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#$Date: 2024-02-04 14:04:20 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714893.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_7714893
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 In N2'
_chemical_formula_sum            'C38 H43 In N2'
_chemical_formula_weight         642.56
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-18
_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                 102.629(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0070(2)
_cell_length_b                   14.4092(2)
_cell_length_c                   14.7134(3)
_cell_measurement_reflns_used    24476
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.13
_cell_measurement_theta_min      3.08
_cell_volume                     1656.48(6)
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         75.958
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.891
_exptl_absorpt_correction_T_max  75.96
_exptl_absorpt_correction_T_min  3.07
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_rad          0.0488
_refine_diff_density_max         0.376
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0446
_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)+(0.0732P)²+1.1425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3011
_reflns_number_total             3569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03323f2.cif
_cod_data_source_block           4a-DPMMesInMe2
_cod_depositor_comments
'Adding full bibliography for 7714889--7714895.cif.'
_cod_database_code               7714893
_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.
;
_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) H24B(0.5) H24C(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
3.a Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10), C17(H17), C19(H19)
3.c 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), 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
In1 In 0.22129(5) 0.750000 0.76182(2) 0.03114(13) Uani 1 2 d S T P . .
N1 N 0.2676(4) 0.6469(2) 0.6602(2) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.3121(5) 0.6629(3) 0.5743(3) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.3421(5) 0.5758(3) 0.5350(3) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.374249 0.566406 0.477237 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3161(5) 0.5078(3) 0.5961(3) 0.0364(9) Uani 1 1 d . . . . .
H3 H 0.327803 0.442692 0.589177 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2679(5) 0.5546(3) 0.6717(3) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.3285(7) 0.750000 0.5346(4) 0.0300(11) Uani 1 2 d S T P . .
C6 C 0.3657(7) 0.750000 0.4388(4) 0.0304(11) Uani 1 2 d S T P . .
C7 C 0.2275(7) 0.750000 0.3606(4) 0.0317(11) Uani 1 2 d S T P . .
C8 C 0.2624(7) 0.750000 0.2726(4) 0.0361(12) Uani 1 2 d S T P . .
H8 H 0.169512 0.750000 0.219915 0.043 Uiso 1 2 calc RS T P . .
C9 C 0.4298(8) 0.750000 0.2585(4) 0.0329(11) Uani 1 2 d S T P . .
C10 C 0.5636(7) 0.750000 0.3367(4) 0.0350(12) Uani 1 2 d S T P . .
H10 H 0.677896 0.750000 0.328337 0.042 Uiso 1 2 calc RS T P . .
C11 C 0.5357(7) 0.750000 0.4280(4) 0.0330(11) Uani 1 2 d S T P . .
C12 C 0.0455(7) 0.750000 0.3718(4) 0.0402(13) Uani 1 2 d S T P . .
H12A H 0.012887 0.813044 0.385939 0.060 Uiso 0.5 1 calc GR . . A -1
H12B H 0.034901 0.708337 0.422890 0.060 Uiso 0.5 1 calc GR . . A -1
H12C H -0.030010 0.728619 0.313936 0.060 Uiso 0.5 1 calc GR . . A -1
C13 C 0.4600(9) 0.750000 0.1609(4) 0.0434(14) Uani 1 2 d S T P . .
H13A H 0.577404 0.770268 0.162251 0.065 Uiso 0.5 1 calc GR . . B -1
H13B H 0.379230 0.792551 0.121961 0.065 Uiso 0.5 1 calc GR . . B -1
H13C H 0.443169 0.687181 0.134960 0.065 Uiso 0.5 1 calc GR . . B -1
C14 C 0.6834(7) 0.750000 0.5105(4) 0.0402(13) Uani 1 2 d S T P . .
H14A H 0.660232 0.706424 0.557424 0.060 Uiso 0.5 1 calc GR . . C -1
H14B H 0.698836 0.812526 0.537257 0.060 Uiso 0.5 1 calc GR . . C -1
H14C H 0.787604 0.731049 0.490886 0.060 Uiso 0.5 1 calc GR . . C -1
C15 C 0.2225(5) 0.5113(3) 0.7548(3) 0.0303(7) Uani 1 1 d . . . . .
