#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:42:45 +0300 (Sun, 05 May 2024) $
#$Revision: 291503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132692.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_7132692
loop_
_publ_author_name
'Bernt, Felix'
'Leonhardt, Christopher M.'
'Schatz, Dominic'
'Wegner, Hermann A.'
_publ_section_title
;
 Synthesis and investigation of a meta[6]cycloparaphenylene gold(I)
 N-heterocyclic carbene complex.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3055
_journal_page_last               3058
_journal_paper_doi               10.1039/d3cc06225b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C44 H36 Br Cl2 N3'
_chemical_formula_weight         757.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.941(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5477(17)
_cell_length_b                   14.2729(13)
_cell_length_c                   16.1793(16)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.28
_cell_volume                     3585.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1070
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            457779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         1.938
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.215
_refine_diff_density_max         2.213
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0666
_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)+(0.1168P)²+8.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9553
_reflns_number_total             11920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06225b2.cif
_cod_data_source_block           DK23066_a
_cod_depositor_comments
'Adding full bibliography for 7132692--7132693.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132692
_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   0.651
_shelx_estimated_absorpt_t_max   0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 0.37834(2) 0.49494(2) 1.11200(2) 0.03152(10) Uani 1 1 d . . . . .
Cl1 Cl 0.09764(7) 1.08741(7) 0.03341(7) 0.0477(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13165(12) 1.20232(12) 0.18127(8) 0.0843(5) Uani 1 1 d . . . . .
N1 N 0.39764(13) 0.87271(15) 0.38798(13) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.30668(14) 0.95488(16) 0.31329(13) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.8630(2) 0.4606(3) 0.6267(2) 0.0500(8) Uani 1 1 d . . . . .
C1 C 0.39142(15) 0.75370(18) 0.49535(14) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.42712(15) 0.66469(17) 0.50795(14) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.485426 0.653394 0.496098 0.022 Uiso 1 1 calc R U . . .
C3 C 0.37679(16) 0.59214(18) 0.53810(15) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.29041(16) 0.61077(18) 0.55236(15) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.253913 0.560361 0.566146 0.024 Uiso 1 1 calc R U . . .
C5 C 0.25615(15) 0.70142(18) 0.54692(15) 0.0192(4) Uani 1 1 d . . . . .
C6 C 0.30752(16) 0.77285(18) 0.51806(15) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.285615 0.834888 0.513746 0.025 Uiso 1 1 calc R U . . .
C7 C 0.40998(17) 0.50156(16) 0.57183(16) 0.0196(4) Uani 1 1 d . . . . .
C8 C 0.47762(17) 0.50070(16) 0.63231(17) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.517242 0.551404 0.635324 0.024 Uiso 1 1 calc R U . . .
C9 C 0.48787(16) 0.42681(18) 0.68817(17) 0.0215(4) Uani 1 1 d . . . . .
H9 H 0.534267 0.427791 0.728717 0.026 Uiso 1 1 calc R U . . .
C10 C 0.43017(17) 0.35062(17) 0.68520(16) 0.0212(4) Uani 1 1 d . . . . .
C11 C 0.37158(17) 0.34533(19) 0.61642(16) 0.0229(5) Uani 1 1 d . . . . .
H11 H 0.338494 0.289968 0.607403 0.028 Uiso 1 1 calc R U . . .
C12 C 0.36108(17) 0.41954(18) 0.56129(17) 0.0227(5) Uani 1 1 d . . . . .
H12 H 0.320184 0.414642 0.515808 0.027 Uiso 1 1 calc R U . . .
C13 C 0.41363(17) 0.29333(18) 0.75949(17) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.43140(16) 0.33222(18) 0.83840(17) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.478654 0.373867 0.847180 0.027 Uiso 1 1 calc R U . . .
C15 C 0.38023(17) 0.31008(19) 0.90360(17) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.393466 0.336352 0.956686 0.028 Uiso 1 1 calc R U . . .
C16 C 0.30955(18) 0.24981(19) 0.89252(17) 0.0246(5) Uani 1 1 d . . . . .
C17 C 0.3073(2) 0.19412(19) 0.82076(19) 0.0276(5) Uani 1 1 d . . . . .
