# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VW68_C222
_database_code_depnum_ccdc_archive 'CCDC 2533070'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ca0.50 H6 Mn O11 P2'
_chemical_formula_weight         329.78

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'

_cell_length_a                   9.5680(3)
_cell_length_b                   9.5680(3)
_cell_length_c                   15.8100(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1253.44(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    71696
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      29.998

_exptl_crystal_description       block
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   0.6884
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7463
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71577
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2440
_reflns_number_gt                2218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.5247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2440
_refine_ls_number_parameters     174
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.09695(6) 0.54844(7) 0.41664(3) 0.01840(13) Uani 1 1 d . . . . .
Ca1A Ca 0.1057(4) 0.7483(4) 0.25695(16) 0.0226(4) Uani 0.2531(19) 1 d . . P . .
Ca1B Ca 0.2514(4) 0.8942(4) 0.24331(16) 0.0226(4) Uani 0.2469(19) 1 d . . P . .
P1 P 0.16600(10) 0.38530(10) 0.25193(4) 0.01131(18) Uani 1 1 d . . . . .
P2 P 0.21936(11) 0.38528(10) -0.08518(4) 0.01123(18) Uani 1 1 d . . . . .
O1 O 0.2964(3) 0.8118(4) 0.38021(16) 0.0247(6) Uani 1 1 d D . . . .
H11 H 0.408(2) 0.834(6) 0.376(2) 0.030 Uiso 1 1 d D U . . .
H12 H 0.264(4) 0.818(6) 0.3221(12) 0.030 Uiso 1 1 d D U . . .
O2 O 0.2970(3) 0.4845(3) 0.45313(16) 0.0250(6) Uani 1 1 d D . . . .
H21 H 0.396(3) 0.584(3) 0.470(2) 0.030 Uiso 1 1 d D U . . .
H22 H 0.325(5) 0.459(5) 0.3972(15) 0.030 Uiso 1 1 d D U . . .
O11 O 0.1822(3) 0.4152(3) 0.15436(12) 0.0143(5) Uani 1 1 d . . . . .
O12 O 0.1373(3) 0.5140(3) 0.28823(14) 0.0204(5) Uani 1 1 d . . . . .
O13 O 0.3095(3) 0.3813(3) 0.28759(14) 0.0186(5) Uani 1 1 d . . . . .
O14 O 0.0191(3) 0.2140(3) 0.26673(13) 0.0133(4) Uani 1 1 d . . . . .
O21 O 0.2328(3) 0.4152(3) 0.01235(12) 0.0142(5) Uani 1 1 d . . . . .
O22 O 0.2141(3) 0.1950(3) 0.09955(13) 0.0132(4) Uani 1 1 d . . . . .
O23 O 0.3769(3) 0.5137(3) -0.12153(14) 0.0210(5) Uani 1 1 d . . . . .
O24 O 0.0716(3) 0.3811(3) -0.12085(14) 0.0185(5) Uani 1 1 d . . . . .
B1 B 0.1515(5) 0.3036(4) 0.08317(18) 0.0113(6) Uani 1 1 d . . . . .
O3 O 0.1450(8) 0.000000 0.333333 0.076(2) Uani 1 2 d DS T P . .
H31 H 0.234(11) 0.048(13) 0.292(7) 0.091 Uiso 0.5 1 d D U P . .
H32 H 0.151(16) 0.095(9) 0.362(8) 0.091 Uiso 0.5 1 d D U P . .
O4 O 0.1448(8) 0.1448(8) 0.500000 0.077(2) Uani 1 2 d DS T P . .
H41 H 0.126(17) 0.095(17) 0.443(4) 0.092 Uiso 0.5 1 d D U P . .
H42 H 0.072(14) 0.191(16) 0.500(9) 0.092 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1 O24 2.119(3) 5 ?
Mn1 O13 2.121(3) 6_565 ?
Mn1 O12 2.123(2) . ?
Mn1 O23 2.124(2) 3_565 ?
Mn1 O1 2.348(3) . ?
Mn1 O2 2.354(3) . ?
Mn1 Ca1A 3.143(3) . ?
Mn1 Ca1B 3.148(3) 2_665 ?
Ca1A Ca1B 1.412(4) . ?
Ca1A O4 2.267(6) 3_564 ?
Ca1A O2 2.417(4) 3_564 ?
Ca1A O12 2.459(4) . ?
Ca1A O13 2.459(4) 6_565 ?
Ca1A O1 2.528(4) . ?
Ca1A O3 2.548(4) 1_565 ?
Ca1A O2 2.656(4) 6_565 ?
Ca1A Ca1A 3.349(5) 5 ?
Ca1A Ca1B 4.022(4) 6_675 ?
Ca1A Ca1B 4.026(4) 5 ?
Ca1A H12 1.67(2) . ?
Ca1A H22 2.16(5) 6_565 ?
Ca1A H31 2.55(11) 1_565 ?
Ca1A H32 1.94(12) 6_565 ?
Ca1A H41 2.02(15) 6_565 ?
Ca1A H42 2.19(13) 3_564 ?
Ca1B O3 2.262(6) 1_565 ?
Ca1B O1 2.415(4) . ?
Ca1B O23 2.461(4) 2_665 ?
Ca1B O24 2.462(4) 4_565 ?
Ca1B O2 2.533(4) 3_564 ?
Ca1B O4 2.548(4) 3_564 ?
Ca1B O1 2.661(4) 6_675 ?
Ca1B Ca1B 3.343(6) 6_675 ?
Ca1B H12 1.48(2) . ?
Ca1B H31 1.74(11) 1_565 ?
Ca1B H32 2.15(15) 6_565 ?
Ca1B H41 2.18(14) 6_565 ?
Ca1B H42 1.89(11) 3_564 ?
P1 O13 1.502(3) . ?
P1 O12 1.503(3) . ?
P1 O14 1.553(2) . ?
P1 O11 1.562(2) . ?
P2 O23 1.503(3) . ?
P2 O24 1.504(3) . ?
P2 O22 1.551(2) 4 ?
P2 O21 1.562(2) . ?
O1 H11 0.984(13) . ?
O1 H12 0.982(13) . ?
O2 H21 0.987(13) . ?
O2 H22 0.990(13) . ?
O11 B1 1.477(4) . ?
O14 B1 1.454(4) 5 ?
O21 B1 1.473(4) . ?
O22 B1 1.459(4) . ?
O3 H31 0.990(14) . ?
O3 H32 0.992(14) . ?
O4 H41 1.001(14) . ?
O4 H42 0.998(14) . ?

