#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:39:49 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038786.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_4038786
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         'C35 H25 F N2 O6 S'
_chemical_formula_sum            'C35 H25 F N2 O6 S'
_chemical_formula_weight         620.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1594(9)
_cell_length_b                   13.7549(8)
_cell_length_c                   14.4974(8)
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.44
_cell_volume                     3022.9(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27441
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
; 
 Flack x determined using 1391 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0450
_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)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                3864
_reflns_number_total             5735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01290_si_002.cif
_cod_data_source_block           4l
_cod_depositor_comments
'Adding full bibliography for 4038776--4038786.cif.'
_cod_database_code               4038786
_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   0.971
loop_
_space_group_symop_operation_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'
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 0.9348(2) 0.6006(3) 0.7552(2) 0.0438(9) Uani 1 1 d . . . . .
C2 C 0.8902(3) 0.5816(3) 0.8381(3) 0.0580(11) Uani 1 1 d . . . . .
H2 H 0.9005 0.5238 0.8696 0.070 Uiso 1 1 calc R U . . .
C3 C 0.8315(3) 0.6480(4) 0.8726(3) 0.0735(14) Uani 1 1 d . . . . .
H3 H 0.8021 0.6347 0.9275 0.088 Uiso 1 1 calc R U . . .
C4 C 0.8153(3) 0.7339(4) 0.8272(4) 0.0821(15) Uani 1 1 d . . . . .
H4 H 0.7763 0.7789 0.8522 0.099 Uiso 1 1 calc R U . . .
C5 C 0.8568(3) 0.7531(3) 0.7453(3) 0.0658(12) Uani 1 1 d . . . . .
H5 H 0.8442 0.8103 0.7136 0.079 Uiso 1 1 calc R U . . .
C6 C 0.9180(2) 0.6872(3) 0.7088(3) 0.0483(10) Uani 1 1 d . . . . .
C7 C 0.9905(2) 0.5929(2) 0.5631(2) 0.0358(8) Uani 1 1 d . . . . .
H7 H 1.0318 0.5997 0.5115 0.043 Uiso 1 1 calc R U . . .
C8 C 1.0401(2) 0.5377(3) 0.6379(2) 0.0407(9) Uani 1 1 d . . . . .
C9 C 1.1318(2) 0.5788(3) 0.6591(3) 0.0529(10) Uani 1 1 d . . . . .
H9A H 1.1258 0.6463 0.6773 0.063 Uiso 1 1 calc R U . . .
H9B H 1.1564 0.5436 0.7111 0.063 Uiso 1 1 calc R U . . .
C10 C 1.1954(3) 0.5728(3) 0.5797(3) 0.0577(11) Uani 1 1 d . . . . .
C11 C 1.3394(3) 0.5297(5) 0.5350(4) 0.124(2) Uani 1 1 d . . . . .
H11A H 1.3156 0.4975 0.4819 0.186 Uiso 1 1 calc R U . . .
H11B H 1.3883 0.4929 0.5587 0.186 Uiso 1 1 calc R U . . .
H11C H 1.3592 0.5936 0.5180 0.186 Uiso 1 1 calc R U . . .
C12 C 0.6740(3) 0.5815(3) 0.3112(3) 0.0627(11) Uani 1 1 d . . . . .
H12 H 0.7159 0.5343 0.3248 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5955(3) 0.5547(4) 0.2716(3) 0.0831(15) Uani 1 1 d . . . . .
H13 H 0.5846 0.4897 0.2585 0.100 Uiso 1 1 calc R U . . .
C14 C 0.5330(4) 0.6237(5) 0.2511(4) 0.0961(17) Uani 1 1 d . . . . .
H14 H 0.4798 0.6054 0.2242 0.115 Uiso 1 1 calc R U . . .
C15 C 0.5491(4) 0.7191(5) 0.2705(4) 0.101(2) Uani 1 1 d . . . . .
H15 H 0.5071 0.7661 0.2566 0.122 Uiso 1 1 calc R U . . .
C16 C 0.6279(3) 0.7456(4) 0.3107(3) 0.0794(14) Uani 1 1 d . . . . .
H16 H 0.6382 0.8107 0.3242 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6914(3) 0.6779(3) 0.3311(3) 0.0522(10) Uani 1 1 d . . . . .
C18 C 0.7770(3) 0.7098(3) 0.3736(3) 0.0549(10) Uani 1 1 d . . . . .
H18A H 0.8205 0.7180 0.3251 0.066 Uiso 1 1 calc R U . . .
