#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:26:45 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564392.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_1564392
loop_
_publ_author_name
'Zhao, Xiao-Yang'
'Wang, Jia'
'Yang, Qi-Shan'
'Fu, Dong-Lei'
'Jiang, Dao-Kuan'
_publ_section_title
;
 A hydrostable samarium(III)-MOF sensor for the sensitive and selective
 detection of tryptophan based on a "dual antenna effect".
;
_journal_issue                   35
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              3994
_journal_page_last               4000
_journal_paper_doi               10.1039/d1ay01050f
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C15 H19 O20 Sm2, 6(H2 O)'
_chemical_formula_sum            'C15 H31 O26 Sm2'
_chemical_formula_weight         928.10
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27qvnh
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                108.536(3)
_cell_angle_beta                 97.069(3)
_cell_angle_gamma                96.610(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1211(11)
_cell_length_b                   11.5033(12)
_cell_length_c                   12.8650(14)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.663
_cell_measurement_theta_min      2.877
_cell_volume                     1390.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29650
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_min         2.877
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.6375.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0126(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0170
_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)+(0.0156P)²+1.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             6451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ay01050f2.cif
_cod_data_source_block           zxy411-5
_cod_depositor_comments          'Adding full bibliography for 1564392.cif.'
_cod_database_code               1564392
_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.
;
_shelx_estimated_absorpt_t_max   0.664
_shelx_estimated_absorpt_t_min   0.318
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Sm2-H20A \\sim Sm2-H20B
 with sigma of 0.02
 Sm1-H14A \\sim Sm1-H14B
 with sigma of 0.02
 Sm1-H15A \\sim Sm1-H15B
 with sigma of 0.02
3.a Riding coordinates:
 O13(H13A,H13B), O00O(H00A,H00B), O21(H21A,H21B)
3.b Free rotating group:
 O25(H25A,H25B), O20(H20A,H20B), O15(H15A,H15B), O14(H14A,H14B), O24(H24A,
 H24B), O22(H22A,H22B), O23(H23A,H23B)
3.c Rotating group:
 O16(H16A,H16B), O17(H17A,H17B), O19(H19A,H19B), O18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C6(H6)
;
_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
Sm1 Sm 0.56783(2) 0.07720(2) 0.38349(2) 0.01148(4) Uani 1 1 d D . . . .
Sm2 Sm 0.95177(2) 0.59699(2) 0.75828(2) 0.01195(4) Uani 1 1 d D . . . .
O6 O 0.33514(17) 0.72942(15) 0.64737(15) 0.0198(4) Uani 1 1 d . . . . .
O7 O 0.21238(17) 0.60894(16) 0.80161(14) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.42571(17) 0.09656(14) 0.52722(13) 0.0159(3) Uani 1 1 d . . . . .
O25 O 0.5782(2) 0.19176(18) 0.07982(17) 0.0305(4) Uani 1 1 d G . . . .
H25A H 0.502659 0.207824 0.056086 0.046 Uiso 1 1 d G U . . .
H25B H 0.625038 0.262560 0.116430 0.046 Uiso 1 1 d G U . . .
O3 O 0.68533(16) 0.21518(15) 0.56347(14) 0.0180(3) Uani 1 1 d . . . . .
O5 O 0.55447(17) 0.76070(15) 0.65359(16) 0.0211(4) Uani 1 1 d . . . . .
O10 O 0.7668(2) 0.36033(18) 0.8610(2) 0.0371(5) Uani 1 1 d . . . . .
O9 O 0.78054(17) 0.55363(16) 0.85979(15) 0.0208(4) Uani 1 1 d . . . . .
O13 O 0.33399(19) -0.03466(18) 0.30605(16) 0.0309(4) Uani 1 1 d . . . . .
H13A H 0.316408 -0.089860 0.335785 0.046 Uiso 1 1 d R U . . .
H13B H 0.280278 -0.063060 0.243595 0.046 Uiso 1 1 d R U . . .
