#------------------------------------------------------------------------------
#$Date: 2019-10-14 10:58:13 +0300 (Mon, 14 Oct 2019) $
#$Revision: 219331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234585.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_7234585
loop_
_publ_author_name
'Liang Li'
'Qiang Chen'
'Zhigang Niu'
'Xinhui Zhou'
'Tao Yang'
'Wei Huang'
_publ_section_title
;
 Lanthanide metal-organic frameworks assembled from a fluorene-based
 ligand: selective sensing of Pb2+ and Fe3+ ions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1900
_journal_page_last               1905
_journal_paper_doi               10.1039/C5TC04320D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C118 H108 N4 O28 Sm4, 15(H2O)'
_chemical_formula_sum            'C118 H138 N4 O43 Sm4'
_chemical_formula_weight         2901.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.171(4)
_cell_angle_beta                 103.627(5)
_cell_angle_gamma                112.671(6)
_cell_formula_units_Z            1
_cell_length_a                   11.4087(8)
_cell_length_b                   13.6584(8)
_cell_length_c                   24.0230(12)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      1.9
_cell_volume                     3312.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            whiteless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.015
_refine_diff_density_min         -2.731
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0827P)²+50.0286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                8923
_reflns_number_total             11677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1900.cif
_cod_data_source_block           Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3312.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234585
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 0.37573(6) 0.29807(5) 0.51771(3) 0.0325(2) Uani 1 1 d . . .
Sm2 Sm 0.64698(7) -0.40226(5) 0.96206(3) 0.0394(2) Uani 1 1 d . . .
C1 C -0.2930(15) 0.5044(12) 0.0771(6) 0.049(4) Uani 1 1 d . . .
C2 C -0.2165(14) 0.4749(12) 0.1295(6) 0.046(3) Uani 1 1 d . . .
C3 C -0.2785(14) 0.3822(12) 0.1505(6) 0.049(4) Uani 1 1 d . . .
H3 H -0.3674 0.3391 0.1328 0.059 Uiso 1 1 calc R . .
C4 C -0.2110(14) 0.3526(12) 0.1971(6) 0.050(4) Uani 1 1 d . . .
H4 H -0.2525 0.2902 0.2113 0.060 Uiso 1 1 calc R . .
C5 C -0.0762(13) 0.4208(11) 0.2226(6) 0.037(3) Uani 1 1 d . . .
C6 C 0.0207(13) 0.4142(11) 0.2734(5) 0.037(3) Uani 1 1 d . . .
C7 C 0.0081(13) 0.3377(11) 0.3105(6) 0.046(3) Uani 1 1 d . . .
H7 H -0.0697 0.2758 0.3033 0.055 Uiso 1 1 calc R . .
C8 C 0.1133(16) 0.3558(11) 0.3580(6) 0.049(4) Uani 1 1 d . . .
H8 H 0.1061 0.3056 0.3831 0.059 Uiso 1 1 calc R . .
C9 C 0.2297(13) 0.4477(10) 0.3690(5) 0.037(3) Uani 1 1 d . . .
C10 C 0.3414(14) 0.4707(10) 0.4216(6) 0.039(3) Uani 1 1 d . . .
C11 C 0.2426(13) 0.5213(11) 0.3301(6) 0.041(3) Uani 1 1 d . . .
H11 H 0.3222 0.5811 0.3362 0.049 Uiso 1 1 calc R . .
C12 C 0.1400(14) 0.5058(11) 0.2839(6) 0.043(3) Uani 1 1 d . . .
C13 C 0.1261(14) 0.5762(12) 0.2383(6) 0.047(4) Uani 1 1 d . . .
C14 C 0.2277(15) 0.5883(17) 0.2030(8) 0.074(6) Uani 1 1 d . . .
H14A H 0.2198 0.5187 0.1879 0.088 Uiso 1 1 d R . .
H14B H 0.3147 0.6283 0.2283 0.088 Uiso 1 1 d R . .
H14C H 0.2119 0.6261 0.1711 0.088 Uiso 1 1 d R . .
C15 C 0.1462(18) 0.6873(13) 0.2656(8) 0.076(6) Uani 1 1 d . . .
H15A H 0.1296 0.7269 0.2347 0.091 Uiso 1 1 d R . .
H15B H 0.2347 0.7250 0.2898 0.091 Uiso 1 1 d R . .
H15C H 0.0862 0.6800 0.2888 0.091 Uiso 1 1 d R . .
C16 C -0.0143(14) 0.5141(12) 0.2016(6) 0.045(3) Uani 1 1 d . . .
