#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:22:01 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175955 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/37/7223751.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_7223751
loop_
_publ_author_name
'Asha, K. S.'
'Makkitaya, Madhuri'
'Sirohi, Anshu'
'Yadav, Lalit'
'Sheet, Goutam'
'Mandal, Sukhendu'
_publ_section_title
;
 A series of s-block (Ca, Sr and Ba) metal--organic frameworks: synthesis
 and structure--property correlation
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1046
_journal_paper_doi               10.1039/C5CE01995H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H43 N O14.5 Sr2.5'
_chemical_formula_weight         1180.96
_chemical_name_common            strontiumMOF
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.311(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2197(11)
_cell_length_b                   31.5978(17)
_cell_length_c                   29.862(2)
_cell_measurement_temperature    298(2)
_cell_volume                     16857.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_laue_measured_fraction_full 0.977
_diffrn_reflns_laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            69170
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_description       platelike
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         16903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9142
_reflns_number_total             16903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01995h2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7223750--7223752.cif.'
_cod_original_cell_volume        16857.7(19)
_cod_original_formula_sum        'C56 H43 N O14.50 Sr2.50'
_cod_database_code               7223751
_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_min   0.737
_shelx_estimated_absorpt_t_max   0.793
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sr1 Sr 0.30382(3) 0.35018(2) 0.57790(2) 0.03280(16) Uani 1 1 d . . .
Sr2 Sr 0.2500 0.2500 0.5000 0.0319(2) Uani 1 2 d S . P
Sr3 Sr 0.35143(3) 0.46056(2) 0.53012(2) 0.04386(19) Uani 1 1 d . . .
O1 O 0.2743(3) 0.39228(12) 0.49875(13) 0.0562(13) Uani 1 1 d . . .
O2 O 0.2912(3) 0.32404(12) 0.48971(13) 0.0516(12) Uani 1 1 d . . .
O3 O 0.1617(3) 0.35192(16) 0.5762(3) 0.096(2) Uani 1 1 d . . .
O4 O 0.1910(3) 0.29001(15) 0.55255(18) 0.0635(13) Uani 1 1 d . . .
O5 O 0.3569(3) 0.2535(2) 0.5643(2) 0.094(2) Uani 1 1 d . . .
O6 O 0.3765(4) 0.2942(2) 0.6244(2) 0.0919(19) Uani 1 1 d . . .
O7 O 0.2721(3) 0.43048(12) 0.58522(16) 0.0492(11) Uani 1 1 d . . .
O8 O 0.2926(4) 0.39570(15) 0.64991(16) 0.0811(18) Uani 1 1 d . . .
O9 O 0.4204(2) 0.38761(13) 0.57019(17) 0.0573(12) Uani 1 1 d . . .
O10 O 0.4857(3) 0.43124(16) 0.5356(2) 0.092(2) Uani 1 1 d . . .
O11 O 0.4065(4) 0.49491(19) 0.60794(15) 0.120(2) Uani 1 1 d G . .
H11A H 0.4244 0.5053 0.6341 0.180 Uiso 1 1 d G U .
H11B H 0.3597 0.4911 0.6054 0.180 Uiso 1 1 d G U .
O12 O 0.4306(3) 0.53006(15) 0.52333(17) 0.099(2) Uani 1 1 d G . .
H12A H 0.4616 0.5203 0.5081 0.148 Uiso 1 1 d G U .
H12B H 0.4330 0.5157 0.5477 0.148 Uiso 1 1 d G U .
O13 O 0.3576(6) 0.4718(3) 0.44757(16) 0.085(4) Uani 0.5 1 d G . P
H13A H 0.3226 0.4536 0.4426 0.128 Uiso 0.5 1 d G U P
H13B H 0.3604 0.4843 0.4227 0.128 Uiso 0.5 1 d G U P
O14 O 0.2314(3) 0.49926(14) 0.50826(17) 0.0693(15) Uani 1 1 d . . .
O15 O 0.1143(4) 0.51745(16) 0.4825(3) 0.110(2) Uani 1 1 d . . .
N1 N 0.1147(4) 0.4324(2) 0.5179(3) 0.092(2) Uani 1 1 d . . .
