#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/85/2218507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218507
loop_
_publ_author_name
'Feng, Sun'
_publ_section_title
catena-Poly[bis(μ-4-methylbenzoato-κ²O:O')heptakis(μ-4-methylbenzoato-κ³O,O':O)trisamarium(III)]
_journal_coeditor_code           RZ2201
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_paper_doi               10.1107/S1600536808014219
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sm3 (C8 H7 O2)9]'
_chemical_formula_moiety         'C72 H63 O18 Sm3'
_chemical_formula_sum            'C72 H63 O18 Sm3'
_chemical_formula_weight         1667.27
_chemical_name_systematic
;catena-Poly[bis(μ-4-methylbenzoato-κ²O:O')heptakis(μ-
4-methylbenzoato-κ³O,O':O)trisamarium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.580(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8527(2)
_cell_length_b                   22.5008(7)
_cell_length_c                   21.8191(8)
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     6756.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57075
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+5.7051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                9574
_reflns_number_total             12173
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218507
_cod_database_fobs_code          2218507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.3049(4) 0.4259(2) 0.1406(2) 0.0367(12) Uani d . 1
C C2 0.3259(4) 0.4090(2) 0.0775(2) 0.0392(12) Uani d . 1
C C3 0.3955(4) 0.4401(3) 0.0509(3) 0.0528(15) Uani d . 1
H H3 0.4293 0.4707 0.0725 0.063 Uiso calc R 1
C C4 0.4155(5) 0.4259(3) -0.0085(3) 0.0635(18) Uani d . 1
H H4 0.4631 0.4472 -0.0259 0.076 Uiso calc R 1
C C5 0.3672(5) 0.3816(3) -0.0419(3) 0.0584(17) Uani d . 1
C C6 0.2992(6) 0.3506(3) -0.0142(3) 0.0660(19) Uani d . 1
H H6 0.2664 0.3196 -0.0358 0.079 Uiso calc R 1
C C7 0.2772(5) 0.3635(3) 0.0448(2) 0.0499(15) Uani d . 1
H H7 0.2302 0.3417 0.0621 0.060 Uiso calc R 1
C C8 0.3895(7) 0.3672(4) -0.1069(3) 0.088(3) Uani d . 1
H H8A 0.4098 0.3265 -0.1087 0.132 Uiso calc R 1
H H8B 0.4405 0.3927 -0.1176 0.132 Uiso calc R 1
H H8C 0.3322 0.3733 -0.1354 0.132 Uiso calc R 1
C C9 0.4184(4) 0.5513(2) 0.2748(2) 0.0363(12) Uani d . 1
C C10 0.5085(4) 0.5868(2) 0.2799(2) 0.0364(12) Uani d . 1
C C11 0.5969(4) 0.5606(3) 0.3028(3) 0.0520(16) Uani d . 1
H H11 0.5989 0.5204 0.3130 0.062 Uiso calc R 1
C C12 0.6806(5) 0.5936(3) 0.3102(3) 0.0655(19) Uani d . 1
H H12 0.7386 0.5757 0.3262 0.079 Uiso calc R 1
C C13 0.6805(5) 0.6534(3) 0.2944(3) 0.0589(17) Uani d . 1
C C14 0.5941(4) 0.6786(3) 0.2706(3) 0.0558(16) Uani d . 1
H H14 0.5925 0.7184 0.2591 0.067 Uiso calc R 1
C C15 0.5100(4) 0.6460(2) 0.2637(3) 0.0463(14) Uani d . 1
H H15 0.4524 0.6643 0.2476 0.056 Uiso calc R 1
C C16 0.7733(5) 0.6894(4) 0.3053(4) 0.097(3) Uani d . 1
H H16A 0.7642 0.7270 0.2845 0.146 Uiso calc R 1
H H16B 0.8252 0.6682 0.2894 0.146 Uiso calc R 1
H H16C 0.7894 0.6960 0.3487 0.146 Uiso calc R 1
C C17 0.3320(4) 0.7272(3) 0.1541(3) 0.0441(14) Uani d . 1
C C18 0.3746(4) 0.7327(2) 0.0949(2) 0.0371(12) Uani d . 1
C C19 0.4264(5) 0.7827(3) 0.0816(3) 0.0556(16) Uani d . 1
H H19 0.4340 0.8139 0.1097 0.067 Uiso calc R 1
