#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211458.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_7211458
loop_
_publ_author_name
'Muddassir, Mohd.'
'Song, Xiao-Jiao'
'Chen, Ying'
'Cao, Fan'
'Wei, Rong-Min'
'Song, You'
_publ_section_title
;
 Ion-induced diversity in structure and magnetic properties of
 hexacyanometalate--lanthanide bimetallic assemblies
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10541
_journal_paper_doi               10.1039/c3ce41704b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C50 H66 Co2 Ho2 N20 O15'
_chemical_formula_weight         1634.95
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                93.782(4)
_cell_angle_beta                 111.077(2)
_cell_angle_gamma                102.158(3)
_cell_formula_units_Z            1
_cell_length_a                   10.179(2)
_cell_length_b                   13.196(3)
_cell_length_c                   13.425(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.580
_cell_measurement_theta_min      2.466
_cell_volume                     1624.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  0.7158
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            whitish-red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5273
_reflns_number_total             5621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41704b.txt
_cod_data_source_block           4-hoco
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1684(5) 0.5363(4) 0.6213(4) 0.0211(10) Uani 1 1 d . . .
H1 H 0.1576 0.4827 0.6616 0.025 Uiso 1 1 calc R . .
C2 C 0.1852(6) 0.5128(5) 0.5253(4) 0.0300(12) Uani 1 1 d . . .
H2 H 0.1879 0.4455 0.5024 0.036 Uiso 1 1 calc R . .
C3 C 0.1978(6) 0.5928(5) 0.4636(4) 0.0349(14) Uani 1 1 d . . .
H3 H 0.2074 0.5793 0.3980 0.042 Uiso 1 1 calc R . .
C4 C 0.1960(6) 0.6888(5) 0.5000(4) 0.0309(12) Uani 1 1 d . . .
H4 H 0.2019 0.7421 0.4586 0.037 Uiso 1 1 calc R . .
C5 C 0.1854(5) 0.7099(4) 0.5986(4) 0.0226(10) Uani 1 1 d . . .
C6 C 0.1958(6) 0.8189(4) 0.6464(4) 0.0258(11) Uani 1 1 d . . .
C7 C 0.1752(6) 0.8989(5) 0.5831(5) 0.0342(13) Uani 1 1 d . . .
H7 H 0.1549 0.8873 0.5094 0.041 Uiso 1 1 calc R . .
C8 C 0.1867(7) 0.9963(5) 0.6358(5) 0.0385(14) Uani 1 1 d . . .
H8 H 0.1710 1.0510 0.5964 0.046 Uiso 1 1 calc R . .
C9 C 0.2200(6) 1.0131(5) 0.7428(5) 0.0324(13) Uani 1 1 d . . .
H9 H 0.2273 1.0788 0.7772 0.039 Uiso 1 1 calc R . .
C10 C 0.2437(6) 0.9310(4) 0.8018(4) 0.0245(11) Uani 1 1 d . . .
C11 C 0.2925(6) 0.9434(4) 0.9215(4) 0.0225(10) Uani 1 1 d . . .
C12 C 0.3344(6) 1.0409(4) 0.9856(5) 0.0321(13) Uani 1 1 d . . .
H12 H 0.3271 1.1012 0.9540 0.038 Uiso 1 1 calc R . .
C13 C 0.3866(6) 1.0470(5) 1.0959(5) 0.0351(14) Uani 1 1 d . . .
H13 H 0.4171 1.1114 1.1404 0.042 Uiso 1 1 calc R . .
C14 C 0.3927(6) 0.9564(4) 1.1389(5) 0.0318(13) Uani 1 1 d . . .
H14 H 0.4265 0.9589 1.2135 0.038 Uiso 1 1 calc R . .
C15 C 0.3497(6) 0.8628(4) 1.0734(4) 0.0270(12) Uani 1 1 d . . .
H15 H 0.3550 0.8023 1.1048 0.032 Uiso 1 1 calc R . .
C16 C 0.0434(5) 0.4109(4) 0.8235(3) 0.0154(9) Uani 1 1 d . . .
C17 C -0.1923(5) 0.2444(4) 0.7440(4) 0.0187(10) Uani 1 1 d . . .
C18 C -0.0264(5) 0.1222(4) 0.8444(4) 0.0176(10) Uani 1 1 d . . .
C19 C 0.2032(5) 0.2870(4) 0.9314(4) 0.0168(10) Uani 1 1 d . . .
C20 C -0.0367(5) 0.2961(4) 0.9566(4) 0.0162(9) Uani 1 1 d . . .
