#------------------------------------------------------------------------------
#$Date: 2026-06-05 01:36:20 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306224 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721104.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_7721104
loop_
_publ_author_name
'Wessels, Vivien'
'Mikuta, Martina'
'Höppe, Henning A.'
_publ_section_title
;
 Weakly Coordinating Borophosphates -- Ca0.5M(H2O)2[B(PO4)2]•H2O (M
 = Mg, Mn, Co, Zn, Cd)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00484A
_journal_year                    2026
_chemical_formula_sum            'B1.5 Ca0.75 Co1.5 H9 O16.5 P3'
_chemical_formula_weight         500.65
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   9.4547(6)
_cell_length_b                   9.4547(6)
_cell_length_c                   15.7077(10)
_cell_measurement_reflns_used    37016
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.488
_cell_volume                     1216.01(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.7034
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1644
_reflns_number_total             1880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00484a2.cif
_cod_data_source_block           mo_MM15_RT_1_0m_a
_cod_original_cell_volume        1216.01(17)
_cod_original_formula_sum        'B1.50 H9 Ca0.75 Co1.50 O16.50 P3'
_cod_database_code               7721104
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10145(6) 0.55077(7) 0.41672(4) 0.01194(14) Uani 1 1 d . . . . .
Ca1A Ca 0.1127(5) 0.7534(5) 0.2563(2) 0.0236(5) Uani 0.250(2) 1 d . . P . .
Ca1B Ca 0.2461(5) 0.8866(5) 0.2436(2) 0.0236(5) Uani 0.250(2) 1 d . . P . .
P1 P 0.16933(13) 0.38875(12) 0.25303(6) 0.0084(2) Uani 1 1 d . . . . .
P2 P 0.21924(14) 0.38874(12) -0.08629(6) 0.0085(3) Uani 1 1 d . . . . .
O1 O 0.2907(4) 0.8087(4) 0.38201(19) 0.0218(7) Uani 1 1 d D . . . .
H11 H 0.408(2) 0.841(5) 0.379(2) 0.026 Uiso 1 1 d D U . . .
H12 H 0.264(4) 0.821(6) 0.3218(12) 0.026 Uiso 1 1 d D U . . .
O2 O 0.2912(4) 0.4824(4) 0.45165(19) 0.0221(7) Uani 1 1 d D . . . .
H21 H 0.390(3) 0.575(4) 0.477(2) 0.027 Uiso 1 1 d D U . . .
H22 H 0.329(4) 0.455(5) 0.3993(17) 0.027 Uiso 1 1 d D U . . .
O11 O 0.1830(3) 0.4203(3) 0.15501(15) 0.0097(6) Uani 1 1 d . . . . .
O12 O 0.1413(4) 0.5190(4) 0.29112(16) 0.0160(6) Uani 1 1 d . . . . .
O13 O 0.3150(3) 0.3828(4) 0.28718(17) 0.0138(6) Uani 1 1 d . . . . .
O14 O 0.0199(3) 0.2154(3) 0.26777(16) 0.0096(6) Uani 1 1 d . . . . .
O21 O 0.2366(3) 0.4195(3) 0.01191(15) 0.0100(4) Uani 1 1 d . . . . .
O22 O 0.2157(3) 0.1961(3) 0.10064(16) 0.0100(4) Uani 1 1 d . . . . .
O23 O 0.3778(3) 0.5188(3) -0.12473(16) 0.0152(6) Uani 1 1 d . . . . .
O24 O 0.0677(3) 0.3829(4) -0.12040(17) 0.0140(6) Uani 1 1 d . . . . .
B1 B 0.1534(6) 0.3057(5) 0.0834(3) 0.0091(8) Uani 1 1 d . . . . .
O3 O 0.1431(8) 0.000000 0.333333 0.078(2) Uani 1 2 d DS T P . .
H31 H 0.219(14) 0.044(13) 0.284(6) 0.093 Uiso 0.5 1 d D U P . .
H32 H 0.165(15) 0.100(8) 0.366(7) 0.093 Uiso 0.5 1 d D U P . .
O4 O 0.1425(8) 0.1425(8) 0.500000 0.080(2) Uani 1 2 d DS T P . .
H41 H 0.124(18) 0.094(16) 0.442(4) 0.096 Uiso 0.5 1 d D U P . .
H42 H 0.085(14) 0.207(14) 0.498(9) 0.096 Uiso 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 '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
O23 Co1 O12 161.81(11) 3_565 . ?
O23 Co1 O24 90.02(11) 3_565 5 ?
O12 Co1 O24 102.20(11) . 5 ?
O23 Co1 O13 102.24(11) 3_565 6_565 ?
