#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012794.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_7012794
loop_
_publ_author_name
'Sugiyarto, Kristian H.'
'McHale, Wendy-Anne'
'Craig, Donald C.'
'Rae, A. David'
'Scudder, Marcia L.'
'Goodwin, Harold A.'
_publ_section_title
;
 Spin transition centres linked by the nitroprusside ion. The
 cooperative transition in bis(2,6-bis(pyrazol-3-yl)pyridine)iron(ii)
 nitroprusside
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2443
_journal_paper_doi               10.1039/B301218B
_journal_year                    2003
_chemical_formula_moiety         'C22 H18 Fe N10 2+,C5 Fe N6 O 2-'
_chemical_formula_sum            'C27 H18 Fe2 N16 O'
_chemical_formula_weight         694.2
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8716(2)
_cell_length_b                   18.8716(2)
_cell_length_c                   16.6791(3)
_cell_measurement_temperature    100
_cell_volume                     5940.05(14)
_computing_cell_refinement       'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61201
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         5694
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                5694
_reflns_number_total             7104
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b301218b.txt
_cod_data_source_block           C22H18FeN10,C5FeN6O_DHG73_LT
_cod_database_code               7012794
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 1/2+x,y,-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe Fe1 0.25000 0.50000 0.22566(4) 1.0 0.0189(2) . Uani d ?
N N1 0.3228(1) 0.4874(1) 0.1417(1) 1.0 0.022(1) . Uani d ?
N N2 0.3565(1) 0.5283(1) 0.0876(1) 1.0 0.026(1) . Uani d ?
N N3 0.2605(0) 0.3981(1) 0.2257(1) 1.0 0.022(1) . Uani d ?
N N4 0.1832(1) 0.4730(1) 0.3108(1) 1.0 0.021(1) . Uani d ?
N N5 0.1468(1) 0.5068(1) 0.3687(1) 1.0 0.025(1) . Uani d ?
C C1 0.3969(1) 0.4878(1) 0.0381(2) 1.0 0.031(1) . Uani d ?
C C2 0.3894(1) 0.4182(1) 0.0603(2) 1.0 0.030(1) . Uani d ?
C C3 0.3424(1) 0.4200(1) 0.1256(2) 1.0 0.025(1) . Uani d ?
C C4 0.3074(1) 0.3673(1) 0.1755(1) 1.0 0.025(1) . Uani d ?
C C5 0.3163(1) 0.2938(1) 0.1741(2) 1.0 0.032(1) . Uani d ?
C C6 0.2755(1) 0.2532(1) 0.2258(1) 1.0 0.037(1) . Uani d ?
C C7 0.1183(1) 0.4596(1) 0.4211(1) 1.0 0.030(1) . Uani d ?
C C8 0.1367(2) 0.3926(1) 0.3968(2) 1.0 0.031(1) . Uani d ?
C C9 0.1774(1) 0.4030(1) 0.3273(2) 1.0 0.025(1) . Uani d ?
C C10 0.2210(1) 0.3584(1) 0.2759(1) 1.0 0.026(1) . Uani d ?
C C11 0.2273(1) 0.2847(1) 0.2775(2) 1.0 0.034(1) . Uani d ?
Fe Fe1' 0.75000 0.50000 0.25987(4) 1.0 0.0209(1) . Uani d ?
N N1' 0.7661(1) 0.5716(1) 0.1763(1) 1.0 0.024(1) . Uani d ?
N N2' 0.7253(1) 0.6076(1) 0.1241(1) 1.0 0.028(1) . Uani d ?
N N3' 0.8523(1) 0.5026(1) 0.2556(1) 1.0 0.026(1) . Uani d ?
N N4' 0.7738(1) 0.4316(1) 0.3455(1) 1.0 0.025(1) . Uani d ?
N N5' 0.7400(1) 0.3963(1) 0.4043(1) 1.0 0.030(1) . Uani d ?
C C1' 0.7662(1) 0.6451(1) 0.0721(2) 1.0 0.034(1) . Uani d ?
C C2' 0.8360(1) 0.6333(2) 0.0909(2) 1.0 0.035(1) . Uani d ?
C C3' 0.8339(1) 0.5869(1) 0.1567(1) 1.0 0.028(1) . Uani d ?
