# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2053798'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang'
;Xinjiang University
China
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2020-08-13
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba F6 O6 P3, 4(H2 N0.5), F2 O2 P'
_chemical_formula_sum            'Ba F8 H8 N2 O8 P4'
_chemical_formula_weight         577.30
_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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.285(4)
_cell_length_b                   5.4715(17)
_cell_length_c                   19.474(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.607(4)
_cell_angle_gamma                90
_cell_volume                     1508.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1156 before and 0.0276 after correction. 
The Ratio of minimum to maximum transmission is 0.8507. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_min   0.6343
_exptl_transmission_factor_max   0.7456
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8865
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2549
_reflns_number_total             3433
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00119(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.029
_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)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All F(H,H,H,H,H,H,H,H) groups 
2. Restrained distances 
 N1-H1A = N1-H1B = N2_$2-H2A_$2 = N3_$3-H3A_$3 = N2_$2-H2B_$2 
 0.95 with sigma of 0.02 
 H3B-N3 
 0.95 with sigma of 0.02 
 N2-H2C 
 0.95 with sigma of 0.02 
 H2D-N2 
 0.95 with sigma of 0.02 
 H3A_$1-H3A = H3B_$1-H3B 
 1.57 with sigma of 0.02 
 H2D-H2C = H2B-H2A 
 1.57 with sigma of 0.02 
 H2C-H2A = H2D-H2B 
 1.57 with sigma of 0.02 
 H2B-H2C 
 1.57 with sigma of 0.02 
 H3B-H3A 
 1.57 with sigma of 0.02 
 H3A_$1-H3B 
 1.57 with sigma of 0.02 
 N2-H2A = N2-H2B = N2-H2C = N2-H2D 
 0.95 with sigma of 0.02 
 H2A-H2B = H2A-H2C = H2A-H2D = H2B-H2C = H2B-H2D = H2C-H2D 
 1.57 with sigma of 0.04 
 H2A-N2 \\sim H2B-N2 \\sim H2C-N2 \\sim H2D-N2 
 with sigma of 0.02 
3. Rigid body (RIGU) restrains 
 N2, H2A, H2B, H2C, H2D 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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 0.60965(2) 0.75001(3) 0.53766(2) 0.01949(9) Uani 1 1 d . . . . .
N1 N 0.7500 0.7432(8) 0.7500 0.0328(12) Uani 1 2 d DS T P . .
N2 N 0.8885(2) 0.7779(5) 0.47187(15) 0.0240(7) Uani 1 1 d D U . A 1
N3 N 0.2500 1.2587(10) 0.7500 0.091(3) Uani 1 2 d DS T P . .
P1 P 0.43712(9) 0.7024(2) 0.84775(6) 0.0351(3) Uani 1 1 d . . . . .
P2 P 0.34383(7) 0.71915(16) 0.58617(5) 0.0232(2) Uani 1 1 d . . . . .
P3 P 0.80262(7) 0.24870(16) 0.60087(5) 0.0241(2) Uani 1 1 d . . . . .
P4 P 0.54632(7) 1.22149(16) 0.65355(5) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.4630(3) 0.7921(6) 0.91782(17) 0.0610(10) Uani 1 1 d . . . . .
O2 O 0.3899(3) 0.4709(7) 0.83762(19) 0.0828(13) Uani 1 1 d . . . . .
O3 O 0.29721(18) 0.4988(5) 0.55556(14) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.41766(17) 0.8424(5) 0.55320(13) 0.0282(6) Uani 1 1 d . . . . .
O5 O 0.52076(18) 1.3354(5) 0.58464(13) 0.0280(6) Uani 1 1 d . . . . .
O6 O 0.76202(17) 1.0459(5) 0.55720(13) 0.0309(6) Uani 1 1 d . . . . .
O7 O 0.60517(17) 1.0013(4) 0.66041(13) 0.0296(6) Uani 1 1 d . . . . .
O8 O 0.74871(18) 0.4678(5) 0.61380(14) 0.0341(7) Uani 1 1 d . . . . .
F1 F 0.5240(2) 0.6998(6) 0.81050(18) 0.0754(10) Uani 1 1 d . . . . .
F2 F 0.3814(2) 0.8957(6) 0.80449(15) 0.0843(11) Uani 1 1 d . . . . .
F3 F 0.26911(15) 0.9130(4) 0.59919(12) 0.0392(6) Uani 1 1 d . . . . .
F4 F 0.38121(18) 0.6669(4) 0.66242(11) 0.0434(6) Uani 1 1 d . . . . .
F5 F 0.45646(17) 1.1764(4) 0.68687(12) 0.0384(6) Uani 1 1 d . . . . .
F6 F 0.59130(16) 1.4188(4) 0.70360(11) 0.0387(6) Uani 1 1 d . . . . .
F7 F 0.84557(19) 0.1447(5) 0.67118(12) 0.0540(7) Uani 1 1 d . . . . .
F8 F 0.89445(17) 0.3275(5) 0.57365(15) 0.0538(7) Uani 1 1 d . . . . .
H1A H 0.764(3) 0.635(7) 0.7169(18) 0.065 Uiso 1 1 d DR . . . .
H2A H 0.900(2) 0.926(3) 0.4492(16) 0.065 Uiso 1 1 d DR U . . .
H1B H 0.701(3) 0.852(7) 0.732(2) 0.065 Uiso 1 1 d DR . . . .
H3A H 0.2889(18) 1.157(4) 0.7256(15) 0.065 Uiso 1 1 d DR . . . .
H2B H 0.8385(18) 0.801(6) 0.4988(16) 0.065 Uiso 1 1 d DR U . . .
H3B H 0.2108(18) 1.358(4) 0.7175(12) 0.065 Uiso 1 1 d DR . . . .
H2C H 0.877(2) 0.645(4) 0.4419(14) 0.065 Uiso 1 1 d DR U . . .
H2D H 0.9449(16) 0.754(6) 0.5034(16) 0.065 Uiso 1 1 d DR 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 Ba1 4.2701(9) 3_666 ?
Ba1 Ba1 4.2700(9) 3_676 ?
Ba1 P2 3.6428(12) 3_666 ?
Ba1 P4 3.6204(12) . ?
Ba1 O3 2.749(3) 3_666 ?
Ba1 O4 2.841(3) 3_676 ?
Ba1 O4 2.844(3) . ?
Ba1 O5 2.811(3) 1_545 ?
Ba1 O5 2.861(2) 3_676 ?
Ba1 O6 2.699(2) . ?
Ba1 O7 2.766(3) . ?
Ba1 O8 2.784(2) . ?
N1 H1A 0.917(19) . ?
N1 H1B 0.950(19) . ?
N2 H2A 0.945(10) . ?
N2 H2B 0.949(10) . ?
N2 H2C 0.936(9) . ?
N2 H2D 0.954(10) . ?
N3 H3A 0.955(13) . ?
N3 H3B 0.955(13) . ?
P1 O1 1.451(3) . ?
P1 O2 1.436(4) . ?