H1A H 0.1552 0.4187 0.5323 0.110 Uiso 1 1 calc R U .
H1B H 0.1302 0.4562 0.5068 0.110 Uiso 1 1 calc R U .
C1 C 0.2729(4) 0.36056(17) 0.4727(2) 0.0481(17) Uani 1 1 d . . .
C2 C 0.2470(4) 0.36542(19) 0.4239(2) 0.0522(18) Uani 1 1 d . . .
C3 C 0.2426(5) 0.3314(2) 0.3942(2) 0.062(2) Uani 1 1 d . . .
H3 H 0.2569 0.3046 0.4056 0.074 Uiso 1 1 calc R U .
C4 C 0.2169(5) 0.3367(2) 0.3473(2) 0.071(3) Uani 1 1 d . . .
H4 H 0.2149 0.3136 0.3278 0.085 Uiso 1 1 calc R U .
C5 C 0.1945(5) 0.3762(2) 0.3297(2) 0.065(2) Uani 1 1 d . . .
C6 C 0.1971(5) 0.4099(2) 0.3592(2) 0.074(3) Uani 1 1 d . . .
H6 H 0.1819 0.4365 0.3477 0.088 Uiso 1 1 calc R U .
C7 C 0.2223(5) 0.4049(2) 0.4059(2) 0.064(2) Uani 1 1 d . . .
H7 H 0.2226 0.4279 0.4254 0.077 Uiso 1 1 calc R U .
C8 C 0.1692(5) 0.3823(2) 0.2799(2) 0.073(3) Uani 1 1 d . . .
C9 C 0.1222(5) 0.3534(2) 0.2535(2) 0.073(3) Uani 1 1 d . . .
H9 H 0.1082 0.3290 0.2671 0.088 Uiso 1 1 calc R U .
C10 C 0.0952(5) 0.3601(2) 0.2068(2) 0.063(2) Uani 1 1 d . . .
C11 C 0.1211(5) 0.3950(2) 0.1871(2) 0.079(3) Uani 1 1 d . . .
H11 H 0.1066 0.3989 0.1557 0.095 Uiso 1 1 calc R U .
C12 C 0.1682(5) 0.4246(2) 0.2127(2) 0.074(3) Uani 1 1 d . . .
C13 C 0.1919(5) 0.4175(2) 0.2582(2) 0.079(3) Uani 1 1 d . . .
H13 H 0.2243 0.4369 0.2753 0.094 Uiso 1 1 calc R U .
C14 C 0.1932(5) 0.4632(2) 0.1906(2) 0.074(3) Uani 1 1 d . . .
C15 C 0.2028(5) 0.4620(2) 0.1462(2) 0.070(2) Uani 1 1 d . . .
H15 H 0.1925 0.4371 0.1295 0.084 Uiso 1 1 calc R U .
C16 C 0.2074(7) 0.5004(3) 0.2139(3) 0.103(4) Uani 1 1 d . . .
H16 H 0.1979 0.5023 0.2433 0.124 Uiso 1 1 calc R U .
C17 C 0.2361(6) 0.5359(3) 0.1945(3) 0.093(3) Uani 1 1 d . . .
H17 H 0.2492 0.5603 0.2116 0.112 Uiso 1 1 calc R U .
C18 C 0.0446(5) 0.3277(2) 0.1791(2) 0.065(2) Uani 1 1 d . . .
C19 C 0.0361(5) 0.2885(2) 0.1945(2) 0.066(2) Uani 1 1 d . . .
H19 H 0.0648 0.2802 0.2224 0.079 Uiso 1 1 calc R U .
C20 C 0.0009(8) 0.3379(3) 0.1377(3) 0.135(6) Uani 1 1 d . . .
H20 H 0.0052 0.3647 0.1255 0.162 Uiso 1 1 calc R U .
C21 C -0.0499(6) 0.3092(3) 0.1135(3) 0.102(4) Uani 1 1 d . . .
H21 H -0.0798 0.3172 0.0858 0.122 Uiso 1 1 calc R U .