O12 Co1 O13 89.94(11) . 6_565 ?
O24 Co1 O13 96.12(11) 5 6_565 ?
O23 Co1 O1 87.74(11) 3_565 . ?
O12 Co1 O1 79.73(11) . . ?
O24 Co1 O1 177.52(11) 5 . ?
O13 Co1 O1 85.38(12) 6_565 . ?
O23 Co1 O2 79.69(11) 3_565 . ?
O12 Co1 O2 87.81(11) . . ?
O24 Co1 O2 85.47(12) 5 . ?
O13 Co1 O2 177.48(11) 6_565 . ?
O1 Co1 O2 93.10(11) . . ?
O23 Co1 Ca1A 128.65(11) 3_565 . ?
O12 Co1 Ca1A 50.64(11) . . ?
O24 Co1 Ca1A 130.87(11) 5 . ?
O13 Co1 Ca1A 51.97(11) 6_565 . ?
O1 Co1 Ca1A 51.57(11) . . ?
O2 Co1 Ca1A 125.54(11) . . ?
O23 Co1 Ca1B 50.71(11) 3_565 2_665 ?
O12 Co1 Ca1B 128.59(11) . 2_665 ?
O24 Co1 Ca1B 52.10(11) 5 2_665 ?
O13 Co1 Ca1B 131.06(11) 6_565 2_665 ?
O1 Co1 Ca1B 125.47(11) . 2_665 ?
O2 Co1 Ca1B 51.44(11) . 2_665 ?
Ca1A Co1 Ca1B 176.52(9) . 2_665 ?
Ca1B Ca1A O4 85.5(3) . 3_564 ?
Ca1B Ca1A O2 78.0(3) . 3_564 ?
O4 Ca1A O2 76.65(16) 3_564 3_564 ?
Ca1B Ca1A O12 115.5(4) . . ?
O4 Ca1A O12 146.0(3) 3_564 . ?
O2 Ca1A O12 81.81(17) 3_564 . ?
Ca1B Ca1A O13 136.0(3) . 6_565 ?
O4 Ca1A O13 111.11(19) 3_564 6_565 ?
O2 Ca1A O13 144.1(2) 3_564 6_565 ?
O12 Ca1A O13 73.18(14) . 6_565 ?
Ca1B Ca1A O1 71.5(3) . . ?
O4 Ca1A O1 145.2(3) 3_564 . ?
O2 Ca1A O1 121.4(2) 3_564 . ?
O12 Ca1A O1 68.80(14) . . ?
O13 Ca1A O1 72.84(13) 6_565 . ?
Ca1B Ca1A O3 64.0(3) . 1_565 ?
O4 Ca1A O3 75.9(2) 3_564 1_565 ?
O2 Ca1A O3 134.2(2) 3_564 1_565 ?
O12 Ca1A O3 136.54(18) . 1_565 ?
O13 Ca1A O3 80.51(15) 6_565 1_565 ?
O1 Ca1A O3 70.69(18) . 1_565 ?
Ca1B Ca1A O2 154.1(3) . 6_565 ?
O4 Ca1A O2 70.80(17) 3_564 6_565 ?
O2 Ca1A O2 86.15(17) 3_564 6_565 ?
O12 Ca1A O2 81.84(17) . 6_565 ?
O13 Ca1A O2 65.42(15) 6_565 6_565 ?
O1 Ca1A O2 134.33(19) . 6_565 ?
O3 Ca1A O2 117.6(2) 1_565 6_565 ?
Ca1B Ca1A Co1 116.3(3) . . ?
O4 Ca1A Co1 152.26(18) 3_564 . ?
O2 Ca1A Co1 122.58(18) 3_564 . ?
O12 Ca1A Co1 41.02(8) . . ?
O13 Ca1A Co1 41.33(9) 6_565 . ?
O1 Ca1A Co1 45.53(10) . . ?
O3 Ca1A Co1 97.64(11) 1_565 . ?
O2 Ca1A Co1 89.50(14) 6_565 . ?
Ca1B Ca1A Ca1A 109.8(3) . 5 ?
O4 Ca1A Ca1A 42.04(18) 3_564 5 ?
O2 Ca1A Ca1A 52.45(12) 3_564 5 ?
O12 Ca1A Ca1A 103.99(11) . 5 ?
O13 Ca1A Ca1A 109.1(2) 6_565 5 ?
O1 Ca1A Ca1A 171.97(15) . 5 ?
O3 Ca1A Ca1A 117.20(16) 1_565 5 ?
O2 Ca1A Ca1A 44.89(12) 6_565 5 ?
Co1 Ca1A Ca1A 131.00(15) . 5 ?
