#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:23:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179720 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/22/7002280.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_7002280
loop_
_publ_author_name
'Chi, Yu-Xian'
'Niu, Shu-Yun'
'Jin, Jing'
'Wang, Ru'
'Li, Ye'
_publ_section_title
;
 Syntheses, structures and photophysical properties of tetranuclear
 Cd--Ln coordination complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7653
_journal_page_last               7659
_journal_paper_doi               10.1039/b905113a
_journal_year                    2009
_chemical_formula_sum            'C52 H43 Cd N2 O10 Sm'
_chemical_formula_weight         1118.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.42(3)
_cell_angle_beta                 99.53(3)
_cell_angle_gamma                110.75(3)
_cell_formula_units_Z            2
_cell_length_a                   13.407(3)
_cell_length_b                   15.041(3)
_cell_length_c                   15.050(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2404.4(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Smart Apex II CCD'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21904
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.730
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    geog
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                7941
_reflns_number_total             10425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905113a.txt
_cod_data_source_block           w0445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2404.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002280
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.446774(17) 0.958100(17) 0.344939(14) 0.03644(7) Uani 1 1 d . . .
Cd1 Cd 0.32023(3) 0.96458(3) 0.09520(2) 0.04433(9) Uani 1 1 d . . .
N1 N 0.2799(3) 0.9649(3) -0.0624(3) 0.0454(8) Uani 1 1 d . . .
N2 N 0.2060(3) 1.0561(3) 0.0941(3) 0.0519(9) Uani 1 1 d . . .
O1 O 0.2502(3) 0.8723(3) 0.2419(2) 0.0631(9) Uani 1 1 d . . .
O2 O 0.1677(3) 0.8272(3) 0.0782(3) 0.0643(9) Uani 1 1 d . . .
O3 O 0.4160(3) 1.0807(2) 0.2901(2) 0.0509(7) Uani 1 1 d . . .
O4 O 0.4772(3) 1.1433(3) 0.1922(2) 0.0631(9) Uani 1 1 d . . .
O5 O 0.4440(3) 0.8686(3) 0.1755(2) 0.0590(8) Uani 1 1 d . . .
O6 O 0.4092(3) 0.8691(3) 0.0278(2) 0.0561(8) Uani 1 1 d . . .
O7 O 0.3868(3) 1.0332(3) 0.4794(2) 0.0545(8) Uani 1 1 d . . .
O8 O 0.6001(3) 0.9090(3) 0.3566(2) 0.0563(8) Uani 1 1 d . . .
O9 O 0.6175(2) 1.1332(2) 0.4566(2) 0.0486(7) Uani 1 1 d . . .
O10 O 0.3735(3) 0.8149(3) 0.3791(2) 0.0554(8) Uani 1 1 d . . .
C1 C 0.1692(4) 0.8131(4) 0.1549(4) 0.0476(10) Uani 1 1 d . . .
C2 C 0.0674(3) 0.7179(3) 0.1416(3) 0.0471(10) Uani 1 1 d . . .
C3 C -0.0119(4) 0.6336(4) 0.0420(4) 0.0718(15) Uani 1 1 d . . .
H3A H -0.0038 0.6380 -0.0165 0.086 Uiso 1 1 calc R . .
C4 C -0.1017(5) 0.5443(5) 0.0299(7) 0.103(3) Uani 1 1 d . . .
H4A H -0.1528 0.4872 -0.0373 0.123 Uiso 1 1 calc R . .
C5 C -0.1187(5) 0.5366(6) 0.1162(8) 0.098(2) Uani 1 1 d . . .
C6 C -0.0406(5) 0.6197(6) 0.2125(6) 0.091(2) Uani 1 1 d . . .
H6A H -0.0494 0.6163 0.2712 0.109 Uiso 1 1 calc R . .
C7 C 0.0516(4) 0.7093(5) 0.2257(4) 0.0673(14) Uani 1 1 d . . .
