#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:02:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236903.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_7236903
loop_
_publ_author_name
'Borozdina, Yulia B.'
'Mostovich, Evgeny A.'
'Cong, Pham Thanh'
'Postulka, Lars'
'Wolf, Bernd'
'Lang, Michael'
'Baumgarten, Martin'
_publ_section_title
;
 Spin-dimer networks: engineering tools to adjust the magnetic
 interactions in biradicals
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9053
_journal_paper_doi               10.1039/C7TC03357E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C13 H15 N3 O1'
_chemical_formula_sum            'C13 H15 N3 O'
_chemical_formula_weight         229.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-08-02
_audit_creation_method           CRYSTALS_ver_12.84
_audit_update_record
;
2011-03-09 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.407(3)
_cell_angle_beta                 103.761(3)
_cell_angle_gamma                102.863(3)
_cell_formula_units_Z            4
_cell_length_a                   7.0420(3)
_cell_length_b                   12.9582(9)
_cell_length_c                   14.2234(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1217.42(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13273
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         4.461
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001567
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.13 2.01 1.04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0549
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0550
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5287
_reflns_number_total             6769
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            c7tc03357e2.cif
_cod_data_source_block           yul0710
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1217.41(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C13 H15 N3 O1'
_cod_database_code               7236903
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
O1 O 0.12872(12) 0.40476(7) 0.12754(5) 0.0428 1.0000 Uani .
N1 N 0.60339(12) 0.41867(6) 0.36338(5) 0.0317 1.0000 Uani .
N2 N 0.19883(11) 0.35109(6) 0.07180(5) 0.0282 1.0000 Uani .
N3 N 0.42935(12) 0.28428(7) 0.01963(5) 0.0324 1.0000 Uani .
N21 N 0.68389(15) 0.09952(8) 0.20829(7) 0.0418 1.0000 Uani .
C1 C 0.94158(14) 0.48022(7) 0.46249(7) 0.0318 1.0000 Uani .
C2 C 0.80253(13) 0.43622(7) 0.36824(6) 0.0273 1.0000 Uani .
C3 C 0.87609(13) 0.41760(8) 0.28761(7) 0.0320 1.0000 Uani .
C4 C 0.73979(13) 0.38221(7) 0.19745(6) 0.0296 1.0000 Uani .
C5 C 0.53379(12) 0.36705(6) 0.19001(6) 0.0246 1.0000 Uani .
C6 C 0.47531(14) 0.38458(7) 0.27574(6) 0.0294 1.0000 Uani .
C7 C 0.39036(13) 0.33254(7) 0.09297(6) 0.0257 1.0000 Uani .
C8 C 0.25610(15) 0.27472(8) -0.06703(7) 0.0343 1.0000 Uani .
C9 C 0.2148(2) 0.16704(10) -0.12967(8) 0.0505 1.0000 Uani .
C10 C 0.3277(2) 0.36527(11) -0.12368(8) 0.0484 1.0000 Uani .
C11 C 0.07934(14) 0.29039(7) -0.02471(7) 0.0309 1.0000 Uani .
C12 C -0.04815(19) 0.18730(10) -0.00469(9) 0.0488 1.0000 Uani .
C13 C -0.05666(18) 0.35537(10) -0.07925(8) 0.0445 1.0000 Uani .
C21 C 0.49831(15) 0.01831(7) 0.03941(7) 0.0319 1.0000 Uani .
C22 C 0.49975(15) 0.06150(7) 0.13659(6) 0.0302 1.0000 Uani .
C23 C 0.32114(12) 0.06064(7) 0.15284(6) 0.0266 1.0000 Uani .
C24 C 0.31822(14) 0.09730(8) 0.24218(7) 0.0347 1.0000 Uani .
C25 C 0.49143(13) 0.13582(7) 0.31975(6) 0.0274 1.0000 Uani .
C26 C 0.67727(13) 0.13749(7) 0.30171(6) 0.0294 1.0000 Uani .
C27 C 0.48287(14) 0.17009(7) 0.41960(6) 0.0283 1.0000 Uani .
C28 C 0.56884(15) 0.21883(8) 0.58281(6) 0.0333 1.0000 Uani .
C29 C 0.69164(19) 0.33326(9) 0.61741(9) 0.0477 1.0000 Uani .
