#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021320.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_7021320
loop_
_publ_author_name
'Artner, Christine'
'Koyun, Ayse'
'Schubert, Ulrich'
_publ_section_title
;
 Conversion of methacrylate into 2-hydroxy-2-methylpropionate ligands in
 the coordination sphere of a Ag-Zr oxo cluster.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6694
_journal_page_last               6696
_journal_paper_doi               10.1039/c3dt50554e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C88 H118 Ag2 O54 Zr8, 2(C4 H6 O2), 2(C4 H10 O)'
_chemical_formula_sum            'C104 H150 Ag2 O60 Zr8'
_chemical_formula_weight         3305.74
_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                107.950(4)
_cell_angle_beta                 109.560(4)
_cell_angle_gamma                105.640(4)
_cell_formula_units_Z            1
_cell_length_a                   14.6881(15)
_cell_length_b                   16.1286(17)
_cell_length_c                   16.9996(17)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.370
_cell_measurement_theta_min      2.194
_cell_volume                     3283.1(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω- and φ-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  0.1397
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101362
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15281
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+0.3123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                8972
_reflns_number_total             15281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50554e.txt
_cod_data_source_block           Ag2Zr8met
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021320
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
Ag1 Ag 0.77279(3) 0.62124(3) 0.31843(2) 0.02884(10) Uani 1 1 d . . .
Zr1 Zr 0.72842(3) 0.84689(3) 0.72967(2) 0.01214(10) Uani 1 1 d . . .
Zr2 Zr 0.73821(3) 0.78778(3) 0.52358(2) 0.01290(10) Uani 1 1 d . . .
Zr3 Zr 0.51703(3) 0.54053(3) 0.33173(2) 0.01251(10) Uani 1 1 d . . .
Zr4 Zr 0.38528(3) 0.39834(3) 0.44106(2) 0.01059(10) Uani 1 1 d . . .
O1 O 0.72992(19) 0.74539(17) 0.62606(16) 0.0114(6) Uani 1 1 d . . .
O2 O 0.63539(19) 0.64910(18) 0.45479(16) 0.0133(6) Uani 1 1 d . . .
O3 O 0.49268(19) 0.49501(17) 0.42361(15) 0.0111(6) Uani 1 1 d . . .
O4 O 0.3781(2) 0.29721(18) 0.29288(16) 0.0121(6) Uani 1 1 d . . .
O5 O 0.4538(2) 0.38431(19) 0.23408(17) 0.0188(7) Uani 1 1 d . . .
O6 O 0.3502(2) 0.13948(19) 0.17810(18) 0.0174(7) Uani 1 1 d D . .
H6O H 0.366(3) 0.094(2) 0.158(3) 0.021 Uiso 1 1 d D . .
C1 C 0.4121(3) 0.3076(3) 0.2353(3) 0.0151(10) Uani 1 1 d . . .
C2 C 0.4026(3) 0.2175(3) 0.1628(3) 0.0196(10) Uani 1 1 d . . .
C3 C 0.5146(3) 0.2272(3) 0.1803(3) 0.0298(12) Uani 1 1 d . . .
H3A H 0.5532 0.2329 0.2426 0.045 Uiso 1 1 calc R . .
H3B H 0.5519 0.2844 0.1757 0.045 Uiso 1 1 calc R . .
H3C H 0.5106 0.1703 0.1339 0.045 Uiso 1 1 calc R . .
C4 C 0.3366(4) 0.2018(3) 0.0649(3) 0.0306(12) Uani 1 1 d . . .
H4A H 0.3308 0.1427 0.0200 0.046 Uiso 1 1 calc R . .
H4B H 0.3709 0.2561 0.0550 0.046 Uiso 1 1 calc R . .
H4C H 0.2655 0.1963 0.0564 0.046 Uiso 1 1 calc R . .
O7 O 0.7520(2) 0.99238(19) 0.78845(17) 0.0197(7) Uani 1 1 d . . .
O8 O 0.8130(2) 1.1388(2) 0.79770(18) 0.0265(8) Uani 1 1 d . . .
O9 O 0.7692(2) 0.90992(18) 0.64225(16) 0.0145(6) Uani 1 1 d . . .
C5 C 0.7894(3) 1.0520(3) 0.7599(3) 0.0197(10) Uani 1 1 d . . .
C6 C 0.8056(3) 1.0124(3) 0.6733(3) 0.0174(10) Uani 1 1 d . . .
C7 C 0.7390(3) 1.0346(3) 0.6001(3) 0.0248(11) Uani 1 1 d . . .
H7A H 0.7522 1.0146 0.5459 0.037 Uiso 1 1 calc R . .
H7B H 0.7579 1.1036 0.6254 0.037 Uiso 1 1 calc R . .
H7C H 0.6636 1.0000 0.5814 0.037 Uiso 1 1 calc R . .
C8 C 0.9239(3) 1.0581(3) 0.7012(3) 0.0241(11) Uani 1 1 d . . .
H8A H 0.9633 1.0408 0.7479 0.036 Uiso 1 1 calc R . .
H8B H 0.9490 1.1280 0.7273 0.036 Uiso 1 1 calc R . .
H8C H 0.9354 1.0351 0.6464 0.036 Uiso 1 1 calc R . .
O10 O 0.7360(2) 0.7595(2) 0.38025(17) 0.0196(7) Uani 1 1 d . . .
O11 O 0.8276(2) 0.90267(19) 0.49470(18) 0.0214(7) Uani 1 1 d . . .