C22 C 0.1444(4) 0.3151(2) 0.5638(3) 0.0544(18) Uani 1 1 d . . .
C23 C 0.0674(4) 0.2992(2) 0.5641(3) 0.0570(18) Uani 1 1 d . . .
C24 C 0.0366(4) 0.2657(2) 0.5363(3) 0.064(2) Uani 1 1 d . . .
H24 H 0.0635 0.2531 0.5164 0.076 Uiso 1 1 calc R U .
C25 C 0.0234(4) 0.3189(2) 0.5910(3) 0.073(2) Uani 1 1 d . . .
H25 H 0.0422 0.3419 0.6091 0.087 Uiso 1 1 calc R U .
C26 C 0.3873(4) 0.2613(3) 0.6034(3) 0.066(2) Uani 1 1 d . . .
C27 C 0.4440(4) 0.2296(2) 0.6297(2) 0.0514(17) Uani 1 1 d . . .
C28 C 0.4856(5) 0.2403(2) 0.6701(2) 0.064(2) Uani 1 1 d . . .
H28 H 0.4808 0.2671 0.6820 0.077 Uiso 1 1 calc R U .
C29 C 0.2724(4) 0.42813(19) 0.6271(2) 0.0485(17) Uani 1 1 d . . .
C30 C 0.2444(5) 0.4664(2) 0.6496(2) 0.062(2) Uani 1 1 d . . .
C31 C 0.2275(5) 0.50281(19) 0.6257(2) 0.059(2) Uani 1 1 d . . .
H31 H 0.2325 0.5042 0.5954 0.070 Uiso 1 1 calc R U .
C32 C 0.4787(4) 0.3970(2) 0.5553(3) 0.0567(18) Uani 1 1 d . . .
C33 C 0.5417(4) 0.36482(19) 0.5613(2) 0.0502(17) Uani 1 1 d . . .
C34 C 0.6053(4) 0.3740(2) 0.5443(3) 0.071(2) Uani 1 1 d . . .
H34 H 0.6100 0.4000 0.5307 0.085 Uiso 1 1 calc R U .
C35 C 0.6616(4) 0.3443(2) 0.5477(3) 0.066(2) Uani 1 1 d . . .
H35 H 0.7043 0.3508 0.5364 0.080 Uiso 1 1 calc R U .
C36 C 0.6562(4) 0.30547(19) 0.5674(3) 0.0573(19) Uani 1 1 d . . .
C37 C 0.5925(4) 0.2969(2) 0.5845(3) 0.067(2) Uani 1 1 d . . .
H37 H 0.5874 0.2709 0.5981 0.080 Uiso 1 1 calc R U .
C38 C 0.5363(4) 0.3269(2) 0.5817(3) 0.067(2) Uani 1 1 d . . .
H38 H 0.4942 0.3209 0.5939 0.080 Uiso 1 1 calc R U .
C39 C 0.7157(4) 0.27275(19) 0.5672(3) 0.059(2) Uani 1 1 d . . .
C40 C 0.7898(4) 0.2847(2) 0.5700(3) 0.068(2) Uani 1 1 d . . .
H40 H 0.8029 0.3129 0.5756 0.081 Uiso 1 1 calc R U .
C41 C 0.8455(4) 0.2557(2) 0.5647(3) 0.060(2) Uani 1 1 d . . .
C42 C 0.8244(4) 0.2132(2) 0.5568(3) 0.064(2) Uani 1 1 d . . .
H42 H 0.8602 0.1934 0.5525 0.077 Uiso 1 1 calc R U .
C43 C 0.7512(4) 0.20023(19) 0.5551(3) 0.062(2) Uani 1 1 d . . .
C44 C 0.6965(4) 0.2302(2) 0.5602(3) 0.067(2) Uani 1 1 d . . .
H44 H 0.6473 0.2216 0.5588 0.081 Uiso 1 1 calc R U .
C45 C 0.9221(4) 0.27009(19) 0.5654(3) 0.0555(18) Uani 1 1 d . . .
C46 C 0.9660(4) 0.2512(2) 0.5387(3) 0.070(2) Uani 1 1 d . . .
H46 H 0.9473 0.2276 0.5214 0.084 Uiso 1 1 calc R U .
