#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008562
loop_
_publ_author_name
'Shan, Y.'
'Huang, S. D.'
_publ_section_title
;
 (C~2~H~10~N~2~)[Co(H~2~O)~6~](HPO~4~)~2~: a supramolecular
 three-dimensional hydrogen-bonding network
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               923
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C2 H10 N2) [Co (H2 O)6] (H P O4)2'
_chemical_formula_sum            'C2 H24 Co N2 O14 P2'
_chemical_formula_weight         421.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.2550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2578(5)
_cell_length_b                   16.3520(10)
_cell_length_c                   14.8190(10)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.25
_cell_volume                     1516.03(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7917
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   'empirical via simulated \y scans'
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       6E-7(1)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00073|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                2014
_reflns_number_total             3127
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fr1152.cif
_[local]_cod_data_source_block   fr1152
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_original_cell_volume        1516.1(2)
_cod_database_code               2008562
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 0.5 0.5 0.5 0.0186(2) Uani d S
Co2 0.5 0.5 0 0.0179(2) Uani d S
P1 0.0879(2) 0.24717(7) 0.00550(6) 0.0166(2) Uani d .
P2 -0.0857(2) 0.08181(6) 0.25161(6) 0.0146(2) Uani d .
O1 -0.0301(5) 0.2365(2) 0.0999(2) 0.0263(8) Uani d .
O2 0.3269(4) 0.2464(2) 0.0268(2) 0.0290(8) Uani d .
O3 0.0113(4) 0.3301(2) -0.0299(2) 0.0196(7) Uani d .
O4 0.0171(5) 0.1774(2) -0.0558(2) 0.0250(8) Uani d .
O5 0.0083(5) 0.1617(2) 0.2993(2) 0.0258(8) Uani d .
O6 -0.0040(4) 0.0067(2) 0.3018(2) 0.0215(8) Uani d .
O7 -0.3278(4) 0.0867(2) 0.2507(2) 0.0239(8) Uani d .
O8 0.0026(4) 0.0870(2) 0.1562(2) 0.0191(7) Uani d .
O9 0.2026(4) 0.4710(2) 0.4458(2) 0.0307(9) Uani d .
O10 0.6084(5) 0.5208(2) 0.3712(2) 0.0344(9) Uani d .
O11 0.4047(5) 0.6225(2) 0.5140(2) 0.0390(10) Uani d .
O12 0.2043(5) 0.4628(2) 0.0428(2) 0.0318(9) Uani d .
O13 0.5964(6) 0.3769(2) 0.0004(3) 0.0610(10) Uani d .
O14 0.5969(5) 0.5122(3) 0.1328(2) 0.0530(10) Uani d .
N1 0.1001(7) 0.3505(2) 0.2578(3) 0.0320(10) Uani d .
N2 0.4074(6) 0.2129(2) 0.2144(3) 0.0340(10) Uani d .
C1 0.3363(8) 0.3584(3) 0.2501(3) 0.0350(10) Uani d .
C2 0.4582(8) 0.2823(3) 0.2740(3) 0.0380(10) Uani d .
H1 0.0490 0.3099 0.2168 0.038 Uiso c .
H2 0.0667 0.3351 0.3176 0.038 Uiso c .
H3 0.0342 0.4014 0.2437 0.038 Uiso c .
H4 0.3645 0.4050 0.2885 0.045 Uiso c .
H5 0.3872 0.3812 0.1894 0.045 Uiso c .
H6 0.6066 0.2936 0.2705 0.045 Uiso c .
H7 0.4254 0.2673 0.3341 0.045 Uiso c .
H8 0.5130 0.1716 0.2223 0.041 Uiso c .
H9 0.4050 0.2309 0.1534 0.041 Uiso c .
H10 0.2713 0.1914 0.2288 0.041 Uiso c .
H11 0.1370 0.4210 0.4580 0.045 Uiso c .
H12 0.0999 0.5042 0.4191 0.045 Uiso c .
H13 0.5001 0.5454 0.3272 0.045 Uiso c .
H14 0.7482 0.5406 0.3578 0.045 Uiso c .
H15 0.4886 0.6647 0.5018 0.045 Uiso c .
H16 0.2652 0.6431 0.5235 0.045 Uiso c .
H17 0.1106 0.4772 0.0823 0.045 Uiso c .
H18 0.1421 0.4171 0.0215 0.045 Uiso c .
H19 0.4941 0.3240 0.0060 0.045 Uiso c .
H20 0.7213 0.3616 -0.0225 0.045 Uiso c .