P1 F1 1.519(3) . ?
P1 F2 1.512(3) . ?
P2 Ba1 3.6428(12) 3_666 ?
P2 O3 1.465(3) . ?
P2 O4 1.469(3) . ?
P2 F3 1.549(2) . ?
P2 F4 1.537(2) . ?
P3 O6 1.470(3) 1_545 ?
P3 O8 1.465(3) . ?
P3 F7 1.534(2) . ?
P3 F8 1.540(3) . ?
P4 O5 1.481(3) . ?
P4 O7 1.465(2) . ?
P4 F5 1.533(3) . ?
P4 F6 1.537(2) . ?
O3 Ba1 2.749(3) 3_666 ?
O4 Ba1 2.841(3) 3_676 ?
O5 Ba1 2.861(2) 3_676 ?
O5 Ba1 2.811(3) 1_565 ?
O6 P3 1.470(3) 1_565 ?

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
Ba1 Ba1 Ba1 79.69(2) 3_676 3_666 ?
P2 Ba1 Ba1 60.72(2) 3_666 3_666 ?
P2 Ba1 Ba1 114.45(2) 3_666 3_676 ?
P4 Ba1 Ba1 61.65(2) . 3_676 ?
P4 Ba1 Ba1 115.99(2) . 3_666 ?
P4 Ba1 P2 175.78(2) . 3_666 ?
O3 Ba1 Ba1 119.18(6) 3_666 3_676 ?
O3 Ba1 Ba1 81.55(5) 3_666 3_666 ?
O3 Ba1 P2 21.15(5) 3_666 3_666 ?
O3 Ba1 P4 161.29(6) 3_666 . ?
O3 Ba1 O4 135.73(7) 3_666 . ?
O3 Ba1 O4 90.92(8) 3_666 3_676 ?
O3 Ba1 O5 95.41(8) 3_666 1_545 ?
O3 Ba1 O5 71.83(8) 3_666 3_676 ?
O3 Ba1 O7 152.31(8) 3_666 . ?
O3 Ba1 O8 72.75(8) 3_666 . ?
O4 Ba1 Ba1 41.30(5) . 3_676 ?
O4 Ba1 Ba1 58.43(6) . 3_666 ?
O4 Ba1 Ba1 104.77(5) 3_676 3_666 ?
O4 Ba1 Ba1 41.34(5) 3_676 3_676 ?
O4 Ba1 P2 117.30(6) . 3_666 ?
O4 Ba1 P2 99.38(6) 3_676 3_666 ?
O4 Ba1 P4 58.86(5) . . ?
O4 Ba1 P4 78.69(6) 3_676 . ?
O4 Ba1 O4 82.64(8) 3_676 . ?
O4 Ba1 O5 65.75(7) 3_676 3_676 ?
O4 Ba1 O5 65.60(8) . 3_676 ?
O5 Ba1 Ba1 40.73(5) 3_676 3_666 ?
O5 Ba1 Ba1 106.64(6) 1_545 3_676 ?
O5 Ba1 Ba1 41.61(5) 1_545 3_666 ?
O5 Ba1 Ba1 56.74(5) 3_676 3_676 ?
O5 Ba1 P2 59.31(6) 3_676 3_666 ?
O5 Ba1 P2 77.09(6) 1_545 3_666 ?
O5 Ba1 P4 102.19(6) 1_545 . ?
O5 Ba1 P4 116.51(6) 3_676 . ?
O5 Ba1 O4 68.00(7) 1_545 . ?
O5 Ba1 O4 143.64(7) 1_545 3_676 ?
O5 Ba1 O5 82.34(7) 1_545 3_676 ?
O6 Ba1 Ba1 101.85(6) . 3_676 ?
O6 Ba1 Ba1 166.92(6) . 3_666 ?
O6 Ba1 P2 107.56(6) . 3_666 ?
O6 Ba1 P4 75.41(6) . . ?
O6 Ba1 O3 86.47(8) . 3_666 ?
O6 Ba1 O4 130.49(8) . . ?
O6 Ba1 O4 70.04(8) . 3_676 ?
O6 Ba1 O5 129.75(8) . 3_676 ?
O6 Ba1 O5 145.97(7) . 1_545 ?
O6 Ba1 O7 71.97(8) . . ?
O6 Ba1 O8 75.67(8) . . ?
O7 Ba1 Ba1 83.02(5) . 3_676 ?
O7 Ba1 Ba1 121.03(6) . 3_666 ?
O7 Ba1 P2 161.73(5) . 3_666 ?
O7 Ba1 P4 21.68(5) . . ?
O7 Ba1 O4 97.53(7) . 3_676 ?
O7 Ba1 O4 71.74(7) . . ?
O7 Ba1 O5 135.53(8) . 3_676 ?
O7 Ba1 O5 93.25(8) . 1_545 ?
O7 Ba1 O8 84.95(7) . . ?
O8 Ba1 Ba1 167.88(6) . 3_676 ?
O8 Ba1 Ba1 105.48(6) . 3_666 ?
O8 Ba1 P2 77.40(6) . 3_666 ?
O8 Ba1 P4 106.43(6) . . ?
O8 Ba1 O4 132.23(8) . . ?
O8 Ba1 O4 142.80(8) . 3_676 ?
O8 Ba1 O5 72.56(8) . 1_545 ?
O8 Ba1 O5 133.85(7) . 3_676 ?
H1A N1 H1B 111(4) . . ?
H2A N2 H2B 109.1(17) . . ?
H2A N2 H2C 113.7(19) . . ?
H2A N2 H2D 104(2) . . ?
H2B N2 H2C 111.5(18) . . ?
H2B N2 H2D 107.2(18) . . ?
H2C N2 H2D 111.0(18) . . ?
H3A N3 H3B 109.2(16) . . ?
O1 P1 F1 109.3(2) . . ?
O1 P1 F2 109.71(19) . . ?
O2 P1 O1 118.9(2) . . ?
O2 P1 F1 109.0(2) . . ?
O2 P1 F2 109.7(2) . . ?
F2 P1 F1 98.3(2) . . ?
O3 P2 Ba1 42.59(11) . 3_666 ?
O3 P2 O4 120.91(16) . . ?
O3 P2 F3 110.12(15) . . ?
O3 P2 F4 108.72(15) . . ?
O4 P2 Ba1 80.20(11) . 3_666 ?
O4 P2 F3 107.90(15) . . ?
O4 P2 F4 109.26(15) . . ?
F3 P2 Ba1 141.33(10) . 3_666 ?
F4 P2 Ba1 115.98(11) . 3_666 ?
F4 P2 F3 97.35(14) . . ?
O6 P3 F7 108.48(15) 1_545 . ?
O6 P3 F8 107.53(15) 1_545 . ?
O8 P3 O6 122.77(16) . 1_545 ?
O8 P3 F7 107.91(16) . . ?
O8 P3 F8 108.73(16) . . ?
F7 P3 F8 98.80(17) . . ?
O5 P4 Ba1 77.71(11) . . ?