C30 C 0.6263(2) 0.15049(12) 0.66306(11) 0.0591 1.0000 Uani .
C31 C 0.33706(15) 0.20841(8) 0.54649(7) 0.0338 1.0000 Uani .
C32 C 0.2620(3) 0.30256(14) 0.57691(13) 0.0682 1.0000 Uani .
C33 C 0.2044(2) 0.10834(16) 0.56798(14) 0.0754 1.0000 Uani .
O211 O 0.16539(15) 0.21426(9) 0.37865(7) 0.0433 0.7657 Uani .
N221 N 0.3192(2) 0.20184(11) 0.44118(9) 0.0293 0.7657 Uani .
N231 N 0.6285(3) 0.17348(13) 0.49819(13) 0.0307 0.7657 Uani .
O212 O 0.1244(6) 0.1026(4) 0.3889(3) 0.0612 0.2343 Uani .
N222 N 0.2985(6) 0.1503(4) 0.4398(3) 0.0356 0.2343 Uani .
N232 N 0.6317(10) 0.2102(4) 0.4852(4) 0.0300 0.2343 Uani .
H31 H 1.0169 0.4299 0.2937 0.0417 1.0000 Uiso R
H41 H 0.7830 0.3674 0.1406 0.0391 1.0000 Uiso R
H61 H 0.3351 0.3714 0.2714 0.0443 1.0000 Uiso R
H91 H 0.1040 0.1609 -0.1848 0.0587 1.0000 Uiso R
H92 H 0.3306 0.1616 -0.1510 0.0587 1.0000 Uiso R
H93 H 0.1831 0.1114 -0.0919 0.0587 1.0000 Uiso R
H101 H 0.2228 0.3641 -0.1802 0.0594 1.0000 Uiso R
H102 H 0.3620 0.4325 -0.0840 0.0594 1.0000 Uiso R
H103 H 0.4429 0.3542 -0.1428 0.0594 1.0000 Uiso R
H121 H -0.1287 0.1454 -0.0645 0.0599 1.0000 Uiso R
H122 H -0.1331 0.2047 0.0336 0.0599 1.0000 Uiso R
H123 H 0.0377 0.1480 0.0300 0.0599 1.0000 Uiso R
H131 H -0.1339 0.3162 -0.1408 0.0483 1.0000 Uiso R
H132 H 0.0252 0.4205 -0.0889 0.0483 1.0000 Uiso R
H133 H -0.1448 0.3704 -0.0418 0.0483 1.0000 Uiso R
H231 H 0.1996 0.0336 0.1027 0.0314 1.0000 Uiso R
H241 H 0.1910 0.0971 0.2541 0.0445 1.0000 Uiso R
H261 H 0.7976 0.1621 0.3530 0.0349 1.0000 Uiso R
H291 H 0.6567 0.3775 0.5692 0.0579 1.0000 Uiso R
H292 H 0.6669 0.3591 0.6766 0.0579 1.0000 Uiso R
H293 H 0.8306 0.3343 0.6284 0.0579 1.0000 Uiso R
H301 H 0.5495 0.0786 0.6434 0.0696 1.0000 Uiso R
H302 H 0.6021 0.1778 0.7218 0.0696 1.0000 Uiso R
H303 H 0.7658 0.1531 0.6737 0.0696 1.0000 Uiso R
H321 H 0.1199 0.2881 0.5508 0.0793 1.0000 Uiso R
H322 H 0.2934 0.3136 0.6462 0.0793 1.0000 Uiso R
H323 H 0.3257 0.3649 0.5544 0.0793 1.0000 Uiso R
H331 H 0.0662 0.1075 0.5435 0.0843 1.0000 Uiso R
H332 H 0.2333 0.1060 0.6364 0.0843 1.0000 Uiso R
H333 H 0.2318 0.0480 0.5365 0.0843 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 C6 116.87(8) yes
O1 . N2 C7 126.56(7) yes
O1 . N2 C11 124.17(7) yes
C7 . N2 C11 109.10(7) yes
C7 . N3 C8 107.39(7) yes
C22 . N21 C26 117.73(9) yes
C1 2_766 C1 C2 177.11(13) yes
C1 . C2 N1 116.66(8) yes
C1 . C2 C3 119.92(8) yes
N1 . C2 C3 123.39(7) yes
C2 . C3 C4 118.53(8) yes
C2 . C3 H31 121.3 no
C4 . C3 H31 120.2 no
C3 . C4 C5 119.14(8) yes
C3 . C4 H41 121.4 no
C5 . C4 H41 119.4 no
C4 . C5 C6 117.83(8) yes
C4 . C5 C7 118.61(7) yes
C6 . C5 C7 123.56(8) yes
C5 . C6 N1 124.17(8) yes
