#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211651.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_2211651
loop_
_publ_author_name
'Malin Hannah Sandström'
'Dan Boström'
_publ_section_title
;
 Ca₁₀K(PO₄)₇ from single-crystal data
;
_journal_coeditor_code           WM2060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i253
_journal_page_last               i255
_journal_paper_doi               10.1107/S1600536806047003
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca10 K (P O4)7'
_chemical_formula_moiety         '7(O4 P) , 10(Ca) , K'
_chemical_formula_structural     'Ca10 K (P O4)7'
_chemical_formula_sum            'Ca10 K O28 P7'
_chemical_formula_weight         1104.692
_chemical_name_common
;
decacalcium potassium heptakis(orthophosphate)
;
_chemical_name_systematic
;
decacalcium potassium heptakis(orthophosphate)
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.4630(4)
_cell_length_b                   10.4630(4)
_cell_length_c                   37.2410(10)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.14
_cell_volume                     3530.7(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXL97 and local procedures'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            30685
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.719
_refine_ls_abs_structure_details 'Flack (1983), with 1145 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_coef       0.00067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0247P)²+16.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2257
_reflns_number_total             2300
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca10 K O28 P7 '
_cod_database_code               2211651
_cod_database_fobs_code          2211651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
Ca Ca1 0.40150(9) 0.18804(8) 0.02636(2) 0.01208(17) Uani d . 1
Ca Ca2 0.39240(8) 0.19151(8) 0.13207(2) 0.00867(16) Uani d . 1
Ca Ca3 0.17676(9) 0.38629(8) 0.10021(2) 0.00896(16) Uani d . 1
Ca Ca5 0.3333 0.6667 0.03389(4) 0.0121(2) Uani d S 1
K K1 0.0000 0.0000 0.04930(6) 0.0258(4) Uani d S 1
P P1 0.0000 0.0000 0.13478(5) 0.0071(3) Uani d S 1
P P2 0.13778(12) 0.31542(11) 0.00163(3) 0.00827(19) Uani d . 1
P P3 0.48417(11) 0.47201(11) 0.06596(3) 0.00761(18) Uani d . 1
O O11 0.0000 0.0000 0.17570(14) 0.0117(9) Uani d S 1
O O12 0.0076(4) 0.1433(3) 0.12131(9) 0.0148(5) Uani d . 1
O O21 0.0936(4) 0.2842(4) 0.04129(9) 0.0173(6) Uani d . 1
O O22 0.2174(4) 0.2337(4) -0.01054(9) 0.0178(6) Uani d . 1
