# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2154205'
loop_
_audit_author_name
_audit_author_address
'Xinmei Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca H8 O14 P2 V2'
_chemical_formula_sum            'Ca H8 O14 P2 V2'
_chemical_formula_weight         435.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
V V 0.3005 0.5294 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.3369(5)
_cell_length_b                   6.3410(5)
_cell_length_c                   6.5675(6)
_cell_angle_alpha                85.841(7)
_cell_angle_beta                 73.143(7)
_cell_angle_gamma                89.946(6)
_cell_volume                     251.84(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9720
_cell_measurement_theta_min      3.1920
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10713
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  62.00   1.00    1.00    --  -11.59  57.00  30.00  102
  2  ω    -85.00  17.00   1.00    1.00    --  -11.59 -57.00-120.00  102
  3  ω    -20.00  29.00   1.00    1.00    --  -11.59 -99.00  30.00   49
  4  ω     34.00  99.00   1.00    1.00    --   11.74-178.00-120.00   65
  5  ω    -21.00  80.00   1.00    1.00    --   11.74  77.00  90.00  101
  6  ω     35.00 101.00   1.00    1.00    --   11.74 178.00   0.00   66
  7  ω     10.00  43.00   1.00    1.00    --   11.74 -77.00 -60.00   33
  8  ω     -3.00  72.00   1.00    1.00    --   11.74  37.00  60.00   75
  9  ω     17.00  52.00   1.00    1.00    --   11.74 -99.00 120.00   35
 10  ω     20.00  74.00   1.00    1.00    --   11.74  37.00-150.00   54
 11  ω    -35.00  -8.00   1.00    1.00    --   11.74 -77.00 -60.00   27
 12  ω    -66.00 -41.00   1.00    1.00    --  -11.59 122.00 136.46   25
 13  ω    -87.00 -38.00   1.00    1.00    --  -11.59 153.00-105.69   49
 14  ω   -100.00  77.00   1.00    1.00    --  -11.59   0.00-180.00  177
 15  ω   -100.00  77.00   1.00    1.00    --  -11.59   0.00-150.00  177
 16  ω   -100.00  77.00   1.00    1.00    --  -11.59   0.00-120.00  177
 17  ω   -100.00  77.00   1.00    1.00    --  -11.59   0.00 -90.00  177
 18  ω    -60.00  15.00   1.00    1.00    --   11.74 -57.00 -90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000370000
_diffrn_orient_matrix_UB_12      -0.0350138000
_diffrn_orient_matrix_UB_13      0.1050440000
_diffrn_orient_matrix_UB_21      -0.0089584000
_diffrn_orient_matrix_UB_22      0.1060536000
_diffrn_orient_matrix_UB_23      0.0287024000
_diffrn_orient_matrix_UB_31      -0.1166387000
_diffrn_orient_matrix_UB_32      -0.0105231000
_diffrn_orient_matrix_UB_33      0.0308228000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                2379
_reflns_number_total             2444
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.434
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Flack x determined using 1057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+0.9695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O9(H9B,H9A), O12(H12B,H12A), O13(H13A,H13B), O14(H14A,H14B)
;
_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
V1 V 0.28917(17) 1.10136(16) 0.43650(17) 0.0042(3) Uani 1 1 d . . . . .
V2 V -0.14320(17) 0.61007(16) 0.25359(16) 0.0039(3) Uani 1 1 d . . . . .
Ca1 Ca -0.1814(3) 1.3041(2) 0.8115(2) 0.0080(3) Uani 1 1 d . . . . .
P1 P 0.3215(3) 0.6101(3) 0.3499(3) 0.0037(4) Uani 1 1 d . . . . .
P2 P 0.8204(3) 1.1091(3) 0.3364(3) 0.0037(4) Uani 1 1 d . . . . .
O1 O 0.5844(9) 1.0786(8) 0.4854(9) 0.0061(10) Uani 1 1 d . . . . .
O2 O 0.8939(9) 0.9222(8) 0.1994(9) 0.0062(10) Uani 1 1 d . . . . .
O3 O 0.2867(8) 0.4079(8) 0.5000(8) 0.0050(10) Uani 1 1 d . . . . .
O4 O 0.5606(8) 0.6421(9) 0.2112(9) 0.0066(10) Uani 1 1 d . . . . .
O5 O 0.8414(9) 1.3057(8) 0.1777(8) 0.0066(11) Uani 1 1 d . . . . .
O6 O 0.9631(9) 1.1342(9) 0.4884(9) 0.0064(10) Uani 1 1 d . . . . .
O7 O 0.2482(9) 0.7883(8) 0.5004(9) 0.0062(10) Uani 1 1 d . . . . .
O8 O 0.1855(9) 0.5991(9) 0.1900(9) 0.0057(10) Uani 1 1 d . . . . .
O9 O 0.1619(9) 1.1026(9) 0.8146(9) 0.0065(10) Uani 1 1 d . U . . .
H9B H 0.213795 1.211152 0.845764 0.010 Uiso 1 1 d R U . . .
H9A H 0.147235 0.985952 0.893624 0.010 Uiso 1 1 d R U . . .
O10 O -0.2043(9) 0.5672(9) 0.5083(9) 0.0064(11) Uani 1 1 d . . . . .
O11 O 0.3614(9) 1.1134(9) 0.1840(9) 0.0073(11) Uani 1 1 d . . . . .
O12 O -0.5518(9) 1.4150(8) 0.8483(8) 0.0061(10) Uani 1 1 d . . . . .
H12B H -0.480357 1.457506 0.718240 0.009 Uiso 1 1 d R U . . .
H12A H -0.631597 1.515336 0.921590 0.009 Uiso 1 1 d R U . . .
O13 O -0.3407(9) 0.9458(8) 0.8521(9) 0.0102(11) Uani 1 1 d . . . . .
H13A H -0.399250 0.932177 0.747605 0.015 Uiso 1 1 d R U . . .
H13B H -0.448530 0.931547 0.965495 0.015 Uiso 1 1 d R U . . .
O14 O -0.0530(9) 0.6450(8) -0.1257(8) 0.0077(10) Uani 1 1 d . . . . .
H14A H -0.114953 0.748465 -0.173182 0.012 Uiso 1 1 d R U . . .
H14B H 0.083967 0.667015 -0.185862 0.012 Uiso 1 1 d R 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
V1 Ca1 3.5782(19) . ?
V1 O1 1.992(5) . ?
V1 O3 2.016(5) 1_565 ?
V1 O6 2.007(6) 1_455 ?
V1 O7 2.000(6) . ?
V1 O9 2.378(6) . ?
V1 O11 1.584(6) . ?
V2 Ca1 3.6713(19) 1_544 ?
V2 O2 1.987(6) 1_455 ?
V2 O4 1.984(5) 1_455 ?
V2 O5 2.037(5) 1_445 ?
V2 O8 2.004(5) . ?
V2 O10 1.606(6) . ?
V2 O14 2.382(5) . ?
Ca1 P2 3.436(3) 1_455 ?
Ca1 O3 3.116(6) 1_565 ?
Ca1 O5 2.452(6) 1_456 ?
Ca1 O6 2.388(6) 1_455 ?
Ca1 O9 2.526(6) . ?
Ca1 H9B 2.6410 . ?
Ca1 O10 2.541(6) 1_565 ?
Ca1 O12 2.399(6) . ?
Ca1 H12B 2.3438 . ?
Ca1 O13 2.452(5) . ?
Ca1 O14 2.415(5) 1_566 ?
P1 O3 1.535(5) . ?
P1 O4 1.529(6) . ?
P1 O7 1.538(6) . ?
P1 O8 1.545(6) . ?
P2 O1 1.535(6) . ?
P2 O2 1.530(6) . ?
P2 O5 1.546(5) . ?
P2 O6 1.545(6) . ?
