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#$Date: 2024-01-06 09:14:55 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570218.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_1570218
loop_
_publ_author_name
'Kongasseri, Anju Ajayan'
'Ansari, Shagufi Naz'
'Garain, Swadhin'
'Wagalgave, Sopan M.'
'George, Subi J.'
_publ_section_title
;
 Revisiting organic charge-transfer cocrystals for wide-range tunable,
 ambient phosphorescence.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12548
_journal_page_last               12553
_journal_paper_doi               10.1039/d3sc04001a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C H Br N O'
_chemical_formula_weight         122.94
_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_block_doi                 10.5517/ccdc.csd.cc2cwd3s
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.405(13)
_cell_angle_beta                 102.771(12)
_cell_angle_gamma                91.430(13)
_cell_formula_units_Z            22
_cell_length_a                   9.943(5)
_cell_length_b                   10.798(5)
_cell_length_c                   17.670(9)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      18.32
_cell_measurement_theta_min      2.56
_cell_volume                     1785.6(15)
_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      302(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1998
_diffrn_reflns_av_unetI/netI     0.2158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    12.400
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2519
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          1.429
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1357P)²+9.0884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04001a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1570217--1570219.cif.'
_cod_original_cell_volume        1785.6(16)
_cod_database_code               1570218
_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   0.214
_shelx_estimated_absorpt_t_max   0.707
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
Br01 Br 0.04144(16) 0.87833(15) 0.60019(10) 0.0695(6) Uani 1 1 d . . . . .
Br02 Br 0.33485(18) 0.74945(17) 0.66852(10) 0.0763(6) Uani 1 1 d . . . . .
O1 O -0.0925(13) 0.5110(12) 0.2803(7) 0.087(4) Uani 1 1 d . . . . .
O2 O 0.2823(10) 0.3404(11) 0.4099(6) 0.079(3) Uani 1 1 d . . . . .
O3 O 0.3907(9) 0.6544(9) 0.3711(6) 0.063(3) Uani 1 1 d . . . . .
O4 O 0.1686(10) 0.7453(10) 0.3189(7) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.3635(14) 0.9935(13) 0.2822(8) 0.102(4) Uani 1 1 d . . . . .
O6 O 0.7576(11) 0.8319(10) 0.3912(7) 0.083(3) Uani 1 1 d . . . . .
N1 N 0.1061(11) 0.4146(11) 0.3272(7) 0.054(3) Uani 1 1 d . . . . .
N2 N 0.5700(14) 0.9039(12) 0.3191(8) 0.068(4) Uani 1 1 d . . . . .
C1 C 0.1535(13) 0.8053(12) 0.5311(9) 0.052(4) Uani 1 1 d . . . . .
C2 C 0.2760(13) 0.7519(12) 0.5600(8) 0.050(4) Uani 1 1 d . . . . .
C3 C 0.3572(12) 0.7027(12) 0.5074(9) 0.053(4) Uani 1 1 d . . . . .
H3 H 0.439461 0.669892 0.526994 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3212(12) 0.7003(12) 0.4261(9) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.1973(14) 0.7516(13) 0.3995(9) 0.053(4) Uani 1 1 d . . . . .
C6 C 0.1137(14) 0.8035(12) 0.4480(9) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.032469 0.837062 0.427675 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0448(19) 0.8027(18) 0.2880(10) 0.098(6) Uani 1 1 d . . . . .
H7A H -0.034323 0.761618 0.297413 0.147 Uiso 1 1 calc R U . . .
H7B H 0.033547 0.792008 0.231270 0.147 Uiso 1 1 calc R U . . .
H7C H 0.053371 0.892543 0.314759 0.147 Uiso 1 1 calc R U . . .
C8 C 0.5120(14) 0.5866(16) 0.3939(9) 0.075(5) Uani 1 1 d . . . . .
H8A H 0.573614 0.639738 0.441311 0.113 Uiso 1 1 calc R U . . .
H8B H 0.558800 0.567086 0.350865 0.113 Uiso 1 1 calc R U . . .
H8C H 0.483509 0.508355 0.404672 0.113 Uiso 1 1 calc R U . . .
C9 C -0.0146(18) 0.4808(15) 0.3336(11) 0.070(5) Uani 1 1 d . . . . .
