#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227437.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_2227437
loop_
_publ_author_name
'Liu, Jia-Lu'
'Li, Hua-Qiong'
'Zhao, Guo-Liang'
_publ_section_title
;
 Tetrakis[μ-2-(3,4-dimethoxyphenyl)acetato]-κ⁴O:O';κ³O,O':O;κ³O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-κ²O,O'](1,10-phenanthroline-κ²N,N')samarium(III)}
;
_journal_coeditor_code           FK2022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536810037153
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sm2 (C10 H11 O4)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C84 H82 N4 O24 Sm2'
_chemical_formula_sum            'C84 H82 N4 O24 Sm2'
_chemical_formula_weight         1832.26
_chemical_name_systematic
;
Tetrakis[μ-2-(3,4-dimethoxyphenyl)acetato]-κ⁴O:O';
κ³O,O':O;κ³O:O,O'-
bis{[2-(3,4-dimethoxyphenyl)acetato-κ²O,O'](1,10-
phenanthroline-κ²N,N')samarium(III)}
;
_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                90.6410(10)
_cell_angle_beta                 103.4920(10)
_cell_angle_gamma                116.6480(10)
_cell_formula_units_Z            1
_cell_length_a                   12.36960(10)
_cell_length_b                   12.43440(10)
_cell_length_c                   14.74670(10)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.43
_cell_volume                     1953.71(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30687
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  .874
_exptl_absorpt_correction_T_min  .757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          .353
_exptl_crystal_size_mid          .148
_exptl_crystal_size_min          .086
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                7540
_reflns_number_total             9023
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2227437
_cod_database_fobs_code          2227437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm1 -0.181987(12) 0.388581(13) 0.966794(9) 0.03674(7) Uani d . 1 . .
N N1 -0.3981(3) 0.3465(3) 0.9898(2) 0.0492(6) Uani d . 1 . .
O O1 -0.2349(3) -0.0181(3) 1.4333(2) 0.0785(9) Uani d . 1 . .
C C1 -0.3117(6) -0.0058(5) 1.4856(3) 0.0959(16) Uani d . 1 . .
H H1A -0.2851 -0.0180 1.5495 0.144 Uiso calc R 1 . .
H H1B -0.3974 -0.0651 1.4584 0.144 Uiso calc R 1 . .
H H1C -0.3049 0.0742 1.4846 0.144 Uiso calc R 1 . .
N N2 -0.3687(2) 0.3332(2) 0.81292(19) 0.0438(6) Uani d . 1 . .
C C2 -0.2610(4) -0.0030(3) 1.3402(3) 0.0565(9) Uani d . 1 . .
O O2 -0.1033(3) -0.0586(3) 1.3409(2) 0.0763(8) Uani d . 1 . .
O O3 -0.2346(2) 0.24081(19) 1.08276(15) 0.0456(5) Uani d . 1 . .
C C3 -0.3491(4) 0.0293(4) 1.2953(3) 0.0646(10) Uani d . 1 . .
H H3A -0.3960 0.0460 1.3289 0.078 Uiso calc R 1 . .
O O4 -0.2685(3) 0.1685(2) 0.93737(15) 0.0560(6) Uani d . 1 . .
C C4 -0.3697(4) 0.0374(4) 1.1995(3) 0.0603(9) Uani d . 1 . .
H H4A -0.4309 0.0585 1.1693 0.072 Uiso calc R 1 . .
O O5 -0.3659(2) 0.9419(2) 0.69521(16) 0.0506(6) Uani d . 1 . .
C C5 -0.3001(3) 0.0143(3) 1.1488(2) 0.0496(8) Uani d . 1 . .
O O6 -0.3882(3) 0.7370(2) 0.63142(19) 0.0662(8) Uani d . 1 . .
C C6 -0.2089(3) -0.0154(3) 1.1954(2) 0.0513(8) Uani d . 1 . .
H H6A -0.1600 -0.0293 1.1622 0.062 Uiso calc R 1 . .
O O7 -0.01393(19) 0.6002(2) 0.95385(15) 0.0430(5) Uani d . 1 . .
C C7 -0.1884(3) -0.0251(3) 1.2902(3) 0.0537(8) Uani d . 1 . .
O O8 -0.20791(19) 0.5702(2) 0.91159(16) 0.0454(5) Uani d . 1 . .
C C8 -0.0163(4) -0.0667(5) 1.2970(4) 0.0873(15) Uani d . 1 . .
H H8A 0.0377 -0.0907 1.3399 0.131 Uiso calc R 1 . .
H H8B 0.0332 0.0109 1.2795 0.131 Uiso calc R 1 . .
H H8C -0.0609 -0.1259 1.2418 0.131 Uiso calc R 1 . .
C C9 -0.3203(4) 0.0245(3) 1.0452(3) 0.0583(9) Uani d . 1 . .
H H9A -0.4096 -0.0193 1.0148 0.070 Uiso calc R 1 . .
H H9B -0.2801 -0.0149 1.0191 0.070 Uiso calc R 1 . .
O O9 0.1593(3) 0.3222(3) 1.5044(2) 0.0808(9) Uani d . 1 . .
C C10 -0.2708(3) 0.1535(3) 1.0213(2) 0.0416(7) Uani d . 1 . .
O O10 0.2503(4) 0.5480(3) 1.5625(3) 0.0970(12) Uani d . 1 . .
O O11 -0.1156(2) 0.5174(2) 1.11307(15) 0.0463(5) Uani d . 1 . .
C C11 0.1067(6) 0.1954(5) 1.4761(4) 0.0946(17) Uani d . 1 . .
