#------------------------------------------------------------------------------
#$Date: 2019-11-15 11:40:50 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235126.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_7235126
loop_
_publ_author_name
'N. A. Artiukhova'
'G. V. Romanenko'
'A. S. Bogomyakov'
'I. Yu. Barskaya'
'S. L. Veber'
'M. V. Fedin'
'K. Yu. Maryunina'
'K. Inoue'
'V. I. Ovcharenko'
_publ_section_title
;
 Cu(ii) complex with nitronyl nitroxide whose paramagnetism is suppressed
 by temperature decrease and/or pressure increase
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11157
_journal_page_last               11163
_journal_paper_doi               10.1039/C6TC03216H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C16 H23 N4 O2'
_chemical_formula_weight         303.38
_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
_cell_angle_alpha                90
_cell_angle_beta                 115.7250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0709(5)
_cell_length_b                   11.8731(4)
_cell_length_c                   16.6240(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.94
_cell_measurement_theta_min      3.02
_cell_volume                     3213.29(17)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22304
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        66.987
_diffrn_reflns_theta_max         66.987
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0554
_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)+(0.0931P)²+1.0624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             5165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-11157.cif
_cod_data_source_block           134
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235126
_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
O1 O 0.08459(10) -0.15423(14) -0.24509(12) 0.0748(5) Uani 1 1 d . . . . .
N2 N 0.11592(10) -0.06787(15) -0.19532(12) 0.0540(5) Uani 1 1 d . . . . .
C3 C 0.07691(12) 0.04634(18) -0.21553(14) 0.0522(5) Uani 1 1 d D . . . .
C4 C 0.0950(9) 0.0923(16) -0.2935(10) 0.081(7) Uani 0.5 1 d D . P A 1
H4A H 0.1384 0.1483 -0.2721 0.097 Uiso 0.5 1 calc R U P A 1
H4B H 0.1107 0.0319 -0.3222 0.097 Uiso 0.5 1 calc R U P A 1
C5 C 0.0134(4) 0.1446(6) -0.3574(4) 0.0805(16) Uani 0.5 1 d D . P A 1
H5A H 0.0091 0.1483 -0.4175 0.097 Uiso 0.5 1 calc R U P A 1
H5B H 0.0076 0.2199 -0.3382 0.097 Uiso 0.5 1 calc R U P A 1
C6 C -0.0504(8) 0.0669(12) -0.3531(9) 0.112(7) Uani 0.5 1 d D . P A 1
H6A H -0.1037 0.1032 -0.3744 0.134 Uiso 0.5 1 calc R U P A 1
H6B H -0.0555 -0.0017 -0.3868 0.134 Uiso 0.5 1 calc R U P A 1
C7 C -0.0138(13) 0.045(2) -0.2539(8) 0.062(5) Uani 0.5 1 d D . P A 1
H72A H -0.0321 -0.0281 -0.2431 0.074 Uiso 0.5 1 calc R U P A 1
H72B H -0.0324 0.1017 -0.2251 0.074 Uiso 0.5 1 calc R U P A 1
C42 C 0.0944(7) 0.1007(14) -0.2897(9) 0.056(5) Uani 0.5 1 d D . P A 2
H42A H 0.1456 0.0730 -0.2878 0.067 Uiso 0.5 1 calc R U P A 2
H42B H 0.0974 0.1820 -0.2837 0.067 Uiso 0.5 1 calc R U P A 2
C52 C 0.0209(4) 0.0649(7) -0.3770(4) 0.0873(18) Uani 0.5 1 d D . P A 2
H52A H 0.0118 0.1183 -0.4246 0.105 Uiso 0.5 1 calc R U P A 2
H52B H 0.0294 -0.0094 -0.3957 0.105 Uiso 0.5 1 calc R U P A 2
C62 C -0.0476(5) 0.0648(12) -0.3532(6) 0.084(5) Uani 0.5 1 d D . P A 2
H62A H -0.0880 0.0098 -0.3896 0.101 Uiso 0.5 1 calc R U P A 2
H62B H -0.0736 0.1383 -0.3658 0.101 Uiso 0.5 1 calc R U P A 2
C72 C -0.0201(14) 0.037(2) -0.2545(10) 0.073(6) Uani 0.5 1 d D . P A 2
H7A H -0.0419 0.0904 -0.2264 0.087 Uiso 0.5 1 calc R U P A 2
H7B H -0.0368 -0.0386 -0.2470 0.087 Uiso 0.5 1 calc R U P A 2
C8 C 0.12236(13) 0.10229(19) -0.12342(15) 0.0561(5) Uani 1 1 d . . . . .
