#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210622.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_2210622
loop_
_publ_author_name
'Yang, Jun-Ying'
'Fu, Yun-Long'
'Ren, Jia-Lin'
'Ng, Seik Weng'
_publ_section_title
;
 Calcium dipotassium tetraoxalatozirconate(IV) octahydrate
;
_journal_coeditor_code           HB2129
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2424
_journal_page_last               m2426
_journal_paper_doi               10.1107/S1600536806034714
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ca K2 Zr (C2 O4)4 (H2 O)8]'
_chemical_formula_moiety         'C8 H16 Ca K2 O24 Zr'
_chemical_formula_sum            'C8 H16 Ca K2 O24 Zr'
_chemical_formula_weight         705.71
_chemical_name_systematic
;
poly[octaaquatetra-μ-oxalato-calciumdipotassiumzirconium(IV)]
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3420(10)
_cell_length_b                   11.342
_cell_length_c                   8.9200(10)
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.5
_cell_volume                     1147.48(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6454
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'Flack (1983), 603 Fridel pairs'
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.037
_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)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1199
_reflns_number_total             1302
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.56(16)
_cod_database_code               2210622
_cod_database_fobs_code          2210622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_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
Zr Zr1 1.0000 1.0000 0.0000 0.01056(17) Uani d S 1
Ca Ca1 0.5000 1.0000 0.2500 0.0136(4) Uani d S 1
K K1 1.0000 1.0000 0.5000 0.0343(4) Uani d S 1
K K2 0.5000 1.0000 -0.2500 0.0262(5) Uani d S 1
O O1 0.8908(2) 1.0048(2) 0.2084(3) 0.0221(6) Uani d . 1
O O2 0.8145(2) 0.9963(2) -0.0618(3) 0.0234(6) Uani d . 1
O O3 0.7077(2) 1.0040(2) 0.3035(3) 0.0255(7) Uani d . 1
O O4 0.6264(2) 0.9891(2) 0.0179(4) 0.0264(7) Uani d . 1
O O1w 0.7946(3) 1.1433(3) 0.5421(3) 0.0550(10) Uani d . 1
O O2w 0.6431(3) 1.2079(3) -0.2090(4) 0.0560(10) Uani d . 1
C C1 0.7799(3) 1.0019(3) 0.1995(4) 0.0173(7) Uani d . 1
C C2 0.7334(3) 0.9952(3) 0.0376(4) 0.0196(8) Uani d . 1
H H1w1 0.7353 1.1095 0.5028 0.050 Uiso calc R 1
H H1w2 0.7824 1.1529 0.6354 0.050 Uiso calc R 1
H H2w1 0.6474 1.2242 -0.1162 0.050 Uiso calc R 1
H H2w2 0.6122 1.2654 -0.2557 0.050 Uiso calc R 1
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
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
O2 Zr1 O2 . 3_575 93.70(10) no
O2 Zr1 O2 . 2_775 150.70(10) no
