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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/7/71/48/7714890.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_7714890
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 Ga N2'
_chemical_formula_sum            'C38 H43 Ga N2'
_chemical_formula_weight         597.46
_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                 103.255(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0255(3)
_cell_length_b                   14.4109(5)
_cell_length_c                   14.5282(6)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.531
_cell_measurement_theta_min      2.607
_cell_volume                     1635.49(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.989
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.681
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8870. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+0.6662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6422
_reflns_number_total             7725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03323f2.cif
_cod_data_source_block           rrpx170_0m
_cod_depositor_comments
'Adding full bibliography for 7714889--7714895.cif.'
_cod_database_code               7714890
_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   0.915
_shelx_estimated_absorpt_t_min   0.792
_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: H20A(0.5) H20B(0.5) H20C(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 H22A(0.5) H22B(0.5) H22C(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), C7(H7), C9(H9), C16(H16), C18(H18)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), 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
Ga1 Ga 0.24335(2) 0.750000 0.74921(2) 0.01615(4) Uani 1 2 d S T P . .
N1 N 0.27473(11) 0.64996(6) 0.65943(6) 0.01646(14) Uani 1 1 d . . . . .
C1 C 0.27225(13) 0.55759(7) 0.67322(7) 0.01798(17) Uani 1 1 d . . . . .
C2 C 0.31587(15) 0.50963(8) 0.59711(7) 0.02265(19) Uani 1 1 d . . . . .
H2 H 0.324148 0.444293 0.590713 0.027 Uiso 1 1 calc R . . . .
C3 C 0.34402(14) 0.57583(7) 0.53409(7) 0.02020(18) Uani 1 1 d . . . . .
H3 H 0.375023 0.564713 0.475752 0.024 Uiso 1 1 calc R . . . .
C4 C 0.31816(12) 0.66369(7) 0.57241(7) 0.01667(16) Uani 1 1 d . . . . .
C5 C 0.22674(12) 0.51465(7) 0.75659(7) 0.01702(16) Uani 1 1 d . . . . .
C6 C 0.35696(12) 0.48597(7) 0.83299(7) 0.01811(17) Uani 1 1 d . . . . .
C7 C 0.31263(13) 0.44233(7) 0.90954(7) 0.01966(17) Uani 1 1 d . . . . .
H7 H 0.400536 0.424023 0.962056 0.024 Uiso 1 1 calc R . . . .
C8 C 0.14230(13) 0.42486(7) 0.91095(7) 0.01966(18) Uani 1 1 d . . . . .
C9 C 0.01556(13) 0.45190(8) 0.83305(8) 0.02117(18) Uani 1 1 d . . . . .
H9 H -0.100835 0.439424 0.832660 0.025 Uiso 1 1 calc R . . . .
C10 C 0.05467(13) 0.49674(7) 0.75565(7) 0.01984(18) Uani 1 1 d . . . . .
C11 C 0.54233(13) 0.49900(9) 0.83062(8) 0.0241(2) Uani 1 1 d . . . . .
H11A H 0.615069 0.483039 0.892466 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.562004 0.563851 0.815787 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.570416 0.458578 0.782079 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.09595(16) 0.37832(8) 0.99448(9) 0.0277(2) Uani 1 1 d . . . . .
H12A H 0.191949 0.339870 1.027407 0.041 Uiso 1 1 calc GR . . . .
H12B H -0.005217 0.339178 0.972529 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.070961 0.425631 1.037874 0.041 Uiso 1 1 calc GR . . . .
C13 C -0.08622(15) 0.52243(10) 0.67192(9) 0.0299(2) Uani 1 1 d . . . . .
H13A H -0.196883 0.504016 0.683906 0.045 Uiso 1 1 calc GR . . . .
H13B H -0.068360 0.490361 0.615480 0.045 Uiso 1 1 calc GR . . . .
H13C H -0.085177 0.589651 0.661850 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.36786(17) 0.750000 0.43442(9) 0.0159(2) Uani 1 2 d S T P . .
C15 C 0.53617(18) 0.750000 0.42207(10) 0.0182(2) Uani 1 2 d S T P . .
C16 C 0.56166(19) 0.750000 0.33003(11) 0.0210(3) Uani 1 2 d S T P . .
H16 H 0.675320 0.750000 0.321162 0.025 Uiso 1 2 calc RS T P . .
C17 C 0.4256(2) 0.750000 0.25111(10) 0.0192(2) Uani 1 2 d S T P . .
C18 C 0.26001(18) 0.750000 0.26538(10) 0.0194(3) Uani 1 2 d S T P . .
H18 H 0.165804 0.750000 0.212095 0.023 Uiso 1 2 calc RS T P . .