H H11A 0.1456 0.1608 1.5224 0.142 Uiso calc R 1 . .
H H11B 0.1207 0.1821 1.4166 0.142 Uiso calc R 1 . .
H H11C 0.0181 0.1576 1.4702 0.142 Uiso calc R 1 . .
C C12 0.1146(4) 0.3845(4) 1.4466(3) 0.0630(10) Uani d . 1 . .
C C13 0.0240(4) 0.3342(4) 1.3610(3) 0.0657(10) Uani d . 1 . .
H H13A -0.0094 0.2519 1.3405 0.079 Uiso calc R 1 . .
C C14 -0.0176(4) 0.4051(4) 1.3056(3) 0.0633(10) Uani d . 1 . .
H H14A -0.0782 0.3702 1.2485 0.076 Uiso calc R 1 . .
C C15 0.0310(3) 0.5265(3) 1.3353(2) 0.0483(7) Uani d . 1 . .
C C16 0.1196(4) 0.5780(4) 1.4207(3) 0.0595(9) Uani d . 1 . .
H H16A 0.1510 0.6599 1.4414 0.071 Uiso calc R 1 . .
C C17 0.1624(4) 0.5066(4) 1.4765(3) 0.0631(10) Uani d . 1 . .
C C18 0.2931(6) 0.6660(5) 1.6030(4) 0.108(2) Uani d . 1 . .
H H18A 0.3537 0.6822 1.6622 0.161 Uiso calc R 1 . .
H H18B 0.2238 0.6758 1.6128 0.161 Uiso calc R 1 . .
H H18C 0.3314 0.7218 1.5618 0.161 Uiso calc R 1 . .
C C19 -0.0160(4) 0.6028(4) 1.2739(2) 0.0564(9) Uani d . 1 . .
H H19A -0.1011 0.5814 1.2755 0.068 Uiso calc R 1 . .
H H19B 0.0364 0.6881 1.2984 0.068 Uiso calc R 1 . .
C C20 -0.0131(3) 0.5816(3) 1.1727(2) 0.0437(7) Uani d . 1 . .
C C21 -0.3324(4) 1.0664(3) 0.7158(3) 0.0589(9) Uani d . 1 . .
H H21A -0.3903 1.0856 0.6724 0.088 Uiso calc R 1 . .
H H21B -0.2490 1.1157 0.7099 0.088 Uiso calc R 1 . .
H H21C -0.3351 1.0822 0.7788 0.088 Uiso calc R 1 . .
C C22 -0.2914(3) 0.9014(3) 0.7514(2) 0.0414(6) Uani d . 1 . .
C C23 -0.2108(3) 0.9586(3) 0.8370(2) 0.0523(8) Uani d . 1 . .
H H23A -0.2061 1.0299 0.8624 0.063 Uiso calc R 1 . .
C C24 -0.1356(4) 0.9118(3) 0.8867(3) 0.0580(9) Uani d . 1 . .
H H24A -0.0827 0.9513 0.9458 0.070 Uiso calc R 1 . .
C C25 -0.1372(3) 0.8079(3) 0.8506(2) 0.0461(7) Uani d . 1 . .
C C26 -0.2253(3) 0.7462(3) 0.7652(2) 0.0430(7) Uani d . 1 . .
H H26A -0.2328 0.6729 0.7412 0.052 Uiso calc R 1 . .
C C27 -0.3006(3) 0.7910(3) 0.7161(2) 0.0404(6) Uani d . 1 . .
C C28 -0.4229(5) 0.6147(4) 0.6042(3) 0.0784(14) Uani d . 1 . .
H H28A -0.4842 0.5867 0.5443 0.118 Uiso calc R 1 . .
H H28B -0.4579 0.5666 0.6503 0.118 Uiso calc R 1 . .
H H28C -0.3502 0.6075 0.5996 0.118 Uiso calc R 1 . .
C C29 -0.0443(3) 0.7655(3) 0.8985(3) 0.0548(9) Uani d . 1 . .
H H29A 0.0074 0.8200 0.9563 0.066 Uiso calc R 1 . .
H H29B 0.0104 0.7743 0.8584 0.066 Uiso calc R 1 . .
C C30 -0.0952(3) 0.6370(3) 0.9225(2) 0.0368(6) Uani d . 1 . .
C C31 -0.4152(4) 0.3464(4) 1.0747(3) 0.0639(10) Uani d . 1 . .
H H31A -0.3528 0.3489 1.1255 0.077 Uiso calc R 1 . .
C C32 -0.5237(4) 0.3425(4) 1.0913(4) 0.0748(13) Uani d . 1 . .
H H32A -0.5339 0.3406 1.1519 0.090 Uiso calc R 1 . .
C C33 -0.6140(4) 0.3416(4) 1.0176(4) 0.0772(14) Uani d . 1 . .
H H33A -0.6856 0.3409 1.0279 0.093 Uiso calc R 1 . .
C C34 -0.5995(3) 0.3415(3) 0.9269(3) 0.0621(10) Uani d . 1 . .
C C35 -0.6890(3) 0.3424(4) 0.8447(4) 0.0786(15) Uani d . 1 . .
H H35A -0.7598 0.3461 0.8525 0.094 Uiso calc R 1 . .
C C36 -0.6745(4) 0.3382(4) 0.7580(4) 0.0728(13) Uani d . 1 . .
H H36A -0.7339 0.3402 0.7070 0.087 Uiso calc R 1 . .
C C37 -0.5682(3) 0.3307(3) 0.7439(3) 0.0567(10) Uani d . 1 . .
C C38 -0.5517(4) 0.3200(3) 0.6545(3) 0.0631(10) Uani d . 1 . .