C C20 0.4672(5) 0.7866(3) 0.0263(3) 0.071(2) Uani d . 1
H H20 0.5012 0.8206 0.0176 0.085 Uiso calc R 1
C C21 0.4578(5) 0.7409(3) -0.0156(3) 0.0611(18) Uani d . 1
C C22 0.4053(5) 0.6921(3) -0.0019(3) 0.0665(19) Uani d . 1
H H22 0.3970 0.6611 -0.0301 0.080 Uiso calc R 1
C C23 0.3645(5) 0.6876(3) 0.0524(3) 0.0578(17) Uani d . 1
H H23 0.3297 0.6537 0.0604 0.069 Uiso calc R 1
C C24 0.5035(7) 0.7440(4) -0.0752(3) 0.098(3) Uani d . 1
H H24A 0.5306 0.7060 -0.0836 0.148 Uiso calc R 1
H H24B 0.5540 0.7734 -0.0715 0.148 Uiso calc R 1
H H24C 0.4549 0.7546 -0.1084 0.148 Uiso calc R 1
C C25 0.2101(4) 0.8949(2) 0.1485(2) 0.0343(12) Uani d . 1
C C26 0.1816(4) 0.8575(2) 0.0936(2) 0.0375(12) Uani d . 1
C C27 0.1914(5) 0.8789(3) 0.0356(3) 0.0568(17) Uani d . 1
H H27 0.2148 0.9172 0.0311 0.068 Uiso calc R 1
C C28 0.1670(6) 0.8441(3) -0.0159(3) 0.068(2) Uani d . 1
H H28 0.1727 0.8597 -0.0548 0.082 Uiso calc R 1
C C29 0.1342(5) 0.7869(3) -0.0105(3) 0.0539(16) Uani d . 1
C C30 0.1219(5) 0.7658(3) 0.0474(3) 0.0523(16) Uani d . 1
H H30 0.0973 0.7278 0.0517 0.063 Uiso calc R 1
C C31 0.1457(4) 0.8007(2) 0.0991(2) 0.0390(13) Uani d . 1
H H31 0.1375 0.7857 0.1379 0.047 Uiso calc R 1
C C32 0.1106(6) 0.7477(3) -0.0677(3) 0.082(2) Uani d . 1
H H32A 0.0977 0.7724 -0.1036 0.123 Uiso calc R 1
H H32B 0.0544 0.7239 -0.0630 0.123 Uiso calc R 1
H H32C 0.1649 0.7223 -0.0724 0.123 Uiso calc R 1
C C33 0.0824(4) 0.7759(2) 0.2579(2) 0.0364(12) Uani d . 1
C C34 -0.0177(4) 0.7831(2) 0.2281(2) 0.0404(13) Uani d . 1
C C35 -0.0660(5) 0.8349(3) 0.2368(3) 0.069(2) Uani d . 1
H H35 -0.0364 0.8640 0.2628 0.083 Uiso calc R 1
C C36 -0.1578(6) 0.8444(4) 0.2074(4) 0.080(2) Uani d . 1
H H36 -0.1894 0.8800 0.2134 0.096 Uiso calc R 1
C C37 -0.2038(5) 0.8018(4) 0.1691(4) 0.076(2) Uani d . 1
C C38 -0.1543(5) 0.7502(4) 0.1608(3) 0.075(2) Uani d . 1
H H38 -0.1843 0.7207 0.1355 0.089 Uiso calc R 1
C C39 -0.0619(4) 0.7408(3) 0.1889(3) 0.0566(16) Uani d . 1
H H39 -0.0292 0.7059 0.1814 0.068 Uiso calc R 1
C C40 -0.3065(6) 0.8119(5) 0.1373(5) 0.115(4) Uani d . 1
H H40A -0.3067 0.8079 0.0935 0.172 Uiso calc R 1
H H40B -0.3278 0.8512 0.1467 0.172 Uiso calc R 1
H H40C -0.3497 0.7831 0.1518 0.172 Uiso calc R 1
C C41 0.0982(4) 0.5836(2) 0.3264(2) 0.0398(13) Uani d . 1
C C42 0.0341(4) 0.5525(2) 0.3654(2) 0.0381(12) Uani d . 1
C C43 -0.0362(5) 0.5844(3) 0.3920(3) 0.0587(17) Uani d . 1
H H43 -0.0412 0.6253 0.3862 0.070 Uiso calc R 1
C C44 -0.0984(5) 0.5558(4) 0.4267(3) 0.070(2) Uani d . 1
H H44 -0.1452 0.5778 0.4441 0.083 Uiso calc R 1
C C45 -0.0933(5) 0.4955(3) 0.4364(3) 0.0557(16) Uani d . 1
C C46 -0.0223(5) 0.4639(3) 0.4109(3) 0.0613(18) Uani d . 1
H H46 -0.0170 0.4231 0.4172 0.074 Uiso calc R 1
C C47 0.0409(5) 0.4924(3) 0.3760(3) 0.0496(15) Uani d . 1
H H47 0.0887 0.4706 0.3594 0.059 Uiso calc R 1
C C48 -0.1626(5) 0.4639(4) 0.4741(3) 0.081(2) Uani d . 1
H H48A -0.1894 0.4920 0.5007 0.121 Uiso calc R 1
H H48B -0.1283 0.4335 0.4986 0.121 Uiso calc R 1
H H48C -0.2142 0.4463 0.4470 0.121 Uiso calc R 1
C C49 0.0347(4) 0.3963(3) 0.2248(3) 0.0450(14) Uani d . 1
C C50 -0.0703(4) 0.4102(2) 0.2115(2) 0.0395(12) Uani d . 1
C C51 -0.1052(5) 0.4659(3) 0.2248(3) 0.0537(16) Uani d . 1
H H51 -0.0645 0.4943 0.2452 0.064 Uiso calc R 1
