#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:39:49 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038776.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_4038776
loop_
_publ_author_name
'Sun, Quan-Shun'
'Sun, Jing'
'Pan, Liu-Na'
'Yan, Chao-Guo'
_publ_section_title
;
 Selective Construction of Diverse Polycyclic Spirooxindoles via a
 Three-Component Reaction of Cyclic Mercapto-Substituted β-Enamino
 Esters, Isatins, and Cyclic 1,3-Diketones.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12117
_journal_page_last               12127
_journal_paper_doi               10.1021/acs.joc.0c01290
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C32 H26 N2 O4 S'
_chemical_formula_sum            'C32 H26 N2 O4 S'
_chemical_formula_weight         534.61
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.679(2)
_cell_angle_beta                 97.410(2)
_cell_angle_gamma                106.252(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9799(6)
_cell_length_b                   10.3963(7)
_cell_length_c                   15.1711(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.29
_cell_volume                     1331.00(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18563
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0555
_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)+(0.0832P)²+0.6380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4118
_reflns_number_total             5161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01290_si_002.cif
_cod_data_source_block           1g
_cod_depositor_comments
'Adding full bibliography for 4038776--4038786.cif.'
_cod_database_code               4038776
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.968
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
C1 C 0.8639(3) 0.6800(2) 0.49501(17) 0.0519(5) Uani 1 1 d . . . . .
C2 C 0.9431(3) 0.8100(3) 0.5397(2) 0.0683(7) Uani 1 1 d . . . . .
H2 H 0.9670 0.8815 0.5072 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9867(3) 0.8339(3) 0.6318(2) 0.0718(8) Uani 1 1 d . . . . .
H3 H 1.0387 0.9217 0.6615 0.086 Uiso 1 1 calc R U . . .
C4 C 0.9537(3) 0.7292(3) 0.67972(19) 0.0647(7) Uani 1 1 d . . . . .
H4 H 0.9843 0.7461 0.7419 0.078 Uiso 1 1 calc R U . . .
C5 C 0.8759(3) 0.5990(3) 0.63724(17) 0.0590(6) Uani 1 1 d . . . . .
H5 H 0.8547 0.5282 0.6705 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8292(2) 0.5738(2) 0.54445(16) 0.0484(5) Uani 1 1 d . . . . .
C7 C 0.6318(2) 0.5105(2) 0.37003(15) 0.0444(5) Uani 1 1 d . . . . .
H7 H 0.5615 0.5504 0.4004 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6600(2) 0.3995(2) 0.42012(14) 0.0428(5) Uani 1 1 d . . . . .
C9 C 0.5868(2) 0.2634(2) 0.38597(14) 0.0435(5) Uani 1 1 d . . . . .
C10 C 0.6366(3) 0.1612(2) 0.43093(16) 0.0494(5) Uani 1 1 d . . . . .
C11 C 0.6503(4) -0.0650(3) 0.4114(2) 0.0750(8) Uani 1 1 d . . . . .
H11A H 0.6901 -0.0378 0.4747 0.113 Uiso 1 1 calc R U . . .
H11B H 0.7284 -0.0903 0.3817 0.113 Uiso 1 1 calc R U . . .
H11C H 0.5568 -0.1411 0.4023 0.113 Uiso 1 1 calc R U . . .
C12 C 0.3183(3) 0.2649(3) 0.18020(16) 0.0548(6) Uani 1 1 d . . . . .
C13 C 0.2532(3) 0.1200(2) 0.19216(17) 0.0547(6) Uani 1 1 d . . . . .
C14 C 0.1274(3) 0.0204(3) 0.1418(2) 0.0750(8) Uani 1 1 d . . . . .
H14 H 0.0742 0.0353 0.0890 0.090 Uiso 1 1 calc R U . . .
C15 C 0.0811(4) -0.1039(3) 0.1721(3) 0.0872(10) Uani 1 1 d . . . . .
