# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_baznh2p2o6
_database_code_depnum_ccdc_archive 'CCDC 2259477'
loop_
_audit_author_name
_audit_author_address
'Jian-Han Zhang'
;Sanming University
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba4 H6 O18 P6 Zn2'
_chemical_formula_sum            'Ba4 H6 O18 P6 Zn2'
_chemical_formula_weight         1159.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   16.7903(15)
_cell_length_b                   5.3088(4)
_cell_length_c                   11.5314(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1027.86(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9160
_cell_measurement_theta_min      2.9960
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    10.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4199
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  86.00   0.50  156.91    --   20.00  54.00-150.00  314
  2  ω    -27.00  36.00   0.50  156.91    --   20.00  54.00 -90.00  126
  3  ω     65.00  90.00   0.50  156.91    --   20.00  54.00 -90.00   50
  4  ω     -9.00  16.00   0.50  156.91    --   20.00  54.00  90.00   50
  5  ω     32.00  59.00   0.50  156.91    --   20.00  54.00 150.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                859
_reflns_number_total             1174
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1174
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All P(H) groups
2. Restrained distances
 P3-H3
 1.3 with sigma of 0.02
 P1-H1
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.40422(4) 0.250000 0.43224(5) 0.01789(18) Uani 1 2 d S T P . .
Zn1 Zn 0.67145(7) 0.250000 0.06688(9) 0.0169(3) Uani 1 2 d S T P . .
P1 P 0.59973(18) 0.250000 0.3346(2) 0.0208(6) Uani 1 2 d DS T P . .
H1 H 0.673(2) 0.250000 0.373(8) 0.025 Uiso 1 2 d DS U P . .
O1 O 0.6074(6) 0.250000 0.2053(7) 0.068(3) Uani 1 2 d S TU P . .
O2 O 0.5572(4) 0.0156(10) 0.3760(5) 0.0407(17) Uani 1 1 d . . . . .
O4 O 0.6011(4) -0.0146(9) -0.0181(4) 0.0336(14) Uani 1 1 d . . . . .
O6 O 0.7592(3) -0.0065(9) 0.0853(4) 0.0281(13) Uani 1 1 d . . . . .
P2 P 0.61933(17) -0.250000 -0.0878(2) 0.0181(6) Uani 1 2 d S T P . .
P3 P 0.78541(17) -0.250000 0.1463(2) 0.0206(6) Uani 1 2 d DS T P . .
H2 H 0.697(6) -0.250000 -0.114(8) 0.02(3) Uiso 1 2 d S . P . .
H3 H 0.750(5) -0.250000 0.246(4) 0.03(3) Uiso 1 2 d DS . P . .
O3 O 0.5720(5) -0.250000 -0.1996(6) 0.0268(19) Uani 1 2 d S T P . .
O5 O 0.8749(4) -0.250000 0.1615(6) 0.0246(18) Uani 1 2 d S T P . .
Ba2 Ba 0.50279(4) -0.250000 0.17942(5) 0.01882(18) Uani 1 2 d S T 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
Ba1 P1 3.471(3) . ?
Ba1 O2 2.927(6) . ?
Ba1 O2 2.701(5) 4_656 ?
Ba1 O2 2.701(5) 5_656 ?
Ba1 O2 2.927(6) 8_565 ?
Ba1 O6 2.797(5) 6_556 ?
Ba1 O6 2.797(5) 3_455 ?
Ba1 P3 3.4416(19) 6_566 ?
Ba1 P3 3.4416(19) 6_556 ?
Ba1 O3 2.712(7) 5_655 ?
Ba1 O5 2.908(3) 6_556 ?
Ba1 O5 2.908(3) 6_566 ?
Zn1 O1 1.925(8) . ?
Zn1 O4 2.080(5) 8_565 ?
Zn1 O4 2.080(5) . ?
Zn1 O6 2.018(5) . ?
Zn1 O6 2.018(5) 8_565 ?
P1 H1 1.31(2) . ?
P1 O1 1.496(8) . ?
P1 O2 1.512(5) 8_565 ?
P1 O2 1.512(5) . ?
P1 Ba2 3.5911(19) . ?
P1 Ba2 3.5911(19) 1_565 ?
O1 Ba2 3.197(5) 1_565 ?
O1 Ba2 3.197(5) . ?
O2 Ba2 2.822(5) . ?
O4 P2 1.518(5) . ?
O4 Ba2 3.078(6) . ?
O4 Ba2 2.912(5) 5_655 ?
O6 P3 1.536(5) . ?
P2 H2 1.34(10) . ?
P2 O3 1.515(7) . ?
P2 Ba2 3.5165(19) 5_655 ?
P2 Ba2 3.5165(19) 5_645 ?
P2 Ba2 3.650(3) . ?
P3 H3 1.29(2) . ?
P3 O5 1.513(7) . ?
O3 Ba2 2.946(3) 5_645 ?
O3 Ba2 2.946(3) 5_655 ?
O5 Ba2 2.824(7) 6_656 ?

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
O2 Ba1 P1 25.57(10) 8_565 . ?
O2 Ba1 P1 92.23(14) 4_656 . ?
O2 Ba1 P1 92.23(14) 5_656 . ?
O2 Ba1 P1 25.57(10) . . ?
O2 Ba1 O2 62.9(2) 4_656 5_656 ?
O2 Ba1 O2 75.48(19) 5_656 . ?
O2 Ba1 O2 101.13(13) 4_656 . ?
O2 Ba1 O2 101.13(13) 5_656 8_565 ?
O2 Ba1 O2 50.3(2) . 8_565 ?
