#------------------------------------------------------------------------------
#$Date: 2020-09-06 13:19:25 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/76/7157641.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_7157641
loop_
_publ_author_name
'Chatterjee, Arpita'
'Murmu, Chudamani'
'Peruncheralathan, S.'
_publ_section_title
;
 Copper-catalysed N-arylation of 5-aminopyrazoles: a simple route
 to pyrazolo[3,4-b]indoles.
;
_journal_issue                   33
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6571
_journal_page_last               6581
_journal_paper_doi               10.1039/d0ob00812e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C16 H12 Br N3'
_chemical_formula_sum            'C16 H12 Br N3'
_chemical_formula_weight         326.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.326(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1264(10)
_cell_length_b                   19.8670(19)
_cell_length_c                   19.419(3)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5230
_cell_measurement_theta_min      3.6110
_cell_volume                     2741.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00   1.00   0.50   46.00    --   -3.67 -21.00 -38.00  146
  2  ω     -8.00  65.00   0.50   46.00    --   -3.67  21.00 127.00  146
  3  ω    -20.00  32.00   0.50   46.00    --   -3.67 -99.00 150.00  104
  4  ω    -70.00   0.00   0.50   46.00    --   -3.67 -38.00 -90.00  140
  5  ω    -20.00  32.00   0.50   46.00    --   -3.67 -99.00  30.00  104
  6  ω    -20.00  29.00   0.50   46.00    --   -3.67 -99.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0891051000
_diffrn_orient_matrix_UB_12      0.0062991000
_diffrn_orient_matrix_UB_13      0.0175182000
_diffrn_orient_matrix_UB_21      -0.0441324000
_diffrn_orient_matrix_UB_22      0.0065327000
_diffrn_orient_matrix_UB_23      0.0308601000
_diffrn_orient_matrix_UB_31      0.0083170000
_diffrn_orient_matrix_UB_32      -0.0345426000
_diffrn_orient_matrix_UB_33      0.0090833000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2166
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2570
_reflns_number_total             4819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00812e2.cif
_cod_data_source_block           4s
_cod_depositor_comments          'Adding full bibliography for 7157641.cif.'
_cod_database_code               7157641
_chemical_oxdiff_formula         'C116 H100 Br8 N36 '
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01923bd81282909ec7bf2568b0b1d318fa00025f0c0
;
_diffrn_oxdiff_ac3_digest_hkl
;
01ba173073257532f926c7f8b8870222595f92
;
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5
 1.38 with sigma of 0.002
 C5-C4
 1.38 with sigma of 0.002
 C4-C3
 1.38 with sigma of 0.002
 C3-C2
 1.38 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C6, C5, C4, C3, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C12(H12), C19(H19), C15(H15), C31(H31), C13(H13), C22(H22),
 C30(H30), C21(H21), C29(H29), C6(H6A), C28(H28), C14(H14), C20(H20), C3(H3A),
 C5(H5), C4(H4)
5.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C7(H7A,H7B,H7C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.624
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Br2 Br 0.48363(18) 0.31288(6) 0.06505(6) 0.0568(4) Uani 1 1 d . . . . .
Br1 Br 0.16417(18) 0.55258(6) 0.32912(8) 0.0740(5) Uani 1 1 d . . . . .
N2 N 0.4613(11) 0.7536(3) 0.2988(4) 0.0332(19) Uani 1 1 d . . . . .
N5 N 0.2750(12) 0.5059(3) 0.1473(4) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.4794(11) 0.7774(3) 0.3643(4) 0.0355(19) Uani 1 1 d . . . . .
N3 N 0.4576(11) 0.6662(4) 0.2296(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.4542 0.6255 0.2144 0.047 Uiso 1 1 calc R . . . .
N4 N 0.4312(12) 0.5328(4) 0.1806(4) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.1089(11) 0.4169(4) 0.1197(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.0739 0.3756 0.1143 0.047 Uiso 1 1 calc R . . . .
C25 C 0.4388(13) 0.4174(4) 0.1863(5) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.4932(12) 0.3486(4) 0.2080(5) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.4591(13) 0.7791(4) 0.2335(5) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.5109(14) 0.2960(4) 0.1611(5) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.1093(13) 0.5298(4) 0.1161(5) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.4592(14) 0.7320(5) 0.1189(5) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.4558 0.6949 0.0896 0.050 Uiso 1 1 calc R . . . .