H15 H -0.0023 -0.1742 0.1384 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1579(3) -0.1230(3) 0.2510(2) 0.0795(9) Uani 1 1 d . . . . .
H16 H 0.1239 -0.2059 0.2709 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2857(3) -0.0215(2) 0.3021(2) 0.0612(6) Uani 1 1 d . . . . .
H17 H 0.3357 -0.0352 0.3563 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3368(3) 0.1002(2) 0.27072(15) 0.0477(5) Uani 1 1 d . . . . .
C19 C 0.4655(2) 0.2312(2) 0.30747(14) 0.0417(5) Uani 1 1 d . . . . .
C20 C 0.4463(2) 0.3258(2) 0.25596(14) 0.0450(5) Uani 1 1 d . . . . .
C21 C 0.5579(2) 0.4672(2) 0.26964(15) 0.0449(5) Uani 1 1 d . . . . .
C22 C 0.6702(3) 0.4779(2) 0.20278(15) 0.0473(5) Uani 1 1 d . . . . .
C23 C 0.7850(3) 0.4167(3) 0.19282(18) 0.0627(6) Uani 1 1 d . . . . .
H23 H 0.8059 0.3589 0.2319 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8697(4) 0.4431(3) 0.1228(2) 0.0800(9) Uani 1 1 d . . . . .
H24 H 0.9510 0.4057 0.1162 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8330(4) 0.5247(3) 0.0633(2) 0.0807(9) Uani 1 1 d . . . . .
H25 H 0.8885 0.5392 0.0159 0.097 Uiso 1 1 calc R U . . .
C26 C 0.7167(4) 0.5854(3) 0.07220(18) 0.0661(7) Uani 1 1 d . . . . .
H26 H 0.6927 0.6402 0.0317 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6373(3) 0.5620(2) 0.14305(15) 0.0507(5) Uani 1 1 d . . . . .
C28 C 0.4708(3) 0.5710(2) 0.24314(16) 0.0506(5) Uani 1 1 d . . . . .
C29 C 0.4510(4) 0.7036(3) 0.1200(2) 0.0833(7) Uani 1 1 d D U . . .
H29A H 0.3383 0.6698 0.1183 0.100 Uiso 0.522(4) 1 calc R U P A 1
H29B H 0.4679 0.6875 0.0583 0.100 Uiso 0.522(4) 1 calc R U P A 1
H29C H 0.3524 0.7066 0.1386 0.100 Uiso 0.478(4) 1 calc R U P A 2
H29D H 0.4331 0.6747 0.0554 0.100 Uiso 0.478(4) 1 calc R U P A 2
C30 C 0.4948(7) 0.8545(4) 0.1461(4) 0.0852(8) Uani 0.522(4) 1 d D U P A 1
H30A H 0.4993 0.8791 0.2102 0.102 Uiso 0.522(4) 1 calc R U P A 1
H30B H 0.4190 0.8905 0.1139 0.102 Uiso 0.522(4) 1 calc R U P A 1
C31 C 0.6561(7) 0.9087(5) 0.1201(5) 0.0887(9) Uani 0.522(4) 1 d D U P A 1
H31A H 0.7305 0.8714 0.1524 0.106 Uiso 0.522(4) 1 calc R U P A 1
H31B H 0.6504 0.8818 0.0561 0.106 Uiso 0.522(4) 1 calc R U P A 1
C32 C 0.7104(9) 1.0625(5) 0.1436(6) 0.0947(13) Uani 0.522(4) 1 d D U P A 1
H32A H 0.6226 1.0966 0.1300 0.142 Uiso 0.522(4) 1 calc R U P A 1
H32B H 0.7899 1.0994 0.1091 0.142 Uiso 0.522(4) 1 calc R U P A 1
