#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336689.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_4336689
loop_
_publ_author_name
'Michał J. Kobyłka'
'Katarzyna Ślepokura'
'Maria Acebrón Rodicio'
'Marta Paluch'
'Jerzy Lisowski'
_publ_contact_author_address
;
Department of Chemistry, 
University of Wroclaw, 
14 F. Joliot-Curie
50-383 Wroclaw,
Poland
;
_publ_contact_author_email       jerzy.lisowski@chem.uni.wroc.pl
_publ_contact_author_fax         '+48 71 3282348'
_publ_contact_author_name        'Jerzy Lisowski'
_publ_contact_author_phone       '+48 71 3757252'
_publ_section_title
;
 Incorporation of Trinuclear Lanthanide(III) Hydroxo Bridged Clusters in
 Macrocyclic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12893
_journal_page_last               12903
_journal_paper_doi               10.1021/ic400508y
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C113.6 H198.8 N20 O44.8 Sm6'
_chemical_formula_weight         3463.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.546(4)
_cell_length_b                   20.898(4)
_cell_length_c                   22.017(4)
_cell_measurement_reflns_used    27294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.51
_cell_measurement_theta_min      4.68
_cell_volume                     7186(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera
;
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40586
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             3502
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         16730
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+6.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                14916
_reflns_number_total             16730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400508y_si_002_5.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C113.60 H198.80 N20 O44.80 Sm6'
_cod_database_code               4336689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Sm1A Sm 0.606546(17) 0.63968(4) 1.056558(12) 0.02357(7) Uani 1 1 d . . .
Sm2A Sm 0.5000 0.48996(5) 1.0000 0.02944(10) Uani 1 2 d S . .
O1A O 0.5000 0.7177(3) 1.0000 0.0273(12) Uani 1 2 d S . .
O2A O 0.6375(3) 0.5249(2) 1.07237(19) 0.0303(9) Uani 1 1 d . B .
O3A O 0.5288(3) 0.5894(2) 0.95614(17) 0.0252(8) Uani 1 1 d . . .
H3AO H 0.5525 0.5894 0.9198 0.030 Uiso 1 1 calc R . .
N1A N 0.6698(3) 0.7471(3) 1.0961(2) 0.0292(10) Uani 1 1 d . B .
H1A H 0.6758 0.7679 1.0605 0.035 Uiso 1 1 calc R . .
N2A N 0.7650(3) 0.6351(3) 1.1244(2) 0.0303(10) Uani 1 1 d . B .
H2A H 0.7687 0.6220 1.1656 0.036 Uiso 1 1 calc R . .
N3A N 0.5774(5) 0.3878(3) 1.0510(3) 0.0425(14) Uani 1 1 d . . .
H3A H 0.6222 0.3817 1.0349 0.051 Uiso 1 1 calc R B .
C1A C 0.5000 0.7835(4) 1.0000 0.0218(14) Uani 1 2 d S . .
C2A C 0.5469(4) 0.8187(3) 1.0552(3) 0.0297(12) Uani 1 1 d . B .
C3A C 0.5450(5) 0.8846(3) 1.0533(3) 0.0382(15) Uani 1 1 d . . .
H3A1 H 0.5765 0.9078 1.0908 0.046 Uiso 1 1 calc R B .
C4A C 0.5000 0.9177(4) 1.0000 0.045(2) Uani 1 2 d S . .
C5A C 0.5000 0.9913(4) 1.0000 0.072(4) Uani 1 2 d SD . .
C6A C 0.4668(9) 1.0285(7) 1.0466(5) 0.061(4) Uiso 0.50 1 d PD B .
H6A1 H 0.4454 0.9985 1.0719 0.092 Uiso 0.50 1 calc PR . .
H6A2 H 0.4203 1.0570 1.0222 0.092 Uiso 0.50 1 calc PR . .
H6A3 H 0.5135 1.0540 1.0755 0.092 Uiso 0.50 1 calc PR . .
C7A C 0.5965(3) 1.0046(10) 1.0204(7) 0.090(7) Uiso 0.50 1 d PD B .
H7A1 H 0.6208 0.9821 0.9914 0.135 Uiso 0.50 1 calc PR . .
H7A2 H 0.6242 0.9895 1.0646 0.135 Uiso 0.50 1 calc PR . .
H7A3 H 0.6060 1.0507 1.0183 0.135 Uiso 0.50 1 calc PR . .
C8A C 0.4606(9) 1.0228(7) 0.9340(3) 0.055(4) Uiso 0.50 1 d PD B .
H8A1 H 0.4833 1.0023 0.9029 0.082 Uiso 0.50 1 calc PR . .
H8A2 H 0.4752 1.0684 0.9371 0.082 Uiso 0.50 1 calc PR . .
H8A3 H 0.3983 1.0178 0.9196 0.082 Uiso 0.50 1 calc PR . .
C9A C 0.6030(4) 0.7836(3) 1.1135(3) 0.0309(12) Uani 1 1 d . . .
H9A1 H 0.6306 0.8144 1.1483 0.037 Uiso 1 1 calc R B .
H9A2 H 0.5679 0.7537 1.1293 0.037 Uiso 1 1 calc R . .
C10A C 0.7569(4) 0.7481(3) 1.1464(3) 0.0305(12) Uani 1 1 d . . .
H10A H 0.7503 0.7373 1.1887 0.037 Uiso 1 1 calc R B .
C11A C 0.7991(4) 0.8136(4) 1.1522(3) 0.0394(15) Uani 1 1 d . B .
H11A H 0.7641 0.8452 1.1660 0.047 Uiso 1 1 calc R . .
H11B H 0.8007 0.8269 1.1095 0.047 Uiso 1 1 calc R . .
C12A C 0.8911(5) 0.8137(4) 1.2008(4) 0.053(2) Uani 1 1 d . . .
H12A H 0.9175 0.8562 1.2005 0.064 Uiso 1 1 calc R B .
H12B H 0.8891 0.8060 1.2447 0.064 Uiso 1 1 calc R . .
C13A C 0.9453(5) 0.7621(5) 1.1838(4) 0.057(2) Uani 1 1 d . B .
H13A H 1.0025 0.7604 1.2173 0.068 Uiso 1 1 calc R . .
H13B H 0.9530 0.7725 1.1422 0.068 Uiso 1 1 calc R . .
C14A C 0.9006(4) 0.6965(4) 1.1791(3) 0.0433(16) Uani 1 1 d . . .
H14A H 0.9352 0.6636 1.1666 0.052 Uiso 1 1 calc R B .
H14B H 0.8978 0.6848 1.2219 0.052 Uiso 1 1 calc R . .
C15A C 0.8101(4) 0.6966(3) 1.1302(3) 0.0326(13) Uani 1 1 d . B .
H15A H 0.8148 0.7070 1.0871 0.039 Uiso 1 1 calc R . .
C16A C 0.8017(4) 0.5824(4) 1.0944(3) 0.0345(14) Uani 1 1 d . . .
H16A H 0.7730 0.5826 1.0472 0.041 Uiso 1 1 calc R B .
H16B H 0.8636 0.5902 1.1032 0.041 Uiso 1 1 calc R . .
C17A C 0.7894(4) 0.5192(4) 1.1209(3) 0.0365(14) Uani 1 1 d . B .
C18A C 0.8616(5) 0.4856(4) 1.1598(3) 0.0477(18) Uani 1 1 d . . .
H18A H 0.9165 0.5044 1.1678 0.057 Uiso 1 1 calc R B .
C19A C 0.8569(6) 0.4276(5) 1.1864(4) 0.062(3) Uani 1 1 d . A .
C20A C 0.7757(5) 0.4018(4) 1.1732(3) 0.050(2) Uani 1 1 d . . .
H20A H 0.7699 0.3612 1.1908 0.060 Uiso 1 1 calc R B .
C21A C 0.7023(5) 0.4333(3) 1.1350(3) 0.0370(14) Uani 1 1 d . B .
C22A C 0.7088(4) 0.4934(3) 1.1091(3) 0.0291(12) Uani 1 1 d . . .
C23A C 0.9379(5) 0.3974(4) 1.2331(4) 0.079(3) Uani 1 1 d D . .
C24A C 0.9328(10) 0.3778(7) 1.2985(5) 0.063(4) Uiso 0.560(12) 1 d PDU A 1
H24A H 0.9867 0.3574 1.3240 0.095 Uiso 0.560(12) 1 calc PR A 1
H24B H 0.8855 0.3476 1.2924 0.095 Uiso 0.560(12) 1 calc PR A 1
H24C H 0.9230 0.4158 1.3212 0.095 Uiso 0.560(12) 1 calc PR A 1
C25A C 0.9506(13) 0.3357(6) 1.1999(8) 0.094(6) Uiso 0.560(12) 1 d PDU A 1
H25A H 1.0019 0.3135 1.2272 0.141 Uiso 0.560(12) 1 calc PR A 1
H25B H 0.9575 0.3462 1.1585 0.141 Uiso 0.560(12) 1 calc PR A 1
H25C H 0.9006 0.3080 1.1927 0.141 Uiso 0.560(12) 1 calc PR A 1
C26A C 1.0206(10) 0.4360(9) 1.2465(8) 0.101(6) Uiso 0.560(12) 1 d PDU A 1
H26A H 1.0685 0.4119 1.2758 0.152 Uiso 0.560(12) 1 calc PR A 1
H26B H 1.0148 0.4770 1.2662 0.152 Uiso 0.560(12) 1 calc PR A 1
H26C H 1.0315 0.4437 1.2059 0.152 Uiso 0.560(12) 1 calc PR A 1
C24Q C 0.9120(13) 0.3374(7) 1.2620(10) 0.077(5) Uiso 0.440(12) 1 d PDU A 2
H24D H 0.9633 0.3162 1.2905 0.116 Uiso 0.440(12) 1 calc PR A 2
H24E H 0.8812 0.3080 1.2274 0.116 Uiso 0.440(12) 1 calc PR A 2
H24F H 0.8747 0.3495 1.2867 0.116 Uiso 0.440(12) 1 calc PR A 2
C25Q C 1.0114(11) 0.3775(10) 1.2096(11) 0.086(6) Uiso 0.440(12) 1 d PDU A 2
H25D H 1.0580 0.3594 1.2455 0.129 Uiso 0.440(12) 1 calc PR A 2
H25E H 1.0324 0.4151 1.1926 0.129 Uiso 0.440(12) 1 calc PR A 2
H25F H 0.9910 0.3454 1.1756 0.129 Uiso 0.440(12) 1 calc PR A 2
C26Q C 0.9763(15) 0.4436(9) 1.2894(9) 0.097(6) Uiso 0.440(12) 1 d PDU A 2
H26D H 1.0296 0.4256 1.3187 0.145 Uiso 0.440(12) 1 calc PR A 2
H26E H 0.9355 0.4498 1.3126 0.145 Uiso 0.440(12) 1 calc PR A 2
H26F H 0.9882 0.4848 1.2728 0.145 Uiso 0.440(12) 1 calc PR A 2
C27A C 0.6167(5) 0.4009(3) 1.1218(3) 0.0456(17) Uani 1 1 d . B .
H27A H 0.6244 0.3602 1.1460 0.055 Uiso 1 1 calc R . .
H27B H 0.5782 0.4288 1.1363 0.055 Uiso 1 1 calc R . .
C28A C 0.5242(6) 0.3292(3) 1.0360(4) 0.0504(19) Uani 1 1 d . . .
H28A H 0.4817 0.3310 1.0595 0.060 Uiso 1 1 calc R . .
C29A C 0.5767(8) 0.2673(4) 1.0551(5) 0.078(3) Uani 1 1 d . . .
H29A H 0.6209 0.2667 1.0339 0.093 Uiso 1 1 calc R B .
H29B H 0.6067 0.2678 1.1022 0.093 Uiso 1 1 calc R . .
C30A C 0.5245(9) 0.2070(4) 1.0377(5) 0.085(3) Uani 1 1 d . . .
H30A H 0.4827 0.2052 1.0611 0.102 Uiso 1 1 calc R . .
H30B H 0.5623 0.1692 1.0499 0.102 Uiso 1 1 calc R . .
N4A N 0.6888(10) 0.6714(4) 0.9303(4) 0.217(19) Uiso 0.65(2) 1 d PD B 1
O4A O 0.6812(3) 0.6774(3) 0.98438(18) 0.0437(12) Uani 0.65(2) 1 d PD B 1
O5A O 0.6975(9) 0.7207(5) 0.9012(4) 0.077(4) Uiso 0.65(2) 1 d PD B 1
O6A O 0.6686(14) 0.6199(5) 0.9008(5) 0.108(5) Uiso 0.65(2) 1 d PD B 1
N4Q N 0.6808(5) 0.6750(4) 0.9277(2) 0.015(3) Uiso 0.35(2) 1 d PD B 2
O4Q O 0.6812(3) 0.6774(3) 0.98438(18) 0.0437(12) Uani 0.35(2) 1 d PD B 2
O5Q O 0.7405(9) 0.7012(8) 0.9146(5) 0.052(6) Uiso 0.35(2) 1 d PD B 2
O6Q O 0.6343(10) 0.6355(8) 0.8895(4) 0.049(5) Uiso 0.35(2) 1 d PD B 2
O1WA O 0.6012(3) 0.6346(2) 1.16582(18) 0.0327(9) Uani 1 1 d . B .
O2WA O 0.4302(8) 0.4581(5) 1.0745(5) 0.030(2) Uiso 0.57(3) 1 d P C 1
O1MA O 0.4066(10) 0.4560(8) 1.0666(8) 0.046(4) Uiso 0.43(3) 1 d PD C 2
H1MA H 0.4376 0.4677 1.1034 0.055 Uiso 0.43(3) 1 calc PR C 2
C1MA C 0.3257(9) 0.4669(9) 1.0598(9) 0.047(6) Uiso 0.43(3) 1 d PD C 2
H1M1 H 0.3069 0.5063 1.0351 0.071 Uiso 0.43(3) 1 calc PR C 2
H1M2 H 0.3194 0.4715 1.1023 0.071 Uiso 0.43(3) 1 calc PR C 2
H1M3 H 0.2907 0.4309 1.0370 0.071 Uiso 0.43(3) 1 calc PR C 2
Sm1B Sm 0.936258(19) 0.90262(4) 0.552118(13) 0.02761(7) Uani 1 1 d . . .
Sm2B Sm 1.0000 0.75393(5) 0.5000 0.03246(10) Uani 1 2 d S . .
O1B O 1.0000 0.9800(3) 0.5000 0.0371(15) Uani 1 2 d S . .
O2B O 0.9161(3) 0.7890(2) 0.5664(2) 0.0312(9) Uani 1 1 d . E .
O3B O 0.9367(3) 0.8531(2) 0.45305(19) 0.0284(8) Uani 1 1 d . . .
H3BO H 0.8836 0.8530 0.4145 0.034 Uiso 1 1 calc R . .
N1B N 0.8817(4) 1.0103(3) 0.5771(3) 0.0405(13) Uani 1 1 d . E .
H1B H 0.9275 1.0321 0.6058 0.049 Uiso 1 1 calc R . .
N2B N 0.8556(3) 0.8952(3) 0.6313(2) 0.0290(10) Uani 1 1 d . E .
H2B H 0.8026 0.8774 0.6091 0.035 Uiso 1 1 calc R . .
N3B N 0.9400(4) 0.6518(3) 0.5320(3) 0.0405(14) Uani 1 1 d . . .
