#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308317.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_4308317
loop_
_publ_author_name
'Geoffroy Guillemot'
'Barbara Castellano'
'Thierry Prangé'
'Euro Solari'
'Carlo Floriani'
_publ_section_title
;
Use of Calix[4]arenes in the Redox Chemistry of Lanthanides: the
Reduction of Dinitrogen by a Calix[4]arene-Samarium Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5152
_journal_page_last               5154
_journal_paper_doi               10.1021/ic700787d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C174 H238 N2 Na O21 Sm3'
_chemical_formula_weight         3167.70
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.26(10)
_cell_angle_beta                 103.37(10)
_cell_angle_gamma                114.44(10)
_cell_formula_units_Z            2
_cell_length_a                   19.4710(2)
_cell_length_b                   20.3400(4)
_cell_length_c                   25.8840(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8446(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18112
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.094
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3322
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         18112
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          13.797
_refine_ls_shift/su_mean         0.190
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                10935
_reflns_number_total             18112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700787d-file004.cif
_cod_data_source_block           gg776
_cod_original_cell_volume        8446.2(2)
_cod_database_code               4308317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.18107(4) 0.31537(4) 0.21578(3) 0.0479(2) Uani 1 1 d . . .
Sm2 Sm 0.28679(5) 0.50880(4) 0.22443(3) 0.0515(3) Uani 1 1 d . . .
Sm3 Sm 0.08826(4) 0.41656(4) 0.26817(3) 0.0480(3) Uani 1 1 d . . .
Na1 Na 0.4140(5) 0.6855(4) 0.2207(3) 0.114(3) Uani 1 1 d . . .
N1 N 0.2151(6) 0.4391(5) 0.2715(4) 0.049(3) Uani 1 1 d . . .
N2 N 0.1571(7) 0.4168(6) 0.2073(4) 0.055(3) Uani 1 1 d . . .
C1C C -0.0657(8) 0.4332(7) 0.3165(5) 0.043(3) Uani 1 1 d . . .
C2C C -0.1390(8) 0.4178(7) 0.2791(5) 0.044(3) Uani 1 1 d . . .
C3C C -0.1963(8) 0.4257(7) 0.3004(7) 0.056(4) Uani 1 1 d . . .
H3C H -0.2450 0.4156 0.2748 0.067 Uiso 1 1 calc R . .
C4C C -0.1827(9) 0.4484(7) 0.3588(6) 0.054(4) Uani 1 1 d . . .
C5C C -0.1085(9) 0.4649(7) 0.3947(6) 0.053(4) Uani 1 1 d . . .
H5C H -0.0974 0.4817 0.4337 0.063 Uiso 1 1 calc R . .
C6C C -0.0486(8) 0.4581(7) 0.3764(6) 0.053(4) Uani 1 1 d . . .
O1C O -0.0103(5) 0.4249(5) 0.2981(4) 0.054(2) Uani 1 1 d . . .
C7C C -0.1544(8) 0.3953(7) 0.2156(5) 0.052(4) Uani 1 1 d . . .
H7C1 H -0.1061 0.4299 0.2108 0.063 Uiso 1 1 calc R . .
H7C2 H -0.1980 0.4035 0.1975 0.063 Uiso 1 1 calc R . .
C8C C -0.1769(8) 0.3100(7) 0.1837(5) 0.047(4) Uani 1 1 d . . .
C9C C -0.2571(8) 0.2518(8) 0.1668(5) 0.050(4) Uani 1 1 d . . .
H9C H -0.2953 0.2653 0.1734 0.060 Uiso 1 1 calc R . .
C10C C -0.2823(8) 0.1700(8) 0.1391(5) 0.048(4) Uani 1 1 d . . .
C11C C -0.2200(8) 0.1539(8) 0.1351(5) 0.051(4) Uani 1 1 d . . .
H11C H -0.2332 0.1022 0.1205 0.062 Uiso 1 1 calc R . .
C12C C -0.1403(8) 0.2103(7) 0.1516(5) 0.045(3) Uani 1 1 d . . .
C13C C -0.1197(8) 0.2896(8) 0.1731(5) 0.049(4) Uani 1 1 d . . .
O2C O -0.0420(5) 0.3475(5) 0.1807(4) 0.051(2) Uani 1 1 d . . .
C14C C -0.0755(8) 0.1862(7) 0.1491(5) 0.052(4) Uani 1 1 d . . .
H14A H -0.0279 0.2292 0.1497 0.062 Uiso 1 1 calc R . .
H14B H -0.0965 0.1431 0.1136 0.062 Uiso 1 1 calc R . .
C15C C -0.0517(8) 0.1625(8) 0.1991(6) 0.048(4) Uani 1 1 d . . .
C16C C -0.0964(8) 0.0893(8) 0.1995(6) 0.055(4) Uani 1 1 d . . .
H16C H -0.1411 0.0531 0.1666 0.065 Uiso 1 1 calc R . .
C17C C -0.0805(9) 0.0648(7) 0.2449(7) 0.052(4) Uani 1 1 d . . .
C18C C -0.0130(9) 0.1232(9) 0.2937(7) 0.060(4) Uani 1 1 d . . .
H18C H 0.0011 0.1104 0.3253 0.073 Uiso 1 1 calc R . .
C19C C 0.0353(8) 0.2009(7) 0.2977(6) 0.051(4) Uani 1 1 d . . .
C20C C 0.0161(8) 0.2207(8) 0.2493(6) 0.050(4) Uani 1 1 d . . .
O3C O 0.0657(5) 0.2905(5) 0.2494(4) 0.051(2) Uani 1 1 d . . .
C21C C 0.1025(8) 0.2622(7) 0.3530(6) 0.057(4) Uani 1 1 d . . .
H21A H 0.1436 0.3009 0.3448 0.068 Uiso 1 1 calc R . .
H21B H 0.1276 0.2385 0.3733 0.068 Uiso 1 1 calc R . .
C22C C 0.0698(8) 0.3018(7) 0.3910(5) 0.046(3) Uani 1 1 d . . .
C23C C 0.0278(8) 0.2634(8) 0.4218(6) 0.060(4) Uani 1 1 d . . .
H23C H 0.0255 0.2167 0.4215 0.072 Uiso 1 1 calc R . .
C24C C -0.0098(8) 0.2909(8) 0.4522(6) 0.054(4) Uani 1 1 d . . .
C25C C -0.0075(8) 0.3605(8) 0.4498(6) 0.056(4) Uani 1 1 d . . .
H25C H -0.0350 0.3789 0.4685 0.068 Uiso 1 1 calc R . .
C26C C 0.0339(8) 0.4033(7) 0.4208(5) 0.051(4) Uani 1 1 d . . .
C27C C 0.0772(7) 0.3742(7) 0.3942(5) 0.046(3) Uani 1 1 d . . .
O4C O 0.1302(5) 0.4215(5) 0.3719(3) 0.048(2) Uani 1 1 d . . .
C28C C 0.0315(8) 0.4760(8) 0.4191(6) 0.054(4) Uani 1 1 d . . .
H28A H 0.0758 0.5067 0.4088 0.065 Uiso 1 1 calc R . .
H28B H 0.0393 0.5068 0.4568 0.065 Uiso 1 1 calc R . .
C29C C -0.2489(9) 0.4519(8) 0.3808(6) 0.058(4) Uani 1 1 d . . .
C30C C -0.2739(14) 0.3914(14) 0.4094(12) 0.162(11) Uani 1 1 d . . .
H30A H -0.2265 0.4000 0.4380 0.243 Uiso 1 1 calc R . .
H30B H -0.2998 0.3401 0.3811 0.243 Uiso 1 1 calc R . .
H30C H -0.3108 0.3964 0.4268 0.243 Uiso 1 1 calc R . .
C31C C -0.3181(12) 0.4422(16) 0.3379(7) 0.167(12) Uani 1 1 d . . .
H31A H -0.3010 0.4832 0.3233 0.251 Uiso 1 1 calc R . .
H31B H -0.3569 0.4438 0.3545 0.251 Uiso 1 1 calc R . .
H31C H -0.3425 0.3930 0.3074 0.251 Uiso 1 1 calc R . .
C32C C -0.2083(11) 0.5316(12) 0.4308(8) 0.127(8) Uani 1 1 d . . .
H32A H -0.1625 0.5372 0.4592 0.190 Uiso 1 1 calc R . .
H32B H -0.2468 0.5337 0.4475 0.190 Uiso 1 1 calc R . .
H32C H -0.1904 0.5728 0.4165 0.190 Uiso 1 1 calc R . .
C33C C -0.3719(8) 0.1040(8) 0.1153(6) 0.059(4) Uani 1 1 d . . .
C34C C -0.4327(8) 0.1357(8) 0.1062(6) 0.071(4) Uani 1 1 d . . .
H34A H -0.4873 0.0933 0.0914 0.106 Uiso 1 1 calc R . .
H34B H -0.4254 0.1616 0.0796 0.106 Uiso 1 1 calc R . .
H34C H -0.4229 0.1716 0.1420 0.106 Uiso 1 1 calc R . .
C35C C -0.3844(10) 0.0598(9) 0.1568(7) 0.090(6) Uani 1 1 d . . .
H35A H -0.4398 0.0190 0.1424 0.135 Uiso 1 1 calc R . .
H35B H -0.3720 0.0951 0.1937 0.135 Uiso 1 1 calc R . .
H35C H -0.3492 0.0378 0.1600 0.135 Uiso 1 1 calc R . .
C36C C -0.3929(9) 0.0444(9) 0.0558(6) 0.077(5) Uani 1 1 d . . .
H36A H -0.4486 0.0044 0.0417 0.115 Uiso 1 1 calc R . .
H36B H -0.3584 0.0216 0.0598 0.115 Uiso 1 1 calc R . .
H36C H -0.3845 0.0706 0.0294 0.115 Uiso 1 1 calc R . .
C37C C -0.1294(10) -0.0206(9) 0.2404(7) 0.070(4) Uani 1 1 d . . .
C38C C -0.2184(10) -0.0493(9) 0.2192(8) 0.094(6) Uani 1 1 d . . .
H38A H -0.2345 -0.0425 0.1837 0.141 Uiso 1 1 calc R . .
H38B H -0.2310 -0.0204 0.2468 0.141 Uiso 1 1 calc R . .
H38C H -0.2470 -0.1033 0.2135 0.141 Uiso 1 1 calc R . .
C39C C -0.1066(14) -0.0313(11) 0.2954(9) 0.153(10) Uani 1 1 d . . .
H39A H -0.0493 -0.0130 0.3100 0.229 Uiso 1 1 calc R . .
H39B H -0.1357 -0.0854 0.2895 0.229 Uiso 1 1 calc R . .
H39C H -0.1200 -0.0024 0.3223 0.229 Uiso 1 1 calc R . .
C40C C -0.1149(13) -0.0713(9) 0.1932(10) 0.138(9) Uani 1 1 d . . .
H40A H -0.0582 -0.0558 0.2049 0.208 Uiso 1 1 calc R . .