O5 P4 F5 109.37(15) . . ?
O5 P4 F6 108.13(14) . . ?
O7 P4 Ba1 44.21(10) . . ?
O7 P4 O5 119.90(16) . . ?
O7 P4 F5 109.35(15) . . ?
O7 P4 F6 109.45(14) . . ?
F5 P4 Ba1 116.19(10) . . ?
F5 P4 F6 98.50(14) . . ?
F6 P4 Ba1 141.06(10) . . ?
P2 O3 Ba1 116.26(14) . 3_666 ?
Ba1 O4 Ba1 97.36(8) 3_676 . ?
P2 O4 Ba1 136.30(14) . . ?
P2 O4 Ba1 125.81(14) . 3_676 ?
Ba1 O5 Ba1 97.66(7) 1_565 3_676 ?
P4 O5 Ba1 124.53(13) . 1_565 ?
P4 O5 Ba1 137.79(14) . 3_676 ?
P3 O6 Ba1 141.59(16) 1_565 . ?
P4 O7 Ba1 114.12(13) . . ?
P3 O8 Ba1 135.80(15) . . ?

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
N2 H2A O1 0.945(10) 1.930(14) 2.841(4) 161(3) 4_675
N1 H1B O7 0.950(19) 1.99(3) 2.892(3) 157(4) .
N3 H3A F2 0.955(13) 2.37(3) 2.840(5) 110(2) .
N3 H3B O2 0.955(13) 1.788(13) 2.711(4) 162(3) 2_566
N2 H2D O1 0.954(10) 1.897(15) 2.813(4) 160(3) 2_656

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2053709'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang'
;Xinjiang University
China
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.04.12 svn.r67f51adf for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 O6 P3 Sr, H4 N'
_chemical_formula_sum            'F6 H4 N O6 P3 Sr'
_chemical_formula_weight         408.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3703(17)
_cell_length_b                   11.054(3)
_cell_length_c                   13.645(3)
_cell_angle_alpha                88.861(6)
_cell_angle_beta                 87.435(6)
_cell_angle_gamma                89.323(5)
_cell_volume                     1110.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1154 before and 0.0452 after correction. 
The Ratio of minimum to maximum transmission is 0.7432. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15491
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.494
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                4146
_reflns_number_total             5039
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0020(4)
_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   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.087
_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)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1B = N1-H1C = N1-H1D = N1-H1A
 0.95 with sigma of 0.02
 N2-H2A = N2-H2B = N2-H2C = N2-H2D
 0.95 with sigma of 0.02
 H1B-H1C = H1B-H1D = H1B-H1A = H1C-H1D = H1C-H1A = H1D-H1A
 1.57 with sigma of 0.04
 H2A-H2B = H2A-H2C = H2A-H2D = H2B-H2C = H2B-H2D = H2C-H2D
 1.57 with sigma of 0.04
 O12-F11 \\sim O12-F11A
 with sigma of 0.04
 P6-O11 \\sim P6A-O11
 with sigma of 0.02
 P6-F12 \\sim P6A-F12A
 with sigma of 0.02
 P6-O12 \\sim P6A-O12
 with sigma of 0.02
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 O11-F11 \\sim O11-F11A
 with sigma of 0.04
 O11-F12 \\sim O11-F12A
 with sigma of 0.04
 P6-F11 \\sim P6A-F11A
 with sigma of 0.02
 O12-F12 \\sim O12-F12A
 with sigma of 0.04
 O5-F6A \\sim O5-F6B
 with sigma of 0.04
 P3-O6 \\sim P3A-O6
 with sigma of 0.02
 P3-F5A \\sim P3A-F5B
 with sigma of 0.02
 O5-F5A \\sim O5-F5B
 with sigma of 0.04
 P3-O5 \\sim P3A-O5
 with sigma of 0.02
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 P3-F6A \\sim P3A-F6B
 with sigma of 0.02
 O6-F5A \\sim O6-F5B
 with sigma of 0.04
 O6-F6A \\sim O6-F6B
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 N2, H2A, H2B, H2C, H2D, N1, H1A, H1B, H1C, H1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(P3)=Sof(F5A)=Sof(F6A)=Sof(P6A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(P6)=Sof(F11)=Sof(F12)=Sof(P3A)=Sof(F5B)=Sof(F6B)=FVAR(1)
;
_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
Sr1 Sr -0.24076(3) 0.95268(2) 0.09277(2) 0.01628(8) Uani 1 1 d . . . . .
Sr2 Sr -0.22579(3) 0.44890(2) 0.41148(2) 0.01631(8) Uani 1 1 d . . . . .
N1 N -0.0592(4) 0.8012(3) 0.3878(2) 0.0299(7) Uani 1 1 d D . . . .
N2 N 0.0063(4) 1.2926(3) 0.1230(2) 0.0311(7) Uani 1 1 d D . . . .
H1A H 0.054(3) 0.763(3) 0.395(3) 0.067(14) Uiso 1 1 d D . . . .
H1B H -0.067(8) 0.826(5) 0.3206(18) 0.20(4) Uiso 1 1 d D . . . .
H1C H -0.160(3) 0.754(3) 0.404(3) 0.057(13) Uiso 1 1 d D . . . .
H1D H -0.066(7) 0.868(3) 0.430(3) 0.13(2) Uiso 1 1 d D . . . .
H2A H 0.117(3) 1.263(3) 0.097(3) 0.060(13) Uiso 1 1 d D . . . .
H2B H -0.092(4) 1.260(3) 0.088(2) 0.061(13) Uiso 1 1 d D . . . .
H2C H -0.012(6) 1.275(4) 0.1878(14) 0.10(2) Uiso 1 1 d D . . . .
H2D H 0.006(5) 1.3781(16) 0.112(3) 0.080(16) Uiso 1 1 d D . . . .
P1 P -0.44776(11) 0.28654(8) 0.62328(6) 0.02460(19) Uani 1 1 d . . . . .
P2 P -0.73254(10) 0.36616(8) 0.38375(6) 0.02315(19) Uani 1 1 d . . . . .
P3 P -0.1120(18) 0.6247(8) 0.1673(7) 0.0332(12) Uani 0.407(19) 1 d D . P A 2
P4 P -0.21137(11) 1.12144(8) 0.33825(6) 0.02405(19) Uani 1 1 d . . . . .
P5 P -0.75562(10) 0.98369(8) 0.15884(6) 0.02162(18) Uani 1 1 d . . . . .
P6 P -0.4660(9) 1.2566(6) 0.0411(6) 0.0251(9) Uani 0.593(19) 1 d D . P A 1
O1 O -0.6252(3) 0.33957(19) 0.59980(16) 0.0279(5) Uani 1 1 d . . . . .
O2 O -0.2839(3) 0.3076(2) 0.56039(16) 0.0290(5) Uani 1 1 d . . . . .
O3 O -0.8847(3) 0.4179(2) 0.44447(16) 0.0256(5) Uani 1 1 d . . . . .
