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#$Date: 2022-08-11 01:13:25 +0300 (Thu, 11 Aug 2022) $
#$Revision: 277194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567459.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_1567459
loop_
_publ_author_name
'Garain, Swadhin'
'Ansari, Shagufi Shagufi Naz'
'Kongasseri, Anju'
'GARAIN, BIDHAN CHANDRA'
'Pati, Swapan K.'
'George, Subi J.'
_publ_section_title
;
 Room Temperature Charge-Transfer Phosphorescence from Organic
 Donor-Acceptor Co-Crystals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03343G
_journal_year                    2022
_chemical_formula_sum            'C3.35 H4.54 I0.11 N0.22 O0.16'
_chemical_formula_weight         64.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bh9hn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.702(4)
_cell_angle_gamma                90
_cell_formula_units_Z            37
_cell_length_a                   5.4537(5)
_cell_length_b                   38.527(4)
_cell_length_c                   15.1042(15)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.51
_cell_volume                     3167.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            96839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Stronge absorber'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.946
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          2.659
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+31.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3830
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03343g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1567459
_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   0.852
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
I001 I 0.71162(16) 0.70436(3) 0.35074(6) 0.0782(4) Uani 1 1 d . . . . .
O1 O 0.3908(16) 0.6715(2) 0.4963(6) 0.086(3) Uani 1 1 d . . . . .
O2 O -0.2580(16) 0.6721(3) 0.6716(6) 0.088(3) Uani 1 1 d . . . . .
O3 O -0.7438(15) 0.6721(3) 0.7754(6) 0.085(3) Uani 1 1 d . . . . .
O4 O -0.0266(16) 0.6722(3) 0.9522(6) 0.093(3) Uani 1 1 d . . . . .
C23 C -0.613(3) 0.750000 0.8119(10) 0.065(5) Uani 1 2 d S T P . .
H23 H -0.760052 0.749999 0.777046 0.079 Uiso 1 2 calc R U P . .
C22 C -0.5001(19) 0.7197(4) 0.8388(7) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.060(2) 0.6629(3) 0.5822(7) 0.072(3) Uani 1 1 d . . . . .
N2 N -0.3909(18) 0.6631(3) 0.8660(7) 0.071(3) Uani 1 1 d . . . . .
C1 C 0.9328(18) 0.7317(3) 0.2648(7) 0.064(3) Uani 1 1 d . . . . .
C8 C 0.154(2) 0.7202(4) 0.5557(7) 0.064(3) Uani 1 1 d . . . . .
C10 C -0.0497(18) 0.7194(4) 0.6074(6) 0.058(3) Uani 1 1 d . . . . .
C2 C 1.0799(19) 0.7136(4) 0.2099(7) 0.069(4) Uani 1 1 d . . . . .
C7 C 0.222(2) 0.6831(4) 0.5390(8) 0.067(3) Uani 1 1 d . . . . .
C24 C -0.280(2) 0.7198(4) 0.8928(7) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.251(3) 0.750000 0.5275(11) 0.066(5) Uani 1 2 d S T P . .
H9 H 0.380553 0.750000 0.490230 0.080 Uiso 1 2 calc R U P . .
C6 C -0.100(2) 0.6828(4) 0.6260(8) 0.073(4) Uani 1 1 d . . . . .
C25 C -0.169(3) 0.750000 0.9211(10) 0.069(5) Uani 1 2 d S T P . .
H25 H -0.024949 0.750000 0.957676 0.083 Uiso 1 2 calc R U P . .
C20 C -0.209(2) 0.6834(4) 0.9083(7) 0.074(4) Uani 1 1 d . . . . .
C21 C -0.566(2) 0.6825(4) 0.8215(8) 0.075(4) Uani 1 1 d . . . . .
C11 C -0.151(3) 0.750000 0.6349(11) 0.068(5) Uani 1 2 d S T P . .
H11 H -0.283396 0.750000 0.670779 0.082 Uiso 1 2 calc R U P . .