O9 H9B 0.8270 . ?
O9 H9A 0.8613 . ?
O12 H12B 0.8660 . ?
O12 H12A 0.8916 . ?
O13 H13A 0.8789 . ?
O13 H13B 0.8513 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?

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
O1 V1 Ca1 123.26(16) . . ?
O1 V1 O3 88.7(2) . 1_565 ?
O1 V1 O6 161.5(2) . 1_455 ?
O1 V1 O7 88.8(2) . . ?
O1 V1 O9 83.5(2) . . ?
O3 V1 Ca1 60.24(16) 1_565 . ?
O3 V1 O9 74.2(2) 1_565 . ?
O6 V1 Ca1 39.22(16) 1_455 . ?
O6 V1 O3 84.6(2) 1_455 1_565 ?
O6 V1 O9 78.1(2) 1_455 . ?
O7 V1 Ca1 102.95(16) . . ?
O7 V1 O3 157.1(2) . 1_565 ?
O7 V1 O6 90.7(2) . 1_455 ?
O7 V1 O9 82.8(2) . . ?
O9 V1 Ca1 44.80(13) . . ?
O11 V1 Ca1 131.2(2) . . ?
O11 V1 O1 99.6(3) . . ?
O11 V1 O3 103.0(3) . 1_565 ?
O11 V1 O6 98.7(3) . 1_455 ?
O11 V1 O7 99.9(3) . . ?
O11 V1 O9 175.9(2) . . ?
O2 V2 Ca1 117.80(16) 1_455 1_544 ?
O2 V2 O5 156.4(2) 1_455 1_445 ?
O2 V2 O8 87.1(2) 1_455 . ?
O2 V2 O14 79.4(2) 1_455 . ?
O4 V2 Ca1 70.18(17) 1_455 1_544 ?
O4 V2 O2 87.3(2) 1_455 1_455 ?
O4 V2 O5 86.5(2) 1_455 1_445 ?
O4 V2 O8 160.7(2) 1_455 . ?
O4 V2 O14 78.6(2) 1_455 . ?
O5 V2 Ca1 39.04(15) 1_445 1_544 ?
O5 V2 O14 77.1(2) 1_445 . ?
O8 V2 Ca1 96.33(16) . 1_544 ?
O8 V2 O5 91.3(2) . 1_445 ?
O8 V2 O14 82.2(2) . . ?
O10 V2 Ca1 135.5(2) . 1_544 ?
O10 V2 O2 105.0(3) . 1_455 ?
O10 V2 O4 101.6(3) . 1_455 ?
O10 V2 O5 98.5(2) . 1_445 ?
O10 V2 O8 97.7(3) . . ?
O10 V2 O14 175.6(2) . . ?
O14 V2 Ca1 40.40(13) . 1_544 ?
V1 Ca1 V2 123.22(5) . 1_566 ?
V1 Ca1 H9B 49.3 . . ?
V1 Ca1 H12B 123.9 . . ?
V2 Ca1 H9B 77.2 1_566 . ?
V2 Ca1 H12B 102.6 1_566 . ?
P2 Ca1 V1 54.66(4) 1_455 . ?
P2 Ca1 V2 168.60(6) 1_455 1_566 ?
P2 Ca1 H9B 103.4 1_455 . ?
P2 Ca1 H12B 73.9 1_455 . ?
O3 Ca1 V1 34.18(10) 1_565 . ?
O3 Ca1 V2 98.72(11) 1_565 1_566 ?
O3 Ca1 P2 74.03(11) 1_565 1_455 ?
O3 Ca1 H9B 49.1 1_565 . ?
O3 Ca1 H12B 116.9 1_565 . ?
O5 Ca1 V1 115.34(14) 1_456 . ?
O5 Ca1 V2 31.56(13) 1_456 1_566 ?
O5 Ca1 P2 158.87(14) 1_456 1_455 ?
O5 Ca1 O3 108.21(17) 1_456 1_565 ?
O5 Ca1 O9 74.60(18) 1_456 . ?
O5 Ca1 H9B 66.8 1_456 . ?
O5 Ca1 O10 138.82(19) 1_456 1_565 ?
O5 Ca1 H12B 120.5 1_456 . ?
O5 Ca1 O13 95.90(19) 1_456 . ?
O6 Ca1 V1 32.10(13) 1_455 . ?
O6 Ca1 V2 154.75(15) 1_455 1_566 ?
O6 Ca1 P2 22.87(14) 1_455 1_455 ?
O6 Ca1 O3 57.14(16) 1_455 1_565 ?
O6 Ca1 O5 142.1(2) 1_455 1_456 ?
O6 Ca1 O9 68.77(19) 1_455 . ?
O6 Ca1 H9B 80.5 1_455 . ?
O6 Ca1 O10 73.17(19) 1_455 1_565 ?
O6 Ca1 O12 110.81(19) 1_455 . ?
O6 Ca1 H12B 95.9 1_455 . ?
O6 Ca1 O13 70.28(19) 1_455 . ?
O6 Ca1 O14 123.9(2) 1_455 1_566 ?
O9 Ca1 V1 41.56(13) . . ?
O9 Ca1 V2 92.00(13) . 1_566 ?
O9 Ca1 P2 90.93(14) . 1_455 ?
O9 Ca1 O3 55.25(16) . 1_565 ?
O9 Ca1 H9B 18.2 . . ?
O9 Ca1 O10 123.61(18) . 1_565 ?
O9 Ca1 H12B 164.7 . . ?
H9B Ca1 H12B 165.0 . . ?
O10 Ca1 V1 86.20(13) 1_565 . ?
O10 Ca1 V2 107.28(13) 1_565 1_566 ?
O10 Ca1 P2 62.17(13) 1_565 1_455 ?
O10 Ca1 O3 69.46(16) 1_565 1_565 ?
O10 Ca1 H9B 117.8 1_565 . ?
O10 Ca1 H12B 47.6 1_565 . ?
O12 Ca1 V1 141.91(13) . . ?
O12 Ca1 V2 91.85(13) . 1_566 ?
O12 Ca1 P2 87.94(13) . 1_455 ?
O12 Ca1 O3 137.23(16) . 1_565 ?
O12 Ca1 O5 102.33(18) . 1_456 ?
O12 Ca1 O9 165.92(17) . . ?
O12 Ca1 H9B 168.7 . . ?
O12 Ca1 O10 67.82(17) . 1_565 ?
O12 Ca1 H12B 21.0 . . ?
O12 Ca1 O13 84.51(18) . . ?
O12 Ca1 O14 94.55(18) . 1_566 ?
O13 Ca1 V1 86.20(13) . . ?
O13 Ca1 V2 124.92(14) . 1_566 ?
O13 Ca1 P2 66.41(14) . 1_455 ?
O13 Ca1 O3 120.38(17) . 1_565 ?
O13 Ca1 O9 82.18(18) . . ?
O13 Ca1 H9B 99.4 . . ?
O13 Ca1 O10 121.38(19) . 1_565 ?
O13 Ca1 H12B 93.0 . . ?
O14 Ca1 V1 103.47(14) 1_566 . ?
O14 Ca1 V2 39.74(13) 1_566 1_566 ?
O14 Ca1 P2 128.92(14) 1_566 1_455 ?
O14 Ca1 O3 70.03(16) 1_566 1_565 ?
O14 Ca1 O5 69.28(18) 1_566 1_456 ?
O14 Ca1 O9 97.06(19) 1_566 . ?
O14 Ca1 H9B 78.9 1_566 . ?
O14 Ca1 O10 71.78(18) 1_566 1_565 ?
O14 Ca1 H12B 91.3 1_566 . ?
O14 Ca1 O13 164.65(19) 1_566 . ?
O3 P1 O7 104.2(3) . . ?
O3 P1 O8 110.8(3) . . ?
