#------------------------------------------------------------------------------
#$Date: 2015-10-09 16:20:03 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162123 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054947.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_7054947
loop_
_publ_author_name
'Cheng, Hao'
'Xiao, Yang'
'Lu, Chengrong'
'Zhao, Bei'
'Wang, Yaorong'
'Yao, Yingming'
_publ_section_title
;
 Synthesis and characterization of bis(amidate) rare-earth metal amides
 and their application in catalytic addition of amines to carbodiimides
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7667
_journal_paper_doi               10.1039/C5NJ00506J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C76 H116 N6 O6 Si4 Sm2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H148 N6 O9 Si4 Sm2'
_chemical_formula_weight         1847.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.998(4)
_cell_angle_beta                 106.363(4)
_cell_angle_gamma                97.835(4)
_cell_formula_units_Z            1
_cell_length_a                   13.7002(6)
_cell_length_b                   13.9301(8)
_cell_length_c                   15.2548(5)
_cell_measurement_reflns_used    10609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8180
_cell_measurement_theta_min      3.5050
_cell_volume                     2556.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+3.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8419
_reflns_number_total             9499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00506j2.cif
_cod_data_source_block           g131206a
_cod_depositor_comments
'Adding full bibliography for 7054947--7054948.cif.'
_cod_database_code               7054947
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.790
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.97722(2) 0.62205(2) 0.60603(2) 0.02444(8) Uani 1 1 d . . . . .
Si1 Si 1.07726(10) 0.60479(11) 0.82360(9) 0.0430(3) Uani 1 1 d . . . . .
Si2 Si 0.99742(10) 0.79960(11) 0.84652(9) 0.0452(3) Uani 1 1 d . . . . .
O1 O 0.85822(19) 0.6855(2) 0.5284(2) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.90232(19) 0.4394(2) 0.46911(19) 0.0318(6) Uani 1 1 d . . . . .
O3 O 1.0905(2) 0.7860(2) 0.6193(2) 0.0444(8) Uani 1 1 d . . . . .
N1 N 0.6791(2) 0.6157(3) 0.4895(3) 0.0361(8) Uani 1 1 d . . . . .
N2 N 0.8097(2) 0.4923(3) 0.5651(2) 0.0275(7) Uani 1 1 d . . . . .
N3 N 1.0207(2) 0.6874(3) 0.7757(2) 0.0337(8) Uani 1 1 d . . . . .
C1 C 0.7579(3) 0.6509(3) 0.4702(3) 0.0329(9) Uani 1 1 d . . . . .
C2 C 0.7373(3) 0.6574(3) 0.3701(3) 0.0344(9) Uani 1 1 d . . . . .
C3 C 0.8001(3) 0.7349(4) 0.3582(3) 0.0441(11) Uani 1 1 d . . . . .
H3 H 0.8562 0.7829 0.4124 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7806(4) 0.7423(4) 0.2663(4) 0.0494(12) Uani 1 1 d . . . . .
H4 H 0.8230 0.7966 0.2608 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7000(4) 0.6710(4) 0.1830(3) 0.0462(11) Uani 1 1 d . . . . .
C6 C 0.6386(4) 0.5926(4) 0.1959(3) 0.0512(12) Uani 1 1 d . . . . .
H6 H 0.5841 0.5428 0.1412 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6557(3) 0.5861(4) 0.2872(3) 0.0415(10) Uani 1 1 d . . . . .
H7 H 0.6118 0.5332 0.2931 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6786(5) 0.6760(5) 0.0802(4) 0.0668(16) Uani 1 1 d D . . . .
