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

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

data_x
_database_code_depnum_ccdc_archive 'CCDC 2207961'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2022-09-18 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Al Ca2 P3 Pt7'
_chemical_formula_sum            'Al Ca2 P3 Pt7'
_chemical_formula_weight         1565.68

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

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

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

_cell_length_a                   3.9893(6)
_cell_length_b                   3.9893(6)
_cell_length_c                   26.832(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     427.02(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    832
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    12.177
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    115.985
_shelx_estimated_absorpt_T_min   0.090
_shelx_estimated_absorpt_T_max   0.205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_T_max  0.0119
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            1067
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         28.964
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             220
_reflns_number_gt                201
_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       
;
APEX3 (Bruker, 2019)
;
_computing_cell_refinement       
;
SAINT (Bruker, 2019)
;
_computing_data_reduction        
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_structure_solution    
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement  
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2020)
;
_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)+(0.0289P)²+0.0467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00142(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         220
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.000000 0.000000 0.3347(2) 0.0196(12) Uani 1 8 d S T P . .
Al1 Al 0.000000 0.000000 0.500000 0.0086(19) Uani 1 16 d S T P . .
Pt3 Pt 0.000000 0.000000 0.000000 0.0148(3) Uani 1 16 d S T P . .
Pt2 Pt 0.000000 0.000000 0.20675(4) 0.0135(3) Uani 1 8 d S T P . .
Pt1 Pt 0.000000 0.500000 0.07178(3) 0.0138(3) Uani 1 4 d S T P . .
P2 P 0.500000 0.000000 0.250000 0.013(4) Uani 0.50(4) 8 d S T . . .
P1 P 0.000000 0.000000 0.1231(3) 0.0132(12) Uani 1 8 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 P2 3.025(5) 25_545 ?
Ca1 P2 3.025(5) 1_455 ?
Ca1 P2 3.025(5) 25 ?
Ca1 P2 3.025(5) . ?
Ca1 Pt2 3.033(2) 25_445 ?
Ca1 Pt2 3.033(2) 25 ?
Ca1 Pt2 3.033(2) 25_455 ?
Ca1 Pt2 3.033(2) 25_545 ?
Ca1 P1 3.039(3) 25 ?
Ca1 P1 3.039(3) 25_445 ?
Ca1 P1 3.039(3) 25_455 ?
Ca1 P1 3.039(3) 25_545 ?
Al1 Pt1 2.7727(6) 27_445 ?
Al1 Pt1 2.7727(6) 11 ?
Al1 Pt1 2.7727(6) 25_455 ?
Al1 Pt1 2.7727(6) 9_545 ?
Al1 Pt1 2.7727(6) 27_455 ?
Al1 Pt1 2.7727(6) 9_445 ?
Al1 Pt1 2.7727(6) 11_545 ?
Al1 Pt1 2.7727(6) 25 ?
Al1 Pt3 2.8209(4) 9 ?
Al1 Pt3 2.8209(4) 9_445 ?
Al1 Pt3 2.8209(4) 9_455 ?
Al1 Pt3 2.8209(4) 9_545 ?
Pt3 Pt1 2.7727(6) . ?
Pt3 Pt1 2.7727(6) 19_455 ?
Pt3 Pt1 2.7727(6) 3_655 ?
Pt3 Pt1 2.7727(6) 17 ?
Pt3 Pt1 2.7727(6) 19 ?
Pt3 Pt1 2.7727(6) 3 ?
Pt3 Pt1 2.7727(6) 1_545 ?
Pt3 Pt1 2.7727(6) 17_565 ?
Pt2 P1 2.244(7) . ?
Pt2 P2 2.3077(6) 25 ?
Pt2 P2 2.3077(6) . ?
Pt2 P2 2.3077(6) 25_545 ?
Pt2 P2 2.3077(6) 1_455 ?
Pt1 P1 2.424(4) 1_565 ?
Pt1 P1 2.424(4) . ?
Pt1 Pt1 2.8209(4) 3_665 ?
Pt1 Pt1 2.8209(4) 3 ?
Pt1 Pt1 2.8209(4) 3_565 ?
Pt1 Pt1 2.8209(4) 3_655 ?

