#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342766.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_4342766
loop_
_publ_author_name
'Senthil Raja, Duraisamy'
'Lin, Pin-Chun'
'Liu, Wei-Ren'
'Zhan, Jun-Xiang'
'Fu, Xin-Yi'
'Lin, Chia-Her'
_publ_section_title
;
 Multidimensional (0D to 3D) Alkaline-Earth Metal Diphosphonates:
 Synthesis, Structural Diversity, and Luminescence Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4268
_journal_page_last               4278
_journal_paper_doi               10.1021/ic5029993
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C6 H15.5 N O15 P4 Sr1.5'
_chemical_formula_weight         597.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5561(8)
_cell_length_b                   17.4368(6)
_cell_length_c                   10.1995(4)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.367
_cell_measurement_theta_min      2.327
_cell_volume                     3783.7(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14066
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  0.3555
_exptl_absorpt_correction_T_min  0.2925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4057
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029993_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342764--4342767.cif.'
_cod_original_formula_sum        'C6 H15.50 N O15 P4 Sr1.50'
_cod_database_code               4342766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.5000 0.013847(19) 0.7500 0.01162(9) Uani 1 2 d S
Sr2 Sr 0.338283(11) 0.102701(14) 0.52899(3) 0.01417(8) Uani 1 1 d .
P1 P 0.47658(3) 0.15600(4) 0.45982(7) 0.01165(14) Uani 1 1 d .
P2 P 0.39089(3) 0.08730(4) 0.92083(7) 0.01174(14) Uani 1 1 d .
P3 P 0.30572(3) 0.32095(4) 0.40168(7) 0.01379(14) Uani 1 1 d .
P4 P 0.19190(3) 0.01526(4) 0.47234(8) 0.01596(15) Uani 1 1 d .
O1 O 0.45668(9) 0.12889(11) 0.5789(2) 0.0165(4) Uani 1 1 d .
O1W O 0.32727(10) 0.08639(13) 0.2730(2) 0.0275(5) Uani 1 1 d .
H1WB H 0.3629 0.0762 0.2659 0.041 Uiso 1 1 d R
H1WA H 0.3018 0.0500 0.2385 0.041 Uiso 1 1 d R
O2 O 0.54203(9) -0.10558(10) 0.6671(2) 0.0169(4) Uani 1 1 d .
O3 O 0.44930(9) 0.23979(11) 0.4148(2) 0.0192(4) Uani 1 1 d .
H3A H 0.4145 0.2435 0.4234 0.029 Uiso 1 1 calc R
O4 O 0.39887(9) 0.06688(11) 0.7842(2) 0.0158(4) Uani 1 1 d .
O5 O 0.59407(9) -0.02782(11) 0.9673(2) 0.0169(4) Uani 1 1 d .
O6 O 0.32154(8) 0.11579(12) 0.8960(2) 0.0189(4) Uani 1 1 d .
H6A H 0.3073 0.1351 0.8185 0.028 Uiso 1 1 calc R
O7 O 0.25973(10) 0.01137(11) 0.5596(2) 0.0229(4) Uani 1 1 d .
O8 O 0.33669(9) 0.24414(11) 0.4474(2) 0.0201(4) Uani 1 1 d .
O9 O 0.20536(10) 0.14282(12) 0.3579(2) 0.0252(5) Uani 1 1 d .
H9A H 0.2135 0.1900 0.3560 0.030 Uiso 1 1 d R
O10 O 0.17254(11) -0.02035(12) 0.3297(2) 0.0280(5) Uani 1 1 d .
O11 O 0.33463(10) 0.35215(12) 0.2918(2) 0.0241(5) Uani 1 1 d .
H11A H 0.3232 0.3965 0.2719 0.036 Uiso 1 1 calc R
O12 O 0.14908(10) -0.02083(12) 0.5515(2) 0.0239(5) Uani 1 1 d .
H12A H 0.1603 -0.0048 0.6316 0.036 Uiso 1 1 calc R
O13 O 0.23478(9) 0.31959(12) 0.3471(2) 0.0211(4) Uani 1 1 d .
O14 O 0.57597(9) 0.20595(11) 0.3989(2) 0.0197(4) Uani 1 1 d .
H14A H 0.5655 0.1755 0.3340 0.030 Uiso 1 1 calc R
C1 C 0.56128(12) 0.17413(15) 0.5156(3) 0.0128(5) Uani 1 1 d .
