#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:46:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179393 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329053.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_4329053
loop_
_publ_author_name
'Qiuxia Han'
'Lejie Zhang'
'Cheng He'
'Jiangyang Niu'
'Chunying Duan'
_publ_section_title
;
 Metal-Organic Frameworks with Phosphotungstate Incorporated for
 Hydrolytic Cleavage of a DNA-Model Phosphodiester
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5118
_journal_page_last               5127
_journal_paper_doi               10.1021/ic202685e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C40 H46 Ho2 N8 O55 P W12'
_chemical_formula_weight         4085.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.998(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.319(6)
_cell_length_b                   17.529(5)
_cell_length_c                   11.725(4)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.19
_cell_volume                     3817(2)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    20.176
_exptl_absorpt_correction_T_max  0.1072
_exptl_absorpt_correction_T_min  0.0705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_description       block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.206
_refine_diff_density_min         -4.357
_refine_diff_density_rms         0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.1090
_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)+(0.2017P)²+2002.9674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3407
_refine_ls_wR_factor_ref         0.3474
_reflns_number_gt                2930
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202685e_si_004.cif
_cod_data_source_block           1
_cod_database_code               4329053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
W1 W 1.02807(12) -0.10121(11) 2.26952(14) 0.0499(7) Uani 1 1 d . . .
W2 W 1.0000 -0.20215(14) 2.0000 0.0614(10) Uani 1 2 d S . .
W3 W 0.85692(9) -0.10123(11) 2.06190(15) 0.0433(6) Uani 1 1 d . . .
W4 W 0.82833(12) 0.0000 1.79222(19) 0.0351(6) Uani 1 2 d S . .
P1 P 1.0000 0.0000 2.0000 0.020(3) Uani 1 4 d SU . .
Ho1 Ho 0.54071(12) 0.0000 1.3732(2) 0.0262(6) Uani 1 2 d S . .
O1 O 1.0428(16) -0.152(2) 2.397(3) 0.052(8) Uani 1 1 d . . .
O2 O 1.019(3) 0.0000 2.324(5) 0.069(13) Uani 1 2 d SU . 1
O3 O 1.035(2) -0.180(3) 2.168(4) 0.082(11) Uani 1 1 d U . .
O4 O 0.784(3) -0.145(3) 2.086(5) 0.099(14) Uani 1 1 d U . .
O5 O 1.145(3) -0.076(3) 2.304(5) 0.028(10) Uani 0.50 1 d PU . 1
O5' O 1.110(3) -0.074(3) 2.244(5) 0.033(11) Uani 0.50 1 d PU . 2
O6 O 0.936(3) -0.088(3) 2.186(5) 0.032(11) Uani 0.50 1 d PU . 1
O6' O 0.909(3) -0.120(3) 2.221(5) 0.042(12) Uani 0.50 1 d PU . 2
O7 O 1.0000 -0.297(3) 2.0000 0.061(13) Uani 1 2 d S . .
O8 O 0.903(3) -0.181(3) 2.009(4) 0.092(13) Uani 1 1 d U . .
O9 O 1.048(4) 0.0000 2.133(7) 0.034(15) Uani 0.50 2 d SPU . 1
O9' O 1.074(5) 0.0000 2.026(8) 0.054(19) Uani 0.50 2 d SPU . 2
O10 O 0.8150(17) -0.0755(19) 1.896(3) 0.051(8) Uani 1 1 d U . .
O11 O 0.837(3) 0.0000 2.099(4) 0.056(12) Uani 1 2 d SU . .
O12 O 0.745(3) 0.0000 1.694(5) 0.060(12) Uani 1 2 d SU . .
O13 O 0.437(2) 0.0000 1.428(4) 0.053(12) Uani 1 2 d S . .
O14 O 0.971(2) -0.074(3) 2.068(4) 0.020(9) Uani 0.50 1 d PU . 2
O15 O 0.6221(17) -0.0995(19) 1.440(2) 0.048(8) Uani 1 1 d . . .
O16 O 0.9836(17) -0.4105(18) 1.238(3) 0.048(7) Uani 1 1 d U . .
O1W O 0.609(2) 0.0000 1.232(4) 0.046(10) Uani 1 2 d SU . .