C17 C -0.0854(14) 0.5409(12) 0.1541(6) 0.049(4) Uani 1 1 d . . .
H17 H -0.0447 0.6027 0.1392 0.059 Uiso 1 1 calc R . .
C18 C -0.4519(17) -0.3352(11) 0.0735(7) 0.051(4) Uani 1 1 d . . .
C19 C -0.3821(14) -0.2745(11) 0.1338(6) 0.040(3) Uani 1 1 d . . .
C20 C -0.4354(16) -0.3052(12) 0.1792(6) 0.049(4) Uani 1 1 d . . .
H20 H -0.5175 -0.3626 0.1718 0.059 Uiso 1 1 calc R . .
C21 C -0.3683(15) -0.2516(12) 0.2360(6) 0.046(3) Uani 1 1 d . . .
H21 H -0.4055 -0.2719 0.2664 0.056 Uiso 1 1 calc R . .
C22 C -0.2442(15) -0.1667(11) 0.2462(6) 0.042(3) Uani 1 1 d . . .
C23 C -0.1522(14) -0.0975(11) 0.3003(6) 0.044(3) Uani 1 1 d . . .
C24 C -0.1586(13) -0.0972(11) 0.3566(5) 0.040(3) Uani 1 1 d . . .
H24 H -0.2314 -0.1477 0.3653 0.048 Uiso 1 1 calc R . .
C25 C -0.0550(15) -0.0207(12) 0.4008(6) 0.046(3) Uani 1 1 d . . .
H25 H -0.0587 -0.0194 0.4391 0.056 Uiso 1 1 calc R . .
C26 C 0.0522(15) 0.0524(11) 0.3874(6) 0.043(3) Uani 1 1 d . . .
C27 C 0.1641(13) 0.1365(10) 0.4341(6) 0.033(3) Uani 1 1 d . . .
C28 C 0.0619(13) 0.0537(11) 0.3301(6) 0.040(3) Uani 1 1 d . . .
H28 H 0.1353 0.1031 0.3213 0.048 Uiso 1 1 calc R . .
C29 C -0.0439(14) -0.0228(11) 0.2872(6) 0.041(3) Uani 1 1 d . . .
C30 C -0.0573(15) -0.0394(12) 0.2218(6) 0.046(3) Uani 1 1 d . . .
C31 C 0.0516(18) -0.0686(17) 0.2096(8) 0.076(6) Uani 1 1 d . . .
H31A H 0.0562 -0.1269 0.2297 0.091 Uiso 1 1 d R . .
H31B H 0.1339 -0.0071 0.2233 0.091 Uiso 1 1 d R . .
H31C H 0.0335 -0.0897 0.1683 0.091 Uiso 1 1 d R . .
C32 C -0.0540(18) 0.0615(14) 0.1953(8) 0.067(5) Uani 1 1 d . . .
H32A H -0.0752 0.0447 0.1535 0.080 Uiso 1 1 d R . .
H32B H 0.0312 0.1196 0.2096 0.080 Uiso 1 1 d R . .
H32C H -0.1183 0.0824 0.2056 0.080 Uiso 1 1 d R . .
C33 C -0.1925(14) -0.1337(11) 0.1999(6) 0.042(3) Uani 1 1 d . . .
C34 C -0.2582(14) -0.1873(11) 0.1442(6) 0.040(3) Uani 1 1 d . . .
H34 H -0.2214 -0.1663 0.1139 0.049 Uiso 1 1 calc R . .
C35 C 0.4636(13) 0.1621(11) 0.5819(6) 0.038(3) Uani 1 1 d . . .
C36 C 0.4968(13) 0.0795(11) 0.6155(6) 0.037(3) Uani 1 1 d . . .
C37 C 0.5325(14) 0.0061(11) 0.5887(6) 0.040(3) Uani 1 1 d . . .
H37 H 0.5353 0.0069 0.5504 0.048 Uiso 1 1 calc R . .
C38 C 0.5636(14) -0.0672(12) 0.6190(6) 0.042(3) Uani 1 1 d . . .
H38 H 0.5875 -0.1159 0.6012 0.051 Uiso 1 1 calc R . .
C39 C 0.5592(13) -0.0685(10) 0.6756(6) 0.036(3) Uani 1 1 d . . .
C40 C 0.5799(14) -0.1392(10) 0.7175(6) 0.039(3) Uani 1 1 d . . .
C41 C 0.6165(15) -0.2247(11) 0.7126(6) 0.045(3) Uani 1 1 d . . .