O2 Ba1 O2 75.48(19) 4_656 8_565 ?
O2 Ba1 O6 121.46(16) 4_656 6_556 ?
O2 Ba1 O6 90.79(15) 4_656 3_455 ?
O2 Ba1 O6 90.79(15) 5_656 6_556 ?
O2 Ba1 O6 121.46(16) 5_656 3_455 ?
O2 Ba1 P3 139.18(14) 5_656 6_566 ?
O2 Ba1 P3 141.10(11) 8_565 6_556 ?
O2 Ba1 P3 87.23(12) 4_656 6_566 ?
O2 Ba1 P3 97.04(11) 8_565 6_566 ?
O2 Ba1 P3 141.10(11) . 6_566 ?
O2 Ba1 P3 139.18(14) 4_656 6_556 ?
O2 Ba1 P3 87.23(12) 5_656 6_556 ?
O2 Ba1 P3 97.04(11) . 6_556 ?
O2 Ba1 O3 140.75(16) 4_656 5_655 ?
O2 Ba1 O3 140.75(16) 5_656 5_655 ?
O2 Ba1 O5 82.44(17) 4_656 6_566 ?
O2 Ba1 O5 145.21(18) 5_656 6_566 ?
O2 Ba1 O5 145.21(18) 4_656 6_556 ?
O2 Ba1 O5 82.44(18) 5_656 6_556 ?
O6 Ba1 P1 143.12(10) 6_556 . ?
O6 Ba1 P1 143.12(10) 3_455 . ?
O6 Ba1 O2 122.75(15) 6_556 . ?
O6 Ba1 O2 162.72(14) 3_455 . ?
O6 Ba1 O2 122.75(15) 3_455 8_565 ?
O6 Ba1 O2 162.72(14) 6_556 8_565 ?
O6 Ba1 O6 58.3(2) 6_556 3_455 ?
O6 Ba1 P3 81.48(11) 6_556 6_566 ?
O6 Ba1 P3 25.96(11) 3_455 6_566 ?
O6 Ba1 P3 25.96(11) 6_556 6_556 ?
O6 Ba1 P3 81.48(11) 3_455 6_556 ?
O6 Ba1 O5 51.79(17) 3_455 6_566 ?
O6 Ba1 O5 51.79(17) 6_556 6_556 ?
O6 Ba1 O5 105.68(17) 3_455 6_556 ?
O6 Ba1 O5 105.68(17) 6_556 6_566 ?
P3 Ba1 P1 117.57(5) 6_566 . ?
P3 Ba1 P1 117.57(5) 6_556 . ?
P3 Ba1 P3 100.93(8) 6_556 6_566 ?
O3 Ba1 P1 62.59(17) 5_655 . ?
O3 Ba1 O2 69.60(18) 5_655 8_565 ?
O3 Ba1 O2 69.60(18) 5_655 . ?
O3 Ba1 O6 93.25(18) 5_655 3_455 ?
O3 Ba1 O6 93.25(18) 5_655 6_556 ?
O3 Ba1 P3 79.93(11) 5_655 6_556 ?
O3 Ba1 P3 79.93(11) 5_655 6_566 ?
O3 Ba1 O5 69.95(14) 5_655 6_556 ?
O3 Ba1 O5 69.95(14) 5_655 6_566 ?
O5 Ba1 P1 92.25(14) 6_566 . ?
O5 Ba1 P1 92.25(14) 6_556 . ?
O5 Ba1 O2 71.22(17) 6_556 . ?
O5 Ba1 O2 71.22(17) 6_566 8_565 ?
O5 Ba1 O2 117.00(17) 6_566 . ?
O5 Ba1 O2 117.00(17) 6_556 8_565 ?
O5 Ba1 P3 25.87(14) 6_556 6_556 ?
O5 Ba1 P3 25.87(14) 6_566 6_566 ?
O5 Ba1 P3 120.54(14) 6_566 6_556 ?
O5 Ba1 P3 120.54(14) 6_556 6_566 ?
O5 Ba1 O5 131.8(3) 6_556 6_566 ?
O1 Zn1 Ba1 123.8(3) . 6_656 ?
O1 Zn1 O4 94.2(3) . 8_565 ?
O1 Zn1 O4 94.2(3) . . ?
O1 Zn1 O6 108.7(2) . . ?
O1 Zn1 O6 108.7(2) . 8_565 ?
O4 Zn1 Ba1 124.68(16) 8_565 6_656 ?
O4 Zn1 Ba1 124.68(16) . 6_656 ?
O4 Zn1 O4 84.9(3) 8_565 . ?
O6 Zn1 Ba1 43.07(15) 8_565 6_656 ?
O6 Zn1 Ba1 43.07(15) . 6_656 ?
O6 Zn1 O4 90.5(2) . . ?
O6 Zn1 O4 156.9(2) . 8_565 ?
O6 Zn1 O4 156.9(2) 8_565 . ?
O6 Zn1 O4 90.5(2) 8_565 8_565 ?
O6 Zn1 O6 84.9(3) . 8_565 ?
Ba1 P1 H1 141(4) . . ?
Ba1 P1 Ba2 74.51(5) . . ?
Ba1 P1 Ba2 74.51(5) . 1_565 ?
O1 P1 Ba1 113.9(4) . . ?
O1 P1 H1 105(4) . . ?
O1 P1 O2 110.8(3) . 8_565 ?
O1 P1 O2 110.8(3) . . ?
O1 P1 Ba2 62.8(2) . 1_565 ?
O1 P1 Ba2 62.8(2) . . ?
O2 P1 Ba1 56.7(3) 8_565 . ?
O2 P1 Ba1 56.7(3) . . ?
