#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:51:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178537 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/43/4064330.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_4064330
loop_
_publ_author_name
'Pan, Cheng-Ling'
'Chen, Wan'
'Song, Jiangfeng'
_publ_section_title
;
 Lanthanide(II)−Alkali Sandwich Complexes with Cation−Arene
 π Interactions: Synthesis, Structure, and Solvent-Mediated Redox
 Transformations
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2252
_journal_paper_doi               10.1021/om200044j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C96 H136 K N4 O6 Si2 Sm'
_chemical_formula_sum            'C96 H136 K N4 O6 Si2 Sm'
_chemical_formula_weight         1687.72
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            8
_cell_length_a                   27.8688(4)
_cell_length_b                   27.8688(4)
_cell_length_c                   23.5200(7)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      1.03
_cell_volume                     18267.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100166
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_correction_T_min  0.7968
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7176
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         17761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²+29.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                10648
_reflns_number_total             17761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200044j_si_007.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4064330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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 0.2500 0.2500 0.044224(13) 0.02388(10) Uani 1 2 d S
Sm1' Sm 0.2500 0.7500 0.002311(13) 0.02502(11) Uani 1 2 d S
Si1 Si 0.31643(5) 0.17295(5) -0.00196(5) 0.0262(3) Uani 1 1 d .
Si1' Si 0.32789(5) 0.81452(5) -0.04525(5) 0.0260(3) Uani 1 1 d .
N1 N 0.25505(14) 0.17554(14) 0.00166(16) 0.0289(9) Uani 1 1 d .
N2 N 0.17013(13) 0.27622(13) 0.03613(15) 0.0248(8) Uani 1 1 d .
K1 K 0.48475(5) 0.00808(5) -0.27115(6) 0.0522(3) Uani 1 1 d .
N1' N 0.32189(13) 0.75303(14) -0.04448(15) 0.0272(9) Uani 1 1 d .
N2' N 0.28066(14) 0.82914(14) -0.00263(15) 0.0269(9) Uani 1 1 d .
C1 C 0.22210(17) 0.13699(17) -0.0022(2) 0.0298(11) Uani 1 1 d .
C2 C 0.20884(17) 0.11674(18) -0.0553(2) 0.0354(12) Uani 1 1 d .
C3 C 0.17809(19) 0.07706(19) -0.0567(3) 0.0430(13) Uani 1 1 d .
H3A H 0.1700 0.0634 -0.0925 0.052 Uiso 1 1 calc R
C4 C 0.1595(2) 0.05739(19) -0.0086(3) 0.0471(15) Uani 1 1 d .
H4A H 0.1389 0.0302 -0.0107 0.056 Uiso 1 1 calc R
C5 C 0.17089(19) 0.07748(19) 0.0434(3) 0.0432(14) Uani 1 1 d .
H5A H 0.1577 0.0639 0.0770 0.052 Uiso 1 1 calc R
C6 C 0.20136(18) 0.11736(18) 0.0480(2) 0.0354(12) Uani 1 1 d .
C7 C 0.22685(19) 0.1371(2) -0.1107(2) 0.0445(14) Uani 1 1 d .
H7A H 0.2473 0.1655 -0.1014 0.053 Uiso 1 1 calc R
C8 C 0.1857(2) 0.1547(2) -0.1482(3) 0.0555(16) Uani 1 1 d .
H8A H 0.1661 0.1777 -0.1268 0.083 Uiso 1 1 calc R
H8B H 0.1658 0.1274 -0.1596 0.083 Uiso 1 1 calc R
H8C H 0.1988 0.1704 -0.1821 0.083 Uiso 1 1 calc R
C9 C 0.2580(2) 0.1016(2) -0.1439(3) 0.067(2) Uani 1 1 d .
H9A H 0.2845 0.0907 -0.1198 0.101 Uiso 1 1 calc R
H9B H 0.2708 0.1173 -0.1779 0.101 Uiso 1 1 calc R
H9C H 0.2385 0.0739 -0.1552 0.101 Uiso 1 1 calc R
C10 C 0.2104(2) 0.13689(19) 0.1066(2) 0.0436(14) Uani 1 1 d .
H10A H 0.2303 0.1666 0.1022 0.052 Uiso 1 1 calc R
C11 C 0.2389(2) 0.1021(2) 0.1440(3) 0.0555(16) Uani 1 1 d .
H11A H 0.2689 0.0934 0.1247 0.083 Uiso 1 1 calc R
H11B H 0.2198 0.0731 0.1507 0.083 Uiso 1 1 calc R
H11C H 0.2463 0.1175 0.1804 0.083 Uiso 1 1 calc R
C12 C 0.1636(2) 0.1516(2) 0.1362(3) 0.0570(17) Uani 1 1 d .
H12A H 0.1459 0.1741 0.1119 0.086 Uiso 1 1 calc R
H12B H 0.1710 0.1670 0.1726 0.086 Uiso 1 1 calc R
H12C H 0.1439 0.1230 0.1429 0.086 Uiso 1 1 calc R
C13 C 0.12674(16) 0.26468(16) 0.06291(19) 0.0270(10) Uani 1 1 d .
C14 C 0.08993(17) 0.23816(17) 0.0359(2) 0.0306(11) Uani 1 1 d .
C15 C 0.04843(18) 0.2271(2) 0.0659(2) 0.0413(13) Uani 1 1 d .
H15A H 0.0237 0.2097 0.0472 0.050 Uiso 1 1 calc R
C16 C 0.0418(2) 0.2404(2) 0.1214(2) 0.0507(15) Uani 1 1 d .
H16A H 0.0131 0.2323 0.1410 0.061 Uiso 1 1 calc R
C17 C 0.07768(19) 0.2657(2) 0.1480(2) 0.0452(14) Uani 1 1 d .
H17A H 0.0737 0.2745 0.1868 0.054 Uiso 1 1 calc R
C18 C 0.11928(18) 0.27875(19) 0.1203(2) 0.0348(12) Uani 1 1 d .
C19 C 0.09453(18) 0.22098(18) -0.0247(2) 0.0352(12) Uani 1 1 d .
H19A H 0.1279 0.2281 -0.0379 0.042 Uiso 1 1 calc R
C20 C 0.0593(2) 0.2478(2) -0.0641(2) 0.0474(14) Uani 1 1 d .
H20A H 0.0646 0.2825 -0.0608 0.071 Uiso 1 1 calc R
H20B H 0.0262 0.2402 -0.0531 0.071 Uiso 1 1 calc R
H20C H 0.0647 0.2378 -0.1036 0.071 Uiso 1 1 calc R
C21 C 0.0863(2) 0.1670(2) -0.0297(3) 0.0509(15) Uani 1 1 d .
H21A H 0.1089 0.1500 -0.0049 0.076 Uiso 1 1 calc R
H21B H 0.0914 0.1569 -0.0692 0.076 Uiso 1 1 calc R
H21C H 0.0534 0.1593 -0.0183 0.076 Uiso 1 1 calc R
C22 C 0.15775(18) 0.3069(2) 0.1514(2) 0.0405(13) Uani 1 1 d .
H22A H 0.1769 0.3245 0.1221 0.049 Uiso 1 1 calc R
C23 C 0.1385(2) 0.3443(2) 0.1932(3) 0.0610(18) Uani 1 1 d .
H23A H 0.1162 0.3658 0.1734 0.092 Uiso 1 1 calc R
H23B H 0.1652 0.3629 0.2087 0.092 Uiso 1 1 calc R
H23C H 0.1216 0.3280 0.2243 0.092 Uiso 1 1 calc R
C24 C 0.1918(2) 0.2736(2) 0.1825(3) 0.0581(17) Uani 1 1 d .
H24A H 0.2040 0.2493 0.1561 0.087 Uiso 1 1 calc R
H24B H 0.1748 0.2579 0.2138 0.087 Uiso 1 1 calc R
H24C H 0.2188 0.2922 0.1978 0.087 Uiso 1 1 calc R
C25 C 0.34466(18) 0.11656(18) 0.0270(2) 0.0327(11) Uani 1 1 d .
C26 C 0.3211(2) 0.0723(2) 0.0294(3) 0.0509(15) Uani 1 1 d .
H26A H 0.2890 0.0702 0.0163 0.061 Uiso 1 1 calc R
C27 C 0.3432(3) 0.0315(2) 0.0504(3) 0.069(2) Uani 1 1 d .
H27A H 0.3262 0.0020 0.0516 0.082 Uiso 1 1 calc R
C28 C 0.3900(3) 0.0337(2) 0.0695(3) 0.0639(19) Uani 1 1 d .
H28A H 0.4052 0.0059 0.0844 0.077 Uiso 1 1 calc R
C29 C 0.4145(2) 0.0767(2) 0.0668(3) 0.0610(18) Uani 1 1 d .
H29A H 0.4469 0.0784 0.0791 0.073 Uiso 1 1 calc R
C30 C 0.3917(2) 0.1173(2) 0.0462(2) 0.0449(14) Uani 1 1 d .
H30A H 0.4090 0.1468 0.0452 0.054 Uiso 1 1 calc R
C31 C 0.34056(17) 0.17628(17) -0.07708(19) 0.0305(11) Uani 1 1 d .
C32 C 0.32548(18) 0.21294(19) -0.1137(2) 0.0353(12) Uani 1 1 d .
H32A H 0.3037 0.2364 -0.0998 0.042 Uiso 1 1 calc R
C33 C 0.3414(2) 0.2163(2) -0.1697(2) 0.0490(15) Uani 1 1 d .