O2 Zr1 O2 3_575 2_775 93.70(10) no
O2 Zr1 O2 . 4_755 93.70(10) no
O2 Zr1 O2 3_575 4_755 150.70(10) no
O2 Zr1 O2 2_775 4_755 93.70(10) no
O2 Zr1 O1 . 3_575 79.80(10) no
O2 Zr1 O1 3_575 3_575 71.00(10) no
O2 Zr1 O1 2_775 3_575 75.80(10) no
O2 Zr1 O1 4_755 3_575 138.10(10) no
O2 Zr1 O1 . 4_755 75.80(10) no
O2 Zr1 O1 3_575 4_755 138.30(10) no
O2 Zr1 O1 2_775 4_755 79.80(10) no
O2 Zr1 O1 4_755 4_755 71.00(10) no
O1 Zr1 O1 3_575 4_755 67.40(10) no
O2 Zr1 O1 . 2_775 138.30(10) no
O2 Zr1 O1 3_575 2_775 79.80(10) no
O2 Zr1 O1 2_775 2_775 71.00(10) no
O2 Zr1 O1 4_755 2_775 75.80(10) no
O1 Zr1 O1 3_575 2_775 133.80(10) no
O1 Zr1 O1 4_755 2_775 133.80(10) no
O2 Zr1 O1 . . 71.00(10) no
O2 Zr1 O1 3_575 . 75.80(10) no
O2 Zr1 O1 2_775 . 138.30(10) no
O2 Zr1 O1 4_755 . 79.80(10) no
O1 Zr1 O1 3_575 . 133.80(10) no
O1 Zr1 O1 4_755 . 133.80(10) no
O1 Zr1 O1 2_775 . 67.40(10) no
O3 Ca1 O3 8_655 . 92.30(10) no
O3 Ca1 O3 8_655 2_675 92.30(10) no
O3 Ca1 O3 . 2_675 157.10(10) no
O3 Ca1 O3 8_655 7_465 157.10(10) no
O3 Ca1 O3 . 7_465 92.30(10) no
O3 Ca1 O3 2_675 7_465 92.30(10) no
O3 Ca1 O4 8_655 8_655 66.90(10) no
O3 Ca1 O4 . 8_655 77.20(10) no
O3 Ca1 O4 2_675 8_655 84.00(10) no
O3 Ca1 O4 7_465 8_655 136.00(10) no
O3 Ca1 O4 8_655 2_675 77.20(10) no
O3 Ca1 O4 . 2_675 136.00(10) no
O3 Ca1 O4 2_675 2_675 66.90(10) no
O3 Ca1 O4 7_465 2_675 84.00(10) no
O4 Ca1 O4 8_655 2_675 132.40(10) no
O3 Ca1 O4 8_655 . 84.00(10) no
O3 Ca1 O4 . . 66.90(10) no
O3 Ca1 O4 2_675 . 136.00(10) no
O3 Ca1 O4 7_465 . 77.20(10) no
O4 Ca1 O4 8_655 . 132.40(10) no
O4 Ca1 O4 2_675 . 69.60(10) no
O3 Ca1 O4 8_655 7_465 136.00(10) no
O3 Ca1 O4 . 7_465 84.00(10) no
O3 Ca1 O4 2_675 7_465 77.20(10) no
O3 Ca1 O4 7_465 7_465 66.90(10) no
O4 Ca1 O4 8_655 7_465 69.60(10) no
O4 Ca1 O4 2_675 7_465 132.40(10) no
O4 Ca1 O4 . 7_465 132.40(10) no
O1w K1 O1w 3_576 4_756 164.90(10) no
O1w K1 O1w 3_576 2_775 91.00(10) no
O1w K1 O1w 4_756 2_775 91.00(10) no
O1w K1 O1w 3_576 . 91.00(10) no
O1w K1 O1w 4_756 . 91.00(10) no
O1w K1 O1w 2_775 . 164.90(10) no
O1w K1 O1 3_576 . 96.30(10) no
O1w K1 O1 4_756 . 69.70(10) no
O1w K1 O1 2_775 . 118.60(10) no
O1w K1 O1 . . 76.00(10) no
O1w K1 O1 3_576 3_576 76.00(10) no
O1w K1 O1 4_756 3_576 118.60(10) no
O1w K1 O1 2_775 3_576 96.30(10) no
O1w K1 O1 . 3_576 69.70(10) no
O1 K1 O1 . 3_576 144.60(10) no
O1w K1 O1 3_576 2_775 69.70(10) no
O1w K1 O1 4_756 2_775 96.30(10) no
O1w K1 O1 2_775 2_775 76.00(10) no
O1w K1 O1 . 2_775 118.60(10) no
O1 K1 O1 . 2_775 51.00(10) no
O1 K1 O1 3_576 2_775 144.60(10) no
O1w K1 O1 3_576 4_756 118.60(10) no
O1w K1 O1 4_756 4_756 76.00(10) no
O1w K1 O1 2_775 4_756 69.70(10) no
O1w K1 O1 . 4_756 96.30(10) no
