#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200946.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_2200946
loop_
_publ_author_name
'Odoko, Mamiko'
'Kusano, Ai'
'Okabe, Nobuo'
_publ_section_title
;Hexaaquabis(μ-pyridine-2,6-dicarboxylato-O,N,O':O)dicadmium(II)-pyridine-2,6-dicarboxylic
 acid (1/2)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m25
_journal_page_last               m27
_journal_paper_doi               10.1107/S1600536801020888
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd2 (C7 H3 N O4)2 (H2 O)6], 2C7 H5 N O4'
_chemical_formula_moiety         'C14 H18 Cd2 N2 O14, 2C7 H5 N O4'
_chemical_formula_sum            'C28 H28 Cd2 N4 O22'
_chemical_formula_weight         997.36
_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                 97.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.222(3)
_cell_length_b                   14.768(3)
_cell_length_c                   12.239(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1651.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4175
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        1.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  .933
_exptl_absorpt_correction_T_min  .784
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992.0
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .050
_refine_diff_density_max         .84
_refine_diff_density_min         -1.39
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2684
_refine_ls_R_factor_gt           .0371
_refine_ls_shift/su_max          .0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.07P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1239
_reflns_number_gt                2684
_reflns_number_total             3788
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6098.cif
_cod_data_source_block           I
_cod_original_cell_volume        1651.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200946
_cod_database_fobs_code          2200946
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd .08361(4) .08439(2) .90199(3) .02480(10) Uani d . 1.00 . . Cd
O1 .2982(5) .4260(2) 1.0909(4) .0510(10) Uani d . 1.00 . . O
O2 .3019(5) .2790(2) 1.1255(4) .0470(10) Uani d . 1.00 . . O
O3 .6280(5) .1053(3) .7794(4) .0580(10) Uani d . 1.00 . . O
O4 .5744(4) .0750(3) .9485(4) .0434(10) Uani d . 1.00 . . O
O5 -.2018(4) .1432(2) 1.1556(3) .0350(9) Uani d . 1.00 . . O
O6 -.0775(4) .0686(2) 1.0389(3) .0265(7) Uani d . 1.00 . . O
O7 .1386(4) .3552(2) .7438(3) .0325(8) Uani d . 1.00 . . O
O8 .1488(4) .2076(2) .7800(3) .0327(8) Uani d . 1.00 . . O
O9 -.0975(4) .0371(2) .7650(3) .0341(8) Uani d . 1.00 . . O
O10 .2573(4) .0281(2) .8055(3) .0380(9) Uani d . 1.00 . . O
O11 .2849(4) .0946(2) 1.0519(3) .0328(8) Uani d . 1.00 . . O