H33A H 0.3304 0.2415 -0.1934 0.059 Uiso 1 1 calc R
C34 C 0.3731(2) 0.1826(2) -0.1903(2) 0.0544(16) Uani 1 1 d .
H34A H 0.3841 0.1846 -0.2285 0.065 Uiso 1 1 calc R
C35 C 0.3889(2) 0.1464(2) -0.1556(2) 0.0507(15) Uani 1 1 d .
H35A H 0.4113 0.1235 -0.1696 0.061 Uiso 1 1 calc R
C36 C 0.37234(18) 0.1430(2) -0.1001(2) 0.0398(13) Uani 1 1 d .
H36A H 0.3830 0.1171 -0.0771 0.048 Uiso 1 1 calc R
C1' C 0.36015(17) 0.71963(17) -0.0469(2) 0.0306(11) Uani 1 1 d .
C2' C 0.37832(17) 0.70223(17) -0.0992(2) 0.0330(11) Uani 1 1 d .
C3' C 0.41791(18) 0.67162(19) -0.0991(2) 0.0414(13) Uani 1 1 d .
H3'A H 0.4303 0.6606 -0.1343 0.050 Uiso 1 1 calc R
C4' C 0.4395(2) 0.6569(2) -0.0495(3) 0.0487(15) Uani 1 1 d .
H4'A H 0.4668 0.6364 -0.0505 0.058 Uiso 1 1 calc R
C5' C 0.42111(19) 0.6723(2) 0.0014(2) 0.0448(14) Uani 1 1 d .
H5'A H 0.4355 0.6618 0.0358 0.054 Uiso 1 1 calc R
C6' C 0.38177(19) 0.70303(19) 0.0038(2) 0.0367(13) Uani 1 1 d .
C7' C 0.3562(2) 0.71628(19) -0.1551(2) 0.0390(13) Uani 1 1 d .
H7'A H 0.3268 0.7356 -0.1465 0.047 Uiso 1 1 calc R
C8' C 0.3902(2) 0.7482(2) -0.1905(3) 0.0566(16) Uani 1 1 d .
H8'A H 0.4000 0.7761 -0.1679 0.085 Uiso 1 1 calc R
H8'B H 0.3736 0.7592 -0.2249 0.085 Uiso 1 1 calc R
H8'C H 0.4187 0.7297 -0.2013 0.085 Uiso 1 1 calc R
C9' C 0.3405(2) 0.6726(2) -0.1901(2) 0.0479(14) Uani 1 1 d .
H9'A H 0.3185 0.6529 -0.1675 0.072 Uiso 1 1 calc R
H9'B H 0.3688 0.6536 -0.2004 0.072 Uiso 1 1 calc R
H9'C H 0.3242 0.6835 -0.2247 0.072 Uiso 1 1 calc R
C10' C 0.36384(19) 0.7169(2) 0.0624(2) 0.0431(14) Uani 1 1 d .
H10B H 0.3362 0.7394 0.0572 0.052 Uiso 1 1 calc R
C11' C 0.3457(2) 0.6734(2) 0.0945(3) 0.0615(18) Uani 1 1 d .
H11D H 0.3212 0.6570 0.0717 0.092 Uiso 1 1 calc R
H11E H 0.3316 0.6836 0.1307 0.092 Uiso 1 1 calc R
H11F H 0.3724 0.6514 0.1017 0.092 Uiso 1 1 calc R
C12' C 0.4024(2) 0.7435(2) 0.0973(2) 0.0519(15) Uani 1 1 d .
H12D H 0.3894 0.7519 0.1347 0.078 Uiso 1 1 calc R
H12E H 0.4119 0.7729 0.0773 0.078 Uiso 1 1 calc R
H12F H 0.4305 0.7227 0.1021 0.078 Uiso 1 1 calc R
C13' C 0.26869(16) 0.87239(17) 0.0256(2) 0.0299(11) Uani 1 1 d .
C14' C 0.28163(18) 0.87835(17) 0.0833(2) 0.0331(11) Uani 1 1 d .
C15' C 0.2662(2) 0.9183(2) 0.1131(2) 0.0475(14) Uani 1 1 d .
H15B H 0.2744 0.9213 0.1522 0.057 Uiso 1 1 calc R
C16' C 0.2394(2) 0.9539(2) 0.0876(3) 0.0543(16) Uani 1 1 d .
H16B H 0.2286 0.9808 0.1088 0.065 Uiso 1 1 calc R
C17' C 0.2285(2) 0.94967(19) 0.0312(2) 0.0452(14) Uani 1 1 d .
H17B H 0.2114 0.9748 0.0130 0.054 Uiso 1 1 calc R
C18' C 0.24187(18) 0.90922(18) -0.0006(2) 0.0313(12) Uani 1 1 d .
C19' C 0.31172(18) 0.84098(18) 0.1133(2) 0.0365(12) Uani 1 1 d .
H19B H 0.3297 0.8228 0.0835 0.044 Uiso 1 1 calc R
C20' C 0.2799(2) 0.8050(2) 0.1448(2) 0.0485(15) Uani 1 1 d .
H20D H 0.2562 0.7916 0.1183 0.073 Uiso 1 1 calc R
H20E H 0.2632 0.8214 0.1760 0.073 Uiso 1 1 calc R
H20F H 0.2998 0.7791 0.1602 0.073 Uiso 1 1 calc R
C21' C 0.3487(2) 0.8618(2) 0.1547(2) 0.0468(14) Uani 1 1 d .
H21D H 0.3689 0.8850 0.1347 0.070 Uiso 1 1 calc R
H21E H 0.3687 0.8358 0.1697 0.070 Uiso 1 1 calc R
H21F H 0.3320 0.8777 0.1861 0.070 Uiso 1 1 calc R
C22' C 0.22753(19) 0.90718(19) -0.0625(2) 0.0395(13) Uani 1 1 d .
H22B H 0.2344 0.8741 -0.0769 0.047 Uiso 1 1 calc R
C23' C 0.1738(2) 0.9171(2) -0.0703(3) 0.0526(16) Uani 1 1 d .
H23D H 0.1552 0.8937 -0.0483 0.079 Uiso 1 1 calc R
H23E H 0.1654 0.9143 -0.1106 0.079 Uiso 1 1 calc R
H23F H 0.1664 0.9495 -0.0569 0.079 Uiso 1 1 calc R
C24' C 0.2570(2) 0.9427(2) -0.0974(3) 0.0608(17) Uani 1 1 d .
H24D H 0.2913 0.9359 -0.0922 0.091 Uiso 1 1 calc R
H24E H 0.2501 0.9754 -0.0847 0.091 Uiso 1 1 calc R
H24F H 0.2487 0.9395 -0.1377 0.091 Uiso 1 1 calc R
C25' C 0.32354(17) 0.83806(17) -0.1207(2) 0.0307(11) Uani 1 1 d .
C26' C 0.35675(19) 0.87018(18) -0.1437(2) 0.0374(12) Uani 1 1 d .
H26B H 0.3817 0.8822 -0.1201 0.045 Uiso 1 1 calc R
C27' C 0.3544(2) 0.8851(2) -0.2002(2) 0.0488(15) Uani 1 1 d .
H27B H 0.3778 0.9066 -0.2148 0.059 Uiso 1 1 calc R
C28' C 0.3184(2) 0.8686(2) -0.2349(3) 0.0562(17) Uani 1 1 d .
H28B H 0.3165 0.8789 -0.2734 0.067 Uiso 1 1 calc R
C29' C 0.2849(2) 0.8370(2) -0.2135(2) 0.0496(15) Uani 1 1 d .
H29B H 0.2599 0.8253 -0.2372 0.060 Uiso 1 1 calc R
C30' C 0.28763(19) 0.8222(2) -0.1570(2) 0.0406(13) Uani 1 1 d .
H30B H 0.2642 0.8005 -0.1428 0.049 Uiso 1 1 calc R
C31' C 0.38869(17) 0.83647(17) -0.0206(2) 0.0297(11) Uani 1 1 d .
C32' C 0.39299(18) 0.87814(18) 0.0126(2) 0.0354(12) Uani 1 1 d .
H32B H 0.3648 0.8950 0.0235 0.043 Uiso 1 1 calc R
C33' C 0.43767(19) 0.8952(2) 0.0299(3) 0.0470(14) Uani 1 1 d .
H33B H 0.4398 0.9233 0.0525 0.056 Uiso 1 1 calc R
C34' C 0.4785(2) 0.8714(2) 0.0140(3) 0.0499(15) Uani 1 1 d .
H34B H 0.5090 0.8827 0.0263 0.060 Uiso 1 1 calc R
C35' C 0.47569(18) 0.8311(2) -0.0195(3) 0.0447(14) Uani 1 1 d .
H35B H 0.5041 0.8150 -0.0310 0.054 Uiso 1 1 calc R
C36' C 0.43109(18) 0.81405(19) -0.0365(2) 0.0395(13) Uani 1 1 d .
H36B H 0.4296 0.7862 -0.0598 0.047 Uiso 1 1 calc R
C37 C 0.4763(4) 0.0126(6) -0.1152(4) 0.176(7) Uani 1 1 d .
C38 C 0.4507(4) -0.0016(5) -0.0704(4) 0.129(4) Uani 1 1 d .
H38A H 0.4570 0.0201 -0.0379 0.155 Uiso 1 1 calc R
H38B H 0.4607 -0.0344 -0.0592 0.155 Uiso 1 1 calc R
C39 C 0.4002(3) -0.0013(3) -0.0836(3) 0.085(2) Uani 1 1 d .
H39A H 0.3834 0.0243 -0.0623 0.101 Uiso 1 1 calc R
H39B H 0.3853 -0.0326 -0.0742 0.101 Uiso 1 1 calc R
C40 C 0.3986(3) 0.0079(2) -0.1459(3) 0.0617(18) Uani 1 1 d .