H41 H 0.6309 -0.2468 0.6785 0.054 Uiso 1 1 calc R . .
C42 C 0.6309(15) -0.2761(11) 0.7607(7) 0.048(4) Uani 1 1 d . . .
H42 H 0.6533 -0.3345 0.7578 0.058 Uiso 1 1 calc R . .
C43 C 0.6134(15) -0.2444(11) 0.8115(6) 0.043(3) Uani 1 1 d . . .
C44 C 0.6256(14) -0.3003(11) 0.8631(7) 0.046(3) Uani 1 1 d . . .
C45 C 0.5767(13) -0.1574(11) 0.8155(6) 0.039(3) Uani 1 1 d . . .
H45 H 0.5650 -0.1344 0.8501 0.047 Uiso 1 1 calc R . .
C46 C 0.5583(13) -0.1069(10) 0.7691(6) 0.037(3) Uani 1 1 d . . .
C47 C 0.5160(13) -0.0137(10) 0.7631(6) 0.037(3) Uani 1 1 d . . .
C48 C 0.6110(19) 0.0843(12) 0.8088(6) 0.060(4) Uani 1 1 d . . .
H48A H 0.6168 0.0654 0.8473 0.072 Uiso 1 1 d R . .
H48B H 0.5801 0.1406 0.8055 0.072 Uiso 1 1 d R . .
H48C H 0.6961 0.1087 0.8019 0.072 Uiso 1 1 d R . .
C49 C 0.3765(16) -0.0487(14) 0.7686(7) 0.057(4) Uani 1 1 d . . .
H49A H 0.3186 -0.1132 0.7415 0.068 Uiso 1 1 d R . .
H49B H 0.3480 0.0078 0.7599 0.068 Uiso 1 1 d R . .
H49C H 0.3752 -0.0615 0.8078 0.068 Uiso 1 1 d R . .
C50 C 0.5199(13) 0.0031(10) 0.7022(6) 0.035(3) Uani 1 1 d . . .
C51 C 0.4922(13) 0.0796(10) 0.6721(6) 0.037(3) Uani 1 1 d . . .
H51 H 0.4709 0.1299 0.6901 0.044 Uiso 1 1 calc R . .
C52 C 0.115(2) 0.439(2) 0.5384(13) 0.117(8) Uani 1 1 d U . .
H52A H 0.0304 0.3861 0.5382 0.140 Uiso 1 1 d R . .
H52B H 0.1301 0.4297 0.5009 0.140 Uiso 1 1 d R . .
H52C H 0.1172 0.5097 0.5463 0.140 Uiso 1 1 d R . .
C53 C 0.213(2) 0.4157(15) 0.5851(10) 0.079(5) Uani 1 1 d U . .
C54 C 0.206(5) 0.555(3) 0.6509(15) 0.202(18) Uani 1 1 d U . .
H54A H 0.2451 0.6211 0.6366 0.243 Uiso 1 1 d R . .
H54B H 0.2291 0.5683 0.6928 0.243 Uiso 1 1 d R . .
H54C H 0.1121 0.5268 0.6356 0.243 Uiso 1 1 d R . .
C55 C 0.361(4) 0.452(3) 0.6773(12) 0.194(18) Uani 1 1 d U . .
H55A H 0.3242 0.3883 0.6941 0.233 Uiso 1 1 d R . .
H55B H 0.4019 0.5136 0.7074 0.233 Uiso 1 1 d R . .
H55C H 0.4251 0.4458 0.6593 0.233 Uiso 1 1 d R . .
C56 C 0.804(3) 0.168(2) 0.4190(14) 0.130(11) Uani 1 1 d . . .
H56A H 0.8961 0.1888 0.4243 0.156 Uiso 1 1 d R . .
H56B H 0.7662 0.1847 0.3822 0.156 Uiso 1 1 d R . .
H56C H 0.7622 0.0920 0.4192 0.156 Uiso 1 1 d R . .
C57 C 0.778(2) 0.239(2) 0.475(2) 0.156(18) Uani 1 1 d . . .
C58 C 0.791(3) 0.277(3) 0.5672(13) 0.135(11) Uani 1 1 d . . .
H58A H 0.7577 0.3278 0.5517 0.162 Uiso 1 1 d R . .
H58B H 0.8749 0.3150 0.5953 0.162 Uiso 1 1 d R . .
H58C H 0.7309 0.2297 0.5859 0.162 Uiso 1 1 d R . .
C59 C 0.860(3) 0.128(3) 0.533(2) 0.22(2) Uani 1 1 d . . .