C C52 -0.2030(5) 0.4785(3) 0.2067(3) 0.0667(19) Uani d . 1
H H52 -0.2274 0.5154 0.2162 0.080 Uiso calc R 1
C C53 -0.2641(5) 0.4381(3) 0.1756(3) 0.0611(18) Uani d . 1
C C54 -0.2284(5) 0.3826(3) 0.1648(3) 0.0628(18) Uani d . 1
H H54 -0.2699 0.3540 0.1455 0.075 Uiso calc R 1
C C55 -0.1324(4) 0.3685(3) 0.1820(3) 0.0484(14) Uani d . 1
H H55 -0.1094 0.3309 0.1737 0.058 Uiso calc R 1
C C56 -0.3693(5) 0.4546(4) 0.1534(4) 0.103(3) Uani d . 1
H H56A -0.3995 0.4709 0.1872 0.155 Uiso calc R 1
H H56B -0.4040 0.4197 0.1382 0.155 Uiso calc R 1
H H56C -0.3705 0.4836 0.1210 0.155 Uiso calc R 1
C C57 0.0873(4) 0.5670(2) 0.1536(2) 0.0366(12) Uani d . 1
C C58 0.0181(4) 0.5315(2) 0.1118(2) 0.0381(12) Uani d . 1
C C59 -0.0730(4) 0.5542(3) 0.0921(3) 0.0505(15) Uani d . 1
H H59 -0.0890 0.5924 0.1037 0.061 Uiso calc R 1
C C60 -0.1402(5) 0.5209(3) 0.0556(3) 0.0551(16) Uani d . 1
H H60 -0.2014 0.5366 0.0431 0.066 Uiso calc R 1
C C61 -0.1177(5) 0.4643(3) 0.0373(3) 0.0517(16) Uani d . 1
C C62 -0.0264(5) 0.4420(3) 0.0558(3) 0.0525(16) Uani d . 1
H H62 -0.0105 0.4041 0.0432 0.063 Uiso calc R 1
C C63 0.0417(4) 0.4747(2) 0.0924(2) 0.0426(13) Uani d . 1
H H63 0.1031 0.4590 0.1041 0.051 Uiso calc R 1
C C64 -0.1926(5) 0.4270(3) -0.0016(3) 0.076(2) Uani d . 1
H H64A -0.1601 0.3973 -0.0233 0.114 Uiso calc R 1
H H64B -0.2305 0.4521 -0.0308 0.114 Uiso calc R 1
H H64C -0.2344 0.4081 0.0246 0.114 Uiso calc R 1
C C65 0.3291(4) 0.7149(2) 0.3703(2) 0.0337(11) Uani d . 1
C C66 0.3513(4) 0.6720(2) 0.4208(2) 0.0362(12) Uani d . 1
C C67 0.3792(5) 0.6917(3) 0.4804(3) 0.0550(16) Uani d . 1
H H67 0.3812 0.7323 0.4885 0.066 Uiso calc R 1
C C68 0.4040(5) 0.6526(3) 0.5275(3) 0.0567(17) Uani d . 1
H H68 0.4216 0.6670 0.5672 0.068 Uiso calc R 1
C C69 0.4034(4) 0.5920(3) 0.5173(3) 0.0467(14) Uani d . 1
C C70 0.3746(4) 0.5723(3) 0.4583(3) 0.0509(15) Uani d . 1
H H70 0.3729 0.5316 0.4504 0.061 Uiso calc R 1
C C71 0.3484(4) 0.6113(2) 0.4109(3) 0.0474(14) Uani d . 1
H H71 0.3284 0.5968 0.3716 0.057 Uiso calc R 1
C C72 0.4347(6) 0.5499(3) 0.5700(3) 0.074(2) Uani d . 1
H H72A 0.5038 0.5524 0.5803 0.111 Uiso calc R 1
H H72B 0.4172 0.5100 0.5578 0.111 Uiso calc R 1
H H72C 0.4030 0.5607 0.6053 0.111 Uiso calc R 1
Sm Sm2 0.204869(19) 0.640988(10) 0.239154(11) 0.02989(8) Uani d . 1
Sm Sm3 0.247655(18) 0.477166(10) 0.251356(11) 0.02855(8) Uani d . 1
Sm Sm1 0.282165(18) 0.806693(10) 0.279308(11) 0.02956(8) Uani d . 1
O O1 0.2392(3) 0.39776(15) 0.16682(15) 0.0368(8) Uani d . 1
O O2 0.3486(3) 0.46826(18) 0.16786(18) 0.0512(10) Uani d . 1
O O3 0.4185(3) 0.49858(17) 0.29158(18) 0.0479(10) Uani d . 1
O O4 0.3385(2) 0.57567(15) 0.25193(16) 0.0382(8) Uani d . 1
O O5 0.2850(3) 0.68050(18) 0.16290(19) 0.0556(11) Uani d . 1
O O6 0.3440(3) 0.7683(2) 0.19299(18) 0.0551(11) Uani d . 1
O O7 0.2092(3) 0.87445(14) 0.20322(14) 0.0347(8) Uani d . 1
O O8 0.2347(3) 0.94762(16) 0.14133(16) 0.0446(9) Uani d . 1
O O9 0.1154(3) 0.80769(16) 0.30229(17) 0.0452(9) Uani d . 1
O O10 0.1397(2) 0.73852(14) 0.23482(15) 0.0341(8) Uani d . 1
O O11 0.0900(3) 0.63750(16) 0.3154(2) 0.0597(12) Uani d . 1
O O12 0.1641(3) 0.55398(16) 0.30265(17) 0.0424(9) Uani d . 1
O O13 0.1684(2) 0.54455(15) 0.17555(16) 0.0375(8) Uani d . 1
