 C9 152.39(16) . . . . ?
N1 C7 C8 C9 -92.53(18) . . . . ?
C10 C7 C8 C9 29.5(2) . . . . ?
N2 C7 C8 C25 -76.9(2) . . . . ?
N1 C7 C8 C25 38.2(2) . . . . ?
C10 C7 C8 C25 160.29(16) . . . . ?
C25 C8 C9 C38 24.0(3) . . . . ?
C7 C8 C9 C38 152.7(2) . . . . ?
C25 C8 C9 S1 -158.87(14) . . . . ?
C7 C8 C9 S1 -30.2(2) . . . . ?
C10 S1 C9 C38 -165.79(19) . . . . ?
C10 S1 C9 C8 16.98(15) . . . . ?
C32 N3 C10 C7 178.72(17) . . . . ?
C32 N3 C10 S1 3.0(3) . . . . ?
N2 C7 C10 N3 42.3(2) . . . . ?
N1 C7 C10 N3 -70.8(2) . . . . ?
C8 C7 C10 N3 165.55(18) . . . . ?
N2 C7 C10 S1 -141.36(14) . . . . ?
N1 C7 C10 S1 105.52(16) . . . . ?
C8 C7 C10 S1 -18.12(19) . . . . ?
C9 S1 C10 N3 177.23(19) . . . . ?
C9 S1 C10 C7 1.21(15) . . . . ?
C1 N1 C11 C12 80.8(2) . . . . ?
C7 N1 C11 C12 -141.16(18) . . . . ?
N1 C11 C12 C17 5.4(3) . . . . ?
N1 C11 C12 C13 -176.05(19) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C11 C12 C13 C14 -178.0(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
C11 C12 C17 C16 178.4(2) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C6 N2 C18 C19 -98.3(2) . . . . ?
C7 N2 C18 C19 125.27(19) . . . . ?
N2 C18 C19 C24 -22.1(3) . . . . ?
N2 C18 C19 C20 161.9(2) . . . . ?
C24 C19 C20 C21 -2.1(4) . . . . ?
C18 C19 C20 C21 174.1(3) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C23 1.6(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C20 C19 C24 C23 2.4(3) . . . . ?
C18 C19 C24 C23 -173.6(2) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C9 C8 C25 C26 -75.4(2) . . . . ?
C7 C8 C25 C26 158.36(18) . . . . ?
C8 C25 C26 C27 -41.2(3) . . . . ?
C8 C25 C26 C31 142.7(2) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C27 C28 -176.7(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C27 C26 C31 C30 -0.1(4) . . . . ?
C25 C26 C31 C30 176.2(2) . . . . ?
C29 C30 C31 C26 0.8(5) . . . . ?
C10 N3 C32 C37 59.7(3) . . . . ?
C10 N3 C32 C33 -124.1(2) . . . . ?
C37 C32 C33 C34 -1.4(3) . . . . ?
N3 C32 C33 C34 -177.6(2) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C33 C32 C37 C36 1.6(3) . . . . ?
N3 C32 C37 C36 177.7(2) . . . . ?
C35 C36 C37 C32 -1.1(4) . . . . ?
C8 C9 C38 C39 174.3(2) . . . . ?
S1 C9 C38 C39 -2.5(3) . . . . ?
C9 C38 C39 O1 0.4(4) . . . . ?
C9 C38 C39 O2 -178.3(2) . . . . ?
O1 C39 O2 C40 -1.3(4) . . . . ?
C38 C39 O2 C40 177.5(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.006 0.250 305.5 96.2
2 0.500 -0.006 0.750 305.5 96.1
3 1.000 0.506 0.250 305.5 96.2
4 1.000 0.494 0.750 305.5 96.1
