#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:29:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347461.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_4347461
loop_
_publ_author_name
'Jaros, Sabina W.'
'Guedes da Silva, M Fátima C'
'Florek, Magdalena'
'Smoleński, Piotr'
'Pombeiro, Armando J. L.'
'Kirillov, Alexander M.'
_publ_section_title
;
 Silver(I) 1,3,5-Triaza-7-phosphaadamantane Coordination Polymers Driven
 by Substituted Glutarate and Malonate Building Blocks: Self-Assembly
 Synthesis, Structural Features, and Antimicrobial Properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5886
_journal_page_last               5894
_journal_paper_doi               10.1021/acs.inorgchem.6b00186
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C30 H42 Ag2 N6 O10 P2'
_chemical_formula_sum            'C30 H42 Ag2 N6 O10 P2'
_chemical_formula_weight         924.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 115.066(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.425(2)
_cell_length_b                   31.106(7)
_cell_length_c                   11.865(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.94
_cell_measurement_theta_min      2.28
_cell_volume                     3485.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            106133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         34.711
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         14969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+2.5358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12045
_reflns_number_total             14969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00186_si_001.cif
_cod_data_source_block           JAR389N3
_cod_original_cell_volume        3485.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347461
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.16820(17) 0.24453(5) -0.26372(16) 0.0129(3) Uani 1 1 d . .
H1A H 0.1093 0.2496 -0.2179 0.015 Uiso 1 1 calc R U
H1B H 0.2316 0.2696 -0.2496 0.015 Uiso 1 1 calc R U
C2 C 0.34573(17) 0.18981(6) -0.31963(18) 0.0161(3) Uani 1 1 d . .
H2A H 0.4166 0.2126 -0.3080 0.019 Uiso 1 1 calc R U
H2B H 0.3940 0.1617 -0.3085 0.019 Uiso 1 1 calc R U
C3 C 0.13358(17) 0.15587(5) -0.26205(16) 0.0133(3) Uani 1 1 d . .
H3A H 0.1752 0.1267 -0.2482 0.016 Uiso 1 1 calc R U
H3B H 0.0737 0.1581 -0.2161 0.016 Uiso 1 1 calc R U
C4 C 0.15967(18) 0.23402(5) -0.47028(17) 0.0149(3) Uani 1 1 d . .
H4A H 0.0962 0.2361 -0.5601 0.018 Uiso 1 1 calc R U
H4B H 0.2309 0.2572 -0.4501 0.018 Uiso 1 1 calc R U
C5 C 0.12906(19) 0.15833(5) -0.47103(18) 0.0157(3) Uani 1 1 d . .
H5A H 0.1790 0.1304 -0.4523 0.019 Uiso 1 1 calc R U
H5B H 0.0638 0.1585 -0.5606 0.019 Uiso 1 1 calc R U
C6 C -0.02523(16) 0.20467(5) -0.42249(17) 0.0131(3) Uani 1 1 d . .
H6A H -0.0777 0.2082 -0.3704 0.016 Uiso 1 1 calc R U
H6B H -0.0950 0.2057 -0.5107 0.016 Uiso 1 1 calc R U
C7 C 0.64409(18) 0.13807(5) 0.23611(17) 0.0154(3) Uani 1 1 d . .
H7A H 0.5785 0.1475 0.2719 0.019 Uiso 1 1 calc R U
H7B H 0.7122 0.1617 0.2477 0.019 Uiso 1 1 calc R U
C8 C 0.5955(2) 0.05101(6) 0.25969(19) 0.0196(3) Uani 1 1 d . .
H8A H 0.6338 0.0217 0.2854 0.024 Uiso 1 1 calc R U
H8B H 0.5269 0.0569 0.2953 0.024 Uiso 1 1 calc R U
C9 C 0.82941(18) 0.07783(6) 0.21932(18) 0.0175(3) Uani 1 1 d . .
H9A H 0.9018 0.1000 0.2302 0.021 Uiso 1 1 calc R U
H9B H 0.8782 0.0498 0.2438 0.021 Uiso 1 1 calc R U
C10 C 0.45715(18) 0.09495(6) 0.07891(19) 0.0183(3) Uani 1 1 d . .
H10A H 0.3956 0.1022 0.1208 0.022 Uiso 1 1 calc R U
H10B H 0.3964 0.0930 -0.0115 0.022 Uiso 1 1 calc R U
C11 C 0.65653(18) 0.11803(5) 0.04299(17) 0.0152(3) Uani 1 1 d . .
H11A H 0.7296 0.1406 0.0607 0.018 Uiso 1 1 calc R U
H11B H 0.6006 0.1167 -0.0483 0.018 Uiso 1 1 calc R U
C12 C 0.6171(2) 0.04285(6) 0.0656(2) 0.0206(4) Uani 1 1 d . .