H59A H 0.8012 0.0621 0.5076 0.265 Uiso 1 1 d R . .
H59B H 0.8621 0.1180 0.5730 0.265 Uiso 1 1 d R . .
H59C H 0.9464 0.1485 0.5283 0.265 Uiso 1 1 d R . .
N1 N 0.808(2) 0.205(2) 0.511(2) 0.181(18) Uani 1 1 d . . .
N2 N 0.249(3) 0.4739(18) 0.6328(10) 0.131(8) Uani 1 1 d U . .
O1 O -0.2274(11) 0.5647(10) 0.0481(5) 0.070(4) Uani 1 1 d . . .
O2 O -0.4157(11) 0.4683(9) 0.0654(5) 0.059(3) Uani 1 1 d . . .
O3 O 0.4528(10) 0.5419(8) 0.4236(4) 0.055(3) Uani 1 1 d . . .
O4 O 0.3173(9) 0.4180(7) 0.4627(4) 0.039(2) Uani 1 1 d . . .
O5 O -0.3959(12) -0.3104(8) 0.0350(4) 0.057(3) Uani 1 1 d . . .
O6 O -0.5665(11) -0.4100(8) 0.0659(5) 0.057(3) Uani 1 1 d . . .
O7 O 0.2682(9) 0.1951(7) 0.4212(4) 0.041(2) Uani 1 1 d . . .
O8 O 0.1579(10) 0.1480(9) 0.4851(4) 0.053(3) Uani 1 1 d . . .
O9 O 0.4561(11) 0.1550(8) 0.5289(4) 0.050(3) Uani 1 1 d . . .
O10 O 0.4396(10) 0.2305(7) 0.6078(4) 0.045(2) Uani 1 1 d . . .
O11 O 0.6370(12) -0.3893(9) 0.8576(5) 0.060(3) Uani 1 1 d . . .
O12 O 0.6268(11) -0.2582(8) 0.9118(4) 0.053(3) Uani 1 1 d . . .
O13 O 0.5423(10) 0.3567(8) 0.4651(5) 0.056(3) Uani 1 1 d . . .
O14 O 0.2587(11) 0.3505(9) 0.5733(5) 0.059(3) Uani 1 1 d . . .
O15 O 0.7350(16) 0.3033(13) 0.4574(9) 0.110(6) Uani 1 1 d . . .
O16 O 0.0000 0.5000 0.0000 0.56(9) Uani 1 2 d S . .
O17 O 0.888(9) 0.967(8) 0.979(4) 0.32(4) Uani 0.50 1 d PU . .
O18 O 0.438(11) 0.046(13) 0.997(7) 0.52(10) Uani 0.50 1 d P . .
O19 O 0.857(4) -0.411(3) 0.9407(16) 0.278(17) Uani 1 1 d DU . .
O20 O 0.867(3) -0.275(2) 0.9807(12) 0.202(11) Uani 1 1 d DU . .
O21 O 0.004(4) 0.707(3) 0.905(2) 0.31(2) Uani 1 1 d . . .
O22 O 0.050(6) 0.814(7) 0.054(2) 0.66(8) Uani 1 1 d . . .
O23 O 0.112(10) 0.718(5) 0.982(2) 0.60(8) 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'
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'
N N 0.0061 0.0033 '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'
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
O4 Sm1 O14 79.1(3) . .
O4 Sm1 O3 83.8(3) . 2_666
O14 Sm1 O3 79.4(4) . 2_666
O4 Sm1 O7 76.2(3) . .
O14 Sm1 O7 121.8(4) . .
O3 Sm1 O7 146.4(3) 2_666 .
O4 Sm1 O13 77.0(3) . .
O14 Sm1 O13 146.3(4) . .
O3 Sm1 O13 74.7(4) 2_666 .
O7 Sm1 O13 74.6(3) . .
O4 Sm1 O8 96.0(3) . .
O14 Sm1 O8 78.4(4) . .
O3 Sm1 O8 157.4(4) 2_666 .
O7 Sm1 O8 53.4(3) . .
O13 Sm1 O8 127.3(3) . .
O4 Sm1 O9 151.4(3) . .
O14 Sm1 O9 128.3(3) . .
O3 Sm1 O9 107.0(4) 2_666 .
O7 Sm1 O9 81.0(3) . .
O13 Sm1 O9 80.5(3) . .
O8 Sm1 O9 83.9(4) . .
O4 Sm1 O10 155.0(3) . .
O14 Sm1 O10 79.9(3) . .
O3 Sm1 O10 79.0(3) 2_666 .