O2W O 0.248(5) 0.5000 0.274(8) 0.05(2) Uani 0.50 2 d SPU . .
O3W O 0.920(4) 0.0000 2.267(7) 0.14(4) Uani 1 2 d S A 3
N1 N 0.6676(14) -0.1360(17) 1.399(3) 0.027(6) Uani 1 1 d . . .
N2 N 0.9288(17) -0.3605(19) 1.256(3) 0.035(7) Uani 1 1 d U . .
C11 C 0.738(2) -0.133(2) 1.465(4) 0.039(9) Uani 1 1 d U . .
H11A H 0.7513 -0.1068 1.5363 0.047 Uiso 1 1 calc R . .
C12 C 0.787(2) -0.167(2) 1.428(3) 0.031(8) Uani 1 1 d U . .
H12A H 0.8349 -0.1563 1.4648 0.037 Uiso 1 1 calc R . .
C13 C 0.771(2) -0.219(2) 1.335(4) 0.033(8) Uani 1 1 d . . .
C14 C 0.700(2) -0.225(2) 1.270(3) 0.033(8) Uani 1 1 d U . .
H14A H 0.6869 -0.2582 1.2066 0.040 Uiso 1 1 calc R . .
C15 C 0.648(2) -0.179(3) 1.301(4) 0.052(13) Uani 1 1 d . . .
H15A H 0.6005 -0.1782 1.2539 0.062 Uiso 1 1 calc R . .
C16 C 0.8279(19) -0.264(2) 1.300(4) 0.033(8) Uani 1 1 d . . .
C17 C 0.902(2) -0.263(2) 1.368(3) 0.033(8) Uani 1 1 d U . .
H17A H 0.9165 -0.2282 1.4293 0.039 Uiso 1 1 calc R . .
C18 C 0.950(2) -0.309(2) 1.346(4) 0.039(9) Uani 1 1 d U . .
H18A H 0.9972 -0.3076 1.3922 0.047 Uiso 1 1 calc R . .
C19 C 0.865(3) -0.366(4) 1.186(6) 0.075(16) Uani 1 1 d U . .
H19A H 0.8524 -0.4033 1.1270 0.090 Uiso 1 1 calc R . .
C20 C 0.814(3) -0.313(3) 1.204(5) 0.064(13) Uani 1 1 d U . .
H20A H 0.7691 -0.3101 1.1485 0.077 Uiso 1 1 calc 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'
Ho Ho -0.2175 4.6783 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 W1 O5' 111(2) . .
O1 W1 O6 117(2) . .
O5' W1 O6 133(3) . .
O1 W1 O3 98.4(19) . .
O5' W1 O3 83(2) . .
O6 W1 O3 89(2) . .
O1 W1 O2 102(2) . .
O5' W1 O2 89(2) . .
O6 W1 O2 84(2) . .
O3 W1 O2 160(2) . .
O1 W1 O5 91.8(17) . .
O5' W1 O5 19.7(19) . .
O6 W1 O5 151(2) . .
O3 W1 O5 90.9(19) . .
O2 W1 O5 87(2) . .
O1 W1 O6' 93.3(19) . .
O5' W1 O6' 155(2) . .
O6 W1 O6' 24(2) . .
O3 W1 O6' 89(2) . .
O2 W1 O6' 92(2) . .
O5 W1 O6' 175(2) . .
O1 W1 O14 155.0(16) . .
O5' W1 O14 88(2) . .
O6 W1 O14 46(2) . .
O3 W1 O14 67.1(18) . .
O2 W1 O14 94.6(19) . .
O5 W1 O14 108.1(17) . .
O6' W1 O14 67.0(18) . .
O1 W1 O9 157(2) . .
O5' W1 O9 52(2) . .
O6 W1 O9 82(2) . .
O3 W1 O9 94.1(19) . .
O2 W1 O9 66(2) . .
O5 W1 O9 69(2) . .
O6' W1 O9 106(2) . .
O14 W1 O9 47.6(19) . .
O7 W2 O3 101.4(14) . .
O7 W2 O3 101.4(14) . 2_759
O3 W2 O3 157(3) . 2_759
O7 W2 O8 101.2(15) . 2_759
O3 W2 O8 87(2) . 2_759
O3 W2 O8 89(2) 2_759 2_759
O7 W2 O8 101.2(16) . .