C5 . C6 H61 118.1 no
N1 . C6 H61 117.8 no
C5 . C7 N2 122.22(7) yes
C5 . C7 N3 124.13(8) yes
N2 . C7 N3 113.64(7) yes
N3 . C8 C9 109.38(8) yes
N3 . C8 C10 104.77(8) yes
C9 . C8 C10 109.65(9) yes
N3 . C8 C11 105.25(7) yes
C9 . C8 C11 114.33(9) yes
C10 . C8 C11 112.88(9) yes
C8 . C9 H91 109.3 no
C8 . C9 H92 110.0 no
H91 . C9 H92 109.5 no
C8 . C9 H93 109.1 no
H91 . C9 H93 109.5 no
H92 . C9 H93 109.5 no
C8 . C10 H101 109.1 no
C8 . C10 H102 110.5 no
H101 . C10 H102 109.5 no
C8 . C10 H103 108.8 no
H101 . C10 H103 109.5 no
H102 . C10 H103 109.5 no
C8 . C11 N2 98.67(7) yes
C8 . C11 C12 113.96(9) yes
N2 . C11 C12 106.67(8) yes
C8 . C11 C13 116.41(8) yes
N2 . C11 C13 109.92(8) yes
C12 . C11 C13 110.15(9) yes
C11 . C12 H121 110.1 no
C11 . C12 H122 108.8 no
H121 . C12 H122 109.5 no
C11 . C12 H123 109.5 no
H121 . C12 H123 109.5 no
H122 . C12 H123 109.5 no
C11 . C13 H131 109.8 no
C11 . C13 H132 109.0 no
H131 . C13 H132 109.5 no
C11 . C13 H133 109.6 no
H131 . C13 H133 109.5 no
H132 . C13 H133 109.5 no
C21 2_655 C21 C22 178.15(13) yes
C21 . C22 N21 119.80(9) yes
C21 . C22 C23 116.59(8) yes
N21 . C22 C23 123.60(8) yes
C22 . C23 C24 117.71(8) yes
C22 . C23 H231 121.2 no
C24 . C23 H231 121.1 no
C23 . C24 C25 123.83(9) yes
C23 . C24 H241 118.0 no
C25 . C24 H241 118.1 no
C24 . C25 C26 117.99(8) yes
C24 . C25 C27 122.64(8) yes
C26 . C25 C27 119.32(8) yes
N21 . C26 C25 119.13(8) yes
N21 . C26 H261 120.8 no
C25 . C26 H261 120.1 no
C25 . C27 N221 123.81(9) yes
C25 . C27 N231 123.53(11) yes
N221 . C27 N231 112.67(11) yes
C25 . C27 N222 118.33(19) yes
N221 . C27 N222 27.1(2) yes
N231 . C27 N222 111.3(2) yes
C25 . C27 N232 122.9(3) yes
N221 . C27 N232 108.4(3) yes
N231 . C27 N232 23.3(2) yes
N222 . C27 N232 118.7(3) yes
C29 . C28 C30 108.64(9) yes
C29 . C28 C31 113.36(9) yes
C30 . C28 C31 113.94(9) yes
C29 . C28 N231 109.90(11) yes
C30 . C28 N231 104.65(10) yes
C31 . C28 N231 105.91(10) yes
C29 . C28 N232 94.7(2) yes
C30 . C28 N232 122.4(2) yes
C31 . C28 N232 102.4(2) yes
N231 . C28 N232 19.52(16) yes
C28 . C29 H291 110.1 no
C28 . C29 H292 109.9 no
H291 . C29 H292 109.5 no
C28 . C29 H293 108.3 no
H291 . C29 H293 109.5 no
H292 . C29 H293 109.5 no
C28 . C30 H301 110.1 no
C28 . C30 H302 110.0 no
H301 . C30 H302 109.5 no
C28 . C30 H303 108.3 no
H301 . C30 H303 109.5 no
H302 . C30 H303 109.5 no
C28 . C31 C32 116.73(10) yes
C28 . C31 C33 114.89(10) yes
C32 . C31 C33 107.97(12) yes
C28 . C31 N221 98.52(8) yes
C32 . C31 N221 108.29(11) yes
C33 . C31 N221 109.81(11) yes
C28 . C31 N222 98.86(16) yes
C32 . C31 N222 127.4(2) yes
C33 . C31 N222 88.1(2) yes
N221 . C31 N222 24.30(18) yes
