#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208943.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_7208943
loop_
_publ_author_name
'Jiang, Zhi-Qiang'
'Jiang, Gui-Yuan'
'Hou, Duan-Chuan'
'Wang, Fei'
'Zhao, Zhen'
'Zhang, Jian'
_publ_section_title
;
 Urothermal synthesis of photoluminescent lanthanide--organic frameworks
 with unusual topologies
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              315
_journal_paper_doi               10.1039/c2ce26242h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H36 O21 Sm2'
_chemical_formula_weight         1177.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 121.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4064(10)
_cell_length_b                   5.9565(2)
_cell_length_c                   33.4858(17)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.4719
_cell_volume                     3985.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART(Bruker,1998)
_computing_data_reduction        SAINT(Bruker,1998)
_computing_molecular_graphics    'SHELXL (Bruker,1998)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14079
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.4719
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.814
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                4479
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26242h.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7208943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Sm1 Sm 0.403461(16) -0.39995(5) 0.016108(10) 0.01232(10) Uani 1 1 d .
Sm2 Sm -0.154122(16) -0.51630(5) -0.480550(11) 0.01332(10) Uani 1 1 d .
O3 O -0.0962(2) -0.2025(7) -0.43491(14) 0.0256(11) Uani 1 1 d .
O14 O 0.6445(2) 0.5249(7) 0.43444(13) 0.0214(11) Uani 1 1 d .
O10 O 0.7646(3) -0.6626(9) 0.25501(14) 0.0491(16) Uani 1 1 d .
O7 O 0.5765(2) -0.4469(7) 0.03940(14) 0.0259(12) Uani 1 1 d .
O2 O 0.2042(2) -0.4661(7) -0.06670(13) 0.0201(10) Uani 1 1 d .
O15 O 0.6062(2) -0.1027(8) 0.26756(14) 0.0360(13) Uani 1 1 d .
O9 O 0.9394(2) -0.2020(8) 0.45108(15) 0.0265(11) Uani 1 1 d .
O5 O 0.1085(2) 0.2170(7) -0.23596(13) 0.0320(12) Uani 1 1 d .
O13 O 0.7410(2) 0.3388(7) 0.46705(13) 0.0189(10) Uani 1 1 d .
O12 O 0.4602(2) 0.2657(7) 0.05910(14) 0.0245(11) Uani 1 1 d .
O8 O 0.8623(2) -0.3512(8) 0.46190(15) 0.0283(12) Uani 1 1 d .
O11 O 0.4010(2) -0.0430(6) 0.04930(13) 0.0160(10) Uani 1 1 d .
O6 O 0.5181(2) -0.2955(7) 0.06696(13) 0.0177(10) Uani 1 1 d .
O1 O 0.2960(2) -0.2595(7) -0.04132(13) 0.0198(10) Uani 1 1 d .
C28 C 0.8858(3) -0.3069(11) 0.4364(2) 0.0220(16) Uani 1 1 d .
C38 C 0.6631(3) 0.2684(10) 0.38708(19) 0.0142(14) Uani 1 1 d .
C42 C 0.6828(3) 0.3870(10) 0.4319(2) 0.0164(15) Uani 1 1 d .
C29 C 0.4874(3) 0.0566(9) 0.1268(2) 0.0130(14) Uani 1 1 d .
C37 C 0.6956(3) 0.0731(10) 0.3876(2) 0.0194(16) Uani 1 1 d .
H37A H 0.7312 0.0205 0.4158 0.023 Uiso 1 1 calc R
C11 C 0.0113(3) -0.1015(11) -0.3458(2) 0.0235(16) Uani 1 1 d .
H11A H 0.0129 -0.2348 -0.3597 0.028 Uiso 1 1 calc R
C15 C 0.6263(3) -0.4387(10) 0.1220(2) 0.0155(15) Uani 1 1 d .
C27 C 0.5696(3) -0.3903(10) 0.0727(2) 0.0153(14) Uani 1 1 d .
O4 O -0.1420(2) 0.1325(7) -0.44217(13) 0.0183(10) Uani 1 1 d .
C4 C 0.1381(3) 0.0704(10) -0.1983(2) 0.0188(16) Uani 1 1 d .
