#------------------------------------------------------------------------------
#$Date: 2018-09-07 15:38:19 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103915.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_7103915
loop_
_publ_author_name
'Collin, Jacqueline'
'Daran, Jean-Claude'
'Schulz, Emmanuelle'
'Trifonov, Alexander'
_publ_section_title
;
 Lanthanide complexes derived from (R)-1,1'-binaphthyl-2,2'-bis(neopentylamine)
 -- {Li(THF)4}{Ln[(R)-C20H12N2(C10H22)]2} (Ln = Sm, Yb) -- novel catalysts
 for enantioselective intramolecular hydroamination
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3048
_journal_page_last               3049
_journal_paper_doi               10.1039/b310954b
_journal_year                    2003
_chemical_absolute_configuration rmad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H68 N4 Sm, C16 H32 Li O4 '
_chemical_formula_sum            'C76 H100 Li N4 O4 Sm'
_chemical_formula_weight         1290.89
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1019(7)
_cell_length_b                   25.0568(14)
_cell_length_c                   25.2362(14)
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.92
_cell_volume                     7020.2(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         14301
_refine_ls_number_restraints     982
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+4.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                12760
_reflns_number_total             14301
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b310954b.txt
_cod_data_source_block           2
_cod_database_code               7103915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Sm Sm 0.911440(18) 0.491244(7) 0.981691(8) 0.02406(6) Uani 1 1 d U . .
N1 N 0.9953(3) 0.40468(13) 0.97213(14) 0.0277(8) Uani 1 1 d U . .
N2 N 0.8279(3) 0.51492(15) 1.06500(12) 0.0271(7) Uani 1 1 d U . .
N3 N 1.0795(3) 0.54465(12) 0.97238(12) 0.0272(7) Uani 1 1 d U . .
N4 N 0.7478(3) 0.50825(15) 0.92591(12) 0.0257(7) Uani 1 1 d U . .
C11 C 1.0673(4) 0.37995(17) 0.93080(17) 0.0306(10) Uani 1 1 d U . .
H11A H 1.1059 0.3476 0.9455 0.037 Uiso 1 1 calc R . .
H11B H 1.1322 0.4050 0.9205 0.037 Uiso 1 1 calc R . .
C12 C 0.9971(4) 0.36445(18) 0.88140(18) 0.0347(10) Uani 1 1 d U . .
C13 C 0.8923(5) 0.3284(2) 0.8949(2) 0.0501(13) Uani 1 1 d U . .
H13A H 0.8358 0.3475 0.9179 0.075 Uiso 1 1 calc R . .
H13B H 0.9220 0.2965 0.9132 0.075 Uiso 1 1 calc R . .
H13C H 0.8510 0.3177 0.8622 0.075 Uiso 1 1 calc R . .
C14 C 1.0828(6) 0.3343(2) 0.8448(2) 0.0563(14) Uani 1 1 d U . .
H14A H 1.0404 0.3244 0.8122 0.084 Uiso 1 1 calc R . .
H14B H 1.1115 0.3020 0.8627 0.084 Uiso 1 1 calc R . .
H14C H 1.1516 0.3572 0.8360 0.084 Uiso 1 1 calc R . .
C15 C 0.9524(5) 0.4145(2) 0.85273(19) 0.0406(12) Uani 1 1 d U . .
H15A H 0.8925 0.4328 0.8748 0.061 Uiso 1 1 calc R . .
H15B H 0.9156 0.4044 0.8189 0.061 Uiso 1 1 calc R . .
H15C H 1.0205 0.4386 0.8462 0.061 Uiso 1 1 calc R . .
C21 C 0.7706(4) 0.56754(18) 1.07152(18) 0.0331(10) Uani 1 1 d U . .
H21A H 0.6850 0.5643 1.0611 0.040 Uiso 1 1 calc R . .
H21B H 0.8092 0.5927 1.0465 0.040 Uiso 1 1 calc R . .
C22 C 0.7759(5) 0.59194(19) 1.12698(19) 0.0384(11) Uani 1 1 d U . .
C23 C 0.7037(5) 0.5586(2) 1.1668(2) 0.0545(14) Uani 1 1 d U . .
H23A H 0.6196 0.5564 1.1552 0.082 Uiso 1 1 calc R . .
H23B H 0.7074 0.5755 1.2018 0.082 Uiso 1 1 calc R . .
H23C H 0.7380 0.5226 1.1689 0.082 Uiso 1 1 calc R . .
C24 C 0.9036(6) 0.5954(3) 1.1467(2) 0.0631(16) Uani 1 1 d U . .
H24A H 0.9390 0.5596 1.1479 0.095 Uiso 1 1 calc R . .
H24B H 0.9042 0.6109 1.1824 0.095 Uiso 1 1 calc R . .
H24C H 0.9508 0.6181 1.1228 0.095 Uiso 1 1 calc R . .
C25 C 0.7177(6) 0.6470(2) 1.1234(3) 0.0645(17) Uani 1 1 d U . .
H25A H 0.7556 0.6674 1.0947 0.097 Uiso 1 1 calc R . .
H25B H 0.7286 0.6659 1.1570 0.097 Uiso 1 1 calc R . .
H25C H 0.6315 0.6430 1.1160 0.097 Uiso 1 1 calc R . .
C31 C 1.1891(4) 0.53421(18) 1.00214(17) 0.0340(10) Uani 1 1 d U . .
H31A H 1.2430 0.5121 0.9799 0.041 Uiso 1 1 calc R . .
H31B H 1.1678 0.5129 1.0338 0.041 Uiso 1 1 calc R . .
C32 C 1.2591(4) 0.58341(18) 1.0203(2) 0.0387(10) Uani 1 1 d U . .
C33 C 1.1797(5) 0.6197(2) 1.0527(2) 0.0489(14) Uani 1 1 d U . .
