#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:54:03 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294575 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/66/7716625.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_7716625
loop_
_publ_author_name
'Smirnova, Kristina A.'
'Golomolzina, Irina V.'
'Romanenko, Galina V.'
'Fokin, Sergey V.'
'Tolstikov, Svyatoslav E.'
'Letyagin, Gleb A.'
'Chernavin, Platon A.'
'Bogomyakov, Artem S.'
_publ_section_title
;
 Solvent-controlled solid-state phase transitions of a heterospin Cu(II)
 complex with imidazolyl-substituted nitronyl nitroxide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13119
_journal_page_last               13128
_journal_paper_doi               10.1039/d4dt01861c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C24.5 H26 Cu F12 N4 O6.5'
_chemical_formula_weight         772.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.5627(15)
_cell_length_b                   45.487(3)
_cell_length_c                   12.7439(8)
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.54
_cell_volume                     13079.2(15)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.108
_diffrn_reflns_theta_min         2.543
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.2711
_exptl_absorpt_correction_T_min  0.2318
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 1645 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0411
_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)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4459
_reflns_number_total             7943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           523x200s
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_formula_sum        'C24.50 H26 Cu F12 N4 O6.50'
_cod_database_code               7716625
_shelx_shelxl_version_number     2019/3
_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, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Cu Cu 0.59678(3) 0.34395(2) 0.59393(6) 0.04717(18) Uani 1 1 d . . . . .
O1 O 0.67065(18) 0.34634(9) 0.7170(4) 0.0690(12) Uani 1 1 d . . . . .
C1 C 0.7243(4) 0.3269(3) 0.8599(8) 0.112(3) Uani 1 1 d . . . . .
F1 F 0.7146(4) 0.35240(16) 0.9061(5) 0.189(3) Uani 1 1 d . . . . .
F2 F 0.7146(4) 0.30843(17) 0.9292(5) 0.212(4) Uani 1 1 d . . . . .
F3 F 0.7788(3) 0.3303(2) 0.8415(5) 0.235(4) Uani 1 1 d . . . . .
C2 C 0.6871(3) 0.32367(16) 0.7585(5) 0.0627(16) Uani 1 1 d . . . . .
C3 C 0.6801(3) 0.29489(14) 0.7248(5) 0.0667(17) Uani 1 1 d . . . . .
H3A H 0.695197 0.279447 0.767304 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6526(3) 0.28796(11) 0.6335(6) 0.0585(16) Uani 1 1 d . . . . .
C5 C 0.6512(3) 0.25527(13) 0.5975(8) 0.094(2) Uani 1 1 d . . . . .
F4 F 0.6733(3) 0.25210(9) 0.5046(5) 0.166(3) Uani 1 1 d . . . . .
F5 F 0.5973(2) 0.24473(7) 0.5987(5) 0.1194(15) Uani 1 1 d . . . . .
F6 F 0.6826(2) 0.23779(8) 0.6630(5) 0.1338(19) Uani 1 1 d . . . . .
O2 O 0.62763(17) 0.30396(7) 0.5660(3) 0.0562(10) Uani 1 1 d . . . . .
O3 O 0.54435(15) 0.32615(7) 0.6991(3) 0.0514(9) Uani 1 1 d . . . . .
C6 C 0.5016(3) 0.31879(13) 0.8626(5) 0.0636(16) Uani 1 1 d . . . . .
F7 F 0.5411(2) 0.30097(10) 0.9004(4) 0.1332(19) Uani 1 1 d . . . . .
F8 F 0.4586(2) 0.30244(8) 0.8192(3) 0.0980(13) Uani 1 1 d . . . . .
F9 F 0.4766(2) 0.33221(9) 0.9424(3) 0.1060(14) Uani 1 1 d . . . . .
C7 C 0.5285(2) 0.33911(11) 0.7810(5) 0.0458(13) Uani 1 1 d . . . . .
C8 C 0.5338(2) 0.36875(11) 0.8058(4) 0.0526(14) Uani 1 1 d . . . . .
H8A H 0.520930 0.375516 0.872499 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5575(2) 0.38852(10) 0.7352(5) 0.0466(13) Uani 1 1 d . . . . .
C10 C 0.5628(4) 0.42088(14) 0.7688(6) 0.073(2) Uani 1 1 d . . . . .