C9 C 0.13584(18) 0.2294(2) -0.1207(2) 0.0796(8) Uani 1 1 d . . . . .
H9A H 0.1872 0.2469 -0.1233 0.095 Uiso 1 1 calc R U . . .
H9B H 0.0913 0.2659 -0.1705 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1381(2) 0.2678(3) -0.0334(3) 0.1121(13) Uani 1 1 d . . . . .
H10A H 0.1921 0.2567 0.0153 0.135 Uiso 1 1 calc R U . . .
H10B H 0.1232 0.3466 -0.0359 0.135 Uiso 1 1 calc R U . . .
C11 C 0.0754(3) 0.1938(4) -0.0228(3) 0.1183(13) Uani 1 1 d . . . . .
H11A H 0.0857 0.1892 0.0395 0.142 Uiso 1 1 calc R U . . .
H11B H 0.0204 0.2230 -0.0571 0.142 Uiso 1 1 calc R U . . .
C12 C 0.08474(17) 0.0806(2) -0.05688(18) 0.0749(7) Uani 1 1 d . . . . .
H12A H 0.0318 0.0437 -0.0867 0.090 Uiso 1 1 calc R U . . .
H12B H 0.1207 0.0331 -0.0081 0.090 Uiso 1 1 calc R U . . .
N13 N 0.20202(10) 0.03916(15) -0.08929(12) 0.0551(5) Uani 1 1 d . . . . .
O14 O 0.26691(10) 0.07379(15) -0.02344(12) 0.0745(5) Uani 1 1 d . . . . .
C15 C 0.19162(12) -0.06302(18) -0.12725(14) 0.0511(5) Uani 1 1 d . . . . .
C16 C 0.25089(13) -0.15268(18) -0.09821(14) 0.0527(5) Uani 1 1 d . . . . .
C17 C 0.33042(14) -0.1513(2) -0.02701(16) 0.0621(6) Uani 1 1 d . . . . .
H17A H 0.3540 -0.0886 0.0085 0.075 Uiso 1 1 calc R U . . .
N18 N 0.36739(12) -0.25018(18) -0.01685(14) 0.0679(6) Uani 1 1 d . . . . .
N19 N 0.31213(12) -0.31567(17) -0.08239(13) 0.0642(5) Uani 1 1 d . . . . .
C20 C 0.3329(2) -0.4327(2) -0.08958(19) 0.0807(8) Uani 1 1 d . . . . .
H20A H 0.3086 -0.4541 -0.1521 0.097 Uiso 1 1 calc R U . . .
H20B H 0.3920 -0.4394 -0.0668 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3054(4) -0.5075(3) -0.0425(5) 0.192(3) Uani 1 1 d . . . . .
H21A H 0.3207 -0.5830 -0.0495 0.288 Uiso 1 1 calc R U . . .
H21B H 0.3302 -0.4878 0.0197 0.288 Uiso 1 1 calc R U . . .
H21C H 0.2468 -0.5026 -0.0656 0.288 Uiso 1 1 calc R U . . .
C22 C 0.24221(15) -0.2601(2) -0.13204(15) 0.0597(6) Uani 1 1 d . . . . .
H22A H 0.1966 -0.2889 -0.1802 0.072 Uiso 1 1 calc R U . . .
O1A O 0.42512(10) 0.00518(13) 0.18195(13) 0.0704(5) Uani 1 1 d . . . . .
N2A N 0.39132(10) 0.08960(14) 0.20077(11) 0.0488(4) Uani 1 1 d . . . . .
C3A C 0.42522(12) 0.20667(17) 0.21170(13) 0.0472(5) Uani 1 1 d . . . . .