H7B H 0.1040 0.7648 0.2929 0.081 Uiso 1 1 calc R . .
C8 C -0.2184(6) 0.4368(7) 0.1030(10) 0.178(5) Uani 1 1 d . . .
H8A H -0.2152 0.4461 0.1706 0.266 Uiso 1 1 calc R . .
H8B H -0.2135 0.3709 0.0619 0.266 Uiso 1 1 calc R . .
H8C H -0.2895 0.4304 0.0680 0.266 Uiso 1 1 calc R . .
C9 C 0.4732(4) 1.1611(4) 0.2796(3) 0.0447(9) Uani 1 1 d . . .
C10 C 0.5299(4) 1.2757(4) 0.3707(4) 0.0582(13) Uani 1 1 d . . .
C11 C 0.6034(5) 1.3617(5) 0.3653(5) 0.089(2) Uani 1 1 d . . .
H11A H 0.6203 1.3482 0.3050 0.107 Uiso 1 1 calc R . .
C12 C 0.6534(7) 1.4699(5) 0.4500(7) 0.118(3) Uani 1 1 d . . .
H12A H 0.7033 1.5281 0.4457 0.141 Uiso 1 1 calc R . .
C13 C 0.6298(8) 1.4905(6) 0.5376(7) 0.121(4) Uani 1 1 d . . .
C14 C 0.5567(8) 1.4062(7) 0.5436(5) 0.113(3) Uani 1 1 d . . .
H14A H 0.5402 1.4211 0.6043 0.136 Uiso 1 1 calc R . .
C15 C 0.5050(5) 1.2965(5) 0.4601(4) 0.0771(17) Uani 1 1 d . . .
H15A H 0.4549 1.2389 0.4651 0.093 Uiso 1 1 calc R . .
C16 C 0.6856(9) 1.6086(6) 0.6296(7) 0.195(6) Uani 1 1 d . . .
H16A H 0.6604 1.6090 0.6857 0.292 Uiso 1 1 calc R . .
H16B H 0.6643 1.6530 0.6077 0.292 Uiso 1 1 calc R . .
H16C H 0.7675 1.6383 0.6532 0.292 Uiso 1 1 calc R . .
C17 C 0.4482(3) 0.8399(3) 0.0854(3) 0.0416(9) Uani 1 1 d . . .
C18 C 0.5026(3) 0.7686(3) 0.0452(3) 0.0433(9) Uani 1 1 d . . .
C19 C 0.5392(4) 0.7244(4) 0.0998(4) 0.0620(13) Uani 1 1 d . . .
H19A H 0.5319 0.7403 0.1643 0.074 Uiso 1 1 calc R . .
C20 C 0.5867(5) 0.6561(5) 0.0579(5) 0.0793(17) Uani 1 1 d . . .
H20A H 0.6105 0.6260 0.0946 0.095 Uiso 1 1 calc R . .
C21 C 0.5996(5) 0.6317(5) -0.0382(5) 0.0726(15) Uani 1 1 d . . .
C22 C 0.5629(5) 0.6775(4) -0.0900(4) 0.0674(14) Uani 1 1 d . . .
H22A H 0.5713 0.6629 -0.1539 0.081 Uiso 1 1 calc R . .
C23 C 0.5149(4) 0.7434(4) -0.0511(4) 0.0522(11) Uani 1 1 d . . .
H23A H 0.4900 0.7721 -0.0890 0.063 Uiso 1 1 calc R . .
C24 C 0.6545(7) 0.5596(7) -0.0828(7) 0.120(3) Uani 1 1 d . . .
H24A H 0.6746 0.5350 -0.0362 0.181 Uiso 1 1 calc R . .
H24B H 0.7223 0.6015 -0.0902 0.181 Uiso 1 1 calc R . .
H24C H 0.6014 0.4965 -0.1501 0.181 Uiso 1 1 calc R . .
C25 C 0.6427(4) 0.9238(4) 0.4449(3) 0.0489(10) Uani 1 1 d . . .
