#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560665.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_1560665
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H104 Cd2 Cl8 N24 O28 Sm'
_chemical_formula_weight         2268.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.333(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.964(3)
_cell_length_b                   21.272(3)
_cell_length_c                   23.239(4)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.60
_cell_volume                     8846(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61303
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7205
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                7689
_reflns_number_total             9425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560665
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.753305(19) 0.285861(16) 0.146887(13) 0.03763(16) Uani 1 1 d . . .
Cd1A Cd 0.73184(6) -0.44224(6) 0.60523(5) 0.0775(4) Uani 0.80 1 d P A 1
Cd1B Cd 0.6867(4) -0.4339(3) 0.5845(3) 0.1077(17) Uani 0.20 1 d P A 2
Cd2 Cd 0.72379(3) -0.06207(3) 0.64390(2) 0.0528(2) Uani 1 1 d . . .
Cl1 Cl 0.84662(15) -0.4920(2) 0.66120(14) 0.1460(15) Uani 1 1 d . . .
Cl2 Cl 0.68348(18) -0.37728(12) 0.67292(13) 0.1151(10) Uani 1 1 d . . .
Cl3 Cl 0.63346(16) -0.52010(16) 0.55901(15) 0.1255(11) Uani 1 1 d . . .
Cl4 Cl 0.7628(3) -0.3859(2) 0.52284(16) 0.230(3) Uani 1 1 d . . .
Cl5 Cl 0.69311(16) -0.13422(18) 0.71329(15) 0.1499(16) Uani 1 1 d . . .
Cl6 Cl 0.74273(13) -0.10168(13) 0.55159(10) 0.0897(7) Uani 1 1 d . . .
Cl7 Cl 0.62095(10) 0.01458(9) 0.61476(9) 0.0621(5) Uani 1 1 d . . .
Cl8 Cl 0.83789(9) -0.00542(8) 0.70120(8) 0.0483(4) Uani 1 1 d . . .
O1 O 0.7727(2) 0.1075(2) 0.2321(2) 0.0482(12) Uani 1 1 d . . .
O2 O 0.9508(2) 0.0665(2) 0.4909(2) 0.0471(12) Uani 1 1 d . . .
O3 O 0.5989(2) 0.0775(2) 0.2491(2) 0.0466(11) Uani 1 1 d . . .
O4 O 0.7875(2) 0.0749(2) 0.5091(2) 0.0403(11) Uani 1 1 d . . .
O5 O 0.5159(3) 0.1986(2) 0.2652(2) 0.0520(13) Uani 1 1 d . . .
O6 O 0.6083(2) 0.3411(2) 0.25311(19) 0.0468(11) Uani 1 1 d . . .
O7 O 0.7573(2) 0.3551(2) 0.52228(19) 0.0450(11) Uani 1 1 d . . .
O8 O 0.9207(3) 0.3569(2) 0.5006(2) 0.0525(12) Uani 1 1 d . . .
O9 O 0.7837(2) 0.3575(2) 0.23294(18) 0.0408(11) Uani 1 1 d . . .
O10 O 0.8643(3) 0.2435(2) 0.2180(2) 0.0483(12) Uani 1 1 d . . .
O11 O 1.0112(3) 0.2167(2) 0.4816(2) 0.0543(13) Uani 1 1 d . . .
O12 O 0.6862(2) 0.21347(17) 0.53742(18) 0.0350(10) Uani 1 1 d . . .
N1 N 0.6706(3) 0.4114(2) 0.3276(2) 0.0307(12) Uani 1 1 d . . .
N2 N 0.5792(3) 0.3553(2) 0.3409(2) 0.0322(12) Uani 1 1 d . . .
N3 N 0.6392(3) 0.3601(2) 0.4501(2) 0.0331(12) Uani 1 1 d . . .
N4 N 0.7303(3) 0.4176(2) 0.4372(2) 0.0349(13) Uani 1 1 d . . .
N5 N 0.7936(3) 0.4183(2) 0.3163(2) 0.0323(12) Uani 1 1 d . . .
N6 N 0.8969(3) 0.3829(2) 0.3037(2) 0.0345(13) Uani 1 1 d . . .
N7 N 0.8535(3) 0.4263(2) 0.4261(2) 0.0395(14) Uani 1 1 d . . .
N8 N 0.9492(3) 0.3749(2) 0.4132(2) 0.0377(13) Uani 1 1 d . . .
N9 N 0.9548(3) 0.1856(2) 0.2864(2) 0.0345(12) Uani 1 1 d . . .
N10 N 0.9635(3) 0.2894(2) 0.2909(2) 0.0367(13) Uani 1 1 d . . .
N11 N 1.0214(3) 0.1745(3) 0.3941(2) 0.0396(13) Uani 1 1 d . . .
N12 N 1.0129(3) 0.2781(2) 0.4006(2) 0.0378(14) Uani 1 1 d . . .
N13 N 0.8940(3) 0.0866(2) 0.2906(2) 0.0329(12) Uani 1 1 d . . .