H33A H 1.2265 0.6507 1.0644 0.073 Uiso 1 1 calc R . .
H33B H 1.1496 0.6003 1.0837 0.073 Uiso 1 1 calc R . .
H33C H 1.1116 0.6317 1.0311 0.073 Uiso 1 1 calc R . .
C34 C 1.3045(5) 0.6154(2) 0.9721(2) 0.0512(14) Uani 1 1 d U . .
H34A H 1.2355 0.6278 0.9512 0.077 Uiso 1 1 calc R . .
H34B H 1.3557 0.5926 0.9500 0.077 Uiso 1 1 calc R . .
H34C H 1.3511 0.6463 0.9843 0.077 Uiso 1 1 calc R . .
C35 C 1.3667(4) 0.5655(3) 1.0529(2) 0.0537(15) Uani 1 1 d U . .
H35A H 1.4204 0.5439 1.0308 0.080 Uiso 1 1 calc R . .
H35B H 1.3388 0.5443 1.0831 0.080 Uiso 1 1 calc R . .
H35C H 1.4104 0.5969 1.0659 0.080 Uiso 1 1 calc R . .
C41 C 0.6346(3) 0.48031(17) 0.93479(15) 0.0274(9) Uani 1 1 d U . .
H41A H 0.5848 0.5020 0.9592 0.033 Uiso 1 1 calc R . .
H41B H 0.6524 0.4461 0.9528 0.033 Uiso 1 1 calc R . .
C42 C 0.5592(4) 0.46822(19) 0.88487(18) 0.0342(10) Uani 1 1 d U . .
C43 C 0.4515(4) 0.4341(2) 0.9032(2) 0.0448(13) Uani 1 1 d U . .
H43A H 0.4113 0.4517 0.9330 0.067 Uiso 1 1 calc R . .
H43B H 0.4804 0.3989 0.9144 0.067 Uiso 1 1 calc R . .
H43C H 0.3945 0.4299 0.8739 0.067 Uiso 1 1 calc R . .
C44 C 0.5136(4) 0.5191(2) 0.85928(18) 0.0389(11) Uani 1 1 d U . .
H44A H 0.4687 0.5103 0.8270 0.058 Uiso 1 1 calc R . .
H44B H 0.5821 0.5421 0.8502 0.058 Uiso 1 1 calc R . .
H44C H 0.4605 0.5380 0.8841 0.058 Uiso 1 1 calc R . .
C45 C 0.6331(4) 0.4365(2) 0.8444(2) 0.0473(13) Uani 1 1 d U . .
H45A H 0.5828 0.4283 0.8135 0.071 Uiso 1 1 calc R . .
H45B H 0.6612 0.4032 0.8606 0.071 Uiso 1 1 calc R . .
H45C H 0.7026 0.4578 0.8331 0.071 Uiso 1 1 calc R . .
C101 C 0.3720(6) 0.8087(3) 0.3120(3) 0.0760(19) Uani 1 1 d U . .
H10A H 0.3460 0.7879 0.3434 0.091 Uiso 1 1 calc R . .
H10B H 0.3353 0.8446 0.3138 0.091 Uiso 1 1 calc R . .
C102 C 0.5044(7) 0.8126(3) 0.3101(4) 0.102(3) Uani 1 1 d U . .
H10C H 0.5315 0.8480 0.3228 0.122 Uiso 1 1 calc R . .
H10D H 0.5417 0.7847 0.3326 0.122 Uiso 1 1 calc R . .
C103 C 0.5373(9) 0.8049(4) 0.2544(5) 0.128(3) Uani 1 1 d U . .
H10E H 0.5929 0.7742 0.2508 0.154 Uiso 1 1 calc R . .
H10F H 0.5781 0.8372 0.2406 0.154 Uiso 1 1 calc R . .
C104 C 0.4226(8) 0.7946(3) 0.2236(3) 0.093(2) Uani 1 1 d U . .
H10G H 0.3976 0.8267 0.2036 0.111 Uiso 1 1 calc R . .
H10H H 0.4331 0.7646 0.1985 0.111 Uiso 1 1 calc R . .
C111 C 1.0382(4) 0.40353(15) 1.02265(19) 0.0260(8) Uani 1 1 d U . .
C112 C 0.9611(4) 0.41620(17) 1.06516(17) 0.0240(9) Uani 1 1 d U . .
C113 C 1.0072(4) 0.41928(18) 1.11771(18) 0.0277(9) Uani 1 1 d U . .
C114 C 0.9370(4) 0.43227(19) 1.16227(17) 0.0346(11) Uani 1 1 d U . .
H114 H 0.8539 0.4398 1.1573 0.042 Uiso 1 1 calc R . .
C115 C 0.9828(5) 0.4346(2) 1.2121(2) 0.0410(12) Uani 1 1 d U . .
H115 H 0.9318 0.4441 1.2408 0.049 Uiso 1 1 calc R . .
C116 C 1.1040(5) 0.4231(2) 1.22167(19) 0.0448(12) Uani 1 1 d U . .
H116 H 1.1359 0.4248 1.2566 0.054 Uiso 1 1 calc R . .
C117 C 1.1757(4) 0.40945(19) 1.1800(2) 0.0405(11) Uani 1 1 d U . .
H117 H 1.2578 0.4009 1.1863 0.049 Uiso 1 1 calc R . .
C118 C 1.1309(4) 0.40764(18) 1.12761(18) 0.0312(10) Uani 1 1 d U . .
C119 C 1.2047(4) 0.39289(18) 1.0851(2) 0.0328(10) Uani 1 1 d U . .
H119 H 1.2866 0.3841 1.0919 0.039 Uiso 1 1 calc R . .