C9 C 0.7925(3) 0.8483(3) 0.4091(3) 0.0204(10) Uani 1 1 d . . .
C10 C 0.8132(4) 0.8868(3) 0.3456(3) 0.0280(12) Uani 1 1 d . . .
C11 C 0.8769(4) 0.9808(4) 0.3814(3) 0.0397(14) Uani 1 1 d . . .
H11A H 0.8898 1.0076 0.3416 0.048 Uiso 1 1 calc R . .
H11B H 0.9088 1.0200 0.4463 0.048 Uiso 1 1 calc R . .
C12 C 0.7609(5) 0.8211(4) 0.2475(3) 0.0544(17) Uani 1 1 d . . .
H12A H 0.7784 0.8557 0.2125 0.082 Uiso 1 1 calc R . .
H12B H 0.6838 0.7937 0.2252 0.082 Uiso 1 1 calc R . .
H12C H 0.7851 0.7695 0.2386 0.082 Uiso 1 1 calc R . .
O12 O 0.9345(2) 0.6988(2) 0.45473(19) 0.0295(8) Uani 1 1 d . . .
O13 O 0.8752(2) 0.7641(2) 0.55060(18) 0.0222(7) Uani 1 1 d . . .
C13 C 0.9467(3) 0.7443(3) 0.5337(3) 0.0198(10) Uani 1 1 d . . .
C14 C 1.0515(3) 0.7778(3) 0.6159(3) 0.0251(11) Uani 1 1 d . . .
C15 C 1.0564(4) 0.8054(3) 0.7006(3) 0.0389(14) Uani 1 1 d . . .
H15A H 1.1213 0.8251 0.7534 0.047 Uiso 1 1 calc R . .
H15B H 0.9950 0.8053 0.7079 0.047 Uiso 1 1 calc R . .
C16 C 1.1422(4) 0.7752(4) 0.5967(3) 0.0448(15) Uani 1 1 d . . .
H16A H 1.2060 0.7998 0.6554 0.067 Uiso 1 1 calc R . .
H16B H 1.1545 0.8150 0.5647 0.067 Uiso 1 1 calc R . .
H16C H 1.1260 0.7090 0.5573 0.067 Uiso 1 1 calc R . .
O14 O 0.6576(2) 0.5028(2) 0.17147(19) 0.0304(8) Uani 1 1 d . . .
O15 O 0.5480(2) 0.54471(19) 0.22060(17) 0.0186(7) Uani 1 1 d . . .
C17 C 0.5678(4) 0.4961(3) 0.1572(3) 0.0204(10) Uani 1 1 d . . .
C18 C 0.4755(4) 0.4318(3) 0.0624(3) 0.0259(11) Uani 1 1 d . . .
C19 C 0.4942(4) 0.3732(3) -0.0030(3) 0.0383(14) Uani 1 1 d . . .
H19A H 0.4382 0.3318 -0.0639 0.046 Uiso 1 1 calc R . .
H19B H 0.5631 0.3743 0.0129 0.046 Uiso 1 1 calc R . .
C20 C 0.3746(4) 0.4356(4) 0.0454(3) 0.0405(14) Uani 1 1 d . . .
H20A H 0.3240 0.3947 -0.0202 0.061 Uiso 1 1 calc R . .
H20B H 0.3827 0.5018 0.0608 0.061 Uiso 1 1 calc R . .
H20C H 0.3482 0.4130 0.0841 0.061 Uiso 1 1 calc R . .
O16 O 0.4296(2) 0.17943(19) 0.36864(17) 0.0170(7) Uani 1 1 d . . .
O17 O 0.5015(2) 0.33498(18) 0.46763(16) 0.0139(6) Uani 1 1 d . . .
C21 C 0.5063(3) 0.2555(3) 0.4380(2) 0.0121(9) Uani 1 1 d . . .
C22 C 0.6076(3) 0.2487(3) 0.4856(3) 0.0162(10) Uani 1 1 d . . .
C23 C 0.6915(3) 0.3289(3) 0.5577(3) 0.0319(13) Uani 1 1 d . . .
H23A H 0.7564 0.3257 0.5895 0.038 Uiso 1 1 calc R . .
H23B H 0.6852 0.3881 0.5763 0.038 Uiso 1 1 calc R . .
C24 C 0.6104(4) 0.1558(3) 0.4528(3) 0.0319(12) Uani 1 1 d . . .
H24A H 0.5935 0.1323 0.3870 0.048 Uiso 1 1 calc R . .
H24B H 0.5581 0.1108 0.4606 0.048 Uiso 1 1 calc R . .
H24C H 0.6815 0.1614 0.4887 0.048 Uiso 1 1 calc R . .
O18 O 0.6016(2) 0.80724(19) 0.44969(17) 0.0162(7) Uani 1 1 d . . .
O19 O 0.4897(2) 0.66516(19) 0.32551(17) 0.0174(7) Uani 1 1 d . . .
C25 C 0.5204(3) 0.7538(3) 0.3705(3) 0.0168(10) Uani 1 1 d . . .
C26 C 0.4562(3) 0.7997(3) 0.3282(3) 0.0257(11) Uani 1 1 d . . .
C27 C 0.4861(4) 0.8967(3) 0.3737(3) 0.0409(14) Uani 1 1 d . . .
H27A H 0.4439 0.9259 0.3477 0.049 Uiso 1 1 calc R . .
H27B H 0.5489 0.9345 0.4312 0.049 Uiso 1 1 calc R . .
C28 C 0.3635(4) 0.7379(4) 0.2421(4) 0.072(2) Uani 1 1 d . . .
