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#$Date: 2022-08-31 12:37:44 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105730.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_8105730
loop_
_publ_author_name
'Hu, Xin'
'Jia, Guo-Kai'
'Ding, Man-Hua'
_publ_section_title
;
 Crystal structure of
 3,6-di-tert-butyl-1-iodo-9-methyl-8-(pyren-1-ylethynyl)-9H-carbazole,
 C39H34IN
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               487
_journal_paper_doi               10.1515/ncrs-2022-0094
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C39 H34 I N'
_chemical_formula_sum            'C39 H34 I N'
_chemical_formula_weight         643.57
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.651(2)
_cell_length_b                   7.0023(14)
_cell_length_c                   18.716(4)
_cell_measurement_reflns_used    3053
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      2.63
_cell_volume                     1513.9(5)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.097
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            corlourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.98
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0410
_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)+(0.0483P)²+0.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2478
_reflns_number_total             3700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0094_suppl.cif
_cod_data_source_block           11
_cod_original_cell_volume        1513.8(5)
_cod_database_code               8105730
_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: H9B(0.5) H9C(0.5) H16B(0.5) H16C(0.5) H19B(0.5) H19C(0.5)
3.a Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C13(H13), C15(H15), C23(H23), C24(H24), C26(H26), C27(H27),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C)
;
_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
I1 I 0.44251(3) 0.250000 0.91533(2) 0.06237(16) Uani 1 2 d S T P . .
N1 N 0.6342(3) 0.250000 0.77418(18) 0.0369(8) Uani 1 2 d S T P . .
C1 C 0.6216(4) 0.250000 0.9103(2) 0.0398(10) Uani 1 2 d S T P . .
C2 C 0.6905(4) 0.250000 0.9763(2) 0.0434(11) Uani 1 2 d S T P . .
H2 H 0.654128 0.250000 1.017666 0.052 Uiso 1 2 calc R U P . .
C3 C 0.8115(3) 0.250000 0.9848(2) 0.0343(9) Uani 1 2 d S T P . .
C4 C 0.8634(4) 0.250000 0.9230(2) 0.0380(10) Uani 1 2 d S T P . .
H4 H 0.943783 0.250000 0.926736 0.046 Uiso 1 2 calc R U P . .
C5 C 0.7989(3) 0.250000 0.8549(2) 0.0362(10) Uani 1 2 d S T P . .
C6 C 0.6759(4) 0.250000 0.8473(2) 0.0368(10) Uani 1 2 d S T P . .
C7 C 0.8768(4) 0.250000 1.0609(2) 0.0430(11) Uani 1 2 d S T P . .
C8 C 0.8456(3) 0.4285(6) 1.10182(19) 0.0635(11) Uani 1 1 d . . . . .
H8A H 0.862445 0.540634 1.075541 0.095 Uiso 1 1 calc R U . . .
H8B H 0.890222 0.430642 1.148709 0.095 Uiso 1 1 calc R U . . .
H8C H 0.764644 0.426078 1.106782 0.095 Uiso 1 1 calc R U . . .
C9 C 1.0081(4) 0.250000 1.0610(3) 0.0544(13) Uani 1 2 d S T P . .
H9A H 1.045756 0.250000 1.109763 0.082 Uiso 1 2 calc R U P . .
H9B H 1.030477 0.138060 1.036598 0.082 Uiso 0.5 1 calc R U P . .
H9C H 1.030477 0.361940 1.036599 0.082 Uiso 0.5 1 calc R U P . .
C10 C 0.8315(3) 0.250000 0.7842(2) 0.0349(9) Uani 1 2 d S T P . .
C11 C 0.7283(4) 0.250000 0.7356(2) 0.0375(10) Uani 1 2 d S T P . .
C12 C 0.7349(4) 0.250000 0.6609(2) 0.0391(10) Uani 1 2 d S T P . .
C13 C 0.8442(4) 0.250000 0.6393(2) 0.0459(11) Uani 1 2 d S T P . .
H13 H 0.849205 0.250000 0.590073 0.055 Uiso 1 2 calc R U P . .
C14 C 0.9472(4) 0.250000 0.6865(2) 0.0434(11) Uani 1 2 d S T P . .
C15 C 0.9397(4) 0.250000 0.7600(2) 0.0400(10) Uani 1 2 d S T P . .