C120 C 1.1631(4) 0.39069(18) 1.03458(19) 0.0332(11) Uani 1 1 d U . .
H120 H 1.2161 0.3807 1.0067 0.040 Uiso 1 1 calc R . .
C201 C 0.3342(6) 0.6509(2) 0.2020(2) 0.0637(16) Uani 1 1 d U . .
H20A H 0.4080 0.6677 0.2164 0.076 Uiso 1 1 calc R . .
H20B H 0.3260 0.6613 0.1643 0.076 Uiso 1 1 calc R . .
C202 C 0.3414(7) 0.5916(3) 0.2070(3) 0.0741(18) Uani 1 1 d U . .
H20C H 0.3762 0.5752 0.1748 0.089 Uiso 1 1 calc R . .
H20D H 0.3896 0.5809 0.2382 0.089 Uiso 1 1 calc R . .
C203 C 0.2125(8) 0.5770(3) 0.2135(4) 0.094(2) Uani 1 1 d U . .
H20E H 0.2046 0.5428 0.2328 0.112 Uiso 1 1 calc R . .
H20F H 0.1725 0.5736 0.1786 0.112 Uiso 1 1 calc R . .
C204 C 0.1586(6) 0.6215(3) 0.2447(3) 0.079(2) Uani 1 1 d U . .
H20G H 0.0732 0.6270 0.2347 0.095 Uiso 1 1 calc R . .
H20H H 0.1628 0.6138 0.2831 0.095 Uiso 1 1 calc R . .
C211 C 0.7632(4) 0.46967(18) 1.06633(16) 0.0268(9) Uani 1 1 d U . .
C212 C 0.8261(4) 0.41930(18) 1.05806(17) 0.0262(9) Uani 1 1 d U . .
C213 C 0.7589(4) 0.37152(18) 1.04893(17) 0.0310(9) Uani 1 1 d U . .
C214 C 0.8153(5) 0.32132(19) 1.03748(18) 0.0394(11) Uani 1 1 d U . .
H214 H 0.9007 0.3190 1.0370 0.047 Uiso 1 1 calc R . .
C215 C 0.7488(5) 0.2771(2) 1.0274(2) 0.0508(13) Uani 1 1 d U . .
H215 H 0.7883 0.2443 1.0199 0.061 Uiso 1 1 calc R . .
C216 C 0.6223(5) 0.2791(2) 1.0279(2) 0.0548(15) Uani 1 1 d U . .
H216 H 0.5771 0.2479 1.0201 0.066 Uiso 1 1 calc R . .
C217 C 0.5646(5) 0.3250(2) 1.0394(2) 0.0479(13) Uani 1 1 d U . .
H217 H 0.4790 0.3256 1.0401 0.057 Uiso 1 1 calc R . .
C218 C 0.6295(4) 0.3726(2) 1.05043(18) 0.0366(11) Uani 1 1 d U . .
C219 C 0.5730(4) 0.4208(2) 1.06365(17) 0.0391(11) Uani 1 1 d U . .
H219 H 0.4879 0.4210 1.0675 0.047 Uiso 1 1 calc R . .
C220 C 0.6342(4) 0.4672(2) 1.07122(17) 0.0338(10) Uani 1 1 d U . .
H220 H 0.5908 0.4987 1.0799 0.041 Uiso 1 1 calc R . .
C311 C 1.0783(4) 0.54438(15) 0.91767(15) 0.0250(8) Uani 1 1 d U . .
C312 C 0.9690(4) 0.55755(16) 0.89234(16) 0.0220(8) Uani 1 1 d U . .
C313 C 0.9607(4) 0.55333(16) 0.83581(17) 0.0251(9) Uani 1 1 d U . .
C314 C 0.8533(4) 0.56427(19) 0.80846(17) 0.0321(10) Uani 1 1 d U . .
H314 H 0.7834 0.5739 0.8279 0.038 Uiso 1 1 calc R . .
C315 C 0.8471(5) 0.5612(2) 0.75365(18) 0.0418(12) Uani 1 1 d U . .
H315 H 0.7734 0.5688 0.7360 0.050 Uiso 1 1 calc R . .
C316 C 0.9492(5) 0.5471(2) 0.72430(18) 0.0412(12) Uani 1 1 d U . .
H316 H 0.9451 0.5455 0.6867 0.049 Uiso 1 1 calc R . .
C317 C 1.0539(5) 0.53570(18) 0.74949(18) 0.0386(11) Uani 1 1 d U . .
H317 H 1.1226 0.5258 0.7294 0.046 Uiso 1 1 calc R . .
C318 C 1.0621(4) 0.53838(16) 0.80520(17) 0.0294(9) Uani 1 1 d U . .
C319 C 1.1705(4) 0.52688(18) 0.83244(19) 0.0340(10) Uani 1 1 d U . .
H319 H 1.2400 0.5174 0.8126 0.041 Uiso 1 1 calc R . .
C320 C 1.1781(4) 0.52898(18) 0.88624(18) 0.0308(10) Uani 1 1 d U . .
H320 H 1.2518 0.5199 0.9030 0.037 Uiso 1 1 calc R . .
C401 C 0.0531(10) 0.7414(3) 0.1486(4) 0.127(4) Uani 1 1 d U A .
H40A H 0.0220 0.7073 0.1629 0.152 Uiso 1 1 calc R . .
H40B H 0.1093 0.7333 0.1193 0.152 Uiso 1 1 calc R . .
C402 C -0.0477(9) 0.7745(3) 0.1290(4) 0.111(3) Uani 1 1 d U . .
H40C H -0.0437 0.7782 0.0900 0.134 Uiso 1 1 calc R . .
H40D H -0.1260 0.7582 0.1386 0.134 Uiso 1 1 calc R . .
C403 C -0.0334(8) 0.8268(3) 0.1549(3) 0.089(2) Uani 1 1 d U . .