H H38A -0.6130 0.3136 0.6013 0.076 Uiso calc R 1 . .
C C39 -0.4458(4) 0.3189(3) 0.6458(3) 0.0611(9) Uani d . 1 . .
H H39A -0.4329 0.3131 0.5867 0.073 Uiso calc R 1 . .
C C40 -0.3554(3) 0.3268(3) 0.7272(2) 0.0513(8) Uani d . 1 . .
H H40A -0.2822 0.3275 0.7202 0.062 Uiso calc R 1 . .
C C41 -0.4741(3) 0.3349(3) 0.8221(3) 0.0447(7) Uani d . 1 . .
C C42 -0.4901(3) 0.3408(3) 0.9152(3) 0.0484(8) Uani d . 1 . .
O O12 0.0936(2) 0.6289(2) 1.15752(15) 0.0510(5) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Sm1 O12 2_567 2_567 75.89(7) ?
O7 Sm1 O11 2_567 . 75.04(7) ?
O12 Sm1 O11 2_567 . 137.69(8) ?
O7 Sm1 O4 2_567 . 88.68(8) ?
O12 Sm1 O4 2_567 . 79.61(8) ?
O11 Sm1 O4 . . 129.32(7) ?
O7 Sm1 O3 2_567 . 75.96(7) ?
O12 Sm1 O3 2_567 . 124.10(8) ?
O11 Sm1 O3 . . 76.85(7) ?
O4 Sm1 O3 . . 52.55(7) ?
O7 Sm1 O8 2_567 . 123.58(7) ?
O12 Sm1 O8 2_567 . 93.53(8) ?
O11 Sm1 O8 . . 77.97(7) ?
O4 Sm1 O8 . . 144.58(8) ?
O3 Sm1 O8 . . 142.00(7) ?
O7 Sm1 O7 2_567 . 73.80(7) ?
O12 Sm1 O7 2_567 . 71.45(8) ?
O11 Sm1 O7 . . 71.33(7) ?
O4 Sm1 O7 . . 148.95(8) ?
O3 Sm1 O7 . . 140.55(7) ?
O8 Sm1 O7 . . 50.76(6) ?
O7 Sm1 N1 2_567 . 142.48(8) ?
O12 Sm1 N1 2_567 . 138.87(9) ?
O11 Sm1 N1 . . 79.86(8) ?
O4 Sm1 N1 . . 86.07(9) ?
O3 Sm1 N1 . . 71.45(8) ?
O8 Sm1 N1 . . 76.46(8) ?
O7 Sm1 N1 . . 123.34(8) ?
O7 Sm1 N2 2_567 . 151.34(8) ?
O12 Sm1 N2 2_567 . 76.66(8) ?
O11 Sm1 N2 . . 132.54(8) ?
O4 Sm1 N2 . . 78.41(8) ?
O3 Sm1 N2 . . 113.77(8) ?
O8 Sm1 N2 . . 66.22(7) ?
O7 Sm1 N2 . . 104.89(7) ?
N1 Sm1 N2 . . 62.70(9) ?
O7 Sm1 C10 2_567 . 81.44(8) ?
O12 Sm1 C10 2_567 . 102.32(9) ?
O11 Sm1 C10 . . 102.99(9) ?
O4 Sm1 C10 . . 26.38(8) ?
O3 Sm1 C10 . . 26.17(8) ?
O8 Sm1 C10 . . 153.37(8) ?
O7 Sm1 C10 . . 155.23(8) ?
N1 Sm1 C10 . . 77.54(9) ?
N2 Sm1 C10 . . 96.56(9) ?
O7 Sm1 C30 2_567 . 99.31(8) ?
O12 Sm1 C30 2_567 . 81.97(8) ?
O11 Sm1 C30 . . 73.21(8) ?
O4 Sm1 C30 . . 157.47(8) ?
O3 Sm1 C30 . . 149.86(8) ?
O8 Sm1 C30 . . 24.81(7) ?
O7 Sm1 C30 . . 25.95(7) ?
N1 Sm1 C30 . . 99.58(8) ?
N2 Sm1 C30 . . 84.83(8) ?
C10 Sm1 C30 . . 175.68(8) ?
O7 Sm1 Sm1 2_567 2_567 38.56(5) ?
O12 Sm1 Sm1 2_567 2_567 69.33(5) ?
O11 Sm1 Sm1 . 2_567 68.72(5) ?
O4 Sm1 Sm1 . 2_567 122.84(7) ?
O3 Sm1 Sm1 . 2_567 110.82(5) ?
O8 Sm1 Sm1 . 2_567 85.51(5) ?
O7 Sm1 Sm1 . 2_567 35.24(4) ?
N1 Sm1 Sm1 . 2_567 146.45(7) ?
N2 Sm1 Sm1 . 2_567 133.95(6) ?
C10 Sm1 Sm1 . 2_567 119.99(6) ?
C30 Sm1 Sm1 . 2_567 60.89(6) ?
C31 N1 C42 . . 118.9(3) ?
C31 N1 Sm1 . . 120.7(3) ?
C42 N1 Sm1 . . 119.8(2) ?
C2 O1 C1 . . 116.7(4) ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C40 N2 C41 . . 117.6(3) ?
C40 N2 Sm1 . . 123.0(2) ?
C41 N2 Sm1 . . 118.2(2) ?
C3 C2 O1 . . 126.0(4) ?
C3 C2 C7 . . 119.8(3) ?
O1 C2 C7 . . 114.2(4) ?
C7 O2 C8 . . 117.9(3) ?
C10 O3 Sm1 . . 91.70(18) ?
C2 C3 C4 . . 120.5(4) ?
