#------------------------------------------------------------------------------
#$Date: 2023-10-25 23:55:11 +0200 (Wed 25 de Oct de 2023) $
#$Revision: 287112 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/22/7132262.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_7132262
loop_
_publ_author_name
'Reddy, Mokilla Ramachandra'
'Eerappa , Rajakumara'
'Gedu, Satyanarayana'
_publ_section_title
;
 Transition Metal-Free and Temperature Dependent One-Pot Access to
 Phenanthrene-Fused Heterocycles via 1,3-Dipolar Cycloaddition Pathway
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04473D
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H22 N2 O4'
_chemical_formula_sum            'C26 H22 N2 O4'
_chemical_formula_weight         426.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.324(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0990(9)
_cell_length_b                   16.0302(11)
_cell_length_c                   10.1789(6)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.54
_cell_volume                     2137.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.292
_diffrn_reflns_theta_min         2.541
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       'In DCM and hexane'
_exptl_crystal_recrystallization_method DCM/Hexane
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0364
_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)+(0.0461P)²+0.2303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4010
_reflns_number_total             4684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04473d2.cif
_cod_data_source_block           3ea
_cod_database_code               7132262
_shelx_shelxl_version_number     2019/1
_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   0.956
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
_olex2_exptl_crystal_mounting_method 'Mounted on nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
O1 O 0.69166(16) 0.65050(13) 0.7600(2) 0.0686(5) Uani 1 1 d . . . . .
N2 N 0.39313(15) 0.35533(12) 0.38987(18) 0.0458(4) Uani 1 1 d . . . . .
O3 O 0.67509(17) 0.37446(13) 0.6626(3) 0.0863(7) Uani 1 1 d . . . . .
O4 O 0.56284(14) 0.27280(11) 0.69927(17) 0.0551(4) Uani 1 1 d . . . . .
O5 O 0.40543(15) 0.74386(11) 0.52109(19) 0.0614(5) Uani 1 1 d . . . . .
N1 N 0.45960(15) 0.31644(11) 0.47076(19) 0.0454(4) Uani 1 1 d . . . . .
C1 C 0.4678(3) 0.05622(18) 0.4483(3) 0.0822(10) Uani 1 1 d . . . . .
H1 H 0.469003 -0.001651 0.441899 0.099 Uiso 1 1 calc R U . . .
C2 C 0.5563(3) 0.10075(17) 0.4315(3) 0.0714(8) Uani 1 1 d . . . . .
H2 H 0.617099 0.072881 0.414809 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5554(2) 0.18736(15) 0.4393(3) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.614794 0.218056 0.426913 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4638(2) 0.22664(13) 0.4659(2) 0.0468(5) Uani 1 1 d . . . . .
C5 C 0.52100(18) 0.37076(14) 0.5389(2) 0.0446(5) Uani 1 1 d . . . . .
C6 C 0.49153(17) 0.45065(13) 0.4992(2) 0.0412(5) Uani 1 1 d . . . . .
C7 C 0.51690(17) 0.53546(14) 0.5398(2) 0.0423(5) Uani 1 1 d . . . . .
C8 C 0.59625(19) 0.54975(15) 0.6301(2) 0.0478(5) Uani 1 1 d . . . . .
H8 H 0.636382 0.505616 0.659536 0.057 Uiso 1 1 calc R U . . .
C9 C 0.61439(19) 0.62905(16) 0.6748(2) 0.0511(6) Uani 1 1 d . . . . .
C10 C 0.7519(3) 0.5850(2) 0.8121(3) 0.0761(9) Uani 1 1 d . . . . .
H10A H 0.709539 0.548161 0.862298 0.114 Uiso 1 1 calc R U . . .
H10B H 0.804219 0.607900 0.867871 0.114 Uiso 1 1 calc R U . . .
H10C H 0.782859 0.554616 0.741531 0.114 Uiso 1 1 calc R U . . .
C11 C 0.55130(19) 0.69396(15) 0.6369(2) 0.0516(6) Uani 1 1 d . . . . .
H11 H 0.562270 0.747122 0.670731 0.062 Uiso 1 1 calc R U . . .
C12 C 0.47269(19) 0.68065(15) 0.5499(2) 0.0472(5) Uani 1 1 d . . . . .
C13 C 0.45595(17) 0.60175(14) 0.4895(2) 0.0422(5) Uani 1 1 d . . . . .
C14 C 0.38137(17) 0.58652(15) 0.3821(2) 0.0427(5) Uani 1 1 d . . . . .
C15 C 0.33319(19) 0.65071(15) 0.3093(2) 0.0514(6) Uani 1 1 d . . . . .
H15 H 0.345467 0.706068 0.331746 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2689(2) 0.63304(18) 0.2066(2) 0.0557(6) Uani 1 1 d . . . . .