H32C H 0.7530 1.0885 0.2067 0.142 Uiso 0.522(4) 1 calc R U P A 1
C30' C 0.5808(9) 0.8449(5) 0.1487(5) 0.0862(8) Uani 0.478(4) 1 d D U P A 2
H30C H 0.5803 0.8810 0.2105 0.103 Uiso 0.478(4) 1 calc R U P A 2
H30D H 0.6837 0.8339 0.1450 0.103 Uiso 0.478(4) 1 calc R U P A 2
C31' C 0.5493(9) 0.9436(5) 0.0870(5) 0.0890(10) Uani 0.478(4) 1 d D U P A 2
H31C H 0.5515 0.9056 0.0258 0.107 Uiso 0.478(4) 1 calc R U P A 2
H31D H 0.4435 0.9485 0.0890 0.107 Uiso 0.478(4) 1 calc R U P A 2
C32' C 0.6598(10) 1.0862(6) 0.1069(6) 0.0971(14) Uani 0.478(4) 1 d D U P A 2
H32D H 0.6769 1.1190 0.1703 0.146 Uiso 0.478(4) 1 calc R U P A 2
H32E H 0.6145 1.1438 0.0743 0.146 Uiso 0.478(4) 1 calc R U P A 2
H32F H 0.7584 1.0867 0.0886 0.146 Uiso 0.478(4) 1 calc R U P A 2
N1 N 0.7519(2) 0.44061(18) 0.50126(13) 0.0537(5) Uani 1 1 d . . . . .
H1 H 0.7649 0.3774 0.5304 0.064 Uiso 1 1 calc R U . . .
N2 N 0.5191(2) 0.61506(19) 0.16789(13) 0.0523(5) Uani 1 1 d . . . . .
O1 O 0.6998(2) 0.17845(17) 0.50872(12) 0.0671(5) Uani 1 1 d . . . . .
O2 O 0.6134(2) 0.04637(16) 0.37449(12) 0.0589(4) Uani 1 1 d . . . . .
O3 O 0.2699(3) 0.3195(2) 0.12050(13) 0.0795(6) Uani 1 1 d . . . . .
O4 O 0.3791(2) 0.60837(18) 0.28440(13) 0.0649(5) Uani 1 1 d . . . . .
S1 S 0.81744(7) 0.64374(6) 0.37752(4) 0.0593(2) 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
C2 C1 C6 119.2(2) . . ?
C2 C1 S1 121.7(2) . . ?
C6 C1 S1 118.96(18) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 N1 119.4(2) . . ?
C1 C6 N1 120.7(2) . . ?
C8 C7 C21 116.42(17) . . ?
C8 C7 S1 109.53(14) . . ?
C21 C7 S1 107.52(14) . . ?
C8 C7 H7 107.7 . . ?
C21 C7 H7 107.7 . . ?
S1 C7 H7 107.7 . . ?
N1 C8 C9 122.26(18) . . ?
N1 C8 C7 116.11(18) . . ?
C9 C8 C7 121.50(19) . . ?
C8 C9 C19 117.49(18) . . ?
C8 C9 C10 118.58(19) . . ?
C19 C9 C10 123.93(18) . . ?
O1 C10 O2 122.4(2) . . ?
O1 C10 C9 125.4(2) . . ?
O2 C10 C9 112.09(19) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C20 128.1(2) . . ?
O3 C12 C13 126.5(2) . . ?
C20 C12 C13 105.45(19) . . ?
C14 C13 C18 122.4(2) . . ?
C14 C13 C12 129.1(2) . . ?
C18 C13 C12 108.3(2) . . ?
C13 C14 C15 118.0(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C13 119.0(2) . . ?
C17 C18 C19 133.5(2) . . ?
C13 C18 C19 107.33(19) . . ?
C20 C19 C9 122.09(19) . . ?
C20 C19 C18 108.21(18) . . ?
C9 C19 C18 129.60(18) . . ?
C19 C20 C12 110.43(19) . . ?
C19 C20 C21 123.29(19) . . ?
C12 C20 C21 125.75(19) . . ?
