#------------------------------------------------------------------------------
#$Date: 2021-09-03 23:24:29 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519006.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_4519006
loop_
_publ_author_name
'Mukhopadhyay, Arindam'
'Jindal, Swati'
'Maka, Vijay Kumar'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and
 Pyrimidylethynylated Mono- and Bis-Benzopyrans.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21113
_journal_page_last               21124
_journal_paper_doi               10.1021/acsomega.1c02948
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C72 H50 N4 O5'
_chemical_formula_weight         1051.16
_chemical_name_common            Py-MBP
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6220(10)
_cell_length_b                   14.9773(10)
_cell_length_c                   16.9507(9)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     5241.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0826
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0517
_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)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             5149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02948_si_005.cif
_cod_data_source_block           Py-MBP
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4519006
_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.
;
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'
'-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 0.40095(6) 0.61058(8) 0.49430(7) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.75794(8) 0.31122(11) 0.91791(10) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.73691(9) 0.39538(14) 0.90277(12) 0.0268(5) Uani 1 1 d . . . . .
H1 H 0.762082 0.440391 0.934389 0.032 Uiso 1 1 calc R U . . .
O2 O 0.45454(6) 0.25999(8) 0.58956(7) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.000000 0.32960(14) 0.250000 0.0337(5) Uani 1 2 d S T P . .
H3 H -0.0117(12) 0.2934(16) 0.2042(14) 0.072(9) Uiso 1 1 d . . . . .
N2 N 0.08728(9) 0.59882(13) 0.19859(11) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.68064(9) 0.42001(13) 0.84371(11) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.668470 0.479727 0.836645 0.027 Uiso 1 1 calc R U . . .
C3 C 0.64233(8) 0.35456(12) 0.79485(11) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.66290(9) 0.26636(13) 0.81038(11) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.638641 0.219880 0.779984 0.029 Uiso 1 1 calc R U . . .
C5 C 0.71982(9) 0.24926(14) 0.87156(12) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.732588 0.189966 0.881223 0.035 Uiso 1 1 calc R U . . .
C6 C 0.58456(9) 0.37531(12) 0.73053(12) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.53660(9) 0.39029(12) 0.67419(11) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.48054(8) 0.41211(12) 0.60723(11) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.46709(8) 0.50206(12) 0.58474(11) 0.0148(4) Uani 1 1 d . . . . .
C10 C 0.41270(8) 0.52337(12) 0.51949(11) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.37074(8) 0.45765(12) 0.47669(10) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.38487(9) 0.36780(12) 0.49905(11) 0.0177(4) Uani 1 1 d . . . . .
H12 H 0.357544 0.323012 0.470371 0.021 Uiso 1 1 calc R U . . .
C13 C 0.43858(9) 0.34568(12) 0.56273(11) 0.0159(4) Uani 1 1 d . . . . .
C14 C 0.42305(9) 0.18902(12) 0.53573(12) 0.0274(5) Uani 1 1 d . . . . .
H14A H 0.429356 0.196975 0.482443 0.041 Uiso 1 1 calc R U . . .
H14B H 0.377551 0.189748 0.530138 0.041 Uiso 1 1 calc R U . . .
H14C H 0.441168 0.132826 0.558565 0.041 Uiso 1 1 calc R U . . .
C15 C 0.50756(9) 0.57544(12) 0.62629(11) 0.0174(4) Uani 1 1 d . . . . .
H15 H 0.549501 0.564766 0.659806 0.021 Uiso 1 1 calc R U . . .
C16 C 0.48424(9) 0.65772(12) 0.61604(11) 0.0182(4) Uani 1 1 d . . . . .
H16 H 0.509896 0.705025 0.642672 0.022 Uiso 1 1 calc R U . . .
C17 C 0.41638(9) 0.67527(11) 0.56150(11) 0.0172(4) Uani 1 1 d . . . . .
C18 C 0.31248(9) 0.48233(12) 0.41468(11) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.26286(9) 0.50632(12) 0.36626(11) 0.0181(4) Uani 1 1 d . . . . .
C20 C 0.20361(9) 0.53722(12) 0.30978(11) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.20149(10) 0.61401(13) 0.26369(12) 0.0252(5) Uani 1 1 d . . . . .
H21 H 0.238883 0.647209 0.269190 0.030 Uiso 1 1 calc R U . . .
C22 C 0.14336(11) 0.64072(14) 0.20956(12) 0.0334(6) Uani 1 1 d . . . . .
H22 H 0.143369 0.691834 0.178410 0.040 Uiso 1 1 calc R U . . .
C23 C 0.08953(10) 0.52532(15) 0.24359(13) 0.0323(6) Uani 1 1 d . . . . .
H23 H 0.051076 0.494406 0.237395 0.039 Uiso 1 1 calc R U . . .
C24 C 0.14550(9) 0.49188(13) 0.29909(12) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.144216 0.439984 0.328695 0.030 Uiso 1 1 calc R U . . .