C21 C 0.0634(5) 0.2459(4) 0.7151(4) 0.0180(10) Uani 1 1 d . . .
C22 C 0.2972(6) 0.5675(4) 1.0635(4) 0.0226(11) Uani 1 1 d . . .
H22 H 0.2022 0.5265 1.0395 0.027 Uiso 1 1 calc R . .
C23 C 0.5356(7) 0.6195(7) 1.2040(6) 0.056(2) Uani 1 1 d . . .
H23A H 0.5581 0.6568 1.1508 0.084 Uiso 1 1 calc R . .
H23B H 0.5980 0.5730 1.2263 0.084 Uiso 1 1 calc R . .
H23C H 0.5503 0.6686 1.2654 0.084 Uiso 1 1 calc R . .
C24 C 0.3377(7) 0.4895(5) 1.2257(5) 0.0381(14) Uani 1 1 d . . .
H24A H 0.2378 0.4522 1.1867 0.057 Uiso 1 1 calc R . .
H24B H 0.3467 0.5303 1.2908 0.057 Uiso 1 1 calc R . .
H24C H 0.3968 0.4404 1.2435 0.057 Uiso 1 1 calc R . .
Co1 Co 0.00809(7) 0.26760(5) 0.83534(5) 0.01282(15) Uani 1 1 d . . .
Ho1 Ho 0.19196(2) 0.681870(14) 0.846637(14) 0.01254(10) Uani 1 1 d . . .
N1 N 0.1671(5) 0.6329(3) 0.6592(3) 0.0216(9) Uani 1 1 d . . .
N2 N 0.2284(4) 0.8339(3) 0.7521(3) 0.0197(9) Uani 1 1 d . . .
N3 N 0.2994(5) 0.8537(3) 0.9645(3) 0.0198(9) Uani 1 1 d . . .
N4 N 0.0709(5) 0.4996(3) 0.8168(3) 0.0216(9) Uani 1 1 d . . .
N5 N -0.3134(5) 0.2295(4) 0.6905(3) 0.0296(10) Uani 1 1 d . . .
N6 N -0.0504(5) 0.0326(4) 0.8471(4) 0.0297(10) Uani 1 1 d . . .
N7 N 0.3192(5) 0.2985(4) 0.9947(4) 0.0281(10) Uani 1 1 d . . .
N8 N 0.1014(5) 0.2379(4) 0.6456(3) 0.0286(10) Uani 1 1 d . . .
N9 N -0.0608(4) 0.3152(3) 1.0334(3) 0.0172(8) Uani 1 1 d . . .
N10 N 0.3861(5) 0.5596(4) 1.1582(3) 0.0273(10) Uani 1 1 d . . .
O1 O -0.0406(4) 0.7040(3) 0.7456(3) 0.0210(7) Uani 1 1 d . . .
H1B H -0.0466 0.7205 0.6842 0.025 Uiso 1 1 d R . .
H1A H -0.0632 0.7501 0.7793 0.025 Uiso 1 1 d R . .
O2 O 0.4181(4) 0.6813(3) 0.8425(3) 0.0221(7) Uani 1 1 d . . .
H2B H 0.4438 0.7025 0.7933 0.026 Uiso 1 1 d R . .
H2A H 0.4715 0.6558 0.8948 0.026 Uiso 1 1 d R . .
O3 O 0.3294(4) 0.6258(3) 1.0020(3) 0.0229(7) Uani 1 1 d . . .
O4 O 0.5403(5) 0.7468(4) 0.6965(3) 0.0429(11) Uani 1 1 d . . .
H4D H 0.5379 0.7301 0.6336 0.051 Uiso 1 1 d R . .
H4E H 0.6287 0.7689 0.7396 0.051 Uiso 1 1 d R . .
O5 O 0.8277(5) 0.7495(4) 0.5420(3) 0.0385(10) Uani 1 1 d . . .
H5C H 0.8420 0.7498 0.4834 0.046 Uiso 1 1 d R . .
H5D H 0.7442 0.7095 0.5290 0.046 Uiso 1 1 d R . .
O6 O 0.8314(4) 0.8204(3) 0.8422(3) 0.0243(8) Uani 1 1 d . . .
H6B H 0.8425 0.8070 0.9053 0.029 Uiso 1 1 d R . .
H6A H 0.8650 0.8852 0.8424 0.029 Uiso 1 1 d R . .