O4 P1 O3 112.6(3) . . ?
O4 P1 O7 111.9(3) . . ?
O4 P1 O8 104.9(3) . . ?
O7 P1 O8 112.6(3) . . ?
O1 P2 Ca1 73.3(2) . 1_655 ?
O1 P2 O5 111.5(3) . . ?
O1 P2 O6 104.3(3) . . ?
O2 P2 Ca1 143.1(2) . 1_655 ?
O2 P2 O1 112.4(3) . . ?
O2 P2 O5 105.8(3) . . ?
O2 P2 O6 111.4(3) . . ?
O5 P2 Ca1 105.3(2) . 1_655 ?
O6 P2 Ca1 36.9(2) . 1_655 ?
O6 P2 O5 111.5(3) . . ?
P2 O1 V1 132.8(3) . . ?
P2 O2 V2 134.3(3) . 1_655 ?
V1 O3 Ca1 85.58(18) 1_545 1_545 ?
P1 O3 V1 130.5(3) . 1_545 ?
P1 O3 Ca1 118.8(3) . 1_545 ?
P1 O4 V2 136.3(4) . 1_655 ?
V2 O5 Ca1 109.4(2) 1_665 1_654 ?
P2 O5 V2 124.6(3) . 1_665 ?
P2 O5 Ca1 125.6(3) . 1_654 ?
V1 O6 Ca1 108.7(2) 1_655 1_655 ?
P2 O6 V1 129.8(3) . 1_655 ?
P2 O6 Ca1 120.2(3) . 1_655 ?
P1 O7 V1 129.3(3) . . ?
P1 O8 V2 127.3(3) . . ?
V1 O9 Ca1 93.65(19) . . ?
V1 O9 H9B 106.6 . . ?
V1 O9 H9A 120.4 . . ?
Ca1 O9 H9B 88.7 . . ?
Ca1 O9 H9A 118.2 . . ?
H9B O9 H9A 121.7 . . ?
V2 O10 Ca1 144.8(3) . 1_545 ?
Ca1 O12 H12B 75.9 . . ?
Ca1 O12 H12A 131.6 . . ?
H12B O12 H12A 113.7 . . ?
Ca1 O13 H13A 108.2 . . ?
Ca1 O13 H13B 109.6 . . ?
H13A O13 H13B 105.0 . . ?
V2 O14 Ca1 99.9(2) . 1_544 ?
V2 O14 H14A 113.5 . . ?
V2 O14 H14B 112.9 . . ?
Ca1 O14 H14A 113.5 1_544 . ?
Ca1 O14 H14B 112.9 1_544 . ?
H14A O14 H14B 104.5 . . ?

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
O9 H9B O12 0.83 1.97 2.751(7) 156.1 1_655 yes
O9 H9A O2 0.86 2.19 2.770(7) 124.7 1_456 yes
O12 H12B O10 0.87 1.98 2.758(8) 149.4 1_565 yes
O12 H12A O8 0.89 1.92 2.717(8) 148.0 1_466 yes
O13 H13A O1 0.88 1.93 2.665(8) 140.7 1_455 yes
O13 H13B O11 0.85 2.02 2.718(8) 138.9 1_456 yes
O14 H14A O13 0.85 1.88 2.663(7) 152.7 1_554 yes
O14 H14B O7 0.85 2.11 2.732(8) 129.7 1_554 yes

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 V2 O10 Ca1 45.1(6) 1_544 . . 1_545 ?
Ca1 P2 O1 V1 142.9(5) 1_655 . . . ?
Ca1 P2 O2 V2 51.0(7) 1_655 . . 1_655 ?
Ca1 P2 O5 V2 -1.2(4) 1_655 . . 1_665 ?
Ca1 P2 O5 Ca1 -173.7(3) 1_655 . . 1_654 ?
Ca1 P2 O6 V1 -165.2(7) 1_655 . . 1_655 ?
O1 P2 O2 V2 -40.7(6) . . . 1_655 ?
O1 P2 O5 V2 76.5(4) . . . 1_665 ?
O1 P2 O5 Ca1 -96.0(4) . . . 1_654 ?
O1 P2 O6 V1 161.2(4) . . . 1_655 ?
O1 P2 O6 Ca1 -33.6(4) . . . 1_655 ?
O2 V2 O10 Ca1 -151.1(5) 1_455 . . 1_545 ?
O2 P2 O1 V1 -75.9(5) . . . . ?
O2 P2 O5 V2 -161.0(3) . . . 1_665 ?
O2 P2 O5 Ca1 26.5(4) . . . 1_654 ?
O2 P2 O6 V1 39.7(5) . . . 1_655 ?
O2 P2 O6 Ca1 -155.1(3) . . . 1_655 ?
O3 P1 O4 V2 -42.0(6) . . . 1_655 ?
O3 P1 O7 V1 168.5(4) . . . . ?
O3 P1 O8 V2 69.8(5) . . . . ?
O4 V2 O10 Ca1 118.6(5) 1_455 . . 1_545 ?
O4 P1 O3 V1 -70.8(5) . . . 1_545 ?
O4 P1 O3 Ca1 178.5(3) . . . 1_545 ?
O4 P1 O7 V1 46.6(5) . . . . ?
O4 P1 O8 V2 -168.4(4) . . . . ?
O5 V2 O10 Ca1 30.4(5) 1_445 . . 1_545 ?
O5 P2 O1 V1 42.7(5) . . . . ?
O5 P2 O2 V2 -162.6(4) . . . 1_655 ?
O5 P2 O6 V1 -78.3(5) . . . 1_655 ?
O5 P2 O6 Ca1 86.9(4) . . . 1_655 ?
O6 P2 O1 V1 163.2(4) . . . . ?
O6 P2 O2 V2 76.0(5) . . . 1_655 ?
O6 P2 O5 V2 -39.6(5) . . . 1_665 ?
O6 P2 O5 Ca1 147.9(3) . . . 1_654 ?
O7 P1 O3 V1 167.7(4) . . . 1_545 ?
O7 P1 O3 Ca1 57.1(3) . . . 1_545 ?
O7 P1 O4 V2 75.0(6) . . . 1_655 ?
O7 P1 O8 V2 -46.4(5) . . . . ?
O8 V2 O10 Ca1 -62.1(5) . . . 1_545 ?
O8 P1 O3 V1 46.4(5) . . . 1_545 ?
O8 P1 O3 Ca1 -64.3(4) . . . 1_545 ?
O8 P1 O4 V2 -162.6(5) . . . 1_655 ?
O8 P1 O7 V1 -71.4(5) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_ba
_database_code_depnum_ccdc_archive 'CCDC 2154401'
loop_
_audit_author_name
_audit_author_address
'Xinmei Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba H8 O14 P2 V2'
_chemical_formula_sum            'Ba H8 O14 P2 V2'
_chemical_formula_weight         533.22
_chemical_absolute_configuration ad
_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'
V V 0.3005 0.5294 '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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   6.3867(8)
_cell_length_b                   12.7855(16)
_cell_length_c                   6.3889(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.1650(10)
_cell_angle_gamma                90
_cell_volume                     521.70(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.338
_cell_measurement_theta_min      3.187
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    5.877
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0370 before and 0.0275 after correction.
The Ratio of minimum to maximum transmission is 0.9158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.394
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3164
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.385
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.830
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                1848
_reflns_number_total             2123
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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         0.503
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       0.0065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77(4)
 0.23(4)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3.a Riding coordinates:
 O2(H2a,H2b), O6(H6a,H6b), O13(H13a,H13b), O14(H14a,H14b)
;
_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
Ba1 Ba 0.64638(17) 0.74962(8) 0.91099(16) 0.01177(14) Uani 1 1 d . . . . .
V1 V 0.2540(2) 0.95582(11) 0.6849(2) 0.0060(4) Uani 1 1 d . . . . .