C4 C 1.234(2) 0.7313(4) 0.1566(7) 0.079(4) Uani 1 1 d . . . . .
C26 C -0.382(3) 0.6260(5) 0.8559(10) 0.094(5) Uani 1 1 d . . . . .
H26A H -0.214198 0.618207 0.869042 0.113 Uiso 1 1 calc R U . . .
H26B H -0.427302 0.620133 0.794560 0.113 Uiso 1 1 calc R U . . .
C12 C 0.083(3) 0.6254(4) 0.5942(10) 0.094(4) Uani 1 1 d . . . . .
H12A H 0.058299 0.619530 0.655421 0.113 Uiso 1 1 calc R U . . .
H12B H 0.247439 0.618180 0.581428 0.113 Uiso 1 1 calc R U . . .
C5 C 1.400(2) 0.7122(5) 0.0995(10) 0.114(6) Uani 1 1 d . . . . .
H5A H 1.355838 0.717340 0.038343 0.170 Uiso 1 1 calc R U . . .
H5B H 1.384792 0.687756 0.109510 0.170 Uiso 1 1 calc R U . . .
H5C H 1.566597 0.719318 0.113826 0.170 Uiso 1 1 calc R U . . .
C3 C 1.078(3) 0.6731(4) 0.2058(10) 0.095(5) Uani 1 1 d . . . . .
H3A H 1.098104 0.665730 0.146028 0.143 Uiso 1 1 calc R U . . .
H3B H 0.924928 0.664601 0.224880 0.143 Uiso 1 1 calc R U . . .
H3C H 1.210855 0.664187 0.244085 0.143 Uiso 1 1 calc R U . . .
C27 C -0.553(4) 0.6060(4) 0.9165(17) 0.138(8) Uani 1 1 d D . . . .
H27 H -0.720570 0.615304 0.911115 0.165 Uiso 1 1 calc R U . . .
C13 C -0.114(4) 0.6052(5) 0.530(2) 0.182 Uani 1 1 d D U . . .
H13 H -0.282199 0.613685 0.534579 0.218 Uiso 1 1 calc R U . . .
C16 C -0.081(7) 0.5694(11) 0.562(3) 0.274 Uani 1 1 d D U . . .
H16A H 0.088560 0.566330 0.583879 0.328 Uiso 1 1 calc R U . . .
H16B H -0.111545 0.553723 0.511922 0.328 Uiso 1 1 calc R U . . .
C14 C -0.032(7) 0.6056(8) 0.4335(17) 0.272 Uani 1 1 d D U . . .
H14A H -0.007006 0.629916 0.419514 0.327 Uiso 1 1 calc R U . . .
H14B H 0.130181 0.595072 0.436542 0.327 Uiso 1 1 calc R U . . .
C28 C -0.432(8) 0.6093(8) 1.0189(17) 0.28(3) Uani 1 1 d D . . . .
H28A H -0.275334 0.597411 1.019959 0.340 Uiso 1 1 calc R U . . .
H28B H -0.395371 0.633720 1.028202 0.340 Uiso 1 1 calc R U . . .
C29 C -0.556(10) 0.5971(9) 1.101(3) 0.53(6) Uani 1 1 d D . . . .
H29A H -0.441815 0.583817 1.138253 0.789 Uiso 1 1 calc R U . . .
H29B H -0.696006 0.583023 1.083545 0.789 Uiso 1 1 calc R U . . .
H29C H -0.609002 0.616950 1.133536 0.789 Uiso 1 1 calc R U . . .
C30 C -0.544(5) 0.5688(5) 0.881(2) 0.198 Uani 1 1 d D U . . .
H30A H -0.523822 0.569127 0.817699 0.238 Uiso 1 1 calc R U . . .
H30B H -0.405798 0.556518 0.909850 0.238 Uiso 1 1 calc R U . . .
C31 C -0.781(5) 0.5504(8) 0.899(3) 0.397 Uani 1 1 d D U . . .
H31A H -0.925471 0.562892 0.875626 0.476 Uiso 1 1 calc R U . . .