O4 O -0.5505(3) 0.4143(2) 0.38820(17) 0.0317(5) Uani 1 1 d . . . . .
O5 O -0.1014(4) 0.5457(2) 0.25363(19) 0.0508(7) Uani 1 1 d D . . . .
O6 O -0.1530(4) 0.7535(2) 0.17600(18) 0.0386(6) Uani 1 1 d D . . . .
O7 O -0.8972(3) 1.0052(2) 0.08683(15) 0.0246(5) Uani 1 1 d . . . . .
O8 O -0.5696(3) 0.9556(2) 0.12597(17) 0.0313(5) Uani 1 1 d . . . . .
O9 O -0.1832(3) 1.0310(2) 0.26247(17) 0.0328(5) Uani 1 1 d . . . . .
O10 O -0.1630(3) 1.2490(2) 0.32205(17) 0.0318(5) Uani 1 1 d . . . . .
O11 O -0.6468(3) 1.20907(19) 0.02544(16) 0.0270(5) Uani 1 1 d D . . . .
O12 O -0.3110(3) 1.1784(2) 0.06693(18) 0.0334(5) Uani 1 1 d D . . . .
F1 F -0.4717(3) 0.14922(18) 0.63701(19) 0.0541(6) Uani 1 1 d . . . . .
F2 F -0.4061(3) 0.3186(2) 0.72877(15) 0.0556(6) Uani 1 1 d . . . . .
F3 F -0.7312(3) 0.22867(18) 0.40290(17) 0.0472(6) Uani 1 1 d . . . . .
F4 F -0.7874(3) 0.3670(2) 0.27672(14) 0.0478(6) Uani 1 1 d . . . . .
F5A F -0.223(3) 0.5678(8) 0.0878(11) 0.086(4) Uani 0.407(19) 1 d D . P A 2
F6A F 0.0706(19) 0.6089(15) 0.1114(12) 0.090(4) Uani 0.407(19) 1 d D . P A 2
F7 F -0.1109(4) 1.0744(2) 0.42895(17) 0.0653(7) Uani 1 1 d . . . . .
F8 F -0.4029(3) 1.1139(2) 0.3821(2) 0.0702(8) Uani 1 1 d . . . . .
F9 F -0.8235(3) 0.8864(2) 0.23236(16) 0.0503(6) Uani 1 1 d . . . . .
F10 F -0.7577(3) 1.0912(2) 0.22814(16) 0.0506(6) Uani 1 1 d . . . . .
F11 F -0.4938(11) 1.3597(6) 0.1118(9) 0.062(2) Uani 0.593(19) 1 d D . P A 1
F12 F -0.4007(12) 1.3297(10) -0.0490(7) 0.067(2) Uani 0.593(19) 1 d D . P A 1
P6A P -0.4708(13) 1.2564(9) 0.0556(9) 0.0262(12) Uani 0.407(19) 1 d D . P A 2
F11A F -0.4923(15) 1.3211(16) 0.1537(10) 0.067(3) Uani 0.407(19) 1 d D . P A 2
F12A F -0.4172(16) 1.3654(10) -0.0083(14) 0.064(3) Uani 0.407(19) 1 d D . P A 2
P3A P -0.1398(13) 0.6226(6) 0.1723(5) 0.0343(10) Uani 0.593(19) 1 d D . P A 1
F5B F -0.3168(14) 0.5760(7) 0.1336(9) 0.080(3) Uani 0.593(19) 1 d D . P A 1
F6B F -0.018(2) 0.5892(8) 0.0836(6) 0.085(3) Uani 0.593(19) 1 d D . P A 1


_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 Sr1 4.7722(10) 2_475 y
Sr1 Sr1 4.3906(9) 2_575 y
Sr1 P5 3.4920(11) 2_475 y
Sr1 P5 3.7476(11) 1_655 y
Sr1 P6 3.742(7) 2_475 y
Sr1 O6 2.547(2) . y
Sr1 O7 2.602(2) 1_655 y
Sr1 O7 2.646(2) 2_475 y
Sr1 O8 2.446(2) . y
Sr1 O9 2.543(2) . y
Sr1 O11 2.599(2) 2_475 y
Sr1 O12 2.564(2) . y
Sr2 Sr2 4.7515(10) 2_466 y
Sr2 Sr2 4.3711(9) 2_566 y
Sr2 P2 3.7427(11) 1_655 y
Sr2 P2 3.4951(10) 2_466 y
Sr2 O1 2.576(2) 2_466 y
Sr2 O2 2.562(2) . y
Sr2 O3 2.642(2) 2_466 y
Sr2 O3 2.591(2) 1_655 y
Sr2 O4 2.464(2) . y
Sr2 O5 2.526(2) . y
Sr2 O10 2.572(2) 1_545 y
N1 H1A 0.939(17) . ?
N1 H1B 0.955(18) . ?
N1 H1C 0.930(17) . ?
N1 H1D 0.940(18) . ?
N2 H2A 0.931(17) . ?
N2 H2B 0.955(17) . ?
N2 H2C 0.906(17) . ?
N2 H2D 0.953(17) . ?
P1 O1 1.473(2) . ?
P1 O2 1.468(2) . ?
P1 F1 1.537(2) . ?
P1 F2 1.534(2) . ?
P2 O3 1.481(2) . ?
P2 O4 1.453(2) . ?
P2 F3 1.537(2) . ?
P2 F4 1.533(2) . ?
P3 O5 1.456(9) . ?
P3 O6 1.458(9) . ?
P3 F5A 1.537(11) . ?
P3 F6A 1.527(10) . ?
P4 O9 1.459(2) . ?
P4 O10 1.469(2) . ?
P4 F7 1.549(2) . ?
P4 F8 1.511(2) . ?
P5 O7 1.479(2) . ?
P5 O8 1.455(2) . ?
P5 F9 1.529(2) . ?
P5 F10 1.533(2) . ?
P6 O11 1.464(7) . ?
P6 O12 1.475(6) . ?
P6 F11 1.514(7) . ?
P6 F12 1.522(7) . ?
O5 P3A 1.421(7) . ?
O6 P3A 1.451(7) . ?
O11 P6A 1.483(10) . ?
O12 P6A 1.463(9) . ?
P6A F11A 1.532(10) . ?
P6A F12A 1.519(10) . ?
P3A F5B 1.528(8) . ?
P3A F6B 1.524(7) . ?

