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#$Date: 2022-06-23 10:13:53 +0300 (Thu, 23 Jun 2022) $
#$Revision: 276164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/54/8105458.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_8105458
loop_
_publ_author_name
'Li, Xue'
'Chen, Chao'
'Zhang, Mei-Hang'
'Wang, Jin-Min'
'Feng, Fu-Min'
_publ_section_title
;
 Crystal structure of
 phenyl(1,3,4a-triphenyl-4a,5,6,10b-tetrahydro-1H-[1,4]oxazino[2,3-c]quinolin-5-yl)methanone,
 C36H28N2O2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1331
_journal_page_last               1333
_journal_paper_doi               10.1515/ncrs-2020-0303
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C36 H28 N2 O2'
_chemical_formula_sum            'C36 H28 N2 O2'
_chemical_formula_weight         520.60
_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-2018/3
_cell_angle_alpha                95.822(2)
_cell_angle_beta                 105.907(2)
_cell_angle_gamma                102.404(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6248(18)
_cell_length_b                   10.848(2)
_cell_length_c                   14.099(3)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.26
_cell_volume                     1362.4(5)
_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-2018/3 (Sheldrick, 2018)'
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9573
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.262
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0497
_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)+(0.0550P)²+0.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3228
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0303_suppl.cif
_cod_data_source_block           123
_cod_database_code               8105458
_shelx_shelxl_version_number     2018/3
_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   0.982
_shelx_estimated_absorpt_t_max   0.986
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 1.0418(2) 1.15123(17) 0.30480(14) 0.0359(5) Uani 1 1 d . . . . .
C2 C 1.0279(2) 1.23880(19) 0.23980(15) 0.0463(5) Uani 1 1 d . . . . .
H2 H 1.046052 1.223238 0.178775 0.056 Uiso 1 1 calc R U . . .
C3 C 0.9874(3) 1.3486(2) 0.26547(18) 0.0582(6) Uani 1 1 d . . . . .
H3 H 0.978626 1.407067 0.221616 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9596(3) 1.3730(2) 0.35519(19) 0.0626(7) Uani 1 1 d . . . . .
H4 H 0.930984 1.446918 0.371662 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9744(3) 1.2877(2) 0.42005(17) 0.0582(6) Uani 1 1 d . . . . .
H5 H 0.957256 1.304588 0.481272 0.070 Uiso 1 1 calc R U . . .
C6 C 1.0145(2) 1.1765(2) 0.39554(15) 0.0467(5) Uani 1 1 d . . . . .
H6 H 1.023263 1.118688 0.439883 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1596(2) 0.97874(18) 0.34960(14) 0.0369(5) Uani 1 1 d . . . . .
H7 H 1.218909 1.028042 0.410983 0.044 Uiso 1 1 calc R U . . .
C8 C 1.15207(19) 0.85346(17) 0.33514(13) 0.0331(4) Uani 1 1 d . . . . .
C9 C 0.93683(19) 0.82526(17) 0.19523(13) 0.0330(4) Uani 1 1 d . . . . .
C10 C 1.0112(2) 0.95972(17) 0.17917(13) 0.0346(4) Uani 1 1 d . . . . .
H10 H 0.933415 0.996761 0.141375 0.041 Uiso 1 1 calc R U . . .
C11 C 1.2436(2) 0.78735(18) 0.40250(14) 0.0364(5) Uani 1 1 d . . . . .
C12 C 1.2355(2) 0.6590(2) 0.37511(17) 0.0535(6) Uani 1 1 d . . . . .
H12 H 1.172505 0.615042 0.312852 0.064 Uiso 1 1 calc R U . . .
C13 C 1.3198(3) 0.5954(2) 0.4390(2) 0.0741(8) Uani 1 1 d . . . . .
H13 H 1.312173 0.509125 0.419541 0.089 Uiso 1 1 calc R U . . .