C20 C21 C22 110.42(18) . . ?
C20 C21 C7 109.09(16) . . ?
C22 C21 C7 116.82(17) . . ?
C20 C21 C28 111.36(17) . . ?
C22 C21 C28 101.21(17) . . ?
C7 C21 C28 107.68(18) . . ?
C23 C22 C27 120.5(2) . . ?
C23 C22 C21 130.7(2) . . ?
C27 C22 C21 108.75(19) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C26 C27 C22 121.6(2) . . ?
C26 C27 N2 128.3(2) . . ?
C22 C27 N2 110.14(19) . . ?
O4 C28 N2 126.2(2) . . ?
O4 C28 C21 125.7(2) . . ?
N2 C28 C21 108.05(19) . . ?
N2 C29 C30 124.9(3) . . ?
N2 C29 C30' 102.5(3) . . ?
N2 C29 H29A 106.1 . . ?
C30 C29 H29A 106.1 . . ?
N2 C29 H29B 106.1 . . ?
C30 C29 H29B 106.1 . . ?
H29A C29 H29B 106.3 . . ?
N2 C29 H29C 111.3 . . ?
C30' C29 H29C 111.3 . . ?
N2 C29 H29D 111.3 . . ?
C30' C29 H29D 111.3 . . ?
H29C C29 H29D 109.2 . . ?
C29 C30 C31 105.1(4) . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C32 C31 C30 108.9(5) . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31' C30' C29 109.9(4) . . ?
C31' C30' H30C 109.7 . . ?
C29 C30' H30C 109.7 . . ?
C31' C30' H30D 109.7 . . ?
C29 C30' H30D 109.7 . . ?
H30C C30' H30D 108.2 . . ?
C32' C31' C30' 117.1(5) . . ?
C32' C31' H31C 108.0 . . ?
C30' C31' H31C 108.0 . . ?
C32' C31' H31D 108.0 . . ?
C30' C31' H31D 108.0 . . ?
H31C C31' H31D 107.3 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C8 N1 C6 128.09(19) . . ?
C8 N1 H1 116.0 . . ?
C6 N1 H1 116.0 . . ?
C28 N2 C27 111.44(18) . . ?
C28 N2 C29 122.7(2) . . ?
C27 N2 C29 125.8(2) . . ?
C10 O2 C11 117.6(2) . . ?
C1 S1 C7 97.23(10) . . ?
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
C1 C2 1.384(3) . ?
C1 C6 1.393(3) . ?
C1 S1 1.748(3) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.401(3) . ?
C7 C8 1.514(3) . ?
C7 C21 1.541(3) . ?
C7 S1 1.825(2) . ?
C7 H7 0.9800 . ?
C8 N1 1.340(3) . ?
C8 C9 1.386(3) . ?
C9 C19 1.444(3) . ?
C9 C10 1.466(3) . ?
C10 O1 1.212(3) . ?
C10 O2 1.334(3) . ?
C11 O2 1.443(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O3 1.220(3) . ?
C12 C20 1.458(3) . ?
C12 C13 1.498(3) . ?
C13 C14 1.367(4) . ?
C13 C18 1.392(3) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.509(3) . ?
C19 C20 1.359(3) . ?
C20 C21 1.503(3) . ?
C21 C22 1.512(3) . ?
C21 C28 1.559(3) . ?
C22 C23 1.369(3) . ?
C22 C27 1.390(3) . ?
C23 C24 1.393(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(3) . ?
C26 H26 0.9300 . ?
C27 N2 1.398(3) . ?
C28 O4 1.215(3) . ?
C28 N2 1.356(3) . ?
C29 N2 1.451(3) . ?
C29 C30 1.498(4) . ?
C29 C30' 1.571(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 C31 1.520(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.519(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30' C31' 1.525(4) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C32' 1.506(5) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
N1 H1 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 1.96 2.652(2) 136.6 .
