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#$Date: 2022-05-03 12:00:37 +0300 (Tue, 03 May 2022) $
#$Revision: 274849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/51/8105119.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_8105119
loop_
_publ_author_name
'Han, Weiwei'
_publ_section_title
;
 The crystal structure of
 5-(benzofuran-2-carbonyl)-N-cyclohexyl-5,6-dihydrophenanthridine-6-carboxamide,
 C29H26N2O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               396
_journal_paper_doi               10.1515/ncrs-2019-0693
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C29 H26 N2 O3'
_chemical_formula_sum            'C29 H26 N2 O3'
_chemical_formula_weight         450.52
_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
_cell_angle_alpha                83.747(3)
_cell_angle_beta                 85.810(2)
_cell_angle_gamma                71.445(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6533(8)
_cell_length_b                   11.3185(9)
_cell_length_c                   11.4469(10)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1177.65(17)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006) [8]'
_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006) [8]'
_computing_data_reduction        'CrystalStructure (Rigaku,2007) [9]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [10]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [10]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [11]'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID/ZJUG'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10225
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'rolling anode'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0462
_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)+(0.0568P)²+0.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2289
_reflns_number_total             4589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0693_suppl.cif
_cod_data_source_block           1101146
_cod_database_code               8105119
_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_max   0.989
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), N2(H2)
;
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
C1 C 0.7193(3) 0.3691(2) 0.4273(2) 0.0528(6) Uani 1 1 d . . . . .
H1 H 0.620574 0.397972 0.463464 0.063 Uiso 1 1 calc R . . . .
C2 C 0.7379(3) 0.2449(2) 0.3798(2) 0.0540(6) Uani 1 1 d . . . . .
C3 C 0.6188(3) 0.2226(3) 0.3376(2) 0.0666(8) Uani 1 1 d . . . . .
H3 H 0.528150 0.284316 0.337126 0.080 Uiso 1 1 calc R . . . .
C4 C 0.6342(4) 0.1081(3) 0.2957(3) 0.0761(9) Uani 1 1 d . . . . .
H4 H 0.554542 0.093278 0.266344 0.091 Uiso 1 1 calc R . . . .
C5 C 0.7680(4) 0.0172(3) 0.2982(3) 0.0780(9) Uani 1 1 d . . . . .
H5 H 0.777854 -0.059982 0.271657 0.094 Uiso 1 1 calc R . . . .
C6 C 0.8875(4) 0.0381(2) 0.3390(2) 0.0723(9) Uani 1 1 d . . . . .
H6 H 0.977341 -0.024702 0.339781 0.087 Uiso 1 1 calc R . . . .
C7 C 0.8750(3) 0.1534(2) 0.3795(2) 0.0589(7) Uani 1 1 d . . . . .
C8 C 0.9990(3) 0.1822(2) 0.4235(2) 0.0604(7) Uani 1 1 d . . . . .
C9 C 1.1450(4) 0.1172(3) 0.3950(3) 0.0774(9) Uani 1 1 d . . . . .
H9 H 1.166010 0.050703 0.348473 0.093 Uiso 1 1 calc R . . . .
C10 C 1.2577(4) 0.1496(4) 0.4344(3) 0.0875(10) Uani 1 1 d . . . . .
H10 H 1.353965 0.104071 0.415911 0.105 Uiso 1 1 calc R . . . .
C11 C 1.2283(4) 0.2498(3) 0.5013(3) 0.0824(9) Uani 1 1 d . . . . .
H11 H 1.305134 0.272139 0.526742 0.099 Uiso 1 1 calc R . . . .
C12 C 1.0857(3) 0.3172(3) 0.5309(2) 0.0682(8) Uani 1 1 d . . . . .
H12 H 1.066101 0.385245 0.575148 0.082 Uiso 1 1 calc R . . . .
C13 C 0.9721(3) 0.2818(2) 0.4935(2) 0.0561(7) Uani 1 1 d . . . . .
C14 C 0.7347(3) 0.4714(2) 0.3319(2) 0.0549(7) Uani 1 1 d . . . . .
C15 C 0.5933(3) 0.6434(2) 0.1937(3) 0.0703(8) Uani 1 1 d . . . . .
H15 H 0.689438 0.654453 0.175620 0.084 Uiso 1 1 calc R . . . .
C16 C 0.4903(4) 0.7640(3) 0.2369(3) 0.0906(10) Uani 1 1 d . . . . .
H16A H 0.396789 0.752428 0.261437 0.109 Uiso 1 1 calc R . . . .
H16B H 0.530488 0.784018 0.304572 0.109 Uiso 1 1 calc R . . . .