O2 P1 H1 110(2) . . ?
O2 P1 H1 110(2) 8_565 . ?
O2 P1 O2 110.8(5) 8_565 . ?
O2 P1 Ba2 123.5(3) 8_565 . ?
O2 P1 Ba2 123.5(3) . 1_565 ?
O2 P1 Ba2 48.3(2) 8_565 1_565 ?
O2 P1 Ba2 48.3(2) . . ?
Ba2 P1 H1 126.4(17) . . ?
Ba2 P1 H1 126.4(17) 1_565 . ?
Ba2 P1 Ba2 95.32(7) 1_565 . ?
Zn1 O1 Ba2 103.27(19) . 1_565 ?
Zn1 O1 Ba2 103.27(19) . . ?
P1 O1 Zn1 150.9(6) . . ?
P1 O1 Ba2 92.6(3) . . ?
P1 O1 Ba2 92.6(3) . 1_565 ?
Ba2 O1 Ba2 112.3(3) 1_565 . ?
Ba1 O2 Ba1 104.52(19) 5_656 . ?
Ba1 O2 Ba2 118.32(19) 5_656 . ?
P1 O2 Ba1 97.7(3) . . ?
P1 O2 Ba1 125.1(3) . 5_656 ?
P1 O2 Ba2 108.1(3) . . ?
Ba2 O2 Ba1 96.10(17) . . ?
Zn1 O4 Ba2 108.4(2) . 5_655 ?
Zn1 O4 Ba2 103.32(19) . . ?
P2 O4 Zn1 133.7(4) . . ?
P2 O4 Ba2 99.6(3) . . ?
P2 O4 Ba2 100.3(3) . 5_655 ?
Ba2 O4 Ba2 110.33(19) 5_655 . ?
Zn1 O6 Ba1 107.4(2) . 6_656 ?
P3 O6 Ba1 101.2(3) . 6_656 ?
P3 O6 Zn1 145.6(3) . . ?
O4 P2 O4 110.9(5) . 8 ?
O4 P2 H2 108.4(19) 8 . ?
O4 P2 H2 108.4(19) . . ?
O4 P2 Ba2 54.5(2) 8 5_645 ?
O4 P2 Ba2 56.2(2) 8 . ?
O4 P2 Ba2 131.5(3) 8 5_655 ?
O4 P2 Ba2 56.2(2) . . ?
O4 P2 Ba2 131.5(3) . 5_645 ?
O4 P2 Ba2 54.5(2) . 5_655 ?
O3 P2 O4 110.2(3) . 8 ?
O3 P2 O4 110.2(3) . . ?
O3 P2 H2 109(4) . . ?
O3 P2 Ba2 55.83(13) . 5_655 ?
O3 P2 Ba2 115.9(3) . . ?
O3 P2 Ba2 55.83(13) . 5_645 ?
Ba2 P2 H2 120.1(19) 5_645 . ?
Ba2 P2 H2 120.1(19) 5_655 . ?
Ba2 P2 H2 135(4) . . ?
Ba2 P2 Ba2 98.02(7) 5_645 5_655 ?
Ba2 P2 Ba2 86.62(6) 5_655 . ?
Ba2 P2 Ba2 86.62(6) 5_645 . ?
Ba1 P3 Ba1 100.93(8) 6_656 6_646 ?
Ba1 P3 H3 120.0(19) 6_646 . ?
Ba1 P3 H3 120.0(19) 6_656 . ?
O6 P3 Ba1 52.9(2) . 6_656 ?
O6 P3 Ba1 52.9(2) 8 6_646 ?
O6 P3 Ba1 134.0(2) 8 6_656 ?
O6 P3 Ba1 134.0(2) . 6_646 ?
O6 P3 O6 114.6(4) . 8 ?
O6 P3 H3 106(2) 8 . ?
O6 P3 H3 106(2) . . ?
O5 P3 Ba1 56.96(12) . 6_656 ?
O5 P3 Ba1 56.96(12) . 6_646 ?
O5 P3 O6 109.7(3) . . ?
O5 P3 O6 109.7(3) . 8 ?
O5 P3 H3 111(4) . . ?
Ba1 O3 Ba2 98.11(14) 5_655 5_655 ?
Ba1 O3 Ba2 98.11(14) 5_655 5_645 ?
P2 O3 Ba1 139.9(4) . 5_655 ?
P2 O3 Ba2 99.00(17) . 5_655 ?
P2 O3 Ba2 99.00(17) . 5_645 ?
Ba2 O3 Ba2 128.6(3) 5_645 5_655 ?
Ba1 O5 Ba1 131.8(3) 6_646 6_656 ?
P3 O5 Ba1 97.17(18) . 6_646 ?
P3 O5 Ba1 97.17(18) . 6_656 ?
P3 O5 Ba2 146.2(4) . 6_656 ?
Ba2 O5 Ba1 96.49(15) 6_656 6_646 ?
Ba2 O5 Ba1 96.49(15) 6_656 6_656 ?
O1 Ba2 O1 112.3(3) 1_545 . ?
O1 Ba2 P2 73.83(15) 1_545 5_645 ?
O1 Ba2 P2 167.20(14) . 5_645 ?
O2 Ba2 O1 99.33(18) 8 . ?
O2 Ba2 O1 48.10(17) . . ?
O2 Ba2 O1 99.33(18) . 1_545 ?
O2 Ba2 O1 48.10(17) 8 1_545 ?
O2 Ba2 O2 60.0(2) 8 . ?
O2 Ba2 O4 102.58(15) . . ?
O2 Ba2 O4 117.80(15) . 5_655 ?
