#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:56:52 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717464.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_7717464
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            'C50 H58 N8 O16 Sm2'
_chemical_formula_weight         1327.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 111.620(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9332(4)
_cell_length_b                   13.7559(3)
_cell_length_c                   16.2253(5)
_cell_measurement_reflns_used    13892
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.90
_cell_volume                     2683.53(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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      291(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0649
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       stick
_exptl_crystal_F_000             1332
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-diethylformamide (DEF)'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_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)+(0.0431P)²+0.5603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4473
_reflns_number_total             4918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02613f2.cif
_cod_data_source_block           va115-2
_cod_depositor_comments
'Adding full bibliography for 7717462--7717465.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717464
_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   0.425
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C9 C 0.1663(7) 0.5691(8) 0.0461(7) 0.169(4) Uani 1 1 d . . . . .
H9A H 0.183489 0.534829 0.101076 0.253 Uiso 1 1 calc R U . . .
H9B H 0.102549 0.540022 0.001684 0.253 Uiso 1 1 calc R U . . .
H9C H 0.150485 0.635904 0.054046 0.253 Uiso 1 1 calc R U . . .
Sm01 Sm 0.84218(2) 0.47382(2) 0.42412(2) 0.01907(8) Uani 1 1 d . . . . .
O002 O 1.02034(18) 0.07334(15) 0.92963(15) 0.0305(5) Uani 1 1 d . . . . .
O003 O 1.08657(17) 0.38720(15) 0.62029(15) 0.0337(5) Uani 1 1 d . . . . .
O004 O 1.20199(18) 0.08418(16) 0.97831(16) 0.0364(5) Uani 1 1 d . . . . .
O5 O 0.7663(2) 0.32414(18) 0.32992(19) 0.0524(7) Uani 1 1 d . . . . .
O005 O 0.90455(18) 0.36658(16) 0.54509(15) 0.0373(5) Uani 1 1 d . . . . .
O6 O 0.7355(3) 0.3100(3) 0.1903(2) 0.0760(10) Uani 1 1 d . . . . .
O7 O 0.8013(2) 0.4438(2) 0.26034(17) 0.0473(6) Uani 1 1 d . . . . .
N006 N 0.6575(2) 0.41105(17) 0.43925(18) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.9939(3) 0.3499(2) 0.6095(2) 0.0305(7) Uani 1 1 d . . . . .
C009 C 1.1085(3) 0.1081(2) 0.9237(2) 0.0267(6) Uani 1 1 d . . . . .
N00C N 0.6591(2) 0.56234(18) 0.33141(17) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.7660(2) 0.3582(2) 0.2577(2) 0.0442(7) Uani 1 1 d . . . . .
C00F C 1.0624(3) 0.1229(2) 0.7604(2) 0.0341(7) Uani 1 1 d . . . . .
H00A H 1.111020 0.068156 0.763685 0.041 Uiso 1 1 calc R U . . .
H00B H 0.987925 0.098126 0.747582 0.041 Uiso 1 1 calc R U . . .
C00G C 0.5615(3) 0.4595(2) 0.3978(2) 0.0276(7) Uani 1 1 d . . . . .
C00I C 0.5622(3) 0.5411(2) 0.3422(2) 0.0292(7) Uani 1 1 d . . . . .
C00J C 0.6581(3) 0.6351(2) 0.2775(2) 0.0411(8) Uani 1 1 d . . . . .
H00J H 0.723237 0.648709 0.267975 0.049 Uiso 1 1 calc R U . . .
C00K C 1.0622(3) 0.1912(2) 0.6861(2) 0.0366(8) Uani 1 1 d . . . . .
H00C H 1.034776 0.156641 0.630066 0.044 Uiso 1 1 calc R U . . .
H00D H 1.137673 0.212106 0.696773 0.044 Uiso 1 1 calc R U . . .
C00L C 1.0261(3) 0.3325(2) 0.7702(2) 0.0387(8) Uani 1 1 d . . . . .
H00E H 1.099443 0.359953 0.782971 0.046 Uiso 1 1 calc R U . . .
H00F H 0.975393 0.385655 0.766609 0.046 Uiso 1 1 calc R U . . .
C00M C 1.0299(3) 0.2655(2) 0.8460(2) 0.0380(8) Uani 1 1 d . . . . .
