#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:24:44 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 237623 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237357.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_7237357
loop_
_publ_author_name
'Zhai, Lu'
'Yang, Zhu-Xi'
'Zhang, Wen-Wei'
'Zuo, Jing-Lin'
'Ren, Xiao-Ming'
_publ_section_title
;
 Dual-emission and thermochromic luminescence alkaline earth metal
 coordination polymers and their blend films with polyvinylidene fluoride
 for detecting nitrobenzene vapor
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7030
_journal_paper_doi               10.1039/C8TC02400F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C40 H26 O18 S2 Sr3'
_chemical_formula_sum            'C40 H26 O18 S2 Sr3'
_chemical_formula_weight         1121.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.737(2)
_cell_angle_beta                 108.856(2)
_cell_angle_gamma                104.541(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2325(4)
_cell_length_b                   10.4579(4)
_cell_length_c                   11.6650(4)
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.273
_cell_volume                     1046.50(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker-CCD
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.5179
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+3.6417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02400f2.cif
_cod_data_source_block           sr
_cod_database_code               7237357
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.488
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-C19A = S1A-C20A = S1-C19 = S1-C20
 1.78 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(S1A)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(S1)=FVAR(1)
6.a Riding coordinates:
 O3(H3)
6.b Me refined with riding coordinates:
 C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.5000 1.5000 0.5000 0.01435(13) Uani 1 2 d S TU P A .
Sr2 Sr 1.36041(4) 1.09466(4) 0.43397(3) 0.01695(11) Uani 1 1 d . U . . .
O1 O 1.2829(3) 1.3184(3) 0.4895(3) 0.0312(7) Uani 1 1 d . U . . .
O2 O 1.1188(4) 1.1084(3) 0.4478(4) 0.0447(8) Uani 1 1 d . U . . .
O3 O 0.6227(3) 1.3308(3) 0.5494(3) 0.0259(6) Uani 1 1 d . U . . .
H3 H 0.6417 1.3567 0.6408 0.031 Uiso 1 1 d R . . . .
O4 O 0.6403(3) 1.1172(3) 0.5004(3) 0.0228(6) Uani 1 1 d . U . . .
O5 O 1.5593(5) 2.4110(4) 0.8705(3) 0.0560(11) Uani 1 1 d . U . . .
O6 O 1.4564(4) 2.2072(4) 0.6901(3) 0.0480(9) Uani 1 1 d . U . . .
O7 O 1.3997(4) 2.2167(3) 1.2841(3) 0.0420(8) Uani 1 1 d . U . . .
O8 O 1.4410(4) 2.4157(3) 1.2521(3) 0.0378(8) Uani 1 1 d . U . . .
O9 O 1.1891(5) 0.8937(4) 0.2124(4) 0.0640(10) Uani 1 1 d . U . . .
C1 C 1.1657(5) 1.2422(4) 0.4908(5) 0.0289(8) Uani 1 1 d . U . . .
C2 C 1.0834(4) 1.3208(4) 0.5500(4) 0.0218(7) Uani 1 1 d . U . . .
C3 C 0.9358(4) 1.2489(4) 0.5242(4) 0.0201(7) Uani 1 1 d . U . . .
H3A H 0.8888 1.1499 0.4739 0.024 Uiso 1 1 calc R . . . .
C4 C 0.8589(4) 1.3250(4) 0.5737(4) 0.0191(7) Uani 1 1 d . U . . .
C5 C 0.9314(4) 1.4722(4) 0.6525(4) 0.0221(8) Uani 1 1 d . U . . .
H5 H 0.8796 1.5234 0.6848 0.026 Uiso 1 1 calc R . . . .
C6 C 1.0809(5) 1.5437(4) 0.6835(4) 0.0237(8) Uani 1 1 d . U . . .
C7 C 1.1549(5) 1.4665(4) 0.6293(4) 0.0247(8) Uani 1 1 d . U . . .
