#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014298.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_2014298
loop_
_publ_author_name
'Chen, Zi-Lu'
'Zhang, Yu-Zhen'
'Liang, Fu-Pei'
_publ_section_title
;
 A novel nickel(II) coordination polymer incorporating
 1,4-phenylenediacetic acid and 1,10-phenanthroline
;
_journal_coeditor_code           AV1273
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m48
_journal_page_last               m50
_journal_paper_doi               10.1107/S0108270105042575
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni3 (C10 H8 O4)3 (C12 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C54 H40 N4 Ni3 O12 , 2(H2 O)'
_chemical_formula_sum            'C54 H44 N4 Ni3 O14'
_chemical_formula_weight         1149.06
_chemical_name_systematic
;poly[[bis(1,10-phenanthroline)tris(μ₃-1,4-phenylenediacetato)trinickel(II)]
dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                107.126(4)
_cell_angle_beta                 101.059(4)
_cell_angle_gamma                115.803(3)
_cell_formula_units_Z            1
_cell_length_a                   10.708(3)
_cell_length_b                   11.172(3)
_cell_length_c                   12.448(3)
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.774
_cell_measurement_theta_min      2.203
_cell_volume                     1189.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6299
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.8442
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0296P)²+0.6844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3102
_reflns_number_total             4148
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1273.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 0.5000 0.5000 1.0000 0.02372(15) Uani d S 1 . . Ni
Ni2 0.26388(4) 0.42348(4) 0.72300(3) 0.02559(13) Uani d . 1 . . Ni
N1 0.1354(3) 0.5204(3) 0.7334(2) 0.0286(6) Uani d . 1 . . N
N2 0.0885(3) 0.2830(3) 0.5572(2) 0.0297(6) Uani d . 1 . . N
O1 0.4903(2) 0.3409(2) 0.85126(19) 0.0305(5) Uani d . 1 . . O
O2 0.3798(2) 0.3326(2) 0.67459(19) 0.0340(5) Uani d . 1 . . O
O3 1.2841(2) 0.3732(2) 0.97944(19) 0.0328(5) Uani d . 1 . . O
O4 1.1469(2) 0.2806(2) 0.7831(2) 0.0352(6) Uani d . 1 . . O
O5 0.4366(2) 0.5854(2) 0.88518(18) 0.0258(5) Uani d . 1 . . O
O6 0.4473(2) 0.6300(2) 0.7267(2) 0.0379(6) Uani d . 1 . . O
O7 0.3489(4) 0.3213(6) 0.4110(4) 0.1086(14) Uani d D 1 . . O
H28 0.421(5) 0.398(4) 0.417(6) 0.130 Uiso d D 1 . . H
H29 0.391(6) 0.309(7) 0.468(4) 0.130 Uiso d D 1 . . H
C1 0.6585(3) 0.2249(4) 0.7380(3) 0.0315(8) Uani d . 1 . . C
C2 0.7634(4) 0.3260(4) 0.8531(3) 0.0357(8) Uani d . 1 . . C
H2 0.7567 0.4053 0.8958 0.043 Uiso calc R 1 . . H