C47 C 0.9525(4) 0.3046(2) 0.5911(3) 0.076(2) Uani 1 1 d . . .
H47 H 0.9238 0.3185 0.6090 0.091 Uiso 1 1 calc R U .
C48 C 0.1789(5) 0.5260(2) 0.5006(3) 0.0593(19) Uani 1 1 d . . .
C49 C 0.1975(4) 0.57119(18) 0.5163(3) 0.0525(18) Uani 1 1 d . . .
C50 C 0.2645(4) 0.58115(19) 0.5425(3) 0.0586(19) Uani 1 1 d . . .
H50 H 0.2999 0.5600 0.5514 0.070 Uiso 1 1 calc R U .
C51 C 0.2807(4) 0.6225(2) 0.5563(3) 0.064(2) Uani 1 1 d . . .
H51 H 0.3272 0.6286 0.5743 0.077 Uiso 1 1 calc R U .
C52 C 0.2297(4) 0.65510(19) 0.5442(3) 0.0587(19) Uani 1 1 d . . .
C53 C 0.1608(4) 0.6439(2) 0.5181(3) 0.075(3) Uani 1 1 d . . .
H53 H 0.1244 0.6646 0.5098 0.090 Uiso 1 1 calc R U .
C54 C 0.1451(4) 0.6029(2) 0.5043(3) 0.067(2) Uani 1 1 d . . .
H54 H 0.0985 0.5963 0.4866 0.080 Uiso 1 1 calc R U .
C55 C 0.0776(7) 0.4063(4) 0.4794(4) 0.130(4) Uani 1 1 d . . .
H55A H 0.1112 0.4017 0.4588 0.195 Uiso 1 1 calc R U .
H55B H 0.0336 0.4206 0.4635 0.195 Uiso 1 1 calc R U .
H55C H 0.0637 0.3796 0.4905 0.195 Uiso 1 1 calc R U .
C56 C 0.0721(6) 0.4431(4) 0.5496(4) 0.114(4) Uani 1 1 d . . .
H56A H 0.0224 0.4504 0.5342 0.172 Uiso 1 1 calc R U .
H56B H 0.0944 0.4668 0.5673 0.172 Uiso 1 1 calc R U .
H56C H 0.0698 0.4194 0.5695 0.172 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -0.3520 1.8610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0530 0.0340 '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 0.0330 0.0190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0190 0.0100 '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
O6 Sr1 O9 91.12(18) . .
O6 Sr1 O3 116.8(2) . .
O9 Sr1 O3 149.55(16) . .
O6 Sr1 O7 138.6(2) . .
O9 Sr1 O7 75.70(14) . .
O3 Sr1 O7 75.18(15) . .
O6 Sr1 O8 92.9(2) . .
O9 Sr1 O8 91.17(19) . .
O3 Sr1 O8 76.4(2) . .
O7 Sr1 O8 49.31(14) . .
O6 Sr1 O1 147.9(2) . .
O9 Sr1 O1 73.04(16) . .
O3 Sr1 O1 86.9(2) . .
O7 Sr1 O1 65.33(13) . .
O8 Sr1 O1 114.62(14) . .
O6 Sr1 O2 105.1(2) . .
O9 Sr1 O2 88.08(15) . .
O3 Sr1 O2 95.38(19) . .
O7 Sr1 O2 113.31(13) . .
O8 Sr1 O2 161.94(14) . .
O1 Sr1 O2 48.13(12) . .
O6 Sr1 O4 87.10(19) . .
O9 Sr1 O4 153.79(15) . .
O3 Sr1 O4 47.71(14) . .
O7 Sr1 O4 121.27(14) . .
O8 Sr1 O4 115.03(18) . .
O1 Sr1 O4 95.12(15) . .
O2 Sr1 O4 67.28(14) . .
O6 Sr1 C29 116.7(2) . .
O9 Sr1 C29 84.39(18) . .
O3 Sr1 C29 72.71(18) . .
O7 Sr1 C29 24.75(15) . .
O8 Sr1 C29 24.67(15) . .
O1 Sr1 C29 89.96(16) . .
