#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102671.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_8102671
loop_
_publ_author_name
'Chun-Sen Liu'
'Min Hu'
_publ_section_title
;
 Crystal structure of
 triaqua(4,4'-azopyridine-k2N,N')-(2,3-naphthalenedicarboxylato)cobalt(II)
 monohydrate, Co(H2O)3(C12O4H6)(C10N4H8) · H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C22 H22 Co N4 O8'
_chemical_formula_weight         529.37
_chemical_name_systematic
; 
triaqua-(4,4'-azopyridine-κ²N,N') cobalt (II)
2,3-naphthalenedicarboxylate monohydrate, [Co(C₁₂O₄H₆) (C₁₀N₄H₈)
(H₂O)₃] [H₂O]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-02-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.618(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2100(3)
_cell_length_b                   10.6200(3)
_cell_length_c                   25.4621(7)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2205
_cell_measurement_theta_min      3.0665
_cell_volume                     2219.92(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.8447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3051
_reflns_number_total             3904
_reflns_threshold_expression     i>2sigma(I)
_cod_data_source_file            1267-2928.cff
_cod_data_source_block           2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.64163(4) 0.29556(2) 0.527949(11) 0.01983(10) Uani 1 1 d . . .
C1A C 0.2819(3) 0.29109(18) 0.57434(8) 0.0219(5) Uani 1 1 d . . .
C2A C 0.3082(3) 0.20960(18) 0.62229(8) 0.0206(5) Uani 1 1 d . . .
C3A C 0.3662(3) 0.2652(2) 0.66700(9) 0.0274(5) Uani 1 1 d . . .
H3AA H 0.3954 0.3497 0.6660 0.033 Uiso 1 1 calc R . .
C4A C 0.3832(3) 0.1988(2) 0.71462(9) 0.0312(6) Uani 1 1 d . . .
C5A C 0.4421(3) 0.2554(3) 0.76159(10) 0.0441(7) Uani 1 1 d . . .
H5AA H 0.4709 0.3401 0.7617 0.053 Uiso 1 1 calc R . .
C6A C 0.4569(4) 0.1857(3) 0.80691(11) 0.0527(8) Uani 1 1 d . . .
H6AA H 0.4947 0.2239 0.8376 0.063 Uiso 1 1 calc R . .
C7A C 0.4157(4) 0.0584(3) 0.80731(10) 0.0515(8) Uani 1 1 d . . .
H7AA H 0.4268 0.0121 0.8382 0.062 Uiso 1 1 calc R . .
C8A C 0.3601(3) 0.0021(3) 0.76332(10) 0.0443(7) Uani 1 1 d . . .
H8AA H 0.3349 -0.0833 0.7641 0.053 Uiso 1 1 calc R . .
C9A C 0.3391(3) 0.0703(2) 0.71580(9) 0.0311(6) Uani 1 1 d . . .
C10A C 0.2779(3) 0.0144(2) 0.66948(9) 0.0306(6) Uani 1 1 d . . .
H10A H 0.2480 -0.0700 0.6701 0.037 Uiso 1 1 calc R . .
C11A C 0.2611(3) 0.08055(19) 0.62355(8) 0.0232(5) Uani 1 1 d . . .
C12A C 0.2091(3) 0.0106(2) 0.57499(8) 0.0261(5) Uani 1 1 d . . .
C13A C 0.8236(3) 0.1851(2) 0.62185(9) 0.0348(6) Uani 1 1 d . . .
H13A H 0.8437 0.1231 0.5969 0.042 Uiso 1 1 calc R . .
C14A C 0.8708(3) 0.1631(3) 0.67305(10) 0.0416(7) Uani 1 1 d . . .
H14A H 0.9208 0.0877 0.6824 0.050 Uiso 1 1 calc R . .
C15A C 0.8427(3) 0.2542(3) 0.71004(10) 0.0373(6) Uani 1 1 d . . .
