#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503229.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_4503229
loop_
_publ_author_name
'Neogi, Subhadip'
'Navarro, Jorge A. R.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and
 Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption
 Studies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1554
_journal_paper_doi               10.1021/cg700822y
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C27 H43 N O18 Sr'
_chemical_formula_sum            'C27 H43 N O18 Sr'
_chemical_formula_weight         757.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.228(5)
_cell_angle_beta                 94.941(4)
_cell_angle_gamma                103.332(5)
_cell_formula_units_Z            2
_cell_length_a                   11.329(5)
_cell_length_b                   12.372(5)
_cell_length_c                   13.340(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1678.8(11)
_computing_cell_refinement       SAINT6.45(Bruker,2003)
_computing_data_collection       SMART5.628(Bruker,2003)
_computing_data_reduction        SAINT6.45(Bruker,2003)
_computing_molecular_graphics    Diamond2.1
_computing_structure_refinement  SHELXL-97(Sheldrick,1997)
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  BrukerSMARTAPEX
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25059
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.8234
_exptl_absorpt_correction_T_min  0.7743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS2.10(Bruker2003)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    assigned
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0453
_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)+(0.0563P)²+0.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                6023
_reflns_number_total             7963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700822y-file002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '100(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1678.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503229
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr -0.44476(2) 0.63287(2) 0.94269(2) 0.03445(9) Uani 1 1 d .
O1 O -0.3716(2) 0.13965(18) 0.41720(15) 0.0477(5) Uani 1 1 d .
O2 O -0.47631(19) 0.41271(17) 0.88958(15) 0.0426(5) Uani 1 1 d .
O3 O -0.4867(2) 0.23226(18) 0.88985(16) 0.0487(5) Uani 1 1 d .
O4 O -0.06371(17) 0.31590(18) 0.40693(16) 0.0468(5) Uani 1 1 d .
O5 O 0.30506(19) 0.5412(2) 0.86223(17) 0.0502(5) Uani 1 1 d .
O6 O 0.42988(18) 0.5837(2) 0.75504(16) 0.0511(5) Uani 1 1 d .
O7 O -0.14043(19) 0.01320(18) 0.37194(18) 0.0510(5) Uani 1 1 d .
O8 O -0.1772(3) 0.0389(3) 0.8487(3) 0.1116(13) Uani 1 1 d .
O9 O -0.2860(3) -0.1468(3) 0.7587(3) 0.0969(10) Uani 1 1 d .
N1 N -0.2335(2) 0.1214(2) 0.25372(17) 0.0376(5) Uani 1 1 d .
C1 C -0.3705(3) 0.1074(3) 0.2357(2) 0.0486(8) Uani 1 1 d .
H1A H -0.3932 0.1303 0.1757 0.058 Uiso 1 1 calc R
H1B H -0.4155 0.0243 0.2176 0.058 Uiso 1 1 calc R
C2 C -0.4029(3) 0.1856(3) 0.3372(2) 0.0485(7) Uani 1 1 d .
H2A H -0.3558 0.2686 0.3581 0.058 Uiso 1 1 calc R
H2B H -0.4901 0.1803 0.3269 0.058 Uiso 1 1 calc R
C3 C -0.3968(2) 0.1875(3) 0.5199(2) 0.0379(6) Uani 1 1 d .
C4 C -0.3878(3) 0.1210(3) 0.5831(2) 0.0392(6) Uani 1 1 d .
H4 H -0.3665 0.0495 0.5551 0.047 Uiso 1 1 calc R
C5 C -0.4104(3) 0.1606(2) 0.6877(2) 0.0380(6) Uani 1 1 d .
H5 H -0.4037 0.1155 0.7299 0.046 Uiso 1 1 calc R
C6 C -0.4428(2) 0.2666(2) 0.7310(2) 0.0347(6) Uani 1 1 d .
C7 C -0.4515(3) 0.3321(3) 0.6665(2) 0.0447(7) Uani 1 1 d .
H7 H -0.4731 0.4034 0.6945 0.054 Uiso 1 1 calc R
C8 C -0.4292(3) 0.2944(3) 0.5612(2) 0.0464(7) Uani 1 1 d .