C17 C 0.4671(5) 0.8720(3) 0.1416(3) 0.1013(12) Uani 1 1 d . . . . .
H17A H 0.397412 0.946568 0.170504 0.122 Uiso 1 1 calc R . . . .
H17B H 0.558879 0.889053 0.122237 0.122 Uiso 1 1 calc R . . . .
C18 C 0.4114(4) 0.8418(3) 0.0332(3) 0.0993(12) Uani 1 1 d . . . . .
H18A H 0.400693 0.910656 -0.027471 0.119 Uiso 1 1 calc R . . . .
H18B H 0.315907 0.831478 0.051086 0.119 Uiso 1 1 calc R . . . .
C19 C 0.5160(5) 0.7224(3) -0.0119(3) 0.1071(13) Uani 1 1 d . . . . .
H19A H 0.475968 0.702483 -0.079744 0.128 Uiso 1 1 calc R . . . .
H19B H 0.608873 0.735241 -0.036371 0.128 Uiso 1 1 calc R . . . .
C20 C 0.5400(4) 0.6144(3) 0.0830(3) 0.0821(9) Uani 1 1 d . . . . .
H20A H 0.448914 0.595889 0.101041 0.099 Uiso 1 1 calc R . . . .
H20B H 0.611192 0.540682 0.054054 0.099 Uiso 1 1 calc R . . . .
C21 C 0.7737(3) 0.4173(2) 0.6149(2) 0.0535(6) Uani 1 1 d . . . . .
C22 C 0.8462(3) 0.3807(2) 0.7271(2) 0.0538(6) Uani 1 1 d . . . . .
C23 C 0.8344(3) 0.4501(2) 0.8174(2) 0.0630(7) Uani 1 1 d . . . . .
H23 H 0.786349 0.535456 0.817775 0.076 Uiso 1 1 calc R . . . .
C24 C 0.9094(3) 0.3686(2) 0.9131(2) 0.0594(7) Uani 1 1 d . . . . .
C25 C 0.9331(4) 0.3802(3) 1.0295(3) 0.0771(9) Uani 1 1 d . . . . .
H25 H 0.897533 0.457302 1.060550 0.093 Uiso 1 1 calc R . . . .
C26 C 1.0098(4) 0.2755(3) 1.0972(3) 0.0866(10) Uani 1 1 d . . . . .
H26 H 1.027877 0.282163 1.174547 0.104 Uiso 1 1 calc R . . . .
C27 C 1.0608(4) 0.1601(3) 1.0523(3) 0.0932(11) Uani 1 1 d . . . . .
H27 H 1.111638 0.090570 1.100647 0.112 Uiso 1 1 calc R . . . .
C28 C 1.0385(4) 0.1451(3) 0.9378(3) 0.0838(10) Uani 1 1 d . . . . .
H28 H 1.072830 0.067549 0.907514 0.101 Uiso 1 1 calc R . . . .
C29 C 0.9625(3) 0.2515(3) 0.8714(2) 0.0616(7) Uani 1 1 d . . . . .
N1 N 0.8233(2) 0.35037(17) 0.51976(17) 0.0524(5) Uani 1 1 d . . . . .
N2 N 0.6093(3) 0.5406(2) 0.2851(2) 0.0734(7) Uani 1 1 d . . . . .
H2 H 0.531434 0.523142 0.310794 0.088 Uiso 1 1 calc R . . . .
O1 O 0.8528(2) 0.48586(17) 0.30337(17) 0.0725(6) Uani 1 1 d . . . . .
O2 O 0.6576(2) 0.50567(15) 0.61117(16) 0.0658(5) Uani 1 1 d . . . . .
O3 O 0.9256(2) 0.25668(15) 0.75639(15) 0.0637(5) 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
C2 C1 H1 107.6 . .
C2 C1 C14 113.5(2) . .
C14 C1 H1 107.6 . .
N1 C1 H1 107.6 . .
N1 C1 C2 109.36(19) . .
N1 C1 C14 110.8(2) . .
C3 C2 C1 119.8(2) . .
C3 C2 C7 120.4(3) . .
C7 C2 C1 119.8(3) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(3) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.2(3) . .
C6 C5 H5 119.4 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.4(3) . .
C7 C6 H6 119.8 . .
C2 C7 C6 118.5(3) . .
C2 C7 C8 118.5(2) . .
C6 C7 C8 123.1(3) . .
C9 C8 C7 123.0(3) . .
C9 C8 C13 117.5(3) . .
C13 C8 C7 119.5(2) . .
C8 C9 H9 119.4 . .