H40A H 0.3832 -0.0193 -0.1659 0.074 Uiso 1 1 calc R
H40B H 0.3801 0.0374 -0.1541 0.074 Uiso 1 1 calc R
C41 C 0.4996(4) 0.1426(3) -0.2866(4) 0.126(4) Uani 1 1 d .
H41A H 0.4662 0.1495 -0.2987 0.152 Uiso 1 1 calc R
H41B H 0.5190 0.1350 -0.3207 0.152 Uiso 1 1 calc R
C42 C 0.5205(6) 0.1848(4) -0.2552(5) 0.177(7) Uani 1 1 d .
H42A H 0.5543 0.1899 -0.2666 0.212 Uiso 1 1 calc R
H42B H 0.5021 0.2143 -0.2636 0.212 Uiso 1 1 calc R
C43 C 0.5177(3) 0.1735(3) -0.1967(5) 0.107(3) Uani 1 1 d .
H43A H 0.4876 0.1861 -0.1800 0.129 Uiso 1 1 calc R
H43B H 0.5453 0.1871 -0.1757 0.129 Uiso 1 1 calc R
C44 C 0.5186(3) 0.1208(3) -0.1948(4) 0.108(3) Uani 1 1 d .
H44A H 0.5517 0.1091 -0.1889 0.129 Uiso 1 1 calc R
H44B H 0.4983 0.1089 -0.1632 0.129 Uiso 1 1 calc R
C45 C 0.6029(5) -0.0473(4) -0.2673(6) 0.150(5) Uani 1 1 d .
H45A H 0.5938 -0.0549 -0.3070 0.181 Uiso 1 1 calc R
H45B H 0.5945 -0.0752 -0.2430 0.181 Uiso 1 1 calc R
C46 C 0.6522(5) -0.0376(4) -0.2637(10) 0.222(11) Uani 1 1 d .
H46A H 0.6690 -0.0657 -0.2473 0.266 Uiso 1 1 calc R
H46B H 0.6652 -0.0319 -0.3023 0.266 Uiso 1 1 calc R
C47 C 0.6602(3) 0.0006(5) -0.2315(6) 0.133(4) Uani 1 1 d .
H47A H 0.6849 0.0217 -0.2487 0.159 Uiso 1 1 calc R
H47B H 0.6709 -0.0089 -0.1930 0.159 Uiso 1 1 calc R
C48 C 0.6121(3) 0.0257(3) -0.2291(4) 0.099(3) Uani 1 1 d .
H48A H 0.6045 0.0353 -0.1895 0.119 Uiso 1 1 calc R
H48B H 0.6124 0.0548 -0.2532 0.119 Uiso 1 1 calc R
C49 C 0.4886(7) 0.0486(3) -0.4104(5) 0.191(9) Uani 1 1 d .
H49A H 0.4761 0.0657 -0.3765 0.229 Uiso 1 1 calc R
H49B H 0.4935 0.0721 -0.4415 0.229 Uiso 1 1 calc R
C50 C 0.4537(3) 0.0072(4) -0.4293(4) 0.122(4) Uani 1 1 d .
H50A H 0.4254 0.0071 -0.4037 0.146 Uiso 1 1 calc R
H50B H 0.4421 0.0140 -0.4682 0.146 Uiso 1 1 calc R
C51 C 0.4752(3) -0.0387(3) -0.4284(4) 0.082(2) Uiso 1 1 d .
H51A H 0.4566 -0.0601 -0.4030 0.098 Uiso 1 1 calc R
H51B H 0.4743 -0.0526 -0.4672 0.098 Uiso 1 1 calc R
C52 C 0.5225(3) -0.0365(3) -0.4098(3) 0.080(2) Uani 1 1 d .
H52A H 0.5435 -0.0502 -0.4396 0.096 Uiso 1 1 calc R
H52B H 0.5259 -0.0568 -0.3755 0.096 Uiso 1 1 calc R
C53 C 0.3719(3) 0.0613(3) -0.2931(4) 0.089(3) Uani 1 1 d .
H53A H 0.3739 0.0791 -0.3294 0.106 Uiso 1 1 calc R
H53B H 0.3885 0.0800 -0.2633 0.106 Uiso 1 1 calc R
C54 C 0.3201(3) 0.0529(4) -0.2769(3) 0.107(4) Uani 1 1 d .
H54A H 0.2986 0.0747 -0.2982 0.128 Uiso 1 1 calc R
H54B H 0.3152 0.0579 -0.2357 0.128 Uiso 1 1 calc R
C55 C 0.3111(3) 0.0009(3) -0.2932(3) 0.083(2) Uani 1 1 d .
H55A H 0.3046 -0.0188 -0.2590 0.100 Uiso 1 1 calc R
H55B H 0.2835 -0.0017 -0.3195 0.100 Uiso 1 1 calc R
C56 C 0.3558(2) -0.0145(2) -0.3211(3) 0.0589(17) Uani 1 1 d .
H56A H 0.3627 -0.0485 -0.3125 0.071 Uiso 1 1 calc R
H56B H 0.3533 -0.0106 -0.3629 0.071 Uiso 1 1 calc R
C57 C 0.4723(4) -0.1278(4) -0.2956(5) 0.135(4) Uani 1 1 d .
H57A H 0.4923 -0.1250 -0.3302 0.162 Uiso 1 1 calc R
H57B H 0.4383 -0.1320 -0.3068 0.162 Uiso 1 1 calc R
C58 C 0.4899(5) -0.1702(3) -0.2564(4) 0.126(4) Uani 1 1 d .
H58A H 0.4693 -0.1988 -0.2614 0.151 Uiso 1 1 calc R
H58B H 0.5234 -0.1790 -0.2654 0.151 Uiso 1 1 calc R
C59 C 0.4862(4) -0.1523(4) -0.2006(6) 0.128(4) Uani 1 1 d .
H59A H 0.5126 -0.1653 -0.1769 0.154 Uiso 1 1 calc R
H59B H 0.4553 -0.1624 -0.1835 0.154 Uiso 1 1 calc R
C60 C 0.4889(4) -0.1016(4) -0.2023(4) 0.113(3) Uani 1 1 d .
H60A H 0.5214 -0.0906 -0.1915 0.136 Uiso 1 1 calc R
H60B H 0.4654 -0.0873 -0.1757 0.136 Uiso 1 1 calc R
O1 O 0.4460(2) 0.0131(2) -0.1638(2) 0.0970(19) Uani 1 1 d .
O2 O 0.50050(18) 0.10426(17) -0.2479(2) 0.0755(15) Uani 1 1 d .
O3 O 0.57884(17) -0.00649(17) -0.2487(2) 0.0730(14) Uani 1 1 d .
O4 O 0.5413(4) 0.0180(6) -0.3948(3) 0.246(7) Uani 1 1 d .
O5 O 0.39268(15) 0.01578(15) -0.29876(17) 0.0548(11) Uani 1 1 d .
O6 O 0.4781(2) -0.08803(19) -0.2600(3) 0.0890(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N1 Sm1 N1 128.59(19) 2 .
N1 Sm1 N2 107.59(13) 2 2
N1 Sm1 N2 68.14(13) . 2
N1 Sm1 N2 68.14(13) 2 .
N1 Sm1 N2 107.59(13) . .
N2 Sm1 N2 170.71(17) 2 .
N1 Sm1 Si1 121.19(10) 2 .
N1 Sm1 Si1 34.09(10) . .
N2 Sm1 Si1 34.29(9) 2 .
N2 Sm1 Si1 140.20(9) . .
N1 Sm1 Si1 34.09(10) 2 2
N1 Sm1 Si1 121.19(10) . 2
N2 Sm1 Si1 140.20(9) 2 2
N2 Sm1 Si1 34.29(9) . 2
Si1 Sm1 Si1 138.08(5) . 2
N1' Sm1' N1' 122.48(18) 2_565 .
N1' Sm1' N2' 109.07(13) 2_565 .
N1' Sm1' N2' 68.03(13) . .
N1' Sm1' N2' 68.03(13) 2_565 2_565
N1' Sm1' N2' 109.07(13) . 2_565
N2' Sm1' N2' 174.37(17) . 2_565
N1' Sm1' Si1' 118.12(9) 2_565 .
N1' Sm1' Si1' 34.28(10) . .
N2' Sm1' Si1' 34.04(9) . .
N2' Sm1' Si1' 142.41(9) 2_565 .
N1' Sm1' Si1' 34.28(10) 2_565 2_565
N1' Sm1' Si1' 118.12(9) . 2_565
N2' Sm1' Si1' 142.41(9) . 2_565
N2' Sm1' Si1' 34.04(9) 2_565 2_565
Si1' Sm1' Si1' 136.71(5) . 2_565
N1 Si1 N2 99.02(19) . 2
N1 Si1 C25 115.7(2) . .
N2 Si1 C25 114.1(2) 2 .
N1 Si1 C31 113.5(2) . .
N2 Si1 C31 111.6(2) 2 .
C25 Si1 C31 103.3(2) . .
N1 Si1 Sm1 49.00(13) . .
N2 Si1 Sm1 50.43(13) 2 .
C25 Si1 Sm1 135.67(15) . .
C31 Si1 Sm1 121.06(16) . .
N2' Si1' N1' 99.02(19) . .
N2' Si1' C31' 115.8(2) . .
N1' Si1' C31' 113.9(2) . .
N2' Si1' C25' 114.8(2) . .
N1' Si1' C25' 110.3(2) . .