N14 N 0.8019(3) 0.0297(2) 0.3037(2) 0.0351(13) Uani 1 1 d . . .
N15 N 0.8758(3) 0.0107(2) 0.4088(2) 0.0360(13) Uani 1 1 d . . .
N16 N 0.7566(3) 0.0073(2) 0.4276(2) 0.0333(12) Uani 1 1 d . . .
N17 N 0.9660(3) 0.0705(2) 0.3967(2) 0.0369(13) Uani 1 1 d . . .
N18 N 0.6836(3) 0.0162(2) 0.3209(2) 0.0353(13) Uani 1 1 d . . .
N19 N 0.5849(3) 0.0518(2) 0.3412(2) 0.0308(12) Uani 1 1 d . . .
N20 N 0.6659(3) 0.0602(2) 0.4463(2) 0.0318(12) Uani 1 1 d . . .
N21 N 0.5287(3) 0.2532(2) 0.3541(2) 0.0300(12) Uani 1 1 d . . .
N22 N 0.5244(3) 0.1490(2) 0.3545(2) 0.0323(12) Uani 1 1 d . . .
N23 N 0.5867(3) 0.2588(2) 0.4640(2) 0.0298(12) Uani 1 1 d . . .
N24 N 0.6027(3) 0.1561(2) 0.4619(2) 0.0299(12) Uani 1 1 d . . .
C1 C 0.7124(4) 0.3753(3) 0.4746(3) 0.0357(16) Uani 1 1 d . . .
C2 C 0.6657(3) 0.4357(3) 0.3857(3) 0.0327(15) Uani 1 1 d . . .
C3 C 0.6009(3) 0.3952(3) 0.3946(2) 0.0303(14) Uani 1 1 d . . .
C4 C 0.6192(3) 0.3668(3) 0.3028(3) 0.0336(15) Uani 1 1 d . . .
C5 C 0.6486(4) 0.5053(3) 0.3837(3) 0.0428(17) Uani 1 1 d . . .
H5A H 0.6870 0.5284 0.3735 0.051 Uiso 1 1 calc R . .
H5B H 0.6491 0.5191 0.4236 0.051 Uiso 1 1 calc R . .
C6 C 0.5725(4) 0.5194(3) 0.3366(3) 0.054(2) Uani 1 1 d . . .
H6A H 0.5612 0.5636 0.3388 0.065 Uiso 1 1 calc R . .
H6B H 0.5747 0.5113 0.2962 0.065 Uiso 1 1 calc R . .
C7 C 0.5100(4) 0.4805(3) 0.3459(3) 0.0513(19) Uani 1 1 d . . .
H7A H 0.4856 0.4567 0.3090 0.062 Uiso 1 1 calc R . .
H7B H 0.4732 0.5084 0.3528 0.062 Uiso 1 1 calc R . .
C8 C 0.5380(4) 0.4351(3) 0.3996(3) 0.0423(17) Uani 1 1 d . . .
H8A H 0.5548 0.4589 0.4373 0.051 Uiso 1 1 calc R . .
H8B H 0.4972 0.4082 0.4007 0.051 Uiso 1 1 calc R . .
C9 C 0.6019(4) 0.3232(3) 0.4843(3) 0.0337(15) Uani 1 1 d . . .
H9A H 0.6328 0.3232 0.5269 0.040 Uiso 1 1 calc R . .
H9B H 0.5550 0.3435 0.4813 0.040 Uiso 1 1 calc R . .
C10 C 0.5147(3) 0.3140(3) 0.3238(3) 0.0368(16) Uani 1 1 d . . .
H10A H 0.4984 0.3074 0.2801 0.044 Uiso 1 1 calc R . .
H10B H 0.4743 0.3346 0.3334 0.044 Uiso 1 1 calc R . .
C11 C 0.5233(3) 0.2002(3) 0.3197(3) 0.0365(16) Uani 1 1 d . . .
C12 C 0.5220(3) 0.2394(3) 0.4136(3) 0.0320(15) Uani 1 1 d . . .
C13 C 0.5292(3) 0.1662(3) 0.4175(3) 0.0330(15) Uani 1 1 d . . .
C14 C 0.4491(4) 0.2626(3) 0.4190(3) 0.0386(16) Uani 1 1 d . . .
H14A H 0.4078 0.2475 0.3845 0.046 Uiso 1 1 calc R . .
H14B H 0.4482 0.3081 0.4182 0.046 Uiso 1 1 calc R . .
C15 C 0.4665(3) 0.1358(3) 0.4361(3) 0.0374(15) Uani 1 1 d . . .
H15A H 0.4197 0.1382 0.4025 0.045 Uiso 1 1 calc R . .
H15B H 0.4779 0.0918 0.4458 0.045 Uiso 1 1 calc R . .
C16 C 0.4588(4) 0.1695(3) 0.4912(3) 0.0477(18) Uani 1 1 d . . .