N1 .4560(4) .2408(3) .9631(4) .0295(8) Uani d . 1.00 . . N
N2 -.0157(4) .2228(2) .9407(3) .0220(8) Uani d . 1.00 . . N
C1 .4146(5) .3278(3) .9752(4) .0290(10) Uani d . 1.00 . . C
C2 .4455(6) .3972(3) .9052(5) .0360(10) Uani d . 1.00 . . C
C3 .5179(6) .3772(4) .8177(5) .0430(10) Uani d . 1.00 . . C
C4 .5607(6) .2891(4) .8035(5) .0400(10) Uani d . 1.00 . . C
C5 .5286(5) .2235(3) .8773(5) .0310(10) Uani d . 1.00 . . C
C6 .3327(5) .3493(3) 1.0713(4) .0290(10) Uani d . 1.00 . . C
C7 .5803(5) .1272(4) .8636(5) .0370(10) Uani d . 1.00 . . C
C8 -.0987(5) .2277(3) 1.0229(4) .0218(9) Uani d . 1.00 . . C
C9 -.1544(6) .3097(3) 1.0537(4) .0300(10) Uani d . 1.00 . . C
C10 -.1267(6) .3873(3) .9991(5) .0350(10) Uani d . 1.00 . . C
C11 -.0432(6) .3823(3) .9143(5) .0320(10) Uani d . 1.00 . . C
C12 .0120(5) .2991(3) .8874(4) .0237(9) Uani d . 1.00 . . C
C13 -.1290(5) .1394(3) 1.0788(4) .0235(9) Uani d . 1.00 . . C
C14 .1073(5) .2878(3) .7967(4) .0246(9) Uani d . 1.00 . . C
H1 .4164 .4584 .9181 .0436 Uiso calc . 1.00 . . H
H2 .5388 .4246 .7683 .0513 Uiso calc . 1.00 . . H
H3 .6101 .2741 .7424 .0478 Uiso calc . 1.00 . . H
H4 .2561 .2853 1.1942 .0463 Uiso calc . 1.00 . . H
H5 .6363 .0231 .9474 .0463 Uiso calc . 1.00 . . H
H6 -.2129 .3126 1.1123 .0354 Uiso calc . 1.00 . . H
H7 -.1633 .4447 1.0196 .0410 Uiso calc . 1.00 . . H
H8 -.0245 .4356 .8746 .0383 Uiso calc . 1.00 . . H
H9 -.1743 .0591 .7633 .0463 Uiso calc . 1.00 . . H
H10 -.1054 -.0099 .7641 .0463 Uiso calc . 1.00 . . H
H11 .2219 -.0278 .7729 .0463 Uiso calc . 1.00 . . H
H12 .3362 .0140 .8790 .0463 Uiso calc . 1.00 . . H
H13 .3419 .1265 1.0248 .0463 Uiso calc . 1.00 . . H
H14 .2340 .1111 1.1168 .0463 Uiso calc . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .003 .002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H .000 .000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O .011 .006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N .006 .003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cd Cd -.807 1.202
;International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 CD O6 . 3_557 69.70(10) yes
O6 CD O8 . . 135.70(10) yes
O6 CD O9 . . 91.30(10) yes
O6 CD O10 . . 151.10(10) yes
O6 CD O11 . . 87.70(10) yes
O6 CD N2 . . 69.10(10) yes
O6 CD O8 3_557 . 154.10(10) no
O6 CD O9 3_557 . 83.60(10) no
O6 CD O10 3_557 . 81.80(10) no
O6 CD O11 3_557 . 82.90(10) no
O6 CD N2 3_557 . 138.70(10) no
O8 CD O9 . . 89.70(10) yes
O8 CD O10 . . 73.20(10) yes
O8 CD O11 . . 100.80(10) yes
O8 CD N2 . . 67.00(10) yes
O9 CD O10 . . 90.20(10) yes
O9 CD O11 . . 165.90(10) yes
O9 CD N2 . . 98.50(10) yes
O10 CD O11 . . 84.00(10) yes
O10 CD N2 . . 139.10(10) yes
O11 CD N2 . . 94.20(10) yes
C6 O2 H4 . . 120.7 no