C2 C 0.57783(13) 0.23388(16) 0.6323(3) 0.0204(6) Uani 1 1 d .
C3 C 0.16867(12) 0.11680(15) 0.4439(3) 0.0158(5) Uani 1 1 d .
C4 C 0.09789(14) 0.12302(19) 0.3677(4) 0.0283(7) Uani 1 1 d .
N1S N 0.5000 0.3406(2) 0.2500 0.0381(10) Uani 1 2 d S
H1SD H 0.4799 0.3102 0.2928 0.046 Uiso 0.50 1 d PR
C1S C 0.5460(2) 0.3879(3) 0.3525(6) 0.0730(16) Uani 1 1 d .
H1SA H 0.5755 0.3555 0.4190 0.109 Uiso 1 1 calc R
H1SB H 0.5249 0.4200 0.3994 0.109 Uiso 1 1 calc R
H1SC H 0.5680 0.4194 0.3065 0.109 Uiso 1 1 calc R
N2S N 0.2848(3) 0.2364(3) 0.0552(6) 0.0335(13) Uani 0.50 1 d P
H2SD H 0.3104 0.2008 0.0392 0.040 Uiso 0.50 1 d PR
H2SE H 0.3038 0.2558 0.1407 0.040 Uiso 0.50 1 d PR
C2S C 0.22518(19) 0.2000(2) 0.0503(4) 0.0411(9) Uani 1 1 d .
H2SA H 0.2335 0.1602 0.1190 0.062 Uiso 1 1 d R
H2SB H 0.1980 0.2377 0.0691 0.062 Uiso 1 1 d R
H2SC H 0.2052 0.1785 -0.0402 0.062 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'
N N 0.0061 0.0033 '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
O2 Sr1 O2 70.26(8) 2_656 .
O2 Sr1 O4 141.12(6) 2_656 2_656
O2 Sr1 O4 78.79(6) . 2_656
O2 Sr1 O4 78.79(6) 2_656 .
O2 Sr1 O4 141.12(6) . .
O4 Sr1 O4 138.16(8) 2_656 .
O2 Sr1 O5 76.54(6) 2_656 2_656
O2 Sr1 O5 77.16(6) . 2_656
O4 Sr1 O5 119.25(6) 2_656 2_656
O4 Sr1 O5 73.15(6) . 2_656
O2 Sr1 O5 77.16(6) 2_656 .
O2 Sr1 O5 76.54(6) . .
O4 Sr1 O5 73.15(6) 2_656 .
O4 Sr1 O5 119.25(6) . .
O5 Sr1 O5 147.69(8) 2_656 .
O2 Sr1 O1 120.10(6) 2_656 2_656
O2 Sr1 O1 138.45(6) . 2_656
O4 Sr1 O1 70.54(6) 2_656 2_656
O4 Sr1 O1 77.73(6) . 2_656
O5 Sr1 O1 142.66(6) 2_656 2_656
O5 Sr1 O1 68.30(6) . 2_656
O2 Sr1 O1 138.45(6) 2_656 .
O2 Sr1 O1 120.10(6) . .
O4 Sr1 O1 77.73(6) 2_656 .
O4 Sr1 O1 70.54(6) . .
O5 Sr1 O1 68.29(6) 2_656 .
O5 Sr1 O1 142.66(6) . .
O1 Sr1 O1 80.35(9) 2_656 .
O2 Sr1 P2 75.31(4) 2_656 .
O2 Sr1 P2 145.29(4) . .
O4 Sr1 P2 134.10(4) 2_656 .
O4 Sr1 P2 19.25(4) . .
O5 Sr1 P2 90.92(4) 2_656 .
O5 Sr1 P2 100.21(4) . .
O1 Sr1 P2 65.14(4) 2_656 .
O1 Sr1 P2 83.65(4) . .
O2 Sr1 P2 145.29(4) 2_656 2_656
O2 Sr1 P2 75.31(4) . 2_656
O4 Sr1 P2 19.26(4) 2_656 2_656
O4 Sr1 P2 134.10(4) . 2_656
O5 Sr1 P2 100.21(4) 2_656 2_656
O5 Sr1 P2 90.92(4) . 2_656
O1 Sr1 P2 83.65(4) 2_656 2_656
O1 Sr1 P2 65.14(4) . 2_656
P2 Sr1 P2 139.33(2) . 2_656
O2 Sr1 Sr2 97.84(4) 2_656 .