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
P2 Ca1 P2 55.59(9) 25_545 1_455 ?
P2 Ca1 P2 82.51(15) 25_545 25 ?
P2 Ca1 P2 55.59(9) 1_455 25 ?
P2 Ca1 P2 55.59(9) 25_545 . ?
P2 Ca1 P2 82.51(15) 1_455 . ?
P2 Ca1 P2 55.59(9) 25 . ?
P2 Ca1 Pt2 44.79(5) 25_545 25_445 ?
P2 Ca1 Pt2 44.79(5) 1_455 25_445 ?
P2 Ca1 Pt2 99.07(15) 25 25_445 ?
P2 Ca1 Pt2 99.07(15) . 25_445 ?
P2 Ca1 Pt2 99.07(15) 25_545 25 ?
P2 Ca1 Pt2 99.07(15) 1_455 25 ?
P2 Ca1 Pt2 44.79(5) 25 25 ?
P2 Ca1 Pt2 44.79(5) . 25 ?
Pt2 Ca1 Pt2 136.9(2) 25_445 25 ?
P2 Ca1 Pt2 99.07(15) 25_545 25_455 ?
P2 Ca1 Pt2 44.79(5) 1_455 25_455 ?
P2 Ca1 Pt2 44.79(5) 25 25_455 ?
P2 Ca1 Pt2 99.07(15) . 25_455 ?
Pt2 Ca1 Pt2 82.25(7) 25_445 25_455 ?
Pt2 Ca1 Pt2 82.25(7) 25 25_455 ?
P2 Ca1 Pt2 44.79(5) 25_545 25_545 ?
P2 Ca1 Pt2 99.07(15) 1_455 25_545 ?
P2 Ca1 Pt2 99.07(15) 25 25_545 ?
P2 Ca1 Pt2 44.79(5) . 25_545 ?
Pt2 Ca1 Pt2 82.25(7) 25_445 25_545 ?
Pt2 Ca1 Pt2 82.25(7) 25 25_545 ?
Pt2 Ca1 Pt2 136.9(2) 25_455 25_545 ?
P2 Ca1 P1 135.44(13) 25_545 25 ?
P2 Ca1 P1 135.44(13) 1_455 25 ?
P2 Ca1 P1 81.19(11) 25 25 ?
P2 Ca1 P1 81.19(11) . 25 ?
Pt2 Ca1 P1 179.7(2) 25_445 25 ?
Pt2 Ca1 P1 43.38(12) 25 25 ?
Pt2 Ca1 P1 97.85(4) 25_455 25 ?
Pt2 Ca1 P1 97.85(4) 25_545 25 ?
P2 Ca1 P1 81.19(11) 25_545 25_445 ?
P2 Ca1 P1 81.19(11) 1_455 25_445 ?
P2 Ca1 P1 135.44(13) 25 25_445 ?
P2 Ca1 P1 135.44(13) . 25_445 ?
Pt2 Ca1 P1 43.38(12) 25_445 25_445 ?
Pt2 Ca1 P1 179.7(2) 25 25_445 ?
Pt2 Ca1 P1 97.85(4) 25_455 25_445 ?
Pt2 Ca1 P1 97.85(4) 25_545 25_445 ?
P1 Ca1 P1 136.3(3) 25 25_445 ?
P2 Ca1 P1 135.44(13) 25_545 25_455 ?
P2 Ca1 P1 81.19(11) 1_455 25_455 ?
P2 Ca1 P1 81.19(11) 25 25_455 ?
P2 Ca1 P1 135.44(13) . 25_455 ?
Pt2 Ca1 P1 97.85(4) 25_445 25_455 ?
Pt2 Ca1 P1 97.85(4) 25 25_455 ?
Pt2 Ca1 P1 43.38(12) 25_455 25_455 ?
Pt2 Ca1 P1 179.7(2) 25_545 25_455 ?
P1 Ca1 P1 82.05(11) 25 25_455 ?
P1 Ca1 P1 82.05(11) 25_445 25_455 ?
P2 Ca1 P1 81.19(11) 25_545 25_545 ?
P2 Ca1 P1 135.44(13) 1_455 25_545 ?
P2 Ca1 P1 135.44(13) 25 25_545 ?
P2 Ca1 P1 81.19(11) . 25_545 ?
Pt2 Ca1 P1 97.85(4) 25_445 25_545 ?
Pt2 Ca1 P1 97.85(4) 25 25_545 ?
Pt2 Ca1 P1 179.7(2) 25_455 25_545 ?
Pt2 Ca1 P1 43.38(12) 25_545 25_545 ?
P1 Ca1 P1 82.05(11) 25 25_545 ?
P1 Ca1 P1 82.05(11) 25_445 25_545 ?
P1 Ca1 P1 136.3(3) 25_455 25_545 ?
Pt1 Al1 Pt1 180.00(2) 27_445 11 ?
Pt1 Al1 Pt1 61.152(15) 27_445 25_455 ?
Pt1 Al1 Pt1 118.848(15) 11 25_455 ?
Pt1 Al1 Pt1 118.848(15) 27_445 9_545 ?
Pt1 Al1 Pt1 61.152(15) 11 9_545 ?
Pt1 Al1 Pt1 180.00(2) 25_455 9_545 ?
Pt1 Al1 Pt1 92.01(3) 27_445 27_455 ?
Pt1 Al1 Pt1 87.99(3) 11 27_455 ?
Pt1 Al1 Pt1 61.152(15) 25_455 27_455 ?
Pt1 Al1 Pt1 118.848(16) 9_545 27_455 ?
Pt1 Al1 Pt1 118.848(15) 27_445 9_445 ?
Pt1 Al1 Pt1 61.152(15) 11 9_445 ?
Pt1 Al1 Pt1 87.99(3) 25_455 9_445 ?
Pt1 Al1 Pt1 92.01(3) 9_545 9_445 ?
Pt1 Al1 Pt1 118.848(15) 27_455 9_445 ?
Pt1 Al1 Pt1 87.99(3) 27_445 11_545 ?
Pt1 Al1 Pt1 92.01(3) 11 11_545 ?
Pt1 Al1 Pt1 118.848(15) 25_455 11_545 ?
Pt1 Al1 Pt1 61.152(15) 9_545 11_545 ?
Pt1 Al1 Pt1 180.0 27_455 11_545 ?
Pt1 Al1 Pt1 61.152(15) 9_445 11_545 ?
Pt1 Al1 Pt1 61.152(15) 27_445 25 ?
Pt1 Al1 Pt1 118.848(16) 11 25 ?
Pt1 Al1 Pt1 92.01(3) 25_455 25 ?
Pt1 Al1 Pt1 87.99(3) 9_545 25 ?
Pt1 Al1 Pt1 61.152(15) 27_455 25 ?
Pt1 Al1 Pt1 180.0 9_445 25 ?
Pt1 Al1 Pt1 118.848(15) 11_545 25 ?
Pt1 Al1 Pt3 120.576(8) 27_445 9 ?
Pt1 Al1 Pt3 59.424(8) 11 9 ?
Pt1 Al1 Pt3 120.576(8) 25_455 9 ?
Pt1 Al1 Pt3 59.424(8) 9_545 9 ?
Pt1 Al1 Pt3 59.424(8) 27_455 9 ?
Pt1 Al1 Pt3 120.576(8) 9_445 9 ?
Pt1 Al1 Pt3 120.576(8) 11_545 9 ?
Pt1 Al1 Pt3 59.424(8) 25 9 ?
Pt1 Al1 Pt3 59.424(8) 27_445 9_445 ?
Pt1 Al1 Pt3 120.576(8) 11 9_445 ?
Pt1 Al1 Pt3 59.424(8) 25_455 9_445 ?
Pt1 Al1 Pt3 120.576(8) 9_545 9_445 ?
Pt1 Al1 Pt3 120.576(8) 27_455 9_445 ?
Pt1 Al1 Pt3 59.424(8) 9_445 9_445 ?
Pt1 Al1 Pt3 59.424(8) 11_545 9_445 ?
Pt1 Al1 Pt3 120.576(8) 25 9_445 ?
Pt3 Al1 Pt3 180.0 9 9_445 ?
Pt1 Al1 Pt3 120.576(8) 27_445 9_455 ?
Pt1 Al1 Pt3 59.424(8) 11 9_455 ?
Pt1 Al1 Pt3 59.424(8) 25_455 9_455 ?
Pt1 Al1 Pt3 120.576(8) 9_545 9_455 ?
Pt1 Al1 Pt3 59.424(8) 27_455 9_455 ?
Pt1 Al1 Pt3 59.424(8) 9_445 9_455 ?
Pt1 Al1 Pt3 120.576(8) 11_545 9_455 ?
Pt1 Al1 Pt3 120.576(8) 25 9_455 ?
Pt3 Al1 Pt3 90.0 9 9_455 ?
Pt3 Al1 Pt3 90.0 9_445 9_455 ?
Pt1 Al1 Pt3 59.424(8) 27_445 9_545 ?
Pt1 Al1 Pt3 120.576(8) 11 9_545 ?
Pt1 Al1 Pt3 120.576(8) 25_455 9_545 ?
Pt1 Al1 Pt3 59.424(8) 9_545 9_545 ?
Pt1 Al1 Pt3 120.576(8) 27_455 9_545 ?
Pt1 Al1 Pt3 120.576(8) 9_445 9_545 ?
Pt1 Al1 Pt3 59.424(8) 11_545 9_545 ?
Pt1 Al1 Pt3 59.424(8) 25 9_545 ?
Pt3 Al1 Pt3 90.0 9 9_545 ?
Pt3 Al1 Pt3 90.0 9_445 9_545 ?
Pt3 Al1 Pt3 180.0 9_455 9_545 ?
Pt1 Pt3 Pt1 118.847(15) . 19_455 ?
Pt1 Pt3 Pt1 61.153(15) . 3_655 ?
Pt1 Pt3 Pt1 180.00(2) 19_455 3_655 ?
Pt1 Pt3 Pt1 180.0 . 17 ?
Pt1 Pt3 Pt1 61.152(15) 19_455 17 ?
Pt1 Pt3 Pt1 118.848(15) 3_655 17 ?
Pt1 Pt3 Pt1 118.847(15) . 19 ?
Pt1 Pt3 Pt1 92.01(3) 19_455 19 ?
Pt1 Pt3 Pt1 87.99(3) 3_655 19 ?
Pt1 Pt3 Pt1 61.152(15) 17 19 ?
Pt1 Pt3 Pt1 61.153(15) . 3 ?
Pt1 Pt3 Pt1 87.99(3) 19_455 3 ?
Pt1 Pt3 Pt1 92.01(3) 3_655 3 ?
Pt1 Pt3 Pt1 118.848(15) 17 3 ?
Pt1 Pt3 Pt1 180.00(2) 19 3 ?
Pt1 Pt3 Pt1 92.01(3) . 1_545 ?
Pt1 Pt3 Pt1 118.848(15) 19_455 1_545 ?
Pt1 Pt3 Pt1 61.152(15) 3_655 1_545 ?
Pt1 Pt3 Pt1 87.99(3) 17 1_545 ?
Pt1 Pt3 Pt1 118.848(15) 19 1_545 ?
Pt1 Pt3 Pt1 61.152(15) 3 1_545 ?
Pt1 Pt3 Pt1 87.99(3) . 17_565 ?
Pt1 Pt3 Pt1 61.152(15) 19_455 17_565 ?
Pt1 Pt3 Pt1 118.848(15) 3_655 17_565 ?
Pt1 Pt3 Pt1 92.01(3) 17 17_565 ?
Pt1 Pt3 Pt1 61.152(15) 19 17_565 ?
Pt1 Pt3 Pt1 118.848(15) 3 17_565 ?
Pt1 Pt3 Pt1 180.00(2) 1_545 17_565 ?
Pt1 Pt3 Al1 59.424(8) . 9_554 ?
Pt1 Pt3 Al1 120.576(8) 19_455 9_554 ?
Pt1 Pt3 Al1 59.424(8) 3_655 9_554 ?
Pt1 Pt3 Al1 120.576(8) 17 9_554 ?
Pt1 Pt3 Al1 59.424(8) 19 9_554 ?
Pt1 Pt3 Al1 120.576(8) 3 9_554 ?
Pt1 Pt3 Al1 120.576(8) 1_545 9_554 ?
Pt1 Pt3 Al1 59.424(8) 17_565 9_554 ?
Pt1 Pt3 Al1 120.576(7) . 9_444 ?
Pt1 Pt3 Al1 59.424(8) 19_455 9_444 ?
Pt1 Pt3 Al1 120.576(8) 3_655 9_444 ?
Pt1 Pt3 Al1 59.424(8) 17 9_444 ?
Pt1 Pt3 Al1 120.576(8) 19 9_444 ?
Pt1 Pt3 Al1 59.424(8) 3 9_444 ?
Pt1 Pt3 Al1 59.424(8) 1_545 9_444 ?
Pt1 Pt3 Al1 120.576(8) 17_565 9_444 ?
Al1 Pt3 Al1 180.0 9_554 9_444 ?
Pt1 Pt3 Al1 59.424(8) . 9_454 ?
Pt1 Pt3 Al1 59.424(8) 19_455 9_454 ?
Pt1 Pt3 Al1 120.576(8) 3_655 9_454 ?
Pt1 Pt3 Al1 120.576(8) 17 9_454 ?