H40B H -0.1318 -0.0640 0.1580 0.208 Uiso 1 1 calc R . .
H40C H -0.1457 -0.1250 0.1877 0.208 Uiso 1 1 calc R . .
C41C C -0.0481(10) 0.2493(8) 0.4892(6) 0.065(4) Uani 1 1 d . . .
C42C C -0.0998(13) 0.1622(9) 0.4566(9) 0.129(9) Uani 1 1 d . . .
H42A H -0.1416 0.1520 0.4227 0.193 Uiso 1 1 calc R . .
H42B H -0.1242 0.1379 0.4802 0.193 Uiso 1 1 calc R . .
H42C H -0.0664 0.1417 0.4462 0.193 Uiso 1 1 calc R . .
C43C C -0.0992(17) 0.2773(12) 0.5091(11) 0.184(14) Uani 1 1 d . . .
H43A H -0.1423 0.2688 0.4768 0.276 Uiso 1 1 calc R . .
H43B H -0.0670 0.3318 0.5317 0.276 Uiso 1 1 calc R . .
H43C H -0.1218 0.2497 0.5318 0.276 Uiso 1 1 calc R . .
C44C C 0.0166(15) 0.2617(17) 0.5395(10) 0.24(2) Uani 1 1 d . . .
H44A H 0.0508 0.2437 0.5272 0.353 Uiso 1 1 calc R . .
H44B H -0.0072 0.2334 0.5615 0.353 Uiso 1 1 calc R . .
H44C H 0.0485 0.3160 0.5626 0.353 Uiso 1 1 calc R . .
C45C C -0.0434(9) 0.3705(8) 0.1302(6) 0.061(4) Uani 1 1 d . . .
H45A H 0.0100 0.4099 0.1366 0.092 Uiso 1 1 calc R . .
H45B H -0.0804 0.3903 0.1242 0.092 Uiso 1 1 calc R . .
H45C H -0.0608 0.3261 0.0971 0.092 Uiso 1 1 calc R . .
C46C C 0.2117(9) 0.4724(8) 0.4126(6) 0.065(4) Uani 1 1 d . . .
H46A H 0.2439 0.5034 0.3953 0.097 Uiso 1 1 calc R . .
H46B H 0.2346 0.4421 0.4244 0.097 Uiso 1 1 calc R . .
H46C H 0.2111 0.5057 0.4452 0.097 Uiso 1 1 calc R . .
C1B C 0.4535(8) 0.5840(7) 0.1735(5) 0.044(3) Uani 1 1 d . . .
C2B C 0.4355(9) 0.5774(7) 0.1157(6) 0.056(4) Uani 1 1 d . . .
C3B C 0.4993(9) 0.6052(8) 0.0955(6) 0.061(4) Uani 1 1 d . . .
H3B H 0.4872 0.6027 0.0579 0.073 Uiso 1 1 calc R . .
C4B C 0.5802(10) 0.6365(8) 0.1305(7) 0.060(4) Uani 1 1 d . . .
C5B C 0.5940(9) 0.6383(8) 0.1869(6) 0.059(4) Uani 1 1 d . . .
H5B H 0.6471 0.6582 0.2113 0.070 Uiso 1 1 calc R . .
C6B C 0.5327(9) 0.6119(7) 0.2077(6) 0.050(4) Uani 1 1 d . . .
O1B O 0.3931(5) 0.5635(5) 0.1924(4) 0.055(2) Uani 1 1 d . . .
C7B C 0.3482(10) 0.5457(8) 0.0773(6) 0.067(4) Uani 1 1 d . . .
H7B1 H 0.3140 0.4987 0.0821 0.080 Uiso 1 1 calc R . .
H7B2 H 0.3444 0.5318 0.0379 0.080 Uiso 1 1 calc R . .
C8B C 0.3153(9) 0.6011(9) 0.0884(6) 0.062(4) Uani 1 1 d . . .
C9B C 0.3402(9) 0.6642(9) 0.0693(6) 0.069(4) Uani 1 1 d . . .
H9B H 0.3732 0.6683 0.0480 0.082 Uiso 1 1 calc R . .
C10B C 0.3160(10) 0.7219(8) 0.0819(7) 0.070(4) Uani 1 1 d . . .
C11B C 0.2730(10) 0.7178(9) 0.1162(6) 0.071(5) Uani 1 1 d . . .
H11B H 0.2597 0.7566 0.1266 0.086 Uiso 1 1 calc R . .
C12B C 0.2469(9) 0.6559(9) 0.1373(6) 0.066(4) Uani 1 1 d . . .
C13B C 0.2646(8) 0.5971(8) 0.1188(6) 0.055(4) Uani 1 1 d . . .
O2B O 0.2281(6) 0.5286(5) 0.1315(4) 0.060(3) Uani 1 1 d . . .
C14B C 0.1997(9) 0.6573(9) 0.1764(7) 0.074(5) Uani 1 1 d . . .
H14C H 0.1590 0.6704 0.1605 0.089 Uiso 1 1 calc R . .
H14D H 0.1715 0.6056 0.1770 0.089 Uiso 1 1 calc R . .
C15B C 0.2501(10) 0.7130(9) 0.2361(8) 0.069(5) Uani 1 1 d . . .
C16B C 0.2448(10) 0.7801(9) 0.2608(8) 0.072(5) Uani 1 1 d . . .
H16B H 0.2102 0.7912 0.2377 0.087 Uiso 1 1 calc R . .
C17B C 0.2873(12) 0.8288(10) 0.3163(9) 0.076(5) Uani 1 1 d . . .
C18B C 0.3395(10) 0.8117(9) 0.3511(7) 0.076(5) Uani 1 1 d . . .
H18B H 0.3687 0.8446 0.3892 0.091 Uiso 1 1 calc R . .
C19B C 0.3499(9) 0.7464(8) 0.3310(6) 0.057(4) Uani 1 1 d . . .
C20B C 0.3044(10) 0.6975(8) 0.2730(8) 0.066(5) Uani 1 1 d . . .
O3B O 0.3125(5) 0.6363(5) 0.2513(4) 0.059(3) Uani 1 1 d . . .
C21B C 0.4004(10) 0.7229(9) 0.3676(6) 0.071(5) Uani 1 1 d . . .
H21C H 0.3667 0.6690 0.3621 0.085 Uiso 1 1 calc R . .
H21D H 0.4162 0.7537 0.4072 0.085 Uiso 1 1 calc R . .
C22B C 0.4761(9) 0.7312(8) 0.3570(6) 0.054(4) Uani 1 1 d . . .
C23B C 0.5450(9) 0.8051(8) 0.3759(6) 0.062(4) Uani 1 1 d . . .
H23B H 0.5438 0.8477 0.3976 0.074 Uiso 1 1 calc R . .
C24B C 0.6144(9) 0.8178(8) 0.3642(6) 0.063(4) Uani 1 1 d . . .
C25B C 0.6114(9) 0.7541(8) 0.3300(6) 0.058(4) Uani 1 1 d . . .
H25B H 0.6557 0.7612 0.3194 0.069 Uiso 1 1 calc R . .
C26B C 0.5462(9) 0.6790(8) 0.3098(5) 0.056(4) Uani 1 1 d . . .
C27B C 0.4812(8) 0.6677(8) 0.3266(6) 0.051(4) Uani 1 1 d . . .
O4B O 0.4187(5) 0.5904(5) 0.3144(4) 0.054(2) Uani 1 1 d . . .
C28B C 0.5481(8) 0.6100(7) 0.2679(6) 0.053(4) Uani 1 1 d . . .
H28C H 0.6006 0.6135 0.2827 0.063 Uiso 1 1 calc R . .
H28D H 0.5070 0.5609 0.2662 0.063 Uiso 1 1 calc R . .
C29B C 0.6490(7) 0.6667(6) 0.1069(5) 0.063(4) Uani 1 1 d D . .
C30B C 0.6338(8) 0.5994(6) 0.0540(5) 0.080(5) Uani 1 1 d D . .
H30D H 0.5816 0.5798 0.0255 0.120 Uiso 1 1 calc R . .
H30E H 0.6355 0.5584 0.0657 0.120 Uiso 1 1 calc R . .
H30F H 0.6751 0.6187 0.0385 0.120 Uiso 1 1 calc R . .
C31B C 0.6483(9) 0.7342(7) 0.0871(6) 0.079(5) Uani 1 1 d D . .
H31D H 0.5961 0.7155 0.0589 0.119 Uiso 1 1 calc R . .
H31E H 0.6893 0.7518 0.0711 0.119 Uiso 1 1 calc R . .
H31F H 0.6591 0.7766 0.1194 0.119 Uiso 1 1 calc R . .
C32B C 0.7352(7) 0.6988(8) 0.1529(5) 0.084(5) Uani 1 1 d D . .
H32D H 0.7449 0.7401 0.1855 0.126 Uiso 1 1 calc R . .
H32E H 0.7758 0.7182 0.1369 0.126 Uiso 1 1 calc R . .
H32F H 0.7373 0.6579 0.1644 0.126 Uiso 1 1 calc R . .
C33B C 0.3384(9) 0.7842(7) 0.0526(5) 0.088(6) Uani 1 1 d D . .
C34B C 0.2700(12) 0.7458(10) -0.0077(6) 0.228(18) Uani 1 1 d D . .
H34D H 0.2671 0.6987 -0.0288 0.341 Uiso 1 1 calc R . .
H34E H 0.2820 0.7809 -0.0278 0.341 Uiso 1 1 calc R . .
H34F H 0.2190 0.7343 -0.0036 0.341 Uiso 1 1 calc R . .
C35B C 0.3406(12) 0.8597(9) 0.0872(7) 0.133(9) Uani 1 1 d D . .
H35D H 0.3801 0.8819 0.1252 0.199 Uiso 1 1 calc R . .
H35E H 0.2881 0.8469 0.0890 0.199 Uiso 1 1 calc R . .
H35F H 0.3548 0.8964 0.0686 0.199 Uiso 1 1 calc R . .
C36B C 0.4225(11) 0.8079(11) 0.0451(9) 0.162(11) Uani 1 1 d D . .
H36D H 0.4652 0.8327 0.0819 0.243 Uiso 1 1 calc R . .
H36E H 0.4314 0.8431 0.0250 0.243 Uiso 1 1 calc R . .
H36F H 0.4220 0.7623 0.0237 0.243 Uiso 1 1 calc R . .
C37B C 0.2768(11) 0.8992(9) 0.3432(7) 0.118(8) Uani 1 1 d D . .
C38B C 0.2875(17) 0.9498(12) 0.3054(10) 0.224(19) Uani 1 1 d D . .
H38D H 0.2500 0.9180 0.2668 0.336 Uiso 1 1 calc R . .
H38E H 0.3420 0.9713 0.3060 0.336 Uiso 1 1 calc R . .
H38F H 0.2770 0.9911 0.3200 0.336 Uiso 1 1 calc R . .
C39B C 0.3376(16) 0.9479(14) 0.4053(8) 0.42(4) Uani 1 1 d D . .