H7 H 1.2536 1.5139 0.6467 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6967(4) 1.2530(4) 0.5398(4) 0.0182(7) Uani 1 1 d . U . . .
C9 C 1.1586(5) 1.6959(4) 0.7643(4) 0.0277(9) Uani 1 1 d . U . . .
C10 C 1.2301(5) 1.8213(4) 0.8268(4) 0.0275(9) Uani 1 1 d . U . . .
C11 C 1.3124(5) 1.9744(4) 0.8931(4) 0.0253(8) Uani 1 1 d . U . . .
C12 C 1.3705(5) 2.0472(4) 0.8267(4) 0.0271(8) Uani 1 1 d . U . . .
H12 H 1.3599 1.9959 0.7424 0.033 Uiso 1 1 calc R . . . .
C13 C 1.4440(5) 2.1959(4) 0.8861(4) 0.0270(8) Uani 1 1 d . U . . .
C14 C 1.4619(5) 2.2732(4) 1.0127(4) 0.0265(8) Uani 1 1 d . U . . .
H14 H 1.5121 2.3729 1.0526 0.032 Uiso 1 1 calc R . . . .
C15 C 1.4047(5) 2.2014(4) 1.0798(4) 0.0244(8) Uani 1 1 d . U . . .
C16 C 1.3325(5) 2.0527(4) 1.0208(4) 0.0257(8) Uani 1 1 d . U . . .
H16 H 1.2970 2.0044 1.0668 0.031 Uiso 1 1 calc R . . . .
C17 C 1.4873(6) 2.2700(5) 0.8052(4) 0.0348(9) Uani 1 1 d . U . . .
C18 C 1.4164(5) 2.2836(4) 1.2146(4) 0.0274(8) Uani 1 1 d . U . . .
C19 C 1.009(2) 0.6754(18) 0.013(2) 0.094(3) Uani 0.384(5) 1 d D U . A 1
H19A H 1.0467 0.6857 -0.0510 0.141 Uiso 0.384(5) 1 calc GR . . A 1
H19B H 0.9064 0.6099 -0.0328 0.141 Uiso 0.384(5) 1 calc GR . . A 1
H19C H 1.0666 0.6382 0.0673 0.141 Uiso 0.384(5) 1 calc GR . . A 1
C19A C 0.9651(14) 0.7539(17) -0.0269(11) 0.101(3) Uani 0.616(5) 1 d D U . A 2
H19D H 0.8763 0.6676 -0.0754 0.151 Uiso 0.616(5) 1 calc R . . A 2
H19E H 0.9387 0.8364 -0.0235 0.151 Uiso 0.616(5) 1 calc R . . A 2
H19F H 1.0304 0.7503 -0.0701 0.151 Uiso 0.616(5) 1 calc R . . A 2
C20 C 0.905(2) 0.746(2) 0.162(2) 0.070(3) Uani 0.384(5) 1 d D U . A 1
H20A H 0.8025 0.7273 0.1091 0.105 Uiso 0.384(5) 1 calc R . . A 1
H20B H 0.9206 0.6576 0.1447 0.105 Uiso 0.384(5) 1 calc R . . A 1
H20C H 0.9262 0.7904 0.2543 0.105 Uiso 0.384(5) 1 calc R . . A 1
C20A C 0.9204(13) 0.8066(13) 0.1898(13) 0.072(3) Uani 0.616(5) 1 d D U . A 2
H20D H 0.8268 0.7257 0.1404 0.107 Uiso 0.616(5) 1 calc R . . A 2
H20E H 0.9550 0.8249 0.2821 0.107 Uiso 0.616(5) 1 calc R . . A 2
H20F H 0.9075 0.8902 0.1774 0.107 Uiso 0.616(5) 1 calc R . . A 2
S1 S 1.0236(6) 0.8648(6) 0.1238(5) 0.0749(13) Uani 0.384(5) 1 d D U . A 1
S1A S 1.0552(4) 0.7675(4) 0.1330(4) 0.1032(13) Uani 0.616(5) 1 d D U . A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Sr2 Sr1 Sr2 179.999(11) 2_886 .