Pt1 Pt3 Al1 120.576(8) 19 9_454 ?
Pt1 Pt3 Al1 59.424(8) 3 9_454 ?
Pt1 Pt3 Al1 120.576(8) 1_545 9_454 ?
Pt1 Pt3 Al1 59.424(8) 17_565 9_454 ?
Al1 Pt3 Al1 90.0 9_554 9_454 ?
Al1 Pt3 Al1 90.0 9_444 9_454 ?
Pt1 Pt3 Al1 120.576(8) . 9_544 ?
Pt1 Pt3 Al1 120.576(8) 19_455 9_544 ?
Pt1 Pt3 Al1 59.424(8) 3_655 9_544 ?
Pt1 Pt3 Al1 59.424(8) 17 9_544 ?
Pt1 Pt3 Al1 59.424(8) 19 9_544 ?
Pt1 Pt3 Al1 120.576(8) 3 9_544 ?
Pt1 Pt3 Al1 59.424(8) 1_545 9_544 ?
Pt1 Pt3 Al1 120.576(8) 17_565 9_544 ?
Al1 Pt3 Al1 90.0 9_554 9_544 ?
Al1 Pt3 Al1 90.0 9_444 9_544 ?
Al1 Pt3 Al1 180.0 9_454 9_544 ?
P1 Pt2 P2 120.19(2) . 25 ?
P1 Pt2 P2 120.19(2) . . ?
P2 Pt2 P2 75.35(2) 25 . ?
P1 Pt2 P2 120.19(2) . 25_545 ?
P2 Pt2 P2 119.62(5) 25 25_545 ?
P2 Pt2 P2 75.35(2) . 25_545 ?
P1 Pt2 P2 120.19(2) . 1_455 ?
P2 Pt2 P2 75.35(2) 25 1_455 ?
P2 Pt2 P2 119.62(5) . 1_455 ?
P2 Pt2 P2 75.35(2) 25_545 1_455 ?
P1 Pt2 Ca1 68.46(11) . 25_445 ?
P2 Pt2 Ca1 138.86(4) 25 25_445 ?
P2 Pt2 Ca1 138.86(4) . 25_445 ?
P2 Pt2 Ca1 67.43(8) 25_545 25_445 ?
P2 Pt2 Ca1 67.43(8) 1_455 25_445 ?
P1 Pt2 Ca1 68.46(11) . 25 ?
P2 Pt2 Ca1 67.43(8) 25 25 ?
P2 Pt2 Ca1 67.43(8) . 25 ?
P2 Pt2 Ca1 138.86(4) 25_545 25 ?
P2 Pt2 Ca1 138.86(4) 1_455 25 ?
Ca1 Pt2 Ca1 136.9(2) 25_445 25 ?
P1 Pt2 Ca1 68.46(11) . 25_455 ?
P2 Pt2 Ca1 67.43(8) 25 25_455 ?
P2 Pt2 Ca1 138.86(4) . 25_455 ?
P2 Pt2 Ca1 138.86(4) 25_545 25_455 ?
P2 Pt2 Ca1 67.43(8) 1_455 25_455 ?
Ca1 Pt2 Ca1 82.25(7) 25_445 25_455 ?
Ca1 Pt2 Ca1 82.25(7) 25 25_455 ?
P1 Pt2 Ca1 68.46(11) . 25_545 ?
P2 Pt2 Ca1 138.86(4) 25 25_545 ?
P2 Pt2 Ca1 67.43(8) . 25_545 ?
P2 Pt2 Ca1 67.43(8) 25_545 25_545 ?
P2 Pt2 Ca1 138.86(4) 1_455 25_545 ?
Ca1 Pt2 Ca1 82.25(7) 25_445 25_545 ?
Ca1 Pt2 Ca1 82.25(7) 25 25_545 ?
Ca1 Pt2 Ca1 136.9(2) 25_455 25_545 ?
P1 Pt2 Ca1 180.0 . . ?
P2 Pt2 Ca1 59.81(2) 25 . ?
P2 Pt2 Ca1 59.81(2) . . ?
P2 Pt2 Ca1 59.81(2) 25_545 . ?
P2 Pt2 Ca1 59.81(2) 1_455 . ?
Ca1 Pt2 Ca1 111.54(11) 25_445 . ?
Ca1 Pt2 Ca1 111.54(11) 25 . ?
Ca1 Pt2 Ca1 111.54(11) 25_455 . ?
Ca1 Pt2 Ca1 111.54(11) 25_545 . ?
P1 Pt1 P1 110.7(3) 1_565 . ?
P1 Pt1 Pt3 170.64(13) 1_565 . ?
P1 Pt1 Pt3 78.63(13) . . ?
P1 Pt1 Al1 113.25(8) 1_565 9_454 ?
P1 Pt1 Al1 113.25(8) . 9_454 ?
Pt3 Pt1 Al1 61.153(15) . 9_454 ?
P1 Pt1 Pt3 78.63(13) 1_565 1_565 ?
P1 Pt1 Pt3 170.64(13) . 1_565 ?
Pt3 Pt1 Pt3 92.01(3) . 1_565 ?
Al1 Pt1 Pt3 61.153(15) 9_454 1_565 ?
P1 Pt1 Al1 113.25(8) 1_565 9_554 ?
P1 Pt1 Al1 113.25(8) . 9_554 ?
Pt3 Pt1 Al1 61.153(15) . 9_554 ?
Al1 Pt1 Al1 92.01(3) 9_454 9_554 ?
Pt3 Pt1 Al1 61.153(15) 1_565 9_554 ?
P1 Pt1 Pt1 54.42(6) 1_565 3_665 ?
P1 Pt1 Pt1 125.58(6) . 3_665 ?
Pt3 Pt1 Pt1 120.577(7) . 3_665 ?
Al1 Pt1 Pt1 120.577(7) 9_454 3_665 ?
Pt3 Pt1 Pt1 59.424(7) 1_565 3_665 ?
Al1 Pt1 Pt1 59.424(7) 9_554 3_665 ?
P1 Pt1 Pt1 125.58(6) 1_565 3 ?
P1 Pt1 Pt1 54.42(6) . 3 ?
Pt3 Pt1 Pt1 59.424(8) . 3 ?
Al1 Pt1 Pt1 59.424(8) 9_454 3 ?
Pt3 Pt1 Pt1 120.577(8) 1_565 3 ?
Al1 Pt1 Pt1 120.577(8) 9_554 3 ?
Pt1 Pt1 Pt1 180.0 3_665 3 ?
P1 Pt1 Pt1 54.42(6) 1_565 3_565 ?
P1 Pt1 Pt1 125.58(6) . 3_565 ?
Pt3 Pt1 Pt1 120.577(8) . 3_565 ?
Al1 Pt1 Pt1 59.424(7) 9_454 3_565 ?
Pt3 Pt1 Pt1 59.424(8) 1_565 3_565 ?
Al1 Pt1 Pt1 120.577(8) 9_554 3_565 ?
Pt1 Pt1 Pt1 90.0 3_665 3_565 ?
Pt1 Pt1 Pt1 90.0 3 3_565 ?
P1 Pt1 Pt1 125.58(6) 1_565 3_655 ?
P1 Pt1 Pt1 54.42(6) . 3_655 ?
Pt3 Pt1 Pt1 59.424(7) . 3_655 ?
Al1 Pt1 Pt1 120.577(8) 9_454 3_655 ?
Pt3 Pt1 Pt1 120.577(8) 1_565 3_655 ?
Al1 Pt1 Pt1 59.424(8) 9_554 3_655 ?
Pt1 Pt1 Pt1 90.0 3_665 3_655 ?
Pt1 Pt1 Pt1 90.0 3 3_655 ?
Pt1 Pt1 Pt1 180.0 3_565 3_655 ?
P1 Pt1 Ca1 63.59(10) 1_565 25 ?
P1 Pt1 Ca1 63.59(10) . 25 ?
Pt3 Pt1 Ca1 122.93(4) . 25 ?
Al1 Pt1 Ca1 172.49(7) 9_454 25 ?
Pt3 Pt1 Ca1 122.93(4) 1_565 25 ?
Al1 Pt1 Ca1 95.50(7) 9_554 25 ?
Pt1 Pt1 Ca1 63.89(4) 3_665 25 ?
Pt1 Pt1 Ca1 116.11(4) 3 25 ?
Pt1 Pt1 Ca1 116.11(4) 3_565 25 ?
Pt1 Pt1 Ca1 63.89(4) 3_655 25 ?
P1 Pt1 Ca1 63.59(10) 1_565 25_455 ?
P1 Pt1 Ca1 63.59(10) . 25_455 ?
Pt3 Pt1 Ca1 122.93(4) . 25_455 ?
Al1 Pt1 Ca1 95.50(7) 9_454 25_455 ?
Pt3 Pt1 Ca1 122.93(4) 1_565 25_455 ?
Al1 Pt1 Ca1 172.49(7) 9_554 25_455 ?
Pt1 Pt1 Ca1 116.11(4) 3_665 25_455 ?
Pt1 Pt1 Ca1 63.89(4) 3 25_455 ?
Pt1 Pt1 Ca1 63.89(4) 3_565 25_455 ?
Pt1 Pt1 Ca1 116.11(4) 3_655 25_455 ?
Ca1 Pt1 Ca1 76.99(14) 25 25_455 ?
Pt2 P2 Pt2 104.65(2) . 25 ?
Pt2 P2 Pt2 104.65(2) . 25_545 ?
Pt2 P2 Pt2 119.62(5) 25 25_545 ?
Pt2 P2 Pt2 119.62(5) . 1_655 ?
Pt2 P2 Pt2 104.65(2) 25 1_655 ?
Pt2 P2 Pt2 104.65(2) 25_545 1_655 ?
Pt2 P2 Ca1 78.93(8) . . ?
Pt2 P2 Ca1 67.79(3) 25 . ?
Pt2 P2 Ca1 67.79(3) 25_545 . ?
Pt2 P2 Ca1 161.45(8) 1_655 . ?
Pt2 P2 Ca1 161.44(8) . 1_655 ?
Pt2 P2 Ca1 67.79(3) 25 1_655 ?
Pt2 P2 Ca1 67.79(3) 25_545 1_655 ?
Pt2 P2 Ca1 78.94(8) 1_655 1_655 ?
Ca1 P2 Ca1 82.51(15) . 1_655 ?
Pt2 P2 Ca1 67.79(3) . 25_545 ?
Pt2 P2 Ca1 161.45(8) 25 25_545 ?
Pt2 P2 Ca1 78.94(8) 25_545 25_545 ?
Pt2 P2 Ca1 67.79(3) 1_655 25_545 ?
Ca1 P2 Ca1 124.41(9) . 25_545 ?
Ca1 P2 Ca1 124.41(9) 1_655 25_545 ?
Pt2 P2 Ca1 67.79(3) . 25 ?
Pt2 P2 Ca1 78.94(8) 25 25 ?
Pt2 P2 Ca1 161.45(8) 25_545 25 ?
Pt2 P2 Ca1 67.79(3) 1_655 25 ?
Ca1 P2 Ca1 124.41(9) . 25 ?
Ca1 P2 Ca1 124.41(9) 1_655 25 ?
Ca1 P2 Ca1 82.51(15) 25_545 25 ?
Pt2 P1 Pt1 124.63(13) . 3 ?
Pt2 P1 Pt1 124.63(13) . 1_545 ?
Pt1 P1 Pt1 71.16(13) 3 1_545 ?
Pt2 P1 Pt1 124.63(13) . 3_655 ?
Pt1 P1 Pt1 110.7(3) 3 3_655 ?
Pt1 P1 Pt1 71.16(13) 1_545 3_655 ?
Pt2 P1 Pt1 124.63(13) . . ?
Pt1 P1 Pt1 71.16(13) 3 . ?
Pt1 P1 Pt1 110.7(3) 1_545 . ?
Pt1 P1 Pt1 71.16(13) 3_655 . ?
Pt2 P1 Ca1 68.16(15) . 25 ?
Pt1 P1 Ca1 138.72(8) 3 25 ?
Pt1 P1 Ca1 138.72(8) 1_545 25 ?
Pt1 P1 Ca1 70.81(8) 3_655 25 ?
Pt1 P1 Ca1 70.81(8) . 25 ?
Pt2 P1 Ca1 68.16(15) . 25_445 ?
Pt1 P1 Ca1 70.81(8) 3 25_445 ?
Pt1 P1 Ca1 70.81(8) 1_545 25_445 ?
Pt1 P1 Ca1 138.72(8) 3_655 25_445 ?
Pt1 P1 Ca1 138.72(8) . 25_445 ?
Ca1 P1 Ca1 136.3(3) 25 25_445 ?
Pt2 P1 Ca1 68.16(15) . 25_545 ?
Pt1 P1 Ca1 138.72(8) 3 25_545 ?
Pt1 P1 Ca1 70.81(8) 1_545 25_545 ?
Pt1 P1 Ca1 70.81(8) 3_655 25_545 ?
Pt1 P1 Ca1 138.72(8) . 25_545 ?
Ca1 P1 Ca1 82.05(11) 25 25_545 ?
Ca1 P1 Ca1 82.05(11) 25_445 25_545 ?
Pt2 P1 Ca1 68.16(15) . 25_455 ?
Pt1 P1 Ca1 70.81(8) 3 25_455 ?
Pt1 P1 Ca1 138.72(8) 1_545 25_455 ?
Pt1 P1 Ca1 138.72(8) 3_655 25_455 ?
Pt1 P1 Ca1 70.81(8) . 25_455 ?
Ca1 P1 Ca1 82.05(11) 25 25_455 ?
Ca1 P1 Ca1 82.05(11) 25_445 25_455 ?
Ca1 P1 Ca1 136.3(3) 25_545 25_455 ?