H28A H 0.3199 0.7726 0.2271 0.108 Uiso 1 1 calc R . .
H28B H 0.3225 0.6823 0.2469 0.108 Uiso 1 1 calc R . .
H28C H 0.3842 0.7162 0.1929 0.108 Uiso 1 1 calc R . .
O20 O 0.3474(2) 0.49409(19) 0.26603(17) 0.0192(7) Uani 1 1 d . . .
O21 O 0.2713(2) 0.40738(18) 0.32538(16) 0.0152(7) Uani 1 1 d . . .
C29 C 0.2674(3) 0.4429(3) 0.2688(3) 0.0172(10) Uani 1 1 d . . .
C30 C 0.1595(3) 0.4239(3) 0.2005(3) 0.0201(10) Uani 1 1 d . . .
C31 C 0.1515(4) 0.4544(3) 0.1337(3) 0.0389(14) Uani 1 1 d . . .
H31A H 0.0837 0.4425 0.0894 0.047 Uiso 1 1 calc R . .
H31B H 0.2138 0.4878 0.1312 0.047 Uiso 1 1 calc R . .
C32 C 0.0691(3) 0.3723(3) 0.2101(3) 0.0313(12) Uani 1 1 d . . .
H32A H 0.0034 0.3647 0.1620 0.047 Uiso 1 1 calc R . .
H32B H 0.0763 0.4085 0.2716 0.047 Uiso 1 1 calc R . .
H32C H 0.0667 0.3091 0.2032 0.047 Uiso 1 1 calc R . .
O22 O 0.6507(2) 0.49542(19) 0.36016(17) 0.0174(7) Uani 1 1 d . . .
O23 O 0.7059(2) 0.52994(18) 0.51107(17) 0.0156(7) Uani 1 1 d . . .
C33 C 0.7132(3) 0.5016(3) 0.4358(3) 0.0170(10) Uani 1 1 d . . .
C34 C 0.8020(3) 0.4725(3) 0.4381(3) 0.0204(10) Uani 1 1 d . . .
C35 C 0.8044(4) 0.4294(3) 0.3569(3) 0.0411(15) Uani 1 1 d . . .
H35A H 0.8609 0.4113 0.3571 0.049 Uiso 1 1 calc R . .
H35B H 0.7495 0.4173 0.2998 0.049 Uiso 1 1 calc R . .
C36 C 0.8821(3) 0.4940(3) 0.5288(3) 0.0303(12) Uani 1 1 d . . .
H36A H 0.9299 0.4635 0.5208 0.045 Uiso 1 1 calc R . .
H36B H 0.8473 0.4694 0.5620 0.045 Uiso 1 1 calc R . .
H36C H 0.9231 0.5635 0.5646 0.045 Uiso 1 1 calc R . .
O24 O 0.8221(2) 0.8177(2) 0.84305(17) 0.0208(7) Uani 1 1 d . . .
O25 O 0.9090(2) 0.9176(2) 0.80563(18) 0.0232(7) Uani 1 1 d . . .
C37 C 0.9109(3) 0.8772(3) 0.8587(3) 0.0174(10) Uani 1 1 d . . .
C38 C 1.0109(3) 0.8963(3) 0.9368(3) 0.0204(11) Uani 1 1 d . . .
C39 C 1.1040(4) 0.9560(3) 0.9472(3) 0.0342(13) Uani 1 1 d . . .
H39A H 1.1693 0.9712 0.9973 0.041 Uiso 1 1 calc R . .
H39B H 1.1037 0.9824 0.9043 0.041 Uiso 1 1 calc R . .
C40 C 1.0009(4) 0.8516(3) 0.9973(3) 0.0340(13) Uani 1 1 d . . .
H40A H 1.0717 0.8665 1.0436 0.051 Uiso 1 1 calc R . .
H40B H 0.9619 0.7820 0.9603 0.051 Uiso 1 1 calc R . .
H40C H 0.9622 0.8760 1.0289 0.051 Uiso 1 1 calc R . .
O26 O 0.8893(3) 0.6787(3) 0.2536(2) 0.0575(12) Uani 1 1 d . . .
O27 O 1.0374(3) 0.6779(3) 0.3482(2) 0.0468(10) Uani 1 1 d D . .
H27O H 1.004(3) 0.681(4) 0.379(3) 0.056 Uiso 1 1 d D . .
C41 C 0.9729(5) 0.6722(3) 0.2683(3) 0.0364(13) Uani 1 1 d . . .
C42 C 1.0131(4) 0.6652(4) 0.1995(3) 0.0383(13) Uani 1 1 d . . .
C43 C 1.0955(5) 0.6497(4) 0.2107(4) 0.068(2) Uani 1 1 d . . .
H43A H 1.1320 0.6424 0.2642 0.082 Uiso 1 1 calc R . .
H43B H 1.1208 0.6453 0.1656 0.082 Uiso 1 1 calc R . .
C44 C 0.9489(4) 0.6740(4) 0.1147(3) 0.0541(17) Uani 1 1 d . . .
H44A H 0.9820 0.6673 0.0731 0.081 Uiso 1 1 calc R . .
H44B H 0.9463 0.7369 0.1338 0.081 Uiso 1 1 calc R . .
H44C H 0.8765 0.6235 0.0822 0.081 Uiso 1 1 calc R . .
O28 O 0.3946(3) 0.9971(2) 0.1098(2) 0.0367(9) Uani 1 1 d D . .