C7 O4 H5 . . 112.0 no
CD O6 CD . 3_557 110.30(10) no
CD O6 C13 . . 119.1(3) no
CD O6 C13 3_557 . 129.8(3) no
CD O8 C14 . . 119.1(3) no
CD O9 H9 . . 117.5 no
CD O9 H10 . . 112.1 no
H9 O9 H10 . . 108.8 no
CD O10 H11 . . 108.0 no
CD O10 H12 . . 94.5 no
H11 O10 H12 . . 109.2 no
CD O11 H13 . . 101.4 no
CD O11 H14 . . 102.7 no
H13 O11 H14 . . 125.5 no
C1 N1 C5 . . 116.3(4) no
CD N2 C8 . . 118.7(3) no
CD N2 C12 . . 122.3(3) no
C8 N2 C12 . . 118.9(4) no
N1 C1 C2 . . 123.3(5) no
N1 C1 C6 . . 117.5(4) no
C2 C1 C6 . . 119.3(4) no
C1 C2 C3 . . 119.0(5) no
C1 C2 H1 . . 120.5 no
C3 C2 H1 . . 120.5 no
C2 C3 C4 . . 118.8(6) no
C2 C3 H2 . . 119.7 no
C4 C3 H2 . . 121.6 no
C3 C4 C5 . . 119.2(6) no
C3 C4 H3 . . 119.6 no
C5 C4 H3 . . 121.2 no
N1 C5 C4 . . 123.4(5) no
N1 C5 C7 . . 117.6(5) no
C4 C5 C7 . . 119.0(5) no
O1 C6 O2 . . 124.9(5) no
O1 C6 C1 . . 121.5(5) no
O2 C6 C1 . . 113.6(4) no
O3 C7 O4 . . 125.3(6) no
O3 C7 C5 . . 119.9(5) no
O4 C7 C5 . . 114.8(5) no
N2 C8 C9 . . 121.2(4) no
N2 C8 C13 . . 116.7(4) no
C9 C8 C13 . . 122.1(4) no
C8 C9 C10 . . 119.9(5) no
C8 C9 H6 . . 120.7 no
C10 C9 H6 . . 119.4 no
C9 C10 C11 . . 118.9(5) no
C9 C10 H7 . . 121.1 no
C11 C10 H7 . . 119.9 no
C10 C11 C12 . . 119.2(5) no
C10 C11 H8 . . 119.9 no
C12 C11 H8 . . 120.9 no
N2 C12 C11 . . 121.9(5) no
N2 C12 C14 . . 115.5(4) no
C11 C12 C14 . . 122.6(4) no
O5 C13 O6 . . 127.0(4) no
O5 C13 C8 . . 117.3(4) no
O6 C13 C8 . . 115.7(4) no
O7 C14 O8 . . 124.6(5) no
O7 C14 C12 . . 119.5(4) no
O8 C14 C12 . . 115.9(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
CD O6 . . 2.396(4) yes
CD O6 . 3_557 2.376(3) yes
CD O8 . . 2.478(4) yes
CD O9 . . 2.310(4) yes
CD O10 . . 2.271(4) yes
CD O11 . . 2.434(3) yes
CD N2 . . 2.315(4) yes
O1 C6 . . 1.209(6) no
O2 C6 . . 1.284(6) no
O2 H4 . . .994 no
O3 C7 . . 1.216(8) no
O4 C7 . . 1.301(7) no
O4 H5 . . .958 no
O5 C13 . . 1.227(6) no
O6 C13 . . 1.271(5) no
O7 C14 . . 1.242(6) no
O8 C14 . . 1.271(5) no
O9 H9 . . .777 no
O9 H10 . . .698 no
O10 H11 . . .955 no
O10 H12 . . 1.099 no
O11 H13 . . .810 no
O11 H14 . . 1.005 no
N1 C1 . . 1.354(6) no
N1 C5 . . 1.343(7) no
N2 C8 . . 1.345(6) no
N2 C12 . . 1.342(6) no
C1 C2 . . 1.390(7) no
C1 C6 . . 1.514(8) no
C2 C3 . . 1.368(9) no
C2 H1 . . .961 no
C3 C4 . . 1.378(9) no
C3 H2 . . .961 no
C4 C5 . . 1.384(8) no
C4 H3 . . .951 no
C5 C7 . . 1.516(8) no
C8 C9 . . 1.388(6) no
C8 C13 . . 1.516(6) no
C9 C10 . . 1.368(7) no
C9 H6 . . .954 no
C10 C11 . . 1.374(8) no
C10 H7 . . .957 no
C11 C12 . . 1.387(7) no
C11 H8 . . .954 no
C12 C14 . . 1.515(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 O10 2.787(6) 4_555
O1 C10 3.293(6) 3_567
O1 O8 3.464(6) 4_555
O1 C3 3.474(7) 3_667
O1 C2 3.518(7) 3_667
O1 O3 3.593(6) 4_555
O2 O8 2.514(6) 4_555
O2 O11 2.867(5) .