H16A H 0.5055 0.1659 0.5248 0.057 Uiso 1 1 calc R . .
H16B H 0.4203 0.1490 0.5034 0.057 Uiso 1 1 calc R . .
C17 C 0.4391(5) 0.2389(3) 0.4796(3) 0.058(2) Uani 1 1 d . . .
H17A H 0.4708 0.2635 0.5135 0.070 Uiso 1 1 calc R . .
H17B H 0.3877 0.2454 0.4776 0.070 Uiso 1 1 calc R . .
C18 C 0.5151(3) 0.0863(3) 0.3301(3) 0.0343(15) Uani 1 1 d . . .
H18A H 0.4895 0.0885 0.2865 0.041 Uiso 1 1 calc R . .
H18B H 0.4835 0.0629 0.3478 0.041 Uiso 1 1 calc R . .
C19 C 0.6319(3) 0.0942(3) 0.4848(3) 0.0321(15) Uani 1 1 d . . .
H19A H 0.5913 0.0690 0.4892 0.039 Uiso 1 1 calc R . .
H19B H 0.6688 0.0991 0.5250 0.039 Uiso 1 1 calc R . .
C20 C 0.6207(3) 0.0520(3) 0.2987(3) 0.0332(15) Uani 1 1 d . . .
C21 C 0.6312(3) 0.2094(3) 0.4916(3) 0.0276(14) Uani 1 1 d . . .
C22 C 0.6255(3) 0.0174(3) 0.3960(3) 0.0323(15) Uani 1 1 d . . .
C23 C 0.6909(3) -0.0138(3) 0.3792(3) 0.0346(15) Uani 1 1 d . . .
C24 C 0.7408(4) 0.0497(3) 0.4650(3) 0.0327(15) Uani 1 1 d . . .
C25 C 0.6831(4) -0.0846(3) 0.3746(3) 0.0454(17) Uani 1 1 d . . .
H25A H 0.6950 -0.1023 0.4152 0.055 Uiso 1 1 calc R . .
H25B H 0.7180 -0.1015 0.3562 0.055 Uiso 1 1 calc R . .
C26 C 0.6033(4) -0.1032(3) 0.3362(3) 0.0540(19) Uani 1 1 d . . .
H26A H 0.5999 -0.1487 0.3332 0.065 Uiso 1 1 calc R . .
H26B H 0.5920 -0.0864 0.2953 0.065 Uiso 1 1 calc R . .
C27 C 0.5458(4) -0.0786(3) 0.3641(3) 0.0426(17) Uani 1 1 d . . .
H27A H 0.5262 -0.1138 0.3807 0.051 Uiso 1 1 calc R . .
H27B H 0.5046 -0.0597 0.3322 0.051 Uiso 1 1 calc R . .
C28 C 0.5785(4) -0.0299(3) 0.4149(3) 0.0408(16) Uani 1 1 d . . .
H28A H 0.5381 -0.0085 0.4238 0.049 Uiso 1 1 calc R . .
H28B H 0.6088 -0.0511 0.4518 0.049 Uiso 1 1 calc R . .
C29 C 0.8306(3) -0.0186(3) 0.4413(3) 0.0427(17) Uani 1 1 d . . .
H29A H 0.8262 -0.0631 0.4317 0.051 Uiso 1 1 calc R . .
H29B H 0.8566 -0.0146 0.4848 0.051 Uiso 1 1 calc R . .
O1W O 0.7057(4) 0.2382(2) 0.2216(3) 0.0789(18) Uani 1 1 d . . .
O2W O 0.6375(2) 0.3423(2) 0.1372(2) 0.0544(12) Uani 1 1 d . . .
O3W O 0.7888(3) 0.3875(2) 0.11793(19) 0.0523(12) Uani 1 1 d . . .
O4W O 0.8454(4) 0.2657(3) 0.0983(3) 0.095(2) Uani 1 1 d . . .
O5W O 0.7414(3) 0.1754(2) 0.12732(18) 0.0504(12) Uani 1 1 d . . .
O7W O 0.8824(5) 0.3204(3) 0.0076(4) 0.134(3) Uani 1 1 d . . .
O8W O 0.9395(6) 0.1674(4) 0.1212(3) 0.177(5) Uani 1 1 d . . .
O9W O 0.5479(6) -0.4004(4) 0.4769(4) 0.148(3) Uani 1 1 d . . .
O6W O 0.5835(5) -0.6354(5) 0.6441(4) 0.170(4) Uani 1 1 d . . .
C30 C 1.0322(3) 0.1095(3) 0.4161(3) 0.0473(18) Uani 1 1 d . . .
H30A H 1.0702 0.0903 0.4023 0.057 Uiso 1 1 calc R . .
H30B H 1.0512 0.1102 0.4603 0.057 Uiso 1 1 calc R . .
C31 C 0.7283(3) 0.0020(3) 0.2833(3) 0.0393(16) Uani 1 1 d . . .