O O14 0.0667(3) 0.61854(17) 0.1674(2) 0.0615(12) Uani d . 1
O O15 0.0931(3) 0.4370(2) 0.24686(18) 0.0539(11) Uani d . 1
O O16 0.0624(3) 0.34545(19) 0.2123(2) 0.0600(12) Uani d . 1
O O19 0.3002(3) 0.69764(15) 0.31549(15) 0.0384(8) Uani d . 1
O O20 0.3381(3) 0.76940(16) 0.37995(17) 0.0567(12) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 C1 O1 . . 119.4(5)
O2 C1 C2 . . 120.2(5)
O1 C1 C2 . . 120.4(5)
O2 C1 Sm3 . . 57.0(3)
O1 C1 Sm3 . . 63.1(3)
C2 C1 Sm3 . . 169.5(3)
C3 C2 C7 . . 119.0(5)
C3 C2 C1 . . 118.8(5)
C7 C2 C1 . . 122.2(5)
C2 C3 C4 . . 120.0(6)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C5 C4 C3 . . 121.8(6)
C5 C4 H4 . . 119.1
C3 C4 H4 . . 119.1
C4 C5 C6 . . 117.3(6)
C4 C5 C8 . . 120.9(7)
C6 C5 C8 . . 121.8(7)
C5 C6 C7 . . 122.6(6)
C5 C6 H6 . . 118.7
C7 C6 H6 . . 118.7
C2 C7 C6 . . 119.3(6)
C2 C7 H7 . . 120.3
C6 C7 H7 . . 120.3
C5 C8 H8A . . 109.5
C5 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C5 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O3 C9 O4 . . 119.7(5)
O3 C9 C10 . . 121.6(5)
O4 C9 C10 . . 118.7(5)
O3 C9 Sm3 . . 58.3(3)
O4 C9 Sm3 . . 61.8(3)
C10 C9 Sm3 . . 173.5(4)
C15 C10 C11 . . 117.4(5)
C15 C10 C9 . . 122.8(5)
C11 C10 C9 . . 119.7(5)
C12 C11 C10 . . 120.4(6)
C12 C11 H11 . . 119.8
C10 C11 H11 . . 119.8
C11 C12 C13 . . 121.3(6)
C11 C12 H12 . . 119.4
C13 C12 H12 . . 119.4
C14 C13 C12 . . 118.1(6)
C14 C13 C16 . . 121.7(7)
C12 C13 C16 . . 120.1(7)
C15 C14 C13 . . 121.0(6)
C15 C14 H14 . . 119.5
C13 C14 H14 . . 119.5
C14 C15 C10 . . 121.8(6)
C14 C15 H15 . . 119.1
C10 C15 H15 . . 119.1
C13 C16 H16A . . 109.5
C13 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C13 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O6 C17 O5 . . 122.9(5)
O6 C17 C18 . . 119.5(5)
O5 C17 C18 . . 117.7(5)
C23 C18 C19 . . 118.3(5)
C23 C18 C17 . . 120.5(5)
C19 C18 C17 . . 121.2(5)
C18 C19 C20 . . 120.4(6)
C18 C19 H19 . . 119.8
C20 C19 H19 . . 119.8
C21 C20 C19 . . 120.8(7)
C21 C20 H20 . . 119.6
C19 C20 H20 . . 119.6
C22 C21 C20 . . 117.9(6)
C22 C21 C24 . . 120.7(7)
C20 C21 C24 . . 121.4(7)
C21 C22 C23 . . 121.9(6)
C21 C22 H22 . . 119.0
C23 C22 H22 . . 119.0
C18 C23 C22 . . 120.6(6)
C18 C23 H23 . . 119.7
C22 C23 H23 . . 119.7
C21 C24 H24A . . 109.5
C21 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C21 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
O8 C25 O7 . . 119.3(4)
O8 C25 C26 . . 119.4(5)
O7 C25 C26 . . 121.3(5)
O8 C25 Sm3 . 2 56.5(3)
O7 C25 Sm3 . 2 62.9(2)
C26 C25 Sm3 . 2 173.9(3)
C27 C26 C31 . . 118.6(5)
C27 C26 C25 . . 120.0(5)
C31 C26 C25 . . 121.4(5)
C26 C27 C28 . . 120.7(6)
C26 C27 H27 . . 119.7
C28 C27 H27 . . 119.7
C29 C28 C27 . . 121.0(6)
C29 C28 H28 . . 119.5
C27 C28 H28 . . 119.5
C28 C29 C30 . . 118.4(5)
C28 C29 C32 . . 120.8(6)
C30 C29 C32 . . 120.8(6)
C29 C30 C31 . . 120.7(6)
C29 C30 H30 . . 119.6
C31 C30 H30 . . 119.6
C26 C31 C30 . . 120.5(5)
C26 C31 H31 . . 119.7
C30 C31 H31 . . 119.7
C29 C32 H32A . . 109.5
C29 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C29 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
O9 C33 O10 . . 119.1(5)
O9 C33 C34 . . 121.5(5)
O10 C33 C34 . . 119.2(5)
O9 C33 Sm1 . . 57.9(3)
O10 C33 Sm1 . . 66.0(3)
C34 C33 Sm1 . . 153.8(4)
C35 C34 C39 . . 119.0(6)