C26 C 0.7343(4) 0.8922(4) 0.4629(3) 0.0562(12) Uani 1 1 d . . .
C27 C 0.7559(5) 0.8299(6) 0.3799(4) 0.089(2) Uani 1 1 d . . .
H27A H 0.7135 0.8080 0.3123 0.106 Uiso 1 1 calc R . .
C28 C 0.8396(7) 0.7994(8) 0.3949(5) 0.132(4) Uani 1 1 d . . .
H28A H 0.8539 0.7577 0.3377 0.159 Uiso 1 1 calc R . .
C29 C 0.9030(7) 0.8304(8) 0.4951(5) 0.123(3) Uani 1 1 d . . .
C30 C 0.8819(6) 0.8929(7) 0.5762(5) 0.107(3) Uani 1 1 d . . .
H30A H 0.9249 0.9155 0.6439 0.128 Uiso 1 1 calc R . .
C31 C 0.7988(5) 0.9242(5) 0.5623(4) 0.0775(17) Uani 1 1 d . . .
H31A H 0.7860 0.9671 0.6200 0.093 Uiso 1 1 calc R . .
C32 C 0.9917(9) 0.7908(11) 0.5106(7) 0.221(7) Uani 1 1 d . . .
H32A H 1.0263 0.8179 0.5839 0.331 Uiso 1 1 calc R . .
H32B H 1.0497 0.8183 0.4853 0.331 Uiso 1 1 calc R . .
H32C H 0.9546 0.7114 0.4725 0.331 Uiso 1 1 calc R . .
C33 C 0.6589(4) 1.2031(4) 0.5535(3) 0.0455(10) Uani 1 1 d . . .
C34 C 0.7557(4) 1.3157(4) 0.5928(3) 0.0457(10) Uani 1 1 d . . .
C35 C 0.8150(4) 1.3368(4) 0.5317(4) 0.0645(14) Uani 1 1 d . . .
H35A H 0.7943 1.2810 0.4635 0.077 Uiso 1 1 calc R . .
C36 C 0.9041(5) 1.4393(4) 0.5704(5) 0.0834(19) Uani 1 1 d . . .
H36A H 0.9440 1.4511 0.5280 0.100 Uiso 1 1 calc R . .
C37 C 0.9367(5) 1.5252(4) 0.6695(5) 0.0734(15) Uani 1 1 d . . .
C38 C 0.8761(5) 1.5047(4) 0.7297(4) 0.0744(15) Uani 1 1 d . . .
H38A H 0.8956 1.5618 0.7970 0.089 Uiso 1 1 calc R . .
C39 C 0.7868(5) 1.4017(4) 0.6931(4) 0.0646(13) Uani 1 1 d . . .
H39A H 0.7474 1.3898 0.7359 0.077 Uiso 1 1 calc R . .
C40 C 1.0348(6) 1.6387(5) 0.7108(6) 0.109(3) Uani 1 1 d . . .
H40A H 1.0441 1.6878 0.7809 0.164 Uiso 1 1 calc R . .
H40B H 1.0185 1.6669 0.6666 0.164 Uiso 1 1 calc R . .
H40C H 1.1041 1.6333 0.7111 0.164 Uiso 1 1 calc R . .
C41 C 0.3155(4) 0.9212(4) -0.1379(3) 0.0531(11) Uani 1 1 d . . .
H41A H 0.3539 0.8822 -0.1312 0.064 Uiso 1 1 calc R . .
C42 C 0.2989(4) 0.9301(5) -0.2269(4) 0.0660(14) Uani 1 1 d . . .
H42A H 0.3261 0.8985 -0.2780 0.079 Uiso 1 1 calc R . .
C43 C 0.2422(5) 0.9860(5) -0.2373(4) 0.0747(17) Uani 1 1 d . . .
H43A H 0.2303 0.9930 -0.2962 0.090 Uiso 1 1 calc R . .
