#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:34:37 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158143.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_7158143
loop_
_publ_author_name
'Zhan, Shao-Cong'
'Fang, Ren-Jie'
'Sun, Jing'
'Yan, Chao-Guo'
_publ_section_title
;
 Diastereoselective synthesis of spiro[carbazole-3,5'-pyrimidines] and
 spiro[carbazole-3,1'-cyclohexanes] via four-component reaction.
;
_journal_issue                   28
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6322
_journal_page_last               6327
_journal_paper_doi               10.1039/d1ob01113h
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C33 H30 Cl N3 O5'
_chemical_formula_sum            'C33 H30 Cl N3 O5'
_chemical_formula_weight         584.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-20 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7464(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6348(3)
_cell_length_b                   17.8206(7)
_cell_length_c                   18.8901(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.29
_cell_volume                     2896.8(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27001
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.042
_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     383
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0487
_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)+(0.0553P)²+1.1801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3986
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01113h2.cif
_cod_data_source_block           1e
_cod_depositor_comments
'Adding full bibliography for 7158139--7158148.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7158143
_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   0.955
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.7097(2) 0.55054(11) 0.52970(10) 0.0395(5) Uani 1 1 d . . . . .
C2 C 0.6225(3) 0.51633(13) 0.57941(12) 0.0498(5) Uani 1 1 d . . . . .
H2 H 0.6034 0.4650 0.5781 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5658(3) 0.56107(14) 0.63054(13) 0.0584(6) Uani 1 1 d . . . . .
H3 H 0.5087 0.5394 0.6648 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5919(3) 0.63843(14) 0.63225(12) 0.0552(6) Uani 1 1 d . . . . .
H4 H 0.5552 0.6671 0.6684 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6714(2) 0.67266(12) 0.58092(11) 0.0458(5) Uani 1 1 d . . . . .
H5 H 0.6856 0.7244 0.5814 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7304(2) 0.62883(11) 0.52819(10) 0.0370(5) Uani 1 1 d . . . . .
C7 C 0.8165(2) 0.64448(10) 0.46808(10) 0.0359(4) Uani 1 1 d . . . . .
C8 C 0.8484(2) 0.57773(11) 0.43790(10) 0.0370(4) Uani 1 1 d . . . . .
C9 C 0.9413(2) 0.56658(10) 0.37530(10) 0.0362(4) Uani 1 1 d . . . . .
H9 H 1.0447 0.5479 0.3919 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8601(2) 0.50847(11) 0.32641(11) 0.0412(5) Uani 1 1 d . . . . .
C11 C 0.8314(3) 0.37593(12) 0.31186(14) 0.0545(6) Uani 1 1 d . . . . .
H11A H 0.8392 0.3800 0.2611 0.065 Uiso 1 1 calc R U . . .
H11B H 0.7224 0.3733 0.3206 0.065 Uiso 1 1 calc R U . . .
C12 C 0.9155(4) 0.30774(13) 0.34067(15) 0.0742(8) Uani 1 1 d . . . . .
H12A H 1.0220 0.3099 0.3297 0.111 Uiso 1 1 calc R U . . .
H12B H 0.8673 0.2637 0.3196 0.111 Uiso 1 1 calc R U . . .
H12C H 0.9113 0.3059 0.3913 0.111 Uiso 1 1 calc R U . . .
C13 C 0.8579(2) 0.71981(10) 0.44041(10) 0.0362(4) Uani 1 1 d . . . . .
H13 H 0.9032 0.7487 0.4812 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7183(2) 0.76396(11) 0.40887(11) 0.0394(5) Uani 1 1 d . U . . .
C15 C 0.7098(3) 0.84059(12) 0.42205(12) 0.0487(5) Uani 1 1 d . U . . .
H15 H 0.7877 0.8629 0.4519 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5897(3) 0.88483(14) 0.39238(14) 0.0604(6) Uani 1 1 d . U . . .
C17 C 0.5849(4) 0.96777(16) 0.4064(2) 0.1015(11) Uani 1 1 d . . . . .
H17A H 0.6560 0.9797 0.4466 0.152 Uiso 1 1 calc R U . . .
H17B H 0.4816 0.9820 0.4161 0.152 Uiso 1 1 calc R U . . .
H17C H 0.6142 0.9945 0.3655 0.152 Uiso 1 1 calc R U . . .
C18 C 0.4759(3) 0.85042(16) 0.34847(15) 0.0673(7) Uani 1 1 d . U . . .