O2 Sr1 C29 137.58(16) . .
O4 Sr1 C29 119.60(17) . .
O6 Sr1 C22 102.0(2) . .
O9 Sr1 C22 165.19(18) . .
O3 Sr1 C22 23.54(15) . .
O7 Sr1 C22 98.23(16) . .
O8 Sr1 C22 95.0(2) . .
O1 Sr1 C22 92.15(18) . .
O2 Sr1 C22 81.92(17) . .
O4 Sr1 C22 24.23(14) . .
C29 Sr1 C22 95.63(19) . .
O6 Sr1 C1 128.1(2) . .
O9 Sr1 C1 81.04(17) . .
O3 Sr1 C1 89.8(2) . .
O7 Sr1 C1 89.02(15) . .
O8 Sr1 C1 138.05(15) . .
O1 Sr1 C1 23.91(13) . .
O2 Sr1 C1 24.29(13) . .
O4 Sr1 C1 79.60(15) . .
C29 Sr1 C1 113.43(17) . .
C22 Sr1 C1 85.41(19) . .
O6 Sr1 C26 20.5(2) . .
O9 Sr1 C26 93.70(16) . .
O3 Sr1 C26 116.73(18) . .
O7 Sr1 C26 158.1(2) . .
O8 Sr1 C26 113.2(2) . .
O1 Sr1 C26 130.4(2) . .
O2 Sr1 C26 84.9(2) . .
O4 Sr1 C26 76.02(18) . .
C29 Sr1 C26 137.2(2) . .
C22 Sr1 C26 96.24(18) . .
C1 Sr1 C26 108.5(2) . .
O4 Sr2 O4 180.00(18) 7_556 .
O4 Sr2 O5 98.3(2) 7_556 .
O4 Sr2 O5 81.7(2) . .
O4 Sr2 O5 81.7(2) 7_556 7_556
O4 Sr2 O5 98.3(2) . 7_556
O5 Sr2 O5 180.0 . 7_556
O4 Sr2 O2 76.86(15) 7_556 7_556
O4 Sr2 O2 103.14(15) . 7_556
O5 Sr2 O2 99.04(17) . 7_556
O5 Sr2 O2 80.96(17) 7_556 7_556
O4 Sr2 O2 103.14(15) 7_556 .
O4 Sr2 O2 76.87(15) . .
O5 Sr2 O2 80.96(17) . .
O5 Sr2 O2 99.04(17) 7_556 .
O2 Sr2 O2 180.0 7_556 .
O4 Sr2 Sr1 44.66(11) 7_556 7_556
O4 Sr2 Sr1 135.34(11) . 7_556
O5 Sr2 Sr1 124.44(16) . 7_556
O5 Sr2 Sr1 55.56(16) 7_556 7_556
O2 Sr2 Sr1 43.33(9) 7_556 7_556
O2 Sr2 Sr1 136.68(9) . 7_556
O4 Sr2 Sr1 135.34(11) 7_556 .
O4 Sr2 Sr1 44.66(11) . .
O5 Sr2 Sr1 55.56(16) . .
O5 Sr2 Sr1 124.44(16) 7_556 .
O2 Sr2 Sr1 136.68(9) 7_556 .
O2 Sr2 Sr1 43.32(9) . .
Sr1 Sr2 Sr1 180.0 7_556 .
O14 Sr3 O13 83.0(3) . .
O14 Sr3 O7 76.93(16) . .
O13 Sr3 O7 144.8(2) . .
O14 Sr3 O11 101.3(2) . .
O13 Sr3 O11 137.56(17) . .
O7 Sr3 O11 75.40(16) . .
O14 Sr3 O10 165.11(18) . .
O13 Sr3 O10 83.7(3) . .
O7 Sr3 O10 117.95(16) . .
O11 Sr3 O10 84.1(2) . .
O14 Sr3 O1 85.93(16) . .
O13 Sr3 O1 83.76(18) . .
O7 Sr3 O1 66.38(13) . .
O11 Sr3 O1 138.37(15) . .
O10 Sr3 O1 99.25(17) . .
O14 Sr3 O12 92.06(19) . .