H39D H 0.3920 0.9679 0.4058 0.637 Uiso 1 1 calc R . .
H39E H 0.3295 0.9158 0.4278 0.637 Uiso 1 1 calc R . .
H39F H 0.3291 0.9902 0.4210 0.637 Uiso 1 1 calc R . .
C40B C 0.1872(12) 0.8636(14) 0.3411(11) 0.195(12) Uiso 1 1 d D . .
H40D H 0.1505 0.8315 0.3024 0.292 Uiso 1 1 calc R . .
H40E H 0.1761 0.9046 0.3550 0.292 Uiso 1 1 calc R . .
H40F H 0.1802 0.8327 0.3645 0.292 Uiso 1 1 calc R . .
C41B C 0.6941(9) 0.8996(7) 0.3939(5) 0.089(6) Uani 1 1 d D . .
C42B C 0.7121(10) 0.9246(10) 0.4598(5) 0.115(7) Uani 1 1 d D . .
H42D H 0.7192 0.8866 0.4730 0.173 Uiso 1 1 calc R . .
H42E H 0.6674 0.9283 0.4670 0.173 Uiso 1 1 calc R . .
H42F H 0.7606 0.9741 0.4795 0.173 Uiso 1 1 calc R . .
C43B C 0.6815(12) 0.9608(10) 0.3723(8) 0.179(12) Uani 1 1 d D . .
H43D H 0.6693 0.9450 0.3319 0.268 Uiso 1 1 calc R . .
H43E H 0.7301 1.0104 0.3915 0.268 Uiso 1 1 calc R . .
H43F H 0.6373 0.9648 0.3804 0.268 Uiso 1 1 calc R . .
C44B C 0.7696(10) 0.8968(11) 0.3838(8) 0.170(13) Uani 1 1 d D . .
H44D H 0.7773 0.8589 0.3968 0.255 Uiso 1 1 calc R . .
H44E H 0.8171 0.9469 0.4047 0.255 Uiso 1 1 calc R . .
H44F H 0.7605 0.8830 0.3439 0.255 Uiso 1 1 calc R . .
C45B C 0.1499(9) 0.4702(9) 0.0878(6) 0.078(5) Uani 1 1 d . . .
H45D H 0.1273 0.4261 0.0986 0.117 Uiso 1 1 calc R . .
H45E H 0.1565 0.4544 0.0522 0.117 Uiso 1 1 calc R . .
H45F H 0.1140 0.4915 0.0836 0.117 Uiso 1 1 calc R . .
C46B C 0.4248(9) 0.5674(8) 0.3627(6) 0.068(4) Uani 1 1 d . . .
H46D H 0.3811 0.5158 0.3520 0.102 Uiso 1 1 calc R . .
H46E H 0.4218 0.6026 0.3927 0.102 Uiso 1 1 calc R . .
H46F H 0.4757 0.5684 0.3757 0.102 Uiso 1 1 calc R . .
C1A C 0.1151(8) 0.1142(8) 0.1856(6) 0.054(4) Uani 1 1 d . . .
C2A C 0.0607(9) 0.0580(8) 0.1308(6) 0.060(4) Uani 1 1 d . . .
C3A C 0.0354(10) -0.0218(9) 0.1172(8) 0.077(5) Uani 1 1 d . . .
H3A H 0.0007 -0.0563 0.0803 0.093 Uiso 1 1 calc R . .
C4A C 0.0608(11) -0.0507(9) 0.1576(8) 0.074(5) Uani 1 1 d . . .
C5A C 0.1150(9) 0.0064(8) 0.2126(6) 0.063(4) Uani 1 1 d . . .
H5A H 0.1345 -0.0098 0.2407 0.075 Uiso 1 1 calc R . .
C6A C 0.1404(9) 0.0851(8) 0.2267(6) 0.055(4) Uani 1 1 d . . .
O1A O 0.1406(6) 0.1875(5) 0.1973(4) 0.059(3) Uani 1 1 d . . .
C7A C 0.0394(9) 0.0899(8) 0.0851(6) 0.064(4) Uani 1 1 d . . .
H7A1 H 0.0209 0.1256 0.0991 0.077 Uiso 1 1 calc R . .
H7A2 H -0.0045 0.0475 0.0512 0.077 Uiso 1 1 calc R . .
C8A C 0.1119(8) 0.1316(8) 0.0699(6) 0.054(4) Uani 1 1 d . . .
C9A C 0.1483(9) 0.0899(8) 0.0489(6) 0.059(4) Uani 1 1 d . . .
H9A H 0.1258 0.0377 0.0443 0.070 Uiso 1 1 calc R . .
C10A C 0.2148(9) 0.1223(9) 0.0351(6) 0.058(4) Uani 1 1 d . . .
C11A C 0.2488(8) 0.2015(8) 0.0429(6) 0.057(4) Uani 1 1 d . . .
H11A H 0.2937 0.2243 0.0331 0.068 Uiso 1 1 calc R . .
C12A C 0.2175(8) 0.2467(8) 0.0649(5) 0.051(4) Uani 1 1 d . . .
C13A C 0.1508(8) 0.2113(8) 0.0790(5) 0.049(4) Uani 1 1 d . . .
O2A O 0.1201(5) 0.2573(5) 0.1035(4) 0.050(2) Uani 1 1 d . . .
C14A C 0.2672(9) 0.3385(8) 0.0805(6) 0.060(4) Uani 1 1 d . . .
H14E H 0.2721 0.3491 0.0465 0.071 Uiso 1 1 calc R . .
H14F H 0.2384 0.3627 0.0952 0.071 Uiso 1 1 calc R . .
C15A C 0.3499(8) 0.3719(8) 0.1244(6) 0.049(4) Uani 1 1 d . . .
C16A C 0.4177(9) 0.3758(7) 0.1085(6) 0.054(4) Uani 1 1 d . . .
H16A H 0.4129 0.3690 0.0708 0.065 Uiso 1 1 calc R . .
C17A C 0.4900(9) 0.3895(7) 0.1470(6) 0.052(4) Uani 1 1 d . . .
C18A C 0.4923(8) 0.3985(7) 0.2023(6) 0.048(4) Uani 1 1 d . . .
H18A H 0.5395 0.4071 0.2288 0.058 Uiso 1 1 calc R . .
C19A C 0.4285(8) 0.3957(7) 0.2223(5) 0.043(3) Uani 1 1 d . . .
C20A C 0.3596(9) 0.3858(7) 0.1813(6) 0.049(4) Uani 1 1 d . . .
O3A O 0.2987(5) 0.3873(5) 0.1985(4) 0.054(2) Uani 1 1 d . . .
C21A C 0.4314(8) 0.3934(7) 0.2797(6) 0.050(4) Uani 1 1 d . . .
H21E H 0.4012 0.4167 0.2932 0.060 Uiso 1 1 calc R . .
H21F H 0.4873 0.4236 0.3063 0.060 Uiso 1 1 calc R . .
C22A C 0.3952(9) 0.3093(8) 0.2781(6) 0.054(4) Uani 1 1 d . . .
C23A C 0.4352(9) 0.2672(8) 0.2682(6) 0.055(4) Uani 1 1 d . . .
H23A H 0.4851 0.2915 0.2644 0.066 Uiso 1 1 calc R . .
C24A C 0.4026(9) 0.1891(8) 0.2635(6) 0.060(4) Uani 1 1 d . . .
C25A C 0.3278(9) 0.1543(9) 0.2700(6) 0.059(4) Uani 1 1 d . . .
H25A H 0.3048 0.1024 0.2663 0.071 Uiso 1 1 calc R . .
C26A C 0.2864(8) 0.1940(8) 0.2819(5) 0.048(4) Uani 1 1 d . . .
C27A C 0.3220(8) 0.2716(8) 0.2869(5) 0.050(4) Uani 1 1 d . . .
O4A O 0.2822(5) 0.3144(5) 0.2996(4) 0.051(2) Uani 1 1 d . . .
C28A C 0.2025(8) 0.1465(7) 0.2847(6) 0.061(4) Uani 1 1 d . . .
H28E H 0.2081 0.1213 0.3118 0.073 Uiso 1 1 calc R . .
H28F H 0.1831 0.1814 0.2984 0.073 Uiso 1 1 calc R . .
C29A C 0.0356(9) -0.1361(8) 0.1410(6) 0.093(6) Uani 1 1 d D . .
C30A C 0.0335(12) -0.1626(10) 0.1933(6) 0.144(9) Uani 1 1 d D . .
H30G H -0.0047 -0.1541 0.2076 0.216 Uiso 1 1 calc R . .
H30H H 0.0865 -0.1330 0.2229 0.216 Uiso 1 1 calc R . .
H30I H 0.0174 -0.2167 0.1815 0.216 Uiso 1 1 calc R . .
C31A C 0.0996(11) -0.1456(11) 0.1190(11) 0.25(2) Uani 1 1 d D . .
H31G H 0.0868 -0.1989 0.1081 0.382 Uiso 1 1 calc R . .
H31H H 0.1523 -0.1135 0.1487 0.382 Uiso 1 1 calc R . .
H31I H 0.0993 -0.1302 0.0866 0.382 Uiso 1 1 calc R . .
C32A C -0.0512(10) -0.1862(10) 0.0930(6) 0.131(8) Uani 1 1 d D . .
H32G H -0.0894 -0.1774 0.1070 0.197 Uiso 1 1 calc R . .
H32H H -0.0666 -0.2401 0.0824 0.197 Uiso 1 1 calc R . .
H32I H -0.0506 -0.1716 0.0603 0.197 Uiso 1 1 calc R . .
C33A C 0.2547(7) 0.0762(7) 0.0122(5) 0.073(5) Uani 1 1 d D . .
C34A C 0.2137(9) -0.0081(7) 0.0129(7) 0.103(6) Uani 1 1 d D . .
H34G H 0.2204 -0.0053 0.0514 0.155 Uiso 1 1 calc R . .
H34H H 0.2387 -0.0358 -0.0023 0.155 Uiso 1 1 calc R . .
H34I H 0.1569 -0.0347 -0.0100 0.155 Uiso 1 1 calc R . .
C35A C 0.2426(11) 0.0697(10) -0.0511(5) 0.119(7) Uani 1 1 d D . .
H35G H 0.1856 0.0429 -0.0737 0.178 Uiso 1 1 calc R . .
H35H H 0.2671 0.0414 -0.0661 0.178 Uiso 1 1 calc R . .
H35I H 0.2676 0.1208 -0.0524 0.178 Uiso 1 1 calc R . .
C36A C 0.3473(7) 0.1199(9) 0.0490(7) 0.152(10) Uani 1 1 d D . .
H36G H 0.3546 0.1247 0.0880 0.229 Uiso 1 1 calc R . .
H36H H 0.3724 0.1706 0.0472 0.229 Uiso 1 1 calc R . .
H36I H 0.3718 0.0912 0.0346 0.229 Uiso 1 1 calc R . .
C37A C 0.5621(6) 0.3949(6) 0.1312(4) 0.051(4) Uani 1 1 d D . .