_refine_diff_density_max         1.802
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.502

####################################################################### 
# 
# 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 2207963'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2022-09-18 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ca2 P3.24 Pt7 Ti'
_chemical_formula_sum            'Ca2 P3.24 Pt7 Ti'
_chemical_formula_weight         1593.935

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

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

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

_cell_length_a                   3.99610(10)
_cell_length_b                   3.99610(10)
_cell_length_c                   26.9074(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     429.68(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    372
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      29.2

_exptl_crystal_description       blok
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    12.320
_exptl_crystal_F_000             1313.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    116.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_T_max  0.0071
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            2741
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         28.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             205
_reflns_number_gt                201
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+6.6828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         205
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 1.000000 1.000000 0.70725(3) 0.0198(3) Uani 1 8 d S T P . .
Pt2 Pt 0.500000 1.000000 0.57114(2) 0.0197(3) Uani 1 4 d S T P . .
Pt3 Pt 0.000000 1.000000 0.500000 0.0204(3) Uani 1 16 d S T P . .
Ca1 Ca 0.500000 0.500000 0.66618(17) 0.0237(9) Uani 1 8 d S T P . .
Ti1 Ti 0.500000 0.500000 0.500000 0.0165(9) Uani 1 16 d S T P . .
P1 P 1.000000 1.000000 0.62226(18) 0.0160(9) Uani 1 8 d S T P . .
P2 P 1.000000 0.500000 0.750000 0.029(4) Uani 0.62(4) 8 d S T . . .