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
Sr1 Sr1 Sr1 107.03(2) 2_575 2_475 y
P5 Sr1 Sr1 154.311(17) 1_655 2_475 y
P5 Sr1 Sr1 53.205(16) 2_475 2_475 y
P5 Sr1 Sr1 55.367(17) 2_475 2_575 y
P5 Sr1 Sr1 50.059(18) 1_655 2_575 y
P5 Sr1 P5 105.426(18) 2_475 1_655 y
P5 Sr1 P6 66.77(13) 2_475 2_475 y
P6 Sr1 Sr1 109.76(13) 2_475 2_575 y
P6 Sr1 Sr1 51.24(9) 2_475 2_475 y
P6 Sr1 P5 139.78(10) 2_475 1_655 y
O6 Sr1 Sr1 129.16(6) . 2_475 y
O6 Sr1 Sr1 104.11(6) . 2_575 y
O6 Sr1 P5 73.78(6) . 1_655 y
O6 Sr1 P5 127.33(6) . 2_475 y
O6 Sr1 P6 80.80(12) . 2_475 y
O6 Sr1 O7 86.99(8) . 1_655 y
O6 Sr1 O7 117.15(7) . 2_475 y
O6 Sr1 O11 76.75(7) . 2_475 y
O6 Sr1 O12 160.68(8) . . y
O7 Sr1 Sr1 137.55(5) 1_655 2_475 y
O7 Sr1 Sr1 76.13(5) 2_475 2_475 y
O7 Sr1 Sr1 32.90(5) 2_475 2_575 y
O7 Sr1 Sr1 33.52(5) 1_655 2_575 y
O7 Sr1 P5 23.02(5) 2_475 2_475 y
O7 Sr1 P5 88.67(5) 1_655 2_475 y
O7 Sr1 P5 82.76(5) 2_475 1_655 y
O7 Sr1 P5 17.23(5) 1_655 1_655 y
O7 Sr1 P6 135.70(13) 1_655 2_475 y
O7 Sr1 P6 81.79(14) 2_475 2_475 y
O7 Sr1 O7 66.42(8) 1_655 2_475 y
O8 Sr1 Sr1 150.98(6) . 2_575 y
O8 Sr1 Sr1 44.51(6) . 2_475 y
O8 Sr1 P5 154.57(6) . 1_655 y
O8 Sr1 P5 97.48(6) . 2_475 y
O8 Sr1 P6 60.29(13) . 2_475 y
O8 Sr1 O6 101.00(8) . . y
O8 Sr1 O7 120.49(7) . 2_475 y
O8 Sr1 O7 163.65(7) . 1_655 y
O8 Sr1 O9 91.93(8) . . y
O8 Sr1 O11 77.15(7) . 2_475 y
O8 Sr1 O12 79.40(8) . . y
O9 Sr1 Sr1 125.52(5) . 2_475 y
O9 Sr1 Sr1 106.04(6) . 2_575 y
O9 Sr1 P5 146.95(6) . 2_475 y
O9 Sr1 P5 62.79(5) . 1_655 y
O9 Sr1 P6 142.81(14) . 2_475 y
O9 Sr1 O6 81.12(8) . . y
O9 Sr1 O7 135.39(7) . 2_475 y
O9 Sr1 O7 75.08(7) . 1_655 y
O9 Sr1 O11 152.79(7) . 2_475 y
O9 Sr1 O12 79.57(7) . . y
O11 Sr1 Sr1 61.72(5) 2_475 2_475 y
O11 Sr1 Sr1 94.62(5) 2_475 2_575 y
O11 Sr1 P5 60.10(5) 2_475 2_475 y
O11 Sr1 P5 123.98(5) 2_475 1_655 y
O11 Sr1 P6 16.88(12) 2_475 2_475 y
O11 Sr1 O7 118.83(7) 2_475 1_655 y
O11 Sr1 O7 70.09(7) 2_475 2_475 y
O12 Sr1 Sr1 81.66(5) . 2_575 y
O12 Sr1 Sr1 64.07(5) . 2_475 y
O12 Sr1 P5 97.45(5) . 1_655 y
O12 Sr1 P5 71.24(6) . 2_475 y
O12 Sr1 P6 115.02(11) . 2_475 y
O12 Sr1 O7 88.36(7) . 1_655 y
O12 Sr1 O7 77.72(7) . 2_475 y
O12 Sr1 O11 121.64(7) . 2_475 y
Sr2 Sr2 Sr2 107.71(2) 2_566 2_466 y
P2 Sr2 Sr2 53.745(16) 2_466 2_466 y
P2 Sr2 Sr2 155.177(17) 1_655 2_466 y
P2 Sr2 Sr2 55.482(17) 2_466 2_566 y
P2 Sr2 Sr2 50.304(18) 1_655 2_566 y
P2 Sr2 P2 105.786(18) 2_466 1_655 y
O1 Sr2 Sr2 96.84(5) 2_466 2_566 y
O1 Sr2 Sr2 57.37(5) 2_466 2_466 y
O1 Sr2 P2 58.97(5) 2_466 2_466 y
O1 Sr2 P2 128.34(5) 2_466 1_655 y
O1 Sr2 O3 70.84(7) 2_466 2_466 y
O1 Sr2 O3 122.38(7) 2_466 1_655 y
O2 Sr2 Sr2 80.34(5) . 2_566 y
O2 Sr2 Sr2 68.30(5) . 2_466 y
O2 Sr2 P2 73.61(6) . 2_466 y
O2 Sr2 P2 93.87(5) . 1_655 y
O2 Sr2 O1 121.85(7) . 2_466 y
O2 Sr2 O3 78.43(8) . 2_466 y
O2 Sr2 O3 85.50(7) . 1_655 y
O2 Sr2 O10 83.12(7) . 1_545 y
O3 Sr2 Sr2 138.54(5) 1_655 2_466 y
O3 Sr2 Sr2 32.99(4) 2_466 2_566 y
O3 Sr2 Sr2 33.73(5) 1_655 2_566 y
O3 Sr2 Sr2 76.61(5) 2_466 2_466 y
O3 Sr2 P2 22.97(4) 2_466 2_466 y
O3 Sr2 P2 17.19(5) 1_655 1_655 y
O3 Sr2 P2 89.02(5) 1_655 2_466 y
O3 Sr2 P2 83.12(5) 2_466 1_655 y
O3 Sr2 O3 66.72(7) 1_655 2_466 y
O4 Sr2 Sr2 152.40(6) . 2_566 y
O4 Sr2 Sr2 45.30(5) . 2_466 y
O4 Sr2 P2 98.82(6) . 2_466 y
O4 Sr2 P2 153.10(6) . 1_655 y
O4 Sr2 O1 74.09(8) . 2_466 y
O4 Sr2 O2 82.66(7) . . y
O4 Sr2 O3 163.31(8) . 1_655 y
O4 Sr2 O3 121.79(7) . 2_466 y
O4 Sr2 O5 106.12(9) . . y
O4 Sr2 O10 86.99(8) . 1_545 y
O5 Sr2 Sr2 127.14(5) . 2_466 y
O5 Sr2 Sr2 95.75(8) . 2_566 y
O5 Sr2 P2 72.32(6) . 1_655 y
O5 Sr2 P2 116.77(7) . 2_466 y
O5 Sr2 O1 73.62(7) . 2_466 y
O5 Sr2 O2 164.26(7) . . y
O5 Sr2 O3 83.01(8) . 1_655 y
O5 Sr2 O3 106.57(9) . 2_466 y
O5 Sr2 O10 84.32(8) . 1_545 y
O10 Sr2 Sr2 125.32(5) 1_545 2_466 y
O10 Sr2 Sr2 112.20(5) 1_545 2_566 y
O10 Sr2 P2 154.98(5) 1_545 2_466 y
O10 Sr2 P2 66.12(5) 1_545 1_655 y
O10 Sr2 O1 145.15(7) 1_545 2_466 y
O10 Sr2 O3 79.94(7) 1_545 1_655 y
O10 Sr2 O3 142.79(7) 1_545 2_466 y
H1A N1 H1B 107(3) . . ?