F10 F 0.5130(4) 0.43490(15) 0.7596(13) 0.128(5) Uani 0.712(13) 1 d . . P A 1
F11 F 0.5661(8) 0.42254(15) 0.8777(6) 0.170(6) Uani 0.712(13) 1 d . . P A 1
F12 F 0.6058(4) 0.43425(13) 0.7341(10) 0.111(5) Uani 0.712(13) 1 d . . P A 1
F10A F 0.6126(8) 0.4259(4) 0.8104(18) 0.079(6) Uani 0.288(13) 1 d . U P A 2
F12A F 0.5237(8) 0.4288(4) 0.8221(15) 0.058(5) Uani 0.288(13) 1 d . U P A 2
F11A F 0.5556(10) 0.4387(2) 0.6743(12) 0.083(6) Uani 0.288(13) 1 d . U P A 2
O4 O 0.57544(16) 0.38396(7) 0.6440(3) 0.0532(9) Uani 1 1 d . . . . .
O1R O 0.76955(18) 0.40901(8) 0.2142(3) 0.0563(10) Uani 1 1 d . . . . .
N2R N 0.7228(2) 0.42467(10) 0.2260(4) 0.0556(12) Uani 1 1 d . . . . .
C3R C 0.7116(3) 0.45217(14) 0.1638(5) 0.074(2) Uani 1 1 d . . . . .
C4R C 0.7696(3) 0.46803(14) 0.1438(6) 0.092(2) Uani 1 1 d . . . . .
H4RA H 0.762055 0.485937 0.103193 0.138 Uiso 1 1 calc R U . . .
H4RB H 0.787974 0.473257 0.210966 0.138 Uiso 1 1 calc R U . . .
H4RC H 0.796375 0.455150 0.104331 0.138 Uiso 1 1 calc R U . . .
C5R C 0.6851(3) 0.44234(18) 0.0605(5) 0.093(2) Uani 1 1 d . . . . .
H5RA H 0.676857 0.459586 0.016778 0.140 Uiso 1 1 calc R U . . .
H5RB H 0.713091 0.429412 0.024187 0.140 Uiso 1 1 calc R U . . .
H5RC H 0.648085 0.431673 0.073772 0.140 Uiso 1 1 calc R U . . .
C6R C 0.6683(3) 0.46812(15) 0.2375(6) 0.078(2) Uani 1 1 d . . . . .
C7R C 0.6977(3) 0.48531(14) 0.3233(6) 0.094(2) Uani 1 1 d . . . . .
H7RA H 0.717065 0.502678 0.293403 0.141 Uiso 1 1 calc R U . . .
H7RB H 0.667883 0.491514 0.374640 0.141 Uiso 1 1 calc R U . . .
H7RC H 0.727418 0.472961 0.358082 0.141 Uiso 1 1 calc R U . . .
C8R C 0.6207(3) 0.48641(16) 0.1801(7) 0.109(3) Uani 1 1 d . . . . .
H8RA H 0.602578 0.474476 0.124722 0.164 Uiso 1 1 calc R U . . .
H8RB H 0.590196 0.492537 0.230234 0.164 Uiso 1 1 calc R U . . .
H8RC H 0.639162 0.503849 0.148850 0.164 Uiso 1 1 calc R U . . .
N9R N 0.6393(2) 0.44159(11) 0.2889(4) 0.0651(14) Uani 1 1 d . . . . .
O10R O 0.59113(17) 0.44342(8) 0.3393(4) 0.0762(12) Uani 1 1 d . . . . .
C11R C 0.6768(2) 0.41828(11) 0.2872(4) 0.0522(14) Uani 1 1 d . . . . .
C12R C 0.6663(2) 0.39202(9) 0.3477(5) 0.0447(12) Uani 1 1 d . . . . .
C13R C 0.6405(2) 0.38958(11) 0.4442(4) 0.0466(14) Uani 1 1 d . . . . .
H13A H 0.626317 0.405599 0.484880 0.056 Uiso 1 1 calc R U . . .
N14R N 0.63817(17) 0.36084(8) 0.4736(3) 0.0430(10) Uani 1 1 d . . . . .
C15R C 0.6612(3) 0.34585(11) 0.3935(5) 0.0529(15) Uani 1 1 d . . . . .
H15A H 0.664715 0.325040 0.391549 0.064 Uiso 1 1 calc R U . . .
N16R N 0.6786(2) 0.36356(9) 0.3172(4) 0.0570(13) Uani 1 1 d . . . . .
C17R C 0.6970(4) 0.35253(17) 0.2124(7) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.707391 0.331411 0.216004 0.127 Uiso 1 1 calc R U . . .
H17B H 0.731771 0.363593 0.186251 0.127 Uiso 1 1 calc R U . . .
C18R C 0.6385(6) 0.3577(3) 0.1335(10) 0.172(5) Uani 1 1 d . U . . .
H18A H 0.626474 0.378609 0.136493 0.207 Uiso 1 1 calc R U . . .
