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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2254708'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al1 O6 P2, 1(O)'
_chemical_formula_sum            'Al O7 P2'
_chemical_formula_weight         200.92
_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
Al Al 0.0645 0.0514 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   5.1806(2)
_cell_length_b                   5.1806(2)
_cell_length_c                   12.8377(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     298.39(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.253
_cell_measurement_theta_min      4.526
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1313
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.803
_diffrn_reflns_theta_min         4.543
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                250
_reflns_number_total             272
_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       ?
_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    ?
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 98 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.231
_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)+(0.0508P)²+0.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Al1 Al 0.666667 0.333333 0.4868(3) 0.0069(9) Uani 1 6 d S T P . .
OW O 0.333333 0.666667 0.6889(11) 0.026(2) Uani 1 6 d S T P . .
P1 P 0.333333 0.666667 0.3680(2) 0.0075(7) Uani 1 6 d S T P . .
P2 P 1.000000 1.000000 0.5362(2) 0.0089(7) Uani 1 6 d S T P . .
O1 O 0.8378(5) 0.6755(10) 0.5741(4) 0.0107(11) Uani 1 2 d S T P . .
O2 O 0.4958(6) 0.5042(6) 0.3999(4) 0.0116(11) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0048(10) 0.0048(10) 0.011(2) 0.000 0.000 0.0024(5)
OW 0.024(3) 0.024(3) 0.030(6) 0.000 0.000 0.0120(15)
P1 0.0064(10) 0.0064(10) 0.0098(16) 0.000 0.000 0.0032(5)
P2 0.0061(9) 0.0061(9) 0.0145(18) 0.000 0.000 0.0030(4)
O1 0.0121(18) 0.004(2) 0.013(3) -0.001(2) -0.0007(11) 0.0021(11)
O2 0.0101(15) 0.0101(15) 0.017(3) 0.0011(12) -0.0011(12) 0.0068(17)

_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
Al1 O1 1.901(5) 3_665 ?
Al1 O1 1.901(5) 2_655 ?
Al1 O1 1.901(5) . ?
Al1 O2 1.896(6) 2_655 ?
Al1 O2 1.896(6) . ?
Al1 O2 1.896(6) 3_665 ?
P1 O2 1.514(5) . ?
P1 O2 1.514(6) 2_665 ?
P1 O2 1.514(6) 3_565 ?
P2 O1 1.535(5) 3_675 ?
P2 O1 1.535(5) . ?
P2 O1 1.535(5) 2_765 ?

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 Al1 O1 88.8(2) 2_655 . ?
O1 Al1 O1 88.8(2) 3_665 2_655 ?
O1 Al1 O1 88.8(2) 3_665 . ?
O2 Al1 O1 91.17(15) 2_655 2_655 ?
O2 Al1 O1 179.9(3) 2_655 . ?
O2 Al1 O1 91.17(15) 3_665 3_665 ?
O2 Al1 O1 91.17(15) . . ?
O2 Al1 O1 179.9(3) . 3_665 ?
O2 Al1 O1 91.17(15) 2_655 3_665 ?
O2 Al1 O1 179.9(3) 3_665 2_655 ?
O2 Al1 O1 91.17(15) . 2_655 ?
O2 Al1 O1 91.17(15) 3_665 . ?
O2 Al1 O2 88.9(3) 3_665 . ?
O2 Al1 O2 88.9(3) 2_655 3_665 ?
O2 Al1 O2 88.9(3) 2_655 . ?
O2 P1 O2 113.0(2) 2_665 3_565 ?
O2 P1 O2 113.0(2) 2_665 . ?
O2 P1 O2 113.0(2) 3_565 . ?
O1 P2 O1 110.5(2) 3_675 2_765 ?
O1 P2 O1 110.5(2) 3_675 . ?
O1 P2 O1 110.5(2) 2_765 . ?
P2 O1 Al1 125.4(4) . . ?
P1 O2 Al1 159.6(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
O1 Al1 O2 P1 -44.40(12) . . . . ?
O1 Al1 O2 P1 44.40(12) 2_655 . . . ?
O1 P2 O1 Al1 -118.7(3) 2_765 . . . ?
O1 P2 O1 Al1 118.7(3) 3_675 . . . ?
O2 Al1 O2 P1 135.55(13) 2_655 . . . ?
O2 Al1 O2 P1 -135.54(12) 3_665 . . . ?
O2 P1 O2 Al1 65.0(3) 2_665 . . . ?
O2 P1 O2 Al1 -65.0(3) 3_565 . . . ?

_shelx_res_file                  
;
TITL a in P6(3)mc
    a.res
    created by SHELXL-2018/3 at 11:59:19 on 13-Jul-2023
CELL 0.71073 5.1806 5.1806 12.8377 90 90 120
ZERR 2 0.0002 0.0002 0.001 0 0 0
LATT -1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -X,-Y,0.5+Z
SYMM +Y,-X+Y,0.5+Z
SYMM -Y+X,+X,0.5+Z
SYMM -Y,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SYMM +Y,+X,0.5+Z
SYMM -Y+X,-Y,0.5+Z
SYMM -X,-X+Y,0.5+Z
SFAC Al O P
UNIT 2 14 4