C16A C 0.7716(3) 0.3670(2) 0.69436(9) 0.0378(6) Uani 1 1 d . . .
H16A H 0.7540 0.4314 0.7184 0.045 Uiso 1 1 calc R . .
C17A C 0.7279(3) 0.3810(2) 0.64238(9) 0.0304(6) Uani 1 1 d . . .
H17A H 0.6805 0.4566 0.6319 0.036 Uiso 1 1 calc R . .
C18A C 0.9125(3) 0.2613(2) 0.84785(9) 0.0318(6) Uani 1 1 d . . .
C19A C 0.8312(3) 0.3059(2) 0.89082(9) 0.0354(6) Uani 1 1 d . . .
H19A H 0.7358 0.3523 0.8868 0.043 Uiso 1 1 calc R . .
C20A C 0.8944(3) 0.2803(2) 0.94015(9) 0.0307(6) Uani 1 1 d . . .
H20A H 0.8368 0.3078 0.9692 0.037 Uiso 1 1 calc R . .
C21A C 1.1102(3) 0.1747(2) 0.90587(9) 0.0339(6) Uani 1 1 d . . .
H21A H 1.2063 0.1295 0.9107 0.041 Uiso 1 1 calc R . .
C22A C 1.0539(3) 0.1934(2) 0.85547(9) 0.0391(6) Uani 1 1 d . . .
H22A H 1.1102 0.1609 0.8270 0.047 Uiso 1 1 calc R . .
N1A N 0.7502(2) 0.29165(16) 0.60614(7) 0.0254(4) Uani 1 1 d . . .
N2A N 1.0342(2) 0.21796(16) 0.94835(7) 0.0260(4) Uani 1 1 d . . .
N3A N 0.8974(3) 0.2224(2) 0.76248(9) 0.0473(6) Uani 1 1 d . . .
N4A N 0.8491(3) 0.2956(2) 0.79650(8) 0.0413(5) Uani 1 1 d . . .
O1A O 0.40467(19) 0.34449(13) 0.55414(6) 0.0253(4) Uani 1 1 d . . .
O2A O 0.1392(2) 0.30937(14) 0.55944(7) 0.0346(4) Uani 1 1 d . . .
O3A O 0.2808(2) 0.04227(14) 0.53320(6) 0.0317(4) Uani 1 1 d . . .
O4A O 0.1063(2) -0.07504(15) 0.57856(7) 0.0436(5) Uani 1 1 d . . .
O5A O 0.6946(2) 0.48125(13) 0.51982(6) 0.0301(4) Uani 1 1 d . . .
H1WA H 0.6620 0.5348 0.4972 0.036 Uiso 1 1 d R . .
H2WA H 0.7805 0.5118 0.5337 0.036 Uiso 1 1 d R . .
O6A O 0.5978(2) 0.10749(13) 0.53924(6) 0.0272(4) Uani 1 1 d . . .
H3WA H 0.4986 0.0848 0.5379 0.033 Uiso 1 1 d R . .
H4WA H 0.6403 0.0593 0.5165 0.033 Uiso 1 1 d R . .
O7A O 0.87546(19) 0.24683(14) 0.49646(6) 0.0277(4) Uani 1 1 d . . .
H5WA H 0.9589 0.2457 0.5165 0.033 Uiso 1 1 d R . .
H6WA H 0.8910 0.1869 0.4750 0.033 Uiso 1 1 d R . .
O8A O 0.0176(2) 0.45445(15) 0.43691(6) 0.0366(4) Uani 1 1 d . . .
H7WA H -0.0231 0.3980 0.4565 0.044 Uiso 1 1 d R . .
H8WA H -0.0452 0.5168 0.4418 0.044 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
O5A Co1A O6A 176.88(6) . . ?
O5A Co1A O1A 89.56(6) . . ?
O6A Co1A O1A 91.81(6) . . ?
O5A Co1A O7A 90.15(6) . . ?