_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
Pt1 P1 2.287(5) . ?
Pt1 P2 2.3055(4) 25_766 ?
Pt1 P2 2.3055(4) 1_565 ?
Pt1 P2 2.3055(4) 25_666 ?
Pt1 P2 2.3055(4) . ?
Pt1 Ca1 3.0341(17) . ?
Pt1 Ca1 3.0341(17) 1_665 ?
Pt1 Ca1 3.0341(17) 1_655 ?
Pt1 Ca1 3.0341(17) 1_565 ?
Pt1 Ca1 3.406(5) 25_666 ?
Pt2 P1 2.426(3) 1_455 ?
Pt2 P1 2.426(3) . ?
Pt2 Pt3 2.7669(4) . ?
Pt2 Ti1 2.7669(4) . ?
Pt2 Ti1 2.7669(4) 1_565 ?
Pt2 Pt3 2.7669(4) 1_655 ?
Pt2 Pt2 2.82567(7) 3_655 ?
Pt2 Pt2 2.82567(7) 3_765 ?
Pt2 Pt2 2.82567(7) 3_665 ?
Pt2 Pt2 2.82567(7) 3_755 ?
Pt2 Ca1 3.245(4) 1_565 ?
Pt2 Ca1 3.245(4) . ?
Pt3 Ti1 2.82567(7) 1_565 ?
Pt3 Ti1 2.82567(7) 1_455 ?
Pt3 Ti1 2.82567(7) . ?
Pt3 Ti1 2.82567(7) 1_465 ?
Ca1 P2 3.013(3) 25_666 ?
Ca1 P2 3.013(3) . ?
Ca1 P2 3.013(3) 25_656 ?
Ca1 P2 3.013(3) 1_455 ?
Ca1 P1 3.063(3) . ?
Ca1 P1 3.063(3) 1_445 ?
Ca1 P1 3.063(3) 1_455 ?
Ca1 P1 3.063(3) 1_545 ?