H40E H -0.0954 0.8320 0.1826 0.106 Uiso 1 1 calc R . .
H40F H -0.0397 0.8561 0.1287 0.106 Uiso 1 1 calc R . .
C404 C 0.0890(8) 0.8251(2) 0.1786(2) 0.0709(17) Uani 1 1 d U A .
H40G H 0.1492 0.8401 0.1538 0.085 Uiso 1 1 calc R . .
H40H H 0.0913 0.8460 0.2119 0.085 Uiso 1 1 calc R . .
C411 C 0.7561(4) 0.56223(17) 0.93143(15) 0.0231(8) Uani 1 1 d U . .
C412 C 0.8697(4) 0.58726(16) 0.92090(16) 0.0221(8) Uani 1 1 d U . .
C413 C 0.8873(4) 0.64236(16) 0.93052(17) 0.0287(9) Uani 1 1 d U . .
C414 C 0.9971(4) 0.66880(18) 0.9184(2) 0.0361(11) Uani 1 1 d U . .
H414 H 1.0616 0.6491 0.9032 0.043 Uiso 1 1 calc R . .
C415 C 1.0118(5) 0.7222(2) 0.9282(2) 0.0501(14) Uani 1 1 d U . .
H415 H 1.0864 0.7386 0.9195 0.060 Uiso 1 1 calc R . .
C416 C 0.9206(6) 0.75280(19) 0.9504(2) 0.0614(15) Uani 1 1 d U . .
H416 H 0.9324 0.7898 0.9568 0.074 Uiso 1 1 calc R . .
C417 C 0.8128(5) 0.7288(2) 0.9629(2) 0.0515(14) Uani 1 1 d U . .
H417 H 0.7504 0.7495 0.9785 0.062 Uiso 1 1 calc R . .
C418 C 0.7931(4) 0.67400(17) 0.95302(19) 0.0349(10) Uani 1 1 d U . .
C419 C 0.6804(4) 0.64903(19) 0.96169(18) 0.0364(11) Uani 1 1 d U . .
H419 H 0.6159 0.6696 0.9755 0.044 Uiso 1 1 calc R . .
C420 C 0.6615(4) 0.59665(18) 0.95090(17) 0.0289(9) Uani 1 1 d U . .
H420 H 0.5835 0.5821 0.9563 0.035 Uiso 1 1 calc R . .
O1 O 0.3368(4) 0.78166(17) 0.26352(18) 0.0674(11) Uani 1 1 d U . .
O2 O 0.2295(4) 0.66807(15) 0.23178(16) 0.0577(10) Uani 1 1 d U . .
O3 O 0.0774(4) 0.74338(16) 0.30702(16) 0.0694(11) Uani 1 1 d DU . .
C301 C 0.0675(11) 0.7093(5) 0.3548(4) 0.080(3) Uani 0.67 1 d PDU A 1
H30A H 0.0725 0.6713 0.3444 0.095 Uiso 0.67 1 calc PR A 1
H30B H 0.1351 0.7171 0.3791 0.095 Uiso 0.67 1 calc PR A 1
C302 C -0.0387(11) 0.7185(5) 0.3798(5) 0.087(4) Uani 0.67 1 d PDU A 1
H30C H -0.0254 0.7217 0.4184 0.105 Uiso 0.67 1 calc PR A 1
H30D H -0.0950 0.6886 0.3734 0.105 Uiso 0.67 1 calc PR A 1
C303 C -0.0895(17) 0.7683(5) 0.3589(7) 0.106(5) Uani 0.67 1 d PDU A 1
H30E H -0.0973 0.7955 0.3872 0.128 Uiso 0.67 1 calc PR A 1
H30F H -0.1695 0.7621 0.3427 0.128 Uiso 0.67 1 calc PR A 1
C304 C 0.0016(14) 0.7853(5) 0.3178(6) 0.119(5) Uani 0.67 1 d PDU A 1
H30G H -0.0404 0.7964 0.2850 0.142 Uiso 0.67 1 calc PR A 1
H30H H 0.0486 0.8160 0.3312 0.142 Uiso 0.67 1 calc PR A 1
C30A C 0.080(2) 0.7597(13) 0.3561(7) 0.102(6) Uani 0.33 1 d PDU A 2
H30I H 0.1084 0.7971 0.3578 0.122 Uiso 0.33 1 calc PR A 2
H30J H 0.1362 0.7373 0.3771 0.122 Uiso 0.33 1 calc PR A 2
C30B C -0.046(2) 0.7555(16) 0.3786(8) 0.096(7) Uani 0.33 1 d PDU A 2
H30K H -0.0533 0.7250 0.4033 0.116 Uiso 0.33 1 calc PR A 2
H30L H -0.0695 0.7887 0.3974 0.116 Uiso 0.33 1 calc PR A 2
C30C C -0.1216(18) 0.7473(13) 0.3312(9) 0.097(6) Uani 0.33 1 d PDU A 2
H30M H -0.1619 0.7121 0.3332 0.116 Uiso 0.33 1 calc PR A 2
H30N H -0.1845 0.7752 0.3293 0.116 Uiso 0.33 1 calc PR A 2
C30D C -0.0517(16) 0.7495(15) 0.2881(8) 0.110(6) Uani 0.33 1 d PDU A 2
H30O H -0.0624 0.7841 0.2697 0.132 Uiso 0.33 1 calc PR A 2
H30P H -0.0728 0.7204 0.2632 0.132 Uiso 0.33 1 calc PR A 2
O4 O 0.1137(5) 0.77004(15) 0.18888(16) 0.0678(12) Uani 1 1 d U . .
Li Li 0.1929(10) 0.7417(4) 0.2505(4) 0.0584(19) Uani 1 1 d U A .