O O23 -0.0055(3) 0.2739(3) -0.01925(8) 0.0119(5) Uani d . 1
O O24 0.2394(3) 0.4817(3) -0.00595(10) 0.0155(6) Uani d . 1
O O31 0.4110(3) 0.5634(3) 0.07578(9) 0.0134(6) Uani d . 1
O O32 0.5071(3) 0.4700(3) 0.02542(8) 0.0117(5) Uani d . 1
O O33 0.6356(3) 0.5445(4) 0.08409(8) 0.0175(6) Uani d . 1
O O34 0.3802(3) 0.3124(3) 0.07805(8) 0.0131(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 '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'
P P 0.1023 0.0942 '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'
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
O23 Ca1 O34 3 . 147.83(11)
O23 Ca1 O11 3 10_554 106.89(13)
O34 Ca1 O11 . 10_554 104.73(12)
O23 Ca1 O32 3 2_655 74.37(10)
O34 Ca1 O32 . 2_655 124.88(11)
O11 Ca1 O32 10_554 2_655 66.49(7)
O23 Ca1 O33 3 2_655 114.57(10)
O34 Ca1 O33 . 2_655 68.83(11)
O11 Ca1 O33 10_554 2_655 93.46(13)
O32 Ca1 O33 2_655 2_655 58.23(9)
O23 Ca1 O32 3 . 130.93(11)
O34 Ca1 O32 . . 59.54(9)
O11 Ca1 O32 10_554 . 65.78(7)
O32 Ca1 O32 2_655 . 130.90(12)
O33 Ca1 O32 2_655 . 114.29(11)
O23 Ca1 O22 3 . 67.81(10)
O34 Ca1 O22 . . 92.66(10)
O11 Ca1 O22 10_554 . 116.91(12)
O32 Ca1 O22 2_655 . 141.29(11)
O33 Ca1 O22 2_655 . 148.07(13)
O32 Ca1 O22 . . 73.46(10)
O23 Ca1 O21 3 3 57.22(9)
O34 Ca1 O21 . 3 100.33(10)
O11 Ca1 O21 10_554 3 140.24(7)
O32 Ca1 O21 2_655 3 73.90(9)
O33 Ca1 O21 2_655 3 67.55(10)
O32 Ca1 O21 . 3 153.48(11)
O22 Ca1 O21 . 3 91.89(11)
O23 Ca1 O12 3 12_554 71.37(10)
O34 Ca1 O12 . 12_554 125.96(9)
O11 Ca1 O12 10_554 12_554 53.14(12)
O32 Ca1 O12 2_655 12_554 93.25(9)
O33 Ca1 O12 2_655 12_554 144.46(9)
O32 Ca1 O12 . 12_554 66.60(9)
O22 Ca1 O12 . 12_554 67.46(10)
O21 Ca1 O12 3 12_554 128.59(10)
O23 Ca1 P3 3 . 154.82(8)
O11 Ca1 P3 10_554 . 80.96(7)
O32 Ca1 P3 2_655 . 129.60(8)
O33 Ca1 P3 2_655 . 88.18(8)
O22 Ca1 P3 . . 87.22(7)
O21 Ca1 P3 3 . 130.07(8)
O12 Ca1 P3 12_554 . 96.78(7)
O23 Ca1 P3 3 2_655 94.55(7)
O34 Ca1 P3 . 2_655 97.03(9)
O11 Ca1 P3 10_554 2_655 79.11(7)
O32 Ca1 P3 . 2_655 127.93(8)
O22 Ca1 P3 . 2_655 158.46(8)
O21 Ca1 P3 3 2_655 67.50(7)
O12 Ca1 P3 12_554 2_655 120.01(6)
P3 Ca1 P3 . 2_655 110.53(5)
O34 Ca1 P2 . 3 126.91(8)
O11 Ca1 P2 10_554 3 125.58(8)
O32 Ca1 P2 2_655 3 70.20(7)
O33 Ca1 P2 2_655 3 90.50(8)
O32 Ca1 P2 . 3 153.15(8)
O22 Ca1 P2 . 3 80.00(8)
O12 Ca1 P2 12_554 3 99.59(7)
P3 Ca1 P2 . 3 153.45(4)
P3 Ca1 P2 2_655 3 78.79(3)
O33 Ca2 O32 2_655 16_544 141.82(11)
O33 Ca2 O34 2_655 . 72.43(11)
O32 Ca2 O34 16_544 . 140.90(10)
O33 Ca2 O24 2_655 16_544 79.91(11)
O32 Ca2 O24 16_544 16_544 79.72(12)
