#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:56:52 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717463.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_7717463
loop_
_publ_author_name
'Vasileva, Alena A.'
'Demakov, Pavel A.'
'Guselnikova, Tatiana Y.'
'Ryadun, Alexey A.'
'Fedin, Vladimir P.'
'Dybtsev, Danil N.'
_publ_section_title
;
 Solvatomorphic phase transitions and tunable luminescence emission in
 lanthanide metal-organic frameworks.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              641
_journal_page_last               648
_journal_paper_doi               10.1039/d4dt02613f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C48 H54 N8 O16 Sm2'
_chemical_formula_weight         1299.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.567(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6382(5)
_cell_length_b                   16.9640(5)
_cell_length_c                   12.8442(5)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.92
_cell_volume                     2524.05(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylacetamide (DMA)'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0178P)²+0.7428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3977
_reflns_number_total             4633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02613f2.cif
_cod_data_source_block           va47-5
_cod_depositor_comments
'Adding full bibliography for 7717462--7717465.cif.'
_cod_original_cell_volume        2524.04(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717463
_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_min   0.647
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.58537(2) 0.51739(2) 0.40411(2) 0.01764(5) Uani 1 1 d . . . . .
N1 N 0.7082(2) 0.43105(13) 0.32273(19) 0.0297(5) Uani 1 1 d . . . . .
N2 N 0.58451(19) 0.55800(12) 0.20865(18) 0.0248(5) Uani 1 1 d . . . . .
C1A C 0.6433(2) 0.51558(15) 0.1591(2) 0.0256(6) Uani 1 1 d . . . . .
C1B C 0.7083(2) 0.44843(16) 0.2194(2) 0.0288(6) Uani 1 1 d . . . . .
C10 C 0.7671(3) 0.36848(19) 0.3762(3) 0.0471(9) Uani 1 1 d . . . . .
H10 H 0.767962 0.356017 0.446997 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8286(3) 0.3199(2) 0.3316(3) 0.0633(11) Uani 1 1 d . . . . .
H11 H 0.868562 0.276237 0.372155 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8290(3) 0.3373(2) 0.2287(3) 0.0562(10) Uani 1 1 d . . . . .
H12 H 0.869674 0.305751 0.198272 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7686(3) 0.40242(18) 0.1693(3) 0.0387(8) Uani 1 1 d . . . . .
C14 C 0.7642(3) 0.4245(2) 0.0600(3) 0.0477(9) Uani 1 1 d . . . . .
H14 H 0.804373 0.394439 0.027252 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7040(3) 0.4870(2) 0.0038(3) 0.0458(9) Uani 1 1 d . . . . .
H15 H 0.703466 0.499740 -0.066832 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6405(3) 0.53447(17) 0.0506(2) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.5726(3) 0.59833(18) -0.0060(2) 0.0390(8) Uani 1 1 d . . . . .
H17 H 0.567155 0.611874 -0.078157 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5141(3) 0.64105(17) 0.0435(2) 0.0360(7) Uani 1 1 d . . . . .
H18 H 0.468972 0.683947 0.006336 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5235(2) 0.61876(16) 0.1521(2) 0.0306(7) Uani 1 1 d . . . . .
H19 H 0.484327 0.648602 0.186124 0.037 Uiso 1 1 calc R U . . .
O1N O 0.78400(19) 0.57459(14) 0.4859(2) 0.0553(6) Uani 1 1 d . . . . .
O2N O 0.6517(2) 0.66087(11) 0.40939(18) 0.0438(6) Uani 1 1 d . . . . .
N1N N 0.7568(3) 0.64645(17) 0.4640(2) 0.0488(8) Uani 1 1 d . . . . .
O3N O 0.8292(3) 0.69873(16) 0.4954(3) 0.0908(10) Uani 1 1 d . . . . .
O21 O 0.67200(17) 0.42211(11) 0.54609(16) 0.0346(5) Uani 1 1 d . . . . .
C21 C 0.6600(2) 0.38865(15) 0.6285(2) 0.0276(6) Uani 1 1 d . . . . .
O22 O 0.58654(16) 0.40788(10) 0.66791(15) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.7375(2) 0.31890(15) 0.6801(2) 0.0291(7) Uani 1 1 d . . . . .
H22 H 0.805745 0.324470 0.662431 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6765(3) 0.24320(17) 0.6242(3) 0.0429(8) Uani 1 1 d . . . . .