O2 Ba2 O4 102.58(15) 8 8 ?
O2 Ba2 O4 161.53(17) . 4_645 ?
O2 Ba2 O4 128.58(17) . 8 ?
O2 Ba2 O4 128.58(17) 8 . ?
O2 Ba2 O4 161.53(17) 8 5_655 ?
O2 Ba2 O4 117.80(15) 8 4_645 ?
O2 Ba2 P2 143.84(12) . 5_645 ?
O2 Ba2 P2 93.03(12) 8 5_645 ?
O2 Ba2 O3 121.66(16) 8 5_655 ?
O2 Ba2 O3 121.66(16) . 5_645 ?
O2 Ba2 O3 67.93(17) 8 5_645 ?
O2 Ba2 O3 67.93(17) . 5_655 ?
O2 Ba2 O5 74.00(18) . 6_556 ?
O2 Ba2 O5 74.00(18) 8 6_556 ?
O4 Ba2 O1 96.41(17) 8 . ?
O4 Ba2 O1 89.32(18) 4_645 1_545 ?
O4 Ba2 O1 55.76(16) . . ?
O4 Ba2 O1 142.12(17) 4_645 . ?
O4 Ba2 O1 89.32(18) 5_655 . ?
O4 Ba2 O1 55.76(16) 8 1_545 ?
O4 Ba2 O1 96.41(17) . 1_545 ?
O4 Ba2 O1 142.12(17) 5_655 1_545 ?
O4 Ba2 O4 47.92(18) 8 . ?
O4 Ba2 O4 92.54(13) 4_645 . ?
O4 Ba2 O4 57.69(19) 4_645 5_655 ?
O4 Ba2 O4 69.67(19) 5_655 . ?
O4 Ba2 O4 69.67(19) 4_645 8 ?
O4 Ba2 O4 92.54(13) 5_655 8 ?
O4 Ba2 P2 113.39(10) . 5_645 ?
O4 Ba2 P2 79.80(11) 5_655 5_645 ?
O4 Ba2 P2 25.12(10) 4_645 5_645 ?
O4 Ba2 P2 77.52(11) 8 5_645 ?
O4 Ba2 O3 50.24(16) 5_655 5_655 ?
O4 Ba2 O3 103.29(17) 4_645 5_655 ?
O4 Ba2 O3 50.24(16) 4_645 5_645 ?
O4 Ba2 O3 103.29(17) 5_655 5_645 ?
O3 Ba2 O1 58.6(2) 5_655 . ?
O3 Ba2 O1 167.17(19) 5_645 . ?
O3 Ba2 O1 58.6(2) 5_645 1_545 ?
O3 Ba2 O1 167.18(19) 5_655 1_545 ?
O3 Ba2 O4 85.48(16) 5_655 . ?
O3 Ba2 O4 130.77(16) 5_655 8 ?
O3 Ba2 O4 130.77(16) 5_645 . ?
O3 Ba2 O4 85.48(16) 5_645 8 ?
O3 Ba2 P2 117.09(14) 5_655 5_645 ?
O3 Ba2 P2 25.18(13) 5_645 5_645 ?
O3 Ba2 O3 128.6(3) 5_645 5_655 ?
O5 Ba2 O1 110.91(16) 6_556 1_545 ?
O5 Ba2 O1 110.91(16) 6_556 . ?
O5 Ba2 O4 87.69(18) 6_556 5_655 ?
O5 Ba2 O4 152.67(12) 6_556 . ?
O5 Ba2 O4 152.67(12) 6_556 8 ?
O5 Ba2 O4 87.69(18) 6_556 4_645 ?
O5 Ba2 P2 75.63(10) 6_556 5_645 ?
O5 Ba2 O3 67.95(13) 6_556 5_645 ?
O5 Ba2 O3 67.95(13) 6_556 5_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 P1 O1 Zn1 180.000(1) . . . . ?
Ba1 P1 O1 Ba2 -56.23(16) . . . . ?
Ba1 P1 O1 Ba2 56.23(16) . . . 1_565 ?
Ba1 P1 O2 Ba1 -113.9(4) . . . 5_656 ?
Ba1 P1 O2 Ba2 99.0(3) . . . . ?
Ba1 O6 P3 Ba1 -66.4(3) 6_656 . . 6_646 ?
Ba1 O6 P3 O6 -127.7(3) 6_656 . . 8 ?
Ba1 O6 P3 O5 -3.7(4) 6_656 . . . ?
Ba1 P3 O5 Ba1 133.8(3) 6_646 . . 6_656 ?
Ba1 P3 O5 Ba1 -133.8(3) 6_656 . . 6_646 ?
Ba1 P3 O5 Ba2 113.08(16) 6_656 . . 6_656 ?
Ba1 P3 O5 Ba2 -113.08(16) 6_646 . . 6_656 ?
Zn1 O4 P2 O4 105.0(5) . . . 8 ?
Zn1 O4 P2 O3 -132.7(5) . . . . ?
Zn1 O4 P2 Ba2 -128.2(5) . . . 5_655 ?
Zn1 O4 P2 Ba2 165.6(2) . . . 5_645 ?
Zn1 O4 P2 Ba2 119.0(5) . . . . ?
Zn1 O6 P3 Ba1 147.6(4) . . . 6_646 ?
Zn1 O6 P3 Ba1 -146.0(7) . . . 6_656 ?
Zn1 O6 P3 O6 86.3(6) . . . 8 ?
Zn1 O6 P3 O5 -149.7(6) . . . . ?
O1 P1 O2 Ba1 -105.5(4) . . . . ?
O1 P1 O2 Ba1 140.6(4) . . . 5_656 ?