C41 C 0.4469(3) 0.0951(11) 0.0754(2) 0.0181(15) Uani 1 1 d .
C33 C 0.5758(3) 0.1619(11) 0.2039(2) 0.0241(17) Uani 1 1 d .
H33A H 0.6090 0.2629 0.2236 0.029 Uiso 1 1 calc R
C8 C 0.0055(3) 0.2905(11) -0.3048(2) 0.0248(17) Uani 1 1 d .
H8A H 0.0037 0.4232 -0.2909 0.030 Uiso 1 1 calc R
C5 C 0.1110(3) -0.1285(11) -0.1960(2) 0.0247(17) Uani 1 1 d .
H5A H 0.0715 -0.1813 -0.2216 0.030 Uiso 1 1 calc R
C10 C -0.0417(3) 0.0457(10) -0.3705(2) 0.0145(15) Uani 1 1 d .
C9 C -0.0439(3) 0.2426(11) -0.3499(2) 0.0212(16) Uani 1 1 d .
H9A H -0.0789 0.3432 -0.3666 0.025 Uiso 1 1 calc R
C30 C 0.4765(3) -0.1350(11) 0.1456(2) 0.0243(17) Uani 1 1 d .
H30A H 0.4424 -0.2336 0.1262 0.029 Uiso 1 1 calc R
C35 C 0.6243(3) 0.0372(10) 0.3055(2) 0.0219(16) Uani 1 1 d .
C13 C 0.2370(3) -0.3096(10) -0.07172(19) 0.0117(14) Uiso 1 1 d .
C34 C 0.5364(3) 0.2047(11) 0.1564(2) 0.0213(16) Uani 1 1 d .
H34A H 0.5432 0.3357 0.1443 0.026 Uiso 1 1 calc R
C17 C 0.6834(3) -0.3779(12) 0.2051(2) 0.0284(18) Uani 1 1 d .
H17A H 0.6899 -0.2928 0.2304 0.034 Uiso 1 1 calc R
C1 C 0.2031(3) -0.1772(10) -0.11626(19) 0.0122(14) Uani 1 1 d .
C25 C 0.8587(4) -0.2857(14) 0.3540(2) 0.042(2) Uani 1 1 d .
H25A H 0.8878 -0.1644 0.3625 0.050 Uiso 1 1 calc R
C16 C 0.6357(3) -0.3154(11) 0.1595(2) 0.0232(16) Uani 1 1 d .
H16A H 0.6098 -0.1880 0.1544 0.028 Uiso 1 1 calc R
C24 C 0.8475(3) -0.3808(11) 0.3862(2) 0.0199(15) Uani 1 1 d .
C12 C 0.0619(3) -0.0508(11) -0.3006(2) 0.0262(18) Uani 1 1 d .
H12A H 0.0983 -0.1465 -0.2843 0.031 Uiso 1 1 calc R
C19 C 0.7138(3) -0.6895(12) 0.1748(2) 0.0317(18) Uani 1 1 d .
H19A H 0.7401 -0.8159 0.1800 0.038 Uiso 1 1 calc R
C36 C 0.6762(3) -0.0433(11) 0.3475(2) 0.0239(17) Uani 1 1 d .
H36A H 0.6978 -0.1759 0.3484 0.029 Uiso 1 1 calc R
C6 C 0.1435(3) -0.2506(11) -0.1546(2) 0.0218(16) Uani 1 1 d .
H6A H 0.1249 -0.3849 -0.1526 0.026 Uiso 1 1 calc R
C21 C 0.7870(4) -0.5506(13) 0.2970(2) 0.033(2) Uani 1 1 d .
C22 C 0.7737(4) -0.6480(13) 0.3278(2) 0.043(2) Uani 1 1 d .
H22A H 0.7452 -0.7713 0.3192 0.052 Uiso 1 1 calc R
C3 C 0.1974(3) 0.1479(10) -0.1604(2) 0.0204(16) Uani 1 1 d .
H3A H 0.2155 0.2836 -0.1624 0.024 Uiso 1 1 calc R
C7 C 0.0574(3) 0.1441(11) -0.2802(2) 0.0229(17) Uani 1 1 d .
C18 C 0.7204(3) -0.5667(11) 0.2118(2) 0.0252(17) Uani 1 1 d .