C4A C 0.4064(10) 0.2548(16) 0.1202(13) 0.061(5) Uani 0.5 1 d . . P B 1
H4AA H 0.3886 0.1949 0.0762 0.074 Uiso 0.5 1 calc R U P B 1
H4AB H 0.3622 0.3093 0.1035 0.074 Uiso 0.5 1 calc R U P B 1
C5A C 0.4804(6) 0.3101(5) 0.1211(6) 0.0512(18) Uani 0.5 1 d . . P B 1
H5AA H 0.4884 0.3856 0.1458 0.061 Uiso 0.5 1 calc R U P B 1
H5AB H 0.4798 0.3118 0.0625 0.061 Uiso 0.5 1 calc R U P B 1
C6A C 0.5476(10) 0.221(2) 0.1884(17) 0.075(5) Uani 0.5 1 d . . P B 1
H6AA H 0.5445 0.1479 0.1607 0.090 Uiso 0.5 1 calc R U P B 1
H6AB H 0.6034 0.2494 0.2119 0.090 Uiso 0.5 1 calc R U P B 1
C7A C 0.5148(12) 0.218(2) 0.2590(13) 0.069(5) Uani 0.5 1 d . . P B 1
H7AA H 0.5380 0.1543 0.2989 0.083 Uiso 0.5 1 calc R U P B 1
H7AB H 0.5294 0.2864 0.2941 0.083 Uiso 0.5 1 calc R U P B 1
C41 C 0.4021(11) 0.2492(15) 0.1134(12) 0.059(5) Uani 0.5 1 d . . P B 2
H41A H 0.3805 0.1889 0.0700 0.070 Uiso 0.5 1 calc R U P B 2
H41B H 0.3630 0.3109 0.0965 0.070 Uiso 0.5 1 calc R U P B 2
C51 C 0.4867(10) 0.2880(17) 0.1245(11) 0.193(9) Uani 0.5 1 d . . P B 2
H51A H 0.4913 0.2704 0.0699 0.231 Uiso 0.5 1 calc R U P B 2
H51B H 0.4892 0.3693 0.1308 0.231 Uiso 0.5 1 calc R U P B 2
C61 C 0.5479(12) 0.247(2) 0.1888(16) 0.078(5) Uani 0.5 1 d . . P B 2
H61A H 0.5901 0.3040 0.2143 0.093 Uiso 0.5 1 calc R U P B 2
H61B H 0.5703 0.1855 0.1677 0.093 Uiso 0.5 1 calc R U P B 2
C71 C 0.5227(10) 0.2031(17) 0.2611(11) 0.052(3) Uani 0.5 1 d . . P B 2
H71A H 0.5436 0.2517 0.3132 0.062 Uiso 0.5 1 calc R U P B 2
H71B H 0.5424 0.1270 0.2793 0.062 Uiso 0.5 1 calc R U P B 2
C8A C 0.37803(12) 0.26342(17) 0.25911(14) 0.0491(5) Uani 1 1 d . . . . .
C9A C 0.35519(17) 0.3870(2) 0.23735(19) 0.0704(7) Uani 1 1 d . . . . .
H9AA H 0.3943 0.4242 0.2208 0.084 Uiso 1 1 calc R U . . .
H9AB H 0.3009 0.3938 0.1882 0.084 Uiso 1 1 calc R U . . .
C10A C 0.3569(2) 0.4387(3) 0.3207(2) 0.0891(9) Uani 1 1 d . . . . .
H10C H 0.3654 0.5195 0.3220 0.107 Uiso 1 1 calc R U . . .
H10D H 0.3065 0.4235 0.3260 0.107 Uiso 1 1 calc R U . . .
C11A C 0.4280(2) 0.3812(3) 0.3919(2) 0.0959(10) Uani 1 1 d . . . . .
H11C H 0.4262 0.3883 0.4491 0.115 Uiso 1 1 calc R U . . .
H11D H 0.4793 0.4126 0.3967 0.115 Uiso 1 1 calc R U . . .
C12A C 0.41928(16) 0.2582(2) 0.36242(15) 0.0677(7) Uani 1 1 d . . . . .
H12C H 0.3853 0.2171 0.3842 0.081 Uiso 1 1 calc R U . . .
H12D H 0.4726 0.2221 0.3843 0.081 Uiso 1 1 calc R U . . .
N13A N 0.30335(10) 0.19088(15) 0.22645(12) 0.0548(5) Uani 1 1 d . . . . .
