#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:56:07 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061089.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_7061089
loop_
_publ_author_name
'Wang, Rui'
'Zhang, Wei'
'Tang, Ying'
'Qi, Ze-Hui'
'Yu, Yuan-Hui'
'Tan, Hong-Bo'
'Tang, Dian-Yong'
'Xu, Zhi-Gang'
'Chen, Zhong-Zhu'
_publ_section_title
;
 A four-component domino reaction for the synthesis of novel bridgehead
 nitrogen-containing pyrido[1,2-d][1,4]diazepines
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              592
_journal_page_last               598
_journal_paper_doi               10.1039/D1NJ04233E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C34 H32 N2 O6'
_chemical_formula_weight         564.61
_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
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.207(3)
_cell_angle_beta                 105.767(3)
_cell_angle_gamma                94.810(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5690(17)
_cell_length_b                   10.7671(18)
_cell_length_c                   14.771(3)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.29
_cell_volume                     1449.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7450
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.765
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1061
_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)+(0.1037P)²+0.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3005
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04233e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061088--7061090.cif.'
_cod_original_cell_volume        1449.2(4)
_cod_database_code               7061089
_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   0.977
_shelx_estimated_absorpt_t_max   0.984
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
O4 O 0.49410(19) 0.21826(18) 0.27543(12) 0.0549(5) Uani 1 1 d . . . . .
O2 O -0.06608(19) 0.84394(17) 0.49665(13) 0.0514(5) Uani 1 1 d . . . . .
O1 O 0.09787(18) 0.89280(17) 0.63984(12) 0.0521(5) Uani 1 1 d . . . . .
O3 O 0.2868(2) 0.1699(2) 0.15869(14) 0.0692(6) Uani 1 1 d . . . . .
O5 O 0.3296(2) 0.45227(19) 0.62191(13) 0.0642(6) Uani 1 1 d . . . . .
N2 N 0.0905(2) 0.39451(19) 0.33496(14) 0.0402(5) Uani 1 1 d . . . . .
O6 O 0.5775(3) 0.4199(2) 0.74533(15) 0.0783(7) Uani 1 1 d . . . . .
H6 H 0.5079 0.4584 0.7236 0.117 Uiso 1 1 calc R U . . .
N1 N 0.0060(2) 0.6680(2) 0.37784(15) 0.0511(6) Uani 1 1 d . . . . .
H1 H -0.0537 0.7213 0.3843 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3515(2) 0.2993(2) 0.40263(17) 0.0373(6) Uani 1 1 d . . . . .
H26 H 0.4357 0.2606 0.4241 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2979(2) 0.3615(2) 0.46714(16) 0.0369(6) Uani 1 1 d . . . . .
C8 C 0.0520(3) 0.8316(2) 0.55064(18) 0.0427(6) Uani 1 1 d . . . . .
C17 C 0.2850(3) 0.2906(2) 0.30333(16) 0.0393(6) Uani 1 1 d . . . . .
C12 C 0.1782(2) 0.4424(2) 0.43284(17) 0.0379(6) Uani 1 1 d . . . . .
H12 H 0.1133 0.4374 0.4739 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1300(3) 0.6729(2) 0.44945(18) 0.0403(6) Uani 1 1 d . . . . .
C6 C 0.0825(3) 1.0513(2) 0.75772(18) 0.0441(6) Uani 1 1 d . . . . .
C29 C 0.4445(3) 0.2682(3) 0.61307(17) 0.0406(6) Uani 1 1 d . . . . .
C15 C 0.1493(3) 0.3358(2) 0.27225(18) 0.0435(6) Uani 1 1 d . . . . .
C18 C 0.3494(3) 0.2226(3) 0.23738(18) 0.0479(7) Uani 1 1 d . . . . .
C28 C 0.3551(3) 0.3649(3) 0.56915(18) 0.0427(6) Uani 1 1 d . . . . .
C9 C 0.1559(3) 0.7515(2) 0.53109(18) 0.0446(7) Uani 1 1 d . . . . .
H9 H 0.2452 0.7536 0.5766 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2366(3) 0.5819(2) 0.43801(19) 0.0428(6) Uani 1 1 d . . . . .
H11A H 0.3242 0.6012 0.4909 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2641 0.5942 0.3806 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0004(3) 0.9736(3) 0.66707(19) 0.0493(7) Uani 1 1 d . . . . .
H7A H -0.0841 0.9238 0.6758 0.059 Uiso 1 1 calc R U . . .