O2 O7 2.980(6) 4_555
O2 C14 3.097(7) 4_555
O2 C4 3.172(7) 4_555
O2 C5 3.485(7) 4_555
O2 N2 3.551(5) .
O3 O9 2.752(6) 1_655
O3 C6 3.535(7) 4_554
O4 O11 2.821(5) 3_657
O4 O4 2.974(8) 3_657
O4 O11 3.117(6) .
O4 C13 3.124(6) 1_655
O4 O5 3.209(5) 1_655
O4 O6 3.254(5) 1_655
O4 O10 3.275(5) .
O4 O10 3.541(6) 3_657
O5 O7 3.180(5) 4_555
O5 C4 3.183(7) 4_455
O5 C14 3.290(6) 4_555
O5 C11 3.327(6) 4_555
O5 C12 3.342(6) 4_555
O5 C3 3.477(7) 4_455
O6 O7 3.191(5) 4_555
O7 O9 2.713(5) 2_556
O7 O11 2.955(5) 4_554
O7 C13 2.973(5) 4_554
O7 C2 3.286(6) .
O7 C8 3.466(5) 4_554
O7 C3 3.509(7) .
O7 C1 3.568(6) .
O8 C6 3.357(7) 4_554
O8 N1 3.404(5) .
O8 C5 3.553(6) .
O9 C10 3.417(7) 4_554
O9 C9 3.423(6) 4_554
O9 C11 3.535(7) 2_546
O10 C7 3.310(6) .
O10 C3 3.518(7) 2_646
O10 C6 3.538(7) 4_554
O11 N1 2.965(5) .
C1 C14 3.390(6) .
C6 C12 3.546(6) .
C7 C13 3.502(7) 1_655
C13 C14 3.385(6) 4_555
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
_geom_hbond_publ_flag
O2 H4 O8 4_555 .99 1.54 2.515(6) 165 yes
O4 H5 O11 3_657 1.05 1.88 2.821(5) 166 yes
O9 H9 O3 1_455 .78 1.98 2.752(6) 172 yes
O9 H10 O7 2_546 .70 2.02 2.713(5) 177 yes
O10 H11 O5 3_557 .96 1.94 2.638(5) 128 yes
O10 H12 O4 . 1.10 2.42 3.117(5) 133 yes
O11 H13 O4 . .81 2.57 2.956(5) 127 yes
O11 H14 O7 4_555 1.01 1.95 2.956(6) 179 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
CD O6 CD O6 . 3_557 3_557 .0000(2) no
CD O6 CD O8 . 3_557 3_557 169.8(2) no
CD O6 CD O9 . 3_557 3_557 93.70(10) no
CD O6 CD O10 . 3_557 3_557 -175.1(2) no
CD O6 CD O11 . 3_557 3_557 -90.20(10) no
CD O6 CD N2 . 3_557 3_557 -1.9(2) no
CD O6 C13 O5 . . . -173.1(4) no
CD O6 C13 C8 . . . 8.2(5) no
CD O6 CD O6 3_557 3_557 . .00000(10) no
CD O6 CD O8 3_557 3_557 3_557 -173.60(10) no
CD O6 CD O9 3_557 3_557 3_557 -82.70(10) no
CD O6 CD O10 3_557 3_557 3_557 10.0(3) no
CD O6 CD O11 3_557 3_557 3_557 83.20(10) no
CD O6 CD N2 3_557 3_557 3_557 178.7(2) no
CD O6 C13 O5 3_557 3_557 3_557 4.1(7) no
CD O6 C13 C8 3_557 3_557 3_557 -177.2(3) no
CD O8 C14 O7 . . . 176.9(3) no
CD O8 C14 C12 . . . -3.7(5) no