C3 0.8782(3) 0.3099(4) 0.9051(3) 0.0352(8) Uani d . 1 . . C
H3 0.9474 0.3789 0.9826 0.042 Uiso calc R 1 . . H
C4 0.8928(3) 0.1943(4) 0.8450(3) 0.0312(8) Uani d . 1 . . C
C5 0.7887(4) 0.0938(4) 0.7308(3) 0.0393(9) Uani d . 1 . . C
H5 0.7957 0.0146 0.6883 0.047 Uiso calc R 1 . . H
C6 0.6738(4) 0.1090(4) 0.6784(3) 0.0405(9) Uani d . 1 . . C
H6 0.6048 0.0395 0.6010 0.049 Uiso calc R 1 . . H
C7 0.4650(3) 0.3118(3) 0.7418(3) 0.0270(7) Uani d . 1 . . C
C8 0.5361(4) 0.2406(5) 0.6732(3) 0.0476(10) Uani d . 1 . . C
H8A 0.4560 0.1427 0.6141 0.057 Uiso calc R 1 . . H
H8B 0.5755 0.2956 0.6279 0.057 Uiso calc R 1 . . H
C9 1.1657(3) 0.2905(3) 0.8883(3) 0.0261(7) Uani d . 1 . . C
C10 1.0257(3) 0.1877(4) 0.9033(3) 0.0329(8) Uani d . 1 . . C
H10A 1.0036 0.0877 0.8666 0.039 Uiso calc R 1 . . H
H10B 1.0442 0.2152 0.9888 0.039 Uiso calc R 1 . . H
C11 0.5667(3) 0.9196(3) 0.9634(3) 0.0320(8) Uani d . 1 . . C
C12 0.5504(4) 1.0050(3) 0.9066(3) 0.0345(8) Uani d . 1 . . C
H12 0.5845 1.0091 0.8436 0.041 Uiso calc R 1 . . H
C13 0.4844(3) 1.0839(3) 0.9425(3) 0.0352(8) Uani d . 1 . . C
H13 0.4741 1.1401 0.9031 0.042 Uiso calc R 1 . . H
C14 0.5005(3) 0.6704(3) 0.8378(3) 0.0286(7) Uani d . 1 . . C
C15 0.6301(4) 0.8256(4) 0.9188(3) 0.0393(9) Uani d . 1 . . C
H15A 0.6900 0.8634 0.8740 0.047 Uiso calc R 1 . . H
H15B 0.6932 0.8267 0.9869 0.047 Uiso calc R 1 . . H
C16 0.1648(4) 0.6443(4) 0.8179(3) 0.0403(9) Uani d . 1 . . C
H16 0.2527 0.6975 0.8856 0.048 Uiso calc R 1 . . H
C17 0.0699(4) 0.6986(4) 0.8098(3) 0.0451(10) Uani d . 1 . . C
H17 0.0961 0.7872 0.8703 0.054 Uiso calc R 1 . . H
C18 -0.0607(4) 0.6216(4) 0.7132(3) 0.0444(10) Uani d . 1 . . C
H18 -0.1254 0.6562 0.7077 0.053 Uiso calc R 1 . . H
C19 -0.0970(4) 0.4901(4) 0.6223(3) 0.0350(8) Uani d . 1 . . C
C20 0.0062(3) 0.4446(3) 0.6356(3) 0.0287(7) Uani d . 1 . . C
C21 -0.0216(3) 0.3136(3) 0.5427(3) 0.0298(8) Uani d . 1 . . C
C22 -0.1574(4) 0.2247(4) 0.4439(3) 0.0400(9) Uani d . 1 . . C
C23 -0.1807(4) 0.0941(4) 0.3606(3) 0.0518(11) Uani d . 1 . . C
H23 -0.2700 0.0303 0.2939 0.062 Uiso calc R 1 . . H
C24 -0.0727(4) 0.0602(4) 0.3772(3) 0.0493(10) Uani d . 1 . . C
H24 -0.0887 -0.0278 0.3236 0.059 Uiso calc R 1 . . H
C25 0.0622(4) 0.1596(4) 0.4758(3) 0.0405(9) Uani d . 1 . . C
H25 0.1370 0.1377 0.4844 0.049 Uiso calc R 1 . . H
C26 -0.2317(4) 0.4003(4) 0.5159(3) 0.0454(10) Uani d . 1 . . C
H26 -0.2995 0.4306 0.5046 0.054 Uiso calc R 1 . . H
C27 -0.2613(4) 0.2733(4) 0.4327(4) 0.0478(10) Uani d . 1 . . C
H27 -0.3512 0.2156 0.3664 0.057 Uiso calc R 1 . . H
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O3 Ni1 O3 1_455 2_767 180 y
O3 Ni1 O5 1_455 . 90.90(8) y
O3 Ni1 O5 2_767 . 89.10(8) ?
O3 Ni1 O5 1_455 2_667 89.10(8) ?
O3 Ni1 O5 2_767 2_667 90.90(8) ?