O14A O 0.23856(11) 0.21925(17) 0.23452(16) 0.0901(6) Uani 1 1 d . . . . .
C15A C 0.31656(12) 0.08914(17) 0.20013(13) 0.0467(5) Uani 1 1 d . . . . .
C16A C 0.25996(12) -0.00287(18) 0.17570(14) 0.0515(5) Uani 1 1 d . . . . .
C17A C 0.18292(14) -0.0082(2) 0.17808(16) 0.0642(6) Uani 1 1 d . . . . .
H17B H 0.1611 0.0502 0.1984 0.077 Uiso 1 1 calc R U . . .
N18A N 0.14554(14) -0.1047(2) 0.14845(18) 0.0823(7) Uani 1 1 d . . . . .
N19A N 0.19751(15) -0.16293(19) 0.12546(18) 0.0851(7) Uani 1 1 d . . . . .
C20A C 0.1722(3) -0.2733(3) 0.0806(3) 0.1353(17) Uani 1 1 d D . . . .
H20C H 0.1172 -0.2895 0.0737 0.162 Uiso 1 1 calc R U . . .
H20D H 0.1695 -0.2669 0.0212 0.162 Uiso 1 1 calc R U . . .
C21A C 0.2193(4) -0.3593(4) 0.1205(5) 0.197(3) Uani 1 1 d D . . . .
H21D H 0.1974 -0.4262 0.0859 0.295 Uiso 1 1 calc R U . . .
H21E H 0.2737 -0.3460 0.1261 0.295 Uiso 1 1 calc R U . . .
H21F H 0.2213 -0.3687 0.1788 0.295 Uiso 1 1 calc R U . . .
C22A C 0.26671(15) -0.1051(2) 0.14131(18) 0.0686(7) Uani 1 1 d . . . . .
H22B H 0.3106 -0.1299 0.1309 0.082 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 N2 C15 125.36(19) . .
O1 N2 C3 123.04(17) . .
C15 N2 C3 110.96(17) . .
N2 C3 C42 108.6(6) . .
N2 C3 C7 114.2(9) . .
N2 C3 C8 99.88(16) . .
C42 C3 C8 114.1(6) . .
C7 C3 C8 116.6(7) . .
N2 C3 C72 110.9(9) . .
C42 C3 C72 106.1(7) . .
C8 C3 C72 117.1(7) . .
N2 C3 C4 104.7(7) . .
C7 C3 C4 103.8(7) . .
C8 C3 C4 117.4(7) . .
C5 C4 C3 103.4(9) . .
C4 C5 C6 104.3(9) . .
C7 C6 C5 100.2(11) . .
C6 C7 C3 110.3(12) . .
C3 C42 C52 104.2(9) . .
C62 C52 C42 103.4(7) . .
C52 C62 C72 111.9(10) . .
C3 C72 C62 102.2(12) . .
N13 C8 C9 111.63(19) . .
N13 C8 C3 99.83(17) . .
C9 C8 C3 117.8(2) . .
N13 C8 C12 107.04(18) . .
C9 C8 C12 104.9(2) . .
C3 C8 C12 115.34(19) . .
C10 C9 C8 105.4(3) . .
C11 C10 C9 103.3(3) . .
C12 C11 C10 105.4(3) . .
C11 C12 C8 106.1(3) . .
O14 N13 C15 125.69(18) . .
O14 N13 C8 122.52(18) . .
C15 N13 C8 111.01(17) . .
N13 C15 N2 108.52(19) . .
N13 C15 C16 125.43(19) . .
N2 C15 C16 126.0(2) . .
C22 C16 C17 104.3(2) . .
C22 C16 C15 127.9(2) . .
C17 C16 C15 127.8(2) . .
N18 C17 C16 111.7(2) . .
C17 N18 N19 104.51(19) . .
C22 N19 N18 112.31(19) . .
C22 N19 C20 128.6(2) . .
N18 N19 C20 119.1(2) . .
C21 C20 N19 113.0(3) . .
N19 C22 C16 107.1(2) . .
O1A N2A C15A 125.30(17) . .
O1A N2A C3A 122.84(15) . .
C15A N2A C3A 111.16(16) . .
C7A C3A N2A 116.5(10) . .