L.S. 4
PLAN  4
CONF
fmap 2
acta
MORE -1
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.050800    0.444500
FVAR       0.91281
AL1   1    0.666667    0.333333    0.486776    10.16667    0.00476    0.00476 =
         0.01122    0.00000    0.00000    0.00238
OW    2    0.333333    0.666667    0.688936    10.16667    0.02407    0.02407 =
         0.03018    0.00000    0.00000    0.01204
P1    3    0.333333    0.666667    0.368034    10.16667    0.00644    0.00644 =
         0.00976    0.00000    0.00000    0.00322
P2    3    1.000000    1.000000    0.536209    10.16667    0.00606    0.00606 =
         0.01451    0.00000    0.00000    0.00303
O1    2    0.837752    0.675505    0.574070    10.50000    0.01205    0.00430 =
         0.01303   -0.00143   -0.00072    0.00215
O2    2    0.495788    0.504212    0.399852    10.50000    0.01010    0.01010 =
         0.01688    0.00105   -0.00105    0.00681
HKLF 4




REM  a in P6(3)mc
REM wR2 = 0.0983, GooF = S = 1.234, Restrained GooF = 1.231 for all data
REM R1 = 0.0356 for 250 Fo > 4sig(Fo) and 0.0377 for all 272 data
REM 25 parameters refined using 0 restraints

END

WGHT      0.0508      0.4444

REM Highest difference peak  0.628,  deepest hole -0.551,  1-sigma level  0.119
Q1    1   0.3333  0.6667  0.2712  10.16667  0.05    0.63
Q2    1   1.0000  1.0000  0.4429  10.16667  0.05    0.53
Q3    1   0.4326  0.8651  0.6486  10.50000  0.05    0.42
Q4    1   0.4224  0.5776  0.4887  10.50000  0.05    0.33
;
_shelx_res_checksum              32294
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2254709'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al O5 P'
_chemical_formula_weight         137.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8925(6)
_cell_length_b                   7.1249(6)
_cell_length_c                   8.6411(14)
_cell_angle_alpha                89.340(11)
_cell_angle_beta                 67.136(12)
_cell_angle_gamma                87.675(7)
_cell_volume                     390.68(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2282
_cell_measurement_theta_min      2.8400
_cell_measurement_theta_max      28.1910

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            331
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         24.715
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.140
_diffrn_measured_fraction_theta_full 0.060
_diffrn_reflns_Laue_measured_fraction_max 0.140
_diffrn_reflns_Laue_measured_fraction_full 0.060
_diffrn_reflns_point_group_measured_fraction_max 0.140
_diffrn_reflns_point_group_measured_fraction_full 0.060
_reflns_number_total             224
_reflns_number_gt                204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.8425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         224
_refine_ls_number_parameters     133
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3268(12) 0.1652(9) 0.8755(9) 0.019(9) Uani 1 1 d . . . . .
P2 P 0.3064(11) 0.3245(11) 1.3676(10) 0.025(9) Uani 1 1 d . . . . .
Al1 Al 0.0000 0.0000 1.5000 0.018(9) Uani 1 2 d S U P . .
Al2 Al 0.0000 0.5000 1.0000 0.021(9) Uani 1 2 d S U P . .
Al3 Al 0.5000 0.5000 1.0000 0.018(9) Uani 1 2 d S U P . .
Al4 Al 0.5000 0.0000 0.5000 0.018(9) Uani 1 2 d S . P . .
O1 O 0.507(3) 0.286(3) 0.878(3) 0.023(9) Uani 1 1 d . U . . .
O2 O 0.217(3) 0.540(3) 1.060(2) 0.019(9) Uani 1 1 d . U . . .
O3 O 0.132(4) 0.195(3) 1.369(3) 0.029(9) Uani 1 1 d . U . . .
O4 O 0.236(4) -0.070(3) 1.525(3) 0.020(9) Uani 1 1 d . U . . .
O5 O 0.126(4) 0.651(4) 0.805(4) 0.033(10) Uani 1 1 d . U . . .
O6 O 0.076(4) -0.149(3) 1.300(3) 0.031(10) Uani 1 1 d . U . . .
O7 O 0.460(5) 0.354(3) 1.188(4) 0.032(10) Uani 1 1 d . . . . .
O8 O 0.399(4) 0.025(3) 0.732(3) 0.025(9) Uani 1 1 d . U . . .
O9 O 0.138(4) 0.295(3) 0.878(3) 0.026(9) Uani 1 1 d . U . . .
O10 O 0.417(4) 0.235(4) 1.470(4) 0.027(9) Uani 1 1 d . U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.026(9) 0.010(9) 0.019(9) -0.0021(17) -0.007(4) 0.004(2)
P2 0.020(9) 0.028(9) 0.027(9) 0.006(2) -0.011(4) 0.000(2)
Al1 0.019(9) 0.018(9) 0.015(9) -0.001(3) -0.005(4) 0.001(3)
Al2 0.020(9) 0.020(9) 0.025(9) -0.001(3) -0.011(4) 0.003(3)
Al3 0.017(9) 0.020(9) 0.019(9) -0.002(3) -0.008(4) 0.000(3)
Al4 0.014(10) 0.020(10) 0.019(10) -0.006(3) -0.008(5) 0.008(3)
O1 0.023(11) 0.025(11) 0.023(11) -0.003(5) -0.012(6) -0.003(6)
O2 0.014(11) 0.025(10) 0.018(10) -0.008(5) -0.007(6) 0.004(5)
O3 0.026(10) 0.033(11) 0.027(11) 0.010(6) -0.009(7) -0.001(6)
O4 0.016(11) 0.020(11) 0.025(11) -0.004(5) -0.009(6) -0.001(5)
O5 0.014(11) 0.038(13) 0.052(14) 0.003(9) -0.018(8) 0.002(7)
O6 0.031(13) 0.029(12) 0.028(12) -0.015(7) -0.007(8) 0.006(8)
O7 0.035(15) 0.024(12) 0.047(16) -0.006(8) -0.028(12) 0.005(7)
O8 0.032(11) 0.027(11) 0.014(11) -0.008(5) -0.007(6) -0.001(6)
O9 0.025(11) 0.017(11) 0.034(11) 0.002(6) -0.010(7) 0.004(6)
O10 0.027(11) 0.028(11) 0.030(11) 0.004(5) -0.015(6) 0.000(6)

