#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:16:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004258.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_7004258
loop_
_publ_author_name
'Karotsis, Georgios'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Collins, Anna'
'Parsons, Simon'
'Nguyen, Tuyen D.'
'Evangelisti, Marco'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building
 blocks for extended networks
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4917
_journal_page_last               4925
_journal_paper_doi               10.1039/b804897e
_journal_year                    2008
_chemical_compound_source        'G Karotsis, GK480'
_chemical_formula_moiety         'C32 H44 Br4 Mn4 N8 O6, 2(C H4 O)'
_chemical_formula_sum            'C34 H52 Br4 Mn4 N8 O8'
_chemical_formula_weight         1240.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-11-16
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                103.468(2)
_cell_angle_beta                 90.430(2)
_cell_angle_gamma                111.896(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1916(3)
_cell_length_b                   9.4296(3)
_cell_length_c                   14.1811(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1103.01(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_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  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24353
_diffrn_reflns_theta_full        28.155
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         2.401
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeOH solution.
;
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001854
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0800
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5134
_reflns_number_total             6465
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b804897e.txt
_cod_data_source_block           EB7167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7004258
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.09806(4) 0.63922(4) 0.48566(2) 0.0184 1.0000 Uani . . . . . . .
Mn2 Mn 0.14424(4) 0.75018(4) 0.28660(3) 0.0212 1.0000 Uani . . . . . . .
Br3 Br 0.19487(3) 1.05242(3) 0.367970(19) 0.0265 1.0000 Uani . . . . . . .
Br4 Br 0.38934(3) 0.80409(3) 0.184787(18) 0.0293 1.0000 Uani . . . . . . .
C5 C -0.1190(3) 0.5666(3) 0.11179(17) 0.0242 1.0000 Uani . . . . . . .
C6 C -0.2408(3) 0.5332(3) 0.04109(19) 0.0316 1.0000 Uani . . . . . . .
C7 C -0.2971(3) 0.6488(3) 0.0370(2) 0.0367 1.0000 Uani . . . . . . .
C8 C -0.2319(3) 0.7946(3) 0.1028(2) 0.0328 1.0000 Uani . . . . . . .
C9 C -0.1095(3) 0.8199(3) 0.16946(19) 0.0281 1.0000 Uani . . . . . . .
N10 N -0.0528(2) 0.7102(2) 0.17547(14) 0.0235 1.0000 Uani . . . . . . .
C11 C -0.0544(3) 0.4474(3) 0.12265(17) 0.0237 1.0000 Uani . . . . . . .
N12 N 0.0565(3) 0.4939(2) 0.19789(15) 0.0254 1.0000 Uani . . . . . . .
C13 C 0.1177(3) 0.3918(3) 0.2128(2) 0.0304 1.0000 Uani . . . . . . .
C14 C 0.0719(4) 0.2400(3) 0.1539(2) 0.0344 1.0000 Uani . . . . . . .
C15 C -0.0421(4) 0.1927(3) 0.0766(2) 0.0350 1.0000 Uani . . . . . . .
C16 C -0.1072(3) 0.2959(3) 0.06040(19) 0.0304 1.0000 Uani . . . . . . .
N17 N 0.2949(2) 0.6686(2) 0.57574(14) 0.0215 1.0000 Uani . . . . . . .
C18 C 0.4043(3) 0.6347(3) 0.50415(18) 0.0248 1.0000 Uani . . . . . . .
C19 C 0.4109(3) 0.7203(3) 0.42484(18) 0.0258 1.0000 Uani . . . . . . .
O20 O 0.25779(19) 0.7112(2) 0.40177(12) 0.0235 1.0000 Uani . . . . . . .
C21 C 0.2742(3) 0.5714(3) 0.64825(18) 0.0257 1.0000 Uani . . . . . . .
C22 C 0.1925(3) 0.3923(3) 0.61230(18) 0.0244 1.0000 Uani . . . . . . .
O23 O 0.02733(19) 0.33605(19) 0.60842(12) 0.0222 1.0000 Uani . . . . . . .
C24 C 0.3649(3) 0.8402(3) 0.63170(18) 0.0260 1.0000 Uani . . . . . . .
C25 C 0.2356(3) 0.8994(3) 0.65660(18) 0.0274 1.0000 Uani . . . . . . .
N26 N 0.1397(2) 0.8670(2) 0.56466(15) 0.0247 1.0000 Uani . . . . . . .
O27 O 0.05234(19) 0.42935(18) 0.43570(11) 0.0207 1.0000 Uani . . . . . . .