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sm N4 117.47(11) . . ?
N3 Sm N1 101.68(12) . . ?
N4 Sm N1 114.23(13) . . ?
N3 Sm N2 105.15(12) . . ?
N4 Sm N2 100.60(11) . . ?
N1 Sm N2 118.17(12) . . ?
N3 Sm C211 132.60(13) . . ?
N4 Sm C211 92.19(11) . . ?
N1 Sm C211 97.72(12) . . ?
N2 Sm C211 29.22(13) . . ?
N3 Sm C411 94.81(12) . . ?
N4 Sm C411 29.25(12) . . ?
N1 Sm C411 141.35(12) . . ?
N2 Sm C411 90.10(11) . . ?
C211 Sm C411 96.24(12) . . ?
N3 Sm C311 29.45(11) . . ?
N4 Sm C311 94.61(12) . . ?
N1 Sm C311 96.68(12) . . ?
N2 Sm C311 130.69(12) . . ?
C211 Sm C311 159.90(12) . . ?
C411 Sm C311 80.96(12) . . ?
N3 Sm C212 135.71(12) . . ?
N4 Sm C212 105.58(12) . . ?
N1 Sm C212 67.34(13) . . ?
N2 Sm C212 54.54(13) . . ?
C211 Sm C212 30.41(13) . . ?
C411 Sm C212 121.00(12) . . ?
C311 Sm C212 158.01(12) . . ?
N3 Sm C111 94.95(11) . . ?
N4 Sm C111 138.95(12) . . ?
N1 Sm C111 28.95(13) . . ?
N2 Sm C111 93.75(13) . . ?
C211 Sm C111 81.96(12) . . ?
C411 Sm C111 168.19(12) . . ?
C311 Sm C111 104.68(12) . . ?
C212 Sm C111 54.03(12) . . ?
N3 Sm C312 53.47(11) . . ?
N4 Sm C312 66.11(11) . . ?
N1 Sm C312 111.19(12) . . ?
N2 Sm C312 129.62(12) . . ?
C211 Sm C312 148.92(12) . . ?
C411 Sm C312 53.88(11) . . ?
C311 Sm C312 28.78(12) . . ?
C212 Sm C312 170.58(12) . . ?
C111 Sm C312 129.07(12) . . ?
N3 Sm C112 107.37(11) . . ?
N4 Sm C112 135.15(12) . . ?
N1 Sm C112 53.26(12) . . ?
N2 Sm C112 65.78(12) . . ?
C211 Sm C112 54.38(12) . . ?
C411 Sm C112 150.48(12) . . ?
C311 Sm C112 127.40(12) . . ?
C212 Sm C112 30.82(12) . . ?
C111 Sm C112 28.66(12) . . ?
C312 Sm C112 155.50(12) . . ?
N3 Sm C412 65.98(11) . . ?
N4 Sm C412 53.43(12) . . ?
N1 Sm C412 140.33(11) . . ?
N2 Sm C412 101.50(12) . . ?
C211 Sm C412 118.67(12) . . ?
C411 Sm C412 29.18(12) . . ?
C311 Sm C412 53.36(12) . . ?
C212 Sm C412 147.76(12) . . ?
C111 Sm C412 158.04(11) . . ?
C312 Sm C412 30.44(11) . . ?
C112 Sm C412 164.42(12) . . ?
C111 N1 C11 118.1(3) . . ?
C111 N1 Sm 93.5(2) . . ?
C11 N1 Sm 132.8(3) . . ?
C211 N2 C21 121.5(3) . . ?
C211 N2 Sm 91.2(2) . . ?
C21 N2 Sm 119.4(3) . . ?
C311 N3 C31 121.6(4) . . ?
C311 N3 Sm 95.3(2) . . ?
C31 N3 Sm 121.3(2) . . ?
C411 N4 C41 121.4(3) . . ?
C411 N4 Sm 93.8(2) . . ?
C41 N4 Sm 119.4(2) . . ?
N1 C11 C12 114.5(4) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 C14 108.7(4) . . ?
C11 C12 C14 107.6(4) . . ?
C13 C12 C15 110.3(4) . . ?
C11 C12 C15 110.1(4) . . ?
C14 C12 C15 108.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C21 C22 116.3(4) . . ?
N2 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C24 C22 C25 111.5(5) . . ?
C24 C22 C21 111.3(4) . . ?
C25 C22 C21 106.9(4) . . ?
C24 C22 C23 107.9(5) . . ?
C25 C22 C23 108.1(5) . . ?
C21 C22 C23 111.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C31 C32 115.8(4) . . ?
N3 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N3 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C35 110.1(5) . . ?
C33 C32 C31 110.7(4) . . ?
C35 C32 C31 109.0(4) . . ?
C33 C32 C34 107.8(4) . . ?
C35 C32 C34 108.9(4) . . ?
C31 C32 C34 110.5(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C41 C42 115.9(3) . . ?
N4 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
N4 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C44 C42 C45 109.3(4) . . ?
C44 C42 C43 109.7(4) . . ?
C45 C42 C43 109.1(4) . . ?
C44 C42 C41 111.3(4) . . ?
C45 C42 C41 110.8(4) . . ?
C43 C42 C41 106.5(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C101 C102 105.8(7) . . ?
O1 C101 H10A 110.6 . . ?
C102 C101 H10A 110.6 . . ?
O1 C101 H10B 110.6 . . ?
C102 C101 H10B 110.6 . . ?
H10A C101 H10B 108.7 . . ?
C103 C102 C101 105.6(8) . . ?
C103 C102 H10C 110.6 . . ?
C101 C102 H10C 110.6 . . ?
C103 C102 H10D 110.6 . . ?
C101 C102 H10D 110.6 . . ?
H10C C102 H10D 108.7 . . ?