H12A H 0.5602 0.0395 -0.0251 0.025 Uiso 1 1 calc R U
H12B H 0.6641 0.0150 0.0985 0.025 Uiso 1 1 calc R U
C13 C 0.2503(2) 0.19161(6) 0.14663(19) 0.0190(3) Uani 1 1 d . .
C14 C 0.16711(17) 0.21260(5) 0.21260(17) 0.0141(3) Uani 1 1 d . .
H14 H 0.2214 0.2082 0.3042 0.017 Uiso 1 1 calc R U
C15 C 0.01547(18) 0.19536(6) 0.17357(18) 0.0163(3) Uani 1 1 d . .
C16 C 0.16538(17) 0.26045(5) 0.18554(18) 0.0150(3) Uani 1 1 d . .
C17 C 0.0972(2) 0.27556(6) 0.06394(19) 0.0201(3) Uani 1 1 d . .
H17 H 0.0473 0.2561 -0.0019 0.024 Uiso 1 1 calc R U
C18 C 0.1018(2) 0.31902(7) 0.0384(2) 0.0258(4) Uani 1 1 d . .
H18 H 0.0546 0.3291 -0.0447 0.031 Uiso 1 1 calc R U
C19 C 0.1750(2) 0.34760(7) 0.1335(2) 0.0279(5) Uani 1 1 d . .
H19 H 0.1781 0.3773 0.1156 0.033 Uiso 1 1 calc R U
C20 C 0.2437(2) 0.33289(6) 0.2548(2) 0.0268(4) Uani 1 1 d . .
H20 H 0.2939 0.3525 0.3202 0.032 Uiso 1 1 calc R U
C21 C 0.23897(19) 0.28932(6) 0.2810(2) 0.0200(3) Uani 1 1 d . .
H21 H 0.2862 0.2793 0.3642 0.024 Uiso 1 1 calc R U
C22 C 0.9297(2) 0.03458(6) 0.7213(2) 0.0213(4) Uani 1 1 d . .
C23 C 0.86929(19) 0.00824(5) 0.79683(18) 0.0158(3) Uani 1 1 d . .
H23 H 0.9506 -0.0050 0.8685 0.019 Uiso 1 1 calc R U
C24 C 0.78862(19) 0.03651(6) 0.84915(18) 0.0168(3) Uani 1 1 d . .
C25 C 0.78075(19) -0.02773(6) 0.71553(18) 0.0170(3) Uani 1 1 d . .
C26 C 0.8063(2) -0.06994(6) 0.7560(2) 0.0261(4) Uani 1 1 d . .
H26 H 0.8731 -0.0764 0.8382 0.031 Uiso 1 1 calc R U
C27 C 0.7322(3) -0.10282(7) 0.6740(3) 0.0402(6) Uani 1 1 d . .
H27 H 0.7504 -0.1319 0.7009 0.048 Uiso 1 1 calc R U
C28 C 0.6344(3) -0.09409(9) 0.5564(3) 0.0414(7) Uani 1 1 d . .
H28 H 0.5869 -0.1170 0.5015 0.050 Uiso 1 1 calc R U
C29 C 0.6046(3) -0.05236(9) 0.5174(2) 0.0370(6) Uani 1 1 d . .
H29 H 0.5339 -0.0461 0.4365 0.044 Uiso 1 1 calc R U
C30 C 0.6782(2) -0.01919(7) 0.5966(2) 0.0264(4) Uani 1 1 d . .
H30 H 0.6582 0.0097 0.5690 0.032 Uiso 1 1 calc R U
N1 N 0.07493(14) 0.24116(4) -0.39805(14) 0.0114(2) Uani 1 1 d . .
N2 N 0.23263(15) 0.19254(5) -0.44672(15) 0.0149(3) Uani 1 1 d . .
N3 N 0.04404(15) 0.16205(4) -0.39692(14) 0.0125(2) Uani 1 1 d . .
N4 N 0.56209(14) 0.13025(4) 0.10148(14) 0.0106(2) Uani 1 1 d . .
N5 N 0.52275(17) 0.05301(5) 0.12366(16) 0.0187(3) Uani 1 1 d . .
N6 N 0.72733(16) 0.07614(5) 0.08715(15) 0.0164(3) Uani 1 1 d . .
O1 O 0.37933(14) 0.19852(4) 0.19003(15) 0.0218(3) Uani 1 1 d . .
O2 O 0.18064(17) 0.17009(6) 0.04801(17) 0.0348(4) Uani 1 1 d . .
O1W O 0.13229(18) 0.05170(6) 0.55933(19) 0.0334(4) Uani 1 1 d . .
O3 O -0.03789(17) 0.17247(6) 0.07254(17) 0.0331(4) Uani 1 1 d D .
O2W O 0.3885(2) 0.07807(7) 0.76290(18) 0.0402(5) Uani 1 1 d . .