O13 Sr3 O12 71.26(12) . .
O7 Sr3 O12 137.29(15) . .
O11 Sr3 O12 66.44(10) . .
O10 Sr3 O12 77.32(19) . .
O1 Sr3 O12 154.99(14) . .
O14 Sr3 O9 145.41(16) . .
O13 Sr3 O9 115.8(3) . .
O7 Sr3 O9 71.47(13) . .
O11 Sr3 O9 84.15(18) . .
O10 Sr3 O9 48.31(14) . .
O1 Sr3 O9 68.91(14) . .
O12 Sr3 O9 120.78(17) . .
O14 Sr3 C32 168.32(18) . .
O13 Sr3 C32 99.0(3) . .
O7 Sr3 C32 95.43(17) . .
O11 Sr3 C32 85.0(2) . .
O10 Sr3 C32 23.87(17) . .
O1 Sr3 C32 82.88(17) . .
O12 Sr3 C32 99.5(2) . .
O9 Sr3 C32 24.52(15) . .
O14 Sr3 Sr1 106.71(13) . .
O13 Sr3 Sr1 122.49(18) . .
O7 Sr3 Sr1 41.32(8) . .
O11 Sr3 Sr1 96.94(12) . .
O10 Sr3 Sr1 86.13(11) . .
O1 Sr3 Sr1 42.65(9) . .
O12 Sr3 Sr1 157.41(13) . .
O9 Sr3 Sr1 38.87(9) . .
C32 Sr3 Sr1 62.44(14) . .
C1 O1 Sr3 144.0(5) . .
C1 O1 Sr1 97.2(4) . .
Sr3 O1 Sr1 95.27(13) . .
C1 O2 Sr2 146.5(4) . .
C1 O2 Sr1 94.4(3) . .
Sr2 O2 Sr1 97.79(13) . .
C22 O3 Sr1 100.4(4) . .
C22 O4 Sr2 155.8(5) . .
C22 O4 Sr1 89.9(4) . .
Sr2 O4 Sr1 97.73(15) . .
C26 O5 Sr2 154.4(6) . .
C26 O5 Sr1 77.2(5) . .
Sr2 O5 Sr1 85.97(17) . .
C26 O6 Sr1 115.7(5) . .
C29 O7 Sr3 140.1(4) . .
C29 O7 Sr1 93.9(3) . .
Sr3 O7 Sr1 98.24(14) . .
C29 O8 Sr1 93.7(4) . .
C32 O9 Sr1 159.7(4) . .
C32 O9 Sr3 89.6(4) . .
Sr1 O9 Sr3 96.44(14) . .
C32 O10 Sr3 99.0(4) . .
C48 O14 Sr3 167.2(5) . .
C56 N1 C55 116.1(9) . .
O1 C1 O2 119.9(6) . .
O1 C1 C2 119.8(5) . .
O2 C1 C2 120.2(5) . .
O1 C1 Sr1 58.9(3) . .
O2 C1 Sr1 61.3(3) . .
C2 C1 Sr1 171.6(5) . .
C3 C2 C7 118.2(6) . .
C3 C2 C1 121.9(6) . .
C7 C2 C1 119.9(6) . .
C2 C3 C4 121.0(7) . .
C5 C4 C3 120.4(6) . .
C6 C5 C4 118.9(6) . .
C6 C5 C8 120.5(7) . .
C4 C5 C8 120.7(6) . .
C5 C6 C7 121.1(7) . .
C6 C7 C2 120.5(6) . .
C9 C8 C13 118.0(6) . .
C9 C8 C5 121.4(6) . .
C13 C8 C5 120.6(6) . .
C8 C9 C10 121.5(6) . .
C11 C10 C9 117.7(6) . .
C11 C10 C18 122.2(6) . .
C9 C10 C18 119.9(6) . .
C10 C11 C12 121.9(6) . .
C13 C12 C11 118.6(6) . .
C13 C12 C14 120.6(6) . .
C11 C12 C14 120.8(6) . .
C12 C13 C8 122.1(6) . .
C16 C14 C15 118.0(6) . .
C16 C14 C12 121.3(7) . .