H31A H 0.7021 0.0165 0.2421 0.047 Uiso 1 1 calc R . .
H31B H 0.7334 -0.0432 0.2817 0.047 Uiso 1 1 calc R . .
C32 C 0.8186(4) 0.0777(3) 0.2718(3) 0.0356(16) Uani 1 1 d . . .
C33 C 0.9319(4) 0.0509(3) 0.4366(3) 0.0383(16) Uani 1 1 d . . .
C34 C 0.8689(3) 0.0000(3) 0.3459(3) 0.0366(16) Uani 1 1 d . . .
C35 C 0.9341(3) 0.0403(3) 0.3373(3) 0.0371(16) Uani 1 1 d . . .
C36 C 0.8758(4) -0.0694(3) 0.3310(3) 0.0461(18) Uani 1 1 d . . .
H36A H 0.8376 -0.0933 0.3406 0.055 Uiso 1 1 calc R . .
H36B H 0.8672 -0.0737 0.2877 0.055 Uiso 1 1 calc R . .
C37 C 0.9885(4) 0.0010(3) 0.3179(3) 0.0506(19) Uani 1 1 d . . .
H37A H 1.0310 0.0265 0.3183 0.061 Uiso 1 1 calc R . .
H37B H 0.9644 -0.0140 0.2766 0.061 Uiso 1 1 calc R . .
C38 C 1.0154(4) -0.0552(3) 0.3608(4) 0.058(2) Uani 1 1 d . . .
H38A H 1.0480 -0.0810 0.3461 0.069 Uiso 1 1 calc R . .
H38B H 1.0444 -0.0399 0.4010 0.069 Uiso 1 1 calc R . .
C39 C 0.9513(4) -0.0958(3) 0.3660(4) 0.060(2) Uani 1 1 d . . .
H39A H 0.9556 -0.1376 0.3510 0.072 Uiso 1 1 calc R . .
H39B H 0.9556 -0.0994 0.4087 0.072 Uiso 1 1 calc R . .
C40 C 0.9291(3) 0.1257(3) 0.2579(3) 0.0389(16) Uani 1 1 d . . .
H40A H 0.8939 0.1332 0.2174 0.047 Uiso 1 1 calc R . .
H40B H 0.9714 0.1032 0.2533 0.047 Uiso 1 1 calc R . .
C41 C 1.0143(3) 0.2221(3) 0.4301(3) 0.0400(17) Uani 1 1 d . . .
C42 C 1.0247(3) 0.1959(3) 0.3356(3) 0.0370(16) Uani 1 1 d . . .
C43 C 1.0274(4) 0.2696(3) 0.3429(3) 0.0398(17) Uani 1 1 d . . .
C44 C 1.0926(3) 0.1719(3) 0.3210(3) 0.0498(18) Uani 1 1 d . . .
H44A H 1.0850 0.1280 0.3090 0.060 Uiso 1 1 calc R . .
H44B H 1.1364 0.1745 0.3573 0.060 Uiso 1 1 calc R . .
C45 C 1.0995(4) 0.2978(4) 0.3423(3) 0.054(2) Uani 1 1 d . . .
H45A H 1.1397 0.2841 0.3782 0.064 Uiso 1 1 calc R . .
H45B H 1.0963 0.3433 0.3440 0.064 Uiso 1 1 calc R . .
C46 C 1.1177(5) 0.2791(4) 0.2852(4) 0.065(2) Uani 1 1 d . . .
H46A H 1.0867 0.3035 0.2509 0.078 Uiso 1 1 calc R . .
H46B H 1.1694 0.2896 0.2912 0.078 Uiso 1 1 calc R . .
C47 C 1.1058(4) 0.2099(4) 0.2698(4) 0.059(2) Uani 1 1 d . . .
H47A H 1.1492 0.1934 0.2618 0.071 Uiso 1 1 calc R . .
H47B H 1.0630 0.2051 0.2330 0.071 Uiso 1 1 calc R . .
C48 C 1.0181(3) 0.3382(3) 0.4320(3) 0.0443(17) Uani 1 1 d . . .
H48A H 1.0573 0.3629 0.4249 0.053 Uiso 1 1 calc R . .
H48B H 1.0326 0.3303 0.4755 0.053 Uiso 1 1 calc R . .
C49 C 0.9424(3) 0.3534(3) 0.2727(3) 0.0379(16) Uani 1 1 d . . .
H49A H 0.9874 0.3781 0.2799 0.045 Uiso 1 1 calc R . .
H49B H 0.9154 0.3540 0.2292 0.045 Uiso 1 1 calc R . .
C50 C 0.8219(4) 0.3837(3) 0.2813(3) 0.0318(15) Uani 1 1 d . . .
C51 C 0.8543(3) 0.4485(3) 0.3669(3) 0.0331(15) Uani 1 1 d . . .
C52 C 0.9250(3) 0.4171(3) 0.3600(3) 0.0368(16) Uani 1 1 d . . .
