#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/11/7051131.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_7051131
loop_
_publ_author_name
'Ewa Matczak-Jon'
'Wanda Sawka-Dobrowolska'
'Paweł Kafarski'
'Veneta Videnova-Adrabińska'
_publ_section_title
;
 Molecular organization and solution properties of N-substituted
 aminomethane-1,1-diphosphonic acids
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1447
_journal_page_last               1457
_journal_paper_doi               10.1039/b102282m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C7 H12 N2 O6 P2'
_chemical_formula_sum            'C7 H12 N2 O6 P2'
_chemical_formula_weight         282.13
_chemical_name_systematic
;
N-(5-methyl-2-pyridyl)aminomethane-1,1-diphosphonic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.313(1)
_cell_length_b                   15.940(3)
_cell_length_c                   9.421(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1088.8(4)
_computing_cell_refinement       'Kuma CCDKM4 software, version 1.63'
_computing_data_collection       'Kuma CCDKM4 software, version 1.63'
_computing_data_reduction        'Kuma CCDKM4 software, version 1.63'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'KUMA KM4CCD k-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7790
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.0084(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²+25.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2500
_reflns_number_gt                7305
_reflns_number_total             7790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102282m.txt
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.6917P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.6917P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1088.8(3)
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               7051131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P2A P 0.1998(3) 0.23474(13) 0.1834(2) 0.0149(4) Uani 1 d . . .
P1A P -0.2266(3) 0.21043(12) 0.1314(2) 0.0167(5) Uani 1 d . . .
O1A O -0.2710(9) 0.2902(4) 0.1977(9) 0.0317(17) Uani 1 d . . .
O2A O -0.3589(7) 0.1397(4) 0.1502(6) 0.0164(12) Uani 1 d . . .
O3A O -0.2084(8) 0.2243(4) -0.0286(6) 0.0229(13) Uani 1 d . . .
H3A H -0.2335 0.1808 -0.0730 0.034 Uiso 1 d . . .
O4A O 0.2295(7) 0.2354(4) 0.0292(6) 0.0154(11) Uani 1 d . . .
O5A O 0.1617(8) 0.3192(4) 0.2536(7) 0.0228(14) Uani 1 d . . .
H5A H 0.1903 0.3576 0.2021 0.034 Uiso 1 d . . .
O6A O 0.3588(8) 0.1897(5) 0.2804(7) 0.0267(15) Uani 1 d . . .
H6A H 0.4128 0.1574 0.2322 0.040 Uiso 1 d . . .
N1A N 0.0263(8) 0.0886(4) 0.1512(7) 0.0118(13) Uani 1 d . . .
H2A H 0.0606 0.0852 0.0674 0.014 Uiso 1 d . . .
N2A N 0.0457(9) -0.0560(4) 0.1558(7) 0.0153(14) Uani 1 d . . .
H4A H 0.0777 -0.0525 0.0704 0.018 Uiso 1 d . . .
C1A C 0.0007(10) 0.1706(5) 0.2075(9) 0.0137(16) Uani 1 d . . .
H1A H -0.0009 0.1644 0.3108 0.016 Uiso 1 calc R . .
C2A C 0.0026(9) 0.0167(5) 0.2203(7) 0.0126(14) Uani 1 d . . .
C3A C -0.0585(11) 0.0062(5) 0.3518(8) 0.0180(16) Uani 1 d . . .
H13A H -0.0971 0.0533 0.3980 0.022 Uiso 1 calc R . .
C4A C -0.0650(12) -0.0700(6) 0.4172(9) 0.0219(18) Uani 1 d . . .
H14A H -0.1075 -0.0740 0.5058 0.026 Uiso 1 calc R . .
C5A C -0.0059(10) -0.1437(5) 0.3487(9) 0.0134(15) Uani 1 d . . .
C6A C 0.0407(11) -0.1337(5) 0.2167(8) 0.0151(15) Uani 1 d . . .