O3 W2 O8 89(2) . .
O3 W2 O8 87(2) 2_759 .
O8 W2 O8 158(3) 2_759 .
O7 W2 O14 154.1(10) . 2_759
O3 W2 O14 95.7(17) . 2_759
O3 W2 O14 62.9(17) 2_759 2_759
O8 W2 O14 60.1(18) 2_759 2_759
O8 W2 O14 98.5(18) . 2_759
O7 W2 O14 154.1(10) . .
O3 W2 O14 62.9(17) . .
O3 W2 O14 95.7(17) 2_759 .
O8 W2 O14 98.5(18) 2_759 .
O8 W2 O14 60.1(18) . .
O14 W2 O14 51.8(19) 2_759 .
O4 W3 O6 119(2) . .
O4 W3 O8 102(2) . .
O6 W3 O8 89(2) . .
O4 W3 O6' 90(3) . .
O6 W3 O6' 29(2) . .
O8 W3 O6' 91(2) . .
O4 W3 O11 99(2) . .
O6 W3 O11 83(2) . .
O8 W3 O11 159(2) . .
O6' W3 O11 92(2) . .
O4 W3 O10 98(2) . .
O6 W3 O10 143(2) . .
O8 W3 O10 87.0(18) . .
O6' W3 O10 172(2) . .
O11 W3 O10 87.6(18) . .
O4 W3 O14 162(2) . .
O6 W3 O14 49(2) . .
O8 W3 O14 67.3(19) . .
O6' W3 O14 76(2) . .
O11 W3 O14 92.9(19) . .
O10 W3 O14 96.7(15) . .
O12 W4 O10 99.7(16) . 6
O12 W4 O10 99.7(16) . .
O10 W4 O10 90(2) 6 .
O12 W4 O5' 113(2) . 5_759
O10 W4 O5' 82.7(19) 6 5_759
O10 W4 O5' 148(2) . 5_759
O12 W4 O5' 113(2) . 2_759
O10 W4 O5' 148(2) 6 2_759
O10 W4 O5' 82.7(19) . 2_759
O5' W4 O5' 86(3) 5_759 2_759
O12 W4 O5 88(2) . 5_759
O10 W4 O5 89.9(18) 6 5_759
O10 W4 O5 172.3(19) . 5_759
O5' W4 O5 25.1(18) 5_759 5_759
O5' W4 O5 93(2) 2_759 5_759
O12 W4 O5 88(2) . 2_759
O10 W4 O5 172.3(19) 6 2_759
O10 W4 O5 89.9(18) . 2_759
O5' W4 O5 93(2) 5_759 2_759
O5' W4 O5 25.1(18) 2_759 2_759
O5 W4 O5 89(3) 5_759 2_759
O12 W4 O9 161(3) . 5_759
O10 W4 O9 93.9(17) 6 5_759
O10 W4 O9 93.9(17) . 5_759
O5' W4 O9 55(2) 5_759 5_759
O5' W4 O9 55(2) 2_759 5_759
O5 W4 O9 78(2) 5_759 5_759
O5 W4 O9 78(2) 2_759 5_759
O12 W4 O9' 163(3) . 5_759
O10 W4 O9' 69.0(18) 6 5_759
O10 W4 O9' 69.0(18) . 5_759
O5' W4 O9' 79(2) 5_759 5_759
O5' W4 O9' 79(2) 2_759 5_759
O5 W4 O9' 104(2) 5_759 5_759
O5 W4 O9' 104(2) 2_759 5_759
O9 W4 O9' 36(3) 5_759 5_759
O9' P1 O9' 180.0(18) . 5_759
O9' P1 O9 59(5) . .
O9' P1 O9 121(5) 5_759 .
O9' P1 O9 121(5) . 5_759
O9' P1 O9 59(5) 5_759 5_759
O9 P1 O9 180.000(19) . 5_759
O9' P1 O14 69(3) . 5_759
O9' P1 O14 111(3) 5_759 5_759
O9 P1 O14 107(2) . 5_759
O9 P1 O14 73(2) 5_759 5_759
O9' P1 O14 69(3) . 2_759
O9' P1 O14 111(3) 5_759 2_759
O9 P1 O14 107(2) . 2_759
O9 P1 O14 73(2) 5_759 2_759
O14 P1 O14 99(3) 5_759 2_759
O9' P1 O14 111(3) . .
