#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:34:37 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158147.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_7158147
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_sum            'C34 H33 N3 O7'
_chemical_formula_weight         595.63
_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                 95.474(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8520(7)
_cell_length_b                   18.3198(15)
_cell_length_c                   18.4779(17)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.21
_cell_volume                     2982.8(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1304
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.0681
_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)+(0.0592P)²+0.4877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2417
_reflns_number_total             5836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01113h2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7158139--7158148.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7158147
_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   0.978
_shelx_estimated_absorpt_t_max   0.982
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 0.7885(4) 0.4513(2) -0.0360(2) 0.0511(9) Uani 1 1 d . . . . .
C2 C 0.8763(4) 0.4872(2) -0.0827(2) 0.0700(11) Uani 1 1 d . . . . .
H2 H 0.8968 0.5368 -0.0776 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9319(5) 0.4474(3) -0.1366(2) 0.0807(13) Uani 1 1 d . . . . .
H3 H 0.9913 0.4705 -0.1686 0.097 Uiso 1 1 calc R U . . .
C4 C 0.9025(5) 0.3731(3) -0.1450(2) 0.0760(12) Uani 1 1 d . . . . .
H4 H 0.9387 0.3480 -0.1835 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8202(4) 0.3364(2) -0.0968(2) 0.0610(10) Uani 1 1 d . . . . .
H5 H 0.8028 0.2865 -0.1016 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7633(4) 0.3761(2) -0.04061(18) 0.0462(9) Uani 1 1 d . . . . .
C7 C 0.6759(3) 0.35682(18) 0.01822(17) 0.0430(8) Uani 1 1 d . . . . .
C8 C 0.6475(3) 0.41905(19) 0.05360(17) 0.0427(8) Uani 1 1 d . . . . .
C9 C 0.5563(3) 0.42608(16) 0.11772(16) 0.0419(8) Uani 1 1 d . . . . .
H9 H 0.4565 0.4465 0.1014 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6379(4) 0.4776(2) 0.1724(2) 0.0494(9) Uani 1 1 d . . . . .
C11 C 0.6732(4) 0.60384(19) 0.1998(2) 0.0684(11) Uani 1 1 d . . . . .
H11A H 0.7809 0.6042 0.1938 0.082 Uiso 1 1 calc R U . . .
H11B H 0.6603 0.5963 0.2508 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6026(5) 0.6735(2) 0.1742(2) 0.0921(14) Uani 1 1 d . . . . .
H12A H 0.6077 0.6781 0.1227 0.138 Uiso 1 1 calc R U . . .
H12B H 0.6559 0.7135 0.1987 0.138 Uiso 1 1 calc R U . . .
H12C H 0.4984 0.6743 0.1846 0.138 Uiso 1 1 calc R U . . .
C13 C 0.6312(3) 0.28197(17) 0.03999(17) 0.0448(9) Uani 1 1 d . . . . .
H13 H 0.5846 0.2580 -0.0040 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7654(4) 0.23531(18) 0.06850(18) 0.0459(9) Uani 1 1 d . . . . .
C15 C 0.7722(4) 0.1623(2) 0.04875(19) 0.0588(10) Uani 1 1 d . . . . .
H15 H 0.6989 0.1436 0.0143 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8864(5) 0.1168(2) 0.0795(2) 0.0680(11) Uani 1 1 d . . . . .
H16 H 0.8895 0.0680 0.0658 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9945(4) 0.1446(2) 0.1300(2) 0.0641(11) Uani 1 1 d . . . . .
C18 C 1.0956(6) 0.0264(3) 0.1600(3) 0.136(2) Uani 1 1 d . . . . .
H18A H 0.9960 0.0110 0.1700 0.204 Uiso 1 1 calc R U . . .
H18B H 1.1700 0.0041 0.1942 0.204 Uiso 1 1 calc R U . . .
H18C H 1.1134 0.0120 0.1116 0.204 Uiso 1 1 calc R U . . .
C19 C 0.9951(4) 0.2176(2) 0.14694(19) 0.0597(10) Uani 1 1 d . . . . .
H19 H 1.0724 0.2368 0.1790 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8820(4) 0.26242(19) 0.11674(18) 0.0523(9) Uani 1 1 d . . . . .
H20 H 0.8833 0.3117 0.1287 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3568(3) 0.2979(2) 0.04586(17) 0.0460(9) Uani 1 1 d . . . . .
C22 C 0.1478(4) 0.2420(2) -0.03103(19) 0.0743(12) Uani 1 1 d . . . . .