H31B H -0.794528 0.545729 0.961868 0.476 Uiso 1 1 calc R U . . .
C32 C -0.734(10) 0.5171(10) 0.846(4) 1.22(11) Uani 1 1 d D U . . .
H32A H -0.800861 0.518486 0.784968 1.461 Uiso 1 1 calc R U . . .
H32B H -0.560611 0.511100 0.847344 1.461 Uiso 1 1 calc R U . . .
C15 C -0.168(15) 0.5901(12) 0.351(3) 0.68(9) Uani 1 1 d D . . . .
H15A H -0.341990 0.592365 0.356377 1.027 Uiso 1 1 calc R U . . .
H15B H -0.126444 0.565989 0.346776 1.027 Uiso 1 1 calc R U . . .
H15C H -0.121773 0.602177 0.299463 1.027 Uiso 1 1 calc R U . . .
C18 C -0.157(12) 0.5220(10) 0.647(5) 0.77(7) Uani 1 1 d D U . . .
H18A H -0.009003 0.517847 0.616012 0.930 Uiso 1 1 calc R U . . .
H18B H -0.127405 0.516098 0.709015 0.930 Uiso 1 1 calc R U . . .
C19 C -0.378(15) 0.503(3) 0.604(6) 0.80(7) Uani 1 1 d D U . . .
H19A H -0.522321 0.516690 0.606748 1.194 Uiso 1 1 calc R U . . .
H19B H -0.399691 0.481242 0.634989 1.194 Uiso 1 1 calc R U . . .
H19C H -0.349905 0.497784 0.543037 1.194 Uiso 1 1 calc R U . . .
C17 C -0.249(10) 0.5598(9) 0.634(3) 0.388 Uani 1 1 d D U . . .
H17A H -0.421527 0.560947 0.614440 0.465 Uiso 1 1 calc R U . . .
H17B H -0.218494 0.573715 0.687431 0.465 Uiso 1 1 calc R U . . .
C33 C -0.881(13) 0.4924(10) 0.903(5) 1.22(11) Uani 1 1 d D U . . .
H33A H -1.020242 0.483656 0.867394 1.831 Uiso 1 1 calc R U . . .
H33B H -0.936203 0.504827 0.952655 1.831 Uiso 1 1 calc R U . . .
H33C H -0.778115 0.473446 0.922867 1.831 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'
I I -0.4742 1.8119 '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
C22 C23 C22 116.9(15) . 4_575 ?
C23 C22 C24 121.4(13) . . ?
C23 C22 C21 131.7(11) . . ?
C24 C22 C21 106.9(12) . . ?
C6 N1 C7 111.3(11) . . ?
C6 N1 C12 123.3(12) . . ?
C7 N1 C12 124.5(12) . . ?
C21 N2 C20 112.2(12) . . ?
C21 N2 C26 121.5(12) . . ?
C20 N2 C26 125.5(12) . . ?
C2 C1 C1 120.3(8) . 4_575 ?
C2 C1 I001 119.8(10) . . ?
C1 C1 I001 119.9(3) 4_575 . ?
C9 C8 C10 122.8(14) . . ?
C9 C8 C7 130.8(12) . . ?
C10 C8 C7 106.5(11) . . ?
C11 C10 C8 119.8(13) . . ?
C11 C10 C6 133.0(11) . . ?
C8 C10 C6 107.1(11) . . ?
C1 C2 C4 120.1(13) . . ?
C1 C2 C3 121.7(12) . . ?
C4 C2 C3 118.2(11) . . ?
O1 C7 N1 124.4(13) . . ?
O1 C7 C8 128.9(12) . . ?
N1 C7 C8 106.7(10) . . ?
C25 C24 C22 121.9(14) . . ?
C25 C24 C20 131.0(11) . . ?
C22 C24 C20 107.1(12) . . ?
C8 C9 C8 117.1(17) . 4_575 ?
O2 C6 N1 126.0(14) . . ?
O2 C6 C10 125.7(13) . . ?