O7 O 0.5615(9) 0.8045(8) 0.5095(6) 0.046(2) Uani 0.50 1 d P A 1
H7A H 0.5078 0.7651 0.4498 0.056 Uiso 0.50 1 d PR A 1
C25 C 0.5081(14) 0.8947(12) 0.5171(9) 0.048(4) Uani 0.50 1 d P A 1
H25A H 0.5534 0.9311 0.5900 0.072 Uiso 0.50 1 calc PR A 1
H25B H 0.4046 0.8736 0.4970 0.072 Uiso 0.50 1 calc PR A 1
H25C H 0.5302 0.9403 0.4693 0.072 Uiso 0.50 1 calc PR A 1
O8 O 0.8049(10) 0.9438(7) 0.6031(7) 0.042(2) Uani 0.50 1 d P B 2
H8A H 0.7842 0.8785 0.5801 0.051 Uiso 0.50 1 d PR B 2
C26 C 0.7070(18) 0.9991(10) 0.6136(11) 0.056(4) Uani 0.50 1 d P B 2
H26A H 0.6671 0.9710 0.6637 0.084 Uiso 0.50 1 calc PR B 2
H26B H 0.6299 0.9927 0.5445 0.084 Uiso 0.50 1 calc PR B 2
H26C H 0.7565 1.0718 0.6397 0.084 Uiso 0.50 1 calc PR B 2
O9 O 0.5461(16) 0.6207(13) 0.5169(12) 0.108(5) Uani 0.50 1 d PU C 2
H9A H 0.4785 0.6206 0.4570 0.130 Uiso 0.50 1 d PR C 2
H9B H 0.5488 0.5584 0.5281 0.130 Uiso 0.50 1 d PR C 2
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'
Ho Ho -0.2175 4.6783 '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
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.3(5) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 119.1(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.7(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 121.8(5) . .
N1 C5 C6 116.1(4) . .
C4 C5 C6 122.1(5) . .
N2 C6 C7 123.0(5) . .
N2 C6 C5 115.3(4) . .
C7 C6 C5 121.7(5) . .
C8 C7 C6 116.7(5) . .
C8 C7 H7 121.7 . .
C6 C7 H7 121.7 . .
C9 C8 C7 121.2(5) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 119.3(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 120.9(5) . .
N2 C10 C11 115.5(4) . .
C9 C10 C11 123.5(5) . .
N3 C11 C12 122.0(5) . .
N3 C11 C10 115.5(4) . .
C12 C11 C10 122.4(5) . .
C13 C12 C11 119.2(5) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 118.6(5) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 120.3(6) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N3 C15 C14 122.9(5) . .
N3 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
N4 C16 Co1 177.3(4) . .
N5 C17 Co1 178.7(4) . .
N6 C18 Co1 178.1(5) . .
N7 C19 Co1 176.0(4) . .
N9 C20 Co1 178.2(4) . .
N8 C21 Co1 176.5(5) . .
O3 C22 N10 125.0(5) . .
O3 C22 H22 117.5 . .
N10 C22 H22 117.5 . .
N10 C23 H23A 109.5 . .
N10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N10 C24 H24A 109.5 . .
N10 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N10 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 Co1 C16 89.90(19) . .
C20 Co1 C19 87.65(19) . .
C16 Co1 C19 90.5(2) . .
C20 Co1 C18 91.49(19) . .
C16 Co1 C18 178.62(19) . .
C19 Co1 C18 89.6(2) . .
C20 Co1 C17 89.9(2) . .
C16 Co1 C17 91.4(2) . .
C19 Co1 C17 176.90(19) . .
C18 Co1 C17 88.6(2) . .
C20 Co1 C21 176.5(2) . .
C16 Co1 C21 87.52(19) . .
C19 Co1 C21 90.06(19) . .
C18 Co1 C21 91.1(2) . .
C17 Co1 C21 92.5(2) . .
O3 Ho1 O2 70.87(12) . .
O3 Ho1 O1 144.48(12) . .
O2 Ho1 O1 144.20(11) . .
O3 Ho1 N4 77.82(14) . .
O2 Ho1 N4 103.90(14) . .
O1 Ho1 N4 85.07(14) . .
O3 Ho1 N9 74.55(13) . 2_567
O2 Ho1 N9 143.34(12) . 2_567
O1 Ho1 N9 71.94(12) . 2_567
N4 Ho1 N9 79.94(14) . 2_567
O3 Ho1 N1 128.35(13) . .
O2 Ho1 N1 70.11(13) . .
O1 Ho1 N1 77.67(12) . .
N4 Ho1 N1 80.14(14) . .
N9 Ho1 N1 144.79(14) 2_567 .
