#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008541.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_7008541
loop_
_publ_author_name
'Imaz, Inhar'
'Bravic, Georges'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Structural and zeolitic features of a series of heterometallic
 supramolecular porous architectures based on tetrahedral {M(C2O4)4}4-
 primary building units.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2681
_journal_page_last               2687
_journal_paper_doi               10.1039/b503964a
_journal_year                    2005
_chemical_formula_moiety         'C8 H10 K2 Mn O21 Zr'
_chemical_formula_sum            'C8 H10 K2 Mn O21 Zr'
_chemical_formula_weight         666.5
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.769(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.819(5)
_cell_length_b                   12.630(5)
_cell_length_c                   14.699(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     2100.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6857
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.672
_refine_diff_density_min         -3.164
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.0105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1474P)²+7.0523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                6857
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503964a.txt
_cod_data_source_block           SP4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7008541
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.67327(3) 0.56069(3) 0.79184(3) 0.01921(14) Uani 1 1 d . . .
K1 K 0.42759(11) 0.71203(10) 0.59627(8) 0.0329(2) Uani 1 1 d . . .
K2 K 0.71766(13) 0.26285(10) 0.86489(9) 0.0389(3) Uani 1 1 d . . .
O15 O 0.5995(3) 0.4584(3) 0.8855(3) 0.0274(7) Uani 1 1 d . . .
O9 O 0.6415(3) 0.5843(3) 0.6369(2) 0.0270(6) Uani 1 1 d . . .
O1 O 0.8406(3) 0.6135(3) 0.7756(3) 0.0280(7) Uani 1 1 d . . .
O16 O 0.4795(3) 0.5748(3) 0.7472(3) 0.0322(8) Uani 1 1 d . . .
O8 O 0.7030(3) 0.6485(3) 0.9238(2) 0.0287(7) Uani 1 1 d . . .
O7 O 0.6360(3) 0.7310(3) 0.7584(2) 0.0281(7) Uani 1 1 d . . .
O2 O 0.8153(3) 0.4640(3) 0.8832(2) 0.0258(6) Uani 1 1 d . . .
O3 O 1.0370(4) 0.5992(4) 0.8190(4) 0.0432(10) Uani 1 1 d . . .
O6 O 0.6038(5) 0.8889(3) 0.8138(3) 0.0461(11) Uani 1 1 d . . .
O20 O 0.8261(6) 0.2189(6) 1.0601(5) 0.0737(18) Uani 1 1 d . . .
C2 C 0.9241(4) 0.4754(4) 0.8822(3) 0.0237(8) Uani 1 1 d . . .
C1 C 0.9406(4) 0.5714(4) 0.8213(4) 0.0273(9) Uani 1 1 d . . .
O13 O 0.3070(5) 0.5092(6) 0.7574(5) 0.0710(19) Uani 1 1 d . . .
C4 C 0.6340(4) 0.7963(4) 0.8251(3) 0.0259(8) Uani 1 1 d . . .
O14 O 0.4368(5) 0.3875(6) 0.9075(6) 0.082(2) Uani 1 1 d . . .
C6 C 0.6301(4) 0.5035(4) 0.5811(3) 0.0258(8) Uani 1 1 d . . .
O22 O 0.6155(9) 0.3175(9) 0.0813(6) 0.105(3) Uani 1 1 d . . .
O21 O 0.3155(8) 0.8062(10) 0.7266(6) 0.117(4) Uani 1 1 d . . .
C8 C 0.4888(5) 0.4475(5) 0.8672(4) 0.0361(11) Uani 1 1 d . . .
C7 C 0.4157(5) 0.5151(6) 0.7843(5) 0.0397(13) Uani 1 1 d . . .
O10 O 0.6380(4) 0.4087(3) 0.7215(2) 0.0302(7) Uani 1 1 d . . .
O23 O 0.6376(3) 0.8359(4) 0.1694(3) 0.0431(12) Uani 1 1 d . . .
O24A O 0.5357(8) 0.8879(8) 0.0273(7) 0.0318(18) Uani 0.40 1 d P . .
O4 O 1.0066(3) 0.4181(3) 0.9218(3) 0.0323(7) Uani 1 1 d . . .
O12 O 0.6313(4) 0.5044(3) 0.4985(3) 0.0365(9) Uani 1 1 d . . .
O5 O 0.6821(4) 0.7990(3) 0.9962(3) 0.0368(8) Uani 1 1 d . . .