O16 O 1.01019(19) 0.42379(19) 0.81602(18) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.939116 0.382946 0.824411 0.048 Uiso 1 1 d R U . . .
H16B H 1.073637 0.402934 0.852757 0.048 Uiso 1 1 d R U . . .
O20 O 1.0131(2) 0.7235(2) 0.95261(16) 0.0336(5) Uani 1 1 d G . . . .
H20A H 1.090995 0.758650 0.989533 0.050 Uiso 1 1 d DG U . . .
H20B H 0.962634 0.729073 1.001577 0.050 Uiso 1 1 d DG U . . .
O8 O 0.10616(17) 0.50654(17) 0.63114(14) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.80588(16) 0.40484(15) 0.63191(14) 0.0180(3) Uani 1 1 d . . . . .
O12 O 0.67598(19) 0.80622(18) 1.02387(19) 0.0338(5) Uani 1 1 d . . . . .
O17 O 1.0781(2) 0.79394(18) 0.75349(18) 0.0301(4) Uani 1 1 d . . . . .
H17A H 1.107270 0.843540 0.820068 0.045 Uiso 1 1 d R U . . .
H17B H 1.149896 0.779241 0.726046 0.045 Uiso 1 1 d R U . . .
O19 O 0.86727(19) 0.62502(17) 0.58352(15) 0.0257(4) Uani 1 1 d . . . . .
H19A H 0.905590 0.582619 0.531974 0.039 Uiso 1 1 d R U . . .
H19B H 0.891804 0.700258 0.588134 0.039 Uiso 1 1 d R U . . .
O15 O 0.80029(19) 0.05773(19) 0.39578(18) 0.0327(5) Uani 1 1 d G . . . .
H15A H 0.840424 0.011131 0.348737 0.049 Uiso 1 1 d DG U . . .
H15B H 0.862321 0.097583 0.450671 0.049 Uiso 1 1 d DG U . . .
O11 O 0.82388(17) 0.71094(16) 1.09354(15) 0.0224(4) Uani 1 1 d . . . . .
O18 O 0.7976(2) 0.76042(18) 0.79283(17) 0.0294(4) Uani 1 1 d . . . . .
H18A H 0.735697 0.742064 0.736510 0.044 Uiso 1 1 d R U . . .
H18B H 0.841429 0.829645 0.796486 0.044 Uiso 1 1 d R U . . .
C9 C 0.4471(2) 0.6923(2) 0.65353(18) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.4357(2) 0.1784(2) 0.62304(19) 0.0132(4) Uani 1 1 d . . . . .
O00O O 0.7421(2) 0.1574(2) 0.91533(18) 0.0432(6) Uani 1 1 d . . . . .
H00A H 0.726806 0.221854 0.900257 0.065 Uiso 1 1 d R U . . .
H00B H 0.677116 0.140884 0.947067 0.065 Uiso 1 1 d R U . . .
O2 O 0.4233(2) 0.14736(15) 0.70573(15) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.5649(2) 0.5089(2) 0.63394(19) 0.0127(4) Uani 1 1 d . . . . .
H3 H 0.641056 0.556364 0.625544 0.015 Uiso 1 1 calc R U . . .
O14 O 0.5766(3) 0.02379(18) 0.18564(16) 0.0341(5) Uani 1 1 d G . . . .
H14A H 0.579536 0.073774 0.149254 0.051 Uiso 1 1 d DG U . . .
H14B H 0.597370 -0.042146 0.142830 0.051 Uiso 1 1 d DG U . . .
C11 C 0.7299(2) 0.4644(2) 0.8866(2) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.6963(2) 0.3325(2) 0.60549(18) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.5680(2) 0.3850(2) 0.62478(18) 0.0115(4) Uani 1 1 d . . . . .
O24 O 0.8496(3) 0.8630(3) 0.5887(3) 0.0618(8) Uani 1 1 d G . . . .