H3B H 0.9677 0.6467 0.5760 0.049 Uiso 1 1 calc R E .
C1B C 1.0000 1.0458(5) 0.5000 0.058(2) Uani 1 2 d SU . .
C2B C 0.9288(8) 1.0803(4) 0.5053(4) 0.066(2) Uani 1 1 d U E .
C3B C 0.9352(9) 1.1477(4) 0.5072(5) 0.078(2) Uani 1 1 d U . .
H3B1 H 0.8900 1.1713 0.5141 0.093 Uiso 1 1 calc R E .
C4B C 1.0000 1.1796(7) 0.5000 0.085(3) Uani 1 2 d SU . .
C5B C 1.0000 1.2530(7) 0.5000 0.098(3) Uani 1 2 d SDU . .
C6B C 1.0274(15) 1.2859(13) 0.4479(8) 0.116(6) Uiso 0.50 1 d PDU E .
H6B1 H 1.0221 1.2557 0.4126 0.174 Uiso 0.50 1 calc PR . .
H6B2 H 1.0871 1.2998 0.4662 0.174 Uiso 0.50 1 calc PR . .
H6B3 H 0.9907 1.3231 0.4313 0.174 Uiso 0.50 1 calc PR . .
C7B C 1.0470(13) 1.2873(12) 0.5631(6) 0.097(5) Uiso 0.50 1 d PDU E .
H7B1 H 1.1069 1.2941 0.5664 0.146 Uiso 0.50 1 calc PR . .
H7B2 H 1.0445 1.2611 0.5994 0.146 Uiso 0.50 1 calc PR . .
H7B3 H 1.0196 1.3287 0.5640 0.146 Uiso 0.50 1 calc PR . .
C8B C 0.9048(4) 1.2681(14) 0.4846(11) 0.134(6) Uiso 0.50 1 d PDU E .
H8B1 H 0.8706 1.2387 0.4513 0.201 Uiso 0.50 1 calc PR . .
H8B2 H 0.8936 1.3122 0.4690 0.201 Uiso 0.50 1 calc PR . .
H8B3 H 0.8892 1.2631 0.5236 0.201 Uiso 0.50 1 calc PR . .
C9B C 0.8545(7) 1.0461(4) 0.5134(4) 0.060(3) Uani 1 1 d . . .
H9B1 H 0.8311 1.0156 0.4775 0.072 Uiso 1 1 calc R E .
H9B2 H 0.8089 1.0773 0.5123 0.072 Uiso 1 1 calc R . .
C10B C 0.8122(5) 1.0055(3) 0.6063(3) 0.0389(16) Uani 1 1 d . . .
H10B H 0.7584 0.9909 0.5725 0.047 Uiso 1 1 calc R E .
C11B C 0.7953(5) 1.0702(4) 0.6335(3) 0.0455(18) Uani 1 1 d . E .
H11C H 0.7753 1.1017 0.5980 0.055 Uiso 1 1 calc R . .
H11D H 0.8493 1.0865 0.6646 0.055 Uiso 1 1 calc R . .
C12B C 0.7272(5) 1.0638(4) 0.6674(3) 0.0448(17) Uani 1 1 d . . .
H12C H 0.7200 1.1055 0.6864 0.054 Uiso 1 1 calc R E .
H12D H 0.6715 1.0517 0.6355 0.054 Uiso 1 1 calc R . .
C13B C 0.7546(4) 1.0130(3) 0.7203(3) 0.0338(13) Uani 1 1 d . E .
H13C H 0.7093 1.0077 0.7401 0.041 Uiso 1 1 calc R . .
H13D H 0.8077 1.0269 0.7543 0.041 Uiso 1 1 calc R . .
C14B C 0.7703(4) 0.9487(3) 0.6914(3) 0.0356(13) Uani 1 1 d . . .
H14C H 0.7889 0.9162 0.7259 0.043 Uiso 1 1 calc R E .
H14D H 0.7162 0.9338 0.6593 0.043 Uiso 1 1 calc R . .
C15B C 0.8386(4) 0.9559(3) 0.6591(3) 0.0288(12) Uani 1 1 d . E .
H15B H 0.8929 0.9704 0.6923 0.035 Uiso 1 1 calc R . .
C16B C 0.9022(4) 0.8477(3) 0.6797(3) 0.0295(12) Uani 1 1 d . . .
H16C H 0.8945 0.8576 0.7214 0.035 Uiso 1 1 calc R E .
H16D H 0.9641 0.8501 0.6857 0.035 Uiso 1 1 calc R . .
C17B C 0.8701(4) 0.7810(3) 0.6590(3) 0.0302(12) Uani 1 1 d . E .
C18B C 0.8290(4) 0.7462(3) 0.6945(3) 0.0379(14) Uani 1 1 d . . .
H18B H 0.8236 0.7654 0.7321 0.046 Uiso 1 1 calc R E .
C19B C 0.7963(5) 0.6866(4) 0.6786(3) 0.0455(17) Uani 1 1 d . D .
C20B C 0.8030(6) 0.6615(4) 0.6205(3) 0.0481(19) Uani 1 1 d . . .
H20B H 0.7802 0.6202 0.6068 0.058 Uiso 1 1 calc R E .
C21B C 0.8416(5) 0.6952(4) 0.5828(3) 0.0394(15) Uani 1 1 d . E .
C22B C 0.8762(4) 0.7554(3) 0.6025(3) 0.0264(11) Uani 1 1 d . . .
C23B C 0.7556(5) 0.6487(3) 0.7194(3) 0.069(3) Uani 1 1 d D . .
C24B C 0.8239(6) 0.6308(7) 0.7832(5) 0.081(5) Uiso 0.74(2) 1 d PD D 1
H24G H 0.7975 0.6061 0.8095 0.121 Uiso 0.74(2) 1 calc PR D 1
H24H H 0.8494 0.6698 0.8062 0.121 Uiso 0.74(2) 1 calc PR D 1
H24I H 0.8685 0.6050 0.7747 0.121 Uiso 0.74(2) 1 calc PR D 1
C25B C 0.7113(8) 0.5863(5) 0.6903(6) 0.079(5) Uiso 0.74(2) 1 d PD D 1
H25G H 0.6667 0.5954 0.6491 0.119 Uiso 0.74(2) 1 calc PR D 1
H25H H 0.6853 0.5667 0.7198 0.119 Uiso 0.74(2) 1 calc PR D 1
H25I H 0.7534 0.5568 0.6833 0.119 Uiso 0.74(2) 1 calc PR D 1
C26B C 0.6887(7) 0.6886(6) 0.7365(6) 0.079(5) Uiso 0.74(2) 1 d PD D 1
H26G H 0.6421 0.6997 0.6971 0.119 Uiso 0.74(2) 1 calc PR D 1
H26H H 0.7154 0.7279 0.7584 0.119 Uiso 0.74(2) 1 calc PR D 1
H26I H 0.6658 0.6639 0.7650 0.119 Uiso 0.74(2) 1 calc PR D 1
C24E C 0.744(2) 0.6836(17) 0.7768(12) 0.095(16) Uiso 0.26(2) 1 d PD D 2
H24J H 0.6997 0.7168 0.7613 0.143 Uiso 0.26(2) 1 calc PR D 2
H24K H 0.7978 0.7035 0.8024 0.143 Uiso 0.26(2) 1 calc PR D 2
H24L H 0.7256 0.6530 0.8036 0.143 Uiso 0.26(2) 1 calc PR D 2
C25E C 0.8193(19) 0.5944(12) 0.7473(18) 0.107(19) Uiso 0.26(2) 1 d PD D 2
H25J H 0.8329 0.5728 0.7125 0.160 Uiso 0.26(2) 1 calc PR D 2
H25K H 0.7938 0.5637 0.7694 0.160 Uiso 0.26(2) 1 calc PR D 2
H25L H 0.8718 0.6121 0.7780 0.160 Uiso 0.26(2) 1 calc PR D 2
C26E C 0.6699(12) 0.6167(15) 0.6837(14) 0.065(11) Uiso 0.26(2) 1 d PD D 2
H26J H 0.6316 0.6479 0.6550 0.098 Uiso 0.26(2) 1 calc PR D 2
H26K H 0.6439 0.6010 0.7148 0.098 Uiso 0.26(2) 1 calc PR D 2
H26L H 0.6794 0.5807 0.6583 0.098 Uiso 0.26(2) 1 calc PR D 2
C27B C 0.8490(5) 0.6639(4) 0.5236(3) 0.0422(16) Uani 1 1 d . E .
H27C H 0.8171 0.6229 0.5157 0.051 Uiso 1 1 calc R . .
H27D H 0.8237 0.6920 0.4859 0.051 Uiso 1 1 calc R . .
C28B C 0.9546(5) 0.5926(3) 0.5015(3) 0.0459(17) Uani 1 1 d . . .
H28B H 0.9147 0.5933 0.4561 0.055 Uiso 1 1 calc R . .
C29B C 0.9360(7) 0.5320(4) 0.5321(5) 0.068(3) Uani 1 1 d . . .
H29C H 0.8748 0.5317 0.5288 0.082 Uiso 1 1 calc R E .
H29D H 0.9705 0.5320 0.5784 0.082 Uiso 1 1 calc R . .
C30B C 0.9562(7) 0.4700(4) 0.5003(5) 0.084(4) Uani 1 1 d . . .
H30C H 0.9472 0.4321 0.5244 0.100 Uiso 1 1 calc R . .
H30D H 0.9162 0.4667 0.4556 0.100 Uiso 1 1 calc R . .
N4B N 0.7244(4) 0.8803(4) 0.4688(3) 0.0792(18) Uani 0.67(2) 1 d PDU E 1
O4B O 0.7914(6) 0.9124(6) 0.4867(5) 0.069(2) Uiso 0.67(2) 1 d PDU E 1
O5B O 0.7069(8) 0.8461(8) 0.5090(5) 0.098(4) Uiso 0.67(2) 1 d PDU E 1
O6B O 0.6703(7) 0.8899(8) 0.4149(4) 0.098(4) Uiso 0.67(2) 1 d PDU E 1
N4E N 0.7244(4) 0.8803(4) 0.4688(3) 0.0792(18) Uani 0.33(2) 1 d PD E 2
O4E O 0.7973(9) 0.9035(15) 0.4807(9) 0.073(3) Uiso 0.33(2) 1 d PDU E 2
O5E O 0.6907(13) 0.8818(19) 0.5116(8) 0.099(5) Uiso 0.33(2) 1 d PDU E 2
O6E O 0.6813(11) 0.8656(15) 0.4127(5) 0.075(5) Uiso 0.33(2) 1 d PDU E 2
N5B N 0.8402(4) 0.7359(4) 0.3630(2) 0.027(2) Uiso 0.511(12) 1 d PD F 1
O7B O 0.9101(5) 0.7126(5) 0.3959(3) 0.054(3) Uiso 0.511(12) 1 d PD F 1
O8B O 0.7982(6) 0.7668(5) 0.3907(4) 0.060(3) Uiso 0.511(12) 1 d PD F 1
O9B O 0.8084(4) 0.7241(3) 0.3046(2) 0.0713(19) Uani 0.511(12) 1 d PD F 1
N5E N 0.8772(4) 0.7143(5) 0.3487(3) 0.049(3) Uiso 0.489(12) 1 d PD F 2
O7E O 0.8825(7) 0.7237(7) 0.4058(3) 0.059(4) Uiso 0.489(12) 1 d PD F 2
O8E O 0.9342(7) 0.6821(7) 0.3379(6) 0.086(5) Uiso 0.489(12) 1 d PD F 2
O9E O 0.8084(4) 0.7241(3) 0.3046(2) 0.0713(19) Uani 0.489(12) 1 d PD F 2
O1WB O 1.0506(3) 0.9385(3) 0.6491(2) 0.0418(11) Uani 1 1 d . E .
N6 N 0.4757(4) 0.5276(2) 1.22399(19) 0.0452(14) Uani 1 1 d D . .
O10 O 0.5012(4) 0.5665(3) 1.2690(2) 0.0709(19) Uani 1 1 d D . .
O11 O 0.4975(3) 0.5348(3) 1.1755(2) 0.0471(12) Uani 1 1 d D . .
O12 O 0.4349(4) 0.4792(3) 1.2294(3) 0.0666(17) Uani 1 1 d D . .
O2M O 0.6294(6) 0.7162(4) 0.2670(3) 0.088(2) Uani 1 1 d D . .
H2M H 0.6749 0.6949 0.2810 0.132 Uiso 1 1 calc R . .
C2M C 0.5967(9) 0.7244(6) 0.3135(5) 0.092(4) Uani 1 1 d D . .
H2M4 H 0.5425 0.7011 0.3032 0.137 Uiso 1 1 calc R . .
H2M5 H 0.5865 0.7701 0.3179 0.137 Uiso 1 1 calc R . .
H2M6 H 0.6369 0.7082 0.3541 0.137 Uiso 1 1 calc R . .
O3M O 1.2098(6) 0.9180(5) 0.6550(4) 0.065(3) Uiso 0.67(2) 1 d PD . .
H3M H 1.2185 0.8926 0.6283 0.098 Uiso 0.67(2) 1 calc PR . .
C3M C 1.2525(10) 0.8987(9) 0.7137(6) 0.078(5) Uiso 0.67(2) 1 d PD . .
H3M4 H 1.2788 0.8571 0.7119 0.117 Uiso 0.67(2) 1 calc PR . .
H3M5 H 1.2131 0.8946 0.7385 0.117 Uiso 0.67(2) 1 calc PR . .
H3M6 H 1.2972 0.9299 0.7346 0.117 Uiso 0.67(2) 1 calc PR . .
O4M O 0.7574(9) 0.8283(8) 0.9841(7) 0.100(6) Uiso 0.66(2) 1 d PD . .
H4M H 0.7606 0.8066 0.9528 0.150 Uiso 0.66(2) 1 calc PR . .
C4M C 0.6772(10) 0.8449(13) 0.9736(11) 0.113(8) Uiso 0.66(2) 1 d PD . .
H4M4 H 0.6742 0.8737 1.0079 0.169 Uiso 0.66(2) 1 calc PR . .
H4M5 H 0.6429 0.8065 0.9732 0.169 Uiso 0.66(2) 1 calc PR . .
H4M6 H 0.6549 0.8667 0.9320 0.169 Uiso 0.66(2) 1 calc PR . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3A Sm1A O3A 60.46(16) . 2_657
O3A Sm1A O1A 75.14(13) . .
O3A Sm1A O1A 75.08(13) 2_657 .
O3A Sm1A O1WA 134.94(14) . .
O3A Sm1A O1WA 76.12(14) 2_657 .
O1A Sm1A O1WA 106.22(11) . .
O3A Sm1A O4A 76.97(14) . .
O3A Sm1A O4A 135.79(13) 2_657 .
O1A Sm1A O4A 83.50(13) . .
O1WA Sm1A O4A 147.82(15) . .
O3A Sm1A O2A 74.12(14) . .
O3A Sm1A O2A 74.47(14) 2_657 .
O1A Sm1A O2A 144.43(15) . .
O1WA Sm1A O2A 83.75(15) . .
O4A Sm1A O2A 106.34(16) . .
O3A Sm1A N1A 138.27(15) . .
O3A Sm1A N1A 134.19(15) 2_657 .
O1A Sm1A N1A 74.07(15) . .
O1WA Sm1A N1A 80.99(16) . .
O4A Sm1A N1A 72.20(16) . .
O2A Sm1A N1A 141.45(16) . .