O11 O 0.5861(4) 0.3169(3) 0.5861(3) 0.0376(9) Uani 1 1 d . . .
C5 C 0.6160(4) 0.3986(4) 0.6310(3) 0.0251(8) Uani 1 1 d . . .
C3 C 0.6751(4) 0.7467(4) 0.9252(3) 0.0252(8) Uani 1 1 d . . .
Mn1 Mn 0.76678(10) 0.50272(12) 1.06775(9) 0.0578(3) Uani 1 1 d . . .
O24C O 0.4003(9) 0.9862(9) 0.0410(10) 0.049(3) Uani 0.40 1 d P . .
O24B O 0.4097(17) 0.9106(19) 0.0782(14) 0.036(5) Uani 0.20 1 d P . .
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'
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'
Mn Mn 0.3368 0.7283 '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'
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
_geom_angle_publ_flag
O10 Zr1 O1 106.07(15) . . ?
O10 Zr1 O8 147.00(13) . . ?
O1 Zr1 O8 91.37(15) . . ?
O10 Zr1 O2 78.83(14) . . ?
O1 Zr1 O2 71.12(13) . . ?
O8 Zr1 O2 80.79(14) . . ?
O10 Zr1 O16 83.61(16) . . ?
O1 Zr1 O16 147.98(14) . . ?
O8 Zr1 O16 96.38(15) . . ?
O2 Zr1 O16 140.78(14) . . ?
O10 Zr1 O9 71.13(13) . . ?
O1 Zr1 O9 74.61(14) . . ?
O8 Zr1 O9 141.57(13) . . ?
O2 Zr1 O9 125.16(14) . . ?
O16 Zr1 O9 80.20(14) . . ?
O10 Zr1 O7 139.02(13) . . ?
O1 Zr1 O7 78.84(14) . . ?
O8 Zr1 O7 70.98(13) . . ?
O2 Zr1 O7 137.90(14) . . ?
O16 Zr1 O7 74.52(15) . . ?
O9 Zr1 O7 71.26(13) . . ?
O10 Zr1 O15 74.12(14) . . ?
O1 Zr1 O15 140.85(13) . . ?
O8 Zr1 O15 74.75(14) . . ?
O2 Zr1 O15 70.59(13) . . ?
O16 Zr1 O15 70.95(14) . . ?
O9 Zr1 O15 136.71(14) . . ?
O7 Zr1 O15 127.37(14) . . ?
O10 Zr1 K2 110.48(10) . 2_656 ?
O1 Zr1 K2 42.67(9) . 2_656 ?
O8 Zr1 K2 101.38(10) . 2_656 ?
O2 Zr1 K2 113.63(10) . 2_656 ?
O16 Zr1 K2 105.31(10) . 2_656 ?
O9 Zr1 K2 44.96(10) . 2_656 ?
O7 Zr1 K2 46.65(10) . 2_656 ?
O15 Zr1 K2 174.02(10) . 2_656 ?
O10 Zr1 K2 43.00(10) . . ?
O1 Zr1 K2 105.81(10) . . ?
O8 Zr1 K2 105.77(10) . . ?
O2 Zr1 K2 43.71(10) . . ?
O16 Zr1 K2 101.86(11) . . ?
O9 Zr1 K2 112.41(10) . . ?
O7 Zr1 K2 174.58(10) . . ?
O15 Zr1 K2 47.21(10) . . ?
K2 Zr1 K2 138.77(2) 2_656 . ?
O10 Zr1 K1 94.70(10) . . ?
O1 Zr1 K1 105.93(10) . . ?
O8 Zr1 K1 107.39(10) . . ?
O2 Zr1 K1 171.55(10) . . ?
O16 Zr1 K1 42.17(10) . . ?
O9 Zr1 K1 46.78(10) . . ?
O7 Zr1 K1 46.53(10) . . ?
O15 Zr1 K1 113.12(10) . . ?
K2 Zr1 K1 63.32(4) 2_656 . ?
K2 Zr1 K1 132.84(3) . . ?
O11 K1 O16 131.44(13) 3_666 . ?
O11 K1 O4 88.26(13) 3_666 2_656 ?
O16 K1 O4 132.27(13) . 2_656 ?
O11 K1 O5 73.58(13) 3_666 4_575 ?
O16 K1 O5 110.07(12) . 4_575 ?
O4 K1 O5 105.68(12) 2_656 4_575 ?
O11 K1 O21 145.05(19) 3_666 . ?
O16 K1 O21 76.2(2) . . ?
