#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130237
loop_
_publ_author_name
'Yox, Philip'
'Porter, Andrew P.'
'Dorn, Rick W.'
'Kyveryga, Victoria'
'Rossini, Aaron J.'
'Kovnir, Kirill'
_publ_section_title
;
 Semiconducting silicon--phosphorus frameworks for caging exotic
 polycations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02304K
_journal_year                    2022
_chemical_formula_sum            'Cl Cs P20 Si12 Sr6'
_chemical_formula_weight         1650.56
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6693(7)
_cell_length_b                   15.6693(7)
_cell_length_c                   15.6693(7)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     3847.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5884
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    10.478
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0223
_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)+(0.0237P)²+47.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                250
_reflns_number_total             270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           PY542_CsSrSiPCl_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3847.2(5)
_cod_database_code               7130237
_shelx_shelxl_version_number     2018/3
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Cs1 Cs 0.500000 0.500000 0.500000 0.0077(3) Uani 1 48 d S T P . .
Sr1 Sr 0.500000 0.2247(6) 0.500000 0.0101(7) Uani 0.93(4) 8 d S T P . .
Sr11 Sr 0.500000 0.202(5) 0.500000 0.0101(7) Uani 0.07(4) 8 d S T P . .
P1 P 0.500000 0.32902(6) 0.67098(6) 0.0054(3) Uani 1 4 d S T P . .
P2 P 0.33611(6) 0.16389(6) 0.66389(6) 0.0076(4) Uani 1 6 d S T P . .
Si1 Si 0.41237(8) 0.250000 0.750000 0.0051(3) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.067(3) Uani 1 48 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Cs1 P1 60.0 . 106_565 ?
P1 Cs1 P1 120.0 . 10_656 ?
P1 Cs1 P1 180.0 106_565 10_656 ?
P1 Cs1 P1 120.0 . 102_655 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
P1 Cs1 P1 60.0 . 6_566 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
P1 Cs1 P1 90.0 . 98_556 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
P1 Cs1 P1 90.0 . 2_665 ?
P1 Cs1 P1 120.0 106_565 2_665 ?
P1 Cs1 P1 60.0 10_656 2_665 ?
P1 Cs1 P1 120.0 102_655 2_665 ?
P1 Cs1 P1 60.0 6_566 2_665 ?
P1 Cs1 P1 180.0 98_556 2_665 ?
P1 Cs1 P1 60.0 . 105_666 ?
P1 Cs1 P1 90.0 106_565 105_666 ?
P1 Cs1 P1 90.0 10_656 105_666 ?
P1 Cs1 P1 120.0 102_655 105_666 ?
P1 Cs1 P1 60.0 6_566 105_666 ?
P1 Cs1 P1 60.0 98_556 105_666 ?
P1 Cs1 P1 120.0 2_665 105_666 ?
P1 Cs1 P1 120.0 . 9 ?
P1 Cs1 P1 90.0 106_565 9 ?
P1 Cs1 P1 90.0 10_656 9 ?
P1 Cs1 P1 60.0 102_655 9 ?
P1 Cs1 P1 120.0 6_566 9 ?
P1 Cs1 P1 120.0 98_556 9 ?
P1 Cs1 P1 60.0 2_665 9 ?
P1 Cs1 P1 180.0 105_666 9 ?
P1 Cs1 P1 60.0 . 101_666 ?
P1 Cs1 P1 60.0 106_565 101_666 ?
P1 Cs1 P1 120.0 10_656 101_666 ?
P1 Cs1 P1 90.0 102_655 101_666 ?
P1 Cs1 P1 90.0 6_566 101_666 ?
P1 Cs1 P1 120.0 98_556 101_666 ?
P1 Cs1 P1 60.0 2_665 101_666 ?
P1 Cs1 P1 120.0 105_666 101_666 ?
P1 Cs1 P1 60.0 9 101_666 ?
P1 Cs1 P1 120.0 . 5 ?