C38A C 0.6399(7) 0.4749(6) 0.1702(5) 0.070(5) Uani 1 1 d D . .
H38G H 0.6855 0.4770 0.1608 0.106 Uiso 1 1 calc R . .
H38H H 0.6505 0.4805 0.2095 0.106 Uiso 1 1 calc R . .
H38I H 0.6315 0.5163 0.1641 0.106 Uiso 1 1 calc R . .
C39A C 0.5773(8) 0.3276(6) 0.1407(6) 0.076(5) Uani 1 1 d D . .
H39G H 0.6238 0.3313 0.1320 0.115 Uiso 1 1 calc R . .
H39H H 0.5306 0.2784 0.1160 0.115 Uiso 1 1 calc R . .
H39I H 0.5868 0.3321 0.1797 0.115 Uiso 1 1 calc R . .
C40A C 0.5464(8) 0.3860(8) 0.0669(4) 0.075(5) Uani 1 1 d D . .
H40G H 0.5930 0.3896 0.0584 0.112 Uiso 1 1 calc R . .
H40H H 0.5367 0.4266 0.0604 0.112 Uiso 1 1 calc R . .
H40I H 0.4998 0.3365 0.0427 0.112 Uiso 1 1 calc R . .
C41A C 0.4461(7) 0.1428(7) 0.2530(5) 0.070(4) Uani 1 1 d D . .
C42A C 0.3872(9) 0.0620(8) 0.2037(6) 0.124(8) Uani 1 1 d D . .
H42G H 0.4155 0.0335 0.1984 0.187 Uiso 1 1 calc R . .
H42H H 0.3680 0.0694 0.1691 0.187 Uiso 1 1 calc R . .
H42I H 0.3420 0.0335 0.2135 0.187 Uiso 1 1 calc R . .
C43A C 0.4776(11) 0.1298(10) 0.3094(5) 0.127(8) Uani 1 1 d D . .
H43G H 0.5041 0.0998 0.3033 0.191 Uiso 1 1 calc R . .
H43H H 0.4325 0.1026 0.3197 0.191 Uiso 1 1 calc R . .
H43I H 0.5152 0.1792 0.3395 0.191 Uiso 1 1 calc R . .
C44A C 0.5208(9) 0.1887(9) 0.2374(8) 0.152(10) Uani 1 1 d D . .
H44G H 0.5474 0.1587 0.2309 0.228 Uiso 1 1 calc R . .
H44H H 0.5581 0.2374 0.2682 0.228 Uiso 1 1 calc R . .
H44I H 0.5023 0.1979 0.2034 0.228 Uiso 1 1 calc R . .
C45A C 0.0589(9) 0.2597(8) 0.0640(6) 0.063(4) Uani 1 1 d . . .
H45G H 0.0411 0.2916 0.0839 0.094 Uiso 1 1 calc R . .
H45H H 0.0139 0.2080 0.0431 0.094 Uiso 1 1 calc R . .
H45I H 0.0798 0.2810 0.0380 0.094 Uiso 1 1 calc R . .
C46A C 0.3137(8) 0.3604(8) 0.3602(5) 0.058(4) Uani 1 1 d . . .
H46G H 0.2851 0.3884 0.3667 0.087 Uiso 1 1 calc R . .
H46H H 0.3704 0.3965 0.3723 0.087 Uiso 1 1 calc R . .
H46I H 0.3062 0.3268 0.3815 0.087 Uiso 1 1 calc R . .
O1_1 O 0.7370(9) 0.1215(7) 0.3192(7) 0.142(6) Uani 1 1 d D . .
C2_1 C 0.7228(13) 0.1842(11) 0.3319(10) 0.124(8) Uani 1 1 d D . .
H2A_1 H 0.7338 0.2042 0.3724 0.149 Uiso 1 1 calc R . .
H2B_1 H 0.6663 0.1668 0.3113 0.149 Uiso 1 1 calc R . .
C3_1 C 0.7751(11) 0.2466(9) 0.3158(9) 0.106(7) Uani 1 1 d D . .
H3A_1 H 0.8030 0.2962 0.3473 0.128 Uiso 1 1 calc R . .
H3B_1 H 0.7431 0.2504 0.2830 0.128 Uiso 1 1 calc R . .
C4_1 C 0.8352(9) 0.2241(9) 0.3016(7) 0.079(5) Uani 1 1 d D . .
H4A_1 H 0.8885 0.2564 0.3316 0.094 Uiso 1 1 calc R . .
H4B_1 H 0.8392 0.2289 0.2659 0.094 Uiso 1 1 calc R . .
C5_1 C 0.8002(11) 0.1393(10) 0.2970(8) 0.101(6) Uani 1 1 d D . .
H5A_1 H 0.7789 0.1054 0.2574 0.121 Uiso 1 1 calc R . .
H5B_1 H 0.8424 0.1317 0.3185 0.121 Uiso 1 1 calc R . .
O1_2 O 0.4765(8) 0.7985(8) 0.2258(5) 0.105(4) Uani 1 1 d D . .
C2_2 C 0.4643(12) 0.8613(11) 0.2494(9) 0.121(7) Uani 1 1 d D . .
H2A_2 H 0.4765 0.8735 0.2900 0.145 Uiso 1 1 calc R . .
H2B_2 H 0.4085 0.8483 0.2311 0.145 Uiso 1 1 calc R . .
C3_2 C 0.5238(14) 0.9316(12) 0.2378(10) 0.153(10) Uani 1 1 d D . .
H3A_2 H 0.4935 0.9482 0.2137 0.184 Uiso 1 1 calc R . .
H3B_2 H 0.5603 0.9750 0.2735 0.184 Uiso 1 1 calc R . .
C4_2 C 0.5725(14) 0.9039(15) 0.2077(12) 0.175(13) Uani 1 1 d D . .
H4A_2 H 0.5604 0.9045 0.1693 0.210 Uiso 1 1 calc R . .
H4B_2 H 0.6304 0.9368 0.2289 0.210 Uiso 1 1 calc R . .
C5_2 C 0.5445(12) 0.8206(13) 0.2062(9) 0.130(9) Uani 1 1 d D . .
H5A_2 H 0.5276 0.7855 0.1677 0.156 Uiso 1 1 calc R . .
H5B_2 H 0.5886 0.8184 0.2309 0.156 Uiso 1 1 calc R . .
O1_3 O 0.6967(17) 0.636(2) 0.5069(8) 0.30(2) Uani 1 1 d D . .
C2_3 C 0.7623(17) 0.6953(19) 0.5000(16) 0.27(3) Uani 1 1 d D . .
H2A_3 H 0.8021 0.6797 0.4956 0.319 Uiso 1 1 calc R . .
H2B_3 H 0.7888 0.7436 0.5326 0.319 Uiso 1 1 calc R . .
C3_3 C 0.722(2) 0.7045(15) 0.4454(13) 0.192(15) Uani 1 1 d D . .
H3A_3 H 0.7584 0.7187 0.4249 0.230 Uiso 1 1 calc R . .
H3B_3 H 0.7055 0.7433 0.4542 0.230 Uiso 1 1 calc R . .
C4_3 C 0.6460(16) 0.6206(17) 0.4100(9) 0.185(12) Uani 1 1 d D . .
H4A_3 H 0.6015 0.6232 0.3861 0.222 Uiso 1 1 calc R . .
H4B_3 H 0.6599 0.5876 0.3862 0.222 Uiso 1 1 calc R . .
C5_3 C 0.6238(15) 0.590(2) 0.4575(12) 0.31(3) Uani 1 1 d D . .
H5A_3 H 0.5801 0.5978 0.4642 0.375 Uiso 1 1 calc R . .
H5B_3 H 0.6075 0.5357 0.4469 0.375 Uiso 1 1 calc R . .
O1_4 O 0.1271(6) 0.5585(5) 0.2843(5) 0.069(3) Uani 1 1 d D . .
C2_4 C 0.0696(10) 0.5805(9) 0.2596(7) 0.091(5) Uani 1 1 d D . .
H2A_4 H 0.0185 0.5350 0.2337 0.110 Uiso 1 1 calc R . .
H2B_4 H 0.0905 0.6135 0.2390 0.110 Uiso 1 1 calc R . .
C3_4 C 0.0584(12) 0.6249(13) 0.3110(11) 0.143(11) Uani 1 1 d D . .
H3A_4 H 0.0472 0.6648 0.3037 0.172 Uiso 1 1 calc R . .
H3B_4 H 0.0143 0.5898 0.3193 0.172 Uiso 1 1 calc R . .
C4_4 C 0.1388(17) 0.6605(13) 0.3598(8) 0.171(12) Uani 1 1 d D . .
H4A_4 H 0.1751 0.7125 0.3631 0.206 Uiso 1 1 calc R . .
H4B_4 H 0.1308 0.6627 0.3957 0.206 Uiso 1 1 calc R . .
C5_4 C 0.1725(10) 0.6072(10) 0.3446(7) 0.107(7) Uani 1 1 d D . .
H5A_4 H 0.2297 0.6373 0.3514 0.128 Uiso 1 1 calc R . .
H5B_4 H 0.1665 0.5752 0.3677 0.128 Uiso 1 1 calc R . .
O1_5 O 0.390(2) 0.819(2) 0.4980(10) 0.299(19) Uani 1 1 d D . .
C2_5 C 0.338(2) 0.7998(16) 0.529(2) 0.32(3) Uani 1 1 d D . .
H2A_5 H 0.3572 0.7812 0.5574 0.380 Uiso 1 1 calc R . .
H2B_5 H 0.2828 0.7613 0.5039 0.380 Uiso 1 1 calc R . .
C3_5 C 0.346(2) 0.8816(19) 0.5571(16) 0.27(2) Uani 1 1 d D . .
H3A_5 H 0.3019 0.8854 0.5346 0.322 Uiso 1 1 calc R . .
H3B_5 H 0.3462 0.8893 0.5954 0.322 Uiso 1 1 calc R . .
C4_5 C 0.429(2) 0.9430(14) 0.5585(17) 0.254(18) Uani 1 1 d D . .
H4A_5 H 0.4207 0.9727 0.5356 0.305 Uiso 1 1 calc R . .
H4B_5 H 0.4647 0.9783 0.5973 0.305 Uiso 1 1 calc R . .
C5_5 C 0.4620(19) 0.893(2) 0.5330(18) 0.31(3) Uani 1 1 d D . .
H5A_5 H 0.4916 0.9146 0.5103 0.376 Uiso 1 1 calc R . .
H5B_5 H 0.4975 0.8871 0.5627 0.376 Uiso 1 1 calc R . .
O1_6 O 0.8563(15) 0.6358(10) 0.2959(9) 0.198(8) Uani 1 1 d D . .
C2_6 C 0.8026(12) 0.6606(15) 0.3133(11) 0.138(9) Uani 1 1 d D . .
H2A_6 H 0.8015 0.6558 0.3495 0.165 Uiso 1 1 calc R . .
H2B_6 H 0.7479 0.6289 0.2850 0.165 Uiso 1 1 calc R . .