O3A Sm1A N2A 131.01(15) . .
O3A Sm1A N2A 141.99(16) 2_657 .
O1A Sm1A N2A 139.29(17) . .
O1WA Sm1A N2A 77.62(15) . .
O4A Sm1A N2A 75.58(16) . .
O2A Sm1A N2A 75.78(17) . .
N1A Sm1A N2A 66.46(18) . .
O3A Sm1A Sm1A 41.85(10) . 2_657
O3A Sm1A Sm1A 41.77(9) 2_657 2_657
O1A Sm1A Sm1A 42.31(10) . 2_657
O1WA Sm1A Sm1A 109.75(10) . 2_657
O4A Sm1A Sm1A 98.09(11) . 2_657
O2A Sm1A Sm1A 102.12(10) . 2_657
N1A Sm1A Sm1A 116.33(12) . 2_657
N2A Sm1A Sm1A 172.22(10) . 2_657
O3A Sm1A Sm2A 41.44(9) . .
O3A Sm1A Sm2A 41.45(9) 2_657 .
O1A Sm1A Sm2A 102.52(10) . .
O1WA Sm1A Sm2A 97.47(11) . .
O4A Sm1A Sm2A 110.50(12) . .
O2A Sm1A Sm2A 41.91(11) . .
N1A Sm1A Sm2A 175.58(12) . .
N2A Sm1A Sm2A 117.36(14) . .
Sm1A Sm1A Sm2A 60.211(12) 2_657 .
O2WA Sm2A O2WA 147.7(5) . 2_657
O2WA Sm2A O3A 76.1(2) . 2_657
O2WA Sm2A O3A 136.1(3) 2_657 2_657
O2WA Sm2A O3A 136.1(2) . .
O2WA Sm2A O3A 76.1(2) 2_657 .
O3A Sm2A O3A 60.40(18) 2_657 .
O2WA Sm2A O2A 101.2(3) . .
O2WA Sm2A O2A 88.5(3) 2_657 .
O3A Sm2A O2A 75.07(14) 2_657 .
O3A Sm2A O2A 74.66(14) . .
O2WA Sm2A O2A 88.5(3) . 2_657
O2WA Sm2A O2A 101.2(3) 2_657 2_657
O3A Sm2A O2A 74.66(14) 2_657 2_657
O3A Sm2A O2A 75.07(14) . 2_657
O2A Sm2A O2A 144.8(2) . 2_657
O2WA Sm2A N3A 77.5(3) . 2_657
O2WA Sm2A N3A 75.6(3) 2_657 2_657
O3A Sm2A N3A 139.72(19) 2_657 2_657
O3A Sm2A N3A 133.14(15) . 2_657
O2A Sm2A N3A 140.22(19) . 2_657
O2A Sm2A N3A 74.76(18) 2_657 2_657
O2WA Sm2A N3A 75.6(3) . .
O2WA Sm2A N3A 77.5(3) 2_657 .
O3A Sm2A N3A 133.14(15) 2_657 .
O3A Sm2A N3A 139.72(19) . .
O2A Sm2A N3A 74.76(18) . .
O2A Sm2A N3A 140.22(19) 2_657 .
N3A Sm2A N3A 66.4(3) 2_657 .
O2WA Sm2A O1MA 7.8(4) . .
O2WA Sm2A O1MA 146.7(3) 2_657 .
O3A Sm2A O1MA 76.8(4) 2_657 .
O3A Sm2A O1MA 135.0(4) . .
O2A Sm2A O1MA 108.7(4) . .
O2A Sm2A O1MA 81.2(4) 2_657 .
N3A Sm2A O1MA 73.1(4) 2_657 .
N3A Sm2A O1MA 79.9(4) . .
O2WA Sm2A O1MA 146.7(3) . 2_657
O2WA Sm2A O1MA 7.8(4) 2_657 2_657
O3A Sm2A O1MA 135.0(4) 2_657 2_657
O3A Sm2A O1MA 76.8(4) . 2_657
O2A Sm2A O1MA 81.2(4) . 2_657
O2A Sm2A O1MA 108.7(4) 2_657 2_657
N3A Sm2A O1MA 79.9(4) 2_657 2_657
N3A Sm2A O1MA 73.1(4) . 2_657
O1MA Sm2A O1MA 147.8(7) . 2_657
O2WA Sm2A Sm1A 107.3(2) . .
O2WA Sm2A Sm1A 100.8(3) 2_657 .
O3A Sm2A Sm1A 41.44(10) 2_657 .
O3A Sm2A Sm1A 41.36(9) . .
O2A Sm2A Sm1A 42.63(10) . .
O2A Sm2A Sm1A 102.21(10) 2_657 .
N3A Sm2A Sm1A 174.48(13) 2_657 .
N3A Sm2A Sm1A 117.22(15) . .
O1MA Sm2A Sm1A 111.2(4) . .
O1MA Sm2A Sm1A 96.9(3) 2_657 .
O2WA Sm2A Sm1A 100.8(3) . 2_657
O2WA Sm2A Sm1A 107.3(2) 2_657 2_657
O3A Sm2A Sm1A 41.36(9) 2_657 2_657
O3A Sm2A Sm1A 41.44(10) . 2_657
O2A Sm2A Sm1A 102.21(10) . 2_657
O2A Sm2A Sm1A 42.63(10) 2_657 2_657
N3A Sm2A Sm1A 117.22(15) 2_657 2_657
N3A Sm2A Sm1A 174.48(13) . 2_657
O1MA Sm2A Sm1A 96.9(3) . 2_657
O1MA Sm2A Sm1A 111.2(4) 2_657 2_657
Sm1A Sm2A Sm1A 59.58(2) . 2_657
C1A O1A Sm1A 132.31(10) . 2_657
C1A O1A Sm1A 132.31(10) . .
Sm1A O1A Sm1A 95.4(2) 2_657 .
C22A O2A Sm2A 133.4(4) . .
C22A O2A Sm1A 131.1(4) . .
Sm2A O2A Sm1A 95.45(15) . .
Sm1A O3A Sm1A 96.38(14) . 2_657
Sm1A O3A Sm2A 97.20(13) . .
Sm1A O3A Sm2A 97.10(14) 2_657 .
Sm1A O3A H3AO 120.2 . .
Sm1A O3A H3AO 120.2 2_657 .
Sm2A O3A H3AO 120.2 . .
C9A N1A C10A 114.6(4) . .
C9A N1A Sm1A 106.6(4) . .
C10A N1A Sm1A 117.3(4) . .
C9A N1A H1A 105.8 . .
C10A N1A H1A 105.8 . .
Sm1A N1A H1A 105.8 . .
C15A N2A C16A 114.1(5) . .
C15A N2A Sm1A 114.2(4) . .
C16A N2A Sm1A 104.7(3) . .
C15A N2A H2A 107.8 . .
C16A N2A H2A 107.8 . .
Sm1A N2A H2A 107.8 . .
C28A N3A C27A 113.9(6) . .
C28A N3A Sm2A 114.8(5) . .
C27A N3A Sm2A 106.6(4) . .
C28A N3A H3A 107.0 . .
C27A N3A H3A 107.0 . .
Sm2A N3A H3A 107.0 . .
O1A C1A C2A 121.4(4) . .
O1A C1A C2A 121.4(4) . 2_657
C2A C1A C2A 117.2(7) . 2_657
C3A C2A C1A 119.5(6) . .
C3A C2A C9A 121.1(6) . .
C1A C2A C9A 119.2(5) . .
C4A C3A C2A 122.6(6) . .
C4A C3A H3A1 118.7 . .
C2A C3A H3A1 118.7 . .
C3A C4A C3A 118.6(9) . 2_657
C3A C4A C5A 120.7(4) . .
C3A C4A C5A 120.7(4) 2_657 .
C6A C5A C6A 118.7(13) 2_657 .
C6A C5A C8A 106.5(3) 2_657 2_657
C6A C5A C8A 43.8(7) . 2_657
C6A C5A C8A 43.8(7) 2_657 .
C6A C5A C8A 106.5(3) . .
C8A C5A C8A 129.1(12) 2_657 .
C6A C5A C7A 62.2(7) 2_657 .
C6A C5A C7A 106.3(3) . .
C8A C5A C7A 64.5(6) 2_657 .
C8A C5A C7A 106.0(3) . .
C6A C5A C7A 106.3(3) 2_657 2_657
C6A C5A C7A 62.2(7) . 2_657
C8A C5A C7A 106.0(3) 2_657 2_657
C8A C5A C7A 64.5(6) . 2_657
C7A C5A C7A 159.1(15) . 2_657
C6A C5A C4A 120.6(6) 2_657 .
C6A C5A C4A 120.6(6) . .
C8A C5A C4A 115.5(6) 2_657 .
C8A C5A C4A 115.5(6) . .
C7A C5A C4A 100.5(8) . .
C7A C5A C4A 100.5(8) 2_657 .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A C7A H7A1 109.5 . .
C5A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5A C8A H8A1 109.5 . .
C5A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N1A C9A C2A 109.3(5) . .
N1A C9A H9A1 109.8 . .
C2A C9A H9A1 109.8 . .
N1A C9A H9A2 109.8 . .
C2A C9A H9A2 109.8 . .
H9A1 C9A H9A2 108.3 . .
N1A C10A C15A 108.1(5) . .
N1A C10A C11A 112.2(5) . .
C15A C10A C11A 112.0(5) . .
N1A C10A H10A 108.1 . .
C15A C10A H10A 108.1 . .
C11A C10A H10A 108.1 . .
C10A C11A C12A 112.3(6) . .
C10A C11A H11A 109.1 . .
C12A C11A H11A 109.1 . .
C10A C11A H11B 109.1 . .
C12A C11A H11B 109.1 . .
H11A C11A H11B 107.9 . .
C13A C12A C11A 110.7(6) . .
C13A C12A H12A 109.5 . .
C11A C12A H12A 109.5 . .
C13A C12A H12B 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 108.1 . .
C12A C13A C14A 109.7(6) . .
C12A C13A H13A 109.7 . .
C14A C13A H13A 109.7 . .
C12A C13A H13B 109.7 . .
C14A C13A H13B 109.7 . .
H13A C13A H13B 108.2 . .
C15A C14A C13A 112.5(6) . .
C15A C14A H14A 109.1 . .
C13A C14A H14A 109.1 . .
C15A C14A H14B 109.1 . .
C13A C14A H14B 109.1 . .
H14A C14A H14B 107.8 . .
N2A C15A C10A 109.0(5) . .
N2A C15A C14A 114.2(6) . .
C10A C15A C14A 110.4(5) . .
N2A C15A H15A 107.7 . .
C10A C15A H15A 107.7 . .
C14A C15A H15A 107.7 . .
C17A C16A N2A 110.4(5) . .
C17A C16A H16A 109.6 . .
N2A C16A H16A 109.6 . .
C17A C16A H16B 109.6 . .
N2A C16A H16B 109.6 . .
H16A C16A H16B 108.1 . .
C22A C17A C18A 119.6(7) . .
C22A C17A C16A 121.5(6) . .
C18A C17A C16A 118.9(7) . .
C19A C18A C17A 123.3(8) . .
C19A C18A H18A 118.4 . .
C17A C18A H18A 118.4 . .
C18A C19A C20A 116.5(7) . .
C18A C19A C23A 119.6(9) . .
C20A C19A C23A 123.7(8) . .
C19A C20A C21A 122.3(8) . .
C19A C20A H20A 118.9 . .
C21A C20A H20A 118.9 . .
C20A C21A C22A 120.1(7) . .
C20A C21A C27A 118.7(7) . .
C22A C21A C27A 121.3(6) . .
O2A C22A C17A 121.1(6) . .
O2A C22A C21A 120.6(6) . .
C17A C22A C21A 118.3(6) . .
C24A C23A C25Q 123.0(11) . .
C24A C23A C19A 115.8(8) . .
C25Q C23A C19A 120.2(10) . .
C24A C23A C25A 106.5(3) . .
C25Q C23A C25A 50.1(9) . .
C19A C23A C25A 104.7(10) . .
C24A C23A C26A 106.5(3) . .
C25Q C23A C26A 56.4(9) . .
C19A C23A C26A 116.2(11) . .
C25A C23A C26A 106.3(3) . .
C24A C23A C24Q 43.7(9) . .
C25Q C23A C24Q 106.4(3) . .
C19A C23A C24Q 108.2(11) . .
C25A C23A C24Q 67.1(9) . .
C26A C23A C24Q 135.0(11) . .
C24A C23A C26Q 62.8(9) . .
C25Q C23A C26Q 106.3(3) . .
C19A C23A C26Q 108.7(12) . .
C25A C23A C26Q 146.2(12) . .
C26A C23A C26Q 53.7(8) . .
C24Q C23A C26Q 106.1(3) . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23A C26A H26A 109.5 . .
C23A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C23A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C23A C24Q H24D 109.5 . .
C23A C24Q H24E 109.5 . .
H24D C24Q H24E 109.5 . .
C23A C24Q H24F 109.5 . .
H24D C24Q H24F 109.5 . .
H24E C24Q H24F 109.5 . .
C23A C25Q H25D 109.5 . .
C23A C25Q H25E 109.5 . .
H25D C25Q H25E 109.5 . .
C23A C25Q H25F 109.5 . .
H25D C25Q H25F 109.5 . .
H25E C25Q H25F 109.5 . .
C23A C26Q H26D 109.5 . .
C23A C26Q H26E 109.5 . .
H26D C26Q H26E 109.5 . .
C23A C26Q H26F 109.5 . .
H26D C26Q H26F 109.5 . .
H26E C26Q H26F 109.5 . .
N3A C27A C21A 109.9(6) . .
N3A C27A H27A 109.7 . .
C21A C27A H27A 109.7 . .
N3A C27A H27B 109.7 . .
C21A C27A H27B 109.7 . .
H27A C27A H27B 108.2 . .
N3A C28A C28A 107.5(6) . 2_657
N3A C28A C29A 113.2(8) . .
C28A C28A C29A 109.9(6) 2_657 .
N3A C28A H28A 108.7 . .
C28A C28A H28A 108.7 2_657 .
C29A C28A H28A 108.7 . .
C30A C29A C28A 114.1(10) . .
C30A C29A H29A 108.7 . .
C28A C29A H29A 108.7 . .
C30A C29A H29B 108.7 . .
C28A C29A H29B 108.7 . .
H29A C29A H29B 107.6 . .
C29A C30A C30A 108.5(8) . 2_657
C29A C30A H30A 110.0 . .
C30A C30A H30A 110.0 2_657 .
C29A C30A H30B 110.0 . .
C30A C30A H30B 110.0 2_657 .
H30A C30A H30B 108.4 . .
O4A N4A O6A 119.5(4) . .
O4A N4A O5A 118.3(4) . .
O6A N4A O5A 120.3(4) . .
N4A O4A Sm1A 145.3(6) . .
O6Q N4Q O5Q 119.6(4) . .
C1MA O1MA Sm2A 132.1(13) . .
C1MA O1MA H1MA 109.5 . .
Sm2A O1MA H1MA 100.4 . .
O1MA C1MA H1M1 109.5 . .
O1MA C1MA H1M2 109.5 . .
H1M1 C1MA H1M2 109.5 . .
O1MA C1MA H1M3 109.5 . .
H1M1 C1MA H1M3 109.5 . .
H1M2 C1MA H1M3 109.5 . .
O4E Sm1B O4B 6.4(9) . .