P1 Cs1 P1 120.0 106_565 5 ?
P1 Cs1 P1 60.0 10_656 5 ?
P1 Cs1 P1 90.0 102_655 5 ?
P1 Cs1 P1 90.0 6_566 5 ?
P1 Cs1 P1 60.0 98_556 5 ?
P1 Cs1 P1 120.0 2_665 5 ?
P1 Cs1 P1 60.0 105_666 5 ?
P1 Cs1 P1 120.0 9 5 ?
P1 Cs1 P1 180.0 101_666 5 ?
P1 Cs1 P1 180.0 . 97_666 ?
P1 Cs1 P1 120.0 106_565 97_666 ?
P1 Cs1 P1 60.0 10_656 97_666 ?
P1 Cs1 P1 60.0 102_655 97_666 ?
P1 Cs1 P1 120.0 6_566 97_666 ?
P1 Cs1 P1 90.0 98_556 97_666 ?
P1 Cs1 P1 90.0 2_665 97_666 ?
P1 Cs1 P1 120.0 105_666 97_666 ?
P1 Cs1 P1 60.0 9 97_666 ?
P1 Cs1 P1 120.0 101_666 97_666 ?
P1 Cs1 P1 60.0 5 97_666 ?
P1 Sr1 P1 74.26(14) . 105_666 ?
P1 Sr1 P1 74.26(14) . 106_565 ?
P1 Sr1 P1 117.2(3) 105_666 106_565 ?
P1 Sr1 P1 117.2(3) . 98_556 ?
P1 Sr1 P1 74.26(14) 105_666 98_556 ?
P1 Sr1 P1 74.26(14) 106_565 98_556 ?
P1 Sr1 Cl1 121.39(15) . . ?
P1 Sr1 Cl1 121.39(15) 105_666 . ?
P1 Sr1 Cl1 121.39(15) 106_565 . ?
P1 Sr1 Cl1 121.39(15) 98_556 . ?
P1 Sr1 Cs1 58.61(15) . . ?
P1 Sr1 Cs1 58.61(15) 105_666 . ?
P1 Sr1 Cs1 58.61(15) 106_565 . ?
P1 Sr1 Cs1 58.61(15) 98_556 . ?
Cl1 Sr1 Cs1 180.0 . . ?
P1 Sr1 Sr11 163.4(5) . 125_655 ?
P1 Sr1 Sr11 112.8(3) 105_666 125_655 ?
P1 Sr1 Sr11 112.8(3) 106_565 125_655 ?
P1 Sr1 Sr11 79.4(8) 98_556 125_655 ?
Cl1 Sr1 Sr11 42.0(6) . 125_655 ?
Cs1 Sr1 Sr11 138.0(6) . 125_655 ?
P1 Sr1 Sr11 112.8(3) . 177_556 ?
P1 Sr1 Sr11 163.4(5) 105_666 177_556 ?
P1 Sr1 Sr11 79.4(8) 106_565 177_556 ?
P1 Sr1 Sr11 112.8(3) 98_556 177_556 ?
Cl1 Sr1 Sr11 42.0(6) . 177_556 ?
Cs1 Sr1 Sr11 138.0(6) . 177_556 ?
Sr11 Sr1 Sr11 56.5(8) 125_655 177_556 ?
P1 Sr1 Sr11 79.4(8) . 29_545 ?
P1 Sr1 Sr11 112.8(3) 105_666 29_545 ?
P1 Sr1 Sr11 112.8(3) 106_565 29_545 ?
P1 Sr1 Sr11 163.4(5) 98_556 29_545 ?
Cl1 Sr1 Sr11 42.0(6) . 29_545 ?
Cs1 Sr1 Sr11 138.0(6) . 29_545 ?
Sr11 Sr1 Sr11 84.0(13) 125_655 29_545 ?
Sr11 Sr1 Sr11 56.5(8) 177_556 29_545 ?