H00G H 0.955145 0.244610 0.837835 0.046 Uiso 1 1 calc R U . . .
H00H H 1.059948 0.300481 0.901681 0.046 Uiso 1 1 calc R U . . .
C00N C 0.3622(3) 0.4890(3) 0.3632(3) 0.0455(10) Uani 1 1 d . . . . .
H00N H 0.296255 0.472255 0.370224 0.055 Uiso 1 1 calc R U . . .
C00O C 0.6546(3) 0.3349(2) 0.4889(2) 0.0389(8) Uani 1 1 d . . . . .
H00O H 0.720376 0.301227 0.517917 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.5577(3) 0.3030(3) 0.4997(3) 0.0466(9) Uani 1 1 d . . . . .
H00Q H 0.559446 0.248730 0.534318 0.056 Uiso 1 1 calc R U . . .
O00R O 0.3217(3) 0.3459(3) -0.0763(2) 0.0926(12) Uani 1 1 d . . . . .
N8 N 0.2995(4) 0.4648(3) 0.0122(3) 0.0788(13) Uani 1 1 d . . . . .
C00S C 0.4611(3) 0.3521(3) 0.4590(2) 0.0437(9) Uani 1 1 d . . . . .
H00S H 0.396153 0.332082 0.466087 0.052 Uiso 1 1 calc R U . . .
C00T C 0.4634(3) 0.5942(3) 0.2992(2) 0.0405(8) Uani 1 1 d . . . . .
C00U C 0.3636(3) 0.5663(3) 0.3119(3) 0.0508(10) Uani 1 1 d . . . . .
H00U H 0.298712 0.601746 0.284456 0.061 Uiso 1 1 calc R U . . .
C00V C 0.4600(3) 0.4328(2) 0.4066(2) 0.0362(8) Uani 1 1 d . . . . .
C00W C 0.5651(3) 0.6921(3) 0.2344(3) 0.0528(10) Uani 1 1 d . . . . .
H00W H 0.569075 0.743350 0.198257 0.063 Uiso 1 1 calc R U . . .
C00X C 0.4681(3) 0.6721(3) 0.2457(3) 0.0514(9) Uani 1 1 d . . . . .
H00X H 0.405378 0.710124 0.217858 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9888(3) 0.2808(2) 0.6803(2) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.911730 0.259238 0.664684 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1024(3) 0.1764(2) 0.8494(2) 0.0294(7) Uani 1 1 d . . . . .
H3 H 1.177965 0.199681 0.860643 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.2898(5) 0.4260(4) -0.0653(3) 0.0755(14) Uani 1 1 d . . . . .
H00Y H 0.255559 0.463700 -0.115569 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.3570(6) 0.4084(5) 0.0937(4) 0.108(2) Uani 1 1 d . . . . .
H00I H 0.329065 0.427545 0.139194 0.129 Uiso 1 1 calc R U . . .
H00K H 0.341515 0.339778 0.081711 0.129 Uiso 1 1 calc R U . . .
C010 C 0.2607(6) 0.5640(4) 0.0181(5) 0.108(2) Uani 1 1 d . . . . .
H01A H 0.321681 0.600876 0.059567 0.130 Uiso 1 1 calc R U . . .
H01B H 0.240392 0.594796 -0.039511 0.130 Uiso 1 1 calc R U . . .
C011 C 0.4777(7) 0.4245(6) 0.1261(6) 0.138(3) Uani 1 1 d . U . . .
H01C H 0.492552 0.492928 0.126402 0.207 Uiso 1 1 calc R U . . .
H01D H 0.508161 0.391901 0.087796 0.207 Uiso 1 1 calc R U . . .
H01E H 0.511409 0.399233 0.185138 0.207 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
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
C010 C9 H9A 109.5 . . ?
C010 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C010 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O005 Sm01 O003 135.67(8) . 3_766 ?
O005 Sm01 O002 76.47(8) . 4_565 ?
O003 Sm01 O002 75.39(7) 3_766 4_565 ?
O005 Sm01 O004 86.45(8) . 2_756 ?
O003 Sm01 O004 84.46(7) 3_766 2_756 ?
O002 Sm01 O004 127.73(8) 4_565 2_756 ?
O005 Sm01 O5 86.05(9) . . ?