H16 H 0.238311 0.676720 0.160915 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2483(2) 0.55211(17) 0.1692(2) 0.0547(6) Uani 1 1 d . . . . .
H17 H 0.203765 0.541300 0.099775 0.066 Uiso 1 1 calc R U . . .
C18 C 0.29432(19) 0.48779(17) 0.2355(2) 0.0505(6) Uani 1 1 d . . . . .
H18 H 0.281660 0.433046 0.209915 0.061 Uiso 1 1 calc R U . . .
C19 C 0.36014(17) 0.50366(15) 0.3412(2) 0.0421(5) Uani 1 1 d . . . . .
C20 C 0.41232(16) 0.43643(14) 0.4080(2) 0.0411(5) Uani 1 1 d . . . . .
C21 C 0.3773(3) 0.0965(2) 0.4745(3) 0.0770(9) Uani 1 1 d . . . . .
H21 H 0.317818 0.065861 0.486053 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3749(2) 0.18243(17) 0.4835(3) 0.0591(6) Uani 1 1 d . . . . .
H22 H 0.314081 0.210002 0.501295 0.071 Uiso 1 1 calc R U . . .
C23 C 0.59498(19) 0.34104(15) 0.6388(3) 0.0515(6) Uani 1 1 d . . . . .
C24 C 0.6341(3) 0.2324(2) 0.7888(3) 0.0705(8) Uani 1 1 d . . . . .
H24A H 0.645041 0.266790 0.866035 0.085 Uiso 1 1 calc R U . . .
H24B H 0.699312 0.223829 0.746092 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5889(3) 0.1516(2) 0.8263(4) 0.0889(11) Uani 1 1 d . . . . .
H25A H 0.522567 0.160672 0.863165 0.133 Uiso 1 1 calc R U . . .
H25B H 0.632007 0.124746 0.890119 0.133 Uiso 1 1 calc R U . . .
H25C H 0.582812 0.116737 0.749929 0.133 Uiso 1 1 calc R U . . .
C26 C 0.4047(3) 0.81447(18) 0.6059(3) 0.0744(9) Uani 1 1 d . . . . .
H26A H 0.402670 0.796093 0.695654 0.112 Uiso 1 1 calc R U . . .
H26B H 0.345684 0.848016 0.587279 0.112 Uiso 1 1 calc R U . . .
H26C H 0.465317 0.846909 0.592109 0.112 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
C9 O1 C10 117.3(2) . . ?
C20 N2 N1 104.20(18) . . ?
C23 O4 C24 117.0(2) . . ?
C12 O5 C26 117.6(2) . . ?
N2 N1 C4 117.74(19) . . ?
N2 N1 C5 112.99(17) . . ?
C5 N1 C4 129.0(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C21 120.5(3) . . ?
C21 C1 H1 119.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 N1 119.6(2) . . ?
C22 C4 N1 118.5(2) . . ?
C22 C4 C3 121.8(2) . . ?
N1 C5 C6 106.0(2) . . ?
N1 C5 C23 121.6(2) . . ?
C6 C5 C23 132.3(2) . . ?
C5 C6 C7 135.3(2) . . ?
C5 C6 C20 104.1(2) . . ?
C20 C6 C7 120.26(19) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C13 121.8(2) . . ?
C13 C7 C6 117.87(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
O1 C9 C11 115.2(2) . . ?
C8 C9 O1 124.6(2) . . ?
C8 C9 C11 120.2(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 119.7 . . ?
C12 C11 C9 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
O5 C12 C13 117.8(2) . . ?
C11 C12 O5 120.1(2) . . ?
C11 C12 C13 122.1(2) . . ?
C7 C13 C14 120.58(19) . . ?
C12 C13 C7 115.1(2) . . ?
C12 C13 C14 124.36(19) . . ?
C15 C14 C13 123.8(2) . . ?
C15 C14 C19 116.2(2) . . ?
C19 C14 C13 119.87(19) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C20 118.0(2) . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 C20 121.0(2) . . ?
N2 C20 C6 112.69(19) . . ?
N2 C20 C19 125.0(2) . . ?
C6 C20 C19 122.3(2) . . ?
C1 C21 H21 120.0 . . ?
C1 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C4 C22 C21 119.0(3) . . ?
C4 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
O3 C23 O4 123.6(2) . . ?
O3 C23 C5 124.3(2) . . ?
O4 C23 C5 112.1(2) . . ?
O4 C24 H24A 110.3 . . ?
O4 C24 H24B 110.3 . . ?
O4 C24 C25 107.2(3) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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
O1 C9 1.373(3) . ?
O1 C10 1.414(4) . ?
N2 N1 1.348(3) . ?
N2 C20 1.337(3) . ?
O3 C23 1.202(3) . ?
O4 C23 1.325(3) . ?
O4 C24 1.453(3) . ?
O5 C12 1.373(3) . ?
O5 C26 1.424(3) . ?
N1 C4 1.441(3) . ?