O4E Sm1B O3B 131.7(6) . 2_756
O4B Sm1B O3B 138.0(3) . 2_756
O4E Sm1B O1B 99.4(6) . .
O4B Sm1B O1B 99.6(2) . .
O3B Sm1B O1B 74.78(14) 2_756 .
O4E Sm1B O3B 71.9(6) . .
O4B Sm1B O3B 78.0(3) . .
O3B Sm1B O3B 60.27(18) 2_756 .
O1B Sm1B O3B 74.10(14) . .
O4E Sm1B O2B 87.0(7) . .
O4B Sm1B O2B 90.5(3) . .
O3B Sm1B O2B 75.05(15) 2_756 .
O1B Sm1B O2B 144.48(14) . .
O3B Sm1B O2B 74.91(14) . .
O4E Sm1B O1WB 153.4(7) . .
O4B Sm1B O1WB 147.0(4) . .
O3B Sm1B O1WB 74.66(15) 2_756 .
O1B Sm1B O1WB 82.93(13) . .
O3B Sm1B O1WB 133.18(15) . .
O2B Sm1B O1WB 106.54(16) . .
O4E Sm1B N2B 80.6(5) . .
O4B Sm1B N2B 76.4(3) . .
O3B Sm1B N2B 133.06(15) 2_756 .
O1B Sm1B N2B 141.40(16) . .
O3B Sm1B N2B 139.15(16) . .
O2B Sm1B N2B 74.04(15) . .
O1WB Sm1B N2B 81.35(16) . .
O4E Sm1B N1B 78.3(8) . .
O4B Sm1B N1B 72.2(4) . .
O3B Sm1B N1B 140.84(19) 2_756 .
O1B Sm1B N1B 75.73(16) . .
O3B Sm1B N1B 132.78(16) . .
O2B Sm1B N1B 139.46(17) . .
O1WB Sm1B N1B 76.7(2) . .
N2B Sm1B N1B 66.43(17) . .
O4E Sm1B Sm2B 96.9(8) . .
O4B Sm1B Sm2B 103.1(3) . .
O3B Sm1B Sm2B 41.44(10) 2_756 .
O1B Sm1B Sm2B 101.93(11) . .
O3B Sm1B Sm2B 41.55(10) . .
O2B Sm1B Sm2B 42.56(10) . .
O1WB Sm1B Sm2B 108.60(12) . .
N2B Sm1B Sm2B 116.46(12) . .
N1B Sm1B Sm2B 174.09(13) . .
O4E Sm1B Sm1B 103.1(4) . 2_756
O4B Sm1B Sm1B 107.6(3) . 2_756
O3B Sm1B Sm1B 41.87(10) 2_756 2_756
O1B Sm1B Sm1B 41.97(11) . 2_756
O3B Sm1B Sm1B 41.08(10) . 2_756
O2B Sm1B Sm1B 102.52(10) . 2_756
O1WB Sm1B Sm1B 96.26(11) . 2_756
N2B Sm1B Sm1B 174.93(12) . 2_756
N1B Sm1B Sm1B 117.50(12) . 2_756
Sm2B Sm1B Sm1B 59.961(9) . 2_756
O3B Sm2B O3B 60.33(19) 2_756 .
O3B Sm2B O7E 135.3(3) 2_756 .
O3B Sm2B O7E 75.0(3) . .
O3B Sm2B O7E 75.0(3) 2_756 2_756
O3B Sm2B O7E 135.3(3) . 2_756
O7E Sm2B O7E 149.7(6) . 2_756
O3B Sm2B O2B 74.65(14) 2_756 .
O3B Sm2B O2B 75.18(14) . .
O7E Sm2B O2B 97.9(3) . .
O7E Sm2B O2B 91.1(3) 2_756 .
O3B Sm2B O2B 75.18(14) 2_756 2_756
O3B Sm2B O2B 74.65(14) . 2_756
O7E Sm2B O2B 91.1(3) . 2_756
O7E Sm2B O2B 97.9(3) 2_756 2_756
O2B Sm2B O2B 145.0(2) . 2_756
O3B Sm2B O7B 139.0(3) 2_756 .
O3B Sm2B O7B 81.8(3) . .
O7E Sm2B O7B 14.5(3) . .
O7E Sm2B O7B 141.6(3) 2_756 .
O2B Sm2B O7B 112.2(2) . .
O2B Sm2B O7B 80.5(3) 2_756 .
O3B Sm2B O7B 81.8(3) 2_756 2_756
O3B Sm2B O7B 139.0(3) . 2_756
O7E Sm2B O7B 141.6(3) . 2_756
O7E Sm2B O7B 14.5(3) 2_756 2_756
O2B Sm2B O7B 80.5(3) . 2_756
O2B Sm2B O7B 112.2(2) 2_756 2_756
O7B Sm2B O7B 138.6(5) . 2_756
O3B Sm2B N3B 133.51(18) 2_756 2_756
O3B Sm2B N3B 139.38(15) . 2_756
O7E Sm2B N3B 79.6(3) . 2_756
O7E Sm2B N3B 75.0(3) 2_756 2_756
O2B Sm2B N3B 140.23(17) . 2_756
O2B Sm2B N3B 74.66(17) 2_756 2_756
O7B Sm2B N3B 67.5(2) . 2_756
O7B Sm2B N3B 78.0(3) 2_756 2_756
O3B Sm2B N3B 139.38(15) 2_756 .
O3B Sm2B N3B 133.51(18) . .
O7E Sm2B N3B 75.0(3) . .
O7E Sm2B N3B 79.6(3) 2_756 .
O2B Sm2B N3B 74.66(17) . .
O2B Sm2B N3B 140.23(17) 2_756 .
O7B Sm2B N3B 78.0(3) . .
O7B Sm2B N3B 67.5(2) 2_756 .
N3B Sm2B N3B 66.3(3) 2_756 .
O3B Sm2B Sm1B 41.99(9) 2_756 2_756
O3B Sm2B Sm1B 41.09(10) . 2_756
O7E Sm2B Sm1B 101.0(3) . 2_756
O7E Sm2B Sm1B 105.2(3) 2_756 2_756
O2B Sm2B Sm1B 102.52(10) . 2_756
O2B Sm2B Sm1B 42.44(10) 2_756 2_756
O7B Sm2B Sm1B 99.1(3) . 2_756
O7B Sm2B Sm1B 117.0(2) 2_756 2_756
N3B Sm2B Sm1B 117.00(15) 2_756 2_756
N3B Sm2B Sm1B 174.54(15) . 2_756
O3B Sm2B Sm1B 41.09(10) 2_756 .
O3B Sm2B Sm1B 41.99(9) . .
O7E Sm2B Sm1B 105.2(3) . .
O7E Sm2B Sm1B 101.0(3) 2_756 .
O2B Sm2B Sm1B 42.44(10) . .
O2B Sm2B Sm1B 102.52(10) 2_756 .
O7B Sm2B Sm1B 117.0(2) . .
O7B Sm2B Sm1B 99.1(3) 2_756 .
N3B Sm2B Sm1B 174.54(15) 2_756 .
N3B Sm2B Sm1B 117.00(15) . .
Sm1B Sm2B Sm1B 60.078(19) 2_756 .
C1B O1B Sm1B 131.97(11) . .
C1B O1B Sm1B 131.97(11) . 2_756
Sm1B O1B Sm1B 96.1(2) . 2_756
C22B O2B Sm1B 133.1(4) . .
C22B O2B Sm2B 131.8(4) . .
Sm1B O2B Sm2B 94.99(13) . .
Sm1B O3B Sm2B 97.47(15) 2_756 .
Sm1B O3B Sm1B 97.05(15) 2_756 .
Sm2B O3B Sm1B 96.45(14) . .
Sm1B O3B H3BO 120.1 2_756 .
Sm2B O3B H3BO 120.1 . .
Sm1B O3B H3BO 120.1 . .
C10B N1B C9B 113.2(6) . .
C10B N1B Sm1B 114.2(4) . .
C9B N1B Sm1B 104.7(4) . .
C10B N1B H1B 108.1 . .
C9B N1B H1B 108.1 . .
Sm1B N1B H1B 108.1 . .
C16B N2B C15B 113.8(4) . .
C16B N2B Sm1B 105.7(3) . .
C15B N2B Sm1B 116.8(3) . .
C16B N2B H2B 106.6 . .
C15B N2B H2B 106.6 . .
Sm1B N2B H2B 106.6 . .
C28B N3B C27B 113.7(6) . .
C28B N3B Sm2B 116.2(4) . .
C27B N3B Sm2B 107.3(4) . .
C28B N3B H3B 106.3 . .
C27B N3B H3B 106.3 . .
Sm2B N3B H3B 106.3 . .
O1B C1B C2B 120.6(5) . .
O1B C1B C2B 120.6(5) . 2_756
C2B C1B C2B 118.8(10) . 2_756
C3B C2B C1B 117.0(10) . .
C3B C2B C9B 122.2(9) . .
C1B C2B C9B 120.6(7) . .
C4B C3B C2B 123.9(11) . .
C4B C3B H3B1 118.0 . .
C2B C3B H3B1 118.0 . .
C3B C4B C3B 119.0(14) . 2_756
C3B C4B C5B 120.5(7) . .
C3B C4B C5B 120.5(7) 2_756 .
C7B C5B C7B 124.0(19) . 2_756
C7B C5B C6B 45.2(10) . 2_756
C7B C5B C6B 106.5(3) 2_756 2_756
C7B C5B C6B 106.5(3) . .
C7B C5B C6B 45.2(10) 2_756 .
C6B C5B C6B 127(2) 2_756 .
C7B C5B C8B 61.6(9) . 2_756
C7B C5B C8B 106.4(3) 2_756 2_756
C6B C5B C8B 106.3(3) 2_756 2_756
C6B C5B C8B 62.3(9) . 2_756
C7B C5B C8B 106.4(3) . .
C7B C5B C8B 61.6(9) 2_756 .
C6B C5B C8B 62.3(9) 2_756 .
C6B C5B C8B 106.3(3) . .
C8B C5B C8B 156(2) 2_756 .
C7B C5B C4B 118.0(9) . .
C7B C5B C4B 118.0(9) 2_756 .
C6B C5B C4B 116.7(10) 2_756 .
C6B C5B C4B 116.7(10) . .
C8B C5B C4B 101.9(10) 2_756 .
C8B C5B C4B 101.9(10) . .
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5B C7B H7B1 109.5 . .
C5B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C5B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C5B C8B H8B1 109.5 . .
C5B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C5B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C2B C9B N1B 110.0(8) . .
C2B C9B H9B1 109.7 . .
N1B C9B H9B1 109.7 . .
C2B C9B H9B2 109.7 . .
N1B C9B H9B2 109.7 . .
H9B1 C9B H9B2 108.2 . .
N1B C10B C15B 108.1(5) . .
N1B C10B C11B 111.9(6) . .
C15B C10B C11B 110.2(5) . .
N1B C10B H10B 108.9 . .
C15B C10B H10B 108.9 . .
C11B C10B H10B 108.9 . .
C10B C11B C12B 111.5(7) . .
C10B C11B H11C 109.3 . .
C12B C11B H11C 109.3 . .
C10B C11B H11D 109.3 . .
C12B C11B H11D 109.3 . .
H11C C11B H11D 108.0 . .
C13B C12B C11B 110.3(6) . .
C13B C12B H12C 109.6 . .
C11B C12B H12C 109.6 . .
C13B C12B H12D 109.6 . .
C11B C12B H12D 109.6 . .
H12C C12B H12D 108.1 . .
C12B C13B C14B 109.7(5) . .
C12B C13B H13C 109.7 . .
C14B C13B H13C 109.7 . .
C12B C13B H13D 109.7 . .
C14B C13B H13D 109.7 . .
H13C C13B H13D 108.2 . .
C15B C14B C13B 110.9(6) . .
C15B C14B H14C 109.5 . .
C13B C14B H14C 109.5 . .
C15B C14B H14D 109.5 . .
C13B C14B H14D 109.5 . .
H14C C14B H14D 108.0 . .
N2B C15B C10B 108.4(5) . .
N2B C15B C14B 112.4(5) . .
C10B C15B C14B 110.8(5) . .
N2B C15B H15B 108.4 . .
C10B C15B H15B 108.4 . .
C14B C15B H15B 108.4 . .
N2B C16B C17B 110.9(5) . .
N2B C16B H16C 109.5 . .
C17B C16B H16C 109.5 . .
N2B C16B H16D 109.5 . .
C17B C16B H16D 109.5 . .
H16C C16B H16D 108.1 . .
C22B C17B C18B 119.6(6) . .
C22B C17B C16B 120.3(5) . .
C18B C17B C16B 120.0(6) . .
C19B C18B C17B 124.0(6) . .
C19B C18B H18B 118.0 . .
C17B C18B H18B 118.0 . .
C18B C19B C20B 115.4(6) . .
C18B C19B C23B 123.0(7) . .
C20B C19B C23B 121.6(6) . .
C21B C20B C19B 122.5(7) . .
C21B C20B H20B 118.8 . .
C19B C20B H20B 118.8 . .
C22B C21B C20B 119.6(6) . .
C22B C21B C27B 121.4(6) . .
C20B C21B C27B 118.9(6) . .
O2B C22B C17B 120.6(5) . .
O2B C22B C21B 120.5(5) . .
C17B C22B C21B 118.9(5) . .
C19B C23B C24B 109.6(8) . .
C19B C23B C25B 116.3(8) . .
C24B C23B C25B 106.5(3) . .
C19B C23B C24E 116.5(15) . .
C24B C23B C24E 67.4(13) . .
C25B C23B C24E 125.3(15) . .
C19B C23B C26E 116.2(13) . .
C24B C23B C26E 130.1(15) . .
C25B C23B C26E 34.6(12) . .
C24E C23B C26E 106.4(3) . .
C19B C23B C26B 111.1(8) . .
C24B C23B C26B 106.4(3) . .
C25B C23B C26B 106.4(3) . .
C24E C23B C26B 39.9(12) . .
C26E C23B C26B 75.0(12) . .
C19B C23B C25E 104.2(16) . .
C24B C23B C25E 41.3(13) . .
C25B C23B C25E 73.1(13) . .
C24E C23B C25E 106.4(3) . .
C26E C23B C25E 106.3(3) . .
C26B C23B C25E 139.7(16) . .
C23B C24B H24G 109.5 . .
C23B C24B H24H 109.5 . .
H24G C24B H24H 109.5 . .
C23B C24B H24I 109.5 . .
H24G C24B H24I 109.5 . .
H24H C24B H24I 109.5 . .
C23B C25B H25G 109.5 . .
C23B C25B H25H 109.5 . .
H25G C25B H25H 109.5 . .
C23B C25B H25I 109.5 . .
H25G C25B H25I 109.5 . .
H25H C25B H25I 109.5 . .
C23B C26B H26G 109.5 . .
C23B C26B H26H 109.5 . .
H26G C26B H26H 109.5 . .
C23B C26B H26I 109.5 . .
H26G C26B H26I 109.5 . .
H26H C26B H26I 109.5 . .
C23B C24E H24J 109.5 . .
C23B C24E H24K 109.5 . .
H24J C24E H24K 109.5 . .
C23B C24E H24L 109.5 . .
H24J C24E H24L 109.5 . .
H24K C24E H24L 109.5 . .
C23B C25E H25J 109.5 . .
C23B C25E H25K 109.5 . .
H25J C25E H25K 109.5 . .
C23B C25E H25L 109.5 . .
H25J C25E H25L 109.5 . .