Ca1B Ca1A Ca1B 116.8(3) . 5 ?
O4 Ca1A Ca1B 35.53(16) 3_564 5 ?
O2 Ca1A Ca1B 69.88(12) 3_564 5 ?
O12 Ca1A Ca1B 111.86(16) . 5 ?
O13 Ca1A Ca1B 95.79(16) 6_565 5 ?
O1 Ca1A Ca1B 168.11(18) . 5 ?
O3 Ca1A Ca1B 104.6(2) 1_565 5 ?
O2 Ca1A Ca1B 37.47(10) 6_565 5 ?
Co1 Ca1A Ca1B 126.86(15) . 5 ?
Ca1A Ca1A Ca1B 17.53(9) 5 5 ?
Ca1B Ca1A Ca1B 52.6(2) . 6_675 ?
O4 Ca1A Ca1B 103.8(2) 3_564 6_675 ?
O2 Ca1A Ca1B 130.01(19) 3_564 6_675 ?
O12 Ca1A Ca1B 110.25(15) . 6_675 ?
O13 Ca1A Ca1B 83.55(13) 6_565 6_675 ?
O1 Ca1A Ca1B 41.47(11) . 6_675 ?
O3 Ca1A Ca1B 31.39(18) 1_565 6_675 ?
O2 Ca1A Ca1B 142.27(18) 6_565 6_675 ?
Co1 Ca1A Ca1B 79.65(9) . 6_675 ?
Ca1A Ca1A Ca1B 145.69(10) 5 6_675 ?
Ca1B Ca1A Ca1B 135.69(17) 5 6_675 ?
Ca1B Ca1A H12 57.6(13) . . ?
O4 Ca1A H12 137.8(16) 3_564 . ?
O2 Ca1A H12 110.8(13) 3_564 . ?
O12 Ca1A H12 74.7(16) . . ?
O13 Ca1A H12 87.2(11) 6_565 . ?
O1 Ca1A H12 14.6(12) . . ?
O3 Ca1A H12 70.0(16) 1_565 . ?
O2 Ca1A H12 148.3(13) 6_565 . ?
Co1 Ca1A H12 58.8(13) . . ?
Ca1A Ca1A H12 162.7(12) 5 . ?
Ca1B Ca1A H12 173.4(16) 5 . ?
Ca1B Ca1A H12 38.7(16) 6_675 . ?
Ca1B Ca1A H22 172.1(9) . 6_565 ?
O4 Ca1A H22 86.6(8) 3_564 6_565 ?
O2 Ca1A H22 100.9(8) 3_564 6_565 ?
O12 Ca1A H22 71.8(9) . 6_565 ?
O13 Ca1A H22 47.1(7) 6_565 6_565 ?
O1 Ca1A H22 115.0(7) . 6_565 ?
O3 Ca1A H22 113.2(10) 1_565 6_565 ?
O2 Ca1A H22 19.4(6) 6_565 6_565 ?
Co1 Ca1A H22 70.9(7) . 6_565 ?
Ca1A Ca1A H22 64.3(6) 5 6_565 ?
Ca1B Ca1A H22 56.0(7) 5 6_565 ?
Ca1B Ca1A H22 129.1(8) 6_675 6_565 ?
H12 Ca1A H22 129.3(14) . 6_565 ?
Ca1B Ca1A H31 43.2(19) . 1_565 ?
O4 Ca1A H31 69(3) 3_564 1_565 ?
O2 Ca1A H31 111.7(8) 3_564 1_565 ?
O12 Ca1A H31 145(4) . 1_565 ?
O13 Ca1A H31 103.5(5) 6_565 1_565 ?
O1 Ca1A H31 76(3) . 1_565 ?
O3 Ca1A H31 23.1(5) 1_565 1_565 ?
O2 Ca1A H31 130(3) 6_565 1_565 ?
Co1 Ca1A H31 114(3) . 1_565 ?
Ca1A Ca1A H31 110(3) 5 1_565 ?
Ca1B Ca1A H31 104(4) 5 1_565 ?
Ca1B Ca1A H31 36(3) 6_675 1_565 ?
H12 Ca1A H31 70(4) . 1_565 ?
H22 Ca1A H31 132(2) 6_565 1_565 ?
Ca1B Ca1A H32 79(3) . 6_565 ?
O4 Ca1A H32 64(3) 3_564 6_565 ?
O2 Ca1A H32 135(4) 3_564 6_565 ?
O12 Ca1A H32 143(4) . 6_565 ?
O13 Ca1A H32 74(4) 6_565 6_565 ?
O1 Ca1A H32 86(3) . 6_565 ?