C102 C103 C104 107.8(8) . . ?
C102 C103 H10E 110.1 . . ?
C104 C103 H10E 110.1 . . ?
C102 C103 H10F 110.1 . . ?
C104 C103 H10F 110.1 . . ?
H10E C103 H10F 108.5 . . ?
O1 C104 C103 103.7(7) . . ?
O1 C104 H10G 111.0 . . ?
C103 C104 H10G 111.0 . . ?
O1 C104 H10H 111.0 . . ?
C103 C104 H10H 111.0 . . ?
H10G C104 H10H 109.0 . . ?
N1 C111 C112 119.8(4) . . ?
N1 C111 C120 122.1(4) . . ?
C112 C111 C120 118.1(4) . . ?
N1 C111 Sm 57.5(2) . . ?
C112 C111 Sm 78.4(2) . . ?
C120 C111 Sm 136.6(3) . . ?
C111 C112 C113 120.2(4) . . ?
C111 C112 C212 121.6(4) . . ?
C113 C112 C212 117.6(4) . . ?
C111 C112 Sm 72.9(2) . . ?
C113 C112 Sm 135.7(3) . . ?
C212 C112 Sm 71.9(2) . . ?
C114 C113 C112 124.0(4) . . ?
C114 C113 C118 116.1(4) . . ?
C112 C113 C118 119.9(4) . . ?
C115 C114 C113 122.9(4) . . ?
C115 C114 H114 118.5 . . ?
C113 C114 H114 118.5 . . ?
C114 C115 C116 120.8(5) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C117 C116 C115 118.7(4) . . ?
C117 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C116 C117 C118 121.7(5) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 H117 119.2 . . ?
C119 C118 C117 121.2(4) . . ?
C119 C118 C113 119.0(4) . . ?
C117 C118 C113 119.8(4) . . ?
C120 C119 C118 122.1(4) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
C119 C120 C111 120.6(4) . . ?
C119 C120 H120 119.7 . . ?
C111 C120 H120 119.7 . . ?
O2 C201 C202 107.1(5) . . ?
O2 C201 H20A 110.3 . . ?
C202 C201 H20A 110.3 . . ?
O2 C201 H20B 110.3 . . ?
C202 C201 H20B 110.3 . . ?
H20A C201 H20B 108.5 . . ?
C203 C202 C201 101.7(6) . . ?
C203 C202 H20C 111.4 . . ?
C201 C202 H20C 111.4 . . ?
C203 C202 H20D 111.4 . . ?
C201 C202 H20D 111.4 . . ?
H20C C202 H20D 109.3 . . ?
C202 C203 C204 105.2(6) . . ?
C202 C203 H20E 110.7 . . ?
C204 C203 H20E 110.7 . . ?
C202 C203 H20F 110.7 . . ?
C204 C203 H20F 110.7 . . ?
H20E C203 H20F 108.8 . . ?
O2 C204 C203 105.4(6) . . ?
O2 C204 H20G 110.7 . . ?
C203 C204 H20G 110.7 . . ?
O2 C204 H20H 110.7 . . ?
C203 C204 H20H 110.7 . . ?
H20G C204 H20H 108.8 . . ?
N2 C211 C220 124.8(4) . . ?
N2 C211 C212 118.1(4) . . ?
C220 C211 C212 116.9(4) . . ?
N2 C211 Sm 59.6(2) . . ?
C220 C211 Sm 132.1(3) . . ?
C212 C211 Sm 76.8(2) . . ?
C213 C212 C211 119.8(4) . . ?
C213 C212 C112 119.6(4) . . ?
C211 C212 C112 120.2(4) . . ?
C213 C212 Sm 127.2(3) . . ?
C211 C212 Sm 72.8(2) . . ?
C112 C212 Sm 77.3(2) . . ?
C212 C213 C214 122.6(4) . . ?
C212 C213 C218 120.2(4) . . ?
C214 C213 C218 117.2(4) . . ?
C215 C214 C213 121.2(5) . . ?
C215 C214 H214 119.4 . . ?
C213 C214 H214 119.4 . . ?
C214 C215 C216 120.8(5) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C217 C216 C215 120.6(5) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C216 C217 C218 121.1(5) . . ?
C216 C217 H217 119.5 . . ?
C218 C217 H217 119.5 . . ?
C219 C218 C217 122.8(5) . . ?
C219 C218 C213 118.0(4) . . ?
C217 C218 C213 119.2(5) . . ?
C220 C219 C218 123.2(4) . . ?
C220 C219 H219 118.4 . . ?
C218 C219 H219 118.4 . . ?
C219 C220 C211 121.4(4) . . ?
C219 C220 H220 119.3 . . ?
C211 C220 H220 119.3 . . ?
N3 C311 C312 117.4(4) . . ?
N3 C311 C320 123.7(4) . . ?
C312 C311 C320 118.8(4) . . ?
N3 C311 Sm 55.3(2) . . ?
C312 C311 Sm 78.7(2) . . ?
C320 C311 Sm 135.4(3) . . ?
C311 C312 C313 119.3(4) . . ?
C311 C312 C412 121.7(4) . . ?
C313 C312 C412 117.6(4) . . ?
C311 C312 Sm 72.6(2) . . ?
C313 C312 Sm 136.4(3) . . ?
C412 C312 Sm 75.4(2) . . ?
C314 C313 C318 117.3(4) . . ?
C314 C313 C312 122.0(4) . . ?
C318 C313 C312 120.7(4) . . ?
C315 C314 C313 121.4(4) . . ?
C315 C314 H314 119.3 . . ?
C313 C314 H314 119.3 . . ?
C314 C315 C316 120.1(5) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C317 C316 C315 120.0(4) . . ?
C317 C316 H316 120.0 . . ?
C315 C316 H316 120.0 . . ?