H1A N1 H1C 116(3) . . ?
H1A N1 H1D 108(3) . . ?
H1B N1 H1C 107(3) . . ?
H1B N1 H1D 112(3) . . ?
H1C N1 H1D 106(3) . . ?
H2A N2 H2B 110(3) . . ?
H2A N2 H2C 113(3) . . ?
H2A N2 H2D 107(3) . . ?
H2B N2 H2C 109(3) . . ?
H2B N2 H2D 108(3) . . ?
H2C N2 H2D 110(3) . . ?
O1 P1 F1 107.85(13) . . ?
O1 P1 F2 108.91(13) . . ?
O2 P1 O1 121.87(13) . . ?
O2 P1 F1 108.24(13) . . ?
O2 P1 F2 108.36(14) . . ?
F2 P1 F1 99.25(15) . . ?
Sr2 P2 Sr2 74.213(17) 2_466 1_455 ?
O3 P2 Sr2 31.14(8) . 1_455 ?
O3 P2 Sr2 44.15(9) . 2_466 ?
O3 P2 F3 107.34(13) . . ?
O3 P2 F4 108.29(12) . . ?
O4 P2 Sr2 143.25(10) . 1_455 ?
O4 P2 Sr2 77.79(10) . 2_466 ?
O4 P2 O3 120.50(14) . . ?
O4 P2 F3 110.63(13) . . ?
O4 P2 F4 109.22(13) . . ?
F3 P2 Sr2 117.14(10) . 2_466 ?
F3 P2 Sr2 103.16(9) . 1_455 ?
F4 P2 Sr2 78.68(8) . 1_455 ?
F4 P2 Sr2 138.91(10) . 2_466 ?
F4 P2 F3 98.62(14) . . ?
O5 P3 O6 121.4(7) . . ?
O5 P3 F5A 111.7(8) . . ?
O5 P3 F6A 105.0(8) . . ?
O6 P3 F5A 111.2(7) . . ?
O6 P3 F6A 109.1(9) . . ?
F6A P3 F5A 94.8(8) . . ?
O9 P4 O10 122.50(14) . . ?
O9 P4 F7 106.78(13) . . ?
O9 P4 F8 109.90(15) . . ?
O10 P4 F7 107.49(15) . . ?
O10 P4 F8 109.38(13) . . ?
F8 P4 F7 97.89(17) . . ?
Sr1 P5 Sr1 74.575(18) 2_475 1_455 ?
O7 P5 Sr1 31.40(8) . 1_455 ?
O7 P5 Sr1 44.38(8) . 2_475 ?
O7 P5 F9 108.20(13) . . ?
O7 P5 F10 108.16(13) . . ?
O8 P5 Sr1 143.05(11) . 1_455 ?
O8 P5 Sr1 77.49(10) . 2_475 ?
O8 P5 O7 120.47(13) . . ?
O8 P5 F9 109.47(13) . . ?
O8 P5 F10 109.75(14) . . ?
F9 P5 Sr1 78.19(8) . 1_455 ?
F9 P5 Sr1 138.96(10) . 2_475 ?
F9 P5 F10 98.54(14) . . ?
F10 P5 Sr1 104.44(9) . 1_455 ?
F10 P5 Sr1 117.55(10) . 2_475 ?
O11 P6 Sr1 31.0(2) . 2_475 ?
O11 P6 O12 122.8(5) . . ?
O11 P6 F11 106.2(5) . . ?
O11 P6 F12 109.4(6) . . ?
O12 P6 Sr1 102.9(3) . 2_475 ?
O12 P6 F11 111.7(5) . . ?
O12 P6 F12 105.6(6) . . ?
F11 P6 Sr1 137.0(4) . 2_475 ?
F11 P6 F12 98.5(5) . . ?
F12 P6 Sr1 95.9(5) . 2_475 ?
P1 O1 Sr2 138.02(14) . 2_466 ?
P1 O2 Sr2 131.38(12) . . ?
Sr2 O3 Sr2 113.28(7) 1_455 2_466 ?
P2 O3 Sr2 112.88(11) . 2_466 ?
P2 O3 Sr2 131.68(12) . 1_455 ?
P2 O4 Sr2 166.69(15) . . ?
P3 O5 Sr2 153.9(5) . . ?
P3A O5 Sr2 145.8(4) . . ?
P3 O6 Sr1 148.4(4) . . ?
P3A O6 Sr1 148.5(3) . . ?
Sr1 O7 Sr1 113.58(8) 1_455 2_475 ?
P5 O7 Sr1 131.38(12) . 1_455 ?
P5 O7 Sr1 112.60(11) . 2_475 ?
P5 O8 Sr1 165.98(16) . . ?
P4 O9 Sr1 150.73(14) . . ?
P4 O10 Sr2 136.29(13) . 1_565 ?
P6 O11 Sr1 132.1(3) . 2_475 ?
P6 O12 Sr1 138.6(3) . . ?
P6A O12 Sr1 137.9(4) . . ?
O11 P6A F11A 111.3(8) . . ?
O11 P6A F12A 109.8(8) . . ?
O12 P6A O11 122.3(7) . . ?
O12 P6A F11A 103.8(8) . . ?
O12 P6A F12A 108.9(8) . . ?
F12A P6A F11A 97.8(7) . . ?
O5 P3A O6 124.5(5) . . ?
O5 P3A F5B 105.5(5) . . ?
O5 P3A F6B 110.1(5) . . ?
O6 P3A F5B 108.0(5) . . ?
O6 P3A F6B 108.4(5) . . ?