O4 K1 O21 82.6(3) 2_656 . ?
O5 K1 O21 76.6(2) 4_575 . ?
O11 K1 O7 128.94(13) 3_666 . ?
O16 K1 O7 56.55(11) . . ?
O4 K1 O7 78.72(11) 2_656 . ?
O5 K1 O7 157.47(12) 4_575 . ?
O21 K1 O7 82.2(2) . . ?
O11 K1 O9 85.83(12) 3_666 . ?
O16 K1 O9 60.36(11) . . ?
O4 K1 O9 106.91(12) 2_656 . ?
O5 K1 O9 140.58(12) 4_575 . ?
O21 K1 O9 129.10(18) . . ?
O7 K1 O9 52.84(10) . . ?
O11 K1 O12 58.59(11) 3_666 3_666 ?
O16 K1 O12 76.79(12) . 3_666 ?
O4 K1 O12 146.72(12) 2_656 3_666 ?
O5 K1 O12 69.96(12) 4_575 3_666 ?
O21 K1 O12 125.7(3) . 3_666 ?
O7 K1 O12 118.42(11) . 3_666 ?
O9 K1 O12 70.62(11) . 3_666 ?
O11 K1 C3 58.85(13) 3_666 4_575 ?
O16 K1 C3 130.55(12) . 4_575 ?
O4 K1 C3 89.76(12) 2_656 4_575 ?
O5 K1 C3 20.80(11) 4_575 4_575 ?
O21 K1 C3 87.35(19) . 4_575 ?
O7 K1 C3 165.31(12) . 4_575 ?
O9 K1 C3 140.79(11) . 4_575 ?
O12 K1 C3 76.13(12) 3_666 4_575 ?
O11 K1 C5 16.35(12) 3_666 3_666 ?
O16 K1 C5 117.02(13) . 3_666 ?
O4 K1 C5 104.61(12) 2_656 3_666 ?
O5 K1 C5 69.07(12) 4_575 3_666 ?
O21 K1 C5 145.6(2) . 3_666 ?
O7 K1 C5 132.03(12) . 3_666 ?
O9 K1 C5 81.69(11) . 3_666 ?
O12 K1 C5 42.31(11) 3_666 3_666 ?
C3 K1 C5 59.57(11) 4_575 3_666 ?
O11 K1 Zr1 119.04(11) 3_666 . ?
O16 K1 Zr1 32.59(8) . . ?
O4 K1 Zr1 111.09(9) 2_656 . ?
O5 K1 Zr1 141.09(9) 4_575 . ?
O21 K1 Zr1 95.65(17) . . ?
O7 K1 Zr1 33.75(7) . . ?
O9 K1 Zr1 33.73(7) . . ?
O12 K1 Zr1 85.50(9) 3_666 . ?
C3 K1 Zr1 159.14(9) 4_575 . ?
C5 K1 Zr1 112.03(8) 3_666 . ?
O11 K1 Mn1 97.36(10) 3_666 4_575 ?
O16 K1 Mn1 129.55(9) . 4_575 ?
O4 K1 Mn1 44.25(9) 2_656 4_575 ?
O5 K1 Mn1 67.15(9) 4_575 4_575 ?
O21 K1 Mn1 53.7(2) . 4_575 ?
O7 K1 Mn1 105.92(8) . 4_575 ?
O9 K1 Mn1 150.49(8) . 4_575 ?
O12 K1 Mn1 135.42(9) 3_666 4_575 ?
C3 K1 Mn1 59.42(9) 4_575 4_575 ?
C5 K1 Mn1 108.67(8) 3_666 4_575 ?
Zr1 K1 Mn1 137.23(4) . 4_575 ?
O1 K2 O10 85.85(12) 2_646 . ?
O1 K2 O2 135.47(12) 2_646 . ?
O10 K2 O2 60.10(11) . . ?
O1 K2 O9 57.29(11) 2_646 2_646 ?
O10 K2 O9 127.10(12) . 2_646 ?
O2 K2 O9 120.38(12) . 2_646 ?
O1 K2 O20 124.76(18) 2_646 . ?
O10 K2 O20 149.26(18) . . ?
O2 K2 O20 91.57(18) . . ?
O9 K2 O20 75.91(16) 2_646 . ?
O1 K2 O7 59.54(11) 2_646 2_646 ?
O10 K2 O7 75.28(12) . 2_646 ?
O2 K2 O7 83.10(11) . 2_646 ?
O9 K2 O7 54.18(10) 2_646 2_646 ?