H8 H -0.4356 0.3395 0.5189 0.056 Uiso 1 1 calc R
C9 C -0.4695(2) 0.3066(2) 0.8443(2) 0.0370(6) Uani 1 1 d .
C10 C -0.1620(3) 0.2230(3) 0.2261(2) 0.0469(7) Uani 1 1 d .
H10A H -0.1522 0.1930 0.1508 0.056 Uiso 1 1 calc R
H10B H -0.2069 0.2828 0.2357 0.056 Uiso 1 1 calc R
C11 C -0.0375(3) 0.2789(3) 0.2988(2) 0.0470(7) Uani 1 1 d .
H11A H 0.0101 0.2212 0.2879 0.056 Uiso 1 1 calc R
H11B H 0.0083 0.3472 0.2848 0.056 Uiso 1 1 calc R
C12 C 0.0346(3) 0.3695(2) 0.4914(2) 0.0402(6) Uani 1 1 d .
C13 C 0.0063(3) 0.3903(3) 0.5945(2) 0.0446(7) Uani 1 1 d .
H13 H -0.0755 0.3697 0.6030 0.054 Uiso 1 1 calc R
C14 C 0.1001(3) 0.4419(3) 0.6846(2) 0.0441(7) Uani 1 1 d .
H14 H 0.0810 0.4534 0.7533 0.053 Uiso 1 1 calc R
C15 C 0.2231(2) 0.4769(2) 0.6736(2) 0.0375(6) Uani 1 1 d .
C16 C 0.2491(3) 0.4565(3) 0.5701(2) 0.0422(7) Uani 1 1 d .
H16 H 0.3305 0.4795 0.5615 0.051 Uiso 1 1 calc R
C17 C 0.1560(3) 0.4023(3) 0.4790(2) 0.0446(7) Uani 1 1 d .
H17 H 0.1752 0.3883 0.4101 0.054 Uiso 1 1 calc R
C18 C 0.3255(3) 0.5376(2) 0.7696(2) 0.0386(6) Uani 1 1 d .
C19 C -0.2018(3) 0.0061(3) 0.1991(3) 0.0537(8) Uani 1 1 d .
H19A H -0.1171 0.0229 0.1878 0.064 Uiso 1 1 calc R
H19B H -0.2553 -0.0393 0.1289 0.064 Uiso 1 1 calc R
C20 C -0.2183(3) -0.0652(3) 0.2711(3) 0.0599(9) Uani 1 1 d .
H20A H -0.3036 -0.0862 0.2799 0.072 Uiso 1 1 calc R
H20B H -0.1934 -0.1380 0.2410 0.072 Uiso 1 1 calc R
C21 C -0.1591(3) -0.0112(3) 0.4629(3) 0.0482(8) Uani 1 1 d .
C22 C -0.1009(3) 0.0806(3) 0.5605(3) 0.0526(8) Uani 1 1 d .
H22 H -0.0500 0.1515 0.5610 0.063 Uiso 1 1 calc R
C23 C -0.1176(3) 0.0677(3) 0.6565(3) 0.0562(9) Uani 1 1 d .
H23 H -0.0783 0.1302 0.7219 0.067 Uiso 1 1 calc R
C24 C -0.1930(3) -0.0382(3) 0.6572(3) 0.0561(9) Uani 1 1 d .
C25 C -0.2467(3) -0.1306(3) 0.5592(3) 0.0613(10) Uani 1 1 d .
H25 H -0.2947 -0.2028 0.5587 0.074 Uiso 1 1 calc R
C26 C -0.2310(3) -0.1188(3) 0.4613(3) 0.0567(9) Uani 1 1 d .
H26 H -0.2680 -0.1821 0.3958 0.068 Uiso 1 1 calc R
C27 C -0.2196(4) -0.0493(4) 0.7615(4) 0.0743(11) Uani 1 1 d .
OW1 O -0.0560(4) 0.8710(5) 0.9161(4) 0.1643(19) Uani 1 1 d .
H1W1 H -0.0269 0.8470 0.9865 0.197 Uiso 1 1 d .
H2W1 H -0.1620 0.8411 0.8934 0.197 Uiso 1 1 d .