O4 O -0.04920(14) 0.20366(4) 0.23527(15) 0.0215(3) Uani 1 1 d . .
O5 O 0.90820(16) 0.07424(4) 0.71202(14) 0.0229(3) Uani 1 1 d . .
O6 O 0.9916(2) 0.01329(5) 0.6696(2) 0.0472(5) Uani 1 1 d . .
O7 O 0.66470(15) 0.04589(5) 0.79340(15) 0.0273(3) Uani 1 1 d . .
O8 O 0.86902(15) 0.04879(5) 0.96366(14) 0.0252(3) Uani 1 1 d . .
P1 P 0.27702(4) 0.19586(2) -0.20051(4) 0.01161(7) Uani 1 1 d . .
P2 P 0.74186(5) 0.09040(2) 0.32153(4) 0.01357(8) Uani 1 1 d . .
Ag1 Ag 0.43713(2) 0.19417(2) 0.01206(2) 0.01399(3) Uani 1 1 d . .
Ag2 Ag 0.88884(2) 0.10260(2) 0.53176(2) 0.01861(3) Uani 1 1 d . .
H2D H 0.461(3) 0.0674(8) 0.765(3) 0.028 Uiso 1 1 d . U
H2C H 0.326(3) 0.0682(9) 0.705(3) 0.028 Uiso 1 1 d . U
H8O H 0.817(3) 0.0611(8) 0.998(3) 0.028 Uiso 1 1 d . U
H1C H 0.093(3) 0.0367(8) 0.598(3) 0.028 Uiso 1 1 d . U
H1D H 0.117(3) 0.0361(9) 0.492(3) 0.028 Uiso 1 1 d . U
H3O H 0.031(2) 0.1687(8) 0.053(2) 0.028 Uiso 1 1 d D U
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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_3
N1 C1 P1 112.92(11) .
N2 C2 P1 112.12(11) .
N3 C3 P1 111.97(11) .
N2 C4 N1 114.18(14) .
N2 C5 N3 113.71(14) .
N3 C6 N1 113.78(13) .
N4 C7 P2 113.23(11) .
N5 C8 P2 111.36(12) .
N6 C9 P2 111.81(12) .
N5 C10 N4 113.35(14) .
N4 C11 N6 113.12(14) .
N5 C12 N6 113.30(14) .
O1 C13 O2 124.66(18) .
O1 C13 C14 117.51(17) .
O2 C13 C14 117.74(16) .
C16 C14 C13 105.48(14) .
C16 C14 C15 110.95(13) .
C13 C14 C15 115.25(15) .
O4 C15 O3 122.85(17) .
O4 C15 C14 120.33(17) .
O3 C15 C14 116.81(16) .
C17 C16 C21 119.22(17) .
C17 C16 C14 120.27(17) .
C21 C16 C14 120.40(17) .
C18 C17 C16 120.29(19) .
C19 C18 C17 120.3(2) .
C18 C19 C20 119.90(19) .
C19 C20 C21 120.0(2) .
C16 C21 C20 120.3(2) .
O5 C22 O6 126.06(19) .
O5 C22 C23 118.47(16) .
O6 C22 C23 115.39(16) .
C25 C23 C24 113.29(15) .
C25 C23 C22 108.31(16) .
C24 C23 C22 111.41(14) .
O7 C24 O8 124.02(17) .
O7 C24 C23 124.28(18) .
O8 C24 C23 111.68(15) .
C26 C25 C30 119.08(19) .
C26 C25 C23 120.37(18) .
C30 C25 C23 120.45(17) .
C25 C26 C27 119.0(2) .
C28 C27 C26 121.3(2) .
C27 C28 C29 120.0(2) .
C28 C29 C30 119.7(2) .
C29 C30 C25 120.8(2) .
C1 N1 C4 110.64(13) .
C1 N1 C6 110.60(13) .
C4 N1 C6 108.31(13) .
C1 N1 Ag1 114.18(9) 4_565
C4 N1 Ag1 104.77(10) 4_565
C6 N1 Ag1 108.04(9) 4_565
C5 N2 C4 108.96(13) .
C5 N2 C2 111.48(14) .
C4 N2 C2 111.88(14) .
C6 N3 C3 111.51(13) .
C6 N3 C5 107.98(13) .
C3 N3 C5 111.44(13) .
C6 N3 Ag2 115.29(10) 1_454
C3 N3 Ag2 107.87(9) 1_454
C5 N3 Ag2 102.44(10) 1_454
C11 N4 C7 110.80(13) .
C11 N4 C10 108.11(13) .
C7 N4 C10 111.07(14) .
C11 N4 Ag1 110.85(10) .
C7 N4 Ag1 107.62(9) .
C10 N4 Ag1 108.37(10) .
C12 N5 C10 109.11(15) .
C12 N5 C8 111.96(16) .