H17 H 0.270231 0.141187 0.816970 0.033 Uiso 1 1 calc R U . . .
C18 C 0.35826(19) 0.21529(18) 0.75541(19) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.355785 0.176763 0.707464 0.032 Uiso 1 1 calc R U . . .
C19 C 0.22986(18) 0.27281(19) 0.93649(17) 0.0242(5) Uani 1 1 d . . . . .
C20 C 0.23164(18) 0.3375(2) 1.00254(16) 0.0248(5) Uani 1 1 d . . . . .
H20 H 0.278470 0.336940 1.042635 0.030 Uiso 1 1 calc R U . . .
C21 C 0.16541(17) 0.4021(2) 1.00942(16) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.167648 0.445557 1.053949 0.029 Uiso 1 1 calc R U . . .
C22 C 0.09526(16) 0.4037(2) 0.95120(16) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.08352(18) 0.3237(2) 0.90202(18) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.029624 0.313565 0.873045 0.031 Uiso 1 1 calc R U . . .
C24 C 0.14893(19) 0.2592(2) 0.89484(17) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.139286 0.205067 0.861478 0.031 Uiso 1 1 calc R U . . .
C25 C 0.05578(17) 0.49326(19) 0.92106(17) 0.0224(5) Uani 1 1 d . . . . .
C26 C 0.10333(17) 0.5758(2) 0.93225(17) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.140082 0.583530 0.980511 0.029 Uiso 1 1 calc R U . . .
C27 C 0.09731(17) 0.64676(19) 0.87342(17) 0.0235(5) Uani 1 1 d . . . . .
H27 H 0.130407 0.702213 0.881781 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04328(16) 0.63773(19) 0.80213(16) 0.0219(5) Uani 1 1 d . . . . .
C29 C -0.01798(16) 0.5655(2) 0.80172(17) 0.0248(5) Uani 1 1 d . . . . .
H29 H -0.064108 0.565225 0.760877 0.030 Uiso 1 1 calc R U . . .
C30 C -0.01198(18) 0.4946(2) 0.86015(18) 0.0248(5) Uani 1 1 d . . . . .
H30 H -0.054095 0.446286 0.859044 0.030 Uiso 1 1 calc R U . . .
C31 C 0.06843(16) 0.68330(19) 0.72430(16) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.12252(17) 0.76193(19) 0.72363(17) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.122814 0.805150 0.768294 0.027 Uiso 1 1 calc R U . . .
C33 C 0.17574(16) 0.77748(18) 0.65844(16) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.212270 0.830858 0.659253 0.026 Uiso 1 1 calc R U . . .
C34 C 0.17590(16) 0.71527(18) 0.59181(16) 0.0206(4) Uani 1 1 d . . . . .
C35 C 0.10987(16) 0.6485(2) 0.58511(16) 0.0231(5) Uani 1 1 d . . . . .
H35 H 0.101054 0.613668 0.535354 0.028 Uiso 1 1 calc R U . . .
C36 C 0.05726(16) 0.63266(19) 0.65034(17) 0.0226(5) Uani 1 1 d . . . . .
H36 H 0.013015 0.586845 0.644809 0.027 Uiso 1 1 calc R U . . .
C37 C 0.44396(16) 0.83211(18) 0.46100(15) 0.0205(4) Uani 1 1 d . . . . .
H37A H 0.454265 0.881066 0.503715 0.025 Uiso 1 1 calc R U . . .
H37B H 0.500477 0.807725 0.445365 0.025 Uiso 1 1 calc R U . . .
C38 C 0.34499(16) 0.94595(17) 0.38844(15) 0.0202(4) Uani 1 1 d . . . . .
H38 H 0.336130 0.985337 0.434571 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3929(2) 0.8332(2) 0.31027(16) 0.0271(5) Uani 1 1 d . . . . .
H39 H 0.423638 0.779882 0.292804 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3360(2) 0.8849(2) 0.26354(16) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.319469 0.874697 0.206921 0.033 Uiso 1 1 calc R U . . .
C41 C 0.24422(18) 1.0276(2) 0.28687(18) 0.0260(5) Uani 1 1 d . . . . .
H41A H 0.191625 0.997898 0.263407 0.039 Uiso 1 1 calc R U . . .