C35 C34 C33 . . 119.0(5)
C39 C34 C33 . . 121.9(5)
C34 C35 C36 . . 120.6(7)
C34 C35 H35 . . 119.7
C36 C35 H35 . . 119.7
C35 C36 C37 . . 121.0(7)
C35 C36 H36 . . 119.5
C37 C36 H36 . . 119.5
C38 C37 C36 . . 117.7(6)
C38 C37 C40 . . 121.4(8)
C36 C37 C40 . . 120.9(8)
C39 C38 C37 . . 121.8(7)
C39 C38 H38 . . 119.1
C37 C38 H38 . . 119.1
C38 C39 C34 . . 119.9(6)
C38 C39 H39 . . 120.1
C34 C39 H39 . . 120.1
C37 C40 H40A . . 109.5
C37 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C37 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
O11 C41 O12 . . 118.9(5)
O11 C41 C42 . . 121.9(5)
O12 C41 C42 . . 119.2(5)
O11 C41 Sm2 . . 58.0(3)
O12 C41 Sm2 . . 61.3(3)
C42 C41 Sm2 . . 173.3(4)
C47 C42 C43 . . 118.4(5)
C47 C42 C41 . . 122.0(5)
C43 C42 C41 . . 119.6(5)
C44 C43 C42 . . 120.3(6)
C44 C43 H43 . . 119.9
C42 C43 H43 . . 119.9
C43 C44 C45 . . 121.6(6)
C43 C44 H44 . . 119.2
C45 C44 H44 . . 119.2
C44 C45 C46 . . 118.2(6)
C44 C45 C48 . . 121.6(7)
C46 C45 C48 . . 120.2(7)
C47 C46 C45 . . 120.6(6)
C47 C46 H46 . . 119.7
C45 C46 H46 . . 119.7
C42 C47 C46 . . 120.9(6)
C42 C47 H47 . . 119.6
C46 C47 H47 . . 119.6
C45 C48 H48A . . 109.5
C45 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C45 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
O16 C49 O15 . . 122.8(5)
O16 C49 C50 . . 118.0(5)
O15 C49 C50 . . 119.1(5)
C55 C50 C51 . . 119.8(5)
C55 C50 C49 . . 119.6(5)
C51 C50 C49 . . 120.5(5)
C50 C51 C52 . . 118.3(6)
C50 C51 H51 . . 120.8
C52 C51 H51 . . 120.8
C53 C52 C51 . . 122.2(6)
C53 C52 H52 . . 118.9
C51 C52 H52 . . 118.9
C52 C53 C54 . . 118.3(6)
C52 C53 C56 . . 120.7(7)
C54 C53 C56 . . 121.0(7)
C53 C54 C55 . . 121.3(6)
C53 C54 H54 . . 119.4
C55 C54 H54 . . 119.4
C54 C55 C50 . . 120.1(6)
C54 C55 H55 . . 120.0
C50 C55 H55 . . 120.0
C53 C56 H56A . . 109.5
C53 C56 H56B . . 109.5
H56A C56 H56B . . 109.5
C53 C56 H56C . . 109.5
H56A C56 H56C . . 109.5
H56B C56 H56C . . 109.5
O14 C57 O13 . . 119.8(5)
O14 C57 C58 . . 120.2(5)
O13 C57 C58 . . 120.0(5)
O14 C57 Sm2 . . 55.1(3)
O13 C57 Sm2 . . 64.8(3)
C58 C57 Sm2 . . 174.3(4)
C59 C58 C63 . . 118.7(5)
C59 C58 C57 . . 119.7(5)
C63 C58 C57 . . 121.5(5)
C60 C59 C58 . . 120.7(6)
C60 C59 H59 . . 119.6
C58 C59 H59 . . 119.6
C59 C60 C61 . . 120.6(6)
C59 C60 H60 . . 119.7
C61 C60 H60 . . 119.7
C62 C61 C60 . . 118.8(5)
C62 C61 C64 . . 120.5(6)
C60 C61 C64 . . 120.7(6)
C63 C62 C61 . . 121.4(6)
C63 C62 H62 . . 119.3
C61 C62 H62 . . 119.3
C62 C63 C58 . . 119.7(5)
C62 C63 H63 . . 120.2
C58 C63 H63 . . 120.2
C61 C64 H64A . . 109.5
C61 C64 H64B . . 109.5
H64A C64 H64B . . 109.5
C61 C64 H64C . . 109.5
H64A C64 H64C . . 109.5
H64B C64 H64C . . 109.5
O20 C65 O19 . . 118.1(4)
O20 C65 C66 . . 120.6(5)
O19 C65 C66 . . 121.2(4)
O20 C65 Sm1 . . 54.8(3)
O19 C65 Sm1 . . 63.4(2)
C66 C65 Sm1 . . 174.9(4)
C71 C66 C67 . . 117.6(5)
C71 C66 C65 . . 122.0(5)
C67 C66 C65 . . 120.3(5)
C68 C67 C66 . . 121.2(6)
C68 C67 H67 . . 119.4
C66 C67 H67 . . 119.4
C67 C68 C69 . . 121.2(6)
C67 C68 H68 . . 119.4
C69 C68 H68 . . 119.4
C70 C69 C68 . . 117.7(5)
C70 C69 C72 . . 122.4(6)
C68 C69 C72 . . 119.9(6)
C71 C70 C69 . . 121.4(6)
C71 C70 H70 . . 119.3
C69 C70 H70 . . 119.3
C70 C71 C66 . . 120.8(5)
C70 C71 H71 . . 119.6
C66 C71 H71 . . 119.6
C69 C72 H72A . . 109.5