C53 C 0.9085(4) 0.3840(3) 0.4507(3) 0.0379(16) Uani 1 1 d . . .
C54 C 0.8545(4) 0.5187(3) 0.3622(3) 0.0438(17) Uani 1 1 d . . .
H54A H 0.8112 0.5355 0.3703 0.053 Uiso 1 1 calc R . .
H54B H 0.8508 0.5305 0.3210 0.053 Uiso 1 1 calc R . .
C55 C 0.9253(4) 0.5476(3) 0.4071(4) 0.061(2) Uani 1 1 d . . .
H55A H 0.9304 0.5903 0.3944 0.073 Uiso 1 1 calc R . .
H55B H 0.9199 0.5495 0.4471 0.073 Uiso 1 1 calc R . .
C56 C 0.9955(4) 0.5118(4) 0.4118(3) 0.061(2) Uani 1 1 d . . .
H56A H 1.0124 0.4897 0.4504 0.073 Uiso 1 1 calc R . .
H56B H 1.0343 0.5413 0.4113 0.073 Uiso 1 1 calc R . .
C57 C 0.9844(4) 0.4649(3) 0.3605(3) 0.0496(18) Uani 1 1 d . . .
H57A H 1.0311 0.4434 0.3655 0.060 Uiso 1 1 calc R . .
H57B H 0.9697 0.4870 0.3218 0.060 Uiso 1 1 calc R . .
C58 C 0.7160(3) 0.4387(3) 0.2945(3) 0.0377(16) Uani 1 1 d . . .
H58A H 0.6943 0.4277 0.2517 0.045 Uiso 1 1 calc R . .
H58B H 0.7145 0.4841 0.2976 0.045 Uiso 1 1 calc R . .
C59 C 0.8025(4) 0.4480(3) 0.4571(3) 0.0398(16) Uani 1 1 d . . .
H59A H 0.8257 0.4412 0.5005 0.048 Uiso 1 1 calc R . .
H59B H 0.7951 0.4929 0.4505 0.048 Uiso 1 1 calc R . .
C60 C 0.9217(4) 0.2392(3) 0.2619(3) 0.0359(16) 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'
Cl Cl 0.1484 0.1585 '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
O10 Sm1 O5W 76.49(15) . .
O10 Sm1 O4W 69.33(18) . .
O5W Sm1 O4W 76.9(2) . .
O10 Sm1 O3W 105.48(15) . .
O5W Sm1 O3W 147.26(15) . .
O4W Sm1 O3W 73.59(18) . .
O10 Sm1 O9 75.59(14) . .
O5W Sm1 O9 139.10(14) . .
O4W Sm1 O9 119.1(2) . .
O3W Sm1 O9 69.93(14) . .
O10 Sm1 O1W 78.4(2) . .
O5W Sm1 O1W 72.04(16) . .
O4W Sm1 O1W 139.39(19) . .
O3W Sm1 O1W 140.70(16) . .
O9 Sm1 O1W 73.50(16) . .
O10 Sm1 O12 139.69(14) . 4_565
O5W Sm1 O12 79.83(13) . 4_565
O4W Sm1 O12 73.8(2) . 4_565
O3W Sm1 O12 78.60(13) . 4_565
O9 Sm1 O12 139.06(13) . 4_565
O1W Sm1 O12 123.99(18) . 4_565
O10 Sm1 O2W 144.05(15) . .
O5W Sm1 O2W 116.07(16) . .
O4W Sm1 O2W 144.22(17) . .
O3W Sm1 O2W 81.99(16) . .
O9 Sm1 O2W 74.27(14) . .
O1W Sm1 O2W 74.67(19) . .
O12 Sm1 O2W 76.03(14) 4_565 .
Cl1 Cd1A Cl3 111.30(14) . .
Cl1 Cd1A Cl2 111.30(12) . .
Cl3 Cd1A Cl2 105.38(12) . .
Cl1 Cd1A Cl4 103.21(17) . .
Cl3 Cd1A Cl4 109.05(13) . .
Cl2 Cd1A Cl4 116.71(16) . .
Cl3 Cd1B Cl2 122.5(3) . .
Cl3 Cd1B Cl4 120.2(3) . .
Cl2 Cd1B Cl4 117.3(3) . .
Cl5 Cd2 Cl6 120.15(14) . .
Cl5 Cd2 Cl8 108.20(9) . .
Cl6 Cd2 Cl8 106.69(7) . .
Cl5 Cd2 Cl7 105.01(10) . .
Cl6 Cd2 Cl7 108.73(8) . .
Cl8 Cd2 Cl7 107.51(6) . .
Cd1B Cl2 Cd1A 19.95(15) . .
Cd1B Cl3 Cd1A 19.38(18) . .
Cd1A Cl4 Cd1B 19.33(15) . .
C50 O9 Sm1 158.5(4) . .
C60 O10 Sm1 160.8(4) . .
C21 O12 Sm1 155.5(4) . 4_566
C4 N1 C58 121.7(5) . .