C27 C 0.0049(13) 0.4725(4) 0.0986(5) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.4893(13) 0.7228(4) 0.4035(5) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.4636(13) 0.6846(4) 0.2968(5) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.4579(14) 0.7244(4) 0.1889(5) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.2764(15) 0.4379(4) 0.1503(5) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.5323(13) 0.4785(4) 0.2038(5) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.4046(15) 0.5389(5) 0.3761(6) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.4849(14) 0.6624(4) 0.3645(5) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.5240(15) 0.3325(5) 0.2764(5) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.5156 0.3663 0.3091 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4617(14) 0.8436(4) 0.2077(5) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.4589 0.8807 0.2368 0.047 Uiso 1 1 calc R . . . .
C31 C 0.0421(16) 0.5930(5) 0.1033(5) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.1130 0.6309 0.1161 0.053 Uiso 1 1 calc R . . . .
C2 C 0.5378(15) 0.5921(5) 0.3917(5) 0.055(3) Uani 1 1 d D U . . .
C13 C 0.4658(16) 0.7966(5) 0.0933(6) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.4683 0.8037 0.0461 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5462(15) 0.2303(5) 0.1828(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.5552 0.1960 0.1507 0.058 Uiso 1 1 calc R . . . .
C30 C -0.1367(17) 0.5985(5) 0.0701(6) 0.055(3) Uani 1 1 d . . . . .
H30 H -0.1878 0.6408 0.0603 0.066 Uiso 1 1 calc R . . . .
C21 C 0.5676(14) 0.2167(5) 0.2515(7) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.5825 0.1724 0.2662 0.065 Uiso 1 1 calc R . . . .
C29 C -0.2379(15) 0.5420(5) 0.0518(5) 0.049(3) Uani 1 1 d . . . . .
H29 H -0.3565 0.5465 0.0287 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4442(13) 0.4748(5) 0.3974(5) 0.053(3) Uani 1 1 d D U . . .
H6A H 0.3576 0.4402 0.3888 0.064 Uiso 1 1 calc R . . . .
C28 C -0.1679(15) 0.4780(5) 0.0668(5) 0.046(3) Uani 1 1 d . . . . .
H28 H -0.2393 0.4400 0.0551 0.055 Uiso 1 1 calc R . . . .
C14 C 0.4687(15) 0.8512(5) 0.1383(6) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.4757 0.8945 0.1203 0.065 Uiso 1 1 calc R . . . .
C20 C 0.5676(14) 0.2671(5) 0.2993(6) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.5959 0.2582 0.3460 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7181(15) 0.4888(5) 0.2415(6) 0.053(3) Uani 1 1 d . . . . .
H23A H 0.7514 0.5356 0.2400 0.080 Uiso 1 1 calc GR . . . .
H23B H 0.8110 0.4625 0.2203 0.080 Uiso 1 1 calc GR . . . .
H23C H 0.7125 0.4750 0.2886 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.5104(17) 0.7292(5) 0.4784(6) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.5579 0.7732 0.4906 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.5969 0.6957 0.4972 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.3904 0.7230 0.4969 0.082 Uiso 1 1 calc GR . . . .
C3 C 0.7096(16) 0.5799(4) 0.4275(5) 0.064(3) Uani 1 1 d D U . . .
H3A H 0.7961 0.6141 0.4383 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6167(12) 0.4627(5) 0.4323(5) 0.062(3) Uani 1 1 d D U . . .
H5 H 0.6474 0.4192 0.4467 0.075 Uiso 1 1 calc R . . . .
C4 C 0.7447(15) 0.5139(4) 0.4463(6) 0.068(3) Uani 1 1 d D U . . .
H4 H 0.8600 0.5034 0.4695 0.082 Uiso 1 1 calc R . . . .
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'
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 N2 C16 137.4(7) . . ?
N1 N2 C10 112.1(8) . . ?
C16 N2 C10 110.1(8) . . ?
N4 N5 C32 136.5(7) . . ?
C26 N5 N4 111.7(8) . . ?
C26 N5 C32 111.6(8) . . ?
C8 N1 N2 104.4(7) . . ?
C10 N3 H3 125.7 . . ?
C10 N3 C11 108.7(7) . . ?
C11 N3 H3 125.7 . . ?
C24 N4 N5 104.1(7) . . ?
C27 N6 H6 125.7 . . ?
C26 N6 H6 125.7 . . ?
C26 N6 C27 108.6(7) . . ?
C26 C25 C18 128.0(8) . . ?
C26 C25 C24 103.4(7) . . ?
C24 C25 C18 128.2(8) . . ?
C17 C18 C25 122.8(8) . . ?
C19 C18 C25 121.0(8) . . ?
C19 C18 C17 116.2(8) . . ?
N2 C16 C11 106.7(7) . . ?
N2 C16 C15 133.2(9) . . ?