O1 Sr1 Sr2 137.78(6) 2_886 .
O1 Sr1 Sr2 42.22(6) . .
O1 Sr1 Sr2 137.78(6) . 2_886
O1 Sr1 Sr2 42.22(6) 2_886 2_886
O1 Sr1 O1 180.00(13) 2_886 .
O1 Sr1 O3 82.31(9) . 1_655
O1 Sr1 O3 97.69(9) . 2_786
O1 Sr1 O3 82.31(9) 2_886 2_786
O1 Sr1 O3 97.69(9) 2_886 1_655
O1 Sr1 O7 112.09(10) 2_886 1_544
O1 Sr1 O7 67.91(10) 2_886 2_897
O1 Sr1 O7 112.09(10) . 2_897
O1 Sr1 O7 67.91(10) . 1_544
O1 Sr1 O8 100.14(10) 2_886 2_897
O1 Sr1 O8 79.86(10) 2_886 1_544
O1 Sr1 O8 79.86(10) . 2_897
O1 Sr1 O8 100.14(10) . 1_544
O1 Sr1 C18 94.52(11) 2_886 1_544
O1 Sr1 C18 85.48(11) . 1_544
O1 Sr1 C18 94.52(11) . 2_897
O1 Sr1 C18 85.48(11) 2_886 2_897
O3 Sr1 Sr2 44.98(6) 1_655 .
O3 Sr1 Sr2 135.02(6) 1_655 2_886
O3 Sr1 Sr2 44.98(6) 2_786 2_886
O3 Sr1 Sr2 135.02(6) 2_786 .
O3 Sr1 O3 180.0 2_786 1_655
O3 Sr1 O7 117.45(10) 1_655 2_897
O3 Sr1 O7 62.55(10) 2_786 2_897
O3 Sr1 O7 62.55(10) 1_655 1_544
O3 Sr1 O7 117.45(10) 2_786 1_544
O3 Sr1 O8 82.02(10) 1_655 2_897
O3 Sr1 O8 97.98(10) 1_655 1_544
O3 Sr1 O8 97.98(10) 2_786 2_897
O3 Sr1 O8 82.02(10) 2_786 1_544
O3 Sr1 C18 78.71(11) 2_786 2_897
O3 Sr1 C18 101.29(11) 1_655 2_897
O3 Sr1 C18 101.29(11) 2_786 1_544
O3 Sr1 C18 78.71(11) 1_655 1_544
O7 Sr1 Sr2 139.43(6) 2_897 .
O7 Sr1 Sr2 139.43(6) 1_544 2_886
O7 Sr1 Sr2 40.57(6) 2_897 2_886
O7 Sr1 Sr2 40.57(6) 1_544 .
O7 Sr1 O7 180.00(10) 2_897 1_544
O7 Sr1 C18 23.27(9) 2_897 2_897
O7 Sr1 C18 156.73(9) 1_544 2_897
O7 Sr1 C18 23.27(9) 1_544 1_544
O7 Sr1 C18 156.73(9) 2_897 1_544
O8 Sr1 Sr2 86.23(7) 2_897 2_886
O8 Sr1 Sr2 86.23(7) 1_544 .
O8 Sr1 Sr2 93.77(7) 2_897 .
O8 Sr1 Sr2 93.77(7) 1_544 2_886
O8 Sr1 O7 45.91(9) 2_897 2_897
O8 Sr1 O7 134.09(9) 1_544 2_897
O8 Sr1 O7 45.91(9) 1_544 1_544
O8 Sr1 O7 134.09(9) 2_897 1_544
O8 Sr1 O8 180.0 2_897 1_544
O8 Sr1 C18 22.85(10) 1_544 1_544
O8 Sr1 C18 157.15(10) 2_897 1_544
O8 Sr1 C18 157.15(10) 1_544 2_897
O8 Sr1 C18 22.85(10) 2_897 2_897
C18 Sr1 Sr2 116.17(7) 2_897 .
