#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:56:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179270 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319048.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_4319048
loop_
_publ_author_name
'Gang Xu'
'Zhe-Ming Wang'
'Zheng He'
'Zhi Lü'
'Chun-Sheng Liao'
'Chun-Hua Yan'
_publ_contact_author_address
;
State Key Laboratory of Rare Earth Materials Chemistry and Applications &
PKU-HKU Joint Laboratory in Rare Earth Materials and Bioinorganic Chemistry
College of Chemistry
Peking University
Beijing 100871
People's Republic of China
;
_publ_contact_author_email       chyan@chem.pku.edu.cn
_publ_contact_author_fax         86-(10)-62754179
_publ_contact_author_name        'Prof. Chun-Hua Yan'
_publ_contact_author_phone       86-(10)-62754179
_publ_section_title
;
 Synthesis and Structural Characterization of Nonanuclear Lanthanide
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6802
_journal_page_last               6807
_journal_paper_doi               10.1021/ic025929u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C169 H177 Cl3 N O44 Sm9'
_chemical_formula_weight         4385.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   33.8652(4)
_cell_length_b                   33.8652(4)
_cell_length_c                   33.8652(4)
_cell_measurement_reflns_used    347072
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.40
_cell_volume                     38838.4(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            347072
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             12954
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+114.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6091
_reflns_number_total             7440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025929u-3_s1_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               4319048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.179115(6) 0.669538(6) 0.219432(6) 0.02905(8) Uani 1 1 d . . .
Sm2 Sm 0.2500 0.7500 0.2500 0.02431(12) Uani 1 8 d S . .
O1 O 0.2500 0.66207(17) 0.2500 0.0317(12) Uani 1 4 d S . .
O2 O 0.19202(8) 0.71239(8) 0.27276(8) 0.0284(6) Uani 1 1 d . . .
H2 H 0.1696 0.7283 0.2816 0.034 Uiso 1 1 calc R . .
O3 O 0.14018(8) 0.72615(9) 0.20612(9) 0.0357(6) Uani 1 1 d . . .
O4 O 0.14917(9) 0.66032(10) 0.15759(9) 0.0429(7) Uani 1 1 d . . .
O5 O 0.18371(9) 0.62395(9) 0.27626(9) 0.0356(7) Uani 1 1 d . . .
O6 O 0.11691(9) 0.64371(10) 0.23508(10) 0.0474(8) Uani 1 1 d . . .
C1 C 0.08753(15) 0.76980(15) 0.19228(16) 0.0488(12) Uani 1 1 d . . .
H1A H 0.1030 0.7920 0.1837 0.073 Uiso 1 1 calc R . .
H1B H 0.0823 0.7721 0.2200 0.073 Uiso 1 1 calc R . .
H1C H 0.0630 0.7693 0.1780 0.073 Uiso 1 1 calc R . .
C2 C 0.10979(13) 0.73242(14) 0.18454(13) 0.0380(10) Uani 1 1 d . . .
C3 C 0.09732(13) 0.70705(15) 0.15445(14) 0.0416(10) Uani 1 1 d . . .
H3 H 0.0738 0.7132 0.1416 0.050 Uiso 1 1 calc R . .
C4 C 0.11734(13) 0.67324(14) 0.14213(13) 0.0402(10) Uani 1 1 d . . .
C5 C 0.10264(15) 0.64971(16) 0.10732(14) 0.0457(11) Uani 1 1 d . . .
C6 C 0.06340(16) 0.65075(19) 0.09527(16) 0.0560(14) Uani 1 1 d . . .
H6 H 0.0453 0.6658 0.1094 0.067 Uiso 1 1 calc R . .
C7 C 0.05090(18) 0.6297(2) 0.06270(18) 0.0717(18) Uani 1 1 d . . .
H7 H 0.0245 0.6302 0.0551 0.086 Uiso 1 1 calc R . .
C8 C 0.0781(2) 0.6079(2) 0.0415(2) 0.081(2) Uani 1 1 d . . .
H8 H 0.0701 0.5940 0.0192 0.097 Uiso 1 1 calc R . .
C9 C 0.1166(2) 0.6067(2) 0.0531(2) 0.085(2) Uani 1 1 d . . .
H9 H 0.1348 0.5919 0.0388 0.102 Uiso 1 1 calc R . .
C10 C 0.12876(18) 0.62736(19) 0.08603(17) 0.0633(16) Uani 1 1 d . . .
H10 H 0.1550 0.6261 0.0939 0.076 Uiso 1 1 calc R . .
C11 C 0.18076(18) 0.56765(17) 0.3180(2) 0.0654(16) Uani 1 1 d . . .
H11A H 0.2051 0.5575 0.3076 0.098 Uiso 1 1 calc R . .
H11B H 0.1632 0.5461 0.3235 0.098 Uiso 1 1 calc R . .