C15 C14 C12 120.7(6) . .
C14 C15 C31 121.2(7) . 6_565
C14 C16 C17 121.7(7) . .
C30 C17 C16 118.5(7) 6_565 .
C19 C18 C20 116.2(6) . .
C19 C18 C10 122.5(6) . .
C20 C18 C10 121.1(6) . .
C18 C19 C28 122.1(7) . 8_455
C18 C20 C21 121.5(8) . .
C27 C21 C20 120.4(7) 8_455 .
O3 C22 O4 121.8(6) . .
O3 C22 C23 119.8(6) . .
O4 C22 C23 118.4(6) . .
O3 C22 Sr1 56.1(4) . .
O4 C22 Sr1 65.9(4) . .
C23 C22 Sr1 171.8(5) . .
C25 C23 C24 118.3(6) . .
C25 C23 C22 120.2(6) . .
C24 C23 C22 121.5(6) . .
C46 C24 C23 119.5(7) 1_455 .
C47 C25 C23 120.3(7) 1_455 .
O5 C26 O6 124.4(8) . .
O5 C26 C27 119.4(9) . .
O6 C26 C27 116.2(8) . .
O5 C26 Sr1 81.1(5) . .
O6 C26 Sr1 43.8(4) . .
C27 C26 Sr1 158.3(6) . .
C21 C27 C28 119.1(6) 8_556 .
C21 C27 C26 120.6(7) 8_556 .
C28 C27 C26 120.2(7) . .
C27 C28 C19 120.6(7) . 8_556
O8 C29 O7 122.6(5) . .
O8 C29 C30 120.0(6) . .
O7 C29 C30 117.3(5) . .
O8 C29 Sr1 61.7(3) . .
O7 C29 Sr1 61.4(3) . .
C30 C29 Sr1 171.6(5) . .
C31 C30 C17 119.8(6) . 6_566
C31 C30 C29 120.3(6) . .
C17 C30 C29 119.9(6) 6_566 .
C30 C31 C15 120.7(6) . 6_566
O10 C32 O9 122.7(6) . .
O10 C32 C33 119.4(7) . .
O9 C32 C33 117.9(6) . .
O10 C32 Sr3 57.1(4) . .
O9 C32 Sr3 65.9(3) . .
C33 C32 Sr3 172.6(5) . .
C38 C33 C34 119.2(6) . .
C38 C33 C32 121.7(6) . .
C34 C33 C32 119.0(6) . .
C35 C34 C33 119.8(6) . .
C36 C35 C34 121.5(7) . .
C35 C36 C37 118.0(6) . .
C35 C36 C39 120.2(6) . .
C37 C36 C39 121.8(6) . .
C36 C37 C38 120.6(6) . .
C33 C38 C37 120.9(7) . .
C40 C39 C44 118.8(6) . .
C40 C39 C36 120.5(6) . .
C44 C39 C36 120.4(6) . .
C39 C40 C41 122.2(6) . .
C40 C41 C42 117.8(6) . .
C40 C41 C45 120.4(6) . .
C42 C41 C45 121.8(6) . .
C43 C42 C41 121.1(6) . .
C42 C43 C44 119.7(6) . .
C42 C43 C52 119.8(6) . 3_545
C44 C43 C52 120.3(6) . 3_545
C39 C44 C43 120.3(6) . .
C46 C45 C47 116.8(6) . .
C46 C45 C41 121.2(6) . .
C47 C45 C41 121.9(6) . .
C45 C46 C24 122.6(7) . 1_655
C25 C47 C45 122.3(7) 1_655 .
O15 C48 O14 124.0(7) . .
O15 C48 C49 118.7(6) . .
O14 C48 C49 117.3(7) . .
C50 C49 C54 118.8(6) . .
C50 C49 C48 121.2(6) . .
C54 C49 C48 120.0(7) . .
C49 C50 C51 120.5(6) . .
C50 C51 C52 122.0(7) . .
C53 C52 C51 116.3(6) . .
C53 C52 C43 122.3(6) . 3_455
C51 C52 C43 121.1(6) . 3_455
C54 C53 C52 121.4(6) . .