C44 C 0.2014(4) 1.0332(5) -0.1601(4) 0.0649(14) Uani 1 1 d . . .
C45 C 0.1401(5) 1.0918(6) -0.1658(6) 0.088(2) Uani 1 1 d . . .
H45A H 0.1278 1.1025 -0.2224 0.106 Uiso 1 1 calc R . .
C46 C 0.0991(5) 1.1322(5) -0.0908(6) 0.0838(19) Uani 1 1 d . . .
H46A H 0.0576 1.1686 -0.0978 0.101 Uiso 1 1 calc R . .
C47 C 0.1179(4) 1.1207(4) -0.0015(5) 0.0624(14) Uani 1 1 d . . .
C48 C 0.0761(5) 1.1598(4) 0.0792(6) 0.0790(18) Uani 1 1 d . . .
H48A H 0.0309 1.1935 0.0741 0.095 Uiso 1 1 calc R . .
C49 C 0.1009(5) 1.1488(4) 0.1631(5) 0.0761(16) Uani 1 1 d . . .
H49A H 0.0741 1.1753 0.2165 0.091 Uiso 1 1 calc R . .
C50 C 0.1672(4) 1.0971(4) 0.1682(4) 0.0650(13) Uani 1 1 d . . .
H50A H 0.1854 1.0909 0.2271 0.078 Uiso 1 1 calc R . .
C51 C 0.1815(3) 1.0666(3) 0.0092(4) 0.0494(11) Uani 1 1 d . . .
C52 C 0.2228(3) 1.0210(4) -0.0719(3) 0.0485(11) 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'
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'
Cd Cd -0.8075 1.2024 '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
O7 Sm1 O5 159.78(12) . . ?
O7 Sm1 O10 77.80(12) . . ?
O5 Sm1 O10 103.48(12) . . ?
O7 Sm1 O1 82.73(12) . . ?
O5 Sm1 O1 77.72(12) . . ?
O10 Sm1 O1 79.82(12) . . ?
O7 Sm1 O9 81.31(11) . . ?
O5 Sm1 O9 112.04(12) . . ?
O10 Sm1 O9 126.98(10) . . ?
O1 Sm1 O9 144.27(12) . . ?
O7 Sm1 O8 126.15(11) . . ?
O5 Sm1 O8 73.20(11) . . ?
O10 Sm1 O8 78.36(12) . . ?
O1 Sm1 O8 138.06(12) . . ?
O9 Sm1 O8 75.94(11) . . ?
O7 Sm1 O3 86.90(11) . . ?
O5 Sm1 O3 82.19(11) . . ?
O10 Sm1 O3 149.27(11) . . ?
O1 Sm1 O3 71.84(11) . . ?
O9 Sm1 O3 75.55(10) . . ?
O8 Sm1 O3 131.35(11) . . ?
O2 Cd1 O6 98.09(14) . . ?
O2 Cd1 O4 152.76(12) . . ?
O6 Cd1 O4 99.24(13) . . ?
O2 Cd1 N1 107.25(12) . . ?
O6 Cd1 N1 85.05(12) . . ?
O4 Cd1 N1 95.07(12) . . ?
O2 Cd1 N2 87.54(13) . . ?
O6 Cd1 N2 155.34(12) . . ?
O4 Cd1 N2 85.42(13) . . ?
N1 Cd1 N2 70.38(13) . . ?
O2 Cd1 O3 100.85(12) . . ?
O6 Cd1 O3 110.35(11) . . ?
O4 Cd1 O3 53.24(11) . . ?
N1 Cd1 O3 145.69(11) . . ?
N2 Cd1 O3 91.92(12) . . ?
C41 N1 C52 118.6(4) . . ?
C41 N1 Cd1 124.4(3) . . ?
C52 N1 Cd1 116.8(3) . . ?
C50 N2 C51 118.4(4) . . ?
C50 N2 Cd1 126.1(3) . . ?
C51 N2 Cd1 115.4(3) . . ?
C1 O1 Sm1 151.1(3) . . ?