H28 H 0.339(3) 0.947(2) 0.078(3) 0.055 Uiso 1 1 d D . .
C45 C 0.4645(4) 0.9884(4) 0.1864(4) 0.0490(16) Uani 1 1 d . . .
H45A H 0.4265 0.9717 0.2214 0.059 Uiso 1 1 calc R . .
H45B H 0.5261 1.0510 0.2288 0.059 Uiso 1 1 calc R . .
C46 C 0.5047(5) 0.9117(4) 0.1546(4) 0.0580(17) Uani 1 1 d . . .
H46A H 0.5589 0.9142 0.2100 0.070 Uiso 1 1 calc R . .
H46B H 0.4448 0.8477 0.1223 0.070 Uiso 1 1 calc R . .
C47 C 0.5523(4) 0.9233(4) 0.0907(4) 0.0614(18) Uani 1 1 d . . .
H47A H 0.5677 0.8672 0.0671 0.074 Uiso 1 1 calc R . .
H47B H 0.4992 0.9239 0.0367 0.074 Uiso 1 1 calc R . .
C48 C 0.6524(5) 1.0127(4) 0.1357(4) 0.079(2) Uani 1 1 d . . .
H48A H 0.6369 1.0690 0.1553 0.119 Uiso 1 1 calc R . .
H48B H 0.6806 1.0141 0.0912 0.119 Uiso 1 1 calc R . .
H48C H 0.7050 1.0136 0.1901 0.119 Uiso 1 1 calc R . .
O29 O 0.7679(3) 0.1776(3) -0.0031(3) 0.0361(14) Uani 0.810(7) 1 d P A 1
O30 O 0.8320(4) 0.2743(3) -0.0602(3) 0.0312(13) Uani 0.810(7) 1 d PD A 1
H30 H 0.820(5) 0.220(2) -0.097(3) 0.047 Uiso 0.810(7) 1 d PD A 1
C49 C 0.7938(7) 0.2570(7) -0.0053(4) 0.024(2) Uani 0.810(7) 1 d P A 1
C50 C 0.7808(9) 0.3359(7) 0.0547(7) 0.028(2) Uani 0.810(7) 1 d P A 1
C51 C 0.8006(5) 0.4193(4) 0.0461(4) 0.0406(19) Uani 0.810(7) 1 d P A 1
H51A H 0.7894 0.4694 0.0832 0.049 Uiso 0.810(7) 1 calc PR A 1
H51B H 0.8255 0.4275 0.0029 0.049 Uiso 0.810(7) 1 calc PR A 1
C52 C 0.7429(6) 0.3191(6) 0.1190(5) 0.057(2) Uani 0.810(7) 1 d P A 1
H52A H 0.7245 0.3713 0.1461 0.086 Uiso 0.810(7) 1 calc PR A 1
H52B H 0.7986 0.3165 0.1685 0.086 Uiso 0.810(7) 1 calc PR A 1
H52C H 0.6798 0.2581 0.0859 0.086 Uiso 0.810(7) 1 calc PR A 1
O29B O 0.7653(13) 0.1882(13) -0.0627(13) 0.024(5) Uiso 0.190(7) 1 d PD A 2
H29B H 0.742(17) 0.150(13) -0.119(5) 0.037 Uiso 0.190(7) 1 d PD A 2
O30B O 0.8623(15) 0.3418(16) -0.0273(13) 0.037(6) Uiso 0.190(7) 1 d PD A 2
C49B C 0.806(6) 0.2785(17) -0.012(4) 0.11(3) Uiso 0.190(7) 1 d PD A 2
C50B C 0.784(5) 0.318(2) 0.066(3) 0.033(17) Uiso 0.190(7) 1 d PD A 2
C51B C 0.815(3) 0.420(2) 0.115(2) 0.066(11) Uiso 0.190(7) 1 d PD A 2
H51C H 0.8066 0.4435 0.1697 0.080 Uiso 0.190(7) 1 calc PR A 2
H51D H 0.8430 0.4623 0.0929 0.080 Uiso 0.190(7) 1 calc PR A 2
C52B C 0.740(3) 0.248(2) 0.095(2) 0.054(10) Uiso 0.190(7) 1 d PD A 2
H52D H 0.6775 0.1933 0.0416 0.082 Uiso 0.190(7) 1 calc PR A 2
H52E H 0.7202 0.2775 0.1424 0.082 Uiso 0.190(7) 1 calc PR A 2
H52F H 0.7938 0.2256 0.1213 0.082 Uiso 0.190(7) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
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'
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
O14 Ag1 O12 152.84(11) . .
O14 Ag1 O10 119.54(10) . .
O12 Ag1 O10 87.19(10) . .
O14 Ag1 O26 87.33(12) . .
O12 Ag1 O26 81.89(11) . .
O10 Ag1 O26 102.08(12) . .
O1 Zr1 O7 144.52(11) . .
O1 Zr1 O16 88.24(10) . 2_666
O7 Zr1 O16 85.70(10) . 2_666
O1 Zr1 O9 71.60(10) . .
O7 Zr1 O9 72.92(10) . .
O16 Zr1 O9 79.49(10) 2_666 .
O1 Zr1 O24 96.02(10) . .
O7 Zr1 O24 107.99(10) . .
O16 Zr1 O24 146.66(11) 2_666 .
O9 Zr1 O24 133.19(10) . .