N1 C6 C10 108.4(11) . . ?
C24 C25 C24 116.6(16) 4_575 . ?
O4 C20 N2 125.5(15) . . ?
O4 C20 C24 127.6(13) . . ?
N2 C20 C24 107.0(11) . . ?
O3 C21 N2 127.3(15) . . ?
O3 C21 C22 125.9(12) . . ?
N2 C21 C22 106.7(11) . . ?
C10 C11 C10 117.7(15) . 4_575 ?
C2 C4 C4 119.5(8) . 4_575 ?
C2 C4 C5 120.8(14) . . ?
C4 C4 C5 119.7(9) 4_575 . ?
N2 C26 C27 113.8(12) . . ?
N1 C12 C13 110.9(12) . . ?
C30 C27 C26 103.0(17) . . ?
C30 C27 C28 112(2) . . ?
C26 C27 C28 107.2(16) . . ?
C16 C13 C14 106(2) . . ?
C16 C13 C12 101(2) . . ?
C14 C13 C12 109.7(17) . . ?
C13 C16 C17 113(4) . . ?
C15 C14 C13 127(4) . . ?
C29 C28 C27 125(4) . . ?
C31 C30 C27 109(2) . . ?
C30 C31 C32 96.8(15) . . ?
C33 C32 C31 96.4(16) . . ?
C19 C18 C17 100(6) . . ?
C16 C17 C18 96.4(15) . . ?
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
I001 C1 2.110(12) . ?
O1 C7 1.242(13) . ?
O2 C6 1.210(14) . ?
O3 C21 1.225(15) . ?
O4 C20 1.238(15) . ?
C23 C22 1.369(15) . ?
C23 C22 1.369(15) 4_575 ?
C22 C24 1.407(15) . ?
C22 C21 1.50(2) . ?
N1 C6 1.362(17) . ?
N1 C7 1.372(15) . ?
N1 C12 1.460(17) . ?
N2 C21 1.357(16) . ?
N2 C20 1.383(16) . ?
N2 C26 1.442(18) . ?
C1 C2 1.378(15) . ?
C1 C1 1.41(2) 4_575 ?
C8 C9 1.344(15) . ?
C8 C10 1.399(15) . ?
C8 C7 1.504(18) . ?
C10 C11 1.378(14) . ?
C10 C6 1.468(19) . ?
C2 C4 1.380(17) . ?
C2 C3 1.56(2) . ?
C24 C25 1.367(15) . ?
C24 C20 1.471(19) . ?
C4 C4 1.44(3) 4_575 ?
C4 C5 1.484(17) . ?
C26 C27 1.55(2) . ?
C12 C13 1.60(3) . ?
C27 C30 1.533(17) . ?
C27 C28 1.65(4) . ?
C13 C16 1.46(4) . ?
C13 C14 1.555(18) . ?
C16 C17 1.522(14) . ?
C14 C15 1.53(2) . ?
C28 C29 1.53(2) . ?
C30 C31 1.515(14) . ?
C31 C32 1.55(2) . ?
C32 C33 1.54(2) . ?
C18 C19 1.53(2) . ?
C18 C17 1.55(2) . ?
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
C22 C23 C22 C24 1(2) 4_575 . . . ?
C22 C23 C22 C21 -179.0(8) 4_575 . . . ?
C9 C8 C10 C11 -3.1(18) . . . . ?
C7 C8 C10 C11 178.7(11) . . . . ?
C9 C8 C10 C6 -179.2(12) . . . . ?
C7 C8 C10 C6 2.7(11) . . . . ?
C1 C1 C2 C4 2.0(13) 4_575 . . . ?
I001 C1 C2 C4 -176.9(8) . . . . ?
C1 C1 C2 C3 -178.0(8) 4_575 . . . ?
I001 C1 C2 C3 3.1(14) . . . . ?
C6 N1 C7 O1 177.8(12) . . . . ?
C12 N1 C7 O1 8.7(19) . . . . ?
C6 N1 C7 C8 -1.3(13) . . . . ?