H23A H 0.610541 0.234430 0.643395 0.051 Uiso 1 1 calc R U . . .
H23B H 0.648464 0.248138 0.542327 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7584(3) 0.17344(17) 0.6638(2) 0.0415(8) Uani 1 1 d . . . . .
H24A H 0.820079 0.180140 0.637852 0.050 Uiso 1 1 calc R U . . .
H24B H 0.716887 0.125622 0.629739 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8107(2) 0.16438(14) 0.7932(2) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.748604 0.149968 0.816920 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8639(3) 0.24194(15) 0.8517(2) 0.0325(7) Uani 1 1 d . . . . .
H26A H 0.886869 0.236435 0.932987 0.039 Uiso 1 1 calc R U . . .
H26B H 0.932643 0.253138 0.838189 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7798(3) 0.31069(15) 0.8086(2) 0.0336(7) Uani 1 1 d . . . . .
H27A H 0.714326 0.302105 0.828557 0.040 Uiso 1 1 calc R U . . .
H27B H 0.817672 0.359057 0.844757 0.040 Uiso 1 1 calc R U . . .
O23 O 0.92560(16) 0.06826(10) 0.92928(14) 0.0275(4) Uani 1 1 d . . . . .
C28 C 0.9011(2) 0.10057(14) 0.8325(2) 0.0232(6) Uani 1 1 d . . . . .
O24 O 0.95611(17) 0.08119(11) 0.77440(16) 0.0338(5) Uani 1 1 d . . . . .
O1G O 0.5570(6) 0.1008(5) 0.4202(5) 0.0887(16) Uani 0.796(6) 1 d D U P A 1
C0G C 0.4421(7) -0.0081(5) 0.3141(7) 0.085(2) Uani 0.796(6) 1 d . U P A 1
H0G1 H 0.435931 -0.020455 0.384428 0.127 Uiso 0.796(6) 1 calc R U P A 1
H0G2 H 0.476383 -0.051781 0.291466 0.127 Uiso 0.796(6) 1 calc R U P A 1
H0G3 H 0.366552 0.001842 0.256563 0.127 Uiso 0.796(6) 1 calc R U P A 1
C1G C 0.5153(5) 0.0631(4) 0.3293(6) 0.0732(15) Uani 0.796(6) 1 d D U P A 1
N1G N 0.5449(4) 0.0886(3) 0.2466(4) 0.0710(13) Uani 0.796(6) 1 d D U P A 1
C2G C 0.5100(7) 0.0554(4) 0.1348(6) 0.084(2) Uani 0.796(6) 1 d D U P A 1
H2G1 H 0.562215 0.013855 0.136321 0.125 Uiso 0.796(6) 1 calc R U P A 1
H2G2 H 0.511142 0.095584 0.082711 0.125 Uiso 0.796(6) 1 calc R U P A 1
H2G3 H 0.433280 0.034452 0.110787 0.125 Uiso 0.796(6) 1 calc R U P A 1
C3G C 0.6149(6) 0.1584(4) 0.2608(6) 0.0848(18) Uani 0.796(6) 1 d D U P A 1
H3G1 H 0.637862 0.177991 0.336775 0.127 Uiso 0.796(6) 1 calc R U P A 1
H3G2 H 0.571079 0.197974 0.207679 0.127 Uiso 0.796(6) 1 calc R U P A 1
H3G3 H 0.682343 0.145462 0.247308 0.127 Uiso 0.796(6) 1 calc R U P A 1
O1G' O 0.441(2) -0.0064(13) 0.2662(16) 0.087(3) Uani 0.204(6) 1 d D U P A 2
C0G' C 0.499(3) 0.0233(17) 0.149(3) 0.078(3) Uani 0.204(6) 1 d . U P A 2
H0G4 H 0.493504 -0.033041 0.142803 0.118 Uiso 0.204(6) 1 calc R U P A 2
H0G5 H 0.566720 0.041127 0.140934 0.118 Uiso 0.204(6) 1 calc R U P A 2
H0G6 H 0.431679 0.046545 0.091300 0.118 Uiso 0.204(6) 1 calc R U P A 2
C1G' C 0.5034(19) 0.0440(12) 0.2479(17) 0.072(3) Uani 0.204(6) 1 d D U P A 2
N1G' N 0.5566(17) 0.0991(11) 0.3242(16) 0.077(3) Uani 0.204(6) 1 d D U P A 2
C2G' C 0.635(2) 0.1608(14) 0.326(2) 0.084(4) Uani 0.204(6) 1 d D U P A 2
H2G4 H 0.681849 0.143715 0.288027 0.126 Uiso 0.204(6) 1 calc R U P A 2
H2G5 H 0.682633 0.173668 0.403797 0.126 Uiso 0.204(6) 1 calc R U P A 2
H2G6 H 0.591322 0.206582 0.288973 0.126 Uiso 0.204(6) 1 calc R U P A 2
C3G' C 0.530(4) 0.100(3) 0.423(3) 0.076(4) Uani 0.204(6) 1 d D U P A 2
H3G4 H 0.592551 0.124309 0.485284 0.114 Uiso 0.204(6) 1 calc R U P A 2
H3G5 H 0.519587 0.047110 0.443523 0.114 Uiso 0.204(6) 1 calc R U P A 2
H3G6 H 0.460573 0.129689 0.407315 0.114 Uiso 0.204(6) 1 calc R U P 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'
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'
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
O21 Sm1 O22 137.92(6) . 3_666 ?