H21 0.7284 0.4988 0.1650 0.045 Uiso c .
H22 0.5040 0.5360 0.1794 0.045 Uiso c .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0155(5) 0.0183(4) 0.0219(4) -0.0017(3) -0.0006(3) 0.0047(4)
Co2 0.0149(4) 0.0200(4) 0.0188(4) -0.0002(3) 0.0007(3) -0.0034(3)
P1 0.0178(5) 0.0137(5) 0.0184(5) 0.0004(4) -0.0004(4) 0.0021(5)
P2 0.0152(5) 0.0151(5) 0.0136(5) -0.0008(4) -0.0003(4) 0.0009(4)
O1 0.037(2) 0.020(2) 0.0220(10) 0.0000(10) 0.0060(10) 0.0020(10)
O2 0.018(2) 0.023(2) 0.045(2) 0.0000(10) -0.0020(10) 0.003(2)
O3 0.026(2) 0.0150(10) 0.0190(10) 0.0030(10) 0.0000(10) 0.0020(10)
O4 0.033(2) 0.020(2) 0.023(2) 0.0000(10) -0.0020(10) -0.0030(10)
O5 0.040(2) 0.018(2) 0.019(2) -0.0110(10) -0.0010(10) -0.0030(10)
O6 0.021(2) 0.0200(10) 0.024(2) -0.0010(10) -0.0020(10) 0.0070(10)
O7 0.0160(10) 0.032(2) 0.0240(10) 0.0030(10) 0.0000(10) 0.0020(10)
O8 0.022(2) 0.0210(10) 0.0140(10) 0.0000(10) 0.0030(10) 0.0000(10)
O9 0.021(2) 0.024(2) 0.046(2) -0.0040(10) -0.0110(10) 0.0130(10)
O10 0.021(2) 0.054(2) 0.028(2) -0.0090(10) 0.0020(10) 0.015(2)
O11 0.022(2) 0.019(2) 0.077(3) 0.0010(10) 0.009(2) 0.006(2)
O12 0.022(2) 0.036(2) 0.038(2) -0.0100(10) 0.0120(10) -0.016(2)
O13 0.029(2) 0.022(2) 0.133(4) 0.004(2) 0.031(2) 0.004(2)
O14 0.022(2) 0.111(4) 0.024(2) 0.011(2) -0.0050(10) -0.026(2)
N1 0.042(2) 0.022(2) 0.032(2) 0.005(2) 0.002(2) 0.000(2)
N2 0.035(2) 0.031(2) 0.036(2) 0.006(2) -0.005(2) -0.002(2)
C1 0.036(3) 0.021(2) 0.048(3) -0.005(2) 0.011(2) -0.004(2)
C2 0.037(3) 0.038(3) 0.037(3) -0.002(2) -0.009(2) -0.006(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0.299 0.973
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O9 Co1 O9 . 3_666 180 yes
O9 Co1 O10 . . 89.40(10) yes
O9 Co1 O10 . 3_666 90.60(10) yes
O9 Co1 O11 . . 90.10(10) no
O9 Co1 O11 . 3_666 89.90(10) no
O9 Co1 O10 3_666 . 90.60(10) no
O9 Co1 O10 3_666 3_666 89.40(10) no
O9 Co1 O11 3_666 . 89.90(10) no
O9 Co1 O11 3_666 3_666 90.10(10) no
O10 Co1 O10 . 3_666 180.00 no
O10 Co1 O11 . . 91.90(10) yes
O10 Co1 O11 . 3_666 88.10(10) yes
O10 Co1 O11 3_666 . 88.10(10) no
O10 Co1 O11 3_666 3_666 91.90(10) no
O11 Co1 O11 . 3_666 180.00 no
O12 Co2 O12 . 3_665 180.00 no
O12 Co2 O13 . . 88.60(10) no
O12 Co2 O13 . 3_665 91.40(10) no
O12 Co2 O14 . . 89.00(10) no
O12 Co2 O14 . 3_665 91.00(10) no
O12 Co2 O13 3_665 . 91.40(10) no
O12 Co2 O13 3_665 3_665 88.60(10) no
O12 Co2 O14 3_665 . 91.00(10) no
O12 Co2 O14 3_665 3_665 89.00(10) no
O13 Co2 O13 . 3_665 180.00 no