O3 Ca1A H32 19(3) 1_565 6_565 ?
O2 Ca1A H32 99(3) 6_565 6_565 ?
Co1 Ca1A H32 102(4) . 6_565 ?
Ca1A Ca1A H32 102(3) 5 6_565 ?
Ca1B Ca1A H32 88(3) 5 6_565 ?
Ca1B Ca1A H32 50(2) 6_675 6_565 ?
H12 Ca1A H32 88(3) . 6_565 ?
H22 Ca1A H32 97(3) 6_565 6_565 ?
H31 Ca1A H32 35(4) 1_565 6_565 ?
Ca1B Ca1A H41 79(4) . 6_565 ?
O4 Ca1A H41 26.2(4) 3_564 6_565 ?
O2 Ca1A H41 99.9(18) 3_564 6_565 ?
O12 Ca1A H41 166(4) . 6_565 ?
O13 Ca1A H41 98(3) 6_565 6_565 ?
O1 Ca1A H41 120.7(12) . 6_565 ?
O3 Ca1A H41 50.1(9) 1_565 6_565 ?
O2 Ca1A H41 84(3) 6_565 6_565 ?
Co1 Ca1A H41 137(3) . 6_565 ?
Ca1A Ca1A H41 67.1(10) 5 6_565 ?
Ca1B Ca1A H41 56(2) 5 6_565 ?
Ca1B Ca1A H41 79.7(16) 6_675 6_565 ?
H12 Ca1A H41 117(3) . 6_565 ?
H22 Ca1A H41 94(4) 6_565 6_565 ?
H31 Ca1A H41 48(4) 1_565 6_565 ?
H32 Ca1A H41 38(3) 6_565 6_565 ?
Ca1B Ca1A H42 60.5(14) . 3_564 ?
O4 Ca1A H42 26.1(4) 3_564 3_564 ?
O2 Ca1A H42 66(4) 3_564 3_564 ?
O12 Ca1A H42 148(4) . 3_564 ?
O13 Ca1A H42 134(2) 6_565 3_564 ?
O1 Ca1A H42 129(3) . 3_564 ?
O3 Ca1A H42 73(4) 1_565 3_564 ?
O2 Ca1A H42 94.4(18) 6_565 3_564 ?
Co1 Ca1A H42 171(4) . 3_564 ?
Ca1A Ca1A H42 56(3) 5 3_564 ?
Ca1B Ca1A H42 57(2) 5 3_564 ?
Ca1B Ca1A H42 92(4) 6_675 3_564 ?
H12 Ca1A H42 117(3) . 3_564 ?
H22 Ca1A H42 111.9(15) 6_565 3_564 ?
H31 Ca1A H42 57(5) 1_565 3_564 ?
H32 Ca1A H42 69(6) 6_565 3_564 ?
H41 Ca1A H42 36(3) 6_565 3_564 ?
Ca1A Ca1B O3 85.6(3) . 1_565 ?
Ca1A Ca1B O1 78.2(3) . . ?
O3 Ca1B O1 76.40(16) 1_565 . ?
Ca1A Ca1B O23 115.8(4) . 2_665 ?
O3 Ca1B O23 145.7(3) 1_565 2_665 ?
O1 Ca1B O23 82.05(17) . 2_665 ?
Ca1A Ca1B O24 136.1(3) . 4_565 ?
O3 Ca1B O24 110.99(19) 1_565 4_565 ?
O1 Ca1B O24 144.0(2) . 4_565 ?
O23 Ca1B O24 73.00(14) 2_665 4_565 ?
Ca1A Ca1B O2 71.6(3) . 3_564 ?
O3 Ca1B O2 145.5(3) 1_565 3_564 ?
O1 Ca1B O2 121.5(2) . 3_564 ?
O23 Ca1B O2 68.79(15) 2_665 3_564 ?
O24 Ca1B O2 72.97(14) 4_565 3_564 ?
Ca1A Ca1B O4 64.0(3) . 3_564 ?
O3 Ca1B O4 75.9(2) 1_565 3_564 ?
O1 Ca1B O4 134.2(2) . 3_564 ?
O23 Ca1B O4 136.63(18) 2_665 3_564 ?
O24 Ca1B O4 80.47(15) 4_565 3_564 ?
O2 Ca1B O4 70.97(18) 3_564 3_564 ?
Ca1A Ca1B O1 154.0(3) . 6_675 ?
O3 Ca1B O1 70.56(17) 1_565 6_675 ?
O1 Ca1B O1 86.16(17) . 6_675 ?
O23 Ca1B O1 81.74(17) 2_665 6_675 ?
O24 Ca1B O1 65.22(15) 4_565 6_675 ?