O1 P1 O2 Ba2 -6.5(5) . . . . ?
O2 P1 O1 Zn1 118.3(3) 8_565 . . . ?
O2 P1 O1 Zn1 -118.3(3) . . . . ?
O2 P1 O1 Ba2 -5.5(4) 8_565 . . 1_565 ?
O2 P1 O1 Ba2 -117.9(3) 8_565 . . . ?
O2 P1 O1 Ba2 117.9(3) . . . 1_565 ?
O2 P1 O1 Ba2 5.5(4) . . . . ?
O2 P1 O2 Ba1 -96.0(5) 8_565 . . 5_656 ?
O2 P1 O2 Ba1 17.9(4) 8_565 . . . ?
O2 P1 O2 Ba2 116.9(3) 8_565 . . . ?
O4 P2 O3 Ba1 -118.7(3) 8 . . 5_655 ?
O4 P2 O3 Ba1 118.7(3) . . . 5_655 ?
O4 P2 O3 Ba2 127.2(3) 8 . . 5_655 ?
O4 P2 O3 Ba2 -4.5(4) 8 . . 5_645 ?
O4 P2 O3 Ba2 4.5(4) . . . 5_655 ?
O4 P2 O3 Ba2 -127.2(3) . . . 5_645 ?
O6 P3 O5 Ba1 130.3(2) 8 . . 6_656 ?
O6 P3 O5 Ba1 -3.5(4) 8 . . 6_646 ?
O6 P3 O5 Ba1 3.5(4) . . . 6_656 ?
O6 P3 O5 Ba1 -130.3(2) . . . 6_646 ?
O6 P3 O5 Ba2 116.6(3) . . . 6_656 ?
O6 P3 O5 Ba2 -116.6(3) 8 . . 6_656 ?
Ba2 P1 O1 Zn1 123.77(16) 1_565 . . . ?
Ba2 P1 O1 Zn1 -123.77(16) . . . . ?
Ba2 P1 O1 Ba2 -112.5(3) 1_565 . . . ?
Ba2 P1 O1 Ba2 112.5(3) . . . 1_565 ?
Ba2 P1 O2 Ba1 -35.2(3) 1_565 . . . ?
Ba2 P1 O2 Ba1 -99.0(3) . . . . ?
Ba2 P1 O2 Ba1 -149.0(2) 1_565 . . 5_656 ?
Ba2 P1 O2 Ba1 147.1(5) . . . 5_656 ?
Ba2 P1 O2 Ba2 63.9(3) 1_565 . . . ?
Ba2 O4 P2 O4 -14.0(5) . . . 8 ?
Ba2 O4 P2 O4 -126.8(3) 5_655 . . 8 ?
Ba2 O4 P2 O3 108.3(3) . . . . ?
Ba2 O4 P2 O3 -4.6(4) 5_655 . . . ?
Ba2 O4 P2 Ba2 -66.3(3) 5_655 . . 5_645 ?
Ba2 O4 P2 Ba2 -112.9(3) 5_655 . . . ?
Ba2 O4 P2 Ba2 112.9(3) . . . 5_655 ?
Ba2 O4 P2 Ba2 46.6(3) . . . 5_645 ?
Ba2 P2 O3 Ba1 114.17(18) 5_655 . . 5_655 ?
Ba2 P2 O3 Ba1 180.0 . . . 5_655 ?
Ba2 P2 O3 Ba1 -114.17(18) 5_645 . . 5_655 ?
Ba2 P2 O3 Ba2 131.7(4) 5_645 . . 5_655 ?
Ba2 P2 O3 Ba2 -65.83(18) . . . 5_645 ?
Ba2 P2 O3 Ba2 65.83(18) . . . 5_655 ?
Ba2 P2 O3 Ba2 -131.7(4) 5_655 . . 5_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_exp_712
_database_code_depnum_ccdc_archive 'CCDC 2266713'
loop_
_audit_author_name
_audit_author_address
'Jian-Han Zhang'
;Sanming University
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca2 H4 O12 P4 Zn2'
_chemical_formula_sum            'Ca2 H4 O12 P4 Zn2'
_chemical_formula_weight         530.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P O Ca Cl Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.4232(2)
_cell_length_b                   7.6786(3)
_cell_length_c                   14.1575(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.882(3)
_cell_angle_gamma                90
_cell_volume                     589.24(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9270
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4883
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.424
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  58.00   0.50    3.02    --   20.00  54.00-150.00   52
  2  ω    -74.00 -20.00   0.50    3.02    --   20.00  54.00  90.00  108
  3  ω      4.00  85.00   0.50    3.02    --   20.00  54.00  90.00  162
  4  ω    -69.00  80.00   0.50    3.02    --   20.00  54.00-120.00  298
  5  ω    -74.00 -42.00   0.50    3.02    --   20.00  54.00   0.00   64
  6  ω      6.00  34.00   0.50    3.02    --   20.00  54.00   0.00   56
  7  ω    -71.00 -46.00   0.50    3.02    --   20.00  54.00  30.00   50
  8  ω     67.00  92.00   0.50    3.02    --   20.00  54.00  30.00   50
  9  ω    -66.00 -39.00   0.50    3.02    --   20.00  54.00 150.00   54
 10  ω     18.00  43.00   0.50    3.02    --   20.00  54.00 150.00   50
 11  ω    -30.00  -5.00   0.50    3.02    --   20.00  54.00-150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033482000
_diffrn_orient_matrix_UB_12      0.0922586000
_diffrn_orient_matrix_UB_13      0.0016197000
_diffrn_orient_matrix_UB_21      0.0895573000
_diffrn_orient_matrix_UB_22      0.0038513000
_diffrn_orient_matrix_UB_23      -0.0353359000
_diffrn_orient_matrix_UB_31      -0.0953807000
_diffrn_orient_matrix_UB_32      0.0003599000
_diffrn_orient_matrix_UB_33      -0.0355355000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1455
_reflns_number_total             1684
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.89236(5) 0.10653(4) 0.58563(2) 0.01114(8) Uani 1 1 d . . . . .