H41B H 0.269064 1.067434 0.244916 0.039 Uiso 1 1 calc R U . . .
H41C H 0.230332 1.065869 0.334658 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0615(3) 1.1804(3) 0.0917(2) 0.0454(9) Uani 1 1 d . . . . .
H42A H 0.002915 1.166204 0.109531 0.054 Uiso 1 1 calc R U . . .
H42B H 0.057857 1.237445 0.056882 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7077(2) 0.4346(3) 0.6707(2) 0.0388(7) Uani 1 1 d . . . . .
H43A H 0.666148 0.468161 0.634016 0.058 Uiso 1 1 calc R U . . .
H43B H 0.702561 0.456228 0.727744 0.058 Uiso 1 1 calc R U . . .
H43C H 0.695859 0.367180 0.667653 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7952(2) 0.4527(3) 0.6449(2) 0.0351(6) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
C38 N1 C39 108.8(2) . . ?
C38 N1 C37 125.6(2) . . ?
C39 N1 C37 125.0(2) . . ?
C38 N2 C40 108.6(2) . . ?
C38 N2 C41 126.2(2) . . ?
C40 N2 C41 125.2(2) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C37 120.7(2) . . ?
C6 C1 C37 118.8(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 C7 115.0(2) . . ?
C2 C3 C7 125.6(2) . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C34 125.2(2) . . ?
C4 C5 C34 114.7(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 117.5(2) . . ?
C8 C7 C3 119.9(2) . . ?
C12 C7 C3 120.4(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C13 118.6(2) . . ?
C9 C10 C13 122.2(2) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 116.5(2) . . ?
C14 C13 C10 118.9(2) . . ?
C18 C13 C10 121.9(3) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 C19 117.9(3) . . ?
C17 C16 C19 122.0(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 115.7(3) . . ?
C24 C19 C16 118.9(2) . . ?
C20 C19 C16 121.3(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 116.3(3) . . ?
C23 C22 C25 118.3(2) . . ?
C21 C22 C25 121.8(2) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 116.9(2) . . ?
C26 C25 C22 118.3(2) . . ?
C30 C25 C22 121.5(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 116.8(2) . . ?
C27 C28 C31 119.0(2) . . ?
C29 C28 C31 121.7(2) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 117.0(2) . . ?
C36 C31 C28 118.1(2) . . ?
C32 C31 C28 122.7(2) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 117.5(2) . . ?
C33 C34 C5 119.7(2) . . ?
C35 C34 C5 120.1(2) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N1 C37 C1 109.6(2) . . ?
N1 C37 H37A 109.7 . . ?
C1 C37 H37A 109.7 . . ?
N1 C37 H37B 109.7 . . ?
C1 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N1 C38 N2 108.5(2) . . ?
N1 C38 H38 125.8 . . ?
N2 C38 H38 125.8 . . ?
C40 C39 N1 106.9(2) . . ?
C40 C39 H39 126.5 . . ?
N1 C39 H39 126.5 . . ?
C39 C40 N2 107.2(2) . . ?
C39 C40 H40 126.4 . . ?
N2 C40 H40 126.4 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl1 C42 Cl2 111.8(2) . . ?
Cl1 C42 H42A 109.3 . . ?
Cl2 C42 H42A 109.3 . . ?
Cl1 C42 H42B 109.3 . . ?
Cl2 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C43 175.4(4) . . ?
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
Cl1 C42 1.738(4) . ?
Cl2 C42 1.796(4) . ?
N1 C38 1.328(3) . ?
N1 C39 1.376(3) . ?
N1 C37 1.471(3) . ?
N2 C38 1.332(3) . ?
N2 C40 1.376(4) . ?
N2 C41 1.469(3) . ?
N3 C44 1.114(5) . ?
C1 C2 1.397(3) . ?
C1 C6 1.400(3) . ?
C1 C37 1.508(3) . ?
C2 C3 1.401(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C7 1.486(3) . ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C34 1.489(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(4) . ?
C10 C13 1.487(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 C18 1.407(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(4) . ?
C16 C19 1.496(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.410(4) . ?
C19 C20 1.412(4) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C25 1.489(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 C30 1.405(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(4) . ?
C28 C31 1.487(4) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 0.9500 . ?
C39 C40 1.351(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.467(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