C69 C72 H72B . . 109.5
H72A C72 H72B . . 109.5
C69 C72 H72C . . 109.5
H72A C72 H72C . . 109.5
H72B C72 H72C . . 109.5
O5 Sm2 O4 . . 83.57(14)
O5 Sm2 O10 . . 79.94(13)
O4 Sm2 O10 . . 150.81(12)
O5 Sm2 O19 . . 91.39(14)
O4 Sm2 O19 . . 83.42(12)
O10 Sm2 O19 . . 73.13(11)
O5 Sm2 O14 . . 91.41(16)
O4 Sm2 O14 . . 120.44(12)
O10 Sm2 O14 . . 84.06(12)
O19 Sm2 O14 . . 156.14(12)
O5 Sm2 O11 . . 157.21(14)
O4 Sm2 O11 . . 117.79(13)
O10 Sm2 O11 . . 77.34(12)
O19 Sm2 O11 . . 83.84(14)
O14 Sm2 O11 . . 84.44(17)
O5 Sm2 O12 . . 150.25(13)
O4 Sm2 O12 . . 70.74(12)
O10 Sm2 O12 . . 129.62(12)
O19 Sm2 O12 . . 100.05(12)
O14 Sm2 O12 . . 89.01(14)
O11 Sm2 O12 . . 52.31(12)
O5 Sm2 O13 . . 90.97(13)
O4 Sm2 O13 . . 69.12(11)
O10 Sm2 O13 . . 134.67(11)
O19 Sm2 O13 . . 151.98(11)
O14 Sm2 O13 . . 51.61(12)
O11 Sm2 O13 . . 103.67(13)
O12 Sm2 O13 . . 66.35(11)
O5 Sm2 C41 . . 174.76(15)
O4 Sm2 C41 . . 95.69(14)
O10 Sm2 C41 . . 102.81(14)
O19 Sm2 C41 . . 93.68(14)
O14 Sm2 C41 . . 84.48(16)
O11 Sm2 C41 . . 25.60(13)
O12 Sm2 C41 . . 26.83(13)
O13 Sm2 C41 . . 83.93(13)
O5 Sm2 C57 . . 92.23(15)
O4 Sm2 C57 . . 95.44(13)
O10 Sm2 C57 . . 109.06(13)
O19 Sm2 C57 . . 176.06(13)
O14 Sm2 C57 . . 25.25(13)
O11 Sm2 C57 . . 93.40(15)
O12 Sm2 C57 . . 76.02(14)
O13 Sm2 C57 . . 26.38(12)
C41 Sm2 C57 . . 82.67(15)
O5 Sm2 Sm3 . . 110.45(10)
O4 Sm2 Sm3 . . 42.28(8)
O10 Sm2 Sm3 . . 166.45(8)
O19 Sm2 Sm3 . . 114.11(8)
O14 Sm2 Sm3 . . 86.94(9)
O11 Sm2 Sm3 . . 91.74(9)
O12 Sm2 Sm3 . . 39.86(8)
O13 Sm2 Sm3 . . 39.90(7)
C41 Sm2 Sm3 . . 66.16(11)
C57 Sm2 Sm3 . . 63.07(10)
O5 Sm2 Sm1 . . 69.64(11)
O4 Sm2 Sm1 . . 111.92(8)
O10 Sm2 Sm1 . . 39.41(8)
O19 Sm2 Sm1 . . 39.00(8)
O14 Sm2 Sm1 . . 121.50(9)
O11 Sm2 Sm1 . . 93.49(9)
O12 Sm2 Sm1 . . 133.55(8)
O13 Sm2 Sm1 . . 159.97(8)
C41 Sm2 Sm1 . . 115.32(11)
C57 Sm2 Sm1 . . 144.33(10)
Sm3 Sm2 Sm1 . . 151.439(9)
O15 Sm3 O13 . . 82.56(13)
O15 Sm3 O8 . 2_545 85.66(14)
O13 Sm3 O8 . 2_545 145.46(12)
O15 Sm3 O12 . . 79.03(14)
O13 Sm3 O12 . . 70.41(12)
O8 Sm3 O12 2_545 . 75.52(12)
O15 Sm3 O2 . . 123.04(14)
O13 Sm3 O2 . . 78.08(13)
O8 Sm3 O2 2_545 . 134.44(14)
O12 Sm3 O2 . . 138.73(13)
O15 Sm3 O3 . . 158.87(14)
O13 Sm3 O3 . . 117.52(12)
O8 Sm3 O3 2_545 . 73.96(13)
O12 Sm3 O3 . . 100.68(13)
O2 Sm3 O3 . . 70.89(14)
O15 Sm3 O4 . . 142.51(13)
O13 Sm3 O4 . . 69.06(11)
O8 Sm3 O4 2_545 . 103.83(12)
O12 Sm3 O4 . . 68.86(12)
O2 Sm3 O4 . . 75.45(12)
O3 Sm3 O4 . . 51.48(11)
O15 Sm3 O7 . 2_545 80.64(13)
O13 Sm3 O7 . 2_545 154.26(11)
O8 Sm3 O7 2_545 2_545 51.94(11)
O12 Sm3 O7 . 2_545 124.60(11)
O2 Sm3 O7 . 2_545 95.00(13)
O3 Sm3 O7 . 2_545 82.37(11)
O4 Sm3 O7 . 2_545 133.68(11)
O15 Sm3 O1 . . 74.43(13)
O13 Sm3 O1 . . 87.99(11)
O8 Sm3 O1 2_545 . 119.77(11)
O12 Sm3 O1 . . 147.68(12)
O2 Sm3 O1 . . 52.04(12)
O3 Sm3 O1 . . 110.73(12)
O4 Sm3 O1 . . 126.30(11)
O7 Sm3 O1 2_545 . 68.79(10)
O15 Sm3 C1 . . 98.67(15)
O13 Sm3 C1 . . 79.82(13)
O8 Sm3 C1 2_545 . 134.21(13)
O12 Sm3 C1 . . 150.21(13)
O2 Sm3 C1 . . 25.44(13)
O3 Sm3 C1 . . 91.81(14)
O4 Sm3 C1 . . 99.77(14)
O7 Sm3 C1 2_545 . 83.59(12)
O1 Sm3 C1 . . 26.80(13)
O15 Sm3 C25 . 2_545 83.55(14)
O13 Sm3 C25 . 2_545 164.44(13)
O8 Sm3 C25 2_545 2_545 25.50(13)
O12 Sm3 C25 . 2_545 100.07(14)
O2 Sm3 C25 . 2_545 115.64(15)
O3 Sm3 C25 . 2_545 75.67(13)