N1 C5 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C1 C21 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 C22 1.375(4) . ?
C5 C6 1.397(3) . ?
C5 C23 1.479(3) . ?
C6 C7 1.459(3) . ?
C6 C20 1.407(3) . ?
C7 C8 1.402(3) . ?
C7 C13 1.423(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(3) . ?
C9 C11 1.382(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C12 C13 1.423(3) . ?
C13 C14 1.482(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.419(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(3) . ?
C19 C20 1.444(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.476(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
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
O1 C9 C11 C12 178.6(2) . . . . ?
N2 N1 C4 C3 123.0(2) . . . . ?
N2 N1 C4 C22 -54.7(3) . . . . ?
N2 N1 C5 C6 0.2(3) . . . . ?
N2 N1 C5 C23 176.3(2) . . . . ?
O5 C12 C13 C7 -169.7(2) . . . . ?
O5 C12 C13 C14 10.2(3) . . . . ?
N1 N2 C20 C6 0.6(2) . . . . ?
N1 N2 C20 C19 179.57(19) . . . . ?
N1 C4 C22 C21 177.7(3) . . . . ?
N1 C5 C6 C7 173.0(2) . . . . ?
N1 C5 C6 C20 0.1(2) . . . . ?
N1 C5 C23 O3 148.4(3) . . . . ?
N1 C5 C23 O4 -31.5(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C21 C22 C4 0.1(5) . . . . ?
C2 C1 C21 C22 0.3(5) . . . . ?
C2 C3 C4 N1 -178.1(2) . . . . ?
C2 C3 C4 C22 -0.5(4) . . . . ?
C3 C4 C22 C21 0.1(4) . . . . ?
C4 N1 C5 C6 173.9(2) . . . . ?
C4 N1 C5 C23 -10.0(4) . . . . ?
C5 N1 C4 C3 -50.5(3) . . . . ?
C5 N1 C4 C22 131.8(3) . . . . ?
C5 C6 C7 C8 8.4(4) . . . . ?
C5 C6 C7 C13 -168.9(2) . . . . ?
C5 C6 C20 N2 -0.4(2) . . . . ?
C5 C6 C20 C19 -179.5(2) . . . . ?
C6 C5 C23 O3 -36.7(5) . . . . ?
C6 C5 C23 O4 143.4(3) . . . . ?
C6 C7 C8 C9 -175.2(2) . . . . ?
C6 C7 C13 C12 169.5(2) . . . . ?
C6 C7 C13 C14 -10.4(3) . . . . ?
C7 C6 C20 N2 -174.64(19) . . . . ?
C7 C6 C20 C19 6.3(3) . . . . ?
C7 C8 C9 O1 -178.0(2) . . . . ?
C7 C8 C9 C11 3.6(4) . . . . ?
C7 C13 C14 C15 -166.9(2) . . . . ?
C7 C13 C14 C19 8.7(3) . . . . ?
C8 C7 C13 C12 -7.8(3) . . . . ?
C8 C7 C13 C14 172.3(2) . . . . ?
C8 C9 C11 C12 -2.9(4) . . . . ?
C9 C11 C12 O5 174.7(2) . . . . ?
C9 C11 C12 C13 -3.6(3) . . . . ?
C10 O1 C9 C8 -4.7(4) . . . . ?
C10 O1 C9 C11 173.7(2) . . . . ?
C11 C12 C13 C7 8.6(3) . . . . ?
C11 C12 C13 C14 -171.5(2) . . . . ?
C12 C13 C14 C15 13.3(3) . . . . ?
C12 C13 C14 C19 -171.2(2) . . . . ?
C13 C7 C8 C9 2.0(3) . . . . ?
C13 C14 C15 C16 176.5(2) . . . . ?
C13 C14 C19 C18 -176.50(19) . . . . ?
C13 C14 C19 C20 0.6(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C19 C20 N2 173.0(2) . . . . ?
C14 C19 C20 C6 -8.1(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C14 C19 C20 176.50(19) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C18 C19 C20 N2 -9.9(3) . . . . ?
C18 C19 C20 C6 169.0(2) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C20 N2 N1 C4 -174.97(18) . . . . ?
C20 N2 N1 C5 -0.5(2) . . . . ?
C20 C6 C7 C8 -179.6(2) . . . . ?
C20 C6 C7 C13 3.1(3) . . . . ?
C21 C1 C2 C3 -0.7(5) . . . . ?
C23 O4 C24 C25 -170.6(3) . . . . ?
C23 C5 C6 C7 -2.5(5) . . . . ?
C23 C5 C6 C20 -175.4(2) . . . . ?
C24 O4 C23 O3 -6.7(4) . . . . ?
C24 O4 C23 C5 173.2(2) . . . . ?
C26 O5 C12 C11 -15.0(4) . . . . ?
C26 O5 C12 C13 163.4(2) . . . . ?
