#------------------------------------------------------------------------------
#$Date: 2023-09-23 01:54:45 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714012.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_7714012
loop_
_publ_author_name
'Samanta, Bapan'
'Ghosh, Riya'
'Mazumdar, Rakesh'
'Saha, Shankhadeep'
'Maity, Sayani'
'Mondal, Biplab'
_publ_section_title
;
 Reaction of a Co(III)-peroxo Complex with Nitric Oxide: Putative
 Formation of a Peroxynitrite Intermediate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02261G
_journal_year                    2023
_chemical_formula_sum            'C22 H36 Cl2 Co N8 O10'
_chemical_formula_weight         702.42
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8427(6)
_cell_length_b                   12.6406(6)
_cell_length_c                   20.2239(9)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.31
_cell_volume                     3148.2(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_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  0.0756
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            126569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.654
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0560
_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+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4352
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02261g2.cif
_cod_data_source_block           co-bpz_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714012
_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.
;
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
Co1 Co 0.27515(4) 0.65650(4) 0.54384(2) 0.03703(19) Uani 1 1 d . . . . .
Cl2 Cl 0.10529(10) 0.43900(11) 0.34276(6) 0.0680(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37151(12) 0.28826(10) 0.57482(8) 0.0757(4) Uani 1 1 d . . . . .
N1 N 0.3734(2) 0.5852(2) 0.63628(15) 0.0389(7) Uani 1 1 d . . . . .
N4 N 0.3944(2) 0.7775(2) 0.55569(15) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.4819(2) 0.6057(2) 0.65633(16) 0.0406(7) Uani 1 1 d . . . . .
O1 O 0.1675(3) 0.5172(3) 0.52936(19) 0.0631(8) Uani 1 1 d . . . . .
H007 H 0.204347 0.463451 0.539537 0.095 Uiso 1 1 calc R U . . .
O2 O 0.3526(3) 0.5541(3) 0.48498(18) 0.0652(9) Uani 1 1 d . . . . .
H95 H 0.308317 0.537911 0.448441 0.098 Uiso 1 1 calc R U . . .
N3 N 0.5008(2) 0.7558(3) 0.58938(16) 0.0420(7) Uani 1 1 d . . . . .
N8 N 0.1714(3) 0.7169(3) 0.45007(16) 0.0479(8) Uani 1 1 d . . . . .
N5 N 0.1860(3) 0.7479(3) 0.59671(18) 0.0471(8) Uani 1 1 d . . . . .
N6 N 0.0793(3) 0.7716(3) 0.5644(2) 0.0585(10) Uani 1 1 d . . . . .
N7 N 0.0663(3) 0.7407(3) 0.4455(2) 0.0589(10) Uani 1 1 d . . . . .
C6 C 0.5330(3) 0.6473(3) 0.6070(2) 0.0431(9) Uani 1 1 d . . . . .
H00A H 0.512947 0.604282 0.565562 0.052 Uiso 1 1 calc R U . . .
H00B H 0.611252 0.643852 0.626037 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3907(3) 0.8825(3) 0.5476(2) 0.0465(9) Uani 1 1 d . . . . .
C2 C 0.3503(3) 0.5482(3) 0.6925(2) 0.0473(9) Uani 1 1 d . . . . .
C9 C 0.4933(4) 0.9264(3) 0.5749(2) 0.0513(10) Uani 1 1 d . . . . .
H00H H 0.511598 0.997575 0.575016 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5272(3) 0.5826(3) 0.7240(2) 0.0498(10) Uani 1 1 d . . . . .
C7 C 0.5618(3) 0.8449(3) 0.6015(2) 0.0509(10) Uani 1 1 d . . . . .
C11 C 0.2872(4) 0.9406(4) 0.5150(3) 0.0656(13) Uani 1 1 d . . . . .
H00C H 0.263809 0.925408 0.466456 0.098 Uiso 1 1 calc R U . . .
H00D H 0.299095 1.015254 0.521738 0.098 Uiso 1 1 calc R U . . .
H00E H 0.232286 0.918260 0.535744 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4447(4) 0.5448(4) 0.7473(2) 0.0583(11) Uani 1 1 d . . . . .