O7 Sm1 O10 127.1(3) . .
O13 Sm1 O10 115.2(3) . .
O8 Sm1 O10 93.0(3) . .
O9 Sm1 O10 52.8(3) . .
O4 Sm1 C27 85.1(3) . .
O14 Sm1 C27 99.9(4) . .
O3 Sm1 C27 168.8(3) 2_666 .
O7 Sm1 C27 26.9(3) . .
O13 Sm1 C27 101.3(4) . .
O8 Sm1 C27 26.4(3) . .
O9 Sm1 C27 82.3(3) . .
O10 Sm1 C27 111.9(3) . .
O4 Sm1 C35 175.8(3) . .
O14 Sm1 C35 104.0(4) . .
O3 Sm1 C35 93.9(4) 2_666 .
O7 Sm1 C35 104.1(4) . .
O13 Sm1 C35 99.0(4) . .
O8 Sm1 C35 87.5(4) . .
O9 Sm1 C35 26.5(3) . .
O10 Sm1 C35 26.3(3) . .
C27 Sm1 C35 97.0(4) . .
O2 Sm2 O5 76.8(4) 2_556 1_656
O2 Sm2 O20 157.4(7) 2_556 .
O5 Sm2 O20 93.4(8) 1_656 .
O2 Sm2 O6 73.6(4) 2_556 2_546
O5 Sm2 O6 127.7(4) 1_656 2_546
O20 Sm2 O6 126.9(8) . 2_546
O2 Sm2 O1 123.6(4) 2_556 1_646
O5 Sm2 O1 78.5(4) 1_656 1_646
O20 Sm2 O1 72.9(7) . 1_646
O6 Sm2 O1 83.3(4) 2_546 1_646
O2 Sm2 O12 82.2(4) 2_556 .
O5 Sm2 O12 82.0(4) 1_656 .
O20 Sm2 O12 76.3(7) . .
O6 Sm2 O12 133.7(4) 2_546 .
O1 Sm2 O12 142.1(4) 1_646 .
O2 Sm2 O11 87.7(4) 2_556 .
O5 Sm2 O11 134.4(3) 1_656 .
O20 Sm2 O11 84.8(7) . .
O6 Sm2 O11 86.3(4) 2_546 .
O1 Sm2 O11 142.0(4) 1_646 .
O12 Sm2 O11 53.3(3) . .
O2 Sm2 O19 147.2(9) 2_556 .
O5 Sm2 O19 136.0(9) 1_656 .
O20 Sm2 O19 47.1(6) . .
O6 Sm2 O19 80.8(8) 2_546 .
O1 Sm2 O19 72.1(9) 1_646 .
O12 Sm2 O19 101.9(9) . .
O11 Sm2 O19 70.2(9) . .
O2 Sm2 C44 83.9(4) 2_556 .
O5 Sm2 C44 108.1(4) 1_656 .
O20 Sm2 C44 79.8(7) . .
O6 Sm2 C44 110.5(4) 2_546 .
O1 Sm2 C44 152.3(4) 1_646 .
O12 Sm2 C44 26.5(4) . .
O11 Sm2 C44 26.8(4) . .
O19 Sm2 C44 86.1(9) . .
O2 C1 O1 123.4(13) . .
O2 C1 C2 119.4(13) . .
O1 C1 C2 117.2(14) . .
C17 C2 C3 121.5(12) . .
C17 C2 C1 118.6(13) . .
C3 C2 C1 119.9(13) . .
C4 C3 C2 121.1(13) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 117.4(13) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
C16 C5 C4 121.4(12) . .
C16 C5 C6 107.9(11) . .
C4 C5 C6 130.7(12) . .
C7 C6 C12 120.1(11) . .
C7 C6 C5 130.9(12) . .
C12 C6 C5 109.0(10) . .
C8 C7 C6 118.7(13) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 120.9(12) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C11 119.6(12) . .
C8 C9 C10 121.4(11) . .
C11 C9 C10 118.9(12) . .
O3 C10 O4 123.8(12) . .
O3 C10 C9 118.5(11) . .
O4 C10 C9 117.6(12) . .
C12 C11 C9 120.2(13) . .
C12 C11 H11 119.9 . .
C9 C11 H11 119.9 . .
C11 C12 C6 120.4(12) . .
C11 C12 C13 130.3(13) . .
C6 C12 C13 109.3(11) . .
C16 C13 C12 102.5(11) . .
C16 C13 C15 110.9(13) . .
C12 C13 C15 111.6(13) . .
C16 C13 C14 112.0(13) . .