H16A H 0.0703 -0.1806 0.1656 0.018 Uiso 1 calc R . .
C7A C -0.0011(12) -0.2265(5) 0.4219(9) 0.0201(18) Uani 1 d . . .
H71A H -0.1213 -0.2393 0.4466 0.030 Uiso 1 calc R . .
H72A H 0.0861 -0.2246 0.5073 0.030 Uiso 1 calc R . .
H73A H 0.0350 -0.2691 0.3591 0.030 Uiso 1 calc R . .
P2B P 0.1992(3) 0.01213(12) -0.2299(2) 0.0146(4) Uani 1 d . . .
P1B P 0.6250(3) 0.02673(12) -0.1827(2) 0.0168(4) Uani 1 d . . .
O1B O 0.6460(9) -0.0556(4) -0.2540(7) 0.0267(14) Uani 1 d . . .
O2B O 0.7617(7) 0.0950(4) -0.2019(7) 0.0223(14) Uani 1 d . . .
O3B O 0.6164(8) 0.0123(4) -0.0180(6) 0.0210(12) Uani 1 d . . .
H3B H 0.5869 0.0565 0.0186 0.032 Uiso 1 d . . .
O4B O 0.1766(8) 0.0071(4) -0.0765(6) 0.0206(12) Uani 1 d . . .
O6B O 0.0471(7) 0.0622(4) -0.3217(6) 0.0174(12) Uani 1 d . . .
H6B H -0.0509 0.0584 -0.2864 0.026 Uiso 1 d . . .
O5B O 0.2171(8) -0.0712(3) -0.3069(6) 0.0164(12) Uani 1 d . . .
H5B H 0.1967 -0.1102 -0.2545 0.025 Uiso 1 d . . .
N1B N 0.3863(9) 0.1543(4) -0.1930(7) 0.0143(14) Uani 1 d . . .
H2B H 0.3394 0.1566 -0.1132 0.017 Uiso 1 d . . .
N2B N 0.4140(9) 0.2966(4) -0.1710(7) 0.0162(14) Uani 1 d . . .
H4B H 0.3737 0.2908 -0.0897 0.019 Uiso 1 d . . .
C1B C 0.4039(10) 0.0714(4) -0.2541(9) 0.0137(16) Uani 1 d . . .
H1B H 0.4043 0.0787 -0.3573 0.016 Uiso 1 calc R . .
C2B C 0.4336(10) 0.2300(5) -0.2490(8) 0.0141(15) Uani 1 d . . .
C3B C 0.4942(11) 0.2381(5) -0.3875(8) 0.0180(16) Uani 1 d . . .
H13B H 0.5123 0.1918 -0.4440 0.022 Uiso 1 calc R . .
C4B C 0.5237(11) 0.3189(5) -0.4310(9) 0.0189(17) Uani 1 d . . .
H14B H 0.5511 0.3269 -0.5237 0.023 Uiso 1 calc R . .
C5B C 0.5150(10) 0.3899(5) -0.3439(8) 0.0154(15) Uani 1 d . . .
C6B C 0.4602(11) 0.3757(5) -0.2129(9) 0.0188(17) Uani 1 d . . .
H16B H 0.4539 0.4205 -0.1505 0.023 Uiso 1 calc R . .
C7B C 0.5478(14) 0.4767(6) -0.3927(10) 0.027(2) Uani 1 d . . .
H71B H 0.5693 0.5132 -0.3112 0.040 Uiso 1 calc R . .
H72B H 0.4417 0.4957 -0.4551 0.040 Uiso 1 calc R . .
H73B H 0.6536 0.4772 -0.4432 0.040 Uiso 1 calc R . .
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'
P P 0.1023 0.0942 '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
O4A P2A O5A 117.9(4) . . ?
O4A P2A O6A 112.4(3) . . ?
O5A P2A O6A 108.3(4) . . ?
O4A P2A C1A 110.2(3) . . ?
O5A P2A C1A 104.2(3) . . ?