H24A H 0.895750 0.923448 0.642578 0.093 Uiso 1 1 d G U . . .
H24B H 0.771668 0.883128 0.581073 0.093 Uiso 1 1 d G U . . .
C10 C 0.2120(2) 0.5429(2) 0.7036(2) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.4871(2) 0.6163(2) 1.06859(19) 0.0164(5) Uani 1 1 d . . . . .
H14 H 0.477981 0.694721 1.114559 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4507(2) 0.56302(19) 0.65531(18) 0.0121(4) Uani 1 1 d . . . . .
C12 C 0.6139(2) 0.4843(2) 0.94913(19) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.3383(2) 0.4934(2) 0.67260(19) 0.0126(4) Uani 1 1 d . . . . .
O21 O 1.0134(2) -0.2087(2) 0.4276(2) 0.0549(7) Uani 1 1 d . . . . .
H21A H 0.953956 -0.223383 0.465022 0.082 Uiso 1 1 d R U . . .
H21B H 1.045236 -0.276053 0.405942 0.082 Uiso 1 1 d R U . . .
C13 C 0.6009(2) 0.6018(2) 1.01895(19) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.3405(2) 0.3700(2) 0.66308(19) 0.0147(4) Uani 1 1 d . . . . .
H6 H 0.265835 0.323744 0.674964 0.018 Uiso 1 1 calc R U . . .
O22 O 0.9611(3) -0.0869(3) 0.2775(3) 0.0630(8) Uani 1 1 d G . . . .
H22A H 0.943966 -0.133417 0.209688 0.095 Uiso 1 1 d G U . . .
H22B H 0.955711 -0.137008 0.313808 0.095 Uiso 1 1 d G U . . .
O23 O 1.1155(4) 0.9982(3) 0.9418(3) 0.0928(13) Uani 1 1 d G . . . .
H23A H 1.170746 1.061643 0.945867 0.139 Uiso 1 1 d G U . . .
H23B H 1.115471 1.002837 1.009076 0.139 Uiso 1 1 d G U . . .
C1 C 0.4522(2) 0.31427(19) 0.63612(18) 0.0120(4) Uani 1 1 d . . . . .
C15 C 0.7090(2) 0.7140(2) 1.0472(2) 0.0168(5) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O6 Sm1 O1 153.71(5) 2_666 2_656 ?
O6 Sm1 C9 26.09(6) 2_666 2_666 ?
O6 Sm1 C7 153.60(6) 2_666 2_656 ?
O1 Sm1 O6 118.12(5) . 2_666 ?
O1 Sm1 O1 66.61(6) . 2_656 ?
O1 Sm1 O5 82.56(6) . 2_666 ?
O1 Sm1 O13 67.64(6) . . ?
O1 Sm1 C9 99.91(6) . 2_666 ?
O1 Sm1 C9 164.08(6) 2_656 2_666 ?
O1 Sm1 C7 86.11(6) . 2_656 ?
O1 Sm1 C7 25.98(6) 2_656 2_656 ?
O1 Sm1 O2 107.97(6) . 2_656 ?
O3 Sm1 O6 74.26(6) . 2_666 ?
O3 Sm1 O1 68.21(6) . . ?
O3 Sm1 O1 85.16(5) . 2_656 ?
O3 Sm1 O5 93.39(6) . 2_666 ?
O3 Sm1 O13 135.60(6) . . ?
O3 Sm1 C9 81.74(6) . 2_666 ?
O3 Sm1 C7 108.78(6) . 2_656 ?
O3 Sm1 O2 127.83(6) . 2_656 ?
O3 Sm1 O14 141.50(7) . . ?
O5 Sm1 O6 52.27(5) 2_666 2_666 ?
O5 Sm1 O1 147.38(5) 2_666 2_656 ?
O5 Sm1 C9 26.27(6) 2_666 2_666 ?