C12 C13 C14 110.0(12) . .
C15 C13 C14 109.6(14) . .
C13 C14 H14A 110.1 . .
C13 C14 H14B 108.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.8 . .
H14A C14 H14C 109.3 . .
H14B C14 H14C 109.7 . .
C13 C15 H15A 108.4 . .
C13 C15 H15B 110.2 . .
H15A C15 H15B 109.6 . .
C13 C15 H15C 109.9 . .
H15A C15 H15C 110.0 . .
H15B C15 H15C 108.8 . .
C5 C16 C17 119.6(13) . .
C5 C16 C13 111.2(11) . .
C17 C16 C13 129.1(13) . .
C2 C17 C16 119.0(13) . .
C2 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
O5 C18 O6 124.8(15) . .
O5 C18 C19 118.8(15) . .
O6 C18 C19 116.5(13) . .
C20 C19 C34 120.0(13) . .
C20 C19 C18 120.9(13) . .
C34 C19 C18 119.1(12) . .
C19 C20 C21 121.3(14) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C22 C21 C20 118.3(13) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C33 C22 C21 120.2(13) . .
C33 C22 C23 109.4(13) . .
C21 C22 C23 130.4(13) . .
C24 C23 C29 120.4(13) . .
C24 C23 C22 131.4(14) . .
C29 C23 C22 108.2(12) . .
C23 C24 C25 119.5(13) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 119.6(13) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C28 122.1(13) . .
C25 C26 C27 120.5(12) . .
C28 C26 C27 117.3(13) . .
O8 C27 O7 119.8(12) . .
O8 C27 C26 121.5(12) . .
O7 C27 C26 118.6(12) . .
O8 C27 Sm1 60.6(7) . .
O7 C27 Sm1 59.3(6) . .
C26 C27 Sm1 177.7(9) . .
C29 C28 C26 116.6(13) . .
C29 C28 H28 121.7 . .
C26 C28 H28 121.7 . .
C23 C29 C28 121.7(13) . .
C23 C29 C30 111.3(12) . .
C28 C29 C30 127.0(13) . .
C33 C30 C31 111.5(13) . .
C33 C30 C29 100.7(11) . .
C31 C30 C29 111.4(12) . .
C33 C30 C32 112.4(12) . .
C31 C30 C32 109.2(14) . .
C29 C30 C32 111.5(12) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 108.7 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.9 . .
H31A C31 H31C 109.9 . .
H31B C31 H31C 109.3 . .
C30 C32 H32A 109.0 . .
C30 C32 H32B 111.0 . .
H32A C32 H32B 109.3 . .
C30 C32 H32C 108.7 . .
H32A C32 H32C 109.8 . .
H32B C32 H32C 109.0 . .
C34 C33 C22 121.1(13) . .
C34 C33 C30 128.4(13) . .
C22 C33 C30 110.4(12) . .
C33 C34 C19 119.0(12) . .
C33 C34 H34 120.5 . .
C19 C34 H34 120.5 . .
O10 C35 O9 122.6(11) . .
O10 C35 C36 118.7(12) . .
O9 C35 C36 118.6(12) . .
O10 C35 Sm1 61.4(6) . .
O9 C35 Sm1 61.3(6) . .
C36 C35 Sm1 174.1(9) . .
C51 C36 C37 120.7(11) . .
C51 C36 C35 119.2(12) . .
C37 C36 C35 120.0(11) . .
C38 C37 C36 120.1(12) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 119.9(12) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C50 120.1(11) . .
C38 C39 C40 132.4(12) . .
C50 C39 C40 107.3(11) . .
C41 C40 C46 120.6(12) . .
C41 C40 C39 130.8(12) . .
C46 C40 C39 108.7(11) . .
C40 C41 C42 117.7(13) . .
C40 C41 H41 121.2 . .
C42 C41 H41 121.2 . .
C43 C42 C41 122.6(12) . .
C43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C42 C43 C45 118.7(12) . .
C42 C43 C44 123.2(12) . .
C45 C43 C44 118.1(13) . .
O12 C44 O11 120.7(12) . .
O12 C44 C43 120.1(12) . .
O11 C44 C43 119.2(14) . .
O12 C44 Sm2 58.5(7) . .
O11 C44 Sm2 62.2(7) . .
C43 C44 Sm2 178.5(11) . .
C46 C45 C43 120.5(13) . .
C46 C45 H45 119.7 . .
C43 C45 H45 119.7 . .
C45 C46 C40 119.9(12) . .
C45 C46 C47 129.4(12) . .