C10 C 0.1706(14) 0.3912(13) 0.3991(10) 0.057(4) Uani 1 1 d . . . . .
C11 C 0.1581(18) 0.3856(15) 0.2541(9) 0.078(5) Uani 1 1 d . . . . .
H11A H 0.257573 0.405511 0.268278 0.094 Uiso 1 1 calc R U . . .
H11B H 0.117262 0.439330 0.220037 0.094 Uiso 1 1 calc R U . . .
C12 C 0.1242(19) 0.244(2) 0.2073(10) 0.095(6) Uani 1 1 d . . . . .
H12 H 0.171160 0.193723 0.242703 0.113 Uiso 1 1 calc R U . . .
C13 C -0.029(2) 0.194(2) 0.1820(13) 0.123(8) Uani 1 1 d . . . . .
H13A H -0.065101 0.217273 0.229794 0.148 Uiso 1 1 calc R U . . .
H13B H -0.075213 0.241992 0.145671 0.148 Uiso 1 1 calc R U . . .
C14 C -0.072(3) 0.060(2) 0.1443(17) 0.193(14) Uani 1 1 d . . . . .
H14A H -0.089239 0.045112 0.087010 0.289 Uiso 1 1 calc R U . . .
H14B H -0.154326 0.036974 0.158924 0.289 Uiso 1 1 calc R U . . .
H14C H 0.000432 0.008861 0.162010 0.289 Uiso 1 1 calc R U . . .
C15 C 0.190(2) 0.218(2) 0.1338(11) 0.123(8) Uani 1 1 d . . . . .
H15A H 0.154730 0.134042 0.099189 0.148 Uiso 1 1 calc R U . . .
H15B H 0.161130 0.280710 0.103545 0.148 Uiso 1 1 calc R U . . .
C16 C 0.339(2) 0.225(2) 0.1537(11) 0.119(8) Uani 1 1 d . . . . .
H16A H 0.368506 0.167439 0.187444 0.143 Uiso 1 1 calc R U . . .
H16B H 0.374840 0.311227 0.184559 0.143 Uiso 1 1 calc R U . . .
C17 C 0.402(3) 0.189(4) 0.0807(16) 0.232(19) Uani 1 1 d . . . . .
H17A H 0.362580 0.103886 0.048715 0.279 Uiso 1 1 calc R U . . .
H17B H 0.374593 0.248369 0.048005 0.279 Uiso 1 1 calc R U . . .
C18 C 0.553(4) 0.190(5) 0.100(2) 0.30(3) Uani 1 1 d . . . . .
H18A H 0.591698 0.264195 0.088830 0.447 Uiso 1 1 calc R U . . .
H18B H 0.579165 0.113823 0.066932 0.447 Uiso 1 1 calc R U . . .
H18C H 0.585846 0.192711 0.155298 0.447 Uiso 1 1 calc R U . . .
C19 C -0.0212(13) 0.4950(12) 0.4197(8) 0.047(3) Uani 1 1 d . . . . .
C20 C -0.1132(13) 0.5581(13) 0.4608(9) 0.057(4) Uani 1 1 d . . . . .
H20 H -0.184750 0.599096 0.436230 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0926(12) 0.4434(12) 0.4587(8) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.449(2) 0.9666(17) 0.3306(11) 0.079(5) Uani 1 1 d . . . . .
C23 C 0.6535(18) 0.8865(14) 0.3885(12) 0.072(5) Uani 1 1 d . . . . .
C24 C 0.607(2) 0.8723(18) 0.2398(10) 0.092(6) Uani 1 1 d . . . . .
H24A H 0.701272 0.905446 0.246711 0.111 Uiso 1 1 calc R U . . .
H24B H 0.547031 0.914487 0.204355 0.111 Uiso 1 1 calc R U . . .
C25 C 0.592(3) 0.728(2) 0.2005(12) 0.114(8) Uani 1 1 d . . . . .
H25 H 0.645539 0.688364 0.240567 0.136 Uiso 1 1 calc R U . . .
C26 C 0.666(3) 0.703(3) 0.1294(15) 0.159(11) Uani 1 1 d . . . . .
H26A H 0.610199 0.731383 0.085370 0.191 Uiso 1 1 calc R U . . .