C19 C 0.22884(17) 0.750000 0.35594(10) 0.0174(2) Uani 1 2 d S T P . .
C20 C 0.6864(2) 0.750000 0.50653(12) 0.0275(3) Uani 1 2 d S T P . .
H20A H 0.664319 0.793557 0.554150 0.041 Uiso 0.5 1 calc GR . . A -1
H20B H 0.790038 0.768966 0.486591 0.041 Uiso 0.5 1 calc GR . . A -1
H20C H 0.702455 0.687477 0.533656 0.041 Uiso 0.5 1 calc GR . . A -1
C21 C 0.4537(2) 0.750000 0.15192(12) 0.0275(3) Uani 1 2 d S T P . .
H21A H 0.373507 0.793318 0.112697 0.041 Uiso 0.5 1 calc GR . . B -1
H21B H 0.434443 0.687406 0.125236 0.041 Uiso 0.5 1 calc GR . . B -1
H21C H 0.571382 0.769276 0.153414 0.041 Uiso 0.5 1 calc GR . . B -1
C22 C 0.04685(19) 0.750000 0.36704(11) 0.0263(3) Uani 1 2 d S T P . .
H22A H 0.014152 0.813136 0.380759 0.039 Uiso 0.5 1 calc GR . . C -1
H22B H 0.037208 0.708764 0.419204 0.039 Uiso 0.5 1 calc GR . . C -1
H22C H -0.029261 0.728100 0.308371 0.039 Uiso 0.5 1 calc GR . . C -1
C23 C 0.33428(17) 0.750000 0.53199(9) 0.0159(2) Uani 1 2 d S T P . .
C24 C 0.4415(3) 0.750000 0.85804(12) 0.0310(4) Uani 1 2 d S T P . .
H24A H 0.446183 0.690870 0.891851 0.047 Uiso 0.5 1 calc GR . . D -1
H24B H 0.430197 0.801031 0.900767 0.047 Uiso 0.5 1 calc GR . . D -1
H24C H 0.546916 0.758099 0.835666 0.047 Uiso 0.5 1 calc GR . . D -1
C25 C 0.0112(2) 0.750000 0.77227(13) 0.0291(3) Uani 1 2 d S T P . .
H25A H -0.010546 0.809675 0.799662 0.044 Uiso 0.5 1 calc GR . . E -1
H25B H 0.001259 0.699860 0.816258 0.044 Uiso 0.5 1 calc GR . . E -1
H25C H -0.072627 0.740465 0.712384 0.044 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'
Ga Ga 0.2307 1.6083 '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 Ga1 N1 92.34(5) 4_575 . ?
C24 Ga1 N1 108.94(5) . . ?
C24 Ga1 N1 108.94(5) . 4_575 ?
C25 Ga1 N1 112.16(4) . 4_575 ?
C25 Ga1 N1 112.16(4) . . ?
C25 Ga1 C24 119.05(9) . . ?
C1 N1 Ga1 127.41(7) . . ?
C1 N1 C4 106.80(8) . . ?
C4 N1 Ga1 125.59(7) . . ?
N1 C1 C2 110.60(9) . . ?
N1 C1 C5 123.38(9) . . ?
C2 C1 C5 126.01(9) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.81(9) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.26(9) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.52(9) . . ?
C23 C4 N1 124.93(9) . . ?
C23 C4 C3 126.54(9) . . ?
C6 C5 C1 119.53(9) . . ?
C6 C5 C10 120.51(9) . . ?
C10 C5 C1 119.79(9) . . ?
C5 C6 C11 120.39(9) . . ?
C7 C6 C5 119.01(9) . . ?
C7 C6 C11 120.56(9) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.59(9) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C12 121.08(10) . . ?
C9 C8 C7 118.24(9) . . ?
C9 C8 C12 120.68(10) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.86(9) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C13 121.24(10) . . ?
C9 C10 C5 118.75(9) . . ?
C9 C10 C13 119.99(10) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C23 120.46(12) . . ?
C19 C14 C15 120.43(12) . . ?
C19 C14 C23 119.10(12) . . ?
C14 C15 C20 120.59(13) . . ?
C16 C15 C14 118.60(13) . . ?
C16 C15 C20 120.81(13) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.94(13) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 118.28(13) . . ?
C16 C17 C21 121.76(14) . . ?
C18 C17 C21 119.97(14) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.65(13) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C22 121.60(12) . . ?
C18 C19 C14 119.11(12) . . ?
C18 C19 C22 119.29(13) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 C4 126.31(12) . 4_575 ?
C4 C23 C14 116.84(6) 4_575 . ?
C4 C23 C14 116.84(6) . . ?
Ga1 C24 H24A 109.5 . . ?
Ga1 C24 H24B 109.5 . . ?