O4 Sm3 C25 . 2_545 119.95(12)
O7 Sm3 C25 2_545 2_545 26.48(12)
O1 Sm3 C25 . 2_545 94.98(13)
C1 Sm3 C25 . 2_545 109.24(14)
O15 Sm3 C9 . . 165.08(15)
O13 Sm3 C9 . . 93.31(13)
O8 Sm3 C9 2_545 . 89.84(14)
O12 Sm3 C9 . . 86.07(14)
O2 Sm3 C9 . . 69.55(14)
O3 Sm3 C9 . . 25.23(13)
O4 Sm3 C9 . . 26.35(12)
O7 Sm3 C9 2_545 . 107.60(13)
O1 Sm3 C9 . . 119.91(13)
C1 Sm3 C9 . . 94.67(15)
C25 Sm3 C9 2_545 . 98.37(14)
O16 Sm1 O6 2 . 77.16(15)
O16 Sm1 O7 2 . 97.47(14)
O6 Sm1 O7 . . 80.80(13)
O16 Sm1 O20 2 . 81.90(16)
O6 Sm1 O20 . . 120.15(15)
O7 Sm1 O20 . . 157.90(12)
O16 Sm1 O1 2 2 78.74(14)
O6 Sm1 O1 . 2 142.47(14)
O7 Sm1 O1 . 2 74.30(11)
O20 Sm1 O1 . 2 83.98(12)
O16 Sm1 O9 2 . 152.02(13)
O6 Sm1 O9 . . 128.40(13)
O7 Sm1 O9 . . 78.50(13)
O20 Sm1 O9 . . 91.68(15)
O1 Sm1 O9 2 . 73.50(12)
O16 Sm1 O19 2 . 106.14(14)
O6 Sm1 O19 . . 82.10(14)
O7 Sm1 O19 . . 146.82(11)
O20 Sm1 O19 . . 51.44(11)
O1 Sm1 O19 2 . 132.51(11)
O9 Sm1 O19 . . 90.38(12)
O16 Sm1 O10 2 . 155.98(13)
O6 Sm1 O10 . . 79.20(13)
O7 Sm1 O10 . . 82.80(11)
O20 Sm1 O10 . . 106.72(12)
O1 Sm1 O10 2 . 123.81(11)
O9 Sm1 O10 . . 51.72(11)
O19 Sm1 O10 . . 66.16(10)
O16 Sm1 C33 2 . 170.75(15)
O6 Sm1 C33 . . 102.65(15)
O7 Sm1 C33 . . 73.46(13)
O20 Sm1 C33 . . 105.77(15)
O1 Sm1 C33 2 . 96.70(14)
O9 Sm1 C33 . . 25.92(13)
O19 Sm1 C33 . . 82.90(13)
O10 Sm1 C33 . . 27.13(12)
O16 Sm1 C65 2 . 94.67(15)
O6 Sm1 C65 . . 102.50(15)
O7 Sm1 C65 . . 167.85(13)
O20 Sm1 C65 . . 25.20(13)
O1 Sm1 C65 2 . 107.76(13)
O9 Sm1 C65 . . 90.52(14)
O19 Sm1 C65 . . 26.25(12)
O10 Sm1 C65 . . 86.33(12)
C33 Sm1 C65 . . 94.39(14)
O16 Sm1 Sm3 2 2 73.87(11)
O6 Sm1 Sm3 . 2 105.54(11)
O7 Sm1 Sm3 . 2 39.39(8)
O20 Sm1 Sm3 . 2 121.18(9)
O1 Sm1 Sm3 2 2 39.50(8)
O9 Sm1 Sm3 . 2 86.66(9)
O19 Sm1 Sm3 . 2 172.01(8)
O10 Sm1 Sm3 . 2 117.04(7)
C33 Sm1 Sm3 . 2 97.46(10)
C65 Sm1 Sm3 . 2 146.22(10)
O16 Sm1 Sm2 2 . 126.90(11)
O6 Sm1 Sm2 . . 65.48(11)
O7 Sm1 Sm2 . . 111.45(8)
O20 Sm1 Sm2 . . 85.62(9)
O1 Sm1 Sm2 2 . 150.46(9)
O9 Sm1 Sm2 . . 79.27(9)
O19 Sm1 Sm2 . . 35.38(7)
O10 Sm1 Sm2 . . 35.40(7)
C33 Sm1 Sm2 . . 59.90(10)
C65 Sm1 Sm2 . . 60.73(10)
Sm3 Sm1 Sm2 2 . 150.230(8)
C1 O1 Sm1 . 2_545 140.1(3)
C1 O1 Sm3 . . 90.1(3)
Sm1 O1 Sm3 2_545 . 103.95(12)
C1 O2 Sm3 . . 97.6(3)
C9 O3 Sm3 . . 96.5(3)
C9 O4 Sm2 . . 160.7(3)
C9 O4 Sm3 . . 91.9(3)
Sm2 O4 Sm3 . . 99.26(12)
C17 O5 Sm2 . . 137.5(4)
C17 O6 Sm1 . . 142.2(4)
C25 O7 Sm1 . . 145.9(3)
C25 O7 Sm3 . 2 90.6(3)
Sm1 O7 Sm3 . 2 104.23(11)
C25 O8 Sm3 . 2 98.0(3)
C33 O9 Sm1 . . 96.2(3)
C33 O10 Sm2 . . 146.3(3)
C33 O10 Sm1 . . 86.8(3)
Sm2 O10 Sm1 . . 105.19(12)
C41 O11 Sm2 . . 96.4(3)
C41 O12 Sm3 . . 162.5(4)
C41 O12 Sm2 . . 91.9(3)
Sm3 O12 Sm2 . . 98.76(12)
C57 O13 Sm3 . . 145.0(3)
C57 O13 Sm2 . . 88.8(3)
Sm3 O13 Sm2 . . 96.52(11)
C57 O14 Sm2 . . 99.7(3)
C49 O15 Sm3 . . 146.8(4)
C49 O16 Sm1 . 2_545 129.5(4)
C65 O19 Sm2 . . 155.4(3)
C65 O19 Sm1 . . 90.4(3)
Sm2 O19 Sm1 . . 105.62(12)
C65 O20 Sm1 . . 100.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.244(6)
C1 O1 . 1.295(6)
C1 C2 . 1.487(7)
C1 Sm3 . 2.871(5)
C2 C3 . 1.373(8)
C2 C7 . 1.379(8)
C3 C4 . 1.394(8)
C3 H3 . 0.9300
C4 C5 . 1.364(9)
C4 H4 . 0.9300
C5 C6 . 1.366(10)
C5 C8 . 1.521(9)
C6 C7 . 1.387(8)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 O3 . 1.240(6)