O5 Sm1 C7 149.21(6) 2_666 2_656 ?
O5 Sm1 O2 138.68(6) 2_666 2_656 ?
O13 Sm1 O6 124.36(6) . 2_666 ?
O13 Sm1 O1 81.84(6) . 2_656 ?
O13 Sm1 O5 76.55(6) . 2_666 ?
O13 Sm1 C9 101.33(7) . 2_666 ?
O13 Sm1 C7 72.66(7) . 2_656 ?
O13 Sm1 O2 71.56(7) . 2_656 ?
O15 Sm1 O6 79.05(7) . 2_666 ?
O15 Sm1 O1 79.08(7) . 2_656 ?
O15 Sm1 O1 128.45(7) . . ?
O15 Sm1 O3 71.76(6) . . ?
O15 Sm1 O5 131.31(7) . 2_666 ?
O15 Sm1 O13 144.77(7) . . ?
O15 Sm1 C9 105.12(7) . 2_666 ?
O15 Sm1 C7 77.30(7) . 2_656 ?
O15 Sm1 O2 73.42(7) . 2_656 ?
O15 Sm1 O14 83.08(8) . . ?
C9 Sm1 C7 169.31(6) 2_666 2_656 ?
O2 Sm1 O6 133.89(6) 2_656 2_666 ?
O2 Sm1 O1 50.77(5) 2_656 2_656 ?
O2 Sm1 C9 145.09(6) 2_656 2_666 ?
O2 Sm1 C7 25.03(6) 2_656 2_656 ?
O14 Sm1 O6 72.66(6) . 2_666 ?
O14 Sm1 O1 146.95(7) . . ?
O14 Sm1 O1 118.71(6) . 2_656 ?
O14 Sm1 O5 81.61(6) . 2_666 ?
O14 Sm1 O13 80.53(7) . . ?
O14 Sm1 C9 77.20(6) . 2_666 ?
O14 Sm1 C7 92.92(6) . 2_656 ?
O14 Sm1 O2 67.96(6) . 2_656 ?
O7 Sm2 C10 25.53(6) 1_655 1_655 ?
O9 Sm2 O7 129.95(6) . 1_655 ?
O9 Sm2 O16 74.29(6) . . ?
O9 Sm2 O20 69.63(6) . . ?
O9 Sm2 O8 145.32(6) . 1_655 ?
O9 Sm2 O4 74.65(6) . . ?
O9 Sm2 O17 133.01(6) . . ?
O9 Sm2 O19 114.63(6) . . ?
O9 Sm2 O18 68.15(6) . . ?
O9 Sm2 C10 143.55(6) . 1_655 ?
O16 Sm2 O7 68.51(6) . 1_655 ?
O16 Sm2 O8 76.64(6) . 1_655 ?
O16 Sm2 O4 71.82(7) . . ?
O16 Sm2 O17 135.57(7) . . ?
O16 Sm2 O18 141.58(7) . . ?
O16 Sm2 C10 69.88(6) . 1_655 ?
O20 Sm2 O7 75.69(6) . 1_655 ?
O20 Sm2 O16 86.41(8) . . ?
O20 Sm2 O8 126.90(6) . 1_655 ?
O20 Sm2 O4 142.07(6) . . ?
O20 Sm2 O17 76.58(7) . . ?
O20 Sm2 O19 137.46(7) . . ?
O20 Sm2 O18 73.47(7) . . ?
O20 Sm2 C10 101.22(7) . 1_655 ?
O8 Sm2 O7 51.23(5) 1_655 1_655 ?
O8 Sm2 O17 81.48(6) 1_655 . ?
O8 Sm2 O18 141.39(6) 1_655 . ?
O8 Sm2 C10 25.72(6) 1_655 1_655 ?
O4 Sm2 O7 121.08(5) . 1_655 ?
O4 Sm2 O8 78.65(6) . 1_655 ?
O4 Sm2 O17 140.06(6) . . ?