_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
P1 O8 1.51(2) . ?
P1 O1 1.55(2) . ?
P1 O9 1.56(2) . ?
P2 O10 1.50(2) . ?
P2 O7 1.52(3) . ?
P2 O3 1.54(3) . ?
Al1 O4 1.77(2) 2_558 ?
Al1 O4 1.77(2) . ?
Al1 O3 1.82(2) . ?
Al1 O3 1.82(2) 2_558 ?
Al1 O6 1.92(2) 2_558 ?
Al1 O6 1.92(2) . ?
Al2 O2 1.794(18) . ?
Al2 O2 1.794(18) 2_567 ?
Al2 O9 1.82(2) . ?
Al2 O9 1.82(2) 2_567 ?
Al2 O5 1.91(3) . ?
Al2 O5 1.91(3) 2_567 ?
Al3 O2 1.825(18) 2_667 ?
Al3 O2 1.825(18) . ?
Al3 O7 1.85(3) . ?
Al3 O7 1.85(3) 2_667 ?
Al3 O1 1.85(2) 2_667 ?
Al3 O1 1.85(2) . ?
Al4 O10 1.80(3) 2_657 ?
Al4 O10 1.80(3) 1_554 ?
Al4 O4 1.83(2) 1_554 ?
Al4 O4 1.83(2) 2_657 ?
Al4 O8 1.86(2) 2_656 ?
Al4 O8 1.86(2) . ?
O4 Al4 1.83(2) 1_556 ?
O10 Al4 1.80(3) 1_556 ?

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
O8 P1 O1 112.8(12) . . ?
O8 P1 O9 112.4(15) . . ?
O1 P1 O9 110.1(12) . . ?
O10 P2 O7 110.7(14) . . ?
O10 P2 O3 108.8(15) . . ?
O7 P2 O3 109.4(15) . . ?
O4 Al1 O4 180.0 2_558 . ?
O4 Al1 O3 89.7(11) 2_558 . ?
O4 Al1 O3 90.3(11) . . ?
O4 Al1 O3 90.3(11) 2_558 2_558 ?
O4 Al1 O3 89.7(11) . 2_558 ?
O3 Al1 O3 180.0 . 2_558 ?
O4 Al1 O6 92.0(11) 2_558 2_558 ?
O4 Al1 O6 88.0(11) . 2_558 ?
O3 Al1 O6 91.7(13) . 2_558 ?
O3 Al1 O6 88.3(13) 2_558 2_558 ?
O4 Al1 O6 88.0(11) 2_558 . ?
O4 Al1 O6 92.0(11) . . ?
O3 Al1 O6 88.3(13) . . ?
O3 Al1 O6 91.7(13) 2_558 . ?
O6 Al1 O6 180.0 2_558 . ?
O2 Al2 O2 180.0(10) . 2_567 ?
O2 Al2 O9 91.0(10) . . ?
O2 Al2 O9 89.0(10) 2_567 . ?
O2 Al2 O9 89.0(10) . 2_567 ?
O2 Al2 O9 91.0(10) 2_567 2_567 ?
O9 Al2 O9 180.0 . 2_567 ?
O2 Al2 O5 90.0(10) . . ?
O2 Al2 O5 90.0(10) 2_567 . ?
O9 Al2 O5 89.0(12) . . ?
O9 Al2 O5 91.0(12) 2_567 . ?
O2 Al2 O5 90.0(10) . 2_567 ?
O2 Al2 O5 90.0(10) 2_567 2_567 ?
O9 Al2 O5 91.0(12) . 2_567 ?
O9 Al2 O5 89.0(12) 2_567 2_567 ?
O5 Al2 O5 180.0 . 2_567 ?
O2 Al3 O2 180.0 2_667 . ?
O2 Al3 O7 87.9(11) 2_667 . ?
O2 Al3 O7 92.1(11) . . ?
O2 Al3 O7 92.1(11) 2_667 2_667 ?
O2 Al3 O7 87.9(11) . 2_667 ?
O7 Al3 O7 180.0 . 2_667 ?
O2 Al3 O1 92.7(9) 2_667 2_667 ?
O2 Al3 O1 87.3(9) . 2_667 ?
O7 Al3 O1 90.3(10) . 2_667 ?
O7 Al3 O1 89.7(10) 2_667 2_667 ?
O2 Al3 O1 87.3(9) 2_667 . ?
O2 Al3 O1 92.7(9) . . ?
O7 Al3 O1 89.7(10) . . ?
O7 Al3 O1 90.3(10) 2_667 . ?
O1 Al3 O1 180.0 2_667 . ?
O10 Al4 O10 180.0(19) 2_657 1_554 ?
O10 Al4 O4 93.1(10) 2_657 1_554 ?
O10 Al4 O4 86.9(10) 1_554 1_554 ?
O10 Al4 O4 86.9(10) 2_657 2_657 ?
O10 Al4 O4 93.1(10) 1_554 2_657 ?
O4 Al4 O4 180.0 1_554 2_657 ?
O10 Al4 O8 93.6(13) 2_657 2_656 ?
O10 Al4 O8 86.4(13) 1_554 2_656 ?
O4 Al4 O8 92.2(11) 1_554 2_656 ?
O4 Al4 O8 87.8(11) 2_657 2_656 ?
O10 Al4 O8 86.4(13) 2_657 . ?
O10 Al4 O8 93.6(13) 1_554 . ?
O4 Al4 O8 87.8(11) 1_554 . ?
O4 Al4 O8 92.2(11) 2_657 . ?
O8 Al4 O8 180.0 2_656 . ?
P1 O1 Al3 130.6(14) . . ?
Al2 O2 Al3 144.4(11) . . ?
P2 O3 Al1 133.7(17) . . ?
Al1 O4 Al4 145.5(12) . 1_556 ?
P2 O7 Al3 142.2(16) . . ?
P1 O8 Al4 144.4(16) . . ?
P1 O9 Al2 133.8(15) . . ?
P2 O10 Al4 135.6(17) . 1_556 ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7