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
O24 Mn1 O13 97.52(10) 5 6_565 ?
O24 Mn1 O12 101.52(10) 5 . ?
O13 Mn1 O12 90.46(10) 6_565 . ?
O24 Mn1 O23 90.38(10) 5 3_565 ?
O13 Mn1 O23 101.43(10) 6_565 3_565 ?
O12 Mn1 O23 162.00(10) . 3_565 ?
O24 Mn1 O1 176.28(10) 5 . ?
O13 Mn1 O1 86.00(11) 6_565 . ?
O12 Mn1 O1 79.57(9) . . ?
O23 Mn1 O1 87.76(10) 3_565 . ?
O24 Mn1 O2 85.99(10) 5 . ?
O13 Mn1 O2 176.29(10) 6_565 . ?
O12 Mn1 O2 87.67(10) . . ?
O23 Mn1 O2 79.66(9) 3_565 . ?
O1 Mn1 O2 90.51(9) . . ?
O24 Mn1 Ca1A 130.97(9) 5 . ?
O13 Mn1 Ca1A 51.32(9) 6_565 . ?
O12 Mn1 Ca1A 51.31(9) . . ?
O23 Mn1 Ca1A 128.17(10) 3_565 . ?
O1 Mn1 Ca1A 52.41(9) . . ?
O2 Mn1 Ca1A 125.27(9) . . ?
O24 Mn1 Ca1B 51.31(9) 5 2_665 ?
O13 Mn1 Ca1B 130.93(9) 6_565 2_665 ?
O12 Mn1 Ca1B 128.19(10) . 2_665 ?
O23 Mn1 Ca1B 51.27(9) 3_565 2_665 ?
O1 Mn1 Ca1B 125.27(9) . 2_665 ?
O2 Mn1 Ca1B 52.44(9) . 2_665 ?
Ca1A Mn1 Ca1B 177.36(8) . 2_665 ?
Ca1B Ca1A O4 84.3(2) . 3_564 ?
Ca1B Ca1A O2 77.99(18) . 3_564 ?
O4 Ca1A O2 76.91(14) 3_564 3_564 ?
Ca1B Ca1A O12 114.9(3) . . ?
O4 Ca1A O12 145.5(2) 3_564 . ?
O2 Ca1A O12 79.52(13) 3_564 . ?
Ca1B Ca1A O13 135.3(2) . 6_565 ?
O4 Ca1A O13 111.76(15) 3_564 6_565 ?
O2 Ca1A O13 144.89(18) 3_564 6_565 ?
O12 Ca1A O13 75.57(12) . 6_565 ?
Ca1B Ca1A O1 69.07(18) . . ?
O4 Ca1A O1 143.9(2) 3_564 . ?
O2 Ca1A O1 118.35(16) 3_564 . ?
O12 Ca1A O1 70.16(12) . . ?
O13 Ca1A O1 75.48(11) 6_565 . ?
Ca1B Ca1A O3 62.1(2) . 1_565 ?
O4 Ca1A O3 76.16(19) 3_564 1_565 ?
O2 Ca1A O3 133.37(15) 3_564 1_565 ?
O12 Ca1A O3 137.67(14) . 1_565 ?
O13 Ca1A O3 80.97(12) 6_565 1_565 ?
O1 Ca1A O3 70.10(16) . 1_565 ?
Ca1B Ca1A O2 153.7(2) . 6_565 ?
O4 Ca1A O2 72.14(15) 3_564 6_565 ?
O2 Ca1A O2 85.35(14) 3_564 6_565 ?
O12 Ca1A O2 81.20(13) . 6_565 ?
O13 Ca1A O2 66.81(12) 6_565 6_565 ?
O1 Ca1A O2 137.20(15) . 6_565 ?
O3 Ca1A O2 120.7(2) 1_565 6_565 ?
Ca1B Ca1A Mn1 115.9(2) . . ?
O4 Ca1A Mn1 153.91(13) 3_564 . ?
O2 Ca1A Mn1 121.58(14) 3_564 . ?
O12 Ca1A Mn1 42.38(7) . . ?
O13 Ca1A Mn1 42.33(7) 6_565 . ?
O1 Ca1A Mn1 47.41(8) . . ?
O3 Ca1A Mn1 98.09(9) 1_565 . ?
O2 Ca1A Mn1 90.09(10) 6_565 . ?
Ca1B Ca1A Ca1A 108.48(17) . 5 ?
O4 Ca1A Ca1A 42.37(16) 3_564 5 ?
O2 Ca1A Ca1A 51.84(9) 3_564 5 ?
O12 Ca1A Ca1A 103.13(8) . 5 ?
O13 Ca1A Ca1A 110.89(17) 6_565 5 ?
O1 Ca1A Ca1A 169.79(15) . 5 ?
O3 Ca1A Ca1A 118.10(13) 1_565 5 ?
O2 Ca1A Ca1A 45.69(10) 6_565 5 ?
Mn1 Ca1A Ca1A 132.27(11) . 5 ?
Ca1B Ca1A Ca1B 51.97(15) . 6_675 ?
O4 Ca1A Ca1B 103.92(19) 3_564 6_675 ?
O2 Ca1A Ca1B 129.01(14) 3_564 6_675 ?
O12 Ca1A Ca1B 110.48(11) . 6_675 ?
O13 Ca1A Ca1B 83.34(10) 6_565 6_675 ?
O1 Ca1A Ca1B 40.38(9) . 6_675 ?
O3 Ca1A Ca1B 31.08(16) 1_565 6_675 ?
O2 Ca1A Ca1B 144.50(14) 6_565 6_675 ?
Mn1 Ca1A Ca1B 79.31(7) . 6_675 ?
Ca1A Ca1A Ca1B 145.94(7) 5 6_675 ?
Ca1B Ca1A Ca1B 116.3(2) . 5 ?
O4 Ca1A Ca1B 35.54(14) 3_564 5 ?
O2 Ca1A Ca1B 71.18(10) 3_564 5 ?
O12 Ca1A Ca1B 112.29(13) . 5 ?
O13 Ca1A Ca1B 95.90(12) 6_565 5 ?
O1 Ca1A Ca1B 170.38(13) . 5 ?
O3 Ca1A Ca1B 104.69(18) 1_565 5 ?
O2 Ca1A Ca1B 38.03(8) 6_565 5 ?
Mn1 Ca1A Ca1B 127.81(11) . 5 ?
Ca1A Ca1A Ca1B 19.43(7) 5 5 ?
Ca1B Ca1A Ca1B 135.55(13) 6_675 5 ?
Ca1B Ca1A H12 56.6(13) . . ?
O4 Ca1A H12 136.8(16) 3_564 . ?
O2 Ca1A H12 108.3(12) 3_564 . ?
O12 Ca1A H12 74.9(16) . . ?
O13 Ca1A H12 88.6(11) 6_565 . ?
O1 Ca1A H12 13.3(12) . . ?
O3 Ca1A H12 69.8(15) 1_565 . ?
O2 Ca1A H12 149.4(14) 6_565 . ?
Mn1 Ca1A H12 59.3(13) . . ?
Ca1A Ca1A H12 159.5(11) 5 . ?
Ca1B Ca1A H12 38.7(15) 6_675 . ?
Ca1B Ca1A H12 172.3(15) 5 . ?
Ca1B Ca1A H22 172.0(9) . 6_565 ?
O4 Ca1A H22 87.9(8) 3_564 6_565 ?
O2 Ca1A H22 102.0(7) 3_564 6_565 ?
O12 Ca1A H22 72.7(10) . 6_565 ?
O13 Ca1A H22 47.0(6) 6_565 6_565 ?
O1 Ca1A H22 117.2(6) . 6_565 ?
O3 Ca1A H22 114.3(10) 1_565 6_565 ?
O2 Ca1A H22 20.6(5) 6_565 6_565 ?
Mn1 Ca1A H22 71.1(7) . 6_565 ?
Ca1A Ca1A H22 66.3(6) 5 6_565 ?
Ca1B Ca1A H22 128.9(7) 6_675 6_565 ?
Ca1B Ca1A H22 56.8(6) 5 6_565 ?
H12 Ca1A H22 130.0(14) . 6_565 ?
Ca1B Ca1A H31 40.5(11) . 1_565 ?
O4 Ca1A H31 73(3) 3_564 1_565 ?
O2 Ca1A H31 112.1(11) 3_564 1_565 ?
O12 Ca1A H31 141(3) . 1_565 ?
O13 Ca1A H31 102.8(9) 6_565 1_565 ?
O1 Ca1A H31 71(3) . 1_565 ?
O3 Ca1A H31 22.4(6) 1_565 1_565 ?
O2 Ca1A H31 135(3) 6_565 1_565 ?
Mn1 Ca1A H31 111(3) . 1_565 ?
Ca1A Ca1A H31 114(3) 5 1_565 ?
Ca1B Ca1A H31 33(3) 6_675 1_565 ?
Ca1B Ca1A H31 107(3) 5 1_565 ?
H12 Ca1A H31 66(4) . 1_565 ?
H22 Ca1A H31 134.8(19) 6_565 1_565 ?
Ca1B Ca1A H32 78(3) . 6_565 ?
O4 Ca1A H32 64(3) 3_564 6_565 ?
O2 Ca1A H32 135(4) 3_564 6_565 ?
O12 Ca1A H32 145(4) . 6_565 ?
O13 Ca1A H32 73(4) 6_565 6_565 ?
O1 Ca1A H32 87(2) . 6_565 ?
O3 Ca1A H32 20.3(19) 1_565 6_565 ?
O2 Ca1A H32 101(2) 6_565 6_565 ?
Mn1 Ca1A H32 103(4) . 6_565 ?
Ca1A Ca1A H32 103(2) 5 6_565 ?
Ca1B Ca1A H32 50.4(18) 6_675 6_565 ?
Ca1B Ca1A H32 87(2) 5 6_565 ?
H12 Ca1A H32 89(2) . 6_565 ?
H22 Ca1A H32 97(3) 6_565 6_565 ?
H31 Ca1A H32 38(3) 1_565 6_565 ?
Ca1B Ca1A H41 76(4) . 6_565 ?
O4 Ca1A H41 26.2(4) 3_564 6_565 ?
O2 Ca1A H41 100(2) 3_564 6_565 ?
O12 Ca1A H41 168(3) . 6_565 ?
O13 Ca1A H41 100(4) 6_565 6_565 ?
O1 Ca1A H41 119.9(14) . 6_565 ?
O3 Ca1A H41 50.3(8) 1_565 6_565 ?
O2 Ca1A H41 87(3) 6_565 6_565 ?
Mn1 Ca1A H41 138(3) . 6_565 ?
Ca1A Ca1A H41 67.8(9) 5 6_565 ?
Ca1B Ca1A H41 79.6(16) 6_675 6_565 ?
Ca1B Ca1A H41 57(2) 5 6_565 ?
H12 Ca1A H41 117(3) . 6_565 ?
H22 Ca1A H41 96(4) 6_565 6_565 ?
H31 Ca1A H41 51(4) 1_565 6_565 ?
H32 Ca1A H41 38(3) 6_565 6_565 ?
Ca1B Ca1A H42 58.7(9) . 3_564 ?
O4 Ca1A H42 25.8(6) 3_564 3_564 ?
O2 Ca1A H42 70(4) 3_564 3_564 ?
O12 Ca1A H42 150(4) . 3_564 ?
O13 Ca1A H42 132(3) 6_565 3_564 ?
O1 Ca1A H42 124(2) . 3_564 ?
O3 Ca1A H42 69(4) 1_565 3_564 ?
O2 Ca1A H42 96.6(15) 6_565 3_564 ?
Mn1 Ca1A H42 167(4) . 3_564 ?
Ca1A Ca1A H42 58(3) 5 3_564 ?
Ca1B Ca1A H42 89(3) 6_675 3_564 ?
Ca1B Ca1A H42 58.7(16) 5 3_564 ?
H12 Ca1A H42 114(2) . 3_564 ?
H22 Ca1A H42 113.6(11) 6_565 3_564 ?
H31 Ca1A H42 57(5) 1_565 3_564 ?
H32 Ca1A H42 65(6) 6_565 3_564 ?
H41 Ca1A H42 32(3) 6_565 3_564 ?
Ca1A Ca1B O3 84.5(2) . 1_565 ?
Ca1A Ca1B O1 77.84(18) . . ?
O3 Ca1B O1 77.04(14) 1_565 . ?
Ca1A Ca1B O23 114.9(3) . 2_665 ?
O3 Ca1B O23 145.5(2) 1_565 2_665 ?
O1 Ca1B O23 79.59(13) . 2_665 ?
Ca1A Ca1B O24 135.2(2) . 4_565 ?
O3 Ca1B O24 111.79(15) 1_565 4_565 ?
O1 Ca1B O24 144.99(18) . 4_565 ?
O23 Ca1B O24 75.39(12) 2_665 4_565 ?
Ca1A Ca1B O2 68.97(17) . 3_564 ?
O3 Ca1B O2 143.9(2) 1_565 3_564 ?
O1 Ca1B O2 118.23(16) . 3_564 ?
O23 Ca1B O2 70.23(12) 2_665 3_564 ?
O24 Ca1B O2 75.40(11) 4_565 3_564 ?
Ca1A Ca1B O4 62.3(2) . 3_564 ?
O3 Ca1B O4 76.24(19) 1_565 3_564 ?
O1 Ca1B O4 133.44(16) . 3_564 ?
O23 Ca1B O4 137.56(14) 2_665 3_564 ?
O24 Ca1B O4 80.84(12) 4_565 3_564 ?
O2 Ca1B O4 70.02(16) 3_564 3_564 ?
Ca1A Ca1B O1 153.9(2) . 6_675 ?
O3 Ca1B O1 72.11(15) 1_565 6_675 ?
O1 Ca1B O1 85.60(14) . 6_675 ?
O23 Ca1B O1 81.12(14) 2_665 6_675 ?
O24 Ca1B O1 66.78(12) 4_565 6_675 ?
O2 Ca1B O1 137.15(15) 3_564 6_675 ?
O4 Ca1B O1 120.5(2) 3_564 6_675 ?
Ca1A Ca1B Mn1 115.8(2) . 3_564 ?
O3 Ca1B Mn1 153.82(14) 1_565 3_564 ?
O1 Ca1B Mn1 121.57(15) . 3_564 ?
O23 Ca1B Mn1 42.32(7) 2_665 3_564 ?
O24 Ca1B Mn1 42.22(7) 4_565 3_564 ?
O2 Ca1B Mn1 47.44(8) 3_564 3_564 ?
O4 Ca1B Mn1 97.96(9) 3_564 3_564 ?
O1 Ca1B Mn1 90.02(11) 6_675 3_564 ?
Ca1A Ca1B Ca1B 108.60(18) . 6_675 ?
O3 Ca1B Ca1B 42.35(16) 1_565 6_675 ?
O1 Ca1B Ca1B 52.06(9) . 6_675 ?
O23 Ca1B Ca1B 103.13(9) 2_665 6_675 ?
O24 Ca1B Ca1B 110.90(17) 4_565 6_675 ?
O2 Ca1B Ca1B 169.88(15) 3_564 6_675 ?
O4 Ca1B Ca1B 118.14(13) 3_564 6_675 ?
O1 Ca1B Ca1B 45.71(10) 6_675 6_675 ?
Mn1 Ca1B Ca1B 132.23(11) 3_564 6_675 ?
Ca1A Ca1B Ca1A 116.4(2) . 6_675 ?
O3 Ca1B Ca1A 35.56(14) 1_565 6_675 ?
O1 Ca1B Ca1A 71.41(10) . 6_675 ?
O23 Ca1B Ca1A 112.20(13) 2_665 6_675 ?
O24 Ca1B Ca1A 95.89(12) 4_565 6_675 ?
O2 Ca1B Ca1A 170.27(13) 3_564 6_675 ?
O4 Ca1B Ca1A 104.71(18) 3_564 6_675 ?
O1 Ca1B Ca1A 37.99(8) 6_675 6_675 ?
Mn1 Ca1B Ca1A 127.70(11) 3_564 6_675 ?
Ca1B Ca1B Ca1A 19.43(7) 6_675 6_675 ?
Ca1A Ca1B Ca1A 52.09(15) . 5 ?
O3 Ca1B Ca1A 104.06(19) 1_565 5 ?
O1 Ca1B Ca1A 128.97(14) . 5 ?
O23 Ca1B Ca1A 110.39(12) 2_665 5 ?
O24 Ca1B Ca1A 83.18(11) 4_565 5 ?
O2 Ca1B Ca1A 40.24(9) 3_564 5 ?
O4 Ca1B Ca1A 31.13(16) 3_564 5 ?
O1 Ca1B Ca1A 144.35(14) 6_675 5 ?
Mn1 Ca1B Ca1A 79.17(7) 3_564 5 ?
Ca1B Ca1B Ca1A 146.07(7) 6_675 5 ?
Ca1A Ca1B Ca1A 135.64(13) 6_675 5 ?
Ca1A Ca1B H12 70.5(15) . . ?
O3 Ca1B H12 81.7(16) 1_565 . ?
O1 Ca1B H12 8.9(17) . . ?
O23 Ca1B H12 78.9(14) 2_665 . ?
O24 Ca1B H12 150.0(14) 4_565 . ?
O2 Ca1B H12 110.0(17) 3_564 . ?
O4 Ca1B H12 129.1(14) 3_564 . ?
O1 Ca1B H12 94.3(17) 6_675 . ?
Mn1 Ca1B H12 119.5(15) 3_564 . ?
Ca1B Ca1B H12 60.5(17) 6_675 . ?
Ca1A Ca1B H12 79.7(17) 6_675 . ?
Ca1A Ca1B H12 120.7(16) 5 . ?
Ca1A Ca1B H31 108(2) . 1_565 ?
O3 Ca1B H31 24.4(14) 1_565 1_565 ?
O1 Ca1B H31 90(4) . 1_565 ?
O23 Ca1B H31 132(4) 2_665 1_565 ?
O24 Ca1B H31 89(2) 4_565 1_565 ?
O2 Ca1B H31 149(5) 3_564 1_565 ?
O4 Ca1B H31 81(5) 3_564 1_565 ?
O1 Ca1B H31 52(3) 6_675 1_565 ?
Mn1 Ca1B H31 130.2(17) 3_564 1_565 ?
Ca1B Ca1B H31 41(5) 6_675 1_565 ?
Ca1A Ca1B H31 24(5) 6_675 1_565 ?
Ca1A Ca1B H31 112(5) 5 1_565 ?
H12 Ca1B H31 97(4) . 1_565 ?
Ca1A Ca1B H32 61.8(17) . 6_565 ?
O3 Ca1B H32 25.8(6) 1_565 6_565 ?
O1 Ca1B H32 85(3) . 6_565 ?
O23 Ca1B H32 165(3) 2_665 6_565 ?
O24 Ca1B H32 118(3) 4_565 6_565 ?
O2 Ca1B H32 118.6(8) 3_564 6_565 ?
O4 Ca1B H32 56(2) 3_564 6_565 ?
O1 Ca1B H32 97.0(10) 6_675 6_565 ?
Mn1 Ca1B H32 153(3) 3_564 6_565 ?
Ca1B Ca1B H32 66.2(12) 6_675 6_565 ?
Ca1A Ca1B H32 61.4(6) 6_675 6_565 ?
Ca1A Ca1B H32 79.9(13) 5 6_565 ?
H12 Ca1B H32 86(3) . 6_565 ?
H31 Ca1B H32 46(2) 1_565 6_565 ?
Ca1A Ca1B H41 65(4) . 6_565 ?
O3 Ca1B H41 53.5(8) 1_565 6_565 ?
O1 Ca1B H41 118(3) . 6_565 ?
O23 Ca1B H41 160.0(12) 2_665 6_565 ?
O24 Ca1B H41 91(4) 4_565 6_565 ?
O2 Ca1B H41 92.2(12) 3_564 6_565 ?
O4 Ca1B H41 22.8(7) 3_564 6_565 ?
O1 Ca1B H41 108(3) 6_675 6_565 ?
Mn1 Ca1B H41 118(2) 3_564 6_565 ?
Ca1B Ca1B H41 95.5(9) 6_675 6_565 ?
Ca1A Ca1B H41 83.6(17) 6_675 6_565 ?
Ca1A Ca1B H41 52.2(15) 5 6_565 ?
H12 Ca1B H41 117(4) . 6_565 ?
H31 Ca1B H41 61(5) 1_565 6_565 ?
H32 Ca1B H41 35(3) 6_565 6_565 ?
Ca1A Ca1B H42 82(2) . 3_564 ?
O3 Ca1B H42 81(5) 1_565 3_564 ?
O1 Ca1B H42 151(3) . 3_564 ?
O23 Ca1B H42 128(4) 2_665 3_564 ?
O24 Ca1B H42 62(2) 4_565 3_564 ?
O2 Ca1B H42 72(5) 3_564 3_564 ?
O4 Ca1B H42 20(2) 3_564 3_564 ?
O1 Ca1B H42 105(3) 6_675 3_564 ?
Mn1 Ca1B H42 86(4) 3_564 3_564 ?
Ca1B Ca1B H42 118(5) 6_675 3_564 ?
Ca1A Ca1B H42 100(5) 6_675 3_564 ?
Ca1A Ca1B H42 41(4) 5 3_564 ?
H12 Ca1B H42 148(3) . 3_564 ?
H31 Ca1B H42 77(7) 1_565 3_564 ?
H32 Ca1B H42 67(5) 6_565 3_564 ?
H41 Ca1B H42 33(3) 6_565 3_564 ?
O13 P1 O12 114.90(15) . . ?
O13 P1 O14 105.86(14) . . ?
O12 P1 O14 111.53(15) . . ?
O13 P1 O11 111.53(13) . . ?
O12 P1 O11 105.61(13) . . ?
O14 P1 O11 107.25(12) . . ?
O23 P2 O24 115.06(15) . . ?
O23 P2 O22 111.51(15) . 4 ?
O24 P2 O22 105.91(14) . 4 ?
O23 P2 O21 105.71(13) . . ?
O24 P2 O21 111.40(13) . . ?
O22 P2 O21 107.06(12) 4 . ?
Mn1 O1 Ca1B 112.85(14) . . ?
Mn1 O1 Ca1A 80.19(12) . . ?
Ca1B O1 Ca1A 33.09(10) . . ?
Mn1 O1 Ca1B 134.61(13) . 6_675 ?
Ca1B O1 Ca1B 82.23(14) . 6_675 ?
Ca1A O1 Ca1B 101.63(13) . 6_675 ?
Mn1 O1 H11 117(3) . . ?
Ca1B O1 H11 103(2) . . ?
Ca1A O1 H11 125(2) . . ?
Ca1B O1 H11 99(3) 6_675 . ?
Mn1 O1 H12 100(3) . . ?
Ca1B O1 H12 14(3) . . ?
Ca1A O1 H12 23(2) . . ?
Ca1B O1 H12 95(3) 6_675 . ?
H11 O1 H12 105.4(17) . . ?
Mn1 O2 Ca1A 112.72(13) . 2_665 ?
Mn1 O2 Ca1B 80.12(12) . 2_665 ?
Ca1A O2 Ca1B 33.03(10) 2_665 2_665 ?
Mn1 O2 Ca1A 134.48(13) . 6_665 ?
Ca1A O2 Ca1A 82.47(14) 2_665 6_665 ?
Ca1B O2 Ca1A 101.73(13) 2_665 6_665 ?
Mn1 O2 H21 109(3) . . ?
Ca1A O2 H21 95(2) 2_665 . ?
Ca1B O2 H21 111(2) 2_665 . ?
Ca1A O2 H21 112(3) 6_665 . ?
Mn1 O2 H22 102(3) . . ?
Ca1A O2 H22 133(3) 2_665 . ?
Ca1B O2 H22 142(2) 2_665 . ?
Ca1A O2 H22 50(3) 6_665 . ?
H21 O2 H22 103.8(17) . . ?
B1 O11 P1 130.9(2) . . ?
P1 O12 Mn1 127.91(15) . . ?
P1 O12 Ca1A 145.76(14) . . ?
Mn1 O12 Ca1A 86.31(10) . . ?
P1 O13 Mn1 137.84(14) . 6_665 ?
P1 O13 Ca1A 135.30(16) . 6_665 ?
Mn1 O13 Ca1A 86.35(12) 6_665 6_665 ?
B1 O14 P1 129.9(2) 5 . ?
B1 O21 P2 130.7(2) . . ?
B1 O22 P2 130.2(2) . 4 ?
P2 O23 Mn1 127.95(15) . 2_664 ?
P2 O23 Ca1B 145.63(14) . 3_564 ?
Mn1 O23 Ca1B 86.40(10) 2_664 3_564 ?
P2 O24 Mn1 137.82(14) . 5 ?
P2 O24 Ca1B 135.23(16) . 4_455 ?
Mn1 O24 Ca1B 86.47(12) 5 4_455 ?
O14 B1 O22 103.7(2) 5 . ?
O14 B1 O21 112.2(3) 5 . ?
O22 B1 O21 113.3(3) . . ?
O14 B1 O11 113.6(3) 5 . ?
O22 B1 O11 112.1(3) . . ?
O21 B1 O11 102.3(2) . . ?
Ca1B O3 Ca1B 95.3(3) 1_545 6_665 ?
Ca1B O3 Ca1A 33.47(11) 1_545 1_545 ?
Ca1B O3 Ca1A 113.4(3) 6_665 1_545 ?
Ca1B O3 Ca1A 113.4(3) 1_545 6_665 ?
Ca1B O3 Ca1A 33.47(11) 6_665 6_665 ?
Ca1A O3 Ca1A 142.1(3) 1_545 6_665 ?
Ca1B O3 H31 47(7) 1_545 . ?
Ca1B O3 H31 81(8) 6_665 . ?
Ca1A O3 H31 79(7) 1_545 . ?
Ca1A O3 H31 78(7) 6_665 . ?
Ca1B O3 H32 150(7) 1_545 . ?
Ca1B O3 H32 71(9) 6_665 . ?
Ca1A O3 H32 175(8) 1_545 . ?
Ca1A O3 H32 43(8) 6_665 . ?
H31 O3 H32 104(2) . . ?
Ca1A O4 Ca1A 95.3(3) 2_665 6_665 ?
Ca1A O4 Ca1B 33.45(11) 2_665 2_665 ?
Ca1A O4 Ca1B 113.3(3) 6_665 2_665 ?
Ca1A O4 Ca1B 113.3(3) 2_665 6_665 ?
Ca1A O4 Ca1B 33.45(11) 6_665 6_665 ?
Ca1B O4 Ca1B 142.0(3) 2_665 6_665 ?
Ca1A O4 H41 153(9) 2_665 . ?
Ca1A O4 H41 63(9) 6_665 . ?
Ca1B O4 H41 139(8) 2_665 . ?
Ca1B O4 H41 57(8) 6_665 . ?
Ca1A O4 H42 73(7) 2_665 . ?
Ca1A O4 H42 118(9) 6_665 . ?
Ca1B O4 H42 40(7) 2_665 . ?
Ca1B O4 H42 149(9) 6_665 . ?
H41 O4 H42 102.7(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
_geom_hbond_publ_flag
O2 H21 O11 0.987(13) 1.801(15) 2.783(4) 173(3) 2_665 yes
O2 H21 O12 0.987(13) 2.51(3) 3.119(4) 120(3) 2_665 yes
O2 H22 O13 0.990(13) 1.861(16) 2.821(3) 162(3) . yes
O3 H31 O1 0.990(14) 2.08(9) 2.915(7) 140(11) 6_665 yes
O3 H32 O13 0.992(14) 2.66(10) 3.251(3) 119(8) . yes
O3 H32 O4 0.992(14) 2.23(10) 2.978(2) 131(10) . yes
O4 H41 O3 1.001(14) 2.00(4) 2.978(2) 165(12) . yes
O4 H42 O22 0.998(14) 2.48(12) 3.039(6) 115(9) 2 yes
O4 H42 O24 0.998(14) 2.29(5) 3.249(3) 161(12) 5 yes

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MM08_c222
_database_code_depnum_ccdc_archive 'CCDC 2533072'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B1.50 H9 Ca0.75 O16.50 P3 Zn1.50'
_chemical_formula_weight         510.31

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'

_cell_length_a                   9.4653(2)
_cell_length_b                   9.4653(2)
_cell_length_c                   15.5902(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1209.63(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    40347
_cell_measurement_theta_min      2.485
_cell_measurement_theta_max      29.998