O4 Sm2 O18 104.75(6) . . ?
O4 Sm2 C10 99.86(6) . 1_655 ?
O17 Sm2 O7 67.60(6) . 1_655 ?
O17 Sm2 O18 71.61(7) . . ?
O17 Sm2 C10 73.65(6) . 1_655 ?
O19 Sm2 O7 115.35(6) . 1_655 ?
O19 Sm2 O16 136.12(7) . . ?
O19 Sm2 O8 75.31(6) . 1_655 ?
O19 Sm2 O4 70.06(6) . . ?
O19 Sm2 O17 71.54(7) . . ?
O19 Sm2 O18 70.25(6) . . ?
O19 Sm2 C10 96.10(6) . 1_655 ?
O18 Sm2 O7 133.24(6) . 1_655 ?
O18 Sm2 C10 145.14(6) . 1_655 ?
C9 O6 Sm1 93.17(13) . 2_666 ?
C10 O7 Sm2 90.23(14) . 1_455 ?
Sm1 O1 Sm1 113.39(6) . 2_656 ?
C7 O1 Sm1 90.47(13) . 2_656 ?
C7 O1 Sm1 131.03(14) . . ?
H25A O25 H25B 104.5 . . ?
C8 O3 Sm1 129.28(15) . . ?
C9 O5 Sm1 93.31(13) . 2_666 ?
C11 O9 Sm2 138.44(16) . . ?
Sm1 O13 H13A 109.4 . . ?
Sm1 O13 H13B 139.1 . . ?
H13A O13 H13B 103.0 . . ?
Sm2 O16 H16A 109.5 . . ?
Sm2 O16 H16B 141.7 . . ?
H16A O16 H16B 103.7 . . ?
Sm2 O20 H20A 128.7 . . ?
Sm2 O20 H20B 125.7 . . ?
H20A O20 H20B 104.5 . . ?
C10 O8 Sm2 96.05(14) . 1_455 ?
C8 O4 Sm2 149.70(15) . . ?
Sm2 O17 H17A 109.6 . . ?
Sm2 O17 H17B 109.6 . . ?
H17A O17 H17B 104.2 . . ?
Sm2 O19 H19A 109.5 . . ?
Sm2 O19 H19B 109.6 . . ?
H19A O19 H19B 104.4 . . ?
Sm1 O15 H15A 129.5 . . ?
Sm1 O15 H15B 126.0 . . ?
H15A O15 H15B 104.5 . . ?
Sm2 O18 H18A 109.3 . . ?
Sm2 O18 H18B 109.4 . . ?
H18A O18 H18B 104.6 . . ?
O6 C9 Sm1 60.73(11) . 2_666 ?
O6 C9 O5 120.8(2) . . ?
O6 C9 C4 118.9(2) . . ?
O5 C9 Sm1 60.42(11) . 2_666 ?
O5 C9 C4 120.2(2) . . ?
C4 C9 Sm1 171.85(15) . 2_666 ?
O1 C7 Sm1 63.55(11) . 2_656 ?
O1 C7 C1 120.3(2) . . ?
O2 C7 Sm1 58.08(12) . 2_656 ?
O2 C7 O1 120.7(2) . . ?
O2 C7 C1 118.8(2) . . ?
C1 C7 Sm1 173.42(16) . 2_656 ?
H00A O00O H00B 104.5 . . ?
C7 O2 Sm1 96.88(14) . 2_656 ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
Sm1 O14 H14A 126.3 . . ?
Sm1 O14 H14B 127.5 . . ?
H14A O14 H14B 104.6 . . ?
O10 C11 O9 124.2(2) . . ?
O10 C11 C12 118.7(2) . . ?
O9 C11 C12 117.0(2) . . ?
O3 C8 C2 117.09(19) . . ?
O4 C8 O3 123.8(2) . . ?
O4 C8 C2 119.13(19) . . ?
C3 C2 C8 119.31(19) . . ?