O6A Co1A O7A 88.65(6) . . ?
O1A Co1A O7A 176.39(6) . . ?
O5A Co1A N1A 91.47(6) . . ?
O6A Co1A N1A 85.63(6) . . ?
O1A Co1A N1A 94.87(7) . . ?
O7A Co1A N1A 88.74(7) . . ?
O5A Co1A N2A 93.07(6) . 4_565 ?
O6A Co1A N2A 89.80(6) . 4_565 ?
O1A Co1A N2A 86.92(7) . 4_565 ?
O7A Co1A N2A 89.50(7) . 4_565 ?
N1A Co1A N2A 175.13(7) . 4_565 ?
O2A C1A O1A 123.8(2) . . ?
O2A C1A C2A 117.5(2) . . ?
O1A C1A C2A 118.4(2) . . ?
C3A C2A C11A 119.3(2) . . ?
C3A C2A C1A 118.20(18) . . ?
C11A C2A C1A 122.21(18) . . ?
C2A C3A C4A 122.2(2) . . ?
C2A C3A H3AA 118.9 . . ?
C4A C3A H3AA 118.9 . . ?
C3A C4A C9A 118.6(2) . . ?
C3A C4A C5A 123.0(2) . . ?
C9A C4A C5A 118.4(2) . . ?
C6A C5A C4A 120.4(3) . . ?
C6A C5A H5AA 119.8 . . ?
C4A C5A H5AA 119.8 . . ?
C5A C6A C7A 120.6(3) . . ?
C5A C6A H6AA 119.7 . . ?
C7A C6A H6AA 119.7 . . ?
C8A C7A C6A 120.4(3) . . ?
C8A C7A H7AA 119.8 . . ?
C6A C7A H7AA 119.8 . . ?
C7A C8A C9A 121.3(3) . . ?
C7A C8A H8AA 119.3 . . ?
C9A C8A H8AA 119.3 . . ?
C10A C9A C4A 118.6(2) . . ?
C10A C9A C8A 122.5(2) . . ?
C4A C9A C8A 118.9(2) . . ?
C11A C10A C9A 122.0(2) . . ?
C11A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C10A C11A C2A 119.2(2) . . ?
C10A C11A C12A 118.35(19) . . ?
C2A C11A C12A 122.17(19) . . ?
O4A C12A O3A 125.2(2) . . ?
O4A C12A C11A 119.2(2) . . ?
O3A C12A C11A 115.49(19) . . ?
N1A C13A C14A 123.1(2) . . ?
N1A C13A H13A 118.4 . . ?
C14A C13A H13A 118.4 . . ?
C15A C14A C13A 118.9(2) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 119.0(2) . . ?
C14A C15A N3A 114.6(2) . . ?
C16A C15A N3A 126.4(2) . . ?
C17A C16A C15A 118.3(2) . . ?
C17A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
N1A C17A C16A 123.4(2) . . ?
N1A C17A H17A 118.3 . . ?
C16A C17A H17A 118.3 . . ?
C19A C18A C22A 119.0(2) . . ?
C19A C18A N4A 117.4(2) . . ?
C22A C18A N4A 123.5(2) . . ?
C18A C19A C20A 118.4(2) . . ?
C18A C19A H19A 120.8 . . ?
C20A C19A H19A 120.8 . . ?
N2A C20A C19A 123.5(2) . . ?
N2A C20A H20A 118.2 . . ?
C19A C20A H20A 118.2 . . ?
N2A C21A C22A 123.5(2) . . ?
N2A C21A H21A 118.3 . . ?
C22A C21A H21A 118.3 . . ?
C21A C22A C18A 118.8(2) . . ?
C21A C22A H22A 120.6 . . ?
C18A C22A H22A 120.6 . . ?
C17A N1A C13A 117.2(2) . . ?
C17A N1A Co1A 124.11(15) . . ?
C13A N1A Co1A 117.91(15) . . ?