H26B H 0.754198 0.754697 0.147004 0.191 Uiso 1 1 calc R U . . .
C27 C 0.691(3) 0.568(3) 0.1000(17) 0.214(16) Uani 1 1 d . . . . .
H27A H 0.778863 0.562458 0.086211 0.321 Uiso 1 1 calc R U . . .
H27B H 0.619068 0.527544 0.053273 0.321 Uiso 1 1 calc R U . . .
H27C H 0.689950 0.524322 0.141235 0.321 Uiso 1 1 calc R U . . .
C28 C 0.451(3) 0.670(2) 0.1816(13) 0.138(10) Uani 1 1 d . . . . .
H28A H 0.420204 0.683259 0.231089 0.166 Uiso 1 1 calc R U . . .
H28B H 0.451992 0.577883 0.160223 0.166 Uiso 1 1 calc R U . . .
C29 C 0.341(3) 0.723(3) 0.1185(14) 0.150(10) Uani 1 1 d . . . . .
H29A H 0.371453 0.716348 0.069269 0.180 Uiso 1 1 calc R U . . .
H29B H 0.326047 0.811254 0.141143 0.180 Uiso 1 1 calc R U . . .
C30 C 0.198(4) 0.627(3) 0.102(2) 0.214(16) Uani 1 1 d . . . . .
H30A H 0.208957 0.539702 0.073250 0.257 Uiso 1 1 calc R U . . .
H30B H 0.172554 0.625849 0.151494 0.257 Uiso 1 1 calc R U . . .
C31 C 0.092(4) 0.692(4) 0.049(2) 0.28(3) Uani 1 1 d . . . . .
H31A H 0.080562 0.647447 -0.006640 0.427 Uiso 1 1 calc R U . . .
H31B H 0.124981 0.779680 0.057389 0.427 Uiso 1 1 calc R U . . .
H31C H 0.004721 0.688697 0.063482 0.427 Uiso 1 1 calc R U . . .
C32 C 0.4601(14) 0.9892(13) 0.4195(9) 0.055(4) Uani 1 1 d . . . . .
C33 C 0.5837(13) 0.9408(12) 0.4519(10) 0.054(4) Uani 1 1 d . . . . .
C34 C 0.3770(13) 1.0497(13) 0.4661(10) 0.061(4) Uani 1 1 d . . . . .
H34 H 0.296952 1.083292 0.444081 0.073 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'
Br Br -0.2901 2.4595 '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
C4 O3 C8 117.9(10) . . ?
C5 O4 C7 116.1(11) . . ?
C10 N1 C9 111.7(12) . . ?
C10 N1 C11 125.4(12) . . ?
C9 N1 C11 122.8(13) . . ?
C23 N2 C22 114.2(14) . . ?
C23 N2 C24 124.1(14) . . ?
C22 N2 C24 121.5(15) . . ?
C2 C1 C6 119.6(12) . . ?
C2 C1 Br01 120.8(11) . . ?
C6 C1 Br01 119.5(10) . . ?
C3 C2 C1 118.7(13) . . ?
C3 C2 Br02 119.0(10) . . ?
C1 C2 Br02 122.2(10) . . ?
C2 C3 C4 122.8(12) . . ?
O3 C4 C3 127.4(11) . . ?
O3 C4 C5 116.1(12) . . ?
C3 C4 C5 116.6(12) . . ?
C6 C5 O4 123.0(13) . . ?
C6 C5 C4 123.8(14) . . ?
O4 C5 C4 113.1(11) . . ?
C5 C6 C1 118.4(13) . . ?
O1 C9 N1 126.2(14) . . ?
O1 C9 C19 130.4(14) . . ?
N1 C9 C19 103.4(14) . . ?
O2 C10 N1 123.9(13) . . ?
O2 C10 C21 127.4(15) . . ?
N1 C10 C21 108.6(12) . . ?
N1 C11 C12 111.8(13) . . ?
C13 C12 C11 116.7(16) . . ?
C13 C12 C15 110.9(16) . . ?
C11 C12 C15 109.0(17) . . ?
C14 C13 C12 121(2) . . ?
C16 C15 C12 114.5(16) . . ?
C15 C16 C17 113.8(19) . . ?
C18 C17 C16 115(2) . . ?