H15 H 1.006672 0.250000 0.793043 0.048 Uiso 1 2 calc R U P . .
C16 C 0.5128(4) 0.250000 0.7422(3) 0.0529(13) Uani 1 2 d S T P . .
H16A H 0.464126 0.250000 0.779846 0.079 Uiso 1 2 calc R U P . .
H16B H 0.497335 0.361940 0.712962 0.079 Uiso 0.5 1 calc R U P . .
H16C H 0.497334 0.138060 0.712962 0.079 Uiso 0.5 1 calc R U P . .
C17 C 1.0635(4) 0.250000 0.6563(3) 0.0528(13) Uani 1 2 d S T P . .
C18 C 1.0726(4) 0.0716(8) 0.6096(3) 0.0972(17) Uani 1 1 d . . . . .
H18A H 1.064630 -0.040797 0.637901 0.146 Uiso 1 1 calc R U . . .
H18B H 1.146578 0.070034 0.592228 0.146 Uiso 1 1 calc R U . . .
H18C H 1.012257 0.074031 0.569416 0.146 Uiso 1 1 calc R U . . .
C19 C 1.1672(5) 0.250000 0.7144(3) 0.101(3) Uani 1 2 d S T P . .
H19A H 1.237110 0.250000 0.692320 0.152 Uiso 1 2 calc R U P . .
H19B H 1.165074 0.361940 0.743785 0.152 Uiso 0.5 1 calc R U P . .
H19C H 1.165074 0.138060 0.743784 0.152 Uiso 0.5 1 calc R U P . .
C20 C 0.6369(4) 0.250000 0.6061(2) 0.0435(11) Uani 1 2 d S T P . .
C21 C 0.5621(4) 0.250000 0.5555(3) 0.0454(11) Uani 1 2 d S T P . .
C22 C 0.4706(4) 0.250000 0.4963(2) 0.0411(10) Uani 1 2 d S T P . .
C23 C 0.3553(4) 0.250000 0.5103(3) 0.0511(12) Uani 1 2 d S T P . .
H23 H 0.339715 0.250000 0.557794 0.061 Uiso 1 2 calc R U P . .
C24 C 0.2653(4) 0.250000 0.4554(3) 0.0523(13) Uani 1 2 d S T P . .
H24 H 0.189526 0.250000 0.466116 0.063 Uiso 1 2 calc R U P . .
C25 C 0.2858(4) 0.250000 0.3835(2) 0.0440(11) Uani 1 2 d S T P . .
C26 C 0.1939(4) 0.250000 0.3250(3) 0.0529(13) Uani 1 2 d S T P . .
H26 H 0.117628 0.250000 0.334800 0.063 Uiso 1 2 calc R U P . .
C27 C 0.2149(5) 0.250000 0.2566(3) 0.0680(17) Uani 1 2 d S T P . .
H27 H 0.153083 0.250000 0.219774 0.082 Uiso 1 2 calc R U P . .
C28 C 0.3288(5) 0.250000 0.2390(3) 0.0572(14) Uani 1 2 d S T P . .
C29 C 0.3531(7) 0.250000 0.1676(3) 0.0767(19) Uani 1 2 d S T P . .
H29 H 0.292442 0.250000 0.129963 0.092 Uiso 1 2 calc R U P . .
C30 C 0.4630(8) 0.250000 0.1527(3) 0.088(2) Uani 1 2 d S T P . .
H30 H 0.476780 0.250000 0.104890 0.105 Uiso 1 2 calc R U P . .
C31 C 0.5559(7) 0.250000 0.2066(3) 0.0753(19) Uani 1 2 d S T P . .
H31 H 0.630905 0.250000 0.194594 0.090 Uiso 1 2 calc R U P . .
C32 C 0.5385(5) 0.250000 0.2790(3) 0.0577(14) Uani 1 2 d S T P . .
C33 C 0.6308(5) 0.250000 0.3386(3) 0.0627(15) Uani 1 2 d S T P . .
H33 H 0.707261 0.250000 0.329254 0.075 Uiso 1 2 calc R U P . .
C34 C 0.6085(4) 0.250000 0.4070(3) 0.0508(12) Uani 1 2 d S T P . .