C20 C 0.6671(3) -0.6208(11) 0.1297(2) 0.0234(16) Uani 1 1 d .
H20A H 0.6633 -0.6985 0.1043 0.028 Uiso 1 1 calc R
C39 C 0.6126(3) 0.3490(11) 0.3450(2) 0.0231(17) Uani 1 1 d .
H39A H 0.5909 0.4813 0.3441 0.028 Uiso 1 1 calc R
C26 C 0.8274(4) -0.3668(15) 0.3087(2) 0.048(2) Uani 1 1 d .
H26A H 0.8338 -0.2968 0.2865 0.058 Uiso 1 1 calc R
C23 C 0.8034(4) -0.5597(13) 0.3728(2) 0.036(2) Uani 1 1 d .
H23A H 0.7936 -0.6215 0.3940 0.043 Uiso 1 1 calc R
C31 C 0.5157(3) -0.1805(11) 0.1927(2) 0.0243(17) Uani 1 1 d .
H31A H 0.5086 -0.3106 0.2049 0.029 Uiso 1 1 calc R
C2 C 0.2296(3) 0.0239(10) -0.1200(2) 0.0182(15) Uani 1 1 d .
H2A H 0.2697 0.0756 -0.0948 0.022 Uiso 1 1 calc R
C40 C 0.5933(3) 0.2358(10) 0.3036(2) 0.0224(16) Uiso 1 1 d .
H40A H 0.5599 0.2937 0.2750 0.027 Uiso 1 1 calc R
C32 C 0.5654(3) -0.0320(11) 0.2218(2) 0.0228(16) Uani 1 1 d .
O3W O -0.2305(3) -0.1867(9) -0.51317(16) 0.0232(12) Uani 1 1 d .
H3WA H -0.2124 -0.0766 -0.4966 0.035 Uiso 1 1 calc R
O2W O 0.3268(2) -0.7242(8) -0.02031(15) 0.0196(11) Uani 1 1 d .
H2WA H 0.3426 -0.8345 -0.0033 0.029 Uiso 1 1 calc R
O4W O -0.1281(2) -0.8226(8) -0.52018(15) 0.0312(12) Uani 1 1 d .
H4WB H -0.1498 -0.8026 -0.5486 0.037 Uiso 1 1 calc R
H4WA H -0.0968 -0.9387 -0.5020 0.037 Uiso 1 1 d R
O1W O 0.4261(2) -0.0849(7) -0.02645(14) 0.0281(12) Uani 1 1 d .
H10C H 0.4036 -0.1064 -0.0548 0.034 Uiso 1 1 calc R
H10D H 0.4569 0.0338 -0.0091 0.034 Uiso 1 1 d R
O5W O -0.0323(2) -0.5679(7) -0.43755(14) 0.0256(11) Uani 1 1 d .
H10A H -0.0227 -0.6674 -0.4500 0.031 Uiso 1 1 calc R
H10B H -0.0040 -0.4773 -0.4106 0.031 Uiso 1 1 d R
C14 C -0.0970(3) -0.0131(11) -0.4197(2) 0.0161(15) Uani 1 1 d .
O6W O 0.0308(3) 0.2368(10) 0.0454(2) 0.0355(15) Uani 1 1 d .
H3WB H -0.265(3) -0.205(12) -0.524(2) 0.02(2) Uiso 1 1 d .
H6WB H 0.009(4) 0.242(16) 0.023(3) 0.06(4) Uiso 1 1 d .
H6WA H 0.042(3) 0.067(12) 0.054(2) 0.04(2) Uiso 1 1 d .
H2WB H 0.292(3) -0.669(9) -0.0290(18) 0.000(18) Uiso 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'
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
O7 Sm1 O1 93.47(14) 3_645 .
O7 Sm1 O6 93.00(14) 3_645 .
O1 Sm1 O6 143.48(14) . .
O7 Sm1 O12 82.85(14) 3_645 1_545
O1 Sm1 O12 142.47(14) . 1_545
O6 Sm1 O12 74.03(14) . 1_545
O7 Sm1 O11 140.93(14) 3_645 .
O1 Sm1 O11 78.11(13) . .
O6 Sm1 O11 74.36(14) . .