C C4' 0.8850(1) 0.5468(1) 0.2038(1) 1.0 0.031(1) . Uani d ?
C C5' 0.9589(1) 0.5500(2) 0.1993(2) 1.0 0.043(1) . Uani d ?
C C6' 0.9979(1) 0.5064(1) 0.2496(1) 1.0 0.050(1) . Uani d ?
C C7' 0.7874(1) 0.3648(1) 0.4542(2) 1.0 0.036(1) . Uani d ?
C C8' 0.8545(1) 0.3800(2) 0.4273(2) 1.0 0.038(1) . Uani d ?
C C9' 0.8439(1) 0.4221(1) 0.3589(1) 1.0 0.030(1) . Uani d ?
C C10' 0.8905(1) 0.4603(1) 0.3045(1) 1.0 0.032(1) . Uani d ?
C C11' 0.9645(1) 0.4609(2) 0.3029(2) 1.0 0.044(1) . Uani d ?
Fe Fe2 0.50976(2) 0.25871(2) 0.37135(3) 1.0 0.0212(2) . Uani d ?
N N1Np 0.5283(1) 0.2618(1) 0.2749(2) 1.0 0.027(1) . Uani d ?
O O1Np 0.5438(9) 0.2515(4) 0.2080(3) 0.371(14) 0.036(1) . Uani d ?
C C2Np 0.4937(2) 0.2519(1) 0.4864(2) 1.0 0.024(1) . Uani d ?
N N2Np 0.4828(2) 0.2465(1) 0.5538(2) 1.0 0.031(1) . Uani d ?
C C3Np 0.4226(1) 0.3123(1) 0.3692(2) 1.0 0.028(1) . Uani d ?
N N3Np 0.3723(2) 0.3465(2) 0.3692(2) 1.0 0.038(1) . Uani d ?
C C4Np 0.5592(2) 0.3460(2) 0.3951(2) 1.0 0.027(1) . Uani d ?
N N4Np 0.5907(2) 0.3969(1) 0.4074(2) 1.0 0.037(1) . Uani d ?
C C5Np 0.5962(2) 0.2075(2) 0.3940(2) 1.0 0.026(1) . Uani d ?
N N5Np 0.6479(1) 0.1771(2) 0.4061(2) 1.0 0.035(1) . Uani d ?
C C6Np 0.4555(2) 0.1718(2) 0.3673(2) 1.0 0.027(1) . Uani d ?
N N6Np 0.4214(2) 0.1214(1) 0.3673(2) 1.0 0.036(1) . Uani d ?
O O1Np1 0.5532(4) 0.2666(10) 0.2109(2) 0.361(14) 0.036(1) . Uani d ?
O O1Np2 0.5385(10) 0.2763(4) 0.2077(3) 0.236(14) 0.036(1) . Uani d ?
O O1Np3 0.5291(4) 0.2612(10) 0.2047(2) 0.032(14) 0.036(1) . Uani d ?
H HN2 0.3525 0.5810 0.0844 1.0 0.028 . Uani c ?
H HC1 0.4270 0.5058 -0.0069 1.0 0.038 . Uani c ?
H HC2 0.4122 0.3757 0.0355 1.0 0.036 . Uani c ?
H HC5 0.3511 0.2711 0.1369 1.0 0.037 . Uani c ?
H HC6 0.2810 0.2005 0.2258 1.0 0.045 . Uani c ?
H HN5 0.1415 0.5594 0.3726 1.0 0.026 . Uani c ?
H HC7 0.0891 0.4717 0.4692 1.0 0.036 . Uani c ?
H HC8 0.1239 0.3466 0.4228 1.0 0.038 . Uani c ?
H HC11 0.1979 0.2554 0.3148 1.0 0.040 . Uani c ?
H HN2' 0.6723 0.6069 0.1236 1.0 0.030 . Uani c ?
H HC1' 0.7484 0.6760 0.0278 1.0 0.040 . Uani c ?
H HC2' 0.8788 0.6533 0.0638 1.0 0.043 . Uani c ?
H HC5' 0.9829 0.5828 0.1609 1.0 0.050 . Uani c ?
H HC6' 1.0508 0.5078 0.2474 1.0 0.064 . Uani c ?
H HN5' 0.6874 0.3936 0.4103 1.0 0.032 . Uani c ?