H34 H 0.670130 0.250000 0.444024 0.061 Uiso 1 2 calc R U P . .
C35 C 0.4940(4) 0.250000 0.4247(2) 0.0422(11) Uani 1 2 d S T P . .
C36 C 0.4008(4) 0.250000 0.3681(2) 0.0389(10) Uani 1 2 d S T P . .
C37 C 0.4229(4) 0.250000 0.2959(2) 0.0443(11) Uani 1 2 d S T P . .
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'
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
C6 N1 C16 126.7(4) . .
C11 N1 C6 108.3(3) . .
C11 N1 C16 125.0(4) . .
C2 C1 I1 115.2(3) . .
C2 C1 C6 118.4(4) . .
C6 C1 I1 126.5(3) . .
C1 C2 H2 117.9 . .
C1 C2 C3 124.2(4) . .
C3 C2 H2 117.9 . .
C2 C3 C7 118.6(4) . .
C4 C3 C2 116.9(4) . .
C4 C3 C7 124.5(4) . .
C3 C4 H4 119.1 . .
C3 C4 C5 121.8(4) . .
C5 C4 H4 119.1 . .
C4 C5 C6 120.5(4) . .
C4 C5 C10 132.4(4) . .
C6 C5 C10 107.2(4) . .
N1 C6 C1 133.3(4) . .
N1 C6 C5 108.4(4) . .
C1 C6 C5 118.3(4) . .
C3 C7 C8 110.1(3) . 4_565
C3 C7 C8 110.1(3) . .
C3 C7 C9 112.2(4) . .
C8 C7 C8 109.2(4) 4_565 .
C9 C7 C8 107.6(3) . .
C9 C7 C8 107.6(3) . 4_565
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C5 107.0(4) . .
C15 C10 C5 131.5(4) . .
C15 C10 C11 121.5(4) . .
N1 C11 C10 109.2(4) . .
N1 C11 C12 131.6(4) . .
C12 C11 C10 119.2(4) . .
C11 C12 C20 124.7(4) . .
C13 C12 C11 117.5(4) . .
C13 C12 C20 117.9(4) . .
C12 C13 H13 117.9 . .
C12 C13 C14 124.2(4) . .
C14 C13 H13 117.9 . .
C13 C14 C17 119.7(4) . .
C15 C14 C13 117.9(4) . .
C15 C14 C17 122.5(4) . .
C10 C15 H15 120.1 . .
C14 C15 C10 119.8(4) . .
C14 C15 H15 120.1 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 C18 109.8(3) . .
C14 C17 C18 109.8(3) . 4_565
C18 C17 C18 108.8(5) 4_565 .
C19 C17 C14 113.3(4) . .
C19 C17 C18 107.5(3) . .
C19 C17 C18 107.5(3) . 4_565
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C12 173.7(5) . .
C20 C21 C22 178.5(5) . .
C23 C22 C21 119.3(4) . .
C35 C22 C21 121.4(4) . .
C35 C22 C23 119.4(4) . .
C22 C23 H23 119.4 . .
C24 C23 C22 121.2(4) . .
C24 C23 H23 119.4 . .
C23 C24 H24 119.6 . .
C23 C24 C25 120.8(4) . .
C25 C24 H24 119.6 . .
C24 C25 C26 122.2(5) . .
C24 C25 C36 119.0(4) . .
C36 C25 C26 118.9(4) . .
C25 C26 H26 119.3 . .
C27 C26 C25 121.4(5) . .
C27 C26 H26 119.3 . .
C26 C27 H27 119.3 . .
C26 C27 C28 121.4(5) . .
C28 C27 H27 119.3 . .
C27 C28 C37 118.8(5) . .
C29 C28 C27 122.5(6) . .
C29 C28 C37 118.7(6) . .
C28 C29 H29 119.6 . .
C30 C29 C28 120.9(6) . .
C30 C29 H29 119.6 . .
C29 C30 H30 119.1 . .
C29 C30 C31 121.7(6) . .
C31 C30 H30 119.1 . .
C30 C31 H31 119.7 . .
C30 C31 C32 120.7(7) . .
C32 C31 H31 119.7 . .
C31 C32 C33 124.1(6) . .
C31 C32 C37 118.5(6) . .
C37 C32 C33 117.4(4) . .