C10 N5 C8 112.44(15) .
C9 N6 C11 111.81(14) .
C9 N6 C12 111.38(15) .
C11 N6 C12 108.62(14) .
C13 O1 Ag1 104.73(13) .
C22 O5 Ag2 114.38(13) .
C3 P1 C2 98.11(8) .
C3 P1 C1 97.85(8) .
C2 P1 C1 98.25(8) .
C3 P1 Ag1 119.73(6) .
C2 P1 Ag1 119.18(6) .
C1 P1 Ag1 119.05(6) .
C7 P2 C9 96.99(8) .
C7 P2 C8 98.27(9) .
C9 P2 C8 98.84(9) .
C7 P2 Ag2 114.59(6) .
C9 P2 Ag2 116.92(6) .
C8 P2 Ag2 126.02(7) .
P1 Ag1 N4 120.19(4) .
P1 Ag1 O1 127.05(4) .
N4 Ag1 O1 87.09(5) .
P1 Ag1 N1 117.85(4) 4_666
N4 Ag1 N1 112.73(5) 4_666
O1 Ag1 N1 83.76(5) 4_666
O5 Ag2 P2 134.97(4) .
O5 Ag2 N3 101.24(5) 1_656
P2 Ag2 N3 123.22(4) 1_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.478(2) .
C1 P1 1.8494(16) .
C2 N2 1.471(2) .
C2 P1 1.8450(19) .
C3 N3 1.484(2) .
C3 P1 1.8416(17) .
C4 N2 1.463(2) .
C4 N1 1.485(2) .
C5 N2 1.455(2) .
C5 N3 1.494(2) .
C6 N3 1.478(2) .
C6 N1 1.485(2) .
C7 N4 1.478(2) .
C7 P2 1.8409(17) .
C8 N5 1.465(3) .
C8 P2 1.8488(19) .
C9 N6 1.477(3) .
C9 P2 1.8424(19) .
C10 N5 1.464(2) .
C10 N4 1.492(2) .
C11 N4 1.475(2) .
C11 N6 1.480(2) .
C12 N5 1.455(3) .
C12 N6 1.486(2) .
C13 O1 1.239(2) .
C13 O2 1.275(3) .
C13 C14 1.538(2) .
C14 C16 1.521(2) .
C14 C15 1.543(2) .
C15 O4 1.215(2) .
C15 O3 1.299(2) .
C16 C17 1.392(3) .
C16 C21 1.393(3) .
C17 C18 1.391(3) .
C18 C19 1.384(3) .
C19 C20 1.386(3) .
C20 C21 1.396(3) .
C22 O5 1.250(2) .
C22 O6 1.252(2) .
C22 C23 1.532(3) .
C23 C25 1.510(3) .
C23 C24 1.519(2) .
C24 O7 1.212(2) .
C24 O8 1.315(2) .
C25 C26 1.385(3) .
C25 C30 1.388(3) .
C26 C27 1.397(3) .
C27 C28 1.362(4) .
C28 C29 1.369(4) .
C29 C30 1.388(3) .
N1 Ag1 2.4392(14) 4_565
N3 Ag2 2.3651(14) 1_454
N4 Ag1 2.3674(14) .
O1 Ag1 2.4327(16) .
O5 Ag2 2.2422(15) .
P1 Ag1 2.3629(7) .
P2 Ag2 2.3400(7) .
Ag1 N1 2.4392(14) 4_666
Ag2 N3 2.3652(14) 1_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O4 0.99 2.51 3.363(2) 144.3 4_665
C2 H2A O4 0.99 2.65 3.464(2) 139.6 4_665
C3 H3A O2W 0.99 2.65 3.513(2) 146.3 1_554
C4 H4A O4 0.99 2.47 3.376(3) 152.0 1_554
C5 H5A O1W 0.99 2.51 3.335(3) 140.6 1_554
C5 H5B O4 0.99 2.61 3.478(3) 146.6 1_554
C7 H7A O1 0.99 2.46 3.190(2) 129.9 .
C9 H9B O6 0.99 2.36 3.342(3) 172.1 3_756
C11 H11A O3 0.99 2.57 3.492(2) 155.4 1_655
C23 H23 O8 1.00 2.49 3.478(2) 170.8 3_757
O2W H2D O7 0.82(3) 2.11(3) 2.923(2) 172(3) .
O2W H2C O1W 0.78(3) 2.09(3) 2.859(3) 167(3) .
O8 H8O N6 0.89(3) 1.75(3) 2.624(2) 168(3) 1_556
O1W H1C O6 0.87(3) 1.77(3) 2.630(2) 170(3) 1_455
O1W H1D O6 0.89(3) 2.35(3) 3.187(3) 159(2) 3_656
O3 H3O O2 0.851(16) 1.589(17) 2.417(2) 164(3) .