Ca1 Ca 0.47263(8) 0.25198(6) 0.23843(3) 0.00879(10) Uani 1 1 d . . . . .
P1 P 1.00726(11) 0.48081(8) 0.70121(4) 0.00851(13) Uani 1 1 d . . . . .
P2 P 0.38996(11) 0.24802(8) 0.48842(4) 0.00946(13) Uani 1 1 d . . . . .
O2 O 1.2074(3) 0.5220(2) 0.77815(12) 0.0123(3) Uani 1 1 d . . . . .
O4 O 0.5622(3) 0.2203(2) 0.57503(12) 0.0131(4) Uani 1 1 d . . . . .
O1 O 0.7487(3) 0.4854(2) 0.73797(13) 0.0147(4) Uani 1 1 d . . . . .
O5 O 0.1679(3) 0.1205(2) 0.48929(12) 0.0140(4) Uani 1 1 d . . . . .
O3 O 1.0769(3) 0.3068(2) 0.65798(12) 0.0138(4) Uani 1 1 d . . . . .
O6 O 0.5234(3) 0.2431(3) 0.39749(12) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.296(4) 0.396(3) 0.5044(17) 0.004(6) Uiso 1 1 d . . . . .
H1 H 1.021(4) 0.602(3) 0.6359(18) 0.005 Uiso 1 1 d . U . . .


_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 Ca1 3.3712(5) 4_566 ?
Zn1 O2 2.1217(17) 2_746 ?
Zn1 O4 1.9932(16) . ?
Zn1 O5 2.0613(17) 3_656 ?
Zn1 O5 2.0587(15) 1_655 ?
Zn1 O3 2.0851(17) . ?
Ca1 P1 3.4612(7) 4_565 ?
Ca1 P1 3.1233(7) 4_465 ?
Ca1 P1 3.4438(7) 3_666 ?
Ca1 P2 3.5532(8) 4_565 ?
Ca1 O2 2.4707(17) 3_766 ?
Ca1 O2 2.6202(17) 4_465 ?
Ca1 O4 2.3889(17) 4_565 ?
Ca1 O1 2.3757(17) 3_666 ?
Ca1 O1 2.3590(17) 4_565 ?
Ca1 O3 2.4387(17) 4_465 ?
Ca1 O6 2.2607(18) . ?
P1 O2 1.5450(18) . ?
P1 O1 1.5123(16) . ?
P1 O3 1.5224(18) . ?
P1 H1 1.32(2) . ?
P2 O4 1.5319(17) . ?
P2 O5 1.5524(17) . ?
P2 O6 1.4978(18) . ?
P2 H2 1.27(2) . ?

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
O2 Zn1 Ca1 46.97(5) 2_746 4_566 ?
O4 Zn1 Ca1 44.22(5) . 4_566 ?
O4 Zn1 O2 86.97(6) . 2_746 ?
O4 Zn1 O5 126.65(7) . 1_655 ?
O4 Zn1 O5 101.84(7) . 3_656 ?
O4 Zn1 O3 97.42(7) . . ?
O5 Zn1 Ca1 120.26(5) 3_656 4_566 ?
O5 Zn1 Ca1 158.17(5) 1_655 4_566 ?
O5 Zn1 O2 146.15(7) 1_655 2_746 ?
O5 Zn1 O2 99.69(7) 3_656 2_746 ?
O5 Zn1 O5 79.02(7) 1_655 3_656 ?
O5 Zn1 O3 86.55(6) 1_655 . ?
O5 Zn1 O3 160.38(6) 3_656 . ?
O3 Zn1 Ca1 76.72(4) . 4_566 ?
O3 Zn1 O2 84.92(7) . 2_746 ?
Zn1 Ca1 P1 58.808(13) 4_565 4_565 ?
Zn1 Ca1 P1 119.930(17) 4_565 3_666 ?
Zn1 Ca1 P2 55.009(13) 4_565 4_565 ?
P1 Ca1 Zn1 129.426(19) 4_465 4_565 ?
P1 Ca1 P1 110.80(2) 4_465 4_565 ?
P1 Ca1 P1 76.691(11) 4_465 3_666 ?
P1 Ca1 P1 171.552(19) 3_666 4_565 ?
P1 Ca1 P2 100.111(19) 3_666 4_565 ?
P1 Ca1 P2 75.943(18) 4_465 4_565 ?
P1 Ca1 P2 85.829(18) 4_565 4_565 ?
O2 Ca1 Zn1 141.58(4) 4_465 4_565 ?
O2 Ca1 Zn1 38.88(4) 3_766 4_565 ?
O2 Ca1 P1 98.28(4) 3_766 3_666 ?
O2 Ca1 P1 29.58(4) 4_465 4_465 ?
O2 Ca1 P1 75.75(4) 3_766 4_565 ?
O2 Ca1 P1 94.96(4) 4_465 4_565 ?
O2 Ca1 P1 162.20(4) 3_766 4_465 ?
O2 Ca1 P1 90.03(4) 4_465 3_666 ?
O2 Ca1 P2 99.30(4) 4_465 4_565 ?
O2 Ca1 P2 88.36(4) 3_766 4_565 ?