O34 Ca2 O24 . 16_544 135.89(11)
O33 Ca2 O24 2_655 17_554 122.01(12)
O32 Ca2 O24 16_544 17_554 81.65(11)
O34 Ca2 O24 . 17_554 93.32(11)
O24 Ca2 O24 16_544 17_554 72.98(16)
O33 Ca2 O12 2_655 3 85.93(11)
O32 Ca2 O12 16_544 3 78.51(11)
O34 Ca2 O12 . 3 89.24(11)
O24 Ca2 O12 16_544 3 122.73(11)
O24 Ca2 O12 17_554 3 151.35(11)
O33 Ca2 O23 2_655 17_554 142.32(13)
O32 Ca2 O23 16_544 17_554 74.50(10)
O34 Ca2 O23 . 17_554 69.97(10)
O24 Ca2 O23 16_544 17_554 127.52(12)
O24 Ca2 O23 17_554 17_554 58.73(10)
O12 Ca2 O23 3 17_554 95.85(9)
O33 Ca2 O22 2_655 16_544 72.65(10)
O32 Ca2 O22 16_544 16_544 69.24(10)
O34 Ca2 O22 . 16_544 139.85(11)
O24 Ca2 O22 16_544 16_544 53.66(9)
O24 Ca2 O22 17_554 16_544 122.03(11)
O12 Ca2 O22 3 16_544 69.12(9)
O23 Ca2 O22 17_554 16_544 142.75(11)
O33 Ca2 P2 2_655 17_554 142.49(9)
O32 Ca2 P2 16_544 17_554 72.79(7)
O34 Ca2 P2 . 17_554 83.90(7)
O24 Ca2 P2 16_544 17_554 99.07(9)
O24 Ca2 P2 17_554 17_554 29.45(7)
O12 Ca2 P2 3 17_554 123.18(8)
O23 Ca2 P2 17_554 17_554 29.68(7)
O22 Ca2 P2 16_544 17_554 136.24(8)
O33 Ca2 P2 2_655 16_544 74.25(8)
O32 Ca2 P2 16_544 16_544 73.27(8)
O34 Ca2 P2 . 16_544 145.60(8)
O24 Ca2 P2 17_554 16_544 97.11(9)
O12 Ca2 P2 3 16_544 96.74(8)
O23 Ca2 P2 17_554 16_544 142.11(9)
P2 Ca2 P2 17_554 16_544 119.30(5)
O33 Ca2 Ca3 2_655 3 51.18(9)
O32 Ca2 Ca3 16_544 3 96.78(7)
O34 Ca2 Ca3 . 3 98.60(7)
O24 Ca2 Ca3 16_544 3 89.54(8)
O24 Ca2 Ca3 17_554 3 162.47(8)
O23 Ca2 Ca3 17_554 3 137.82(7)
P2 Ca2 Ca3 17_554 3 164.86(3)
P2 Ca2 Ca3 16_544 3 65.94(3)
O33 Ca2 P1 2_655 . 105.98(9)
O32 Ca2 P1 16_544 . 67.13(8)
O34 Ca2 P1 . . 88.30(8)
O24 Ca2 P1 16_544 . 132.82(8)
O24 Ca2 P1 17_554 . 130.09(8)
O23 Ca2 P1 17_554 . 75.45(7)
O22 Ca2 P1 16_544 . 82.81(6)
P2 Ca2 P1 17_554 . 101.86(3)
P2 Ca2 P1 16_544 . 109.01(3)
Ca3 Ca2 P1 3 . 63.46(2)
O23 Ca3 O12 17_554 . 84.15(12)
O23 Ca3 O31 17_554 . 81.69(11)
O12 Ca3 O31 . . 151.13(10)
O23 Ca3 O21 17_554 . 140.71(11)
O12 Ca3 O21 . . 85.21(12)
O31 Ca3 O21 . . 90.00(12)
O23 Ca3 O31 17_554 3_565 129.47(11)
O12 Ca3 O31 . 3_565 134.81(10)
O31 Ca3 O31 . 3_565 72.30(15)
O21 Ca3 O31 . 3_565 82.76(11)
O23 Ca3 O22 17_554 18_554 71.01(11)
O12 Ca3 O22 . 18_554 80.65(11)
O31 Ca3 O22 . 18_554 117.67(12)
O21 Ca3 O22 . 18_554 143.48(12)
O31 Ca3 O22 3_565 18_554 83.74(11)
O23 Ca3 O34 17_554 . 67.12(9)
O12 Ca3 O34 . . 93.77(9)
O31 Ca3 O34 . . 57.51(9)
O21 Ca3 O34 . . 76.02(11)
O31 Ca3 O34 3_565 . 124.71(11)
O22 Ca3 O34 18_554 . 138.10(12)
O23 Ca3 O33 17_554 3_565 144.28(11)
O12 Ca3 O33 . 3_565 78.58(10)