C15 C16 C11 120.1(9) . . ?
C18 C17 Br2 120.2(7) . . ?
C22 C17 Br2 118.0(8) . . ?
C22 C17 C18 121.9(10) . . ?
N5 C32 C27 104.6(7) . . ?
C31 C32 N5 132.9(9) . . ?
C31 C32 C27 122.5(10) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(9) . . ?
C13 C12 H12 121.2 . . ?
N6 C27 C32 108.6(8) . . ?
C28 C27 N6 131.2(9) . . ?
C28 C27 C32 120.2(9) . . ?
N1 C8 C9 112.9(8) . . ?
N1 C8 C7 119.8(8) . . ?
C9 C8 C7 127.2(9) . . ?
N2 C10 C9 107.0(8) . . ?
N3 C10 N2 107.4(9) . . ?
N3 C10 C9 145.4(9) . . ?
C16 C11 N3 107.1(8) . . ?
C12 C11 N3 130.7(9) . . ?
C12 C11 C16 122.2(8) . . ?
N5 C26 N6 106.6(8) . . ?
N5 C26 C25 108.8(8) . . ?
N6 C26 C25 144.4(8) . . ?
N4 C24 C25 112.0(8) . . ?
N4 C24 C23 119.3(8) . . ?
C25 C24 C23 128.8(8) . . ?
C2 C1 Br1 123.6(7) . . ?
C6 C1 Br1 116.1(8) . . ?
C6 C1 C2 120.3(10) . . ?
C8 C9 C2 126.4(9) . . ?
C10 C9 C8 103.5(8) . . ?
C10 C9 C2 128.7(9) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.8(9) . . ?
C20 C19 H19 118.6 . . ?
C16 C15 H15 121.1 . . ?
C14 C15 C16 117.8(9) . . ?
C14 C15 H15 121.1 . . ?
C32 C31 H31 121.4 . . ?
C32 C31 C30 117.1(10) . . ?
C30 C31 H31 121.4 . . ?
C1 C2 C9 117.2(9) . . ?
C3 C2 C1 121.4(9) . . ?
C3 C2 C9 121.3(8) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(11) . . ?
C14 C13 H13 120.0 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.3(10) . . ?
C21 C22 H22 120.4 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(10) . . ?
C29 C30 H30 119.9 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.1(9) . . ?
C20 C21 H21 119.4 . . ?
C30 C29 H29 119.2 . . ?
C30 C29 C28 121.5(10) . . ?
C28 C29 H29 119.2 . . ?
C1 C6 H6A 121.0 . . ?
C1 C6 C5 117.9(10) . . ?
C5 C6 H6A 121.0 . . ?
C27 C28 C29 118.4(9) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C15 C14 C13 122.3(9) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.3(10) . . ?
C21 C20 H20 120.8 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 H3A 122.1 . . ?
C4 C3 C2 115.9(10) . . ?
C4 C3 H3A 122.1 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 123.0(10) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
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
Br2 C17 1.891(10) . ?
Br1 C1 1.899(11) . ?
N2 N1 1.355(10) . ?
N2 C16 1.365(12) . ?
N2 C10 1.372(11) . ?
N5 N4 1.354(11) . ?
N5 C32 1.371(12) . ?
N5 C26 1.352(10) . ?
N1 C8 1.324(11) . ?
N3 H3 0.8600 . ?
N3 C10 1.351(12) . ?
N3 C11 1.402(11) . ?
N4 C24 1.354(11) . ?
N6 H6 0.8600 . ?
N6 C27 1.376(11) . ?
N6 C26 1.359(12) . ?
C25 C18 1.474(12) . ?
C25 C26 1.368(13) . ?
C25 C24 1.413(12) . ?
C18 C17 1.399(13) . ?
C18 C19 1.367(13) . ?
C16 C11 1.390(12) . ?
C16 C15 1.376(12) . ?
C17 C22 1.389(13) . ?
C32 C27 1.388(12) . ?
C32 C31 1.360(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.368(13) . ?
C12 C13 1.378(13) . ?
C27 C28 1.339(13) . ?
C8 C9 1.418(12) . ?
C8 C7 1.458(13) . ?
C10 C9 1.384(14) . ?
C24 C23 1.478(13) . ?
C1 C2 1.439(14) . ?
C1 C6 1.362(13) . ?
C9 C2 1.529(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.361(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(15) . ?
C2 C3 1.384(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.357(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.366(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.365(15) . ?
C29 H29 0.9300 . ?
C29 C28 1.389(13) . ?
C6 H6A 0.9300 . ?
C6 C5 1.379(2) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(2) . ?
C4 H4 0.9300 . ?