H25K C25E H25L 109.5 . .
C23B C26E H26J 109.5 . .
C23B C26E H26K 109.5 . .
H26J C26E H26K 109.5 . .
C23B C26E H26L 109.5 . .
H26J C26E H26L 109.5 . .
H26K C26E H26L 109.5 . .
N3B C27B C21B 109.8(5) . .
N3B C27B H27C 109.7 . .
C21B C27B H27C 109.7 . .
N3B C27B H27D 109.7 . .
C21B C27B H27D 109.7 . .
H27C C27B H27D 108.2 . .
N3B C28B C29B 114.4(7) . .
N3B C28B C28B 109.5(5) . 2_756
C29B C28B C28B 111.6(6) . 2_756
N3B C28B H28B 107.0 . .
C29B C28B H28B 107.0 . .
C28B C28B H28B 107.0 2_756 .
C28B C29B C30B 112.9(9) . .
C28B C29B H29C 109.0 . .
C30B C29B H29C 109.0 . .
C28B C29B H29D 109.0 . .
C30B C29B H29D 109.0 . .
H29C C29B H29D 107.8 . .
C30B C30B C29B 111.5(7) 2_756 .
C30B C30B H30C 109.3 2_756 .
C29B C30B H30C 109.3 . .
C30B C30B H30D 109.3 2_756 .
C29B C30B H30D 109.3 . .
H30C C30B H30D 108.0 . .
O4B N4B O5B 118.5(4) . .
O4B N4B O6B 120.0(4) . .
O5B N4B O6B 120.5(4) . .
N4B O4B Sm1B 139.9(9) . .
O9B N5B O7B 121.3(4) . .
O9B N5B O8B 119.7(4) . .
O7B N5B O8B 118.7(4) . .
N5B O7B Sm2B 124.7(6) . .
O7E N5E O8E 118.3(4) . .
N5E O7E Sm2B 132.6(7) . .
O12 N6 O10 120.4(4) . .
O12 N6 O11 120.1(4) . .
O10 N6 O11 119.2(4) . .
C2M O2M H2M 109.5 . .
O2M C2M H2M4 109.5 . .
O2M C2M H2M5 109.5 . .
H2M4 C2M H2M5 109.5 . .
O2M C2M H2M6 109.5 . .
H2M4 C2M H2M6 109.5 . .
H2M5 C2M H2M6 109.5 . .
C3M O3M H3M 109.5 . .
O3M C3M H3M4 109.5 . .
O3M C3M H3M5 109.5 . .
H3M4 C3M H3M5 109.5 . .
O3M C3M H3M6 109.5 . .
H3M4 C3M H3M6 109.5 . .
H3M5 C3M H3M6 109.5 . .
C4M O4M H4M 109.5 . .
O4M C4M H4M4 109.5 . .
O4M C4M H4M5 109.5 . .
H4M4 C4M H4M5 109.5 . .
O4M C4M H4M6 109.5 . .
H4M4 C4M H4M6 109.5 . .
H4M5 C4M H4M6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1A O3A 2.401(4) .
Sm1A O3A 2.405(4) 2_657
Sm1A O1A 2.422(4) .
Sm1A O1WA 2.438(4) .
Sm1A O4A 2.444(4) .
Sm1A O2A 2.453(4) .
Sm1A N1A 2.509(5) .
Sm1A N2A 2.555(5) .
Sm1A Sm1A 3.5822(15) 2_657
Sm1A Sm2A 3.6052(8) .
Sm2A O2WA 2.392(10) .
Sm2A O2WA 2.392(10) 2_657
Sm2A O3A 2.405(4) 2_657
Sm2A O3A 2.405(4) .
Sm2A O2A 2.419(5) .
Sm2A O2A 2.419(5) 2_657
Sm2A N3A 2.552(6) 2_657
Sm2A N3A 2.552(6) .
Sm2A O1MA 2.558(15) .
Sm2A O1MA 2.558(15) 2_657
Sm2A Sm1A 3.6052(8) 2_657
O1A C1A 1.374(9) .
O1A Sm1A 2.422(4) 2_657
O2A C22A 1.361(7) .
O3A Sm1A 2.405(4) 2_657
O3A H3AO 1.0000 .
N1A C9A 1.493(8) .
N1A C10A 1.499(7) .
N1A H1A 0.9300 .
N2A C15A 1.472(9) .
N2A C16A 1.510(8) .
N2A H2A 0.9300 .
N3A C28A 1.480(10) .
N3A C27A 1.502(8) .
N3A H3A 0.9300 .
C1A C2A 1.414(7) .
C1A C2A 1.414(7) 2_657
C2A C3A 1.379(9) .
C2A C9A 1.504(8) .
C3A C4A 1.353(8) .
C3A H3A1 0.9500 .
C4A C3A 1.353(8) 2_657
C4A C5A 1.538(12) .
C5A C6A 1.526(2) 2_657
C5A C6A 1.526(2) .
C5A C8A 1.532(2) 2_657
C5A C8A 1.532(2) .
C5A C7A 1.534(2) .
C5A C7A 1.534(2) 2_657
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C15A 1.506(9) .
C10A C11A 1.522(9) .
C10A H10A 1.0000 .
C11A C12A 1.544(10) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.527(13) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.544(12) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.528(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A H15A 1.0000 .
C16A C17A 1.486(10) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A C22A 1.382(10) .
C17A C18A 1.406(9) .
C18A C19A 1.360(13) .
C18A H18A 0.9500 .
C19A C20A 1.386(14) .
C19A C23A 1.530(10) .
C20A C21A 1.394(9) .
C20A H20A 0.9500 .
C21A C22A 1.396(9) .
C21A C27A 1.508(11) .
C23A C24A 1.526(2) .
C23A C25Q 1.528(2) .
C23A C25A 1.531(2) .
C23A C26A 1.531(2) .
C23A C24Q 1.531(2) .
C23A C26Q 1.532(2) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C24Q H24D 0.9800 .
C24Q H24E 0.9800 .
C24Q H24F 0.9800 .
C25Q H25D 0.9800 .
C25Q H25E 0.9800 .
C25Q H25F 0.9800 .
C26Q H26D 0.9800 .
C26Q H26E 0.9800 .
C26Q H26F 0.9800 .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A C28A 1.522(16) 2_657
C28A C29A 1.537(12) .
C28A H28A 1.0000 .
C29A C30A 1.504(14) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C30A 1.59(2) 2_657
C30A H30A 0.9900 .
C30A H30B 0.9900 .
N4A O4A 1.245(3) .
N4A O6A 1.245(3) .
N4A O5A 1.245(3) .
N4Q O6Q 1.245(3) .
N4Q O5Q 1.246(3) .
O1MA C1MA 1.316(9) .
O1MA H1MA 0.8400 .
C1MA H1M1 0.9800 .
C1MA H1M2 0.9800 .
C1MA H1M3 0.9800 .
Sm1B O4E 2.318(16) .
Sm1B O4B 2.362(9) .
Sm1B O3B 2.379(4) 2_756
Sm1B O1B 2.417(4) .
Sm1B O3B 2.417(4) .
Sm1B O2B 2.432(4) .
Sm1B O1WB 2.456(5) .
Sm1B N2B 2.525(4) .
Sm1B N1B 2.552(6) .
Sm1B Sm2B 3.5895(7) .
Sm1B Sm1B 3.5937(10) 2_756
Sm2B O3B 2.396(4) 2_756
Sm2B O3B 2.396(4) .
Sm2B O7E 2.412(8) .
Sm2B O7E 2.412(8) 2_756
Sm2B O2B 2.437(4) .
Sm2B O2B 2.437(4) 2_756
Sm2B O7B 2.441(8) .
Sm2B O7B 2.441(8) 2_756
Sm2B N3B 2.549(6) 2_756
Sm2B N3B 2.549(6) .
Sm2B Sm1B 3.5895(7) 2_756
O1B C1B 1.375(11) .
O1B Sm1B 2.417(4) 2_756
O2B C22B 1.382(6) .
O3B Sm1B 2.379(4) 2_756
O3B H3BO 1.0000 .
N1B C10B 1.494(9) .
N1B C9B 1.521(9) .
N1B H1B 0.9300 .
N2B C16B 1.475(7) .
N2B C15B 1.475(7) .
N2B H2B 0.9300 .
N3B C28B 1.466(9) .
N3B C27B 1.477(10) .
N3B H3B 0.9300 .
C1B C2B 1.419(11) .
C1B C2B 1.419(11) 2_756
C2B C3B 1.411(12) .
C2B C9B 1.483(14) .
C3B C4B 1.317(14) .
C3B H3B1 0.9500 .
C4B C3B 1.317(14) 2_756
C4B C5B 1.53(2) .
C5B C7B 1.528(2) .
C5B C7B 1.528(2) 2_756
C5B C6B 1.530(2) 2_756
C5B C6B 1.530(2) .
C5B C8B 1.531(2) 2_756
C5B C8B 1.531(2) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C15B 1.512(8) .
C10B C11B 1.543(10) .
C10B H10B 1.0000 .
C11B C12B 1.548(10) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.531(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.546(9) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.528(9) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15B 1.0000 .
C16B C17B 1.508(9) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C22B 1.389(8) .
C17B C18B 1.398(8) .
C18B C19B 1.357(10) .
C18B H18B 0.9500 .
C19B C20B 1.420(10) .
C19B C23B 1.512(9) .
C20B C21B 1.394(9) .
C20B H20B 0.9500 .
C21B C22B 1.392(9) .
C21B C27B 1.499(10) .
C23B C24B 1.529(2) .
C23B C25B 1.529(2) .
C23B C24E 1.529(2) .
C23B C26E 1.530(2) .
C23B C26B 1.530(2) .
C23B C25E 1.530(2) .
C24B H24G 0.9800 .
C24B H24H 0.9800 .
C24B H24I 0.9800 .
C25B H25G 0.9800 .
C25B H25H 0.9800 .
C25B H25I 0.9800 .
C26B H26G 0.9800 .
C26B H26H 0.9800 .
C26B H26I 0.9800 .
C24E H24J 0.9800 .
C24E H24K 0.9800 .
C24E H24L 0.9800 .
C25E H25J 0.9800 .
C25E H25K 0.9800 .
C25E H25L 0.9800 .
C26E H26J 0.9800 .
C26E H26K 0.9800 .
C26E H26L 0.9800 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B C29B 1.514(10) .
C28B C28B 1.524(17) 2_756
C28B H28B 1.0000 .
C29B C30B 1.562(14) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C30B 1.46(2) 2_756
C30B H30C 0.9900 .
C30B H30D 0.9900 .
N4B O4B 1.244(2) .
N4B O5B 1.245(2) .
N4B O6B 1.245(2) .
N5B O9B 1.243(2) .
N5B O7B 1.244(2) .
N5B O8B 1.245(2) .
N5E O7E 1.245(2) .
N5E O8E 1.246(3) .
N6 O12 1.243(2) .
N6 O10 1.244(2) .
N6 O11 1.244(2) .
O2M C2M 1.317(9) .
O2M H2M 0.8400 .
C2M H2M4 0.9800 .
C2M H2M5 0.9800 .
C2M H2M6 0.9800 .
O3M C3M 1.316(9) .
O3M H3M 0.8400 .
C3M H3M4 0.9800 .
C3M H3M5 0.9800 .
C3M H3M6 0.9800 .
O4M C4M 1.315(9) .
O4M H4M 0.8400 .
C4M H4M4 0.9800 .
C4M H4M5 0.9800 .
C4M H4M6 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3AO O6A 1.00 2.19 3.02(2) 139 .
O3A H3AO O6Q 1.00 1.95 2.796(11) 141 .
O3A H3AO O11 1.00 2.29 3.010(5) 128 2_657
N3A H3A O4M 0.93 2.44 3.32(2) 158 4_647
O1MA H1MA O11 0.84 2.10 2.89(2) 155 .
O3B H3BO O8B 1.00 2.24 2.883(12) 120 .
O3B H3BO O3M 1.00 2.24 3.092(10) 143 2_756
N2B H2B O5B 0.93 2.34 3.158(13) 146 .
N2B H2B O5E 0.93 2.33 3.12(2) 142 .
N3B H3B O8E 0.93 2.18 2.999(13) 147 2_756
O2M H2M O9B 0.84 2.18 2.804(11) 131 .
O3M H3M O4B 0.84 2.51 3.114(15) 129 2_756
O3M H3M O6B 0.84 2.33 2.94(2) 130 2_756
O3M H3M O6E 0.84 2.20 2.90(2) 141 2_756
O4M H4M O5A 0.84 2.20 2.86(2) 136 .
O4M H4M O5Q 0.84 2.34 3.03(2) 140 .
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
O3A Sm1A Sm2A O2WA -142.1(3) . .
O3A Sm1A Sm2A O2WA -43.1(3) 2_657 .
O1A Sm1A Sm2A O2WA -92.5(3) . .
O1WA Sm1A Sm2A O2WA 16.0(3) . .
O4A Sm1A Sm2A O2WA 179.8(3) . .
O2A Sm1A Sm2A O2WA 87.9(3) . .
N1A Sm1A Sm2A O2WA -53.3(15) . .
N2A Sm1A Sm2A O2WA 95.9(3) . .
Sm1A Sm1A Sm2A O2WA -92.5(3) 2_657 .
O3A Sm1A Sm2A O2WA 54.2(3) . 2_657
O3A Sm1A Sm2A O2WA 153.3(3) 2_657 2_657
O1A Sm1A Sm2A O2WA 103.8(3) . 2_657
O1WA Sm1A Sm2A O2WA -147.7(3) . 2_657
O4A Sm1A Sm2A O2WA 16.1(3) . 2_657
O2A Sm1A Sm2A O2WA -75.8(3) . 2_657
N1A Sm1A Sm2A O2WA 143.0(15) . 2_657
N2A Sm1A Sm2A O2WA -67.8(3) . 2_657
Sm1A Sm1A Sm2A O2WA 103.8(3) 2_657 2_657
O3A Sm1A Sm2A O3A -99.0(2) . 2_657
O1A Sm1A Sm2A O3A -49.46(13) . 2_657
O1WA Sm1A Sm2A O3A 59.06(17) . 2_657
O4A Sm1A Sm2A O3A -137.12(18) . 2_657
O2A Sm1A Sm2A O3A 130.97(19) . 2_657
N1A Sm1A Sm2A O3A -10.3(15) . 2_657
N2A Sm1A Sm2A O3A 138.95(17) . 2_657
Sm1A Sm1A Sm2A O3A -49.46(13) 2_657 2_657
O3A Sm1A Sm2A O3A 99.0(2) 2_657 .
O1A Sm1A Sm2A O3A 49.57(15) . .
O1WA Sm1A Sm2A O3A 158.09(18) . .
O4A Sm1A Sm2A O3A -38.09(19) . .
O2A Sm1A Sm2A O3A -130.0(2) . .
N1A Sm1A Sm2A O3A 88.8(15) . .
N2A Sm1A Sm2A O3A -122.01(19) . .
Sm1A Sm1A Sm2A O3A 49.57(15) 2_657 .
O3A Sm1A Sm2A O2A 130.0(2) . .
O3A Sm1A Sm2A O2A -130.97(19) 2_657 .
O1A Sm1A Sm2A O2A 179.57(15) . .
O1WA Sm1A Sm2A O2A -71.91(18) . .
O4A Sm1A Sm2A O2A 91.90(19) . .
N1A Sm1A Sm2A O2A -141.2(15) . .