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
P1 Pt1 P2 119.928(17) . 25_766 ?
P1 Pt1 P2 119.928(17) . 1_565 ?
P2 Pt1 P2 75.586(15) 25_766 1_565 ?
P1 Pt1 P2 119.928(17) . 25_666 ?
P2 Pt1 P2 120.14(3) 25_766 25_666 ?
P2 Pt1 P2 75.586(15) 1_565 25_666 ?
P1 Pt1 P2 119.928(17) . . ?
P2 Pt1 P2 75.586(15) 25_766 . ?
P2 Pt1 P2 120.14(3) 1_565 . ?
P2 Pt1 P2 75.586(15) 25_666 . ?
P1 Pt1 Ca1 68.64(8) . . ?
P2 Pt1 Ca1 138.80(3) 25_766 . ?
P2 Pt1 Ca1 138.80(3) 1_565 . ?
P2 Pt1 Ca1 67.11(6) 25_666 . ?
P2 Pt1 Ca1 67.11(6) . . ?
P1 Pt1 Ca1 68.64(8) . 1_665 ?
P2 Pt1 Ca1 67.11(6) 25_766 1_665 ?
P2 Pt1 Ca1 67.11(6) 1_565 1_665 ?
P2 Pt1 Ca1 138.80(3) 25_666 1_665 ?
P2 Pt1 Ca1 138.80(3) . 1_665 ?
Ca1 Pt1 Ca1 137.28(16) . 1_665 ?
P1 Pt1 Ca1 68.64(8) . 1_655 ?
P2 Pt1 Ca1 67.11(6) 25_766 1_655 ?
P2 Pt1 Ca1 138.80(3) 1_565 1_655 ?
P2 Pt1 Ca1 138.80(3) 25_666 1_655 ?
P2 Pt1 Ca1 67.11(6) . 1_655 ?
Ca1 Pt1 Ca1 82.38(6) . 1_655 ?
Ca1 Pt1 Ca1 82.38(6) 1_665 1_655 ?
P1 Pt1 Ca1 68.64(8) . 1_565 ?
P2 Pt1 Ca1 138.80(3) 25_766 1_565 ?
P2 Pt1 Ca1 67.11(6) 1_565 1_565 ?
P2 Pt1 Ca1 67.11(6) 25_666 1_565 ?
P2 Pt1 Ca1 138.80(3) . 1_565 ?
Ca1 Pt1 Ca1 82.38(6) . 1_565 ?
Ca1 Pt1 Ca1 82.38(6) 1_665 1_565 ?
Ca1 Pt1 Ca1 137.28(16) 1_655 1_565 ?
P1 Pt1 Ca1 180.0 . 25_666 ?
P2 Pt1 Ca1 60.072(17) 25_766 25_666 ?
P2 Pt1 Ca1 60.072(17) 1_565 25_666 ?
P2 Pt1 Ca1 60.072(17) 25_666 25_666 ?
P2 Pt1 Ca1 60.072(17) . 25_666 ?
Ca1 Pt1 Ca1 111.36(8) . 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_665 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_655 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_565 25_666 ?
P1 Pt2 P1 110.90(19) 1_455 . ?
P1 Pt2 Pt3 78.32(10) 1_455 . ?
P1 Pt2 Pt3 170.78(10) . . ?
P1 Pt2 Ti1 113.10(6) 1_455 . ?
P1 Pt2 Ti1 113.10(6) . . ?
Pt3 Pt2 Ti1 61.409(10) . . ?
P1 Pt2 Ti1 113.10(6) 1_455 1_565 ?
P1 Pt2 Ti1 113.10(6) . 1_565 ?
Pt3 Pt2 Ti1 61.409(10) . 1_565 ?
Ti1 Pt2 Ti1 92.459(18) . 1_565 ?
P1 Pt2 Pt3 170.78(10) 1_455 1_655 ?
P1 Pt2 Pt3 78.32(10) . 1_655 ?
Pt3 Pt2 Pt3 92.459(18) . 1_655 ?
Ti1 Pt2 Pt3 61.409(10) . 1_655 ?
Ti1 Pt2 Pt3 61.409(10) 1_565 1_655 ?
P1 Pt2 Pt2 54.38(5) 1_455 3_655 ?
P1 Pt2 Pt2 125.62(5) . 3_655 ?
Pt3 Pt2 Pt2 59.295(5) . 3_655 ?
Ti1 Pt2 Pt2 59.295(5) . 3_655 ?
Ti1 Pt2 Pt2 120.704(5) 1_565 3_655 ?
Pt3 Pt2 Pt2 120.704(5) 1_655 3_655 ?
P1 Pt2 Pt2 125.62(5) 1_455 3_765 ?
P1 Pt2 Pt2 54.38(5) . 3_765 ?
Pt3 Pt2 Pt2 120.705(5) . 3_765 ?
Ti1 Pt2 Pt2 120.705(5) . 3_765 ?
Ti1 Pt2 Pt2 59.295(5) 1_565 3_765 ?
Pt3 Pt2 Pt2 59.295(5) 1_655 3_765 ?
Pt2 Pt2 Pt2 180.0 3_655 3_765 ?
P1 Pt2 Pt2 54.38(5) 1_455 3_665 ?
P1 Pt2 Pt2 125.62(5) . 3_665 ?
Pt3 Pt2 Pt2 59.295(5) . 3_665 ?
Ti1 Pt2 Pt2 120.704(5) . 3_665 ?
Ti1 Pt2 Pt2 59.295(5) 1_565 3_665 ?
Pt3 Pt2 Pt2 120.705(5) 1_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_765 3_665 ?
P1 Pt2 Pt2 125.62(5) 1_455 3_755 ?
P1 Pt2 Pt2 54.38(5) . 3_755 ?
Pt3 Pt2 Pt2 120.704(5) . 3_755 ?
Ti1 Pt2 Pt2 59.295(5) . 3_755 ?
Ti1 Pt2 Pt2 120.705(5) 1_565 3_755 ?
Pt3 Pt2 Pt2 59.295(5) 1_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_765 3_755 ?
Pt2 Pt2 Pt2 180.0 3_665 3_755 ?
P1 Pt2 Ca1 63.46(7) 1_455 1_565 ?
P1 Pt2 Ca1 63.46(7) . 1_565 ?
Pt3 Pt2 Ca1 123.03(3) . 1_565 ?
Ti1 Pt2 Ca1 171.77(5) . 1_565 ?
Ti1 Pt2 Ca1 95.77(5) 1_565 1_565 ?
Pt3 Pt2 Ca1 123.03(3) 1_655 1_565 ?
Pt2 Pt2 Ca1 115.81(3) 3_655 1_565 ?
Pt2 Pt2 Ca1 64.19(3) 3_765 1_565 ?
Pt2 Pt2 Ca1 64.19(3) 3_665 1_565 ?
Pt2 Pt2 Ca1 115.81(3) 3_755 1_565 ?
P1 Pt2 Ca1 63.46(7) 1_455 . ?
P1 Pt2 Ca1 63.46(7) . . ?
Pt3 Pt2 Ca1 123.03(3) . . ?
Ti1 Pt2 Ca1 95.77(5) . . ?
Ti1 Pt2 Ca1 171.77(5) 1_565 . ?
Pt3 Pt2 Ca1 123.03(3) 1_655 . ?
Pt2 Pt2 Ca1 64.19(3) 3_655 . ?
Pt2 Pt2 Ca1 115.81(3) 3_765 . ?
Pt2 Pt2 Ca1 115.81(3) 3_665 . ?
Pt2 Pt2 Ca1 64.19(3) 3_755 . ?
Ca1 Pt2 Ca1 76.00(10) 1_565 . ?
Pt2 Pt3 Pt2 180.000(17) 19_466 3_665 ?
Pt2 Pt3 Pt2 61.410(10) 19_466 17_576 ?
Pt2 Pt3 Pt2 118.590(10) 3_665 17_576 ?
Pt2 Pt3 Pt2 92.459(18) 19_466 19_476 ?
Pt2 Pt3 Pt2 87.541(18) 3_665 19_476 ?
Pt2 Pt3 Pt2 61.410(10) 17_576 19_476 ?
Pt2 Pt3 Pt2 118.590(10) 19_466 1_455 ?
Pt2 Pt3 Pt2 61.410(10) 3_665 1_455 ?
Pt2 Pt3 Pt2 87.541(18) 17_576 1_455 ?
Pt2 Pt3 Pt2 118.590(10) 19_476 1_455 ?
Pt2 Pt3 Pt2 61.410(10) 19_466 17_676 ?
Pt2 Pt3 Pt2 118.590(10) 3_665 17_676 ?
Pt2 Pt3 Pt2 92.459(18) 17_576 17_676 ?
Pt2 Pt3 Pt2 61.410(10) 19_476 17_676 ?
Pt2 Pt3 Pt2 180.0 1_455 17_676 ?
Pt2 Pt3 Pt2 87.541(18) 19_466 3_655 ?
Pt2 Pt3 Pt2 92.459(18) 3_665 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 17_576 3_655 ?
Pt2 Pt3 Pt2 180.0 19_476 3_655 ?
Pt2 Pt3 Pt2 61.410(10) 1_455 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 17_676 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 19_466 . ?
Pt2 Pt3 Pt2 61.410(10) 3_665 . ?
Pt2 Pt3 Pt2 180.000(17) 17_576 . ?
Pt2 Pt3 Pt2 118.590(10) 19_476 . ?
Pt2 Pt3 Pt2 92.459(18) 1_455 . ?
Pt2 Pt3 Pt2 87.541(18) 17_676 . ?
Pt2 Pt3 Pt2 61.410(10) 3_655 . ?
Pt2 Pt3 Ti1 120.705(5) 19_466 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 3_665 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 17_576 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 19_476 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 1_455 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 17_676 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 3_655 1_565 ?
Pt2 Pt3 Ti1 59.295(5) . 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 19_466 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 3_665 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 17_576 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 19_476 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 1_455 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 17_676 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 3_655 1_455 ?
Pt2 Pt3 Ti1 120.705(5) . 1_455 ?
Ti1 Pt3 Ti1 180.0 1_565 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 19_466 . ?
Pt2 Pt3 Ti1 120.705(5) 3_665 . ?
Pt2 Pt3 Ti1 120.705(5) 17_576 . ?
Pt2 Pt3 Ti1 120.705(5) 19_476 . ?
Pt2 Pt3 Ti1 120.705(5) 1_455 . ?
Pt2 Pt3 Ti1 59.295(5) 17_676 . ?
Pt2 Pt3 Ti1 59.295(5) 3_655 . ?
Pt2 Pt3 Ti1 59.295(5) . . ?
Ti1 Pt3 Ti1 90.0 1_565 . ?
Ti1 Pt3 Ti1 90.0 1_455 . ?
Pt2 Pt3 Ti1 120.705(5) 19_466 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 3_665 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 17_576 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 19_476 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 1_455 1_465 ?
Pt2 Pt3 Ti1 120.705(5) 17_676 1_465 ?
Pt2 Pt3 Ti1 120.705(5) 3_655 1_465 ?
Pt2 Pt3 Ti1 120.705(5) . 1_465 ?
Ti1 Pt3 Ti1 90.0 1_565 1_465 ?
Ti1 Pt3 Ti1 90.0 1_455 1_465 ?
Ti1 Pt3 Ti1 180.0 . 1_465 ?
P2 Ca1 P2 55.92(7) 25_666 . ?
P2 Ca1 P2 83.07(12) 25_666 25_656 ?
P2 Ca1 P2 55.92(7) . 25_656 ?
P2 Ca1 P2 55.92(7) 25_666 1_455 ?
P2 Ca1 P2 83.07(12) . 1_455 ?
P2 Ca1 P2 55.92(7) 25_656 1_455 ?
P2 Ca1 Pt1 44.82(4) 25_666 . ?
P2 Ca1 Pt1 44.82(4) . . ?
P2 Ca1 Pt1 99.44(11) 25_656 . ?
P2 Ca1 Pt1 99.44(11) 1_455 . ?
P2 Ca1 Pt1 99.44(11) 25_666 1_445 ?
P2 Ca1 Pt1 99.44(11) . 1_445 ?
P2 Ca1 Pt1 44.82(4) 25_656 1_445 ?
P2 Ca1 Pt1 44.82(4) 1_455 1_445 ?
Pt1 Ca1 Pt1 137.28(16) . 1_445 ?
P2 Ca1 Pt1 99.44(11) 25_666 1_545 ?
P2 Ca1 Pt1 44.82(4) . 1_545 ?
P2 Ca1 Pt1 44.82(4) 25_656 1_545 ?
P2 Ca1 Pt1 99.44(11) 1_455 1_545 ?
Pt1 Ca1 Pt1 82.38(6) . 1_545 ?
Pt1 Ca1 Pt1 82.38(6) 1_445 1_545 ?
P2 Ca1 Pt1 44.82(4) 25_666 1_455 ?
P2 Ca1 Pt1 99.44(11) . 1_455 ?
P2 Ca1 Pt1 99.44(11) 25_656 1_455 ?
P2 Ca1 Pt1 44.82(4) 1_455 1_455 ?
Pt1 Ca1 Pt1 82.38(6) . 1_455 ?
Pt1 Ca1 Pt1 82.38(6) 1_445 1_455 ?
Pt1 Ca1 Pt1 137.28(16) 1_545 1_455 ?
P2 Ca1 P1 81.73(8) 25_666 . ?
P2 Ca1 P1 81.73(8) . . ?
P2 Ca1 P1 136.17(10) 25_656 . ?
P2 Ca1 P1 136.17(10) 1_455 . ?
Pt1 Ca1 P1 44.06(9) . . ?
Pt1 Ca1 P1 178.67(18) 1_445 . ?
Pt1 Ca1 P1 98.08(3) 1_545 . ?
Pt1 Ca1 P1 98.08(3) 1_455 . ?
P2 Ca1 P1 136.17(10) 25_666 1_445 ?
P2 Ca1 P1 136.17(10) . 1_445 ?
P2 Ca1 P1 81.73(8) 25_656 1_445 ?
P2 Ca1 P1 81.73(8) 1_455 1_445 ?
Pt1 Ca1 P1 178.67(18) . 1_445 ?
Pt1 Ca1 P1 44.06(9) 1_445 1_445 ?
Pt1 Ca1 P1 98.08(3) 1_545 1_445 ?
Pt1 Ca1 P1 98.08(3) 1_455 1_445 ?
P1 Ca1 P1 134.6(2) . 1_445 ?
P2 Ca1 P1 81.73(8) 25_666 1_455 ?
P2 Ca1 P1 136.17(10) . 1_455 ?
P2 Ca1 P1 136.17(10) 25_656 1_455 ?
P2 Ca1 P1 81.73(8) 1_455 1_455 ?
Pt1 Ca1 P1 98.08(3) . 1_455 ?
Pt1 Ca1 P1 98.08(3) 1_445 1_455 ?
Pt1 Ca1 P1 178.67(18) 1_545 1_455 ?
Pt1 Ca1 P1 44.06(9) 1_455 1_455 ?
P1 Ca1 P1 81.44(8) . 1_455 ?
P1 Ca1 P1 81.44(8) 1_445 1_455 ?
P2 Ca1 P1 136.17(10) 25_666 1_545 ?
P2 Ca1 P1 81.73(8) . 1_545 ?
P2 Ca1 P1 81.73(8) 25_656 1_545 ?
P2 Ca1 P1 136.17(10) 1_455 1_545 ?
Pt1 Ca1 P1 98.08(3) . 1_545 ?
Pt1 Ca1 P1 98.08(3) 1_445 1_545 ?
Pt1 Ca1 P1 44.06(9) 1_545 1_545 ?
Pt1 Ca1 P1 178.67(18) 1_455 1_545 ?
P1 Ca1 P1 81.44(8) . 1_545 ?
P1 Ca1 P1 81.44(8) 1_445 1_545 ?
P1 Ca1 P1 134.6(2) 1_455 1_545 ?
Pt2 Ti1 Pt2 180.000(17) 19_466 3_755 ?
Pt2 Ti1 Pt2 61.410(10) 19_466 17_666 ?
Pt2 Ti1 Pt2 118.590(10) 3_755 17_666 ?
Pt2 Ti1 Pt2 92.459(18) 19_466 19_566 ?
Pt2 Ti1 Pt2 87.541(18) 3_755 19_566 ?
Pt2 Ti1 Pt2 61.410(10) 17_666 19_566 ?
Pt2 Ti1 Pt2 118.590(10) 19_466 1_545 ?
Pt2 Ti1 Pt2 61.410(10) 3_755 1_545 ?
Pt2 Ti1 Pt2 87.541(18) 17_666 1_545 ?
Pt2 Ti1 Pt2 118.590(10) 19_566 1_545 ?
Pt2 Ti1 Pt2 61.410(10) 19_466 17_676 ?
Pt2 Ti1 Pt2 118.590(10) 3_755 17_676 ?
Pt2 Ti1 Pt2 92.459(18) 17_666 17_676 ?
Pt2 Ti1 Pt2 61.410(10) 19_566 17_676 ?
Pt2 Ti1 Pt2 180.0 1_545 17_676 ?
Pt2 Ti1 Pt2 87.541(18) 19_466 3_655 ?
Pt2 Ti1 Pt2 92.459(18) 3_755 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 17_666 3_655 ?
Pt2 Ti1 Pt2 180.0 19_566 3_655 ?
Pt2 Ti1 Pt2 61.410(10) 1_545 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 17_676 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 19_466 . ?
Pt2 Ti1 Pt2 61.410(10) 3_755 . ?
Pt2 Ti1 Pt2 180.000(17) 17_666 . ?
Pt2 Ti1 Pt2 118.590(10) 19_566 . ?
Pt2 Ti1 Pt2 92.459(18) 1_545 . ?
Pt2 Ti1 Pt2 87.541(18) 17_676 . ?
Pt2 Ti1 Pt2 61.410(10) 3_655 . ?
Pt2 Ti1 Pt3 120.705(5) 19_466 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 3_755 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 17_666 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 19_566 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 1_545 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 17_676 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 3_655 1_655 ?
Pt2 Ti1 Pt3 59.295(5) . 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 19_466 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 3_755 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 17_666 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 19_566 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 1_545 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 17_676 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 3_655 1_545 ?
Pt2 Ti1 Pt3 120.705(5) . 1_545 ?
Pt3 Ti1 Pt3 180.0 1_655 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 19_466 . ?
Pt2 Ti1 Pt3 120.705(5) 3_755 . ?
Pt2 Ti1 Pt3 120.705(5) 17_666 . ?
Pt2 Ti1 Pt3 120.705(5) 19_566 . ?
Pt2 Ti1 Pt3 120.705(5) 1_545 . ?
Pt2 Ti1 Pt3 59.295(5) 17_676 . ?
Pt2 Ti1 Pt3 59.295(5) 3_655 . ?
Pt2 Ti1 Pt3 59.295(5) . . ?
Pt3 Ti1 Pt3 90.0 1_655 . ?
Pt3 Ti1 Pt3 90.0 1_545 . ?
Pt2 Ti1 Pt3 120.705(5) 19_466 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 3_755 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 17_666 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 19_566 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 1_545 1_645 ?
Pt2 Ti1 Pt3 120.705(5) 17_676 1_645 ?
Pt2 Ti1 Pt3 120.705(5) 3_655 1_645 ?
Pt2 Ti1 Pt3 120.705(5) . 1_645 ?
Pt3 Ti1 Pt3 90.0 1_655 1_645 ?
Pt3 Ti1 Pt3 90.0 1_545 1_645 ?
Pt3 Ti1 Pt3 180.0 . 1_645 ?
Pt1 P1 Pt2 124.55(10) . . ?
Pt1 P1 Pt2 124.55(10) . 3_755 ?
Pt2 P1 Pt2 71.24(10) . 3_755 ?
Pt1 P1 Pt2 124.55(10) . 3_765 ?
Pt2 P1 Pt2 71.24(10) . 3_765 ?
Pt2 P1 Pt2 110.90(19) 3_755 3_765 ?
Pt1 P1 Pt2 124.55(10) . 1_655 ?
Pt2 P1 Pt2 110.90(19) . 1_655 ?
Pt2 P1 Pt2 71.24(10) 3_755 1_655 ?
Pt2 P1 Pt2 71.24(10) 3_765 1_655 ?
Pt1 P1 Ca1 67.31(12) . 1_665 ?
Pt2 P1 Ca1 139.12(6) . 1_665 ?
Pt2 P1 Ca1 139.12(6) 3_755 1_665 ?
Pt2 P1 Ca1 71.43(6) 3_765 1_665 ?
Pt2 P1 Ca1 71.43(6) 1_655 1_665 ?
Pt1 P1 Ca1 67.31(12) . 1_565 ?
Pt2 P1 Ca1 71.43(6) . 1_565 ?
Pt2 P1 Ca1 139.12(6) 3_755 1_565 ?
Pt2 P1 Ca1 71.43(6) 3_765 1_565 ?
Pt2 P1 Ca1 139.12(6) 1_655 1_565 ?
Ca1 P1 Ca1 81.44(8) 1_665 1_565 ?
Pt1 P1 Ca1 67.31(12) . 1_655 ?
Pt2 P1 Ca1 139.12(6) . 1_655 ?
Pt2 P1 Ca1 71.43(6) 3_755 1_655 ?
Pt2 P1 Ca1 139.12(6) 3_765 1_655 ?
Pt2 P1 Ca1 71.43(6) 1_655 1_655 ?
Ca1 P1 Ca1 81.44(8) 1_665 1_655 ?
Ca1 P1 Ca1 134.6(2) 1_565 1_655 ?
Pt1 P1 Ca1 67.31(12) . . ?
Pt2 P1 Ca1 71.43(6) . . ?
Pt2 P1 Ca1 71.43(6) 3_755 . ?
Pt2 P1 Ca1 139.12(6) 3_765 . ?
Pt2 P1 Ca1 139.12(6) 1_655 . ?
Ca1 P1 Ca1 134.6(2) 1_665 . ?
Ca1 P1 Ca1 81.44(9) 1_565 . ?
Ca1 P1 Ca1 81.44(9) 1_655 . ?
Pt1 P2 Pt1 104.413(15) 25_766 1_545 ?
Pt1 P2 Pt1 120.15(3) 25_766 25_666 ?
Pt1 P2 Pt1 104.413(15) 1_545 25_666 ?
Pt1 P2 Pt1 104.413(15) 25_766 . ?
Pt1 P2 Pt1 120.14(3) 1_545 . ?
Pt1 P2 Pt1 104.413(15) 25_666 . ?
Pt1 P2 Ca1 161.46(6) 25_766 . ?
Pt1 P2 Ca1 68.07(3) 1_545 . ?
Pt1 P2 Ca1 78.39(6) 25_666 . ?
Pt1 P2 Ca1 68.07(2) . . ?
Pt1 P2 Ca1 68.07(3) 25_766 25_666 ?
Pt1 P2 Ca1 161.46(6) 1_545 25_666 ?
Pt1 P2 Ca1 68.07(2) 25_666 25_666 ?
Pt1 P2 Ca1 78.39(6) . 25_666 ?
Ca1 P2 Ca1 124.08(7) . 25_666 ?
Pt1 P2 Ca1 78.39(6) 25_766 1_655 ?
Pt1 P2 Ca1 68.07(2) 1_545 1_655 ?
Pt1 P2 Ca1 161.46(6) 25_666 1_655 ?
Pt1 P2 Ca1 68.07(2) . 1_655 ?
Ca1 P2 Ca1 83.07(12) . 1_655 ?
Ca1 P2 Ca1 124.08(7) 25_666 1_655 ?
Pt1 P2 Ca1 68.07(2) 25_766 25_656 ?
Pt1 P2 Ca1 78.39(6) 1_545 25_656 ?
Pt1 P2 Ca1 68.07(3) 25_666 25_656 ?
Pt1 P2 Ca1 161.47(6) . 25_656 ?
Ca1 P2 Ca1 124.08(7) . 25_656 ?
Ca1 P2 Ca1 83.07(12) 25_666 25_656 ?
Ca1 P2 Ca1 124.08(7) 1_655 25_656 ?