O1 Zr1 O6 140.01(10) . 2_666
O7 Zr1 O6 72.85(10) . 2_666
O16 Zr1 O6 79.81(10) 2_666 2_666
O9 Zr1 O6 140.97(10) . 2_666
O24 Zr1 O6 75.79(10) . 2_666
O1 Zr1 O4 72.12(10) . 2_666
O7 Zr1 O4 138.92(10) . 2_666
O16 Zr1 O4 75.87(10) 2_666 2_666
O9 Zr1 O4 136.30(9) . 2_666
O24 Zr1 O4 74.11(10) . 2_666
O6 Zr1 O4 67.98(9) 2_666 2_666
O1 Zr1 O25 91.17(10) . .
O7 Zr1 O25 80.74(11) . .
O16 Zr1 O25 155.69(11) 2_666 .
O9 Zr1 O25 77.28(10) . .
O24 Zr1 O25 57.53(11) . .
O6 Zr1 O25 114.73(10) 2_666 .
O4 Zr1 O25 126.87(10) 2_666 .
O1 Zr1 C37 95.30(11) . .
O7 Zr1 C37 93.72(12) . .
O16 Zr1 C37 174.59(12) 2_666 .
O9 Zr1 C37 105.50(13) . .
O24 Zr1 C37 28.92(12) . .
O6 Zr1 C37 94.87(12) 2_666 .
O4 Zr1 C37 101.30(12) 2_666 .
O25 Zr1 C37 28.66(11) . .
O1 Zr1 Zr2 34.64(8) . .
O7 Zr1 Zr2 110.31(8) . .
O16 Zr1 Zr2 76.38(7) 2_666 .
O9 Zr1 Zr2 37.94(6) . .
O24 Zr1 Zr2 123.27(7) . .
O6 Zr1 Zr2 155.58(7) 2_666 .
O4 Zr1 Zr2 100.65(6) 2_666 .
O25 Zr1 Zr2 89.49(7) . .
C37 Zr1 Zr2 108.82(9) . .
O1 Zr1 Zr4 30.26(7) . 2_666
O7 Zr1 Zr4 158.60(7) . 2_666
O16 Zr1 Zr4 74.31(7) 2_666 2_666
O9 Zr1 Zr4 95.54(6) . 2_666
O24 Zr1 Zr4 93.09(7) . 2_666
O6 Zr1 Zr4 110.10(7) 2_666 2_666
O4 Zr1 Zr4 43.19(6) 2_666 2_666
O25 Zr1 Zr4 114.93(7) . 2_666
C37 Zr1 Zr4 106.90(9) . 2_666
Zr2 Zr1 Zr4 58.046(12) . 2_666
O2 Zr2 O13 96.40(11) . .
O2 Zr2 O1 74.61(10) . .
O13 Zr2 O1 85.74(10) . .
O2 Zr2 O18 82.77(10) . .
O13 Zr2 O18 158.76(10) . .
O1 Zr2 O18 114.19(10) . .
O2 Zr2 O9 135.52(10) . .
O13 Zr2 O9 108.34(10) . .
O1 Zr2 O9 71.17(10) . .
O18 Zr2 O9 86.11(10) . .
O2 Zr2 O11 138.91(10) . .
O13 Zr2 O11 82.06(11) . .
O1 Zr2 O11 145.30(10) . .
O18 Zr2 O11 84.74(10) . .
O9 Zr2 O11 82.07(10) . .
O2 Zr2 O10 82.30(10) . .
O13 Zr2 O10 82.15(10) . .
O1 Zr2 O10 152.50(10) . .
O18 Zr2 O10 76.70(10) . .
O9 Zr2 O10 136.19(10) . .
O11 Zr2 O10 56.72(9) . .
O2 Zr2 C9 110.62(12) . .
O13 Zr2 C9 82.65(12) . .
O1 Zr2 C9 167.71(11) . .
O18 Zr2 C9 77.87(12) . .
O9 Zr2 C9 108.79(12) . .
O11 Zr2 C9 28.29(11) . .
O10 Zr2 C9 28.52(10) . .
O2 Zr2 Zr1 100.43(7) . .
O13 Zr2 Zr1 103.41(7) . .
O1 Zr2 Zr1 33.27(7) . .
O18 Zr2 Zr1 97.58(7) . .
O9 Zr2 Zr1 38.86(7) . .
O11 Zr2 Zr1 119.98(7) . .
O10 Zr2 Zr1 173.39(7) . .
C9 Zr2 Zr1 147.57(10) . .
O2 Zr2 Zr4 38.31(7) . 2_666
O13 Zr2 Zr4 93.37(8) . 2_666
O1 Zr2 Zr4 36.41(7) . 2_666
O18 Zr2 Zr4 98.73(8) . 2_666
O9 Zr2 Zr4 102.33(7) . 2_666
O11 Zr2 Zr4 174.51(7) . 2_666
O10 Zr2 Zr4 119.79(7) . 2_666
C9 Zr2 Zr4 148.29(9) . 2_666
Zr1 Zr2 Zr4 63.959(13) . 2_666
O3 Zr3 O2 78.07(10) . .
O3 Zr3 O15 160.72(10) . .
O2 Zr3 O15 111.03(10) . .
O3 Zr3 O20 84.59(10) . .
O2 Zr3 O20 132.80(10) . .
O15 Zr3 O20 99.59(10) . .
O3 Zr3 O19 119.76(10) . .
O2 Zr3 O19 77.59(10) . .
O15 Zr3 O19 79.33(10) . .
O20 Zr3 O19 73.76(10) . .
O3 Zr3 O22 84.94(10) . .
O2 Zr3 O22 75.74(10) . .