H00L H 0.450355 0.521160 0.791764 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1885(4) 0.7524(4) 0.3915(2) 0.0620(12) Uani 1 1 d . . . . .
O7 O 0.0580(4) 0.4682(7) 0.3948(2) 0.152(3) Uani 1 1 d . . . . .
C5 C 0.6436(4) 0.6013(5) 0.7601(3) 0.0715(14) Uani 1 1 d . . . . .
H00F H 0.687813 0.563757 0.736811 0.107 Uiso 1 1 calc R U . . .
H00G H 0.659340 0.576655 0.806800 0.107 Uiso 1 1 calc R U . . .
H00I H 0.658932 0.675651 0.760036 0.107 Uiso 1 1 calc R U . . .
C15 C 0.0431(5) 0.8462(4) 0.6014(4) 0.0833(19) Uani 1 1 d . . . . .
C17 C 0.0242(3) 0.7160(4) 0.5033(3) 0.0637(13) Uani 1 1 d . . . . .
H00Q H -0.032496 0.668913 0.500651 0.076 Uiso 1 1 calc R U . . .
O8 O 0.2132(4) 0.4723(6) 0.3595(3) 0.144(2) Uani 1 1 d . . . . .
C12 C 0.2155(4) 0.8100(4) 0.6531(2) 0.0580(11) Uani 1 1 d . . . . .
O6 O 0.4265(5) 0.3597(4) 0.5455(4) 0.150(3) Uani 1 1 d . . . . .
C1 C 0.2383(4) 0.5192(4) 0.6927(3) 0.0672(13) Uani 1 1 d . . . . .
H00J H 0.186846 0.559109 0.657967 0.101 Uiso 1 1 calc R U . . .
H00K H 0.228730 0.534750 0.737114 0.101 Uiso 1 1 calc R U . . .
H00M H 0.226868 0.445002 0.683293 0.101 Uiso 1 1 calc R U . . .
C20 C 0.0932(5) 0.7969(5) 0.3504(3) 0.0833(18) Uani 1 1 d . . . . .
H00V H 0.083095 0.826251 0.306883 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3271(5) 0.8123(4) 0.7006(3) 0.0737(14) Uani 1 1 d . . . . .
H00N H 0.345213 0.743795 0.721091 0.111 Uiso 1 1 calc R U . . .
H00O H 0.330918 0.863770 0.736114 0.111 Uiso 1 1 calc R U . . .
H00P H 0.377385 0.830901 0.675305 0.111 Uiso 1 1 calc R U . . .
C14 C 0.1270(6) 0.8707(5) 0.6573(4) 0.0835(18) Uani 1 1 d . . . . .
H00X H 0.125660 0.918868 0.691757 0.100 Uiso 1 1 calc R U . . .
O9 O 0.0467(5) 0.4861(6) 0.2815(3) 0.157(2) Uani 1 1 d . . . . .
C18 C 0.0177(4) 0.7898(5) 0.3850(3) 0.0842(18) Uani 1 1 d . . . . .
C8 C 0.6808(4) 0.8438(5) 0.6367(3) 0.0804(16) Uani 1 1 d . . . . .
H01A H 0.692893 0.827293 0.684598 0.121 Uiso 1 1 calc R U . . .
H01B H 0.710998 0.912029 0.632344 0.121 Uiso 1 1 calc R U . . .
H01C H 0.715187 0.791243 0.615700 0.121 Uiso 1 1 calc R U . . .
O3 O 0.2740(5) 0.3231(4) 0.5774(5) 0.162(3) Uani 1 1 d . . . . .
C22 C 0.2939(5) 0.7432(6) 0.3768(3) 0.0865(17) Uani 1 1 d . . . . .
H01D H 0.350517 0.736043 0.419276 0.130 Uiso 1 1 calc R U . . .
H2CA H 0.306519 0.805367 0.352922 0.130 Uiso 1 1 calc R U . . .
H01F H 0.293369 0.682056 0.348487 0.130 Uiso 1 1 calc R U . . .
C19 C -0.0990(5) 0.8240(7) 0.3665(5) 0.138(4) Uani 1 1 d . . . . .