C3_6 C 0.836(2) 0.7469(18) 0.3189(13) 0.196(16) Uani 1 1 d D . .
H3A_6 H 0.7959 0.7535 0.2942 0.235 Uiso 1 1 calc R . .
H3B_6 H 0.8528 0.7803 0.3580 0.235 Uiso 1 1 calc R . .
C4_6 C 0.9090(17) 0.7651(13) 0.3006(15) 0.224(19) Uani 1 1 d D . .
H4A_6 H 0.9034 0.7851 0.2701 0.269 Uiso 1 1 calc R . .
H4B_6 H 0.9586 0.8042 0.3325 0.269 Uiso 1 1 calc R . .
C5_6 C 0.9125(16) 0.6917(18) 0.2802(13) 0.189(14) Uani 1 1 d D . .
H5A_6 H 0.8979 0.6733 0.2391 0.227 Uiso 1 1 calc R . .
H5B_6 H 0.9669 0.7007 0.2980 0.227 Uiso 1 1 calc R . .
O1_7 O 0.9024(16) 0.5171(14) 0.1287(9) 0.198(8) Uani 1 1 d D . .
C2_7 C 0.8177(17) 0.4795(15) 0.0994(19) 0.28(3) Uani 1 1 d D . .
H2A_7 H 0.7895 0.4663 0.1251 0.340 Uiso 1 1 calc R . .
H2B_7 H 0.7999 0.4322 0.0681 0.340 Uiso 1 1 calc R . .
C3_7 C 0.7999(17) 0.536(2) 0.0770(10) 0.195(16) Uani 1 1 d D . .
H3A_7 H 0.7458 0.5274 0.0731 0.234 Uiso 1 1 calc R . .
H3B_7 H 0.8068 0.5334 0.0407 0.234 Uiso 1 1 calc R . .
C4_7 C 0.866(2) 0.6133(15) 0.126(2) 0.32(3) Uani 1 1 d D . .
H4A_7 H 0.8514 0.6219 0.1589 0.385 Uiso 1 1 calc R . .
H4B_7 H 0.8770 0.6570 0.1135 0.385 Uiso 1 1 calc R . .
C5_7 C 0.9397(16) 0.5987(14) 0.138(2) 0.37(4) Uani 1 1 d D . .
H5A_7 H 0.9671 0.6098 0.1112 0.444 Uiso 1 1 calc R . .
H5B_7 H 0.9783 0.6302 0.1763 0.444 Uiso 1 1 calc R . .
O1_8 O 0.0822(12) 0.1008(10) 0.4298(8) 0.189(8) Uani 1 1 d D . .
C2_8 C 0.0507(17) 0.0563(17) 0.4607(10) 0.175(13) Uani 1 1 d D . .
H2A_8 H -0.0024 0.0498 0.4581 0.210 Uiso 1 1 calc R . .
H2B_8 H 0.0862 0.0811 0.5006 0.210 Uiso 1 1 calc R . .
C3_8 C 0.0445(18) -0.0227(14) 0.4340(14) 0.193(14) Uani 1 1 d D . .
H3A_8 H -0.0109 -0.0616 0.4093 0.231 Uiso 1 1 calc R . .
H3B_8 H 0.0631 -0.0404 0.4633 0.231 Uiso 1 1 calc R . .
C4_8 C 0.1017(17) -0.0059(12) 0.3987(11) 0.206(18) Uani 1 1 d D . .
H4A_8 H 0.1488 -0.0104 0.4154 0.247 Uiso 1 1 calc R . .
H4B_8 H 0.0729 -0.0423 0.3595 0.247 Uiso 1 1 calc R . .
C5_8 C 0.1281(6) 0.0799(5) 0.4014(4) 0.197(16) Uani 1 1 d D . .
H5A_8 H 0.1858 0.1141 0.4227 0.236 Uiso 1 1 calc R . .
H5B_8 H 0.1150 0.0816 0.3634 0.236 Uiso 1 1 calc R . .
O1_9 O 0.5141(6) 0.2913(5) 0.5013(4) 0.294(11) Uiso 1 1 d RD . .
C2_9 C 0.5812(6) 0.3422(5) 0.4872(4) 0.242(12) Uiso 1 1 d RD . .
C3_9 C 0.4750(6) 0.3113(5) 0.4322(4) 0.136(5) Uiso 1 1 d RD . .
C4_9 C 0.4088(6) 0.2254(5) 0.4272(4) 0.165(5) Uiso 1 1 d RD . .
C5_9 C 0.4438(6) 0.2304(5) 0.4859(4) 0.291(14) Uiso 1 1 d RD . .
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'
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'
H H 0.0000 0.0000 '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'
Na Na 0.0362 0.0249 '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
O1A Sm1 N1 154.4(3) . . ?
O1A Sm1 N2 152.4(4) . . ?
N1 Sm1 N2 40.6(4) . . ?
O1A Sm1 O3A 116.4(3) . . ?
N1 Sm1 O3A 81.1(3) . . ?
N2 Sm1 O3A 82.5(3) . . ?
O1A Sm1 O3C 85.3(3) . . ?
N1 Sm1 O3C 77.5(3) . . ?
N2 Sm1 O3C 78.4(3) . . ?
O3A Sm1 O3C 158.1(3) . . ?
O1A Sm1 O4A 75.4(3) . . ?
N1 Sm1 O4A 89.0(4) . . ?
N2 Sm1 O4A 129.2(3) . . ?
O3A Sm1 O4A 83.7(3) . . ?
O3C Sm1 O4A 100.2(3) . . ?
O1A Sm1 O2A 78.3(3) . . ?
N1 Sm1 O2A 124.9(3) . . ?
N2 Sm1 O2A 85.5(3) . . ?
O3A Sm1 O2A 81.1(3) . . ?
O3C Sm1 O2A 107.6(3) . . ?
O4A Sm1 O2A 139.6(3) . . ?
O1A Sm1 Sm3 126.7(2) . . ?
N1 Sm1 Sm3 40.3(3) . . ?
N2 Sm1 Sm3 40.4(3) . . ?
O3A Sm1 Sm3 116.9(2) . . ?
O3C Sm1 Sm3 41.5(2) . . ?
O4A Sm1 Sm3 109.91(19) . . ?
O2A Sm1 Sm3 110.4(2) . . ?
O1A Sm1 Sm2 162.0(2) . . ?
N1 Sm1 Sm2 40.5(2) . . ?
N2 Sm1 Sm2 40.0(3) . . ?
O3A Sm1 Sm2 45.8(2) . . ?
O3C Sm1 Sm2 112.6(2) . . ?
O4A Sm1 Sm2 101.5(2) . . ?
O2A Sm1 Sm2 94.2(2) . . ?
Sm3 Sm1 Sm2 71.17(6) . . ?
N2 Sm2 O3B 115.7(4) . . ?
N2 Sm2 N1 41.0(4) . . ?
O3B Sm2 N1 113.5(3) . . ?
N2 Sm2 O1B 150.4(3) . . ?
O3B Sm2 O1B 79.7(3) . . ?
N1 Sm2 O1B 157.9(4) . . ?
N2 Sm2 O3A 79.8(3) . . ?
O3B Sm2 O3A 164.5(3) . . ?
N1 Sm2 O3A 77.6(3) . . ?
O1B Sm2 O3A 86.5(3) . . ?
N2 Sm2 O4B 133.8(3) . . ?
O3B Sm2 O4B 72.8(3) . . ?
N1 Sm2 O4B 93.0(3) . . ?
O1B Sm2 O4B 73.5(3) . . ?
O3A Sm2 O4B 96.6(3) . . ?
N2 Sm2 O2B 87.9(4) . . ?
O3B Sm2 O2B 73.0(3) . . ?
N1 Sm2 O2B 127.6(4) . . ?
O1B Sm2 O2B 72.1(3) . . ?
O3A Sm2 O2B 109.5(3) . . ?
O4B Sm2 O2B 134.9(3) . . ?
N2 Sm2 Na1 148.2(3) . . ?
O3B Sm2 Na1 39.6(3) . . ?
N1 Sm2 Na1 149.4(3) . . ?
O1B Sm2 Na1 40.1(3) . . ?
O3A Sm2 Na1 126.2(2) . . ?
O4B Sm2 Na1 67.5(3) . . ?
O2B Sm2 Na1 67.3(3) . . ?
N2 Sm2 Sm1 40.9(3) . . ?
O3B Sm2 Sm1 152.2(2) . . ?
N1 Sm2 Sm1 40.4(2) . . ?
O1B Sm2 Sm1 128.1(2) . . ?
O3A Sm2 Sm1 42.02(19) . . ?
O4B Sm2 Sm1 111.3(2) . . ?
O2B Sm2 Sm1 112.8(3) . . ?
Na1 Sm2 Sm1 168.16(13) . . ?
N2 Sm2 Sm3 26.9(3) . . ?
O3B Sm2 Sm3 98.2(2) . . ?
N1 Sm2 Sm3 27.4(3) . . ?
O1B Sm2 Sm3 174.5(2) . . ?
O3A Sm2 Sm3 96.1(2) . . ?
O4B Sm2 Sm3 110.88(19) . . ?
O2B Sm2 Sm3 102.4(2) . . ?
Na1 Sm2 Sm3 137.68(15) . . ?
Sm1 Sm2 Sm3 54.13(8) . . ?
O1C Sm3 N1 159.1(3) . . ?
O1C Sm3 N2 155.5(4) . . ?
N1 Sm3 N2 41.2(4) . . ?
O1C Sm3 O3C 108.0(3) . . ?
N1 Sm3 O3C 81.5(3) . . ?
N2 Sm3 O3C 83.0(3) . . ?
O1C Sm3 O2C 72.7(3) . . ?
N1 Sm3 O2C 127.8(3) . . ?
N2 Sm3 O2C 87.8(3) . . ?
O3C Sm3 O2C 81.6(3) . . ?
O1C Sm3 O1_4 78.9(3) . . ?
N1 Sm3 O1_4 92.1(4) . . ?
N2 Sm3 O1_4 90.5(4) . . ?
O3C Sm3 O1_4 173.1(3) . . ?
O2C Sm3 O1_4 100.4(3) . . ?
O1C Sm3 O4C 75.5(3) . . ?
N1 Sm3 O4C 88.0(3) . . ?
N2 Sm3 O4C 128.6(3) . . ?
O3C Sm3 O4C 81.2(3) . . ?
O2C Sm3 O4C 136.8(3) . . ?
O1_4 Sm3 O4C 101.4(3) . . ?
O1C Sm3 Sm1 153.2(2) . . ?
N1 Sm3 Sm1 40.8(3) . . ?
N2 Sm3 Sm1 41.4(3) . . ?
O3C Sm3 Sm1 45.3(2) . . ?
O2C Sm3 Sm1 97.0(2) . . ?
O1_4 Sm3 Sm1 127.7(2) . . ?
O4C Sm3 Sm1 98.4(2) . . ?
O1C Sm3 Sm2 152.0(2) . . ?