H11C H 0.1859 0.5821 0.3418 0.098 Uiso 1 1 calc R . .
C12 C 0.16212(14) 0.59464(14) 0.28810(14) 0.0422(10) Uani 1 1 d . . .
C13 C 0.12416(14) 0.58805(15) 0.27626(14) 0.0440(11) Uani 1 1 d . . .
H13 H 0.1120 0.5649 0.2847 0.053 Uiso 1 1 calc R . .
C14 C 0.10170(13) 0.61414(14) 0.25174(14) 0.0396(10) Uani 1 1 d . . .
C15 C 0.05858(13) 0.60743(14) 0.24528(15) 0.0442(11) Uani 1 1 d . . .
C16 C 0.03655(15) 0.58163(17) 0.26810(18) 0.0563(14) Uani 1 1 d . . .
H16 H 0.0486 0.5677 0.2885 0.068 Uiso 1 1 calc R . .
C17 C -0.00341(17) 0.57649(18) 0.2607(2) 0.0664(17) Uani 1 1 d . . .
H17 H -0.0182 0.5596 0.2765 0.080 Uiso 1 1 calc R . .
C18 C -0.02104(16) 0.59614(18) 0.2301(2) 0.0644(17) Uani 1 1 d . . .
H18 H -0.0477 0.5922 0.2248 0.077 Uiso 1 1 calc R . .
C19 C 0.00070(16) 0.62190(18) 0.2072(2) 0.0629(15) Uani 1 1 d . . .
H19 H -0.0112 0.6351 0.1863 0.076 Uiso 1 1 calc R . .
C20 C 0.04012(15) 0.62797(17) 0.21531(17) 0.0559(14) Uani 1 1 d . . .
H20 H 0.0544 0.6461 0.2004 0.067 Uiso 1 1 calc R . .
C101 C 0.0305(13) 0.4943(14) 0.3622(13) 0.53(3) Uiso 1 1 d . . .
C102 C 0.1315(14) 0.5171(13) 0.4265(12) 0.45(3) Uiso 1 1 d . . .
C103 C 0.1523(10) 0.5392(10) 0.4341(10) 0.331(17) Uiso 1 1 d . . .
C104 C 0.0775(6) 0.5052(6) 0.3387(6) 0.221(7) Uiso 1 1 d . . .
C105 C 0.2500 0.4861(18) 0.2500 0.38(3) Uiso 1 4 d S . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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 O4 76.33(12) . . ?
O6 Sm1 O2 102.90(11) . . ?
O4 Sm1 O2 147.70(10) . . ?
O6 Sm1 O3 81.07(11) . . ?
O4 Sm1 O3 72.40(11) . . ?
O2 Sm1 O3 75.57(10) . . ?
O6 Sm1 O2 159.29(10) . 23 ?
O4 Sm1 O2 91.66(11) . 23 ?
O2 Sm1 O2 78.21(12) . 23 ?
O3 Sm1 O2 79.21(10) . 23 ?
O6 Sm1 O5 69.34(10) . . ?
O4 Sm1 O5 129.69(11) . . ?
O2 Sm1 O5 77.08(10) . . ?
O3 Sm1 O5 133.49(10) . . ?
O2 Sm1 O5 130.07(9) 23 . ?
O6 Sm1 O5 115.27(11) . 23 ?
O4 Sm1 O5 75.22(10) . 23 ?
O2 Sm1 O5 130.16(10) . 23 ?
O3 Sm1 O5 138.67(10) . 23 ?
O2 Sm1 O5 76.75(9) 23 23 ?
O5 Sm1 O5 87.29(14) . 23 ?
O6 Sm1 O1 134.19(11) . . ?
O4 Sm1 O1 137.19(9) . . ?
O2 Sm1 O1 65.66(11) . . ?
O3 Sm1 O1 131.40(14) . . ?
O2 Sm1 O1 65.49(11) 23 . ?
O5 Sm1 O1 64.88(11) . . ?
O5 Sm1 O1 64.83(11) 23 . ?
O6 Sm1 Sm1 97.00(9) . 21 ?
O4 Sm1 Sm1 171.30(8) . 21 ?
O2 Sm1 Sm1 38.71(7) . 21 ?
O3 Sm1 Sm1 112.47(7) . 21 ?
O2 Sm1 Sm1 96.31(6) 23 21 ?
O5 Sm1 Sm1 41.70(7) . 21 ?
O5 Sm1 Sm1 103.22(7) 23 21 ?
O1 Sm1 Sm1 45.265(12) . 21 ?
O6 Sm1 Sm1 156.86(9) . 23 ?
O4 Sm1 Sm1 94.13(8) . 23 ?
O2 Sm1 Sm1 96.35(6) . 23 ?
O3 Sm1 Sm1 116.53(7) . 23 ?