C1 O2 Cd1 118.2(3) . . ?
C9 O3 Sm1 139.3(3) . . ?
C9 O3 Cd1 88.5(2) . . ?
Sm1 O3 Cd1 105.05(11) . . ?
C9 O4 Cd1 96.1(3) . . ?
C17 O5 Sm1 167.7(3) . . ?
C17 O6 Cd1 112.9(3) . . ?
C25 O7 Sm1 178.2(3) 2_676 . ?
C25 O8 Sm1 112.4(3) . . ?
C33 O9 Sm1 133.6(3) . . ?
C33 O10 Sm1 140.6(3) 2_676 . ?
O1 C1 O2 124.9(4) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 C2 117.9(4) . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 121.5(4) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C3 C2 120.0(6) . . ?
C3 C4 C5 121.6(6) . . ?
C6 C5 C4 117.4(6) . . ?
C6 C5 C8 120.9(9) . . ?
C4 C5 C8 121.7(8) . . ?
C5 C6 C7 121.6(7) . . ?
C2 C7 C6 121.1(6) . . ?
O4 C9 O3 119.7(4) . . ?
O4 C9 C10 120.7(4) . . ?
O3 C9 C10 119.5(4) . . ?
C11 C10 C15 119.5(5) . . ?
C11 C10 C9 120.5(5) . . ?
C15 C10 C9 119.9(5) . . ?
C10 C11 C12 120.2(8) . . ?
C13 C12 C11 120.5(8) . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 C16 120.4(11) . . ?
C12 C13 C16 119.9(11) . . ?
C13 C14 C15 121.3(8) . . ?
C10 C15 C14 118.7(7) . . ?
O6 C17 O5 122.9(4) . . ?
O6 C17 C18 117.8(3) . . ?
O5 C17 C18 119.3(4) . . ?
C19 C18 C23 118.8(4) . . ?
C19 C18 C17 121.8(4) . . ?
C23 C18 C17 119.4(4) . . ?
C18 C19 C20 119.6(5) . . ?
C19 C20 C21 121.4(5) . . ?
C22 C21 C20 117.4(5) . . ?
C22 C21 C24 121.1(6) . . ?
C20 C21 C24 121.5(6) . . ?
C23 C22 C21 122.2(5) . . ?
C22 C23 C18 120.5(5) . . ?
O8 C25 O7 122.7(4) . 2_676 ?
O8 C25 C26 118.8(4) . . ?
O7 C25 C26 118.5(4) 2_676 . ?
C27 C26 C31 118.5(5) . . ?
C27 C26 C25 120.0(4) . . ?
C31 C26 C25 121.5(4) . . ?
C28 C27 C26 120.8(5) . . ?
C27 C28 C29 120.4(6) . . ?
C30 C29 C28 118.2(6) . . ?
C30 C29 C32 121.8(6) . . ?
C28 C29 C32 120.0(7) . . ?
C29 C30 C31 122.0(5) . . ?
C30 C31 C26 120.1(5) . . ?
O10 C33 O9 124.7(4) 2_676 . ?
O10 C33 C34 116.9(4) 2_676 . ?
O9 C33 C34 118.4(4) . . ?
C35 C34 C39 118.2(4) . . ?
C35 C34 C33 121.8(4) . . ?
C39 C34 C33 120.0(4) . . ?
C36 C35 C34 120.5(5) . . ?
C35 C36 C37 122.3(5) . . ?
C38 C37 C36 117.2(5) . . ?
C38 C37 C40 121.1(6) . . ?
C36 C37 C40 121.7(6) . . ?
C37 C38 C39 121.7(5) . . ?
C38 C39 C34 120.1(5) . . ?
N1 C41 C42 123.6(5) . . ?
C43 C42 C41 118.4(5) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C52 117.5(5) . . ?
C43 C44 C45 123.8(5) . . ?
C52 C44 C45 118.7(6) . . ?
C46 C45 C44 121.3(5) . . ?