C21A N2A C20A 116.78(19) . . ?
C21A N2A Co1A 122.41(16) . 4_666 ?
C20A N2A Co1A 120.57(15) . 4_666 ?
N4A N3A C15A 113.7(2) . . ?
N3A N4A C18A 111.1(2) . . ?
C1A O1A Co1A 138.60(13) . . ?
Co1A O5A H1WA 130.7 . . ?
Co1A O5A H2WA 120.4 . . ?
H1WA O5A H2WA 106.3 . . ?
Co1A O6A H3WA 116.1 . . ?
Co1A O6A H4WA 114.7 . . ?
H3WA O6A H4WA 101.6 . . ?
Co1A O7A H5WA 119.7 . . ?
Co1A O7A H6WA 124.1 . . ?
H5WA O7A H6WA 104.5 . . ?
H7WA O8A H8WA 102.7 . . ?
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
Co1A O5A 2.0304(14) . ?
Co1A O6A 2.0502(14) . ?
Co1A O1A 2.1278(16) . ?
Co1A O7A 2.1516(16) . ?
Co1A N1A 2.1728(18) . ?
Co1A N2A 2.2062(18) 4_565 ?
C1A O2A 1.243(3) . ?
C1A O1A 1.270(3) . ?
C1A C2A 1.510(3) . ?
C2A C3A 1.364(3) . ?
C2A C11A 1.425(3) . ?
C3A C4A 1.408(3) . ?
C3A H3AA 0.9300 . ?
C4A C9A 1.413(3) . ?
C4A C5A 1.418(3) . ?
C5A C6A 1.375(4) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.393(4) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.345(4) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.419(3) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.408(3) . ?
C10A C11A 1.370(3) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.500(3) . ?
C12A O4A 1.245(3) . ?
C12A O3A 1.267(3) . ?
C13A N1A 1.341(3) . ?
C13A C14A 1.376(3) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.371(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.390(4) . ?
C15A N3A 1.444(3) . ?
C16A C17A 1.375(3) . ?
C16A H16A 0.9300 . ?
C17A N1A 1.338(3) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.372(3) . ?
C18A C22A 1.379(4) . ?
C18A N4A 1.449(3) . ?
C19A C20A 1.381(3) . ?
C19A H19A 0.9300 . ?
C20A N2A 1.340(3) . ?
C20A H20A 0.9300 . ?
C21A N2A 1.336(3) . ?
C21A C22A 1.374(3) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
N2A Co1A 2.2062(18) 4_666 ?
N3A N4A 1.233(3) . ?
O5A H1WA 0.8499 . ?
O5A H2WA 0.8500 . ?
O6A H3WA 0.8500 . ?
O6A H4WA 0.8500 . ?
O7A H5WA 0.8500 . ?
O7A H6WA 0.8500 . ?
O8A H7WA 0.8500 . ?
O8A H8WA 0.8500 . ?
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
O2A C1A C2A C3A -111.6(2) . . . . ?
O1A C1A C2A C3A 63.0(3) . . . . ?
O2A C1A C2A C11A 62.6(3) . . . . ?
O1A C1A C2A C11A -122.7(2) . . . . ?
C11A C2A C3A C4A 0.8(4) . . . . ?
C1A C2A C3A C4A 175.2(2) . . . . ?
C2A C3A C4A C9A 0.2(4) . . . . ?
C2A C3A C4A C5A -179.5(2) . . . . ?
C3A C4A C5A C6A -179.7(3) . . . . ?
C9A C4A C5A C6A 0.6(4) . . . . ?
C4A C5A C6A C7A 0.6(4) . . . . ?
C5A C6A C7A C8A -0.3(5) . . . . ?
C6A C7A C8A C9A -1.1(4) . . . . ?
C3A C4A C9A C10A -0.8(4) . . . . ?
C5A C4A C9A C10A 178.9(2) . . . . ?