C28 C 0.4824(5) 1.1600(5) 0.0940(3) 0.0731 1.0000 Uani . . . . . . .
O29 O 0.3272(3) 1.0695(4) 0.0954(2) 0.0694 1.0000 Uani . . . . . . .
H61 H -0.2817 0.4367 -0.0025 0.0354 1.0000 Uiso R . . . . . .
H71 H -0.3796 0.6281 -0.0092 0.0420 1.0000 Uiso R . . . . . .
H81 H -0.2716 0.8710 0.1029 0.0407 1.0000 Uiso R . . . . . .
H91 H -0.0617 0.9205 0.2130 0.0333 1.0000 Uiso R . . . . . .
H131 H 0.1940 0.4257 0.2654 0.0376 1.0000 Uiso R . . . . . .
H141 H 0.1161 0.1740 0.1671 0.0429 1.0000 Uiso R . . . . . .
H151 H -0.0738 0.0941 0.0359 0.0389 1.0000 Uiso R . . . . . .
H161 H -0.1815 0.2663 0.0109 0.0340 1.0000 Uiso R . . . . . .
H181 H 0.5076 0.6656 0.5362 0.0300 1.0000 Uiso R . . . . . .
H182 H 0.3642 0.5227 0.4751 0.0292 1.0000 Uiso R . . . . . .
H192 H 0.4839 0.8291 0.4477 0.0314 1.0000 Uiso R . . . . . .
H191 H 0.4466 0.6670 0.3653 0.0313 1.0000 Uiso R . . . . . .
H211 H 0.2163 0.6097 0.7000 0.0300 1.0000 Uiso R . . . . . .
H212 H 0.3811 0.5947 0.6772 0.0303 1.0000 Uiso R . . . . . .
H222 H 0.2279 0.3459 0.6576 0.0293 1.0000 Uiso R . . . . . .
H221 H 0.2219 0.3577 0.5501 0.0297 1.0000 Uiso R . . . . . .
H241 H 0.4264 0.8547 0.6915 0.0289 1.0000 Uiso R . . . . . .
H242 H 0.4321 0.9018 0.5919 0.0279 1.0000 Uiso R . . . . . .
H251 H 0.2805 1.0111 0.6914 0.0311 1.0000 Uiso R . . . . . .
H252 H 0.1676 0.8412 0.6992 0.0314 1.0000 Uiso R . . . . . .
H262 H 0.0524 0.8774 0.5769 0.0368 1.0000 Uiso R . . . . . .
H261 H 0.1903 0.9335 0.5321 0.0359 1.0000 Uiso R . . . . . .
H291 H 0.3600 1.0601 0.1496 0.1190 1.0000 Uiso R . . . . . .
H283 H 0.5467 1.1025 0.1066 0.1058 1.0000 Uiso R . . . . . .
H282 H 0.4943 1.1864 0.0330 0.1055 1.0000 Uiso R . . . . . .
H281 H 0.5021 1.2563 0.1493 0.1066 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'
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'
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'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mn1 2_566 Mn1 . O23 2_566 100.30(5) yes
Mn1 2_566 Mn1 . O27 2_566 42.13(5) yes
O23 2_566 Mn1 . O27 2_566 97.98(7) yes
Mn1 2_566 Mn1 . Mn2 . 128.600(19) yes
O23 2_566 Mn1 . Mn2 . 42.88(5) yes
O27 2_566 Mn1 . Mn2 . 140.86(5) yes
Mn1 2_566 Mn1 . N17 . 97.56(6) yes
O23 2_566 Mn1 . N17 . 161.50(7) yes
O27 2_566 Mn1 . N17 . 98.47(7) yes
Mn2 . Mn1 . N17 . 120.21(6) yes
Mn1 2_566 Mn1 . O20 . 137.63(5) yes
O23 2_566 Mn1 . O20 . 82.03(7) yes
O27 2_566 Mn1 . O20 . 179.76(7) yes
Mn2 . Mn1 . O20 . 39.15(5) yes
N17 . Mn1 . O20 . 81.56(7) yes
Mn1 2_566 Mn1 . N26 . 129.62(6) yes
O23 2_566 Mn1 . N26 . 88.89(8) yes
O27 2_566 Mn1 . N26 . 87.69(8) yes
Mn2 . Mn1 . N26 . 90.85(6) yes
N17 . Mn1 . N26 . 83.38(8) yes
Mn1 2_566 Mn1 . O27 . 41.72(5) yes
O23 2_566 Mn1 . O27 . 97.31(7) yes