O20 K2 O7 115.61(17) . 2_646 ?
O1 K2 O15 130.05(12) 2_646 . ?
O10 K2 O15 55.97(11) . . ?
O2 K2 O15 53.69(11) . . ?
O9 K2 O15 172.37(12) 2_646 . ?
O20 K2 O15 98.73(16) . . ?
O7 K2 O15 125.57(11) 2_646 . ?
O1 K2 O24B 70.1(3) 2_646 3_666 ?
O10 K2 O24B 129.2(5) . 3_666 ?
O2 K2 O24B 153.7(3) . 3_666 ?
O9 K2 O24B 75.9(4) 2_646 3_666 ?
O20 K2 O24B 71.5(4) . 3_666 ?
O7 K2 O24B 122.1(4) 2_646 3_666 ?
O15 K2 O24B 107.9(4) . 3_666 ?
O1 K2 Zr1 32.46(7) 2_646 2_646 ?
O10 K2 Zr1 94.84(9) . 2_646 ?
O2 K2 Zr1 117.26(9) . 2_646 ?
O9 K2 Zr1 33.95(7) 2_646 2_646 ?
O20 K2 Zr1 109.84(15) . 2_646 ?
O7 K2 Zr1 34.24(7) 2_646 2_646 ?
O15 K2 Zr1 150.68(8) . 2_646 ?
O24B K2 Zr1 87.9(3) 3_666 2_646 ?
O1 K2 Zr1 118.19(9) 2_646 . ?
O10 K2 Zr1 32.40(8) . . ?
O2 K2 Zr1 33.16(7) . . ?
O9 K2 Zr1 143.52(9) 2_646 . ?
O20 K2 Zr1 116.85(16) . . ?
O7 K2 Zr1 91.10(8) 2_646 . ?
O15 K2 Zr1 34.57(7) . . ?
O24B K2 Zr1 139.8(4) 3_666 . ?
Zr1 K2 Zr1 120.62(4) 2_646 . ?
O1 K2 K1 91.25(8) 2_646 2_646 ?
O10 K2 K1 108.69(10) . 2_646 ?
O2 K2 K1 75.54(8) . 2_646 ?
O9 K2 K1 45.00(8) 2_646 2_646 ?
O20 K2 K1 71.62(14) . 2_646 ?
O7 K2 K1 44.83(8) 2_646 2_646 ?
O15 K2 K1 128.40(8) . 2_646 ?
O24B K2 K1 115.7(4) 3_666 2_646 ?
Zr1 K2 K1 58.84(3) 2_646 2_646 ?
Zr1 K2 K1 103.83(4) . 2_646 ?
C8 O15 Zr1 119.6(3) . . ?
C8 O15 K2 112.6(4) . . ?
Zr1 O15 K2 98.22(13) . . ?
C6 O9 Zr1 120.1(3) . . ?
C6 O9 K2 125.6(3) . 2_656 ?
Zr1 O9 K2 101.10(13) . 2_656 ?
C6 O9 K1 112.5(3) . . ?
Zr1 O9 K1 99.49(13) . . ?
K2 O9 K1 92.02(11) 2_656 . ?
C1 O1 Zr1 122.9(3) . . ?
C1 O1 K2 132.0(3) . 2_656 ?
Zr1 O1 K2 104.87(13) . 2_656 ?
C7 O16 Zr1 120.7(3) . . ?
C7 O16 K1 133.5(3) . . ?
Zr1 O16 K1 105.25(14) . . ?
C3 O8 Zr1 122.1(3) . . ?
C4 O7 Zr1 119.9(3) . . ?
C4 O7 K2 122.6(3) . 2_656 ?
Zr1 O7 K2 99.11(13) . 2_656 ?
C4 O7 K1 118.7(3) . . ?
Zr1 O7 K1 99.72(13) . . ?
K2 O7 K1 90.93(11) 2_656 . ?
C2 O2 Zr1 121.2(3) . . ?
C2 O2 K2 119.1(3) . . ?
Zr1 O2 K2 103.13(13) . . ?
O4 C2 O2 126.0(5) . . ?
O4 C2 C1 121.5(4) . . ?
O2 C2 C1 112.5(4) . . ?
O3 C1 O1 126.7(5) . . ?
O3 C1 C2 121.5(5) . . ?
O1 C1 C2 111.8(4) . . ?
O6 C4 O7 125.5(5) . . ?
O6 C4 C3 121.2(5) . . ?
O7 C4 C3 113.4(4) . . ?