Ga1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ga1 C25 H25A 109.5 . . ?
Ga1 C25 H25B 109.5 . . ?
Ga1 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
Ga1 N1 1.9984(8) . ?
Ga1 N1 1.9983(8) 4_575 ?
Ga1 C24 1.9689(17) . ?
Ga1 C25 1.9668(17) . ?
N1 C1 1.3470(13) . ?
N1 C4 1.4005(12) . ?
C1 C2 1.4143(14) . ?
C1 C5 1.4787(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3764(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4173(14) . ?
C4 C23 1.3941(11) . ?
C5 C6 1.4010(14) . ?
C5 C10 1.4018(14) . ?
C6 C7 1.3931(14) . ?
C6 C11 1.5077(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.3948(14) . ?
C8 C9 1.3926(15) . ?
C8 C12 1.5059(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3938(15) . ?
C10 C13 1.5049(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.4028(19) . ?
C14 C19 1.4005(19) . ?
C14 C23 1.5024(18) . ?
C15 C16 1.398(2) . ?
C15 C20 1.510(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 C18 1.391(2) . ?
C17 C21 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3944(19) . ?
C19 C22 1.506(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
Ga1 N1 C1 C2 -174.28(7) . . . . ?
Ga1 N1 C1 C5 6.65(14) . . . . ?
Ga1 N1 C4 C3 174.58(7) . . . . ?
Ga1 N1 C4 C23 -4.83(15) . . . . ?
N1 C1 C2 C3 -0.70(13) . . . . ?
N1 C1 C5 C6 -98.26(12) . . . . ?
N1 C1 C5 C10 86.46(13) . . . . ?
N1 C4 C23 C4 3.2(2) . . . 4_575 ?
N1 C4 C23 C14 -175.16(10) . . . . ?
C1 N1 C4 C3 -0.65(11) . . . . ?
C1 N1 C4 C23 179.94(11) . . . . ?
C1 C2 C3 C4 0.27(12) . . . . ?
C1 C5 C6 C7 -177.52(9) . . . . ?
C1 C5 C6 C11 0.22(15) . . . . ?
C1 C5 C10 C9 176.74(9) . . . . ?
C1 C5 C10 C13 -1.44(16) . . . . ?
C2 C1 C5 C6 82.82(14) . . . . ?
C2 C1 C5 C10 -92.46(13) . . . . ?
C2 C3 C4 N1 0.23(12) . . . . ?
C2 C3 C4 C23 179.62(11) . . . . ?
C3 C4 C23 C4 -176.12(9) . . . 4_575 ?
C3 C4 C23 C14 5.54(18) . . . . ?
C4 N1 C1 C2 0.83(12) . . . . ?
C4 N1 C1 C5 -178.24(9) . . . . ?
C5 C1 C2 C3 178.34(10) . . . . ?
C5 C6 C7 C8 1.37(16) . . . . ?
C6 C5 C10 C9 1.50(15) . . . . ?
C6 C5 C10 C13 -176.67(10) . . . . ?
C6 C7 C8 C9 0.29(16) . . . . ?
C6 C7 C8 C12 -179.50(10) . . . . ?
C7 C8 C9 C10 -1.08(16) . . . . ?
C8 C9 C10 C5 0.20(16) . . . . ?
C8 C9 C10 C13 178.40(11) . . . . ?
C10 C5 C6 C7 -2.27(15) . . . . ?
C10 C5 C6 C11 175.47(10) . . . . ?
C11 C6 C7 C8 -176.37(10) . . . . ?
C12 C8 C9 C10 178.70(10) . . . . ?
C14 C15 C16 C17 0.000(0) . . . . ?
C15 C14 C19 C18 0.000(0) . . . . ?
C15 C14 C19 C22 180.000(0) . . . . ?
C15 C14 C23 C4 -90.75(10) . . . . ?
C15 C14 C23 C4 90.75(10) . . . 4_575 ?
C15 C16 C17 C18 0.000(0) . . . . ?
C15 C16 C17 C21 180.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C14 0.000(0) . . . . ?
C17 C18 C19 C22 180.000(0) . . . . ?
C19 C14 C15 C16 0.000(1) . . . . ?
C19 C14 C15 C20 180.000(0) . . . . ?
C19 C14 C23 C4 -89.25(10) . . . 4_575 ?
C19 C14 C23 C4 89.25(10) . . . . ?
C20 C15 C16 C17 180.000(0) . . . . ?
C21 C17 C18 C19 180.000(0) . . . . ?
C23 C14 C15 C16 180.000(0) . . . . ?
C23 C14 C15 C20 0.000(1) . . . . ?
C23 C14 C19 C18 180.000(0) . . . . ?
C23 C14 C19 C22 0.000(0) . . . . ?