O12 Sm1 O11 126.19(13) 1_545 .
O7 Sm1 O14 144.40(15) 3_645 2_645
O1 Sm1 O14 86.96(14) . 2_645
O6 Sm1 O14 107.58(13) . 2_645
O12 Sm1 O14 75.66(14) 1_545 2_645
O11 Sm1 O14 73.93(14) . 2_645
O7 Sm1 O2W 72.38(15) 3_645 .
O1 Sm1 O2W 71.80(15) . .
O6 Sm1 O2W 143.88(16) . .
O12 Sm1 O2W 71.52(15) 1_545 .
O11 Sm1 O2W 136.65(15) . .
O14 Sm1 O2W 74.02(14) 2_645 .
O7 Sm1 O1W 70.00(14) 3_645 .
O1 Sm1 O1W 74.51(13) . .
O6 Sm1 O1W 74.11(14) . .
O12 Sm1 O1W 136.45(14) 1_545 .
O11 Sm1 O1W 70.98(13) . .
O14 Sm1 O1W 142.91(14) 2_645 .
O2W Sm1 O1W 126.89(14) . .
O13 Sm2 O3 144.57(14) 1_444 .
O13 Sm2 O8 95.46(15) 1_444 1_454
O3 Sm2 O8 85.18(16) . 1_454
O13 Sm2 O4 82.16(14) 1_444 1_545
O3 Sm2 O4 118.66(14) . 1_545
O8 Sm2 O4 140.95(15) 1_454 1_545
O13 Sm2 O2 81.88(14) 1_444 2_554
O3 Sm2 O2 77.80(14) . 2_554
O8 Sm2 O2 144.83(15) 1_454 2_554
O4 Sm2 O2 73.73(14) 1_545 2_554
O13 Sm2 O5W 147.90(14) 1_444 .
O3 Sm2 O5W 67.51(14) . .
O8 Sm2 O5W 84.15(15) 1_454 .
O4 Sm2 O5W 78.41(14) 1_545 .
O2 Sm2 O5W 116.16(13) 2_554 .
O13 Sm2 O3W 74.10(16) 1_444 .
O3 Sm2 O3W 72.37(16) . .
O8 Sm2 O3W 72.49(16) 1_454 .
O4 Sm2 O3W 141.36(16) 1_545 .
O2 Sm2 O3W 73.09(14) 2_554 .
O5W Sm2 O3W 134.84(16) . .
O13 Sm2 O4W 77.39(14) 1_444 .
O3 Sm2 O4W 134.94(15) . .
O8 Sm2 O4W 71.62(15) 1_454 .
O4 Sm2 O4W 69.83(14) 1_545 .
O2 Sm2 O4W 139.99(15) 2_554 .
O5W Sm2 O4W 72.03(14) . .
O3W Sm2 O4W 131.07(15) . .
C14 O3 Sm2 149.8(4) . .
C42 O14 Sm1 138.9(4) . 2_665
C21 O10 C18 122.7(5) . .
C27 O7 Sm1 171.5(4) . 3_645
C13 O2 Sm2 134.8(4) . 2_554
C32 O15 C35 122.5(5) . .
C4 O5 C7 120.9(5) . .
C42 O13 Sm2 144.1(4) . 1_666
C41 O12 Sm1 137.5(4) . 1_565
C28 O8 Sm2 162.0(4) . 1_656
C41 O11 Sm1 132.2(4) . .
C27 O6 Sm1 128.7(4) . .
C13 O1 Sm1 145.6(4) . .
O9 C28 O8 122.8(6) . .
O9 C28 C24 118.7(6) . .
O8 C28 C24 118.6(6) . .
C39 C38 C37 118.8(5) . .
C39 C38 C42 121.0(5) . .
C37 C38 C42 120.2(5) . .
O14 C42 O13 122.7(5) . .
O14 C42 C38 121.3(5) . .
O13 C42 C38 115.9(5) . .
C34 C29 C30 118.7(6) . .
C34 C29 C41 121.6(6) . .
C30 C29 C41 119.7(6) . .
C36 C37 C38 121.1(5) . .
C36 C37 H37A 119.5 . .
C38 C37 H37A 119.5 . .