O31 Ca3 O33 . 3_565 125.84(11)
O21 Ca3 O33 . 3_565 68.79(10)
O31 Ca3 O33 3_565 3_565 56.45(10)
O22 Ca3 O33 18_554 3_565 75.46(10)
O34 Ca3 O33 . 3_565 144.43(11)
O23 Ca3 P3 17_554 . 73.36(7)
O12 Ca3 P3 . . 122.99(8)
O31 Ca3 P3 . . 28.32(7)
O21 Ca3 P3 . . 81.24(9)
O31 Ca3 P3 3_565 . 97.90(8)
O22 Ca3 P3 18_554 . 134.29(10)
O33 Ca3 P3 3_565 . 141.84(8)
O23 Ca3 P3 17_554 3_565 148.98(8)
O12 Ca3 P3 . 3_565 107.37(8)
O31 Ca3 P3 . 3_565 97.58(8)
O21 Ca3 P3 . 3_565 70.04(8)
O31 Ca3 P3 3_565 3_565 28.15(7)
O22 Ca3 P3 18_554 3_565 82.34(8)
O34 Ca3 P3 . 3_565 137.77(8)
O33 Ca3 P3 3_565 3_565 28.85(7)
P3 Ca3 P3 . 3_565 118.84(5)
O23 Ca3 Ca2 17_554 2 107.20(8)
O31 Ca3 Ca2 . 2 164.58(8)
O21 Ca3 Ca2 . 2 90.55(8)
O31 Ca3 Ca2 3_565 2 92.48(8)
O22 Ca3 Ca2 18_554 2 56.34(9)
O34 Ca3 Ca2 . 2 137.29(6)
P3 Ca3 Ca2 . 2 165.81(4)
P3 Ca3 Ca2 3_565 2 68.21(3)
O23 Ca3 Ca5 17_554 . 118.91(8)
O12 Ca3 Ca5 . . 153.98(9)
O21 Ca3 Ca5 . . 69.33(8)
O22 Ca3 Ca5 18_554 . 116.70(8)
O34 Ca3 Ca5 . . 85.45(6)
O33 Ca3 Ca5 3_565 . 86.97(7)
P3 Ca3 Ca5 . . 59.89(2)
P3 Ca3 Ca5 3_565 . 59.68(3)
Ca2 Ca3 Ca5 2 . 127.75(3)
O24 Ca5 O24 3_565 . 80.86(14)
O24 Ca5 O24 3_565 2_665 80.86(14)
O24 Ca5 O24 . 2_665 80.86(14)
O24 Ca5 O31 3_565 . 176.36(13)
O24 Ca5 O31 . . 98.69(10)
O24 Ca5 O31 2_665 . 102.65(10)
O24 Ca5 O31 3_565 3_565 98.69(10)
O24 Ca5 O31 . 3_565 102.66(10)
O24 Ca5 O31 2_665 3_565 176.36(13)
O31 Ca5 O31 . 3_565 77.86(13)
O24 Ca5 O31 3_565 2_665 102.66(10)
O24 Ca5 O31 . 2_665 176.36(13)
O24 Ca5 O31 2_665 2_665 98.69(10)
O31 Ca5 O31 . 2_665 77.86(13)
O31 Ca5 O31 3_565 2_665 77.85(13)
O24 Ca5 P3 3_565 2_665 85.72(8)
O24 Ca5 P3 . 2_665 159.09(11)
O24 Ca5 P3 2_665 2_665 81.24(8)
O31 Ca5 P3 . 2_665 95.69(9)
O31 Ca5 P3 3_565 2_665 95.13(9)
O24 Ca5 P3 3_565 3_565 81.24(8)
O24 Ca5 P3 . 3_565 85.72(8)
O24 Ca5 P3 2_665 3_565 159.09(11)
O31 Ca5 P3 . 3_565 95.13(9)
O31 Ca5 P3 2_665 3_565 95.69(9)
P3 Ca5 P3 2_665 3_565 108.08(3)
O24 Ca5 P3 3_565 . 159.09(11)
O24 Ca5 P3 . . 81.23(8)
O24 Ca5 P3 2_665 . 85.71(8)
O31 Ca5 P3 3_565 . 95.69(9)
O31 Ca5 P3 2_665 . 95.13(9)
P3 Ca5 P3 2_665 . 108.07(3)
P3 Ca5 P3 3_565 . 108.07(3)
O24 Ca5 P2 . 3_565 98.65(9)
O24 Ca5 P2 2_665 3_565 94.70(9)
O31 Ca5 P2 . 3_565 157.15(10)
O31 Ca5 P2 3_565 3_565 83.91(7)
O31 Ca5 P2 2_665 3_565 84.98(7)
P3 Ca5 P2 2_665 3_565 72.18(3)
P3 Ca5 P2 3_565 3_565 71.48(3)
P3 Ca5 P2 . 3_565 179.55(5)
O24 Ca5 P2 3_565 . 94.70(9)
O24 Ca5 P2 2_665 . 98.65(9)
O31 Ca5 P2 . . 83.90(7)
O31 Ca5 P2 3_565 . 84.98(7)
O31 Ca5 P2 2_665 . 157.14(10)
P3 Ca5 P2 2_665 . 179.54(5)
