#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:04:20 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714892.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_7714892
loop_
_publ_author_name
'Erlemeier, Lukas'
'Müller, Marius J'
'Stuhrmann, Gina'
'Dunaj, Tobias'
'Werncke, Gunnar'
'Chatterjee, Sangam'
'von Hänisch, Carsten'
_publ_section_title
;
 Easy access to strongly fluorescent higher homologues of BODIPY.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              887
_journal_page_last               893
_journal_paper_doi               10.1039/d3dt03323f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H43 Al N2'
_chemical_formula_sum            'C38 H43 Al N2'
_chemical_formula_weight         554.72
_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_creation_date             2023-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.338(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0256(3)
_cell_length_b                   14.3869(7)
_cell_length_c                   14.5506(6)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.541
_cell_measurement_theta_min      2.608
_cell_volume                     1634.75(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.580
_diffrn_reflns_theta_min         2.018
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1385 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.9352. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_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     213
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+0.5635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4479
_reflns_number_total             5610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03323f2.cif
_cod_data_source_block           rrpx168_0m
_cod_depositor_comments
'Adding full bibliography for 7714889--7714895.cif.'
_cod_original_cell_volume        1634.74(12)
_cod_database_code               7714892
_shelx_shelxl_version_number     2016/6
_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   0.991
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H24A(0.5) H24B(0.5) H24C(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10), C17(H17), C19(H19)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Al1 Al 0.75468(6) 0.250000 0.25510(3) 0.01650(11) Uani 1 2 d S T P . .
N1 N 0.72539(11) 0.34882(6) 0.34071(6) 0.01617(17) Uani 1 1 d . . . . .
C1 C 0.72805(13) 0.44158(7) 0.32669(7) 0.01753(19) Uani 1 1 d . . . . .
C2 C 0.68501(15) 0.49027(8) 0.40229(8) 0.0220(2) Uani 1 1 d . . . . .
H2 H 0.677032 0.555781 0.408211 0.026 Uiso 1 1 calc R . . . .
C3 C 0.65690(14) 0.42455(7) 0.46565(7) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.626424 0.436195 0.523921 0.024 Uiso 1 1 calc R . . . .
C4 C 0.68183(13) 0.33628(7) 0.42789(7) 0.01662(19) Uani 1 1 d . . . . .
C5 C 0.66567(18) 0.250000 0.46877(10) 0.0157(3) Uani 1 2 d S T P . .
C6 C 0.63202(18) 0.250000 0.56610(10) 0.0159(3) Uani 1 2 d S T P . .
C7 C 0.46395(19) 0.250000 0.57855(10) 0.0181(3) Uani 1 2 d S T P . .
C8 C 0.4385(2) 0.250000 0.67034(11) 0.0208(3) Uani 1 2 d S T P . .
H8 H 0.324754 0.250000 0.679047 0.025 Uiso 1 2 calc RS T P . .
C9 C 0.5742(2) 0.250000 0.74923(10) 0.0189(3) Uani 1 2 d S T P . .
C10 C 0.7400(2) 0.250000 0.73499(10) 0.0187(3) Uani 1 2 d S T P . .
H10 H 0.834287 0.250000 0.788259 0.022 Uiso 1 2 calc RS T P . .
C11 C 0.77127(19) 0.250000 0.64470(10) 0.0176(3) Uani 1 2 d S T P . .
C12 C 0.3135(2) 0.250000 0.49438(12) 0.0266(3) Uani 1 2 d S T P . .
H12A H 0.297372 0.187371 0.467296 0.040 Uiso 0.5 1 calc GR . . A -1
H12B H 0.335412 0.293625 0.446790 0.040 Uiso 0.5 1 calc GR . . A -1
H12C H 0.210051 0.269004 0.514369 0.040 Uiso 0.5 1 calc GR . . A -1
C13 C 0.5463(2) 0.250000 0.84823(11) 0.0259(3) Uani 1 2 d S T P . .
H13A H 0.565016 0.312768 0.874770 0.039 Uiso 0.5 1 calc GR . . B -1
H13B H 0.626956 0.206849 0.887509 0.039 Uiso 0.5 1 calc GR . . B -1
H13C H 0.428768 0.230383 0.846747 0.039 Uiso 0.5 1 calc GR . . B -1
C14 C 0.9536(2) 0.250000 0.63370(12) 0.0258(3) Uani 1 2 d S T P . .
H14A H 1.029932 0.271370 0.692525 0.039 Uiso 0.5 1 calc GR . . C -1
H14B H 0.963461 0.291763 0.582002 0.039 Uiso 0.5 1 calc GR . . C -1
H14C H 0.985961 0.186867 0.619413 0.039 Uiso 0.5 1 calc GR . . C -1
C15 C 0.77347(13) 0.48467(7) 0.24315(7) 0.01685(19) Uani 1 1 d . . . . .