OW2 O -0.0098(4) 0.7623(4) 1.0534(4) 0.1344(14) Uani 1 1 d .
OW3 O 0.1389(6) 0.6169(6) 0.9936(5) 0.212(3) Uani 1 1 d .
H1W3 H 0.0835 0.6910 1.0134 0.254 Uiso 1 1 d .
H2W3 H 0.1969 0.6523 0.9455 0.254 Uiso 1 1 d .
OW4 O -0.1300(5) 0.4665(6) 0.8370(5) 0.189(2) Uani 1 1 d .
H1W4 H -0.0322 0.4991 0.8531 0.227 Uiso 1 1 d .
H2W4 H -0.1728 0.4163 0.8932 0.227 Uiso 1 1 d .
OW5 O -0.2668(2) 0.6280(3) 0.8305(2) 0.0746(7) Uani 1 1 d .
H1W5 H -0.2944 0.6213 0.7563 0.090 Uiso 1 1 d .
H2W5 H -0.2398 0.5714 0.8254 0.090 Uiso 1 1 d .
OW6 O -0.3953(3) 0.6149(3) 0.6319(3) 0.0901(9) Uani 1 1 d .
H1W6 H -0.4732 0.5856 0.6489 0.108 Uiso 1 1 d .
H2W6 H -0.3628 0.7041 0.6571 0.108 Uiso 1 1 d .
OW7 O -0.2503 0.6590 1.0759 0.056 Uani 1 1 d .
H1W7 H -0.1689 0.6832 1.0698 0.068 Uiso 1 1 d .
H2W7 H -0.2575 0.5925 1.0964 0.068 Uiso 1 1 d .
OW8 O -0.3859(2) 0.84184(19) 0.93353(19) 0.0613(6) Uani 1 1 d .
H1W8 H -0.3983 0.9145 0.9678 0.074 Uiso 1 1 d .
H2W8 H -0.3436 0.8461 0.8749 0.074 Uiso 1 1 d .
OW9 O -0.3608 1.0960 0.9723 0.079 Uani 1 1 d .
H1W9 H -0.3800 1.1568 0.9523 0.095 Uiso 1 1 d .
H2W9 H -0.3039 1.0666 0.9206 0.095 Uiso 1 1 d .
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'
N N 0.0061 0.0033 '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'
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
O2 Sr1 OW8 159.83(7) . .
O2 Sr1 O6 87.09(7) . 1_455
OW8 Sr1 O6 80.67(7) . 1_455
O2 Sr1 O3 124.61(6) . 2_467
OW8 Sr1 O3 75.46(7) . 2_467
O6 Sr1 O3 117.30(8) 1_455 2_467
O2 Sr1 OW7 86.23(5) . .
OW8 Sr1 OW7 98.03(6) . .
O6 Sr1 OW7 154.67(5) 1_455 .
O3 Sr1 OW7 86.34(6) 2_467 .
O2 Sr1 OW5 86.32(8) . .
OW8 Sr1 OW5 75.99(8) . .
O6 Sr1 OW5 80.84(8) 1_455 .
O3 Sr1 OW5 142.66(8) 2_467 .
OW7 Sr1 OW5 74.37(7) . .