O13 Co2 O14 . . 90.7(2) no
O13 Co2 O14 . 3_665 89.3(2) no
O13 Co2 O14 3_665 . 89.3(2) no
O13 Co2 O14 3_665 3_665 90.7(2) no
O14 Co2 O14 . 3_665 180.00 no
O1 P1 O2 . . 106.7(2) yes
O1 P1 O3 . . 104.4(2) yes
O1 P1 O4 . . 107.8(2) yes
O2 P1 O3 . . 112.2(2) yes
O2 P1 O4 . . 113.0(2) yes
O3 P1 O4 . . 112.1(2) yes
O5 P2 O6 . . 109.2(2) no
O5 P2 O7 . . 108.7(2) no
O5 P2 O8 . . 103.1(2) no
O6 P2 O7 . . 111.8(2) no
O6 P2 O8 . . 111.8(2) no
O7 P2 O8 . . 111.7(2) no
Co1 O9 H11 . . 121.4 no
Co1 O9 H12 . . 130.1 no
H11 O9 H12 . . 107.0 no
Co1 O10 H13 . . 115.5 no
Co1 O10 H14 . . 124.5 no
H13 O10 H14 . . 109.5 no
Co1 O11 H15 . . 123.4 no
Co1 O11 H16 . . 128.0 no
H15 O11 H16 . . 107.7 no
Co2 O12 H17 . . 138.6 no
Co2 O12 H18 . . 121.5 no
H17 O12 H18 . . 99.8 no
Co2 O13 H19 . . 126.6 no
Co2 O13 H20 . . 121.3 no
H19 O13 H20 . . 109.2 no
Co2 O14 H21 . . 132.8 no
Co2 O14 H22 . . 122.6 no
H21 O14 H22 . . 104.5 no
C1 N1 H1 . . 109.5 no
C1 N1 H2 . . 109.5 no
C1 N1 H3 . . 109.5 no
H1 N1 H2 . . 109.5 no
H1 N1 H3 . . 109.5 no
H2 N1 H3 . . 109.5 no
C2 N2 H8 . . 109.5 no
C2 N2 H9 . . 109.5 no
C2 N2 H10 . . 109.5 no
H8 N2 H9 . . 109.5 no
H8 N2 H10 . . 109.5 no
H9 N2 H10 . . 109.5 no
N1 C1 C2 . . 114.2(4) no
N1 C1 H4 . . 101.1 no
N1 C1 H5 . . 115.1 no
C2 C1 H4 . . 115.5 no
C2 C1 H5 . . 110.0 no
H4 C1 H5 . . 100.0 no
N2 C2 C1 . . 113.4(4) no
N2 C2 H6 . . 108.5 no
N2 C2 H7 . . 108.5 no
C1 C2 H6 . . 108.5 no
C1 C2 H7 . . 108.5 no
H6 C2 H7 . . 109.5 no
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
Co1 O9 . 2.066(3) yes
Co1 O9 3_666 2.066(3) no
Co1 O10 . 2.068(3) yes
Co1 O10 3_666 2.068(3) no
Co1 O11 . 2.102(3) yes
Co1 O11 3_666 2.102(3) no
Co2 O12 . 2.061(3) yes
Co2 O12 3_665 2.061(3) no
Co2 O13 . 2.101(3) yes
Co2 O13 3_665 2.101(3) no
Co2 O14 . 2.056(3) yes
Co2 O14 3_665 2.056(3) no
P1 O1 . 1.605(3) yes
P1 O2 . 1.522(3) yes
P1 O3 . 1.528(3) yes
P1 O4 . 1.519(3) yes
P2 O5 . 1.591(3) no
P2 O6 . 1.519(3) no
P2 O7 . 1.517(3) no
P2 O8 . 1.532(3) no
O9 H11 . 0.94 no
O9 H12 . 0.92 no
O10 H13 . 1.01 no
O10 H14 . 0.96 no
O11 H15 . 0.89 no
O11 H16 . 0.95 no
O12 H17 . 0.87 no
O12 H18 . 0.90 no
O13 H19 . 1.08 no
O13 H20 . 0.89 no
O14 H21 . 0.97 no
O14 H22 . 0.99 no
N1 C1 . 1.491(6) yes
N1 H1 . 0.95 no
N1 H2 . 0.95 no
N1 H3 . 0.95 no
N2 C2 . 1.469(6) yes
N2 H8 . 0.95 no
N2 H9 . 0.95 no
N2 H10 . 0.95 no
C1 C2 . 1.499(7) yes
C1 H4 . 0.97 no
C1 H5 . 1.03 no
C2 H6 . 0.95 no
C2 H7 . 0.95 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P1 O5 3.427(3) 4_554 no