P1 Sr1 Sr11 112.8(3) . 81_545 ?
P1 Sr1 Sr11 79.4(8) 105_666 81_545 ?
P1 Sr1 Sr11 163.4(5) 106_565 81_545 ?
P1 Sr1 Sr11 112.8(3) 98_556 81_545 ?
Cl1 Sr1 Sr11 42.0(6) . 81_545 ?
Cs1 Sr1 Sr11 138.0(6) . 81_545 ?
Sr11 Sr1 Sr11 56.5(8) 125_655 81_545 ?
Sr11 Sr1 Sr11 84.0(13) 177_556 81_545 ?
Sr11 Sr1 Sr11 56.5(8) 29_545 81_545 ?
Cl1 Sr11 P1 126.5(11) . . ?
Cl1 Sr11 P1 126.5(11) . 105_666 ?
P1 Sr11 P1 69.2(11) . 105_666 ?
Cl1 Sr11 P1 126.5(11) . 106_565 ?
P1 Sr11 P1 69.2(11) . 106_565 ?
P1 Sr11 P1 107(2) 105_666 106_565 ?
Cl1 Sr11 P1 126.5(11) . 98_556 ?
P1 Sr11 P1 107(2) . 98_556 ?
P1 Sr11 P1 69.2(11) 105_666 98_556 ?
P1 Sr11 P1 69.2(11) 106_565 98_556 ?
Cl1 Sr11 P2 80.6(12) . . ?
P1 Sr11 P2 62.4(3) . . ?
P1 Sr11 P2 131.1(12) 105_666 . ?
P1 Sr11 P2 62.4(3) 106_565 . ?
P1 Sr11 P2 131.1(12) 98_556 . ?
Cl1 Sr11 P2 80.6(12) . 98_556 ?
P1 Sr11 P2 131.1(12) . 98_556 ?
P1 Sr11 P2 131.1(12) 105_666 98_556 ?
P1 Sr11 P2 62.4(3) 106_565 98_556 ?
P1 Sr11 P2 62.4(3) 98_556 98_556 ?
P2 Sr11 P2 88.5(4) . 98_556 ?
Cl1 Sr11 P2 80.6(12) . 100_655 ?
P1 Sr11 P2 62.4(3) . 100_655 ?
P1 Sr11 P2 62.4(3) 105_666 100_655 ?
P1 Sr11 P2 131.1(12) 106_565 100_655 ?
P1 Sr11 P2 131.1(12) 98_556 100_655 ?
P2 Sr11 P2 88.5(4) . 100_655 ?
P2 Sr11 P2 161(2) 98_556 100_655 ?
Cl1 Sr11 P2 80.6(12) . 3_656 ?
P1 Sr11 P2 131.1(12) . 3_656 ?
P1 Sr11 P2 62.4(3) 105_666 3_656 ?
P1 Sr11 P2 131.1(12) 106_565 3_656 ?
P1 Sr11 P2 62.4(3) 98_556 3_656 ?
P2 Sr11 P2 161(2) . 3_656 ?
P2 Sr11 P2 88.5(4) 98_556 3_656 ?
P2 Sr11 P2 88.5(4) 100_655 3_656 ?
Cl1 Sr11 Sr11 45.000(3) . 177_556 ?
P1 Sr11 Sr11 114.9(7) . 177_556 ?
P1 Sr11 Sr11 171.5(11) 105_666 177_556 ?
P1 Sr11 Sr11 81.5(11) 106_565 177_556 ?
P1 Sr11 Sr11 114.9(7) 98_556 177_556 ?
P2 Sr11 Sr11 52.5(10) . 177_556 ?
P2 Sr11 Sr11 52.5(10) 98_556 177_556 ?
P2 Sr11 Sr11 112.2(10) 100_655 177_556 ?
P2 Sr11 Sr11 112.2(10) 3_656 177_556 ?
Cl1 Sr11 Sr11 45.0 . 125_655 ?