C2 C3 H3A . . 119.8 ?
C4 C3 H3A . . 119.8 ?
C10 O4 Sm1 . . 94.1(2) ?
C5 C4 C3 . . 120.6(4) ?
C5 C4 H4A . . 119.7 ?
C3 C4 H4A . . 119.7 ?
C22 O5 C21 . . 116.1(3) ?
C6 C5 C4 . . 118.5(3) ?
C6 C5 C9 . . 120.4(4) ?
C4 C5 C9 . . 121.0(4) ?
C27 O6 C28 . . 116.8(3) ?
C7 C6 C5 . . 121.5(4) ?
C7 C6 H6A . . 119.2 ?
C5 C6 H6A . . 119.2 ?
C30 O7 Sm1 . 2_567 158.2(2) ?
C30 O7 Sm1 . . 92.76(18) ?
Sm1 O7 Sm1 2_567 . 106.20(7) ?
O2 C7 C6 . . 125.1(4) ?
O2 C7 C2 . . 115.7(3) ?
C6 C7 C2 . . 119.1(3) ?
C30 O8 Sm1 . . 95.27(17) ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 C10 . . 114.8(3) ?
C5 C9 H9A . . 108.6 ?
C10 C9 H9A . . 108.6 ?
C5 C9 H9B . . 108.6 ?
C10 C9 H9B . . 108.6 ?
H9A C9 H9B . . 107.5 ?
C12 O9 C11 . . 116.9(4) ?
O3 C10 O4 . . 121.6(3) ?
O3 C10 C9 . . 120.9(3) ?
O4 C10 C9 . . 117.5(3) ?
O3 C10 Sm1 . . 62.13(17) ?
O4 C10 Sm1 . . 59.49(17) ?
C9 C10 Sm1 . . 177.0(2) ?
C17 O10 C18 . . 118.7(4) ?
C20 O11 Sm1 . . 135.8(2) ?
O9 C11 H11A . . 109.5 ?
O9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O9 C12 C17 . . 116.6(4) ?
O9 C12 C13 . . 124.7(4) ?
C17 C12 C13 . . 118.8(4) ?
C12 C13 C14 . . 121.0(4) ?
C12 C13 H13A . . 119.5 ?
C14 C13 H13A . . 119.5 ?
C15 C14 C13 . . 119.9(4) ?
C15 C14 H14A . . 120.1 ?
C13 C14 H14A . . 120.1 ?
C14 C15 C16 . . 120.1(4) ?
C14 C15 C19 . . 119.2(3) ?
C16 C15 C19 . . 120.7(4) ?
C15 C16 C17 . . 120.1(4) ?
C15 C16 H16A . . 120.0 ?
C17 C16 H16A . . 120.0 ?
O10 C17 C12 . . 114.7(4) ?
O10 C17 C16 . . 125.1(4) ?
C12 C17 C16 . . 120.1(4) ?
O10 C18 H18A . . 109.5 ?
O10 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O10 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C15 . . 110.5(3) ?
C20 C19 H19A . . 109.5 ?
C15 C19 H19A . . 109.5 ?
C20 C19 H19B . . 109.5 ?
C15 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
O11 C20 O12 . . 126.1(3) ?
O11 C20 C19 . . 117.7(3) ?
O12 C20 C19 . . 116.1(3) ?
O5 C21 H21A . . 109.5 ?
O5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 O5 . . 125.4(3) ?
C23 C22 C27 . . 118.7(3) ?
O5 C22 C27 . . 116.0(3) ?
C22 C23 C24 . . 120.6(3) ?
C22 C23 H23A . . 119.7 ?
C24 C23 H23A . . 119.7 ?
C25 C24 C23 . . 121.6(3) ?
C25 C24 H24A . . 119.2 ?
C23 C24 H24A . . 119.2 ?
C24 C25 C26 . . 117.2(3) ?
C24 C25 C29 . . 121.7(3) ?
C26 C25 C29 . . 121.0(3) ?
C27 C26 C25 . . 121.5(3) ?
C27 C26 H26A . . 119.3 ?
C25 C26 H26A . . 119.3 ?
C26 C27 O6 . . 125.1(3) ?
C26 C27 C22 . . 120.2(3) ?
O6 C27 C22 . . 114.6(3) ?
O6 C28 H28A . . 109.5 ?
O6 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O6 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C29 C30 . . 117.9(3) ?
C25 C29 H29A . . 108.0 ?
C30 C29 H29A . . 108.0 ?
C25 C29 H29B . . 108.0 ?
C30 C29 H29B . . 108.0 ?
H29A C29 H29B . . 107.0 ?
O8 C30 O7 . . 121.2(3) ?
O8 C30 C29 . . 122.8(3) ?
O7 C30 C29 . . 116.0(3) ?
O8 C30 Sm1 . . 59.92(16) ?
O7 C30 Sm1 . . 61.30(16) ?
C29 C30 Sm1 . . 177.0(2) ?
N1 C31 C32 . . 122.4(4) ?
N1 C31 H31A . . 118.8 ?
C32 C31 H31A . . 118.8 ?
C33 C32 C31 . . 119.1(4) ?
C33 C32 H32A . . 120.4 ?
C31 C32 H32A . . 120.4 ?
C32 C33 C34 . . 120.2(4) ?
C32 C33 H33A . . 119.9 ?
C34 C33 H33A . . 119.9 ?
C33 C34 C42 . . 117.5(4) ?
C33 C34 C35 . . 124.2(4) ?
C42 C34 C35 . . 118.3(4) ?
C36 C35 C34 . . 122.8(4) ?