TITL a in P-1
CELL 0.71073   6.8925   7.1249   8.6411  89.340  67.136  87.675
ZERR    4.00   0.0006   0.0006   0.0014   0.011   0.012   0.007
LATT  1
SFAC O AL P
UNIT 20 4 4

L.S. 4
BOND
FMAP 2
PLAN 20
acta
shel 0.8 0.85
ISOR 0.006 O1 O2 O3 O4 O5 O6 O8 O9 O10
ISOR 0.003 Al1 Al2 Al3

WGHT    0.000000    5.842500
FVAR       0.48796
MOLE   1
P1    3    0.326778    0.165178    0.875523    11.00000    0.02620    0.01025 =
         0.01866   -0.00209   -0.00733    0.00380
P2    3    0.306355    0.324515    1.367648    11.00000    0.02042    0.02819 =
         0.02742    0.00618   -0.01102    0.00047
AL1   2    0.000000    0.000000    1.500000    10.50000    0.01892    0.01850 =
         0.01482   -0.00072   -0.00529    0.00094
AL2   2    0.000000    0.500000    1.000000    10.50000    0.01965    0.02047 =
         0.02472   -0.00140   -0.01098    0.00340
AL3   2    0.500000    0.500000    1.000000    10.50000    0.01714    0.01990 =
         0.01890   -0.00176   -0.00838   -0.00045
AL4   2    0.500000    0.000000    0.500000    10.50000    0.01401    0.02007 =
         0.01920   -0.00614   -0.00794    0.00801
O1    1    0.507401    0.285637    0.878203    11.00000    0.02257    0.02536 =
         0.02307   -0.00293   -0.01165   -0.00296
O2    1    0.216856    0.539913    1.059807    11.00000    0.01438    0.02483 =
         0.01773   -0.00756   -0.00683    0.00408
O3    1    0.131760    0.195075    1.368539    11.00000    0.02595    0.03259 =
         0.02729    0.01037   -0.00887   -0.00132
O4    1    0.235996   -0.069520    1.525352    11.00000    0.01574    0.02047 =
         0.02472   -0.00447   -0.00896   -0.00108
O5    1    0.125849    0.650550    0.804962    11.00000    0.01410    0.03824 =
         0.05214    0.00321   -0.01827    0.00166
O6    1    0.076401   -0.148742    1.300237    11.00000    0.03135    0.02929 =
         0.02801   -0.01513   -0.00741    0.00593
O7    1    0.459564    0.353661    1.187779    11.00000    0.03544    0.02365 =
         0.04709   -0.00591   -0.02833    0.00511
O8    1    0.398508    0.025467    0.732308    11.00000    0.03196    0.02719 =
         0.01424   -0.00776   -0.00698   -0.00078
O9    1    0.137574    0.294765    0.877779    11.00000    0.02528    0.01724 =
         0.03411    0.00193   -0.01004    0.00393
O10   1    0.417292    0.235247    1.469731    11.00000    0.02732    0.02811 =
         0.02983    0.00390   -0.01500    0.00037

HKLF 4

REM  a in P-1
REM R1 =  0.0916 for     204 Fo > 4sig(Fo)  and  0.0963 for all     224 data
REM    133 parameters refined using     72 restraints