C53 C54 C49 120.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O6 2.469(5) .
Sr1 O9 2.481(4) .
Sr1 O3 2.581(5) .
Sr1 O7 2.621(4) .
Sr1 O8 2.628(5) .
Sr1 O1 2.673(4) .
Sr1 O2 2.726(4) .
Sr1 O4 2.793(4) .
Sr1 C29 2.980(6) .
Sr1 C22 3.059(7) .
Sr1 C1 3.099(7) .
Sr1 C26 3.213(9) .
Sr2 O4 2.424(4) 7_556
Sr2 O4 2.424(4) .
Sr2 O5 2.455(6) .
Sr2 O5 2.455(6) 7_556
Sr2 O2 2.494(4) 7_556
Sr2 O2 2.494(4) .
Sr2 Sr1 3.9366(5) 7_556
Sr3 O14 2.478(5) .
Sr3 O13 2.515(5) .
Sr3 O7 2.575(5) .
Sr3 O11 2.583(5) .
Sr3 O10 2.591(5) .
Sr3 O1 2.644(4) .
Sr3 O12 2.657(4) .
Sr3 O9 2.781(4) .
Sr3 C32 3.047(7) .
O1 C1 1.266(7) .
O2 C1 1.278(7) .
O3 C22 1.242(7) .
O4 C22 1.255(8) .
O5 C26 1.217(10) .
O6 C26 1.248(10) .
O7 C29 1.250(7) .
O8 C29 1.246(7) .
O9 C32 1.265(8) .
O10 C32 1.248(8) .
O14 C48 1.264(8) .
O15 C48 1.227(9) .
N1 C56 1.378(12) .
N1 C55 1.469(12) .
C1 C2 1.448(9) .
C2 C3 1.387(9) .
C2 C7 1.396(9) .
C3 C4 1.396(9) .
C4 C5 1.385(10) .
C5 C6 1.379(10) .
C5 C8 1.480(9) .
C6 C7 1.390(9) .
C8 C9 1.387(9) .
C8 C13 1.392(9) .
C9 C10 1.401(9) .
C10 C11 1.376(9) .
C10 C18 1.511(9) .
C11 C12 1.394(9) .
C12 C13 1.362(9) .
C12 C14 1.498(9) .
C14 C16 1.364(10) .
C14 C15 1.372(10) .
C15 C31 1.386(8) 6_565
C16 C17 1.410(10) .
C17 C30 1.382(10) 6_565
C18 C19 1.340(9) .
C18 C20 1.372(11) .
C19 C28 1.392(9) 8_455
C20 C21 1.393(11) .
C21 C27 1.332(10) 8_455
C22 C23 1.492(9) .
C23 C25 1.389(10) .
C23 C24 1.394(9) .
C24 C46 1.381(10) 1_455
C25 C47 1.369(10) 1_455
C26 C27 1.538(10) .
C27 C21 1.332(10) 8_556
C27 C28 1.335(9) .
C28 C19 1.392(9) 8_556
C29 C30 1.519(8) .
C30 C31 1.357(9) .
C30 C17 1.382(10) 6_566
C31 C15 1.386(8) 6_566
C32 C33 1.518(9) .
C33 C38 1.357(9) .
C33 C34 1.383(9) .
C34 C35 1.379(9) .
C35 C36 1.374(9) .
C36 C37 1.383(9) .
C36 C39 1.498(8) .
C37 C38 1.385(9) .
C39 C40 1.390(9) .
C39 C44 1.396(9) .
C40 C41 1.398(9) .
C41 C42 1.404(9) .
C41 C45 1.465(9) .
C42 C43 1.387(9) .
C43 C44 1.403(9) .
C43 C52 1.498(9) 3_545
C45 C46 1.372(10) .
C45 C47 1.385(10) .
C46 C24 1.381(10) 1_655
C47 C25 1.369(10) 1_655
C48 C49 1.519(9) .
C49 C50 1.352(10) .
C49 C54 1.382(9) .
C50 C51 1.384(9) .
C51 C52 1.388(9) .
C52 C53 1.387(10) .
C52 C43 1.498(9) 3_455
C53 C54 1.374(9) .