C32 C33 H33 119.3 . .
C34 C33 C32 121.4(5) . .
C34 C33 H33 119.3 . .
C33 C34 H34 119.0 . .
C33 C34 C35 122.0(5) . .
C35 C34 H34 119.0 . .
C22 C35 C34 122.1(4) . .
C22 C35 C36 119.3(4) . .
C36 C35 C34 118.6(4) . .
C25 C36 C35 120.4(4) . .
C25 C36 C37 119.6(4) . .
C37 C36 C35 120.0(4) . .
C32 C37 C28 119.5(5) . .
C36 C37 C28 119.9(5) . .
C36 C37 C32 120.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.100(4) .
N1 C6 1.392(5) .
N1 C11 1.390(5) .
N1 C16 1.462(5) .
C1 C2 1.382(6) .
C1 C6 1.410(6) .
C2 H2 0.9300 .
C2 C3 1.398(6) .
C3 C4 1.373(6) .
C3 C7 1.525(6) .
C4 H4 0.9300 .
C4 C5 1.392(6) .
C5 C6 1.422(6) .
C5 C10 1.424(6) .
C7 C8 1.534(4) .
C7 C8 1.534(4) 4_565
C7 C9 1.530(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.410(6) .
C10 C15 1.393(6) .
C11 C12 1.408(6) .
C12 C13 1.387(6) .
C12 C20 1.432(6) .
C13 H13 0.9300 .
C13 C14 1.394(6) .
C14 C15 1.391(6) .
C14 C17 1.534(6) .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.537(5) .
C17 C18 1.537(5) 4_565
C17 C19 1.516(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.201(6) .
C21 C22 1.434(6) .
C22 C23 1.402(6) .
C22 C35 1.400(6) .
C23 H23 0.9300 .
C23 C24 1.369(7) .
C24 H24 0.9300 .
C24 C25 1.398(7) .
C25 C26 1.428(6) .
C25 C36 1.406(6) .
C26 H26 0.9300 .
C26 C27 1.335(8) .
C27 H27 0.9300 .
C27 C28 1.408(8) .
C28 C29 1.402(8) .
C28 C37 1.424(7) .
C29 H29 0.9300 .
C29 C30 1.346(10) .
C30 H30 0.9300 .
C30 C31 1.380(10) .
C31 H31 0.9300 .
C31 C32 1.397(7) .
C32 C33 1.445(8) .
C32 C37 1.423(7) .
C33 H33 0.9300 .
C33 C34 1.339(7) .
C34 H34 0.9300 .
C34 C35 1.416(6) .
C35 C36 1.415(6) .
C36 C37 1.409(6) .
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
I1 C1 C2 C3 180.000(2) . . . .
I1 C1 C6 N1 0.000(3) . . . .
I1 C1 C6 C5 180.000(2) . . . .
N1 C11 C12 C13 180.000(2) . . . .
N1 C11 C12 C20 0.000(2) . . . .
C1 C2 C3 C4 0.000(3) . . . .
C1 C2 C3 C7 180.000(2) . . . .
C2 C1 C6 N1 180.000(2) . . . .
C2 C1 C6 C5 0.000(2) . . . .
C2 C3 C4 C5 0.000(2) . . . .
C2 C3 C7 C8 -60.2(3) . . . .
C2 C3 C7 C8 60.2(3) . . . 4_565
C2 C3 C7 C9 180.000(2) . . . .
C3 C4 C5 C6 0.000(2) . . . .
C3 C4 C5 C10 180.000(2) . . . .
C4 C3 C7 C8 119.8(3) . . . .
C4 C3 C7 C8 -119.8(3) . . . 4_565
C4 C3 C7 C9 0.000(3) . . . .
C4 C5 C6 N1 180.000(2) . . . .
C4 C5 C6 C1 0.000(2) . . . .
C4 C5 C10 C11 180.000(2) . . . .
C4 C5 C10 C15 0.000(3) . . . .
C5 C10 C11 N1 0.000(1) . . . .
C5 C10 C11 C12 180.000(1) . . . .
C5 C10 C15 C14 180.000(2) . . . .
C6 N1 C11 C10 0.000(2) . . . .
C6 N1 C11 C12 180.000(2) . . . .
C6 C1 C2 C3 0.000(3) . . . .