N1 Sm3 Sm2 27.7(3) . . ?
N2 Sm3 Sm2 26.9(3) . . ?
O3C Sm3 Sm2 100.0(2) . . ?
O2C Sm3 Sm2 110.8(2) . . ?
O1_4 Sm3 Sm2 73.1(2) . . ?
O4C Sm3 Sm2 111.1(2) . . ?
Sm1 Sm3 Sm2 54.70(6) . . ?
O1_2 Na1 O3B 126.9(6) . . ?
O1_2 Na1 O1B 149.2(6) . . ?
O3B Na1 O1B 83.9(4) . . ?
O1_2 Na1 C1B 119.1(6) . . ?
O3B Na1 C1B 114.0(5) . . ?
O1B Na1 C1B 30.1(3) . . ?
O1_2 Na1 C20B 99.7(5) . . ?
O3B Na1 C20B 27.2(3) . . ?
O1B Na1 C20B 111.1(5) . . ?
C1B Na1 C20B 141.2(5) . . ?
O1_2 Na1 C13B 110.1(6) . . ?
O3B Na1 C13B 73.7(4) . . ?
O1B Na1 C13B 74.6(5) . . ?
C1B Na1 C13B 85.0(5) . . ?
C20B Na1 C13B 81.6(5) . . ?
O1_2 Na1 C27B 111.2(6) . . ?
O3B Na1 C27B 73.1(4) . . ?
O1B Na1 C27B 75.7(4) . . ?
C1B Na1 C27B 84.6(5) . . ?
C20B Na1 C27B 81.1(5) . . ?
C13B Na1 C27B 137.2(5) . . ?
O1_2 Na1 C5_2 24.9(5) . . ?
O3B Na1 C5_2 151.7(5) . . ?
O1B Na1 C5_2 124.4(5) . . ?
C1B Na1 C5_2 94.2(5) . . ?
C20B Na1 C5_2 124.5(5) . . ?
C13B Na1 C5_2 112.0(6) . . ?
C27B Na1 C5_2 110.1(6) . . ?
O1_2 Na1 C26B 100.7(6) . . ?
O3B Na1 C26B 98.6(4) . . ?
O1B Na1 C26B 72.0(4) . . ?
C1B Na1 C26B 68.1(4) . . ?
C20B Na1 C26B 106.7(5) . . ?
C13B Na1 C26B 146.4(5) . . ?
C27B Na1 C26B 26.2(3) . . ?
C5_2 Na1 C26B 90.5(5) . . ?
O1_2 Na1 Sm2 168.5(5) . . ?
O3B Na1 Sm2 41.6(3) . . ?
O1B Na1 Sm2 42.3(3) . . ?
C1B Na1 Sm2 72.4(3) . . ?
C20B Na1 Sm2 68.8(3) . . ?
C13B Na1 Sm2 68.8(3) . . ?
C27B Na1 Sm2 68.5(3) . . ?
C5_2 Na1 Sm2 166.6(4) . . ?
C26B Na1 Sm2 83.7(3) . . ?
N2 N1 Sm3 69.4(6) . . ?
N2 N1 Sm1 70.5(5) . . ?
Sm3 N1 Sm1 98.9(4) . . ?
N2 N1 Sm2 68.7(5) . . ?
Sm3 N1 Sm2 124.9(5) . . ?
Sm1 N1 Sm2 99.1(4) . . ?
N1 N2 Sm3 69.4(5) . . ?
N1 N2 Sm2 70.4(5) . . ?
Sm3 N2 Sm2 126.2(5) . . ?
N1 N2 Sm1 68.9(5) . . ?
Sm3 N2 Sm1 98.2(4) . . ?
Sm2 N2 Sm1 99.1(4) . . ?
O1C C1C C2C 121.9(11) . . ?
O1C C1C C6C 118.4(12) . . ?
C2C C1C C6C 119.7(11) . . ?
C3C C2C C1C 119.8(12) . . ?
C3C C2C C7C 121.2(13) . . ?
C1C C2C C7C 118.9(11) . . ?
C2C C3C C4C 122.3(14) . . ?
C5C C4C C3C 116.2(12) . . ?
C5C C4C C29C 122.6(13) . . ?
C3C C4C C29C 121.3(14) . . ?
C4C C5C C6C 124.5(13) . . ?
C5C C6C C1C 117.4(13) . . ?
C5C C6C C28C 121.1(12) . . ?
C1C C6C C28C 121.5(11) . . ?
C1C O1C Sm3 177.5(8) . . ?
C2C C7C C8C 115.5(11) . . ?
C9C C8C C13C 119.1(12) . . ?
C9C C8C C7C 118.0(12) . . ?
C13C C8C C7C 122.8(12) . . ?
C8C C9C C10C 121.4(12) . . ?
C11C C10C C9C 115.8(12) . . ?
C11C C10C C33C 121.1(12) . . ?
C9C C10C C33C 123.2(12) . . ?
C12C C11C C10C 123.8(12) . . ?
C11C C12C C13C 118.6(12) . . ?
C11C C12C C14C 119.6(11) . . ?
C13C C12C C14C 121.8(12) . . ?
C8C C13C C12C 120.7(12) . . ?
C8C C13C O2C 120.3(12) . . ?
C12C C13C O2C 118.9(11) . . ?
C13C O2C C45C 111.3(10) . . ?
C13C O2C Sm3 128.5(7) . . ?
C45C O2C Sm3 120.1(7) . . ?
C12C C14C C15C 111.3(10) . . ?
C16C C15C C20C 119.0(12) . . ?
C16C C15C C14C 122.9(13) . . ?
C20C C15C C14C 117.9(11) . . ?
C15C C16C C17C 126.0(13) . . ?
C16C C17C C18C 113.8(12) . . ?
C16C C17C C37C 122.9(13) . . ?
C18C C17C C37C 123.1(13) . . ?
C17C C18C C19C 124.1(13) . . ?
C20C C19C C18C 118.6(13) . . ?
C20C C19C C21C 120.2(12) . . ?
C18C C19C C21C 121.1(13) . . ?
O3C C20C C19C 119.9(12) . . ?
O3C C20C C15C 121.2(11) . . ?
C19C C20C C15C 118.6(12) . . ?
C20C O3C Sm3 143.5(8) . . ?
C20C O3C Sm1 123.2(8) . . ?
Sm3 O3C Sm1 93.2(3) . . ?
C19C C21C C22C 111.2(11) . . ?
C27C C22C C23C 118.0(12) . . ?
C27C C22C C21C 122.2(11) . . ?
C23C C22C C21C 119.7(12) . . ?
C24C C23C C22C 123.5(13) . . ?
C23C C24C C25C 116.6(12) . . ?
C23C C24C C41C 120.5(13) . . ?
C25C C24C C41C 122.9(12) . . ?
C26C C25C C24C 123.7(12) . . ?
C25C C26C C27C 116.3(12) . . ?
C25C C26C C28C 120.3(12) . . ?
C27C C26C C28C 123.3(12) . . ?
C22C C27C O4C 120.4(11) . . ?
C22C C27C C26C 121.3(11) . . ?
O4C C27C C26C 118.4(11) . . ?
C27C O4C C46C 113.6(9) . . ?
C27C O4C Sm3 124.5(7) . . ?
C46C O4C Sm3 122.0(7) . . ?
C26C C28C C6C 112.3(11) . . ?
C31C C29C C30C 111.7(17) . . ?
C31C C29C C4C 114.3(13) . . ?
C30C C29C C4C 108.3(13) . . ?
C31C C29C C32C 110.3(15) . . ?
C30C C29C C32C 104.2(16) . . ?
C4C C29C C32C 107.5(12) . . ?
C34C C33C C36C 106.7(12) . . ?
C34C C33C C35C 110.4(12) . . ?
C36C C33C C35C 107.8(12) . . ?
C34C C33C C10C 112.0(11) . . ?
C36C C33C C10C 110.8(11) . . ?
C35C C33C C10C 109.1(12) . . ?
C39C C37C C38C 108.0(15) . . ?
C39C C37C C17C 113.2(14) . . ?
C38C C37C C17C 111.5(14) . . ?
C39C C37C C40C 111.9(17) . . ?
C38C C37C C40C 105.8(15) . . ?
C17C C37C C40C 106.3(12) . . ?
C44C C41C C43C 108.4(18) . . ?
C44C C41C C42C 107.1(18) . . ?
C43C C41C C42C 108.0(16) . . ?
C44C C41C C24C 109.5(14) . . ?
C43C C41C C24C 112.5(14) . . ?
C42C C41C C24C 111.2(12) . . ?
O1B C1B C6B 122.9(11) . . ?
O1B C1B C2B 118.0(13) . . ?
C6B C1B C2B 119.1(11) . . ?
O1B C1B Na1 58.5(6) . . ?
C6B C1B Na1 104.8(9) . . ?
C2B C1B Na1 105.5(9) . . ?
C3B C2B C1B 119.5(14) . . ?
C3B C2B C7B 120.8(13) . . ?
C1B C2B C7B 119.6(12) . . ?
C4B C3B C2B 121.8(13) . . ?
C3B C4B C5B 116.0(12) . . ?
C3B C4B C29B 120.4(13) . . ?
C5B C4B C29B 123.6(14) . . ?
C6B C5B C4B 123.3(15) . . ?
C1B C6B C5B 120.2(13) . . ?
C1B C6B C28B 117.2(11) . . ?
C5B C6B C28B 122.7(13) . . ?
C1B O1B Na1 91.3(7) . . ?
C1B O1B Sm2 170.8(8) . . ?
Na1 O1B Sm2 97.6(4) . . ?
C2B C7B C8B 114.7(12) . . ?
C13B C8B C9B 116.3(14) . . ?
C13B C8B C7B 124.4(13) . . ?
C9B C8B C7B 119.2(14) . . ?
C10B C9B C8B 122.0(14) . . ?
C11B C10B C9B 117.9(14) . . ?
C11B C10B C33B 124.2(15) . . ?
C9B C10B C33B 117.9(14) . . ?
C10B C11B C12B 122.5(15) . . ?
C13B C12B C11B 117.2(14) . . ?
C13B C12B C14B 124.4(14) . . ?
C11B C12B C14B 118.4(15) . . ?
C12B C13B C8B 123.3(13) . . ?
C12B C13B O2B 118.3(12) . . ?
C8B C13B O2B 118.3(13) . . ?
C12B C13B Na1 87.3(9) . . ?
C8B C13B Na1 85.6(9) . . ?
O2B C13B Na1 98.0(8) . . ?
C13B O2B C45B 112.5(11) . . ?
C13B O2B Sm2 125.8(8) . . ?
C45B O2B Sm2 121.6(8) . . ?
C15B C14B C12B 114.5(13) . . ?
C16B C15B C20B 116.8(16) . . ?
C16B C15B C14B 123.4(16) . . ?
C20B C15B C14B 119.7(14) . . ?
C17B C16B C15B 123.8(16) . . ?
C16B C17B C18B 117.9(14) . . ?
C16B C17B C37B 122.8(16) . . ?