C18 Sr1 Sr2 63.83(7) 1_544 .
C18 Sr1 Sr2 116.18(7) 1_544 2_886
C18 Sr1 Sr2 63.82(7) 2_897 2_886
C18 Sr1 C18 180.0 2_897 1_544
O1 Sr2 Sr1 39.25(6) . .
O1 Sr2 O3 75.12(8) . 1_655
O1 Sr2 O4 123.37(8) . 1_655
O1 Sr2 C1 25.66(10) . .
O1 Sr2 C8 99.25(9) . 1_655
O1 Sr2 S1 95.99(13) . .
O2 Sr2 Sr1 89.46(7) . .
O2 Sr2 O1 50.34(9) . .
O2 Sr2 O3 123.24(9) . 1_655
O2 Sr2 O4 162.17(11) . 1_655
O2 Sr2 O6 80.72(13) . 1_545
O2 Sr2 C1 25.00(10) . .
O2 Sr2 C8 145.91(10) . 1_655
O2 Sr2 S1 66.43(13) . .
O3 Sr2 Sr1 40.16(6) 1_655 .
O3 Sr2 C1 98.74(10) 1_655 .
O3 Sr2 C8 24.14(9) 1_655 1_655
O3 Sr2 S1 143.91(10) 1_655 .
O4 Sr2 Sr1 87.28(5) 1_655 .
O4 Sr2 Sr1 153.48(6) 2_776 .
O4 Sr2 O1 138.70(9) 2_776 .
O4 Sr2 O2 97.64(10) 2_776 .
O4 Sr2 O3 48.40(8) 1_655 1_655
O4 Sr2 O3 118.31(9) 2_776 1_655
O4 Sr2 O4 78.16(9) 2_776 1_655
O4 Sr2 O6 75.71(10) 2_776 1_545
O4 Sr2 C1 144.72(10) 1_655 .
O4 Sr2 C1 117.33(10) 2_776 .
O4 Sr2 C8 99.33(9) 2_776 1_655
O4 Sr2 C8 24.34(9) 1_655 1_655
O4 Sr2 S1 91.69(11) 2_776 .
O4 Sr2 S1 130.53(12) 1_655 .
O6 Sr2 Sr1 80.32(8) 1_545 .
O6 Sr2 O1 73.93(11) 1_545 .
O6 Sr2 O3 68.99(10) 1_545 1_655
O6 Sr2 O4 81.45(11) 1_545 1_655
O6 Sr2 C1 73.17(13) 1_545 .
O6 Sr2 C8 75.18(11) 1_545 1_655
O6 Sr2 S1 143.00(12) 1_545 .
O7 Sr2 Sr1 49.58(7) 1_544 .
O7 Sr2 O1 72.75(10) 1_544 .
O7 Sr2 O2 105.46(12) 1_544 .
O7 Sr2 O3 65.55(10) 1_544 1_655
O7 Sr2 O4 85.61(11) 1_544 1_655
O7 Sr2 O4 148.32(10) 1_544 2_776
O7 Sr2 O6 128.76(11) 1_544 1_545
O7 Sr2 C1 91.45(12) 1_544 .
O7 Sr2 C8 73.09(11) 1_544 1_655
O7 Sr2 S1 78.39(11) 1_544 .
O9 Sr2 Sr1 124.85(11) . .
O9 Sr2 O1 114.72(13) . .
O9 Sr2 O2 84.61(13) . .
O9 Sr2 O3 139.37(11) . 1_655
O9 Sr2 O4 111.53(12) . 1_655
O9 Sr2 O4 81.40(13) . 2_776
O9 Sr2 O6 150.76(13) . 1_545
O9 Sr2 O7 79.54(13) . 1_544
O9 Sr2 C1 102.40(14) . .
O9 Sr2 C8 127.05(12) . 1_655
O9 Sr2 S1 19.73(15) . .