C4 N1 C2 112.6(5) . .
C58 N1 C2 124.9(5) . .
C4 N2 C10 122.0(5) . .
C4 N2 C3 113.1(5) . .
C10 N2 C3 124.2(5) . .
C1 N3 C9 121.1(5) . .
C1 N3 C3 113.0(5) . .
C9 N3 C3 124.6(5) . .
C1 N4 C59 120.0(5) . .
C1 N4 C2 112.3(5) . .
C59 N4 C2 126.5(5) . .
C50 N5 C58 121.1(5) . .
C50 N5 C51 110.9(5) . .
C58 N5 C51 125.0(5) . .
C50 N6 C52 111.9(5) . .
C50 N6 C49 123.0(5) . .
C52 N6 C49 125.0(5) . .
C53 N7 C59 123.1(5) . .
C53 N7 C51 111.6(5) . .
C59 N7 C51 125.2(5) . .
C53 N8 C48 121.9(5) . .
C53 N8 C52 111.6(5) . .
C48 N8 C52 125.2(5) . .
C60 N9 C40 121.3(5) . .
C60 N9 C42 112.6(5) . .
C40 N9 C42 125.2(5) . .
C60 N10 C49 122.3(5) . .
C60 N10 C43 111.7(5) . .
C49 N10 C43 126.0(5) . .
C41 N11 C42 112.9(5) . .
C41 N11 C30 121.5(5) . .
C42 N11 C30 125.3(5) . .
C41 N12 C48 121.7(5) . .
C41 N12 C43 111.7(5) . .
C48 N12 C43 124.4(5) . .
C32 N13 C40 122.4(5) . .
C32 N13 C35 111.9(5) . .
C40 N13 C35 124.1(5) . .
C32 N14 C31 120.2(5) . .
C32 N14 C34 112.4(5) . .
C31 N14 C34 125.0(5) . .
C33 N15 C34 112.1(5) . .
C33 N15 C29 121.9(5) . .
C34 N15 C29 125.9(5) . .
C24 N16 C29 121.3(5) . .
C24 N16 C23 113.0(5) . .
C29 N16 C23 125.3(5) . .
C33 N17 C30 121.6(5) . .
C33 N17 C35 111.6(5) . .
C30 N17 C35 126.2(5) . .
C20 N18 C31 120.4(5) . .
C20 N18 C23 113.3(5) . .
C31 N18 C23 125.3(5) . .
C20 N19 C22 112.8(5) . .
C20 N19 C18 120.6(5) . .
C22 N19 C18 126.6(5) . .
C24 N20 C19 120.8(5) . .
C24 N20 C22 111.5(5) . .
C19 N20 C22 124.8(5) . .
C11 N21 C10 119.0(5) . .
C11 N21 C12 112.0(5) . .
C10 N21 C12 125.3(5) . .
C11 N22 C18 122.4(5) . .
C11 N22 C13 112.1(5) . .
C18 N22 C13 125.3(5) . .
C21 N23 C9 123.3(5) . .
C21 N23 C12 112.8(5) . .
C9 N23 C12 123.8(5) . .
C21 N24 C13 111.6(5) . .
C21 N24 C19 122.4(5) . .
C13 N24 C19 123.6(5) . .
O7 C1 N3 127.0(6) . .
O7 C1 N4 124.0(6) . .
N3 C1 N4 109.0(5) . .
N4 C2 N1 111.7(5) . .
N4 C2 C5 113.4(5) . .
N1 C2 C5 113.1(5) . .
N4 C2 C3 103.3(4) . .
N1 C2 C3 102.5(4) . .
C5 C2 C3 111.8(5) . .
N2 C3 N3 112.1(5) . .
N2 C3 C8 113.0(5) . .
N3 C3 C8 113.5(5) . .
N2 C3 C2 102.6(4) . .
N3 C3 C2 102.4(4) . .
C8 C3 C2 112.2(5) . .
O6 C4 N1 126.1(5) . .
O6 C4 N2 124.8(6) . .
N1 C4 N2 109.0(5) . .
C2 C5 C6 110.9(5) . .
C7 C6 C5 112.9(6) . .
C6 C7 C8 112.6(6) . .
C3 C8 C7 111.4(5) . .
N23 C9 N3 114.5(5) . .
N2 C10 N21 113.9(5) . .
O5 C11 N22 124.7(6) . .
O5 C11 N21 125.9(6) . .
N22 C11 N21 109.4(5) . .
N23 C12 N21 113.2(5) . .
N23 C12 C14 113.1(5) . .
N21 C12 C14 112.5(5) . .
N23 C12 C13 101.7(4) . .
N21 C12 C13 102.8(4) . .
C14 C12 C13 112.5(5) . .
N24 C13 N22 113.4(5) . .
N24 C13 C15 112.9(5) . .
N22 C13 C15 111.9(5) . .
N24 C13 C12 103.5(4) . .
N22 C13 C12 102.2(4) . .