O5 Ni1 O5 . 2_667 180 y
O3 Ni1 O1 1_455 . 94.73(9) ?
O3 Ni1 O1 2_767 . 85.27(8) ?
O5 Ni1 O1 . . 89.45(8) ?
O5 Ni1 O1 2_667 . 90.55(8) ?
O3 Ni1 O1 1_455 2_667 85.27(9) y
O3 Ni1 O1 2_767 2_667 94.73(9) y
O5 Ni1 O1 . 2_667 90.55(8) y
O5 Ni1 O1 2_667 2_667 89.45(8) y
O1 Ni1 O1 . 2_667 180 y
O2 Ni2 O4 . 1_455 96.62(10) y
O2 Ni2 O5 . . 93.60(9) y
O4 Ni2 O5 1_455 . 99.08(9) y
O2 Ni2 N2 . . 91.37(10) y
O4 Ni2 N2 1_455 . 85.83(10) y
O5 Ni2 N2 . . 172.56(9) y
O2 Ni2 N1 . . 166.22(9) y
O4 Ni2 N1 1_455 . 93.07(10) y
O5 Ni2 N1 . . 94.51(9) y
N2 Ni2 N1 . . 79.57(10) y
O2 Ni2 O6 . . 85.80(9) y
O4 Ni2 O6 1_455 . 159.39(9) y
O5 Ni2 O6 . . 60.31(8) y
N2 Ni2 O6 . . 114.64(10) y
N1 Ni2 O6 . . 88.57(10) y
C16 N1 C20 . . 117.4(3) ?
C16 N1 Ni2 . . 129.6(2) ?
C20 N1 Ni2 . . 113.0(2) ?
C25 N2 C21 . . 117.7(3) ?
C25 N2 Ni2 . . 128.0(2) ?
C21 N2 Ni2 . . 113.4(2) ?
C7 O1 Ni1 . . 136.1(2) ?
C7 O2 Ni2 . . 126.9(2) ?
C9 O3 Ni1 . 1_655 132.4(2) ?
C9 O4 Ni2 . 1_655 130.7(2) ?
C14 O5 Ni2 . . 93.97(18) ?
C14 O5 Ni1 . . 136.82(19) ?
Ni2 O5 Ni1 . . 112.86(10) ?
C14 O6 Ni2 . . 85.8(2) ?
H28 O7 H29 . . 100(5) ?
C2 C1 C6 . . 117.3(3) ?
C2 C1 C8 . . 123.2(3) ?
C6 C1 C8 . . 119.4(3) ?
C1 C2 C3 . . 120.5(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 C2 . . 121.8(3) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C5 C4 C3 . . 117.8(3) ?
C5 C4 C10 . . 122.7(3) ?
C3 C4 C10 . . 119.4(3) ?
C4 C5 C6 . . 120.7(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C5 C6 C1 . . 121.9(3) ?
C5 C6 H6 . . 119.1 ?
C1 C6 H6 . . 119.1 ?
O1 C7 O2 . . 126.7(3) ?
O1 C7 C8 . . 121.2(3) ?
O2 C7 C8 . . 112.1(3) ?
C1 C8 C7 . . 121.5(3) ?
C1 C8 H8A . . 106.9 ?
C7 C8 H8A . . 106.9 ?
C1 C8 H8B . . 106.9 ?
C7 C8 H8B . . 106.9 ?
H8A C8 H8B . . 106.7 ?
O3 C9 O4 . . 127.3(3) ?
O3 C9 C10 . . 118.1(3) ?
O4 C9 C10 . . 114.6(3) ?
C4 C10 C9 . . 111.4(3) ?
C4 C10 H10A . . 109.3 ?
C9 C10 H10A . . 109.3 ?
C4 C10 H10B . . 109.3 ?
C9 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C13 C11 C12 2_677 . 118.4(3) ?
C13 C11 C15 2_677 . 120.7(3) ?
C12 C11 C15 . . 120.8(3) ?
C13 C12 C11 . . 120.9(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C11 . 2_677 120.7(3) ?
C12 C13 H13 . . 119.6 ?
C11 C13 H13 2_677 . 119.6 ?