H18B H 0.650092 0.353186 0.060351 0.207 Uiso 1 1 calc R U . . .
C19R C 0.5908(6) 0.3402(3) 0.1618(8) 0.197(6) Uani 1 1 d . . . . .
H19A H 0.557637 0.343827 0.113890 0.295 Uiso 1 1 calc R U . . .
H19B H 0.602349 0.319417 0.157610 0.295 Uiso 1 1 calc R U . . .
H19C H 0.578739 0.344830 0.233727 0.295 Uiso 1 1 calc R U . . .
O1S O 0.6743(9) 0.2800(4) 0.257(2) 0.232(10) Uani 0.5 1 d D . P B -1
C1S C 0.7072(12) 0.2594(5) 0.2499(16) 0.164(12) Uani 0.5 1 d D . P B -1
C2S C 0.6979(14) 0.2306(5) 0.2968(17) 0.202(13) Uani 0.5 1 d D . P B -1
H2SA H 0.731336 0.217716 0.279366 0.303 Uiso 0.5 1 calc R U P B -1
H2SB H 0.694908 0.232561 0.373185 0.303 Uiso 0.5 1 calc R U P B -1
H2SC H 0.661164 0.222002 0.269360 0.303 Uiso 0.5 1 calc R U P B -1
C3S C 0.7574(19) 0.2604(12) 0.176(3) 0.34(3) Uani 0.5 1 d D . P B -1
H3SA H 0.779660 0.241948 0.180373 0.507 Uiso 0.5 1 calc R U P B -1
H3SB H 0.742457 0.263085 0.104612 0.507 Uiso 0.5 1 calc R U P B -1
H3SC H 0.783473 0.276856 0.194501 0.507 Uiso 0.5 1 calc R U P B -1
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N14R Cu O3 170.70(17) . . ?
N14R Cu O2 92.98(15) . . ?
O3 Cu O2 87.46(13) . . ?
N14R Cu O4 90.46(16) . . ?
O3 Cu O4 90.71(14) . . ?
O2 Cu O4 169.74(16) . . ?
N14R Cu O1 99.83(17) . . ?
O3 Cu O1 89.47(16) . . ?
O2 Cu O1 84.89(15) . . ?
O4 Cu O1 85.01(14) . . ?
N14R Cu O1R 80.14(15) . 15_455 ?
O3 Cu O1R 90.56(15) . 15_455 ?
O2 Cu O1R 94.57(14) . 15_455 ?
O4 Cu O1R 95.54(14) . 15_455 ?
O1 Cu O1R 179.45(14) . 15_455 ?
C2 O1 Cu 118.7(4) . . ?
F2 C1 F3 112.7(10) . . ?
F2 C1 F1 104.5(8) . . ?
F3 C1 F1 97.9(10) . . ?
F2 C1 C2 115.7(9) . . ?
F3 C1 C2 112.6(8) . . ?
F1 C1 C2 111.6(8) . . ?
O1 C2 C3 129.0(6) . . ?
O1 C2 C1 116.6(7) . . ?
C3 C2 C1 114.3(7) . . ?
C4 C3 C2 122.5(6) . . ?
O2 C4 C3 131.0(5) . . ?
O2 C4 C5 110.0(6) . . ?
C3 C4 C5 119.0(6) . . ?
F4 C5 F5 109.2(9) . . ?
F4 C5 F6 107.3(6) . . ?
F5 C5 F6 105.3(6) . . ?
F4 C5 C4 111.6(6) . . ?
F5 C5 C4 111.4(5) . . ?
F6 C5 C4 111.7(7) . . ?
C4 O2 Cu 124.4(3) . . ?
C7 O3 Cu 123.2(3) . . ?
F9 C6 F7 107.4(6) . . ?
F9 C6 F8 105.4(5) . . ?
F7 C6 F8 107.7(5) . . ?
F9 C6 C7 114.8(5) . . ?
F7 C6 C7 111.1(5) . . ?
F8 C6 C7 110.1(5) . . ?
O3 C7 C8 128.4(5) . . ?
O3 C7 C6 113.5(5) . . ?
C8 C7 C6 118.0(5) . . ?
C9 C8 C7 121.2(5) . . ?
O4 C9 C8 128.6(5) . . ?
O4 C9 C10 113.1(5) . . ?
C8 C9 C10 118.2(5) . . ?
F12A C10 F10A 111.8(13) . . ?
F12 C10 F10 114.0(9) . . ?
F12A C10 F11A 102.8(12) . . ?
F10A C10 F11A 110.1(13) . . ?
F12 C10 F11 106.9(9) . . ?
F10 C10 F11 96.3(9) . . ?
F12A C10 C9 113.4(10) . . ?