H HC7' 0.7755 0.3356 0.5023 1.0 0.043 . Uani c ?
H HC8' 0.9006 0.3645 0.4511 1.0 0.046 . Uani c ?
H HC11' 0.9926 0.4295 0.3392 1.0 .0.053 . Uani c ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 89.7(1) . . 2_565 yes
N1 Fe1 N3 79.0(1) . . . yes
N1 Fe1 N3 101.0(1) . . 2_565 yes
N1 Fe1 N4 157.9(1) . . . yes
N1 Fe1 N4 95.6(1) . . 2_565 yes
N3 Fe1 N3 179.9(1) . . 2_565 yes
N3 Fe1 N4 78.9(1) . . . yes
N3 Fe1 N4 101.1(1) . . 2_565 yes
N4 Fe1 N4 87.5(1) . . 2_565 yes
Fe1 N1 N2 137.3(1) . . . yes
Fe1 N1 C3 116.3(1) . . . yes
N2 N1 C3 106.1(1) . . . yes
N1 N2 C1 110.6(1) . . . yes
Fe1 N3 C4 119.8(1) . . . yes
Fe1 N3 C10 119.8(1) . . . yes
C4 N3 C10 120.5(2) . . . yes
Fe1 N4 N5 136.2(1) . . . yes
Fe1 N4 C9 116.8(1) . . . yes
N5 N4 C9 106.1(1) . . . yes
N4 N5 C7 110.6(1) . . . yes
N2 C1 C2 108.4(2) . . . yes
C1 C2 C3 104.6(2) . . . yes
N1 C3 C2 110.4(2) . . . yes
N1 C3 C4 113.9(2) . . . yes
C2 C3 C4 135.5(2) . . . yes
N3 C4 C3 110.9(2) . . . yes
N3 C4 C5 121.2(2) . . . yes
C3 C4 C5 127.9(2) . . . yes
C4 C5 C6 118.1(2) . . . yes
C5 C6 C11 120.9(2) . . . yes
N5 C7 C8 108.4(2) . . . yes
C7 C8 C9 104.6(2) . . . yes
N4 C9 C8 110.4(2) . . . yes
N4 C9 C10 113.6(2) . . . yes
C8 C9 C10 135.5(2) . . . yes
N3 C10 C9 110.8(2) . . . yes
N3 C10 C11 121.2(2) . . . yes
C9 C10 C11 127.9(2) . . . yes
C6 C11 C10 118.1(2) . . . yes
N1' Fe1' N1' 89.7(1) . . 2_665 yes
N1' Fe1' N3' 78.6(1) . . . yes
N1' Fe1' N3' 98.4(1) . . 2_665 yes
N1' Fe1' N4' 157.9(1) . . . yes
N1' Fe1' N4' 95.7(1) . . 2_665 yes
N3' Fe1' N3' 175.8(0) . . 2_665 yes
N3' Fe1' N4' 79.4(1) . . . yes
N3' Fe1' N4' 103.7(1) . . 2_665 yes
N4' Fe1' N4' 87.4(1) . . 2_665 yes
Fe1' N1' N2' 135.9(1) . . . yes
Fe1' N1' C3' 117.6(1) . . . yes
N2' N1' C3' 106.1(1) . . . yes
N1' N2' C1' 110.6(1) . . . yes
Fe1' N3' C4' 119.8(1) . . . yes
Fe1' N3' C10' 119.8(1) . . . yes
C4' N3' C10' 120.5(2) . . . yes
Fe1' N4' N5' 137.9(1) . . . yes
Fe1' N4' C9' 115.3(1) . . . yes
N5' N4' C9' 106.1(1) . . . yes
N4' N5' C7' 110.6(1) . . . yes
N2' C1' C2' 108.4(2) . . . yes
C1' C2' C3' 104.6(2) . . . yes
N1' C3' C2' 110.4(2) . . . yes
N1' C3' C4' 112.7(2) . . . yes
C2' C3' C4' 136.6(2) . . . yes
N3' C4' C3' 111.3(2) . . . yes
N3' C4' C5' 121.2(2) . . . yes
C3' C4' C5' 127.6(2) . . . yes
C4' C5' C6' 118.1(2) . . . yes
C5' C6' C11' 120.9(2) . . . yes