_refine_diff_density_max         2.167
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.442

####################################################################### 
# 
# 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_a1
_database_code_depnum_ccdc_archive 'CCDC 2207962'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2022-09-18 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca2 P2.78 Pt7 Zn'
_chemical_formula_weight         1597.205


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

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

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

_cell_length_a                   4.0020(2)
_cell_length_b                   4.0020(2)
_cell_length_c                   26.5549(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     425.30(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1032
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      31.22

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    12.472
_exptl_crystal_F_000             1315.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    119.059
_shelx_estimated_absorpt_T_min   0.016
_shelx_estimated_absorpt_T_max   0.093
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0006
_exptl_absorpt_correction_T_max  0.0159
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            1991
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         28.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             217
_reflns_number_gt                213
_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       
;
APEX3 (Bruker, 2019)
;
_computing_cell_refinement       
;
SAINT (Bruker, 2019)
;
_computing_data_reduction        
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_structure_solution    
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement  
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2020)
;
_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)+(0.0267P)²+20.3398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         217
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.000000 1.000000 0.70740(3) 0.0134(3) Uani 1 8 d S T P . .
Pt2 Pt 0.500000 1.000000 0.57224(2) 0.0138(3) Uani 1 4 d S T P . .
Pt3 Pt 0.000000 1.000000 0.500000 0.0204(4) Uani 1 16 d S T P . .
Ca1 Ca 0.500000 0.500000 0.66433(19) 0.0184(10) Uani 1 8 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0142(8) Uani 1 16 d S T P . .
P1 P 1.000000 1.000000 0.6222(2) 0.0094(9) Uani 1 8 d S T P . .
P2 P 1.000000 0.500000 0.750000 0.0094(9) Uani 0.39(2) 8 d S T . . .


_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
Pt1 P1 2.262(5) . ?
Pt1 P2 2.2986(4) 25_766 ?
Pt1 P2 2.2986(4) 1_565 ?
Pt1 P2 2.2986(4) 25_666 ?
Pt1 P2 2.2986(4) . ?
Pt1 Ca1 3.0522(19) . ?
Pt1 Ca1 3.0523(19) 1_665 ?
Pt1 Ca1 3.0523(19) 1_655 ?
Pt1 Ca1 3.0523(19) 1_565 ?
Pt1 Ca1 3.406(5) 25_666 ?
Pt2 P1 2.401(3) . ?
Pt2 P1 2.401(3) 1_455 ?
Pt2 Pt3 2.7720(5) . ?
Pt2 Zn1 2.7720(5) . ?
Pt2 Zn1 2.7720(5) 1_565 ?
Pt2 Pt3 2.7720(5) 1_655 ?
Pt2 Pt2 2.82984(14) 3_655 ?
Pt2 Pt2 2.82984(14) 3_765 ?
Pt2 Pt2 2.82984(14) 3_665 ?
Pt2 Pt2 2.82984(14) 3_755 ?
Pt2 Ca1 3.160(4) 1_565 ?
Pt2 Ca1 3.160(4) . ?
Pt3 Zn1 2.82984(14) 1_565 ?
Pt3 Zn1 2.82984(14) 1_455 ?
Pt3 Zn1 2.82984(14) . ?
Pt3 Zn1 2.82984(14) 1_465 ?
Ca1 P2 3.030(4) 25_666 ?
Ca1 P2 3.030(4) . ?
Ca1 P2 3.030(4) 25_656 ?
Ca1 P2 3.030(4) 1_455 ?
Ca1 P1 3.043(3) 1_445 ?
Ca1 P1 3.043(3) . ?
Ca1 P1 3.043(3) 1_455 ?
Ca1 P1 3.043(3) 1_545 ?