END

WGHT      0.0000      5.7675

REM Highest difference peak  0.150,  deepest hole -0.160,  1-sigma level  0.039
Q1    1   0.7042  0.3523  0.6141  11.00000  0.05    0.15
Q2    1   0.2182 -0.0588  0.7467  11.00000  0.05    0.15
Q3    1   0.0327 -0.3707  1.2635  11.00000  0.05    0.14
Q4    1   0.4421  0.3964  1.6532  11.00000  0.05    0.14
Q5    1   0.2663  0.8266  0.7653  11.00000  0.05    0.14
Q6    1   0.0351  0.0860  1.0634  11.00000  0.05    0.14
Q7    1   0.3600  0.1465  0.6594  11.00000  0.05    0.13
Q8    1   0.2036  0.7760  0.9201  11.00000  0.05    0.13
Q9    1   0.3906 -0.0418  0.4924  11.00000  0.05    0.13
Q10   1   0.5772  0.5366  1.2207  11.00000  0.05    0.13
Q11   1   0.0244  0.2811  0.9210  11.00000  0.05    0.13
Q12   1   0.1557  0.4236  0.9779  11.00000  0.05    0.13
Q13   1   0.0301  0.0165  1.1755  11.00000  0.05    0.13
Q14   1   0.1702  0.6568  0.6193  11.00000  0.05    0.12
Q15   1   0.2334  0.0949  0.7851  11.00000  0.05    0.12
Q16   1   0.1716  0.1599  1.0153  11.00000  0.05    0.12
Q17   1   0.1995  0.1530  1.5011  11.00000  0.05    0.12
Q18   1   0.2622 -0.1213  1.3388  11.00000  0.05    0.12
Q19   1   0.1528 -0.3649  1.4032  11.00000  0.05    0.12
Q20   1   0.1353  0.0523  1.6000  11.00000  0.05    0.12
;
_shelx_res_checksum              54733
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2254711'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al3 O19.5 P6'
_chemical_formula_sum            'Al3 O19.50 P6'
_chemical_formula_weight         578.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   7.9101(7)
_cell_length_b                   7.9101(7)
_cell_length_c                   7.1057(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     385.04(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4420
_cell_measurement_theta_min      2.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                289
_reflns_number_total             342
_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       ?
_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    ?
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         342
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.142
_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)+(0.0923P)²+1.9093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Al1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Al1(0.25) O3(0.125)
;
_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
P1 P 0.3131(2) 0.3617(2) 0.250000 0.0139(5) Uani 1 2 d S T P . .
Al1 Al 0.666667 0.333333 0.0547(4) 0.0016(5) Uani 0.75 3 d S TU P . .
O1 O 0.2790(5) 0.4440(5) 0.0711(5) 0.0202(8) Uani 1 1 d . . . . .
O2 O 0.5172(7) 0.3826(7) 0.250000 0.0171(10) Uani 1 2 d S T P . .
O3 O 0.194(7) 0.167(6) 0.250000 0.082(12) Uani 0.25 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0143(9) 0.0138(8) 0.0122(9) 0.000 0.000 0.0060(6)
Al1 0.0019(5) 0.0019(5) 0.0010(7) 0.000 0.000 0.0010(2)
O1 0.0233(17) 0.0220(16) 0.0164(17) 0.0015(14) -0.0011(13) 0.0120(14)
O2 0.019(2) 0.024(2) 0.013(2) 0.000 0.000 0.0145(19)
O3 0.11(3) 0.08(3) 0.06(2) 0.000 0.000 0.04(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
P1 O1 1.513(4) . ?
P1 O1 1.513(4) 10_556 ?
P1 O2 1.538(5) . ?
P1 O3 1.35(4) . ?
Al1 Al1 2.775(5) 10_556 ?
Al1 O1 1.825(4) 7_665 ?
Al1 O1 1.825(4) 9_655 ?
Al1 O1 1.825(4) 8 ?
Al1 O2 1.984(4) 3_665 ?
Al1 O2 1.984(4) 2_655 ?
Al1 O2 1.984(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O1 114.3(3) . 10_556 ?
O1 P1 O2 110.93(17) . . ?
O1 P1 O2 110.93(17) 10_556 . ?
O3 P1 O1 108.6(10) . 10_556 ?
O3 P1 O1 108.6(10) . . ?
O3 P1 O2 103(2) . . ?
O1 Al1 Al1 119.35(13) 9_655 10_556 ?
O1 Al1 Al1 119.35(13) 7_665 10_556 ?
O1 Al1 Al1 119.35(13) 8 10_556 ?
O1 Al1 O1 98.02(17) 8 7_665 ?
O1 Al1 O1 98.02(17) 9_655 7_665 ?
O1 Al1 O1 98.02(17) 9_655 8 ?
O1 Al1 O2 91.67(17) 9_655 3_665 ?
O1 Al1 O2 91.91(17) 9_655 2_655 ?
O1 Al1 O2 164.98(19) 9_655 . ?
O1 Al1 O2 91.67(17) 7_665 . ?
O1 Al1 O2 91.67(17) 8 2_655 ?
O1 Al1 O2 164.98(19) 7_665 2_655 ?
O1 Al1 O2 164.98(19) 8 3_665 ?
O1 Al1 O2 91.91(17) 7_665 3_665 ?
O1 Al1 O2 91.91(17) 8 . ?
O2 Al1 Al1 45.63(11) . 10_556 ?
O2 Al1 Al1 45.63(11) 3_665 10_556 ?
O2 Al1 Al1 45.63(11) 2_655 10_556 ?
O2 Al1 O2 76.49(17) 2_655 3_665 ?
O2 Al1 O2 76.49(17) 3_665 . ?
O2 Al1 O2 76.49(17) 2_655 . ?
P1 O1 Al1 145.2(2) . 7_665 ?
P1 O2 Al1 132.48(15) . 10_556 ?
P1 O2 Al1 132.48(15) . . ?
Al1 O2 Al1 88.7(2) . 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 Al1 49.9(6) 10_556 . . 7_665 ?
O1 P1 O2 Al1 -172.6(3) 10_556 . . . ?
O1 P1 O2 Al1 44.4(4) 10_556 . . 10_556 ?
O1 P1 O2 Al1 172.6(3) . . . 10_556 ?
O1 P1 O2 Al1 -44.4(4) . . . . ?
O2 P1 O1 Al1 -76.4(4) . . . 7_665 ?
O3 P1 O1 Al1 171(2) . . . 7_665 ?
O3 P1 O2 Al1 71.5(3) . . . . ?
O3 P1 O2 Al1 -71.5(3) . . . 10_556 ?