N2A Sm1A Sm2A O2A 7.98(19) . .
Sm1A Sm1A Sm2A O2A 179.57(15) 2_657 .
O3A Sm1A Sm2A O2A -49.87(18) . 2_657
O3A Sm1A Sm2A O2A 49.16(16) 2_657 2_657
O1A Sm1A Sm2A O2A -0.30(10) . 2_657
O1WA Sm1A Sm2A O2A 108.22(14) . 2_657
O4A Sm1A Sm2A O2A -87.96(16) . 2_657
O2A Sm1A Sm2A O2A -179.87(4) . 2_657
N1A Sm1A Sm2A O2A 38.9(15) . 2_657
N2A Sm1A Sm2A O2A -171.88(15) . 2_657
Sm1A Sm1A Sm2A O2A -0.30(10) 2_657 2_657
O3A Sm1A Sm2A N3A 6.2(17) . 2_657
O3A Sm1A Sm2A N3A 105.3(17) 2_657 2_657
O1A Sm1A Sm2A N3A 55.8(16) . 2_657
O1WA Sm1A Sm2A N3A 164.3(17) . 2_657
O4A Sm1A Sm2A N3A -31.8(17) . 2_657
O2A Sm1A Sm2A N3A -123.7(17) . 2_657
N1A Sm1A Sm2A N3A 95(2) . 2_657
N2A Sm1A Sm2A N3A -115.8(17) . 2_657
Sm1A Sm1A Sm2A N3A 55.8(16) 2_657 2_657
O3A Sm1A Sm2A N3A 135.6(2) . .
O3A Sm1A Sm2A N3A -125.4(2) 2_657 .
O1A Sm1A Sm2A N3A -174.86(15) . .
O1WA Sm1A Sm2A N3A -66.34(18) . .
O4A Sm1A Sm2A N3A 97.5(2) . .
O2A Sm1A Sm2A N3A 5.6(2) . .
N1A Sm1A Sm2A N3A -135.7(15) . .
N2A Sm1A Sm2A N3A 13.55(19) . .
Sm1A Sm1A Sm2A N3A -174.86(15) 2_657 .
O3A Sm1A Sm2A O1MA -135.0(4) . .
O3A Sm1A Sm2A O1MA -36.0(4) 2_657 .
O1A Sm1A Sm2A O1MA -85.5(4) . .
O1WA Sm1A Sm2A O1MA 23.0(4) . .
O4A Sm1A Sm2A O1MA -173.1(4) . .
O2A Sm1A Sm2A O1MA 95.0(4) . .
N1A Sm1A Sm2A O1MA -46.3(15) . .
N2A Sm1A Sm2A O1MA 102.9(4) . .
Sm1A Sm1A Sm2A O1MA -85.5(4) 2_657 .
O3A Sm1A Sm2A O1MA 61.0(4) . 2_657
O3A Sm1A Sm2A O1MA 160.1(4) 2_657 2_657
O1A Sm1A Sm2A O1MA 110.6(4) . 2_657
O1WA Sm1A Sm2A O1MA -140.9(4) . 2_657
O4A Sm1A Sm2A O1MA 22.9(4) . 2_657
O2A Sm1A Sm2A O1MA -69.0(4) . 2_657
N1A Sm1A Sm2A O1MA 149.8(15) . 2_657
N2A Sm1A Sm2A O1MA -61.0(4) . 2_657
Sm1A Sm1A Sm2A O1MA 110.6(4) 2_657 2_657
O3A Sm1A Sm2A Sm1A -49.57(14) . 2_657
O3A Sm1A Sm2A Sm1A 49.46(13) 2_657 2_657
O1A Sm1A Sm2A Sm1A 0.0 . 2_657
O1WA Sm1A Sm2A Sm1A 108.52(10) . 2_657
O4A Sm1A Sm2A Sm1A -87.66(13) . 2_657
O2A Sm1A Sm2A Sm1A -179.57(14) . 2_657
N1A Sm1A Sm2A Sm1A 39.2(15) . 2_657
N2A Sm1A Sm2A Sm1A -171.58(12) . 2_657
O3A Sm1A O1A C1A -148.59(10) . .
O3A Sm1A O1A C1A 148.62(9) 2_657 .
O1WA Sm1A O1A C1A 78.27(12) . .
O4A Sm1A O1A C1A -70.39(11) . .
O2A Sm1A O1A C1A -179.50(17) . .
N1A Sm1A O1A C1A 2.91(12) . .
N2A Sm1A O1A C1A -11.50(16) . .
Sm1A Sm1A O1A C1A 180.000(2) 2_657 .
Sm2A Sm1A O1A C1A 180.000(2) . .
O3A Sm1A O1A Sm1A 31.41(10) . 2_657
O3A Sm1A O1A Sm1A -31.38(9) 2_657 2_657
O1WA Sm1A O1A Sm1A -101.73(12) . 2_657
O4A Sm1A O1A Sm1A 109.61(11) . 2_657
O2A Sm1A O1A Sm1A 0.50(17) . 2_657
N1A Sm1A O1A Sm1A -177.09(12) . 2_657
N2A Sm1A O1A Sm1A 168.50(16) . 2_657
Sm2A Sm1A O1A Sm1A 0.0 . 2_657
O2WA Sm2A O2A C22A 77.3(5) . .
O2WA Sm2A O2A C22A -71.6(5) 2_657 .
O3A Sm2A O2A C22A 149.5(5) 2_657 .
O3A Sm2A O2A C22A -147.7(5) . .
O2A Sm2A O2A C22A -179.1(5) 2_657 .
N3A Sm2A O2A C22A -6.5(6) 2_657 .
N3A Sm2A O2A C22A 5.8(5) . .
O1MA Sm2A O2A C22A 79.4(6) . .
O1MA Sm2A O2A C22A -69.0(6) 2_657 .
Sm1A Sm2A O2A C22A -179.3(5) . .
Sm1A Sm2A O2A C22A -178.9(4) 2_657 .
O2WA Sm2A O2A Sm1A -103.4(3) . .
O2WA Sm2A O2A Sm1A 107.7(3) 2_657 .
O3A Sm2A O2A Sm1A -31.14(12) 2_657 .
O3A Sm2A O2A Sm1A 31.67(13) . .
O2A Sm2A O2A Sm1A 0.23(8) 2_657 .
N3A Sm2A O2A Sm1A 172.8(2) 2_657 .
N3A Sm2A O2A Sm1A -174.87(19) . .
O1MA Sm2A O2A Sm1A -101.3(4) . .
O1MA Sm2A O2A Sm1A 110.3(4) 2_657 .
Sm1A Sm2A O2A Sm1A 0.38(13) 2_657 .
O3A Sm1A O2A C22A 147.5(5) . .
O3A Sm1A O2A C22A -149.4(5) 2_657 .
O1A Sm1A O2A C22A 178.6(4) . .
O1WA Sm1A O2A C22A -72.1(4) . .
O4A Sm1A O2A C22A 76.7(5) . .
N1A Sm1A O2A C22A -5.1(6) . .
N2A Sm1A O2A C22A 6.7(4) . .
Sm1A Sm1A O2A C22A 179.0(4) 2_657 .
Sm2A Sm1A O2A C22A 179.3(5) . .
O3A Sm1A O2A Sm2A -31.81(13) . .
O3A Sm1A O2A Sm2A 31.25(12) 2_657 .
O1A Sm1A O2A Sm2A -0.7(2) . .
O1WA Sm1A O2A Sm2A 108.53(15) . .
O4A Sm1A O2A Sm2A -102.69(15) . .
N1A Sm1A O2A Sm2A 175.56(18) . .
N2A Sm1A O2A Sm2A -172.69(17) . .
Sm1A Sm1A O2A Sm2A -0.39(13) 2_657 .
O3A Sm1A O3A Sm1A 49.30(17) 2_657 2_657
O1A Sm1A O3A Sm1A -31.73(10) . 2_657
O1WA Sm1A O3A Sm1A 66.5(2) . 2_657
O4A Sm1A O3A Sm1A -118.36(17) . 2_657
O2A Sm1A O3A Sm1A 130.17(16) . 2_657
N1A Sm1A O3A Sm1A -75.3(2) . 2_657
N2A Sm1A O3A Sm1A -175.68(17) . 2_657
Sm2A Sm1A O3A Sm1A 98.02(16) . 2_657
O3A Sm1A O3A Sm2A -48.72(11) 2_657 .
O1A Sm1A O3A Sm2A -129.75(13) . .
O1WA Sm1A O3A Sm2A -31.5(2) . .
O4A Sm1A O3A Sm2A 143.62(18) . .
O2A Sm1A O3A Sm2A 32.15(14) . .
N1A Sm1A O3A Sm2A -173.35(17) . .
N2A Sm1A O3A Sm2A 86.3(2) . .
Sm1A Sm1A O3A Sm2A -98.02(16) 2_657 .
O2WA Sm2A O3A Sm1A 57.8(4) . .
O2WA Sm2A O3A Sm1A -124.8(3) 2_657 .
O3A Sm2A O3A Sm1A 48.75(11) 2_657 .
O2A Sm2A O3A Sm1A -32.55(14) . .
O2A Sm2A O3A Sm1A 129.34(16) 2_657 .
N3A Sm2A O3A Sm1A -179.2(2) 2_657 .
N3A Sm2A O3A Sm1A -74.4(3) . .
O1MA Sm2A O3A Sm1A 68.8(6) . .
O1MA Sm2A O3A Sm1A -116.9(4) 2_657 .
Sm1A Sm2A O3A Sm1A 97.39(15) 2_657 .
O2WA Sm2A O3A Sm1A -39.6(4) . 2_657
O2WA Sm2A O3A Sm1A 137.8(3) 2_657 2_657
O3A Sm2A O3A Sm1A -48.64(13) 2_657 2_657
O2A Sm2A O3A Sm1A -129.94(15) . 2_657
O2A Sm2A O3A Sm1A 31.95(13) 2_657 2_657
N3A Sm2A O3A Sm1A 83.4(3) 2_657 2_657
N3A Sm2A O3A Sm1A -171.7(2) . 2_657
O1MA Sm2A O3A Sm1A -28.6(6) . 2_657
O1MA Sm2A O3A Sm1A 145.7(4) 2_657 2_657
Sm1A Sm2A O3A Sm1A -97.39(15) . 2_657
O3A Sm1A N1A C9A 92.6(4) . .
O3A Sm1A N1A C9A -0.7(4) 2_657 .
O1A Sm1A N1A C9A 48.7(3) . .
O1WA Sm1A N1A C9A -61.1(3) . .
O4A Sm1A N1A C9A 136.9(4) . .
O2A Sm1A N1A C9A -129.0(3) . .
N2A Sm1A N1A C9A -141.5(4) . .
Sm1A Sm1A N1A C9A 46.5(4) 2_657 .
Sm2A Sm1A N1A C9A 8.8(17) . .
O3A Sm1A N1A C10A -137.4(4) . .
O3A Sm1A N1A C10A 129.3(4) 2_657 .
O1A Sm1A N1A C10A 178.7(4) . .
O1WA Sm1A N1A C10A 68.9(4) . .
O4A Sm1A N1A C10A -93.1(4) . .
O2A Sm1A N1A C10A 0.9(5) . .
N2A Sm1A N1A C10A -11.5(4) . .
Sm1A Sm1A N1A C10A 176.5(3) 2_657 .
Sm2A Sm1A N1A C10A 138.8(13) . .
O3A Sm1A N2A C15A 115.3(4) . .
O3A Sm1A N2A C15A -151.7(3) 2_657 .
O1A Sm1A N2A C15A -4.0(4) . .
O1WA Sm1A N2A C15A -104.5(4) . .
O4A Sm1A N2A C15A 57.5(4) . .
O2A Sm1A N2A C15A 168.9(4) . .
N1A Sm1A N2A C15A -19.1(3) . .
Sm1A Sm1A N2A C15A 93.6(11) 2_657 .
Sm2A Sm1A N2A C15A 163.4(3) . .
O3A Sm1A N2A C16A -10.3(5) . .
O3A Sm1A N2A C16A 82.7(4) 2_657 .
O1A Sm1A N2A C16A -129.6(4) . .
O1WA Sm1A N2A C16A 129.9(4) . .
O4A Sm1A N2A C16A -68.1(4) . .
O2A Sm1A N2A C16A 43.3(4) . .
N1A Sm1A N2A C16A -144.7(4) . .
Sm1A Sm1A N2A C16A -32.0(13) 2_657 .
Sm2A Sm1A N2A C16A 37.8(4) . .
O2WA Sm2A N3A C28A 65.9(5) . .
O2WA Sm2A N3A C28A -96.1(6) 2_657 .
O3A Sm2A N3A C28A 120.4(5) 2_657 .
O3A Sm2A N3A C28A -146.2(4) . .
O2A Sm2A N3A C28A 172.0(5) . .
O2A Sm2A N3A C28A -3.6(6) 2_657 .
N3A Sm2A N3A C28A -16.6(4) 2_657 .
O1MA Sm2A N3A C28A 59.3(6) . .
O1MA Sm2A N3A C28A -102.8(6) 2_657 .
Sm1A Sm2A N3A C28A 168.1(4) . .
Sm1A Sm2A N3A C28A 114.8(16) 2_657 .
O2WA Sm2A N3A C27A -61.2(5) . .
O2WA Sm2A N3A C27A 136.8(6) 2_657 .
O3A Sm2A N3A C27A -6.6(6) 2_657 .
O3A Sm2A N3A C27A 86.7(5) . .
O2A Sm2A N3A C27A 44.9(5) . .
O2A Sm2A N3A C27A -130.6(4) 2_657 .
N3A Sm2A N3A C27A -143.6(6) 2_657 .
O1MA Sm2A N3A C27A -67.8(6) . .
O1MA Sm2A N3A C27A 130.2(6) 2_657 .
Sm1A Sm2A N3A C27A 41.0(5) . .
Sm1A Sm2A N3A C27A -12(2) 2_657 .
Sm1A O1A C1A C2A 149.1(3) 2_657 .
Sm1A O1A C1A C2A -30.9(3) . .
Sm1A O1A C1A C2A -30.9(3) 2_657 2_657
Sm1A O1A C1A C2A 149.1(3) . 2_657
O1A C1A C2A C3A -179.8(4) . .
C2A C1A C2A C3A 0.2(4) 2_657 .
O1A C1A C2A C9A 4.5(6) . .
C2A C1A C2A C9A -175.5(6) 2_657 .
C1A C2A C3A C4A -0.4(9) . .
C9A C2A C3A C4A 175.2(5) . .
C2A C3A C4A C3A 0.2(5) . 2_657
C2A C3A C4A C5A -179.8(5) . .
C3A C4A C5A C6A 119.6(7) . 2_657
C3A C4A C5A C6A -60.4(7) 2_657 2_657
C3A C4A C5A C6A -60.4(7) . .
C3A C4A C5A C6A 119.6(7) 2_657 .
C3A C4A C5A C8A -10.8(7) . 2_657
C3A C4A C5A C8A 169.2(7) 2_657 2_657
C3A C4A C5A C8A 169.2(7) . .
C3A C4A C5A C8A -10.8(7) 2_657 .
C3A C4A C5A C7A 55.8(7) . .
C3A C4A C5A C7A -124.2(7) 2_657 .
C3A C4A C5A C7A -124.2(7) . 2_657
C3A C4A C5A C7A 55.8(7) 2_657 2_657
C10A N1A C9A C2A 140.0(5) . .