O2 Sm1 Sm1 38.45(7) 23 23 ?
O5 Sm1 Sm1 103.24(7) . 23 ?
O5 Sm1 Sm1 41.61(7) 23 23 ?
O1 Sm1 Sm1 45.265(12) . 23 ?
Sm1 Sm1 Sm1 90.0 21 23 ?
O6 Sm1 Sm2 141.20(9) . . ?
O4 Sm1 Sm2 127.96(8) . . ?
O2 Sm1 Sm2 39.47(6) . . ?
O3 Sm1 Sm2 79.75(7) . . ?
O2 Sm1 Sm2 39.54(6) 23 . ?
O5 Sm1 Sm2 101.38(7) . . ?
O5 Sm1 Sm2 101.29(7) 23 . ?
O1 Sm1 Sm2 51.71(12) . . ?
Sm1 Sm1 Sm2 60.690(2) 21 . ?
Sm1 Sm1 Sm2 60.690(2) 23 . ?
O2 Sm2 O2 76.62(13) 23 4_565 ?
O2 Sm2 O2 74.50(6) 23 . ?
O2 Sm2 O2 74.34(13) 4_565 . ?
O2 Sm2 O2 74.50(6) 23 3 ?
O2 Sm2 O2 143.54(12) 4_565 3 ?
O2 Sm2 O2 117.75(13) . 3 ?
O2 Sm2 O2 117.75(13) 23 21 ?
O2 Sm2 O2 139.97(12) 4_565 21 ?
O2 Sm2 O2 74.50(6) . 21 ?
O2 Sm2 O2 74.50(6) 3 21 ?
O2 Sm2 O2 74.34(12) 23 22_565 ?
O2 Sm2 O2 74.50(6) 4_565 22_565 ?
O2 Sm2 O2 139.97(12) . 22_565 ?
O2 Sm2 O2 76.62(13) 3 22_565 ?
O2 Sm2 O2 143.54(12) 21 22_565 ?
O2 Sm2 O2 143.54(12) 23 24_565 ?
O2 Sm2 O2 74.50(6) 4_565 24_565 ?
O2 Sm2 O2 76.62(13) . 24_565 ?
O2 Sm2 O2 139.97(12) 3 24_565 ?
O2 Sm2 O2 74.34(12) 21 24_565 ?
O2 Sm2 O2 117.75(13) 22_565 24_565 ?
O2 Sm2 O2 139.97(12) 23 2_565 ?
O2 Sm2 O2 117.75(13) 4_565 2_565 ?
O2 Sm2 O2 143.54(12) . 2_565 ?
O2 Sm2 O2 74.34(13) 3 2_565 ?
O2 Sm2 O2 76.62(13) 21 2_565 ?
O2 Sm2 O2 74.50(6) 22_565 2_565 ?
O2 Sm2 O2 74.50(6) 24_565 2_565 ?
O2 Sm2 Sm1 37.79(6) 23 . ?
O2 Sm2 Sm1 77.33(6) 4_565 . ?
O2 Sm2 Sm1 37.46(6) . . ?
O2 Sm2 Sm1 92.74(6) 3 . ?
O2 Sm2 Sm1 92.54(6) 21 . ?
O2 Sm2 Sm1 110.70(6) 22_565 . ?
O2 Sm2 Sm1 113.11(6) 24_565 . ?
O2 Sm2 Sm1 164.86(6) 2_565 . ?
O2 Sm2 Sm1 77.33(6) 23 22_565 ?
O2 Sm2 Sm1 37.79(6) 4_565 22_565 ?
O2 Sm2 Sm1 110.70(6) . 22_565 ?
O2 Sm2 Sm1 113.11(6) 3 22_565 ?
O2 Sm2 Sm1 164.86(6) 21 22_565 ?
O2 Sm2 Sm1 37.46(6) 22_565 22_565 ?
O2 Sm2 Sm1 92.74(6) 24_565 22_565 ?
O2 Sm2 Sm1 92.54(6) 2_565 22_565 ?
Sm1 Sm2 Sm1 99.913(6) . 22_565 ?
O2 Sm2 Sm1 37.46(6) 23 23 ?
O2 Sm2 Sm1 113.11(6) 4_565 23 ?
O2 Sm2 Sm1 92.54(6) . 23 ?
O2 Sm2 Sm1 37.79(6) 3 23 ?
O2 Sm2 Sm1 92.74(6) 21 23 ?
O2 Sm2 Sm1 77.33(6) 22_565 23 ?
O2 Sm2 Sm1 164.86(6) 24_565 23 ?
O2 Sm2 Sm1 110.70(6) 2_565 23 ?
Sm1 Sm2 Sm1 58.620(4) . 23 ?
Sm1 Sm2 Sm1 101.053(6) 22_565 23 ?
O2 Sm2 Sm1 110.70(6) 23 2_565 ?