O12 C6 O9 126.6(5) . . ?
O12 C6 C5 121.0(4) . . ?
O9 C6 C5 112.4(4) . . ?
O14 C8 O15 126.5(6) . . ?
O14 C8 C7 118.7(5) . . ?
O15 C8 C7 114.8(5) . . ?
O13 C7 O16 125.4(6) . . ?
O13 C7 C8 121.2(6) . . ?
O16 C7 C8 113.4(5) . . ?
C5 O10 Zr1 122.4(3) . . ?
C5 O10 K2 130.4(3) . . ?
Zr1 O10 K2 104.59(14) . . ?
C2 O4 K1 136.5(3) . 2_646 ?
C6 O12 K1 112.3(3) . 3_666 ?
C3 O5 K1 102.9(3) . 4_676 ?
C5 O11 K1 125.7(3) . 3_666 ?
O11 C5 O10 125.7(5) . . ?
O11 C5 C6 121.5(4) . . ?
O10 C5 C6 112.9(4) . . ?
O11 C5 K1 37.9(3) . 3_666 ?
O10 C5 K1 162.1(3) . 3_666 ?
C6 C5 K1 84.0(2) . 3_666 ?
O5 C3 O8 125.7(5) . . ?
O5 C3 C4 121.5(5) . . ?
O8 C3 C4 112.8(4) . . ?
O5 C3 K1 56.3(3) . 4_676 ?
O8 C3 K1 89.2(3) . 4_676 ?
C4 C3 K1 128.4(3) . 4_676 ?
O24C O24B K2 144.7(15) . 3_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O10 2.163(4) . ?
Zr1 O1 2.165(4) . ?
Zr1 O8 2.173(4) . ?
Zr1 O2 2.194(3) . ?
Zr1 O16 2.200(4) . ?
Zr1 O9 2.219(3) . ?
Zr1 O7 2.222(4) . ?
Zr1 O15 2.239(3) . ?
Zr1 K2 3.8990(16) 2_656 ?
Zr1 K2 3.9056(19) . ?
Zr1 K1 3.9411(15) . ?
K1 O11 2.664(4) 3_666 ?
K1 O16 2.742(4) . ?
K1 O4 2.751(4) 2_656 ?
K1 O5 2.853(5) 4_575 ?
K1 O21 2.881(8) . ?
K1 O7 2.902(4) . ?
K1 O9 2.912(4) . ?
K1 O12 3.056(5) 3_666 ?
K1 C3 3.342(5) 4_575 ?
K1 C5 3.519(5) 3_666 ?
K1 Mn1 4.038(2) 4_575 ?
K2 O1 2.734(4) 2_646 ?
K2 O10 2.753(4) . ?
K2 O2 2.771(4) . ?
K2 O9 2.807(4) 2_646 ?
K2 O20 2.839(8) . ?
K2 O7 2.871(4) 2_646 ?
K2 O15 2.896(4) . ?
K2 O24B 2.91(2) 3_666 ?
K2 Zr1 3.8990(16) 2_646 ?
K2 K1 4.115(3) 2_646 ?
O15 C8 1.265(7) . ?
O9 C6 1.292(6) . ?
O9 K2 2.807(4) 2_656 ?
O1 C1 1.293(6) . ?
O1 K2 2.734(4) 2_656 ?
O16 C7 1.293(7) . ?
O8 C3 1.285(6) . ?
O7 C4 1.286(6) . ?
O7 K2 2.871(4) 2_656 ?
O2 C2 1.298(6) . ?
O3 C1 1.201(6) . ?
O6 C4 1.220(6) . ?
C2 O4 1.219(6) . ?
C2 C1 1.553(7) . ?
O13 C7 1.233(7) . ?
C4 C3 1.544(7) . ?
O14 C8 1.230(7) . ?
C6 O12 1.219(6) . ?
C6 C5 1.546(7) . ?
C8 C7 1.533(8) . ?
O10 C5 1.287(6) . ?
O4 K1 2.751(4) 2_646 ?
O12 K1 3.056(5) 3_666 ?
O5 C3 1.217(6) . ?
O5 K1 2.853(5) 4_676 ?
O11 C5 1.220(6) . ?
O11 K1 2.664(4) 3_666 ?
C5 K1 3.519(5) 3_666 ?
C3 K1 3.342(5) 4_676 ?
Mn1 K1 4.038(2) 4_676 ?
O24C O24B 1.09(3) . ?
O24B K2 2.91(2) 3_666 ?