O2 Sr1 Sr2 120.73(4) . .
O4 Sr1 Sr2 118.36(4) 2_656 .
O4 Sr1 Sr2 40.75(4) . .
O5 Sr1 Sr2 44.14(4) 2_656 .
O5 Sr1 Sr2 159.70(4) . .
O1 Sr1 Sr2 98.64(4) 2_656 .
O1 Sr1 Sr2 40.97(4) . .
P2 Sr1 Sr2 59.591(11) . .
P2 Sr1 Sr2 103.361(12) 2_656 .
O2 Sr1 Sr2 120.73(4) 2_656 2_656
O2 Sr1 Sr2 97.84(4) . 2_656
O4 Sr1 Sr2 40.75(4) 2_656 2_656
O4 Sr1 Sr2 118.36(4) . 2_656
O5 Sr1 Sr2 159.70(4) 2_656 2_656
O5 Sr1 Sr2 44.14(4) . 2_656
O1 Sr1 Sr2 40.97(4) 2_656 2_656
O1 Sr1 Sr2 98.64(4) . 2_656
P2 Sr1 Sr2 103.361(12) . 2_656
P2 Sr1 Sr2 59.591(11) 2_656 2_656
Sr2 Sr1 Sr2 133.371(12) . 2_656
O7 Sr2 O1W 103.09(7) . .
O7 Sr2 O4 83.03(7) . .
O1W Sr2 O4 147.38(6) . .
O7 Sr2 O1 145.39(6) . .
O1W Sr2 O1 87.94(6) . .
O4 Sr2 O1 71.25(6) . .
O7 Sr2 O8 135.70(6) . .
O1W Sr2 O8 78.00(7) . .
O4 Sr2 O8 119.91(6) . .
O1 Sr2 O8 78.41(6) . .
O7 Sr2 O5 83.25(6) . 2_656
O1W Sr2 O5 77.62(6) . 2_656
O4 Sr2 O5 71.26(6) . 2_656
O1 Sr2 O5 67.00(6) . 2_656
O8 Sr2 O5 137.96(6) . 2_656
O7 Sr2 O13 72.26(6) . 7_556
O1W Sr2 O13 131.00(6) . 7_556
O4 Sr2 O13 81.54(6) . 7_556
O1 Sr2 O13 124.11(6) . 7_556
O8 Sr2 O13 74.49(6) . 7_556
O5 Sr2 O13 145.34(6) 2_656 7_556
O7 Sr2 O9 66.79(6) . .
O1W Sr2 O9 72.14(6) . .
O4 Sr2 O9 137.11(5) . .
O1 Sr2 O9 146.90(6) . .
O8 Sr2 O9 71.85(6) . .
O5 Sr2 O9 130.23(6) 2_656 .
O13 Sr2 O9 61.12(6) 7_556 .
O7 Sr2 P4 21.20(5) . .
O1W Sr2 P4 90.95(5) . .
O4 Sr2 P4 102.42(4) . .
O1 Sr2 P4 164.36(4) . .
O8 Sr2 P4 116.60(5) . .
O5 Sr2 P4 97.53(4) 2_656 .
O13 Sr2 P4 67.29(4) 7_556 .
O9 Sr2 P4 45.80(4) . .
O7 Sr2 P1 155.14(5) . .
O1W Sr2 P1 67.60(5) . .
O4 Sr2 P1 93.33(4) . .
O1 Sr2 P1 22.11(4) . .
O8 Sr2 P1 66.85(4) . .
O5 Sr2 P1 72.34(4) 2_656 .
O13 Sr2 P1 131.70(4) 7_556 .
O9 Sr2 P1 126.68(4) . .
P4 Sr2 P1 157.580(18) . .
O7 Sr2 Sr1 103.98(5) . .
O1W Sr2 Sr1 107.46(5) . .
O4 Sr2 Sr1 40.89(4) . .
O1 Sr2 Sr1 41.69(4) . .
O8 Sr2 Sr1 118.10(4) . .
O5 Sr2 Sr1 41.71(4) 2_656 .
O13 Sr2 Sr1 121.16(4) 7_556 .
O9 Sr2 Sr1 169.95(4) . .
P4 Sr2 Sr1 124.690(14) . .
P1 Sr2 Sr1 60.322(12) . .