C25 C 0.41358(8) 0.76702(12) 0.52239(11) 0.0173(4) Uani 1 1 d . . . . .
C26 C 0.41855(10) 0.84185(12) 0.57192(12) 0.0270(5) Uani 1 1 d . . . . .
H26 H 0.420072 0.835069 0.627002 0.032 Uiso 1 1 calc R U . . .
C27 C 0.42128(10) 0.92630(13) 0.54061(12) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.424933 0.975905 0.574699 0.038 Uiso 1 1 calc R U . . .
C28 C 0.41859(9) 0.93734(13) 0.45879(12) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.420511 0.994175 0.437539 0.030 Uiso 1 1 calc R U . . .
C29 C 0.41306(9) 0.86351(12) 0.40913(12) 0.0216(5) Uani 1 1 d . . . . .
H29 H 0.411140 0.870653 0.353949 0.026 Uiso 1 1 calc R U . . .
C30 C 0.41030(8) 0.77856(13) 0.44014(11) 0.0194(4) Uani 1 1 d . . . . .
H30 H 0.406231 0.729172 0.405717 0.023 Uiso 1 1 calc R U . . .
C31 C 0.36453(9) 0.66507(11) 0.60579(11) 0.0161(4) Uani 1 1 d . . . . .
C32 C 0.37915(9) 0.65881(12) 0.69074(11) 0.0212(5) Uani 1 1 d . . . . .
H32 H 0.422073 0.662212 0.723356 0.025 Uiso 1 1 calc R U . . .
C33 C 0.33038(10) 0.64748(13) 0.72794(12) 0.0265(5) Uani 1 1 d . . . . .
H33 H 0.340775 0.643024 0.785115 0.032 Uiso 1 1 calc R U . . .
C34 C 0.26702(10) 0.64289(13) 0.68037(13) 0.0284(5) Uani 1 1 d . . . . .
H34 H 0.234330 0.635488 0.705172 0.034 Uiso 1 1 calc R U . . .
C35 C 0.25173(9) 0.64931(13) 0.59502(12) 0.0256(5) Uani 1 1 d . . . . .
H35 H 0.208759 0.645899 0.562573 0.031 Uiso 1 1 calc R U . . .
C36 C 0.30003(9) 0.66071(12) 0.55847(12) 0.0218(5) Uani 1 1 d . . . . .
H36 H 0.289391 0.665566 0.501302 0.026 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
C10 O1 C17 114.26(13) . . ?
C5 N1 C1 115.30(16) . . ?
N1 C1 C2 124.63(19) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C13 O2 C14 117.23(13) . . ?
C22 N2 C23 115.70(18) . . ?
C1 C2 C3 119.13(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 117.14(17) . . ?
C2 C3 C6 122.28(17) . . ?
C4 C3 C6 120.57(17) . . ?
C5 C4 C3 118.83(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 124.94(19) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C7 C6 C3 177.3(2) . . ?
C6 C7 C8 177.5(2) . . ?
C13 C8 C9 118.94(16) . . ?
C13 C8 C7 121.59(17) . . ?
C9 C8 C7 119.47(16) . . ?
C10 C9 C8 119.54(16) . . ?
C10 C9 C15 117.25(16) . . ?
C8 C9 C15 123.21(16) . . ?
O1 C10 C11 118.66(15) . . ?
O1 C10 C9 119.98(15) . . ?
C11 C10 C9 121.32(17) . . ?
C10 C11 C12 118.77(16) . . ?
C10 C11 C18 119.84(17) . . ?
C12 C11 C18 121.28(17) . . ?
C13 C12 C11 120.58(17) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 O2 123.94(16) . . ?
C12 C13 C8 120.83(17) . . ?
O2 C13 C8 115.20(15) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 119.37(17) . . ?
C16 C15 H15 120.3 . . ?
C9 C15 H15 120.3 . . ?
C15 C16 C17 120.44(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O1 C17 C16 108.60(14) . . ?
O1 C17 C25 106.87(14) . . ?
C16 C17 C25 109.33(15) . . ?
O1 C17 C31 106.62(14) . . ?
C16 C17 C31 113.77(15) . . ?
C25 C17 C31 111.35(14) . . ?
C19 C18 C11 176.0(2) . . ?
C18 C19 C20 178.4(2) . . ?
C21 C20 C24 117.05(18) . . ?
C21 C20 C19 121.34(17) . . ?
C24 C20 C19 121.60(18) . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N2 C22 C21 124.8(2) . . ?
N2 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N2 C23 C24 124.3(2) . . ?
N2 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C20 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C20 C24 H24 120.5 . . ?
C26 C25 C30 118.72(17) . . ?
C26 C25 C17 118.78(16) . . ?
C30 C25 C17 122.37(16) . . ?
C27 C26 C25 120.87(18) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.15(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.30(18) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.85(18) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.10(18) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 118.57(17) . . ?