V2 V 0.8677(2) 0.54449(11) 0.5150(2) 0.0053(4) Uani 1 1 d . . . . .
P1 P 0.7573(3) 1.00015(16) 0.6851(3) 0.0053(5) Uani 1 1 d . . . . .
P2 P 0.8645(3) 0.49658(17) 0.0176(3) 0.0054(5) Uani 1 1 d . . . . .
O1 O 0.6780(11) 0.4201(5) 0.0030(10) 0.0103(13) Uani 1 1 d . . . . .
O2 O 0.8435(14) 0.7286(7) 0.5198(15) 0.016(2) Uani 1 1 d . . . . .
H2A H 0.961277 0.759319 0.512591 0.024 Uiso 1 1 d R U . . .
H2B H 0.773037 0.753729 0.418621 0.024 Uiso 1 1 d R U . . .
O3 O 1.0599(10) 0.4275(5) 0.0328(12) 0.0095(14) Uani 1 1 d . . . . .
O4 O 0.7763(11) 1.0703(5) 0.4922(10) 0.0083(14) Uani 1 1 d . . . . .
O5 O 0.8743(13) 0.5683(6) -0.1748(11) 0.0091(16) Uani 1 1 d . . . . .
O6 O 0.251(2) 0.7668(8) 0.7171(19) 0.011(2) Uani 1 1 d . . . . .
H6A H 0.149632 0.767763 0.810941 0.016 Uiso 1 1 d R U . . .
H6B H 0.271272 0.712403 0.647001 0.016 Uiso 1 1 d R U . . .
O7 O 0.5630(12) 0.9283(6) 0.6732(13) 0.0103(17) Uani 1 1 d . . . . .
O8 O 0.8451(12) 0.5707(5) 0.2048(11) 0.0109(14) Uani 1 1 d . . . . .
O9 O 0.9459(11) 0.9252(5) 0.7062(11) 0.0104(14) Uani 1 1 d . . . . .
O10 O 0.7441(11) 1.0755(5) 0.8727(10) 0.0099(14) Uani 1 1 d . . . . .
O11 O 0.2497(15) 1.0804(7) 0.6744(13) 0.015(2) Uani 1 1 d . . . . .
O12 O 0.8812(14) 0.4197(7) 0.5102(14) 0.015(2) Uani 1 1 d . . . . .
O13 O 1.046(2) 0.7494(13) 1.078(2) 0.018(3) Uani 1 1 d . . . . .
H13A H 1.046998 0.795661 1.177414 0.028 Uiso 1 1 d R U . . .
H13B H 1.047238 0.688071 1.129154 0.028 Uiso 1 1 d R U . . .
O14 O 0.4892(16) 0.7559(8) 1.3060(15) 0.017(2) Uani 1 1 d . . . . .
H14A H 0.467615 0.698421 1.371129 0.025 Uiso 1 1 d R U . . .
H14B H 0.391645 0.801331 1.311789 0.025 Uiso 1 1 d R 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
Ba1 V1 3.9111(17) . ?
Ba1 P2 3.587(2) 1_556 ?
Ba1 O2 2.815(9) . ?
Ba1 O5 2.793(7) 1_556 ?
Ba1 O6 2.816(14) . ?
Ba1 H6B 2.9643 . ?
Ba1 O7 2.794(8) . ?
Ba1 O8 3.218(7) 1_556 ?
Ba1 O9 3.229(7) . ?
Ba1 O11 2.825(9) 2_575 ?
Ba1 O12 2.822(9) 2_465 ?
Ba1 O13 2.765(14) . ?
Ba1 O14 2.720(10) . ?
V1 O4 1.996(7) 2_475 ?
V1 O6 2.426(10) . ?
V1 O7 2.006(8) . ?
V1 O9 2.011(7) 1_455 ?
V1 O10 2.035(7) 2_474 ?
V1 O11 1.595(8) . ?
V2 O1 2.035(7) 2_565 ?
V2 O2 2.359(10) . ?
V2 O3 2.001(7) 2_465 ?
V2 O5 2.005(7) 1_556 ?
V2 O8 2.015(7) . ?
V2 O12 1.598(9) . ?
P1 O4 1.529(7) . ?
P1 O7 1.546(8) . ?
P1 O9 1.544(7) . ?
P1 O10 1.541(7) . ?
P2 O1 1.543(7) . ?
P2 O3 1.532(7) . ?
P2 O5 1.535(7) . ?
P2 O8 1.531(7) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O6 H6A 0.8854 . ?
O6 H6B 0.8372 . ?
O13 H13A 0.8687 . ?
O13 H13B 0.8499 . ?
O14 H14A 0.8558 . ?
O14 H14B 0.8528 . ?

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
V1 Ba1 H6B 51.8 . . ?
P2 Ba1 V1 157.85(5) 1_556 . ?
P2 Ba1 H6B 106.0 1_556 . ?
O2 Ba1 V1 91.40(18) . . ?
O2 Ba1 P2 84.71(19) . 1_556 ?
O2 Ba1 O6 91.1(3) . . ?
O2 Ba1 H6B 80.9 . . ?
O2 Ba1 O8 105.9(2) . 1_556 ?
O2 Ba1 O9 55.9(2) . . ?
O2 Ba1 O11 119.9(3) . 2_575 ?
O2 Ba1 O12 113.3(3) . 2_465 ?
O5 Ba1 V1 145.17(15) 1_556 . ?
O5 Ba1 P2 23.96(15) 1_556 1_556 ?
O5 Ba1 O2 60.8(2) 1_556 . ?
O5 Ba1 O6 116.4(3) 1_556 . ?
O5 Ba1 H6B 100.1 1_556 . ?
O5 Ba1 O7 132.1(2) 1_556 . ?
O5 Ba1 O8 47.11(19) 1_556 1_556 ?
O5 Ba1 O9 100.8(2) 1_556 . ?
O5 Ba1 O11 129.4(3) 1_556 2_575 ?
O5 Ba1 O12 73.8(2) 1_556 2_465 ?
O6 Ba1 V1 38.1(2) . . ?
O6 Ba1 P2 120.1(2) . 1_556 ?
O6 Ba1 H6B 16.4 . . ?
O6 Ba1 O8 131.6(3) . 1_556 ?
O6 Ba1 O9 107.4(3) . . ?
O6 Ba1 O11 114.2(3) . 2_575 ?
O6 Ba1 O12 67.7(3) . 2_465 ?
O7 Ba1 V1 29.20(16) . . ?
O7 Ba1 P2 156.07(17) . 1_556 ?
O7 Ba1 O2 71.4(3) . . ?
O7 Ba1 O6 61.8(3) . . ?
O7 Ba1 H6B 70.7 . . ?
O7 Ba1 O8 166.6(2) . 1_556 ?
O7 Ba1 O9 47.42(19) . . ?
O7 Ba1 O11 74.9(2) . 2_575 ?
O7 Ba1 O12 129.5(3) . 2_465 ?
O8 Ba1 V1 161.07(14) 1_556 . ?
O8 Ba1 P2 25.26(13) 1_556 1_556 ?
O8 Ba1 H6B 122.3 1_556 . ?
O8 Ba1 O9 119.85(18) 1_556 . ?
O9 Ba1 V1 76.19(13) . . ?
O9 Ba1 P2 118.29(13) . 1_556 ?
O9 Ba1 H6B 111.1 . . ?
O11 Ba1 V1 81.4(2) 2_575 . ?
O11 Ba1 P2 119.4(2) 2_575 1_556 ?
O11 Ba1 H6B 130.5 2_575 . ?
O11 Ba1 O8 96.2(2) 2_575 1_556 ?
O11 Ba1 O9 64.5(2) 2_575 . ?
O12 Ba1 V1 102.47(19) 2_465 . ?