C18B C17B C37B 119.3(17) . . ?
C17B C18B C19B 123.2(15) . . ?
C18B C19B C20B 116.8(15) . . ?
C18B C19B C21B 124.9(14) . . ?
C20B C19B C21B 118.1(13) . . ?
O3B C20B C19B 119.8(16) . . ?
O3B C20B C15B 118.7(15) . . ?
C19B C20B C15B 121.5(14) . . ?
O3B C20B Na1 50.1(6) . . ?
C19B C20B Na1 108.0(10) . . ?
C15B C20B Na1 107.6(10) . . ?
C20B O3B Na1 102.7(8) . . ?
C20B O3B Sm2 158.5(8) . . ?
Na1 O3B Sm2 98.8(4) . . ?
C19B C21B C22B 116.2(11) . . ?
C23B C22B C27B 116.6(12) . . ?
C23B C22B C21B 120.6(12) . . ?
C27B C22B C21B 122.8(13) . . ?
C24B C23B C22B 123.7(13) . . ?
C25B C24B C23B 115.7(13) . . ?
C25B C24B C41B 122.8(14) . . ?
C23B C24B C41B 121.2(13) . . ?
C24B C25B C26B 124.3(14) . . ?
C27B C26B C25B 118.2(13) . . ?
C27B C26B C28B 122.2(13) . . ?
C25B C26B C28B 119.6(12) . . ?
C27B C26B Na1 69.5(8) . . ?
C25B C26B Na1 102.4(9) . . ?
C28B C26B Na1 97.1(8) . . ?
C26B C27B C22B 120.8(13) . . ?
C26B C27B O4B 120.2(12) . . ?
C22B C27B O4B 119.0(11) . . ?
C26B C27B Na1 84.3(8) . . ?
C22B C27B Na1 88.9(8) . . ?
O4B C27B Na1 98.3(8) . . ?
C46B O4B C27B 113.4(10) . . ?
C46B O4B Sm2 119.5(8) . . ?
C27B O4B Sm2 125.5(7) . . ?
C6B C28B C26B 111.7(11) . . ?
C4B C29B C30B 109.6(10) . . ?
C4B C29B C32B 112.3(10) . . ?
C30B C29B C32B 108.9(8) . . ?
C4B C29B C31B 109.1(10) . . ?
C30B C29B C31B 108.5(7) . . ?
C32B C29B C31B 108.3(8) . . ?
C34B C33B C35B 108.9(8) . . ?
C34B C33B C36B 108.7(8) . . ?
C35B C33B C36B 108.4(8) . . ?
C34B C33B C10B 106.4(11) . . ?
C35B C33B C10B 111.5(12) . . ?
C36B C33B C10B 112.9(12) . . ?
C39B C37B C17B 111.3(14) . . ?
C39B C37B C38B 111.0(9) . . ?
C17B C37B C38B 108.9(13) . . ?
C39B C37B C40B 110.8(9) . . ?
C17B C37B C40B 105.7(15) . . ?
C38B C37B C40B 108.9(9) . . ?
C43B C41B C24B 110.7(12) . . ?
C43B C41B C44B 109.3(8) . . ?
C24B C41B C44B 112.5(12) . . ?
C43B C41B C42B 109.4(8) . . ?
C24B C41B C42B 106.8(11) . . ?
C44B C41B C42B 108.0(8) . . ?
O1A C1A C2A 122.1(14) . . ?
O1A C1A C6A 122.1(13) . . ?
C2A C1A C6A 115.8(13) . . ?
C3A C2A C1A 122.1(15) . . ?
C3A C2A C7A 121.8(14) . . ?
C1A C2A C7A 115.7(12) . . ?
C2A C3A C4A 122.3(15) . . ?
C3A C4A C5A 115.1(14) . . ?
C3A C4A C29A 120.9(15) . . ?
C5A C4A C29A 123.8(16) . . ?
C6A C5A C4A 123.4(15) . . ?
C5A C6A C1A 121.3(14) . . ?
C5A C6A C28A 123.1(14) . . ?
C1A C6A C28A 115.3(12) . . ?
C1A O1A Sm1 178.0(10) . . ?
C2A C7A C8A 111.1(12) . . ?
C13A C8A C9A 116.1(12) . . ?
C13A C8A C7A 125.3(12) . . ?
C9A C8A C7A 118.4(12) . . ?
C10A C9A C8A 123.1(13) . . ?
C9A C10A C11A 118.0(12) . . ?
C9A C10A C33A 122.8(13) . . ?
C11A C10A C33A 119.2(12) . . ?
C12A C11A C10A 122.0(12) . . ?
C11A C12A C13A 117.7(13) . . ?
C11A C12A C14A 118.5(12) . . ?
C13A C12A C14A 123.3(12) . . ?
C12A C13A O2A 118.3(12) . . ?
C12A C13A C8A 123.0(12) . . ?
O2A C13A C8A 118.7(11) . . ?
C45A O2A C13A 114.6(9) . . ?
C45A O2A Sm1 131.4(7) . . ?
C13A O2A Sm1 113.9(7) . . ?
C15A C14A C12A 109.8(11) . . ?
C20A C15A C16A 117.6(13) . . ?
C20A C15A C14A 119.7(12) . . ?
C16A C15A C14A 121.6(12) . . ?
C17A C16A C15A 123.1(12) . . ?
C16A C17A C18A 115.1(12) . . ?
C16A C17A C37A 123.9(12) . . ?
C18A C17A C37A 121.1(12) . . ?
C17A C18A C19A 125.9(13) . . ?
C20A C19A C18A 115.0(11) . . ?
C20A C19A C21A 122.8(12) . . ?
C18A C19A C21A 121.7(12) . . ?
O3A C20A C15A 119.1(13) . . ?
O3A C20A C19A 117.8(11) . . ?
C15A C20A C19A 123.0(12) . . ?
C20A O3A Sm1 146.2(7) . . ?
C20A O3A Sm2 121.6(7) . . ?
Sm1 O3A Sm2 92.2(3) . . ?
C19A C21A C22A 111.2(10) . . ?
C23A C22A C27A 117.0(12) . . ?
C23A C22A C21A 120.3(12) . . ?
C27A C22A C21A 122.7(13) . . ?
C22A C23A C24A 122.3(13) . . ?
C25A C24A C23A 117.5(13) . . ?
C25A C24A C41A 119.9(12) . . ?
C23A C24A C41A 122.7(12) . . ?
C24A C25A C26A 122.8(13) . . ?
C25A C26A C27A 117.4(12) . . ?
C25A C26A C28A 116.7(12) . . ?
C27A C26A C28A 125.8(12) . . ?
O4A C27A C26A 119.2(12) . . ?
O4A C27A C22A 118.0(12) . . ?
C26A C27A C22A 122.8(12) . . ?
C27A O4A C46A 112.4(10) . . ?
C27A O4A Sm1 118.3(7) . . ?
C46A O4A Sm1 128.8(7) . . ?
C6A C28A C26A 112.1(11) . . ?
C4A C29A C31A 105.8(12) . . ?
C4A C29A C32A 109.8(13) . . ?
C31A C29A C32A 110.9(8) . . ?
C4A C29A C30A 111.5(12) . . ?
C31A C29A C30A 110.5(9) . . ?
C32A C29A C30A 108.4(8) . . ?
C10A C33A C36A 109.7(11) . . ?
C10A C33A C35A 108.1(11) . . ?
C36A C33A C35A 109.6(8) . . ?
C10A C33A C34A 111.2(10) . . ?
C36A C33A C34A 109.9(8) . . ?
C35A C33A C34A 108.3(8) . . ?
C17A C37A C38A 110.2(9) . . ?
C17A C37A C39A 108.6(9) . . ?
C38A C37A C39A 109.0(7) . . ?
C17A C37A C40A 111.7(10) . . ?
C38A C37A C40A 108.9(7) . . ?
C39A C37A C40A 108.4(7) . . ?
C24A C41A C42A 110.9(11) . . ?
C24A C41A C43A 108.3(11) . . ?
C42A C41A C43A 109.0(8) . . ?
C24A C41A C44A 110.6(10) . . ?
C42A C41A C44A 109.3(8) . . ?
C43A C41A C44A 108.8(8) . . ?
C2_1 O1_1 C5_1 109.5(11) . . ?
O1_1 C2_1 C3_1 110.7(12) . . ?
C2_1 C3_1 C4_1 105.7(11) . . ?
C3_1 C4_1 C5_1 104.0(10) . . ?
O1_1 C5_1 C4_1 108.3(11) . . ?
C2_2 O1_2 C5_2 113.7(13) . . ?
C2_2 O1_2 Na1 127.6(11) . . ?
C5_2 O1_2 Na1 118.7(12) . . ?
O1_2 C2_2 C3_2 105.8(13) . . ?
C4_2 C3_2 C2_2 107.3(14) . . ?
C5_2 C4_2 C3_2 104.7(14) . . ?
O1_2 C5_2 C4_2 107.6(13) . . ?
O1_2 C5_2 Na1 36.4(8) . . ?
C4_2 C5_2 Na1 143.6(11) . . ?
C5_3 O1_3 C2_3 115.4(16) . . ?
O1_3 C2_3 C3_3 104.4(18) . . ?
C2_3 C3_3 C4_3 102.7(17) . . ?
C5_3 C4_3 C3_3 103.1(16) . . ?
O1_3 C5_3 C4_3 104.4(15) . . ?
C2_4 O1_4 C5_4 110.3(10) . . ?
C2_4 O1_4 Sm3 122.3(9) . . ?
C5_4 O1_4 Sm3 110.8(9) . . ?
O1_4 C2_4 C3_4 104.7(12) . . ?
C4_4 C3_4 C2_4 104.3(12) . . ?
C5_4 C4_4 C3_4 104.7(13) . . ?
O1_4 C5_4 C4_4 107.5(12) . . ?
C2_5 O1_5 C5_5 109(2) . . ?
O1_5 C2_5 C3_5 99.8(18) . . ?
C4_5 C3_5 C2_5 106.2(17) . . ?
C5_5 C4_5 C3_5 102.4(17) . . ?
O1_5 C5_5 C4_5 103(2) . . ?
C5_6 O1_6 C2_6 112.0(15) . . ?
O1_6 C2_6 C3_6 107.0(14) . . ?
C4_6 C3_6 C2_6 104.2(14) . . ?
C5_6 C4_6 C3_6 108.3(15) . . ?
O1_6 C5_6 C4_6 106.9(15) . . ?
C2_7 O1_7 C5_7 111.0(16) . . ?
O1_7 C2_7 C3_7 106.9(17) . . ?
C2_7 C3_7 C4_7 99.5(18) . . ?
C3_7 C4_7 C5_7 101.1(18) . . ?
O1_7 C5_7 C4_7 103.0(19) . . ?
C2_8 O1_8 C5_8 116.3(14) . . ?
O1_8 C2_8 C3_8 106.2(15) . . ?
C2_8 C3_8 C4_8 103.8(14) . . ?