C40 C46 C47 110.7(10) . .
C50 C47 C49 110.9(11) . .
C50 C47 C48 113.4(11) . .
C49 C47 C48 110.3(13) . .
C50 C47 C46 101.0(10) . .
C49 C47 C46 109.7(11) . .
C48 C47 C46 111.0(11) . .
C47 C48 H48A 110.1 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 109.6 . .
C47 C48 H48C 108.4 . .
H48A C48 H48C 109.8 . .
H48B C48 H48C 109.2 . .
C47 C49 H49A 109.8 . .
C47 C49 H49B 108.2 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.9 . .
H49A C49 H49C 109.7 . .
H49B C49 H49C 109.7 . .
C51 C50 C39 119.9(12) . .
C51 C50 C47 127.8(12) . .
C39 C50 C47 112.2(10) . .
C36 C51 C50 119.1(12) . .
C36 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C53 C52 H52A 104.3 . .
C53 C52 H52B 110.3 . .
H52A C52 H52B 109.6 . .
C53 C52 H52C 113.7 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.3 . .
O14 C53 N2 125(2) . .
O14 C53 C52 121(2) . .
N2 C53 C52 114(2) . .
N2 C54 H54A 111.9 . .
N2 C54 H54B 108.7 . .
H54A C54 H54B 110.1 . .
N2 C54 H54C 107.7 . .
H54A C54 H54C 109.0 . .
H54B C54 H54C 109.4 . .
N2 C55 H55A 112.1 . .
N2 C55 H55B 104.5 . .
H55A C55 H55B 108.9 . .
N2 C55 H55C 111.6 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 110.1 . .
C57 C56 H56A 110.2 . .
C57 C56 H56B 108.6 . .
H56A C56 H56B 109.1 . .
C57 C56 H56C 109.9 . .
H56A C56 H56C 109.2 . .
H56B C56 H56C 109.9 . .
N1 C57 O15 146(6) . .
N1 C57 C56 102(4) . .
O15 C57 C56 112(4) . .
N1 C58 H58A 108.7 . .
N1 C58 H58B 109.8 . .
H58A C58 H58B 109.5 . .
N1 C58 H58C 110.2 . .
H58A C58 H58C 110.0 . .
H58B C58 H58C 108.6 . .
N1 C59 H59A 103.3 . .
N1 C59 H59B 116.4 . .
H59A C59 H59B 109.6 . .
N1 C59 H59C 108.5 . .
H59A C59 H59C 108.9 . .
H59B C59 H59C 109.8 . .
C57 N1 C59 147(6) . .
C57 N1 C58 103(4) . .
C59 N1 C58 110(4) . .
C53 N2 C54 130(3) . .
C53 N2 C55 110(2) . .
C54 N2 C55 120(3) . .
C1 O1 Sm2 115.9(10) . 1_464
C1 O2 Sm2 176.8(11) . 2_556
C10 O3 Sm1 141.9(10) . 2_666
C10 O4 Sm1 142.7(9) . .
C18 O5 Sm2 136.1(10) . 1_454
C18 O6 Sm2 131.1(10) . 2_546
C27 O7 Sm1 93.7(7) . .
C27 O8 Sm1 93.0(8) . .
C35 O9 Sm1 92.2(8) . .
C35 O10 Sm1 92.3(8) . .
C44 O11 Sm2 91.0(9) . .
C44 O12 Sm2 95.0(8) . .
C53 O14 Sm1 148.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.354(8) .
Sm1 O14 2.356(10) .
Sm1 O3 2.378(10) 2_666
Sm1 O7 2.415(9) .
Sm1 O13 2.433(11) .
Sm1 O8 2.444(11) .
Sm1 O9 2.461(9) .
Sm1 O10 2.463(9) .
Sm1 C27 2.802(13) .
Sm1 C35 2.803(12) .
Sm2 O2 2.343(11) 2_556
Sm2 O5 2.348(10) 1_656
Sm2 O20 2.35(3) .
Sm2 O6 2.361(10) 2_546
Sm2 O1 2.395(10) 1_646
Sm2 O12 2.422(9) .
Sm2 O11 2.504(10) .
Sm2 O19 2.61(4) .
Sm2 C44 2.830(13) .
C1 O2 1.244(18) .
C1 O1 1.249(18) .
C1 C2 1.522(18) .
C2 C17 1.37(2) .
C2 C3 1.38(2) .
C3 C4 1.376(19) .
C3 H3 0.9300 .
C4 C5 1.413(19) .
C4 H4 0.9300 .
C5 C16 1.386(18) .