O2 Ca1 O2 167.58(4) 3_766 4_465 ?
O4 Ca1 Zn1 35.58(4) 4_565 4_565 ?
O4 Ca1 P1 94.40(4) 4_565 4_465 ?
O4 Ca1 P1 72.58(4) 4_565 4_565 ?
O4 Ca1 P1 111.50(5) 4_565 3_666 ?
O4 Ca1 P2 19.68(4) 4_565 4_565 ?
O4 Ca1 O2 114.21(6) 4_565 4_465 ?
O4 Ca1 O2 71.31(6) 4_565 3_766 ?
O4 Ca1 O3 76.60(6) 4_565 4_465 ?
O1 Ca1 Zn1 78.78(4) 4_565 4_565 ?
O1 Ca1 Zn1 99.88(4) 3_666 4_565 ?
O1 Ca1 P1 161.07(5) 4_565 3_666 ?
O1 Ca1 P1 152.79(4) 3_666 4_565 ?
O1 Ca1 P1 21.57(4) 3_666 3_666 ?
O1 Ca1 P1 95.76(4) 3_666 4_465 ?
O1 Ca1 P1 93.82(4) 4_565 4_465 ?
O1 Ca1 P1 20.88(4) 4_565 4_565 ?
O1 Ca1 P2 95.30(5) 3_666 4_565 ?
O1 Ca1 P2 93.25(5) 4_565 4_565 ?
O1 Ca1 O2 74.51(5) 4_565 4_465 ?
O1 Ca1 O2 111.59(6) 3_666 4_465 ?
O1 Ca1 O2 95.44(6) 4_565 3_766 ?
O1 Ca1 O2 77.11(6) 3_666 3_766 ?
O1 Ca1 O4 85.24(6) 4_565 4_565 ?
O1 Ca1 O4 100.38(6) 3_666 4_565 ?
O1 Ca1 O1 168.47(4) 4_565 3_666 ?
O1 Ca1 O3 77.40(6) 3_666 4_465 ?
O1 Ca1 O3 113.87(6) 4_565 4_465 ?
O3 Ca1 Zn1 111.25(4) 4_465 4_565 ?
O3 Ca1 P1 124.21(5) 4_465 4_565 ?
O3 Ca1 P1 28.52(4) 4_465 4_465 ?
O3 Ca1 P1 64.24(4) 4_465 3_666 ?
O3 Ca1 P2 56.94(4) 4_465 4_565 ?
O3 Ca1 O2 134.09(6) 4_465 3_766 ?
O3 Ca1 O2 58.04(5) 4_465 4_465 ?
O6 Ca1 Zn1 125.89(5) . 4_565 ?
O6 Ca1 P1 102.83(5) . 4_465 ?
O6 Ca1 P1 93.49(5) . 4_565 ?
O6 Ca1 P1 80.74(5) . 3_666 ?
O6 Ca1 P2 178.25(5) . 4_565 ?
O6 Ca1 O2 79.15(6) . 4_465 ?
O6 Ca1 O2 93.03(6) . 3_766 ?
O6 Ca1 O4 160.96(6) . 4_565 ?
O6 Ca1 O1 85.57(7) . 4_565 ?
O6 Ca1 O1 86.05(7) . 3_666 ?
O6 Ca1 O3 122.42(6) . 4_465 ?
Ca1 P1 Ca1 156.90(2) 4_566 3_766 ?
Ca1 P1 Ca1 155.81(2) 4_666 3_666 ?
Ca1 P1 Ca1 101.293(19) 3_666 3_766 ?
Ca1 P1 Ca1 68.052(11) 3_666 4_566 ?
Ca1 P1 Ca1 70.168(12) 4_666 3_766 ?
Ca1 P1 Ca1 110.80(2) 4_666 4_566 ?
Ca1 P1 H1 79.2(10) 3_666 . ?
Ca1 P1 H1 122.7(11) 4_566 . ?
Ca1 P1 H1 117.4(10) 4_666 . ?
Ca1 P1 H1 72.5(11) 3_766 . ?
O2 P1 Ca1 35.12(6) . 3_766 ?
O2 P1 Ca1 102.83(7) . 3_666 ?
O2 P1 Ca1 56.86(6) . 4_666 ?
O2 P1 Ca1 124.82(7) . 4_566 ?
O2 P1 H1 107.2(11) . . ?
O1 P1 Ca1 129.69(7) . 3_766 ?
O1 P1 Ca1 35.28(7) . 3_666 ?
O1 P1 Ca1 135.13(7) . 4_666 ?
O1 P1 Ca1 33.77(7) . 4_566 ?
O1 P1 O2 112.98(9) . . ?
O1 P1 O3 113.82(10) . . ?
O1 P1 H1 107.4(10) . . ?
O3 P1 Ca1 80.09(6) . 4_566 ?
O3 P1 Ca1 49.90(6) . 4_666 ?
O3 P1 Ca1 145.29(7) . 3_666 ?
O3 P1 Ca1 113.36(6) . 3_766 ?
O3 P1 O2 106.59(9) . . ?
O3 P1 H1 108.6(11) . . ?
Ca1 P2 H2 82.0(11) 4_566 . ?
O4 P2 Ca1 31.67(6) . 4_566 ?
O4 P2 O5 111.03(10) . . ?
O4 P2 H2 102.7(11) . . ?
O5 P2 Ca1 93.71(7) . 4_566 ?
O5 P2 H2 104.3(10) . . ?
O6 P2 Ca1 143.85(8) . 4_566 ?
O6 P2 O4 112.66(10) . . ?
O6 P2 O5 112.81(10) . . ?