C31' Si1' C25' 103.4(2) . .
N2' Si1' Sm1' 51.08(13) . .
N1' Si1' Sm1' 48.44(13) . .
C31' Si1' Sm1' 136.05(15) . .
C25' Si1' Sm1' 120.31(16) . .
C1 N1 Si1 127.7(3) . .
C1 N1 Sm1 132.1(3) . .
Si1 N1 Sm1 96.91(18) . .
C13 N2 Si1 127.7(3) . 2
C13 N2 Sm1 135.2(3) . .
Si1 N2 Sm1 95.29(16) 2 .
O5 K1 O6 92.13(15) . .
O5 K1 O3 175.13(15) . .
O6 K1 O3 84.20(16) . .
O5 K1 O1 80.85(14) . .
O6 K1 O1 86.2(2) . .
O3 K1 O1 102.05(16) . .
O5 K1 O2 97.08(14) . .
O6 K1 O2 162.24(17) . .
O3 K1 O2 87.31(15) . .
O1 K1 O2 80.31(18) . .
O5 K1 O4 103.8(2) . .
O6 K1 O4 101.6(3) . .
O3 K1 O4 73.9(2) . .
O1 K1 O4 170.6(3) . .
O2 K1 O4 91.0(3) . .
O5 K1 C49 76.8(4) . .
O6 K1 C49 114.7(2) . .
O3 K1 C49 101.8(4) . .
O1 K1 C49 149.7(2) . .
O2 K1 C49 82.3(2) . .
O4 K1 C49 29.6(3) . .
O5 K1 C60 102.59(19) . .
O6 K1 C60 23.1(2) . .
O3 K1 C60 75.15(19) . .
O1 K1 C60 68.2(2) . .
O2 K1 C60 139.2(2) . .
O4 K1 C60 117.9(4) . .
C49 K1 C60 136.8(2) . .
O5 K1 C53 20.85(14) . .
O6 K1 C53 111.79(18) . .
O3 K1 C53 163.57(17) . .
O1 K1 C53 76.23(18) . .
O2 K1 C53 76.28(16) . .
O4 K1 C53 105.1(3) . .
C49 K1 C53 75.6(3) . .
C60 K1 C53 118.1(2) . .
C1' N1' Si1' 125.5(3) . .
C1' N1' Sm1' 130.9(3) . .
Si1' N1' Sm1' 97.28(17) . .
C13' N2' Si1' 131.4(3) . .
C13' N2' Sm1' 133.2(3) . .
Si1' N2' Sm1' 94.88(17) . .
N1 C1 C2 121.7(4) . .
N1 C1 C6 120.2(4) . .
C2 C1 C6 118.1(5) . .
C3 C2 C1 119.6(5) . .
C3 C2 C7 118.8(5) . .
C1 C2 C7 121.6(4) . .
C4 C3 C2 122.2(5) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 119.0(5) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C4 C5 C6 121.9(5) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C1 119.2(5) . .
C5 C6 C10 117.3(5) . .
C1 C6 C10 123.5(4) . .
C2 C7 C8 111.7(5) . .
C2 C7 C9 112.7(5) . .
C8 C7 C9 109.8(5) . .
C2 C7 H7A 107.5 . .
C8 C7 H7A 107.5 . .
C9 C7 H7A 107.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 112.6(5) . .
C6 C10 C12 111.6(5) . .
C11 C10 C12 110.5(5) . .
C6 C10 H10A 107.3 . .
C11 C10 H10A 107.3 . .
C12 C10 H10A 107.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 122.9(4) . .
N2 C13 C18 119.3(4) . .
C14 C13 C18 117.7(4) . .
C15 C14 C13 119.4(5) . .
C15 C14 C19 118.7(4) . .
C13 C14 C19 121.9(4) . .
C16 C15 C14 122.5(5) . .
C16 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C15 C16 C17 118.3(5) . .
C15 C16 H16A 120.8 . .
C17 C16 H16A 120.8 . .
C16 C17 C18 122.1(5) . .
C16 C17 H17A 119.0 . .
C18 C17 H17A 119.0 . .
C17 C18 C13 120.0(5) . .
C17 C18 C22 120.2(5) . .
C13 C18 C22 119.8(4) . .
C14 C19 C21 111.9(5) . .
C14 C19 C20 111.1(4) . .
C21 C19 C20 109.6(4) . .
C14 C19 H19A 108.0 . .
C21 C19 H19A 108.0 . .
C20 C19 H19A 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C18 111.0(5) . .
C24 C22 C23 109.1(5) . .
C18 C22 C23 114.4(4) . .
C24 C22 H22A 107.3 . .
C18 C22 H22A 107.3 . .
C23 C22 H22A 107.3 . .
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 . .
C30 C25 C26 116.3(5) . .
C30 C25 Si1 120.0(4) . .
C26 C25 Si1 123.7(4) . .
C27 C26 C25 122.1(6) . .
C27 C26 H26A 119.0 . .
C25 C26 H26A 119.0 . .
C26 C27 C28 120.0(6) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 119.4(6) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C28 C29 C30 119.9(6) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 122.3(6) . .
C29 C30 H30A 118.9 . .
C25 C30 H30A 118.9 . .
C36 C31 C32 116.0(4) . .
C36 C31 Si1 123.8(4) . .
C32 C31 Si1 120.2(4) . .
C33 C32 C31 122.3(5) . .
C33 C32 H32A 118.8 . .
C31 C32 H32A 118.8 . .
C34 C33 C32 119.5(6) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C35 C34 C33 119.8(5) . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C34 C35 C36 120.2(5) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C35 C36 C31 122.2(5) . .
C35 C36 H36A 118.9 . .
C31 C36 H36A 118.9 . .
C6' C1' C2' 117.9(4) . .
C6' C1' N1' 120.1(4) . .
C2' C1' N1' 121.9(4) . .
C3' C2' C1' 119.3(5) . .
C3' C2' C7' 119.1(5) . .
C1' C2' C7' 121.5(4) . .
C4' C3' C2' 122.1(5) . .
C4' C3' H3'A 118.9 . .
C2' C3' H3'A 118.9 . .
C5' C4' C3' 118.9(5) . .
C5' C4' H4'A 120.6 . .
C3' C4' H4'A 120.6 . .
C4' C5' C6' 121.4(5) . .
C4' C5' H5'A 119.3 . .
C6' C5' H5'A 119.3 . .
C5' C6' C1' 120.3(5) . .
C5' C6' C10' 116.9(5) . .
C1' C6' C10' 122.9(5) . .
C2' C7' C9' 112.3(4) . .
C2' C7' C8' 111.7(5) . .
C9' C7' C8' 110.0(4) . .
C2' C7' H7'A 107.5 . .
C9' C7' H7'A 107.5 . .
C8' C7' H7'A 107.5 . .
C7' C8' H8'A 109.5 . .
C7' C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7' C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
C7' C9' H9'A 109.5 . .
C7' C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C7' C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C6' C10' C11' 111.0(5) . .
C6' C10' C12' 112.2(5) . .
C11' C10' C12' 110.7(5) . .
C6' C10' H10B 107.6 . .
C11' C10' H10B 107.6 . .
C12' C10' H10B 107.6 . .
C10' C11' H11D 109.5 . .
C10' C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C10' C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
C10' C12' H12D 109.5 . .
C10' C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C10' C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
C18' C13' N2' 122.6(4) . .
C18' C13' C14' 118.0(4) . .
N2' C13' C14' 119.3(4) . .
C15' C14' C13' 120.2(5) . .
C15' C14' C19' 119.2(5) . .
C13' C14' C19' 120.6(4) . .
C16' C15' C14' 121.6(5) . .
C16' C15' H15B 119.2 . .
C14' C15' H15B 119.2 . .
C17' C16' C15' 118.7(5) . .
C17' C16' H16B 120.6 . .
C15' C16' H16B 120.6 . .
C16' C17' C18' 122.0(5) . .
C16' C17' H17B 119.0 . .
C18' C17' H17B 119.0 . .
C17' C18' C13' 119.4(5) . .
C17' C18' C22' 118.3(5) . .
C13' C18' C22' 122.2(4) . .
C14' C19' C21' 114.2(4) . .
C14' C19' C20' 110.8(4) . .
C21' C19' C20' 109.3(4) . .
C14' C19' H19B 107.4 . .
C21' C19' H19B 107.4 . .
C20' C19' H19B 107.4 . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19' C21' H21D 109.5 . .
C19' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C18' C22' C24' 110.5(5) . .
C18' C22' C23' 111.5(5) . .
C24' C22' C23' 110.2(5) . .
C18' C22' H22B 108.2 . .
C24' C22' H22B 108.2 . .
C23' C22' H22B 108.2 . .
C22' C23' H23D 109.5 . .
C22' C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C22' C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C22' C24' H24D 109.5 . .
C22' C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C22' C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C30' C25' C26' 116.4(5) . .
C30' C25' Si1' 120.7(4) . .
C26' C25' Si1' 122.8(4) . .
C27' C26' C25' 121.9(5) . .
C27' C26' H26B 119.0 . .
C25' C26' H26B 119.0 . .
C28' C27' C26' 120.1(5) . .
C28' C27' H27B 120.0 . .
C26' C27' H27B 120.0 . .
C27' C28' C29' 119.4(5) . .
C27' C28' H28B 120.3 . .
C29' C28' H28B 120.3 . .
C28' C29' C30' 120.1(5) . .
C28' C29' H29B 120.0 . .
C30' C29' H29B 120.0 . .
C25' C30' C29' 122.0(5) . .
C25' C30' H30B 119.0 . .
C29' C30' H30B 119.0 . .