O7 Sr2 H1WB 111.9 . .
O1W Sr2 H1WB 15.7 . .
O4 Sr2 H1WB 133.0 . .
O1 Sr2 H1WB 73.3 . .
O8 Sr2 H1WB 81.0 . .
O5 Sr2 H1WB 67.0 2_656 .
O13 Sr2 H1WB 145.0 7_556 .
O9 Sr2 H1WB 87.8 . .
P4 Sr2 H1WB 103.5 . .
P1 Sr2 H1WB 54.3 . .
Sr1 Sr2 H1WB 92.3 . .
O7 Sr2 H1WA 87.4 . .
O1W Sr2 H1WA 15.8 . .
O4 Sr2 H1WA 144.7 . .
O1 Sr2 H1WA 100.3 . .
O8 Sr2 H1WA 90.2 . .
O5 Sr2 H1WA 73.9 2_656 .
O13 Sr2 H1WA 127.4 7_556 .
O9 Sr2 H1WA 66.2 . .
P4 Sr2 H1WA 76.4 . .
P1 Sr2 H1WA 81.5 . .
Sr1 Sr2 H1WA 110.6 . .
H1WB Sr2 H1WA 27.3 . .
O2 P1 O1 115.98(11) 5_656 .
O2 P1 O3 108.51(11) 5_656 .
O1 P1 O3 109.32(11) . .
O2 P1 C1 109.40(11) 5_656 .
O1 P1 C1 111.36(11) . .
O3 P1 C1 101.22(11) . .
O2 P1 Sr2 90.32(7) 5_656 .
O1 P1 Sr2 40.37(7) . .
O3 P1 Sr2 90.95(7) . .
C1 P1 Sr2 151.69(8) . .
O5 P2 O4 118.39(11) 5_657 .
O5 P2 O6 107.60(11) 5_657 .
O4 P2 O6 110.01(11) . .
O5 P2 C1 110.03(12) 5_657 2_656
O4 P2 C1 106.46(11) . 2_656
O6 P2 C1 103.32(11) . 2_656
O5 P2 Sr1 95.84(8) 5_657 .
O4 P2 Sr1 34.56(7) . .
O6 P2 Sr1 144.56(8) . .
C1 P2 Sr1 92.70(8) 2_656 .
O8 P3 O13 115.13(12) . .
O8 P3 O11 105.57(11) . .
O13 P3 O11 112.52(12) . .
O8 P3 C3 106.09(12) . 7_556
O13 P3 C3 108.53(12) . 7_556
O11 P3 C3 108.65(12) . 7_556
O7 P4 O10 117.88(13) . .
O7 P4 O12 110.84(12) . .
O10 P4 O12 107.39(12) . .
O7 P4 C3 108.60(12) . .
O10 P4 C3 105.54(13) . .
O12 P4 C3 105.84(12) . .
O7 P4 Sr2 36.86(8) . .
O10 P4 Sr2 107.06(9) . .
O12 P4 Sr2 142.24(9) . .
C3 P4 Sr2 79.10(8) . .
P1 O1 Sr2 117.52(10) . .
P1 O1 Sr1 129.20(10) . .
Sr2 O1 Sr1 97.34(6) . .
Sr2 O1W H1WB 109.7 . .
Sr2 O1W H1WA 109.2 . .
H1WB O1W H1WA 109.8 . .
P1 O2 Sr1 137.34(11) 5_656 .
P1 O3 H3A 109.5 . .
P2 O4 Sr2 133.60(11) . .
P2 O4 Sr1 126.19(11) . .
Sr2 O4 Sr1 98.36(6) . .
P2 O5 Sr1 139.04(11) 5_657 .
P2 O5 Sr2 125.66(10) 5_657 2_656
Sr1 O5 Sr2 94.15(6) . 2_656
P2 O6 H6A 109.5 . .
P4 O7 Sr2 121.94(11) . .
P3 O8 Sr2 153.59(12) . .
C3 O9 Sr2 103.50(15) . .
C3 O9 H9A 119.2 . .
Sr2 O9 H9A 93.3 . .
P3 O11 H11A 109.5 . .
P4 O12 H12A 109.5 . .
P3 O13 Sr2 123.18(11) . 7_556
C1 O14 H14A 109.5 . .
O14 C1 C2 108.4(2) . .
O14 C1 P1 108.13(17) . .
C2 C1 P1 108.57(17) . .