C10 C9 C8 121.3(3) . .
C10 C9 H9 119.4 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.1(3) . .
C11 C10 H10 119.9 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.5(3) . .
C12 C11 H11 119.7 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.1(3) . .
C13 C12 H12 120.4 . .
C8 C13 N1 117.5(3) . .
C12 C13 C8 121.4(3) . .
C12 C13 N1 121.0(2) . .
N2 C14 C1 114.0(2) . .
O1 C14 C1 121.8(2) . .
O1 C14 N2 124.2(2) . .
C16 C15 H15 108.3 . .
C20 C15 H15 108.3 . .
C20 C15 C16 110.9(2) . .
N2 C15 H15 108.3 . .
N2 C15 C16 110.3(2) . .
N2 C15 C20 110.8(2) . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C17 C16 C15 111.4(3) . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C18 C17 C16 110.8(3) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 C19 110.8(3) . .
H18A C18 H18B 108.1 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C20 C19 C18 110.6(3) . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C15 C20 C19 111.9(3) . .
C15 C20 H20A 109.2 . .
C15 C20 H20B 109.2 . .
C19 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
N1 C21 C22 121.7(2) . .
O2 C21 C22 117.8(2) . .
O2 C21 N1 120.2(2) . .
C23 C22 C21 128.4(2) . .
C23 C22 O3 111.2(2) . .
O3 C22 C21 119.9(2) . .
C22 C23 H23 126.3 . .
C22 C23 C24 107.5(2) . .
C24 C23 H23 126.3 . .
C25 C24 C23 136.1(3) . .
C29 C24 C23 105.2(2) . .
C29 C24 C25 118.6(3) . .
C24 C25 H25 120.7 . .
C26 C25 C24 118.6(3) . .
C26 C25 H25 120.7 . .
C25 C26 H26 119.5 . .
C25 C26 C27 121.0(3) . .
C27 C26 H26 119.5 . .
C26 C27 H27 119.0 . .
C28 C27 C26 121.9(3) . .
C28 C27 H27 119.0 . .
C27 C28 H28 122.0 . .
C29 C28 C27 116.0(3) . .
C29 C28 H28 122.0 . .
C28 C29 C24 123.8(3) . .
C28 C29 O3 125.4(3) . .
O3 C29 C24 110.8(2) . .
C13 N1 C1 117.1(2) . .
C21 N1 C1 116.5(2) . .
C21 N1 C13 125.5(2) . .
C14 N2 C15 125.1(2) . .
C14 N2 H2 117.4 . .
C15 N2 H2 117.4 . .
C29 O3 C22 105.26(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9800 .
C1 C2 1.515(3) .
C1 C14 1.539(3) .
C1 N1 1.464(3) .
C2 C3 1.382(4) .
C2 C7 1.398(4) .
C3 H3 0.9300 .
C3 C4 1.390(4) .
C4 H4 0.9300 .
C4 C5 1.371(4) .
C5 H5 0.9300 .
C5 C6 1.373(4) .
C6 H6 0.9300 .
C6 C7 1.398(4) .
C7 C8 1.471(4) .
C8 C9 1.399(4) .
C8 C13 1.401(4) .
C9 H9 0.9300 .
C9 C10 1.372(5) .
C10 H10 0.9300 .
C10 C11 1.381(5) .
C11 H11 0.9300 .
C11 C12 1.382(4) .
C12 H12 0.9300 .
C12 C13 1.389(4) .
C13 N1 1.427(3) .
C14 N2 1.329(3) .
C14 O1 1.219(3) .
C15 H15 0.9800 .
C15 C16 1.519(4) .
C15 C20 1.506(4) .
C15 N2 1.455(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.518(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.502(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.523(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.515(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.463(3) .
C21 N1 1.365(3) .
C21 O2 1.242(3) .
C22 C23 1.342(3) .
C22 O3 1.386(3) .
C23 H23 0.9300 .
C23 C24 1.429(4) .
C24 C25 1.396(4) .
C24 C29 1.385(4) .
C25 H25 0.9300 .
C25 C26 1.370(4) .
C26 H26 0.9300 .
C26 C27 1.383(4) .
C27 H27 0.9300 .
C27 C28 1.381(4) .
C28 H28 0.9300 .
C28 C29 1.374(4) .
C29 O3 1.378(3) .
N2 H2 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
N2 H2 O2 0.86 2.08 2.932(3) 173.2 2_666
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
C1 C2 C3 C4 -178.8(2) . . . .
C1 C2 C7 C6 177.7(2) . . . .
C1 C2 C7 C8 -1.4(3) . . . .