C16 C 0.0515(5) 0.4919(3) 0.7551(3) 0.0325(8) Uani 1 1 d . . . . .
C17 C 0.0119(5) 0.4492(3) 0.8322(3) 0.0363(9) Uani 1 1 d . . . . .
H17 H -0.104420 0.436213 0.832236 0.044 Uiso 1 1 calc R . . . .
C18 C 0.1387(5) 0.4247(3) 0.9096(3) 0.0348(8) Uani 1 1 d . . . . .
C19 C 0.3078(5) 0.4442(3) 0.9073(3) 0.0348(8) Uani 1 1 d . . . . .
H19 H 0.395736 0.428099 0.959455 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3523(5) 0.4863(3) 0.8313(3) 0.0324(8) Uani 1 1 d . . . . .
C21 C -0.0904(6) 0.5161(3) 0.6719(3) 0.0429(10) Uani 1 1 d . . . . .
H21A H -0.096163 0.583592 0.663733 0.064 Uiso 1 1 calc GR . . . .
H21B H -0.199878 0.493206 0.682404 0.064 Uiso 1 1 calc GR . . . .
H21C H -0.066771 0.487038 0.615794 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.0931(6) 0.3797(3) 0.9928(3) 0.0426(10) Uani 1 1 d . . . . .
H22A H 0.072780 0.427751 1.036341 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.187435 0.339693 1.023787 0.064 Uiso 1 1 calc GR . . . .
H22C H -0.010705 0.342385 0.972782 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.5386(5) 0.5014(3) 0.8287(3) 0.0395(9) Uani 1 1 d . . . . .
H23A H 0.567801 0.463080 0.779332 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.611236 0.483750 0.888848 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.557334 0.566918 0.816275 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.4383(9) 0.750000 0.8776(5) 0.0496(16) Uani 1 2 d S T P . .
H24A H 0.544037 0.750000 0.854369 0.074 Uiso 1 2 calc RS T P . .
H24B H 0.434871 0.805532 0.915624 0.074 Uiso 0.5 1 calc R . . . .
H24C H 0.434871 0.694468 0.915624 0.074 Uiso 0.5 1 calc R . . . .
C25 C -0.0401(8) 0.750000 0.7746(5) 0.0448(14) Uani 1 2 d S T P . .
H25A H -0.114771 0.763987 0.714012 0.067 Uiso 0.5 1 calc GR . . D -1
H25B H -0.055818 0.797201 0.819982 0.067 Uiso 0.5 1 calc GR . . D -1
H25C H -0.069294 0.688812 0.795758 0.067 Uiso 0.5 1 calc GR . . D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 In1 N1 85.11(17) . 4_575 ?
C24 In1 N1 108.18(17) . . ?
C24 In1 N1 108.18(17) . 4_575 ?
C25 In1 N1 111.94(15) . 4_575 ?
C25 In1 N1 111.94(15) . . ?
C25 In1 C24 124.5(3) . . ?
C1 N1 In1 128.0(3) . . ?
C4 N1 In1 125.5(3) . . ?
C4 N1 C1 106.4(3) . . ?
N1 C1 C2 108.6(3) . . ?
C5 C1 N1 126.0(4) . . ?
C5 C1 C2 125.4(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.2(4) . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C3 111.3(3) . . ?
N1 C4 C15 121.7(4) . . ?
C3 C4 C15 126.9(4) . . ?
C1 C5 C1 126.9(5) 4_575 . ?
C1 C5 C6 116.6(3) 4_575 . ?
C1 C5 C6 116.6(3) . . ?
C7 C6 C5 119.0(5) . . ?
C11 C6 C5 120.1(5) . . ?
C11 C6 C7 120.9(5) . . ?
C6 C7 C12 121.1(5) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C12 120.2(5) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(5) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C13 120.0(5) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 C13 122.2(5) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C10 117.9(5) . . ?
C6 C11 C14 121.4(5) . . ?
C10 C11 C14 120.7(5) . . ?