C15 C13 C12 112.1(5) . .
C12 C14 C17 110.9(5) . .
C16 C15 C13 109.7(5) . .
C15 C16 C17 113.3(5) . .
C16 C17 C14 112.0(5) . .
N22 C18 N19 114.3(5) . .
N24 C19 N20 114.6(5) . .
O3 C20 N18 126.0(6) . .
O3 C20 N19 126.1(6) . .
N18 C20 N19 107.9(5) . .
O12 C21 N24 126.0(5) . .
O12 C21 N23 124.8(5) . .
N24 C21 N23 109.1(5) . .
N19 C22 N20 111.7(5) . .
N19 C22 C28 113.6(5) . .
N20 C22 C28 112.5(5) . .
N19 C22 C23 103.3(4) . .
N20 C22 C23 102.3(4) . .
C28 C22 C23 112.6(5) . .
N16 C23 N18 112.1(5) . .
N16 C23 C25 113.8(5) . .
N18 C23 C25 113.2(5) . .
N16 C23 C22 102.8(4) . .
N18 C23 C22 101.9(4) . .
C25 C23 C22 111.9(5) . .
O4 C24 N16 124.9(6) . .
O4 C24 N20 125.7(6) . .
N16 C24 N20 109.5(5) . .
C23 C25 C26 110.7(5) . .
C25 C26 C27 111.5(5) . .
C26 C27 C28 113.1(5) . .
C22 C28 C27 110.7(5) . .
N16 C29 N15 114.8(5) . .
N17 C30 N11 115.2(5) . .
N18 C31 N14 114.6(5) . .
O1 C32 N14 124.6(6) . .
O1 C32 N13 125.5(6) . .
N14 C32 N13 109.9(5) . .
O2 C33 N15 125.0(6) . .
O2 C33 N17 124.7(6) . .
N15 C33 N17 110.3(6) . .
N15 C34 N14 112.2(5) . .
N15 C34 C36 113.3(5) . .
N14 C34 C36 112.6(5) . .
N15 C34 C35 103.4(5) . .
N14 C34 C35 102.9(5) . .
C36 C34 C35 111.6(5) . .
N17 C35 N13 110.7(5) . .
N17 C35 C37 114.6(5) . .
N13 C35 C37 112.8(5) . .
N17 C35 C34 102.5(5) . .
N13 C35 C34 102.8(4) . .
C37 C35 C34 112.2(5) . .
C39 C36 C34 112.0(6) . .
C35 C37 C38 110.6(5) . .
C39 C38 C37 113.0(6) . .
C36 C39 C38 112.7(6) . .
N13 C40 N9 114.6(5) . .
O11 C41 N11 125.7(6) . .
O11 C41 N12 124.9(6) . .
N11 C41 N12 109.4(6) . .
N9 C42 N11 112.2(5) . .
N9 C42 C44 113.1(5) . .
N11 C42 C44 113.8(5) . .
N9 C42 C43 102.9(5) . .
N11 C42 C43 102.7(5) . .
C44 C42 C43 111.0(5) . .
N10 C43 N12 111.4(5) . .
N10 C43 C45 112.7(5) . .
N12 C43 C45 114.0(5) . .
N10 C43 C42 102.1(5) . .
N12 C43 C42 102.4(5) . .
C45 C43 C42 113.3(6) . .
C42 C44 C47 111.3(6) . .
C43 C45 C46 111.9(6) . .
C47 C46 C45 113.5(6) . .
C46 C47 C44 112.5(6) . .
N12 C48 N8 114.5(5) . .
N6 C49 N10 114.7(5) . .
O9 C50 N5 124.3(6) . .
O9 C50 N6 124.6(6) . .
N5 C50 N6 111.1(5) . .
N7 C51 N5 110.9(5) . .
N7 C51 C54 113.2(5) . .
N5 C51 C54 113.2(5) . .
N7 C51 C52 103.6(5) . .
N5 C51 C52 101.5(4) . .
C54 C51 C52 113.5(5) . .
N6 C52 N8 112.0(5) . .
N6 C52 C57 113.5(5) . .
N8 C52 C57 112.2(5) . .
N6 C52 C51 103.9(5) . .
N8 C52 C51 102.4(5) . .
C57 C52 C51 112.0(5) . .
O8 C53 N7 125.5(6) . .
O8 C53 N8 124.3(6) . .
N7 C53 N8 110.2(5) . .
C51 C54 C55 112.0(6) . .
C56 C55 C54 113.7(6) . .
C55 C56 C57 112.7(6) . .
C56 C57 C52 111.0(6) . .
N5 C58 N1 113.8(5) . .
N4 C59 N7 114.4(5) . .
O10 C60 N9 125.6(6) . .
O10 C60 N10 124.2(6) . .
N9 C60 N10 110.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O10 2.382(5) .
Sm1 O5W 2.389(5) .
Sm1 O4W 2.412(5) .
Sm1 O3W 2.425(4) .