C9 C 0.685(7) 0.569(2) 0.015(5) 0.117(10) Uani 0.5 1 d D U P A 1
H9A H 0.7556 0.5622 0.0367 0.175 Uiso 0.5 1 calc R U P A 1
H9B H 0.6641 0.5624 -0.0522 0.175 Uiso 0.5 1 calc R U P A 1
H9C H 0.6386 0.5147 0.0212 0.175 Uiso 0.5 1 calc R U P A 1
C10 C 0.756(4) 0.767(2) 0.079(5) 0.076(8) Uani 0.5 1 d D U P A 1
H10A H 0.7566 0.8315 0.1280 0.113 Uiso 0.5 1 calc R U P A 1
H10B H 0.7338 0.7700 0.0152 0.113 Uiso 0.5 1 calc R U P A 1
H10C H 0.8249 0.7550 0.0948 0.113 Uiso 0.5 1 calc R U P A 1
C11 C 0.561(2) 0.673(7) 0.043(6) 0.101(8) Uani 0.5 1 d D U P A 1
H11A H 0.5195 0.6050 0.0291 0.152 Uiso 0.5 1 calc R U P A 1
H11B H 0.5442 0.6874 -0.0164 0.152 Uiso 0.5 1 calc R U P A 1
H11C H 0.5453 0.7252 0.0926 0.152 Uiso 0.5 1 calc R U P A 1
C9A C 0.711(6) 0.590(3) 0.011(5) 0.117(10) Uani 0.5 1 d D U P A 2
H9AA H 0.7856 0.6026 0.0341 0.175 Uiso 0.5 1 calc R U P A 2
H9AB H 0.6868 0.5914 -0.0544 0.175 Uiso 0.5 1 calc R U P A 2
H9AC H 0.6792 0.5234 0.0087 0.175 Uiso 0.5 1 calc R U P A 2
C10A C 0.735(4) 0.785(2) 0.090(5) 0.078(9) Uani 0.5 1 d D U P A 2
H10D H 0.7079 0.8377 0.1276 0.116 Uiso 0.5 1 calc R U P A 2
H10E H 0.7221 0.7865 0.0255 0.116 Uiso 0.5 1 calc R U P A 2
H10F H 0.8088 0.7980 0.1234 0.116 Uiso 0.5 1 calc R U P A 2
C11A C 0.567(2) 0.685(7) 0.032(6) 0.104(8) Uani 0.5 1 d D U P A 2
H11D H 0.5161 0.6337 0.0355 0.156 Uiso 0.5 1 calc R U P A 2
H11E H 0.5549 0.6739 -0.0366 0.156 Uiso 0.5 1 calc R U P A 2
H11F H 0.5603 0.7541 0.0655 0.156 Uiso 0.5 1 calc R U P A 2
C12 C 0.6959(3) 0.6105(3) 0.5863(3) 0.0334(9) Uani 1 1 d . . . . .
H12 H 0.7590 0.6645 0.6347 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6005(3) 0.6317(4) 0.6165(3) 0.0459(11) Uani 1 1 d . . . . .
H13A H 0.5971 0.7032 0.6251 0.055 Uiso 1 1 calc R U . . .
H13B H 0.5369 0.5850 0.5637 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6050(4) 0.6162(4) 0.7113(4) 0.0546(13) Uani 1 1 d . . . . .
H14A H 0.6637 0.6687 0.7660 0.066 Uiso 1 1 calc R U . . .
H14B H 0.5410 0.6256 0.7245 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6176(4) 0.5079(4) 0.7041(4) 0.0510(12) Uani 1 1 d . . . . .
H15A H 0.5560 0.4555 0.6533 0.061 Uiso 1 1 calc R U . . .
H15B H 0.6233 0.5011 0.7665 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7157(3) 0.4885(4) 0.6790(3) 0.0411(10) Uani 1 1 d . . . . .
H16A H 0.7778 0.5375 0.7323 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7211 0.4181 0.6728 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7110(3) 0.5019(3) 0.5830(3) 0.0301(9) Uani 1 1 d . . . . .
H17 H 0.6526 0.4473 0.5282 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8113(3) 0.4262(3) 0.4845(3) 0.0271(8) Uani 1 1 d . . . . .
C19 C 0.7219(3) 0.3380(3) 0.4066(3) 0.0281(8) Uani 1 1 d . . . . .
C20 C 0.6908(3) 0.3296(3) 0.3093(3) 0.0355(9) Uani 1 1 d . . . . .
H20 H 0.7263 0.3783 0.2921 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6068(3) 0.2487(4) 0.2373(3) 0.0399(10) Uani 1 1 d . . . . .
H21 H 0.5864 0.2449 0.1725 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5521(3) 0.1729(3) 0.2595(3) 0.0333(9) Uani 1 1 d . . . . .
C23 C 0.5854(3) 0.1822(3) 0.3575(3) 0.0378(10) Uani 1 1 d . . . . .
H23 H 0.5518 0.1323 0.3748 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6681(3) 0.2646(3) 0.4304(3) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.6872 0.2703 0.4958 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4625(3) 0.0804(4) 0.1791(3) 0.0454(11) Uani 1 1 d . . . . .
C26 C 0.5100(5) -0.0115(5) 0.1460(5) 0.090(2) Uani 1 1 d . . . . .