C45 C46 C47 121.7(5) . . ?
C51 C47 C48 116.6(5) . . ?
C51 C47 C46 118.9(6) . . ?
C48 C47 C46 124.5(5) . . ?
C49 C48 C47 120.9(5) . . ?
C48 C49 C50 118.4(6) . . ?
N2 C50 C49 123.6(6) . . ?
N2 C51 C47 122.0(5) . . ?
N2 C51 C52 118.4(4) . . ?
C47 C51 C52 119.6(5) . . ?
N1 C52 C44 121.4(5) . . ?
N1 C52 C51 118.7(4) . . ?
C44 C52 C51 119.8(4) . . ?
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 O7 2.304(3) . ?
Sm1 O5 2.326(3) . ?
Sm1 O10 2.335(3) . ?
Sm1 O1 2.366(3) . ?
Sm1 O9 2.407(3) . ?
Sm1 O8 2.422(3) . ?
Sm1 O3 2.436(3) . ?
Cd1 O2 2.217(3) . ?
Cd1 O6 2.219(3) . ?
Cd1 O4 2.348(4) . ?
Cd1 N1 2.347(3) . ?
Cd1 N2 2.396(4) . ?
Cd1 O3 2.497(3) . ?
N1 C41 1.317(6) . ?
N1 C52 1.356(6) . ?
N2 C50 1.322(6) . ?
N2 C51 1.354(6) . ?
O1 C1 1.251(5) . ?
O2 C1 1.255(5) . ?
O3 C9 1.272(5) . ?
O4 C9 1.244(5) . ?
O5 C17 1.261(5) . ?
O6 C17 1.243(5) . ?
O7 C25 1.262(5) 2_676 ?
O8 C25 1.248(5) . ?
O9 C33 1.262(5) . ?
O10 C33 1.258(5) 2_676 ?
C1 C2 1.498(6) . ?
C2 C7 1.366(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.367(9) . ?
C4 C5 1.399(11) . ?
C5 C6 1.353(10) . ?
C5 C8 1.524(9) . ?
C6 C7 1.379(7) . ?
C9 C10 1.484(6) . ?
C10 C11 1.364(8) . ?
C10 C15 1.376(8) . ?
C11 C12 1.398(9) . ?
C12 C13 1.344(13) . ?
C13 C14 1.348(12) . ?
C13 C16 1.521(9) . ?
C14 C15 1.404(9) . ?
C17 C18 1.487(6) . ?
C18 C19 1.380(6) . ?
C18 C23 1.394(6) . ?
C19 C20 1.385(7) . ?
C20 C21 1.394(8) . ?
C21 C22 1.371(8) . ?
C21 C24 1.516(8) . ?
C22 C23 1.355(7) . ?
C25 O7 1.262(5) 2_676 ?
C25 C26 1.490(6) . ?
C26 C27 1.367(7) . ?
C26 C31 1.377(6) . ?
C27 C28 1.375(8) . ?
C28 C29 1.388(8) . ?
C29 C30 1.345(9) . ?
C29 C32 1.532(9) . ?
C30 C31 1.373(8) . ?
C33 O10 1.258(5) 2_676 ?
C33 C34 1.503(6) . ?
C34 C35 1.372(6) . ?
C34 C39 1.386(6) . ?
C35 C36 1.365(7) . ?
C36 C37 1.369(8) . ?
C37 C38 1.369(8) . ?
C37 C40 1.513(7) . ?
C38 C39 1.378(7) . ?
C41 C42 1.390(6) . ?
C42 C43 1.353(8) . ?
C43 C44 1.400(8) . ?
C44 C52 1.410(6) . ?
C44 C45 1.419(8) . ?
C45 C46 1.349(9) . ?
C46 C47 1.419(8) . ?
C47 C51 1.403(6) . ?
C47 C48 1.415(8) . ?
C48 C49 1.343(8) . ?
C49 C50 1.384(8) . ?
C51 C52 1.437(7) . ?