C36' C31' C32' 116.7(5) . .
C36' C31' Si1' 122.3(4) . .
C32' C31' Si1' 120.9(4) . .
C33' C32' C31' 121.4(5) . .
C33' C32' H32B 119.3 . .
C31' C32' H32B 119.3 . .
C34' C33' C32' 119.9(5) . .
C34' C33' H33B 120.1 . .
C32' C33' H33B 120.1 . .
C33' C34' C35' 120.3(5) . .
C33' C34' H34B 119.9 . .
C35' C34' H34B 119.9 . .
C34' C35' C36' 119.8(5) . .
C34' C35' H35B 120.1 . .
C36' C35' H35B 120.1 . .
C31' C36' C35' 122.0(5) . .
C31' C36' H36B 119.0 . .
C35' C36' H36B 119.0 . .
C38 C37 O1 108.7(9) . .
C37 C38 C39 110.6(8) . .
C37 C38 H38A 109.5 . .
C39 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C38 C39 C40 104.0(7) . .
C38 C39 H39A 111.0 . .
C40 C39 H39A 111.0 . .
C38 C39 H39B 111.0 . .
C40 C39 H39B 111.0 . .
H39A C39 H39B 109.0 . .
O1 C40 C39 106.6(6) . .
O1 C40 H40A 110.4 . .
C39 C40 H40A 110.4 . .
O1 C40 H40B 110.4 . .
C39 C40 H40B 110.4 . .
H40A C40 H40B 108.6 . .
O2 C41 C42 105.6(8) . .
O2 C41 H41A 110.6 . .
C42 C41 H41A 110.6 . .
O2 C41 H41B 110.6 . .
C42 C41 H41B 110.6 . .
H41A C41 H41B 108.8 . .
C43 C42 C41 106.4(8) . .
C43 C42 H42A 110.5 . .
C41 C42 H42A 110.5 . .
C43 C42 H42B 110.5 . .
C41 C42 H42B 110.5 . .
H42A C42 H42B 108.6 . .
C42 C43 C44 104.5(9) . .
C42 C43 H43A 110.8 . .
C44 C43 H43A 110.8 . .
C42 C43 H43B 110.8 . .
C44 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
O2 C44 C43 106.9(8) . .
O2 C44 H44A 110.3 . .
C43 C44 H44A 110.3 . .
O2 C44 H44B 110.3 . .
C43 C44 H44B 110.3 . .
H44A C44 H44B 108.6 . .
O3 C45 C46 107.1(9) . .
O3 C45 H45A 110.3 . .
C46 C45 H45A 110.3 . .
O3 C45 H45B 110.3 . .
C46 C45 H45B 110.3 . .
H45A C45 H45B 108.5 . .
C47 C46 C45 110.7(11) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 104.1(9) . .
C46 C47 H47A 110.9 . .
C48 C47 H47A 110.9 . .
C46 C47 H47B 110.9 . .
C48 C47 H47B 110.9 . .
H47A C47 H47B 109.0 . .
O3 C48 C47 106.6(7) . .
O3 C48 H48A 110.4 . .
C47 C48 H48A 110.4 . .
O3 C48 H48B 110.4 . .
C47 C48 H48B 110.4 . .
H48A C48 H48B 108.6 . .
C50 C49 O4 102.9(7) . .
C50 C49 K1 90.5(5) . .
O4 C49 K1 70.5(5) . .
C50 C49 H49A 111.2 . .
O4 C49 H49A 111.2 . .
K1 C49 H49A 52.1 . .
C50 C49 H49B 111.2 . .
O4 C49 H49B 111.2 . .
K1 C49 H49B 156.5 . .
H49A C49 H49B 109.1 . .
C51 C50 C49 113.5(9) . .
C51 C50 H50A 108.9 . .
C49 C50 H50A 108.9 . .
C51 C50 H50B 108.9 . .
C49 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
C52 C51 C50 111.5(8) . .
C52 C51 H51A 109.3 . .
C50 C51 H51A 109.3 . .
C52 C51 H51B 109.3 . .
C50 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
C51 C52 O4 114.2(8) . .
C51 C52 H52A 108.7 . .
O4 C52 H52A 108.7 . .
C51 C52 H52B 108.7 . .
O4 C52 H52B 108.7 . .
H52A C52 H52B 107.6 . .
O5 C53 C54 106.2(6) . .
O5 C53 K1 42.4(3) . .
C54 C53 K1 138.8(6) . .
O5 C53 H53A 110.5 . .
C54 C53 H53A 110.5 . .
K1 C53 H53A 106.7 . .
O5 C53 H53B 110.5 . .
C54 C53 H53B 110.5 . .
K1 C53 H53B 72.4 . .
H53A C53 H53B 108.7 . .
C53 C54 C55 104.0(6) . .
C53 C54 H54A 111.0 . .
C55 C54 H54A 111.0 . .
C53 C54 H54B 111.0 . .
C55 C54 H54B 111.0 . .
H54A C54 H54B 109.0 . .
C56 C55 C54 104.5(7) . .
C56 C55 H55A 110.9 . .
C54 C55 H55A 110.9 . .
C56 C55 H55B 110.9 . .
C54 C55 H55B 110.9 . .
H55A C55 H55B 108.9 . .
O5 C56 C55 105.8(6) . .
O5 C56 H56A 110.6 . .
C55 C56 H56A 110.6 . .
O5 C56 H56B 110.6 . .
C55 C56 H56B 110.6 . .
H56A C56 H56B 108.7 . .
O6 C57 C58 102.1(9) . .
O6 C57 H57A 111.4 . .
C58 C57 H57A 111.4 . .
O6 C57 H57B 111.4 . .
C58 C57 H57B 111.4 . .
H57A C57 H57B 109.2 . .
C59 C58 C57 104.9(8) . .
C59 C58 H58A 110.8 . .
C57 C58 H58A 110.8 . .
C59 C58 H58B 110.8 . .
C57 C58 H58B 110.8 . .
H58A C58 H58B 108.8 . .
C58 C59 C60 108.9(10) . .
C58 C59 H59A 109.9 . .
C60 C59 H59A 109.9 . .
C58 C59 H59B 109.9 . .
C60 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
C59 C60 O6 106.1(9) . .
C59 C60 K1 153.3(8) . .
O6 C60 K1 47.2(4) . .
C59 C60 H60A 110.5 . .
O6 C60 H60A 110.5 . .
K1 C60 H60A 82.9 . .
C59 C60 H60B 110.5 . .
O6 C60 H60B 110.5 . .
K1 C60 H60B 85.2 . .
H60A C60 H60B 108.7 . .
C40 O1 C37 108.7(6) . .
C40 O1 K1 130.0(4) . .
C37 O1 K1 120.3(5) . .
C41 O2 C44 109.2(6) . .
C41 O2 K1 127.2(5) . .
C44 O2 K1 122.8(5) . .
C48 O3 C45 108.4(7) . .
C48 O3 K1 128.6(5) . .
C45 O3 K1 121.8(6) . .
C52 O4 C49 97.9(7) . .
C52 O4 K1 87.7(4) . .
C49 O4 K1 79.9(5) . .
C53 O5 C56 105.7(5) . .
C53 O5 K1 116.7(4) . .
C56 O5 K1 137.5(4) . .
C57 O6 C60 112.3(8) . .
C57 O6 K1 137.5(6) . .
C60 O6 K1 109.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N1 2.308(4) 2
Sm1 N1 2.308(4) .
Sm1 N2 2.350(4) 2
Sm1 N2 2.350(4) .
Sm1 Si1 3.0362(13) .
Sm1 Si1 3.0362(13) 2
Sm1' N1' 2.288(4) 2_565
Sm1' N1' 2.288(4) .
Sm1' N2' 2.368(4) .
Sm1' N2' 2.368(4) 2_565
Sm1' Si1' 3.0325(13) .
Sm1' Si1' 3.0325(13) 2_565
Si1 N1 1.714(4) .
Si1 N2 1.718(4) 2
Si1 C25 1.884(5) .
Si1 C31 1.893(5) .
Si1' N2' 1.704(4) .
Si1' N1' 1.722(4) .
Si1' C31' 1.892(5) .
Si1' C25' 1.896(5) .
N1 C1 1.416(6) .
N2 C13 1.401(6) .
N2 Si1 1.718(4) 2
K1 O5 2.655(4) .
K1 O6 2.698(5) .
K1 O3 2.706(5) .
K1 O1 2.751(5) .
K1 O2 2.771(5) .
K1 O4 3.319(8) .
K1 C49 3.466(10) .
K1 C60 3.462(10) .
K1 C53 3.515(8) .
N1' C1' 1.417(6) .
N2' C13' 1.416(6) .
C1 C2 1.421(7) .
C1 C6 1.422(7) .
C2 C3 1.399(7) .
C2 C7 1.507(8) .
C3 C4 1.361(8) .
C3 H3A 0.9500 .
C4 C5 1.382(8) .
C4 H4A 0.9500 .
C5 C6 1.403(7) .
C5 H5A 0.9500 .
C6 C10 1.505(7) .
C7 C8 1.527(8) .
C7 C9 1.531(8) .
C7 H7A 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.531(8) .
C10 C12 1.535(8) .
C10 H10A 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.415(6) .
C13 C18 1.421(7) .
C14 C15 1.390(7) .
C14 C19 1.509(7) .
C15 C16 1.368(8) .
C15 H15A 0.9500 .
C16 C17 1.376(8) .
C16 H16A 0.9500 .
C17 C18 1.379(7) .
C17 H17A 0.9500 .
C18 C22 1.517(7) .
C19 C21 1.527(7) .
