#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151072.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_7151072
loop_
_publ_author_name
'Yan, Chao-Guo'
'Cai, Xi-Mei'
'Wang, Qi-Fang'
'Wang, Ting-Yu'
'Zheng, Ming'
_publ_section_title
;
 Microwave-assisted four-component, one-pot condensation reaction: an
 efficient synthesis of annulated pyridines.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              945
_journal_page_last               951
_journal_paper_doi               10.1039/b617256c
_journal_volume                  5
_journal_year                    2007
_chemical_formula_sum            'C52 H42 N2'
_chemical_formula_weight         694.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.122(2)
_cell_angle_beta                 101.774(2)
_cell_angle_gamma                99.739(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7313(14)
_cell_length_b                   10.8332(14)
_cell_length_c                   17.189(2)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.966
_cell_measurement_theta_min      2.617
_cell_volume                     1925.0(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+0.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                3780
_reflns_number_total             6674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617256c.txt
_cod_data_source_block           10a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151072
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6392(2) 0.8212(3) 0.43823(16) 0.0586(7) Uani 1 1 d . . .
C2 C 0.6656(2) 0.9519(3) 0.43764(15) 0.0563(7) Uani 1 1 d . . .
C3 C 0.5816(2) 1.0116(2) 0.38397(15) 0.0539(7) Uani 1 1 d . . .
C4 C 0.4507(2) 0.8234(3) 0.33387(15) 0.0529(7) Uani 1 1 d . . .
C5 C 0.5281(2) 0.7572(3) 0.38638(16) 0.0592(7) Uani 1 1 d . . .
H5 H 0.5060 0.6705 0.3870 0.071 Uiso 1 1 calc R . .
C6 C 0.7234(3) 0.7497(3) 0.49261(16) 0.0588(7) Uani 1 1 d . . .
C7 C 0.6780(3) 0.6783(3) 0.54958(18) 0.0762(9) Uani 1 1 d . . .
H7 H 0.5930 0.6755 0.5548 0.091 Uiso 1 1 calc R . .
C8 C 0.7561(3) 0.6107(3) 0.59910(19) 0.0839(10) Uani 1 1 d . . .
H8 H 0.7228 0.5644 0.6376 0.101 Uiso 1 1 calc R . .
C9 C 0.8812(3) 0.6101(3) 0.59316(17) 0.0675(8) Uani 1 1 d . . .
C10 C 0.9260(3) 0.6798(3) 0.53596(19) 0.0807(10) Uani 1 1 d . . .
H10 H 1.0103 0.6805 0.5299 0.097 Uiso 1 1 calc R . .
C11 C 0.8490(3) 0.7494(3) 0.48673(19) 0.0780(9) Uani 1 1 d . . .
H11 H 0.8830 0.7969 0.4490 0.094 Uiso 1 1 calc R . .
C12 C 0.9665(3) 0.5334(3) 0.6463(2) 0.0965(11) Uani 1 1 d . . .
H12A H 0.9149 0.4564 0.6565 0.145 Uiso 1 1 calc R . .
H12B H 1.0054 0.5803 0.6958 0.145 Uiso 1 1 calc R . .
H12C H 1.0329 0.5151 0.6203 0.145 Uiso 1 1 calc R . .
C13 C 0.7808(3) 1.0320(3) 0.49204(19) 0.0798(9) Uani 1 1 d . . .
H13A H 0.8519 1.0499 0.4646 0.096 Uiso 1 1 calc R . .
H13B H 0.8090 0.9871 0.5389 0.096 Uiso 1 1 calc R . .
C14 C 0.7433(3) 1.1550(3) 0.51696(19) 0.0843(10) Uani 1 1 d . . .
H14A H 0.6808 1.1370 0.5506 0.101 Uiso 1 1 calc R . .
H14B H 0.8193 1.2091 0.5479 0.101 Uiso 1 1 calc R . .
C15 C 0.6868(3) 1.2219(3) 0.44701(18) 0.0659(8) Uani 1 1 d . . .