C36 C35 H35A . . 118.6 ?
C34 C35 H35A . . 118.6 ?
C35 C36 C37 . . 119.8(4) ?
C35 C36 H36A . . 120.1 ?
C37 C36 H36A . . 120.1 ?
C38 C37 C41 . . 117.7(3) ?
C38 C37 C36 . . 122.2(4) ?
C41 C37 C36 . . 120.1(4) ?
C39 C38 C37 . . 119.5(3) ?
C39 C38 H38A . . 120.3 ?
C37 C38 H38A . . 120.3 ?
C38 C39 C40 . . 119.2(4) ?
C38 C39 H39A . . 120.4 ?
C40 C39 H39A . . 120.4 ?
N2 C40 C39 . . 123.5(4) ?
N2 C40 H40A . . 118.3 ?
C39 C40 H40A . . 118.3 ?
N2 C41 C37 . . 122.5(3) ?
N2 C41 C42 . . 118.0(3) ?
C37 C41 C42 . . 119.5(3) ?
N1 C42 C34 . . 121.8(4) ?
N1 C42 C41 . . 118.9(3) ?
C34 C42 C41 . . 119.3(3) ?
C20 O12 Sm1 . 2_567 136.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 O7 2_567 2.373(2) ?
Sm1 O12 2_567 2.397(2) ?
Sm1 O11 . 2.410(2) ?
Sm1 O4 . 2.440(2) ?
Sm1 O3 . 2.498(2) ?
Sm1 O8 . 2.537(2) ?
Sm1 O7 . 2.564(2) ?
Sm1 N1 . 2.590(3) ?
Sm1 N2 . 2.655(3) ?
Sm1 C10 . 2.825(3) ?
Sm1 C30 . 2.919(3) ?
Sm1 Sm1 2_567 3.9495(3) ?
N1 C31 . 1.318(5) ?
N1 C42 . 1.360(5) ?
O1 C2 . 1.370(4) ?
O1 C1 . 1.411(6) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
N2 C40 . 1.319(4) ?
N2 C41 . 1.352(4) ?
C2 C3 . 1.360(6) ?
C2 C7 . 1.396(5) ?
O2 C7 . 1.369(4) ?
O2 C8 . 1.418(6) ?
O3 C10 . 1.246(4) ?
C3 C4 . 1.388(5) ?
C3 H3A . 0.9300 ?
O4 C10 . 1.258(4) ?
C4 C5 . 1.379(5) ?
C4 H4A . 0.9300 ?
O5 C22 . 1.363(4) ?
O5 C21 . 1.420(4) ?
C5 C6 . 1.379(5) ?
C5 C9 . 1.506(5) ?
O6 C27 . 1.372(4) ?
O6 C28 . 1.406(5) ?
C6 C7 . 1.378(5) ?
C6 H6A . 0.9300 ?
O7 C30 . 1.279(3) ?
O7 Sm1 2_567 2.3731(19) ?
O8 C30 . 1.230(4) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.518(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
O9 C12 . 1.345(5) ?
O9 C11 . 1.422(6) ?
O10 C17 . 1.377(5) ?
O10 C18 . 1.387(6) ?
O11 C20 . 1.255(4) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C17 . 1.381(6) ?
C12 C13 . 1.391(5) ?
C13 C14 . 1.392(6) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.372(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.380(5) ?
C15 C19 . 1.525(5) ?
C16 C17 . 1.407(6) ?
C16 H16A . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 C20 . 1.524(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 O12 . 1.257(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.360(5) ?
C22 C27 . 1.409(4) ?
C23 C24 . 1.386(5) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.381(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.397(4) ?
C25 C29 . 1.507(4) ?
C26 C27 . 1.364(4) ?
C26 H26A . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.512(5) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C31 C32 . 1.399(6) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.361(7) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.390(7) ?
C33 H33A . 0.9300 ?
C34 C42 . 1.407(4) ?
C34 C35 . 1.443(7) ?
C35 C36 . 1.336(7) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.421(6) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.394(6) ?
C37 C41 . 1.415(5) ?
C38 C39 . 1.351(6) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.405(5) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
C41 C42 . 1.438(5) ?
O12 Sm1 2_567 2.397(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A O5 1_546 0.96 2.54 3.323(5) 139.0
C21 H21C O4 1_565 0.96 2.36 3.274(5) 160.0
C23 H23A O4 1_565 0.93 2.52 3.404(4) 159.5
C31 H31A O3 . 0.93 2.55 3.040(5) 113.0
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Sm1 N1 C31 2_567 . . . 14.7(4) ?
O12 Sm1 N1 C31 2_567 . . . 166.7(3) ?
O11 Sm1 N1 C31 . . . . -33.7(3) ?
O4 Sm1 N1 C31 . . . . 97.4(3) ?
O3 Sm1 N1 C31 . . . . 45.7(3) ?
O8 Sm1 N1 C31 . . . . -113.7(3) ?
O7 Sm1 N1 C31 . . . . -93.3(3) ?
N2 Sm1 N1 C31 . . . . 176.4(3) ?
C10 Sm1 N1 C31 . . . . 72.1(3) ?
C30 Sm1 N1 C31 . . . . -104.6(3) ?
Sm1 Sm1 N1 C31 2_567 . . . -54.2(3) ?
O7 Sm1 N1 C42 2_567 . . . -174.3(2) ?
O12 Sm1 N1 C42 2_567 . . . -22.3(3) ?
O11 Sm1 N1 C42 . . . . 137.3(2) ?
O4 Sm1 N1 C42 . . . . -91.6(2) ?
O3 Sm1 N1 C42 . . . . -143.3(2) ?