O21 Sm1 O23 74.13(6) . 2_656 ?
O22 Sm1 O23 77.33(6) 3_666 2_656 ?
O21 Sm1 O24 92.01(7) . 4_565 ?
O22 Sm1 O24 80.91(7) 3_666 4_565 ?
O23 Sm1 O24 126.70(6) 2_656 4_565 ?
O21 Sm1 O1N 82.13(8) . . ?
O22 Sm1 O1N 124.67(7) 3_666 . ?
O23 Sm1 O1N 83.70(7) 2_656 . ?
O24 Sm1 O1N 146.27(7) 4_565 . ?
O21 Sm1 O2N 125.80(7) . . ?
O22 Sm1 O2N 74.98(7) 3_666 . ?
O23 Sm1 O2N 76.49(6) 2_656 . ?
O24 Sm1 O2N 141.56(7) 4_565 . ?
O1N Sm1 O2N 50.03(8) . . ?
O21 Sm1 N2 138.71(7) . . ?
O22 Sm1 N2 80.30(6) 3_666 . ?
O23 Sm1 N2 143.04(6) 2_656 . ?
O24 Sm1 N2 77.36(6) 4_565 . ?
O1N Sm1 N2 85.33(8) . . ?
O2N Sm1 N2 69.47(7) . . ?
O21 Sm1 O23 70.43(6) . 4_565 ?
O22 Sm1 O23 73.21(6) 3_666 4_565 ?
O23 Sm1 O23 76.27(6) 2_656 4_565 ?
O24 Sm1 O23 50.88(6) 4_565 4_565 ?
O1N Sm1 O23 149.47(7) . 4_565 ?
O2N Sm1 O23 141.74(7) . 4_565 ?
N2 Sm1 O23 124.22(6) . 4_565 ?
O21 Sm1 N1 76.14(7) . . ?
O22 Sm1 N1 137.61(7) 3_666 . ?
O23 Sm1 N1 145.05(7) 2_656 . ?
O24 Sm1 N1 71.99(7) 4_565 . ?
O1N Sm1 N1 74.36(7) . . ?
O2N Sm1 N1 107.44(7) . . ?
N2 Sm1 N1 62.60(7) . . ?
O23 Sm1 N1 110.31(6) 4_565 . ?
O21 Sm1 C28 80.75(7) . 4_565 ?
O22 Sm1 C28 75.63(7) 3_666 4_565 ?
O23 Sm1 C28 101.95(7) 2_656 4_565 ?
O24 Sm1 C28 24.98(6) 4_565 4_565 ?
O1N Sm1 C28 159.68(7) . 4_565 ?
O2N Sm1 C28 150.16(7) . 4_565 ?
N2 Sm1 C28 100.49(7) . 4_565 ?
O23 Sm1 C28 25.91(6) 4_565 4_565 ?
N1 Sm1 C28 90.92(7) . 4_565 ?
O21 Sm1 N1N 103.98(8) . . ?
O22 Sm1 N1N 99.67(8) 3_666 . ?
O23 Sm1 N1N 78.24(7) 2_656 . ?
O24 Sm1 N1N 153.83(7) 4_565 . ?
O1N Sm1 N1N 25.10(8) . . ?
O2N Sm1 N1N 24.96(7) . . ?