O15 Zr3 O22 81.18(10) . .
O20 Zr3 O22 146.07(10) . .
O19 Zr3 O22 138.41(10) . .
O3 Zr3 O5 86.38(10) . .
O2 Zr3 O5 144.68(10) . .
O15 Zr3 O5 76.57(10) . .
O20 Zr3 O5 75.78(10) . .
O19 Zr3 O5 136.96(10) . .
O22 Zr3 O5 71.42(10) . .
O3 Zr3 Zr4 38.01(7) . 2_666
O2 Zr3 Zr4 40.07(8) . 2_666
O15 Zr3 Zr4 147.48(7) . 2_666
O20 Zr3 Zr4 111.98(7) . 2_666
O19 Zr3 Zr4 101.61(7) . 2_666
O22 Zr3 Zr4 76.99(6) . 2_666
O5 Zr3 Zr4 117.74(7) . 2_666
O3 Zr4 O1 142.40(9) . 2_666
O3 Zr4 O3 72.20(11) . 2_666
O1 Zr4 O3 140.34(10) 2_666 2_666
O3 Zr4 O23 107.08(10) . 2_666
O1 Zr4 O23 98.87(9) 2_666 2_666
O3 Zr4 O23 80.00(9) 2_666 2_666
O3 Zr4 O21 81.85(10) . .
O1 Zr4 O21 81.94(10) 2_666 .
O3 Zr4 O21 132.28(10) 2_666 .
O23 Zr4 O21 70.17(9) 2_666 .
O3 Zr4 O17 86.19(10) . .
O1 Zr4 O17 84.65(10) 2_666 .
O3 Zr4 O17 78.51(9) 2_666 .
O23 Zr4 O17 149.79(9) 2_666 .
O21 Zr4 O17 139.70(9) . .
O3 Zr4 O2 142.57(9) . 2_666
O1 Zr4 O2 69.89(9) 2_666 2_666
O3 Zr4 O2 71.57(9) 2_666 2_666
O23 Zr4 O2 75.39(10) 2_666 2_666
O21 Zr4 O2 130.92(10) . 2_666
O17 Zr4 O2 77.81(9) . 2_666
O3 Zr4 O4 77.04(9) . .
O1 Zr4 O4 65.62(9) 2_666 .
O3 Zr4 O4 136.33(9) 2_666 .
O23 Zr4 O4 139.53(9) 2_666 .
O21 Zr4 O4 70.70(9) . .
O17 Zr4 O4 69.13(9) . .
O2 Zr4 O4 125.94(9) 2_666 .
O3 Zr4 Zr3 107.11(6) . 2_666
O1 Zr4 Zr3 105.83(7) 2_666 2_666
O3 Zr4 Zr3 35.27(7) 2_666 2_666
O23 Zr4 Zr3 74.19(7) 2_666 2_666
O21 Zr4 Zr3 144.30(7) . 2_666
O17 Zr4 Zr3 75.99(6) . 2_666
O2 Zr4 Zr3 36.30(6) 2_666 2_666
O4 Zr4 Zr3 144.57(6) . 2_666
O3 Zr4 Zr2 163.36(7) . 2_666
O1 Zr4 Zr2 35.69(7) 2_666 2_666
O3 Zr4 Zr2 105.04(7) 2_666 2_666
O23 Zr4 Zr2 88.22(7) 2_666 2_666
O21 Zr4 Zr2 110.19(7) . 2_666
O17 Zr4 Zr2 77.21(7) . 2_666
O2 Zr4 Zr2 34.30(6) 2_666 2_666
O4 Zr4 Zr2 95.73(6) . 2_666
Zr3 Zr4 Zr2 70.162(14) 2_666 2_666
O3 Zr4 Zr4 36.86(6) . 2_666
O1 Zr4 Zr4 165.10(7) 2_666 2_666
O3 Zr4 Zr4 35.34(7) 2_666 2_666
O23 Zr4 Zr4 93.95(7) 2_666 2_666
O21 Zr4 Zr4 109.74(7) . 2_666
O17 Zr4 Zr4 80.45(7) . 2_666
O2 Zr4 Zr4 106.45(6) 2_666 2_666
O4 Zr4 Zr4 108.63(6) . 2_666
Zr3 Zr4 Zr4 70.393(14) 2_666 2_666
Zr2 Zr4 Zr4 138.21(2) 2_666 2_666
O3 Zr4 Zr1 115.06(6) . 2_666
O1 Zr4 Zr1 28.56(6) 2_666 2_666
O3 Zr4 Zr1 146.15(7) 2_666 2_666
O23 Zr4 Zr1 124.21(7) 2_666 2_666
O21 Zr4 Zr1 81.14(7) . 2_666
O17 Zr4 Zr1 69.47(6) . 2_666
O2 Zr4 Zr1 90.75(6) 2_666 2_666
O4 Zr4 Zr1 38.25(6) . 2_666
Zr3 Zr4 Zr1 122.116(16) 2_666 2_666
Zr2 Zr4 Zr1 57.994(13) 2_666 2_666
Zr4 Zr4 Zr1 141.314(19) 2_666 2_666
Zr1 O1 Zr2 112.09(12) . .
Zr1 O1 Zr4 121.18(12) . 2_666
Zr2 O1 Zr4 107.91(10) . 2_666
Zr2 O2 Zr3 146.79(14) . .
Zr2 O2 Zr4 107.38(10) . 2_666
Zr3 O2 Zr4 103.63(11) . 2_666
Zr3 O3 Zr4 144.50(12) . .