O8 Sm1 N1 C42 . . . . 57.4(2) ?
O7 Sm1 N1 C42 . . . . 77.8(2) ?
N2 Sm1 N1 C42 . . . . -12.6(2) ?
C10 Sm1 N1 C42 . . . . -116.8(2) ?
C30 Sm1 N1 C42 . . . . 66.5(2) ?
Sm1 Sm1 N1 C42 2_567 . . . 116.8(2) ?
O7 Sm1 N2 C40 2_567 . . . -23.7(3) ?
O12 Sm1 N2 C40 2_567 . . . -6.7(3) ?
O11 Sm1 N2 C40 . . . . 137.8(2) ?
O4 Sm1 N2 C40 . . . . -88.6(3) ?
O3 Sm1 N2 C40 . . . . -128.4(3) ?
O8 Sm1 N2 C40 . . . . 93.3(3) ?
O7 Sm1 N2 C40 . . . . 59.7(3) ?
N1 Sm1 N2 C40 . . . . 179.8(3) ?
C10 Sm1 N2 C40 . . . . -107.8(3) ?
C30 Sm1 N2 C40 . . . . 76.3(3) ?
Sm1 Sm1 N2 C40 2_567 . . . 36.2(3) ?
O7 Sm1 N2 C41 2_567 . . . 169.52(19) ?
O12 Sm1 N2 C41 2_567 . . . -173.5(2) ?
O11 Sm1 N2 C41 . . . . -29.0(3) ?
O4 Sm1 N2 C41 . . . . 104.6(2) ?
O3 Sm1 N2 C41 . . . . 64.9(2) ?
O8 Sm1 N2 C41 . . . . -73.5(2) ?
O7 Sm1 N2 C41 . . . . -107.1(2) ?
N1 Sm1 N2 C41 . . . . 13.1(2) ?
C10 Sm1 N2 C41 . . . . 85.4(2) ?
C30 Sm1 N2 C41 . . . . -90.5(2) ?
Sm1 Sm1 N2 C41 2_567 . . . -130.55(19) ?
C1 O1 C2 C3 . . . . 3.9(6) ?
C1 O1 C2 C7 . . . . -175.5(4) ?
O7 Sm1 O3 C10 2_567 . . . -99.26(19) ?
O12 Sm1 O3 C10 2_567 . . . -37.5(2) ?
O11 Sm1 O3 C10 . . . . -176.9(2) ?
O4 Sm1 O3 C10 . . . . 0.05(18) ?
O8 Sm1 O3 C10 . . . . 133.44(19) ?
O7 Sm1 O3 C10 . . . . -140.09(18) ?
N1 Sm1 O3 C10 . . . . 99.6(2) ?
N2 Sm1 O3 C10 . . . . 52.2(2) ?
C30 Sm1 O3 C10 . . . . 176.40(16) ?
Sm1 Sm1 O3 C10 2_567 . . . -116.03(18) ?
O1 C2 C3 C4 . . . . -177.7(4) ?
C7 C2 C3 C4 . . . . 1.7(6) ?
O7 Sm1 O4 C10 2_567 . . . 73.2(2) ?
O12 Sm1 O4 C10 2_567 . . . 149.1(2) ?
O11 Sm1 O4 C10 . . . . 3.9(2) ?
O3 Sm1 O4 C10 . . . . -0.05(18) ?
O8 Sm1 O4 C10 . . . . -129.52(19) ?
O7 Sm1 O4 C10 . . . . 127.8(2) ?
N1 Sm1 O4 C10 . . . . -69.6(2) ?
N2 Sm1 O4 C10 . . . . -132.5(2) ?
C30 Sm1 O4 C10 . . . . -175.27(18) ?
Sm1 Sm1 O4 C10 2_567 . . . 92.2(2) ?
C2 C3 C4 C5 . . . . -0.8(6) ?
C3 C4 C5 C6 . . . . -0.8(6) ?
C3 C4 C5 C9 . . . . -179.2(4) ?
C4 C5 C6 C7 . . . . 1.5(5) ?
C9 C5 C6 C7 . . . . 179.9(3) ?
O7 Sm1 O7 C30 2_567 . . . -169.2(2) ?
O12 Sm1 O7 C30 2_567 . . . 110.65(18) ?
O11 Sm1 O7 C30 . . . . -89.85(18) ?
O4 Sm1 O7 C30 . . . . 132.80(19) ?
O3 Sm1 O7 C30 . . . . -127.81(17) ?
O8 Sm1 O7 C30 . . . . -0.31(16) ?
N1 Sm1 O7 C30 . . . . -26.3(2) ?
N2 Sm1 O7 C30 . . . . 40.59(18) ?
C10 Sm1 O7 C30 . . . . -170.29(18) ?
Sm1 Sm1 O7 C30 2_567 . . . -169.2(2) ?
O7 Sm1 O7 Sm1 2_567 . . 2_567 0.0 ?
O12 Sm1 O7 Sm1 2_567 . . 2_567 -80.20(9) ?
O11 Sm1 O7 Sm1 . . . 2_567 79.30(9) ?
O4 Sm1 O7 Sm1 . . . 2_567 -58.05(17) ?
O3 Sm1 O7 Sm1 . . . 2_567 41.34(14) ?
O8 Sm1 O7 Sm1 . . . 2_567 168.84(13) ?
N1 Sm1 O7 Sm1 . . . 2_567 142.90(9) ?
N2 Sm1 O7 Sm1 . . . 2_567 -150.26(9) ?
C10 Sm1 O7 Sm1 . . . 2_567 -1.1(2) ?
C30 Sm1 O7 Sm1 . . . 2_567 169.2(2) ?