C1 Sr2 Sr1 64.90(8) . .
C1 Sr2 C8 122.36(11) . 1_655
C1 Sr2 S1 82.73(14) . .
C8 Sr2 Sr1 63.18(7) 1_655 .
C8 Sr2 S1 141.76(11) 1_655 .
S1 Sr2 Sr1 114.46(9) . .
Sr1 O1 Sr2 98.53(9) . .
C1 O1 Sr1 170.8(3) . .
C1 O1 Sr2 90.6(2) . .
C1 O2 Sr2 94.3(2) . .
Sr1 O3 Sr2 94.86(9) 1_455 1_455
Sr1 O3 H3 99.8 1_455 .
Sr2 O3 H3 99.9 1_455 .
C8 O3 Sr1 158.0(3) . 1_455
C8 O3 Sr2 91.9(2) . 1_455
C8 O3 H3 99.6 . .
Sr2 O4 Sr2 101.84(9) 2_776 1_455
C8 O4 Sr2 96.3(2) . 1_455
C8 O4 Sr2 145.0(3) . 2_776
C17 O6 Sr2 170.4(4) . 1_565
Sr2 O7 Sr1 89.85(9) 1_566 1_566
C18 O7 Sr1 86.7(2) . 1_566
C18 O7 Sr2 175.8(3) . 1_566
C18 O8 Sr1 104.1(2) . 1_566
S1 O9 Sr2 127.7(3) . .
S1A O9 Sr2 148.5(3) . .
O1 C1 Sr2 63.7(2) . .
O1 C1 C2 117.2(4) . .
O2 C1 Sr2 60.7(2) . .
O2 C1 O1 123.2(4) . .
O2 C1 C2 119.6(4) . .
C2 C1 Sr2 167.5(3) . .
C3 C2 C1 120.9(4) . .
C7 C2 C1 119.2(4) . .
C7 C2 C3 119.9(4) . .
C2 C3 H3A 120.0 . .
C4 C3 C2 120.0(4) . .
C4 C3 H3A 120.0 . .
C3 C4 C5 119.7(4) . .
C3 C4 C8 121.4(3) . .
C5 C4 C8 118.9(3) . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.7(4) . .
C6 C5 H5 119.7 . .
C5 C6 C7 118.9(4) . .
C5 C6 C9 121.9(4) . .
C7 C6 C9 119.2(4) . .
C2 C7 C6 120.8(4) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O3 C8 Sr2 64.0(2) . 1_455
O3 C8 O4 123.0(3) . .
O3 C8 C4 117.9(3) . .
O4 C8 Sr2 59.32(19) . 1_455
O4 C8 C4 119.1(3) . .
C4 C8 Sr2 172.7(3) . 1_455
C10 C9 C6 175.0(5) . .
C9 C10 C11 175.7(5) . .
C12 C11 C10 119.0(4) . .
C12 C11 C16 119.2(4) . .
C16 C11 C10 121.8(4) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.1(4) . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.3(4) . .
C12 C13 C17 117.9(4) . .
C14 C13 C17 121.5(4) . .
C13 C14 H14 120.0 . .
C13 C14 C15 120.0(4) . .
C15 C14 H14 120.0 . .
C14 C15 C18 120.9(4) . .
C16 C15 C14 119.6(4) . .
C16 C15 C18 119.4(4) . .
C11 C16 H16 119.6 . .
C15 C16 C11 120.8(4) . .
C15 C16 H16 119.6 . .
O5 C17 C13 113.7(4) . .
O6 C17 O5 123.4(4) . .
O6 C17 C13 122.8(4) . .
O7 C18 Sr1 70.1(2) . 1_566
O7 C18 O8 122.3(4) . .
O7 C18 C15 118.2(4) . .
O8 C18 Sr1 53.0(2) . 1_566
O8 C18 C15 119.6(4) . .
C15 C18 Sr1 168.3(3) . 1_566
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
S1 C19 H19A 109.5 . .