O2 Ca1B O1 134.3(2) 3_564 6_675 ?
O4 Ca1B O1 117.3(2) 3_564 6_675 ?
Ca1A Ca1B Co1 116.5(3) . 3_564 ?
O3 Ca1B Co1 152.09(18) 1_565 3_564 ?
O1 Ca1B Co1 122.71(18) . 3_564 ?
O23 Ca1B Co1 40.89(8) 2_665 3_564 ?
O24 Ca1B Co1 41.31(8) 4_565 3_564 ?
O2 Ca1B Co1 45.63(10) 3_564 3_564 ?
O4 Ca1B Co1 97.76(12) 3_564 3_564 ?
O1 Ca1B Co1 89.36(14) 6_675 3_564 ?
Ca1A Ca1B Ca1B 109.9(3) . 6_675 ?
O3 Ca1B Ca1B 41.84(19) 1_565 6_675 ?
O1 Ca1B Ca1B 52.39(12) . 6_675 ?
O23 Ca1B Ca1B 103.92(11) 2_665 6_675 ?
O24 Ca1B Ca1B 108.8(2) 4_565 6_675 ?
O2 Ca1B Ca1B 171.92(15) 3_564 6_675 ?
O4 Ca1B Ca1B 116.99(16) 3_564 6_675 ?
O1 Ca1B Ca1B 44.84(12) 6_675 6_675 ?
Co1 Ca1B Ca1B 130.80(15) 3_564 6_675 ?
Ca1A Ca1B Ca1A 52.6(2) . 5 ?
O3 Ca1B Ca1A 104.0(2) 1_565 5 ?
O1 Ca1B Ca1A 130.16(19) . 5 ?
O23 Ca1B Ca1A 110.29(15) 2_665 5 ?
O24 Ca1B Ca1A 83.58(14) 4_565 5 ?
O2 Ca1B Ca1A 41.53(11) 3_564 5 ?
O4 Ca1B Ca1A 31.61(18) 3_564 5 ?
O1 Ca1B Ca1A 142.08(18) 6_675 5 ?
Co1 Ca1B Ca1A 79.71(9) 3_564 5 ?
Ca1B Ca1B Ca1A 145.73(9) 6_675 5 ?
Ca1A Ca1B Ca1A 116.8(3) . 6_675 ?
O3 Ca1B Ca1A 35.30(16) 1_565 6_675 ?
O1 Ca1B Ca1A 69.75(12) . 6_675 ?
O23 Ca1B Ca1A 111.77(16) 2_665 6_675 ?
O24 Ca1B Ca1A 95.65(16) 4_565 6_675 ?
O2 Ca1B Ca1A 168.12(18) 3_564 6_675 ?
O4 Ca1B Ca1A 104.3(2) 3_564 6_675 ?
O1 Ca1B Ca1A 37.46(10) 6_675 6_675 ?
Co1 Ca1B Ca1A 126.72(15) 3_564 6_675 ?
Ca1B Ca1B Ca1A 17.48(9) 6_675 6_675 ?
Ca1A Ca1B Ca1A 135.66(17) 5 6_675 ?
Ca1A Ca1B H11 94.4(8) . . ?
O3 Ca1B H11 89.8(8) 1_565 . ?
O1 Ca1B H11 20.4(5) . . ?
O23 Ca1B H11 63.5(6) 2_665 . ?
O24 Ca1B H11 124.7(6) 4_565 . ?
O2 Ca1B H11 116.8(9) 3_564 . ?
O4 Ca1B H11 154.5(5) 3_564 . ?
O1 Ca1B H11 76.0(9) 6_675 . ?
Co1 Ca1B H11 104.3(6) 3_564 . ?
Ca1B Ca1B H11 55.5(9) 6_675 . ?
Ca1A Ca1B H11 141.9(9) 5 . ?
Ca1A Ca1B H11 72.3(9) 6_675 . ?
Ca1A Ca1B H12 73.2(16) . . ?
O3 Ca1B H12 81.0(17) 1_565 . ?
O1 Ca1B H12 6.9(18) . . ?
O23 Ca1B H12 80.4(15) 2_665 . ?
O24 Ca1B H12 147.2(15) 4_565 . ?
O2 Ca1B H12 114.9(18) 3_564 . ?
O4 Ca1B H12 132.3(15) 3_564 . ?
O1 Ca1B H12 92.5(17) 6_675 . ?
Co1 Ca1B H12 120.2(16) 3_564 . ?
Ca1B Ca1B H12 59.2(18) 6_675 . ?
Ca1A Ca1B H12 124.4(17) 5 . ?
Ca1A Ca1B H12 76.5(18) 6_675 . ?