O6A P2A C1A 102.5(3) . . ?
O1A P1A O2A 114.6(4) . . ?
O1A P1A O3A 110.0(4) . . ?
O2A P1A O3A 111.0(3) . . ?
O1A P1A C1A 111.8(4) . . ?
O2A P1A C1A 104.9(3) . . ?
O3A P1A C1A 104.0(3) . . ?
P1A O3A H3A 109.6 . . ?
P2A O5A H5A 108.8 . . ?
P2A O6A H6A 109.9 . . ?
C2A N1A C1A 124.7(7) . . ?
C2A N1A H2A 117.6 . . ?
C1A N1A H2A 117.7 . . ?
C2A N2A C6A 124.2(7) . . ?
C2A N2A H4A 117.7 . . ?
C6A N2A H4A 118.2 . . ?
N1A C1A P2A 108.8(5) . . ?
N1A C1A P1A 109.1(5) . . ?
P2A C1A P1A 117.1(4) . . ?
N1A C1A H1A 107.1 . . ?
P2A C1A H1A 107.1 . . ?
P1A C1A H1A 107.1 . . ?
N1A C2A N2A 117.2(6) . . ?
N1A C2A C3A 128.0(8) . . ?
N2A C2A C3A 114.7(7) . . ?
C4A C3A C2A 123.1(8) . . ?
C4A C3A H13A 118.4 . . ?
C2A C3A H13A 118.4 . . ?
C3A C4A C5A 119.7(8) . . ?
C3A C4A H14A 120.1 . . ?
C5A C4A H14A 120.1 . . ?
C6A C5A C4A 116.6(7) . . ?
C6A C5A C7A 122.8(7) . . ?
C4A C5A C7A 120.6(7) . . ?
C5A C6A N2A 121.4(7) . . ?
C5A C6A H16A 119.3 . . ?
N2A C6A H16A 119.3 . . ?
C5A C7A H71A 109.5 . . ?
C5A C7A H72A 109.5 . . ?
H71A C7A H72A 109.5 . . ?
C5A C7A H73A 109.5 . . ?
H71A C7A H73A 109.5 . . ?
H72A C7A H73A 109.5 . . ?
O4B P2B O5B 116.4(3) . . ?
O4B P2B O6B 114.4(3) . . ?
O5B P2B O6B 106.5(3) . . ?
O4B P2B C1B 110.5(4) . . ?
O5B P2B C1B 105.7(3) . . ?
O6B P2B C1B 102.0(3) . . ?
O1B P1B O2B 118.3(4) . . ?
O1B P1B O3B 109.5(4) . . ?
O2B P1B O3B 109.6(3) . . ?
O1B P1B C1B 108.6(4) . . ?
O2B P1B C1B 104.2(3) . . ?
O3B P1B C1B 105.9(4) . . ?
P1B O3B H3B 109.4 . . ?
P2B O6B H6B 109.6 . . ?
P2B O5B H5B 109.8 . . ?
C2B N1B C1B 127.2(7) . . ?
C2B N1B H2B 116.2 . . ?
C1B N1B H2B 116.6 . . ?
C2B N2B C6B 122.2(7) . . ?
C2B N2B H4B 119.2 . . ?
C6B N2B H4B 118.6 . . ?
N1B C1B P2B 107.9(5) . . ?
N1B C1B P1B 109.3(5) . . ?
P2B C1B P1B 117.4(4) . . ?
N1B C1B H1B 107.2 . . ?
P2B C1B H1B 107.2 . . ?
P1B C1B H1B 107.2 . . ?
N2B C2B N1B 116.4(7) . . ?
N2B C2B C3B 120.4(7) . . ?
N1B C2B C3B 123.2(7) . . ?
C4B C3B C2B 115.7(7) . . ?
C4B C3B H13B 122.2 . . ?
C2B C3B H13B 122.2 . . ?
C3B C4B C5B 124.0(8) . . ?
C3B C4B H14B 118.0 . . ?