H01G H -0.117815 0.858744 0.322443 0.207 Uiso 1 1 calc R U . . .
H01H H -0.109288 0.872006 0.400876 0.207 Uiso 1 1 calc R U . . .
H1CA H -0.144631 0.763159 0.364224 0.207 Uiso 1 1 calc R U . . .
C16 C -0.0729(6) 0.8862(7) 0.5772(6) 0.146(4) Uani 1 1 d . . . . .
H01J H -0.094441 0.911601 0.616119 0.220 Uiso 1 1 calc R U . . .
H01K H -0.120052 0.829657 0.555448 0.220 Uiso 1 1 calc R U . . .
H01L H -0.077497 0.942835 0.544868 0.220 Uiso 1 1 calc R U . . .
O10 O 0.0945(9) 0.3326(5) 0.3266(5) 0.219(4) Uani 1 1 d . . . . .
O4 O 0.4197(10) 0.3001(8) 0.6475(4) 0.244(5) Uani 1 1 d . . . . .
O5 O 0.3918(7) 0.1868(4) 0.5696(5) 0.196(4) Uani 1 1 d . . . . .
H188 H 0.346(10) 0.495(10) 0.495(7) 0.23(6) Uiso 1 1 d . . . . .
H189 H 0.151(7) 0.498(7) 0.481(5) 0.15(3) Uiso 1 1 d . . . . .
H3CA H 0.045(4) 0.642(4) 0.517(2) 0.066(14) Uiso 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N5 Co1 N8 87.85(13) . . ?
N5 Co1 N4 91.48(13) . . ?
N8 Co1 N4 95.23(12) . . ?
N5 Co1 N1 93.33(12) . . ?
N8 Co1 N1 175.87(13) . . ?
N4 Co1 N1 88.70(12) . . ?
N5 Co1 O2 174.51(14) . . ?
N8 Co1 O2 89.65(14) . . ?
N4 Co1 O2 93.62(14) . . ?
N1 Co1 O2 88.84(13) . . ?
N5 Co1 O1 95.42(14) . . ?
N8 Co1 O1 87.58(13) . . ?
N4 Co1 O1 172.64(12) . . ?
N1 Co1 O1 88.36(12) . . ?
O2 Co1 O1 79.58(15) . . ?
O10 Cl2 O9 102.4(5) . . ?
O10 Cl2 O8 112.2(6) . . ?
O9 Cl2 O8 109.7(4) . . ?
O10 Cl2 O7 113.4(6) . . ?
O9 Cl2 O7 108.4(4) . . ?
O8 Cl2 O7 110.5(3) . . ?
O5 Cl1 O3 122.0(4) . . ?
O5 Cl1 O6 117.7(4) . . ?
O3 Cl1 O6 113.5(3) . . ?
O5 Cl1 O4 98.4(6) . . ?
O3 Cl1 O4 93.6(6) . . ?
O6 Cl1 O4 104.4(6) . . ?
C2 N1 N2 105.6(3) . . ?
C2 N1 Co1 132.3(3) . . ?
N2 N1 Co1 118.7(2) . . ?
C10 N4 N3 104.8(3) . . ?
C10 N4 Co1 134.4(3) . . ?
N3 N4 Co1 119.7(2) . . ?
C4 N2 N1 111.6(3) . . ?
C4 N2 C6 128.9(3) . . ?
N1 N2 C6 119.5(3) . . ?
Co1 O1 H007 109.5 . . ?
Co1 O1 H189 107(5) . . ?
H007 O1 H189 89.1 . . ?
Co1 O2 H95 109.5 . . ?
Co1 O2 H188 109(10) . . ?
H95 O2 H188 84.4 . . ?
C7 N3 N4 111.6(3) . . ?
C7 N3 C6 129.3(3) . . ?
N4 N3 C6 119.1(3) . . ?
C21 N8 N7 105.9(3) . . ?
C21 N8 Co1 133.5(3) . . ?
N7 N8 Co1 119.9(3) . . ?
C12 N5 N6 106.2(3) . . ?
C12 N5 Co1 133.1(3) . . ?