H18 H 0.3954 0.8792 0.3269 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4788(3) 0.77433(15) 0.33575(14) 0.0614(6) Uani 1 1 d . U . . .
H19 H 0.3995 0.7521 0.3066 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5994(2) 0.73083(13) 0.36623(12) 0.0491(5) Uani 1 1 d . U . . .
H20 H 0.6005 0.6794 0.3580 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9920(2) 0.78115(11) 0.34299(11) 0.0388(5) Uani 1 1 d . . . . .
C22 C 1.0323(3) 0.91707(13) 0.34258(16) 0.0689(7) Uani 1 1 d . . . . .
H22A H 1.1076 0.9268 0.3090 0.103 Uiso 1 1 calc R U . . .
H22B H 1.0399 0.9550 0.3788 0.103 Uiso 1 1 calc R U . . .
H22C H 0.9299 0.9178 0.3186 0.103 Uiso 1 1 calc R U . . .
C23 C 1.1626(3) 0.83978(13) 0.43655(13) 0.0506(6) Uani 1 1 d . . . . .
C24 C 1.3375(3) 0.76534(16) 0.51587(14) 0.0669(7) Uani 1 1 d . . . . .
H24A H 1.3609 0.7139 0.5274 0.100 Uiso 1 1 calc R U . . .
H24B H 1.3103 0.7912 0.5576 0.100 Uiso 1 1 calc R U . . .
H24C H 1.4269 0.7888 0.4984 0.100 Uiso 1 1 calc R U . . .
C25 C 1.1399(2) 0.70213(11) 0.43682(10) 0.0381(5) Uani 1 1 d . . . . .
C26 C 0.9922(2) 0.70965(10) 0.38733(10) 0.0346(4) Uani 1 1 d . . . . .
C27 C 0.9588(2) 0.64170(10) 0.33617(10) 0.0361(4) Uani 1 1 d . . . . .
H27 H 0.8571 0.6517 0.3110 0.043 Uiso 1 1 calc R U . . .
C28 C 1.0721(2) 0.63435(10) 0.27877(10) 0.0379(5) Uani 1 1 d . . . . .
C29 C 1.0219(3) 0.64440(12) 0.20765(11) 0.0465(5) Uani 1 1 d . . . . .
H29 H 0.9183 0.6563 0.1954 0.056 Uiso 1 1 calc R U . . .
C30 C 1.1222(3) 0.63718(12) 0.15470(11) 0.0525(6) Uani 1 1 d . . . . .
H30 H 1.0858 0.6440 0.1074 0.063 Uiso 1 1 calc R U . . .
C31 C 1.2756(3) 0.61999(11) 0.17211(11) 0.0488(6) Uani 1 1 d . . . . .
C32 C 1.3282(3) 0.60769(14) 0.24095(13) 0.0610(6) Uani 1 1 d . . . . .
H32 H 1.4315 0.5946 0.2526 0.073 Uiso 1 1 calc R U . . .
C33 C 1.2265(3) 0.61488(14) 0.29373(12) 0.0564(6) Uani 1 1 d . . . . .
H33 H 1.2633 0.6063 0.3407 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 1.40510(9) 0.61406(4) 0.10592(4) 0.0754(2) Uani 1 1 d . . . . .
N1 N 0.7844(2) 0.52026(9) 0.47472(8) 0.0417(4) Uani 1 1 d . . . . .
H1 H 0.7901 0.4733 0.4650 0.050 Uiso 1 1 calc R U . . .
N2 N 1.0624(2) 0.84284(9) 0.37528(10) 0.0467(4) Uani 1 1 d . . . . .
N3 N 1.2066(2) 0.76862(10) 0.46105(9) 0.0455(4) Uani 1 1 d . . . . .
O1 O 0.7660(2) 0.52072(9) 0.27771(9) 0.0628(5) Uani 1 1 d . . . . .
O2 O 0.90505(17) 0.44015(8) 0.34855(8) 0.0492(4) Uani 1 1 d . . . . .
O3 O 0.92285(18) 0.78613(8) 0.28499(8) 0.0494(4) Uani 1 1 d . . . . .
O4 O 1.2138(2) 0.89554(9) 0.46565(11) 0.0746(5) Uani 1 1 d . . . . .
O5 O 1.19028(17) 0.64244(8) 0.45900(8) 0.0493(4) 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 130.56(19) . . ?
N1 C1 C6 107.76(17) . . ?
C2 C1 C6 121.65(19) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.08(19) . . ?
C5 C6 C7 134.42(19) . . ?
C1 C6 C7 106.49(17) . . ?