O9' P1 O14 69(3) 5_759 .
O9 P1 O14 73(2) . .
O9 P1 O14 107(2) 5_759 .
O14 P1 O14 180.000(13) 5_759 .
O14 P1 O14 81(3) 2_759 .
O9' P1 O14 111(3) . 6
O9' P1 O14 69(3) 5_759 6
O9 P1 O14 73(2) . 6
O9 P1 O14 107(2) 5_759 6
O14 P1 O14 81(3) 5_759 6
O14 P1 O14 180.000(15) 2_759 6
O14 P1 O14 99(3) . 6
O13 Ho1 O13 69(2) 5_658 .
O13 Ho1 O16 129.5(9) 5_658 8_445
O13 Ho1 O16 84.5(12) . 8_445
O13 Ho1 O16 129.5(9) 5_658 3_455
O13 Ho1 O16 84.5(12) . 3_455
O16 Ho1 O16 86.6(17) 8_445 3_455
O13 Ho1 O15 74.6(10) 5_658 6
O13 Ho1 O15 118.0(11) . 6
O16 Ho1 O15 153.8(10) 8_445 6
O16 Ho1 O15 82.7(12) 3_455 6
O13 Ho1 O15 74.6(9) 5_658 .
O13 Ho1 O15 118.0(10) . .
O16 Ho1 O15 82.7(12) 8_445 .
O16 Ho1 O15 153.8(10) 3_455 .
O15 Ho1 O15 96.7(18) 6 .
O13 Ho1 O1W 137.5(15) 5_658 .
O13 Ho1 O1W 154.0(16) . .
O16 Ho1 O1W 76.8(10) 8_445 .
O16 Ho1 O1W 76.8(10) 3_455 .
O15 Ho1 O1W 77.5(10) 6 .
O15 Ho1 O1W 77.5(10) . .
O13 Ho1 Ho1 34.4(10) 5_658 5_658
O13 Ho1 Ho1 34.2(13) . 5_658
O16 Ho1 Ho1 109.0(7) 8_445 5_658
O16 Ho1 Ho1 109.0(7) 3_455 5_658
O15 Ho1 Ho1 97.2(7) 6 5_658
O15 Ho1 Ho1 97.2(7) . 5_658
O1W Ho1 Ho1 171.8(11) . 5_658
W1 O2 W1 137(3) . 6
W1 O3 W2 137(3) . .
W4 O5 W1 118(3) 5_759 .
W1 O5' W4 152(3) . 5_759
W1 O6 W3 156(3) . .
W3 O6' W1 117(3) . .
W3 O8 W2 137(3) . .
P1 O9 W4 130(4) . 5_759
P1 O9 W1 119(3) . 6
W4 O9 W1 95(2) 5_759 6
P1 O9 W1 119(3) . .
W4 O9 W1 95(2) 5_759 .
W1 O9 W1 91(2) 6 .
P1 O9' O14 64(3) . 2_759
P1 O9' O14 64(3) . 5_759
O14 O9' O14 94(5) 2_759 5_759
P1 O9' W4 135(6) . 5_759
O14 O9' W4 133(3) 2_759 5_759
O14 O9' W4 133(3) 5_759 5_759
W4 O10 W3 136.4(19) . .
W3 O11 W3 139(3) 6 .
Ho1 O13 Ho1 111(2) 5_658 .
P1 O14 O9' 47(3) . 5_759
P1 O14 W3 127(2) . .
O9' O14 W3 80(3) 5_759 .
P1 O14 W1 120(2) . .
O9' O14 W1 142(3) 5_759 .
W3 O14 W1 99.9(16) . .
P1 O14 W2 114(2) . .
O9' O14 W2 125(3) 5_759 .
W3 O14 W2 95.8(16) . .
W1 O14 W2 92.8(15) . .
N1 O15 Ho1 136(2) . .
N2 O16 Ho1 123(2) . 3_545
O15 N1 C15 123(3) . .