O2 Sr1 O2 75.67(7) . 2_467
OW8 Sr1 O2 124.46(7) . 2_467
O6 Sr1 O2 128.23(7) 1_455 2_467
O3 Sr1 O2 49.71(6) 2_467 2_467
OW7 Sr1 O2 73.30(5) . 2_467
OW5 Sr1 O2 143.76(7) . 2_467
O2 Sr1 O5 77.47(7) . 1_455
OW8 Sr1 O5 105.42(7) . 1_455
O6 Sr1 O5 48.64(6) 1_455 1_455
O3 Sr1 O5 83.84(7) 2_467 1_455
OW7 Sr1 O5 151.31(5) . 1_455
OW5 Sr1 O5 127.00(8) . 1_455
O2 Sr1 O5 79.82(6) 2_467 1_455
O2 Sr1 C9 100.57(7) . 2_467
OW8 Sr1 C9 99.60(8) . 2_467
O6 Sr1 C9 127.78(8) 1_455 2_467
O3 Sr1 C9 24.74(7) 2_467 2_467
OW7 Sr1 C9 77.50(6) . 2_467
OW5 Sr1 C9 150.52(8) . 2_467
O2 Sr1 C9 25.05(7) 2_467 2_467
O5 Sr1 C9 82.44(7) 1_455 2_467
O2 Sr1 C18 79.69(7) . 1_455
OW8 Sr1 C18 94.80(8) . 1_455
O6 Sr1 C18 24.11(7) 1_455 1_455
O3 Sr1 C18 102.72(8) 2_467 1_455
OW7 Sr1 C18 165.85(5) . 1_455
OW5 Sr1 C18 103.17(9) . 1_455
O2 Sr1 C18 104.13(8) 2_467 1_455
O5 Sr1 C18 24.68(7) 1_455 1_455
C9 Sr1 C18 106.26(8) 2_467 1_455
O2 Sr1 Sr1 39.32(5) . 2_467
OW8 Sr1 Sr1 160.79(5) . 2_467
O6 Sr1 Sr1 111.94(5) 1_455 2_467
O3 Sr1 Sr1 85.68(5) 2_467 2_467
OW7 Sr1 Sr1 76.81(2) . 2_467
OW5 Sr1 Sr1 119.23(6) . 2_467
O2 Sr1 Sr1 36.35(4) 2_467 2_467
O5 Sr1 Sr1 75.62(5) 1_455 2_467
C9 Sr1 Sr1 61.30(6) 2_467 2_467
C18 Sr1 Sr1 92.87(6) 1_455 2_467
C3 O1 C2 119.8(2) . .
C9 O2 Sr1 162.66(17) . .
C9 O2 Sr1 91.76(15) . 2_467
Sr1 O2 Sr1 104.33(7) . 2_467
C9 O3 Sr1 95.68(16) . 2_467
C12 O4 C11 117.5(2) . .
C18 O5 Sr1 89.54(16) . 1_655
C18 O6 Sr1 99.02(17) . 1_655
C21 O7 C20 118.4(2) . .
C19 N1 C10 112.7(2) . .
C19 N1 C1 112.9(2) . .
C10 N1 C1 112.1(2) . .
C2 C1 N1 109.2(2) . .
O1 C2 C1 104.6(2) . .
O1 C3 C4 114.8(2) . .
O1 C3 C8 124.9(2) . .
C4 C3 C8 120.3(3) . .
C5 C4 C3 119.9(3) . .
C4 C5 C6 121.1(3) . .
C7 C6 C5 118.2(2) . .
C7 C6 C9 121.6(2) . .
C5 C6 C9 120.2(2) . .
C6 C7 C8 121.8(3) . .
C7 C8 C3 118.7(3) . .
O3 C9 O2 122.5(2) . .
O3 C9 C6 118.4(2) . .
O2 C9 C6 119.1(2) . .
O3 C9 Sr1 59.58(14) . 2_467
O2 C9 Sr1 63.19(14) . 2_467
C6 C9 Sr1 172.77(19) . 2_467
C11 C10 N1 109.6(2) . .
O4 C11 C10 104.6(2) . .
O4 C12 C17 124.1(3) . .
O4 C12 C13 115.8(2) . .
C17 C12 C13 120.1(3) . .
C14 C13 C12 119.8(3) . .
C13 C14 C15 120.8(3) . .
C16 C15 C14 118.4(3) . .
C16 C15 C18 119.7(2) . .
C14 C15 C18 122.0(3) . .
C15 C16 C17 121.3(3) . .
C12 C17 C16 119.6(3) . .
O6 C18 O5 122.1(3) . .
O6 C18 C15 118.1(3) . .
O5 C18 C15 119.8(2) . .
O6 C18 Sr1 56.87(15) . 1_655
O5 C18 Sr1 65.78(15) . 1_655
C15 C18 Sr1 170.6(2) . 1_655
N1 C19 C20 108.3(2) . .
O7 C20 C19 104.3(3) . .
O7 C21 C22 115.5(3) . .
O7 C21 C26 124.3(3) . .