C7A C3A C4A 102.6(10) . .
N2A C3A C4A 109.0(8) . .
C7A C3A C8A 114.4(9) . .
N2A C3A C8A 100.33(15) . .
C4A C3A C8A 114.4(6) . .
N2A C3A C41 105.1(7) . .
C8A C3A C41 115.5(7) . .
N2A C3A C71 110.0(7) . .
C8A C3A C71 118.8(7) . .
C41 C3A C71 106.2(9) . .
C5A C4A C3A 110.3(12) . .
C4A C5A C6A 96.8(10) . .
C7A C6A C5A 96.9(14) . .
C3A C7A C6A 107.3(13) . .
C51 C41 C3A 99.8(12) . .
C61 C51 C41 116.8(17) . .
C51 C61 C71 110.1(17) . .
C61 C71 C3A 102.9(13) . .
N13A C8A C9A 111.14(18) . .
N13A C8A C3A 100.09(15) . .
C9A C8A C3A 116.83(18) . .
N13A C8A C12A 107.76(17) . .
C9A C8A C12A 104.58(19) . .
C3A C8A C12A 116.23(18) . .
C10A C9A C8A 106.2(2) . .
C11A C10A C9A 102.2(2) . .
C10A C11A C12A 104.6(2) . .
C11A C12A C8A 104.5(2) . .
O14A N13A C15A 124.86(18) . .
O14A N13A C8A 122.31(17) . .
C15A N13A C8A 112.22(16) . .
N13A C15A N2A 108.29(17) . .
N13A C15A C16A 125.06(18) . .
N2A C15A C16A 126.66(19) . .
C22A C16A C17A 103.9(2) . .
C22A C16A C15A 127.8(2) . .
C17A C16A C15A 128.2(2) . .
N18A C17A C16A 112.4(2) . .
C17A N18A N19A 104.2(2) . .
N18A N19A C22A 112.6(2) . .
N18A N19A C20A 119.8(3) . .
C22A N19A C20A 127.4(3) . .
C21A C20A N19A 116.4(4) . .
N19A C22A C16A 106.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N2 1.284(2) .
N2 C15 1.346(3) .
N2 C3 1.498(3) .
C3 C42 1.541(14) .
C3 C7 1.48(2) .
C3 C8 1.539(3) .
C3 C72 1.59(2) .
C3 C4 1.567(14) .
C4 C5 1.525(13) .
C5 C6 1.503(13) .
C6 C7 1.510(14) .
C42 C52 1.542(13) .
C52 C62 1.454(11) .
C62 C72 1.529(14) .
C8 N13 1.499(3) .
C8 C9 1.527(3) .
C8 C12 1.551(3) .
C9 C10 1.504(5) .
C10 C11 1.503(6) .
C11 C12 1.497(4) .
N13 O14 1.276(2) .
N13 C15 1.343(3) .
C15 C16 1.437(3) .
C16 C22 1.376(3) .
C16 C17 1.411(3) .
C17 N18 1.325(3) .
N18 N19 1.358(3) .
N19 C22 1.344(3) .
N19 C20 1.458(3) .
C20 C21 1.408(5) .
O1A N2A 1.281(2) .
N2A C15A 1.346(3) .
N2A C3A 1.498(3) .
C3A C7A 1.466(19) .
C3A C4A 1.520(17) .
C3A C8A 1.545(3) .
C3A C41 1.584(14) .
C3A C71 1.588(17) .
C4A C5A 1.484(19) .
C5A C6A 1.63(3) .
C6A C7A 1.53(3) .
C41 C51 1.53(2) .
C51 C61 1.26(3) .
C61 C71 1.55(3) .
C8A N13A 1.490(3) .
C8A C9A 1.525(3) .
C8A C12A 1.549(3) .
C9A C10A 1.503(4) .
C10A C11A 1.483(5) .
C11A C12A 1.526(4) .
N13A O14A 1.280(2) .
N13A C15A 1.341(3) .
C15A C16A 1.430(3) .
C16A C22A 1.370(3) .
C16A C17A 1.411(3) .
C17A N18A 1.313(3) .
N18A N19A 1.348(3) .
N19A C22A 1.349(3) .
N19A C20A 1.479(4) .
C20A C21A 1.310(6) .