O12 Ba1 P2 59.88(19) 2_465 1_556 ?
O12 Ba1 H6B 61.3 2_465 . ?
O12 Ba1 O8 63.9(2) 2_465 1_556 ?
O12 Ba1 O9 168.8(2) 2_465 . ?
O12 Ba1 O11 126.6(3) 2_465 2_575 ?
O13 Ba1 V1 137.2(3) . . ?
O13 Ba1 P2 64.4(3) . 1_556 ?
O13 Ba1 O2 85.8(3) . . ?
O13 Ba1 O5 66.0(4) . 1_556 ?
O13 Ba1 O6 174.4(4) . . ?
O13 Ba1 H6B 164.4 . . ?
O13 Ba1 O7 112.6(4) . . ?
O13 Ba1 O8 54.0(3) . 1_556 ?
O13 Ba1 O9 67.0(3) . . ?
O13 Ba1 O11 63.7(4) . 2_575 ?
O13 Ba1 O12 117.8(4) . 2_465 ?
O14 Ba1 V1 94.9(2) . . ?
O14 Ba1 P2 89.7(2) . 1_556 ?
O14 Ba1 O2 173.7(3) . . ?
O14 Ba1 O5 113.6(3) . 1_556 ?
O14 Ba1 O6 94.2(3) . . ?
O14 Ba1 H6B 103.5 . . ?
O14 Ba1 O7 114.2(3) . . ?
O14 Ba1 O8 68.0(2) . 1_556 ?
O14 Ba1 O9 125.2(2) . . ?
O14 Ba1 O11 60.7(3) . 2_575 ?
O14 Ba1 O12 65.9(3) . 2_465 ?
O14 Ba1 O13 89.2(4) . . ?
O4 V1 Ba1 58.7(2) 2_475 . ?
O4 V1 O6 75.6(3) 2_475 . ?
O4 V1 O7 86.6(3) 2_475 . ?
O4 V1 O9 88.2(3) 2_475 1_455 ?
O4 V1 O10 158.9(3) 2_475 2_474 ?
O6 V1 Ba1 45.7(3) . . ?
O7 V1 Ba1 42.8(2) . . ?
O7 V1 O6 80.5(4) . . ?
O7 V1 O9 158.6(3) . 1_455 ?
O7 V1 O10 87.5(3) . 2_474 ?
O9 V1 Ba1 118.0(2) 1_455 . ?
O9 V1 O6 78.1(4) 1_455 . ?
O9 V1 O10 90.0(3) 1_455 2_474 ?
O10 V1 Ba1 104.3(2) 2_474 . ?
O10 V1 O6 83.5(3) 2_474 . ?
O11 V1 Ba1 134.4(4) . . ?
O11 V1 O4 102.1(4) . 2_475 ?
O11 V1 O6 177.2(4) . . ?
O11 V1 O7 101.0(4) . . ?
O11 V1 O9 100.4(4) . 1_455 ?
O11 V1 O10 98.9(4) . 2_474 ?
O1 V2 Ba1 103.24(19) 2_565 . ?
O1 V2 O2 80.9(3) 2_565 . ?
O2 V2 Ba1 45.5(2) . . ?
O3 V2 Ba1 59.1(2) 2_465 . ?
O3 V2 O1 156.8(3) 2_465 2_565 ?
O3 V2 O2 75.9(3) 2_465 . ?
O3 V2 O5 86.3(3) 2_465 1_556 ?
O3 V2 O8 87.6(3) 2_465 . ?
O5 V2 Ba1 42.7(2) 1_556 . ?
O5 V2 O1 89.2(3) 1_556 2_565 ?
O5 V2 O2 80.6(3) 1_556 . ?
O5 V2 O8 161.5(3) 1_556 . ?
O8 V2 Ba1 120.0(2) . . ?
O8 V2 O1 89.6(3) . 2_565 ?
O8 V2 O2 80.9(3) . . ?
O12 V2 Ba1 134.6(3) . . ?
O12 V2 O1 99.7(4) . 2_565 ?
O12 V2 O2 179.3(5) . . ?
O12 V2 O3 103.5(4) . 2_465 ?
O12 V2 O5 99.8(4) . 1_556 ?
O12 V2 O8 98.7(4) . . ?
O4 P1 O7 112.0(4) . . ?
O4 P1 O9 111.7(4) . . ?
O4 P1 O10 105.4(4) . . ?
O9 P1 O7 105.1(4) . . ?
O10 P1 O7 111.4(4) . . ?
O10 P1 O9 111.4(4) . . ?
O1 P2 Ba1 105.1(3) . 1_554 ?
O3 P2 Ba1 148.0(3) . 1_554 ?
O3 P2 O1 105.5(4) . . ?
O3 P2 O5 111.1(4) . . ?
O5 P2 Ba1 47.6(3) . 1_554 ?
O5 P2 O1 111.3(4) . . ?
O8 P2 Ba1 63.8(3) . 1_554 ?
O8 P2 O1 112.0(4) . . ?
O8 P2 O3 112.0(4) . . ?
O8 P2 O5 105.0(4) . . ?
P2 O1 V2 127.5(4) . 2_464 ?
Ba1 O2 H2A 113.7 . . ?
Ba1 O2 H2B 113.7 . . ?
V2 O2 Ba1 97.8(3) . . ?
V2 O2 H2A 113.8 . . ?
V2 O2 H2B 113.7 . . ?
H2A O2 H2B 104.5 . . ?
P2 O3 V2 133.9(4) . 2_564 ?
P1 O4 V1 133.6(4) . 2_574 ?
V2 O5 Ba1 108.1(3) 1_554 1_554 ?
P2 O5 Ba1 108.4(4) . 1_554 ?
P2 O5 V2 134.4(4) . 1_554 ?
Ba1 O6 H6A 111.2 . . ?
Ba1 O6 H6B 91.9 . . ?
V1 O6 Ba1 96.2(4) . . ?
V1 O6 H6A 92.8 . . ?
V1 O6 H6B 141.4 . . ?
H6A O6 H6B 119.1 . . ?
V1 O7 Ba1 108.0(3) . . ?
P1 O7 Ba1 107.9(4) . . ?
P1 O7 V1 133.1(5) . . ?
V2 O8 Ba1 136.0(3) . 1_554 ?
P2 O8 Ba1 91.0(3) . 1_554 ?
P2 O8 V2 131.3(4) . . ?
V1 O9 Ba1 138.0(3) 1_655 . ?
P1 O9 Ba1 90.2(3) . . ?
P1 O9 V1 129.5(4) . 1_655 ?
P1 O10 V1 129.6(4) . 2_575 ?
V1 O11 Ba1 142.9(5) . 2_474 ?
V2 O12 Ba1 143.4(5) . 2_564 ?
Ba1 O13 H13A 106.5 . . ?
Ba1 O13 H13B 98.9 . . ?
H13A O13 H13B 110.2 . . ?
Ba1 O14 H14A 119.1 . . ?
Ba1 O14 H14B 109.4 . . ?
H14A O14 H14B 116.4 . . ?

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 V1 O11 Ba1 139.7(6) . . . 2_474 ?
Ba1 V2 O12 Ba1 -137.8(5) . . . 2_564 ?
Ba1 P2 O1 V2 -17.7(5) 1_554 . . 2_464 ?
Ba1 P2 O3 V2 6.9(11) 1_554 . . 2_564 ?
Ba1 P2 O5 V2 -141.7(9) 1_554 . . 1_554 ?
Ba1 P2 O8 V2 166.4(7) 1_554 . . . ?
O1 V2 O12 Ba1 -18.2(8) 2_565 . . 2_564 ?
O1 P2 O3 V2 169.4(6) . . . 2_564 ?
O1 P2 O5 Ba1 91.3(4) . . . 1_554 ?