C8 C7 C6 107.36(17) . . ?
C8 C7 C13 125.27(17) . . ?
C6 C7 C13 127.31(17) . . ?
C7 C8 N1 109.60(17) . . ?
C7 C8 C9 126.10(17) . . ?
N1 C8 C9 124.29(17) . . ?
C8 C9 C10 108.69(16) . . ?
C8 C9 C27 110.10(15) . . ?
C10 C9 C27 111.03(16) . . ?
C8 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C27 C9 H9 109.0 . . ?
O1 C10 O2 124.68(19) . . ?
O1 C10 C9 126.35(19) . . ?
O2 C10 C9 108.89(17) . . ?
O2 C11 C12 106.58(19) . . ?
O2 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C14 113.37(16) . . ?
C7 C13 C26 108.88(15) . . ?
C14 C13 C26 113.85(15) . . ?
C7 C13 H13 106.8 . . ?
C14 C13 H13 106.8 . . ?
C26 C13 H13 106.8 . . ?
C20 C14 C15 118.39(19) . . ?
C20 C14 C13 122.26(18) . . ?
C15 C14 C13 119.33(18) . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C18 C16 C15 117.6(2) . . ?
C18 C16 C17 121.1(2) . . ?
C15 C16 C17 121.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.4(2) . . ?
C16 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C14 C20 C19 120.0(2) . . ?
C14 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 N2 120.77(18) . . ?
O3 C21 C26 122.54(18) . . ?
N2 C21 C26 116.39(17) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 N2 122.0(2) . . ?
O4 C23 N3 121.4(2) . . ?
N2 C23 N3 116.58(19) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N3 120.80(18) . . ?
O5 C25 C26 123.23(18) . . ?
N3 C25 C26 115.69(17) . . ?
C25 C26 C21 111.90(16) . . ?
C25 C26 C27 114.45(15) . . ?
C21 C26 C27 108.44(15) . . ?
C25 C26 C13 103.77(15) . . ?
C21 C26 C13 106.33(15) . . ?
C27 C26 C13 111.62(15) . . ?
C28 C27 C9 111.12(15) . . ?
C28 C27 C26 114.23(15) . . ?
C9 C27 C26 113.38(15) . . ?
C28 C27 H27 105.8 . . ?
C9 C27 H27 105.8 . . ?
C26 C27 H27 105.8 . . ?
C33 C28 C29 116.6(2) . . ?
C33 C28 C27 122.70(18) . . ?
C29 C28 C27 120.63(19) . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 Cl1 119.4(2) . . ?
C30 C31 Cl1 120.24(17) . . ?
C31 C32 C33 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 122.2(2) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C1 N1 C8 108.75(16) . . ?
C1 N1 H1 125.6 . . ?
C8 N1 H1 125.6 . . ?
C21 N2 C23 124.13(18) . . ?
C21 N2 C22 118.41(19) . . ?
C23 N2 C22 117.46(19) . . ?
C25 N3 C23 125.28(18) . . ?
C25 N3 C24 118.38(18) . . ?
C23 N3 C24 116.32(18) . . ?
C10 O2 C11 117.61(17) . . ?
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 N1 1.377(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(3) . ?
C7 C8 1.357(3) . ?
C7 C13 1.495(3) . ?
C8 N1 1.379(2) . ?
C8 C9 1.496(3) . ?
C9 C10 1.520(3) . ?
C9 C27 1.543(3) . ?
C9 H9 0.9800 . ?
C10 O1 1.196(2) . ?
C10 O2 1.334(2) . ?
C11 O2 1.457(2) . ?
C11 C12 1.495(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.520(3) . ?
C13 C26 1.604(3) . ?
C13 H13 0.9800 . ?
C14 C20 1.384(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C18 1.376(4) . ?
C16 C17 1.503(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O3 1.207(2) . ?
C21 N2 1.374(3) . ?
C21 C26 1.525(3) . ?
C22 N2 1.474(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O4 1.202(3) . ?
C23 N2 1.387(3) . ?
C23 N3 1.392(3) . ?
C24 N3 1.470(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.211(2) . ?
C25 N3 1.379(3) . ?
C25 C26 1.524(3) . ?
C26 C27 1.561(3) . ?
C27 C28 1.525(3) . ?
C27 H27 0.9800 . ?
C28 C33 1.384(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(3) . ?
C31 Cl1 1.748(2) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
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 O2 0.86 2.56 3.036(2) 116.3 .
N1 H1 O5 0.86 2.51 3.159(2) 132.8 3_766