N5' C7' C8' 108.4(2) . . . yes
C7' C8' C9' 104.6(2) . . . yes
N4' C9' C8' 110.4(2) . . . yes
N4' C9' C10' 115.0(2) . . . yes
C8' C9' C10' 134.4(2) . . . yes
N3' C10' C9' 110.2(2) . . . yes
N3' C10' C11' 121.2(2) . . . yes
C9' C10' C11' 128.4(2) . . . yes
C6' C11' C10' 118.1(2) . . . yes
N1Np Fe2 C2Np 176.3(1) . . . yes
N1Np Fe2 C3Np 98.3(1) . . . yes
N1Np Fe2 C4Np 93.9(1) . . . yes
N1Np Fe2 C5Np 91.7(1) . . . yes
N1Np Fe2 C6Np 96.2(1) . . . yes
C2Np Fe2 C3Np 85.4(1) . . . yes
C2Np Fe2 C4Np 85.9(1) . . . yes
C2Np Fe2 C5Np 84.6(1) . . . yes
C2Np Fe2 C6Np 84.0(1) . . . yes
C3Np Fe2 C4Np 88.2(1) . . . yes
C3Np Fe2 C5Np 169.8(2) . . . yes
C3Np Fe2 C6Np 89.6(1) . . . yes
C4Np Fe2 C5Np 88.8(1) . . . yes
C4Np Fe2 C6Np 169.9(2) . . . yes
C5Np Fe2 C6Np 91.7(1) . . . yes
Fe2 N1Np O1Np 168.2(3) . . . yes
Fe2 N1Np O1Np1 168.2(3) . . . yes
Fe2 N1Np O1Np2 168.2(3) . . . yes
Fe2 N1Np O1Np3 168.2(3) . . . yes
Fe2 N1Np O1Np3 168.2(3) . . . yes
Fe2 C2Np N2Np 178.1(3) . . . yes
Fe2 C3Np N3Np 177.1(2) . . . yes
Fe2 C4Np N4Np 177.4(3) . . . yes
Fe2 C5Np N5Np 178.8(4) . . . yes
Fe2 C6Np N6Np 177.1(3) . . . yes
N1 N2 N5Np 122.2(1) . . 3_655 yes
C1 N2 N5Np 126.9(1) . . 3_655 yes
N4 N5 N3Np 122.6(1) . . 2_565 yes
C7 N5 N3Np 126.7(1) . . 2_565 yes
N1' N2' N6Np 125.6(1) . . 3_655 yes
C1' N2' N6Np 123.3(1) . . 3_655 yes
N4' N5' N4Np 119.0(1) . . . yes
C7' N5' N4Np 130.4(1) . . . yes
N2 N5Np C5Np 118.7(2) 3_645 . . yes
N5 N3Np C3Np 131.7(2) 2_565 . . yes
N2' N6Np C6Np 129.4(3) 3_645 . . yes
N5' N4Np C4Np 120.7 . . . yes
N1 N2 HN2 124.7 . . . no
C1 N2 HN2 124.7 . . . no
N4 N5 HN5 124.7 . . . no
C7 N5 HN5 124.7 . . . no
N2 C1 HC1 125.8 . . . no
C2 C1 HC1 125.8 . . . no
C1 C2 HC2 127.7 . . . no
C3 C2 HC2 127.7 . . . no
C4 C5 HC5 120.9 . . . no
C6 C5 HC5 120.9 . . . no
C5 C6 HC6 119.6 . . . no
C11 C6 HC6 119.6 . . . no
N5 C7 HC7 125.8 . . . no
C8 C7 HC7 125.8 . . . no
C7 C8 HC8 127.7 . . . no
C9 C8 HC8 127.7 . . . no
C6 C11 HC11 120.9 . . . no
C10 C11 HC11 120.9 . . . no
N1' N2' HN2' 124.7 . . . no
C1' N2' HN2' 124.7 . . . no
N4' N5' HN5' 124.7 . . . no
C7' N5' HN5' 124.7 . . . no
N2' C1' HC1' 125.8 . . . no
C2' C1' HC1' 125.8 . . . no
C1' C2' HC2' 127.7 . . . no
C3' C2' HC2' 127.7 . . . no
C4' C5' HC5' 120.9 . . . no
C6' C5' HC5' 120.9 . . . no
C5' C6' HC6' 119.6 . . . no