Sm1A N1A C9A C2A -88.6(5) . .
C3A C2A C9A N1A -115.1(6) . .
C1A C2A C9A N1A 60.6(7) . .
C9A N1A C10A C15A 165.4(5) . .
Sm1A N1A C10A C15A 39.3(6) . .
C9A N1A C10A C11A -70.6(7) . .
Sm1A N1A C10A C11A 163.2(4) . .
N1A C10A C11A C12A -176.4(6) . .
C15A C10A C11A C12A -54.6(7) . .
C10A C11A C12A C13A 54.7(9) . .
C11A C12A C13A C14A -54.8(9) . .
C12A C13A C14A C15A 56.9(8) . .
C16A N2A C15A C10A 167.3(5) . .
Sm1A N2A C15A C10A 46.8(5) . .
C16A N2A C15A C14A -68.7(6) . .
Sm1A N2A C15A C14A 170.8(4) . .
N1A C10A C15A N2A -55.2(6) . .
C11A C10A C15A N2A -179.2(5) . .
N1A C10A C15A C14A 178.6(5) . .
C11A C10A C15A C14A 54.5(7) . .
C13A C14A C15A N2A -179.6(6) . .
C13A C14A C15A C10A -56.4(8) . .
C15A N2A C16A C17A 148.9(5) . .
Sm1A N2A C16A C17A -85.4(5) . .
N2A C16A C17A C22A 66.5(7) . .
N2A C16A C17A C18A -112.4(6) . .
C22A C17A C18A C19A 0.8(10) . .
C16A C17A C18A C19A 179.7(6) . .
C17A C18A C19A C20A 0.3(11) . .
C17A C18A C19A C23A -174.4(7) . .
C18A C19A C20A C21A -0.4(11) . .
C23A C19A C20A C21A 174.1(7) . .
C19A C20A C21A C22A -0.8(10) . .
C19A C20A C21A C27A 178.5(6) . .
Sm2A O2A C22A C17A 147.8(5) . .
Sm1A O2A C22A C17A -31.3(7) . .
Sm2A O2A C22A C21A -31.0(8) . .
Sm1A O2A C22A C21A 149.9(4) . .
C18A C17A C22A O2A 179.2(5) . .
C16A C17A C22A O2A 0.4(9) . .
C18A C17A C22A C21A -2.0(9) . .
C16A C17A C22A C21A 179.2(5) . .
C20A C21A C22A O2A -179.2(5) . .
C27A C21A C22A O2A 1.5(9) . .
C20A C21A C22A C17A 1.9(9) . .
C27A C21A C22A C17A -177.3(6) . .
C18A C19A C23A C24A 126.0(9) . .
C20A C19A C23A C24A -48.3(12) . .
C18A C19A C23A C25Q -64.9(12) . .
C20A C19A C23A C25Q 120.8(11) . .
C18A C19A C23A C25A -117.0(9) . .
C20A C19A C23A C25A 68.7(10) . .
C18A C19A C23A C26A -0.1(11) . .
C20A C19A C23A C26A -174.4(9) . .
C18A C19A C23A C24Q 172.7(10) . .
C20A C19A C23A C24Q -1.6(12) . .
C18A C19A C23A C26Q 57.9(11) . .
C20A C19A C23A C26Q -116.4(11) . .
C28A N3A C27A C21A 147.8(6) . .
Sm2A N3A C27A C21A -84.5(5) . .
C20A C21A C27A N3A -116.6(6) . .
C22A C21A C27A N3A 62.7(8) . .
C27A N3A C28A C28A 169.5(8) . 2_657
Sm2A N3A C28A C28A 46.2(10) . 2_657
C27A N3A C28A C29A -69.0(9) . .
Sm2A N3A C28A C29A 167.7(6) . .
N3A C28A C29A C30A -177.4(8) . .
C28A C28A C29A C30A -57.2(14) 2_657 .
C28A C29A C30A C30A 57.7(16) . 2_657
O6A N4A O4A Sm1A -25(2) . .
O5A N4A O4A Sm1A 139.4(10) . .
O3A Sm1A O4A N4A -9.3(12) . .
O3A Sm1A O4A N4A -24.7(13) 2_657 .
O1A Sm1A O4A N4A -85.5(13) . .
O1WA Sm1A O4A N4A 164.3(12) . .
O2A Sm1A O4A N4A 59.6(13) . .
N1A Sm1A O4A N4A -160.8(13) . .
N2A Sm1A O4A N4A 129.8(13) . .
Sm1A Sm1A O4A N4A -45.6(13) 2_657 .
Sm2A Sm1A O4A N4A 15.5(13) . .
O2WA Sm2A O1MA C1MA 151(5) . .
O2WA Sm2A O1MA C1MA -106.0(18) 2_657 .
O3A Sm2A O1MA C1MA 67.2(18) 2_657 .
O3A Sm2A O1MA C1MA 49(2) . .
O2A Sm2A O1MA C1MA 136.2(17) . .
O2A Sm2A O1MA C1MA -9.0(17) 2_657 .
N3A Sm2A O1MA C1MA -85.6(18) 2_657 .
N3A Sm2A O1MA C1MA -153.8(18) . .
O1MA Sm2A O1MA C1MA -120.3(18) 2_657 .
Sm1A Sm2A O1MA C1MA 90.8(18) . .
Sm1A Sm2A O1MA C1MA 30.8(18) 2_657 .
O4E Sm1B Sm2B O3B 151.0(5) . 2_756
O4B Sm1B Sm2B O3B 152.8(3) . 2_756
O1B Sm1B Sm2B O3B 49.85(14) . 2_756
O3B Sm1B Sm2B O3B 98.5(2) . 2_756
O2B Sm1B Sm2B O3B -131.1(2) . 2_756
O1WB Sm1B Sm2B O3B -36.62(19) . 2_756
N2B Sm1B Sm2B O3B -126.06(19) . 2_756
N1B Sm1B Sm2B O3B 115.9(14) . 2_756
Sm1B Sm1B Sm2B O3B 49.85(14) 2_756 2_756
O4E Sm1B Sm2B O3B 52.5(5) . .
O4B Sm1B Sm2B O3B 54.2(3) . .
O3B Sm1B Sm2B O3B -98.5(2) 2_756 .
O1B Sm1B Sm2B O3B -48.67(15) . .
O2B Sm1B Sm2B O3B 130.4(2) . .
O1WB Sm1B Sm2B O3B -135.14(19) . .
N2B Sm1B Sm2B O3B 135.4(2) . .
N1B Sm1B Sm2B O3B 17.3(14) . .
Sm1B Sm1B Sm2B O3B -48.67(15) 2_756 .
O4E Sm1B Sm2B O7E 7.1(6) . .
O4B Sm1B Sm2B O7E 8.9(4) . .
O3B Sm1B Sm2B O7E -143.9(3) 2_756 .
O1B Sm1B Sm2B O7E -94.0(3) . .
O3B Sm1B Sm2B O7E -45.4(3) . .
O2B Sm1B Sm2B O7E 85.0(3) . .
O1WB Sm1B Sm2B O7E 179.5(3) . .
N2B Sm1B Sm2B O7E 90.0(3) . .
N1B Sm1B Sm2B O7E -28.0(14) . .
Sm1B Sm1B Sm2B O7E -94.0(3) 2_756 .
O4E Sm1B Sm2B O7E -157.4(5) . 2_756
O4B Sm1B Sm2B O7E -155.7(4) . 2_756
O3B Sm1B Sm2B O7E 51.5(3) 2_756 2_756
O1B Sm1B Sm2B O7E 101.4(3) . 2_756
O3B Sm1B Sm2B O7E 150.1(3) . 2_756
O2B Sm1B Sm2B O7E -79.5(3) . 2_756
O1WB Sm1B Sm2B O7E 14.9(3) . 2_756
N2B Sm1B Sm2B O7E -74.5(3) . 2_756
N1B Sm1B Sm2B O7E 167.4(14) . 2_756
Sm1B Sm1B Sm2B O7E 101.4(3) 2_756 2_756
O4E Sm1B Sm2B O2B -77.9(5) . .
O4B Sm1B Sm2B O2B -76.2(3) . .
O3B Sm1B Sm2B O2B 131.1(2) 2_756 .
O1B Sm1B Sm2B O2B -179.07(15) . .
O3B Sm1B Sm2B O2B -130.4(2) . .
O1WB Sm1B Sm2B O2B 94.5(2) . .
N2B Sm1B Sm2B O2B 5.0(2) . .
N1B Sm1B Sm2B O2B -113.1(14) . .
Sm1B Sm1B Sm2B O2B -179.07(15) 2_756 .
O4E Sm1B Sm2B O2B 101.8(5) . 2_756
O4B Sm1B Sm2B O2B 103.6(3) . 2_756
O3B Sm1B Sm2B O2B -49.21(18) 2_756 2_756
O1B Sm1B Sm2B O2B 0.64(11) . 2_756
O3B Sm1B Sm2B O2B 49.31(18) . 2_756
O2B Sm1B Sm2B O2B 179.71(5) . 2_756
O1WB Sm1B Sm2B O2B -85.83(16) . 2_756
N2B Sm1B Sm2B O2B -175.27(17) . 2_756
N1B Sm1B Sm2B O2B 66.6(14) . 2_756
Sm1B Sm1B Sm2B O2B 0.64(11) 2_756 2_756
O4E Sm1B Sm2B O7B 16.3(6) . .
O4B Sm1B Sm2B O7B 18.0(4) . .
O3B Sm1B Sm2B O7B -134.8(3) 2_756 .
O1B Sm1B Sm2B O7B -84.9(3) . .
O3B Sm1B Sm2B O7B -36.3(3) . .
O2B Sm1B Sm2B O7B 94.1(4) . .
O1WB Sm1B Sm2B O7B -171.4(3) . .
N2B Sm1B Sm2B O7B 99.2(3) . .
N1B Sm1B Sm2B O7B -18.9(14) . .
Sm1B Sm1B Sm2B O7B -84.9(3) 2_756 .
O4E Sm1B Sm2B O7B -142.8(5) . 2_756
O4B Sm1B Sm2B O7B -141.1(3) . 2_756
O3B Sm1B Sm2B O7B 66.1(2) 2_756 2_756
O1B Sm1B Sm2B O7B 116.0(2) . 2_756
O3B Sm1B Sm2B O7B 164.7(2) . 2_756
O2B Sm1B Sm2B O7B -64.9(2) . 2_756
O1WB Sm1B Sm2B O7B 29.5(2) . 2_756
N2B Sm1B Sm2B O7B -59.9(2) . 2_756
N1B Sm1B Sm2B O7B -178.0(14) . 2_756
Sm1B Sm1B Sm2B O7B 116.0(2) 2_756 2_756
O4E Sm1B Sm2B N3B 160.1(14) . 2_756
O4B Sm1B Sm2B N3B 161.8(14) . 2_756
O3B Sm1B Sm2B N3B 9.0(14) 2_756 2_756
O1B Sm1B Sm2B N3B 58.9(13) . 2_756
O3B Sm1B Sm2B N3B 107.5(14) . 2_756
O2B Sm1B Sm2B N3B -122.1(14) . 2_756
O1WB Sm1B Sm2B N3B -27.6(14) . 2_756
N2B Sm1B Sm2B N3B -117.0(14) . 2_756
N1B Sm1B Sm2B N3B 124.9(19) . 2_756
Sm1B Sm1B Sm2B N3B 58.9(13) 2_756 2_756
O4E Sm1B Sm2B N3B -73.6(5) . .
O4B Sm1B Sm2B N3B -71.8(3) . .
O3B Sm1B Sm2B N3B 135.4(2) 2_756 .
O1B Sm1B Sm2B N3B -174.76(14) . .
O3B Sm1B Sm2B N3B -126.1(2) . .
O2B Sm1B Sm2B N3B 4.3(2) . .
O1WB Sm1B Sm2B N3B 98.77(19) . .
N2B Sm1B Sm2B N3B 9.33(19) . .
N1B Sm1B Sm2B N3B -108.8(14) . .
Sm1B Sm1B Sm2B N3B -174.76(14) 2_756 .
O4E Sm1B Sm2B Sm1B 101.2(5) . 2_756
O4B Sm1B Sm2B Sm1B 102.9(2) . 2_756
O3B Sm1B Sm2B Sm1B -49.85(14) 2_756 2_756
O1B Sm1B Sm2B Sm1B 0.0 . 2_756
O3B Sm1B Sm2B Sm1B 48.67(14) . 2_756
O2B Sm1B Sm2B Sm1B 179.07(15) . 2_756
O1WB Sm1B Sm2B Sm1B -86.47(13) . 2_756
N2B Sm1B Sm2B Sm1B -175.91(13) . 2_756
N1B Sm1B Sm2B Sm1B 66.0(14) . 2_756
O4E Sm1B O1B C1B 80.8(7) . .
O4B Sm1B O1B C1B 74.3(3) . .
O3B Sm1B O1B C1B -148.38(10) 2_756 .
O3B Sm1B O1B C1B 148.81(10) . .
O2B Sm1B O1B C1B 178.92(18) . .
O1WB Sm1B O1B C1B -72.41(12) . .
N2B Sm1B O1B C1B -5.87(19) . .
N1B Sm1B O1B C1B 5.57(15) . .
Sm2B Sm1B O1B C1B 180.000(2) . .
Sm1B Sm1B O1B C1B 180.000(3) 2_756 .
O4E Sm1B O1B Sm1B -99.2(7) . 2_756
O4B Sm1B O1B Sm1B -105.7(3) . 2_756
O3B Sm1B O1B Sm1B 31.62(10) 2_756 2_756
O3B Sm1B O1B Sm1B -31.19(10) . 2_756
O2B Sm1B O1B Sm1B -1.08(18) . 2_756
O1WB Sm1B O1B Sm1B 107.59(12) . 2_756
N2B Sm1B O1B Sm1B 174.13(19) . 2_756
N1B Sm1B O1B Sm1B -174.43(15) . 2_756
Sm2B Sm1B O1B Sm1B 0.0 . 2_756
O4E Sm1B O2B C22B -80.1(7) . .
O4B Sm1B O2B C22B -74.7(6) . .
O3B Sm1B O2B C22B 145.2(5) 2_756 .
O1B Sm1B O2B C22B 177.9(4) . .
O3B Sm1B O2B C22B -152.1(5) . .
O1WB Sm1B O2B C22B 76.6(5) . .
N2B Sm1B O2B C22B 1.0(5) . .
N1B Sm1B O2B C22B -12.1(6) . .
Sm2B Sm1B O2B C22B 176.3(6) . .
Sm1B Sm1B O2B C22B 177.1(4) 2_756 .
O4E Sm1B O2B Sm2B 103.6(5) . .
O4B Sm1B O2B Sm2B 108.9(3) . .
O3B Sm1B O2B Sm2B -31.09(13) 2_756 .
O1B Sm1B O2B Sm2B 1.6(3) . .
O3B Sm1B O2B Sm2B 31.55(13) . .
O1WB Sm1B O2B Sm2B -99.70(16) . .
N2B Sm1B O2B Sm2B -175.33(18) . .
N1B Sm1B O2B Sm2B 171.6(2) . .
Sm1B Sm1B O2B Sm2B 0.82(13) 2_756 .
O3B Sm2B O2B C22B -145.5(5) 2_756 .
O3B Sm2B O2B C22B 151.8(5) . .
O7E Sm2B O2B C22B 79.6(6) . .
O7E Sm2B O2B C22B -71.3(5) 2_756 .