C20 C19 C21 121.5(12) . . ?
C20 C19 C9 128.8(13) . . ?
C21 C19 C9 109.4(12) . . ?
C19 C20 C21 116.0(12) . 2_566 ?
C19 C21 C20 122.2(11) . 2_566 ?
C19 C21 C10 106.9(12) . . ?
C20 C21 C10 130.8(13) 2_566 . ?
O5 C22 N2 127.7(19) . . ?
O5 C22 C32 129.0(19) . . ?
N2 C22 C32 103.3(15) . . ?
O6 C23 N2 124.5(17) . . ?
O6 C23 C33 130.1(19) . . ?
N2 C23 C33 105.3(14) . . ?
N2 C24 C25 112.5(15) . . ?
C28 C25 C24 114(2) . . ?
C28 C25 C26 116(2) . . ?
C24 C25 C26 108(2) . . ?
C27 C26 C25 113(2) . . ?
C25 C28 C29 115(2) . . ?
C28 C29 C30 103(2) . . ?
C31 C30 C29 101(3) . . ?
C34 C32 C33 122.2(14) . . ?
C34 C32 C22 130.4(16) . . ?
C33 C32 C22 107.2(14) . . ?
C34 C33 C32 120.3(13) 2_676 . ?
C34 C33 C23 129.7(14) 2_676 . ?
C32 C33 C23 109.9(15) . . ?
C32 C34 C33 117.4(14) . 2_676 ?
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
Br01 C1 1.876(12) . ?
Br02 C2 1.884(14) . ?
O1 C9 1.198(18) . ?
O2 C10 1.249(16) . ?
O3 C4 1.320(14) . ?
O3 C8 1.460(14) . ?
O4 C5 1.374(15) . ?
O4 C7 1.452(17) . ?
O5 C22 1.165(19) . ?
O6 C23 1.202(18) . ?
N1 C10 1.377(17) . ?
N1 C9 1.424(18) . ?
N1 C11 1.462(17) . ?
N2 C23 1.38(2) . ?
N2 C22 1.42(2) . ?
N2 C24 1.485(19) . ?
C1 C2 1.408(18) . ?
C1 C6 1.428(18) . ?
C2 C3 1.381(17) . ?
C3 C4 1.395(18) . ?
C4 C5 1.398(17) . ?
C5 C6 1.355(17) . ?
C9 C19 1.51(2) . ?
C10 C21 1.456(17) . ?
C11 C12 1.53(2) . ?
C12 C13 1.53(2) . ?
C12 C15 1.55(2) . ?
C13 C14 1.44(3) . ?
C15 C16 1.44(2) . ?
C16 C17 1.52(3) . ?
C17 C18 1.46(4) . ?
C19 C20 1.381(17) . ?
C19 C21 1.393(17) . ?
C20 C21 1.396(17) 2_566 ?
C22 C32 1.51(2) . ?
C23 C33 1.45(2) . ?
C24 C25 1.53(2) . ?
C25 C28 1.45(3) . ?
C25 C26 1.57(3) . ?
C26 C27 1.47(3) . ?
C28 C29 1.61(3) . ?
C29 C30 1.66(4) . ?
C30 C31 1.55(4) . ?
C32 C34 1.360(18) . ?
C32 C33 1.407(19) . ?
C33 C34 1.390(18) 2_676 ?
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
C6 C1 C2 C3 2.2(18) . . . . ?
Br01 C1 C2 C3 -178.1(10) . . . . ?
C6 C1 C2 Br02 -179.5(9) . . . . ?
Br01 C1 C2 Br02 0.2(15) . . . . ?
C1 C2 C3 C4 -1.9(19) . . . . ?
Br02 C2 C3 C4 179.7(10) . . . . ?
C8 O3 C4 C3 7(2) . . . . ?
C8 O3 C4 C5 -173.0(13) . . . . ?
C2 C3 C4 O3 -179.2(13) . . . . ?
C2 C3 C4 C5 0.5(19) . . . . ?
C7 O4 C5 C6 2(2) . . . . ?
C7 O4 C5 C4 -177.0(13) . . . . ?
O3 C4 C5 C6 -179.5(13) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
O3 C4 C5 O4 0.0(18) . . . . ?
C3 C4 C5 O4 -179.7(11) . . . . ?