O1 P2 O5 V2 -50.4(8) . . . 1_554 ?
O1 P2 O8 Ba1 -96.5(3) . . . 1_554 ?
O1 P2 O8 V2 69.8(7) . . . . ?
O3 V2 O12 Ba1 162.5(7) 2_465 . . 2_564 ?
O3 P2 O1 V2 171.8(5) . . . 2_464 ?
O3 P2 O5 Ba1 -151.5(3) . . . 1_554 ?
O3 P2 O5 V2 66.9(8) . . . 1_554 ?
O3 P2 O8 Ba1 145.1(3) . . . 1_554 ?
O3 P2 O8 V2 -48.5(7) . . . . ?
O4 V1 O11 Ba1 -162.6(7) 2_475 . . 2_474 ?
O4 P1 O7 Ba1 153.1(3) . . . . ?
O4 P1 O7 V1 -68.5(7) . . . . ?
O4 P1 O9 Ba1 -147.2(3) . . . . ?
O4 P1 O9 V1 47.5(6) . . . 1_655 ?
O4 P1 O10 V1 -171.2(5) . . . 2_575 ?
O5 V2 O12 Ba1 -109.0(7) 1_556 . . 2_564 ?
O5 P2 O1 V2 -67.6(6) . . . 2_464 ?
O5 P2 O3 V2 48.6(7) . . . 2_564 ?
O5 P2 O8 Ba1 24.4(4) . . . 1_554 ?
O5 P2 O8 V2 -169.2(6) . . . . ?
O7 V1 O11 Ba1 108.6(8) . . . 2_474 ?
O7 P1 O4 V1 -46.7(7) . . . 2_574 ?
O7 P1 O9 Ba1 -25.6(4) . . . . ?
O7 P1 O9 V1 169.2(5) . . . 1_655 ?
O7 P1 O10 V1 67.2(7) . . . 2_575 ?
O8 V2 O12 Ba1 72.9(9) . . . 2_564 ?
O8 P2 O1 V2 49.7(6) . . . 2_464 ?
O8 P2 O3 V2 -68.5(7) . . . 2_564 ?
O8 P2 O5 Ba1 -30.1(5) . . . 1_554 ?
O8 P2 O5 V2 -171.8(6) . . . 1_554 ?
O9 V1 O11 Ba1 -72.3(8) 1_455 . . 2_474 ?
O9 P1 O4 V1 71.0(7) . . . 2_574 ?
O9 P1 O7 Ba1 31.6(5) . . . . ?
O9 P1 O7 V1 170.0(6) . . . . ?
O9 P1 O10 V1 -49.9(6) . . . 2_575 ?
O10 V1 O11 Ba1 19.4(8) 2_474 . . 2_474 ?
O10 P1 O4 V1 -167.9(6) . . . 2_574 ?
O10 P1 O7 Ba1 -89.2(4) . . . . ?
O10 P1 O7 V1 49.2(8) . . . . ?
O10 P1 O9 Ba1 95.2(3) . . . . ?
O10 P1 O9 V1 -70.0(6) . . . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.77(4)
2 0.23(4)

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2154400'
loop_
_audit_author_name
_audit_author_address
'Xinmei Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'H8 O14 P2 Sr V2'
_chemical_formula_sum            'H8 O14 P2 Sr V2'
_chemical_formula_weight         483.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.0039(3)
_cell_length_b                   8.9895(3)
_cell_length_c                   12.7798(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.406(3)
_cell_angle_gamma                90
_cell_volume                     1017.39(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36
_cell_measurement_temperature    297
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    7.423
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4090
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.514
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.573
_reflns_number_gt                2007
_reflns_number_total             2053
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.640
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.456(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.544(11)
 0.456(11)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Sr1-H11A \\sim Sr1-H11B
 with sigma of 0.02
 Sr1-H12A \\sim Sr1-H12B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
;
_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
Sr1 Sr 0.23960(8) 0.80940(6) 0.38429(7) 0.00675(14) Uani 1 1 d D . . . .
V1 V 0.35917(11) 0.89280(12) 0.08652(9) 0.0046(3) Uani 1 1 d . . . . .
V2 V -0.11461(10) 0.88775(13) 0.17663(9) 0.0042(3) Uani 1 1 d . . . . .
P1 P 0.12340(19) 0.85730(17) 0.63129(18) 0.0044(3) Uani 1 1 d . . . . .
P2 P 0.1233(2) 0.64301(17) 0.12904(18) 0.0048(3) Uani 1 1 d . . . . .
O1 O 0.2419(5) 0.7692(5) 0.7098(4) 0.0061(10) Uani 1 1 d . U . . .
O2 O 0.1975(5) 0.9511(5) 0.5540(4) 0.0053(9) Uani 1 1 d . U . . .
O3 O 0.0426(5) 0.9538(5) 0.7022(4) 0.0062(10) Uani 1 1 d . . . . .
O4 O 0.0144(5) 0.7537(5) 0.5593(4) 0.0071(10) Uani 1 1 d . . . . .
O5 O 0.2353(5) 0.5413(5) 0.2002(4) 0.0060(9) Uani 1 1 d . . . . .
O6 O -0.0033(5) 0.5557(5) 0.0590(4) 0.0064(10) Uani 1 1 d . . . . .
O7 O 0.2025(5) 0.7309(5) 0.0504(4) 0.0061(10) Uani 1 1 d . . . . .
O8 O 0.0615(5) 0.7464(5) 0.2064(4) 0.0060(9) Uani 1 1 d . U . . .
O9 O -0.1508(5) 0.8736(5) 0.0499(4) 0.0100(12) Uani 1 1 d . . . . .
O10 O 0.3758(5) 0.8879(5) 0.2135(4) 0.0074(11) Uani 1 1 d . . . . .
O11 O 0.1237(5) 0.5407(5) 0.3806(4) 0.0090(10) Uani 1 1 d . . . . .
H11A H 0.180395 0.518504 0.336090 0.014 Uiso 1 1 d DR U . . .
H11B H 0.151825 0.498114 0.440310 0.014 Uiso 1 1 d DR U . . .
O12 O 0.4925(5) 0.6889(5) 0.3821(5) 0.0104(11) Uani 1 1 d . . . . .
H12A H 0.565247 0.704007 0.433480 0.016 Uiso 1 1 d DR U . . .
H12B H 0.531927 0.696807 0.326710 0.016 Uiso 1 1 d DR U . . .
O13 O 0.3343(5) 1.0861(5) 0.3971(4) 0.0078(10) Uani 1 1 d . . . . .
H13A H 0.418346 1.096167 0.376057 0.012 Uiso 1 1 d R U . . .
H13B H 0.268886 1.147857 0.363287 0.012 Uiso 1 1 d R U . . .
O14 O -0.0512(5) 0.8967(5) 0.3621(4) 0.0062(10) Uani 1 1 d . U . . .
H14A H -0.103290 0.833481 0.391530 0.009 Uiso 1 1 d R U . . .
H14B H -0.058080 0.983551 0.386580 0.009 Uiso 1 1 d R 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
Sr1 V1 3.7417(13) 2_575 ?
Sr1 P1 3.527(2) . ?
Sr1 P2 3.569(2) . ?
Sr1 O2 2.601(5) . ?
Sr1 O6 3.154(5) 4_565 ?
Sr1 O8 2.597(5) . ?
Sr1 O9 2.721(5) 4_565 ?
Sr1 O10 2.781(6) . ?
Sr1 O11 2.628(4) . ?
Sr1 H11A 2.7172 . ?
Sr1 O12 2.527(5) . ?
Sr1 O13 2.625(4) . ?
Sr1 O14 2.699(4) . ?
V1 O2 2.011(4) 2_574 ?
V1 O4 1.996(5) 4_564 ?
V1 O6 1.990(5) 3 ?