C3 C2 C1 118.5(2) . . ?
C1 C2 C8 122.13(19) . . ?
H24A O24 H24B 104.5 . . ?
O7 C10 Sm2 64.24(12) . 1_455 ?
O7 C10 O8 122.4(2) . . ?
O7 C10 C5 119.2(2) . . ?
O8 C10 Sm2 58.23(11) . 1_455 ?
O8 C10 C5 118.1(2) . . ?
C5 C10 Sm2 170.80(15) . 1_455 ?
C12 C14 H14 119.4 2_667 . ?
C13 C14 H14 119.4 . . ?
C13 C14 C12 121.2(2) . 2_667 ?
C3 C4 C9 119.8(2) . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 C9 120.91(19) . . ?
C14 C12 C11 118.7(2) 2_667 . ?
C14 C12 C13 119.4(2) 2_667 . ?
C13 C12 C11 121.8(2) . . ?
C4 C5 C10 124.71(19) . . ?
C6 C5 C10 115.89(19) . . ?
C6 C5 C4 119.4(2) . . ?
H21A O21 H21B 104.5 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 C15 117.9(2) . . ?
C12 C13 C15 122.7(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 C5 121.2(2) . . ?
C1 C6 H6 119.4 . . ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 104.5 . . ?
C2 C1 C7 125.52(19) . . ?
C6 C1 C7 114.67(19) . . ?
C6 C1 C2 119.8(2) . . ?
O12 C15 C13 117.2(2) . . ?
O11 C15 O12 124.2(2) . . ?
O11 C15 C13 118.5(2) . . ?
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
Sm1 O6 2.4949(16) 2_666 ?
Sm1 O1 2.4504(16) . ?
Sm1 O1 2.6059(16) 2_656 ?
Sm1 O3 2.4178(17) . ?
Sm1 O5 2.4877(16) 2_666 ?
Sm1 O13 2.4806(19) . ?
Sm1 O15 2.3797(19) . ?
Sm1 C9 2.856(2) 2_666 ?
Sm1 C7 2.911(2) 2_656 ?
Sm1 O2 2.4884(17) 2_656 ?
Sm1 O14 2.4368(18) . ?
Sm2 O7 2.6062(17) 1_655 ?
Sm2 O9 2.3939(16) . ?
Sm2 O16 2.4444(18) . ?
Sm2 O20 2.4187(19) . ?
Sm2 O8 2.4741(17) 1_655 ?
Sm2 O4 2.4662(16) . ?
Sm2 O17 2.4925(18) . ?
Sm2 O19 2.4374(18) . ?
Sm2 O18 2.5457(18) . ?
Sm2 C10 2.894(2) 1_655 ?
O6 C9 1.258(3) . ?
O7 C10 1.247(3) . ?
O1 C7 1.275(3) . ?
O25 H25A 0.8503 . ?
O25 H25B 0.8498 . ?
O3 C8 1.270(3) . ?
O5 C9 1.266(3) . ?
O10 C11 1.250(3) . ?
O9 C11 1.258(3) . ?
O13 H13A 0.8522 . ?
O13 H13B 0.8559 . ?
O16 H16A 0.8505 . ?
O16 H16B 0.8522 . ?
O20 H20A 0.8503 . ?
O20 H20B 0.8503 . ?
O8 C10 1.263(3) . ?
O4 C8 1.247(3) . ?
O12 C15 1.259(3) . ?
O17 H17A 0.8571 . ?
O17 H17B 0.8570 . ?
O19 H19A 0.8540 . ?
O19 H19B 0.8536 . ?
O15 H15A 0.8502 . ?
O15 H15B 0.8496 . ?
O11 C15 1.250(3) . ?
O18 H18A 0.8501 . ?
O18 H18B 0.8502 . ?
C9 C4 1.500(3) . ?
C7 O2 1.241(3) . ?
C7 C1 1.505(3) . ?