C8 O2 C7 C6 . . . . 9.9(6) ?
C8 O2 C7 C2 . . . . -172.0(4) ?
C5 C6 C7 O2 . . . . 177.4(3) ?
C5 C6 C7 C2 . . . . -0.7(5) ?
C3 C2 C7 O2 . . . . -179.2(4) ?
O1 C2 C7 O2 . . . . 0.2(5) ?
C3 C2 C7 C6 . . . . -0.9(6) ?
O1 C2 C7 C6 . . . . 178.5(3) ?
O7 Sm1 O8 C30 2_567 . . . 13.2(2) ?
O12 Sm1 O8 C30 2_567 . . . -62.17(19) ?
O11 Sm1 O8 C30 . . . . 75.94(19) ?
O4 Sm1 O8 C30 . . . . -139.16(19) ?
O3 Sm1 O8 C30 . . . . 125.36(19) ?
O7 Sm1 O8 C30 . . . . 0.33(17) ?
N1 Sm1 O8 C30 . . . . 158.3(2) ?
N2 Sm1 O8 C30 . . . . -135.9(2) ?
C10 Sm1 O8 C30 . . . . 170.97(18) ?
Sm1 Sm1 O8 C30 2_567 . . . 6.76(18) ?
C6 C5 C9 C10 . . . . -105.2(4) ?
C4 C5 C9 C10 . . . . 73.1(5) ?
Sm1 O3 C10 O4 . . . . -0.1(3) ?
Sm1 O3 C10 C9 . . . . -179.7(3) ?
Sm1 O4 C10 O3 . . . . 0.1(3) ?
Sm1 O4 C10 C9 . . . . 179.7(3) ?
C5 C9 C10 O3 . . . . -10.5(5) ?
C5 C9 C10 O4 . . . . 169.9(3) ?
O7 Sm1 C10 O3 2_567 . . . 75.53(19) ?
O12 Sm1 C10 O3 2_567 . . . 148.96(18) ?
O11 Sm1 C10 O3 . . . . 3.1(2) ?
O4 Sm1 C10 O3 . . . . -179.9(3) ?
O8 Sm1 C10 O3 . . . . -85.9(3) ?
O7 Sm1 C10 O3 . . . . 76.6(3) ?
N1 Sm1 C10 O3 . . . . -73.20(19) ?
N2 Sm1 C10 O3 . . . . -133.32(19) ?
Sm1 Sm1 C10 O3 2_567 . . . 75.88(19) ?
O7 Sm1 C10 O4 2_567 . . . -104.6(2) ?
O12 Sm1 C10 O4 2_567 . . . -31.1(2) ?
O11 Sm1 C10 O4 . . . . -176.9(2) ?
O3 Sm1 C10 O4 . . . . 179.9(3) ?
O8 Sm1 C10 O4 . . . . 94.0(3) ?
O7 Sm1 C10 O4 . . . . -103.4(3) ?
N1 Sm1 C10 O4 . . . . 106.7(2) ?
N2 Sm1 C10 O4 . . . . 46.6(2) ?
Sm1 Sm1 C10 O4 2_567 . . . -104.2(2) ?
O7 Sm1 O11 C20 2_567 . . . 21.9(3) ?
O12 Sm1 O11 C20 2_567 . . . -26.2(3) ?
O4 Sm1 O11 C20 . . . . 97.4(3) ?
O3 Sm1 O11 C20 . . . . 100.6(3) ?
O8 Sm1 O11 C20 . . . . -108.1(3) ?
O7 Sm1 O11 C20 . . . . -55.7(3) ?
N1 Sm1 O11 C20 . . . . 173.8(3) ?
N2 Sm1 O11 C20 . . . . -149.0(3) ?
C10 Sm1 O11 C20 . . . . 99.2(3) ?
C30 Sm1 O11 C20 . . . . -82.9(3) ?
Sm1 Sm1 O11 C20 2_567 . . . -18.2(3) ?
C11 O9 C12 C17 . . . . 177.4(4) ?
C11 O9 C12 C13 . . . . -1.9(7) ?
O9 C12 C13 C14 . . . . 179.7(4) ?
C17 C12 C13 C14 . . . . 0.5(7) ?
C12 C13 C14 C15 . . . . 0.0(7) ?
C13 C14 C15 C16 . . . . -1.0(6) ?
C13 C14 C15 C19 . . . . -179.7(3) ?
C14 C15 C16 C17 . . . . 1.5(6) ?
C19 C15 C16 C17 . . . . -179.8(3) ?
C18 O10 C17 C12 . . . . -172.9(5) ?
C18 O10 C17 C16 . . . . 6.1(7) ?
O9 C12 C17 O10 . . . . -0.2(6) ?
C13 C12 C17 O10 . . . . 179.1(4) ?
O9 C12 C17 C16 . . . . -179.3(4) ?
C13 C12 C17 C16 . . . . 0.0(6) ?
C15 C16 C17 O10 . . . . 180.0(4) ?
C15 C16 C17 C12 . . . . -1.0(6) ?
C14 C15 C19 C20 . . . . -49.5(5) ?
C16 C15 C19 C20 . . . . 131.7(4) ?
Sm1 O11 C20 O12 . . . . 25.7(5) ?
Sm1 O11 C20 C19 . . . . -152.8(2) ?
C15 C19 C20 O11 . . . . 105.0(4) ?
C15 C19 C20 O12 . . . . -73.7(4) ?
C21 O5 C22 C23 . . . . 17.6(5) ?
C21 O5 C22 C27 . . . . -162.3(3) ?
O5 C22 C23 C24 . . . . -177.4(3) ?