N6 N5 Co1 119.2(3) . . ?
C15 N6 N5 109.9(5) . . ?
C15 N6 C17 130.8(5) . . ?
N5 N6 C17 119.2(3) . . ?
C18 N7 N8 110.9(4) . . ?
C18 N7 C17 130.0(4) . . ?
N8 N7 C17 119.0(3) . . ?
N2 C6 N3 111.2(3) . . ?
N2 C6 H00A 109.4 . . ?
N3 C6 H00A 109.4 . . ?
N2 C6 H00B 109.4 . . ?
N3 C6 H00B 109.4 . . ?
H00A C6 H00B 108.0 . . ?
N4 C10 C9 110.5(4) . . ?
N4 C10 C11 122.5(4) . . ?
C9 C10 C11 127.0(4) . . ?
N1 C2 C3 109.6(4) . . ?
N1 C2 C1 122.5(4) . . ?
C3 C2 C1 127.9(4) . . ?
C7 C9 C10 106.8(4) . . ?
C7 C9 H00H 126.6 . . ?
C10 C9 H00H 126.6 . . ?
N2 C4 C3 105.7(4) . . ?
N2 C4 C5 123.0(4) . . ?
C3 C4 C5 131.3(4) . . ?
N3 C7 C9 106.4(4) . . ?
N3 C7 C8 122.7(4) . . ?
C9 C7 C8 130.9(4) . . ?
C10 C11 H00C 109.5 . . ?
C10 C11 H00D 109.5 . . ?
H00C C11 H00D 109.5 . . ?
C10 C11 H00E 109.5 . . ?
H00C C11 H00E 109.5 . . ?
H00D C11 H00E 109.5 . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 H00L 126.3 . . ?
C2 C3 H00L 126.3 . . ?
N8 C21 C20 109.0(5) . . ?
N8 C21 C22 122.9(4) . . ?
C20 C21 C22 128.1(5) . . ?
C4 C5 H00F 109.5 . . ?
C4 C5 H00G 109.5 . . ?
H00F C5 H00G 109.5 . . ?
C4 C5 H00I 109.5 . . ?
H00F C5 H00I 109.5 . . ?
H00G C5 H00I 109.5 . . ?
C14 C15 N6 107.5(5) . . ?
C14 C15 C16 131.8(6) . . ?
N6 C15 C16 120.7(7) . . ?
N6 C17 N7 112.7(4) . . ?
N6 C17 H00Q 123.7 . . ?
N7 C17 H00Q 123.7 . . ?
N6 C17 H3CA 101(3) . . ?
N7 C17 H3CA 108(3) . . ?
H00Q C17 H3CA 63.5 . . ?
N5 C12 C14 109.4(5) . . ?
N5 C12 C13 123.3(4) . . ?
C14 C12 C13 127.3(5) . . ?
C2 C1 H00J 109.5 . . ?
C2 C1 H00K 109.5 . . ?
H00J C1 H00K 109.5 . . ?
C2 C1 H00M 109.5 . . ?
H00J C1 H00M 109.5 . . ?
H00K C1 H00M 109.5 . . ?
C18 C20 C21 107.7(5) . . ?
C18 C20 H00V 126.1 . . ?
C21 C20 H00V 126.1 . . ?
C12 C13 H00N 109.5 . . ?
C12 C13 H00O 109.5 . . ?
H00N C13 H00O 109.5 . . ?
C12 C13 H00P 109.5 . . ?
H00N C13 H00P 109.5 . . ?
H00O C13 H00P 109.5 . . ?
C15 C14 C12 107.0(5) . . ?
C15 C14 H00X 126.5 . . ?
C12 C14 H00X 126.5 . . ?
C20 C18 N7 106.5(4) . . ?
C20 C18 C19 131.6(6) . . ?
N7 C18 C19 121.9(6) . . ?
C7 C8 H01A 109.5 . . ?
C7 C8 H01B 109.5 . . ?
H01A C8 H01B 109.5 . . ?
C7 C8 H01C 109.5 . . ?
H01A C8 H01C 109.5 . . ?
H01B C8 H01C 109.5 . . ?
C21 C22 H01D 109.5 . . ?