H18B H 0.7685 0.7725 0.4029 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7694(2) 0.6168(2) 0.5249(2) 0.0398(8) Uani 1 1 d . . . . .
C20 C 0.6880(2) 0.6463(3) 0.5562(3) 0.0518(10) Uani 1 1 d . . . . .
H20 H 0.6542 0.6910 0.5236 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6586(3) 0.6066(3) 0.6385(3) 0.0547(11) Uani 1 1 d . . . . .
H21 H 0.6047 0.6260 0.6630 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7080(3) 0.5399(3) 0.6830(3) 0.0499(10) Uani 1 1 d . . . . .
C23 C 0.7894(3) 0.5090(2) 0.6527(2) 0.0419(9) Uani 1 1 d . . . . .
H23 H 0.8213 0.4621 0.6846 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8213(2) 0.5506(2) 0.5736(2) 0.0349(8) Uani 1 1 d . . . . .
C25 C 0.9083(2) 0.5384(2) 0.5234(2) 0.0330(8) Uani 1 1 d . . . . .
C26 C 0.8889(2) 0.5929(2) 0.4317(2) 0.0367(8) Uani 1 1 d . . . . .
C27 C 0.8823(3) 0.3788(3) 0.4435(3) 0.0487(10) Uani 1 1 d . . . . .
C28 C 0.9344(2) 0.4339(2) 0.5080(2) 0.0389(9) Uani 1 1 d . . . . .
C29 C 1.0045(3) 0.3930(3) 0.5494(3) 0.0425(8) Uani 1 1 d . . . . .
C30 C 1.0279(3) 0.2925(3) 0.5315(3) 0.0503(10) Uani 1 1 d . . . . .
C31 C 1.1013(3) 0.2468(3) 0.5710(3) 0.0699(13) Uani 1 1 d . . . . .
H31 H 1.1364 0.2790 0.6138 0.084 Uiso 1 1 calc R U . . .
C32 C 1.1202(4) 0.1515(4) 0.5441(4) 0.0919(18) Uani 1 1 d . . . . .
H32 H 1.1690 0.1199 0.5689 0.110 Uiso 1 1 calc R U . . .
C33 C 1.0679(5) 0.1042(4) 0.4821(5) 0.102(2) Uani 1 1 d . . . . .
H33 H 1.0813 0.0405 0.4660 0.123 Uiso 1 1 calc R U . . .
C34 C 0.9960(4) 0.1485(3) 0.4428(4) 0.0851(16) Uani 1 1 d . . . . .
H34 H 0.9614 0.1156 0.3999 0.102 Uiso 1 1 calc R U . . .
C35 C 0.9759(3) 0.2426(3) 0.4681(3) 0.0597(12) Uani 1 1 d . . . . .
F1 F 0.67594(15) 0.49903(17) 0.76252(16) 0.0771(7) Uani 1 1 d . . . . .
N1 N 0.98776(19) 0.5273(2) 0.71901(19) 0.0480(8) Uani 1 1 d . . . . .
H1 H 0.9890 0.4723 0.7473 0.058 Uiso 1 1 calc R U . . .
N2 N 0.81165(18) 0.6414(2) 0.4420(2) 0.0411(7) Uani 1 1 d . . . . .
O1 O 1.18114(18) 0.5993(3) 0.5028(2) 0.0823(10) Uani 1 1 d . . . . .
O2 O 1.2719(2) 0.5376(3) 0.6053(2) 0.0903(10) Uani 1 1 d . . . . .
O3 O 0.93776(16) 0.59698(17) 0.36547(17) 0.0483(6) Uani 1 1 d . . . . .
O4 O 0.9048(2) 0.28448(18) 0.4264(2) 0.0645(8) Uani 1 1 d . . . . .
O5 O 0.81902(19) 0.4110(2) 0.4025(2) 0.0648(8) Uani 1 1 d . . . . .
O6 O 1.06019(15) 0.43926(16) 0.60745(18) 0.0479(6) Uani 1 1 d . . . . .
S1 S 0.96705(6) 0.71462(6) 0.60165(8) 0.0499(3) 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'
F F 0.0171 0.0103 '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
C6 C1 N1 122.9(3) . . ?
C6 C1 C2 119.0(4) . . ?
N1 C1 C2 117.8(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 S1 122.1(3) . . ?
C5 C6 S1 118.3(3) . . ?
C8 C7 C25 114.6(3) . . ?
C8 C7 S1 109.9(2) . . ?