O27 2_566 Mn1 . O27 . 83.85(7) yes
Mn2 . Mn1 . O27 . 98.93(5) yes
N17 . Mn1 . O27 . 92.81(7) yes
O20 . Mn1 . N26 . 92.55(8) yes
O20 . Mn1 . O27 . 95.91(7) yes
N26 . Mn1 . O27 . 170.12(8) yes
O23 2_566 Mn2 . Mn1 . 34.58(4) yes
O23 2_566 Mn2 . Br3 . 92.66(4) yes
Mn1 . Mn2 . Br3 . 95.943(13) yes
O23 2_566 Mn2 . Br4 . 162.41(4) yes
Mn1 . Mn2 . Br4 . 129.127(16) yes
Br3 . Mn2 . Br4 . 96.881(14) yes
O23 2_566 Mn2 . N10 . 91.37(7) yes
Mn1 . Mn2 . N10 . 125.05(5) yes
Br3 . Mn2 . N10 . 95.49(5) yes
Br4 . Mn2 . N10 . 102.34(5) yes
O23 2_566 Mn2 . N12 . 86.72(7) yes
Mn1 . Mn2 . N12 . 90.64(5) yes
Br3 . Mn2 . N12 . 167.47(6) yes
Br4 . Mn2 . N12 . 87.10(5) yes
N10 . Mn2 . N12 . 72.03(7) yes
O23 2_566 Mn2 . O20 . 69.77(6) yes
Mn1 . Mn2 . O20 . 35.18(5) yes
Br3 . Mn2 . O20 . 97.38(5) yes
Br4 . Mn2 . O20 . 94.30(5) yes
N10 . Mn2 . O20 . 157.55(7) yes
N12 . Mn2 . O20 . 94.15(7) yes
C6 . C5 . N10 . 121.5(2) yes
C6 . C5 . C11 . 122.4(2) yes
N10 . C5 . C11 . 116.1(2) yes
C5 . C6 . C7 . 119.1(2) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 120.7 no
C6 . C7 . C8 . 119.6(3) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 117.9(3) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 121.6 no
C8 . C9 . N10 . 123.8(2) yes
C8 . C9 . H91 . 118.3 no
N10 . C9 . H91 . 117.8 no
Mn2 . N10 . C5 . 118.18(16) yes
Mn2 . N10 . C9 . 123.83(16) yes
C5 . N10 . C9 . 118.0(2) yes
C5 . C11 . N12 . 115.6(2) yes
C5 . C11 . C16 . 122.6(2) yes
N12 . C11 . C16 . 121.7(2) yes
Mn2 . N12 . C11 . 117.86(16) yes
Mn2 . N12 . C13 . 123.23(18) yes
C11 . N12 . C13 . 118.7(2) yes
N12 . C13 . C14 . 122.8(3) yes
N12 . C13 . H131 . 117.7 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 118.3(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 121.8 no
C14 . C15 . C16 . 119.8(2) yes
C14 . C15 . H151 . 120.5 no
C16 . C15 . H151 . 119.7 no
C11 . C16 . C15 . 118.7(3) yes
C11 . C16 . H161 . 120.8 no
C15 . C16 . H161 . 120.5 no
Mn1 . N17 . C18 . 103.04(13) yes
Mn1 . N17 . C21 . 119.44(15) yes
C18 . N17 . C21 . 110.07(19) yes
Mn1 . N17 . C24 . 106.85(14) yes
C18 . N17 . C24 . 109.78(18) yes
C21 . N17 . C24 . 107.40(18) yes
N17 . C18 . C19 . 109.64(19) yes
N17 . C18 . H181 . 110.8 no
C19 . C18 . H181 . 110.6 no
N17 . C18 . H182 . 108.5 no
C19 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 108.1 no
C18 . C19 . O20 . 108.13(19) yes
C18 . C19 . H192 . 109.6 no
O20 . C19 . H192 . 111.0 no
C18 . C19 . H191 . 109.4 no
O20 . C19 . H191 . 109.0 no
H192 . C19 . H191 . 109.7 no
Mn2 . O20 . C19 . 135.26(14) yes
Mn2 . O20 . Mn1 . 105.66(7) yes
C19 . O20 . Mn1 . 119.01(14) yes
N17 . C21 . C22 . 118.53(19) yes
N17 . C21 . H211 . 107.5 no
C22 . C21 . H211 . 108.8 no
N17 . C21 . H212 . 106.3 no