C14 C 1.4135(3) 0.6576(3) 0.5298(2) 0.0742(8) Uani 1 1 d . . . . .
H14 H 1.470081 0.614092 0.572151 0.089 Uiso 1 1 calc R U . . .
C15 C 1.4245(3) 0.7847(3) 0.55912(17) 0.0651(7) Uani 1 1 d . . . . .
H15 H 1.488732 0.827492 0.621391 0.078 Uiso 1 1 calc R U . . .
C16 C 1.3406(2) 0.8490(2) 0.49634(15) 0.0511(6) Uani 1 1 d . . . . .
H16 H 1.348696 0.935141 0.516954 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8248(2) 0.83210(18) 0.25186(13) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.7252(2) 0.9084(2) 0.22879(16) 0.0508(6) Uani 1 1 d . . . . .
H18 H 0.732003 0.961531 0.181570 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6157(3) 0.9056(3) 0.2759(2) 0.0683(7) Uani 1 1 d . . . . .
H19 H 0.548975 0.956397 0.259877 0.082 Uiso 1 1 calc R U . . .
C20 C 0.6059(3) 0.8280(3) 0.3463(2) 0.0733(8) Uani 1 1 d . . . . .
H20 H 0.531987 0.825872 0.377411 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7043(3) 0.7542(3) 0.37060(17) 0.0657(7) Uani 1 1 d . . . . .
H21 H 0.697948 0.702403 0.418739 0.079 Uiso 1 1 calc R U . . .
C22 C 0.8135(2) 0.7559(2) 0.32397(15) 0.0487(5) Uani 1 1 d . . . . .
H22 H 0.880182 0.705366 0.341186 0.058 Uiso 1 1 calc R U . . .
C23 C 1.0974(2) 0.83675(18) 0.05483(14) 0.0379(5) Uani 1 1 d . . . . .
C24 C 1.2031(2) 0.8255(2) 0.00618(15) 0.0491(5) Uani 1 1 d . . . . .
H24 H 1.191612 0.749100 -0.035064 0.059 Uiso 1 1 calc R U . . .
C25 C 1.3242(3) 0.9265(2) 0.01866(19) 0.0647(7) Uani 1 1 d . . . . .
H25 H 1.393638 0.918177 -0.014680 0.078 Uiso 1 1 calc R U . . .
C26 C 1.3435(3) 1.0401(2) 0.08032(19) 0.0672(7) Uani 1 1 d . . . . .
H26 H 1.423817 1.109200 0.087124 0.081 Uiso 1 1 calc R U . . .
C27 C 1.2429(2) 1.0498(2) 0.13144(16) 0.0504(6) Uani 1 1 d . . . . .
H27 H 1.257756 1.125328 0.174715 0.060 Uiso 1 1 calc R U . . .
C28 C 1.1196(2) 0.94990(18) 0.12024(14) 0.0368(5) Uani 1 1 d . . . . .
C29 C 0.8661(2) 0.73639(17) 0.09136(13) 0.0359(4) Uani 1 1 d . . . . .
H29 H 0.784955 0.768831 0.052087 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8005(2) 0.59670(19) 0.09921(14) 0.0410(5) Uani 1 1 d . . . . .
C31 C 0.6562(2) 0.55696(19) 0.12158(14) 0.0441(5) Uani 1 1 d . . . . .
C32 C 0.6301(3) 0.4458(2) 0.16224(17) 0.0587(6) Uani 1 1 d . . . . .
H32 H 0.701031 0.398341 0.173511 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4998(3) 0.4057(3) 0.1859(2) 0.0751(8) Uani 1 1 d . . . . .
H33 H 0.483577 0.331616 0.213484 0.090 Uiso 1 1 calc R U . . .
C34 C 0.3935(3) 0.4748(3) 0.1690(2) 0.0793(8) Uani 1 1 d . . . . .
H34 H 0.306045 0.447665 0.185511 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4170(3) 0.5839(3) 0.12767(18) 0.0665(7) Uani 1 1 d . . . . .