C25 C7 S1 113.8(2) . . ?
C8 C7 H7 105.9 . . ?
C25 C7 H7 105.9 . . ?
S1 C7 H7 105.9 . . ?
N1 C8 O6 105.8(3) . . ?
N1 C8 C7 111.3(3) . . ?
O6 C8 C7 110.6(2) . . ?
N1 C8 C9 112.1(3) . . ?
O6 C8 C9 102.3(3) . . ?
C7 C8 C9 114.1(3) . . ?
C10 C9 C8 114.1(3) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 O2 122.5(4) . . ?
O1 C10 C9 125.7(4) . . ?
O2 C10 C9 111.7(4) . . ?
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 . . ?
C13 C12 C17 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C17 C12 H12 119.6 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C12 118.1(4) . . ?
C16 C17 C18 119.8(4) . . ?
C12 C17 C18 122.1(3) . . ?
N2 C18 C17 113.6(3) . . ?
N2 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 122.0(3) . . ?
C20 C19 N2 128.4(3) . . ?
C24 C19 N2 109.5(3) . . ?
C19 C20 C21 117.2(4) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 F1 119.0(4) . . ?
C21 C22 C23 123.7(4) . . ?
F1 C22 C23 117.3(4) . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 C25 131.5(3) . . ?
C19 C24 C25 108.6(3) . . ?
C28 C25 C24 113.9(3) . . ?
C28 C25 C26 112.5(3) . . ?
C24 C25 C26 101.1(3) . . ?
C28 C25 C7 107.6(3) . . ?
C24 C25 C7 117.6(3) . . ?
C26 C25 C7 103.5(3) . . ?
O3 C26 N2 126.3(3) . . ?
O3 C26 C25 125.7(3) . . ?
N2 C26 C25 107.8(3) . . ?
O5 C27 O4 117.1(4) . . ?
O5 C27 C28 124.0(3) . . ?
O4 C27 C28 118.8(4) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 C25 122.8(3) . . ?
C27 C28 C25 117.0(3) . . ?
C28 C29 O6 125.0(3) . . ?
C28 C29 C30 120.9(4) . . ?
O6 C29 C30 114.1(3) . . ?
C35 C30 C31 119.9(4) . . ?
C35 C30 C29 116.7(4) . . ?
C31 C30 C29 123.3(4) . . ?
C32 C31 C30 118.1(5) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
O4 C35 C34 117.0(5) . . ?
O4 C35 C30 122.1(4) . . ?
C34 C35 C30 120.9(5) . . ?
C1 N1 C8 124.0(3) . . ?
C1 N1 H1 118.0 . . ?
C8 N1 H1 118.0 . . ?
C26 N2 C19 111.7(3) . . ?
C26 N2 C18 123.4(3) . . ?
C19 N2 C18 124.9(3) . . ?
C10 O2 C11 117.0(4) . . ?
C35 O4 C27 121.2(3) . . ?
C29 O6 C8 119.7(2) . . ?
C6 S1 C7 99.10(16) . . ?
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 C6 1.392(5) . ?
C1 N1 1.392(4) . ?
C1 C2 1.403(5) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 S1 1.763(4) . ?
C7 C8 1.522(5) . ?
C7 C25 1.565(5) . ?
C7 S1 1.800(3) . ?
C7 H7 0.9800 . ?
C8 N1 1.426(4) . ?
C8 O6 1.457(4) . ?
C8 C9 1.532(5) . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.192(5) . ?
C10 O2 1.311(5) . ?
C11 O2 1.449(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.371(6) . ?
C12 C17 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.502(5) . ?
C18 N2 1.464(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.376(5) . ?
C19 C24 1.395(5) . ?
C19 N2 1.402(4) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(5) . ?
C21 H21 0.9300 . ?
C22 F1 1.371(4) . ?
C22 C23 1.378(5) . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.515(5) . ?
C25 C28 1.507(4) . ?
C25 C26 1.555(5) . ?
C26 O3 1.214(4) . ?
C26 N2 1.356(4) . ?
C27 O5 1.213(4) . ?
C27 O4 1.364(4) . ?
C27 C28 1.440(5) . ?
C28 C29 1.343(5) . ?
C29 O6 1.352(4) . ?
C29 C30 1.449(5) . ?
C30 C35 1.392(6) . ?
C30 C31 1.401(5) . ?
C31 C32 1.397(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C35 O4 1.363(5) . ?
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 O3 0.86 2.25 2.950(4) 138.1 2_765