C316 C317 C318 120.9(4) . . ?
C316 C317 H317 119.6 . . ?
C318 C317 H317 119.6 . . ?
C317 C318 C319 122.0(4) . . ?
C317 C318 C313 120.3(4) . . ?
C319 C318 C313 117.7(4) . . ?
C320 C319 C318 121.9(4) . . ?
C320 C319 H319 119.0 . . ?
C318 C319 H319 119.0 . . ?
C319 C320 C311 121.4(4) . . ?
C319 C320 H320 119.3 . . ?
C311 C320 H320 119.3 . . ?
O4 C401 C402 108.5(7) . . ?
O4 C401 H40A 110.0 . . ?
C402 C401 H40A 110.0 . . ?
O4 C401 H40B 110.0 . . ?
C402 C401 H40B 110.0 . . ?
H40A C401 H40B 108.4 . . ?
C403 C402 C401 105.5(7) . . ?
C403 C402 H40C 110.6 . . ?
C401 C402 H40C 110.6 . . ?
C403 C402 H40D 110.6 . . ?
C401 C402 H40D 110.6 . . ?
H40C C402 H40D 108.8 . . ?
C402 C403 C404 104.6(7) . . ?
C402 C403 H40E 110.8 . . ?
C404 C403 H40E 110.8 . . ?
C402 C403 H40F 110.8 . . ?
C404 C403 H40F 110.8 . . ?
H40E C403 H40F 108.9 . . ?
O4 C404 C403 106.0(6) . . ?
O4 C404 H40G 110.5 . . ?
C403 C404 H40G 110.5 . . ?
O4 C404 H40H 110.5 . . ?
C403 C404 H40H 110.5 . . ?
H40G C404 H40H 108.7 . . ?
N4 C411 C412 118.4(3) . . ?
N4 C411 C420 125.3(4) . . ?
C412 C411 C420 116.2(4) . . ?
N4 C411 Sm 56.94(19) . . ?
C412 C411 Sm 79.6(2) . . ?
C420 C411 Sm 132.6(3) . . ?
C413 C412 C411 121.1(4) . . ?
C413 C412 C312 117.4(4) . . ?
C411 C412 C312 121.0(3) . . ?
C413 C412 Sm 134.3(3) . . ?
C411 C412 Sm 71.2(2) . . ?
C312 C412 Sm 74.1(2) . . ?
C412 C413 C414 122.5(4) . . ?
C412 C413 C418 120.5(4) . . ?
C414 C413 C418 117.0(4) . . ?
C415 C414 C413 121.3(5) . . ?
C415 C414 H414 119.4 . . ?
C413 C414 H414 119.4 . . ?
C414 C415 C416 121.7(5) . . ?
C414 C415 H415 119.2 . . ?
C416 C415 H415 119.2 . . ?
C417 C416 C415 119.0(4) . . ?
C417 C416 H416 120.5 . . ?
C415 C416 H416 120.5 . . ?
C416 C417 C418 121.3(5) . . ?
C416 C417 H417 119.4 . . ?
C418 C417 H417 119.4 . . ?
C417 C418 C419 122.6(4) . . ?
C417 C418 C413 119.7(5) . . ?
C419 C418 C413 117.6(4) . . ?
C420 C419 C418 122.2(4) . . ?
C420 C419 H419 118.9 . . ?
C418 C419 H419 118.9 . . ?
C419 C420 C411 122.2(4) . . ?
C419 C420 H420 118.9 . . ?
C411 C420 H420 118.9 . . ?
C104 O1 C101 108.1(5) . . ?
C104 O1 Li 123.7(5) . . ?
C101 O1 Li 127.8(5) . . ?
C204 O2 C201 108.4(5) . . ?
C204 O2 Li 126.6(5) . . ?
C201 O2 Li 125.0(5) . . ?
C30A O3 C304 65.6(14) . . ?
C30A O3 C301 53.8(14) . . ?
C304 O3 C301 103.5(7) . . ?
C30A O3 C30D 106.8(13) . . ?
C304 O3 C30D 53.6(13) . . ?
C301 O3 C30D 104.1(12) . . ?
C30A O3 Li 134.2(11) . . ?
C304 O3 Li 125.1(6) . . ?
C301 O3 Li 129.9(6) . . ?
C30D O3 Li 113.5(9) . . ?
C302 C301 O3 110.2(9) . . ?
C302 C301 H30A 109.6 . . ?
O3 C301 H30A 109.6 . . ?
C302 C301 H30B 109.6 . . ?
O3 C301 H30B 109.6 . . ?
H30A C301 H30B 108.1 . . ?
C301 C302 C303 108.2(10) . . ?
C301 C302 H30C 110.1 . . ?
C303 C302 H30C 110.1 . . ?
C301 C302 H30D 110.1 . . ?
C303 C302 H30D 110.1 . . ?
H30C C302 H30D 108.4 . . ?
C302 C303 C304 103.2(10) . . ?
C302 C303 H30E 111.1 . . ?
C304 C303 H30E 111.1 . . ?
C302 C303 H30F 111.1 . . ?
C304 C303 H30F 111.1 . . ?
H30E C303 H30F 109.1 . . ?
O3 C304 C303 109.4(8) . . ?
O3 C304 H30G 109.8 . . ?
C303 C304 H30G 109.8 . . ?
O3 C304 H30H 109.8 . . ?
C303 C304 H30H 109.8 . . ?
H30G C304 H30H 108.2 . . ?
O3 C30A C30B 108.1(15) . . ?
O3 C30A H30I 110.1 . . ?
C30B C30A H30I 110.1 . . ?
O3 C30A H30J 110.1 . . ?
C30B C30A H30J 110.1 . . ?
H30I C30A H30J 108.4 . . ?
C30C C30B C30A 103.4(15) . . ?