H35 H 0.345064 0.630358 0.115871 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5475(2) 0.6248(2) 0.10359(15) 0.0518(6) Uani 1 1 d . . . . .
H36 H 0.562457 0.698343 0.075133 0.062 Uiso 1 1 calc R U . . .
N1 N 1.08341(17) 1.03895(14) 0.27766(11) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.97297(17) 0.73581(15) 0.03688(11) 0.0432(4) Uani 1 1 d . . . . .
H2A H 0.958820 0.670732 -0.008101 0.052 Uiso 1 1 calc R U . . .
O1 O 0.86915(16) 0.51749(13) 0.08555(11) 0.0539(4) Uani 1 1 d . . . . .
O2 O 1.05331(13) 0.77224(11) 0.24903(9) 0.0354(3) 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 C6 118.97(18) . .
C2 C1 N1 119.60(17) . .
C6 C1 N1 121.42(17) . .
C3 C2 C1 120.1(2) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 120.7(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 120.0(2) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 N1 123.31(17) . .
C8 C7 H7 118.3 . .
N1 C7 H7 118.3 . .
C7 C8 O2 120.99(17) . .
C7 C8 C11 125.88(17) . .
O2 C8 C11 113.11(15) . .
O2 C9 C17 110.91(14) . .
O2 C9 C10 107.68(14) . .
C17 C9 C10 111.44(15) . .
O2 C9 C29 105.35(14) . .
C17 C9 C29 112.77(14) . .
C10 C9 C29 108.39(14) . .
N1 C10 C28 112.63(15) . .
N1 C10 C9 107.31(14) . .
C28 C10 C9 110.39(14) . .
N1 C10 H10 108.8 . .
C28 C10 H10 108.8 . .
C9 C10 H10 108.8 . .
C12 C11 C16 117.23(19) . .
C12 C11 C8 120.63(18) . .
C16 C11 C8 122.13(18) . .
C13 C12 C11 120.9(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 120.7(2) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.9(2) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 120.0(2) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 121.2(2) . .
C15 C16 H16 119.4 . .
C11 C16 H16 119.4 . .
C22 C17 C18 118.37(19) . .
C22 C17 C9 120.36(18) . .
C18 C17 C9 121.15(18) . .
C19 C18 C17 120.3(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.1(2) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 120.1(2) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.8(2) . .
C21 C22 H22 119.6 . .
C17 C22 H22 119.6 . .
N2 C23 C24 119.13(18) . .
N2 C23 C28 121.70(17) . .
C24 C23 C28 119.17(18) . .
C25 C24 C23 120.5(2) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 120.4(2) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.2(2) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 121.7(2) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C27 C28 C23 118.94(18) . .
C27 C28 C10 121.42(18) . .
C23 C28 C10 119.63(16) . .
N2 C29 C30 107.63(15) . .
N2 C29 C9 111.84(14) . .
C30 C29 C9 112.82(15) . .
N2 C29 H29 108.1 . .
C30 C29 H29 108.1 . .
C9 C29 H29 108.1 . .
O1 C30 C31 120.13(18) . .
O1 C30 C29 118.21(18) . .
C31 C30 C29 121.65(17) . .
C36 C31 C32 118.8(2) . .
C36 C31 C30 123.34(19) . .
C32 C31 C30 117.9(2) . .
C33 C32 C31 120.4(2) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 120.4(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 119.9(2) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 120.1(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 120.5(2) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C7 N1 C1 121.23(15) . .
C7 N1 C10 114.87(15) . .
C1 N1 C10 121.28(15) . .
C23 N2 C29 121.98(15) . .
C23 N2 H2A 119.0 . .
C29 N2 H2A 119.0 . .
C8 O2 C9 114.09(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(3) .
C1 C6 1.387(3) .
C1 N1 1.410(2) .
C2 C3 1.376(3) .
C2 H2 0.9300 .