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
P1 Pt1 P2 119.479(17) . 25_766 ?
P1 Pt1 P2 119.479(17) . 1_565 ?
P2 Pt1 P2 75.985(15) 25_766 1_565 ?
P1 Pt1 P2 119.479(17) . 25_666 ?
P2 Pt1 P2 121.04(3) 25_766 25_666 ?
P2 Pt1 P2 75.985(15) 1_565 25_666 ?
P1 Pt1 P2 119.479(17) . . ?
P2 Pt1 P2 75.985(15) 25_766 . ?
P2 Pt1 P2 121.04(3) 1_565 . ?
P2 Pt1 P2 75.985(15) 25_666 . ?
P1 Pt1 Ca1 67.99(9) . . ?
P2 Pt1 Ca1 139.04(3) 25_766 . ?
P2 Pt1 Ca1 139.04(3) 1_565 . ?
P2 Pt1 Ca1 67.28(6) 25_666 . ?
P2 Pt1 Ca1 67.28(6) . . ?
P1 Pt1 Ca1 67.99(9) . 1_665 ?
P2 Pt1 Ca1 67.28(6) 25_766 1_665 ?
P2 Pt1 Ca1 67.28(6) 1_565 1_665 ?
P2 Pt1 Ca1 139.04(3) 25_666 1_665 ?
P2 Pt1 Ca1 139.04(3) . 1_665 ?
Ca1 Pt1 Ca1 135.98(17) . 1_665 ?
P1 Pt1 Ca1 67.99(9) . 1_655 ?
P2 Pt1 Ca1 67.28(6) 25_766 1_655 ?
P2 Pt1 Ca1 139.04(3) 1_565 1_655 ?
P2 Pt1 Ca1 139.04(3) 25_666 1_655 ?
P2 Pt1 Ca1 67.28(6) . 1_655 ?
Ca1 Pt1 Ca1 81.93(6) . 1_655 ?
Ca1 Pt1 Ca1 81.93(6) 1_665 1_655 ?
P1 Pt1 Ca1 67.99(9) . 1_565 ?
P2 Pt1 Ca1 139.04(3) 25_766 1_565 ?
P2 Pt1 Ca1 67.28(6) 1_565 1_565 ?
P2 Pt1 Ca1 67.28(6) 25_666 1_565 ?
P2 Pt1 Ca1 139.04(3) . 1_565 ?
Ca1 Pt1 Ca1 81.93(6) . 1_565 ?
Ca1 Pt1 Ca1 81.93(6) 1_665 1_565 ?
Ca1 Pt1 Ca1 135.98(17) 1_655 1_565 ?
P1 Pt1 Ca1 180.0 . 25_666 ?
P2 Pt1 Ca1 60.521(17) 25_766 25_666 ?
P2 Pt1 Ca1 60.521(17) 1_565 25_666 ?
P2 Pt1 Ca1 60.521(17) 25_666 25_666 ?
P2 Pt1 Ca1 60.521(17) . 25_666 ?
Ca1 Pt1 Ca1 112.01(9) . 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_665 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_655 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_565 25_666 ?
P1 Pt2 P1 112.9(2) . 1_455 ?
P1 Pt2 Pt3 169.77(10) . . ?
P1 Pt2 Pt3 77.35(10) 1_455 . ?
P1 Pt2 Zn1 112.49(6) . . ?
P1 Pt2 Zn1 112.49(6) 1_455 . ?
Pt3 Pt2 Zn1 61.386(12) . . ?
P1 Pt2 Zn1 112.49(6) . 1_565 ?
P1 Pt2 Zn1 112.49(6) 1_455 1_565 ?
Pt3 Pt2 Zn1 61.386(12) . 1_565 ?
Zn1 Pt2 Zn1 92.42(2) . 1_565 ?
P1 Pt2 Pt3 77.35(10) . 1_655 ?
P1 Pt2 Pt3 169.77(10) 1_455 1_655 ?
Pt3 Pt2 Pt3 92.42(2) . 1_655 ?
Zn1 Pt2 Pt3 61.386(11) . 1_655 ?
Zn1 Pt2 Pt3 61.386(11) 1_565 1_655 ?
P1 Pt2 Pt2 126.10(5) . 3_655 ?
P1 Pt2 Pt2 53.90(5) 1_455 3_655 ?
Pt3 Pt2 Pt2 59.306(6) . 3_655 ?
Zn1 Pt2 Pt2 59.306(6) . 3_655 ?
Zn1 Pt2 Pt2 120.692(6) 1_565 3_655 ?
Pt3 Pt2 Pt2 120.692(6) 1_655 3_655 ?
P1 Pt2 Pt2 53.90(5) . 3_765 ?
P1 Pt2 Pt2 126.10(5) 1_455 3_765 ?
Pt3 Pt2 Pt2 120.692(6) . 3_765 ?
Zn1 Pt2 Pt2 120.692(6) . 3_765 ?
Zn1 Pt2 Pt2 59.306(6) 1_565 3_765 ?
Pt3 Pt2 Pt2 59.306(6) 1_655 3_765 ?
Pt2 Pt2 Pt2 180.0 3_655 3_765 ?
P1 Pt2 Pt2 126.10(5) . 3_665 ?
P1 Pt2 Pt2 53.90(5) 1_455 3_665 ?
Pt3 Pt2 Pt2 59.306(6) . 3_665 ?
Zn1 Pt2 Pt2 120.692(6) . 3_665 ?
Zn1 Pt2 Pt2 59.306(6) 1_565 3_665 ?
Pt3 Pt2 Pt2 120.692(6) 1_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_765 3_665 ?
P1 Pt2 Pt2 53.90(5) . 3_755 ?
P1 Pt2 Pt2 126.10(5) 1_455 3_755 ?
Pt3 Pt2 Pt2 120.692(6) . 3_755 ?
Zn1 Pt2 Pt2 59.306(6) . 3_755 ?
Zn1 Pt2 Pt2 120.692(6) 1_565 3_755 ?
Pt3 Pt2 Pt2 59.306(6) 1_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_765 3_755 ?
Pt2 Pt2 Pt2 180.0 3_665 3_755 ?
P1 Pt2 Ca1 64.67(8) . 1_565 ?
P1 Pt2 Ca1 64.67(8) 1_455 1_565 ?
Pt3 Pt2 Ca1 122.38(3) . 1_565 ?
Zn1 Pt2 Ca1 173.08(6) . 1_565 ?
Zn1 Pt2 Ca1 94.50(6) 1_565 1_565 ?
Pt3 Pt2 Ca1 122.38(3) 1_655 1_565 ?
Pt2 Pt2 Ca1 116.60(4) 3_655 1_565 ?
Pt2 Pt2 Ca1 63.40(4) 3_765 1_565 ?
Pt2 Pt2 Ca1 63.40(4) 3_665 1_565 ?
Pt2 Pt2 Ca1 116.60(4) 3_755 1_565 ?
P1 Pt2 Ca1 64.67(8) . . ?
P1 Pt2 Ca1 64.67(8) 1_455 . ?
Pt3 Pt2 Ca1 122.38(3) . . ?
Zn1 Pt2 Ca1 94.50(6) . . ?
Zn1 Pt2 Ca1 173.08(6) 1_565 . ?
Pt3 Pt2 Ca1 122.38(3) 1_655 . ?
Pt2 Pt2 Ca1 63.40(4) 3_655 . ?
Pt2 Pt2 Ca1 116.60(4) 3_765 . ?
Pt2 Pt2 Ca1 116.60(4) 3_665 . ?
Pt2 Pt2 Ca1 63.40(4) 3_755 . ?
Ca1 Pt2 Ca1 78.58(11) 1_565 . ?
Pt2 Pt3 Pt2 180.00(2) 19_466 3_665 ?
Pt2 Pt3 Pt2 61.388(12) 19_466 17_576 ?
Pt2 Pt3 Pt2 118.612(12) 3_665 17_576 ?
Pt2 Pt3 Pt2 92.42(2) 19_466 19_476 ?
Pt2 Pt3 Pt2 87.58(2) 3_665 19_476 ?
Pt2 Pt3 Pt2 61.388(12) 17_576 19_476 ?
Pt2 Pt3 Pt2 118.612(12) 19_466 1_455 ?
Pt2 Pt3 Pt2 61.388(12) 3_665 1_455 ?
Pt2 Pt3 Pt2 87.58(2) 17_576 1_455 ?
Pt2 Pt3 Pt2 118.612(12) 19_476 1_455 ?
Pt2 Pt3 Pt2 61.388(12) 19_466 17_676 ?
Pt2 Pt3 Pt2 118.612(12) 3_665 17_676 ?
Pt2 Pt3 Pt2 92.42(2) 17_576 17_676 ?
Pt2 Pt3 Pt2 61.388(12) 19_476 17_676 ?
Pt2 Pt3 Pt2 180.0 1_455 17_676 ?
Pt2 Pt3 Pt2 87.58(2) 19_466 3_655 ?
Pt2 Pt3 Pt2 92.42(2) 3_665 3_655 ?
Pt2 Pt3 Pt2 118.612(12) 17_576 3_655 ?
Pt2 Pt3 Pt2 180.0 19_476 3_655 ?
Pt2 Pt3 Pt2 61.388(12) 1_455 3_655 ?
Pt2 Pt3 Pt2 118.612(12) 17_676 3_655 ?
Pt2 Pt3 Pt2 118.613(12) 19_466 . ?
Pt2 Pt3 Pt2 61.387(12) 3_665 . ?
Pt2 Pt3 Pt2 180.0 17_576 . ?
Pt2 Pt3 Pt2 118.613(12) 19_476 . ?
Pt2 Pt3 Pt2 92.42(2) 1_455 . ?
Pt2 Pt3 Pt2 87.58(2) 17_676 . ?
Pt2 Pt3 Pt2 61.387(12) 3_655 . ?
Pt2 Pt3 Zn1 120.694(6) 19_466 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 3_665 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 17_576 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 19_476 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 1_455 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 17_676 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 3_655 1_565 ?
Pt2 Pt3 Zn1 59.307(6) . 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 19_466 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 3_665 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 17_576 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 19_476 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 1_455 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 17_676 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 3_655 1_455 ?
Pt2 Pt3 Zn1 120.693(6) . 1_455 ?
Zn1 Pt3 Zn1 180.0 1_565 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 19_466 . ?
Pt2 Pt3 Zn1 120.694(6) 3_665 . ?
Pt2 Pt3 Zn1 120.694(6) 17_576 . ?
Pt2 Pt3 Zn1 120.694(6) 19_476 . ?
Pt2 Pt3 Zn1 120.694(6) 1_455 . ?
Pt2 Pt3 Zn1 59.306(6) 17_676 . ?
Pt2 Pt3 Zn1 59.306(6) 3_655 . ?
Pt2 Pt3 Zn1 59.307(6) . . ?
Zn1 Pt3 Zn1 90.0 1_565 . ?
Zn1 Pt3 Zn1 90.0 1_455 . ?
Pt2 Pt3 Zn1 120.694(6) 19_466 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 3_665 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 17_576 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 19_476 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 1_455 1_465 ?
Pt2 Pt3 Zn1 120.694(6) 17_676 1_465 ?
Pt2 Pt3 Zn1 120.694(6) 3_655 1_465 ?
Pt2 Pt3 Zn1 120.693(6) . 1_465 ?
Zn1 Pt3 Zn1 90.0 1_565 1_465 ?
Zn1 Pt3 Zn1 90.0 1_455 1_465 ?
Zn1 Pt3 Zn1 180.0 . 1_465 ?
P2 Ca1 P2 55.68(7) 25_666 . ?
P2 Ca1 P2 82.67(12) 25_666 25_656 ?
P2 Ca1 P2 55.68(7) . 25_656 ?
P2 Ca1 P2 55.68(7) 25_666 1_455 ?
P2 Ca1 P2 82.67(12) . 1_455 ?
P2 Ca1 P2 55.68(7) 25_656 1_455 ?
P2 Ca1 P1 135.25(11) 25_666 1_445 ?
P2 Ca1 P1 135.25(11) . 1_445 ?
P2 Ca1 P1 80.88(8) 25_656 1_445 ?
P2 Ca1 P1 80.88(8) 1_455 1_445 ?
P2 Ca1 P1 80.88(8) 25_666 . ?
P2 Ca1 P1 80.88(8) . . ?
P2 Ca1 P1 135.25(11) 25_656 . ?
P2 Ca1 P1 135.25(11) 1_455 . ?
P1 Ca1 P1 136.9(2) 1_445 . ?
P2 Ca1 P1 80.88(8) 25_666 1_455 ?
P2 Ca1 P1 135.25(11) . 1_455 ?
P2 Ca1 P1 135.25(11) 25_656 1_455 ?
P2 Ca1 P1 80.88(8) 1_455 1_455 ?
P1 Ca1 P1 82.24(8) 1_445 1_455 ?
P1 Ca1 P1 82.24(8) . 1_455 ?
P2 Ca1 P1 135.25(11) 25_666 1_545 ?
P2 Ca1 P1 80.88(8) . 1_545 ?
P2 Ca1 P1 80.88(8) 25_656 1_545 ?
P2 Ca1 P1 135.25(11) 1_455 1_545 ?
P1 Ca1 P1 82.24(8) 1_445 1_545 ?
P1 Ca1 P1 82.24(8) . 1_545 ?
P1 Ca1 P1 136.9(2) 1_455 1_545 ?
P2 Ca1 Pt1 98.72(12) 25_666 1_445 ?
P2 Ca1 Pt1 98.72(12) . 1_445 ?
P2 Ca1 Pt1 44.41(4) 25_656 1_445 ?
P2 Ca1 Pt1 44.41(4) 1_455 1_445 ?
P1 Ca1 Pt1 43.56(9) 1_445 1_445 ?
P1 Ca1 Pt1 179.55(19) . 1_445 ?
P1 Ca1 Pt1 97.91(3) 1_455 1_445 ?
P1 Ca1 Pt1 97.91(3) 1_545 1_445 ?
P2 Ca1 Pt1 98.72(12) 25_666 1_545 ?
P2 Ca1 Pt1 44.41(4) . 1_545 ?
P2 Ca1 Pt1 44.41(4) 25_656 1_545 ?
P2 Ca1 Pt1 98.72(12) 1_455 1_545 ?
P1 Ca1 Pt1 97.91(3) 1_445 1_545 ?
P1 Ca1 Pt1 97.91(3) . 1_545 ?
P1 Ca1 Pt1 179.55(19) 1_455 1_545 ?
P1 Ca1 Pt1 43.56(9) 1_545 1_545 ?
Pt1 Ca1 Pt1 81.93(6) 1_445 1_545 ?
P2 Ca1 Pt1 44.41(4) 25_666 1_455 ?
P2 Ca1 Pt1 98.72(12) . 1_455 ?
P2 Ca1 Pt1 98.72(12) 25_656 1_455 ?
P2 Ca1 Pt1 44.41(4) 1_455 1_455 ?
P1 Ca1 Pt1 97.91(3) 1_445 1_455 ?
P1 Ca1 Pt1 97.91(3) . 1_455 ?
P1 Ca1 Pt1 43.56(9) 1_455 1_455 ?
P1 Ca1 Pt1 179.55(19) 1_545 1_455 ?
Pt1 Ca1 Pt1 81.93(6) 1_445 1_455 ?
Pt1 Ca1 Pt1 135.99(17) 1_545 1_455 ?
P2 Ca1 Pt1 44.41(4) 25_666 . ?
P2 Ca1 Pt1 44.41(4) . . ?
P2 Ca1 Pt1 98.72(12) 25_656 . ?
P2 Ca1 Pt1 98.72(12) 1_455 . ?
P1 Ca1 Pt1 179.55(19) 1_445 . ?
P1 Ca1 Pt1 43.56(9) . . ?
P1 Ca1 Pt1 97.91(3) 1_455 . ?
P1 Ca1 Pt1 97.91(3) 1_545 . ?
Pt1 Ca1 Pt1 135.99(17) 1_445 . ?
Pt1 Ca1 Pt1 81.93(6) 1_545 . ?
Pt1 Ca1 Pt1 81.93(6) 1_455 . ?
Pt2 Zn1 Pt2 180.00(2) 19_466 3_755 ?
Pt2 Zn1 Pt2 61.388(12) 19_466 17_666 ?
Pt2 Zn1 Pt2 118.612(12) 3_755 17_666 ?
Pt2 Zn1 Pt2 92.42(2) 19_466 19_566 ?
Pt2 Zn1 Pt2 87.58(2) 3_755 19_566 ?
Pt2 Zn1 Pt2 61.388(12) 17_666 19_566 ?
Pt2 Zn1 Pt2 118.612(12) 19_466 1_545 ?
Pt2 Zn1 Pt2 61.388(12) 3_755 1_545 ?
Pt2 Zn1 Pt2 87.58(2) 17_666 1_545 ?
Pt2 Zn1 Pt2 118.612(12) 19_566 1_545 ?
Pt2 Zn1 Pt2 61.388(12) 19_466 17_676 ?
Pt2 Zn1 Pt2 118.612(12) 3_755 17_676 ?
Pt2 Zn1 Pt2 92.42(2) 17_666 17_676 ?
Pt2 Zn1 Pt2 61.388(12) 19_566 17_676 ?
Pt2 Zn1 Pt2 180.0 1_545 17_676 ?
Pt2 Zn1 Pt2 87.58(2) 19_466 3_655 ?
Pt2 Zn1 Pt2 92.42(2) 3_755 3_655 ?
Pt2 Zn1 Pt2 118.612(12) 17_666 3_655 ?
Pt2 Zn1 Pt2 180.0 19_566 3_655 ?
Pt2 Zn1 Pt2 61.388(12) 1_545 3_655 ?
Pt2 Zn1 Pt2 118.612(12) 17_676 3_655 ?
Pt2 Zn1 Pt2 118.613(12) 19_466 . ?
Pt2 Zn1 Pt2 61.387(12) 3_755 . ?
Pt2 Zn1 Pt2 180.0 17_666 . ?
Pt2 Zn1 Pt2 118.613(12) 19_566 . ?
Pt2 Zn1 Pt2 92.42(2) 1_545 . ?
Pt2 Zn1 Pt2 87.58(2) 17_676 . ?
Pt2 Zn1 Pt2 61.387(11) 3_655 . ?
Pt2 Zn1 Pt3 120.694(6) 19_466 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 3_755 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 17_666 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 19_566 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 1_545 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 17_676 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 3_655 1_655 ?
Pt2 Zn1 Pt3 59.307(6) . 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 19_466 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 3_755 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 17_666 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 19_566 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 1_545 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 17_676 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 3_655 1_545 ?
Pt2 Zn1 Pt3 120.693(6) . 1_545 ?
Pt3 Zn1 Pt3 180.0 1_655 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 19_466 . ?
Pt2 Zn1 Pt3 120.694(6) 3_755 . ?
Pt2 Zn1 Pt3 120.694(6) 17_666 . ?
Pt2 Zn1 Pt3 120.694(6) 19_566 . ?
Pt2 Zn1 Pt3 120.694(6) 1_545 . ?
Pt2 Zn1 Pt3 59.306(6) 17_676 . ?
Pt2 Zn1 Pt3 59.306(6) 3_655 . ?
Pt2 Zn1 Pt3 59.307(6) . . ?
Pt3 Zn1 Pt3 90.0 1_655 . ?
Pt3 Zn1 Pt3 90.0 1_545 . ?
Pt2 Zn1 Pt3 120.694(6) 19_466 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 3_755 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 17_666 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 19_566 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 1_545 1_645 ?
Pt2 Zn1 Pt3 120.694(6) 17_676 1_645 ?
Pt2 Zn1 Pt3 120.694(6) 3_655 1_645 ?
Pt2 Zn1 Pt3 120.693(6) . 1_645 ?
Pt3 Zn1 Pt3 90.0 1_655 1_645 ?
Pt3 Zn1 Pt3 90.0 1_545 1_645 ?
Pt3 Zn1 Pt3 180.0 . 1_645 ?
Pt1 P1 Pt2 123.56(10) . . ?
Pt1 P1 Pt2 123.57(10) . 3_755 ?
Pt2 P1 Pt2 72.20(10) . 3_755 ?
Pt1 P1 Pt2 123.57(10) . 3_765 ?
Pt2 P1 Pt2 72.20(10) . 3_765 ?
Pt2 P1 Pt2 112.9(2) 3_755 3_765 ?
Pt1 P1 Pt2 123.57(10) . 1_655 ?
Pt2 P1 Pt2 112.9(2) . 1_655 ?
Pt2 P1 Pt2 72.20(10) 3_755 1_655 ?
Pt2 P1 Pt2 72.20(10) 3_765 1_655 ?
Pt1 P1 Ca1 68.45(12) . 1_665 ?
Pt2 P1 Ca1 138.69(6) . 1_665 ?
Pt2 P1 Ca1 138.69(6) 3_755 1_665 ?
Pt2 P1 Ca1 69.83(7) 3_765 1_665 ?
Pt2 P1 Ca1 69.83(7) 1_655 1_665 ?
Pt1 P1 Ca1 68.45(12) . 1_565 ?
Pt2 P1 Ca1 69.83(7) . 1_565 ?
Pt2 P1 Ca1 138.69(6) 3_755 1_565 ?
Pt2 P1 Ca1 69.83(7) 3_765 1_565 ?
Pt2 P1 Ca1 138.69(6) 1_655 1_565 ?
Ca1 P1 Ca1 82.24(8) 1_665 1_565 ?
Pt1 P1 Ca1 68.45(12) . 1_655 ?
Pt2 P1 Ca1 138.69(6) . 1_655 ?
Pt2 P1 Ca1 69.83(7) 3_755 1_655 ?
Pt2 P1 Ca1 138.69(6) 3_765 1_655 ?
Pt2 P1 Ca1 69.83(7) 1_655 1_655 ?
Ca1 P1 Ca1 82.24(8) 1_665 1_655 ?
Ca1 P1 Ca1 136.9(2) 1_565 1_655 ?
Pt1 P1 Ca1 68.44(12) . . ?
Pt2 P1 Ca1 69.83(7) . . ?
Pt2 P1 Ca1 69.83(7) 3_755 . ?
Pt2 P1 Ca1 138.69(6) 3_765 . ?
Pt2 P1 Ca1 138.69(6) 1_655 . ?
Ca1 P1 Ca1 136.9(2) 1_665 . ?
Ca1 P1 Ca1 82.24(9) 1_565 . ?
Ca1 P1 Ca1 82.24(9) 1_655 . ?
Pt1 P2 Pt1 104.015(16) . 25_766 ?
Pt1 P2 Pt1 121.04(3) . 1_545 ?
Pt1 P2 Pt1 104.016(15) 25_766 1_545 ?
Pt1 P2 Pt1 104.015(15) . 25_666 ?
Pt1 P2 Pt1 121.04(3) 25_766 25_666 ?
Pt1 P2 Pt1 104.016(15) 1_545 25_666 ?
Pt1 P2 Ca1 68.31(3) . . ?
Pt1 P2 Ca1 160.82(6) 25_766 . ?
Pt1 P2 Ca1 68.31(3) 1_545 . ?
Pt1 P2 Ca1 78.15(7) 25_666 . ?
Pt1 P2 Ca1 78.15(7) . 25_666 ?
Pt1 P2 Ca1 68.31(3) 25_766 25_666 ?
Pt1 P2 Ca1 160.81(6) 1_545 25_666 ?
Pt1 P2 Ca1 68.31(3) 25_666 25_666 ?
Ca1 P2 Ca1 124.32(7) . 25_666 ?
Pt1 P2 Ca1 68.31(3) . 1_655 ?
Pt1 P2 Ca1 78.15(7) 25_766 1_655 ?
Pt1 P2 Ca1 68.31(3) 1_545 1_655 ?
Pt1 P2 Ca1 160.81(6) 25_666 1_655 ?
Ca1 P2 Ca1 82.67(12) . 1_655 ?
Ca1 P2 Ca1 124.32(8) 25_666 1_655 ?
Pt1 P2 Ca1 160.81(6) . 25_656 ?
Pt1 P2 Ca1 68.31(3) 25_766 25_656 ?
Pt1 P2 Ca1 78.15(7) 1_545 25_656 ?
Pt1 P2 Ca1 68.31(3) 25_666 25_656 ?
Ca1 P2 Ca1 124.32(7) . 25_656 ?
Ca1 P2 Ca1 82.67(12) 25_666 25_656 ?
Ca1 P2 Ca1 124.32(7) 1_655 25_656 ?

_refine_diff_density_max         1.946
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.514