C5 C6 1.473(17) .
C6 C7 1.399(17) .
C6 C12 1.404(19) .
C7 C8 1.378(19) .
C7 H7 0.9300 .
C8 C9 1.386(19) .
C8 H8 0.9300 .
C9 C11 1.400(17) .
C9 C10 1.487(18) .
C10 O3 1.256(16) .
C10 O4 1.272(15) .
C11 C12 1.349(18) .
C11 H11 0.9300 .
C12 C13 1.517(17) .
C13 C16 1.51(2) .
C13 C15 1.53(2) .
C13 C14 1.56(2) .
C14 H14A 0.9613 .
C14 H14B 0.9550 .
C14 H14C 0.9679 .
C15 H15A 0.9676 .
C15 H15B 0.9547 .
C15 H15C 0.9618 .
C16 C17 1.391(18) .
C17 H17 0.9300 .
C18 O5 1.235(18) .
C18 O6 1.275(19) .
C18 C19 1.49(2) .
C19 C20 1.38(2) .
C19 C34 1.407(19) .
C20 C21 1.40(2) .
C20 H20 0.9300 .
C21 C22 1.40(2) .
C21 H21 0.9300 .
C22 C33 1.395(19) .
C22 C23 1.46(2) .
C23 C24 1.371(19) .
C23 C29 1.383(19) .
C24 C25 1.40(2) .
C24 H24 0.9300 .
C25 C26 1.37(2) .
C25 H25 0.9300 .
C26 C28 1.408(19) .
C26 C27 1.503(19) .
C27 O8 1.249(15) .
C27 O7 1.272(15) .
C28 C29 1.390(19) .
C28 H28 0.9300 .
C29 C30 1.539(19) .
C30 C33 1.52(2) .
C30 C31 1.53(2) .
C30 C32 1.54(2) .
C31 H31A 0.9656 .
C31 H31B 0.9545 .
C31 H31C 0.9674 .
C32 H32A 0.9677 .
C32 H32B 0.9541 .
C32 H32C 0.9585 .
C33 C34 1.372(19) .
C34 H34 0.9300 .
C35 O10 1.245(16) .
C35 O9 1.253(16) .
C35 C36 1.534(16) .
C36 C51 1.371(18) .
C36 C37 1.398(18) .
C37 C38 1.375(17) .
C37 H37 0.9300 .
C38 C39 1.374(18) .
C38 H38 0.9300 .
C39 C50 1.401(17) .
C39 C40 1.473(17) .
C40 C41 1.392(18) .
C40 C46 1.400(18) .
C41 C42 1.394(18) .
C41 H41 0.9300 .
C42 C43 1.36(2) .
C42 H42 0.9300 .
C43 C45 1.409(18) .
C43 C44 1.498(18) .
C44 O12 1.269(18) .
C44 O11 1.274(17) .
C45 C46 1.360(17) .
C45 H45 0.9300 .
C46 C47 1.527(17) .
C47 C50 1.504(18) .
C47 C49 1.515(19) .
C47 C48 1.53(2) .
C48 H48A 0.9695 .
C48 H48B 0.9615 .
C48 H48C 0.9557 .
C49 H49A 0.9586 .
C49 H49B 0.9623 .
C49 H49C 0.9695 .
C50 C51 1.395(17) .
C51 H51 0.9300 .
C52 C53 1.53(3) .
C52 H52A 0.9551 .
C52 H52B 0.9676 .
C52 H52C 0.9615 .
C53 O14 1.24(2) .
C53 N2 1.24(3) .
C54 N2 1.46(3) .
C54 H54A 0.9631 .
C54 H54B 0.9679 .
C54 H54C 0.9533 .
C55 N2 1.59(4) .
C55 H55A 0.9639 .
C55 H55B 0.9610 .
C55 H55C 0.9598 .
C56 C57 1.76(5) .
C56 H56A 0.9535 .
C56 H56B 0.9670 .
C56 H56C 0.9604 .
C57 N1 1.07(4) .
C57 O15 1.21(3) .
C58 N1 1.72(5) .
C58 H58A 0.9631 .
C58 H58B 0.9560 .
C58 H58C 0.9619 .
C59 N1 1.45(3) .
C59 H59A 0.9583 .
C59 H59B 0.9695 .
C59 H59C 0.9553 .
O1 Sm2 2.395(9) 1_464
O2 Sm2 2.343(11) 2_556
O3 Sm1 2.378(10) 2_666
O5 Sm2 2.348(10) 1_454
O6 Sm2 2.361(10) 2_546