H7B H -0.0353 1.0272 0.6183 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5536(3) 0.3027(3) 0.69930(19) 0.0520(7) Uani 1 1 d . . . . .
C13 C -0.0500(3) 0.4450(3) 0.30708(19) 0.0489(7) Uani 1 1 d . . . . .
H13A H -0.0990 0.4355 0.3560 0.059 Uiso 1 1 calc R U . . .
H13B H -0.1105 0.3963 0.2492 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4212(3) 0.1432(3) 0.57440(19) 0.0507(7) Uani 1 1 d . . . . .
H34 H 0.3457 0.1177 0.5194 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2113(3) 1.1256(3) 0.7637(2) 0.0524(7) Uani 1 1 d . . . . .
H5 H 0.2453 1.1267 0.7105 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5668(3) 0.1473(3) 0.2163(2) 0.0575(8) Uani 1 1 d . . . . .
H19A H 0.5042 0.0706 0.1865 0.069 Uiso 1 1 calc R U . . .
H19B H 0.6564 0.1236 0.2566 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0365(3) 0.5819(3) 0.29127(18) 0.0521(7) Uani 1 1 d . . . . .
H14A H 0.0353 0.5956 0.2567 0.063 Uiso 1 1 calc R U . . .
H14B H -0.1296 0.6007 0.2521 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6024(3) 0.2162(3) 0.1417(2) 0.0559(8) Uani 1 1 d . . . . .
C1 C 0.0335(3) 1.0520(3) 0.8380(2) 0.0652(9) Uani 1 1 d . . . . .
H1A H -0.0524 1.0032 0.8360 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6450(3) 0.2160(4) 0.7383(2) 0.0671(9) Uani 1 1 d . . . . .
H31 H 0.7220 0.2403 0.7927 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2892(3) 1.1971(3) 0.8459(2) 0.0644(9) Uani 1 1 d . . . . .
H4 H 0.3755 1.2455 0.8481 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0617(3) 0.3204(3) 0.16920(19) 0.0704(10) Uani 1 1 d . . . . .
H16A H -0.0198 0.2572 0.1590 0.106 Uiso 1 1 calc R U . . .
H16B H 0.1226 0.2954 0.1303 0.106 Uiso 1 1 calc R U . . .
H16C H 0.0266 0.3986 0.1528 0.106 Uiso 1 1 calc R U . . .
C33 C 0.5073(4) 0.0566(3) 0.6157(2) 0.0654(9) Uani 1 1 d . . . . .
H33 H 0.4888 -0.0271 0.5897 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6211(4) 0.0942(4) 0.6959(3) 0.0737(10) Uani 1 1 d . . . . .
H32 H 0.6827 0.0363 0.7218 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2405(4) 1.1977(3) 0.9256(2) 0.0774(10) Uani 1 1 d . . . . .
H3 H 0.2935 1.2464 0.9816 0.093 Uiso 1 1 calc R U . . .
C2 C 0.1131(4) 1.1259(4) 0.9216(2) 0.0807(11) Uani 1 1 d . . . . .
H2 H 0.0794 1.1265 0.9751 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6485(4) 0.1503(4) 0.0719(2) 0.0761(10) Uani 1 1 d . . . . .
H25 H 0.6520 0.0643 0.0720 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5980(4) 0.3438(4) 0.1394(3) 0.0771(10) Uani 1 1 d . . . . .
H21 H 0.5669 0.3900 0.1852 0.093 Uiso 1 1 calc R U . . .
C22 C 0.6400(4) 0.4059(4) 0.0684(3) 0.0868(11) Uani 1 1 d . . . . .
H22 H 0.6393 0.4922 0.0682 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6802(4) 0.3376(6) 0.0023(3) 0.0995(14) Uani 1 1 d . . . . .
H23 H 0.7034 0.3772 -0.0460 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6890(5) 0.2096(5) 0.0024(3) 0.0969(13) Uani 1 1 d . . . . .
H24 H 0.7215 0.1648 -0.0433 0.116 Uiso 1 1 calc R U . . .
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
C18 O4 C19 115.7(2) . . ?
C8 O1 C7 116.42(19) . . ?
C15 N2 C13 122.9(2) . . ?
C15 N2 C12 122.00(19) . . ?
C13 N2 C12 113.22(19) . . ?
C30 O6 H6 109.5 . . ?
C10 N1 C14 126.5(2) . . ?
C10 N1 H1 116.7 . . ?
C14 N1 H1 116.7 . . ?
C27 C26 C17 122.9(2) . . ?