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.802
_exptl_crystal_F_000             1014
_exptl_transmission_factor_min   0.6867
_exptl_transmission_factor_max   0.7376
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    3.816
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7376
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40265
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2354
_reflns_number_gt                2332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.6732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2354
_refine_ls_number_parameters     175
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.09034(4) 0.54517(5) 0.41666(3) 0.01534(10) Uani 1 1 d . . . . .
Ca1A Ca 0.1141(5) 0.7557(5) 0.2549(2) 0.0282(4) Uani 0.250(2) 1 d . . P . .
Ca1B Ca 0.2443(5) 0.8857(5) 0.2450(2) 0.0282(4) Uani 0.250(2) 1 d . . P . .
P1 P 0.16744(10) 0.38861(10) 0.25378(5) 0.00976(16) Uani 1 1 d . . . . .
P2 P 0.22109(10) 0.38858(10) -0.08714(5) 0.00982(16) Uani 1 1 d . . . . .
O1 O 0.2897(4) 0.8087(4) 0.3807(2) 0.0284(6) Uani 1 1 d D . . . .
H11 H 0.394(3) 0.827(7) 0.357(3) 0.034 Uiso 1 1 d D U . . .
H12 H 0.318(6) 0.867(7) 0.436(2) 0.034 Uiso 1 1 d D U . . .
O2 O 0.2898(4) 0.4815(4) 0.4523(2) 0.0284(6) Uani 1 1 d D . . . .
H21 H 0.399(3) 0.572(4) 0.468(3) 0.034 Uiso 1 1 d D U . . .
H22 H 0.268(6) 0.392(4) 0.493(3) 0.034 Uiso 1 1 d D U . . .
O11 O 0.1823(3) 0.4205(3) 0.15514(14) 0.0117(4) Uani 1 1 d . . . . .
O12 O 0.1394(4) 0.5182(3) 0.29291(16) 0.0190(5) Uani 1 1 d . . . . .
O13 O 0.3130(3) 0.3824(3) 0.28805(16) 0.0171(5) Uani 1 1 d . . . . .
O14 O 0.0182(3) 0.2159(3) 0.26830(16) 0.0123(4) Uani 1 1 d . . . . .
O21 O 0.2385(3) 0.4205(3) 0.01156(14) 0.0116(4) Uani 1 1 d . . . . .
O22 O 0.2161(3) 0.1980(3) 0.10172(16) 0.0121(4) Uani 1 1 d . . . . .
O23 O 0.3789(3) 0.5183(3) -0.12594(16) 0.0194(5) Uani 1 1 d . . . . .
O24 O 0.0694(3) 0.3826(3) -0.12122(16) 0.0169(5) Uani 1 1 d . . . . .
B1 B 0.1538(5) 0.3082(4) 0.0833(2) 0.0098(5) Uani 1 1 d . . . . .
O3 O 0.144(3) 0.011(2) 0.3665(12) 0.050(3) Uiso 0.25 1 d D . P . .
O3B O 0.1351(18) 0.000000 0.333333 0.050(3) Uiso 0.5 2 d S . P . .
H31 H 0.202(16) 0.128(5) 0.350(7) 0.060 Uiso 0.5 1 d D U P . .
H32 H 0.086(14) 0.008(14) 0.420(5) 0.060 Uiso 0.5 1 d D U P . .
O4 O 0.1358(18) 0.1358(18) 0.500000 0.050(3) Uiso 0.5 2 d DS . P . .
O4B O 0.145(3) 0.137(3) 0.4660(12) 0.050(3) Uiso 0.25 1 d . . P . .
H41 H 0.146(18) 0.072(12) 0.452(6) 0.060 Uiso 0.5 1 d D U P . .
H42 H 0.167(17) 0.243(7) 0.473(7) 0.060 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 O12 2.030(2) . ?
Zn1 O24 2.034(3) 5 ?
Zn1 O23 2.035(2) 3_565 ?
Zn1 O13 2.036(3) 6_565 ?
Zn1 O2 2.318(3) . ?
Zn1 O1 2.322(3) . ?
Zn1 Ca1B 3.150(4) 2_665 ?
Zn1 Ca1A 3.151(4) . ?
Ca1A Ca1B 1.241(5) . ?
Ca1A O4B 1.95(2) 6_565 ?
Ca1A O3 2.24(2) 6_565 ?
Ca1A O4 2.286(12) 3_564 ?
Ca1A O2 2.353(5) 3_564 ?
Ca1A O12 2.450(5) . ?
Ca1A O1 2.454(5) . ?
Ca1A O13 2.484(4) 6_565 ?
Ca1A O3B 2.534(8) 1_565 ?
Ca1A O4B 2.63(2) 3_564 ?
Ca1A O2 2.706(5) 6_565 ?
Ca1A O3 2.87(2) 1_565 ?
Ca1A H22 1.52(4) 3_564 ?
Ca1A H31 1.64(13) 6_565 ?
Ca1A H41 1.96(13) 6_565 ?
Ca1A H42 2.04(12) 3_564 ?
Ca1A H42 2.04(14) 6_565 ?
Ca1B O3 1.96(2) 6_565 ?
Ca1B O4B 2.25(2) 6_565 ?
Ca1B O3B 2.292(13) 1_565 ?
Ca1B O1 2.345(5) . ?
Ca1B O23 2.446(5) 2_665 ?
Ca1B O2 2.458(5) 3_564 ?
Ca1B O24 2.487(4) 4_565 ?
Ca1B O4 2.532(8) 3_564 ?
Ca1B O3 2.65(2) 1_565 ?
Ca1B O1 2.704(5) 6_675 ?
Ca1B O4B 2.86(2) 3_564 ?
Ca1B H11 2.48(5) . ?
Ca1B H12 2.19(6) 6_675 ?
Ca1B H22 1.88(6) 3_564 ?
Ca1B H31 1.91(15) 6_565 ?
Ca1B H41 1.91(13) 6_565 ?
Ca1B H42 2.17(12) 3_564 ?
Ca1B H42 2.76(13) 6_565 ?
P1 O13 1.506(3) . ?
P1 O12 1.507(3) . ?
P1 O14 1.552(2) . ?
P1 O11 1.560(2) . ?
P2 O24 1.505(3) . ?
P2 O23 1.507(3) . ?
P2 O22 1.552(2) 4 ?
P2 O21 1.561(2) . ?
O1 H11 0.987(14) . ?
O1 H12 0.982(13) . ?
O2 H21 0.985(14) . ?
O2 H22 0.989(13) . ?
O11 B1 1.473(4) . ?
O14 B1 1.457(4) 5 ?
O21 B1 1.474(4) . ?
O22 B1 1.460(4) . ?
O3 O3B 0.525(19) . ?
O3 O3 1.05(4) 6 ?
O3 H31 0.997(14) . ?
O3 H32 0.992(14) . ?
O3 H41 1.45(5) . ?
O3B H31 1.08(7) . ?
O3B H32 1.44(4) . ?
O4 O4B 0.535(19) 4_556 ?
O4 O4B 0.535(19) . ?
O4 H41 0.997(14) . ?
O4 H42 0.995(14) . ?
O4B O4B 1.07(4) 4_556 ?
O4B H32 1.28(11) . ?
O4B H41 0.66(6) . ?
O4B H42 0.92(6) . ?