Zr3 O3 Zr4 106.72(11) . 2_666
Zr4 O3 Zr4 107.80(11) . 2_666
C1 O4 Zr1 122.5(2) . 2_666
C1 O4 Zr4 138.8(3) . .
Zr1 O4 Zr4 98.56(10) 2_666 .
C1 O5 Zr3 135.2(3) . .
C2 O6 Zr1 123.5(2) . 2_666
O5 C1 O4 125.8(4) . .
O5 C1 C2 117.2(4) . .
O4 C1 C2 117.0(4) . .
O6 C2 C4 109.3(3) . .
O6 C2 C1 106.0(3) . .
C4 C2 C1 111.5(4) . .
O6 C2 C3 110.2(4) . .
C4 C2 C3 111.8(4) . .
C1 C2 C3 107.9(3) . .
C5 O7 Zr1 122.2(3) . .
C6 O9 Zr2 137.5(2) . .
C6 O9 Zr1 119.3(2) . .
Zr2 O9 Zr1 103.19(11) . .
O8 C5 O7 124.0(4) . .
O8 C5 C6 118.4(4) . .
O7 C5 C6 117.6(4) . .
O9 C6 C7 110.6(3) . .
O9 C6 C8 110.2(3) . .
C7 C6 C8 112.7(4) . .
O9 C6 C5 106.8(3) . .
C7 C6 C5 107.9(3) . .
C8 C6 C5 108.4(3) . .
C9 O10 Zr2 91.3(2) . .
C9 O10 Ag1 129.1(3) . .
Zr2 O10 Ag1 113.01(12) . .
C9 O11 Zr2 94.7(3) . .
O11 C9 O10 117.0(4) . .
O11 C9 C10 121.3(4) . .
O10 C9 C10 121.7(4) . .
O11 C9 Zr2 57.1(2) . .
O10 C9 Zr2 60.2(2) . .
C10 C9 Zr2 173.1(3) . .
C11 C10 C12 124.2(5) . .
C11 C10 C9 118.5(4) . .
C12 C10 C9 117.3(4) . .
C13 O12 Ag1 125.2(3) . .
C13 O13 Zr2 157.1(3) . .
O12 C13 O13 124.1(4) . .
O12 C13 C14 119.0(4) . .
O13 C13 C14 117.0(4) . .
C15 C14 C16 124.4(4) . .
C15 C14 C13 118.5(4) . .
C16 C14 C13 117.1(4) . .
C17 O14 Ag1 107.6(2) . .
C17 O15 Zr3 141.3(3) . .
O14 C17 O15 122.6(4) . .
O14 C17 C18 120.3(4) . .
O15 C17 C18 117.1(4) . .
C19 C18 C20 124.3(4) . .
C19 C18 C17 117.3(4) . .
C20 C18 C17 118.4(4) . .
C21 O16 Zr1 132.0(2) . 2_666
C21 O17 Zr4 139.5(2) . .
O17 C21 O16 124.2(4) . .
O17 C21 C22 118.4(3) . .
O16 C21 C22 117.4(3) . .
C23 C22 C24 123.6(4) . .
C23 C22 C21 118.8(4) . .
C24 C22 C21 117.6(4) . .
C25 O18 Zr2 132.2(3) . .
C25 O19 Zr3 143.9(3) . .
O19 C25 O18 125.4(4) . .
O19 C25 C26 117.0(4) . .
O18 C25 C26 117.5(4) . .
C27 C26 C28 123.6(5) . .
C27 C26 C25 119.9(4) . .
C28 C26 C25 116.5(4) . .
C29 O20 Zr3 138.1(3) . .
C29 O21 Zr4 141.3(3) . .
O21 C29 O20 125.0(4) . .
O21 C29 C30 117.0(4) . .
O20 C29 C30 118.0(4) . .
C31 C30 C32 124.1(4) . .
C31 C30 C29 118.7(4) . .
C32 C30 C29 117.1(4) . .
C33 O22 Zr3 128.7(2) . .
C33 O23 Zr4 134.4(3) . 2_666
O22 C33 O23 124.9(4) . .
O22 C33 C34 118.3(4) . .
O23 C33 C34 116.8(4) . .
C35 C34 C36 124.1(4) . .
C35 C34 C33 118.8(4) . .
C36 C34 C33 117.1(4) . .
C37 O24 Zr1 93.5(3) . .
C37 O25 Zr1 91.6(2) . .
O25 C37 O24 117.2(4) . .
O25 C37 C38 122.8(4) . .
O24 C37 C38 120.0(4) . .
O25 C37 Zr1 59.7(2) . .
O24 C37 Zr1 57.6(2) . .
C38 C37 Zr1 175.7(3) . .
C39 C38 C40 125.3(4) . .
C39 C38 C37 117.6(4) . .
C40 C38 C37 117.1(4) . .
C41 O26 Ag1 124.3(4) . .
O26 C41 O27 123.6(5) . .
O26 C41 C42 120.6(5) . .
O27 C41 C42 115.6(5) . .
C43 C42 C41 120.8(6) . .
C43 C42 C44 122.9(5) . .
C41 C42 C44 116.2(5) . .
O28 C45 C46 112.4(4) . .
C47 C46 C45 113.7(5) . .
C48 C47 C46 113.9(5) . .
O29 C49 O30 122.8(6) . .
O29 C49 C50 120.6(9) . .
O30 C49 C50 116.6(10) . .
C51 C50 C52 122.7(7) . .
C51 C50 C49 120.1(9) . .