N2 Sm1 N1N 76.98(7) . . ?
O23 Sm1 N1N 154.46(6) 4_565 . ?
N1 Sm1 N1N 91.62(8) . . ?
C28 Sm1 N1N 175.06(8) 4_565 . ?
O21 Sm1 Sm1 67.15(5) . 3_666 ?
O22 Sm1 Sm1 71.04(4) 3_666 3_666 ?
O23 Sm1 Sm1 40.38(4) 2_656 3_666 ?
O24 Sm1 Sm1 86.55(4) 4_565 3_666 ?
O1N Sm1 Sm1 120.55(6) . 3_666 ?
O2N Sm1 Sm1 112.50(5) . 3_666 ?
N2 Sm1 Sm1 149.01(5) . 3_666 ?
O23 Sm1 Sm1 35.89(4) 4_565 3_666 ?
N1 Sm1 Sm1 136.57(5) . 3_666 ?
C28 Sm1 Sm1 61.65(5) 4_565 3_666 ?
N1N Sm1 Sm1 118.60(5) . 3_666 ?
C10 N1 C1B 117.4(2) . . ?
C10 N1 Sm1 122.7(2) . . ?
C1B N1 Sm1 119.81(17) . . ?
C19 N2 C1A 117.7(2) . . ?
C19 N2 Sm1 121.00(18) . . ?
C1A N2 Sm1 121.27(17) . . ?
N2 C1A C16 122.5(3) . . ?
N2 C1A C1B 117.9(2) . . ?
C16 C1A C1B 119.6(2) . . ?
N1 C1B C13 122.4(3) . . ?
N1 C1B C1A 118.3(2) . . ?
C13 C1B C1A 119.2(3) . . ?
N1 C10 C11 123.4(3) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C1B 117.9(3) . . ?
C12 C13 C14 123.0(3) . . ?
C1B C13 C14 119.1(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C1A 117.2(3) . . ?
C17 C16 C15 123.5(3) . . ?
C1A C16 C15 119.3(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N2 C19 C18 123.8(3) . . ?
N2 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N1N O1N Sm1 98.17(18) . . ?
N1N O2N Sm1 95.25(17) . . ?
O3N N1N O2N 122.0(3) . . ?
O3N N1N O1N 121.6(3) . . ?
O2N N1N O1N 116.4(3) . . ?
O3N N1N Sm1 176.2(2) . . ?
O2N N1N Sm1 59.80(14) . . ?
O1N N1N Sm1 56.73(14) . . ?
C21 O21 Sm1 141.62(18) . . ?
O21 C21 O22 124.9(2) . . ?
O21 C21 C22 116.5(2) . . ?
O22 C21 C22 118.5(2) . . ?
C21 O22 Sm1 133.58(17) . 3_666 ?
C21 C22 C23 109.7(2) . . ?
C21 C22 C27 115.6(2) . . ?
C23 C22 C27 109.0(2) . . ?
C21 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C27 C22 H22 107.4 . . ?
C24 C23 C22 110.5(3) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.5(2) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C28 C25 C24 112.1(2) . . ?
C28 C25 C26 109.1(2) . . ?
C24 C25 C26 111.2(2) . . ?
C28 C25 H25 108.1 . . ?
C24 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C26 C25 111.9(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C26 110.8(2) . . ?
C22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 O23 Sm1 163.43(18) . 2_646 ?
C28 O23 Sm1 90.97(15) . 4_666 ?
Sm1 O23 Sm1 103.73(6) 2_646 4_666 ?
O24 C28 O23 119.4(2) . . ?
O24 C28 C25 121.1(2) . . ?
O23 C28 C25 119.4(2) . . ?
O24 C28 Sm1 56.29(12) . 4_666 ?
O23 C28 Sm1 63.13(13) . 4_666 ?
C25 C28 Sm1 176.52(19) . 4_666 ?
C28 O24 Sm1 98.73(15) . 4_666 ?
C1G C0G H0G1 109.5 . . ?
C1G C0G H0G2 109.5 . . ?
H0G1 C0G H0G2 109.5 . . ?
C1G C0G H0G3 109.5 . . ?
H0G1 C0G H0G3 109.5 . . ?
H0G2 C0G H0G3 109.5 . . ?
O1G C1G N1G 115.6(7) . . ?
O1G C1G C0G 123.2(6) . . ?
N1G C1G C0G 121.2(6) . . ?