P3 Ca5 P2 3_565 . 72.17(3)
P3 Ca5 P2 . . 71.47(3)
P2 Ca5 P2 3_565 . 108.28(3)
O24 Ca5 P2 3_565 2_665 98.65(9)
O24 Ca5 P2 . 2_665 94.70(9)
O31 Ca5 P2 . 2_665 84.98(7)
O31 Ca5 P2 3_565 2_665 157.14(10)
O31 Ca5 P2 2_665 2_665 83.90(7)
P3 Ca5 P2 2_665 2_665 71.47(3)
P3 Ca5 P2 3_565 2_665 179.55(5)
P3 Ca5 P2 . 2_665 72.17(3)
P2 Ca5 P2 3_565 2_665 108.27(3)
P2 Ca5 P2 . 2_665 108.28(3)
O21 K1 O21 . 2 118.74(3)
O21 K1 O21 . 3 118.74(3)
O21 K1 O21 2 3 118.74(3)
O21 K1 O12 . . 69.05(9)
O21 K1 O12 2 . 102.30(10)
O21 K1 O12 3 . 116.25(11)
O21 K1 O12 . 2 116.24(11)
O21 K1 O12 2 2 69.06(9)
O21 K1 O12 3 2 102.30(10)
O12 K1 O12 . 2 48.97(9)
O21 K1 O12 . 3 102.29(10)
O21 K1 O12 2 3 116.25(11)
O21 K1 O12 3 3 69.06(9)
O12 K1 O12 . 3 48.97(9)
O12 K1 O12 2 3 48.97(9)
O21 K1 P1 . . 96.49(9)
O21 K1 P1 2 . 96.49(9)
O21 K1 P1 3 . 96.49(9)
O21 K1 O22 . 3 126.22(12)
O21 K1 O22 2 3 80.06(10)
O21 K1 O22 3 3 49.40(9)
O12 K1 O22 . 3 161.51(9)
O12 K1 O22 2 3 117.52(8)
O12 K1 O22 3 3 113.33(8)
P1 K1 O22 . 3 133.30(6)
O21 K1 O22 . 2 80.06(10)
O21 K1 O22 2 2 49.40(9)
O21 K1 O22 3 2 126.21(12)
O12 K1 O22 . 2 117.52(8)
O12 K1 O22 2 2 113.34(8)
O12 K1 O22 3 2 161.51(9)
P1 K1 O22 . 2 133.30(6)
O22 K1 O22 3 2 78.14(9)
O21 K1 O22 . . 49.40(9)
O21 K1 O22 2 . 126.21(12)
O21 K1 O22 3 . 80.06(10)
O12 K1 O22 . . 113.34(8)
O12 K1 O22 2 . 161.51(9)
O12 K1 O22 3 . 117.52(8)
P1 K1 O22 . . 133.30(6)
O22 K1 O22 3 . 78.14(10)
O22 K1 O22 2 . 78.14(10)
O21 K1 P2 . . 26.11(7)
O21 K1 P2 2 . 116.64(9)
O21 K1 P2 3 . 105.72(8)
O12 K1 P2 . . 95.07(6)
O12 K1 P2 2 . 141.99(7)
O12 K1 P2 3 . 120.74(7)
P1 K1 P2 . . 121.78(4)
O22 K1 P2 3 . 100.24(8)
O22 K1 P2 2 . 68.43(7)
O22 K1 P2 . . 26.65(6)
O21 K1 P2 . 2 105.72(8)
O21 K1 P2 2 2 26.11(7)
O21 K1 P2 3 2 116.64(9)
O12 K1 P2 . 2 120.74(7)
O12 K1 P2 2 2 95.07(6)
O12 K1 P2 3 2 141.99(7)
P1 K1 P2 . 2 121.78(4)
O22 K1 P2 3 2 68.43(7)
O22 K1 P2 2 2 26.65(6)
O22 K1 P2 . 2 100.24(8)
P2 K1 P2 . 2 94.82(5)
O11 P1 O12 . 2 108.94(13)
O11 P1 O12 . . 108.95(13)
O12 P1 O12 2 . 109.99(13)
O11 P1 O12 . 3 108.94(13)
O12 P1 O12 2 3 109.99(13)
O12 P1 O12 . 3 109.99(13)
O11 P1 K1 . . 180.0
O12 P1 K1 2 . 71.06(13)
O12 P1 K1 . . 71.05(13)
O12 P1 K1 3 . 71.06(13)
O11 P1 Ca1 . 17_444 47.97(3)
O12 P1 Ca1 2 17_444 67.16(13)
O12 P1 Ca1 . 17_444 102.22(12)
O12 P1 Ca1 3 17_444 145.96(13)
K1 P1 Ca1 . 17_444 132.03(3)
O11 P1 Ca1 . 18_554 47.97(3)
O12 P1 Ca1 2 18_554 145.96(13)
O12 P1 Ca1 . 18_554 67.16(13)
O12 P1 Ca1 3 18_554 102.22(12)
Ca1 P1 Ca1 17_444 18_554 80.08(4)
O11 P1 Ca1 . 16_544 47.97(3)