P1 Sr11 Sr11 171.5(11) . 125_655 ?
P1 Sr11 Sr11 114.9(7) 105_666 125_655 ?
P1 Sr11 Sr11 114.9(7) 106_565 125_655 ?
P1 Sr11 Sr11 81.5(11) 98_556 125_655 ?
P2 Sr11 Sr11 112.2(10) . 125_655 ?
P2 Sr11 Sr11 52.5(10) 98_556 125_655 ?
P2 Sr11 Sr11 112.2(10) 100_655 125_655 ?
P2 Sr11 Sr11 52.5(10) 3_656 125_655 ?
Sr11 Sr11 Sr11 60.000(4) 177_556 125_655 ?
Cl1 Sr11 Sr11 45.000(2) . 29_545 ?
P1 Sr11 Sr11 81.5(11) . 29_545 ?
P1 Sr11 Sr11 114.9(7) 105_666 29_545 ?
P1 Sr11 Sr11 114.9(7) 106_565 29_545 ?
P1 Sr11 Sr11 171.5(11) 98_556 29_545 ?
P2 Sr11 Sr11 52.5(10) . 29_545 ?
P2 Sr11 Sr11 112.2(10) 98_556 29_545 ?
P2 Sr11 Sr11 52.5(10) 100_655 29_545 ?
P2 Sr11 Sr11 112.2(10) 3_656 29_545 ?
Sr11 Sr11 Sr11 60.000(1) 177_556 29_545 ?
Sr11 Sr11 Sr11 89.999(1) 125_655 29_545 ?
Si1 P1 Si1 76.20(7) 121_656 . ?
Si1 P1 Sr1 100.67(12) 121_656 101_666 ?
Si1 P1 Sr1 100.67(12) . 101_666 ?
Si1 P1 Sr1 100.67(12) 121_656 . ?
Si1 P1 Sr1 100.67(12) . . ?
Sr1 P1 Sr1 152.8(3) 101_666 . ?
Si1 P1 Sr11 96.7(9) 121_656 . ?
Si1 P1 Sr11 96.7(9) . . ?
Sr1 P1 Sr11 157.9(12) 101_666 . ?
Sr1 P1 Sr11 5.1(10) . . ?
Si1 P1 Sr11 96.7(9) 121_656 101_666 ?
Si1 P1 Sr11 96.7(9) . 101_666 ?
Sr1 P1 Sr11 5.1(10) 101_666 101_666 ?
Sr1 P1 Sr11 157.9(13) . 101_666 ?
Sr11 P1 Sr11 163(2) . 101_666 ?
Si1 P1 Cs1 141.90(3) 121_656 . ?
Si1 P1 Cs1 141.90(3) . . ?
Sr1 P1 Cs1 76.39(15) 101_666 . ?
Sr1 P1 Cs1 76.39(15) . . ?
Sr11 P1 Cs1 81.5(11) . . ?
Sr11 P1 Cs1 81.5(11) 101_666 . ?
Si1 P2 Si1 106.08(6) . 82_546 ?
Si1 P2 Si1 106.08(6) . 78_456 ?
Si1 P2 Si1 106.08(6) 82_546 78_456 ?
Si1 P2 Sr11 157.4(12) . 177_556 ?
Si1 P2 Sr11 87.1(7) 82_546 177_556 ?
Si1 P2 Sr11 87.1(7) 78_456 177_556 ?
Si1 P2 Sr11 87.1(7) . 29_545 ?
Si1 P2 Sr11 157.4(12) 82_546 29_545 ?
Si1 P2 Sr11 87.1(7) 78_456 29_545 ?
Sr11 P2 Sr11 75.0(19) 177_556 29_545 ?
Si1 P2 Sr11 87.1(7) . . ?
Si1 P2 Sr11 87.1(7) 82_546 . ?
Si1 P2 Sr11 157.4(12) 78_456 . ?
Sr11 P2 Sr11 75.0(19) 177_556 . ?