C21 C22 H2CA 109.5 . . ?
H01D C22 H2CA 109.5 . . ?
C21 C22 H01F 109.5 . . ?
H01D C22 H01F 109.5 . . ?
H2CA C22 H01F 109.5 . . ?
C18 C19 H01G 109.5 . . ?
C18 C19 H01H 109.5 . . ?
H01G C19 H01H 109.5 . . ?
C18 C19 H1CA 109.5 . . ?
H01G C19 H1CA 109.5 . . ?
H01H C19 H1CA 109.5 . . ?
C15 C16 H01J 109.5 . . ?
C15 C16 H01K 109.5 . . ?
H01J C16 H01K 109.5 . . ?
C15 C16 H01L 109.5 . . ?
H01J C16 H01L 109.5 . . ?
H01K C16 H01L 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
Co1 N5 2.118(3) . ?
Co1 N8 2.126(3) . ?
Co1 N4 2.130(3) . ?
Co1 N1 2.136(3) . ?
Co1 O2 2.180(3) . ?
Co1 O1 2.206(3) . ?
Cl2 O10 1.381(6) . ?
Cl2 O9 1.388(5) . ?
Cl2 O8 1.396(5) . ?
Cl2 O7 1.405(5) . ?
Cl1 O5 1.319(5) . ?
Cl1 O3 1.343(5) . ?
Cl1 O6 1.380(5) . ?
Cl1 O4 1.431(8) . ?
N1 C2 1.337(5) . ?
N1 N2 1.362(4) . ?
N4 C10 1.337(5) . ?
N4 N3 1.370(4) . ?
N2 C4 1.359(5) . ?
N2 C6 1.441(5) . ?
O1 H007 0.8200 . ?
O1 H189 0.97(9) . ?
O2 H95 0.8200 . ?
O2 H188 0.79(13) . ?
N3 C7 1.354(5) . ?
N3 C6 1.447(5) . ?
N8 C21 1.343(6) . ?
N8 N7 1.360(5) . ?
N5 C12 1.348(6) . ?
N5 N6 1.373(5) . ?
N6 C15 1.364(7) . ?
N6 C17 1.424(7) . ?
N7 C18 1.355(6) . ?
N7 C17 1.455(6) . ?
C6 H00A 0.9700 . ?
C6 H00B 0.9700 . ?
C10 C9 1.392(6) . ?
C10 C11 1.498(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.487(6) . ?
C9 C7 1.362(6) . ?
C9 H00H 0.9300 . ?
C4 C3 1.363(6) . ?
C4 C5 1.484(6) . ?
C7 C8 1.492(6) . ?
C11 H00C 0.9600 . ?
C11 H00D 0.9600 . ?
C11 H00E 0.9600 . ?
C3 H00L 0.9300 . ?
C21 C20 1.389(7) . ?
C21 C22 1.470(7) . ?
C5 H00F 0.9600 . ?
C5 H00G 0.9600 . ?
C5 H00I 0.9600 . ?
C15 C14 1.358(9) . ?
C15 C16 1.517(8) . ?
C17 H00Q 0.9300 . ?
C17 H3CA 0.99(5) . ?
C12 C14 1.394(7) . ?
C12 C13 1.481(7) . ?
C1 H00J 0.9600 . ?
C1 H00K 0.9600 . ?
C1 H00M 0.9600 . ?
C20 C18 1.350(8) . ?
C20 H00V 0.9300 . ?
C13 H00N 0.9600 . ?
C13 H00O 0.9600 . ?
C13 H00P 0.9600 . ?
C14 H00X 0.9300 . ?
C18 C19 1.502(8) . ?
C8 H01A 0.9600 . ?
C8 H01B 0.9600 . ?
C8 H01C 0.9600 . ?
C22 H01D 0.9600 . ?
C22 H2CA 0.9600 . ?
C22 H01F 0.9600 . ?
C19 H01G 0.9600 . ?
C19 H01H 0.9600 . ?
C19 H1CA 0.9600 . ?
C16 H01J 0.9600 . ?
C16 H01K 0.9600 . ?
C16 H01L 0.9600 . ?