O003 Sm01 O5 125.78(8) 3_766 . ?
O002 Sm01 O5 87.45(8) 4_565 . ?
O004 Sm01 O5 140.77(8) 2_756 . ?
O005 Sm01 O7 130.25(8) . . ?
O003 Sm01 O7 76.46(8) 3_766 . ?
O002 Sm01 O7 79.61(8) 4_565 . ?
O004 Sm01 O7 141.28(8) 2_756 . ?
O5 Sm01 O7 49.73(9) . . ?
O005 Sm01 N00C 137.64(7) . . ?
O003 Sm01 N00C 79.47(7) 3_766 . ?
O002 Sm01 N00C 145.06(7) 4_565 . ?
O004 Sm01 N00C 72.45(8) 2_756 . ?
O5 Sm01 N00C 87.92(9) . . ?
O7 Sm01 N00C 71.12(8) . . ?
O005 Sm01 N006 76.12(8) . . ?
O003 Sm01 N006 140.11(8) 3_766 . ?
O002 Sm01 N006 144.19(8) 4_565 . ?
O004 Sm01 N006 72.71(7) 2_756 . ?
O5 Sm01 N006 68.11(8) . . ?
O7 Sm01 N006 101.38(9) . . ?
N00C Sm01 N006 62.80(8) . . ?
O005 Sm01 O002 71.19(7) . 2_756 ?
O003 Sm01 O002 69.95(7) 3_766 2_756 ?
O002 Sm01 O002 78.02(7) 4_565 2_756 ?
O004 Sm01 O002 49.72(7) 2_756 2_756 ?
O5 Sm01 O002 155.23(8) . 2_756 ?
O7 Sm01 O002 143.29(7) . 2_756 ?
N00C Sm01 O002 115.39(7) . 2_756 ?
N006 Sm01 O002 113.77(7) . 2_756 ?
O005 Sm01 C009 78.03(8) . 2_756 ?
O003 Sm01 C009 76.09(8) 3_766 2_756 ?
O002 Sm01 C009 103.45(8) 4_565 2_756 ?
O004 Sm01 C009 24.29(8) 2_756 2_756 ?
O5 Sm01 C009 157.83(8) . 2_756 ?
O7 Sm01 C009 150.55(8) . 2_756 ?
N00C Sm01 C009 93.49(8) . 2_756 ?
N006 Sm01 C009 92.91(8) . 2_756 ?
O002 Sm01 C009 25.43(7) 2_756 2_756 ?
O005 Sm01 N4 108.68(9) . . ?
O003 Sm01 N4 101.13(9) 3_766 . ?
O002 Sm01 N4 83.08(8) 4_565 . ?
O004 Sm01 N4 148.76(8) 2_756 . ?
O5 Sm01 N4 24.90(9) . . ?
O7 Sm01 N4 24.83(9) . . ?
N00C Sm01 N4 78.36(8) . . ?
N006 Sm01 N4 84.32(8) . . ?
O002 Sm01 N4 160.60(7) 2_756 . ?
C009 Sm01 N4 171.78(9) 2_756 . ?
O005 Sm01 Sm01 68.80(5) . 3_766 ?
O003 Sm01 Sm01 67.26(5) 3_766 3_766 ?
O002 Sm01 Sm01 42.51(5) 4_565 3_766 ?
O004 Sm01 Sm01 85.23(5) 2_756 3_766 ?
O5 Sm01 Sm01 126.92(7) . 3_766 ?
O7 Sm01 Sm01 116.53(6) . 3_766 ?
N00C Sm01 Sm01 141.53(6) . 3_766 ?
N006 Sm01 Sm01 139.46(6) . 3_766 ?
O002 Sm01 Sm01 35.52(4) 2_756 3_766 ?
C009 Sm01 Sm01 60.94(6) 2_756 3_766 ?
N4 Sm01 Sm01 125.45(5) . 3_766 ?
C009 O002 Sm01 171.4(2) . 4_566 ?
C009 O002 Sm01 86.53(18) . 2_746 ?
Sm01 O002 Sm01 101.97(7) 4_566 2_746 ?
C1 O003 Sm01 138.8(2) . 3_766 ?
C009 O004 Sm01 103.30(16) . 2_746 ?