H22A H 0.1251 0.2927 -0.0394 0.112 Uiso 1 1 calc R U . . .
H22B H 0.0623 0.2184 -0.0128 0.112 Uiso 1 1 calc R U . . .
H22C H 0.1691 0.2194 -0.0758 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3225(4) 0.1646(2) 0.0445(2) 0.0587(10) Uani 1 1 d . . . . .
C24 C 0.4647(4) 0.0843(2) 0.1325(2) 0.0859(13) Uani 1 1 d . . . . .
H24A H 0.5718 0.0794 0.1456 0.129 Uiso 1 1 calc R U . . .
H24B H 0.4323 0.0485 0.0965 0.129 Uiso 1 1 calc R U . . .
H24C H 0.4113 0.0772 0.1748 0.129 Uiso 1 1 calc R U . . .
C25 C 0.5067(4) 0.21597(18) 0.1380(2) 0.0479(9) Uani 1 1 d . . . . .
C26 C 0.5024(3) 0.28773(17) 0.09548(17) 0.0419(8) Uani 1 1 d . . . . .
C27 C 0.5346(3) 0.35029(17) 0.15212(16) 0.0431(8) Uani 1 1 d . . . . .
H27 H 0.6321 0.3383 0.1791 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4200(4) 0.35409(17) 0.20856(18) 0.0439(9) Uani 1 1 d . . . . .
C29 C 0.4651(4) 0.34374(19) 0.28223(19) 0.0597(10) Uani 1 1 d . . . . .
H29 H 0.5661 0.3332 0.2970 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3622(4) 0.3490(2) 0.33355(19) 0.0667(11) Uani 1 1 d . . . . .
H30 H 0.3951 0.3418 0.3823 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2122(4) 0.36449(19) 0.3140(2) 0.0536(9) Uani 1 1 d . . . . .
C32 C -0.0357(4) 0.3842(2) 0.3513(2) 0.0866(14) Uani 1 1 d . . . . .
H32A H -0.0459 0.4308 0.3276 0.130 Uiso 1 1 calc R U . . .
H32B H -0.0874 0.3851 0.3947 0.130 Uiso 1 1 calc R U . . .
H32C H -0.0794 0.3470 0.3191 0.130 Uiso 1 1 calc R U . . .
C33 C 0.1662(4) 0.37488(19) 0.2430(2) 0.0582(10) Uani 1 1 d . . . . .
H33 H 0.0651 0.3856 0.2286 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2698(4) 0.36948(19) 0.19145(19) 0.0578(10) Uani 1 1 d . . . . .
H34 H 0.2354 0.3767 0.1428 0.069 Uiso 1 1 calc R U . . .
N1 N 0.7151(3) 0.47705(15) 0.02184(14) 0.0507(8) Uani 1 1 d . . . . .
H1 H 0.7123 0.5218 0.0357 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2806(3) 0.23520(18) 0.02245(15) 0.0532(8) Uani 1 1 d . . . . .
N3 N 0.4322(3) 0.15829(15) 0.10266(17) 0.0573(8) Uani 1 1 d . . . . .
O1 O 0.7288(3) 0.46084(14) 0.22128(14) 0.0762(8) Uani 1 1 d . . . . .
O2 O 0.5975(3) 0.54610(13) 0.15590(12) 0.0589(7) Uani 1 1 d . . . . .
O3 O 1.1066(3) 0.10414(17) 0.16635(17) 0.1004(10) Uani 1 1 d . . . . .
O4 O 0.3135(2) 0.35705(13) 0.02281(12) 0.0565(7) Uani 1 1 d . . . . .
O5 O 0.2627(3) 0.11206(15) 0.01422(15) 0.0824(9) Uani 1 1 d . . . . .
O6 O 0.5795(3) 0.20775(12) 0.19582(14) 0.0617(7) Uani 1 1 d . . . . .
O7 O 0.1201(3) 0.36882(15) 0.36973(14) 0.0841(9) 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'
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 N1 130.8(4) . . ?
C2 C1 C6 121.8(3) . . ?
N1 C1 C6 107.4(3) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 C7 106.9(3) . . ?
C5 C6 C7 133.8(4) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 C13 125.4(3) . . ?
C6 C7 C13 127.2(3) . . ?
C7 C8 N1 109.7(3) . . ?
C7 C8 C9 126.4(3) . . ?
N1 C8 C9 123.9(3) . . ?
C8 C9 C10 108.8(3) . . ?
C8 C9 C27 110.1(3) . . ?
C10 C9 C27 110.8(3) . . ?