F6B P3A F5B 96.9(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
N1 H1A O2 0.939(17) 1.974(19) 2.897(4) 167(4) 2_566 yes
N1 H1B O6 0.955(18) 2.26(4) 3.059(4) 140(5) . yes
N1 H1B O9 0.955(18) 2.54(5) 3.182(4) 125(4) . yes
N1 H1B F9 0.955(18) 2.22(5) 2.834(4) 121(4) 1_655 yes
N1 H1C O1 0.930(17) 1.90(2) 2.811(4) 165(3) 2_466 yes
N1 H1C F3 0.930(17) 2.73(4) 3.199(4) 112(3) 2_466 yes
N1 H1D F7 0.940(18) 2.47(4) 3.190(4) 133(4) 2_576 yes
N1 H1D F7 0.940(18) 2.31(4) 3.099(4) 142(4) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 2053797'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang'
;Xinjiang University
China
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.04.12 svn.r67f51adf for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba F4 O4 P2'
_chemical_formula_sum            'Ba F4 O4 P2'
_chemical_formula_weight         339.28
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 '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'

_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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   10.4935(8)
_cell_length_b                   10.4935(8)
_cell_length_c                   26.030(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2866.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0966 before and 0.0476 after correction. The Ra
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1614
_reflns_number_total             1658
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_coef       0.00058(4)
_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   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.081
_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)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Ba1-O1 \\sim Ba1-O1A
 with sigma of 0.02
 F1A-O2 \\sim F1B-O2
 with sigma of 0.04
 P1-F1A \\sim P1A-F1B
 with sigma of 0.02
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 P1-F2A \\sim P1A-F2B
 with sigma of 0.02
 F2A-O1 \\sim F2B-O1A
 with sigma of 0.04
 P1-O1 \\sim P1A-O1A
 with sigma of 0.02
 P1-O2 \\sim P1A-O2
 with sigma of 0.02
 F1A-O1 \\sim F1B-O1A
 with sigma of 0.04
 F2A-O2 \\sim F2B-O2
 with sigma of 0.04
 O1-O2 \\sim O1A-O2
 with sigma of 0.04
 Ba1-P1 \\sim Ba1-P1A
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(P1A)=Sof(F1B)=Sof(O1A)=Sof(F2B)=1-FVAR(1)
 Sof(P1)=Sof(F1A)=Sof(F2A)=Sof(O1)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_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 0.56066(3) 0.26001(2) 0.21128(2) 0.02039(10) Uani 1 1 d D . . . .
P1 P 0.7171(7) 0.5771(6) 0.2668(3) 0.0296(11) Uani 0.640(13) 1 d D . P A 1
P2 P 0.52260(13) 0.17686(13) 0.35596(5) 0.0217(3) Uani 1 1 d . . . . .
F1A F 0.7753(11) 0.5465(9) 0.3176(3) 0.079(3) Uani 0.640(13) 1 d D . P A 1
F2A F 0.8356(6) 0.5799(7) 0.2332(4) 0.063(2) Uani 0.640(13) 1 d D . P A 1
F3 F 0.5255(4) 0.3213(3) 0.36089(13) 0.0451(10) Uani 1 1 d . . . . .
F4 F 0.6244(3) 0.1435(3) 0.39692(12) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.6361(15) 0.4737(13) 0.2503(7) 0.055(3) Uani 0.640(13) 1 d D . P A 1
O2 O 0.6609(4) 0.7046(3) 0.26891(13) 0.0340(9) Uani 1 1 d D . . . .
O3 O 0.5730(3) 0.1381(3) 0.30562(13) 0.0291(8) Uani 1 1 d . . . . .
O4 O 0.3982(3) 0.1284(3) 0.37318(14) 0.0296(8) Uani 1 1 d . . . . .
P1A P 0.7041(13) 0.5708(11) 0.2783(5) 0.033(2) Uani 0.360(13) 1 d D . P A 2
F1B F 0.679(2) 0.5292(14) 0.3326(4) 0.075(5) Uani 0.360(13) 1 d D . P A 2
O1A O 0.666(3) 0.471(2) 0.2434(11) 0.048(5) Uani 0.360(13) 1 d D . P A 2
F2B F 0.8479(10) 0.5788(11) 0.2810(9) 0.085(6) Uani 0.360(13) 1 d D . P A 2


_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 O1 2.586(8) . y
Ba1 O2 2.792(4) 2_665 y
Ba1 O2 2.723(4) 12_645 y
Ba1 O3 2.897(4) 12_545 y
Ba1 O3 2.772(3) . y
Ba1 O4 2.845(4) 11 y
Ba1 O4 2.805(4) 8_554 y
Ba1 O1A 2.610(13) . y
P1 F1A 1.493(8) . ?
P1 F2A 1.519(8) . ?
P1 O1 1.443(10) . ?
P1 O2 1.463(7) . ?
P2 F3 1.522(3) . ?
P2 F4 1.550(3) . ?
P2 O3 1.470(4) . ?
P2 O4 1.471(4) . ?
O2 P1A 1.496(12) . ?
P1A F1B 1.503(13) . ?
P1A O1A 1.445(16) . ?
P1A F2B 1.513(15) . ?

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 Ba1 O2 88.8(4) . 12_645 y
O1 Ba1 O2 85.9(4) . 2_665 y
O1 Ba1 O3 150.2(4) . 12_545 y
O1 Ba1 O3 92.2(4) . . y
O1 Ba1 O4 137.1(4) . 11 y
O1 Ba1 O4 78.2(4) . 8_554 y
O2 Ba1 O2 134.62(8) 12_645 2_665 y
O2 Ba1 O3 64.68(10) 2_665 12_545 y
O2 Ba1 O3 67.28(11) 12_645 . y
O2 Ba1 O3 114.91(11) 12_645 12_545 y
O2 Ba1 O4 134.51(11) 2_665 11 y
O2 Ba1 O4 72.38(11) 12_645 11 y
O2 Ba1 O4 97.06(11) 12_645 8_554 y
O2 Ba1 O4 125.57(10) 2_665 8_554 y
O3 Ba1 O2 67.93(11) . 2_665 y
O3 Ba1 O3 81.69(13) . 12_545 y
O3 Ba1 O4 162.01(11) . 8_554 y
O3 Ba1 O4 113.81(10) . 11 y
O4 Ba1 O3 70.57(10) 11 12_545 y
O4 Ba1 O3 114.11(10) 8_554 12_545 y
O4 Ba1 O4 66.82(12) 8_554 11 y
O1A Ba1 O2 83.1(7) . 12_645 y
O1A Ba1 O2 93.9(6) . 2_665 y
O1A Ba1 O3 158.1(7) . 12_545 y
O1A Ba1 O3 95.0(7) . . y
O1A Ba1 O4 129.5(6) . 11 y
F1A P1 Ba1 140.6(5) . 2_665 ?
F1A P1 F2A 100.3(6) . . ?
F2A P1 Ba1 114.5(4) . 2_665 ?
O1 P1 Ba1 76.5(8) . 2_665 ?
O1 P1 F1A 110.0(9) . . ?
O1 P1 F2A 109.1(8) . . ?
O1 P1 O2 117.5(9) . . ?
O2 P1 Ba1 43.1(2) . 2_665 ?
O2 P1 F1A 109.1(5) . . ?
O2 P1 F2A 109.5(5) . . ?
F3 P2 Ba1 112.90(17) . 12_545 ?
F3 P2 F4 98.8(2) . . ?
F4 P2 Ba1 144.50(15) . 12_545 ?
O3 P2 Ba1 76.85(15) . 12_545 ?
O3 P2 F3 110.1(2) . . ?
O3 P2 F4 107.6(2) . . ?
O3 P2 O4 119.7(2) . . ?
O4 P2 Ba1 46.39(15) . 12_545 ?
O4 P2 F3 109.6(2) . . ?
O4 P2 F4 108.9(2) . . ?