C19 C20 1.544(7) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.516(7) .
C22 C23 1.529(7) .
C22 H22A 1.0000 .
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 C30 1.388(7) .
C25 C26 1.398(7) .
C26 C27 1.383(8) .
C26 H26A 0.9500 .
C27 C28 1.381(9) .
C27 H27A 0.9500 .
C28 C29 1.380(9) .
C28 H28A 0.9500 .
C29 C30 1.386(8) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C36 1.393(7) .
C31 C32 1.401(7) .
C32 C33 1.392(7) .
C32 H32A 0.9500 .
C33 C34 1.378(8) .
C33 H33A 0.9500 .
C34 C35 1.373(8) .
C34 H34A 0.9500 .
C35 C36 1.387(7) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C1' C6' 1.413(7) .
C1' C2' 1.416(7) .
C2' C3' 1.395(7) .
C2' C7' 1.503(7) .
C3' C4' 1.374(8) .
C3' H3'A 0.9500 .
C4' C5' 1.372(8) .
C4' H4'A 0.9500 .
C5' C6' 1.392(7) .
C5' H5'A 0.9500 .
C6' C10' 1.518(7) .
C7' C9' 1.532(7) .
C7' C8' 1.546(7) .
C7' H7'A 1.0000 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 0.9800 .
C10' C11' 1.515(8) .
C10' C12' 1.542(7) .
C10' H10B 1.0000 .
C11' H11D 0.9800 .
C11' H11E 0.9800 .
C11' H11F 0.9800 .
C12' H12D 0.9800 .
C12' H12E 0.9800 .
C12' H12F 0.9800 .
C13' C18' 1.411(7) .
C13' C14' 1.414(7) .
C14' C15' 1.384(7) .
C14' C19' 1.513(7) .
C15' C16' 1.381(8) .
C15' H15B 0.9500 .
C16' C17' 1.364(8) .
C16' H16B 0.9500 .
C17' C18' 1.404(7) .
C17' H17B 0.9500 .
C18' C22' 1.509(7) .
C19' C21' 1.530(7) .
C19' C20' 1.529(7) .
C19' H19B 1.0000 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' C24' 1.526(8) .
C22' C23' 1.534(7) .
C22' H22B 1.0000 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25' C30' 1.387(7) .
C25' C26' 1.396(7) .
C26' C27' 1.395(7) .
C26' H26B 0.9500 .
C27' C28' 1.373(8) .
C27' H27B 0.9500 .
C28' C29' 1.378(8) .
C28' H28B 0.9500 .
C29' C30' 1.394(7) .
C29' H29B 0.9500 .
C30' H30B 0.9500 .
C31' C36' 1.388(7) .
C31' C32' 1.405(7) .
C32' C33' 1.394(7) .
C32' H32B 0.9500 .
C33' C34' 1.370(8) .
C33' H33B 0.9500 .
C34' C35' 1.374(8) .
C34' H34B 0.9500 .
C35' C36' 1.390(7) .
C35' H35B 0.9500 .
C36' H36B 0.9500 .
C37 C38 1.332(13) .
C37 O1 1.422(10) .
C38 C39 1.442(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.490(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O1 1.393(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O2 1.403(10) .
C41 C42 1.506(13) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.414(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.470(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O2 1.424(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 O3 1.391(11) .
C45 C46 1.405(15) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.327(17) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.513(12) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 O3 1.370(9) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.573(17) .
C49 O4 1.740(16) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.414(11) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.392(10) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O4 1.646(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 O5 1.401(8) .
C53 C54 1.510(12) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.520(11) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.473(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O5 1.429(7) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 O6 1.397(11) .
C57 C58 1.577(14) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.408(13) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.415(12) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 O6 1.442(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
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
_geom_torsion_site_symmetry_4
N1 Sm1 Si1 N1 -114.0(3) 2 .
N2 Sm1 Si1 N1 171.1(2) 2 .
N2 Sm1 Si1 N1 -21.3(2) . .
Si1 Sm1 Si1 N1 -74.77(17) 2 .
N1 Sm1 Si1 N2 74.9(2) 2 2
N1 Sm1 Si1 N2 -171.1(2) . 2
N2 Sm1 Si1 N2 167.5(2) . 2
Si1 Sm1 Si1 N2 114.08(16) 2 2
N1 Sm1 Si1 C25 159.9(3) 2 .
N1 Sm1 Si1 C25 -86.2(3) . .
N2 Sm1 Si1 C25 85.0(3) 2 .
N2 Sm1 Si1 C25 -107.5(3) . .
Si1 Sm1 Si1 C25 -160.9(2) 2 .
N1 Sm1 Si1 C31 -18.6(2) 2 .
N1 Sm1 Si1 C31 95.4(2) . .
N2 Sm1 Si1 C31 -93.5(2) 2 .
N2 Sm1 Si1 C31 74.1(2) . .
Si1 Sm1 Si1 C31 20.59(17) 2 .
N1' Sm1' Si1' N2' 82.57(19) 2_565 .
N1' Sm1' Si1' N2' -170.2(2) . .
N2' Sm1' Si1' N2' 172.5(2) 2_565 .
Si1' Sm1' Si1' N2' 119.54(16) 2_565 .
N1' Sm1' Si1' N1' -107.3(2) 2_565 .
N2' Sm1' Si1' N1' 170.2(2) . .
N2' Sm1' Si1' N1' -17.3(2) 2_565 .
Si1' Sm1' Si1' N1' -70.31(16) 2_565 .
N1' Sm1' Si1' C31' 170.7(2) 2_565 .
N1' Sm1' Si1' C31' -82.0(3) . .
N2' Sm1' Si1' C31' 88.1(3) . .
N2' Sm1' Si1' C31' -99.3(3) 2_565 .
Si1' Sm1' Si1' C31' -152.3(2) 2_565 .
N1' Sm1' Si1' C25' -16.1(2) 2_565 .
N1' Sm1' Si1' C25' 91.1(2) . .
N2' Sm1' Si1' C25' -98.7(2) . .
N2' Sm1' Si1' C25' 73.8(2) 2_565 .
Si1' Sm1' Si1' C25' 20.83(17) 2_565 .
N2 Si1 N1 C1 -154.4(4) 2 .
C25 Si1 N1 C1 -32.0(5) . .
C31 Si1 N1 C1 87.2(4) . .
Sm1 Si1 N1 C1 -161.3(5) . .
N2 Si1 N1 Sm1 6.90(18) 2 .
C25 Si1 N1 Sm1 129.29(19) . .
C31 Si1 N1 Sm1 -111.6(2) . .
N1 Sm1 N1 C1 -109.9(4) 2 .
N2 Sm1 N1 C1 154.6(4) 2 .
N2 Sm1 N1 C1 -34.1(4) . .
Si1 Sm1 N1 C1 160.0(5) . .
Si1 Sm1 N1 C1 -68.9(4) 2 .
N1 Sm1 N1 Si1 90.17(15) 2 .
N2 Sm1 N1 Si1 -5.36(14) 2 .
N2 Sm1 N1 Si1 165.88(15) . .
Si1 Sm1 N1 Si1 131.10(12) 2 .
N1 Sm1 N2 C13 -159.6(4) 2 .
N1 Sm1 N2 C13 75.1(4) . .
N2 Sm1 N2 C13 136.2(4) 2 .
Si1 Sm1 N2 C13 87.4(4) . .
Si1 Sm1 N2 C13 -165.0(5) 2 .
N1 Sm1 N2 Si1 5.33(14) 2 2
N1 Sm1 N2 Si1 -119.97(16) . 2
N2 Sm1 N2 Si1 -58.80(13) 2 2
Si1 Sm1 N2 Si1 -107.63(16) . 2
N2' Si1' N1' C1' -146.6(4) . .
C31' Si1' N1' C1' -23.1(4) . .
C25' Si1' N1' C1' 92.7(4) . .
Sm1' Si1' N1' C1' -154.3(4) . .
N2' Si1' N1' Sm1' 7.74(18) . .
C31' Si1' N1' Sm1' 131.24(19) . .
C25' Si1' N1' Sm1' -112.99(19) . .
N1' Sm1' N1' C1' -114.5(4) 2_565 .
N2' Sm1' N1' C1' 146.3(4) . .
N2' Sm1' N1' C1' -38.9(4) 2_565 .
Si1' Sm1' N1' C1' 152.2(5) . .
Si1' Sm1' N1' C1' -74.9(4) 2_565 .
N1' Sm1' N1' Si1' 93.34(15) 2_565 .
N2' Sm1' N1' Si1' -5.93(14) . .
N2' Sm1' N1' Si1' 168.91(14) 2_565 .
Si1' Sm1' N1' Si1' 132.94(12) 2_565 .
N1' Si1' N2' C13' 165.1(4) . .
C31' Si1' N2' C13' 42.9(5) . .
C25' Si1' N2' C13' -77.5(5) . .
Sm1' Si1' N2' C13' 172.5(5) . .
N1' Si1' N2' Sm1' -7.44(18) . .
C31' Si1' N2' Sm1' -129.62(18) . .
C25' Si1' N2' Sm1' 110.0(2) . .
N1' Sm1' N2' C13' 75.4(4) 2_565 .
N1' Sm1' N2' C13' -166.3(4) . .
N2' Sm1' N2' C13' 133.6(4) 2_565 .
Si1' Sm1' N2' C13' -172.3(5) . .
Si1' Sm1' N2' C13' 85.6(4) 2_565 .
N1' Sm1' N2' Si1' -112.28(16) 2_565 .
N1' Sm1' N2' Si1' 5.96(14) . .
N2' Sm1' N2' Si1' -54.06(14) 2_565 .