C32 C31 C17 122.90(16) . . ?
C36 C31 C17 118.52(16) . . ?
C31 C32 C33 120.72(18) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.00(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.81(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.05(19) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.85(18) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
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 C10 1.374(2) . ?
O1 C17 1.457(2) . ?
N1 C5 1.332(2) . ?
N1 C1 1.339(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9300 . ?
O2 C13 1.371(2) . ?
O2 C14 1.434(2) . ?
O3 H3 0.92(2) . ?
N2 C22 1.329(3) . ?
N2 C23 1.332(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(3) . ?
C3 C6 1.427(3) . ?
C4 C5 1.378(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.204(2) . ?
C7 C8 1.431(3) . ?
C8 C13 1.406(2) . ?
C8 C9 1.407(2) . ?
C9 C10 1.391(2) . ?
C9 C15 1.450(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.407(2) . ?
C11 C18 1.429(3) . ?
C12 C13 1.371(2) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.323(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.507(2) . ?
C16 H16 0.9300 . ?
C17 C25 1.519(2) . ?
C17 C31 1.531(2) . ?
C18 C19 1.196(2) . ?
C19 C20 1.430(3) . ?
C20 C21 1.383(3) . ?
C20 C24 1.392(3) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.385(2) . ?
C25 C30 1.386(2) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(2) . ?
C31 C36 1.389(2) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(3) . ?
C35 H35 0.9300 . ?
C36 H36 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
C5 N1 C1 C2 -0.7(3) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C3 C6 -177.79(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C6 C3 C4 C5 178.30(17) . . . . ?
C1 N1 C5 C4 1.2(3) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 C10 179.81(16) . . . . ?
C13 C8 C9 C15 -179.53(16) . . . . ?
C7 C8 C9 C15 0.0(3) . . . . ?
C17 O1 C10 C11 143.79(16) . . . . ?
C17 O1 C10 C9 -38.5(2) . . . . ?
C8 C9 C10 O1 -176.65(15) . . . . ?
C15 C9 C10 O1 3.1(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C15 C9 C10 C11 -179.25(16) . . . . ?
O1 C10 C11 C12 176.09(15) . . . . ?
C9 C10 C11 C12 -1.6(3) . . . . ?
O1 C10 C11 C18 -7.6(2) . . . . ?
C9 C10 C11 C18 174.70(17) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C18 C11 C12 C13 -175.25(16) . . . . ?
C11 C12 C13 O2 178.10(16) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C14 O2 C13 C12 16.2(2) . . . . ?
C14 O2 C13 C8 -165.83(15) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C7 C8 C13 C12 179.62(17) . . . . ?
C9 C8 C13 O2 -178.88(15) . . . . ?
C7 C8 C13 O2 1.6(2) . . . . ?
C10 C9 C15 C16 16.8(3) . . . . ?
C8 C9 C15 C16 -163.43(17) . . . . ?
C9 C15 C16 C17 -0.2(3) . . . . ?
C10 O1 C17 C16 50.98(18) . . . . ?
C10 O1 C17 C25 168.82(13) . . . . ?
C10 O1 C17 C31 -72.00(17) . . . . ?
C15 C16 C17 O1 -32.6(2) . . . . ?
C15 C16 C17 C25 -148.86(17) . . . . ?
C15 C16 C17 C31 86.0(2) . . . . ?
C24 C20 C21 C22 -1.0(3) . . . . ?
C19 C20 C21 C22 179.46(18) . . . . ?
C23 N2 C22 C21 -0.8(3) . . . . ?
C20 C21 C22 N2 1.4(3) . . . . ?
C22 N2 C23 C24 0.0(3) . . . . ?
N2 C23 C24 C20 0.3(3) . . . . ?
C21 C20 C24 C23 0.2(3) . . . . ?
C19 C20 C24 C23 179.76(17) . . . . ?
O1 C17 C25 C26 172.16(16) . . . . ?
C16 C17 C25 C26 -70.5(2) . . . . ?
C31 C17 C25 C26 56.1(2) . . . . ?
O1 C17 C25 C30 -12.0(2) . . . . ?
C16 C17 C25 C30 105.39(19) . . . . ?
C31 C17 C25 C30 -128.04(18) . . . . ?
C30 C25 C26 C27 -1.1(3) . . . . ?
C17 C25 C26 C27 174.97(18) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
C17 C25 C30 C29 -174.83(17) . . . . ?
O1 C17 C31 C32 132.39(17) . . . . ?
C16 C17 C31 C32 12.7(2) . . . . ?
C25 C17 C31 C32 -111.39(19) . . . . ?
O1 C17 C31 C36 -46.7(2) . . . . ?
C16 C17 C31 C36 -166.41(16) . . . . ?
C25 C17 C31 C36 69.5(2) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C17 C31 C32 C33 -178.46(16) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C32 C31 C36 C35 -0.8(3) . . . . ?
C17 C31 C36 C35 178.35(16) . . . . ?