C16 C 0.64272(13) 0.51328(7) 0.16683(7) 0.01782(19) Uani 1 1 d . . . . .
C17 C 0.68693(14) 0.55729(7) 0.09048(7) 0.0192(2) Uani 1 1 d . . . . .
H17 H 0.598845 0.575664 0.038067 0.023 Uiso 1 1 calc R . . . .
C18 C 0.85706(14) 0.57503(7) 0.08905(8) 0.0196(2) Uani 1 1 d . . . . .
C19 C 0.98372(14) 0.54794(8) 0.16663(8) 0.0207(2) Uani 1 1 d . . . . .
H19 H 1.100066 0.560508 0.166964 0.025 Uiso 1 1 calc R . . . .
C20 C 0.94532(14) 0.50290(7) 0.24394(7) 0.0194(2) Uani 1 1 d . . . . .
C21 C 0.45735(14) 0.50014(8) 0.16914(8) 0.0230(2) Uani 1 1 d . . . . .
H21A H 0.437366 0.434939 0.182882 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.384390 0.517124 0.107694 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.429806 0.539815 0.218349 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.90341(17) 0.62174(8) 0.00553(9) 0.0268(2) Uani 1 1 d . . . . .
H22A H 0.926383 0.574363 -0.038343 0.040 Uiso 1 1 calc GR . . . .
H22B H 1.005811 0.660087 0.027398 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.808132 0.661120 -0.026738 0.040 Uiso 1 1 calc GR . . . .
C23 C 1.08624(15) 0.47717(10) 0.32776(8) 0.0288(3) Uani 1 1 d . . . . .
H23A H 1.067328 0.508561 0.384252 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.196820 0.496462 0.316328 0.043 Uiso 1 1 calc GR . . . .
H23C H 1.086291 0.409727 0.337236 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.5633(3) 0.250000 0.14326(12) 0.0301(4) Uani 1 2 d S T P . .
H24A H 0.455240 0.242747 0.162977 0.045 Uiso 0.5 1 calc GR . . D -1
H24B H 0.577099 0.198365 0.101713 0.045 Uiso 0.5 1 calc GR . . D -1
H24C H 0.562090 0.308888 0.109258 0.045 Uiso 0.5 1 calc GR . . D -1
C25 C 0.9831(2) 0.250000 0.22758(13) 0.0288(4) Uani 1 2 d S T P . .
H25A H 1.000364 0.308374 0.196338 0.043 Uiso 0.5 1 calc GR . . E -1
H25B H 0.992342 0.197625 0.185990 0.043 Uiso 0.5 1 calc GR . . E -1
H25C H 1.070406 0.244002 0.286689 0.043 Uiso 0.5 1 calc GR . . E -1
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'
Al Al 0.0645 0.0514 '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'
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
N1 Al1 N1 94.25(5) . 4_565 ?
N1 Al1 C24 110.17(5) 4_565 . ?
N1 Al1 C24 110.17(5) . . ?
N1 Al1 C25 112.82(5) 4_565 . ?
N1 Al1 C25 112.82(5) . . ?
C24 Al1 C25 114.80(9) . . ?
C1 N1 Al1 128.21(7) . . ?
C1 N1 C4 106.22(8) . . ?
C4 N1 Al1 125.36(7) . . ?
N1 C1 C2 110.92(9) . . ?
N1 C1 C15 123.51(9) . . ?
C2 C1 C15 125.56(10) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.77(10) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.26(9) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.82(9) . . ?
C5 C4 N1 124.53(10) . . ?
C5 C4 C3 126.65(9) . . ?
C4 C5 C4 125.64(13) . 4_565 ?
C4 C5 C6 117.17(6) . . ?
C4 C5 C6 117.17(6) 4_565 . ?
C7 C6 C5 120.64(13) . . ?
C7 C6 C11 120.27(13) . . ?
C11 C6 C5 119.09(12) . . ?
C6 C7 C12 120.59(13) . . ?
C8 C7 C6 118.75(14) . . ?
C8 C7 C12 120.66(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.04(14) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.11(13) . . ?
C8 C9 C13 121.91(14) . . ?
C10 C9 C13 119.97(14) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.75(14) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C14 121.56(13) . . ?
C10 C11 C6 119.09(13) . . ?
C10 C11 C14 119.35(13) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C1 119.43(9) . . ?
C20 C15 C1 119.94(9) . . ?
C20 C15 C16 120.46(9) . . ?