C12 C11 C10 120.2(6) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C16 C15 C20 119.2(6) . .
C16 C15 C27 121.9(6) . .
C20 C15 C27 118.8(5) . .
O6 C27 O7 122.9(6) . .
O6 C27 C15 118.9(5) . .
O7 C27 C15 118.2(6) . .
C14 O4 Sm2 138.3(4) . 1_565
C5 C4 C3 120.8(6) . .
C5 C4 O5 124.8(5) . .
C3 C4 O5 114.3(5) . .
O12 C41 O11 122.3(6) . .
O12 C41 C29 118.1(6) . .
O11 C41 C29 119.7(6) . .
C32 C33 C34 119.3(6) . .
C32 C33 H33A 120.4 . .
C34 C33 H33A 120.4 . .
C7 C8 C9 120.4(6) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C4 C5 C6 118.8(6) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C9 C10 C11 119.8(6) . .
C9 C10 C14 120.5(6) . .
C11 C10 C14 119.7(5) . .
C8 C9 C10 119.9(6) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C31 C30 C29 120.8(6) . .
C31 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C40 C35 C36 120.7(6) . .
C40 C35 O15 125.0(6) . .
C36 C35 O15 114.3(5) . .
O1 C13 O2 123.5(5) . .
O1 C13 C1 118.2(5) . .
O2 C13 C1 118.3(5) . .
C29 C34 C33 121.1(6) . .
C29 C34 H34A 119.5 . .
C33 C34 H34A 119.5 . .
C18 C17 C16 118.6(6) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C6 C1 C2 118.1(5) . .
C6 C1 C13 120.8(5) . .
C2 C1 C13 121.0(5) . .
C24 C25 C26 120.9(7) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C15 C16 C17 121.0(6) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C25 C24 C23 118.7(6) . .
C25 C24 C28 121.0(6) . .
C23 C24 C28 120.1(6) . .
C7 C12 C11 118.9(6) . .
C7 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
C18 C19 C20 118.6(6) . .
C18 C19 H19A 120.7 . .
C20 C19 H19A 120.7 . .
C37 C36 C35 119.5(6) . .
C37 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
C1 C6 C5 121.6(6) . .
C1 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C22 C21 C26 121.6(6) . .
C22 C21 O10 116.7(7) . .
C26 C21 O10 121.1(7) . .
C21 C22 C23 118.6(7) . .
C21 C22 H22A 120.7 . .
C23 C22 H22A 120.7 . .
C2 C3 C4 119.8(6) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C8 C7 C12 120.7(6) . .
C8 C7 O5 116.1(6) . .
C12 C7 O5 122.8(6) . .
C17 C18 C19 121.7(6) . .
C17 C18 O10 125.1(6) . .
C19 C18 O10 113.1(6) . .
C15 C20 C19 120.7(6) . .
C15 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C38 C39 C40 121.0(6) . .
C38 C39 H39A 119.5 . .
C40 C39 H39A 119.5 . .
C21 C26 C25 119.2(7) . .
C21 C26 H26A 120.4 . .
C25 C26 H26A 120.4 . .
C24 C23 C22 120.8(7) . .
C24 C23 H23A 119.6 . .
C22 C23 H23A 119.6 . .
C30 C31 C32 119.6(6) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C3 C2 C1 120.9(6) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C35 C40 C39 118.9(6) . .
C35 C40 H40A 120.6 . .
C39 C40 H40A 120.6 . .
C33 C32 C31 120.4(6) . .
C33 C32 O15 124.0(6) . .
C31 C32 O15 115.3(6) . .
Sm2 O3W H3WA 109.5 . .
Sm2 O3W H3WB 118(6) . .
H3WA O3W H3WB 121.4 . .
Sm1 O2W H2WA 109.5 . .
Sm1 O2W H2WB 102(4) . .
H2WA O2W H2WB 127.2 . .
Sm2 O4W H4WB 109.5 . .
Sm2 O4W H4WA 120.2 . .
H4WB O4W H4WA 130.3 . .
Sm1 O1W H10C 109.5 . .
Sm1 O1W H10D 120.5 . .
H10C O1W H10D 130.0 . .
Sm2 O5W H10A 109.5 . .
Sm2 O5W H10B 120.1 . .