C22 C21 C26 120.2(3) . .
C23 C22 C21 120.4(3) . .
C22 C23 C24 120.6(3) . .
C25 C24 C23 118.4(3) . .
C25 C24 C27 120.8(3) . .
C23 C24 C27 120.8(4) . .
C24 C25 C26 121.7(3) . .
C25 C26 C21 118.7(3) . .
O8 C27 O9 121.8(4) . .
O8 C27 C24 119.5(4) . .
O9 C27 C24 118.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.494(2) .
Sr1 OW8 2.565(2) .
Sr1 O6 2.567(2) 1_455
Sr1 O3 2.588(2) 2_467
Sr1 OW7 2.5914(9) .
Sr1 OW5 2.612(3) .
Sr1 O2 2.666(2) 2_467
Sr1 O5 2.761(2) 1_455
Sr1 C9 2.986(3) 2_467
Sr1 C18 3.028(3) 1_455
Sr1 Sr1 4.0770(13) 2_467
O1 C3 1.376(3) .
O1 C2 1.427(3) .
O2 C9 1.265(3) .
O2 Sr1 2.666(2) 2_467
O3 C9 1.256(3) .
O3 Sr1 2.588(2) 2_467
O4 C12 1.370(3) .
O4 C11 1.435(4) .
O5 C18 1.264(3) .
O5 Sr1 2.761(2) 1_655
O6 C18 1.252(3) .
O6 Sr1 2.567(2) 1_655
O7 C21 1.370(4) .
O7 C20 1.424(4) .
O8 C27 1.248(5) .
O9 C27 1.252(5) .
N1 C19 1.503(4) .
N1 C10 1.507(4) .
N1 C1 1.509(4) .
C1 C2 1.499(4) .
C3 C4 1.379(4) .
C3 C8 1.393(4) .
C4 C5 1.378(4) .
C5 C6 1.387(4) .
C6 C7 1.383(4) .
C6 C9 1.501(4) .
C7 C8 1.384(4) .
C9 Sr1 2.986(3) 2_467
C10 C11 1.503(4) .
C12 C17 1.382(4) .
C12 C13 1.389(4) .
C13 C14 1.385(4) .
C14 C15 1.397(4) .
C15 C16 1.385(4) .
C15 C18 1.492(4) .
C16 C17 1.389(4) .
C18 Sr1 3.028(3) 1_655
C19 C20 1.508(5) .
C21 C22 1.379(5) .
C21 C26 1.384(4) .
C22 C23 1.367(5) .
C23 C24 1.393(4) .
C24 C25 1.377(5) .
C24 C27 1.494(5) .
C25 C26 1.384(5) .
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
OW8 Sr1 O2 C9 19.2(8) . .
O6 Sr1 O2 C9 71.7(6) 1_455 .
O3 Sr1 O2 C9 -166.8(6) 2_467 .
OW7 Sr1 O2 C9 -83.9(6) . .
OW5 Sr1 O2 C9 -9.3(6) . .
O2 Sr1 O2 C9 -157.6(7) 2_467 .
O5 Sr1 O2 C9 119.9(6) 1_455 .
C9 Sr1 O2 C9 -160.4(6) 2_467 .
C18 Sr1 O2 C9 94.8(6) 1_455 .
Sr1 Sr1 O2 C9 -157.6(7) 2_467 .
OW8 Sr1 O2 Sr1 176.80(18) . 2_467
O6 Sr1 O2 Sr1 -130.72(8) 1_455 2_467
O3 Sr1 O2 Sr1 -9.20(11) 2_467 2_467
OW7 Sr1 O2 Sr1 73.72(6) . 2_467
OW5 Sr1 O2 Sr1 148.28(9) . 2_467
O2 Sr1 O2 Sr1 0.0 2_467 2_467
O5 Sr1 O2 Sr1 -82.52(7) 1_455 2_467
C9 Sr1 O2 Sr1 -2.81(9) 2_467 2_467
C18 Sr1 O2 Sr1 -107.61(9) 1_455 2_467
C19 N1 C1 C2 143.0(3) . .
C10 N1 C1 C2 -88.5(3) . .