C16 C 0.7096(3) 1.3516(3) 0.4444(2) 0.0813(10) Uani 1 1 d . . .
H16 H 0.7627 1.4000 0.4877 0.098 Uiso 1 1 calc R . .
C17 C 0.6550(4) 1.4096(4) 0.3791(3) 0.0873(11) Uani 1 1 d . . .
C18 C 0.5764(3) 1.3400(3) 0.3153(2) 0.0825(9) Uani 1 1 d . . .
H18 H 0.5390 1.3794 0.2711 0.099 Uiso 1 1 calc R . .
C19 C 0.5523(3) 1.2109(3) 0.31642(18) 0.0706(8) Uani 1 1 d . . .
H19 H 0.4989 1.1639 0.2726 0.085 Uiso 1 1 calc R . .
C20 C 0.6066(3) 1.1499(3) 0.38194(17) 0.0583(7) Uani 1 1 d . . .
C21 C 0.3332(2) 0.7590(3) 0.27715(15) 0.0549(7) Uani 1 1 d . . .
C22 C 0.2312(3) 0.8206(3) 0.25165(17) 0.0674(8) Uani 1 1 d . . .
H22 H 0.2357 0.9027 0.2704 0.081 Uiso 1 1 calc R . .
C23 C 0.1218(3) 0.7605(4) 0.1981(2) 0.0836(10) Uani 1 1 d . . .
H23 H 0.0532 0.8025 0.1813 0.100 Uiso 1 1 calc R . .
C24 C 0.1144(3) 0.6399(4) 0.1700(2) 0.0855(10) Uani 1 1 d . . .
H24 H 0.0409 0.6002 0.1341 0.103 Uiso 1 1 calc R . .
C25 C 0.2141(3) 0.5783(3) 0.19457(18) 0.0760(9) Uani 1 1 d . . .
H25 H 0.2085 0.4964 0.1751 0.091 Uiso 1 1 calc R . .
C26 C 0.3245(3) 0.6359(3) 0.24846(17) 0.0651(8) Uani 1 1 d . . .
H26 H 0.3921 0.5927 0.2653 0.078 Uiso 1 1 calc R . .
C27 C 0.2920(2) 0.6251(2) -0.01703(15) 0.0495(6) Uani 1 1 d . . .
C28 C 0.4037(2) 0.6837(2) 0.03522(14) 0.0454(6) Uani 1 1 d . . .
C29 C 0.4694(2) 0.6094(2) 0.08941(14) 0.0444(6) Uani 1 1 d . . .
C30 C 0.3251(2) 0.4292(2) 0.04090(15) 0.0469(6) Uani 1 1 d . . .
C31 C 0.2528(2) 0.4971(2) -0.01260(15) 0.0518(6) Uani 1 1 d . . .
H31 H 0.1770 0.4563 -0.0460 0.062 Uiso 1 1 calc R . .
C32 C 0.2138(2) 0.6931(2) -0.07822(15) 0.0489(6) Uani 1 1 d . . .
C33 C 0.0897(3) 0.7054(3) -0.07435(17) 0.0627(8) Uani 1 1 d . . .
H33 H 0.0548 0.6725 -0.0323 0.075 Uiso 1 1 calc R . .
C34 C 0.0158(3) 0.7658(3) -0.13167(19) 0.0687(8) Uani 1 1 d . . .
H34 H -0.0673 0.7739 -0.1270 0.082 Uiso 1 1 calc R . .
C35 C 0.0629(3) 0.8141(2) -0.19557(17) 0.0612(8) Uani 1 1 d . . .
C36 C 0.1860(3) 0.7997(3) -0.20029(17) 0.0664(8) Uani 1 1 d . . .
H36 H 0.2192 0.8294 -0.2437 0.080 Uiso 1 1 calc R . .
C37 C 0.2619(3) 0.7420(2) -0.14193(17) 0.0620(7) Uani 1 1 d . . .