F12 C10 C9 115.9(6) . . ?
F10A C10 C9 111.2(10) . . ?
F10 C10 C9 112.2(6) . . ?
F11A C10 C9 107.0(7) . . ?
F11 C10 C9 109.5(6) . . ?
C9 O4 Cu 122.0(3) . . ?
N2R O1R Cu 123.1(3) . 7_554 ?
O1R N2R C11R 126.1(4) . . ?
O1R N2R C3R 122.7(5) . . ?
C11R N2R C3R 111.0(5) . . ?
N2R C3R C4R 109.8(5) . . ?
N2R C3R C5R 106.3(5) . . ?
C4R C3R C5R 109.6(6) . . ?
N2R C3R C6R 100.2(5) . . ?
C4R C3R C6R 115.2(6) . . ?
C5R C3R C6R 114.8(6) . . ?
C7R C6R N9R 106.9(5) . . ?
C7R C6R C3R 114.3(6) . . ?
N9R C6R C3R 99.3(5) . . ?
C7R C6R C8R 111.9(6) . . ?
N9R C6R C8R 109.4(5) . . ?
C3R C6R C8R 114.0(6) . . ?
O10R N9R C11R 126.5(5) . . ?
O10R N9R C6R 122.4(5) . . ?
C11R N9R C6R 110.2(5) . . ?
N2R C11R N9R 109.0(5) . . ?
N2R C11R C12R 128.5(5) . . ?
N9R C11R C12R 122.5(5) . . ?
C13R C12R N16R 105.3(4) . . ?
C13R C12R C11R 128.3(5) . . ?
N16R C12R C11R 126.4(5) . . ?
C12R C13R N14R 110.0(5) . . ?
C15R N14R C13R 105.4(4) . . ?
C15R N14R Cu 125.9(3) . . ?
C13R N14R Cu 127.8(4) . . ?
N16R C15R N14R 111.6(4) . . ?
C15R N16R C12R 107.7(4) . . ?
C15R N16R C17R 122.6(5) . . ?
C12R N16R C17R 128.7(5) . . ?
N16R C17R C18R 105.8(7) . . ?
C19R C18R C17R 112.0(10) . . ?
O1S C1S C2S 126(2) . . ?
O1S C1S C3S 120(3) . . ?
C2S C1S C3S 114(3) . . ?
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
Cu N14R 1.953(4) . ?
Cu O3 1.963(3) . ?
Cu O2 1.980(3) . ?
Cu O4 1.988(3) . ?
Cu O1 2.291(5) . ?
Cu O1R 2.406(4) 15_455 ?
O1 C2 1.217(7) . ?
C1 F2 1.240(10) . ?
C1 F3 1.261(9) . ?
C1 F1 1.317(10) . ?
C1 C2 1.547(11) . ?
C2 C3 1.387(9) . ?
C3 C4 1.357(9) . ?
C4 O2 1.259(7) . ?
C4 C5 1.556(8) . ?
C5 F4 1.293(9) . ?
C5 F5 1.308(8) . ?
C5 F6 1.353(8) . ?
O3 C7 1.251(6) . ?
C6 F9 1.313(7) . ?
C6 F7 1.297(7) . ?
C6 F8 1.342(7) . ?
C6 C7 1.518(8) . ?
C7 C8 1.390(7) . ?
C8 C9 1.379(7) . ?
C9 O4 1.249(6) . ?
C9 C10 1.537(7) . ?
C10 F12A 1.172(16) . ?
C10 F12 1.226(9) . ?
C10 F10A 1.263(18) . ?
C10 F10 1.298(10) . ?
C10 F11A 1.461(16) . ?
C10 F11 1.392(11) . ?
O1R N2R 1.281(5) . ?
N2R C11R 1.331(7) . ?
N2R C3R 1.503(7) . ?
C3R C4R 1.517(9) . ?
C3R C5R 1.513(9) . ?
C3R C6R 1.537(9) . ?
C6R C7R 1.499(10) . ?
C6R N9R 1.522(8) . ?
C6R C8R 1.543(8) . ?
N9R O10R 1.265(6) . ?
N9R C11R 1.357(7) . ?
C11R C12R 1.441(7) . ?
C12R C13R 1.365(8) . ?
C12R N16R 1.380(6) . ?
C13R N14R 1.361(6) . ?
N14R C15R 1.333(7) . ?
C15R N16R 1.323(7) . ?
N16R C17R 1.486(8) . ?
C17R C18R 1.674(14) . ?
C18R C19R 1.388(13) . ?
O1S C1S 1.20(2) . ?
C1S C2S 1.46(2) . ?
C1S C3S 1.47(2) . ?