C1 C14 N2 C15 179.8(2) . . . .
C2 C1 C14 N2 91.2(3) . . . .
C2 C1 C14 O1 -88.8(3) . . . .
C2 C1 N1 C13 49.4(3) . . . .
C2 C1 N1 C21 -141.1(2) . . . .
C2 C3 C4 C5 0.8(4) . . . .
C2 C7 C8 C9 -159.6(2) . . . .
C2 C7 C8 C13 17.9(3) . . . .
C3 C2 C7 C6 -1.9(4) . . . .
C3 C2 C7 C8 179.0(2) . . . .
C3 C4 C5 C6 -1.3(4) . . . .
C4 C5 C6 C7 0.1(4) . . . .
C5 C6 C7 C2 1.5(4) . . . .
C5 C6 C7 C8 -179.5(2) . . . .
C6 C7 C8 C9 21.3(4) . . . .
C6 C7 C8 C13 -161.1(2) . . . .
C7 C2 C3 C4 0.8(4) . . . .
C7 C8 C9 C10 177.7(3) . . . .
C7 C8 C13 C12 -176.0(2) . . . .
C7 C8 C13 N1 0.6(3) . . . .
C8 C9 C10 C11 -1.4(5) . . . .
C8 C13 N1 C1 -36.0(3) . . . .
C8 C13 N1 C21 155.5(2) . . . .
C9 C8 C13 C12 1.7(4) . . . .
C9 C8 C13 N1 178.2(2) . . . .
C9 C10 C11 C12 1.0(5) . . . .
C10 C11 C12 C13 0.8(4) . . . .
C11 C12 C13 C8 -2.2(4) . . . .
C11 C12 C13 N1 -178.6(2) . . . .
C12 C13 N1 C1 140.5(2) . . . .
C12 C13 N1 C21 -28.0(3) . . . .
C13 C8 C9 C10 0.1(4) . . . .
C14 C1 C2 C3 -86.4(3) . . . .
C14 C1 C2 C7 93.9(3) . . . .
C14 C1 N1 C13 -76.5(3) . . . .
C14 C1 N1 C21 93.1(3) . . . .
C15 C16 C17 C18 56.4(4) . . . .
C16 C15 C20 C19 54.6(4) . . . .
C16 C15 N2 C14 -120.6(3) . . . .
C16 C17 C18 C19 -57.1(4) . . . .
C17 C18 C19 C20 56.6(4) . . . .
C18 C19 C20 C15 -55.6(4) . . . .
C20 C15 C16 C17 -54.8(4) . . . .
C20 C15 N2 C14 116.3(3) . . . .
C21 C22 C23 C24 172.0(2) . . . .
C21 C22 O3 C29 -172.4(2) . . . .
C22 C21 N1 C1 160.6(2) . . . .
C22 C21 N1 C13 -30.9(4) . . . .
C22 C23 C24 C25 -177.3(3) . . . .
C22 C23 C24 C29 -0.2(3) . . . .
C23 C22 O3 C29 0.5(3) . . . .
C23 C24 C25 C26 177.8(3) . . . .
C23 C24 C29 C28 -178.2(3) . . . .
C23 C24 C29 O3 0.5(3) . . . .
C24 C25 C26 C27 -1.1(5) . . . .
C24 C29 O3 C22 -0.6(3) . . . .
C25 C24 C29 C28 -0.4(5) . . . .
C25 C24 C29 O3 178.2(2) . . . .
C25 C26 C27 C28 0.7(6) . . . .
C26 C27 C28 C29 -0.1(5) . . . .
C27 C28 C29 C24 0.0(5) . . . .
C27 C28 C29 O3 -178.5(3) . . . .
C28 C29 O3 C22 178.0(3) . . . .
C29 C24 C25 C26 1.0(4) . . . .
N1 C1 C2 C3 149.2(2) . . . .
N1 C1 C2 C7 -30.4(3) . . . .
N1 C1 C14 N2 -145.3(2) . . . .
N1 C1 C14 O1 34.7(3) . . . .
N1 C21 C22 C23 162.3(3) . . . .
N1 C21 C22 O3 -26.1(4) . . . .
N2 C15 C16 C17 -177.9(3) . . . .
N2 C15 C20 C19 177.5(3) . . . .
O1 C14 N2 C15 -0.2(5) . . . .
O2 C21 C22 C23 -23.6(4) . . . .
O2 C21 C22 O3 148.0(2) . . . .
O2 C21 N1 C1 -13.4(3) . . . .
O2 C21 N1 C13 155.1(2) . . . .
O3 C22 C23 C24 -0.2(3) . . . .