Sr11 P2 Sr11 75.0(19) 29_545 . ?
P1 Si1 P1 103.80(7) 121_656 . ?
P1 Si1 P2 109.12(2) 121_656 28_556 ?
P1 Si1 P2 109.12(2) . 28_556 ?
P1 Si1 P2 109.12(2) 121_656 . ?
P1 Si1 P2 109.12(2) . . ?
P2 Si1 P2 115.89(10) 28_556 . ?
P1 Si1 Si1 51.90(3) 121_656 121_656 ?
P1 Si1 Si1 51.90(3) . 121_656 ?
P2 Si1 Si1 122.06(5) 28_556 121_656 ?
P2 Si1 Si1 122.05(5) . 121_656 ?
Sr11 Cl1 Sr11 180.0 177_556 81_545 ?
Sr11 Cl1 Sr11 90.000(4) 177_556 125_655 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 125_655 ?
Sr11 Cl1 Sr11 90.000(3) 177_556 29_545 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 29_545 ?
Sr11 Cl1 Sr11 180.0 125_655 29_545 ?
Sr11 Cl1 Sr11 90.000(8) 177_556 97_656 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 97_656 ?
Sr11 Cl1 Sr11 90.000(5) 125_655 97_656 ?
Sr11 Cl1 Sr11 90.0 29_545 97_656 ?
Sr11 Cl1 Sr11 90.000(3) 177_556 . ?
Sr11 Cl1 Sr11 90.000(6) 81_545 . ?
Sr11 Cl1 Sr11 90.0 125_655 . ?
Sr11 Cl1 Sr11 90.000(5) 29_545 . ?
Sr11 Cl1 Sr11 180.0 97_656 . ?
Sr11 Cl1 Sr1 90.000(3) 177_556 . ?
Sr11 Cl1 Sr1 90.000(2) 81_545 . ?
Sr11 Cl1 Sr1 90.000(2) 125_655 . ?
Sr11 Cl1 Sr1 90.000(3) 29_545 . ?
Sr11 Cl1 Sr1 180.0 97_656 . ?
Sr11 Cl1 Sr1 0.000(4) . . ?
Sr11 Cl1 Sr1 0.000(3) 177_556 177_556 ?
Sr11 Cl1 Sr1 180.0 81_545 177_556 ?
Sr11 Cl1 Sr1 90.000(3) 125_655 177_556 ?
Sr11 Cl1 Sr1 90.000(2) 29_545 177_556 ?
Sr11 Cl1 Sr1 90.000(3) 97_656 177_556 ?
Sr11 Cl1 Sr1 90.000(3) . 177_556 ?
Sr1 Cl1 Sr1 90.0 . 177_556 ?
Sr11 Cl1 Sr1 90.000(2) 177_556 125_655 ?
Sr11 Cl1 Sr1 90.000(1) 81_545 125_655 ?
Sr11 Cl1 Sr1 0.000(3) 125_655 125_655 ?
Sr11 Cl1 Sr1 180.0 29_545 125_655 ?
Sr11 Cl1 Sr1 90.000(2) 97_656 125_655 ?
Sr11 Cl1 Sr1 90.000(1) . 125_655 ?
Sr1 Cl1 Sr1 90.0 . 125_655 ?
Sr1 Cl1 Sr1 90.0 177_556 125_655 ?
Sr11 Cl1 Sr1 90.0 177_556 29_545 ?
Sr11 Cl1 Sr1 90.0 81_545 29_545 ?
Sr11 Cl1 Sr1 180.0 125_655 29_545 ?
Sr11 Cl1 Sr1 0.000(5) 29_545 29_545 ?
Sr11 Cl1 Sr1 90.000(2) 97_656 29_545 ?
Sr11 Cl1 Sr1 90.000(1) . 29_545 ?
Sr1 Cl1 Sr1 90.0 . 29_545 ?
Sr1 Cl1 Sr1 90.0 177_556 29_545 ?