C12 N1 C7 C8 -170.4(11) . . . . ?
C9 C8 C7 O1 2(2) . . . . ?
C10 C8 C7 O1 180.0(12) . . . . ?
C9 C8 C7 N1 -178.9(13) . . . . ?
C10 C8 C7 N1 -1.0(12) . . . . ?
C23 C22 C24 C25 0.1(18) . . . . ?
C21 C22 C24 C25 -179.9(12) . . . . ?
C23 C22 C24 C20 -179.6(11) . . . . ?
C21 C22 C24 C20 0.4(12) . . . . ?
C10 C8 C9 C8 4(2) . . . 4_575 ?
C7 C8 C9 C8 -178.3(8) . . . 4_575 ?
C7 N1 C6 O2 -177.9(12) . . . . ?
C12 N1 C6 O2 -9(2) . . . . ?
C7 N1 C6 C10 3.0(13) . . . . ?
C12 N1 C6 C10 172.3(11) . . . . ?
C11 C10 C6 O2 2(2) . . . . ?
C8 C10 C6 O2 177.4(12) . . . . ?
C11 C10 C6 N1 -178.9(13) . . . . ?
C8 C10 C6 N1 -3.6(12) . . . . ?
C22 C24 C25 C24 -1(2) . . . 4_575 ?
C20 C24 C25 C24 178.4(8) . . . 4_575 ?
C21 N2 C20 O4 -178.8(11) . . . . ?
C26 N2 C20 O4 -8.8(19) . . . . ?
C21 N2 C20 C24 2.6(13) . . . . ?
C26 N2 C20 C24 172.7(11) . . . . ?
C25 C24 C20 O4 0(2) . . . . ?
C22 C24 C20 O4 179.7(12) . . . . ?
C25 C24 C20 N2 178.5(13) . . . . ?
C22 C24 C20 N2 -1.8(12) . . . . ?
C20 N2 C21 O3 177.1(11) . . . . ?
C26 N2 C21 O3 7(2) . . . . ?
C20 N2 C21 C22 -2.4(13) . . . . ?
C26 N2 C21 C22 -172.9(11) . . . . ?
C23 C22 C21 O3 2(2) . . . . ?
C24 C22 C21 O3 -178.3(11) . . . . ?
C23 C22 C21 N2 -178.8(13) . . . . ?
C24 C22 C21 N2 1.1(12) . . . . ?
C8 C10 C11 C10 2(2) . . . 4_575 ?
C6 C10 C11 C10 176.8(8) . . . 4_575 ?
C1 C2 C4 C4 -2.0(12) . . . 4_575 ?
C3 C2 C4 C4 178.0(8) . . . 4_575 ?
C1 C2 C4 C5 177.8(12) . . . . ?
C3 C2 C4 C5 -2.2(17) . . . . ?
C21 N2 C26 C27 -84.3(18) . . . . ?
C20 N2 C26 C27 106.5(17) . . . . ?
C6 N1 C12 C13 86.0(17) . . . . ?
C7 N1 C12 C13 -106.1(17) . . . . ?
N2 C26 C27 C30 170.1(17) . . . . ?
N2 C26 C27 C28 -71(2) . . . . ?
N1 C12 C13 C16 -173(2) . . . . ?
N1 C12 C13 C14 75(2) . . . . ?
C14 C13 C16 C17 -154(4) . . . . ?
C12 C13 C16 C17 91(4) . . . . ?
C16 C13 C14 C15 73(5) . . . . ?
C12 C13 C14 C15 -179(4) . . . . ?
C30 C27 C28 C29 -75(4) . . . . ?
C26 C27 C28 C29 172(4) . . . . ?
C26 C27 C30 C31 -153(3) . . . . ?
C28 C27 C30 C31 92(3) . . . . ?
C27 C30 C31 C32 172(4) . . . . ?
C30 C31 C32 C33 150(5) . . . . ?
C13 C16 C17 C18 180(4) . . . . ?
C19 C18 C17 C16 -107(7) . . . . ?