O00O H00A 0.8500 . ?
O00O H00B 0.8500 . ?
C3 H3 0.9300 . ?
C3 C2 1.397(3) . ?
C3 C4 1.391(3) . ?
O14 H14A 0.8492 . ?
O14 H14B 0.8498 . ?
C11 C12 1.502(3) . ?
C8 C2 1.508(3) . ?
C2 C1 1.399(3) . ?
O24 H24A 0.8496 . ?
O24 H24B 0.8502 . ?
C10 C5 1.505(3) . ?
C14 H14 0.9300 . ?
C14 C12 1.392(3) 2_667 ?
C14 C13 1.386(3) . ?
C4 C5 1.396(3) . ?
C12 C13 1.396(3) . ?
C5 C6 1.389(3) . ?
O21 H21A 0.8494 . ?
O21 H21B 0.8505 . ?
C13 C15 1.508(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.389(3) . ?
O22 H22A 0.8497 . ?
O22 H22B 0.8506 . ?
O23 H23A 0.8499 . ?
O23 H23B 0.8500 . ?
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
_geom_hbond_publ_flag
O25 H25A O12 0.85 1.93 2.754(3) 163.3 2_666 yes
O25 H25B O7 0.85 2.01 2.817(3) 159.2 2_666 yes
O13 H13A O3 0.85 2.22 3.061(3) 167.4 2_656 yes
O13 H13B O00O 0.86 1.96 2.711(3) 146.5 2_656 yes
O16 H16A O10 0.85 1.87 2.672(3) 156.1 . yes
O16 H16B O11 0.85 2.00 2.800(3) 157.2 2_767 yes
O20 H20A O00O 0.85 1.91 2.757(3) 174.5 2_767 yes
O20 H20B O11 0.85 1.98 2.817(3) 168.5 . yes
O17 H17A O23 0.86 1.95 2.736(4) 152.6 . yes
O17 H17B O6 0.86 2.28 3.139(3) 176.9 1_655 yes
O19 H19A O8 0.85 2.00 2.758(2) 147.0 2_666 yes
O19 H19B O24 0.85 1.97 2.744(3) 151.1 . yes
O15 H15A O22 0.85 1.88 2.712(3) 165.3 . yes
O15 H15B O21 0.85 1.88 2.723(3) 170.6 2_756 yes
O18 H18A O5 0.85 2.07 2.861(3) 153.6 . yes
O00O H00A O10 0.85 1.84 2.636(3) 156.2 . yes
O00O H00B O25 0.85 2.04 2.805(3) 148.6 1_556 yes
O14 H14A O25 0.85 1.85 2.694(3) 174.7 . yes
O14 H14B O12 0.85 2.22 3.064(3) 170.6 1_544 yes
O24 H24A O22 0.85 2.11 2.916(4) 157.2 2_766 yes
O24 H24B O1 0.85 2.37 3.150(3) 152.7 2_666 yes
O24 H24B O13 0.85 2.34 2.992(3) 133.3 2_666 yes
O21 H21A O24 0.85 2.07 2.792(4) 142.5 1_545 yes
O21 H21B O4 0.85 2.22 3.036(3) 160.1 2_756 yes
O22 H22A O11 0.85 2.07 2.808(3) 145.6 1_544 yes
O22 H22B O21 0.85 1.96 2.760(4) 156.6 . yes
O23 H23A O12 0.85 1.95 2.785(3) 167.3 2_777 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O6 C9 O5 6.4(2) 2_666 . . . ?
Sm1 O6 C9 C4 -170.69(18) 2_666 . . . ?
Sm1 O1 C7 Sm1 -122.24(16) . . . 2_656 ?
Sm1 O1 C7 O2 -10.8(2) 2_656 . . . ?
Sm1 O1 C7 O2 -133.04(19) . . . . ?
Sm1 O1 C7 C1 51.7(3) . . . . ?