C52 C50 C49 117.2(10) . .
O29B C49B O30B 124(3) . .
O29B C49B C50B 121(3) . .
O30B C49B C50B 115(2) . .
C52B C50B C51B 123(3) . .
C52B C50B C49B 114(3) . .
C51B C50B C49B 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O14 2.289(3) .
Ag1 O12 2.346(3) .
Ag1 O10 2.440(3) .
Ag1 O26 2.457(4) .
Zr1 O1 2.013(2) .
Zr1 O7 2.124(3) .
Zr1 O16 2.190(3) 2_666
Zr1 O9 2.191(3) .
Zr1 O24 2.227(3) .
Zr1 O6 2.231(3) 2_666
Zr1 O4 2.255(3) 2_666
Zr1 O25 2.274(3) .
Zr1 C37 2.633(4) .
Zr1 Zr2 3.3995(6) .
Zr1 Zr4 3.6019(7) 2_666
Zr2 O2 2.009(3) .
Zr2 O13 2.076(3) .
Zr2 O1 2.085(3) .
Zr2 O18 2.144(3) .
Zr2 O9 2.147(2) .
Zr2 O11 2.254(3) .
Zr2 O10 2.324(3) .
Zr2 C9 2.677(4) .
Zr2 Zr4 3.4014(7) 2_666
Zr3 O3 2.011(3) .
Zr3 O2 2.032(2) .
Zr3 O15 2.101(3) .
Zr3 O20 2.152(3) .
Zr3 O19 2.180(3) .
Zr3 O22 2.230(3) .
Zr3 O5 2.257(3) .
Zr3 Zr4 3.3361(6) 2_666
Zr4 O3 2.069(3) .
Zr4 O1 2.122(2) 2_666
Zr4 O3 2.145(2) 2_666
Zr4 O23 2.186(3) 2_666
Zr4 O21 2.190(3) .
Zr4 O17 2.208(3) .
Zr4 O2 2.210(3) 2_666
Zr4 O4 2.493(2) .
Zr4 Zr3 3.3361(6) 2_666
Zr4 Zr2 3.4014(7) 2_666
Zr4 Zr4 3.4051(8) 2_666
Zr4 Zr1 3.6019(7) 2_666
O1 Zr4 2.122(2) 2_666
O2 Zr4 2.210(3) 2_666
O3 Zr4 2.145(2) 2_666
O4 C1 1.273(5) .
O4 Zr1 2.255(3) 2_666
O5 C1 1.233(5) .
O6 C2 1.435(5) .
O6 Zr1 2.231(3) 2_666
C1 C2 1.524(5) .
C2 C4 1.518(6) .
C2 C3 1.524(6) .
O7 C5 1.281(5) .
O8 C5 1.236(5) .
O9 C6 1.447(4) .
C5 C6 1.540(5) .
C6 C7 1.511(6) .
C6 C8 1.527(6) .
O10 C9 1.278(5) .
O11 C9 1.273(4) .
C9 C10 1.476(6) .
C10 C11 1.352(6) .
C10 C12 1.451(6) .
O12 C13 1.239(5) .
O13 C13 1.270(5) .
C13 C14 1.503(6) .
C14 C15 1.340(6) .
C14 C16 1.481(6) .
O14 C17 1.227(5) .
O15 C17 1.294(5) .
C17 C18 1.503(6) .
C18 C19 1.378(6) .
C18 C20 1.434(6) .
O16 C21 1.280(4) .
O16 Zr1 2.190(3) 2_666
O17 C21 1.255(4) .
C21 C22 1.489(5) .
C22 C23 1.359(5) .
C22 C24 1.445(5) .
O18 C25 1.278(5) .
O19 C25 1.257(5) .
C25 C26 1.484(6) .
C26 C27 1.377(6) .
C26 C28 1.424(6) .
O20 C29 1.265(5) .
O21 C29 1.257(5) .
C29 C30 1.497(6) .
C30 C31 1.353(6) .
C30 C32 1.454(6) .
O22 C33 1.259(5) .
O23 C33 1.271(4) .
O23 Zr4 2.186(3) 2_666
C33 C34 1.494(5) .
C34 C35 1.358(6) .
C34 C36 1.455(6) .
O24 C37 1.275(5) .
O25 C37 1.263(5) .
C37 C38 1.487(6) .
C38 C39 1.361(6) .
C38 C40 1.450(6) .
O26 C41 1.208(6) .
O27 C41 1.327(6) .
C41 C42 1.466(7) .
C42 C43 1.265(7) .
C42 C44 1.509(7) .
O28 C45 1.437(6) .
C45 C46 1.539(7) .
C46 C47 1.504(7) .
C47 C48 1.500(7) .
O29 C49 1.250(11) .
O30 C49 1.300(11) .
C49 C50 1.469(9) .
C50 C51 1.362(13) .
C50 C52 1.445(11) .
O29B C49B 1.278(19) .
O30B C49B 1.285(19) .
C49B C50B 1.456(19) .
C50B C52B 1.448(19) .
C50B C51B 1.452(19) .
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
O6 H6O O28 0.832(18) 1.759(19) 2.591(4) 177(4) 1_545
O27 H27O O12 0.837(19) 1.89(2) 2.722(4) 176(5) .
O29B H29B O8 0.84(2) 2.02(18) 2.647(19) 130(20) 1_544
O30 H30 O8 0.84(2) 1.81(3) 2.579(5) 152(6) 1_544
O28 H28 O29 0.835(19) 1.87(2) 2.693(5) 169(5) 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159405