O12 P1 Ca1 2 16_544 102.22(12)
O12 P1 Ca1 . 16_544 145.96(13)
O12 P1 Ca1 3 16_544 67.16(13)
K1 P1 Ca1 . 16_544 132.03(3)
Ca1 P1 Ca1 17_444 16_544 80.08(4)
Ca1 P1 Ca1 18_554 16_544 80.08(4)
O11 P1 Ca2 . 3 91.63(3)
O12 P1 Ca2 . 3 145.57(13)
O12 P1 Ca2 3 3 87.67(12)
K1 P1 Ca2 . 3 88.37(3)
Ca1 P1 Ca2 17_444 3 71.02(2)
Ca1 P1 Ca2 18_554 3 139.54(6)
Ca1 P1 Ca2 16_544 3 67.75(2)
O11 P1 Ca2 . . 91.63(3)
O12 P1 Ca2 2 . 145.57(13)
O12 P1 Ca2 . . 87.67(12)
K1 P1 Ca2 . . 88.37(3)
Ca1 P1 Ca2 17_444 . 139.54(6)
Ca1 P1 Ca2 18_554 . 67.75(2)
Ca1 P1 Ca2 16_544 . 71.02(2)
Ca2 P1 Ca2 3 . 119.920(4)
O11 P1 Ca2 . 2 91.63(3)
O12 P1 Ca2 2 2 87.67(12)
O12 P1 Ca2 3 2 145.58(13)
K1 P1 Ca2 . 2 88.37(3)
Ca1 P1 Ca2 17_444 2 67.75(2)
Ca1 P1 Ca2 18_554 2 71.02(2)
Ca1 P1 Ca2 16_544 2 139.54(6)
Ca2 P1 Ca2 3 2 119.921(3)
Ca2 P1 Ca2 . 2 119.920(3)
O22 P2 O21 . . 110.87(18)
O22 P2 O24 . . 108.32(19)
O21 P2 O24 . . 112.36(19)
O22 P2 O23 . . 114.60(17)
O21 P2 O23 . . 106.16(17)
O24 P2 O23 . . 104.44(17)
O22 P2 Ca2 . 11_454 134.66(12)
O21 P2 Ca2 . 11_454 114.42(13)
O24 P2 Ca2 . 11_454 51.45(12)
O23 P2 Ca2 . 11_454 53.89(11)
O22 P2 Ca1 . 2 134.03(14)
O21 P2 Ca1 . 2 59.19(13)
O24 P2 Ca1 . 2 116.91(12)
O23 P2 Ca1 . 2 47.18(11)
Ca2 P2 Ca1 11_454 2 74.69(3)
O22 P2 Ca2 . 10_554 64.77(14)
O21 P2 Ca2 . 10_554 129.65(13)
O23 P2 Ca2 . 10_554 121.44(11)
Ca2 P2 Ca2 11_454 10_554 84.48(4)
Ca1 P2 Ca2 2 10_554 158.85(4)
O22 P2 K1 . . 72.24(14)
O21 P2 K1 . . 49.32(13)
O24 P2 K1 . . 156.24(14)
O23 P2 K1 . . 96.31(12)
Ca2 P2 K1 11_454 . 144.10(4)
Ca1 P2 K1 2 . 69.80(3)
Ca2 P2 K1 10_554 . 131.25(4)
O22 P2 Ca5 . . 120.37(14)
O21 P2 Ca5 . . 81.07(13)
O23 P2 Ca5 . . 117.09(12)
Ca2 P2 Ca5 11_454 . 66.13(3)
Ca1 P2 Ca5 2 . 103.07(3)
Ca2 P2 Ca5 10_554 . 64.12(3)
K1 P2 Ca5 . . 127.03(6)
O33 P3 O32 . . 108.17(17)
O33 P3 O34 . . 113.87(17)
O32 P3 O34 . . 107.76(16)
O33 P3 O31 . . 107.52(19)
O32 P3 O31 . . 111.88(18)
O34 P3 O31 . . 107.73(17)
O33 P3 Ca1 . . 114.71(14)
O32 P3 Ca1 . . 58.43(11)
O34 P3 Ca1 . . 51.44(11)
O31 P3 Ca1 . . 137.60(13)
O33 P3 Ca1 . 3_665 54.51(12)
O32 P3 Ca1 . 3_665 53.67(12)
O34 P3 Ca1 . 3_665 128.03(12)
O31 P3 Ca1 . 3_665 124.22(12)
Ca1 P3 Ca1 . 3_665 85.28(4)
O33 P3 Ca3 . . 128.36(12)
O32 P3 Ca3 . . 122.74(13)
O34 P3 Ca3 . . 60.25(11)
O31 P3 Ca3 . . 47.56(11)
Ca1 P3 Ca3 . . 99.67(3)
Ca1 P3 Ca3 3_665 . 170.91(5)
O33 P3 Ca3 . 2_665 60.58(13)
O32 P3 Ca3 . 2_665 115.06(11)
O34 P3 Ca3 . 2_665 136.32(12)
O31 P3 Ca3 . 2_665 48.32(12)
Ca1 P3 Ca3 . 2_665 171.44(5)
Ca1 P3 Ca3 3_665 2_665 86.24(3)