CD N2 C8 C9 . . . 176.5(3) no
CD N2 C8 C13 . . . -4.1(5) no
CD N2 C12 C11 . . . -177.3(3) no
CD N2 C12 C14 . . . 2.6(5) no
O1 C6 O2 H4 . . . -7.3 no
O1 C6 C1 N1 . . . 176.4(5) no
O1 C6 C1 C2 . . . -2.7(7) no
O2 C6 C1 N1 . . . -5.4(6) no
O2 C6 C1 C2 . . . 175.6(4) no
O3 C7 O4 H5 . . . 16.8 no
O3 C7 C5 N1 . . . 169.7(5) no
O3 C7 C5 C4 . . . -11.8(7) no
O4 C7 C5 N1 . . . -13.0(6) no
O4 C7 C5 C4 . . . 165.6(5) no
O5 C13 C8 N2 . . . 178.4(4) no
O5 C13 C8 C9 . . . -2.2(6) no
O6 CD O6 CD . 3_557 3_557 -.02(18) no
O6 CD O6 C13 . 3_557 3_557 169.7(4) no
O6 CD O8 C14 . . . 11.5(4) no
O6 CD O9 H9 . . . 47.5 no
O6 CD O9 H10 . . . -79.6 no
O6 CD O10 H11 . . . 54.0 no
O6 CD O10 H12 . . . -57.9 no
O6 CD O11 H13 . . . -150.1 no
O6 CD O11 H14 . . . -19.3 no
O6 CD N2 C8 . . . 5.8(3) no
O6 CD N2 C12 . . . -177.3(4) no
O6 CD O6 CD 3_557 3_557 . .00000(10) no
O6 CD O6 C13 3_557 3_557 3_557 -171.0(4) no
O6 CD O8 C14 3_557 3_557 3_557 -177.7(3) no
O6 CD O9 H9 3_557 3_557 3_557 -116.9 no
O6 CD O9 H10 3_557 3_557 3_557 10.3 no
O6 CD O10 H11 3_557 3_557 3_557 -44.5 no
O6 CD O10 H12 3_557 3_557 3_557 67.4 no
O6 CD O11 H13 3_557 3_557 3_557 -140.1 no
O6 CD O11 H14 3_557 3_557 3_557 89.1 no
O6 CD N2 C8 3_557 3_557 3_557 -3.9(4) no
O6 CD N2 C12 3_557 3_557 3_557 179.2(3) no
O6 C13 C8 N2 . . . -2.8(6) no
O6 C13 C8 C9 . . . 176.6(4) no
O7 C14 C12 N2 . . . -179.7(4) no
O7 C14 C12 C11 . . . .2(7) no
O8 CD O6 C13 . . . -15.4(4) no
O8 CD O6 C13 . 3_557 3_557 .0(5) no
O8 CD O9 H9 . . . -88.3 no
O8 CD O9 H10 . . . 144.6 no
O8 CD O10 H11 . . . -128.7 no
O8 CD O10 H12 . . . 119.4 no
O8 CD O11 H13 . . . -13.8 no
O8 CD O11 H14 . . . 116.9 no
O8 CD N2 C8 . . . 180.0(3) no
O8 CD N2 C12 . . . -3.1(3) no
O8 C14 C12 N2 . . . .9(6) no
O8 C14 C12 C11 . . . -179.2(4) no
O9 CD O6 C13 . . . -106.3(3) no
O9 CD O6 C13 . 3_557 3_557 76.0(4) no
O9 CD O8 C14 . . . 103.0(3) no
O9 CD O10 H11 . . . -39.1 no
O9 CD O10 H12 . . . -151.0 no
O9 CD O11 H13 . . . 123.7 no
O9 CD O11 H14 . . . -105.6 no
O9 CD N2 C8 . . . 93.9(3) no
O9 CD N2 C12 . . . -89.2(3) no
O10 CD O6 C13 . . . 161.0(3) no