N4 O5 Sm01 97.26(19) . . ?
C1 O005 Sm01 137.31(18) . . ?
N4 O7 Sm01 97.0(2) . . ?
C00O N006 C00G 117.6(3) . . ?
C00O N006 Sm01 122.9(2) . . ?
C00G N006 Sm01 119.40(18) . . ?
O003 C1 O005 125.2(3) . . ?
O003 C1 C2 117.3(3) . . ?
O005 C1 C2 117.5(3) . . ?
O004 C009 O002 120.4(3) . . ?
O004 C009 C3 118.9(2) . . ?
O002 C009 C3 120.6(3) . . ?
O004 C009 Sm01 52.41(14) . 2_746 ?
O002 C009 Sm01 68.04(16) . 2_746 ?
C3 C009 Sm01 171.2(2) . 2_746 ?
C00J N00C C00I 117.5(3) . . ?
C00J N00C Sm01 121.5(2) . . ?
C00I N00C Sm01 120.8(2) . . ?
O6 N4 O7 122.5(3) . . ?
O6 N4 O5 121.5(3) . . ?
O7 N4 O5 116.0(3) . . ?
O6 N4 Sm01 179.2(3) . . ?
O7 N4 Sm01 58.20(16) . . ?
O5 N4 Sm01 57.84(16) . . ?
C00K C00F C3 110.6(2) . . ?
C00K C00F H00A 109.5 . . ?
C3 C00F H00A 109.5 . . ?
C00K C00F H00B 109.5 . . ?
C3 C00F H00B 109.5 . . ?
H00A C00F H00B 108.1 . . ?
N006 C00G C00V 122.5(3) . . ?
N006 C00G C00I 118.6(3) . . ?
C00V C00G C00I 118.9(3) . . ?
N00C C00I C00T 122.3(3) . . ?
N00C C00I C00G 117.8(3) . . ?
C00T C00I C00G 119.8(3) . . ?
N00C C00J C00W 123.7(3) . . ?
N00C C00J H00J 118.2 . . ?
C00W C00J H00J 118.2 . . ?
C00F C00K C2 111.3(2) . . ?
C00F C00K H00C 109.4 . . ?
C2 C00K H00C 109.4 . . ?
C00F C00K H00D 109.4 . . ?
C2 C00K H00D 109.4 . . ?
H00C C00K H00D 108.0 . . ?
C00M C00L C2 113.2(3) . . ?
C00M C00L H00E 108.9 . . ?
C2 C00L H00E 108.9 . . ?
C00M C00L H00F 108.9 . . ?
C2 C00L H00F 108.9 . . ?
H00E C00L H00F 107.8 . . ?
C00L C00M C3 110.5(2) . . ?
C00L C00M H00G 109.5 . . ?
C3 C00M H00G 109.5 . . ?
C00L C00M H00H 109.5 . . ?
C3 C00M H00H 109.5 . . ?
H00G C00M H00H 108.1 . . ?
C00U C00N C00V 121.2(3) . . ?
C00U C00N H00N 119.4 . . ?
C00V C00N H00N 119.4 . . ?
N006 C00O C00Q 123.4(3) . . ?
N006 C00O H00O 118.3 . . ?
C00Q C00O H00O 118.3 . . ?
C00S C00Q C00O 119.3(3) . . ?
C00S C00Q H00Q 120.3 . . ?
C00O C00Q H00Q 120.3 . . ?
C00Y N8 C010 121.3(5) . . ?
C00Y N8 C00Z 118.5(4) . . ?
C010 N8 C00Z 120.1(5) . . ?
C00Q C00S C00V 119.5(3) . . ?
C00Q C00S H00S 120.3 . . ?
C00V C00S H00S 120.3 . . ?
C00X C00T C00I 117.7(3) . . ?
C00X C00T C00U 122.9(3) . . ?
C00I C00T C00U 119.3(3) . . ?
C00N C00U C00T 121.0(3) . . ?
C00N C00U H00U 119.5 . . ?
C00T C00U H00U 119.5 . . ?
C00S C00V C00G 117.7(3) . . ?
C00S C00V C00N 122.7(3) . . ?
C00G C00V C00N 119.6(3) . . ?
C00X C00W C00J 119.2(3) . . ?
C00X C00W H00W 120.4 . . ?