H11 Ca1B H12 22.4(17) . . ?
Ca1A Ca1B H31 107(3) . 1_565 ?
O3 Ca1B H31 24.6(14) 1_565 1_565 ?
O1 Ca1B H31 93(4) . 1_565 ?
O23 Ca1B H31 135(4) 2_665 1_565 ?
O24 Ca1B H31 86.8(17) 4_565 1_565 ?
O2 Ca1B H31 143(5) 3_564 1_565 ?
O4 Ca1B H31 75(5) 3_564 1_565 ?
O1 Ca1B H31 53(4) 6_675 1_565 ?
Co1 Ca1B H31 127.5(14) 3_564 1_565 ?
Ca1B Ca1B H31 45(5) 6_675 1_565 ?
Ca1A Ca1B H31 107(5) 5 1_565 ?
Ca1A Ca1B H31 29(5) 6_675 1_565 ?
H11 Ca1B H31 100(5) . 1_565 ?
H12 Ca1B H31 99(4) . 1_565 ?
Ca1A Ca1B H32 62.4(17) . 6_565 ?
O3 Ca1B H32 26.0(5) 1_565 6_565 ?
O1 Ca1B H32 84(3) . 6_565 ?
O23 Ca1B H32 166(3) 2_665 6_565 ?
O24 Ca1B H32 118(3) 4_565 6_565 ?
O2 Ca1B H32 120.7(9) 3_564 6_565 ?
O4 Ca1B H32 56(2) 3_564 6_565 ?
O1 Ca1B H32 95.7(10) 6_675 6_565 ?
Co1 Ca1B H32 153(3) 3_564 6_565 ?
Ca1B Ca1B H32 65.8(11) 6_675 6_565 ?
Ca1A Ca1B H32 80.1(13) 5 6_565 ?
Ca1A Ca1B H32 61.3(5) 6_675 6_565 ?
H11 Ca1B H32 103(3) . 6_565 ?
H12 Ca1B H32 86(4) . 6_565 ?
H31 Ca1B H32 44(2) 1_565 6_565 ?
Ca1A Ca1B H41 66(4) . 6_565 ?
O3 Ca1B H41 52.8(8) 1_565 6_565 ?
O1 Ca1B H41 118(2) . 6_565 ?
O23 Ca1B H41 159.1(14) 2_665 6_565 ?
O24 Ca1B H41 91(3) 4_565 6_565 ?
O2 Ca1B H41 93.7(11) 3_564 6_565 ?
O4 Ca1B H41 23.2(7) 3_564 6_565 ?
O1 Ca1B H41 105(3) 6_675 6_565 ?
Co1 Ca1B H41 118.5(19) 3_564 6_565 ?
Ca1B Ca1B H41 94.2(10) 6_675 6_565 ?
Ca1A Ca1B H41 52.8(15) 5 6_565 ?
Ca1A Ca1B H41 83.0(17) 6_675 6_565 ?
H11 Ca1B H41 137(2) . 6_565 ?
H12 Ca1B H41 118(3) . 6_565 ?
H31 Ca1B H41 55(5) 1_565 6_565 ?
H32 Ca1B H41 35(3) 6_565 6_565 ?
Ca1A Ca1B H42 82(3) . 3_564 ?
O3 Ca1B H42 84(4) 1_565 3_564 ?
O1 Ca1B H42 153(3) . 3_564 ?
O23 Ca1B H42 124(4) 2_665 3_564 ?
O24 Ca1B H42 61(2) 4_565 3_564 ?
O2 Ca1B H42 68(5) 3_564 3_564 ?
O4 Ca1B H42 19(2) 3_564 3_564 ?
O1 Ca1B H42 105(4) 6_675 3_564 ?
Co1 Ca1B H42 83(4) 3_564 3_564 ?
Ca1B Ca1B H42 120(5) 6_675 3_564 ?
Ca1A Ca1B H42 38(4) 5 3_564 ?
Ca1A Ca1B H42 104(5) 6_675 3_564 ?
H11 Ca1B H42 173(4) . 3_564 ?
H12 Ca1B H42 152(3) . 3_564 ?
H31 Ca1B H42 75(7) 1_565 3_564 ?
H32 Ca1B H42 70(5) 6_565 3_564 ?
H41 Ca1B H42 36(3) 6_565 3_564 ?
O13 P1 O12 115.28(17) . . ?
O13 P1 O14 105.91(17) . . ?
O12 P1 O14 111.31(17) . . ?
O13 P1 O11 111.63(15) . . ?
O12 P1 O11 105.49(15) . . ?
O14 P1 O11 107.02(14) . . ?
O24 P2 O23 115.27(17) . . ?