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
O12 Zn1 O24 103.51(10) . 5 ?
O12 Zn1 O23 157.17(11) . 3_565 ?
O24 Zn1 O23 91.17(11) 5 3_565 ?
O12 Zn1 O13 91.19(11) . 6_565 ?
O24 Zn1 O13 99.89(11) 5 6_565 ?
O23 Zn1 O13 103.58(11) 3_565 6_565 ?
O12 Zn1 O2 85.83(11) . . ?
O24 Zn1 O2 84.97(12) 5 . ?
O23 Zn1 O2 78.03(11) 3_565 . ?
O13 Zn1 O2 174.80(12) 6_565 . ?
O12 Zn1 O1 77.96(11) . . ?
O24 Zn1 O1 175.02(12) 5 . ?
O23 Zn1 O1 86.04(11) 3_565 . ?
O13 Zn1 O1 84.79(12) 6_565 . ?
O2 Zn1 O1 90.41(11) . . ?
O12 Zn1 Ca1B 127.21(10) . 2_665 ?
O24 Zn1 Ca1B 52.09(10) 5 2_665 ?
O23 Zn1 Ca1B 50.92(11) 3_565 2_665 ?
O13 Zn1 Ca1B 134.08(10) 6_565 2_665 ?
O2 Zn1 Ca1B 50.69(11) . 2_665 ?
O1 Zn1 Ca1B 123.23(11) . 2_665 ?
O12 Zn1 Ca1A 51.01(11) . . ?
O24 Zn1 Ca1A 133.99(10) 5 . ?
O23 Zn1 Ca1A 127.28(11) 3_565 . ?
O13 Zn1 Ca1A 51.99(10) 6_565 . ?
O2 Zn1 Ca1A 123.09(11) . . ?
O1 Zn1 Ca1A 50.54(11) . . ?
Ca1B Zn1 Ca1A 172.88(10) 2_665 . ?
Ca1B Ca1A O4B 86.8(7) . 6_565 ?
Ca1B Ca1A O3 60.6(6) . 6_565 ?
O4B Ca1A O3 55.3(8) 6_565 6_565 ?
Ca1B Ca1A O4 86.4(4) . 3_564 ?
O4B Ca1A O4 11.3(7) 6_565 3_564 ?
O3 Ca1A O4 64.6(7) 6_565 3_564 ?
Ca1B Ca1A O2 79.8(2) . 3_564 ?
O4B Ca1A O2 89.6(6) 6_565 3_564 ?
O3 Ca1A O2 125.8(5) 6_565 3_564 ?
O4 Ca1A O2 78.5(2) 3_564 3_564 ?
Ca1B Ca1A O12 115.8(4) . . ?
O4B Ca1A O12 153.9(7) 6_565 . ?
O3 Ca1A O12 146.4(5) 6_565 . ?
O4 Ca1A O12 147.4(4) 3_564 . ?
O2 Ca1A O12 82.38(16) 3_564 . ?
Ca1B Ca1A O1 70.2(2) . . ?
O4B Ca1A O1 135.7(7) 6_565 . ?
O3 Ca1A O1 80.4(6) 6_565 . ?
O4 Ca1A O1 144.4(4) 3_564 . ?
O2 Ca1A O1 121.1(2) 3_564 . ?
O12 Ca1A O1 68.15(14) . . ?
Ca1B Ca1A O13 134.8(3) . 6_565 ?
O4B Ca1A O13 101.8(6) 6_565 6_565 ?
O3 Ca1A O13 88.0(5) 6_565 6_565 ?
O4 Ca1A O13 109.90(17) 3_564 6_565 ?
O2 Ca1A O13 143.4(2) 3_564 6_565 ?
O12 Ca1A O13 72.14(13) . 6_565 ?
O1 Ca1A O13 73.24(13) . 6_565 ?
Ca1B Ca1A O3B 64.5(4) . 1_565 ?
O4B Ca1A O3B 63.8(7) 6_565 1_565 ?
O3 Ca1A O3B 10.5(5) 6_565 1_565 ?
O4 Ca1A O3B 73.7(4) 3_564 1_565 ?
O2 Ca1A O3B 135.4(2) 3_564 1_565 ?
O12 Ca1A O3B 136.2(2) . 1_565 ?
O1 Ca1A O3B 72.1(3) . 1_565 ?
O13 Ca1A O3B 79.68(19) 6_565 1_565 ?
Ca1B Ca1A O4B 87.1(6) . 3_564 ?
O4B Ca1A O4B 20.7(8) 6_565 3_564 ?
O3 Ca1A O4B 73.1(7) 6_565 3_564 ?
O4 Ca1A O4B 9.5(6) 3_564 3_564 ?
O2 Ca1A O4B 69.3(5) 3_564 3_564 ?
O12 Ca1A O4B 139.9(5) . 3_564 ?
O1 Ca1A O4B 151.4(6) . 3_564 ?
O13 Ca1A O4B 115.7(5) 6_565 3_564 ?
O3B Ca1A O4B 82.6(6) 1_565 3_564 ?
Ca1B Ca1A O2 156.0(3) . 6_565 ?
O4B Ca1A O2 73.3(7) 6_565 6_565 ?
O3 Ca1A O2 114.8(6) 6_565 6_565 ?
O4 Ca1A O2 71.5(3) 3_564 6_565 ?
O2 Ca1A O2 86.57(16) 3_564 6_565 ?
O12 Ca1A O2 81.38(16) . 6_565 ?
O1 Ca1A O2 133.68(18) . 6_565 ?
O13 Ca1A O2 64.42(13) 6_565 6_565 ?
O3B Ca1A O2 115.6(4) 1_565 6_565 ?
O4B Ca1A O2 69.5(5) 3_564 6_565 ?
Ca1B Ca1A O3 67.0(5) . 1_565 ?
O4B Ca1A O3 71.6(8) 6_565 1_565 ?
O3 Ca1A O3 19.0(9) 6_565 1_565 ?
O4 Ca1A O3 81.8(6) 3_564 1_565 ?
O2 Ca1A O3 142.2(5) 3_564 1_565 ?
O12 Ca1A O3 127.7(4) . 1_565 ?
O1 Ca1A O3 64.6(5) . 1_565 ?
O13 Ca1A O3 73.8(4) 6_565 1_565 ?
O3B Ca1A O3 8.6(5) 1_565 1_565 ?
O4B Ca1A O3 90.8(6) 3_564 1_565 ?
O2 Ca1A O3 117.0(5) 6_565 1_565 ?
Ca1B Ca1A H22 85(2) . 3_564 ?
O4B Ca1A H22 74.7(16) 6_565 3_564 ?
O3 Ca1A H22 118.4(18) 6_565 3_564 ?
O4 Ca1A H22 63.4(15) 3_564 3_564 ?
O2 Ca1A H22 16.2(16) 3_564 3_564 ?
O12 Ca1A H22 93.4(16) . 3_564 ?
O1 Ca1A H22 136.9(18) . 3_564 ?
O13 Ca1A H22 140(2) 6_565 3_564 ?
O3B Ca1A H22 128.8(17) 1_565 3_564 ?
O4B Ca1A H22 54.0(16) 3_564 3_564 ?
O2 Ca1A H22 77(2) 6_565 3_564 ?
O3 Ca1A H22 137.1(18) 1_565 3_564 ?
Ca1B Ca1A H31 82(3) . 6_565 ?
O4B Ca1A H31 63(4) 6_565 6_565 ?
O3 Ca1A H31 24(2) 6_565 6_565 ?
O4 Ca1A H31 74(4) 3_564 6_565 ?
O2 Ca1A H31 148(2) 3_564 6_565 ?
O12 Ca1A H31 129(3) . 6_565 ?
O1 Ca1A H31 76(4) . 6_565 ?
O13 Ca1A H31 64(2) 6_565 6_565 ?
O3B Ca1A H31 17(3) 1_565 6_565 ?
O4B Ca1A H31 84(4) 3_564 6_565 ?
O2 Ca1A H31 101(4) 6_565 6_565 ?
O3 Ca1A H31 17(4) 1_565 6_565 ?
H22 Ca1A H31 137(3) 3_564 6_565 ?
Ca1B Ca1A H41 69(3) . 6_565 ?
O4B Ca1A H41 19.5(18) 6_565 6_565 ?
O3 Ca1A H41 39.8(16) 6_565 6_565 ?
O4 Ca1A H41 25.7(6) 3_564 6_565 ?
O2 Ca1A H41 94(4) 3_564 6_565 ?
O12 Ca1A H41 173.1(7) . 6_565 ?
O1 Ca1A H41 118.7(6) . 6_565 ?
O13 Ca1A H41 108(4) 6_565 6_565 ?
O3B Ca1A H41 49.6(19) 1_565 6_565 ?
O4B Ca1A H41 33.5(13) 3_564 6_565 ?
O2 Ca1A H41 93(2) 6_565 6_565 ?
O3 Ca1A H41 58(2) 1_565 6_565 ?
H22 Ca1A H41 82(3) 3_564 6_565 ?
H31 Ca1A H41 55(5) 6_565 6_565 ?
Ca1B Ca1A H42 79(4) . 3_564 ?
O4B Ca1A H42 36.7(10) 6_565 3_564 ?
O3 Ca1A H42 82(3) 6_565 3_564 ?
O4 Ca1A H42 25.8(4) 3_564 3_564 ?
O2 Ca1A H42 53.1(10) 3_564 3_564 ?
O12 Ca1A H42 131(3) . 3_564 ?
O1 Ca1A H42 149(4) . 3_564 ?
O13 Ca1A H42 132(2) 6_565 3_564 ?
O3B Ca1A H42 93(3) 1_565 3_564 ?
O4B Ca1A H42 17.4(11) 3_564 3_564 ?
O2 Ca1A H42 77(4) 6_565 3_564 ?
O3 Ca1A H42 101(3) 1_565 3_564 ?
H22 Ca1A H42 39(2) 3_564 3_564 ?
H31 Ca1A H42 98(4) 6_565 3_564 ?
H41 Ca1A H42 43(3) 6_565 3_564 ?
Ca1B Ca1A H42 112.1(7) . 6_565 ?
O4B Ca1A H42 26.6(17) 6_565 6_565 ?
O3 Ca1A H42 77(3) 6_565 6_565 ?
O4 Ca1A H42 25.8(4) 3_564 6_565 ?
O2 Ca1A H42 86(3) 3_564 6_565 ?
O12 Ca1A H42 127.6(19) . 6_565 ?
O1 Ca1A H42 152(4) . 6_565 ?
O13 Ca1A H42 89(2) 6_565 6_565 ?
O3B Ca1A H42 84(3) 1_565 6_565 ?
O4B Ca1A H42 27.7(14) 3_564 6_565 ?
O2 Ca1A H42 46.8(13) 6_565 6_565 ?
O3 Ca1A H42 90(3) 1_565 6_565 ?
H22 Ca1A H42 70(4) 3_564 6_565 ?
H31 Ca1A H42 77(5) 6_565 6_565 ?
H41 Ca1A H42 46(2) 6_565 6_565 ?
H42 Ca1A H42 43(4) 3_564 6_565 ?
Ca1A Ca1B O3 85.8(7) . 6_565 ?
Ca1A Ca1B O4B 59.7(6) . 6_565 ?
O3 Ca1B O4B 55.0(8) 6_565 6_565 ?
Ca1A Ca1B O3B 86.2(4) . 1_565 ?
O3 Ca1B O3B 10.9(7) 6_565 1_565 ?
O4B Ca1B O3B 64.4(7) 6_565 1_565 ?
Ca1A Ca1B O1 79.9(2) . . ?
O3 Ca1B O1 89.2(6) 6_565 . ?
O4B Ca1B O1 125.2(5) 6_565 . ?
O3B Ca1B O1 78.5(2) 1_565 . ?
Ca1A Ca1B O23 116.0(4) . 2_665 ?
O3 Ca1B O23 154.4(7) 6_565 2_665 ?
O4B Ca1B O23 146.7(5) 6_565 2_665 ?
O3B Ca1B O23 147.5(4) 1_565 2_665 ?
O1 Ca1B O23 82.31(16) . 2_665 ?
Ca1A Ca1B O2 70.4(2) . 3_564 ?
O3 Ca1B O2 135.4(7) 6_565 3_564 ?
O4B Ca1B O2 80.4(6) 6_565 3_564 ?
O3B Ca1B O2 144.3(4) 1_565 3_564 ?
O1 Ca1B O2 121.2(2) . 3_564 ?
O23 Ca1B O2 68.18(14) 2_665 3_564 ?
Ca1A Ca1B O24 134.8(3) . 4_565 ?
O3 Ca1B O24 102.5(6) 6_565 4_565 ?
O4B Ca1B O24 88.8(5) 6_565 4_565 ?
O3B Ca1B O24 109.88(17) 1_565 4_565 ?
O1 Ca1B O24 143.4(2) . 4_565 ?
O23 Ca1B O24 72.18(13) 2_665 4_565 ?
O2 Ca1B O24 73.13(13) 3_564 4_565 ?
Ca1A Ca1B O4 64.3(4) . 3_564 ?
O3 Ca1B O4 63.7(7) 6_565 3_564 ?
O4B Ca1B O4 10.9(5) 6_565 3_564 ?
O3B Ca1B O4 73.6(4) 1_565 3_564 ?
O1 Ca1B O4 135.4(2) . 3_564 ?
O23 Ca1B O4 136.3(2) 2_665 3_564 ?
O2 Ca1B O4 72.0(3) 3_564 3_564 ?
O24 Ca1B O4 79.75(19) 4_565 3_564 ?
Ca1A Ca1B O3 87.4(5) . 1_565 ?
O3 Ca1B O3 20.0(8) 6_565 1_565 ?
O4B Ca1B O3 72.6(7) 6_565 1_565 ?
O3B Ca1B O3 9.1(6) 1_565 1_565 ?
O1 Ca1B O3 69.8(5) . 1_565 ?
O23 Ca1B O3 140.0(5) 2_665 1_565 ?
O2 Ca1B O3 151.3(5) 3_564 1_565 ?
O24 Ca1B O3 115.1(5) 4_565 1_565 ?
O4 Ca1B O3 82.2(6) 3_564 1_565 ?
Ca1A Ca1B O1 155.8(3) . 6_675 ?
O3 Ca1B O1 74.0(6) 6_565 6_675 ?
O4B Ca1B O1 115.3(6) 6_565 6_675 ?
O3B Ca1B O1 71.4(3) 1_565 6_675 ?
O1 Ca1B O1 86.37(16) . 6_675 ?
O23 Ca1B O1 81.41(16) 2_665 6_675 ?
O2 Ca1B O1 133.72(18) 3_564 6_675 ?
O24 Ca1B O1 64.57(13) 4_565 6_675 ?
O4 Ca1B O1 115.8(4) 3_564 6_675 ?
O3 Ca1B O1 69.1(5) 1_565 6_675 ?
Ca1A Ca1B O4B 67.1(5) . 3_564 ?
O3 Ca1B O4B 72.0(7) 6_565 3_564 ?
O4B Ca1B O4B 19.9(8) 6_565 3_564 ?
O3B Ca1B O4B 82.2(6) 1_565 3_564 ?
O1 Ca1B O4B 142.7(5) . 3_564 ?
O23 Ca1B O4B 127.2(4) 2_665 3_564 ?
O2 Ca1B O4B 64.2(5) 3_564 3_564 ?
O24 Ca1B O4B 73.5(4) 4_565 3_564 ?
O4 Ca1B O4B 9.1(4) 3_564 3_564 ?
O3 Ca1B O4B 90.9(6) 1_565 3_564 ?
O1 Ca1B O4B 117.1(5) 6_675 3_564 ?
Ca1A Ca1B H11 94.9(11) . . ?
O3 Ca1B H11 108.3(9) 6_565 . ?
O4B Ca1B H11 148.0(8) 6_565 . ?
O3B Ca1B H11 97.3(8) 1_565 . ?
O1 Ca1B H11 23.4(5) . . ?
O23 Ca1B H11 59.4(5) 2_665 . ?
O2 Ca1B H11 110.8(10) 3_564 . ?
O24 Ca1B H11 122.9(8) 4_565 . ?
O4 Ca1B H11 157.3(9) 3_564 . ?
O3 Ca1B H11 88.3(9) 1_565 . ?
O1 Ca1B H11 79.3(13) 6_675 . ?
O4B Ca1B H11 162.0(12) 3_564 . ?
Ca1A Ca1B H12 171.1(12) . 6_675 ?
O3 Ca1B H12 85.6(13) 6_565 6_675 ?
O4B Ca1B H12 112.8(13) 6_565 6_675 ?
O3B Ca1B H12 85.9(10) 1_565 6_675 ?
O1 Ca1B H12 102.6(9) . 6_675 ?
O23 Ca1B H12 72.9(12) 2_665 6_675 ?
O2 Ca1B H12 114.4(8) 3_564 6_675 ?
O24 Ca1B H12 45.3(7) 4_565 6_675 ?
O4 Ca1B H12 109.3(12) 3_564 6_675 ?
O3 Ca1B H12 85.5(10) 1_565 6_675 ?
O1 Ca1B H12 19.7(7) 6_675 6_675 ?
O4B Ca1B H12 107.6(12) 3_564 6_675 ?
H11 Ca1B H12 90.3(13) . 6_675 ?
Ca1A Ca1B H22 53.5(12) . 3_564 ?
O3 Ca1B H22 115.6(12) 6_565 3_564 ?
O4B Ca1B H22 61.3(12) 6_565 3_564 ?
O3B Ca1B H22 123.4(10) 1_565 3_564 ?
O1 Ca1B H22 122.3(15) . 3_564 ?
O23 Ca1B H22 89.1(9) 2_665 3_564 ?
O2 Ca1B H22 21.6(9) 3_564 3_564 ?
O24 Ca1B H22 83.9(13) 4_565 3_564 ?
O4 Ca1B H22 54.6(12) 3_564 3_564 ?
O3 Ca1B H22 129.8(10) 1_565 3_564 ?
O1 Ca1B H22 148.4(13) 6_675 3_564 ?
O4B Ca1B H22 48.3(13) 3_564 3_564 ?
H11 Ca1B H22 121.2(18) . 3_564 ?
H12 Ca1B H22 128.9(15) 6_675 3_564 ?
Ca1A Ca1B H31 58.2(18) . 6_565 ?
O3 Ca1B H31 29.9(10) 6_565 6_565 ?
O4B Ca1B H31 54(3) 6_565 6_565 ?
O3B Ca1B H31 28.0(17) 1_565 6_565 ?
O1 Ca1B H31 74(3) . 6_565 ?
O23 Ca1B H31 157(3) 2_665 6_565 ?
O2 Ca1B H31 123(3) 3_564 6_565 ?
O24 Ca1B H31 129(2) 4_565 6_565 ?
O4 Ca1B H31 65(3) 3_564 6_565 ?
O3 Ca1B H31 30(2) 1_565 6_565 ?
O1 Ca1B H31 99(2) 6_675 6_565 ?
O4B Ca1B H31 74(3) 3_564 6_565 ?
H11 Ca1B H31 98(3) . 6_565 ?
H12 Ca1B H31 114(2) 6_675 6_565 ?
H22 Ca1B H31 101(3) 3_564 6_565 ?
Ca1A Ca1B H41 73(3) . 6_565 ?
O3 Ca1B H41 44(3) 6_565 6_565 ?
O4B Ca1B H41 16(2) 6_565 6_565 ?
O3B Ca1B H41 55(3) 1_565 6_565 ?
O1 Ca1B H41 127(4) . 6_565 ?
O23 Ca1B H41 151(4) 2_665 6_565 ?
O2 Ca1B H41 92(2) 3_564 6_565 ?
O24 Ca1B H41 82(4) 4_565 6_565 ?
O4 Ca1B H41 20(2) 3_564 6_565 ?
O3 Ca1B H41 64(3) 1_565 6_565 ?
O1 Ca1B H41 100(2) 6_675 6_565 ?
O4B Ca1B H41 28(3) 3_564 6_565 ?
H11 Ca1B H41 149(4) . 6_565 ?
H12 Ca1B H41 98(3) 6_675 6_565 ?
H22 Ca1B H41 75(2) 3_564 6_565 ?
H31 Ca1B H41 52(5) 6_565 6_565 ?
Ca1A Ca1B H42 67(4) . 3_564 ?
O3 Ca1B H42 86.1(12) 6_565 3_564 ?
O4B Ca1B H42 33.0(11) 6_565 3_564 ?
O3B Ca1B H42 96.3(9) 1_565 3_564 ?
O1 Ca1B H42 147(4) . 3_564 ?
O23 Ca1B H42 113.7(9) 2_665 3_564 ?
O2 Ca1B H42 50.3(15) 3_564 3_564 ?
O24 Ca1B H42 69(3) 4_565 3_564 ?
O4 Ca1B H42 22.8(7) 3_564 3_564 ?
O3 Ca1B H42 105.0(10) 1_565 3_564 ?
O1 Ca1B H42 123(4) 6_675 3_564 ?
O4B Ca1B H42 14.1(11) 3_564 3_564 ?
H11 Ca1B H42 157(4) . 3_564 ?
H12 Ca1B H42 110(4) 6_675 3_564 ?
H22 Ca1B H42 36(3) 3_564 3_564 ?
H31 Ca1B H42 86(4) 6_565 3_564 ?
H41 Ca1B H42 42(3) 6_565 3_564 ?
Ca1A Ca1B H42 43.3(14) . 6_565 ?
O3 Ca1B H42 67(3) 6_565 6_565 ?
O4B Ca1B H42 18(2) 6_565 6_565 ?
O3B Ca1B H42 74(3) 1_565 6_565 ?
O1 Ca1B H42 117.1(15) . 6_565 ?
O23 Ca1B H42 138(3) 2_665 6_565 ?
O2 Ca1B H42 70(3) 3_564 6_565 ?
O24 Ca1B H42 99.3(14) 4_565 6_565 ?
O4 Ca1B H42 21.1(12) 3_564 6_565 ?
O3 Ca1B H42 81(3) 1_565 6_565 ?
O1 Ca1B H42 133(2) 6_675 6_565 ?
O4B Ca1B H42 25.8(14) 3_564 6_565 ?
H11 Ca1B H42 136.8(16) . 6_565 ?
H12 Ca1B H42 129.9(18) 6_675 6_565 ?
H22 Ca1B H42 49(3) 3_564 6_565 ?
H31 Ca1B H42 56(4) 6_565 6_565 ?
H41 Ca1B H42 33(3) 6_565 6_565 ?
H42 Ca1B H42 33(4) 3_564 6_565 ?
O13 P1 O12 115.14(16) . . ?
O13 P1 O14 106.01(15) . . ?
O12 P1 O14 111.11(15) . . ?
O13 P1 O11 111.17(14) . . ?
O12 P1 O11 106.11(14) . . ?
O14 P1 O11 107.10(13) . . ?
O24 P2 O23 115.29(16) . . ?
O24 P2 O22 106.20(15) . 4 ?
O23 P2 O22 111.06(15) . 4 ?
O24 P2 O21 111.20(13) . . ?
O23 P2 O21 105.81(14) . . ?
O22 P2 O21 107.07(13) 4 . ?
Zn1 O1 Ca1B 112.02(16) . . ?
Zn1 O1 Ca1A 82.51(14) . . ?
Ca1B O1 Ca1A 29.87(13) . . ?
Zn1 O1 Ca1B 136.37(15) . 6_675 ?
Ca1B O1 Ca1B 82.21(17) . 6_675 ?
Ca1A O1 Ca1B 100.61(16) . 6_675 ?
Zn1 O1 H11 119(3) . . ?
Ca1B O1 H11 86(3) . . ?
Ca1A O1 H11 105(3) . . ?
Ca1B O1 H11 103(3) 6_675 . ?
Zn1 O1 H12 104(3) . . ?
Ca1B O1 H12 131(4) . . ?
Ca1A O1 H12 141(3) . . ?
Ca1B O1 H12 49(4) 6_675 . ?
H11 O1 H12 105.2(19) . . ?
Zn1 O2 Ca1A 111.92(16) . 2_665 ?
Zn1 O2 Ca1B 82.48(14) . 2_665 ?
Ca1A O2 Ca1B 29.79(13) 2_665 2_665 ?
Zn1 O2 Ca1A 136.44(15) . 6_665 ?
Ca1A O2 Ca1A 81.96(16) 2_665 6_665 ?
Ca1B O2 Ca1A 100.37(16) 2_665 6_665 ?
Zn1 O2 H21 118(3) . . ?
Ca1A O2 H21 93(3) 2_665 . ?
Ca1B O2 H21 112(3) 2_665 . ?
Ca1A O2 H21 101(3) 6_665 . ?
Zn1 O2 H22 122(3) . . ?
Ca1A O2 H22 25(3) 2_665 . ?
Ca1B O2 H22 44(4) 2_665 . ?
Ca1A O2 H22 58(4) 6_665 . ?
H21 O2 H22 105.3(19) . . ?
B1 O11 P1 130.1(2) . . ?
P1 O12 Zn1 129.16(16) . . ?
P1 O12 Ca1A 141.88(16) . . ?
Zn1 O12 Ca1A 88.88(12) . . ?
P1 O13 Zn1 137.56(16) . 6_665 ?
P1 O13 Ca1A 134.29(17) . 6_665 ?
Zn1 O13 Ca1A 87.80(13) 6_665 6_665 ?
B1 O14 P1 129.7(2) 5 . ?
B1 O21 P2 130.0(2) . . ?
B1 O22 P2 130.0(2) . 4 ?
P2 O23 Zn1 128.88(16) . 2_664 ?
P2 O23 Ca1B 142.19(17) . 3_564 ?
Zn1 O23 Ca1B 88.86(12) 2_664 3_564 ?
P2 O24 Zn1 137.77(16) . 5 ?
P2 O24 Ca1B 134.13(17) . 4_455 ?
Zn1 O24 Ca1B 87.74(13) 5 4_455 ?
O14 B1 O22 103.4(2) 5 . ?
O14 B1 O11 113.7(3) 5 . ?
O22 B1 O11 111.9(3) . . ?
O14 B1 O21 112.2(3) 5 . ?
O22 B1 O21 113.3(3) . . ?
O11 B1 O21 102.7(2) . . ?
O3B O3 O3 4(4) . 6 ?
O3B O3 Ca1B 124(4) . 6_665 ?
O3 O3 Ca1B 120.4(12) 6 6_665 ?
O3B O3 Ca1A 119(3) . 6_665 ?
O3 O3 Ca1A 117(2) 6 6_665 ?
Ca1B O3 Ca1A 33.6(4) 6_665 6_665 ?
O3B O3 Ca1B 43(4) . 1_545 ?
O3 O3 Ca1B 39.6(9) 6 1_545 ?
Ca1B O3 Ca1B 91.5(9) 6_665 1_545 ?
Ca1A O3 Ca1B 108.5(9) 6_665 1_545 ?
O3B O3 Ca1A 46(3) . 1_545 ?
O3 O3 Ca1A 44.1(17) 6 1_545 ?
Ca1B O3 Ca1A 109.3(10) 6_665 1_545 ?
Ca1A O3 Ca1A 133.0(10) 6_665 1_545 ?
Ca1B O3 Ca1A 25.6(2) 1_545 1_545 ?
O3B O3 H31 85(8) . . ?
O3 O3 H31 85(8) 6 . ?
Ca1B O3 H31 72(9) 6_665 . ?
Ca1A O3 H31 42(9) 6_665 . ?
Ca1B O3 H31 101(7) 1_545 . ?
Ca1A O3 H31 124(7) 1_545 . ?
O3B O3 H32 142(10) . . ?
O3 O3 H32 146(8) 6 . ?
Ca1B O3 H32 94(8) 6_665 . ?
Ca1A O3 H32 89(7) 6_665 . ?
Ca1B O3 H32 155(7) 1_545 . ?
Ca1A O3 H32 132(7) 1_545 . ?
H31 O3 H32 103.5(19) . . ?
O3B O3 H41 161(7) . . ?
O3 O3 H41 165(6) 6 . ?
Ca1B O3 H41 66(6) 6_665 . ?
Ca1A O3 H41 60(5) 6_665 . ?
Ca1B O3 H41 154(6) 1_545 . ?
Ca1A O3 H41 150(5) 1_545 . ?
H31 O3 H41 84(8) . . ?
H32 O3 H41 30(9) . . ?
O3 O3B O3 172(8) 6 . ?
O3 O3B Ca1B 45(4) 6 1_545 ?
O3 O3B Ca1B 128(4) . 1_545 ?
O3 O3B Ca1B 128(4) 6 6_665 ?
O3 O3B Ca1B 45(4) . 6_665 ?
Ca1B O3B Ca1B 93.2(7) 1_545 6_665 ?
O3 O3B Ca1A 51(3) 6 1_545 ?
O3 O3B Ca1A 125(3) . 1_545 ?
Ca1B O3B Ca1A 29.26(16) 1_545 1_545 ?
Ca1B O3B Ca1A 110.7(6) 6_665 1_545 ?
O3 O3B Ca1A 125(3) 6 6_665 ?
O3 O3B Ca1A 51(3) . 6_665 ?
Ca1B O3B Ca1A 110.7(6) 1_545 6_665 ?
Ca1B O3B Ca1A 29.26(16) 6_665 6_665 ?
Ca1A O3B Ca1A 135.6(8) 1_545 6_665 ?
O3 O3B H31 113(6) 6 . ?
O3 O3B H31 66(6) . . ?
Ca1B O3B H31 122(7) 1_545 . ?
Ca1B O3B H31 56(8) 6_665 . ?
Ca1A O3B H31 151(7) 1_545 . ?
Ca1A O3B H31 27(8) 6_665 . ?
O3 O3B H32 162(7) 6 . ?
O3 O3B H32 25(7) . . ?
Ca1B O3B H32 145(5) 1_545 . ?
Ca1B O3B H32 70(5) 6_665 . ?
Ca1A O3B H32 128(5) 1_545 . ?
Ca1A O3B H32 69(5) 6_665 . ?
H31 O3B H32 75(3) . . ?
O4B O4 O4B 170(8) 4_556 . ?
O4B O4 Ca1A 45(4) 4_556 2_665 ?
O4B O4 Ca1A 126(4) . 2_665 ?
O4B O4 Ca1A 126(4) 4_556 6_665 ?
O4B O4 Ca1A 45(4) . 6_665 ?
Ca1A O4 Ca1A 93.4(7) 2_665 6_665 ?
O4B O4 Ca1B 53(3) 4_556 2_665 ?
O4B O4 Ca1B 122(3) . 2_665 ?
Ca1A O4 Ca1B 29.29(16) 2_665 2_665 ?
Ca1A O4 Ca1B 110.9(6) 6_665 2_665 ?
O4B O4 Ca1B 122(3) 4_556 6_665 ?
O4B O4 Ca1B 53(3) . 6_665 ?
Ca1A O4 Ca1B 110.9(6) 2_665 6_665 ?
Ca1A O4 Ca1B 29.29(16) 6_665 6_665 ?
Ca1B O4 Ca1B 135.8(7) 2_665 6_665 ?
O4B O4 H41 147(8) 4_556 . ?
O4B O4 H41 38(7) . . ?
Ca1A O4 H41 151(8) 2_665 . ?
Ca1A O4 H41 58(8) 6_665 . ?
Ca1B O4 H41 160(8) 2_665 . ?
Ca1B O4 H41 42(9) 6_665 . ?
O4B O4 H42 107(8) 4_556 . ?
O4B O4 H42 66(7) . . ?
Ca1A O4 H42 63(7) 2_665 . ?
Ca1A O4 H42 63(8) 6_665 . ?
Ca1B O4 H42 58(7) 2_665 . ?
Ca1B O4 H42 92(8) 6_665 . ?
H41 O4 H42 103.4(19) . . ?
O4 O4B O4B 5(4) . 4_556 ?
O4 O4B Ca1A 124(4) . 6_665 ?
O4B O4B Ca1A 119.0(13) 4_556 6_665 ?
O4 O4B Ca1B 116(3) . 6_665 ?
O4B O4B Ca1B 114(2) 4_556 6_665 ?
Ca1A O4B Ca1B 33.4(4) 6_665 6_665 ?
O4 O4B Ca1A 45(3) . 2_665 ?
O4B O4B Ca1A 40.2(10) 4_556 2_665 ?
Ca1A O4B Ca1A 92.0(9) 6_665 2_665 ?
Ca1B O4B Ca1A 108.5(9) 6_665 2_665 ?
O4 O4B Ca1B 48(3) . 2_665 ?
O4B O4B Ca1B 46.0(18) 4_556 2_665 ?
Ca1A O4B Ca1B 110.1(10) 6_665 2_665 ?
Ca1B O4B Ca1B 133.2(10) 6_665 2_665 ?
Ca1A O4B Ca1B 25.7(2) 2_665 2_665 ?
O4 O4B H32 123(6) . . ?
O4B O4B H32 128(4) 4_556 . ?
Ca1A O4B H32 95(3) 6_665 . ?
Ca1B O4B H32 74(5) 6_665 . ?
Ca1A O4B H32 168(4) 2_665 . ?
Ca1B O4B H32 153(5) 2_665 . ?
O4 O4B H41 112(10) . . ?
O4B O4B H41 115(10) 4_556 . ?
Ca1A O4B H41 81(10) 6_665 . ?
Ca1B O4B H41 51(10) 6_665 . ?
Ca1A O4B H41 145(10) 2_665 . ?
Ca1B O4B H41 161(10) 2_665 . ?
H32 O4B H41 29(10) . . ?
O4 O4B H42 82(6) . . ?
O4B O4B H42 78(6) 4_556 . ?
Ca1A O4B H42 82(9) 6_665 . ?
Ca1B O4B H42 114(9) 6_665 . ?
Ca1A O4B H42 42(7) 2_665 . ?
Ca1B O4B H42 35(7) 2_665 . ?
H32 O4B H42 149(10) . . ?
H41 O4B H42 163(10) . . ?