C8 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C27 C9 H9 109.0 . . ?
O1 C10 O2 124.3(3) . . ?
O1 C10 C9 126.1(3) . . ?
O2 C10 C9 109.5(3) . . ?
O2 C11 C12 107.0(3) . . ?
O2 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O2 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
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 113.1(3) . . ?
C7 C13 C26 109.5(2) . . ?
C14 C13 C26 113.3(2) . . ?
C7 C13 H13 106.8 . . ?
C14 C13 H13 106.8 . . ?
C26 C13 H13 106.8 . . ?
C15 C14 C20 117.7(3) . . ?
C15 C14 C13 120.2(3) . . ?
C20 C14 C13 122.0(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O3 C17 C16 124.2(4) . . ?
O3 C17 C19 115.5(4) . . ?
C16 C17 C19 120.3(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C17 C19 H19 119.9 . . ?
C19 C20 C14 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C14 C20 H20 119.5 . . ?
O4 C21 N2 120.3(3) . . ?
O4 C21 C26 122.8(3) . . ?
N2 C21 C26 116.6(3) . . ?
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 . . ?
O5 C23 N3 122.5(4) . . ?
O5 C23 N2 120.7(4) . . ?
N3 C23 N2 116.9(3) . . ?
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 . . ?
O6 C25 N3 121.1(3) . . ?
O6 C25 C26 123.3(3) . . ?
N3 C25 C26 115.4(3) . . ?
C21 C26 C25 113.2(3) . . ?
C21 C26 C27 113.9(3) . . ?
C25 C26 C27 107.0(3) . . ?
C21 C26 C13 103.6(2) . . ?
C25 C26 C13 106.7(2) . . ?
C27 C26 C13 112.4(2) . . ?
C28 C27 C9 110.9(3) . . ?
C28 C27 C26 113.7(2) . . ?
C9 C27 C26 113.9(2) . . ?
C28 C27 H27 105.8 . . ?
C9 C27 H27 105.8 . . ?
C26 C27 H27 105.8 . . ?
C34 C28 C29 115.9(3) . . ?
C34 C28 C27 123.2(3) . . ?
C29 C28 C27 120.9(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C33 C31 C30 118.6(3) . . ?
C33 C31 O7 125.1(3) . . ?
C30 C31 O7 116.3(3) . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 120.0(3) . . ?
C31 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C28 C34 C33 123.3(3) . . ?
C28 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C8 N1 C1 108.7(3) . . ?
C8 N1 H1 125.6 . . ?
C1 N1 H1 125.6 . . ?
C21 N2 C23 124.9(3) . . ?
C21 N2 C22 118.4(3) . . ?
C23 N2 C22 116.7(3) . . ?
C25 N3 C23 125.0(3) . . ?
C25 N3 C24 117.3(3) . . ?
C23 N3 C24 117.6(3) . . ?
C10 O2 C11 117.2(3) . . ?
C17 O3 C18 117.4(4) . . ?
C31 O7 C32 117.7(3) . . ?
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 1.382(5) . ?
C1 N1 1.385(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(4) . ?
C7 C8 1.350(4) . ?
C7 C13 1.493(4) . ?
C8 N1 1.378(4) . ?
C8 C9 1.502(4) . ?
C9 C10 1.515(4) . ?
C9 C27 1.547(4) . ?
C9 H9 0.9800 . ?
C10 O1 1.191(4) . ?
C10 O2 1.332(4) . ?
C11 O2 1.456(4) . ?
C11 C12 1.479(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.516(4) . ?
C13 C26 1.608(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.389(4) . ?
C14 C20 1.389(4) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 O3 1.363(4) . ?
C17 C19 1.374(5) . ?
C18 O3 1.431(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O4 1.213(4) . ?
C21 N2 1.380(4) . ?
C21 C26 1.520(4) . ?
C22 N2 1.467(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O5 1.210(4) . ?
C23 N3 1.382(4) . ?
C23 N2 1.395(4) . ?
C24 N3 1.480(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O6 1.203(4) . ?
C25 N3 1.377(4) . ?
C25 C26 1.530(4) . ?
C26 C27 1.560(4) . ?
C27 C28 1.525(4) . ?
C27 H27 0.9800 . ?
C28 C34 1.366(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(5) . ?
C30 H30 0.9300 . ?
C31 C33 1.351(4) . ?
C31 O7 1.375(4) . ?
C32 O7 1.417(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9300 . ?
C34 H34 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 2.57 3.052(4) 116.6 .
N1 H1 O4 0.86 2.47 3.153(4) 137.0 3_665