C5_8 C4_8 C3_8 105.7(12) . . ?
O1_8 C5_8 C4_8 103.3(12) . . ?
C5_9 O1_9 C2_9 150.8 . . ?
O1_9 C2_9 C3_9 68.4 . . ?
C4_9 C3_9 C2_9 108.9 . . ?
C5_9 C4_9 C3_9 99.0 . . ?
O1_9 C5_9 C4_9 98.2 . . ?
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
Sm1 O1A 2.275(9) . ?
Sm1 N1 2.317(10) . ?
Sm1 N2 2.340(11) . ?
Sm1 O3A 2.363(9) . ?
Sm1 O3C 2.495(8) . ?
Sm1 O4A 2.582(9) . ?
Sm1 O2A 2.630(9) . ?
Sm1 Sm3 3.503(3) . ?
Sm1 Sm2 3.528(4) . ?
Sm2 N2 2.295(11) . ?
Sm2 O3B 2.323(9) . ?
Sm2 N1 2.320(10) . ?
Sm2 O1B 2.350(9) . ?
Sm2 O3A 2.530(9) . ?
Sm2 O4B 2.589(10) . ?
Sm2 O2B 2.609(9) . ?
Sm2 Na1 3.460(8) . ?
Sm2 Sm3 4.091(4) . ?
Sm3 O1C 2.282(9) . ?
Sm3 N1 2.294(11) . ?
Sm3 N2 2.293(10) . ?
Sm3 O3C 2.324(8) . ?
Sm3 O2C 2.543(10) . ?
Sm3 O1_4 2.565(9) . ?
Sm3 O4C 2.585(8) . ?
Na1 O1_2 2.062(15) . ?
Na1 O3B 2.233(12) . ?
Na1 O1B 2.248(11) . ?
Na1 C1B 2.635(15) . ?
Na1 C20B 2.840(16) . ?
Na1 C13B 2.933(17) . ?
Na1 C27B 2.923(15) . ?
Na1 C5_2 3.05(2) . ?
Na1 C26B 3.105(17) . ?
N1 N2 1.615(15) . ?
C1C O1C 1.330(14) . ?
C1C C2C 1.387(17) . ?
C1C C6C 1.425(17) . ?
C2C C3C 1.401(17) . ?
C2C C7C 1.522(17) . ?
C3C C4C 1.401(18) . ?
C4C C5C 1.378(18) . ?
C4C C29C 1.544(18) . ?
C5C C6C 1.401(17) . ?
C6C C28C 1.528(18) . ?
C7C C8C 1.559(17) . ?
C8C C9C 1.396(17) . ?
C8C C13C 1.398(17) . ?
C9C C10C 1.461(18) . ?
C10C C11C 1.399(17) . ?
C10C C33C 1.553(18) . ?
C11C C12C 1.380(17) . ?
C12C C13C 1.422(17) . ?
C12C C14C 1.539(17) . ?
C13C O2C 1.414(15) . ?
O2C C45C 1.484(14) . ?
C14C C15C 1.522(18) . ?
C15C C16C 1.383(17) . ?
C15C C20C 1.429(18) . ?
C16C C17C 1.396(18) . ?
C17C C18C 1.410(19) . ?
C17C C37C 1.558(19) . ?
C18C C19C 1.429(18) . ?
C19C C20C 1.417(18) . ?
C19C C21C 1.511(19) . ?
C20C O3C 1.347(14) . ?
C21C C22C 1.539(17) . ?
C22C C27C 1.399(17) . ?
C22C C23C 1.405(17) . ?
C23C C24C 1.369(17) . ?
C24C C25C 1.413(18) . ?
C24C C41C 1.539(18) . ?
C25C C26C 1.403(17) . ?
C26C C27C 1.424(17) . ?
C26C C28C 1.511(18) . ?
C27C O4C 1.426(14) . ?
O4C C46C 1.438(15) . ?
C29C C31C 1.44(2) . ?
C29C C30C 1.55(2) . ?
C29C C32C 1.56(2) . ?
C33C C34C 1.563(19) . ?
C33C C36C 1.566(18) . ?
C33C C35C 1.553(19) . ?
C37C C39C 1.48(2) . ?
C37C C38C 1.49(2) . ?
C37C C40C 1.57(2) . ?
C41C C44C 1.48(3) . ?
C41C C43C 1.47(2) . ?
C41C C42C 1.52(2) . ?
C1B O1B 1.323(14) . ?
C1B C6B 1.377(18) . ?
C1B C2B 1.417(18) . ?
C2B C3B 1.411(18) . ?
C2B C7B 1.52(2) . ?
C3B C4B 1.398(19) . ?
C4B C5B 1.412(19) . ?
C4B C29B 1.552(17) . ?
C5B C6B 1.379(17) . ?
C6B C28B 1.529(18) . ?
C7B C8B 1.514(19) . ?
C8B C13B 1.390(18) . ?
C8B C9B 1.418(19) . ?
C9B C10B 1.44(2) . ?
C10B C11B 1.348(19) . ?
C10B C33B 1.583(19) . ?
C11B C12B 1.43(2) . ?
C12B C13B 1.391(19) . ?
C12B C14B 1.52(2) . ?
C13B O2B 1.432(15) . ?
O2B C45B 1.449(16) . ?
C14B C15B 1.49(2) . ?
C15B C16B 1.42(2) . ?
C15B C20B 1.44(2) . ?
C16B C17B 1.36(2) . ?
C17B C18B 1.41(2) . ?
C17B C37B 1.56(2) . ?
C18B C19B 1.43(2) . ?
C19B C20B 1.41(2) . ?
C19B C21B 1.50(2) . ?
C20B O3B 1.331(16) . ?
C21B C22B 1.508(19) . ?
C22B C23B 1.409(18) . ?
C22B C27B 1.406(18) . ?
C23B C24B 1.387(19) . ?
C24B C25B 1.360(18) . ?
C24B C41B 1.579(19) . ?
C25B C26B 1.392(18) . ?
C26B C27B 1.379(18) . ?
C26B C28B 1.585(18) . ?
C27B O4B 1.438(15) . ?
O4B C46B 1.428(15) . ?
C29B C30B 1.566(9) . ?
C29B C32B 1.573(9) . ?
C29B C31B 1.576(9) . ?
C33B C34B 1.562(10) . ?
C33B C35B 1.568(9) . ?
C33B C36B 1.578(9) . ?
C37B C39B 1.544(10) . ?
C37B C38B 1.562(10) . ?
C37B C40B 1.568(10) . ?
C41B C43B 1.558(9) . ?
C41B C44B 1.572(9) . ?
C41B C42B 1.571(9) . ?
C1A O1A 1.292(15) . ?
C1A C2A 1.415(19) . ?
C1A C6A 1.420(19) . ?
C2A C3A 1.41(2) . ?
C2A C7A 1.53(2) . ?
C3A C4A 1.40(2) . ?
C4A C5A 1.42(2) . ?
C4A C29A 1.52(2) . ?
C5A C6A 1.391(18) . ?
C6A C28A 1.524(19) . ?
C7A C8A 1.512(18) . ?
C8A C13A 1.408(17) . ?
C8A C9A 1.407(18) . ?
C9A C10A 1.364(18) . ?
C10A C11A 1.407(19) . ?
C10A C33A 1.547(17) . ?
C11A C12A 1.388(17) . ?
C12A C13A 1.380(17) . ?
C12A C14A 1.601(18) . ?
C13A O2A 1.414(14) . ?
O2A C45A 1.407(16) . ?
C14A C15A 1.497(19) . ?
C15A C20A 1.384(17) . ?
C15A C16A 1.449(17) . ?
C16A C17A 1.398(18) . ?
C17A C18A 1.388(17) . ?
C17A C37A 1.520(17) . ?
C18A C19A 1.438(17) . ?
C19A C20A 1.410(18) . ?
C19A C21A 1.486(16) . ?
C20A O3A 1.369(14) . ?
C21A C22A 1.544(17) . ?
C22A C23A 1.396(18) . ?
C22A C27A 1.414(18) . ?
C23A C24A 1.408(18) . ?
C24A C25A 1.403(19) . ?
C24A C41A 1.526(18) . ?
C25A C26A 1.390(18) . ?
C26A C27A 1.395(18) . ?
C26A C28A 1.545(18) . ?
C27A O4A 1.418(15) . ?
O4A C46A 1.455(14) . ?
C29A C31A 1.546(9) . ?
C29A C32A 1.568(10) . ?
C29A C30A 1.571(9) . ?
C33A C36A 1.562(10) . ?
C33A C35A 1.567(9) . ?
C33A C34A 1.569(9) . ?
C37A C38A 1.569(9) . ?
C37A C39A 1.573(9) . ?
C37A C40A 1.574(9) . ?
C41A C42A 1.563(10) . ?
C41A C43A 1.571(9) . ?
C41A C44A 1.571(9) . ?
O1_1 C2_1 1.396(14) . ?
O1_1 C5_1 1.425(14) . ?
C2_1 C3_1 1.480(15) . ?
C3_1 C4_1 1.508(15) . ?
C4_1 C5_1 1.533(15) . ?
O1_2 C2_2 1.420(15) . ?
O1_2 C5_2 1.462(15) . ?
C2_2 C3_2 1.569(17) . ?
C3_2 C4_2 1.553(17) . ?
C4_2 C5_2 1.537(17) . ?
O1_3 C5_3 1.427(18) . ?
O1_3 C2_3 1.428(19) . ?
C2_3 C3_3 1.542(19) . ?
C3_3 C4_3 1.584(18) . ?
C4_3 C5_3 1.565(17) . ?
O1_4 C2_4 1.441(14) . ?
O1_4 C5_4 1.458(14) . ?
C2_4 C3_4 1.540(16) . ?
C3_4 C4_4 1.516(17) . ?
C4_4 C5_4 1.507(16) . ?
O1_5 C2_5 1.418(19) . ?
O1_5 C5_5 1.437(19) . ?
C2_5 C3_5 1.579(19) . ?
C3_5 C4_5 1.556(19) . ?
C4_5 C5_5 1.531(19) . ?
O1_6 C5_6 1.429(16) . ?
O1_6 C2_6 1.447(16) . ?
C2_6 C3_6 1.556(17) . ?
C3_6 C4_6 1.525(18) . ?
C4_6 C5_6 1.502(18) . ?
O1_7 C2_7 1.412(18) . ?
O1_7 C5_7 1.445(18) . ?
C2_7 C3_7 1.523(19) . ?
C3_7 C4_7 1.544(19) . ?
C4_7 C5_7 1.557(19) . ?
O1_8 C2_8 1.390(16) . ?
O1_8 C5_8 1.413(14) . ?
C2_8 C3_8 1.538(18) . ?
C3_8 C4_8 1.578(18) . ?
C4_8 C5_8 1.583(18) . ?
O1_9 C5_9 1.2976 . ?
O1_9 C2_9 1.4783 . ?
C2_9 C3_9 1.9628 . ?
C3_9 C4_9 1.6390 . ?
C4_9 C5_9 1.4761 . ?