H10A O5W H10B 130.4 . .
O3 C14 O4 124.3(6) . .
O3 C14 C10 118.0(6) . .
O4 C14 C10 117.7(6) . .
H6WB O6W H6WA 107(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O7 2.328(4) 3_645
Sm1 O1 2.386(4) .
Sm1 O6 2.394(4) .
Sm1 O12 2.411(4) 1_545
Sm1 O11 2.414(4) .
Sm1 O14 2.478(4) 2_645
Sm1 O2W 2.482(4) .
Sm1 O1W 2.573(4) .
Sm2 O13 2.316(4) 1_444
Sm2 O3 2.347(4) .
Sm2 O8 2.366(4) 1_454
Sm2 O4 2.394(4) 1_545
Sm2 O2 2.429(4) 2_554
Sm2 O5W 2.455(4) .
Sm2 O3W 2.492(5) .
Sm2 O4W 2.510(4) .
O3 C14 1.242(7) .
O14 C42 1.250(7) .
O14 Sm1 2.478(4) 2_665
O10 C21 1.388(7) .
O10 C18 1.390(7) .
O7 C27 1.254(7) .
O7 Sm1 2.328(4) 3_645
O2 C13 1.272(7) .
O2 Sm2 2.429(4) 2_554
O15 C32 1.385(7) .
O15 C35 1.387(7) .
O9 C28 1.250(7) .
O5 C4 1.387(7) .
O5 C7 1.403(7) .
O13 C42 1.286(7) .
O13 Sm2 2.316(4) 1_666
O12 C41 1.266(7) .
O12 Sm1 2.411(4) 1_565
O8 C28 1.262(7) .
O8 Sm2 2.366(4) 1_656
O11 C41 1.272(7) .
O6 C27 1.251(7) .
O1 C13 1.252(7) .
C28 C24 1.501(8) .
C38 C39 1.372(8) .
C38 C37 1.384(8) .
C38 C42 1.499(8) .
C29 C34 1.376(8) .
C29 C30 1.390(8) .
C29 C41 1.488(8) .
C37 C36 1.363(8) .
C37 H37A 0.9300 .
C11 C12 1.384(8) .
C11 C10 1.387(8) .
C11 H11A 0.9300 .
C15 C16 1.368(8) .
C15 C20 1.378(8) .
C15 C27 1.513(8) .
O4 C14 1.266(7) .
O4 Sm2 2.394(4) 1_565
C4 C5 1.364(8) .
C4 C3 1.384(8) .
C33 C32 1.379(9) .
C33 C34 1.386(8) .
C33 H33A 0.9300 .
C8 C7 1.369(9) .
C8 C9 1.371(8) .
C8 H8A 0.9300 .
C5 C6 1.389(8) .
C5 H5A 0.9300 .
C10 C9 1.374(8) .
C10 C14 1.515(8) .
C9 H9A 0.9300 .
C30 C31 1.378(8) .
C30 H30A 0.9300 .
C35 C40 1.372(9) .
C35 C36 1.381(8) .
C13 C1 1.498(7) .
C34 H34A 0.9300 .
C17 C18 1.365(9) .
C17 C16 1.394(8) .
C17 H17A 0.9300 .
C1 C6 1.385(8) .
C1 C2 1.384(8) .
C25 C24 1.360(8) .
C25 C26 1.383(9) .
C25 H25A 0.9300 .
C16 H16A 0.9300 .
C24 C23 1.384(9) .
C12 C7 1.379(9) .
C12 H12A 0.9300 .
C19 C18 1.375(8) .
C19 C20 1.389(8) .
C19 H19A 0.9300 .
C36 H36A 0.9300 .
C6 H6A 0.9300 .
C21 C22 1.355(10) .
C21 C26 1.364(10) .
C22 C23 1.391(9) .
C22 H22A 0.9300 .
C3 C2 1.372(8) .
C3 H3A 0.9300 .
C20 H20A 0.9300 .
C39 C40 1.389(8) .
C39 H39A 0.9300 .
C26 H26A 0.9300 .
C23 H23A 0.9300 .
C31 C32 1.380(9) .
C31 H31A 0.9300 .
C2 H2A 0.9300 .
C40 H40A 0.9300 .