C9 O4 . 1.284(6)
C9 C10 . 1.475(7)
C9 Sm3 . 2.891(5)
C10 C15 . 1.379(7)
C10 C11 . 1.399(7)
C11 C12 . 1.372(9)
C11 H11 . 0.9300
C12 C13 . 1.388(10)
C12 H12 . 0.9300
C13 C14 . 1.371(9)
C13 C16 . 1.516(9)
C14 C15 . 1.369(8)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
C17 O6 . 1.253(7)
C17 O5 . 1.262(7)
C17 C18 . 1.485(8)
C18 C23 . 1.371(8)
C18 C19 . 1.383(8)
C19 C20 . 1.393(9)
C19 H19 . 0.9300
C20 C21 . 1.372(10)
C20 H20 . 0.9300
C21 C22 . 1.369(10)
C21 C24 . 1.512(9)
C22 C23 . 1.373(9)
C22 H22 . 0.9300
C23 H23 . 0.9300
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
C25 O8 . 1.249(6)
C25 O7 . 1.281(6)
C25 C26 . 1.479(7)
C25 Sm3 2 2.873(5)
C26 C27 . 1.375(7)
C26 C31 . 1.382(7)
C27 C28 . 1.378(8)
C27 H27 . 0.9300
C28 C29 . 1.375(9)
C28 H28 . 0.9300
C29 C30 . 1.378(8)
C29 C32 . 1.532(8)
C30 C31 . 1.383(7)
C30 H30 . 0.9300
C31 H31 . 0.9300
C32 H32A . 0.9600
C32 H32B . 0.9600
C32 H32C . 0.9600
C33 O9 . 1.248(6)
C33 O10 . 1.297(6)
C33 C34 . 1.471(7)
C33 Sm1 . 2.839(5)
C34 C35 . 1.368(8)
C34 C39 . 1.376(8)
C35 C36 . 1.374(10)
C35 H35 . 0.9300
C36 C37 . 1.378(11)
C36 H36 . 0.9300
C37 C38 . 1.371(10)
C37 C40 . 1.527(10)
C38 C39 . 1.371(9)
C38 H38 . 0.9300
C39 H39 . 0.9300
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
C41 O11 . 1.238(6)
C41 O12 . 1.286(6)
C41 C42 . 1.476(8)
C41 Sm2 . 2.848(6)
C42 C47 . 1.374(8)
C42 C43 . 1.389(8)
C43 C44 . 1.370(9)
C43 H43 . 0.9300
C44 C45 . 1.374(10)
C44 H44 . 0.9300
C45 C46 . 1.382(9)
C45 C48 . 1.511(9)
C46 C47 . 1.381(8)
C46 H46 . 0.9300
C47 H47 . 0.9300
C48 H48A . 0.9600
C48 H48B . 0.9600
C48 H48C . 0.9600
C49 O16 . 1.247(7)
C49 O15 . 1.278(7)
C49 C50 . 1.484(7)
C50 C55 . 1.381(7)
C50 C51 . 1.387(8)
C51 C52 . 1.395(9)
C51 H51 . 0.9300
C52 C53 . 1.367(10)
C52 H52 . 0.9300
C53 C54 . 1.374(10)
C53 C56 . 1.527(9)
C54 C55 . 1.377(8)
C54 H54 . 0.9300
C55 H55 . 0.9300
C56 H56A . 0.9600
C56 H56B . 0.9600
C56 H56C . 0.9600
C57 O14 . 1.240(6)
C57 O13 . 1.274(6)
C57 C58 . 1.479(7)
C57 Sm2 . 2.866(5)
C58 C59 . 1.383(8)
C58 C63 . 1.397(7)
C59 C60 . 1.376(8)
C59 H59 . 0.9300
C60 C61 . 1.379(8)
C60 H60 . 0.9300
C61 C62 . 1.377(9)
C61 C64 . 1.516(8)
C62 C63 . 1.377(8)
C62 H62 . 0.9300
C63 H63 . 0.9300
C64 H64A . 0.9600
C64 H64B . 0.9600
C64 H64C . 0.9600
C65 O20 . 1.248(6)
C65 O19 . 1.277(6)
C65 C66 . 1.472(7)
C65 Sm1 . 2.887(5)
C66 C71 . 1.382(7)
C66 C67 . 1.386(7)
C67 C68 . 1.367(8)
C67 H67 . 0.9300
C68 C69 . 1.382(8)
C68 H68 . 0.9300
C69 C70 . 1.377(8)
C69 C72 . 1.513(8)
C70 C71 . 1.375(7)
C70 H70 . 0.9300
C71 H71 . 0.9300
C72 H72A . 0.9600
C72 H72B . 0.9600
C72 H72C . 0.9600
Sm2 O5 . 2.284(4)
Sm2 O4 . 2.355(3)
Sm2 O10 . 2.371(3)
Sm2 O19 . 2.375(3)
Sm2 O14 . 2.385(4)
Sm2 O11 . 2.432(4)
Sm2 O12 . 2.500(3)
Sm2 O13 . 2.594(3)
Sm2 Sm3 . 3.7381(3)
Sm2 Sm1 . 3.9498(3)
Sm3 O15 . 2.316(4)
Sm3 O13 . 2.413(3)
Sm3 O8 2_545 2.419(4)
Sm3 O12 . 2.424(4)
Sm3 O2 . 2.429(4)
Sm3 O3 . 2.476(4)
Sm3 O4 . 2.548(3)
Sm3 O7 2_545 2.558(3)
Sm3 O1 . 2.561(3)
Sm3 C25 2_545 2.873(5)
Sm1 O16 2 2.310(4)
Sm1 O6 . 2.324(4)
Sm1 O7 . 2.391(3)
Sm1 O20 . 2.395(4)
Sm1 O1 2 2.398(3)
Sm1 O9 . 2.419(4)
Sm1 O19 . 2.581(3)
Sm1 O10 . 2.599(3)
Sm1 Sm3 2 3.9075(3)
O1 Sm1 2_545 2.398(3)
O7 Sm3 2 2.558(3)
O8 Sm3 2 2.419(4)
O16 Sm1 2_545 2.310(4)