O3 Ho1 N3 81.94(13) . .
O2 Ho1 N3 89.64(13) . .
O1 Ho1 N3 99.45(13) . .
N4 Ho1 N3 150.20(13) . .
N9 Ho1 N3 73.69(13) 2_567 .
N1 Ho1 N3 129.66(14) . .
O3 Ho1 N2 135.80(13) . .
O2 Ho1 N2 79.95(12) . .
O1 Ho1 N2 72.97(12) . .
N4 Ho1 N2 142.77(13) . .
N9 Ho1 N2 119.10(13) 2_567 .
N1 Ho1 N2 66.22(14) . .
N3 Ho1 N2 65.07(13) . .
C1 N1 C5 116.7(4) . .
C1 N1 Ho1 122.2(3) . .
C5 N1 Ho1 119.4(3) . .
C6 N2 C10 118.9(4) . .
C6 N2 Ho1 120.1(3) . .
C10 N2 Ho1 118.7(3) . .
C15 N3 C11 117.0(4) . .
C15 N3 Ho1 122.2(3) . .
C11 N3 Ho1 120.3(3) . .
C16 N4 Ho1 163.0(4) . .
C20 N9 Ho1 160.5(4) . 2_567
C22 N10 C23 122.4(5) . .
C22 N10 C24 121.1(5) . .
C23 N10 C24 116.5(5) . .
Ho1 O1 H1B 111.7 . .
Ho1 O1 H1A 111.8 . .
H1B O1 H1A 109.3 . .
Ho1 O2 H2B 122.9 . .
Ho1 O2 H2A 113.9 . .
H2B O2 H2A 123.2 . .
C22 O3 Ho1 133.3(3) . .
H4D O4 H4E 108.4 . .
H5C O5 H5D 108.5 . .
H6B O6 H6A 112.0 . .
C25 O7 H7A 109.2 . .
C26 O8 H8A 125.5 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
H9A O9 H9B 110.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(6) .
C1 C2 1.383(7) .
C1 H1 0.9300 .
C2 C3 1.396(8) .
C2 H2 0.9300 .
C3 C4 1.334(9) .
C3 H3 0.9300 .
C4 C5 1.381(7) .
C4 H4 0.9300 .
C5 N1 1.367(6) .
C5 C6 1.502(7) .
C6 N2 1.326(6) .
C6 C7 1.401(8) .
C7 C8 1.387(9) .
C7 H7 0.9300 .
C8 C9 1.343(8) .
C8 H8 0.9300 .
C9 C10 1.395(8) .
C9 H9 0.9300 .
C10 N2 1.357(7) .
C10 C11 1.487(7) .
C11 N3 1.355(7) .
C11 C12 1.391(7) .
C12 C13 1.372(9) .
C12 H12 0.9300 .
C13 C14 1.364(9) .
C13 H13 0.9300 .
C14 C15 1.358(8) .
C14 H14 0.9300 .
C15 N3 1.351(6) .
C15 H15 0.9300 .
C16 N4 1.162(6) .
C16 Co1 1.878(5) .
C17 N5 1.147(7) .
C17 Co1 1.910(5) .
C18 N6 1.161(7) .
C18 Co1 1.896(5) .
C19 N7 1.151(6) .
C19 Co1 1.890(5) .
C20 N9 1.165(6) .
C20 Co1 1.878(5) .
C21 N8 1.137(6) .
C21 Co1 1.915(5) .
C22 O3 1.246(6) .
C22 N10 1.295(7) .
C22 H22 0.9300 .
C23 N10 1.441(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N10 1.468(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
Ho1 O3 2.323(3) .
Ho1 O2 2.324(3) .
Ho1 O1 2.359(3) .
Ho1 N4 2.394(4) .
Ho1 N9 2.437(4) 2_567
Ho1 N1 2.464(4) .
Ho1 N3 2.466(4) .
Ho1 N2 2.477(4) .
N9 Ho1 2.437(4) 2_567
O1 H1B 0.8511 .
O1 H1A 0.8510 .
O2 H2B 0.8377 .
O2 H2A 0.8585 .
O4 H4D 0.8501 .
O4 H4E 0.8500 .
O5 H5C 0.8499 .
O5 H5D 0.8501 .
O6 H6B 0.8500 .
O6 H6A 0.8505 .
O7 C25 1.421(17) .
O7 H7A 0.8501 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O8 C26 1.393(18) .
O8 H8A 0.8499 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
O9 H9A 0.8499 .
O9 H9B 0.8500 .