O10 CD O6 C13 . 3_557 3_557 -15.1(4) no
O10 CD O8 C14 . . . -166.7(3) no
O10 CD O9 H9 . . . -161.4 no
O10 CD O9 H10 . . . 71.4 no
O10 CD O11 H13 . . . 57.7 no
O10 CD O11 H14 . . . -171.6 no
O10 CD N2 C8 . . . -165.8(3) no
O10 CD N2 C12 . . . 11.1(4) no
O11 CD O6 C13 . . . 87.7(3) no
O11 CD O6 C13 . 3_557 3_557 -100.0(4) no
O11 CD O8 C14 . . . -86.4(3) no
O11 CD O9 H9 . . . 133.3 no
O11 CD O9 H10 . . . 6.1 no
O11 CD O10 H11 . . . 128.1 no
O11 CD O10 H12 . . . 16.2 no
O11 CD N2 C8 . . . -80.1(3) no
O11 CD N2 C12 . . . 96.8(3) no
N1 C1 C2 C3 . . . 1.8(8) no
N1 C1 C2 H1 . . . -178.2 no
N1 C5 C4 C3 . . . .5(8) no
N1 C5 C4 H3 . . . -178.3 no
N2 CD O6 C13 . . . -7.7(3) no
N2 CD O6 C13 . 3_557 3_557 171.7(3) no
N2 CD O8 C14 . . . 3.6(3) no
N2 CD O9 H9 . . . -21.6 no
N2 CD O9 H10 . . . -148.7 no
N2 CD O10 H11 . . . -142.4 no
N2 CD O10 H12 . . . 105.7 no
N2 CD O11 H13 . . . -81.2 no
N2 CD O11 H14 . . . 49.5 no
N2 C8 C9 C10 . . . .8(7) no
N2 C8 C9 H6 . . . -179.8 no
N2 C12 C11 C10 . . . 1.1(7) no
N2 C12 C11 H8 . . . -178.5 no
C1 N1 C5 C4 . . . -.3(7) no
C1 N1 C5 C7 . . . 178.2(4) no
C1 C2 C3 C4 . . . -1.5(8) no
C1 C2 C3 H2 . . . 179.3 no
C1 C6 O2 H4 . . . 174.5 no
C2 C1 N1 C5 . . . -.9(7) no
C2 C3 C4 C5 . . . .5(8) no
C2 C3 C4 H3 . . . 179.2 no
C3 C2 C1 C6 . . . -179.2(5) no
C3 C4 C5 C7 . . . -178.0(5) no
C4 C3 C2 H1 . . . 178.5 no
C5 N1 C1 C6 . . . -179.9(4) no
C5 C4 C3 H2 . . . 179.7 no
C5 C7 O4 H5 . . . -160.4 no
C6 C1 C2 H1 . . . .8 no
C7 C5 C4 H3 . . . 3.3 no
C8 N2 C12 C11 . . . -.4(6) no
C8 N2 C12 C14 . . . 179.5(4) no
C8 C9 C10 C11 . . . -.2(7) no
C8 C9 C10 H7 . . . -179.4 no
C9 C8 N2 C12 . . . -.6(6) no
C9 C10 C11 C12 . . . -.8(7) no
C9 C10 C11 H8 . . . 178.8 no
C10 C9 C8 C13 . . . -178.5(4) no
C10 C11 C12 C14 . . . -178.8(4) no
C11 C10 C9 H6 . . . -179.5 no
C12 N2 C8 C13 . . . 178.8(4) no
C12 C11 C10 H7 . . . 178.4 no
C13 C8 C9 H6 . . . .8 no
C14 C12 C11 H8 . . . 1.6 no
H1 C2 C3 H2 . . . -.7 no
H2 C3 C4 H3 . . . -1.6 no
H6 C9 C10 H7 . . . 1.3 no
H7 C10 C11 H8 . . . -2.0 no
H7 C10 C11 H8 . . . -2.0 no