C5B C4B H14B 118.0 . . ?
C6B C5B C4B 115.8(7) . . ?
C6B C5B C7B 120.8(8) . . ?
C4B C5B C7B 123.2(8) . . ?
C5B C6B N2B 121.5(7) . . ?
C5B C6B H16B 119.2 . . ?
N2B C6B H16B 119.2 . . ?
C5B C7B H71B 109.5 . . ?
C5B C7B H72B 109.5 . . ?
H71B C7B H72B 109.5 . . ?
C5B C7B H73B 109.5 . . ?
H71B C7B H73B 109.5 . . ?
H72B C7B H73B 109.5 . . ?
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
P2A O4A 1.497(5) . ?
P2A O5A 1.541(6) . ?
P2A O6A 1.558(6) . ?
P2A C1A 1.817(8) . ?
P1A O1A 1.472(6) . ?
P1A O2A 1.511(6) . ?
P1A O3A 1.546(6) . ?
P1A C1A 1.836(7) . ?
O3A H3A 0.8186 . ?
O5A H5A 0.8255 . ?
O6A H6A 0.8212 . ?
N1A C2A 1.341(10) . ?
N1A C1A 1.432(10) . ?
N1A H2A 0.8608 . ?
N2A C2A 1.363(10) . ?
N2A C6A 1.368(10) . ?
N2A H4A 0.8691 . ?
C1A H1A 0.9800 . ?
C2A C3A 1.381(10) . ?
C3A C4A 1.366(12) . ?
C3A H13A 0.9300 . ?
C4A C5A 1.434(11) . ?
C4A H14A 0.9300 . ?
C5A C6A 1.341(11) . ?
C5A C7A 1.487(11) . ?
C6A H16A 0.9300 . ?
C7A H71A 0.9600 . ?
C7A H72A 0.9600 . ?
C7A H73A 0.9600 . ?
P2B O4B 1.478(6) . ?
P2B O5B 1.528(6) . ?
P2B O6B 1.540(6) . ?
P2B C1B 1.809(8) . ?
P1B O1B 1.490(6) . ?
P1B O2B 1.505(6) . ?
P1B O3B 1.578(6) . ?
P1B C1B 1.814(7) . ?
O3B H3B 0.8255 . ?
O6B H6B 0.8305 . ?
O5B H5B 0.8192 . ?
N1B C2B 1.379(10) . ?
N1B C1B 1.453(10) . ?
N1B H2B 0.8667 . ?
N2B C2B 1.309(11) . ?
N2B C6B 1.376(10) . ?
N2B H4B 0.8611 . ?
C1B H1B 0.9800 . ?
C2B C3B 1.438(10) . ?
C3B C4B 1.377(12) . ?
C3B H13B 0.9300 . ?
C4B C5B 1.404(11) . ?
C4B H14B 0.9300 . ?
C5B C6B 1.366(11) . ?
C5B C7B 1.488(12) . ?
C6B H16B 0.9300 . ?
C7B H71B 0.9600 . ?
C7B H72B 0.9600 . ?
C7B H73B 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3A O2B 0.82 1.83 2.620(9) 163.4 1_455
O5A H5A O1B 0.83 1.85 2.442(8) 127.2 2_655
O6A H6A O2A 0.82 1.95 2.658(8) 144.0 1_655
N1A H2A O4B 0.86 2.10 2.848(9) 145.2 .
N2A H4A O4B 0.87 1.90 2.695(9) 151.9 .
O3B H3B O2A 0.83 1.82 2.567(8) 149.2 1_655
O5B H5B O1A 0.82 1.74 2.447(8) 143.4 2_545
O6B H6B O2B 0.83 1.77 2.553(8) 156.2 1_455
N1B H2B O4A 0.87 2.07 2.827(8) 144.8 .
N2B H4B O4A 0.86 1.86 2.644(9) 150.9 .