H37 H 0.3460 0.7361 -0.1458 0.074 Uiso 1 1 calc R . .
C38 C -0.0185(3) 0.8798(3) -0.2583(2) 0.0903(11) Uani 1 1 d . . .
H38A H -0.1057 0.8343 -0.2706 0.136 Uiso 1 1 calc R . .
H38B H 0.0165 0.8833 -0.3055 0.136 Uiso 1 1 calc R . .
H38C H -0.0180 0.9634 -0.2386 0.136 Uiso 1 1 calc R . .
C39 C 0.4567(2) 0.8229(2) 0.03793(15) 0.0539(7) Uani 1 1 d . . .
H39A H 0.3877 0.8669 0.0146 0.065 Uiso 1 1 calc R . .
H39B H 0.5229 0.8372 0.0066 0.065 Uiso 1 1 calc R . .
C40 C 0.5137(3) 0.8749(2) 0.12252(16) 0.0593(7) Uani 1 1 d . . .
H40A H 0.5568 0.9609 0.1217 0.071 Uiso 1 1 calc R . .
H40B H 0.4446 0.8748 0.1512 0.071 Uiso 1 1 calc R . .
C41 C 0.6090(2) 0.7987(2) 0.16529(16) 0.0530(7) Uani 1 1 d . . .
C42 C 0.7181(3) 0.8529(3) 0.22106(17) 0.0667(8) Uani 1 1 d . . .
H42 H 0.7332 0.9389 0.2331 0.080 Uiso 1 1 calc R . .
C43 C 0.8045(3) 0.7815(3) 0.25905(18) 0.0746(9) Uani 1 1 d . . .
H43 H 0.8773 0.8195 0.2963 0.089 Uiso 1 1 calc R . .
C44 C 0.7831(3) 0.6534(3) 0.24179(17) 0.0710(8) Uani 1 1 d . . .
H44 H 0.8414 0.6051 0.2673 0.085 Uiso 1 1 calc R . .
C45 C 0.6752(2) 0.5978(3) 0.18687(16) 0.0574(7) Uani 1 1 d . . .
H45 H 0.6610 0.5117 0.1755 0.069 Uiso 1 1 calc R . .
C46 C 0.5867(2) 0.6686(2) 0.14796(14) 0.0485(6) Uani 1 1 d . . .
C47 C 0.2850(2) 0.2908(2) 0.04487(16) 0.0498(6) Uani 1 1 d . . .
C48 C 0.2054(3) 0.2172(2) -0.01932(17) 0.0608(7) Uani 1 1 d . . .
H48 H 0.1759 0.2543 -0.0663 0.073 Uiso 1 1 calc R . .
C49 C 0.1694(3) 0.0891(3) -0.0141(2) 0.0682(8) Uani 1 1 d . . .
H49 H 0.1160 0.0411 -0.0575 0.082 Uiso 1 1 calc R . .
C50 C 0.2121(3) 0.0324(3) 0.0546(2) 0.0694(8) Uani 1 1 d . . .
H50 H 0.1872 -0.0536 0.0579 0.083 Uiso 1 1 calc R . .
C51 C 0.2918(3) 0.1035(3) 0.11836(19) 0.0688(8) Uani 1 1 d . . .
H51 H 0.3215 0.0655 0.1649 0.083 Uiso 1 1 calc R . .
C52 C 0.3280(2) 0.2314(2) 0.11363(17) 0.0578(7) Uani 1 1 d . . .
H52 H 0.3820 0.2785 0.1572 0.069 Uiso 1 1 calc R . .
N1 N 0.47657(19) 0.9491(2) 0.33272(12) 0.0545(6) Uani 1 1 d . . .
N2 N 0.43249(18) 0.48461(18) 0.09186(12) 0.0471(5) Uani 1 1 d . . .
H17 H 0.679(3) 1.505(3) 0.3769(18) 0.099(10) Uiso 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'
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
C5 C1 C2 118.0(2) . . ?
C5 C1 C6 119.7(3) . . ?