C30C C30B H30K 111.1 . . ?
C30A C30B H30K 111.1 . . ?
C30C C30B H30L 111.1 . . ?
C30A C30B H30L 111.1 . . ?
H30K C30B H30L 109.1 . . ?
C30D C30C C30B 109.0(17) . . ?
C30D C30C H30M 109.9 . . ?
C30B C30C H30M 109.9 . . ?
C30D C30C H30N 109.9 . . ?
C30B C30C H30N 109.9 . . ?
H30M C30C H30N 108.3 . . ?
C30C C30D O3 106.7(14) . . ?
C30C C30D H30O 110.4 . . ?
O3 C30D H30O 110.4 . . ?
C30C C30D H30P 110.4 . . ?
O3 C30D H30P 110.4 . . ?
H30O C30D H30P 108.6 . . ?
C401 O4 C404 105.6(5) . . ?
C401 O4 Li 127.7(5) . . ?
C404 O4 Li 126.2(5) . . ?
O1 Li O3 114.7(5) . . ?
O1 Li O4 109.1(5) . . ?
O3 Li O4 106.7(6) . . ?
O1 Li O2 111.3(6) . . ?
O3 Li O2 109.9(5) . . ?
O4 Li O2 104.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm N3 2.308(3) . ?
Sm N4 2.338(3) . ?
Sm N1 2.373(3) . ?
Sm N2 2.373(3) . ?
Sm C211 2.750(4) . ?
Sm C411 2.783(4) . ?
Sm C311 2.796(4) . ?
Sm C212 2.804(4) . ?
Sm C111 2.807(4) . ?
Sm C312 2.873(4) . ?
Sm C112 2.877(4) . ?
Sm C412 2.891(4) . ?
N1 C111 1.361(6) . ?
N1 C11 1.453(5) . ?
N2 C211 1.343(6) . ?
N2 C21 1.473(6) . ?
N3 C311 1.381(5) . ?
N3 C31 1.454(5) . ?
N4 C411 1.363(5) . ?
N4 C41 1.456(5) . ?
C11 C12 1.521(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(7) . ?
C12 C14 1.526(7) . ?
C12 C15 1.531(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.529(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.505(8) . ?
C22 C25 1.526(7) . ?
C22 C23 1.534(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.527(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(7) . ?
C32 C35 1.519(7) . ?
C32 C34 1.542(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C42 1.543(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.517(6) . ?
C42 C45 1.532(7) . ?
C42 C43 1.541(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C101 O1 1.451(8) . ?
C101 C102 1.474(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.467(13) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.514(12) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O1 1.424(8) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C111 C112 1.408(6) . ?
C111 C120 1.456(6) . ?
C112 C113 1.423(6) . ?
C112 C212 1.511(6) . ?
C113 C114 1.406(6) . ?
C113 C118 1.426(6) . ?
C114 C115 1.358(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.397(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.363(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.412(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.399(7) . ?
C119 C120 1.358(7) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C201 O2 1.449(7) . ?
C201 C202 1.494(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.486(10) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.490(10) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 O2 1.445(7) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C211 C220 1.439(6) . ?
C211 C212 1.458(6) . ?
C212 C213 1.429(6) . ?
C213 C214 1.434(7) . ?
C213 C218 1.438(6) . ?
C214 C215 1.356(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.406(8) . ?
C215 H215 0.9500 . ?
C216 C217 1.348(8) . ?
C216 H216 0.9500 . ?
C217 C218 1.419(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.401(7) . ?
C219 C220 1.361(7) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C311 C312 1.411(6) . ?
C311 C320 1.416(6) . ?
C312 C313 1.433(6) . ?
C312 C412 1.513(5) . ?
C313 C314 1.405(6) . ?
C313 C318 1.416(6) . ?
C314 C315 1.387(6) . ?
C314 H314 0.9500 . ?
C315 C316 1.400(7) . ?
C315 H315 0.9500 . ?
C316 C317 1.355(7) . ?
C316 H316 0.9500 . ?
C317 C318 1.410(6) . ?
C317 H317 0.9500 . ?
C318 C319 1.415(6) . ?
C319 C320 1.361(6) . ?
C319 H319 0.9500 . ?
C320 H320 0.9500 . ?
C401 O4 1.414(8) . ?
C401 C402 1.477(12) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.474(11) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.485(11) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 O4 1.430(7) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C411 C412 1.433(6) . ?
C411 C420 1.445(6) . ?
C412 C413 1.416(6) . ?
C413 C414 1.420(6) . ?
C413 C418 1.430(6) . ?
C414 C415 1.369(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.390(8) . ?
C415 H415 0.9500 . ?
C416 C417 1.376(8) . ?
C416 H416 0.9500 . ?
C417 C418 1.412(7) . ?
C417 H417 0.9500 . ?
C418 C419 1.416(7) . ?
C419 C420 1.357(6) . ?
C419 H419 0.9500 . ?
C420 H420 0.9500 . ?
O1 Li 1.914(11) . ?
O2 Li 1.947(10) . ?
O3 C30A 1.306(15) . ?
O3 C304 1.373(11) . ?
O3 C301 1.481(9) . ?
O3 C30D 1.518(17) . ?
O3 Li 1.919(11) . ?
C301 C302 1.357(14) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.466(14) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.509(15) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C30A C30B 1.52(2) . ?
C30A H30I 0.9900 . ?
C30A H30J 0.9900 . ?
C30B C30C 1.47(2) . ?
C30B H30K 0.9900 . ?
C30B H30L 0.9900 . ?
C30C C30D 1.34(2) . ?
C30C H30M 0.9900 . ?
C30C H30N 0.9900 . ?
C30D H30O 0.9900 . ?
C30D H30P 0.9900 . ?
O4 Li 1.922(11) . ?