O3W H3WA 0.8200 .
O3W H3WB 0.69(6) .
O2W H2WA 0.8200 .
O2W H2WB 0.78(5) .
O4W H4WB 0.8200 .
O4W H4WA 0.9601 .
O1W H10C 0.8200 .
O1W H10D 0.9600 .
O5W H10A 0.8200 .
O5W H10B 0.9602 .
O6W H6WB 0.66(8) .
O6W H6WA 1.05(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O13 Sm2 O3 C14 5.7(10) 1_444
O8 Sm2 O3 C14 98.3(8) 1_454
O4 Sm2 O3 C14 -114.3(8) 1_545
O2 Sm2 O3 C14 -50.7(8) 2_554
O5W Sm2 O3 C14 -176.0(9) .
O3W Sm2 O3 C14 25.2(8) .
O4W Sm2 O3 C14 156.2(8) .
O7 Sm1 O11 C41 -68.7(6) 3_645
O1 Sm1 O11 C41 -149.4(5) .
O6 Sm1 O11 C41 6.3(5) .
O12 Sm1 O11 C41 62.3(5) 1_545
O14 Sm1 O11 C41 120.3(5) 2_645
O2W Sm1 O11 C41 164.0(5) .
O1W Sm1 O11 C41 -71.9(5) .
O7 Sm1 O6 C27 -31.5(5) 3_645
O1 Sm1 O6 C27 -131.4(5) .
O12 Sm1 O6 C27 50.2(5) 1_545
O11 Sm1 O6 C27 -173.9(5) .
O14 Sm1 O6 C27 119.1(5) 2_645
O2W Sm1 O6 C27 32.3(6) .
O1W Sm1 O6 C27 -99.7(5) .
O7 Sm1 O1 C13 69.5(7) 3_645
O6 Sm1 O1 C13 169.3(6) .
O12 Sm1 O1 C13 -13.3(8) 1_545
O11 Sm1 O1 C13 -149.0(7) .
O14 Sm1 O1 C13 -74.8(7) 2_645
O2W Sm1 O1 C13 -0.7(7) .
O1W Sm1 O1 C13 137.7(7) .
Sm2 O8 C28 O9 -73.9(16) 1_656
Sm2 O8 C28 C24 106.9(14) 1_656
Sm1 O14 C42 O13 -51.5(9) 2_665
Sm1 O14 C42 C38 129.0(5) 2_665
Sm2 O13 C42 O14 -63.4(10) 1_666
Sm2 O13 C42 C38 116.1(6) 1_666
C39 C38 C42 O14 18.4(10) .
C37 C38 C42 O14 -160.9(6) .
C39 C38 C42 O13 -161.1(6) .
C37 C38 C42 O13 19.6(9) .
C39 C38 C37 C36 -2.7(10) .
C42 C38 C37 C36 176.6(6) .
Sm1 O6 C27 O7 49.4(8) .
Sm1 O6 C27 C15 -130.9(5) .
Sm1 O7 C27 O6 -140(3) 3_645
Sm1 O7 C27 C15 41(3) 3_645
C16 C15 C27 O6 -25.1(9) .
C20 C15 C27 O6 150.8(6) .
C16 C15 C27 O7 154.7(6) .
C20 C15 C27 O7 -29.4(9) .
C7 O5 C4 C5 -18.6(10) .
C7 O5 C4 C3 165.1(6) .
Sm1 O12 C41 O11 61.2(9) 1_565
Sm1 O12 C41 C29 -119.4(6) 1_565
Sm1 O11 C41 O12 97.4(7) .
Sm1 O11 C41 C29 -82.0(7) .
C34 C29 C41 O12 2.2(9) .
C30 C29 C41 O12 -176.7(6) .
C34 C29 C41 O11 -178.3(6) .
C30 C29 C41 O11 2.7(9) .
C3 C4 C5 C6 1.1(10) .
O5 C4 C5 C6 -174.9(6) .
C12 C11 C10 C9 0.0(10) .
C12 C11 C10 C14 -179.4(6) .
C7 C8 C9 C10 0.5(10) .
C11 C10 C9 C8 -1.3(10) .
C14 C10 C9 C8 178.1(6) .
C34 C29 C30 C31 -2.4(10) .