_shelx_res_file                  
;
TITL a in P6(3)/m
    a.res
    created by SHELXL-2018/3 at 10:35:27 on 13-Jul-2023
CELL 0.71073 7.9101 7.9101 7.1057 90 90 120
ZERR 1 0.0007 0.0007 0.0008 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -X,-Y,0.5+Z
SYMM +Y,-X+Y,0.5+Z
SYMM -Y+X,+X,0.5+Z
SFAC Al O P
UNIT 3 19.5 6
ISOR 0.0005 0.001 Al1

L.S. 4
PLAN  1
CONF
fmap 2
acta
MORE -1
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.092300    1.909300
FVAR       0.69057
P1    3    0.313065    0.361658    0.250000    10.50000    0.01431    0.01378 =
         0.01223    0.00000    0.00000    0.00597
AL1   1    0.666667    0.333333    0.054739    10.25000    0.00194    0.00194 =
         0.00102    0.00000    0.00000    0.00097
O1    2    0.278963    0.444024    0.071121    11.00000    0.02328    0.02197 =
         0.01636    0.00147   -0.00107    0.01203
O2    2    0.517161    0.382600    0.250000    10.50000    0.01924    0.02437 =
         0.01269    0.00000    0.00000    0.01455
O3    2    0.193716    0.166597    0.250000    10.12500    0.11031    0.07559 =
         0.05694    0.00000    0.00000    0.04486
HKLF 4




REM  a in P6(3)/m
REM wR2 = 0.1749, GooF = S = 1.149, Restrained GooF = 1.142 for all data
REM R1 = 0.0603 for 289 Fo > 4sig(Fo) and 0.0668 for all 342 data
REM 31 parameters refined using 6 restraints

END

WGHT      0.0923      1.9093

REM Highest difference peak  1.685,  deepest hole -0.572,  1-sigma level  0.178
Q1    1   0.1042  0.3194  0.0964  11.00000  0.05    0.49
;
_shelx_res_checksum              68818
_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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2254710'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca O3 P'
_chemical_formula_weight         119.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   6.6920(2)
_cell_length_b                   6.6920(2)
_cell_length_c                   13.0305(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     583.54(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4953
_cell_measurement_theta_min      0.82516
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5046
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         29.233
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             712
_reflns_number_gt                690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.486
_reflns_Friedel_fraction_max     0.835
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         712
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.81840(10) 0.39748(9) 0.13101(5) 0.0098(2) Uani 1 1 d . . . . .
P1 P 1.29747(14) 0.57104(13) 0.10517(6) 0.0091(2) Uani 1 1 d . . . . .
Q1 O 1.3396(4) 0.7661(4) 0.04989(17) 0.0137(5) Uani 1 1 d . . . . .
Q2 O 1.4778(4) 0.4405(3) 0.12611(19) 0.0140(5) Uani 1 1 d . . . . .
O3 O 1.1366(4) 0.4403(4) 0.05370(18) 0.0118(5) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0080(4) 0.0100(4) 0.0114(3) 0.0003(2) -0.0004(3) 0.0001(3)
P1 0.0088(4) 0.0081(4) 0.0103(4) -0.0002(3) -0.0006(3) -0.0010(3)
Q1 0.0165(14) 0.0080(12) 0.0165(10) 0.0014(9) 0.0002(11) -0.0002(10)
Q2 0.0096(13) 0.0134(12) 0.0190(11) -0.0005(10) -0.0023(10) 0.0007(9)
O3 0.0080(12) 0.0135(13) 0.0139(10) -0.0015(9) 0.0007(9) -0.0053(10)