C6 C5 C10 C11 0.000(2) . . . .
C6 C5 C10 C15 180.000(2) . . . .
C7 C3 C4 C5 180.000(2) . . . .
C10 C5 C6 N1 0.000(2) . . . .
C10 C5 C6 C1 180.000(2) . . . .
C10 C11 C12 C13 0.000(2) . . . .
C10 C11 C12 C20 180.000(2) . . . .
C11 N1 C6 C1 180.000(2) . . . .
C11 N1 C6 C5 0.000(2) . . . .
C11 C10 C15 C14 0.000(2) . . . .
C11 C12 C13 C14 0.000(2) . . . .
C12 C13 C14 C15 0.000(2) . . . .
C12 C13 C14 C17 180.000(2) . . . .
C13 C14 C15 C10 0.000(2) . . . .
C13 C14 C17 C18 -59.8(3) . . . .
C13 C14 C17 C18 59.8(3) . . . 4_565
C13 C14 C17 C19 180.000(2) . . . .
C15 C10 C11 N1 180.000(1) . . . .
C15 C10 C11 C12 0.000(2) . . . .
C15 C14 C17 C18 120.2(3) . . . .
C15 C14 C17 C18 -120.2(3) . . . 4_565
C15 C14 C17 C19 0.000(2) . . . .
C16 N1 C6 C1 0.000(3) . . . .
C16 N1 C6 C5 180.000(1) . . . .
C16 N1 C11 C10 180.000(1) . . . .
C16 N1 C11 C12 0.000(2) . . . .
C17 C14 C15 C10 180.000(2) . . . .
C20 C12 C13 C14 180.000(1) . . . .
C21 C22 C23 C24 180.000(1) . . . .
C21 C22 C35 C34 0.000(1) . . . .
C21 C22 C35 C36 180.000(1) . . . .
C22 C23 C24 C25 0.000(1) . . . .
C22 C35 C36 C25 0.000(1) . . . .
C22 C35 C36 C37 180.000(1) . . . .
C23 C22 C35 C34 180.000(1) . . . .
C23 C22 C35 C36 0.000(1) . . . .
C23 C24 C25 C26 180.000(1) . . . .
C23 C24 C25 C36 0.000(1) . . . .
C24 C25 C26 C27 180.000(1) . . . .
C24 C25 C36 C35 0.000(1) . . . .
C24 C25 C36 C37 180.000(1) . . . .
C25 C26 C27 C28 0.000(1) . . . .
C25 C36 C37 C28 0.000(1) . . . .
C25 C36 C37 C32 180.000(1) . . . .
C26 C25 C36 C35 180.000(1) . . . .
C26 C25 C36 C37 0.000(1) . . . .
C26 C27 C28 C29 180.000(1) . . . .
C26 C27 C28 C37 0.000(1) . . . .
C27 C28 C29 C30 180.000(1) . . . .
C27 C28 C37 C32 180.000(1) . . . .
C27 C28 C37 C36 0.000(1) . . . .
C28 C29 C30 C31 0.000(1) . . . .
C29 C28 C37 C32 0.000(1) . . . .
C29 C28 C37 C36 180.000(1) . . . .
C29 C30 C31 C32 0.000(1) . . . .
C30 C31 C32 C33 180.000(1) . . . .
C30 C31 C32 C37 0.000(1) . . . .
C31 C32 C33 C34 180.000(1) . . . .
C31 C32 C37 C28 0.000(1) . . . .
C31 C32 C37 C36 180.000(1) . . . .
C32 C33 C34 C35 0.000(1) . . . .
C33 C32 C37 C28 180.000(1) . . . .
C33 C32 C37 C36 0.000(1) . . . .
C33 C34 C35 C22 180.000(1) . . . .
C33 C34 C35 C36 0.000(1) . . . .
C34 C35 C36 C25 180.000(1) . . . .
C34 C35 C36 C37 0.000(1) . . . .
C35 C22 C23 C24 0.000(1) . . . .
C35 C36 C37 C28 180.000(1) . . . .
C35 C36 C37 C32 0.000(1) . . . .
C36 C25 C26 C27 0.000(1) . . . .
C37 C28 C29 C30 0.000(1) . . . .
C37 C32 C33 C34 0.000(1) . . . .