C15 C16 C21 120.50(9) . . ?
C17 C16 C15 118.88(9) . . ?
C17 C16 C21 120.57(9) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.69(10) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C22 121.20(10) . . ?
C19 C18 C17 118.17(10) . . ?
C19 C18 C22 120.63(10) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.00(10) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C23 120.97(10) . . ?
C19 C20 C15 118.76(10) . . ?
C19 C20 C23 120.25(10) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 H25A 109.5 . . ?
Al1 C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Al1 N1 1.9399(9) . ?
Al1 N1 1.9400(9) 4_565 ?
Al1 C24 1.9631(18) . ?
Al1 C25 1.9643(18) . ?
N1 C1 1.3510(13) . ?
N1 C4 1.4030(12) . ?
C1 C2 1.4124(14) . ?
C1 C15 1.4830(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3751(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4160(14) . ?
C4 C5 1.3954(12) . ?
C5 C6 1.5016(19) . ?
C6 C7 1.402(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.508(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 C10 1.393(2) . ?
C9 C13 1.508(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 C14 1.509(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4021(14) . ?
C15 C20 1.4014(14) . ?
C16 C17 1.3938(14) . ?
C16 C21 1.5078(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3939(15) . ?
C18 C19 1.3893(15) . ?
C18 C22 1.5085(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3929(15) . ?
C20 C23 1.5057(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
Al1 N1 C1 C2 174.23(8) . . . . ?
Al1 N1 C1 C15 -6.73(15) . . . . ?
Al1 N1 C4 C3 -174.68(7) . . . . ?
Al1 N1 C4 C5 4.99(15) . . . . ?
N1 C1 C2 C3 0.73(13) . . . . ?
N1 C1 C15 C16 98.18(13) . . . . ?
N1 C1 C15 C20 -86.66(13) . . . . ?
N1 C4 C5 C4 -3.3(2) . . . 4_565 ?
N1 C4 C5 C6 175.20(11) . . . . ?
C1 N1 C4 C3 0.48(11) . . . . ?
C1 N1 C4 C5 -179.85(11) . . . . ?
C1 C2 C3 C4 -0.40(12) . . . . ?
C1 C15 C16 C17 177.28(9) . . . . ?
C1 C15 C16 C21 -0.26(15) . . . . ?
C1 C15 C20 C19 -176.59(10) . . . . ?
C1 C15 C20 C23 1.56(16) . . . . ?
C2 C1 C15 C16 -82.92(14) . . . . ?
C2 C1 C15 C20 92.24(14) . . . . ?
C2 C3 C4 N1 -0.04(12) . . . . ?
C2 C3 C4 C5 -179.69(12) . . . . ?
C3 C4 C5 C4 176.32(9) . . . 4_565 ?
C3 C4 C5 C6 -5.19(19) . . . . ?
C4 N1 C1 C2 -0.75(12) . . . . ?
C4 N1 C1 C15 178.30(9) . . . . ?
C4 C5 C6 C7 90.69(11) . . . . ?
C4 C5 C6 C7 -90.69(11) 4_565 . . . ?
C4 C5 C6 C11 89.31(11) 4_565 . . . ?
C4 C5 C6 C11 -89.31(11) . . . . ?
C5 C6 C7 C8 180.000(0) . . . . ?
C5 C6 C7 C12 0.000(1) . . . . ?
C5 C6 C11 C10 180.000(1) . . . . ?
C5 C6 C11 C14 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C6 C11 C10 0.000(1) . . . . ?
C7 C6 C11 C14 180.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C7 C8 C9 C13 180.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 C6 0.000(1) . . . . ?
C9 C10 C11 C14 180.000(1) . . . . ?
C11 C6 C7 C8 0.000(1) . . . . ?
C11 C6 C7 C12 180.000(1) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
C13 C9 C10 C11 180.000(1) . . . . ?
C15 C1 C2 C3 -178.28(10) . . . . ?
C15 C16 C17 C18 -1.25(16) . . . . ?
C16 C15 C20 C19 -1.48(16) . . . . ?
C16 C15 C20 C23 176.67(10) . . . . ?
C16 C17 C18 C19 -0.29(16) . . . . ?
C16 C17 C18 C22 179.30(10) . . . . ?
C17 C18 C19 C20 0.98(16) . . . . ?
C18 C19 C20 C15 -0.10(16) . . . . ?
C18 C19 C20 C23 -178.27(11) . . . . ?
C20 C15 C16 C17 2.14(15) . . . . ?
C20 C15 C16 C21 -175.39(10) . . . . ?
C21 C16 C17 C18 176.28(10) . . . . ?
C22 C18 C19 C20 -178.61(10) . . . . ?