O24 P2 O22 106.24(17) . 4 ?
O23 P2 O22 111.02(16) . 4 ?
O24 P2 O21 111.57(15) . . ?
O23 P2 O21 105.90(15) . . ?
O22 P2 O21 106.58(14) 4 . ?
Co1 O1 Ca1B 112.64(17) . . ?
Co1 O1 Ca1A 82.90(15) . . ?
Ca1B O1 Ca1A 30.30(13) . . ?
Co1 O1 Ca1B 137.34(16) . 6_675 ?
Ca1B O1 Ca1B 82.77(17) . 6_675 ?
Ca1A O1 Ca1B 101.07(16) . 6_675 ?
Co1 O1 H11 120(3) . . ?
Ca1B O1 H11 102(2) . . ?
Ca1A O1 H11 125(2) . . ?
Ca1B O1 H11 93(3) 6_675 . ?
Co1 O1 H12 104(3) . . ?
Ca1B O1 H12 10(3) . . ?
Ca1A O1 H12 24(2) . . ?
Ca1B O1 H12 92(3) 6_675 . ?
H11 O1 H12 103.4(17) . . ?
Co1 O2 Ca1A 112.77(17) . 2_665 ?
Co1 O2 Ca1B 82.93(15) . 2_665 ?
Ca1A O2 Ca1B 30.36(13) 2_665 2_665 ?
Co1 O2 Ca1A 137.08(16) . 6_665 ?
Ca1A O2 Ca1A 82.66(16) 2_665 6_665 ?
Ca1B O2 Ca1A 101.00(16) 2_665 6_665 ?
Co1 O2 H21 112(3) . . ?
Ca1A O2 H21 86(2) 2_665 . ?
Ca1B O2 H21 103(2) 2_665 . ?
Ca1A O2 H21 109(2) 6_665 . ?
Co1 O2 H22 108(3) . . ?
Ca1A O2 H22 129(3) 2_665 . ?
Ca1B O2 H22 143(3) 2_665 . ?
Ca1A O2 H22 47(3) 6_665 . ?
H21 O2 H22 105.2(18) . . ?
B1 O11 P1 129.7(2) . . ?
P1 O12 Co1 128.26(17) . . ?
P1 O12 Ca1A 143.37(17) . . ?
Co1 O12 Ca1A 88.34(13) . . ?
P1 O13 Co1 138.84(17) . 6_665 ?
P1 O13 Ca1A 133.99(19) . 6_665 ?
Co1 O13 Ca1A 86.69(14) 6_665 6_665 ?
B1 O14 P1 130.0(3) 5 . ?
B1 O21 P2 130.2(2) . . ?
B1 O22 P2 130.3(3) . 4 ?
P2 O23 Co1 128.49(17) . 2_664 ?
P2 O23 Ca1B 143.10(18) . 3_564 ?
Co1 O23 Ca1B 88.40(13) 2_664 3_564 ?
P2 O24 Co1 138.94(17) . 5 ?
P2 O24 Ca1B 133.99(19) . 4_455 ?
Co1 O24 Ca1B 86.58(14) 5 4_455 ?
O22 B1 O14 103.7(3) . 5 ?
O22 B1 O21 113.7(4) . . ?
O14 B1 O21 111.8(3) 5 . ?
O22 B1 O11 112.5(3) . . ?
O14 B1 O11 113.6(4) 5 . ?
O21 B1 O11 101.9(3) . . ?
Ca1B O3 Ca1B 96.3(4) 1_545 6_665 ?
Ca1B O3 Ca1A 30.41(13) 1_545 1_545 ?
Ca1B O3 Ca1A 113.3(3) 6_665 1_545 ?
Ca1B O3 Ca1A 113.3(3) 1_545 6_665 ?
Ca1B O3 Ca1A 30.41(13) 6_665 6_665 ?
Ca1A O3 Ca1A 139.1(4) 1_545 6_665 ?
Ca1B O3 H31 47(7) 1_545 . ?
Ca1B O3 H31 90(8) 6_665 . ?
Ca1A O3 H31 75(7) 1_545 . ?
Ca1A O3 H31 85(7) 6_665 . ?
Ca1B O3 H32 146(7) 1_545 . ?
Ca1B O3 H32 61(8) 6_665 . ?
Ca1A O3 H32 175(8) 1_545 . ?
Ca1A O3 H32 36(8) 6_665 . ?
H31 O3 H32 104(2) . . ?
Ca1A O4 Ca1A 95.9(4) 2_665 6_665 ?
Ca1A O4 Ca1B 30.41(13) 2_665 2_665 ?