O4 C5 C6 C1 -179.9(12) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
Br01 C1 C6 C5 179.2(11) . . . . ?
C10 N1 C9 O1 -178.3(16) . . . . ?
C11 N1 C9 O1 6(3) . . . . ?
C10 N1 C9 C19 -1.0(16) . . . . ?
C11 N1 C9 C19 -176.6(12) . . . . ?
C9 N1 C10 O2 -176.2(14) . . . . ?
C11 N1 C10 O2 -1(2) . . . . ?
C9 N1 C10 C21 -0.2(16) . . . . ?
C11 N1 C10 C21 175.2(13) . . . . ?
C10 N1 C11 C12 81.4(18) . . . . ?
C9 N1 C11 C12 -103.6(17) . . . . ?
N1 C11 C12 C13 57(2) . . . . ?
N1 C11 C12 C15 -176.4(14) . . . . ?
C11 C12 C13 C14 -174(2) . . . . ?
C15 C12 C13 C14 60(3) . . . . ?
C13 C12 C15 C16 -162(2) . . . . ?
C11 C12 C15 C16 69(3) . . . . ?
C12 C15 C16 C17 175(2) . . . . ?
C15 C16 C17 C18 -178(4) . . . . ?
O1 C9 C19 C20 -7(3) . . . . ?
N1 C9 C19 C20 176.1(14) . . . . ?
O1 C9 C19 C21 179.1(17) . . . . ?
N1 C9 C19 C21 2.0(15) . . . . ?
C21 C19 C20 C21 -6(2) . . . 2_566 ?
C9 C19 C20 C21 -179.2(13) . . . 2_566 ?
C20 C19 C21 C20 6(2) . . . 2_566 ?
C9 C19 C21 C20 -179.4(12) . . . 2_566 ?
C20 C19 C21 C10 -176.8(13) . . . . ?
C9 C19 C21 C10 -2.1(15) . . . . ?
O2 C10 C21 C19 177.3(14) . . . . ?
N1 C10 C21 C19 1.5(15) . . . . ?
O2 C10 C21 C20 -6(2) . . . 2_566 ?
N1 C10 C21 C20 178.4(13) . . . 2_566 ?
C23 N2 C22 O5 179.2(17) . . . . ?
C24 N2 C22 O5 5(3) . . . . ?
C23 N2 C22 C32 -0.7(17) . . . . ?
C24 N2 C22 C32 -175.3(13) . . . . ?
C22 N2 C23 O6 177.4(15) . . . . ?
C24 N2 C23 O6 -8(2) . . . . ?
C22 N2 C23 C33 0.4(17) . . . . ?
C24 N2 C23 C33 174.8(14) . . . . ?
C23 N2 C24 C25 75(2) . . . . ?
C22 N2 C24 C25 -111(2) . . . . ?
N2 C24 C25 C28 63(2) . . . . ?
N2 C24 C25 C26 -166.3(18) . . . . ?
C28 C25 C26 C27 -66(3) . . . . ?
C24 C25 C26 C27 165(2) . . . . ?
C24 C25 C28 C29 62(2) . . . . ?
C26 C25 C28 C29 -64(3) . . . . ?
C25 C28 C29 C30 173(2) . . . . ?
C28 C29 C30 C31 174(2) . . . . ?
O5 C22 C32 C34 -3(3) . . . . ?
N2 C22 C32 C34 177.3(14) . . . . ?
O5 C22 C32 C33 -179.2(18) . . . . ?
N2 C22 C32 C33 0.8(16) . . . . ?
C34 C32 C33 C34 2(2) . . . 2_676 ?
C22 C32 C33 C34 178.8(12) . . . 2_676 ?
C34 C32 C33 C23 -177.5(13) . . . . ?
C22 C32 C33 C23 -0.6(16) . . . . ?
O6 C23 C33 C34 4(3) . . . 2_676 ?
N2 C23 C33 C34 -179.2(13) . . . 2_676 ?
O6 C23 C33 C32 -176.6(15) . . . . ?
N2 C23 C33 C32 0.1(16) . . . . ?
C33 C32 C34 C33 -2(2) . . . 2_676 ?
C22 C32 C34 C33 -178.0(13) . . . 2_676 ?