O2 Sm2 Sm1 92.74(6) 4_565 2_565 ?
O2 Sm2 Sm1 164.86(6) . 2_565 ?
O2 Sm2 Sm1 77.33(6) 3 2_565 ?
O2 Sm2 Sm1 113.11(6) 21 2_565 ?
O2 Sm2 Sm1 37.79(6) 22_565 2_565 ?
O2 Sm2 Sm1 92.54(6) 24_565 2_565 ?
O2 Sm2 Sm1 37.46(6) 2_565 2_565 ?
Sm1 Sm2 Sm1 148.179(6) . 2_565 ?
Sm1 Sm2 Sm1 58.620(4) 22_565 2_565 ?
Sm1 Sm2 Sm1 99.913(6) 23 2_565 ?
Sm1 O1 Sm1 169.0(2) . 3 ?
Sm1 O1 Sm1 89.47(2) . 23 ?
Sm1 O1 Sm1 89.47(2) 3 23 ?
Sm1 O1 Sm1 89.47(2) . 21 ?
Sm1 O1 Sm1 89.47(2) 3 21 ?
Sm1 O1 Sm1 169.0(2) 23 21 ?
Sm1 O2 Sm1 102.84(10) . 21 ?
Sm1 O2 Sm2 103.08(10) . . ?
Sm1 O2 Sm2 102.67(10) 21 . ?
Sm1 O2 H2 115.5 . . ?
Sm1 O2 H2 115.5 21 . ?
Sm2 O2 H2 115.5 . . ?
C2 O3 Sm1 133.6(3) . . ?
C4 O4 Sm1 133.3(3) . . ?
C12 O5 Sm1 133.1(3) . . ?
C12 O5 Sm1 124.3(3) . 21 ?
Sm1 O5 Sm1 96.69(10) . 21 ?
C14 O6 Sm1 140.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 123.8(4) . . ?
O3 C2 C1 116.5(4) . . ?
C3 C2 C1 119.7(4) . . ?
C4 C3 C2 125.1(4) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
O4 C4 C3 124.7(4) . . ?
O4 C4 C5 114.7(4) . . ?
C3 C4 C5 120.5(4) . . ?
C10 C5 C6 118.5(5) . . ?
C10 C5 C4 119.4(4) . . ?
C6 C5 C4 122.1(5) . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.9(6) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 124.4(4) . . ?
O5 C12 C11 115.9(4) . . ?
C13 C12 C11 119.6(4) . . ?
C12 C13 C14 124.7(4) . . ?
C12 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
O6 C14 C13 122.2(4) . . ?
O6 C14 C15 117.1(4) . . ?
C13 C14 C15 120.7(4) . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 C14 118.3(4) . . ?
C16 C15 C14 122.8(5) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
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 2.342(3) . ?
Sm1 O4 2.348(3) . ?
Sm1 O2 2.358(3) . ?
Sm1 O3 2.370(3) . ?
Sm1 O2 2.371(3) 23 ?
Sm1 O5 2.472(3) . ?
Sm1 O5 2.476(3) 23 ?
Sm1 O1 2.6264(6) . ?
Sm1 Sm1 3.6971(3) 21 ?
Sm1 Sm1 3.6971(3) 23 ?
Sm1 Sm2 3.7761(2) . ?
Sm2 O2 2.464(3) 23 ?
Sm2 O2 2.464(3) 4_565 ?
Sm2 O2 2.464(3) . ?
Sm2 O2 2.464(3) 3 ?
Sm2 O2 2.464(3) 21 ?
Sm2 O2 2.464(3) 22_565 ?
Sm2 O2 2.464(3) 24_565 ?
Sm2 O2 2.464(3) 2_565 ?
Sm2 Sm1 3.7761(2) 22_565 ?
Sm2 Sm1 3.7761(2) 23 ?
Sm2 Sm1 3.7761(2) 2_565 ?
O1 Sm1 2.6264(6) 3 ?
O1 Sm1 2.6264(6) 23 ?
O1 Sm1 2.6264(6) 21 ?
O2 Sm1 2.371(3) 21 ?
O2 H2 0.9800 . ?
O3 C2 1.280(5) . ?
O4 C4 1.276(5) . ?
O5 C12 1.296(5) . ?
O5 Sm1 2.476(3) 21 ?
O6 C14 1.259(5) . ?
C1 C2 1.496(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.398(7) . ?
C3 C4 1.395(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.508(6) . ?
C5 C10 1.369(8) . ?
C5 C6 1.391(7) . ?
C6 C7 1.379(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.502(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.365(7) . ?
C13 C14 1.431(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.494(6) . ?
C15 C20 1.380(7) . ?
C15 C16 1.385(7) . ?
C16 C17 1.388(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C101 C104 1.82(4) . ?
C102 C103 1.06(5) . ?