C3 O1 C2 C1 -176.2(2) . .
N1 C1 C2 O1 -62.5(3) . .
C2 O1 C3 C4 166.7(3) . .
C2 O1 C3 C8 -13.4(4) . .
O1 C3 C4 C5 179.7(2) . .
C8 C3 C4 C5 -0.3(4) . .
C3 C4 C5 C6 0.3(4) . .
C4 C5 C6 C7 -0.2(4) . .
C4 C5 C6 C9 178.7(3) . .
C5 C6 C7 C8 0.1(4) . .
C9 C6 C7 C8 -178.8(3) . .
C6 C7 C8 C3 -0.1(5) . .
O1 C3 C8 C7 -179.8(3) . .
C4 C3 C8 C7 0.2(4) . .
Sr1 O3 C9 O2 6.6(3) 2_467 .
Sr1 O3 C9 C6 -172.0(2) 2_467 .
Sr1 O2 C9 O3 152.0(5) . .
Sr1 O2 C9 O3 -6.3(3) 2_467 .
Sr1 O2 C9 C6 -29.5(8) . .
Sr1 O2 C9 C6 172.2(2) 2_467 .
Sr1 O2 C9 Sr1 158.3(7) . 2_467
C7 C6 C9 O3 164.5(3) . .
C5 C6 C9 O3 -14.4(4) . .
C7 C6 C9 O2 -14.1(4) . .
C5 C6 C9 O2 167.0(3) . .
C7 C6 C9 Sr1 92.3(15) . 2_467
C5 C6 C9 Sr1 -86.6(15) . 2_467
C19 N1 C10 C11 -83.4(3) . .
C1 N1 C10 C11 147.9(2) . .
C12 O4 C11 C10 179.2(2) . .
N1 C10 C11 O4 -57.5(3) . .
C11 O4 C12 C17 7.8(4) . .
C11 O4 C12 C13 -172.2(3) . .
O4 C12 C13 C14 178.7(3) . .
C17 C12 C13 C14 -1.3(4) . .
C12 C13 C14 C15 2.0(4) . .
C13 C14 C15 C16 -1.3(4) . .
C13 C14 C15 C18 177.3(3) . .
C14 C15 C16 C17 -0.2(4) . .
C18 C15 C16 C17 -178.8(3) . .
O4 C12 C17 C16 179.8(3) . .
C13 C12 C17 C16 -0.2(4) . .
C15 C16 C17 C12 0.9(4) . .
Sr1 O6 C18 O5 9.4(3) 1_655 .
Sr1 O6 C18 C15 -170.7(2) 1_655 .
Sr1 O5 C18 O6 -8.6(3) 1_655 .
Sr1 O5 C18 C15 171.5(2) 1_655 .
C16 C15 C18 O6 10.1(4) . .
C14 C15 C18 O6 -168.5(3) . .
C16 C15 C18 O5 -170.0(3) . .
C14 C15 C18 O5 11.5(4) . .
C16 C15 C18 Sr1 -45.7(12) . 1_655
C14 C15 C18 Sr1 135.8(10) . 1_655
C10 N1 C19 C20 149.8(3) . .
C1 N1 C19 C20 -82.0(3) . .
C21 O7 C20 C19 162.5(2) . .
N1 C19 C20 O7 -56.7(3) . .
C20 O7 C21 C22 -166.0(3) . .
C20 O7 C21 C26 13.7(4) . .
O7 C21 C22 C23 177.2(3) . .
C26 C21 C22 C23 -2.6(5) . .
C21 C22 C23 C24 0.3(5) . .
C22 C23 C24 C25 2.1(5) . .
C22 C23 C24 C27 -175.1(3) . .
C23 C24 C25 C26 -2.4(5) . .
C27 C24 C25 C26 174.9(3) . .
C24 C25 C26 C21 0.1(5) . .
O7 C21 C26 C25 -177.4(3) . .
C22 C21 C26 C25 2.3(5) . .
C25 C24 C27 O8 -174.6(4) . .
C23 C24 C27 O8 2.6(6) . .
C25 C24 C27 O9 4.1(6) . .
C23 C24 C27 O9 -178.7(4) . .