C00J C00W H00W 120.4 . . ?
C00W C00X C00T 119.5(3) . . ?
C00W C00X H00X 120.2 . . ?
C00T C00X H00X 120.2 . . ?
C1 C2 C00L 110.2(3) . . ?
C1 C2 C00K 110.6(2) . . ?
C00L C2 C00K 110.1(3) . . ?
C1 C2 H2 108.6 . . ?
C00L C2 H2 108.6 . . ?
C00K C2 H2 108.6 . . ?
C009 C3 C00F 110.8(2) . . ?
C009 C3 C00M 112.3(2) . . ?
C00F C3 C00M 111.2(3) . . ?
C009 C3 H3 107.4 . . ?
C00F C3 H3 107.4 . . ?
C00M C3 H3 107.4 . . ?
O00R C00Y N8 125.9(5) . . ?
O00R C00Y H00Y 117.0 . . ?
N8 C00Y H00Y 117.0 . . ?
C011 C00Z N8 111.1(6) . . ?
C011 C00Z H00I 109.4 . . ?
N8 C00Z H00I 109.4 . . ?
C011 C00Z H00K 109.4 . . ?
N8 C00Z H00K 109.4 . . ?
H00I C00Z H00K 108.0 . . ?
C9 C010 N8 114.3(7) . . ?
C9 C010 H01A 108.7 . . ?
N8 C010 H01A 108.7 . . ?
C9 C010 H01B 108.7 . . ?
N8 C010 H01B 108.7 . . ?
H01A C010 H01B 107.6 . . ?
C00Z C011 H01C 109.5 . . ?
C00Z C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00Z C011 H01E 109.5 . . ?
H01C C011 H01E 109.5 . . ?
H01D C011 H01E 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
C9 C010 1.452(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Sm01 O005 2.348(2) . yes
Sm01 O003 2.3480(19) 3_766 yes
Sm01 O002 2.363(2) 4_565 yes
Sm01 O004 2.409(2) 2_756 yes
Sm01 O5 2.536(2) . yes
Sm01 O7 2.545(2) . yes
Sm01 N00C 2.593(3) . yes
Sm01 N006 2.634(2) . yes
Sm01 O002 2.749(2) 2_756 yes
Sm01 C009 2.959(3) 2_756 no
Sm01 N4 2.972(3) . no
Sm01 Sm01 3.9799(3) 3_766 ?
O002 C009 1.273(3) . ?
O003 C1 1.255(4) . ?
O004 C009 1.251(4) . ?
O5 N4 1.262(4) . ?
O005 C1 1.261(4) . ?
O6 N4 1.213(4) . ?
O7 N4 1.257(4) . ?
N006 C00O 1.330(4) . ?
N006 C00G 1.351(4) . ?
C1 C2 1.510(4) . ?
C009 C3 1.507(4) . ?
N00C C00J 1.326(4) . ?
N00C C00I 1.360(4) . ?
C00F C00K 1.527(4) . ?
C00F C3 1.530(4) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00G C00V 1.420(4) . ?
C00G C00I 1.442(4) . ?
C00I C00T 1.413(5) . ?
C00J C00W 1.390(5) . ?
C00J H00J 0.9300 . ?
C00K C2 1.537(4) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00L C00M 1.523(4) . ?
C00L C2 1.532(5) . ?
C00L H00E 0.9700 . ?
C00L H00F 0.9700 . ?
C00M C3 1.531(4) . ?
C00M H00G 0.9700 . ?
C00M H00H 0.9700 . ?
C00N C00U 1.354(6) . ?
C00N C00V 1.427(6) . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.398(4) . ?
C00O H00O 0.9300 . ?
C00Q C00S 1.359(6) . ?
C00Q H00Q 0.9300 . ?
O00R C00Y 1.213(6) . ?
N8 C00Y 1.329(7) . ?
N8 C010 1.470(7) . ?
N8 C00Z 1.476(8) . ?
C00S C00V 1.396(5) . ?
C00S H00S 0.9300 . ?
C00T C00X 1.396(5) . ?
C00T C00U 1.433(5) . ?
C00U H00U 0.9300 . ?
C00W C00X 1.361(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.469(10) . ?
C00Z H00I 0.9700 . ?
C00Z H00K 0.9700 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