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
O1 H12 O24 0.982(13) 1.822(17) 2.779(4) 164(4) 3_565 yes
O2 H21 O11 0.985(14) 1.787(16) 2.758(4) 168(5) 2_665 yes
O2 H21 O12 0.985(14) 2.56(4) 3.164(4) 119(3) 2_665 yes
O2 H22 O4 0.989(13) 2.10(4) 2.935(14) 140(4) . yes
O2 H22 O4B 0.989(13) 2.13(5) 2.84(2) 127(4) . yes
O2 H22 O4B 0.989(13) 2.13(3) 3.04(2) 153(4) 4_556 yes
O3 H31 O13 0.997(14) 2.30(3) 3.29(2) 169(11) . yes
O3 H31 O14 0.997(14) 2.61(14) 3.14(2) 113(10) . yes
O3B H31 O13 1.08(7) 2.30(3) 3.215(3) 141(9) . yes
O3 H32 O4 0.992(14) 1.64(10) 2.42(2) 132(10) . yes
O3 H32 O4B 0.992(14) 1.28(11) 1.96(3) 118(9) . yes
O3 H32 O4B 0.992(14) 2.11(9) 2.92(3) 138(10) 4_556 yes
O3B H32 O4 1.44(4) 1.64(10) 2.898(5) 140(7) . yes
O3B H31 O4B 1.08(7) 1.90(11) 2.42(2) 105(5) . yes
O3B H32 O4B 1.44(4) 2.11(9) 3.411(19) 147(7) 4_556 yes
O4B H41 O14 0.66(6) 3.14(14) 3.46(3) 114(16) 6 yes
O4B H41 O3 0.66(6) 1.45(5) 1.96(3) 132(15) . yes
O4B H41 O3 0.66(6) 2.48(7) 2.92(3) 126(13) 6 yes
O4B H41 O3B 0.66(6) 1.96(6) 2.42(2) 128(14) . yes
O3 H32 O4 0.992(14) 1.64(10) 2.42(2) 132(10) . yes
O3 H32 O4B 0.992(14) 1.28(11) 1.96(3) 118(9) . yes
O3 H32 O4B 0.992(14) 2.11(9) 2.92(3) 138(10) 4_556 yes
O4 H41 O3 0.997(14) 1.45(5) 2.42(2) 161(13) . yes
O4 H41 O3 0.997(14) 2.48(7) 3.41(2) 155(11) 6 yes
O4 H41 O3B 0.997(14) 1.96(6) 2.898(5) 156(12) . yes
O4B H41 O3 0.66(6) 1.45(5) 1.96(3) 132(15) . yes
O4B H41 O3 0.66(6) 2.48(7) 2.92(3) 126(13) 6 yes
O4B H41 O3B 0.66(6) 1.96(6) 2.42(2) 128(14) . yes
O4 H42 O2 0.995(14) 1.98(5) 2.935(14) 159(12) . yes
O4 H42 O24 0.995(14) 2.65(13) 3.218(3) 116(10) 5 yes
O4B H42 O2 0.92(6) 1.98(5) 2.84(2) 155(12) . yes
O4B H42 O24 0.92(6) 2.65(13) 3.21(2) 120(11) 5 yes

_refine_diff_density_max         1.283
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_MM15_RT_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2533071'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B1.50 H9 Ca0.75 Co1.50 O16.50 P3'
_chemical_formula_weight         500.65

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'

_cell_length_a                   9.4547(6)
_cell_length_b                   9.4547(6)
_cell_length_c                   15.7077(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1216.01(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    37016
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      29.997

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   0.7034
_exptl_transmission_factor_max   0.7464
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    2.883
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_T_max  0.7464
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31145
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1880
_reflns_number_gt                1644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1880
_refine_ls_number_parameters     169
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.005

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_MM23_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2533073'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mo_MM23_2_0m_a      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: poor crystal due to high sensitivity 
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ca0.50 H6 Cd O11 P2'
_chemical_formula_weight         387.24

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'

_cell_length_a                   9.679(2)
_cell_length_b                   9.679(2)
_cell_length_c                   15.927(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1292.3(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    26356
_cell_measurement_theta_min      2.430
_cell_measurement_theta_max      29.989

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   0.6563
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    3.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_T_max  0.7464
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26315
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_av_R_equivalents  0.2097
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2533
_reflns_number_gt                1669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2533
_refine_ls_number_parameters     175
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.09587(4) 0.54798(5) 0.41657(3) 0.02635(14) Uani 1 1 d . . . . .
Ca1A Ca 0.1000(6) 0.7448(6) 0.2583(3) 0.0206(7) Uani 0.249(2) 1 d . . P . .
Ca1B Ca 0.2550(6) 0.8999(6) 0.2426(3) 0.0206(7) Uani 0.251(2) 1 d . . P . .
P1 P 0.16238(17) 0.38393(16) 0.25088(8) 0.0127(3) Uani 1 1 d . . . . .
P2 P 0.22099(18) 0.38400(16) -0.08398(8) 0.0133(3) Uani 1 1 d . . . . .
O1 O 0.2999(4) 0.8164(5) 0.3770(2) 0.0257(9) Uani 1 1 d D . . . .
H11 H 0.240(4) 0.784(6) 0.3242(17) 0.031 Uiso 1 1 d D U . . .
H12 H 0.405(3) 0.831(6) 0.363(3) 0.031 Uiso 1 1 d D U . . .
O2 O 0.2993(4) 0.4832(5) 0.4561(2) 0.0265(10) Uani 1 1 d D . . . .
H21 H 0.399(3) 0.579(4) 0.473(2) 0.032 Uiso 1 1 d D U . . .
H22 H 0.316(5) 0.470(6) 0.3959(12) 0.032 Uiso 1 1 d D U . . .
O11 O 0.1855(4) 0.4141(4) 0.15431(19) 0.0162(8) Uani 1 1 d . . . . .
O12 O 0.1310(5) 0.5109(4) 0.2841(2) 0.0239(9) Uani 1 1 d . . . . .
O13 O 0.3005(4) 0.3812(4) 0.2913(2) 0.0214(9) Uani 1 1 d . . . . .
O14 O 0.0173(4) 0.2139(4) 0.2647(2) 0.0137(8) Uani 1 1 d . . . . .
O21 O 0.2280(4) 0.4139(4) 0.01212(19) 0.0168(8) Uani 1 1 d . . . . .
O22 O 0.2147(4) 0.1973(4) 0.0972(2) 0.0126(8) Uani 1 1 d . . . . .
O23 O 0.3798(4) 0.5109(4) -0.1163(2) 0.0250(9) Uani 1 1 d . . . . .
O24 O 0.0800(4) 0.3809(4) -0.1233(2) 0.0226(9) Uani 1 1 d . . . . .
B1 B 0.1518(8) 0.3040(6) 0.0824(3) 0.0126(12) Uani 1 1 d . . . . .
O3 O 0.1448(7) 0.000000 0.333333 0.076(3) Uani 1 2 d DS T P . .
H31 H 0.251(6) 0.074(13) 0.309(9) 0.091 Uiso 0.5 1 d D U P . .
H32 H 0.078(10) 0.046(14) 0.317(10) 0.091 Uiso 0.5 1 d D U P . .
O4 O 0.1457(9) 0.1457(9) 0.500000 0.085(3) Uani 1 2 d DS T P . .
H41 H 0.067(14) 0.14(2) 0.459(8) 0.102 Uiso 0.5 1 d D U P . .
H42 H 0.097(16) 0.14(2) 0.556(5) 0.102 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cd1 O12 2.196(3) . ?
Cd1 O23 2.215(3) 3_565 ?
Cd1 O24 2.225(4) 5 ?
Cd1 O13 2.235(4) 6_565 ?
Cd1 O2 2.429(4) . ?
Cd1 O1 2.432(4) . ?
Cd1 Ca1A 3.148(5) . ?
Cd1 Ca1B 3.162(5) 2_665 ?
Ca1A Ca1B 1.522(6) . ?
Ca1A O4 2.284(8) 3_564 ?
Ca1A O2 2.419(6) 3_564 ?
Ca1A O13 2.426(6) 6_565 ?
Ca1A O12 2.463(7) . ?
Ca1A O1 2.541(6) . ?
Ca1A O3 2.578(6) 1_565 ?
Ca1A O2 2.634(6) 6_565 ?
Ca1A Ca1A 3.367(10) 5 ?
Ca1A Ca1B 4.050(7) 6_675 ?
Ca1A Ca1B 4.067(7) 5 ?
Ca1A H11 1.598(18) . ?
Ca1A H31 2.19(17) 6_565 ?
Ca1A H42 1.95(17) 3_564 ?
Ca1B O3 2.281(7) 1_565 ?
Ca1B O1 2.404(6) . ?
Ca1B O24 2.451(6) 4_565 ?
Ca1B O23 2.463(7) 2_665 ?
Ca1B O2 2.550(6) 3_564 ?
Ca1B O4 2.581(6) 3_564 ?
Ca1B O1 2.631(6) 6_675 ?
Ca1B Ca1B 3.344(10) 6_675 ?
Ca1B H11 1.67(4) . ?
Ca1B H12 2.68(4) . ?
Ca1B H31 2.01(15) 1_565 ?
Ca1B H31 2.05(14) 6_565 ?
Ca1B H42 2.08(19) 3_564 ?
P1 O13 1.496(4) . ?
P1 O12 1.502(4) . ?
P1 O14 1.555(3) . ?
P1 O11 1.561(3) . ?
P2 O24 1.488(4) . ?
P2 O23 1.499(4) . ?
P2 O22 1.551(3) 4 ?
P2 O21 1.553(3) . ?
O1 H11 0.982(13) . ?
O1 H12 0.986(13) . ?
O2 H21 0.985(14) . ?
O2 H22 0.993(13) . ?
O11 B1 1.486(6) . ?
O14 B1 1.451(7) 5 ?
O21 B1 1.464(6) . ?
O22 B1 1.457(7) . ?
O3 H31 0.990(14) . ?
O3 H32 0.991(14) . ?
O4 H41 0.992(14) . ?
O4 H42 0.994(14) . ?