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 C4 120.1(3) . . ?
C16 C15 C20 120.0(4) . . ?
C20 C15 C4 119.8(4) . . ?
C15 C16 C21 120.8(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C21 119.8(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C22 120.8(4) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C22 121.3(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C23 120.3(4) . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 C23 120.7(4) . . ?
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 . . ?
In1 C24 H24A 109.5 . . ?
In1 C24 H24B 109.5 . . ?
In1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
In1 C25 H25A 109.5 . . ?
In1 C25 H25B 109.5 . . ?
In1 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
In1 N1 2.196(3) 4_575 ?
In1 N1 2.196(3) . ?
In1 C24 2.151(6) . ?
In1 C25 2.142(6) . ?
N1 C1 1.404(5) . ?
N1 C4 1.341(5) . ?
C1 C2 1.425(5) . ?
C1 C5 1.403(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(5) . ?
C4 C15 1.486(5) . ?
C5 C6 1.502(7) . ?
C6 C7 1.412(7) . ?
C6 C11 1.404(8) . ?
C7 C8 1.382(8) . ?
C7 C12 1.502(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(8) . ?
C9 C10 1.391(8) . ?
C9 C13 1.508(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(8) . ?
C11 C14 1.498(7) . ?
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 1.398(6) . ?
C15 C20 1.401(5) . ?
C16 C17 1.387(6) . ?
C16 C21 1.518(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 C19 1.391(6) . ?
C18 C22 1.500(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(6) . ?
C20 C23 1.517(6) . ?
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
In1 N1 C1 C2 175.6(3) . . . . ?
In1 N1 C1 C5 -3.1(6) . . . . ?
In1 N1 C4 C3 -175.2(3) . . . . ?
In1 N1 C4 C15 4.8(5) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N1 C1 C5 C1 3.4(9) . . . 4_575 ?
N1 C1 C5 C6 -175.9(4) . . . . ?
N1 C4 C15 C16 86.9(5) . . . . ?
N1 C4 C15 C20 -95.9(5) . . . . ?
C1 N1 C4 C3 1.4(4) . . . . ?
C1 N1 C4 C15 -178.6(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C5 C6 C7 89.7(4) . . . . ?
C1 C5 C6 C7 -89.7(4) 4_575 . . . ?
C1 C5 C6 C11 90.3(4) 4_575 . . . ?
C1 C5 C6 C11 -90.3(4) . . . . ?
C2 C1 C5 C1 -175.0(3) . . . 4_575 ?
C2 C1 C5 C6 5.7(7) . . . . ?
C2 C3 C4 N1 -1.4(5) . . . . ?
C2 C3 C4 C15 178.7(4) . . . . ?
C3 C4 C15 C16 -93.2(5) . . . . ?
C3 C4 C15 C20 84.0(5) . . . . ?
C4 N1 C1 C2 -0.9(4) . . . . ?
C4 N1 C1 C5 -179.5(4) . . . . ?
C4 C15 C16 C17 178.2(4) . . . . ?
C4 C15 C16 C21 -1.1(6) . . . . ?
C4 C15 C20 C19 -178.5(4) . . . . ?
C4 C15 C20 C23 -1.3(6) . . . . ?
C5 C1 C2 C3 178.7(4) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C5 C6 C7 C12 0.000(1) . . . . ?
C5 C6 C11 C10 180.000(2) . . . . ?
C5 C6 C11 C14 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C6 C11 C10 0.000(2) . . . . ?
C7 C6 C11 C14 180.000(2) . . . . ?
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(2) . . . . ?
C9 C10 C11 C14 180.000(1) . . . . ?
C11 C6 C7 C8 0.000(2) . . . . ?
C11 C6 C7 C12 180.000(1) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
C13 C9 C10 C11 180.000(1) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C16 C15 C20 C23 175.9(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 C17 C18 C22 179.1(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C18 C19 C20 C23 -176.3(4) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C20 C15 C16 C21 -178.3(4) . . . . ?
C21 C16 C17 C18 179.1(4) . . . . ?
C22 C18 C19 C20 -179.5(4) . . . . ?