S1 C19 H19B 109.5 . .
S1 C19 H19C 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
S1A C19A H19D 109.5 . .
S1A C19A H19E 109.5 . .
S1A C19A H19F 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
S1 C20 H20A 109.5 . .
S1 C20 H20B 109.5 . .
S1 C20 H20C 109.5 . .
H20D C20A H20E 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
S1A C20A H20D 109.5 . .
S1A C20A H20E 109.5 . .
S1A C20A H20F 109.5 . .
O9 S1 Sr2 32.6(2) . .
O9 S1 C19 87.7(7) . .
O9 S1 C20 108.1(8) . .
C19 S1 Sr2 119.7(7) . .
C20 S1 Sr2 106.4(7) . .
C20 S1 C19 78.4(10) . .
O9 S1A C19A 113.1(6) . .
O9 S1A C20A 104.9(4) . .
C19A S1A C20A 96.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 Sr2 3.8692(4) .
Sr1 Sr2 3.8692(4) 2_886
Sr1 O1 2.476(3) 2_886
Sr1 O1 2.476(3) .
Sr1 O3 2.504(3) 2_786
Sr1 O3 2.504(3) 1_655
Sr1 O7 2.946(3) 2_897
Sr1 O7 2.946(3) 1_544
Sr1 O8 2.577(3) 2_897
Sr1 O8 2.577(3) 1_544
Sr1 C18 3.128(4) 2_897
Sr1 C18 3.128(4) 1_544
Sr2 O1 2.629(3) .
Sr2 O2 2.565(3) .
Sr2 O3 2.745(3) 1_655
Sr2 O4 2.642(3) 1_655
Sr2 O4 2.543(3) 2_776
Sr2 O6 2.603(3) 1_545
Sr2 O7 2.516(3) 1_544
Sr2 O9 2.503(4) .
Sr2 C1 2.932(4) .
Sr2 C8 3.053(4) 1_655
Sr2 S1 3.677(4) .
O1 C1 1.270(5) .
O2 C1 1.242(5) .
O3 Sr1 2.504(3) 1_455
O3 Sr2 2.745(3) 1_455
O3 H3 0.9600 .
O3 C8 1.249(4) .
O4 Sr2 2.543(3) 2_776
O4 Sr2 2.642(3) 1_455
O4 C8 1.266(4) .
O5 C17 1.320(6) .
O6 Sr2 2.603(3) 1_565
O6 C17 1.203(5) .
O7 Sr1 2.946(3) 1_566
O7 Sr2 2.516(3) 1_566
O7 C18 1.238(5) .
O8 Sr1 2.577(3) 1_566
O8 C18 1.252(5) .
O9 S1 1.568(7) .
O9 S1A 1.430(5) .
C1 C2 1.503(6) .
C2 C3 1.393(5) .
C2 C7 1.380(6) .
C3 H3A 0.9300 .
C3 C4 1.389(5) .
C4 C5 1.391(5) .
C4 C8 1.501(5) .
C5 H5 0.9300 .
C5 C6 1.394(6) .
C6 C7 1.395(6) .
C6 C9 1.439(6) .
C7 H7 0.9300 .
C8 Sr2 3.053(4) 1_455
C9 C10 1.187(6) .
C10 C11 1.435(6) .
C11 C12 1.394(6) .
C11 C16 1.395(6) .
C12 H12 0.9300 .
C12 C13 1.386(6) .
C13 C14 1.390(6) .
C13 C17 1.486(6) .
C14 H14 0.9300 .
C14 C15 1.390(6) .
C15 C16 1.384(6) .
C15 C18 1.507(5) .
C16 H16 0.9300 .
C18 Sr1 3.128(4) 1_566
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C19 S1 1.968(15) .
C19A H19D 0.9600 .
C19A H19E 0.9600 .
C19A H19F 0.9600 .
C19A S1A 1.738(12) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20 S1 1.771(15) .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C20A H20F 0.9600 .