Ca3 P3 Ca3 . 2_665 88.59(4)
O33 P3 Ca5 . . 122.73(13)
O32 P3 Ca5 . . 77.38(12)
O34 P3 Ca5 . . 118.14(12)
Ca1 P3 Ca5 . . 115.54(5)
Ca1 P3 Ca5 3_665 . 105.00(4)
Ca3 P3 Ca5 . . 66.02(3)
Ca3 P3 Ca5 2_665 . 65.75(3)
P1 O11 Ca1 . 17_444 105.01(12)
P1 O11 Ca1 . 18_554 105.01(12)
Ca1 O11 Ca1 17_444 18_554 113.54(10)
P1 O11 Ca1 . 16_544 105.01(12)
Ca1 O11 Ca1 17_444 16_544 113.54(10)
Ca1 O11 Ca1 18_554 16_544 113.54(10)
P1 O12 Ca3 . . 142.21(18)
P1 O12 Ca2 . 2 122.88(17)
Ca3 O12 Ca2 . 2 93.46(9)
P1 O12 Ca1 . 18_554 84.49(14)
Ca3 O12 Ca1 . 18_554 84.13(10)
Ca2 O12 Ca1 2 18_554 92.08(10)
P1 O12 K1 . . 80.35(13)
Ca3 O12 K1 . . 93.28(11)
Ca2 O12 K1 2 . 116.33(13)
Ca1 O12 K1 18_554 . 151.59(11)
P2 O21 Ca3 . . 141.34(19)
P2 O21 K1 . . 104.57(17)
Ca3 O21 K1 . . 104.19(13)
P2 O21 Ca1 . 2 91.78(15)
Ca3 O21 Ca1 . 2 114.23(13)
K1 O21 Ca1 . 2 88.58(10)
P2 O22 Ca3 . 12_554 138.58(18)
P2 O22 Ca1 . . 127.37(17)
Ca3 O22 Ca1 12_554 . 92.46(10)
P2 O22 Ca2 . 10_554 87.61(15)
Ca3 O22 Ca2 12_554 10_554 80.82(10)
Ca1 O22 Ca2 . 10_554 89.96(10)
P2 O22 K1 . . 81.10(13)
Ca3 O22 K1 12_554 . 122.65(12)
Ca1 O22 K1 . . 78.65(9)
Ca2 O22 K1 10_554 . 153.90(12)
P2 O23 Ca3 . 11_454 142.60(17)
P2 O23 Ca1 . 2 104.54(14)
Ca3 O23 Ca1 11_454 2 99.91(11)
P2 O23 Ca2 . 11_454 96.44(14)
Ca3 O23 Ca2 11_454 11_454 106.16(12)
Ca1 O23 Ca2 2 11_454 101.16(11)
P2 O24 Ca5 . . 127.6(2)
P2 O24 Ca2 . 10_554 110.38(17)
Ca5 O24 Ca2 . 10_554 99.48(11)
P2 O24 Ca2 . 11_454 99.10(14)
Ca5 O24 Ca2 . 11_454 98.54(12)
Ca2 O24 Ca2 10_554 11_454 123.71(16)
P3 O31 Ca5 . . 122.76(18)
P3 O31 Ca3 . . 104.13(14)
Ca5 O31 Ca3 . . 99.11(12)
P3 O31 Ca3 . 2_665 103.53(15)
Ca5 O31 Ca3 . 2_665 97.89(11)
Ca3 O31 Ca3 . 2_665 131.95(15)
P3 O32 Ca2 . 10_554 150.17(19)
P3 O32 Ca1 . 3_665 97.23(14)
Ca2 O32 Ca1 10_554 3_665 100.59(11)
P3 O32 Ca1 . . 91.24(13)
Ca2 O32 Ca1 10_554 . 105.10(11)
Ca1 O32 Ca1 3_665 . 109.06(12)
P3 O33 Ca2 . 3_665 155.63(19)
P3 O33 Ca1 . 3_665 96.36(14)
Ca2 O33 Ca1 3_665 3_665 107.30(12)
P3 O33 Ca3 . 2_665 90.57(15)
Ca2 O33 Ca3 3_665 2_665 87.73(11)
Ca1 O33 Ca3 3_665 2_665 107.86(12)
P3 O34 Ca1 . . 98.48(14)
P3 O34 Ca2 . . 128.31(17)
Ca1 O34 Ca2 . . 109.98(11)
P3 O34 Ca3 . . 90.53(13)
Ca1 O34 Ca3 . . 133.95(13)
Ca2 O34 Ca3 . . 98.59(10)
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
Ca1 O23 3 2.393(3) y
Ca1 O34 . 2.396(3) y
Ca1 O11 10_554 2.4914(16) y
Ca1 O32 2_655 2.535(3) y
Ca1 O33 2_655 2.558(3) y
Ca1 O32 . 2.582(3) y
Ca1 O22 . 2.597(3) y
Ca1 O21 3 2.713(3) y
Ca1 O12 12_554 2.999(4) y
Ca1 P3 . 3.0302(14) ?