C11' C6' HC6' 119.6 . . . no
N5' C7' HC7' 125.8 . . . no
C8' C7' HC7' 125.8 . . . no
C7' C8' HC8' 127.7 . . . no
C9' C8' HC8' 127.7 . . . no
C6' C11' HC11' 120.9 . . . no
C10' C11' HC11' 120.9 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.976(2) . . yes
Fe1 N3 1.933(2) . . yes
Fe1 N4 1.967(2) . . yes
N1 N2 1.346(2) . . yes
N1 C3 1.353(2) . . yes
N2 C1 1.359(2) . . yes
N3 C4 1.350(2) . . yes
N3 C10 1.350(2) . . yes
N4 N5 1.346(2) . . yes
N4 C9 1.353(2) . . yes
N5 C7 1.359(2) . . yes
C1 C2 1.373(3) . . yes
C2 C3 1.405(3) . . yes
C3 C4 1.455(3) . . yes
C4 C5 1.396(2) . . yes
C5 C6 1.387(2) . . yes
C6 C11 1.387(2) . . yes
C7 C8 1.373(3) . . yes
C8 C9 1.405(3) . . yes
C9 C10 1.456(3) . . yes
C10 C11 1.396(2) . . yes
Fe1' N1' 1.965(2) . . yes
Fe1' N3' 1.933(2) . . yes
Fe1' N4' 1.976(2) . . yes
N1' N2' 1.346(2) . . yes
N1' C3' 1.353(2) . . yes
N2' C1' 1.359(2) . . yes
N3' C4' 1.350(2) . . yes
N3' C10' 1.350(2) . . yes
N4' N5' 1.346(2) . . yes
N4' C9' 1.353(2) . . yes
N5' C7' 1.359(2) . . yes
C1' C2' 1.373(3) . . yes
C2' C3' 1.405(3) . . yes
C3' C4' 1.456(3) . . yes
C4' C5' 1.396(2) . . yes
C5' C6' 1.387(2) . . yes
C6' C11' 1.387(2) . . yes
C7' C8' 1.373(3) . . yes
C8' C9' 1.405(3) . . yes
C9' C10' 1.455(3) . . yes
C10' C11' 1.396(2) . . yes
Fe2 N1Np 1.647(3) . . yes
Fe2 C2Np 1.948(3) . . yes
Fe2 C3Np 1.931(3) . . yes
Fe2 C4Np 1.934(3) . . yes
Fe2 C5Np 1.933(3) . . yes
Fe2 C6Np 1.935(3) . . yes
N1Np O1Np 1.170(4) . . yes
N1Np O1Np1 1.170(4) . . yes
N1Np O1Np2 1.170(4) . . yes
N1Np O1Np3 1.170(4) . . yes
C2Np N2Np 1.147(5) . . yes
C3Np N3Np 1.148(3) . . yes
C4Np N4Np 1.148(3) . . yes
C5Np N5Np 1.149(3) . . yes
C6Np N6Np 1.149(3) . . yes
N2 N5Np 2.811(3) . 3_655 yes
N5 N3Np 2.791(3) . 2_565 yes
N2' N6Np 2.784(3) . 3_655 yes
N5' N4Np 2.819(4) . . yes
N2Np O1Np 2.818(12) . 7_555 yes
N2Np O1Np1 2.948(6) . 7_555 yes
N2Np O1Np2 2.806(12) . 7_555 yes
N2Np O1Np3 2.668(6) . 7_555 yes
N2 HN2 1.000 . . no
C1 HC1 1.000 . . no
C2 HC2 1.000 . . no
C5 HC5 1.000 . . no
C6 HC6 1.000 . . no
N5 HN5 1.000 . . no
C7 HC7 1.000 . . no
C8 HC8 1.000 . . no
C11 HC11 1.000 . . no
N2' HN2' 1.000 . . no
C1' HC1' 1.000 . . no
C2' HC2' 1.000 . . no
C5' HC5' 1.000 . . no
C6' HC6' 1.000 . . no
N5' HN5' 1.000 . . no
C7' HC7' 1.000 . . no
C8' HC8' 1.000 . . no
C11' HC11' 1.000 . . no