V1 O7 2.021(5) . ?
V1 O10 1.603(6) . ?
V1 O13 2.398(6) 2_574 ?
V2 O1 2.010(5) 4_464 ?
V2 O3 1.993(4) 2_574 ?
V2 O5 1.992(5) 3_455 ?
V2 O8 2.014(4) . ?
V2 O9 1.599(6) . ?
V2 O14 2.337(5) . ?
P1 O1 1.544(5) . ?
P1 O2 1.540(5) . ?
P1 O3 1.530(5) . ?
P1 O4 1.533(5) . ?
P2 O5 1.533(5) . ?
P2 O6 1.532(5) . ?
P2 O7 1.550(6) . ?
P2 O8 1.533(5) . ?
O11 H11A 0.8539 . ?
O11 H11B 0.8501 . ?
O12 H12A 0.8502 . ?
O12 H12B 0.8503 . ?
O13 H13A 0.8522 . ?
O13 H13B 0.8664 . ?
O14 H14A 0.8652 . ?
O14 H14B 0.8471 . ?

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
V1 Sr1 H11A 149.9 2_575 . ?
P1 Sr1 V1 52.36(3) . 2_575 ?
P1 Sr1 P2 141.60(5) . . ?
P1 Sr1 H11A 104.0 . . ?
P2 Sr1 V1 158.65(4) . 2_575 ?
P2 Sr1 H11A 51.4 . . ?
O2 Sr1 V1 30.78(10) . 2_575 ?
O2 Sr1 P1 23.44(10) . . ?
O2 Sr1 P2 154.71(10) . . ?
O2 Sr1 O6 54.59(12) . 4_565 ?
O2 Sr1 O9 74.62(15) . 4_565 ?
O2 Sr1 O10 132.97(14) . . ?
O2 Sr1 O11 110.35(16) . . ?
O2 Sr1 H11A 127.5 . . ?
O2 Sr1 O13 65.08(15) . . ?
O2 Sr1 O14 70.13(14) . . ?
O6 Sr1 V1 32.13(8) 4_565 2_575 ?
O6 Sr1 P1 67.54(9) 4_565 . ?
O6 Sr1 P2 149.84(10) 4_565 . ?
O6 Sr1 H11A 128.3 4_565 . ?
O8 Sr1 V1 144.67(10) . 2_575 ?
O8 Sr1 P1 125.03(11) . . ?
O8 Sr1 P2 22.44(10) . . ?
O8 Sr1 O2 132.57(14) . . ?
O8 Sr1 O6 164.11(15) . 4_565 ?
O8 Sr1 O9 128.97(14) . 4_565 ?
O8 Sr1 O10 70.02(15) . . ?
O8 Sr1 O11 66.64(15) . . ?
O8 Sr1 H11A 61.8 . . ?
O8 Sr1 O13 113.80(15) . . ?
O8 Sr1 O14 62.46(15) . . ?
O9 Sr1 V1 82.92(11) 4_565 2_575 ?
O9 Sr1 P1 60.15(12) 4_565 . ?
O9 Sr1 P2 117.57(11) 4_565 . ?
O9 Sr1 O6 64.23(13) 4_565 4_565 ?
O9 Sr1 O10 127.91(16) 4_565 . ?
O9 Sr1 H11A 67.9 4_565 . ?
O10 Sr1 V1 104.37(10) . 2_575 ?
O10 Sr1 P1 156.32(10) . . ?
O10 Sr1 P2 59.14(10) . . ?
O10 Sr1 O6 94.98(14) . 4_565 ?
O10 Sr1 H11A 99.3 . . ?
O11 Sr1 V1 137.19(12) . 2_575 ?
O11 Sr1 P1 86.97(12) . . ?
O11 Sr1 P2 63.17(12) . . ?
O11 Sr1 O6 127.18(14) . 4_565 ?
O11 Sr1 O9 62.95(15) . 4_565 ?
O11 Sr1 O10 116.68(15) . . ?
O11 Sr1 H11A 18.3 . . ?
O11 Sr1 O14 83.74(13) . . ?
O12 Sr1 V1 99.61(12) . 2_575 ?
O12 Sr1 P1 118.42(13) . . ?
O12 Sr1 P2 85.78(13) . . ?
O12 Sr1 O2 119.13(16) . . ?
O12 Sr1 O6 67.97(14) . 4_565 ?
O12 Sr1 O8 108.19(16) . . ?
O12 Sr1 O9 63.15(17) . 4_565 ?
O12 Sr1 O10 64.79(16) . . ?
O12 Sr1 O11 87.79(15) . . ?
O12 Sr1 H11A 74.0 . . ?
O12 Sr1 O13 97.10(15) . . ?
O12 Sr1 O14 169.37(15) . . ?
O13 Sr1 V1 39.58(12) . 2_575 ?
O13 Sr1 P1 88.52(12) . . ?
O13 Sr1 P2 119.50(12) . . ?
O13 Sr1 O6 53.33(13) . 4_565 ?
O13 Sr1 O9 117.14(15) . 4_565 ?
O13 Sr1 O10 67.93(15) . . ?
O13 Sr1 O11 174.52(16) . . ?
O13 Sr1 H11A 167.0 . . ?
O13 Sr1 O14 91.67(13) . . ?
O14 Sr1 V1 90.97(10) . 2_575 ?
O14 Sr1 P1 67.63(11) . . ?
O14 Sr1 P2 84.67(11) . . ?
O14 Sr1 O6 122.45(13) . 4_565 ?
O14 Sr1 O9 117.79(15) . 4_565 ?
O14 Sr1 O10 113.63(15) . . ?
O14 Sr1 H11A 96.3 . . ?
O2 V1 Sr1 41.45(14) 2_574 2_574 ?
O2 V1 O7 90.32(18) 2_574 . ?
O2 V1 O13 78.68(18) 2_574 2_574 ?
O4 V1 Sr1 118.34(16) 4_564 2_574 ?
O4 V1 O2 158.1(2) 4_564 2_574 ?
O4 V1 O7 88.12(19) 4_564 . ?
O4 V1 O13 79.44(19) 4_564 2_574 ?
O6 V1 Sr1 57.45(14) 3 2_574 ?
O6 V1 O2 84.29(18) 3 2_574 ?
O6 V1 O4 88.7(2) 3 4_564 ?
O6 V1 O7 157.0(2) 3 . ?
O6 V1 O13 73.18(18) 3 2_574 ?
O7 V1 Sr1 104.79(15) . 2_574 ?
O7 V1 O13 83.82(19) . 2_574 ?
O10 V1 Sr1 132.97(17) . 2_574 ?
O10 V1 O2 99.2(2) . 2_574 ?
O10 V1 O4 102.6(2) . 4_564 ?
O10 V1 O6 104.6(2) . 3 ?
O10 V1 O7 98.3(2) . . ?
O10 V1 O13 177.0(2) . 2_574 ?
O13 V1 Sr1 44.22(11) 2_574 2_574 ?
O1 V2 Sr1 102.22(15) 4_464 . ?
O1 V2 O8 91.81(19) 4_464 . ?
O1 V2 O14 81.90(19) 4_464 . ?
O3 V2 Sr1 62.59(14) 2_574 . ?
O3 V2 O1 158.7(2) 2_574 4_464 ?
O3 V2 O8 84.73(18) 2_574 . ?
O3 V2 O14 76.87(19) 2_574 . ?
O5 V2 Sr1 121.70(14) 3_455 . ?
O5 V2 O1 88.57(19) 3_455 4_464 ?
O5 V2 O3 87.77(18) 3_455 2_574 ?
O5 V2 O8 160.2(2) 3_455 . ?
O5 V2 O14 82.57(18) 3_455 . ?
O8 V2 Sr1 39.10(14) . . ?