Ca1 P3 2_655 3.1224(13) ?
Ca1 P2 3 3.1577(13) ?
Ca2 O33 2_655 2.329(3) y
Ca2 O32 16_544 2.399(3) y
Ca2 O34 . 2.413(3) y
Ca2 O24 16_544 2.425(3) y
Ca2 O24 17_554 2.457(3) y
Ca2 O12 3 2.473(3) y
Ca2 O23 17_554 2.522(3) y
Ca2 O22 16_544 2.986(4) y
Ca2 P2 17_554 3.1024(12) ?
Ca2 P2 16_544 3.2984(13) ?
Ca2 Ca3 3 3.5417(10) ?
Ca2 P1 . 3.5574(8) ?
Ca3 O23 17_554 2.361(3) y
Ca3 O12 . 2.390(3) y
Ca3 O31 . 2.393(3) y
Ca3 O21 . 2.405(3) y
Ca3 O31 3_565 2.435(3) y
Ca3 O22 18_554 2.440(3) y
Ca3 O34 . 2.731(3) y
Ca3 O33 3_565 2.762(3) y
Ca3 P3 . 3.1451(13) ?
Ca3 P3 3_565 3.1701(14) ?
Ca3 Ca2 2 3.5417(10) ?
Ca3 Ca5 . 3.5474(13) ?
Ca5 O24 3_565 2.239(4) ?
Ca5 O24 . 2.239(4) y
Ca5 O24 2_665 2.239(4) ?
Ca5 O31 . 2.267(4) y
Ca5 O31 3_565 2.267(4) ?
Ca5 O31 2_665 2.267(4) ?
Ca5 P3 2_665 3.3585(12) ?
Ca5 P3 3_565 3.3585(12) ?
Ca5 P3 . 3.3586(12) ?
Ca5 P2 3_565 3.4082(12) ?
Ca5 P2 . 3.4083(12) ?
Ca5 P2 2_665 3.4083(12) ?
K1 O21 . 2.641(3) y
K1 O21 2 2.641(3) ?
K1 O21 3 2.641(3) ?
K1 O12 . 3.054(4) y
K1 O12 2 3.054(4) ?
K1 O12 3 3.054(4) ?
K1 P1 . 3.183(3) ?
K1 O22 3 3.250(4) ?
K1 O22 2 3.250(4) ?
K1 O22 . 3.250(4) y
K1 P2 . 3.3711(15) ?
K1 P2 2 3.3712(15) ?
P1 O11 . 1.524(5) y
P1 O12 2 1.545(3) ?
P1 O12 . 1.545(3) y
P1 O12 3 1.545(3) ?
P1 Ca1 17_444 3.2396(16) ?
P1 Ca1 18_554 3.2396(16) ?
P1 Ca1 16_544 3.2397(16) ?
P1 Ca2 3 3.5574(8) ?
P1 Ca2 2 3.5574(8) ?
P2 O21 . 1.533(3) y
P2 O22 . 1.531(3) y
P2 O23 . 1.546(3) y
P2 O24 . 1.545(3) y
P2 Ca2 11_454 3.1024(12) ?
P2 Ca1 2 3.1577(13) ?
P2 Ca2 10_554 3.2983(13) ?
P3 O31 . 1.538(3) y
P3 O32 . 1.531(3) y
P3 O33 . 1.530(3) y
P3 O34 . 1.536(3) y
P3 Ca1 3_665 3.1224(13) ?
P3 Ca3 2_665 3.1703(14) ?
O11 Ca1 17_444 2.4914(16) ?
O11 Ca1 18_554 2.4914(16) ?
O11 Ca1 16_544 2.4915(16) ?
O12 Ca2 2 2.473(3) ?
O12 Ca1 18_554 2.999(4) ?
O21 Ca1 2 2.713(3) ?
O22 Ca3 12_554 2.440(3) ?
O22 Ca2 10_554 2.986(4) ?
O23 Ca3 11_454 2.361(3) ?
O23 Ca1 2 2.393(3) ?
O23 Ca2 11_454 2.522(3) ?
O24 Ca2 10_554 2.425(3) ?
O24 Ca2 11_454 2.457(3) ?
O31 Ca3 2_665 2.435(3) ?
O32 Ca2 10_554 2.399(3) ?
O32 Ca1 3_665 2.536(3) ?
O33 Ca2 3_665 2.329(3) ?
O33 Ca1 3_665 2.558(3) ?
O33 Ca3 2_665 2.762(3) ?