P2 F4 Ba1 146.1(2) . 15_554 ?
P1 O1 Ba1 161.6(11) . . ?
Ba1 O2 Ba1 107.42(12) 11_565 2_665 ?
P1 O2 Ba1 115.9(3) . 2_665 ?
P1 O2 Ba1 132.9(3) . 11_565 ?
P1A O2 Ba1 117.7(5) . 2_665 ?
P1A O2 Ba1 134.6(5) . 11_565 ?
Ba1 O3 Ba1 103.26(11) . 11 ?
P2 O3 Ba1 125.31(19) . 11 ?
P2 O3 Ba1 130.2(2) . . ?
Ba1 O4 Ba1 105.48(11) 16_444 12_545 ?
P2 O4 Ba1 111.63(19) . 12_545 ?
P2 O4 Ba1 142.7(2) . 16_444 ?
O2 P1A Ba1 41.5(4) . 2_665 ?
O2 P1A F1B 112.0(9) . . ?
O2 P1A F2B 104.9(9) . . ?
F1B P1A Ba1 116.8(9) . 2_665 ?
F1B P1A F2B 98.3(11) . . ?
O1A P1A Ba1 81.2(14) . 2_665 ?
O1A P1A O2 119.7(15) . . ?
O1A P1A F1B 109.5(15) . . ?
O1A P1A F2B 110.2(15) . . ?
F2B P1A Ba1 137.6(8) . 2_665 ?
P1A O1A Ba1 159.0(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2053708'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang'
;Xinjiang University
China
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2020-08-13
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(F12 Mg2 O12 P6), 2(H2 N0.5)'
_chemical_formula_sum            'F6 H4 Mg N O6 P3'
_chemical_formula_weight         345.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   5.411(4)
_cell_length_b                   15.201(12)
_cell_length_c                   12.681(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1043.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    929
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1053 before and 0.0464 after correction. 
The Ratio of minimum to maximum transmission is 0.9037. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_min   0.6738
_exptl_transmission_factor_max   0.7456
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                579
_reflns_number_total             695
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         695
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.193
_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)+(0.0836P)²+2.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All N(H,H) groups 
2. Restrained distances 
 N1-H1B 
 0.95 with sigma of 0.02 
 N1-H1A 
 0.95 with sigma of 0.02 
 H1A-H1B 
 1.57 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
4. Rigid body (RIGU) restrains 
 H1A, H1B, N1, H1A, H1B 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Mg1 Mg 0.5000 0.0000 0.0000 0.0193(5) Uani 1 4 d S T P . .
P1 P 0.0000 0.13589(7) 0.03533(9) 0.0245(4) Uani 1 2 d S T P . .
P2 P 0.5000 -0.08433(12) 0.2500 0.0303(5) Uani 1 4 d S T P . .
O1 O 0.2357(5) 0.0920(2) 0.0395(3) 0.0571(9) Uani 1 1 d . . . . .
O2 O 0.5000 -0.0364(4) 0.1538(4) 0.0742(15) Uani 1 2 d S TU P . .
F1 F 0.0000 0.2036(3) -0.0537(3) 0.0771(13) Uani 1 2 d S T P . .
F2 F 0.0000 0.2019(3) 0.1266(3) 0.0699(13) Uani 1 2 d S T P . .
F3 F 0.2869(8) -0.1503(3) 0.2500 0.0768(13) Uani 1 2 d S T P . .
N1 N 0.5000 0.1589(5) 0.2500 0.0384(14) Uani 1 4 d DS TU P . .
H1A H 0.357(7) 0.195(3) 0.2500 0.046 Uiso 1 2 d DRS TU P . .
H1B H 0.5000 0.130(3) 0.317(3) 0.046 Uiso 1 2 d DRS TU P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.062(3) . ?
Mg1 O1 2.062(3) 9_655 ?
Mg1 O1 2.062(3) 3 ?
Mg1 O1 2.062(3) 11_655 ?
Mg1 O2 2.027(5) 9_655 ?
Mg1 O2 2.027(5) . ?
P1 O1 1.440(3) 11 ?
P1 O1 1.440(3) . ?
P1 F1 1.528(4) . ?
P1 F2 1.532(4) . ?
P2 O2 1.421(4) 10_556 ?
P2 O2 1.421(4) . ?
P2 F3 1.528(4) . ?
P2 F3 1.528(4) 11_655 ?
N1 H1A 0.947(19) . ?
N1 H1B 0.954(19) . ?

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 Mg1 O1 87.83(18) . 11_655 ?
O1 Mg1 O1 180.0(2) 11_655 3 ?
O1 Mg1 O1 92.17(18) . 3 ?
O1 Mg1 O1 180.0 . 9_655 ?
O1 Mg1 O1 87.83(18) 3 9_655 ?
O1 Mg1 O1 92.17(18) 11_655 9_655 ?
O2 Mg1 O1 87.23(15) . 11_655 ?
O2 Mg1 O1 92.77(15) 9_655 . ?
O2 Mg1 O1 87.23(15) 9_655 9_655 ?
O2 Mg1 O1 92.77(15) 9_655 11_655 ?
O2 Mg1 O1 87.23(15) . . ?
O2 Mg1 O1 92.77(15) . 3 ?
O2 Mg1 O1 87.23(15) 9_655 3 ?
O2 Mg1 O1 92.77(15) . 9_655 ?
O2 Mg1 O2 180.0 . 9_655 ?
O1 P1 O1 124.6(3) 11 . ?
O1 P1 F1 109.82(15) 11 . ?
O1 P1 F1 109.82(15) . . ?
O1 P1 F2 106.03(16) 11 . ?
O1 P1 F2 106.03(16) . . ?
F1 P1 F2 96.7(3) . . ?
O2 P2 O2 118.3(5) 10_556 . ?
O2 P2 F3 109.66(16) 10_556 . ?
O2 P2 F3 109.66(16) 10_556 11_655 ?
O2 P2 F3 109.66(16) . . ?
O2 P2 F3 109.66(16) . 11_655 ?
F3 P2 F3 98.0(4) . 11_655 ?
P1 O1 Mg1 156.9(2) . . ?
P2 O2 Mg1 165.0(4) . . ?
H1A N1 H1B 105(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F2 0.947(19) 2.49(3) 3.193(3) 131(2) .
N1 H1A F2 0.947(19) 2.49(3) 3.193(3) 131(2) 4
N1 H1B O1 0.954(19) 2.388(19) 3.195(4) 142.2(10) 4_655
N1 H1B O1 0.954(19) 2.388(19) 3.195(4) 142.2(10) 10_556

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
O1 P1 O1 Mg1 48.6(7) 11 . . . ?
O2 P2 O2 Mg1 180.000(1) 10_556 . . . ?
F1 P1 O1 Mg1 -84.7(6) . . . . ?
F2 P1 O1 Mg1 171.8(5) . . . . ?
F3 P2 O2 Mg1 -53.24(19) . . . . ?
F3 P2 O2 Mg1 53.24(19) 11_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