O1 K1 O1 . 4_756 144.60(10) no
O1 K1 O1 3_576 4_756 51.0(10) no
O1 K1 O1 2_775 4_756 144.60(10) no
O4 K2 O4 7_464 . 137.20(10) no
O4 K2 O4 7_464 2_675 137.20(10) no
O4 K2 O4 . 2_675 62.10(10) no
O4 K2 O4 7_464 8_654 62.10(10) no
O4 K2 O4 . 8_654 137.20(10) no
O4 K2 O4 2_675 8_654 137.20(10) no
O4 K2 O2w 7_464 . 123.60(10) no
O4 K2 O2w . . 68.80(10) no
O4 K2 O2w 2_675 . 98.30(10) no
O4 K2 O2w 8_654 . 70.40(10) no
O4 K2 O2w 7_464 2_675 70.40(10) no
O4 K2 O2w . 2_675 98.30(10) no
O4 K2 O2w 2_675 2_675 68.80(10) no
O4 K2 O2w 8_654 2_675 123.60(10) no
O2w K2 O2w . 2_675 165.42(2) no
O4 K2 O2w 7_464 8_654 98.30(10) no
O4 K2 O2w . 8_654 123.60(10) no
O4 K2 O2w 2_675 8_654 70.40(10) no
O4 K2 O2w 8_654 8_654 68.80(10) no
O2w K2 O2w . 8_654 90.90(10) no
O2w K2 O2w 2_675 8_654 90.90(10) no
O4 K2 O2w 7_464 7_464 68.80(10) no
O4 K2 O2w . 7_464 70.40(10) no
O4 K2 O2w 2_675 7_464 123.60(10) no
O4 K2 O2w 8_654 7_464 98.30(10) no
O2w K2 O2w . 7_464 90.90(10) no
O2w K2 O2w 2_675 7_464 90.90(10) no
O2w K2 O2w 8_654 7_464 165.4(2) no
C1 O1 Zr1 . . 120.0(2) no
C1 O1 K1 . . 119.0(2) no
Zr1 O1 K1 . . 120.80(10) no
C2 O2 Zr1 . . 121.4(2) no
C1 O3 Ca1 . . 119.9(2) no
C2 O4 Ca1 . . 116.2(3) no
C2 O4 K2 . . 128.9(3) no
Ca1 O4 K2 . . 114.20(10) no
O3 C1 O1 . . 127.8(3) no
O3 C1 C2 . . 118.5(3) no
O1 C1 C2 . . 113.7(3) no
O4 C2 O2 . . 127.8(3) no
O4 C2 C1 . . 118.4(3) no
O2 C2 C1 . . 113.8(3) no
K1 O1w H1w1 . . 109.5 no
K1 O1w H1w2 . . 109.5 no
H1w1 O1w H1w2 . . 109.5 no
K2 O2w H2w1 . . 109.5 no
K2 O2w H2w2 . . 109.5 no
H2w1 O2w H2w2 . . 109.5 no
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
Zr1 O1 . 2.234(2) yes
Zr1 O1 2_775 2.234(2) no
Zr1 O1 3_575 2.234(2) no
Zr1 O1 4_755 2.234(2) no
Zr1 O2 . 2.175(3) yes
Zr1 O2 2_775 2.175(3) no
Zr1 O2 3_575 2.175(3) no
Zr1 O2 4_755 2.175(3) no
Ca1 O3 . 2.404(2) yes
Ca1 O3 2_675 2.404(2) no
Ca1 O3 7_465 2.404(2) no
Ca1 O3 8_655 2.404(2) no
Ca1 O4 . 2.521(3) yes
Ca1 O4 2_675 2.521(3) no
Ca1 O4 7_465 2.521(3) no
Ca1 O4 8_655 2.521(3) no
K1 O1 . 2.882(2) yes
K1 O1 2_775 2.882(2) no
K1 O1 3_576 2.882(2) no
K1 O1 4_756 2.882(2) no
K1 O1w . 2.866(3) yes
K1 O1w 2_775 2.866(3) no
K1 O1w 3_576 2.866(3) no
K1 O1w 4_756 2.866(3) no
K2 O4 . 2.789(3) yes
K2 O4 2_675 2.789(3) no
K2 O4 7_464 2.789(3) no
K2 O4 8_654 2.789(3) no
K2 O2w . 2.886(3) yes
K2 O2w 2_675 2.886(3) no
K2 O2w 7_464 2.886(3) no
K2 O2w 8_654 2.886(3) no
C1 O1 . 1.260(4) no
C1 O3 . 1.239(4) no
C2 O2 . 1.277(4) no
C2 O4 . 1.228(4) no
C1 C2 . 1.539(5) no
O1w H1w1 . 0.85 no
O1w H1w2 . 0.85 no
O2w H2w1 . 0.85 no
O2w H2w2 . 0.85 no
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
O1w H1w1 O3 . 0.85 2.16 2.828(4) 135 yes
O1w H1w2 O2w 1_556 0.85 2.19 2.901(5) 141 yes