C3 C4 1.375(3) .
C3 H3 0.9300 .
C4 C5 1.368(3) .
C4 H4 0.9300 .
C5 C6 1.383(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.337(3) .
C7 N1 1.388(2) .
C7 H7 0.9300 .
C8 O2 1.394(2) .
C8 C11 1.464(3) .
C9 O2 1.436(2) .
C9 C17 1.516(2) .
C9 C10 1.549(2) .
C9 C29 1.557(2) .
C10 N1 1.457(2) .
C10 C28 1.515(2) .
C10 H10 0.9800 .
C11 C12 1.386(3) .
C11 C16 1.394(3) .
C12 C13 1.383(3) .
C12 H12 0.9300 .
C13 C14 1.355(3) .
C13 H13 0.9300 .
C14 C15 1.371(3) .
C14 H14 0.9300 .
C15 C16 1.378(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.386(3) .
C17 C18 1.391(3) .
C18 C19 1.388(3) .
C18 H18 0.9300 .
C19 C20 1.374(4) .
C19 H19 0.9300 .
C20 C21 1.364(4) .
C20 H20 0.9300 .
C21 C22 1.381(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N2 1.383(2) .
C23 C24 1.392(3) .
C23 C28 1.397(3) .
C24 C25 1.375(3) .
C24 H24 0.9300 .
C25 C26 1.380(3) .
C25 H25 0.9300 .
C26 C27 1.371(3) .
C26 H26 0.9300 .
C27 C28 1.384(3) .
C27 H27 0.9300 .
C29 N2 1.444(2) .
C29 C30 1.539(3) .
C29 H29 0.9800 .
C30 O1 1.222(2) .
C30 C31 1.492(3) .
C31 C36 1.387(3) .
C31 C32 1.390(3) .
C32 C33 1.377(3) .
C32 H32 0.9300 .
C33 C34 1.377(4) .
C33 H33 0.9300 .
C34 C35 1.374(4) .
C34 H34 0.9300 .
C35 C36 1.384(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N2 H2A 0.8600 .
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
C6 C1 C2 C3 -0.1(3) . . . .
N1 C1 C2 C3 179.98(19) . . . .
C1 C2 C3 C4 -0.2(3) . . . .
C2 C3 C4 C5 0.8(4) . . . .
C3 C4 C5 C6 -1.0(4) . . . .
C4 C5 C6 C1 0.7(3) . . . .
C2 C1 C6 C5 -0.1(3) . . . .
N1 C1 C6 C5 179.80(18) . . . .
N1 C7 C8 O2 -6.8(3) . . . .
N1 C7 C8 C11 171.72(17) . . . .
O2 C9 C10 N1 -63.49(17) . . . .
C17 C9 C10 N1 58.35(19) . . . .
C29 C9 C10 N1 -176.99(14) . . . .
O2 C9 C10 C28 59.59(18) . . . .
C17 C9 C10 C28 -178.57(14) . . . .
C29 C9 C10 C28 -53.91(19) . . . .
C7 C8 C11 C12 -173.93(19) . . . .
O2 C8 C11 C12 4.7(2) . . . .
C7 C8 C11 C16 6.8(3) . . . .
O2 C8 C11 C16 -174.62(16) . . . .
C16 C11 C12 C13 0.4(3) . . . .
C8 C11 C12 C13 -178.9(2) . . . .
C11 C12 C13 C14 -0.6(4) . . . .
C12 C13 C14 C15 0.3(4) . . . .
C13 C14 C15 C16 0.0(4) . . . .
C14 C15 C16 C11 -0.1(4) . . . .
C12 C11 C16 C15 -0.1(3) . . . .
C8 C11 C16 C15 179.24(19) . . . .
O2 C9 C17 C22 -20.6(2) . . . .
C10 C9 C17 C22 -140.56(17) . . . .
C29 C9 C17 C22 97.3(2) . . . .
O2 C9 C17 C18 163.36(16) . . . .