O15 N1 C11 117(3) . .
C15 N1 C11 120(3) . .
C19 N2 C18 125(4) . .
C19 N2 O16 119(4) . .
C18 N2 O16 116(3) . .
C12 C11 N1 120(4) . .
C12 C11 H11A 120.0 . .
N1 C11 H11A 120.0 . .
C11 C12 C13 123(4) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C14 C13 C12 117(3) . .
C14 C13 C16 120(3) . .
C12 C13 C16 123(3) . .
C13 C14 C15 119(3) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
N1 C15 C14 119(4) . .
N1 C15 H15A 120.6 . .
C14 C15 H15A 120.6 . .
C20 C16 C17 113(4) . .
C20 C16 C13 124(4) . .
C17 C16 C13 123(3) . .
C18 C17 C16 123(4) . .
C18 C17 H17A 118.7 . .
C16 C17 H17A 118.7 . .
C17 C18 N2 119(4) . .
C17 C18 H18A 120.4 . .
N2 C18 H18A 120.4 . .
N2 C19 C20 116(6) . .
N2 C19 H19A 122.0 . .
C20 C19 H19A 122.0 . .
C16 C20 C19 123(5) . .
C16 C20 H20A 118.5 . .
C19 C20 H20A 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.69(3) .
W1 O5' 1.75(5) .
W1 O6 1.79(5) .
W1 O3 1.85(5) .
W1 O2 1.91(2) .
W1 O5 2.22(5) .
W1 O6' 2.24(6) .
W1 O14 2.37(4) .
W1 O9 2.49(5) .
W2 O7 1.66(5) .
W2 O3 1.94(4) .
W2 O3 1.94(4) 2_759
W2 O8 1.95(5) 2_759
W2 O8 1.95(5) .
W2 O14 2.50(4) 2_759
W2 O14 2.50(4) .
W3 O4 1.70(5) .
W3 O6 1.82(5) .
W3 O8 1.84(5) .
W3 O6' 1.89(6) .
W3 O11 1.892(17) .
W3 O10 1.94(3) .
W3 O14 2.24(4) .
W4 O12 1.69(5) .
W4 O10 1.86(3) 6
W4 O10 1.86(3) .
W4 O5' 1.89(5) 5_759
W4 O5' 1.89(5) 2_759
W4 O5 1.91(5) 5_759
W4 O5 1.91(5) 2_759
W4 O9 2.31(8) 5_759
W4 O9' 2.43(10) 5_759
P1 O9' 1.37(10) .
P1 O9' 1.37(10) 5_759
P1 O9 1.58(8) .
P1 O9 1.58(8) 5_759
P1 O14 1.69(4) 5_759
P1 O14 1.69(4) 2_759
P1 O14 1.69(4) .
P1 O14 1.69(4) 6
Ho1 O13 2.25(5) 5_658
Ho1 O13 2.26(4) .
Ho1 O16 2.29(3) 8_445
Ho1 O16 2.29(3) 3_455
Ho1 O15 2.33(3) 6
Ho1 O15 2.33(3) .
Ho1 O1W 2.38(4) .
Ho1 Ho1 3.728(4) 5_658
O2 W1 1.91(2) 6
O5 W4 1.91(5) 5_759
O5' W4 1.89(5) 5_759
O9 W4 2.31(7) 5_759
O9 W1 2.49(5) 6
O9' O14 1.76(8) 2_759
O9' O14 1.76(8) 5_759
O9' W4 2.43(10) 5_759
O11 W3 1.892(17) 6
O13 Ho1 2.25(5) 5_658
O14 O9' 1.76(8) 5_759
O15 N1 1.28(4) .
O16 N2 1.43(4) .
O16 Ho1 2.29(3) 3_545
N1 C15 1.33(5) .
N1 C11 1.38(5) .
N2 C19 1.29(7) .
N2 C18 1.36(5) .
C11 C12 1.28(6) .
C11 H11A 0.9300 .
C12 C13 1.38(5) .
C12 H12A 0.9300 .
C13 C14 1.38(5) .
C13 C16 1.49(5) .
C14 C15 1.42(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C20 1.38(7) .
C16 C17 1.43(5) .
C17 C18 1.30(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.41(8) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