O6 P2 H2 112.6(10) . . ?
Zn1 O2 Ca1 126.78(7) 2_756 4_666 ?
Zn1 O2 Ca1 94.15(6) 2_756 3_766 ?
Ca1 O2 Ca1 98.70(5) 3_766 4_666 ?
P1 O2 Zn1 120.62(9) . 2_756 ?
P1 O2 Ca1 93.56(8) . 4_666 ?
P1 O2 Ca1 123.80(9) . 3_766 ?
Zn1 O4 Ca1 100.19(7) . 4_566 ?
P2 O4 Zn1 130.09(10) . . ?
P2 O4 Ca1 128.65(9) . 4_566 ?
Ca1 O1 Ca1 109.39(6) 4_566 3_666 ?
P1 O1 Ca1 123.15(10) . 3_666 ?
P1 O1 Ca1 125.35(10) . 4_566 ?
Zn1 O5 Zn1 100.98(7) 1_455 3_656 ?
P2 O5 Zn1 129.73(9) . 3_656 ?
P2 O5 Zn1 128.20(10) . 1_455 ?
Zn1 O3 Ca1 119.59(8) . 4_666 ?
P1 O3 Zn1 136.34(10) . . ?
P1 O3 Ca1 101.58(8) . 4_666 ?
P2 O6 Ca1 143.99(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 P1 O2 Zn1 -137.22(12) 4_666 . . 2_756 ?
Ca1 P1 O2 Zn1 -43.65(13) 4_566 . . 2_756 ?
Ca1 P1 O2 Zn1 28.38(11) 3_666 . . 2_756 ?
Ca1 P1 O2 Zn1 119.83(16) 3_766 . . 2_756 ?
Ca1 P1 O2 Ca1 93.57(6) 4_566 . . 4_666 ?
Ca1 P1 O2 Ca1 165.60(3) 3_666 . . 4_666 ?
Ca1 P1 O2 Ca1 -91.45(9) 3_666 . . 3_766 ?
Ca1 P1 O2 Ca1 -102.95(10) 3_766 . . 4_666 ?
Ca1 P1 O2 Ca1 -163.48(5) 4_566 . . 3_766 ?
Ca1 P1 O2 Ca1 102.95(10) 4_666 . . 3_766 ?
Ca1 P1 O1 Ca1 -53.36(16) 4_666 . . 4_566 ?
Ca1 P1 O1 Ca1 161.7(2) 3_666 . . 4_566 ?
Ca1 P1 O1 Ca1 -155.41(6) 3_766 . . 4_566 ?
Ca1 P1 O1 Ca1 144.96(6) 4_666 . . 3_666 ?
Ca1 P1 O1 Ca1 -161.7(2) 4_566 . . 3_666 ?
Ca1 P1 O1 Ca1 42.91(15) 3_766 . . 3_666 ?
Ca1 P1 O3 Zn1 160.87(19) 4_666 . . . ?
Ca1 P1 O3 Zn1 32.67(13) 4_566 . . . ?
Ca1 P1 O3 Zn1 -166.99(11) 3_766 . . . ?
Ca1 P1 O3 Zn1 9.4(2) 3_666 . . . ?
Ca1 P1 O3 Ca1 -128.19(7) 4_566 . . 4_666 ?
Ca1 P1 O3 Ca1 -151.47(7) 3_666 . . 4_666 ?
Ca1 P1 O3 Ca1 32.14(9) 3_766 . . 4_666 ?
Ca1 P2 O4 Zn1 165.8(2) 4_566 . . . ?
Ca1 P2 O5 Zn1 -129.09(12) 4_566 . . 3_656 ?
Ca1 P2 O5 Zn1 36.62(12) 4_566 . . 1_455 ?
Ca1 P2 O6 Ca1 -177.04(9) 4_566 . . . ?
O2 P1 O1 Ca1 -118.79(12) . . . 4_566 ?
O2 P1 O1 Ca1 79.53(13) . . . 3_666 ?
O2 P1 O3 Zn1 156.23(14) . . . . ?
O2 P1 O3 Ca1 -4.63(10) . . . 4_666 ?
O4 P2 O5 Zn1 63.90(15) . . . 1_455 ?
O4 P2 O5 Zn1 -101.81(14) . . . 3_656 ?
O4 P2 O6 Ca1 175.66(17) . . . . ?
O1 P1 O2 Zn1 -7.24(14) . . . 2_756 ?
O1 P1 O2 Ca1 -127.07(11) . . . 3_766 ?
O1 P1 O2 Ca1 129.97(8) . . . 4_666 ?
O1 P1 O3 Zn1 31.00(19) . . . . ?
O1 P1 O3 Ca1 -129.87(9) . . . 4_666 ?
O5 P2 O4 Zn1 105.20(14) . . . . ?
O5 P2 O4 Ca1 -60.57(14) . . . 4_566 ?
O5 P2 O6 Ca1 49.0(2) . . . . ?
O3 P1 O2 Zn1 -132.99(11) . . . 2_756 ?
O3 P1 O2 Ca1 4.23(9) . . . 4_666 ?
O3 P1 O2 Ca1 107.18(11) . . . 3_766 ?
O3 P1 O1 Ca1 -158.71(11) . . . 3_666 ?
O3 P1 O1 Ca1 2.97(16) . . . 4_566 ?
O6 P2 O4 Zn1 -22.43(18) . . . . ?
O6 P2 O4 Ca1 171.79(11) . . . 4_566 ?
O6 P2 O5 Zn1 -168.55(12) . . . 1_455 ?
O6 P2 O5 Zn1 25.74(18) . . . 3_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.868