P1 O8 3.491(3) . no
P2 O1 3.408(3) . no
P2 O9 3.505(3) 2_545 no
P2 O3 3.583(3) 4 no
O1 O8 2.590(4) . no
O1 N1 3.087(5) . no
O1 O5 3.203(4) . no
O1 N2 3.212(5) . no
O1 O11 3.413(4) 2_545 no
O1 O13 3.572(5) 1_455 no
O2 O11 2.708(4) 2_645 no
O2 O13 2.754(4) . no
O2 N2 2.867(5) . no
O3 O5 2.534(4) 4_554 no
O3 O12 2.697(4) . no
O3 O13 2.753(4) 1_455 no
O4 O9 2.690(4) 4_554 no
O4 N1 2.859(4) 4_554 no
O4 O11 2.868(4) 2_545 no
O4 O5 3.397(4) 4_554 no
O4 O8 3.474(4) . no
O4 C1 3.586(5) 4_554 no
O5 N2 2.943(5) . no
O5 N1 3.202(5) . no
O5 C2 3.464(6) . no
O6 O14 2.707(4) 2_645 no
O6 O12 2.742(4) 2_545 no
O6 N1 2.764(5) 2_545 no
O6 C1 3.275(6) 2_545 no
O7 N2 2.694(5) 1_455 no
O7 O10 2.714(4) 2_545 no
O7 O14 2.725(4) 2_545 no
O7 C2 3.488(6) 1_455 no
O7 O9 3.574(4) 2_545 no
O8 O10 2.702(4) 2_645 no
O8 O9 2.728(4) 2_545 no
O8 N2 3.362(5) . no
O8 O9 3.514(4) 4_554 no
O8 O11 3.594(4) 2_545 no
O9 O9 3.175(6) 3_566 no
O9 N1 3.462(5) . no
O9 C1 3.551(6) . no
O10 N2 3.388(5) 2_655 no
O10 O14 3.535(4) . no
O11 C2 3.593(6) 3_666 no
O12 O12 3.080(6) 3_565 no
O12 C1 3.595(6) . no
O14 C1 3.482(6) . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H11 O4 4 0.94 1.78 2.690(4) 162.2
O9 H12 O8 2 0.92 1.86 2.728(4) 155.9
O10 H13 O7 2 1.01 1.70 2.714(4) 177.2
O10 H14 O8 2_655 0.96 1.75 2.702(4) 172.5
O11 H15 O2 2_655 0.89 1.82 2.708(4) 176.1
O11 H16 O4 2 0.95 1.92 2.868(4) 173.2
O12 H17 O6 2 0.87 1.92 2.742(4) 157.4
O12 H18 O3 . 0.90 1.80 2.697(4) 175.1
O13 H19 O2 . 1.08 1.68 2.754(4) 173.1
O13 H20 O3 1_655 0.89 1.89 2.753(4) 161.0
O14 H21 O6 2_655 0.97 1.79 2.707(4) 157.7
O14 H22 O7 2 0.99 1.74 2.725(4) 172.0
N1 H2 O4 4 0.95 1.92 2.859(4) 170.0
N1 H3 O6 2 0.95 1.86 2.764(5) 158.8
N2 H8 O7 1_655 0.95 1.76 2.694(5) 168.9
N2 H9 O2 . 0.95 1.94 2.867(5) 163.0
N2 H10 O5 . 0.95 2.03 2.943(5) 161.2
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_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O9 Co1 O9 H11 3_666 3_666 (-214748364) no
O9 Co1 O9 H12 3_666 3_666 (-214748364) no
O9 Co1 O(10) H(13) . . 35.0(3) no
O9 Co1 O10 H14 . . 176.0(3) no
O9 Co1 O10 H13 3_666 3_666 145.0(3) no
O9 Co1 O10 H14 3_666 3_666 4.0(3) no
O9 Co1 O11 H15 . . -138.9(4) no
O9 Co1 O11 H16 . . 29.4(4) no
O9 Co1 O11 H15 3_666 3_666 -41.1(4) no
O9 Co1 O11 H16 3_666 3_666 150.6(4) no
O10 Co1 O9 H11 . . 124.4(3) no
O10 Co1 O9 H12 . . -71.1(4) no
O10 Co1 O9 H11 3_666 3_666 55.6(3) no
O10 Co1 O9 H12 3_666 3_666 -108.9(4) no