C2 C1 C6 122.3(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C13 118.5(3) . . ?
C1 C2 C13 123.1(3) . . ?
N1 C3 C2 123.2(2) . . ?
N1 C3 C20 116.9(2) . . ?
C2 C3 C20 119.8(2) . . ?
N1 C4 C5 122.1(2) . . ?
N1 C4 C21 116.2(2) . . ?
C5 C4 C21 121.7(2) . . ?
C4 C5 C1 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
C11 C6 C7 117.0(3) . . ?
C11 C6 C1 121.4(2) . . ?
C7 C6 C1 121.6(3) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 C12 121.1(3) . . ?
C8 C9 C12 121.9(3) . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 121.3(3) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 C14 109.5(3) . . ?
C2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 112.1(3) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 C14 117.9(3) . . ?
C16 C15 C14 123.0(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.5(18) . . ?
C18 C17 H17 120.1(18) . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.7(3) . . ?
C19 C20 C3 121.7(3) . . ?
C15 C20 C3 119.6(3) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 C4 120.3(3) . . ?
C26 C21 C4 120.7(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C31 118.1(2) . . ?
C28 C27 C32 123.1(2) . . ?
C31 C27 C32 118.8(2) . . ?
C27 C28 C29 117.7(2) . . ?
C27 C28 C39 123.8(2) . . ?
C29 C28 C39 118.5(2) . . ?
N2 C29 C28 123.8(2) . . ?
N2 C29 C46 116.7(2) . . ?
C28 C29 C46 119.5(2) . . ?
N2 C30 C31 121.6(2) . . ?
N2 C30 C47 117.2(2) . . ?
C31 C30 C47 121.2(2) . . ?
C30 C31 C27 120.9(2) . . ?
C30 C31 H31 119.6 . . ?
C27 C31 H31 119.6 . . ?
C33 C32 C37 117.7(2) . . ?
C33 C32 C27 121.0(2) . . ?
C37 C32 C27 121.2(2) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 117.5(3) . . ?
C34 C35 C38 121.0(3) . . ?
C36 C35 C38 121.5(3) . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 C40 111.4(2) . . ?
C28 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C28 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.6(2) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C46 118.9(2) . . ?
C42 C41 C40 122.1(2) . . ?
C46 C41 C40 118.9(2) . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 119.2(2) . . ?
C45 C46 C29 121.4(2) . . ?
C41 C46 C29 119.4(2) . . ?
C52 C47 C48 117.8(2) . . ?
C52 C47 C30 120.3(2) . . ?
C48 C47 C30 121.8(2) . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 121.1(3) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C4 N1 C3 118.2(2) . . ?
C30 N2 C29 117.9(2) . . ?
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 C5 1.399(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.487(4) . ?
C2 C3 1.401(3) . ?
C2 C13 1.513(4) . ?
C3 N1 1.348(3) . ?
C3 C20 1.479(4) . ?
C4 N1 1.344(3) . ?
C4 C5 1.393(3) . ?
C4 C21 1.484(3) . ?
C5 H5 0.9300 . ?
C6 C11 1.373(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(4) . ?
C9 C12 1.519(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.533(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.491(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.395(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(5) . ?
C17 H17 1.03(3) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.378(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.388(3) . ?
C27 C31 1.389(3) . ?
C27 C32 1.494(3) . ?
C28 C29 1.403(3) . ?
C28 C39 1.515(3) . ?
C29 N2 1.347(3) . ?
C29 C46 1.481(3) . ?
C30 N2 1.337(3) . ?
C30 C31 1.384(3) . ?
C30 C47 1.495(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(3) . ?
C32 C37 1.381(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 C38 1.513(4) . ?
C36 C37 1.388(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.514(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.507(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.386(4) . ?
C41 C46 1.404(3) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9300 . ?
C47 C52 1.390(3) . ?
C47 C48 1.391(3) . ?
C48 C49 1.386(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.372(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141021
2 PubChem 139190365