_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
Ca1 Q2 2.298(2) 1_455 ?
Ca1 O3 2.373(2) . ?
Ca1 O3 2.404(2) 4_565 ?
Ca1 Q1 2.414(2) 7_545 ?
Ca1 Q1 2.429(2) 6_465 ?
Ca1 Q2 2.502(2) 6_455 ?
Ca1 O3 2.704(3) 6_455 ?
Ca1 P1 3.1437(10) 6_455 ?
Ca1 P1 3.4264(11) . ?
Ca1 P1 3.5580(10) 7_545 ?
Ca1 P1 3.5639(10) 6_465 ?
Ca1 Ca1 3.7135(13) 8_665 ?
P1 Q2 1.515(2) . ?
P1 Q1 1.517(2) . ?
P1 O3 1.541(2) . ?
P1 Ca1 3.1437(10) 6 ?
P1 Ca1 3.5580(10) 7_655 ?
P1 Ca1 3.5639(10) 6_565 ?
Q1 Ca1 2.414(2) 7_655 ?
Q1 Ca1 2.429(2) 6_565 ?
Q2 Ca1 2.298(2) 1_655 ?
Q2 Ca1 2.502(2) 6 ?
O3 Ca1 2.404(2) 3_644 ?
O3 Ca1 2.704(3) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Q2 Ca1 O3 149.66(9) 1_455 . ?
Q2 Ca1 O3 111.98(9) 1_455 4_565 ?
O3 Ca1 O3 95.99(6) . 4_565 ?
Q2 Ca1 Q1 81.32(9) 1_455 7_545 ?
O3 Ca1 Q1 74.64(8) . 7_545 ?
O3 Ca1 Q1 161.39(9) 4_565 7_545 ?
Q2 Ca1 Q1 87.26(9) 1_455 6_465 ?
O3 Ca1 Q1 89.60(9) . 6_465 ?
O3 Ca1 Q1 73.81(8) 4_565 6_465 ?
Q1 Ca1 Q1 121.27(9) 7_545 6_465 ?
Q2 Ca1 Q2 122.34(7) 1_455 6_455 ?
O3 Ca1 Q2 73.19(8) . 6_455 ?
O3 Ca1 Q2 78.71(8) 4_565 6_455 ?
Q1 Ca1 Q2 83.15(9) 7_545 6_455 ?
Q1 Ca1 Q2 145.75(9) 6_465 6_455 ?
Q2 Ca1 O3 70.57(8) 1_455 6_455 ?
O3 Ca1 O3 129.65(7) . 6_455 ?
O3 Ca1 O3 77.22(9) 4_565 6_455 ?
Q1 Ca1 O3 96.19(8) 7_545 6_455 ?
Q1 Ca1 O3 133.19(8) 6_465 6_455 ?
Q2 Ca1 O3 56.50(7) 6_455 6_455 ?
Q2 Ca1 P1 94.72(6) 1_455 6_455 ?
O3 Ca1 P1 100.64(6) . 6_455 ?
O3 Ca1 P1 82.35(6) 4_565 6_455 ?
Q1 Ca1 P1 83.66(7) 7_545 6_455 ?
Q1 Ca1 P1 154.94(6) 6_465 6_455 ?
Q2 Ca1 P1 28.32(6) 6_455 6_455 ?
O3 Ca1 P1 29.34(5) 6_455 6_455 ?
Q2 Ca1 P1 151.97(7) 1_455 . ?
O3 Ca1 P1 22.75(6) . . ?
O3 Ca1 P1 78.86(6) 4_565 . ?
Q1 Ca1 P1 95.40(6) 7_545 . ?
Q1 Ca1 P1 70.58(7) 6_465 . ?
Q2 Ca1 P1 84.48(6) 6_455 . ?
O3 Ca1 P1 137.32(6) 6_455 . ?
P1 Ca1 P1 112.67(3) 6_455 . ?
Q2 Ca1 P1 62.49(7) 1_455 7_545 ?
O3 Ca1 P1 94.19(6) . 7_545 ?
O3 Ca1 P1 161.71(7) 4_565 7_545 ?
Q1 Ca1 P1 19.58(6) 7_545 7_545 ?
Q1 Ca1 P1 121.48(6) 6_465 7_545 ?
Q2 Ca1 P1 89.79(6) 6_455 7_545 ?
O3 Ca1 P1 84.58(5) 6_455 7_545 ?
P1 Ca1 P1 80.86(3) 6_455 7_545 ?
P1 Ca1 P1 114.46(2) . 7_545 ?
Q2 Ca1 P1 80.64(6) 1_455 6_465 ?
O3 Ca1 P1 86.35(6) . 6_465 ?
O3 Ca1 P1 93.49(6) 4_565 6_465 ?
Q1 Ca1 P1 101.75(7) 7_545 6_465 ?
Q1 Ca1 P1 19.70(5) 6_465 6_465 ?
Q2 Ca1 P1 157.01(6) 6_455 6_465 ?
O3 Ca1 P1 143.18(6) 6_455 6_465 ?
P1 Ca1 P1 172.17(4) 6_455 6_465 ?
P1 Ca1 P1 72.75(2) . 6_465 ?
P1 Ca1 P1 102.31(2) 7_545 6_465 ?
Q2 Ca1 Ca1 71.70(6) 1_455 8_665 ?
O3 Ca1 Ca1 138.64(6) . 8_665 ?
O3 Ca1 Ca1 46.65(6) 4_565 8_665 ?
Q1 Ca1 Ca1 134.14(7) 7_545 8_665 ?
Q1 Ca1 Ca1 94.23(6) 6_465 8_665 ?
Q2 Ca1 Ca1 81.10(6) 6_455 8_665 ?
O3 Ca1 Ca1 40.28(5) 6_455 8_665 ?
P1 Ca1 Ca1 63.05(2) 6_455 8_665 ?
P1 Ca1 Ca1 125.31(3) . 8_665 ?
P1 Ca1 Ca1 117.91(3) 7_545 8_665 ?
P1 Ca1 Ca1 109.31(2) 6_465 8_665 ?
Q2 P1 Q1 115.69(15) . . ?
Q2 P1 O3 107.91(14) . . ?
Q1 P1 O3 114.31(15) . . ?
Q2 P1 Ca1 51.61(10) . 6 ?
Q1 P1 Ca1 151.27(10) . 6 ?
O3 P1 Ca1 59.31(10) . 6 ?
Q2 P1 Ca1 122.16(10) . . ?
Q1 P1 Ca1 120.81(11) . . ?
O3 P1 Ca1 36.55(9) . . ?
Ca1 P1 Ca1 72.42(2) 6 . ?
Q2 P1 Ca1 105.92(10) . 7_655 ?
Q1 P1 Ca1 32.23(9) . 7_655 ?
O3 P1 Ca1 91.09(9) . 7_655 ?
Ca1 P1 Ca1 120.34(3) 6 7_655 ?
Ca1 P1 Ca1 114.75(3) . 7_655 ?
Q2 P1 Ca1 122.35(10) . 6_565 ?
Q1 P1 Ca1 32.67(9) . 6_565 ?
O3 P1 Ca1 128.04(10) . 6_565 ?
Ca1 P1 Ca1 172.17(4) 6 6_565 ?
Ca1 P1 Ca1 111.72(3) . 6_565 ?
Ca1 P1 Ca1 64.66(2) 7_655 6_565 ?
P1 Q1 Ca1 128.18(13) . 7_655 ?
P1 Q1 Ca1 127.62(13) . 6_565 ?
Ca1 Q1 Ca1 103.70(9) 7_655 6_565 ?
P1 Q2 Ca1 150.16(15) . 1_655 ?
P1 Q2 Ca1 100.07(12) . 6 ?
Ca1 Q2 Ca1 108.10(9) 1_655 6 ?
P1 O3 Ca1 120.71(13) . . ?
P1 O3 Ca1 131.79(13) . 3_644 ?
Ca1 O3 Ca1 105.73(9) . 3_644 ?
P1 O3 Ca1 91.35(11) . 6 ?
Ca1 O3 Ca1 99.74(8) . 6 ?
Ca1 O3 Ca1 93.07(8) 3_644 6 ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.155