O10 Co1 O10 H13 3_666 3_666 -108.9(4) no
O10 Co1 O10 H14 3_666 3_666 -108.9(4) no
O10 Co1 O11 H15 . . -49.5(4) no
O10 Co1 O11 H16 . . 118.8(4) no
O10 Co1 O11 H15 3_666 3_666 -130.5(4) no
O10 Co1 O11 H16 3_666 3_666 61.2(4) no
O11 C1 O9 H11 . . -143.7(3) no
O11 Co1 O9 H12 . . 20.8(4) no
O11 Co1 O9 H11 3_666 3_666 -36.3(3) no
O11 Co1 O9 H12 3_666 3_666 159.2(4) no
O11 Co1 O10 H13 . . -55.1(3) no
O11 Co1 O10 H14 . . 85.9(3) no
O11 Co1 O10 H13 3_666 3_666 -124.9(3) no
O11 Co1 O10 H14 3_666 3_666 94.1(3) no
O11 Co1 O11 H15 3_666 3_666 94.1(3) no
O11 Co1 O11 H16 3_666 3_666 94.1(3) no
O12 Co2 O12 H17 3_665 3_665 94.1(3) no
O12 Co2 O12 H18 3_665 3_665 94.1(3) no
O12 Co2 O13 H19 . . 12.5(4) no
O12 Co2 O13 H20 . . 171.5(4) no
O12 Co2 O13 H19 3_665 3_665 167.5(4) no
O12 Co2 O13 H20 3_665 3_665 8.5(4) no
O12 Co2 O14 H21 . . 139.1(5) no
O12 Co2 O14 H22 . . -41.3(4) no
O12 Co2 O14 H21 3_665 3_665 40.9(5) no
O12 Co2 O14 H22 3_665 3_665 -138.7(4) no
O13 Co2 O12 H17 . . 135.7(5) no
O13 Co2 O12 H18 . . -39.0(3) no
O13 Co2 O12 H17 3_665 3_665 44.3(5) no
O13 Co2 O12 H18 3_665 3_665 -141.0(3) no
O13 Co2 O13 H19 3_665 3_665 -141.0(3) no
O13 Co2 O13 H20 3_665 3_665 -141.0(3) no
O13 Co2 O14 H21 . . 50.5(5) no
O13 Co2 O14 H22 . . -129.9(4) no
O13 Co2 O14 H21 3_665 3_665 129.5(5) no
O13 Co2 O14 H22 3_665 3_665 -50.1(4) no
O14 Co2 O12 H17 . . 45.0(4) no
O14 Co2 O12 H18 . . -129.6(3) no
O14 Co2 O12 H17 3_665 3_665 135.0(4) no
O14 Co2 O12 H18 3_665 3_665 -50.4(3) no
O14 Co2 O13 H19 . . 101.5(4) no
O14 Co2 O13 H20 . . -99.6(4) no
O14 Co2 O13 H19 3_665 3_665 78.5(4) no
O14 Co2 O13 H20 3_665 3_665 -80.4(4) no
O14 Co2 O14 H21 3_665 3_665 -80.4(4) no
O14 Co2 O14 H22 3_665 3_665 -80.4(4) no
N1 C1 C2 N2 . . 62.6(5) no
N1 C1 C2 H6 . . -176.9(4) no
N1 C1 C2 H7 . . -58.0(6) no
N2 C2 C1 H4 . . 179.2(4) no
N2 C2 C1 H5 . . -68.6(5) no
C1 C2 N2 H8 . . 165.1(4) no
C1 C2 N2 H9 . . 45.1(5) no
C1 C2 N2 H10 . . -75.0(5) no
C2 C1 N1 H1 . . -62.0(5) no
C2 C1 N1 H2 . . 58.0(5) no
C2 C1 N1 H3 . . 178.0(4) no
H1 N1 C1 H4 . . 173.3(4) no
H1 N1 C1 H5 . . 66.6(5) no
H2 N1 C1 H4 . . -66.7(5) no
H2 N1 C1 H5 . . -173.4(4) no
H3 N1 C1 H4 . . 53.3(5) no
H3 N1 C1 H5 . . -53.4(5) no
H4 C1 C2 H6 . . -60.2(6) no
H4 C1 C2 H7 . . 58.6(6) no
H5 C1 C2 H6 . . 52.0(6) no
H5 C1 C2 H7 . . 170.8(4) no
H6 C2 N2 H8 . . 44.5(6) no
H6 C2 N2 H9 . . -75.5(5) no
H6 C2 N2 H10 . . 164.5(4) no
H7 C2 N2 H8 . . -74.4(5) no
H7 C2 N2 H9 . . 165.6(4) no
H7 C2 N2 H10 . . 45.6(6) no