Sm1 O9 2.427(4) .
Sm1 O1W 2.428(5) .
Sm1 O12 2.439(4) 4_565
Sm1 O2W 2.447(4) .
Cd1A Cl1 2.382(3) .
Cd1A Cl3 2.460(3) .
Cd1A Cl2 2.486(3) .
Cd1A Cl4 2.488(4) .
Cd1B Cl3 2.083(6) .
Cd1B Cl2 2.400(6) .
Cd1B Cl4 2.559(7) .
Cd2 Cl5 2.432(3) .
Cd2 Cl6 2.440(2) .
Cd2 Cl8 2.4493(17) .
Cd2 Cl7 2.4589(19) .
O1 C32 1.217(7) .
O2 C33 1.238(7) .
O3 C20 1.216(7) .
O4 C24 1.234(7) .
O5 C11 1.229(7) .
O6 C4 1.231(7) .
O7 C1 1.230(7) .
O8 C53 1.246(7) .
O9 C50 1.249(7) .
O10 C60 1.224(8) .
O11 C41 1.223(8) .
O12 C21 1.222(7) .
O12 Sm1 2.439(4) 4_566
N1 C4 1.346(8) .
N1 C58 1.454(8) .
N1 C2 1.477(7) .
N2 C4 1.365(8) .
N2 C10 1.450(8) .
N2 C3 1.454(7) .
N3 C1 1.354(8) .
N3 C9 1.456(7) .
N3 C3 1.459(7) .
N4 C1 1.368(8) .
N4 C59 1.445(8) .
N4 C2 1.453(8) .
N5 C50 1.334(8) .
N5 C58 1.455(8) .
N5 C51 1.492(7) .
N6 C50 1.343(8) .
N6 C52 1.435(8) .
N6 C49 1.439(8) .
N7 C53 1.353(8) .
N7 C59 1.459(8) .
N7 C51 1.460(8) .
N8 C53 1.356(8) .
N8 C48 1.459(8) .
N8 C52 1.473(8) .
N9 C60 1.335(8) .
N9 C40 1.443(8) .
N9 C42 1.452(8) .
N10 C60 1.366(8) .
N10 C49 1.443(8) .
N10 C43 1.462(8) .
N11 C41 1.350(8) .
N11 C42 1.455(8) .
N11 C30 1.464(8) .
N12 C41 1.371(8) .
N12 C48 1.457(8) .
N12 C43 1.466(8) .
N13 C32 1.362(8) .
N13 C40 1.430(8) .
N13 C35 1.476(8) .
N14 C32 1.358(8) .
N14 C31 1.442(8) .
N14 C34 1.467(8) .
N15 C33 1.351(8) .
N15 C34 1.443(8) .
N15 C29 1.456(8) .
N16 C24 1.353(8) .
N16 C29 1.442(8) .
N16 C23 1.447(7) .
N17 C33 1.360(8) .
N17 C30 1.447(8) .
N17 C35 1.461(8) .
N18 C20 1.364(8) .
N18 C31 1.436(8) .
N18 C23 1.463(8) .
N19 C20 1.371(8) .
N19 C22 1.450(7) .
N19 C18 1.459(8) .
N20 C24 1.358(8) .
N20 C19 1.458(8) .
N20 C22 1.478(7) .
N21 C11 1.365(8) .
N21 C10 1.454(8) .
N21 C12 1.459(7) .
N22 C11 1.351(8) .
N22 C18 1.438(8) .
N22 C13 1.482(7) .
N23 C21 1.366(7) .
N23 C9 1.447(8) .
N23 C12 1.448(8) .
N24 C21 1.344(7) .
N24 C13 1.451(7) .
N24 C19 1.458(7) .
C2 C5 1.513(9) .
C2 C3 1.570(8) .
C3 C8 1.498(9) .
C5 C6 1.526(9) .
C6 C7 1.518(10) .
C7 C8 1.527(9) .
C12 C14 1.513(9) .
C12 C13 1.563(9) .
C13 C15 1.536(8) .
C14 C17 1.564(9) .
C15 C16 1.518(9) .
C16 C17 1.524(10) .
C22 C28 1.505(8) .
C22 C23 1.566(9) .
C23 C25 1.512(9) .
C25 C26 1.532(9) .
C26 C27 1.534(9) .
C27 C28 1.539(9) .
C34 C36 1.530(9) .
C34 C35 1.572(9) .
C35 C37 1.508(9) .
C36 C39 1.503(10) .
C37 C38 1.532(10) .
C38 C39 1.527(10) .
C42 C44 1.523(9) .
C42 C43 1.575(9) .
C43 C45 1.499(9) .
C44 C47 1.527(10) .
C45 C46 1.531(11) .
C46 C47 1.513(10) .
C51 C54 1.496(9) .
C51 C52 1.554(9) .
C52 C57 1.515(9) .
C54 C55 1.530(10) .
C55 C56 1.506(11) .
C56 C57 1.514(10) .