O6 C14 O5 . . 119.9(3) ?
O6 C14 C15 . . 120.2(3) ?
O5 C14 C15 . . 119.6(3) ?
C14 C15 C11 . . 107.9(3) ?
C14 C15 H15A . . 110.1 ?
C11 C15 H15A . . 110.1 ?
C14 C15 H15B . . 110.1 ?
C11 C15 H15B . . 110.1 ?
H15A C15 H15B . . 108.4 ?
N1 C16 C17 . . 123.1(3) ?
N1 C16 H16 . . 118.5 ?
C17 C16 H16 . . 118.5 ?
C18 C17 C16 . . 119.7(3) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C19 . . 119.4(3) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C18 C19 C20 . . 117.5(3) ?
C18 C19 C26 . . 124.0(3) ?
C20 C19 C26 . . 118.5(3) ?
N1 C20 C19 . . 123.0(3) ?
N1 C20 C21 . . 116.8(3) ?
C19 C20 C21 . . 120.2(3) ?
N2 C21 C22 . . 123.5(3) ?
N2 C21 C20 . . 116.8(3) ?
C22 C21 C20 . . 119.7(3) ?
C21 C22 C23 . . 116.6(3) ?
C21 C22 C27 . . 118.8(3) ?
C23 C22 C27 . . 124.5(3) ?
C24 C23 C22 . . 120.0(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 119.0(3) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
N2 C25 C24 . . 123.0(3) ?
N2 C25 H25 . . 118.5 ?
C24 C25 H25 . . 118.5 ?
C27 C26 C19 . . 121.1(3) ?
C27 C26 H26 . . 119.4 ?
C19 C26 H26 . . 119.4 ?
C26 C27 C22 . . 121.5(3) ?
C26 C27 H27 . . 119.3 ?
C22 C27 H27 . . 119.3 ?
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
Ni1 O3 1_455 2.031(2) y
Ni1 O3 2_767 2.031(2) y
Ni1 O5 . 2.099(2) y
Ni1 O5 2_667 2.099(2) y
Ni1 O1 . 2.104(2) y
Ni1 O1 2_667 2.104(2) y
Ni2 O2 . 1.990(2) y
Ni2 O4 1_455 1.999(2) y
Ni2 O5 . 2.067(2) y
Ni2 N2 . 2.071(3) y
Ni2 N1 . 2.089(3) y
Ni2 O6 . 2.268(2) y
N1 C16 . 1.326(4) ?
N1 C20 . 1.357(4) ?
N2 C25 . 1.319(4) ?
N2 C21 . 1.357(4) ?
O1 C7 . 1.248(4) ?
O2 C7 . 1.262(4) ?
O3 C9 . 1.248(4) ?
O3 Ni1 1_655 2.031(2) ?
O4 C9 . 1.250(4) ?
O4 Ni2 1_655 1.999(2) ?
O5 C14 . 1.279(4) ?
O6 C14 . 1.244(4) ?
O7 H28 . 0.84(5) ?
O7 H29 . 0.85(6) ?
C1 C2 . 1.384(4) ?
C1 C6 . 1.385(4) ?
C1 C8 . 1.509(4) ?
C2 C3 . 1.386(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.373(5) ?
C4 C10 . 1.511(4) ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.523(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.528(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C13 2_677 1.389(5) ?
C11 C12 . 1.392(4) ?
C11 C15 . 1.515(5) ?
C12 C13 . 1.381(5) ?
C12 H12 . 0.9300 ?
C13 C11 2_677 1.389(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.513(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.393(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.357(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.395(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.406(4) ?
C19 C26 . 1.437(5) ?
C20 C21 . 1.435(4) ?
C21 C22 . 1.397(4) ?
C22 C23 . 1.399(5) ?
C22 C27 . 1.437(5) ?
C23 C24 . 1.364(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.395(5) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C27 . 1.342(5) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
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
O7 H28 O6 2_666 0.84(5) 2.51(6) 2.990(5) 117(5) y
O7 H29 O2 . 0.85(6) 2.54(5) 3.193(5) 135(6) y