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
O12 Cd1 O23 164.63(13) . 3_565 ?
O12 Cd1 O24 101.40(14) . 5 ?
O23 Cd1 O24 88.73(14) 3_565 5 ?
O12 Cd1 O13 88.42(14) . 6_565 ?
O23 Cd1 O13 101.91(13) 3_565 6_565 ?
O24 Cd1 O13 97.05(12) 5 6_565 ?
O12 Cd1 O2 89.73(14) . . ?
O23 Cd1 O2 79.36(13) 3_565 . ?
O24 Cd1 O2 86.06(13) 5 . ?
O13 Cd1 O2 176.64(13) 6_565 . ?
O12 Cd1 O1 79.40(13) . . ?
O23 Cd1 O1 89.85(14) 3_565 . ?
O24 Cd1 O1 176.69(13) 5 . ?
O13 Cd1 O1 86.17(14) 6_565 . ?
O2 Cd1 O1 90.74(11) . . ?
O12 Cd1 Ca1A 51.18(14) . . ?
O23 Cd1 Ca1A 128.73(13) 3_565 . ?
O24 Cd1 Ca1A 130.65(13) 5 . ?
O13 Cd1 Ca1A 50.14(13) 6_565 . ?
O2 Cd1 Ca1A 126.68(13) . . ?
O1 Cd1 Ca1A 52.28(13) . . ?
O12 Cd1 Ca1B 128.76(14) . 2_665 ?
O23 Cd1 Ca1B 50.88(14) 3_565 2_665 ?
O24 Cd1 Ca1B 50.54(13) 5 2_665 ?
O13 Cd1 Ca1B 130.88(12) 6_565 2_665 ?
O2 Cd1 Ca1B 52.28(13) . 2_665 ?
O1 Cd1 Ca1B 126.52(13) . 2_665 ?
Ca1A Cd1 Ca1B 178.72(11) . 2_665 ?
Ca1B Ca1A O4 82.8(3) . 3_564 ?
Ca1B Ca1A O2 76.9(3) . 3_564 ?
O4 Ca1A O2 76.6(2) 3_564 3_564 ?
Ca1B Ca1A O13 136.9(3) . 6_565 ?
O4 Ca1A O13 111.0(2) 3_564 6_565 ?
O2 Ca1A O13 144.9(3) 3_564 6_565 ?
Ca1B Ca1A O12 114.9(4) . . ?
O4 Ca1A O12 143.9(3) 3_564 . ?
O2 Ca1A O12 77.30(19) 3_564 . ?
O13 Ca1A O12 78.38(19) 6_565 . ?
Ca1B Ca1A O1 67.2(3) . . ?
O4 Ca1A O1 142.3(3) 3_564 . ?
O2 Ca1A O1 115.8(2) 3_564 . ?
O13 Ca1A O1 79.91(18) 6_565 . ?
O12 Ca1A O1 72.56(19) . . ?
Ca1B Ca1A O3 61.4(3) . 1_565 ?
O4 Ca1A O3 76.1(2) 3_564 1_565 ?
O2 Ca1A O3 132.3(2) 3_564 1_565 ?
O13 Ca1A O3 81.92(18) 6_565 1_565 ?
O12 Ca1A O3 139.9(2) . 1_565 ?
O1 Ca1A O3 69.7(2) . 1_565 ?
Ca1B Ca1A O2 151.6(4) . 6_565 ?
O4 Ca1A O2 72.4(2) 3_564 6_565 ?
O2 Ca1A O2 84.0(2) 3_564 6_565 ?
O13 Ca1A O2 67.23(18) 6_565 6_565 ?
O12 Ca1A O2 80.41(19) . 6_565 ?
O1 Ca1A O2 141.0(2) . 6_565 ?
O3 Ca1A O2 122.8(3) 1_565 6_565 ?
Ca1B Ca1A Cd1 115.9(3) . . ?
O4 Ca1A Cd1 155.9(2) 3_564 . ?
O2 Ca1A Cd1 120.8(2) 3_564 . ?
O13 Ca1A Cd1 45.00(12) 6_565 . ?
O12 Ca1A Cd1 44.00(11) . . ?
O1 Ca1A Cd1 49.21(13) . . ?
O3 Ca1A Cd1 98.87(15) 1_565 . ?
O2 Ca1A Cd1 91.84(17) 6_565 . ?
Ca1B Ca1A Ca1A 106.4(3) . 5 ?
O4 Ca1A Ca1A 42.5(2) 3_564 5 ?
O2 Ca1A Ca1A 50.99(16) 3_564 5 ?
O13 Ca1A Ca1A 110.8(2) 6_565 5 ?
O12 Ca1A Ca1A 101.36(14) . 5 ?
O1 Ca1A Ca1A 166.8(2) . 5 ?
O3 Ca1A Ca1A 118.32(15) 1_565 5 ?
O2 Ca1A Ca1A 45.53(15) 6_565 5 ?
Cd1 Ca1A Ca1A 133.55(15) . 5 ?
Ca1B Ca1A Ca1B 52.3(3) . 6_675 ?
O4 Ca1A Ca1B 104.1(3) 3_564 6_675 ?
O2 Ca1A Ca1B 128.0(2) 3_564 6_675 ?
O13 Ca1A Ca1B 84.63(18) 6_565 6_675 ?
O12 Ca1A Ca1B 111.66(19) . 6_675 ?
O1 Ca1A Ca1B 39.25(13) . 6_675 ?
O3 Ca1A Ca1B 31.28(16) 1_565 6_675 ?
O2 Ca1A Ca1B 146.9(2) 6_565 6_675 ?
Cd1 Ca1A Ca1B 79.03(12) . 6_675 ?
Ca1A Ca1A Ca1B 145.93(12) 5 6_675 ?
Ca1B Ca1A Ca1B 115.2(4) . 5 ?
O4 Ca1A Ca1B 35.65(17) 3_564 5 ?
O2 Ca1A Ca1B 71.98(16) 3_564 5 ?
O13 Ca1A Ca1B 94.21(18) 6_565 5 ?
O12 Ca1A Ca1B 111.6(2) . 5 ?
O1 Ca1A Ca1B 172.2(2) . 5 ?
O3 Ca1A Ca1B 104.4(2) 1_565 5 ?
O2 Ca1A Ca1B 37.58(12) 6_565 5 ?
Cd1 Ca1A Ca1B 128.89(17) . 5 ?
Ca1A Ca1A Ca1B 21.04(11) 5 5 ?
Ca1B Ca1A Ca1B 135.6(2) 6_675 5 ?
Ca1B Ca1A H11 64.7(18) . . ?
O4 Ca1A H11 144.3(19) 3_564 . ?
O2 Ca1A H11 108.1(14) 3_564 . ?
O13 Ca1A H11 85.8(16) 6_565 . ?
O12 Ca1A H11 68.5(18) . . ?
O1 Ca1A H11 7.8(14) . . ?
O3 Ca1A H11 75.5(16) 1_565 . ?
O2 Ca1A H11 142.5(19) 6_565 . ?
Cd1 Ca1A H11 51.2(18) . . ?
Ca1A Ca1A H11 159.0(14) 5 . ?
Ca1B Ca1A H11 44.4(17) 6_675 . ?
Ca1B Ca1A H11 179.9(17) 5 . ?
Ca1B Ca1A H31 64(2) . 6_565 ?
O4 Ca1A H31 98.2(10) 3_564 6_565 ?
O2 Ca1A H31 141(2) 3_564 6_565 ?
O13 Ca1A H31 74(2) 6_565 6_565 ?
O12 Ca1A H31 117.8(10) . 6_565 ?
O1 Ca1A H31 48.7(11) . 6_565 ?
O3 Ca1A H31 22.1(9) 1_565 6_565 ?
O2 Ca1A H31 132(2) 6_565 6_565 ?
Cd1 Ca1A H31 78.6(14) . 6_565 ?
Ca1A Ca1A H31 140.4(9) 5 6_565 ?
Ca1B Ca1A H31 15(2) 6_675 6_565 ?
Ca1B Ca1A H31 124.7(12) 5 6_565 ?
H11 Ca1A H31 55(2) . 6_565 ?
Ca1B Ca1A H42 73(5) . 3_564 ?
O4 Ca1A H42 25.6(7) 3_564 3_564 ?
O2 Ca1A H42 97(3) 3_564 3_564 ?
O13 Ca1A H42 102(5) 6_565 3_564 ?
O12 Ca1A H42 169(2) . 3_564 ?
O1 Ca1A H42 118.6(19) . 3_564 ?
O3 Ca1A H42 50.5(7) 1_565 3_564 ?
O2 Ca1A H42 89(4) 6_565 3_564 ?
Cd1 Ca1A H42 142(4) . 3_564 ?
Ca1A Ca1A H42 67.9(8) 5 3_564 ?
Ca1B Ca1A H42 79.4(16) 6_675 3_564 ?
Ca1B Ca1A H42 57(3) 5 3_564 ?
H11 Ca1A H42 123(3) . 3_564 ?
H31 Ca1A H42 72.6(11) 6_565 3_564 ?
Ca1A Ca1B O3 82.8(3) . 1_565 ?
Ca1A Ca1B O1 77.1(3) . . ?
O3 Ca1B O1 77.27(19) 1_565 . ?
Ca1A Ca1B O24 136.4(3) . 4_565 ?
O3 Ca1B O24 111.1(2) 1_565 4_565 ?
O1 Ca1B O24 145.1(3) . 4_565 ?
Ca1A Ca1B O23 114.9(4) . 2_665 ?
O3 Ca1B O23 144.2(3) 1_565 2_665 ?
O1 Ca1B O23 77.0(2) . 2_665 ?
O24 Ca1B O23 78.37(18) 4_565 2_665 ?
Ca1A Ca1B O2 67.5(3) . 3_564 ?
O3 Ca1B O2 142.0(3) 1_565 3_564 ?
O1 Ca1B O2 116.0(2) . 3_564 ?
O24 Ca1B O2 78.94(18) 4_565 3_564 ?
O23 Ca1B O2 72.64(19) 2_665 3_564 ?
Ca1A Ca1B O4 61.4(3) . 3_564 ?
O3 Ca1B O4 76.0(2) 1_565 3_564 ?
O1 Ca1B O4 132.7(2) . 3_564 ?
O24 Ca1B O4 81.44(19) 4_565 3_564 ?
O23 Ca1B O4 139.6(2) 2_665 3_564 ?
O2 Ca1B O4 69.3(2) 3_564 3_564 ?
Ca1A Ca1B O1 151.9(3) . 6_675 ?
O3 Ca1B O1 72.74(18) 1_565 6_675 ?
O1 Ca1B O1 84.2(2) . 6_675 ?
O24 Ca1B O1 67.62(17) 4_565 6_675 ?
O23 Ca1B O1 80.21(19) 2_665 6_675 ?
O2 Ca1B O1 140.4(2) 3_564 6_675 ?
O4 Ca1B O1 123.0(3) 3_564 6_675 ?
Ca1A Ca1B Cd1 115.9(3) . 3_564 ?
O3 Ca1B Cd1 155.6(2) 1_565 3_564 ?
O1 Ca1B Cd1 120.7(2) . 3_564 ?
O24 Ca1B Cd1 44.51(11) 4_565 3_564 ?
O23 Ca1B Cd1 44.24(11) 2_665 3_564 ?
O2 Ca1B Cd1 48.91(13) 3_564 3_564 ?
O4 Ca1B Cd1 98.37(15) 3_564 3_564 ?
O1 Ca1B Cd1 91.63(16) 6_675 3_564 ?
Ca1A Ca1B Ca1B 106.6(3) . 6_675 ?
O3 Ca1B Ca1B 42.87(18) 1_565 6_675 ?
O1 Ca1B Ca1B 51.37(15) . 6_675 ?
O24 Ca1B Ca1B 111.2(2) 4_565 6_675 ?
O23 Ca1B Ca1B 101.29(14) 2_665 6_675 ?
O2 Ca1B Ca1B 167.3(2) 3_564 6_675 ?
O4 Ca1B Ca1B 118.64(16) 3_564 6_675 ?
O1 Ca1B Ca1B 45.54(14) 6_675 6_675 ?
Cd1 Ca1B Ca1B 133.50(15) 3_564 6_675 ?
Ca1A Ca1B Ca1A 115.4(3) . 6_675 ?
O3 Ca1B Ca1A 35.92(15) 1_565 6_675 ?
O1 Ca1B Ca1A 72.42(16) . 6_675 ?
O24 Ca1B Ca1A 94.51(18) 4_565 6_675 ?
O23 Ca1B Ca1A 111.5(2) 2_665 6_675 ?
O2 Ca1B Ca1A 171.5(2) 3_564 6_675 ?
O4 Ca1B Ca1A 104.6(2) 3_564 6_675 ?
O1 Ca1B Ca1A 37.67(12) 6_675 6_675 ?
Cd1 Ca1B Ca1A 128.71(17) 3_564 6_675 ?
Ca1B Ca1B Ca1A 21.10(11) 6_675 6_675 ?
Ca1A Ca1B Ca1A 52.6(3) . 5 ?
O3 Ca1B Ca1A 103.9(2) 1_565 5 ?
O1 Ca1B Ca1A 128.3(2) . 5 ?
O24 Ca1B Ca1A 83.78(18) 4_565 5 ?
O23 Ca1B Ca1A 111.55(19) 2_665 5 ?
O2 Ca1B Ca1A 39.05(13) 3_564 5 ?
O4 Ca1B Ca1A 31.05(19) 3_564 5 ?
O1 Ca1B Ca1A 146.6(2) 6_675 5 ?
Cd1 Ca1B Ca1A 78.61(12) 3_564 5 ?
Ca1B Ca1B Ca1A 146.24(12) 6_675 5 ?
Ca1A Ca1B Ca1A 135.6(2) 6_675 5 ?
Ca1A Ca1B H11 59.8(11) . . ?
O3 Ca1B H11 83.5(14) 1_565 . ?
O1 Ca1B H11 18.8(12) . . ?
O24 Ca1B H11 157.7(13) 4_565 . ?
O23 Ca1B H11 80.1(13) 2_665 . ?
O2 Ca1B H11 100.2(13) 3_564 . ?
O4 Ca1B H11 119.4(12) 3_564 . ?
O1 Ca1B H11 102.9(12) 6_675 . ?
Cd1 Ca1B H11 119.0(14) 3_564 . ?
Ca1B Ca1B H11 67.5(13) 6_675 . ?
Ca1A Ca1B H11 87.9(13) 6_675 . ?
Ca1A Ca1B H11 109.8(12) 5 . ?
Ca1A Ca1B H12 91.5(9) . . ?
O3 Ca1B H12 94.7(7) 1_565 . ?
O1 Ca1B H12 21.5(5) . . ?
O24 Ca1B H12 126.2(7) 4_565 . ?
O23 Ca1B H12 56.0(5) 2_665 . ?
O2 Ca1B H12 108.7(9) 3_564 . ?
O4 Ca1B H12 152.0(8) 3_564 . ?
O1 Ca1B H12 77.3(10) 6_675 . ?
Cd1 Ca1B H12 100.2(6) 3_564 . ?
Ca1B Ca1B H12 59.5(9) 6_675 . ?
Ca1A Ca1B H12 79.5(9) 6_675 . ?
Ca1A Ca1B H12 135.7(10) 5 . ?
H11 Ca1B H12 32.6(14) . . ?
Ca1A Ca1B H31 108.4(6) . 1_565 ?
O3 Ca1B H31 25.7(5) 1_565 1_565 ?
O1 Ca1B H31 84(3) . 1_565 ?
O24 Ca1B H31 91(2) 4_565 1_565 ?
O23 Ca1B H31 127(2) 2_665 1_565 ?
O2 Ca1B H31 157(3) 3_564 1_565 ?
O4 Ca1B H31 88(3) 3_564 1_565 ?
O1 Ca1B H31 48.2(13) 6_675 1_565 ?
Cd1 Ca1B H31 132.6(12) 3_564 1_565 ?
Ca1B Ca1B H31 35(3) 6_675 1_565 ?
Ca1A Ca1B H31 16(3) 6_675 1_565 ?
Ca1A Ca1B H31 119(3) 5 1_565 ?
H11 Ca1B H31 97(3) . 1_565 ?
H12 Ca1B H31 94(4) . 1_565 ?
Ca1A Ca1B H31 74(3) . 6_565 ?
O3 Ca1B H31 25.7(4) 1_565 6_565 ?
O1 Ca1B H31 52.0(8) . 6_565 ?
O24 Ca1B H31 134(2) 4_565 6_565 ?
O23 Ca1B H31 126(2) 2_665 6_565 ?
O2 Ca1B H31 142(3) 3_564 6_565 ?
O4 Ca1B H31 93(3) 3_564 6_565 ?
O1 Ca1B H31 78(3) 6_675 6_565 ?
Cd1 Ca1B H31 167(3) 3_564 6_565 ?
Ca1B Ca1B H31 34(3) 6_675 6_565 ?
Ca1A Ca1B H31 42(3) 6_675 6_565 ?
Ca1A Ca1B H31 114(3) 5 6_565 ?
H11 Ca1B H31 58.0(15) . 6_565 ?
H12 Ca1B H31 71.0(15) . 6_565 ?
H31 Ca1B H31 42(3) 1_565 6_565 ?
Ca1A Ca1B H42 63(4) . 3_564 ?
O3 Ca1B H42 54.6(18) 1_565 3_564 ?
O1 Ca1B H42 119(3) . 3_564 ?
O24 Ca1B H42 91(4) 4_565 3_564 ?
O23 Ca1B H42 161(2) 2_665 3_564 ?
O2 Ca1B H42 90(2) 3_564 3_564 ?
O4 Ca1B H42 21.4(19) 3_564 3_564 ?
O1 Ca1B H42 110(3) 6_675 3_564 ?
Cd1 Ca1B H42 118(3) 3_564 3_564 ?
Ca1B Ca1B H42 97.3(18) 6_675 3_564 ?
Ca1A Ca1B H42 85(2) 6_675 3_564 ?
Ca1A Ca1B H42 51(2) 5 3_564 ?
H11 Ca1B H42 112(4) . 3_564 ?
H12 Ca1B H42 140(3) . 3_564 ?
H31 Ca1B H42 69(3) 1_565 3_564 ?
H31 Ca1B H42 73(3) 6_565 3_564 ?
O13 P1 O12 114.3(2) . . ?
O13 P1 O14 105.2(2) . . ?
O12 P1 O14 111.8(2) . . ?
O13 P1 O11 112.5(2) . . ?
O12 P1 O11 105.2(2) . . ?
O14 P1 O11 107.83(19) . . ?
O24 P2 O23 115.2(2) . . ?
O24 P2 O22 105.7(2) . 4 ?
O23 P2 O22 111.6(2) . 4 ?
O24 P2 O21 111.9(2) . . ?
O23 P2 O21 104.8(2) . . ?
O22 P2 O21 107.51(19) 4 . ?
Ca1B O1 Cd1 113.78(19) . . ?
Ca1B O1 Ca1A 35.71(15) . . ?
Cd1 O1 Ca1A 78.51(16) . . ?
Ca1B O1 Ca1B 83.1(2) . 6_675 ?
Cd1 O1 Ca1B 132.37(19) . 6_675 ?
Ca1A O1 Ca1B 103.08(19) . 6_675 ?
Ca1B O1 H11 33(3) . . ?
Cd1 O1 H11 81(3) . . ?
Ca1A O1 H11 13(2) . . ?
Ca1B O1 H11 111(3) 6_675 . ?
Ca1B O1 H12 95(3) . . ?
Cd1 O1 H12 116(3) . . ?
Ca1A O1 H12 117(2) . . ?
Ca1B O1 H12 105(3) 6_675 . ?
H11 O1 H12 104.8(18) . . ?
Ca1A O2 Cd1 113.92(19) 2_665 . ?
Ca1A O2 Ca1B 35.55(15) 2_665 2_665 ?
Cd1 O2 Ca1B 78.81(16) . 2_665 ?
Ca1A O2 Ca1A 83.5(2) 2_665 6_665 ?
Cd1 O2 Ca1A 132.37(19) . 6_665 ?
Ca1B O2 Ca1A 103.37(19) 2_665 6_665 ?
Ca1A O2 H21 95(3) 2_665 . ?
Cd1 O2 H21 111(3) . . ?
Ca1B O2 H21 114(2) 2_665 . ?
Ca1A O2 H21 111(3) 6_665 . ?
Ca1A O2 H22 143(3) 2_665 . ?
Cd1 O2 H22 89(3) . . ?
Ca1B O2 H22 142(2) 2_665 . ?
Ca1A O2 H22 60(3) 6_665 . ?
H21 O2 H22 104.0(18) . . ?
B1 O11 P1 131.8(3) . . ?
P1 O12 Cd1 125.7(2) . . ?
P1 O12 Ca1A 149.5(2) . . ?
Cd1 O12 Ca1A 84.82(15) . . ?
P1 O13 Cd1 134.2(2) . 6_665 ?
P1 O13 Ca1A 139.6(2) . 6_665 ?
Cd1 O13 Ca1A 84.86(17) 6_665 6_665 ?
B1 O14 P1 130.6(4) 5 . ?
B1 O21 P2 131.2(3) . . ?
B1 O22 P2 131.1(4) . 4 ?
P2 O23 Cd1 125.1(2) . 2_664 ?
P2 O23 Ca1B 150.0(2) . 3_564 ?
Cd1 O23 Ca1B 84.88(15) 2_664 3_564 ?
P2 O24 Cd1 135.1(2) . 5 ?
P2 O24 Ca1B 138.9(2) . 4_455 ?
Cd1 O24 Ca1B 84.95(17) 5 4_455 ?
O14 B1 O22 103.8(3) 5 . ?
O14 B1 O21 112.5(5) 5 . ?
O22 B1 O21 113.7(5) . . ?
O14 B1 O11 113.2(5) 5 . ?
O22 B1 O11 111.4(5) . . ?
O21 B1 O11 102.6(3) . . ?
Ca1B O3 Ca1B 94.3(4) 1_545 6_665 ?
Ca1B O3 Ca1A 35.85(15) 1_545 1_545 ?
Ca1B O3 Ca1A 112.8(3) 6_665 1_545 ?
Ca1B O3 Ca1A 112.8(3) 1_545 6_665 ?
Ca1B O3 Ca1A 35.85(15) 6_665 6_665 ?
Ca1A O3 Ca1A 143.8(4) 1_545 6_665 ?
Ca1B O3 H31 62(9) 1_545 . ?
Ca1B O3 H31 64(8) 6_665 . ?
Ca1A O3 H31 98(9) 1_545 . ?
Ca1A O3 H31 57(10) 6_665 . ?
Ca1B O3 H32 125(10) 1_545 . ?
Ca1B O3 H32 128(10) 6_665 . ?
Ca1A O3 H32 119(10) 1_545 . ?
Ca1A O3 H32 94(9) 6_665 . ?
H31 O3 H32 104.1(19) . . ?
Ca1A O4 Ca1A 95.0(4) 2_665 6_665 ?
Ca1A O4 Ca1B 35.80(15) 2_665 2_665 ?
Ca1A O4 Ca1B 113.3(3) 6_665 2_665 ?
Ca1A O4 Ca1B 113.3(3) 2_665 6_665 ?
Ca1A O4 Ca1B 35.80(15) 6_665 6_665 ?
Ca1B O4 Ca1B 144.2(4) 2_665 6_665 ?
Ca1A O4 H41 117(10) 2_665 . ?
Ca1A O4 H41 95(9) 6_665 . ?
Ca1B O4 H41 85(10) 2_665 . ?
Ca1B O4 H41 110(10) 6_665 . ?
Ca1A O4 H42 58(10) 2_665 . ?
Ca1A O4 H42 152(9) 6_665 . ?
Ca1B O4 H42 50(10) 2_665 . ?
Ca1B O4 H42 143(10) 6_665 . ?
H41 O4 H42 104(2) . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.172