C22 . C21 . H212 . 107.1 no
H211 . C21 . H212 . 108.3 no
C21 . C22 . O23 . 113.9(2) yes
C21 . C22 . H222 . 107.9 no
O23 . C22 . H222 . 107.0 no
C21 . C22 . H221 . 109.8 no
O23 . C22 . H221 . 109.5 no
H222 . C22 . H221 . 108.6 no
Mn2 2_566 O23 . C22 . 133.42(14) yes
Mn2 2_566 O23 . Mn1 2_566 102.54(7) yes
C22 . O23 . Mn1 2_566 122.94(14) yes
N17 . C24 . C25 . 109.85(19) yes
N17 . C24 . H241 . 111.3 no
C25 . C24 . H241 . 108.8 no
N17 . C24 . H242 . 109.3 no
C25 . C24 . H242 . 108.6 no
H241 . C24 . H242 . 108.9 no
C24 . C25 . N26 . 107.10(19) yes
C24 . C25 . H251 . 110.1 no
N26 . C25 . H251 . 113.5 no
C24 . C25 . H252 . 110.3 no
N26 . C25 . H252 . 108.0 no
H251 . C25 . H252 . 107.9 no
C25 . N26 . Mn1 . 108.41(15) yes
C25 . N26 . H262 . 109.8 no
Mn1 . N26 . H262 . 110.5 no
C25 . N26 . H261 . 109.3 no
Mn1 . N26 . H261 . 110.0 no
H262 . N26 . H261 . 108.9 no
Mn1 . O27 . Mn1 2_566 96.15(7) yes
O29 . C28 . H283 . 109.1 no
O29 . C28 . H282 . 108.0 no
H283 . C28 . H282 . 113.7 no
O29 . C28 . H281 . 103.3 no
H283 . C28 . H281 . 110.9 no
H282 . C28 . H281 . 111.3 no
C28 . O29 . H291 . 83.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . Mn1 2_566 2.6995(7) yes
Mn1 . O23 2_566 1.8667(16) yes
Mn1 . O27 2_566 1.8070(16) yes
Mn1 . Mn2 . 3.2103(5) yes
Mn1 . N17 . 2.100(2) yes
Mn1 . O20 . 1.9211(17) yes
Mn1 . N26 . 2.068(2) yes
Mn1 . O27 . 1.8212(16) yes
Mn2 . O23 2_566 2.2377(16) yes
Mn2 . Br3 . 2.6723(4) yes
Mn2 . Br4 . 2.6372(4) yes
Mn2 . N10 . 2.254(2) yes
Mn2 . N12 . 2.278(2) yes
Mn2 . O20 . 2.1052(16) yes
C5 . C6 . 1.390(4) yes
C5 . N10 . 1.352(3) yes
C5 . C11 . 1.489(3) yes
C6 . C7 . 1.382(4) yes
C6 . H61 . 0.911 no
C7 . C8 . 1.378(4) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.376(4) yes
C8 . H81 . 0.922 no
C9 . N10 . 1.338(3) yes
C9 . H91 . 0.942 no
C11 . N12 . 1.343(3) yes
C11 . C16 . 1.394(3) yes
N12 . C13 . 1.336(3) yes
C13 . C14 . 1.383(4) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.380(4) yes
C14 . H141 . 0.910 no
C15 . C16 . 1.377(4) yes
C15 . H151 . 0.910 no
C16 . H161 . 0.893 no
N17 . C18 . 1.499(3) yes
N17 . C21 . 1.498(3) yes
N17 . C24 . 1.510(3) yes
C18 . C19 . 1.519(3) yes
C18 . H181 . 0.959 no
C18 . H182 . 0.962 no
C19 . O20 . 1.409(3) yes
C19 . H192 . 0.967 no
C19 . H191 . 1.001 no
C21 . C22 . 1.524(3) yes
C21 . H211 . 0.989 no
C21 . H212 . 0.987 no
C22 . O23 . 1.405(3) yes
C22 . H222 . 0.971 no
C22 . H221 . 0.944 no
C24 . C25 . 1.503(3) yes
C24 . H241 . 0.968 no
C24 . H242 . 0.962 no
C25 . N26 . 1.472(3) yes
C25 . H251 . 0.977 no
C25 . H252 . 0.980 no
N26 . H262 . 0.859 no
N26 . H261 . 0.862 no
C28 . O29 . 1.366(5) yes
C28 . H283 . 0.979 no
C28 . H282 . 0.950 no
C28 . H281 . 1.008 no
O29 . H291 . 0.859 no