Sm1 O1 C7 C1 173.96(18) 2_656 . . . ?
Sm1 O3 C8 O4 -117.6(2) . . . . ?
Sm1 O3 C8 C2 62.9(3) . . . . ?
Sm1 O5 C9 O6 -6.4(2) 2_666 . . . ?
Sm1 O5 C9 C4 170.63(18) 2_666 . . . ?
Sm2 O7 C10 O8 3.2(2) 1_455 . . . ?
Sm2 O7 C10 C5 -170.37(18) 1_455 . . . ?
Sm2 O9 C11 O10 0.4(4) . . . . ?
Sm2 O9 C11 C12 -176.75(16) . . . . ?
Sm2 O8 C10 O7 -3.4(2) 1_455 . . . ?
Sm2 O8 C10 C5 170.24(17) 1_455 . . . ?
Sm2 O4 C8 O3 -144.3(2) . . . . ?
Sm2 O4 C8 C2 35.1(4) . . . . ?
O6 C9 C4 C3 163.8(2) . . . . ?
O6 C9 C4 C5 -12.9(3) . . . . ?
O7 C10 C5 C4 -77.4(3) . . . . ?
O7 C10 C5 C6 101.5(3) . . . . ?
O1 C7 O2 Sm1 11.4(2) . . . 2_656 ?
O1 C7 C1 C2 -71.1(3) . . . . ?
O1 C7 C1 C6 109.8(2) . . . . ?
O3 C8 C2 C3 -158.4(2) . . . . ?
O3 C8 C2 C1 23.0(3) . . . . ?
O5 C9 C4 C3 -13.3(3) . . . . ?
O5 C9 C4 C5 170.0(2) . . . . ?
O10 C11 C12 C14 -30.7(4) . . . 2_667 ?
O10 C11 C12 C13 153.2(3) . . . . ?
O9 C11 C12 C14 146.6(2) . . . 2_667 ?
O9 C11 C12 C13 -29.5(3) . . . . ?
O8 C10 C5 C4 108.7(3) . . . . ?
O8 C10 C5 C6 -72.4(3) . . . . ?
O4 C8 C2 C3 22.2(3) . . . . ?
O4 C8 C2 C1 -156.5(2) . . . . ?
C9 C4 C5 C10 -7.4(3) . . . . ?
C9 C4 C5 C6 173.8(2) . . . . ?
O2 C7 C1 C2 113.6(3) . . . . ?
O2 C7 C1 C6 -65.6(3) . . . . ?
C3 C2 C1 C7 176.8(2) . . . . ?
C3 C2 C1 C6 -4.1(3) . . . . ?
C3 C4 C5 C10 175.9(2) . . . . ?
C3 C4 C5 C6 -2.9(3) . . . . ?
C11 C12 C13 C14 175.5(2) . . . . ?
C11 C12 C13 C15 -7.1(4) . . . . ?
C8 C2 C1 C7 -4.5(3) . . . . ?
C8 C2 C1 C6 174.6(2) . . . . ?
C2 C3 C4 C9 -174.1(2) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C10 C5 C6 C1 -179.3(2) . . . . ?
C14 C12 C13 C14 -0.6(4) 2_667 . . . ?
C14 C12 C13 C15 176.7(2) 2_667 . . . ?
C14 C13 C15 O12 -60.5(3) . . . . ?
C14 C13 C15 O11 118.3(3) . . . . ?
C4 C3 C2 C8 -177.9(2) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C12 C14 C13 C12 0.6(4) 2_667 . . . ?
C12 C14 C13 C15 -176.9(2) 2_667 . . . ?
C12 C13 C15 O12 122.1(3) . . . . ?
C12 C13 C15 O11 -59.1(3) . . . . ?
C5 C6 C1 C7 -176.9(2) . . . . ?
C5 C6 C1 C2 3.9(3) . . . . ?
C1 C7 O2 Sm1 -173.29(17) . . . 2_656 ?