C20A S1A 1.796(12) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O6 0.96 2.47 3.031(4) 117.1 1_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Sr1 O3 C8 Sr2 -108.0(7) 1_455 1_455
Sr1 O3 C8 O4 -114.4(6) 1_455 .
Sr1 O3 C8 C4 64.1(8) 1_455 .
Sr1 O7 C18 O8 -9.9(5) 1_566 .
Sr1 O7 C18 C15 170.8(4) 1_566 .
Sr1 O8 C18 O7 11.6(5) 1_566 .
Sr1 O8 C18 C15 -169.1(3) 1_566 .
Sr2 O1 C1 O2 -12.8(5) . .
Sr2 O1 C1 C2 166.1(4) . .
Sr2 O2 C1 O1 13.2(5) . .
Sr2 O2 C1 C2 -165.7(4) . .
Sr2 O3 C8 O4 -6.4(4) 1_455 .
Sr2 O3 C8 C4 172.1(3) 1_455 .
Sr2 O4 C8 Sr2 -121.2(4) 2_776 1_455
Sr2 O4 C8 O3 6.7(4) 1_455 .
Sr2 O4 C8 O3 -114.5(4) 2_776 .
Sr2 O4 C8 C4 -171.8(3) 1_455 .
Sr2 O4 C8 C4 67.0(5) 2_776 .
Sr2 O9 S1 C19 -169.2(8) . .
Sr2 O9 S1 C20 -92.2(9) . .
Sr2 O9 S1A C19A 143.2(8) . .
Sr2 O9 S1A C20A 39.0(9) . .
Sr2 C1 C2 C3 -106.6(12) . .
Sr2 C1 C2 C7 74.4(14) . .
O1 C1 C2 C3 162.3(4) . .
O1 C1 C2 C7 -16.7(6) . .
O2 C1 C2 C3 -18.7(7) . .
O2 C1 C2 C7 162.3(4) . .
C1 C2 C3 C4 -176.3(4) . .
C1 C2 C7 C6 178.6(4) . .
C2 C3 C4 C5 -2.1(6) . .
C2 C3 C4 C8 175.6(4) . .
C3 C2 C7 C6 -0.4(6) . .
C3 C4 C5 C6 -0.7(6) . .
C3 C4 C8 O3 -157.2(4) . .
C3 C4 C8 O4 21.3(6) . .
C4 C5 C6 C7 2.9(6) . .
C4 C5 C6 C9 179.8(4) . .
C5 C4 C8 O3 20.5(5) . .
C5 C4 C8 O4 -161.0(4) . .
C5 C6 C7 C2 -2.3(6) . .
C7 C2 C3 C4 2.7(6) . .
C8 C4 C5 C6 -178.4(4) . .
C9 C6 C7 C2 -179.3(4) . .
C10 C11 C12 C13 176.8(4) . .
C10 C11 C16 C15 -176.1(4) . .
C11 C12 C13 C14 0.8(7) . .
C11 C12 C13 C17 -172.6(4) . .
C12 C11 C16 C15 2.2(7) . .
C12 C13 C14 C15 -0.6(7) . .
C12 C13 C17 O5 -178.7(5) . .
C12 C13 C17 O6 2.8(8) . .
C13 C14 C15 C16 1.2(7) . .
C13 C14 C15 C18 -177.1(4) . .
C14 C13 C17 O5 7.9(7) . .
C14 C13 C17 O6 -170.5(5) . .
C14 C15 C16 C11 -2.1(7) . .
C14 C15 C18 Sr1 -29.1(17) . 1_566
C14 C15 C18 O7 -161.9(4) . .
C14 C15 C18 O8 18.8(7) . .
C16 C11 C12 C13 -1.6(7) . .
C16 C15 C18 Sr1 152.5(13) . 1_566
C16 C15 C18 O7 19.8(7) . .
C16 C15 C18 O8 -159.5(4) . .
C17 C13 C14 C15 172.6(4) . .
C18 C15 C16 C11 176.3(4) . .