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_MM10_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2533069'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-05-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B1.50 H9 Ca0.75 Mg1.50 O16.50 P3'
_chemical_formula_weight         448.72

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'

_cell_length_a                   9.4505(7)
_cell_length_b                   9.4505(7)
_cell_length_c                   15.7298(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1216.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    35037
_cell_measurement_theta_min      2.489
_cell_measurement_theta_max      29.977

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   0.6848
_exptl_transmission_factor_max   0.7361
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7361
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34942
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         29.973
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2366
_reflns_number_gt                1926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2366
_refine_ls_number_parameters     174
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Mg1 Mg 0.89782(13) 0.44890(16) 0.58336(7) 0.0126(3) Uani 1 1 d . . . . .
Ca1A Ca 0.8891(4) 0.2498(4) 0.74382(17) 0.0202(4) Uani 0.2563(17) 1 d . . P . .
Ca1B Ca 0.7514(4) 0.1108(5) 0.75595(18) 0.0202(4) Uani 0.2437(17) 1 d . . P . .
P1 P 0.82964(11) 0.61300(10) 0.74707(5) 0.0085(2) Uani 1 1 d . . . . .
P2 P 0.78303(11) 0.61304(10) 1.08612(5) 0.0086(2) Uani 1 1 d . . . . .
O1 O 0.7073(3) 0.1955(3) 0.61647(16) 0.0205(6) Uani 1 1 d D . . . .
H11 H 0.601(3) 0.190(5) 0.6117(19) 0.025 Uiso 1 1 d D U . . .
H12 H 0.714(4) 0.166(5) 0.6759(11) 0.025 Uiso 1 1 d D U . . .
O2 O 0.7072(3) 0.5119(3) 0.54972(15) 0.0199(6) Uani 1 1 d D . . . .
H21 H 0.616(3) 0.409(3) 0.5283(19) 0.024 Uiso 1 1 d D U . . .
H22 H 0.668(4) 0.527(4) 0.6059(13) 0.024 Uiso 1 1 d D U . . .
O11 O 0.8193(3) 0.5833(3) 0.84547(13) 0.0105(5) Uani 1 1 d . . . . .
O12 O 0.8588(3) 0.4848(3) 0.70781(14) 0.0162(6) Uani 1 1 d . . . . .
O13 O 0.6817(3) 0.6169(3) 0.71478(14) 0.0149(5) Uani 1 1 d . . . . .
O14 O 0.9782(3) 0.7878(3) 0.73164(14) 0.0112(5) Uani 1 1 d . . . . .
O21 O 0.7644(3) 0.5839(3) 0.98784(12) 0.0106(5) Uani 1 1 d . . . . .
O22 O 0.7873(3) 0.8086(3) 0.89901(13) 0.0103(5) Uani 1 1 d . . . . .
O23 O 0.6260(3) 0.4848(3) 1.12533(14) 0.0160(6) Uani 1 1 d . . . . .
O24 O 0.9357(3) 0.6178(3) 1.11842(14) 0.0142(5) Uani 1 1 d . . . . .
B1 B 0.8494(5) 0.6977(4) 0.9169(2) 0.0090(7) Uani 1 1 d . . . . .
O3 O 0.8513(6) 1.000000 0.666667 0.0661(18) Uani 1 2 d DS T P . .
H31 H 0.766(9) 0.992(11) 0.707(5) 0.079 Uiso 0.5 1 d D U P . .
H32 H 0.838(13) 0.888(6) 0.669(6) 0.079 Uiso 0.5 1 d D U P . .
O4 O 0.8510(6) 0.8510(6) 0.500000 0.0703(18) Uani 1 2 d DS T P . .
H41 H 0.898(12) 0.969(4) 0.487(7) 0.084 Uiso 0.5 1 d D U P . .
H42 H 0.945(8) 0.832(12) 0.492(8) 0.084 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg1 O13 2.041(3) 6_666 ?
Mg1 O24 2.042(3) 5_766 ?
Mg1 O12 2.051(2) . ?
Mg1 O23 2.055(2) 3_664 ?
Mg1 O1 2.222(3) . ?
Mg1 O2 2.226(3) . ?
Mg1 Ca1A 3.125(3) . ?
Mg1 Ca1B 3.135(3) 2_654 ?
Mg1 Ca1B 3.882(4) . ?
Mg1 Ca1A 3.885(3) 2_654 ?
Ca1A Ca1B 1.321(4) . ?
Ca1A O4 2.233(5) 3_665 ?
Ca1A O2 2.434(4) 3_665 ?
Ca1A O12 2.444(4) . ?
Ca1A O13 2.477(4) 6_666 ?
Ca1A O3 2.516(4) 1_545 ?
Ca1A O1 2.520(4) . ?
Ca1A O2 2.705(4) 6_666 ?
Ca1A Ca1A 3.350(6) 5_766 ?
Ca1A Ca1B 3.998(5) 6_556 ?
Ca1A H12 1.79(3) . ?
Ca1A H31 2.19(9) 1_545 ?
Ca1A H32 2.08(11) 6_666 ?
Ca1A H42 2.23(10) 3_665 ?
Ca1B O3 2.225(5) 1_545 ?
Ca1B O1 2.442(4) . ?
Ca1B O23 2.455(4) 2_654 ?
Ca1B O24 2.480(4) 4_547 ?
Ca1B O4 2.507(4) 3_665 ?
Ca1B O2 2.518(4) 3_665 ?
Ca1B O1 2.708(5) 6_556 ?
Ca1B Ca1B 3.344(6) 6_556 ?
Ca1B H12 1.473(14) . ?
Ca1B H31 1.43(7) 1_545 ?
Ca1B H32 2.36(11) 6_666 ?
Ca1B H42 1.95(10) 3_665 ?
P1 O12 1.503(3) . ?
P1 O13 1.505(3) . ?
P1 O14 1.562(2) . ?
P1 O11 1.568(2) . ?
P2 O23 1.501(3) . ?
P2 O24 1.509(3) . ?
P2 O22 1.558(2) 4_557 ?
P2 O21 1.565(2) . ?
O1 H11 0.979(13) . ?
O1 H12 0.986(13) . ?
O2 H21 0.981(13) . ?
O2 H22 0.994(13) . ?
O11 B1 1.486(4) . ?
O14 B1 1.459(4) 5_766 ?
O21 B1 1.477(4) . ?
O22 B1 1.462(4) . ?
O3 H31 0.994(14) . ?
O3 H32 0.998(14) . ?
O4 H41 0.994(14) . ?
O4 H42 0.994(14) . ?