O14 C1 P2 109.66(16) . 2_656
C2 C1 P2 108.74(18) . 2_656
P1 C1 P2 113.27(13) . 2_656
O9 C3 C4 112.1(2) . .
O9 C3 P3 104.52(17) . 7_556
C4 C3 P3 111.7(2) . 7_556
O9 C3 P4 101.81(17) . .
C4 C3 P4 110.0(2) . .
P3 C3 P4 116.10(15) 7_556 .
C1S N1S C1S 111.2(5) 2_655 .
C1S N1S H1SD 109.1 2_655 .
C1S N1S H1SD 109.8 . .
N1S C1S H1SA 109.5 . .
N1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S N2S C2S 112.0(4) . 7
C2S N2S N2S 57.0(4) . 7
C2S N2S N2S 55.0(4) 7 7
C2S N2S H2SD 109.3 . .
C2S N2S H2SD 109.3 7 .
N2S N2S H2SD 126.2 7 .
C2S N2S H2SE 109.2 . .
C2S N2S H2SE 109.0 7 .
N2S N2S H2SE 125.9 7 .
H2SD N2S H2SE 107.9 . .
N2S C2S N2S 68.0(4) . 7
N2S C2S H2SA 109.4 . .
N2S C2S H2SA 177.4 7 .
N2S C2S H2SB 109.5 . .
N2S C2S H2SB 71.7 7 .
H2SA C2S H2SB 109.5 . .
N2S C2S H2SC 109.5 . .
N2S C2S H2SC 72.0 7 .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.5462(18) 2_656
Sr1 O2 2.5462(18) .
Sr1 O4 2.5901(18) 2_656
Sr1 O4 2.5902(18) .
Sr1 O5 2.6113(19) 2_656
Sr1 O5 2.6113(19) .
Sr1 O1 2.6253(19) 2_656
Sr1 O1 2.6253(19) .
Sr1 P2 3.6854(7) .
Sr1 P2 3.6854(7) 2_656
Sr1 Sr2 3.9147(3) .
Sr1 Sr2 3.9147(3) 2_656
Sr2 O7 2.478(2) .
Sr2 O1W 2.555(2) .
Sr2 O4 2.5827(19) .
Sr2 O1 2.5879(18) .
Sr2 O8 2.5993(19) .
Sr2 O5 2.7334(19) 2_656
Sr2 O13 2.7448(19) 7_556
Sr2 O9 3.008(2) .
Sr2 P4 3.5062(8) .
Sr2 P1 3.5433(7) .
Sr2 H1WB 2.9522 .
Sr2 H1WA 2.9463 .
P1 O2 1.5045(19) 5_656
P1 O1 1.5037(19) .
P1 O3 1.593(2) .
P1 C1 1.831(3) .
P2 O5 1.4949(19) 5_657
P2 O4 1.5058(19) .
P2 O6 1.5793(19) .
P2 C1 1.847(3) 2_656
P3 O8 1.511(2) .
P3 O13 1.510(2) .
P3 O11 1.569(2) .
P3 C3 1.841(3) 7_556
P4 O7 1.494(2) .
P4 O10 1.507(2) .
P4 O12 1.581(2) .
P4 C3 1.842(3) .
O1W H1WB 0.8501 .
O1W H1WA 0.8499 .
O2 P1 1.5044(19) 5_656
O3 H3A 0.8200 .
O5 P2 1.4948(19) 5_657
O5 Sr2 2.7334(19) 2_656
O6 H6A 0.8200 .
O9 C3 1.463(3) .
O9 H9A 0.8445 .
O11 H11A 0.8200 .
O12 H12A 0.8200 .
O13 Sr2 2.7448(19) 7_556
O14 C1 1.447(3) .
O14 H14A 0.8200 .
C1 C2 1.532(4) .
C1 P2 1.847(3) 2_656
C3 C4 1.530(4) .
C3 P3 1.841(3) 7_556
N1S C1S 1.460(5) 2_655
N1S C1S 1.460(5) .
N1S H1SD 0.8999 .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
N2S C2S 1.473(7) .
N2S C2S 1.508(7) 7
N2S N2S 1.668(11) 7
N2S H2SD 0.9002 .
N2S H2SE 0.9000 .
C2S N2S 1.508(7) 7
C2S H2SA 0.9600 .
C2S H2SB 0.9599 .
C2S H2SC 0.9599 .