C27 C26 H26 118.5 . . ?
C17 C26 H26 118.5 . . ?
C26 C27 C28 124.9(2) . . ?
C26 C27 C12 118.6(2) . . ?
C28 C27 C12 116.3(2) . . ?
O2 C8 O1 121.7(2) . . ?
O2 C8 C9 126.1(2) . . ?
O1 C8 C9 112.2(2) . . ?
C15 C17 C26 118.0(2) . . ?
C15 C17 C18 121.5(2) . . ?
C26 C17 C18 120.1(2) . . ?
N2 C12 C27 110.53(19) . . ?
N2 C12 C11 110.1(2) . . ?
C27 C12 C11 112.72(19) . . ?
N2 C12 H12 107.8 . . ?
C27 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
N1 C10 C9 122.3(2) . . ?
N1 C10 C11 117.2(2) . . ?
C9 C10 C11 120.4(2) . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 120.6(2) . . ?
C34 C29 C30 118.1(2) . . ?
C34 C29 C28 122.7(2) . . ?
C30 C29 C28 119.1(2) . . ?
N2 C15 C17 120.2(2) . . ?
N2 C15 C16 117.1(2) . . ?
C17 C15 C16 122.7(2) . . ?
O3 C18 O4 120.8(2) . . ?
O3 C18 C17 127.4(2) . . ?
O4 C18 C17 111.8(2) . . ?
O5 C28 C27 119.2(2) . . ?
O5 C28 C29 118.7(2) . . ?
C27 C28 C29 122.1(2) . . ?
C10 C9 C8 123.3(2) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C10 C11 C12 114.5(2) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O1 C7 C6 107.5(2) . . ?
O1 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O6 C30 C31 117.6(3) . . ?
O6 C30 C29 122.4(3) . . ?
C31 C30 C29 120.0(3) . . ?
N2 C13 C14 113.5(2) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
O4 C19 C20 114.1(2) . . ?
O4 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
O4 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N1 C14 C13 113.9(2) . . ?
N1 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C21 C20 C25 117.7(3) . . ?
C21 C20 C19 123.7(3) . . ?
C25 C20 C19 118.5(3) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C24 C25 C20 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 122.6(4) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
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
O4 C18 1.352(3) . ?
O4 C19 1.459(3) . ?
O2 C8 1.219(3) . ?
O1 C8 1.358(3) . ?
O1 C7 1.443(3) . ?
O3 C18 1.215(3) . ?
O5 C28 1.249(3) . ?
N2 C15 1.346(3) . ?
N2 C13 1.461(3) . ?
N2 C12 1.481(3) . ?
O6 C30 1.349(3) . ?
O6 H6 0.8200 . ?
N1 C10 1.352(3) . ?
N1 C14 1.449(3) . ?
N1 H1 0.8600 . ?
C26 C27 1.352(3) . ?
C26 C17 1.422(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.453(3) . ?
C27 C12 1.504(3) . ?
C8 C9 1.438(4) . ?
C17 C15 1.399(3) . ?
C17 C18 1.462(3) . ?
C12 C11 1.546(4) . ?
C12 H12 0.9800 . ?
C10 C9 1.360(3) . ?
C10 C11 1.503(3) . ?
C6 C1 1.388(4) . ?
C6 C5 1.389(4) . ?
C6 C7 1.493(3) . ?
C29 C34 1.389(4) . ?
C29 C30 1.406(4) . ?
C29 C28 1.486(4) . ?
C15 C16 1.512(3) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C30 C31 1.389(4) . ?
C13 C14 1.513(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C34 C33 1.370(4) . ?
C34 H34 0.9300 . ?
C5 C4 1.365(4) . ?
C5 H5 0.9300 . ?
C19 C20 1.480(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C20 C21 1.382(5) . ?
C20 C25 1.388(4) . ?
C1 C2 1.396(4) . ?
C1 H1A 0.9300 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9300 . ?
C4 C3 1.379(5) . ?
C4 H4 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C33 C32 1.375(5) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C3 C2 1.372(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C25 C24 1.380(5) . ?
C25 H25 0.9300 . ?
C21 C22 1.421(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.328(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
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
C17 C26 C27 C28 175.0(2) . . . . ?
C17 C26 C27 C12 -10.4(4) . . . . ?
C7 O1 C8 O2 -0.3(4) . . . . ?
C7 O1 C8 C9 -178.7(2) . . . . ?
C27 C26 C17 C15 -7.7(4) . . . . ?
C27 C26 C17 C18 179.6(3) . . . . ?