C27 C22 C23 C24 . . . . 2.6(5) ?
C22 C23 C24 C25 . . . . 1.6(6) ?
C23 C24 C25 C26 . . . . -5.1(6) ?
C23 C24 C25 C29 . . . . 172.1(4) ?
C24 C25 C26 C27 . . . . 4.5(5) ?
C29 C25 C26 C27 . . . . -172.8(3) ?
C25 C26 C27 O6 . . . . 179.1(3) ?
C25 C26 C27 C22 . . . . -0.4(5) ?
C28 O6 C27 C26 . . . . 15.4(6) ?
C28 O6 C27 C22 . . . . -165.0(4) ?
C23 C22 C27 C26 . . . . -3.2(5) ?
O5 C22 C27 C26 . . . . 176.8(3) ?
C23 C22 C27 O6 . . . . 177.2(3) ?
O5 C22 C27 O6 . . . . -2.8(4) ?
C24 C25 C29 C30 . . . . 125.6(4) ?
C26 C25 C29 C30 . . . . -57.3(5) ?
Sm1 O8 C30 O7 . . . . -0.6(3) ?
Sm1 O8 C30 C29 . . . . 178.4(3) ?
Sm1 O7 C30 O8 2_567 . . . -150.3(4) ?
Sm1 O7 C30 O8 . . . . 0.6(3) ?
Sm1 O7 C30 C29 2_567 . . . 30.7(7) ?
Sm1 O7 C30 C29 . . . . -178.5(3) ?
Sm1 O7 C30 Sm1 2_567 . . . -150.8(5) ?
C25 C29 C30 O8 . . . . -6.2(5) ?
C25 C29 C30 O7 . . . . 172.8(3) ?
O7 Sm1 C30 O8 2_567 . . . -168.86(18) ?
O12 Sm1 C30 O8 2_567 . . . 116.95(19) ?
O11 Sm1 C30 O8 . . . . -97.69(19) ?
O4 Sm1 C30 O8 . . . . 81.6(3) ?
O3 Sm1 C30 O8 . . . . -90.8(2) ?
O7 Sm1 C30 O8 . . . . -179.4(3) ?
N1 Sm1 C30 O8 . . . . -21.4(2) ?
N2 Sm1 C30 O8 . . . . 39.73(19) ?
Sm1 Sm1 C30 O8 2_567 . . . -172.3(2) ?
O7 Sm1 C30 O7 2_567 . . . 10.6(2) ?
O12 Sm1 C30 O7 2_567 . . . -63.63(17) ?
O11 Sm1 C30 O7 . . . . 81.73(17) ?
O4 Sm1 C30 O7 . . . . -99.0(3) ?
O3 Sm1 C30 O7 . . . . 88.6(2) ?
O8 Sm1 C30 O7 . . . . 179.4(3) ?
N1 Sm1 C30 O7 . . . . 157.99(17) ?
N2 Sm1 C30 O7 . . . . -140.85(17) ?
Sm1 Sm1 C30 O7 2_567 . . . 7.14(14) ?
C42 N1 C31 C32 . . . . -1.0(6) ?
Sm1 N1 C31 C32 . . . . 170.1(3) ?
N1 C31 C32 C33 . . . . -1.5(6) ?
C31 C32 C33 C34 . . . . 1.5(6) ?
C32 C33 C34 C42 . . . . 0.8(6) ?
C32 C33 C34 C35 . . . . -179.0(4) ?
C33 C34 C35 C36 . . . . -177.7(4) ?
C42 C34 C35 C36 . . . . 2.5(6) ?
C34 C35 C36 C37 . . . . 0.9(6) ?
C35 C36 C37 C38 . . . . 176.8(4) ?
C35 C36 C37 C41 . . . . -3.8(6) ?
C41 C37 C38 C39 . . . . -2.6(5) ?
C36 C37 C38 C39 . . . . 176.9(3) ?
C37 C38 C39 C40 . . . . 1.0(6) ?
C41 N2 C40 C39 . . . . -1.5(5) ?
Sm1 N2 C40 C39 . . . . -168.4(3) ?
C38 C39 C40 N2 . . . . 1.2(6) ?
C40 N2 C41 C37 . . . . -0.3(5) ?
Sm1 N2 C41 C37 . . . . 167.2(2) ?
C40 N2 C41 C42 . . . . 179.5(3) ?
Sm1 N2 C41 C42 . . . . -13.0(4) ?
C38 C37 C41 N2 . . . . 2.3(5) ?
C36 C37 C41 N2 . . . . -177.2(3) ?
C38 C37 C41 C42 . . . . -177.4(3) ?
C36 C37 C41 C42 . . . . 3.1(5) ?
C31 N1 C42 C34 . . . . 3.5(5) ?
Sm1 N1 C42 C34 . . . . -167.7(2) ?
C31 N1 C42 C41 . . . . -176.9(3) ?
Sm1 N1 C42 C41 . . . . 11.9(4) ?
C33 C34 C42 N1 . . . . -3.4(5) ?
C35 C34 C42 N1 . . . . 176.4(3) ?
C33 C34 C42 C41 . . . . 177.1(3) ?
C35 C34 C42 C41 . . . . -3.1(5) ?
N2 C41 C42 N1 . . . . 1.1(4) ?
C37 C41 C42 N1 . . . . -179.1(3) ?
N2 C41 C42 C34 . . . . -179.4(3) ?
C37 C41 C42 C34 . . . . 0.4(5) ?
O11 C20 O12 Sm1 . . . 2_567 -12.2(6) ?
C19 C20 O12 Sm1 . . . 2_567 166.3(2) ?