Si1' Sm1' N2' Si1' -102.05(18) 2_565 .
Si1 N1 C1 C2 -79.5(6) . .
Sm1 N1 C1 C2 125.9(4) . .
Si1 N1 C1 C6 100.3(5) . .
Sm1 N1 C1 C6 -54.2(6) . .
N1 C1 C2 C3 176.7(4) . .
C6 C1 C2 C3 -3.2(7) . .
N1 C1 C2 C7 -3.7(7) . .
C6 C1 C2 C7 176.4(5) . .
C1 C2 C3 C4 1.2(8) . .
C7 C2 C3 C4 -178.4(5) . .
C2 C3 C4 C5 0.6(8) . .
C3 C4 C5 C6 -0.4(8) . .
C4 C5 C6 C1 -1.6(8) . .
C4 C5 C6 C10 178.7(5) . .
N1 C1 C6 C5 -176.5(4) . .
C2 C1 C6 C5 3.4(7) . .
N1 C1 C6 C10 3.2(7) . .
C2 C1 C6 C10 -177.0(5) . .
C3 C2 C7 C8 60.8(6) . .
C1 C2 C7 C8 -118.8(5) . .
C3 C2 C7 C9 -63.4(6) . .
C1 C2 C7 C9 117.0(5) . .
C5 C6 C10 C11 67.0(6) . .
C1 C6 C10 C11 -112.6(6) . .
C5 C6 C10 C12 -58.0(6) . .
C1 C6 C10 C12 122.4(5) . .
Si1 N2 C13 C14 91.9(5) 2 .
Sm1 N2 C13 C14 -107.2(5) . .
Si1 N2 C13 C18 -90.0(5) 2 .
Sm1 N2 C13 C18 70.9(6) . .
N2 C13 C14 C15 178.3(4) . .
C18 C13 C14 C15 0.2(7) . .
N2 C13 C14 C19 -1.1(7) . .
C18 C13 C14 C19 -179.2(4) . .
C13 C14 C15 C16 -0.9(8) . .
C19 C14 C15 C16 178.6(5) . .
C14 C15 C16 C17 0.1(9) . .
C15 C16 C17 C18 1.3(9) . .
C16 C17 C18 C13 -2.0(8) . .
C16 C17 C18 C22 179.7(5) . .
N2 C13 C18 C17 -177.0(5) . .
C14 C13 C18 C17 1.2(7) . .
N2 C13 C18 C22 1.4(7) . .
C14 C13 C18 C22 179.6(4) . .
C15 C14 C19 C21 -53.6(6) . .
C13 C14 C19 C21 125.8(5) . .
C15 C14 C19 C20 69.3(6) . .
C13 C14 C19 C20 -111.3(5) . .
C17 C18 C22 C24 87.0(6) . .
C13 C18 C22 C24 -91.4(6) . .
C17 C18 C22 C23 -37.0(7) . .
C13 C18 C22 C23 144.6(5) . .
N1 Si1 C25 C30 -155.4(4) . .
N2 Si1 C25 C30 -41.4(5) 2 .
C31 Si1 C25 C30 80.0(4) . .
Sm1 Si1 C25 C30 -98.7(4) . .
N1 Si1 C25 C26 26.0(5) . .
N2 Si1 C25 C26 140.0(4) 2 .
C31 Si1 C25 C26 -98.6(5) . .
Sm1 Si1 C25 C26 82.7(5) . .
C30 C25 C26 C27 0.6(9) . .
Si1 C25 C26 C27 179.3(5) . .
C25 C26 C27 C28 -0.2(10) . .
C26 C27 C28 C29 -0.9(10) . .
C27 C28 C29 C30 1.4(10) . .
C28 C29 C30 C25 -1.0(9) . .
C26 C25 C30 C29 0.0(8) . .
Si1 C25 C30 C29 -178.7(5) . .
N1 Si1 C31 C36 -127.1(4) . .
N2 Si1 C31 C36 122.0(4) 2 .
C25 Si1 C31 C36 -1.1(5) . .
Sm1 Si1 C31 C36 177.8(4) . .
N1 Si1 C31 C32 50.9(5) . .
N2 Si1 C31 C32 -60.0(4) 2 .
C25 Si1 C31 C32 176.9(4) . .
Sm1 Si1 C31 C32 -4.2(5) . .
C36 C31 C32 C33 -0.3(7) . .
Si1 C31 C32 C33 -178.5(4) . .
C31 C32 C33 C34 -0.2(8) . .
C32 C33 C34 C35 -0.2(9) . .
C33 C34 C35 C36 1.1(9) . .
C34 C35 C36 C31 -1.7(9) . .
C32 C31 C36 C35 1.3(7) . .
Si1 C31 C36 C35 179.4(4) . .
Si1' N1' C1' C6' 90.1(5) . .
Sm1' N1' C1' C6' -55.2(6) . .
Si1' N1' C1' C2' -89.2(5) . .
Sm1' N1' C1' C2' 125.5(4) . .
C6' C1' C2' C3' -3.1(7) . .
N1' C1' C2' C3' 176.2(4) . .
C6' C1' C2' C7' 177.3(5) . .
N1' C1' C2' C7' -3.4(7) . .
C1' C2' C3' C4' 1.2(8) . .
C7' C2' C3' C4' -179.2(5) . .
C2' C3' C4' C5' 0.9(8) . .
C3' C4' C5' C6' -1.1(9) . .
C4' C5' C6' C1' -0.8(8) . .
C4' C5' C6' C10' 178.8(5) . .
C2' C1' C6' C5' 3.0(8) . .
N1' C1' C6' C5' -176.4(5) . .
C2' C1' C6' C10' -176.7(5) . .
N1' C1' C6' C10' 4.0(8) . .
C3' C2' C7' C9' 56.7(6) . .
C1' C2' C7' C9' -123.8(5) . .
C3' C2' C7' C8' -67.4(6) . .
C1' C2' C7' C8' 112.1(5) . .
C5' C6' C10' C11' -63.6(6) . .
C1' C6' C10' C11' 116.1(6) . .
C5' C6' C10' C12' 60.8(7) . .
C1' C6' C10' C12' -119.6(5) . .
Si1' N2' C13' C18' 87.2(5) . .
Sm1' N2' C13' C18' -103.0(5) . .
Si1' N2' C13' C14' -96.3(5) . .
Sm1' N2' C13' C14' 73.4(5) . .
C18' C13' C14' C15' 2.9(7) . .
N2' C13' C14' C15' -173.7(5) . .
C18' C13' C14' C19' -178.0(4) . .
N2' C13' C14' C19' 5.4(7) . .
C13' C14' C15' C16' -2.0(8) . .
C19' C14' C15' C16' 178.9(5) . .
C14' C15' C16' C17' -1.0(9) . .
C15' C16' C17' C18' 3.1(9) . .
C16' C17' C18' C13' -2.1(8) . .
C16' C17' C18' C22' 178.9(6) . .
N2' C13' C18' C17' 175.6(5) . .
C14' C13' C18' C17' -0.9(7) . .
N2' C13' C18' C22' -5.4(7) . .
C14' C13' C18' C22' 178.1(5) . .
C15' C14' C19' C21' -39.0(7) . .
C13' C14' C19' C21' 141.9(5) . .
C15' C14' C19' C20' 85.0(6) . .
C13' C14' C19' C20' -94.1(5) . .
C17' C18' C22' C24' 71.8(6) . .
C13' C18' C22' C24' -107.2(6) . .
C17' C18' C22' C23' -51.2(7) . .
C13' C18' C22' C23' 129.9(5) . .
N2' Si1' C25' C30' -64.7(5) . .
N1' Si1' C25' C30' 46.1(5) . .
C31' Si1' C25' C30' 168.3(4) . .
Sm1' Si1' C25' C30' -6.8(5) . .
N2' Si1' C25' C26' 118.1(4) . .
N1' Si1' C25' C26' -131.1(4) . .
C31' Si1' C25' C26' -8.9(5) . .
Sm1' Si1' C25' C26' 176.0(3) . .
C30' C25' C26' C27' -0.8(8) . .
Si1' C25' C26' C27' 176.5(4) . .
C25' C26' C27' C28' 0.9(9) . .
C26' C27' C28' C29' -0.6(10) . .
C27' C28' C29' C30' 0.3(10) . .
C26' C25' C30' C29' 0.5(8) . .
Si1' C25' C30' C29' -176.8(4) . .
C28' C29' C30' C25' -0.2(9) . .
N2' Si1' C31' C36' 155.3(4) . .
N1' Si1' C31' C36' 41.4(5) . .
C25' Si1' C31' C36' -78.4(4) . .
Sm1' Si1' C31' C36' 95.6(4) . .
N2' Si1' C31' C32' -28.0(5) . .
N1' Si1' C31' C32' -141.9(4) . .
C25' Si1' C31' C32' 98.4(4) . .
Sm1' Si1' C31' C32' -87.7(4) . .
C36' C31' C32' C33' -1.6(8) . .
Si1' C31' C32' C33' -178.5(4) . .
C31' C32' C33' C34' 0.5(9) . .
C32' C33' C34' C35' 1.0(9) . .
C33' C34' C35' C36' -1.2(9) . .
C32' C31' C36' C35' 1.4(8) . .
Si1' C31' C36' C35' 178.3(4) . .
C34' C35' C36' C31' -0.1(9) . .
O1 C37 C38 C39 -12.4(18) . .
C37 C38 C39 C40 8.4(15) . .
C38 C39 C40 O1 -1.1(9) . .
O2 C41 C42 C43 -18.7(14) . .
C41 C42 C43 C44 26.7(14) . .