C15 N2 C12 C27 -31.4(3) . . . . ?
C13 N2 C12 C27 163.6(2) . . . . ?
C15 N2 C12 C11 93.8(3) . . . . ?
C13 N2 C12 C11 -71.2(3) . . . . ?
C26 C27 C12 N2 27.9(3) . . . . ?
C28 C27 C12 N2 -157.0(2) . . . . ?
C26 C27 C12 C11 -95.8(3) . . . . ?
C28 C27 C12 C11 79.3(3) . . . . ?
C14 N1 C10 C9 -175.4(3) . . . . ?
C14 N1 C10 C11 1.3(4) . . . . ?
C13 N2 C15 C17 179.3(2) . . . . ?
C12 N2 C15 C17 15.8(4) . . . . ?
C13 N2 C15 C16 -1.4(4) . . . . ?
C12 N2 C15 C16 -164.9(2) . . . . ?
C26 C17 C15 N2 5.2(4) . . . . ?
C18 C17 C15 N2 177.9(3) . . . . ?
C26 C17 C15 C16 -174.0(3) . . . . ?
C18 C17 C15 C16 -1.4(4) . . . . ?
C19 O4 C18 O3 -0.1(4) . . . . ?
C19 O4 C18 C17 177.3(2) . . . . ?
C15 C17 C18 O3 -20.1(5) . . . . ?
C26 C17 C18 O3 152.4(3) . . . . ?
C15 C17 C18 O4 162.7(2) . . . . ?
C26 C17 C18 O4 -24.8(4) . . . . ?
C26 C27 C28 O5 158.3(3) . . . . ?
C12 C27 C28 O5 -16.4(4) . . . . ?
C26 C27 C28 C29 -21.1(4) . . . . ?
C12 C27 C28 C29 164.2(2) . . . . ?
C34 C29 C28 O5 146.2(3) . . . . ?
C30 C29 C28 O5 -31.2(4) . . . . ?
C34 C29 C28 C27 -34.4(4) . . . . ?
C30 C29 C28 C27 148.2(3) . . . . ?
N1 C10 C9 C8 3.1(4) . . . . ?
C11 C10 C9 C8 -173.5(2) . . . . ?
O2 C8 C9 C10 -3.8(5) . . . . ?
O1 C8 C9 C10 174.6(2) . . . . ?
N1 C10 C11 C12 -64.2(3) . . . . ?
C9 C10 C11 C12 112.5(3) . . . . ?
N2 C12 C11 C10 83.3(3) . . . . ?
C27 C12 C11 C10 -152.8(2) . . . . ?
C8 O1 C7 C6 -168.1(2) . . . . ?
C1 C6 C7 O1 -123.8(3) . . . . ?
C5 C6 C7 O1 56.5(3) . . . . ?
C34 C29 C30 O6 -175.5(3) . . . . ?
C28 C29 C30 O6 2.0(4) . . . . ?
C34 C29 C30 C31 6.9(4) . . . . ?
C28 C29 C30 C31 -175.6(3) . . . . ?
C15 N2 C13 C14 -93.2(3) . . . . ?
C12 N2 C13 C14 71.7(3) . . . . ?
C30 C29 C34 C33 -3.7(4) . . . . ?
C28 C29 C34 C33 178.8(3) . . . . ?
C1 C6 C5 C4 0.5(4) . . . . ?
C7 C6 C5 C4 -179.8(3) . . . . ?
C18 O4 C19 C20 79.4(3) . . . . ?
C10 N1 C14 C13 59.6(4) . . . . ?
N2 C13 C14 N1 -79.0(3) . . . . ?
O4 C19 C20 C21 13.5(4) . . . . ?
O4 C19 C20 C25 -169.1(3) . . . . ?
C5 C6 C1 C2 0.0(4) . . . . ?
C7 C6 C1 C2 -179.8(3) . . . . ?
O6 C30 C31 C32 177.4(3) . . . . ?
C29 C30 C31 C32 -4.9(4) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C29 C34 C33 C32 -1.4(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C34 C33 C32 C31 3.6(5) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C21 C20 C25 C24 0.2(5) . . . . ?
C19 C20 C25 C24 -177.4(3) . . . . ?
C25 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 177.0(3) . . . . ?
C20 C21 C22 C23 1.8(5) . . . . ?
C21 C22 C23 C24 -2.9(6) . . . . ?
C20 C25 C24 C23 -1.3(6) . . . . ?
C22 C23 C24 C25 2.7(6) . . . . ?