C6B H16B O3B 0.93 2.27 3.179(10) 167 2_545
C6A H16A O3A 0.93 2.31 3.215(9) 165 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A P2A 131.5(6) . . . . ?
C2A N1A C1A P1A -99.7(7) . . . . ?
O4A P2A C1A N1A 55.2(6) . . . . ?
O5A P2A C1A N1A -177.4(5) . . . . ?
O6A P2A C1A N1A -64.6(6) . . . . ?
O4A P2A C1A P1A -69.0(5) . . . . ?
O5A P2A C1A P1A 58.4(5) . . . . ?
O6A P2A C1A P1A 171.2(5) . . . . ?
O1A P1A C1A N1A 173.2(5) . . . . ?
O2A P1A C1A N1A 48.5(6) . . . . ?
O3A P1A C1A N1A -68.2(6) . . . . ?
O1A P1A C1A P2A -62.7(6) . . . . ?
O2A P1A C1A P2A 172.5(4) . . . . ?
O3A P1A C1A P2A 55.9(5) . . . . ?
C1A N1A C2A N2A -175.3(7) . . . . ?
C1A N1A C2A C3A 3.6(12) . . . . ?
C6A N2A C2A N1A 175.4(7) . . . . ?
C6A N2A C2A C3A -3.6(11) . . . . ?
N1A C2A C3A C4A -175.1(8) . . . . ?
N2A C2A C3A C4A 3.9(11) . . . . ?
C2A C3A C4A C5A 0.2(13) . . . . ?
C3A C4A C5A C6A -4.7(12) . . . . ?
C3A C4A C5A C7A 176.3(8) . . . . ?
C4A C5A C6A N2A 5.1(11) . . . . ?
C7A C5A C6A N2A -175.9(7) . . . . ?
C2A N2A C6A C5A -0.9(12) . . . . ?
C2B N1B C1B P2B -139.0(7) . . . . ?
C2B N1B C1B P1B 92.3(8) . . . . ?
O4B P2B C1B N1B -57.9(6) . . . . ?
O5B P2B C1B N1B 175.2(5) . . . . ?
O6B P2B C1B N1B 64.1(6) . . . . ?
O4B P2B C1B P1B 66.1(6) . . . . ?
O5B P2B C1B P1B -60.7(6) . . . . ?
O6B P2B C1B P1B -171.9(5) . . . . ?
O1B P1B C1B N1B -176.1(5) . . . . ?
O2B P1B C1B N1B -49.2(6) . . . . ?
O3B P1B C1B N1B 66.3(6) . . . . ?
O1B P1B C1B P2B 60.5(6) . . . . ?
O2B P1B C1B P2B -172.6(5) . . . . ?
O3B P1B C1B P2B -57.0(5) . . . . ?
C6B N2B C2B N1B 178.5(7) . . . . ?
C6B N2B C2B C3B -4.0(11) . . . . ?
C1B N1B C2B N2B -176.7(7) . . . . ?
C1B N1B C2B C3B 5.9(12) . . . . ?
N2B C2B C3B C4B -1.7(11) . . . . ?
N1B C2B C3B C4B 175.7(7) . . . . ?
C2B C3B C4B C5B 6.3(12) . . . . ?
C3B C4B C5B C6B -5.0(12) . . . . ?
C3B C4B C5B C7B 179.8(8) . . . . ?
C4B C5B C6B N2B -1.0(12) . . . . ?
C7B C5B C6B N2B 174.3(8) . . . . ?
C2B N2B C6B C5B 5.4(12) . . . . ?
H1A C1A N1A C2A 16.0 . . . . ?
H1A C1A N1A H2A -163.4 . . . . ?
H2A N1A C2A N2A 4.0 . . . . ?
H1B C1B N1B C2B -23.7 . . . . ?
H1B C1B N1B H2B 155.2 . . . . ?
H2B N1B C2B N2B 4.4 . . . . ?
H4A N2A C2A N1A -4.9 . . . . ?
H4B N2B C2B N1B 0.2 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23185939