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7


TITL a in P4(3)2(1)2
CELL 0.71073   6.6920   6.6920  13.0305  90.000  90.000  90.000
ZERR    8.00   0.0002   0.0002   0.0007   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, 0.5+Z
SYMM 0.5-Y, 0.5+X, 0.75+Z
SYMM 0.5+Y, 0.5-X, 0.25+Z
SYMM 0.5-X, 0.5+Y, 0.75-Z
SYMM 0.5+X, 0.5-Y, 0.25-Z
SYMM Y, X, -Z
SYMM -Y, -X, 0.5-Z
SFAC O  P Ca
UNIT 24  8 8

L.S. 4
BOND
acta
FMAP 2
PLAN 20

WGHT    0.035300    0.446100
FVAR       0.49177
MOLE   1
CA1   3    0.818401    0.397484    0.131010    11.00000    0.00797    0.01000 =
         0.01144    0.00029   -0.00044    0.00010
P1    2    1.297472    0.571043    0.105170    11.00000    0.00882    0.00808 =
         0.01028   -0.00024   -0.00056   -0.00101
Q1    1    1.339633    0.766067    0.049887    11.00000    0.01652    0.00801 =
         0.01654    0.00137    0.00018   -0.00019
Q2    1    1.477836    0.440490    0.126115    11.00000    0.00961    0.01339 =
         0.01901   -0.00047   -0.00233    0.00070
O3    1    1.136627    0.440286    0.053699    11.00000    0.00800    0.01349 =
         0.01387   -0.00152    0.00067   -0.00528
HKLF 4

REM  a in P4(3)2(1)2
REM R1 =  0.0243 for     690 Fo > 4sig(Fo)  and  0.0251 for all     712 data
REM     46 parameters refined using      0 restraints

END

WGHT      0.0353      0.4461

REM Highest difference peak  0.704,  deepest hole -0.513,  1-sigma level  0.155
Q1    1   1.2129  0.6119  0.1975  11.00000  0.05    0.70
Q2    1   1.3939  0.7375 -0.0292  11.00000  0.05    0.31
Q3    1   1.1455  0.3611 -0.0165  11.00000  0.05    0.30
Q4    1   1.1280  0.3218  0.0462  11.00000  0.05    0.30
Q5    1   1.0812  0.3832  0.0551  11.00000  0.05    0.30
Q6    1   1.1392  0.4675  0.0175  11.00000  0.05    0.29
Q7    1   1.4973  0.7718 -0.0311  11.00000  0.05    0.28
Q8    1   1.2035  0.4921  0.0617  11.00000  0.05    0.27
Q9    1   1.3953  0.7909  0.0518  11.00000  0.05    0.27
Q10   1   1.1949  0.4043 -0.0007  11.00000  0.05    0.26
Q11   1   1.3482  0.3482  0.0000  10.50000  0.05    0.26
Q12   1   1.4993  0.7544  0.0278  11.00000  0.05    0.26
Q13   1   1.3486  0.6624  0.0434  11.00000  0.05    0.26
Q14   1   1.4023  0.7286  0.2197  11.00000  0.05    0.26
Q15   1   1.0176  0.6620  0.0285  11.00000  0.05    0.25
Q16   1   1.1687  0.8511 -0.0020  11.00000  0.05    0.24
Q17   1   1.0756  0.2402  0.0304  11.00000  0.05    0.24
Q18   1   1.0466  0.4156 -0.0058  11.00000  0.05    0.24
Q19   1   1.4197  0.5008  0.0645  11.00000  0.05    0.24
Q20   1   1.3808  0.5434  0.2479  11.00000  0.05    0.23
;
_shelx_res_checksum              41539