C41 C29 C30 C31 176.5(6) .
C32 O15 C35 C40 15.9(10) .
C32 O15 C35 C36 -166.4(6) .
Sm1 O1 C13 O2 39.3(10) .
Sm1 O1 C13 C1 -141.1(5) .
Sm2 O2 C13 O1 71.6(8) 2_554
Sm2 O2 C13 C1 -108.1(5) 2_554
C30 C29 C34 C33 1.9(10) .
C41 C29 C34 C33 -177.0(6) .
C32 C33 C34 C29 -0.3(10) .
O1 C13 C1 C6 167.2(6) .
O2 C13 C1 C6 -13.1(9) .
O1 C13 C1 C2 -14.1(8) .
O2 C13 C1 C2 165.6(6) .
C20 C15 C16 C17 -3.2(10) .
C27 C15 C16 C17 172.7(6) .
C18 C17 C16 C15 -0.7(11) .
C26 C25 C24 C23 -0.7(12) .
C26 C25 C24 C28 174.5(7) .
O9 C28 C24 C25 -18.6(10) .
O8 C28 C24 C25 160.7(7) .
O9 C28 C24 C23 156.5(7) .
O8 C28 C24 C23 -24.2(10) .
C10 C11 C12 C7 2.2(11) .
C38 C37 C36 C35 1.4(10) .
C40 C35 C36 C37 1.7(10) .
O15 C35 C36 C37 -176.0(6) .
C2 C1 C6 C5 0.4(10) .
C13 C1 C6 C5 179.2(6) .
C4 C5 C6 C1 -1.3(10) .
C18 O10 C21 C22 120.9(8) .
C18 O10 C21 C26 -67.0(10) .
C26 C21 C22 C23 -1.4(12) .
O10 C21 C22 C23 170.7(6) .
C5 C4 C3 C2 -0.1(10) .
O5 C4 C3 C2 176.3(6) .
C9 C8 C7 C12 1.7(11) .
C9 C8 C7 O5 174.5(6) .
C11 C12 C7 C8 -3.0(11) .
C11 C12 C7 O5 -175.4(6) .
C4 O5 C7 C8 139.9(6) .
C4 O5 C7 C12 -47.5(9) .
C16 C17 C18 C19 3.0(11) .
C16 C17 C18 O10 -172.8(6) .
C20 C19 C18 C17 -1.4(11) .
C20 C19 C18 O10 174.9(6) .
C21 O10 C18 C17 -14.5(11) .
C21 O10 C18 C19 169.4(7) .
C16 C15 C20 C19 4.8(10) .
C27 C15 C20 C19 -171.2(6) .
C18 C19 C20 C15 -2.6(11) .
C37 C38 C39 C40 1.0(10) .
C42 C38 C39 C40 -178.3(6) .
C22 C21 C26 C25 3.9(13) .
O10 C21 C26 C25 -167.9(7) .
C24 C25 C26 C21 -2.8(13) .
C25 C24 C23 C22 3.1(11) .
C28 C24 C23 C22 -172.1(7) .
C21 C22 C23 C24 -2.1(12) .
C29 C30 C31 C32 1.3(10) .
C4 C3 C2 C1 -0.8(10) .
C6 C1 C2 C3 0.6(9) .
C13 C1 C2 C3 -178.2(6) .
C36 C35 C40 C39 -3.4(10) .
O15 C35 C40 C39 174.1(6) .
C38 C39 C40 C35 2.0(10) .
C34 C33 C32 C31 -0.9(10) .
C34 C33 C32 O15 172.9(6) .
C30 C31 C32 C33 0.4(10) .
C30 C31 C32 O15 -173.9(6) .
C35 O15 C32 C33 50.5(9) .
C35 O15 C32 C31 -135.4(6) .
Sm2 O3 C14 O4 -33.2(12) .
Sm2 O3 C14 C10 144.8(6) .
Sm2 O4 C14 O3 -108.7(7) 1_565
Sm2 O4 C14 C10 73.3(8) 1_565
C9 C10 C14 O3 -172.8(6) .
C11 C10 C14 O3 6.6(9) .
C9 C10 C14 O4 5.4(9) .
C11 C10 C14 O4 -175.2(6) .