O2B Sm2B O2B C22B -176.9(5) 2_756 .
O7B Sm2B O2B C22B 77.4(5) . .
O7B Sm2B O2B C22B -61.5(5) 2_756 .
N3B Sm2B O2B C22B -3.6(6) 2_756 .
N3B Sm2B O2B C22B 7.6(4) . .
Sm1B Sm2B O2B C22B -177.2(4) 2_756 .
Sm1B Sm2B O2B C22B -176.4(5) . .
O3B Sm2B O2B Sm1B 30.92(13) 2_756 .
O3B Sm2B O2B Sm1B -31.80(13) . .
O7E Sm2B O2B Sm1B -104.0(3) . .
O7E Sm2B O2B Sm1B 105.1(3) 2_756 .
O2B Sm2B O2B Sm1B -0.49(8) 2_756 .
O7B Sm2B O2B Sm1B -106.2(3) . .
O7B Sm2B O2B Sm1B 114.9(2) 2_756 .
N3B Sm2B O2B Sm1B 172.8(2) 2_756 .
N3B Sm2B O2B Sm1B -176.01(19) . .
Sm1B Sm2B O2B Sm1B -0.82(13) 2_756 .
O3B Sm2B O3B Sm1B 49.59(13) 2_756 2_756
O7E Sm2B O3B Sm1B -127.3(3) . 2_756
O7E Sm2B O3B Sm1B 53.9(4) 2_756 2_756
O2B Sm2B O3B Sm1B 130.13(16) . 2_756
O2B Sm2B O3B Sm1B -31.84(14) 2_756 2_756
O7B Sm2B O3B Sm1B -114.2(3) . 2_756
O7B Sm2B O3B Sm1B 74.6(4) 2_756 2_756
N3B Sm2B O3B Sm1B -74.0(3) 2_756 2_756
N3B Sm2B O3B Sm1B -178.82(17) . 2_756
Sm1B Sm2B O3B Sm1B 98.02(17) . 2_756
O3B Sm2B O3B Sm1B -48.42(12) 2_756 .
O7E Sm2B O3B Sm1B 134.7(3) . .
O7E Sm2B O3B Sm1B -44.1(4) 2_756 .
O2B Sm2B O3B Sm1B 32.11(14) . .
O2B Sm2B O3B Sm1B -129.86(16) 2_756 .
O7B Sm2B O3B Sm1B 147.8(3) . .
O7B Sm2B O3B Sm1B -23.5(4) 2_756 .
N3B Sm2B O3B Sm1B -172.0(2) 2_756 .
N3B Sm2B O3B Sm1B 83.2(2) . .
Sm1B Sm2B O3B Sm1B -98.02(17) 2_756 .
O4E Sm1B O3B Sm1B 137.6(7) . 2_756
O4B Sm1B O3B Sm1B 135.5(3) . 2_756
O3B Sm1B O3B Sm1B -49.46(18) 2_756 2_756
O1B Sm1B O3B Sm1B 31.81(11) . 2_756
O2B Sm1B O3B Sm1B -130.62(17) . 2_756
O1WB Sm1B O3B Sm1B -31.9(3) . 2_756
N2B Sm1B O3B Sm1B -172.26(18) . 2_756
N1B Sm1B O3B Sm1B 84.0(3) . 2_756
Sm2B Sm1B O3B Sm1B -98.38(17) . 2_756
O4E Sm1B O3B Sm2B -124.0(7) . .
O4B Sm1B O3B Sm2B -126.1(3) . .
O3B Sm1B O3B Sm2B 48.92(12) 2_756 .
O1B Sm1B O3B Sm2B 130.19(14) . .
O2B Sm1B O3B Sm2B -32.24(14) . .
O1WB Sm1B O3B Sm2B 66.5(2) . .
N2B Sm1B O3B Sm2B -73.9(2) . .
N1B Sm1B O3B Sm2B -177.6(2) . .
Sm1B Sm1B O3B Sm2B 98.38(17) 2_756 .
O4E Sm1B N1B C10B 66.5(7) . .
O4B Sm1B N1B C10B 64.3(5) . .
O3B Sm1B N1B C10B -148.3(4) 2_756 .
O1B Sm1B N1B C10B 169.5(5) . .
O3B Sm1B N1B C10B 117.9(4) . .
O2B Sm1B N1B C10B -4.6(6) . .
O1WB Sm1B N1B C10B -104.5(5) . .
N2B Sm1B N1B C10B -18.3(4) . .
Sm2B Sm1B N1B C10B 102.2(13) . .
Sm1B Sm1B N1B C10B 165.3(4) 2_756 .
O4E Sm1B N1B C9B -57.9(7) . .
O4B Sm1B N1B C9B -60.1(6) . .
O3B Sm1B N1B C9B 87.2(6) 2_756 .
O1B Sm1B N1B C9B 45.1(5) . .
O3B Sm1B N1B C9B -6.6(6) . .
O2B Sm1B N1B C9B -129.0(5) . .
O1WB Sm1B N1B C9B 131.1(6) . .
N2B Sm1B N1B C9B -142.7(6) . .
Sm2B Sm1B N1B C9B -22.2(17) . .
Sm1B Sm1B N1B C9B 40.9(6) 2_756 .
O4E Sm1B N2B C16B 137.9(9) . .
O4B Sm1B N2B C16B 142.8(5) . .
O3B Sm1B N2B C16B -2.3(5) 2_756 .
O1B Sm1B N2B C16B -128.8(3) . .
O3B Sm1B N2B C16B 90.2(4) . .
O2B Sm1B N2B C16B 48.3(4) . .
O1WB Sm1B N2B C16B -61.7(4) . .
N1B Sm1B N2B C16B -140.9(4) . .
Sm2B Sm1B N2B C16B 44.8(4) . .
Sm1B Sm1B N2B C16B 0.6(16) 2_756 .
O4E Sm1B N2B C15B -94.3(9) . .
O4B Sm1B N2B C15B -89.4(5) . .
O3B Sm1B N2B C15B 125.5(4) 2_756 .
O1B Sm1B N2B C15B -1.0(5) . .
O3B Sm1B N2B C15B -142.0(4) . .
O2B Sm1B N2B C15B 176.1(4) . .
O1WB Sm1B N2B C15B 66.1(4) . .
N1B Sm1B N2B C15B -13.1(4) . .
Sm2B Sm1B N2B C15B 172.6(4) . .
Sm1B Sm1B N2B C15B 128.3(12) 2_756 .
O3B Sm2B N3B C28B -144.8(4) 2_756 .
O3B Sm2B N3B C28B 121.8(5) . .
O7E Sm2B N3B C28B 70.3(5) . .
O7E Sm2B N3B C28B -92.9(6) 2_756 .
O2B Sm2B N3B C28B 173.0(5) . .
O2B Sm2B N3B C28B -3.0(6) 2_756 .
O7B Sm2B N3B C28B 55.7(5) . .
O7B Sm2B N3B C28B -101.1(6) 2_756 .
N3B Sm2B N3B C28B -14.8(4) 2_756 .
Sm1B Sm2B N3B C28B 113.6(14) 2_756 .
Sm1B Sm2B N3B C28B 170.0(4) . .
O3B Sm2B N3B C27B 86.7(4) 2_756 .
O3B Sm2B N3B C27B -6.7(5) . .
O7E Sm2B N3B C27B -58.2(4) . .
O7E Sm2B N3B C27B 138.6(5) 2_756 .
O2B Sm2B N3B C27B 44.5(4) . .
O2B Sm2B N3B C27B -131.5(4) 2_756 .
O7B Sm2B N3B C27B -72.8(4) . .
O7B Sm2B N3B C27B 130.4(5) 2_756 .
N3B Sm2B N3B C27B -143.3(5) 2_756 .
Sm1B Sm2B N3B C27B -14.9(16) 2_756 .
Sm1B Sm2B N3B C27B 41.5(4) . .
Sm1B O1B C1B C2B -31.9(4) . .
Sm1B O1B C1B C2B 148.1(4) 2_756 .
Sm1B O1B C1B C2B 148.1(4) . 2_756
Sm1B O1B C1B C2B -31.9(4) 2_756 2_756
O1B C1B C2B C3B 177.8(6) . .
C2B C1B C2B C3B -2.2(6) 2_756 .
O1B C1B C2B C9B 2.3(10) . .
C2B C1B C2B C9B -177.7(10) 2_756 .
C1B C2B C3B C4B 4.8(14) . .
C9B C2B C3B C4B -179.7(8) . .
C2B C3B C4B C3B -2.5(7) . 2_756
C2B C3B C4B C5B 177.5(7) . .
C3B C4B C5B C7B 96.1(11) . .
C3B C4B C5B C7B -83.9(11) 2_756 .
C3B C4B C5B C7B -83.9(11) . 2_756
C3B C4B C5B C7B 96.1(11) 2_756 2_756
C3B C4B C5B C6B 44.8(11) . 2_756
C3B C4B C5B C6B -135.2(11) 2_756 2_756
C3B C4B C5B C6B -135.2(11) . .
C3B C4B C5B C6B 44.8(11) 2_756 .
C3B C4B C5B C8B 160.1(10) . 2_756
C3B C4B C5B C8B -19.9(10) 2_756 2_756
C3B C4B C5B C8B -19.9(10) . .
C3B C4B C5B C8B 160.1(10) 2_756 .
C3B C2B C9B N1B -111.0(10) . .
C1B C2B C9B N1B 64.3(10) . .
C10B N1B C9B C2B 148.4(6) . .
Sm1B N1B C9B C2B -86.5(7) . .
C9B N1B C10B C15B 166.0(6) . .
Sm1B N1B C10B C15B 46.3(7) . .
C9B N1B C10B C11B -72.5(8) . .
Sm1B N1B C10B C11B 167.8(4) . .
N1B C10B C11B C12B -176.5(6) . .
C15B C10B C11B C12B -56.2(8) . .
C10B C11B C12B C13B 56.2(8) . .
C11B C12B C13B C14B -56.4(8) . .
C12B C13B C14B C15B 58.2(7) . .
C16B N2B C15B C10B 165.5(5) . .
Sm1B N2B C15B C10B 41.7(6) . .
C16B N2B C15B C14B -71.7(7) . .
Sm1B N2B C15B C14B 164.6(4) . .
N1B C10B C15B N2B -56.5(7) . .
C11B C10B C15B N2B -179.0(6) . .
N1B C10B C15B C14B 179.7(6) . .
C11B C10B C15B C14B 57.2(8) . .
C13B C14B C15B N2B 179.6(5) . .
C13B C14B C15B C10B -58.9(7) . .
C15B N2B C16B C17B 142.6(5) . .
Sm1B N2B C16B C17B -87.8(5) . .
N2B C16B C17B C22B 60.9(7) . .
N2B C16B C17B C18B -115.0(6) . .
C22B C17B C18B C19B 2.4(11) . .
C16B C17B C18B C19B 178.4(7) . .
C17B C18B C19B C20B -2.6(12) . .
C17B C18B C19B C23B 177.2(7) . .
C18B C19B C20B C21B 1.0(13) . .
C23B C19B C20B C21B -178.8(8) . .
C19B C20B C21B C22B 0.9(13) . .
C19B C20B C21B C27B 177.5(8) . .
Sm1B O2B C22B C17B -28.0(8) . .
Sm2B O2B C22B C17B 147.1(5) . .
Sm1B O2B C22B C21B 152.0(5) . .
Sm2B O2B C22B C21B -32.9(8) . .
C18B C17B C22B O2B 179.7(6) . .
C16B C17B C22B O2B 3.7(9) . .
C18B C17B C22B C21B -0.4(9) . .
C16B C17B C22B C21B -176.3(6) . .
C20B C21B C22B O2B 178.8(7) . .
C27B C21B C22B O2B 2.3(10) . .
C20B C21B C22B C17B -1.1(10) . .
C27B C21B C22B C17B -177.7(6) . .
C18B C19B C23B C24B -67.2(10) . .
C20B C19B C23B C24B 112.6(9) . .
C18B C19B C23B C25B 172.0(8) . .
C20B C19B C23B C25B -8.2(11) . .
C18B C19B C23B C24E 6.6(18) . .
C20B C19B C23B C24E -173.6(16) . .
C18B C19B C23B C26E 133.3(15) . .
C20B C19B C23B C26E -46.9(17) . .
C18B C19B C23B C26B 50.1(10) . .
C20B C19B C23B C26B -130.1(9) . .
C18B C19B C23B C25E -110.1(16) . .
C20B C19B C23B C25E 69.7(16) . .
C28B N3B C27B C21B 144.8(6) . .
Sm2B N3B C27B C21B -85.3(5) . .
C22B C21B C27B N3B 63.4(9) . .
C20B C21B C27B N3B -113.2(8) . .
C27B N3B C28B C29B -67.6(8) . .
Sm2B N3B C28B C29B 167.1(5) . .
C27B N3B C28B C28B 166.2(6) . 2_756
Sm2B N3B C28B C28B 41.0(8) . 2_756
N3B C28B C29B C30B -177.4(7) . .
C28B C28B C29B C30B -52.4(10) 2_756 .
C28B C29B C30B C30B 54.5(13) . 2_756
O5B N4B O4B Sm1B 42(2) . .
O6B N4B O4B Sm1B -149.1(12) . .
O4E Sm1B O4B N4B 64(6) . .
O3B Sm1B O4B N4B 75.4(15) 2_756 .
O1B Sm1B O4B N4B 153.2(14) . .
O3B Sm1B O4B N4B 81.9(15) . .
O2B Sm1B O4B N4B 7.4(15) . .
O1WB Sm1B O4B N4B -115.0(14) . .
N2B Sm1B O4B N4B -66.0(14) . .
N1B Sm1B O4B N4B -135.2(15) . .
Sm2B Sm1B O4B N4B 48.5(15) . .
Sm1B Sm1B O4B N4B 110.8(14) 2_756 .
O9B N5B O7B Sm2B 161.1(7) . .
O8B N5B O7B Sm2B -25.5(16) . .
O3B Sm2B O7B N5B -52.6(12) 2_756 .
O3B Sm2B O7B N5B -30.9(10) . .
O7E Sm2B O7B N5B 30.3(15) . .
O7E Sm2B O7B N5B 162.7(8) 2_756 .
O2B Sm2B O7B N5B 39.3(11) . .
O2B Sm2B O7B N5B -106.6(10) 2_756 .
O7B Sm2B O7B N5B 140.5(11) 2_756 .
N3B Sm2B O7B N5B 176.2(11) 2_756 .
N3B Sm2B O7B N5B 107.0(10) . .
Sm1B Sm2B O7B N5B -68.3(10) 2_756 .
Sm1B Sm2B O7B N5B -7.3(11) . .
O8E N5E O7E Sm2B 44.8(17) . .
O3B Sm2B O7E N5E 86.2(11) 2_756 .
O3B Sm2B O7E N5E 90.1(12) . .
O7E Sm2B O7E N5E -91.6(11) 2_756 .
O2B Sm2B O7E N5E 162.3(11) . .
O2B Sm2B O7E N5E 16.3(12) 2_756 .
O7B Sm2B O7E N5E -26.1(14) . .
O7B Sm2B O7E N5E -113.0(13) 2_756 .
N3B Sm2B O7E N5E -57.9(11) 2_756 .
N3B Sm2B O7E N5E -125.9(12) . .
Sm1B Sm2B O7E N5E 57.9(12) 2_756 .
Sm1B Sm2B O7E N5E 119.6(11) . .