Sr1 Cl1 Sr1 180.0 125_655 29_545 ?
Sr11 Cl1 Sr1 90.000(4) 177_556 97_656 ?
Sr11 Cl1 Sr1 90.000(1) 81_545 97_656 ?
Sr11 Cl1 Sr1 90.000(3) 125_655 97_656 ?
Sr11 Cl1 Sr1 90.000(2) 29_545 97_656 ?
Sr11 Cl1 Sr1 0.000(1) 97_656 97_656 ?
Sr11 Cl1 Sr1 180.0 . 97_656 ?
Sr1 Cl1 Sr1 180.0 . 97_656 ?
Sr1 Cl1 Sr1 90.000(1) 177_556 97_656 ?
Sr1 Cl1 Sr1 90.000(1) 125_655 97_656 ?
Sr1 Cl1 Sr1 90.0 29_545 97_656 ?
Sr11 Cl1 Sr1 180.0 177_556 81_545 ?
Sr11 Cl1 Sr1 0.000(3) 81_545 81_545 ?
Sr11 Cl1 Sr1 90.000(2) 125_655 81_545 ?
Sr11 Cl1 Sr1 90.000(3) 29_545 81_545 ?
Sr11 Cl1 Sr1 90.000(3) 97_656 81_545 ?
Sr11 Cl1 Sr1 90.000(3) . 81_545 ?
Sr1 Cl1 Sr1 90.000(1) . 81_545 ?
Sr1 Cl1 Sr1 180.0 177_556 81_545 ?
Sr1 Cl1 Sr1 90.0 125_655 81_545 ?
Sr1 Cl1 Sr1 90.000(1) 29_545 81_545 ?
Sr1 Cl1 Sr1 90.0 97_656 81_545 ?
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
Cs1 P1 3.7889(13) . ?
Cs1 P1 3.7889(13) 106_565 ?
Cs1 P1 3.7889(13) 10_656 ?
Cs1 P1 3.7889(13) 102_655 ?
Cs1 P1 3.7889(13) 6_566 ?
Cs1 P1 3.7889(13) 98_556 ?
Cs1 P1 3.7889(13) 2_665 ?
Cs1 P1 3.7889(13) 105_666 ?
Cs1 P1 3.7889(13) 9 ?
Cs1 P1 3.7889(13) 101_666 ?
Cs1 P1 3.7889(13) 5 ?
Cs1 P1 3.7889(13) 97_666 ?
Sr1 P1 3.138(5) . ?
Sr1 P1 3.138(5) 105_666 ?
Sr1 P1 3.138(5) 106_565 ?
Sr1 P1 3.138(5) 98_556 ?
Sr1 Cl1 3.521(10) . ?
Sr1 Sr11 4.74(6) 125_655 ?
Sr1 Sr11 4.74(6) 177_556 ?
Sr1 Sr11 4.74(6) 29_545 ?
Sr1 Sr11 4.74(6) 81_545 ?
Sr11 Cl1 3.17(8) . ?
Sr11 P1 3.33(5) . ?
Sr11 P1 3.33(5) 105_666 ?
Sr11 P1 3.33(5) 106_565 ?
Sr11 P1 3.33(5) 98_556 ?
Sr11 P2 3.681(13) . ?
Sr11 P2 3.681(13) 98_556 ?
Sr11 P2 3.681(13) 100_655 ?
Sr11 P2 3.681(13) 3_656 ?
Sr11 Sr11 4.48(11) 177_556 ?
Sr11 Sr11 4.48(11) 125_655 ?
Sr11 Sr11 4.48(11) 29_545 ?
P1 Si1 2.2252(13) 121_656 ?
P1 Si1 2.2252(13) . ?
P2 Si1 2.2515(10) . ?
P2 Si1 2.2515(10) 82_546 ?
P2 Si1 2.2515(10) 78_456 ?
Si1 Si1 2.746(3) 121_656 ?