C3A C4A C9A C8A 178.3(2) . . . . ?
C5A C4A C9A C8A -1.9(4) . . . . ?
C7A C8A C9A C10A -178.6(3) . . . . ?
C7A C8A C9A C4A 2.2(4) . . . . ?
C4A C9A C10A C11A 0.4(4) . . . . ?
C8A C9A C10A C11A -178.7(2) . . . . ?
C9A C10A C11A C2A 0.6(4) . . . . ?
C9A C10A C11A C12A 174.6(2) . . . . ?
C3A C2A C11A C10A -1.2(3) . . . . ?
C1A C2A C11A C10A -175.4(2) . . . . ?
C3A C2A C11A C12A -175.0(2) . . . . ?
C1A C2A C11A C12A 10.9(3) . . . . ?
C10A C11A C12A O4A 37.8(3) . . . . ?
C2A C11A C12A O4A -148.4(2) . . . . ?
C10A C11A C12A O3A -139.6(2) . . . . ?
C2A C11A C12A O3A 34.2(3) . . . . ?
N1A C13A C14A C15A -0.4(4) . . . . ?
C13A C14A C15A C16A -1.7(4) . . . . ?
C13A C14A C15A N3A -179.7(2) . . . . ?
C14A C15A C16A C17A 1.9(4) . . . . ?
N3A C15A C16A C17A 179.6(3) . . . . ?
C15A C16A C17A N1A 0.1(4) . . . . ?
C22A C18A C19A C20A -0.3(4) . . . . ?
N4A C18A C19A C20A -176.5(2) . . . . ?
C18A C19A C20A N2A 2.5(4) . . . . ?
N2A C21A C22A C18A 0.6(4) . . . . ?
C19A C18A C22A C21A -1.2(4) . . . . ?
N4A C18A C22A C21A 174.8(2) . . . . ?
C16A C17A N1A C13A -2.1(4) . . . . ?
C16A C17A N1A Co1A 167.58(19) . . . . ?
C14A C13A N1A C17A 2.3(4) . . . . ?
C14A C13A N1A Co1A -168.1(2) . . . . ?
O5A Co1A N1A C17A 43.31(19) . . . . ?
O6A Co1A N1A C17A -137.83(19) . . . . ?
O1A Co1A N1A C17A -46.38(19) . . . . ?
O7A Co1A N1A C17A 133.43(18) . . . . ?
N2A Co1A N1A C17A -157.7(8) 4_565 . . . ?
O5A Co1A N1A C13A -147.08(18) . . . . ?
O6A Co1A N1A C13A 31.77(18) . . . . ?
O1A Co1A N1A C13A 123.23(17) . . . . ?
O7A Co1A N1A C13A -56.97(18) . . . . ?
N2A Co1A N1A C13A 11.9(10) 4_565 . . . ?
C22A C21A N2A C20A 1.4(4) . . . . ?
C22A C21A N2A Co1A -173.08(19) . . . 4_666 ?
C19A C20A N2A C21A -3.0(3) . . . . ?
C19A C20A N2A Co1A 171.59(18) . . . 4_666 ?
C14A C15A N3A N4A -169.2(3) . . . . ?
C16A C15A N3A N4A 13.0(4) . . . . ?
C15A N3A N4A C18A -178.0(2) . . . . ?
C19A C18A N4A N3A -159.4(2) . . . . ?
C22A C18A N4A N3A 24.6(4) . . . . ?
O2A C1A O1A Co1A -134.80(19) . . . . ?
C2A C1A O1A Co1A 50.9(3) . . . . ?
O5A Co1A O1A C1A -170.6(2) . . . . ?
O6A Co1A O1A C1A 6.6(2) . . . . ?
O7A Co1A O1A C1A 103.9(9) . . . . ?
N1A Co1A O1A C1A -79.2(2) . . . . ?
N2A Co1A O1A C1A 96.3(2) 4_565 . . . ?