Ca1A O4 Ca1B 112.9(3) 6_665 2_665 ?
Ca1A O4 Ca1B 112.9(3) 2_665 6_665 ?
Ca1A O4 Ca1B 30.41(13) 6_665 6_665 ?
Ca1B O4 Ca1B 138.6(4) 2_665 6_665 ?
Ca1A O4 H41 152(9) 2_665 . ?
Ca1A O4 H41 63(9) 6_665 . ?
Ca1B O4 H41 138(8) 2_665 . ?
Ca1B O4 H41 58(8) 6_665 . ?
Ca1A O4 H42 66(7) 2_665 . ?
Ca1A O4 H42 111(9) 6_665 . ?
Ca1B O4 H42 37(7) 2_665 . ?
Ca1B O4 H42 141(9) 6_665 . ?
H41 O4 H42 103.0(19) . . ?
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
Co1 O23 2.052(3) 3_565 ?
Co1 O12 2.058(3) . ?
Co1 O24 2.073(3) 5 ?
Co1 O13 2.074(3) 6_565 ?
Co1 O1 2.255(3) . ?
Co1 O2 2.258(3) . ?
Co1 Ca1A 3.135(4) . ?
Co1 Ca1B 3.134(4) 2_665 ?
Ca1A Ca1B 1.276(5) . ?
Ca1A O4 2.266(7) 3_564 ?
Ca1A O2 2.395(5) 3_564 ?
Ca1A O12 2.425(5) . ?
Ca1A O13 2.474(5) 6_565 ?
Ca1A O1 2.475(5) . ?
Ca1A O3 2.513(5) 1_565 ?
Ca1A O2 2.691(5) 6_565 ?
Ca1A Ca1A 3.366(7) 5 ?
Ca1A Ca1B 3.984(6) 5 ?
Ca1A Ca1B 3.994(6) 6_675 ?
Ca1A H12 1.61(2) . ?
Ca1A H22 2.14(5) 6_565 ?
Ca1A H31 2.45(11) 1_565 ?
Ca1A H32 1.80(11) 6_565 ?
Ca1A H41 2.02(15) 6_565 ?
Ca1A H42 2.06(12) 3_564 ?
Ca1B O3 2.265(7) 1_565 ?
Ca1B O1 2.399(5) . ?
Ca1B O23 2.426(5) 2_665 ?
Ca1B O24 2.478(5) 4_565 ?
Ca1B O2 2.469(5) 3_564 ?
Ca1B O4 2.513(5) 3_564 ?
Ca1B O1 2.695(5) 6_675 ?
Ca1B Ca1B 3.375(8) 6_675 ?
Ca1B H11 2.78(3) . ?
Ca1B H12 1.424(19) . ?
Ca1B H31 1.75(11) 1_565 ?
Ca1B H32 1.99(14) 6_565 ?
Ca1B H41 2.16(14) 6_565 ?
Ca1B H42 1.82(11) 3_564 ?
P1 O13 1.505(3) . ?
P1 O12 1.507(3) . ?
P1 O14 1.556(3) . ?
P1 O11 1.561(2) . ?
P2 O24 1.504(3) . ?
P2 O23 1.511(3) . ?
P2 O22 1.555(3) 4 ?
P2 O21 1.563(2) . ?
O1 H11 0.991(13) . ?
O1 H12 1.000(13) . ?
O2 H21 0.990(14) . ?
O2 H22 0.980(13) . ?
O11 B1 1.487(5) . ?
O14 B1 1.463(5) 5 ?
O21 B1 1.480(5) . ?
O22 B1 1.451(5) . ?
O3 H31 0.994(14) . ?
O3 H32 0.995(14) . ?
O4 H41 1.000(14) . ?
O4 H42 0.999(14) . ?
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
_geom_hbond_publ_flag
O2 H21 O11 0.990(14) 1.792(19) 2.751(4) 162(3) 2_665 yes
O2 H21 O12 0.990(14) 2.44(3) 3.156(4) 129(3) 2_665 yes
O2 H22 O13 0.980(13) 1.870(18) 2.797(4) 157(3) . yes
O3 H31 O1 0.994(14) 2.16(11) 2.886(7) 129(11) 6_665 yes
O3 H32 O13 0.995(14) 2.63(10) 3.223(3) 119(8) . yes
O3 H32 O4 0.995(14) 2.18(9) 2.945(2) 132(9) . yes
O4 H41 O3 1.000(14) 1.97(4) 2.945(2) 164(12) . yes
O4 H42 O22 0.999(14) 2.55(12) 2.992(6) 106(8) 2 yes
O4 H42 O24 0.999(14) 2.26(4) 3.223(3) 162(11) 5 yes