C10 C9 C17 C18 43.4(2) . . . .
C29 C9 C17 C18 -78.8(2) . . . .
C22 C17 C18 C19 -1.2(3) . . . .
C9 C17 C18 C19 174.87(18) . . . .
C17 C18 C19 C20 0.5(3) . . . .
C18 C19 C20 C21 0.5(4) . . . .
C19 C20 C21 C22 -0.6(4) . . . .
C20 C21 C22 C17 -0.2(3) . . . .
C18 C17 C22 C21 1.1(3) . . . .
C9 C17 C22 C21 -175.05(18) . . . .
N2 C23 C24 C25 176.78(19) . . . .
C28 C23 C24 C25 -3.0(3) . . . .
C23 C24 C25 C26 0.6(4) . . . .
C24 C25 C26 C27 2.0(4) . . . .
C25 C26 C27 C28 -2.2(4) . . . .
C26 C27 C28 C23 -0.2(3) . . . .
C26 C27 C28 C10 178.2(2) . . . .
N2 C23 C28 C27 -176.97(18) . . . .
C24 C23 C28 C27 2.8(3) . . . .
N2 C23 C28 C10 4.6(3) . . . .
C24 C23 C28 C10 -175.67(17) . . . .
N1 C10 C28 C27 -31.8(2) . . . .
C9 C10 C28 C27 -151.72(18) . . . .
N1 C10 C28 C23 146.63(16) . . . .
C9 C10 C28 C23 26.7(2) . . . .
O2 C9 C29 N2 -61.51(18) . . . .
C17 C9 C29 N2 177.39(15) . . . .
C10 C9 C29 N2 53.52(19) . . . .
O2 C9 C29 C30 60.01(19) . . . .
C17 C9 C29 C30 -61.1(2) . . . .
C10 C9 C29 C30 175.04(15) . . . .
N2 C29 C30 O1 18.6(2) . . . .
C9 C29 C30 O1 -105.22(19) . . . .
N2 C29 C30 C31 -160.61(16) . . . .
C9 C29 C30 C31 75.5(2) . . . .
O1 C30 C31 C36 -156.43(19) . . . .
C29 C30 C31 C36 22.8(3) . . . .
O1 C30 C31 C32 23.4(3) . . . .
C29 C30 C31 C32 -157.40(18) . . . .
C36 C31 C32 C33 -1.3(3) . . . .
C30 C31 C32 C33 178.9(2) . . . .
C31 C32 C33 C34 0.4(4) . . . .
C32 C33 C34 C35 0.4(4) . . . .
C33 C34 C35 C36 -0.4(4) . . . .
C34 C35 C36 C31 -0.5(3) . . . .
C32 C31 C36 C35 1.3(3) . . . .
C30 C31 C36 C35 -178.89(18) . . . .
C8 C7 N1 C1 153.16(18) . . . .
C8 C7 N1 C10 -8.7(3) . . . .
C2 C1 N1 C7 151.73(18) . . . .
C6 C1 N1 C7 -28.1(3) . . . .
C2 C1 N1 C10 -47.6(2) . . . .
C6 C1 N1 C10 132.55(19) . . . .
C28 C10 N1 C7 -79.26(19) . . . .
C9 C10 N1 C7 42.4(2) . . . .
C28 C10 N1 C1 118.90(18) . . . .
C9 C10 N1 C1 -119.41(17) . . . .
C24 C23 N2 C29 174.33(17) . . . .
C28 C23 N2 C29 -5.9(3) . . . .
C30 C29 N2 C23 -148.93(16) . . . .
C9 C29 N2 C23 -24.5(2) . . . .
C7 C8 O2 C9 -16.8(2) . . . .
C11 C8 O2 C9 164.47(14) . . . .
C17 C9 O2 C8 -71.34(18) . . . .
C10 C9 O2 C8 50.83(18) . . . .
C29 C9 O2 C8 166.36(13) . . . .