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
O13 Mg1 O24 96.10(11) 6_666 5_766 ?
O13 Mg1 O12 91.25(11) 6_666 . ?
O24 Mg1 O12 100.66(11) 5_766 . ?
O13 Mg1 O23 100.76(10) 6_666 3_664 ?
O24 Mg1 O23 91.28(11) 5_766 3_664 ?
O12 Mg1 O23 162.11(11) . 3_664 ?
O13 Mg1 O1 86.64(11) 6_666 . ?
O24 Mg1 O1 176.89(12) 5_766 . ?
O12 Mg1 O1 80.72(10) . . ?
O23 Mg1 O1 86.74(11) 3_664 . ?
O13 Mg1 O2 177.14(11) 6_666 . ?
O24 Mg1 O2 86.39(12) 5_766 . ?
O12 Mg1 O2 86.92(10) . . ?
O23 Mg1 O2 80.53(10) 3_664 . ?
O1 Mg1 O2 90.90(10) . . ?
O13 Mg1 Ca1A 52.33(9) 6_666 . ?
O24 Mg1 Ca1A 129.98(10) 5_766 . ?
O12 Mg1 Ca1A 51.39(9) . . ?
O23 Mg1 Ca1A 128.11(11) 3_664 . ?
O1 Mg1 Ca1A 53.02(9) . . ?
O2 Mg1 Ca1A 124.90(10) . . ?
O13 Mg1 Ca1B 129.97(10) 6_666 2_654 ?
O24 Mg1 Ca1B 52.19(10) 5_766 2_654 ?
O12 Mg1 Ca1B 127.98(11) . 2_654 ?
O23 Mg1 Ca1B 51.49(10) 3_664 2_654 ?
O1 Mg1 Ca1B 124.79(11) . 2_654 ?
O2 Mg1 Ca1B 52.79(9) . 2_654 ?
Ca1A Mg1 Ca1B 177.40(9) . 2_654 ?
O13 Mg1 Ca1B 64.61(9) 6_666 . ?
O24 Mg1 Ca1B 147.41(9) 5_766 . ?
O12 Mg1 Ca1B 56.58(9) . . ?
O23 Mg1 Ca1B 117.07(10) 3_664 . ?
O1 Mg1 Ca1B 35.49(8) . . ?
O2 Mg1 Ca1B 112.54(9) . . ?
Ca1A Mg1 Ca1B 17.88(7) . . ?
Ca1B Mg1 Ca1B 159.71(8) 2_654 . ?
O13 Mg1 Ca1A 147.42(9) 6_666 2_654 ?
O24 Mg1 Ca1A 64.66(9) 5_766 2_654 ?
O12 Mg1 Ca1A 117.10(10) . 2_654 ?
O23 Mg1 Ca1A 56.46(9) 3_664 2_654 ?
O1 Mg1 Ca1A 112.22(9) . 2_654 ?
O2 Mg1 Ca1A 35.25(8) . 2_654 ?
Ca1A Mg1 Ca1A 159.56(8) . 2_654 ?
Ca1B Mg1 Ca1A 17.94(7) 2_654 2_654 ?
Ca1B Mg1 Ca1A 143.90(7) . 2_654 ?
Ca1B Ca1A O4 85.7(2) . 3_665 ?
Ca1B Ca1A O2 78.1(2) . 3_665 ?
O4 Ca1A O2 76.51(12) 3_665 3_665 ?
Ca1B Ca1A O12 115.6(3) . . ?
O4 Ca1A O12 145.80(19) 3_665 . ?
O2 Ca1A O12 81.92(13) 3_665 . ?
Ca1B Ca1A O13 134.2(2) . 6_666 ?
O4 Ca1A O13 112.37(15) 3_665 6_666 ?
O2 Ca1A O13 145.42(17) 3_665 6_666 ?
O12 Ca1A O13 72.95(11) . 6_666 ?
Ca1B Ca1A O3 62.0(2) . 1_545 ?
O4 Ca1A O3 77.34(17) 3_665 1_545 ?
O2 Ca1A O3 133.34(16) 3_665 1_545 ?
O12 Ca1A O3 135.62(14) . 1_545 ?
O13 Ca1A O3 80.68(12) 6_666 1_545 ?
Ca1B Ca1A O1 71.3(2) . . ?
O4 Ca1A O1 146.3(2) 3_665 . ?
O2 Ca1A O1 120.15(16) 3_665 . ?
O12 Ca1A O1 67.84(11) . . ?
O13 Ca1A O1 71.73(11) 6_666 . ?
O3 Ca1A O1 70.30(14) 1_545 . ?
Ca1B Ca1A O2 155.0(2) . 6_666 ?
O4 Ca1A O2 71.02(14) 3_665 6_666 ?
O2 Ca1A O2 87.48(14) 3_665 6_666 ?
O12 Ca1A O2 81.92(13) . 6_666 ?
O13 Ca1A O2 66.10(11) 6_666 6_666 ?
O3 Ca1A O2 118.94(19) 1_545 6_666 ?
O1 Ca1A O2 133.64(15) . 6_666 ?
Ca1B Ca1A Mg1 115.6(2) . . ?
O4 Ca1A Mg1 152.83(15) 3_665 . ?
O2 Ca1A Mg1 122.57(14) 3_665 . ?
O12 Ca1A Mg1 40.99(7) . . ?
O13 Ca1A Mg1 40.71(7) 6_666 . ?
O3 Ca1A Mg1 97.12(9) 1_545 . ?
O1 Ca1A Mg1 44.79(8) . . ?
O2 Ca1A Mg1 89.45(11) 6_666 . ?
Ca1B Ca1A Ca1A 109.9(2) . 5_766 ?
O4 Ca1A Ca1A 41.39(14) 3_665 5_766 ?
O2 Ca1A Ca1A 52.94(9) 3_665 5_766 ?
O12 Ca1A Ca1A 104.47(9) . 5_766 ?
O13 Ca1A Ca1A 110.75(18) 6_666 5_766 ?
O3 Ca1A Ca1A 118.18(12) 1_545 5_766 ?
O1 Ca1A Ca1A 171.23(12) . 5_766 ?
O2 Ca1A Ca1A 45.88(10) 6_666 5_766 ?
Mg1 Ca1A Ca1A 131.81(12) . 5_766 ?
Ca1B Ca1A Mg1 46.95(18) . 3_665 ?
O4 Ca1A Mg1 83.25(9) 3_665 3_665 ?
O2 Ca1A Mg1 31.86(8) 3_665 3_665 ?
O12 Ca1A Mg1 92.26(11) . 3_665 ?
O13 Ca1A Mg1 164.01(14) 6_666 3_665 ?
O3 Ca1A Mg1 107.17(13) 1_545 3_665 ?
O1 Ca1A Mg1 97.39(12) . 3_665 ?
O2 Ca1A Mg1 118.82(10) 6_666 3_665 ?
Mg1 Ca1A Mg1 123.43(10) . 3_665 ?
Ca1A Ca1A Mg1 78.31(10) 5_766 3_665 ?
Ca1B Ca1A Ca1B 51.71(17) . 6_556 ?
O4 Ca1A Ca1B 104.50(17) 3_665 6_556 ?
O2 Ca1A Ca1B 129.04(15) 3_665 6_556 ?
O12 Ca1A Ca1B 109.70(11) . 6_556 ?
O13 Ca1A Ca1B 82.60(11) 6_666 6_556 ?
O3 Ca1A Ca1B 30.34(14) 1_545 6_556 ?
O1 Ca1A Ca1B 41.88(9) . 6_556 ?
O2 Ca1A Ca1B 142.12(14) 6_666 6_556 ?
Mg1 Ca1A Ca1B 79.14(8) . 6_556 ?
Ca1A Ca1A Ca1B 145.71(7) 5_766 6_556 ?
Mg1 Ca1A Ca1B 97.19(9) 3_665 6_556 ?
Ca1B Ca1A H12 54.0(9) . . ?
O4 Ca1A H12 135.7(11) 3_665 . ?
O2 Ca1A H12 107.6(9) 3_665 . ?
O12 Ca1A H12 76.1(11) . . ?
O13 Ca1A H12 89.3(8) 6_666 . ?
O3 Ca1A H12 68.4(12) 1_545 . ?
O1 Ca1A H12 18.0(8) . . ?
O2 Ca1A H12 151.1(9) 6_666 . ?
Mg1 Ca1A H12 61.6(9) . . ?
Ca1A Ca1A H12 159.4(9) 5_766 . ?
Mg1 Ca1A H12 81.1(8) 3_665 . ?
Ca1B Ca1A H12 38.0(12) 6_556 . ?
Ca1B Ca1A H31 38.9(6) . 1_545 ?
O4 Ca1A H31 78(3) 3_665 1_545 ?
O2 Ca1A H31 113.0(12) 3_665 1_545 ?
O12 Ca1A H31 135(3) . 1_545 ?
O13 Ca1A H31 101.6(12) 6_666 1_545 ?
O3 Ca1A H31 23.1(5) 1_545 1_545 ?
O1 Ca1A H31 68(3) . 1_545 ?
O2 Ca1A H31 137.7(18) 6_666 1_545 ?
Mg1 Ca1A H31 107(2) . 1_545 ?
Ca1A Ca1A H31 118(3) 5_766 1_545 ?
Mg1 Ca1A H31 84.5(7) 3_665 1_545 ?
Ca1B Ca1A H31 28(2) 6_556 1_545 ?
H12 Ca1A H31 59(3) . 1_545 ?
Ca1B Ca1A H32 84.6(9) . 6_666 ?
O4 Ca1A H32 77(2) 3_665 6_666 ?
O2 Ca1A H32 149(2) 3_665 6_666 ?
O12 Ca1A H32 129(2) . 6_666 ?
O13 Ca1A H32 61.2(15) 6_666 6_666 ?
O3 Ca1A H32 22.6(9) 1_545 6_666 ?
O1 Ca1A H32 77(2) . 6_666 ?
O2 Ca1A H32 98.5(12) 6_666 6_666 ?
Mg1 Ca1A H32 88(2) . 6_666 ?
Ca1A Ca1A H32 112(2) 5_766 6_666 ?
Mg1 Ca1A H32 128.9(11) 3_665 6_666 ?
Ca1B Ca1A H32 45.6(16) 6_556 6_666 ?
H12 Ca1A H32 81(2) . 6_666 ?
H31 Ca1A H32 45.7(10) 1_545 6_666 ?
Ca1B Ca1A H42 60.1(7) . 3_665 ?
O4 Ca1A H42 25.7(7) 3_665 3_665 ?
O2 Ca1A H42 76(3) 3_665 3_665 ?
O12 Ca1A H42 158(3) . 3_665 ?
O13 Ca1A H42 127(3) 6_666 3_665 ?
O3 Ca1A H42 64(3) 1_545 3_665 ?
O1 Ca1A H42 124.4(16) . 3_665 ?
O2 Ca1A H42 96.7(8) 6_666 3_665 ?
Mg1 Ca1A H42 161(3) . 3_665 ?
Ca1A Ca1A H42 61.4(18) 5_766 3_665 ?
Mg1 Ca1A H42 69(2) 3_665 3_665 ?
Ca1B Ca1A H42 85(2) 6_556 3_665 ?
H12 Ca1A H42 110.7(15) . 3_665 ?
H31 Ca1A H42 57(3) 1_545 3_665 ?
H32 Ca1A H42 74(4) 6_666 3_665 ?
Ca1A Ca1B O3 86.4(2) . 1_545 ?
Ca1A Ca1B O1 77.8(2) . . ?
O3 Ca1B O1 76.66(13) 1_545 . ?
Ca1A Ca1B O23 114.7(3) . 2_654 ?
O3 Ca1B O23 145.6(2) 1_545 2_654 ?
O1 Ca1B O23 81.66(14) . 2_654 ?
Ca1A Ca1B O24 134.3(2) . 4_547 ?
O3 Ca1B O24 112.54(17) 1_545 4_547 ?
O1 Ca1B O24 145.22(18) . 4_547 ?
O23 Ca1B O24 72.82(11) 2_654 4_547 ?
Ca1A Ca1B O4 62.6(2) . 3_665 ?
O3 Ca1B O4 77.67(17) 1_545 3_665 ?
O1 Ca1B O4 133.67(16) . 3_665 ?
O23 Ca1B O4 135.45(15) 2_654 3_665 ?
O24 Ca1B O4 80.62(12) 4_547 3_665 ?
Ca1A Ca1B O2 71.0(2) . 3_665 ?
O3 Ca1B O2 146.7(2) 1_545 3_665 ?
O1 Ca1B O2 119.88(17) . 3_665 ?
O23 Ca1B O2 67.67(12) 2_654 3_665 ?
O24 Ca1B O2 71.60(11) 4_547 3_665 ?
O4 Ca1B O2 70.32(14) 3_665 3_665 ?
Ca1A Ca1B O1 155.7(2) . 6_556 ?
O3 Ca1B O1 71.23(14) 1_545 6_556 ?
O1 Ca1B O1 87.58(14) . 6_556 ?
O23 Ca1B O1 81.62(13) 2_654 6_556 ?
O24 Ca1B O1 65.97(12) 4_547 6_556 ?
O4 Ca1B O1 119.1(2) 3_665 6_556 ?
O2 Ca1B O1 133.26(15) 3_665 6_556 ?
Ca1A Ca1B Mg1 115.1(2) . 3_665 ?
O3 Ca1B Mg1 152.84(16) 1_545 3_665 ?
O1 Ca1B Mg1 122.24(15) . 3_665 ?
O23 Ca1B Mg1 40.92(7) 2_654 3_665 ?
O24 Ca1B Mg1 40.58(7) 4_547 3_665 ?
O4 Ca1B Mg1 97.03(10) 3_665 3_665 ?
O2 Ca1B Mg1 44.73(8) 3_665 3_665 ?
O1 Ca1B Mg1 89.08(11) 6_556 3_665 ?
Ca1A Ca1B Ca1B 110.2(2) . 6_556 ?
O3 Ca1B Ca1B 41.28(15) 1_545 6_556 ?
O1 Ca1B Ca1B 53.07(10) . 6_556 ?
O23 Ca1B Ca1B 104.41(9) 2_654 6_556 ?
O24 Ca1B Ca1B 110.85(19) 4_547 6_556 ?
O4 Ca1B Ca1B 118.39(13) 3_665 6_556 ?
O2 Ca1B Ca1B 171.02(12) 3_665 6_556 ?
O1 Ca1B Ca1B 46.12(11) 6_556 6_556 ?
Mg1 Ca1B Ca1B 131.70(12) 3_665 6_556 ?
Ca1A Ca1B Mg1 46.56(18) . . ?
O3 Ca1B Mg1 83.42(9) 1_545 . ?
O1 Ca1B Mg1 31.89(8) . . ?
O23 Ca1B Mg1 92.06(12) 2_654 . ?
O24 Ca1B Mg1 163.65(14) 4_547 . ?
O4 Ca1B Mg1 107.36(14) 3_665 . ?
O2 Ca1B Mg1 97.22(13) 3_665 . ?
O1 Ca1B Mg1 118.98(11) 6_556 . ?
Mg1 Ca1B Mg1 123.20(11) 3_665 . ?
Ca1B Ca1B Mg1 78.42(11) 6_556 . ?
Ca1A Ca1B Ca1A 117.5(2) . 6_556 ?
O3 Ca1B Ca1A 34.83(13) 1_545 6_556 ?
O1 Ca1B Ca1A 71.04(10) . 6_556 ?
O23 Ca1B Ca1A 112.47(13) 2_654 6_556 ?
O24 Ca1B Ca1A 97.10(13) 4_547 6_556 ?
O4 Ca1B Ca1A 105.68(18) 3_665 6_556 ?
O2 Ca1B Ca1A 168.35(15) 3_665 6_556 ?
O1 Ca1B Ca1A 38.41(8) 6_556 6_556 ?
Mg1 Ca1B Ca1A 127.36(12) 3_665 6_556 ?
Ca1B Ca1B Ca1A 18.07(7) 6_556 6_556 ?
Mg1 Ca1B Ca1A 94.42(8) . 6_556 ?
Ca1A Ca1B H12 79.5(14) . . ?
O3 Ca1B H12 82.0(13) 1_545 . ?
O1 Ca1B H12 5.6(13) . . ?
O23 Ca1B H12 76.1(12) 2_654 . ?
O24 Ca1B H12 141.6(13) 4_547 . ?
O4 Ca1B H12 137.7(13) 3_665 . ?
O2 Ca1B H12 116.0(15) 3_665 . ?
O1 Ca1B H12 87.8(15) 6_556 . ?
Mg1 Ca1B H12 116.7(13) 3_665 . ?
Ca1B Ca1B H12 56.5(15) 6_556 . ?
Mg1 Ca1B H12 33.0(14) . . ?
Ca1A Ca1B H12 74.5(15) 6_556 . ?
Ca1A Ca1B H31 106(3) . 1_545 ?
O3 Ca1B H31 19(3) 1_545 1_545 ?
O1 Ca1B H31 83(4) . 1_545 ?
O23 Ca1B H31 132(3) 2_654 1_545 ?
O24 Ca1B H31 97(3) 4_547 1_545 ?
O4 Ca1B H31 86(4) 3_665 1_545 ?
O2 Ca1B H31 155(4) 3_665 1_545 ?
O1 Ca1B H31 53(3) 6_556 1_545 ?
Mg1 Ca1B H31 135(3) 3_665 1_545 ?
Ca1B Ca1B H31 34(4) 6_556 1_545 ?
Mg1 Ca1B H31 98(3) . 1_545 ?
Ca1A Ca1B H31 20(4) 6_556 1_545 ?
H12 Ca1B H31 87(4) . 1_545 ?
Ca1A Ca1B H32 61.5(10) . 6_666 ?
O3 Ca1B H32 24.9(10) 1_545 6_666 ?
O1 Ca1B H32 73(2) . 6_666 ?
O23 Ca1B H32 155(2) 2_654 6_666 ?
O24 Ca1B H32 128.9(19) 4_547 6_666 ?
O4 Ca1B H32 67(2) 3_665 6_666 ?
O2 Ca1B H32 126.5(14) 3_665 6_666 ?
O1 Ca1B H32 95.9(11) 6_556 6_666 ?
Mg1 Ca1B H32 164(2) 3_665 6_666 ?
Ca1B Ca1B H32 59.2(15) 6_556 6_666 ?
Mg1 Ca1B H32 67.3(19) . 6_666 ?
Ca1A Ca1B H32 58.3(11) 6_556 6_666 ?
H12 Ca1B H32 79(3) . 6_666 ?
H31 Ca1B H32 44(3) 1_545 6_666 ?
Ca1A Ca1B H42 83.9(14) . 3_665 ?
O3 Ca1B H42 75(3) 1_545 3_665 ?
O1 Ca1B H42 147(3) . 3_665 ?
O23 Ca1B H42 132(3) 2_654 3_665 ?
O24 Ca1B H42 64(3) 4_547 3_665 ?
O4 Ca1B H42 21.5(13) 3_665 3_665 ?
O2 Ca1B H42 79(3) 3_665 3_665 ?
O1 Ca1B H42 98.7(14) 6_556 3_665 ?
Mg1 Ca1B H42 91(3) 3_665 3_665 ?
Ca1B Ca1B H42 110(3) 6_556 3_665 ?
Mg1 Ca1B H42 127(2) . 3_665 ?
Ca1A Ca1B H42 94(3) 6_556 3_665 ?
H12 Ca1B H42 152(3) . 3_665 ?
H31 Ca1B H42 76(5) 1_545 3_665 ?
H32 Ca1B H42 73(4) 6_666 3_665 ?
O12 P1 O13 115.36(15) . . ?
O12 P1 O14 110.99(15) . . ?
O13 P1 O14 106.06(15) . . ?
O12 P1 O11 106.34(13) . . ?
O13 P1 O11 111.24(13) . . ?
O14 P1 O11 106.59(12) . . ?
O23 P2 O24 115.48(15) . . ?
O23 P2 O22 111.11(14) . 4_557 ?
O24 P2 O22 106.11(14) . 4_557 ?
O23 P2 O21 106.57(14) . . ?
O24 P2 O21 111.09(13) . . ?
O22 P2 O21 106.16(12) 4_557 . ?
Mg1 O1 Ca1B 112.63(14) . . ?
Mg1 O1 Ca1A 82.19(12) . . ?
Ca1B O1 Ca1A 30.84(10) . . ?
Mg1 O1 Ca1B 136.82(14) . 6_556 ?
Ca1B O1 Ca1B 80.81(14) . 6_556 ?
Ca1A O1 Ca1B 99.72(12) . 6_556 ?
Mg1 O1 H11 107(2) . . ?
Ca1B O1 H11 112.9(17) . . ?
Ca1A O1 H11 130.4(18) . . ?
Ca1B O1 H11 104(2) 6_556 . ?
Mg1 O1 H12 113(2) . . ?
Ca1B O1 H12 8.4(19) . . ?
Ca1A O1 H12 34(2) . . ?
Ca1B O1 H12 86(2) 6_556 . ?
H11 O1 H12 105.2(17) . . ?
Mg1 O2 Ca1A 112.89(14) . 2_654 ?
Mg1 O2 Ca1B 82.48(12) . 2_654 ?
Ca1A O2 Ca1B 30.89(10) 2_654 2_654 ?
Mg1 O2 Ca1A 136.73(13) . 6_566 ?
Ca1A O2 Ca1A 81.18(13) 2_654 6_566 ?
Ca1B O2 Ca1A 99.82(13) 2_654 6_566 ?
Mg1 O2 H21 104(2) . . ?
Ca1A O2 H21 92(2) 2_654 . ?
Ca1B O2 H21 104.8(18) 2_654 . ?
Ca1A O2 H21 117(2) 6_566 . ?
Mg1 O2 H22 104(2) . . ?
Ca1A O2 H22 135(2) 2_654 . ?
Ca1B O2 H22 148(2) 2_654 . ?
Ca1A O2 H22 54(2) 6_566 . ?
H21 O2 H22 104.0(17) . . ?
B1 O11 P1 130.1(2) . . ?
P1 O12 Mg1 130.23(15) . . ?
P1 O12 Ca1A 142.14(15) . . ?
Mg1 O12 Ca1A 87.62(11) . . ?
P1 O13 Mg1 140.71(14) . 6_566 ?
P1 O13 Ca1A 132.02(16) . 6_566 ?
Mg1 O13 Ca1A 86.96(12) 6_566 6_566 ?
B1 O14 P1 128.4(2) 5_766 . ?
B1 O21 P2 130.2(2) . . ?
B1 O22 P2 129.2(2) . 4_557 ?
P2 O23 Mg1 130.20(15) . 2_655 ?
P2 O23 Ca1B 142.19(15) . 3_665 ?
Mg1 O23 Ca1B 87.59(12) 2_655 3_665 ?
P2 O24 Mg1 140.59(14) . 5_766 ?
P2 O24 Ca1B 131.92(16) . 4_657 ?
Mg1 O24 Ca1B 87.24(13) 5_766 4_657 ?
O14 B1 O22 102.8(2) 5_766 . ?
O14 B1 O21 112.6(3) 5_766 . ?
O22 B1 O21 113.6(3) . . ?
O14 B1 O11 114.4(3) 5_766 . ?
O22 B1 O11 112.1(3) . . ?
O21 B1 O11 101.8(2) . . ?
Ca1B O3 Ca1B 97.4(3) 1_565 6_566 ?
Ca1B O3 Ca1A 31.62(11) 1_565 1_565 ?
Ca1B O3 Ca1A 114.8(3) 6_566 1_565 ?
Ca1B O3 Ca1A 114.8(3) 1_565 6_566 ?
Ca1B O3 Ca1A 31.62(11) 6_566 6_566 ?
Ca1A O3 Ca1A 141.8(3) 1_565 6_566 ?
Ca1B O3 H31 28(5) 1_565 . ?
Ca1B O3 H31 82(6) 6_566 . ?
Ca1A O3 H31 60(5) 1_565 . ?
Ca1A O3 H31 90(6) 6_566 . ?
Ca1B O3 H32 128(5) 1_565 . ?
Ca1B O3 H32 85(7) 6_566 . ?
Ca1A O3 H32 149(6) 1_565 . ?
Ca1A O3 H32 53(7) 6_566 . ?
H31 O3 H32 103.1(19) . . ?
Ca1A O4 Ca1A 97.2(3) 2_654 6_566 ?
Ca1A O4 Ca1B 31.71(11) 2_654 2_654 ?
Ca1A O4 Ca1B 114.9(3) 6_566 2_654 ?
Ca1A O4 Ca1B 114.9(3) 2_654 6_566 ?
Ca1A O4 Ca1B 31.71(11) 6_566 6_566 ?
Ca1B O4 Ca1B 142.1(3) 2_654 6_566 ?
Ca1A O4 H41 129(7) 2_654 . ?
Ca1A O4 H41 114(6) 6_566 . ?
Ca1B O4 H41 129(6) 2_654 . ?
Ca1B O4 H41 83(6) 6_566 . ?
Ca1A O4 H42 77(6) 2_654 . ?
Ca1A O4 H42 134(7) 6_566 . ?
Ca1B O4 H42 46(6) 2_654 . ?
Ca1B O4 H42 158(7) 6_566 . ?
H41 O4 H42 104(2) . . ?

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
O1 H11 O11 0.979(13) 2.539(19) 3.381(3) 144(2) 2_654 yes
O1 H11 O21 0.979(13) 1.836(19) 2.750(4) 154(3) 2_654 yes
O2 H21 O11 0.981(13) 1.791(17) 2.743(4) 163(3) 2_654 yes
O2 H21 O12 0.981(13) 2.56(3) 3.197(3) 122(2) 2_654 yes
O2 H22 O13 0.994(13) 1.889(15) 2.833(3) 157(3) . yes
O3 H31 O1 0.994(14) 2.16(8) 2.899(5) 129(7) 6_566 yes
O3 H32 O13 0.998(14) 2.34(5) 3.232(3) 148(7) . yes
O3 H32 O14 0.998(14) 2.21(8) 2.985(5) 133(9) . yes
O4 H41 O22 0.994(14) 2.02(3) 2.998(5) 167(10) 6_676 yes
O4 H42 O22 0.994(14) 2.34(9) 2.998(5) 123(8) 2_764 yes
O4 H42 O24 0.994(14) 2.38(7) 3.226(3) 142(9) 5_766 yes

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.080