C42 C43 C44 O2 -25.6(12) . .
O3 C45 C46 C47 16(2) . .
C45 C46 C47 C48 -18(2) . .
C46 C47 C48 O3 14.2(16) . .
O5 K1 C49 C50 -51.6(7) . .
O6 K1 C49 C50 34.7(8) . .
O3 K1 C49 C50 123.7(7) . .
O1 K1 C49 C50 -95.2(5) . .
O2 K1 C49 C50 -150.7(7) . .
O4 K1 C49 C50 103.5(7) . .
C60 K1 C49 C50 42.9(10) . .
C53 K1 C49 C50 -73.0(7) . .
O5 K1 C49 O4 -155.0(8) . .
O6 K1 C49 O4 -68.8(9) . .
O3 K1 C49 O4 20.2(8) . .
O1 K1 C49 O4 161.3(5) . .
O2 K1 C49 O4 105.8(8) . .
C60 K1 C49 O4 -60.6(11) . .
C53 K1 C49 O4 -176.5(8) . .
O4 C49 C50 C51 -0.9(10) . .
K1 C49 C50 C51 -71.0(7) . .
C49 C50 C51 C52 1.2(11) . .
C50 C51 C52 O4 -0.9(10) . .
O6 K1 C53 O5 -20.4(5) . .
O3 K1 C53 O5 173.5(5) . .
O1 K1 C53 O5 -100.6(5) . .
O2 K1 C53 O5 176.3(5) . .
O4 K1 C53 O5 89.0(5) . .
C49 K1 C53 O5 90.8(5) . .
C60 K1 C53 O5 -44.9(6) . .
O5 K1 C53 C54 51.6(7) . .
O6 K1 C53 C54 31.2(8) . .
O3 K1 C53 C54 -134.9(7) . .
O1 K1 C53 C54 -49.0(8) . .
O2 K1 C53 C54 -132.1(8) . .
O4 K1 C53 C54 140.6(8) . .
C49 K1 C53 C54 142.4(8) . .
C60 K1 C53 C54 6.7(8) . .
O5 C53 C54 C55 -17.9(8) . .
K1 C53 C54 C55 -51.4(9) . .
C53 C54 C55 C56 -4.7(8) . .
C54 C55 C56 O5 25.4(8) . .
O6 C57 C58 C59 20.7(12) . .
C57 C58 C59 C60 -24.6(13) . .
C58 C59 C60 O6 18.9(12) . .
C58 C59 C60 K1 16(2) . .
O5 K1 C60 C59 68.9(16) . .
O6 K1 C60 C59 4.1(13) . .
O3 K1 C60 C59 -106.7(16) . .
O1 K1 C60 C59 143.5(16) . .
O2 K1 C60 C59 -174.3(14) . .
O4 K1 C60 C59 -44.4(17) . .
C49 K1 C60 C59 -15.2(18) . .
C53 K1 C60 C59 83.8(16) . .
O5 K1 C60 O6 64.7(6) . .
O3 K1 C60 O6 -110.8(6) . .
O1 K1 C60 O6 139.4(6) . .
O2 K1 C60 O6 -178.4(4) . .
O4 K1 C60 O6 -48.5(6) . .
C49 K1 C60 O6 -19.3(8) . .
C53 K1 C60 O6 79.7(6) . .
C39 C40 O1 C37 -6.0(11) . .
C39 C40 O1 K1 162.5(5) . .
C38 C37 O1 C40 11.6(16) . .
C38 C37 O1 K1 -158.2(9) . .
O5 K1 O1 C40 14.6(6) . .
O6 K1 O1 C40 -78.2(6) . .
O3 K1 O1 C40 -161.4(6) . .
O2 K1 O1 C40 113.4(6) . .
O4 K1 O1 C40 135.0(19) . .
C49 K1 O1 C40 57.5(10) . .
C60 K1 O1 C40 -93.0(6) . .
C53 K1 O1 C40 35.3(6) . .
O5 K1 O1 C37 -178.1(9) . .
O6 K1 O1 C37 89.1(9) . .
O3 K1 O1 C37 5.9(9) . .
O2 K1 O1 C37 -79.2(9) . .
O4 K1 O1 C37 -58(2) . .
C49 K1 O1 C37 -135.2(11) . .
C60 K1 O1 C37 74.3(9) . .
C53 K1 O1 C37 -157.4(9) . .
C42 C41 O2 C44 2.5(12) . .
C42 C41 O2 K1 -168.2(7) . .
C43 C44 O2 C41 14.0(11) . .
C43 C44 O2 K1 -174.8(6) . .
O5 K1 O2 C41 -66.7(7) . .
O6 K1 O2 C41 172.6(8) . .
O3 K1 O2 C41 111.2(7) . .
O1 K1 O2 C41 -146.1(7) . .
O4 K1 O2 C41 37.3(8) . .
C49 K1 O2 C41 8.9(8) . .
C60 K1 O2 C41 174.6(7) . .
C53 K1 O2 C41 -68.0(7) . .
O5 K1 O2 C44 123.8(6) . .
O6 K1 O2 C44 3.0(10) . .
O3 K1 O2 C44 -58.4(6) . .
O1 K1 O2 C44 44.3(6) . .
O4 K1 O2 C44 -132.2(6) . .
C49 K1 O2 C44 -160.6(7) . .
C60 K1 O2 C44 5.1(7) . .
C53 K1 O2 C44 122.4(6) . .
C47 C48 O3 C45 -5.0(12) . .
C47 C48 O3 K1 -172.6(7) . .
C46 C45 O3 C48 -5.6(16) . .
C46 C45 O3 K1 163.0(11) . .
O5 K1 O3 C48 159.6(16) . .
O6 K1 O3 C48 -159.2(7) . .
O1 K1 O3 C48 -74.3(7) . .
O2 K1 O3 C48 5.2(7) . .
O4 K1 O3 C48 97.0(7) . .
C49 K1 O3 C48 86.8(7) . .
C60 K1 O3 C48 -137.6(7) . .
C53 K1 O3 C48 7.9(11) . .
O5 K1 O3 C45 -7(2) . .
O6 K1 O3 C45 34.6(8) . .
O1 K1 O3 C45 119.5(8) . .
O2 K1 O3 C45 -161.0(8) . .
O4 K1 O3 C45 -69.2(8) . .
C49 K1 O3 C45 -79.4(8) . .
C60 K1 O3 C45 56.2(8) . .
C53 K1 O3 C45 -158.3(9) . .
C51 C52 O4 C49 0.3(9) . .
C51 C52 O4 K1 79.7(7) . .
C50 C49 O4 C52 0.3(8) . .
K1 C49 O4 C52 86.2(4) . .
C50 C49 O4 K1 -85.9(5) . .
O5 K1 O4 C52 -73.5(7) . .
O6 K1 O4 C52 21.7(6) . .
O3 K1 O4 C52 102.1(7) . .
O1 K1 O4 C52 167.8(15) . .
O2 K1 O4 C52 -171.0(6) . .
C49 K1 O4 C52 -98.5(7) . .
C60 K1 O4 C52 39.1(7) . .
C53 K1 O4 C52 -94.9(6) . .
O5 K1 O4 C49 25.0(8) . .
O6 K1 O4 C49 120.2(8) . .
O3 K1 O4 C49 -159.4(8) . .
O1 K1 O4 C49 -93.7(16) . .
O2 K1 O4 C49 -72.5(8) . .
C60 K1 O4 C49 137.6(8) . .
C53 K1 O4 C49 3.5(8) . .
C54 C53 O5 C56 34.6(7) . .
K1 C53 O5 C56 -177.9(6) . .
C54 C53 O5 K1 -147.5(4) . .
C55 C56 O5 C53 -38.0(7) . .
C55 C56 O5 K1 144.8(5) . .
O6 K1 O5 C53 161.1(5) . .
O3 K1 O5 C53 -157.9(17) . .
O1 K1 O5 C53 75.3(5) . .
O2 K1 O5 C53 -3.7(5) . .
O4 K1 O5 C53 -96.4(6) . .
C49 K1 O5 C53 -84.0(5) . .
C60 K1 O5 C53 140.3(5) . .
O6 K1 O5 C56 -21.9(6) . .
O3 K1 O5 C56 19(2) . .
O1 K1 O5 C56 -107.7(6) . .
O2 K1 O5 C56 173.3(5) . .
O4 K1 O5 C56 80.6(6) . .
C49 K1 O5 C56 93.0(6) . .
C60 K1 O5 C56 -42.7(6) . .
C53 K1 O5 C56 177.0(8) . .
C58 C57 O6 C60 -9.8(11) . .
C58 C57 O6 K1 161.2(6) . .
C59 C60 O6 C57 -4.5(11) . .
K1 C60 O6 C57 173.6(9) . .
C59 C60 O6 K1 -178.1(6) . .
O5 K1 O6 C57 70.9(9) . .
O3 K1 O6 C57 -105.9(9) . .
O1 K1 O6 C57 151.5(9) . .
O2 K1 O6 C57 -167.8(9) . .
O4 K1 O6 C57 -33.7(10) . .
C49 K1 O6 C57 -5.6(10) . .
C60 K1 O6 C57 -171.2(12) . .
C53 K1 O6 C57 78.0(9) . .
O5 K1 O6 C60 -118.0(5) . .
O3 K1 O6 C60 65.2(6) . .
O1 K1 O6 C60 -37.3(6) . .
O2 K1 O6 C60 3.4(10) . .
O4 K1 O6 C60 137.5(6) . .
C49 K1 O6 C60 165.6(6) . .
C53 K1 O6 C60 -110.8(6) . .