C1G N1G C2G 126.7(6) . . ?
C1G N1G C3G 121.2(6) . . ?
C2G N1G C3G 112.0(5) . . ?
N1G C2G H2G1 109.5 . . ?
N1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
N1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C1G' C0G' H0G4 109.5 . . ?
C1G' C0G' H0G5 109.5 . . ?
H0G4 C0G' H0G5 109.5 . . ?
C1G' C0G' H0G6 109.5 . . ?
H0G4 C0G' H0G6 109.5 . . ?
H0G5 C0G' H0G6 109.5 . . ?
O1G' C1G' C0G' 102(2) . . ?
O1G' C1G' N1G' 121.2(19) . . ?
C0G' C1G' N1G' 137(2) . . ?
C1G' N1G' C2G' 132.3(17) . . ?
C1G' N1G' C3G' 115.6(17) . . ?
C2G' N1G' C3G' 112.0(14) . . ?
N1G' C2G' H2G4 109.5 . . ?
N1G' C2G' H2G5 109.5 . . ?
H2G4 C2G' H2G5 109.5 . . ?
N1G' C2G' H2G6 109.5 . . ?
H2G4 C2G' H2G6 109.5 . . ?
H2G5 C2G' H2G6 109.5 . . ?
N1G' C3G' H3G4 109.5 . . ?
N1G' C3G' H3G5 109.5 . . ?
H3G4 C3G' H3G5 109.5 . . ?
N1G' C3G' H3G6 109.5 . . ?
H3G4 C3G' H3G6 109.5 . . ?
H3G5 C3G' H3G6 109.5 . . ?
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 O21 2.3537(17) . yes
Sm1 O22 2.3615(18) 3_666 yes
Sm1 O23 2.3623(17) 2_656 yes
Sm1 O24 2.4626(17) 4_565 yes
Sm1 O1N 2.498(2) . yes
Sm1 O2N 2.5664(19) . yes
Sm1 N2 2.599(2) . yes
Sm1 O23 2.6106(18) 4_565 yes
Sm1 N1 2.635(2) . yes
Sm1 C28 2.926(3) 4_565 no
Sm1 N1N 2.957(3) . no
Sm1 Sm1 3.9144(3) 3_666 ?
N1 C10 1.321(4) . ?
N1 C1B 1.359(3) . ?
N2 C19 1.318(3) . ?
N2 C1A 1.361(3) . ?
C1A C16 1.417(4) . ?
C1A C1B 1.437(4) . ?
C1B C13 1.414(4) . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.432(4) . ?
C14 C15 1.336(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.428(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(4) . ?
C17 C18 1.361(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O1N N1N 1.267(3) . ?
O2N N1N 1.253(3) . ?
N1N O3N 1.221(3) . ?
O21 C21 1.263(3) . ?
C21 O22 1.265(3) . ?
C21 C22 1.509(4) . ?
C22 C23 1.522(4) . ?
C22 C27 1.524(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.507(4) . ?
C25 C26 1.531(4) . ?
C25 H25 0.9800 . ?
C26 C27 1.526(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O23 C28 1.279(3) . ?
C28 O24 1.250(3) . ?
O1G C1G 1.248(7) . ?
C0G C1G 1.487(9) . ?
C0G H0G1 0.9600 . ?
C0G H0G2 0.9600 . ?
C0G H0G3 0.9600 . ?
C1G N1G 1.332(6) . ?
N1G C2G 1.437(7) . ?
N1G C3G 1.445(6) . ?
C2G H2G1 0.9600 . ?
C2G H2G2 0.9600 . ?
C2G H2G3 0.9600 . ?
C3G H3G1 0.9600 . ?
C3G H3G2 0.9600 . ?
C3G H3G3 0.9600 . ?
O1G' C1G' 1.244(13) . ?
C0G' C1G' 1.29(3) . ?
C0G' H0G4 0.9600 . ?
C0G' H0G5 0.9600 . ?
C0G' H0G6 0.9600 . ?
C1G' N1G' 1.326(10) . ?
N1G' C2G' 1.430(9) . ?
N1G' C3G' 1.441(10) . ?
C2G' H2G4 0.9600 . ?
C2G' H2G5 0.9600 . ?
C2G' H2G6 0.9600 . ?
C3G' H3G4 0.9600 . ?
C3G' H3G5 0.9600 . ?
C3G' H3G6 0.9600 . ?