O2w H2w1 O1w 6_674 0.85 2.16 2.893(5) 144 yes
O2w H2w2 O2 8_654 0.85 2.12 2.854(4) 145 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O2 Zr1 O1 C1 . 0.9(2) no
O2 Zr1 O1 C1 3_575 99.9(3) no
O2 Zr1 O1 C1 2_775 179.3(2) no
O2 Zr1 O1 C1 4_755 -96.6(3) no
O1 Zr1 O1 C1 3_575 54.9(3) no
O1 Zr1 O1 C1 4_755 -45.6(3) no
O1 Zr1 O1 C1 2_775 -175.4(3) no
O2 Zr1 O1 K1 . 176.20(10) no
O2 Zr1 O1 K1 3_575 -84.70(10) no
O2 Zr1 O1 K1 2_775 -5.3(2) no
O2 Zr1 O1 K1 4_755 78.70(10) no
O1 Zr1 O1 K1 3_575 -129.76(2) no
O1 Zr1 O1 K1 4_755 129.76(2) no
O1w K1 O1 C1 3_576 -127.2(2) no
O1w K1 O1 C1 4_756 58.6(2) no
O1w K1 O1 C1 2_775 138.2(2) no
O1w K1 O1 C1 . -37.8(2) no
O1 K1 O1 C1 3_576 -52.5(3) no
O1 K1 O1 C1 2_775 175.4(3) no
O1 K1 O1 C1 4_756 43.3(3) no
O1w K1 O1 Zr1 3_576 57.40(10) no
O1w K1 O1 Zr1 4_756 -116.80(10) no
O1w K1 O1 Zr1 2_775 -37.2(2) no
O1w K1 O1 Zr1 . 146.80(10) no
O1 K1 O1 Zr1 3_576 132.070(10) no
O1 K1 O1 Zr1 4_756 -132.070(10) no
O2 Zr1 O2 C2 3_575 -75.5(3) no
O2 Zr1 O2 C2 2_775 -179.7(3) no
O2 Zr1 O2 C2 4_755 76.1(3) no
O1 Zr1 O2 C2 3_575 -145.5(3) no
O1 Zr1 O2 C2 4_755 145.5(3) no
O1 Zr1 O2 C2 2_775 3.4(4) no
O1 Zr1 O2 C2 . -1.8(3) no
O3 Ca1 O3 C1 8_655 -80.9(3) no
O3 Ca1 O3 C1 2_675 177.9(3) no
O3 Ca1 O3 C1 7_465 76.6(3) no
O4 Ca1 O3 C1 8_655 -146.5(3) no
O4 Ca1 O3 C1 2_675 -7.1(3) no
O4 Ca1 O3 C1 . 1.6(3) no
O4 Ca1 O3 C1 7_465 143.1(3) no
O3 Ca1 O4 C2 8_655 92.5(3) no
O3 Ca1 O4 C2 . -2.6(2) no
O3 Ca1 O4 C2 2_675 179.5(2) no
O3 Ca1 O4 C2 7_465 -100.7(3) no
O4 Ca1 O4 C2 8_655 41.6(3) no
O4 Ca1 O4 C2 2_675 171.0(3) no
O4 Ca1 O4 C2 7_465 -59.6(3) no
O3 Ca1 O4 K2 8_655 -78.50(10) no
O3 Ca1 O4 K2 . -173.60(10) no
O3 Ca1 O4 K2 2_675 8.5(2) no
O3 Ca1 O4 K2 7_465 88.30(10) no
O4 Ca1 O4 K2 8_655 -129.39(2) no
O4 Ca1 O4 K2 7_465 129.39(2) no
O4 K2 O4 C2 7_464 59.8(4) no
O4 K2 O4 C2 2_675 -169.6(3) no
O4 K2 O4 C2 8_654 -39.0(3) no
O2w K2 O4 C2 . -57.2(3) no
O2w K2 O4 C2 2_675 129.8(3) no
O2w K2 O4 C2 8_654 -133.5(3) no
O2w K2 O4 C2 7_464 41.8(3) no
Ca1 K2 O4 C2 1_554 10.4(3) no
Ca1 K2 O4 C2 . -169.6(3) no
O4 K2 O4 Ca1 7_464 -130.59(2) no
O4 K2 O4 Ca1 8_654 130.59(2) no
O2w K2 O4 Ca1 . 112.40(10) no
O2w K2 O4 Ca1 2_675 -60.60(10) no
O2w K2 O4 Ca1 8_654 36.1(2) no
O2w K2 O4 Ca1 7_464 -148.60(10) no
Ca1 O3 C1 O1 . 179.1(3) no
Ca1 O3 C1 C2 . -0.7(4) no
Zr1 O1 C1 O3 . -179.9(3) no
K1 O1 C1 O3 . 4.6(5) no
Zr1 O1 C1 C2 . 0.0(4) no
K1 O1 C1 C2 . -175.5(2) no
Ca1 O4 C2 O2 . -177.1(3) no
K2 O4 C2 O2 . -7.7(5) no
Ca1 O4 C2 C1 . 3.2(4) no
K2 O4 C2 C1 . 172.6(2) no
Zr1 O2 C2 O4 . -177.3(3) no
Zr1 O2 C2 C1 . 2.4(4) no
O3 C1 C2 O4 . -1.8(5) no
O1 C1 C2 O4 . 178.3(3) no
O3 C1 C2 O2 . 178.4(3) no
O1 C1 C2 O2 . -1.5(5) no