C31 . C32 H321 109.9 no
C31 . C32 H322 108.1 no
H321 . C32 H322 109.5 no
C31 . C32 H323 110.4 no
H321 . C32 H323 109.5 no
H322 . C32 H323 109.5 no
C31 . C33 H331 110.0 no
C31 . C33 H332 110.2 no
H331 . C33 H332 109.5 no
C31 . C33 H333 108.2 no
H331 . C33 H333 109.5 no
H332 . C33 H333 109.5 no
N221 . O211 O212 73.78(19) yes
N221 . O211 N222 24.26(14) yes
O212 . O211 N222 49.7(2) yes
C31 . N221 C27 110.35(10) yes
C31 . N221 O211 123.64(11) yes
C27 . N221 O211 125.72(11) yes
C31 . N221 O212 106.19(17) yes
C27 . N221 O212 104.46(18) yes
O211 . N221 O212 57.60(18) yes
C28 . N231 C27 107.06(13) yes
N221 . O212 O211 48.63(16) yes
N221 . O212 N222 21.2(3) yes
O211 . O212 N222 69.7(4) yes
O211 . N222 C31 101.7(3) yes
O211 . N222 C27 109.3(3) yes
C31 . N222 C27 105.8(2) yes
O211 . N222 O212 60.7(3) yes
C31 . N222 O212 122.0(3) yes
C27 . N222 O212 132.1(4) yes
C28 . N232 C27 108.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 N2 . 1.2690(10) yes
N1 C2 . 1.3537(12) yes
N1 C6 . 1.3288(11) yes
N2 C7 . 1.3892(11) yes
N2 C11 . 1.4836(11) yes
N3 C7 . 1.2912(11) yes
N3 C8 . 1.4889(11) yes
N21 C22 . 1.4047(13) yes
N21 C26 . 1.3961(12) yes
C1 C1 2_766 1.1784(18) yes
C1 C2 . 1.4459(11) yes
C2 C3 . 1.3919(12) yes
C3 C4 . 1.3799(11) yes
C3 H31 . 0.950 no
C4 C5 . 1.3968(12) yes
C4 H41 . 0.950 no
C5 C6 . 1.3950(11) yes
C5 C7 . 1.4717(11) yes
C6 H61 . 0.950 no
C8 C9 . 1.5266(14) yes
C8 C10 . 1.5348(16) yes
C8 C11 . 1.5501(14) yes
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 H103 . 0.950 no
C11 C12 . 1.5224(15) yes
C11 C13 . 1.5278(14) yes
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C12 H123 . 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C21 C21 2_655 1.1910(18) yes
C21 C22 . 1.4478(12) yes
C22 C23 . 1.3296(13) yes
C23 C24 . 1.3284(12) yes
C23 H231 . 0.950 no
C24 C25 . 1.3994(12) yes
C24 H241 . 0.950 no
C25 C26 . 1.3882(12) yes
C25 C27 . 1.4744(12) yes
C26 H261 . 0.950 no
C27 N221 . 1.3968(15) yes
C27 N231 . 1.3152(19) yes
C27 N222 . 1.369(4) yes
C27 N232 . 1.207(6) yes
C28 C29 . 1.5176(15) yes
C28 C30 . 1.5318(16) yes
C28 C31 . 1.5618(14) yes
C28 N231 . 1.487(2) yes
C28 N232 . 1.558(6) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C29 H293 . 0.950 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C31 C32 . 1.5068(16) yes
C31 C33 . 1.5182(18) yes
C31 N221 . 1.4672(15) yes
C31 N222 . 1.575(4) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C32 H323 . 0.950 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C33 H333 . 0.950 no
O211 N221 . 1.2775(15) yes
O211 O212 . 1.437(5) yes
O211 N222 . 1.546(6) yes
N221 O212 . 1.635(5) yes
O212 N222 . 1.257(6) yes