O8 V2 O14 77.90(19) . . ?
O9 V2 Sr1 132.82(18) . . ?
O9 V2 O1 97.8(2) . 4_464 ?
O9 V2 O3 103.4(2) . 2_574 ?
O9 V2 O5 100.9(2) . 3_455 ?
O9 V2 O8 98.7(2) . . ?
O9 V2 O14 176.5(2) . . ?
O14 V2 Sr1 44.18(10) . . ?
O1 P1 Sr1 103.7(2) . . ?
O2 P1 Sr1 42.22(18) . . ?
O2 P1 O1 111.7(3) . . ?
O3 P1 Sr1 148.1(2) . . ?
O3 P1 O1 104.6(3) . . ?
O3 P1 O2 112.1(2) . . ?
O3 P1 O4 112.3(3) . . ?
O4 P1 Sr1 69.5(2) . . ?
O4 P1 O1 111.7(3) . . ?
O4 P1 O2 104.6(3) . . ?
O5 P2 Sr1 69.8(2) . . ?
O5 P2 O7 111.0(3) . . ?
O5 P2 O8 104.8(3) . . ?
O6 P2 Sr1 144.4(2) . . ?
O6 P2 O5 112.4(2) . . ?
O6 P2 O7 105.2(3) . . ?
O6 P2 O8 111.7(3) . . ?
O7 P2 Sr1 106.61(19) . . ?
O8 P2 Sr1 40.29(17) . . ?
O8 P2 O7 111.9(3) . . ?
P1 O1 V2 128.2(3) . 4_565 ?
V1 O2 Sr1 107.8(2) 2_575 . ?
P1 O2 Sr1 114.3(2) . . ?
P1 O2 V1 129.1(3) . 2_575 ?
P1 O3 V2 135.0(3) . 2_575 ?
P1 O4 V1 133.5(3) . 4_465 ?
P2 O5 V2 135.6(3) . 3_545 ?
V1 O6 Sr1 90.42(15) 3_445 4_464 ?
P2 O6 Sr1 126.2(2) . 4_464 ?
P2 O6 V1 134.0(3) . 3_445 ?
P2 O7 V1 127.0(3) . . ?
V2 O8 Sr1 111.6(2) . . ?
P2 O8 Sr1 117.3(2) . . ?
P2 O8 V2 128.7(3) . . ?
V2 O9 Sr1 144.6(3) . 4_464 ?
V1 O10 Sr1 145.9(3) . . ?
Sr1 O11 H11A 86.7 . . ?
Sr1 O11 H11B 110.2 . . ?
H11A O11 H11B 112.1 . . ?
Sr1 O12 H12A 119.5 . . ?
Sr1 O12 H12B 119.1 . . ?
H12A O12 H12B 104.5 . . ?
Sr1 O13 H13A 112.2 . . ?
Sr1 O13 H13B 113.1 . . ?
V1 O13 Sr1 96.20(17) 2_575 . ?
V1 O13 H13A 112.6 2_575 . ?
V1 O13 H13B 112.6 2_575 . ?
H13A O13 H13B 109.7 . . ?
Sr1 O14 H14A 110.8 . . ?
Sr1 O14 H14B 111.3 . . ?
V2 O14 Sr1 98.69(17) . . ?
V2 O14 H14A 111.4 . . ?
V2 O14 H14B 112.7 . . ?
H14A O14 H14B 111.3 . . ?

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
O11 H11A O5 0.85 1.90 2.676(8) 150.4 . yes
O11 H11B O6 0.85 2.29 2.863(7) 124.8 2_565 yes
O12 H12A O7 0.85 1.85 2.692(7) 168.9 4_565 yes
O12 H12B O3 0.85 2.10 2.740(8) 131.2 4_564 yes
O13 H13A O11 0.85 1.91 2.683(6) 150.9 3 yes
O13 H13B O1 0.87 2.07 2.720(7) 131.0 2_574 yes
O14 H14B O12 0.85 1.90 2.661(6) 148.0 3_455 yes

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
Sr1 V1 O10 Sr1 96.5(4) 2_574 . . . ?
Sr1 V2 O9 Sr1 91.8(5) . . . 4_464 ?
Sr1 P1 O1 V2 -17.8(4) . . . 4_565 ?
Sr1 P1 O2 V1 -143.0(4) . . . 2_575 ?
Sr1 P1 O3 V2 23.1(6) . . . 2_575 ?
Sr1 P1 O4 V1 162.2(4) . . . 4_465 ?
Sr1 P2 O5 V2 -152.3(4) . . . 3_545 ?
Sr1 P2 O6 Sr1 97.7(4) . . . 4_464 ?
Sr1 P2 O6 V1 -38.2(6) . . . 3_445 ?
Sr1 P2 O7 V1 6.3(4) . . . . ?
Sr1 P2 O8 V2 160.9(5) . . . . ?
O1 V2 O9 Sr1 -22.9(5) 4_464 . . 4_464 ?
O1 P1 O2 Sr1 86.6(3) . . . . ?
O1 P1 O2 V1 -56.4(4) . . . 2_575 ?
O1 P1 O3 V2 175.1(4) . . . 2_575 ?
O1 P1 O4 V1 65.1(5) . . . 4_465 ?
O2 V1 O10 Sr1 68.9(5) 2_574 . . . ?
O2 P1 O1 V2 -61.5(4) . . . 4_565 ?
O2 P1 O3 V2 53.8(5) . . . 2_575 ?
O2 P1 O4 V1 -173.9(3) . . . 4_465 ?
O3 V2 O9 Sr1 156.7(4) 2_574 . . 4_464 ?
O3 P1 O1 V2 177.0(3) . . . 4_565 ?
O3 P1 O2 Sr1 -156.3(2) . . . . ?
O3 P1 O2 V1 60.7(4) . . . 2_575 ?
O3 P1 O4 V1 -52.0(5) . . . 4_465 ?
O4 V1 O10 Sr1 -112.7(4) 4_564 . . . ?
O4 P1 O1 V2 55.3(5) . . . 4_565 ?
O4 P1 O2 Sr1 -34.4(3) . . . . ?
O4 P1 O2 V1 -177.4(3) . . . 2_575 ?
O4 P1 O3 V2 -63.6(5) . . . 2_575 ?
O5 V2 O9 Sr1 -113.0(4) 3_455 . . 4_464 ?
O5 P2 O6 Sr1 -176.1(2) . . . 4_464 ?
O5 P2 O6 V1 48.0(5) . . . 3_445 ?
O5 P2 O7 V1 -67.9(4) . . . . ?
O5 P2 O8 Sr1 30.2(3) . . . . ?
O5 P2 O8 V2 -168.9(3) . . . . ?
O6 V1 O10 Sr1 155.4(4) 3 . . . ?
O6 P2 O5 V2 66.0(5) . . . 3_545 ?
O6 P2 O7 V1 170.2(3) . . . . ?
O6 P2 O8 Sr1 152.2(3) . . . . ?
O6 P2 O8 V2 -46.9(4) . . . . ?
O7 V1 O10 Sr1 -22.8(5) . . . . ?
O7 P2 O5 V2 -51.6(5) . . . 3_545 ?
O7 P2 O6 Sr1 -55.1(3) . . . 4_464 ?
O7 P2 O6 V1 169.0(4) . . . 3_445 ?
O7 P2 O8 Sr1 -90.2(3) . . . . ?
O7 P2 O8 V2 70.8(4) . . . . ?
O8 V2 O9 Sr1 70.1(4) . . . 4_464 ?
O8 P2 O5 V2 -172.5(3) . . . 3_545 ?
O8 P2 O6 Sr1 66.4(4) . . . 4_464 ?
O8 P2 O6 V1 -69.5(4) . . . 3_445 ?
O8 P2 O7 V1 48.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.544(11)
2 0.456(11)