H26A H 0.5416 -0.0292 0.2014 0.135 Uiso 1 1 calc R U . . .
H26B H 0.5625 0.0074 0.1200 0.135 Uiso 1 1 calc R U . . .
H26C H 0.4558 -0.0708 0.0956 0.135 Uiso 1 1 calc R U . . .
C27 C 0.3783(5) 0.0519(6) 0.2181(5) 0.098(3) Uani 1 1 d . . . . .
H27A H 0.3218 -0.0037 0.1658 0.147 Uiso 1 1 calc R U . . .
H27B H 0.3522 0.1121 0.2425 0.147 Uiso 1 1 calc R U . . .
H27C H 0.4070 0.0293 0.2708 0.147 Uiso 1 1 calc R U . . .
C28 C 0.4122(5) 0.1069(5) 0.0900(4) 0.083(2) Uani 1 1 d . . . . .
H28A H 0.3551 0.0489 0.0420 0.125 Uiso 1 1 calc R U . . .
H28B H 0.4637 0.1206 0.0610 0.125 Uiso 1 1 calc R U . . .
H28C H 0.3862 0.1680 0.1108 0.125 Uiso 1 1 calc R U . . .
C29 C 1.0691(4) 0.4844(4) 0.7168(4) 0.0506(12) Uani 1 1 d . . . . .
H29A H 0.9967 0.4506 0.6768 0.076 Uiso 1 1 calc R U . . .
H29B H 1.1011 0.4369 0.7416 0.076 Uiso 1 1 calc R U . . .
H29C H 1.1054 0.5043 0.6775 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0097(5) 0.5551(5) 0.8981(4) 0.0720(17) Uani 1 1 d . . . . .
H30A H 1.0203 0.6116 0.9590 0.108 Uiso 1 1 calc R U . . .
H30B H 1.0386 0.5005 0.9121 0.108 Uiso 1 1 calc R U . . .
H30C H 0.9358 0.5279 0.8611 0.108 Uiso 1 1 calc R U . . .
C31 C 1.2210(4) 0.6625(5) 0.9035(4) 0.0705(17) Uani 1 1 d . . . . .
H31A H 1.2547 0.7033 0.8753 0.106 Uiso 1 1 calc R U . . .
H31B H 1.2544 0.6069 0.9068 0.106 Uiso 1 1 calc R U . . .
H31C H 1.2268 0.7066 0.9689 0.106 Uiso 1 1 calc R U . . .
C32 C 0.9070(5) 0.7753(5) 0.9130(4) 0.0747(18) Uani 1 1 d . . . . .
H32A H 0.8465 0.7194 0.8678 0.112 Uiso 1 1 calc R U . . .
H32B H 0.8851 0.8379 0.9392 0.112 Uiso 1 1 calc R U . . .
H32C H 0.9430 0.7563 0.9661 0.112 Uiso 1 1 calc R U . . .
C33 C 1.1199(5) 0.8953(5) 0.9458(4) 0.0794(19) Uani 1 1 d . . . . .
H33A H 1.1476 0.8660 0.9936 0.119 Uiso 1 1 calc R U . . .
H33B H 1.1034 0.9595 0.9778 0.119 Uiso 1 1 calc R U . . .
H33C H 1.1712 0.9092 0.9169 0.119 Uiso 1 1 calc R U . . .
C34 C 0.9346(5) 0.8698(4) 0.7697(4) 0.0664(16) Uani 1 1 d . . . . .
H34A H 0.9281 0.9350 0.8119 0.100 Uiso 1 1 calc R U . . .
H34B H 0.8662 0.8272 0.7250 0.100 Uiso 1 1 calc R U . . .
H34C H 0.9772 0.8834 0.7326 0.100 Uiso 1 1 calc R U . . .
C35 C 1.1704(4) 0.8714(4) 0.7005(4) 0.0550(13) Uani 1 1 d D . . . .
H35A H 1.2398 0.8621 0.7027 0.066 Uiso 1 1 calc R U . B 1
H35B H 1.1625 0.8755 0.7628 0.066 Uiso 1 1 calc R U . B 1
C36 C 1.155(3) 0.9692(16) 0.6822(16) 0.097(4) Uani 0.5 1 d D . P C 1
H36A H 1.2221 1.0198 0.7052 0.117 Uiso 0.5 1 calc R U P C 1
H36B H 1.1101 1.0013 0.7152 0.117 Uiso 0.5 1 calc R U P C 1
C37 C 1.1032(15) 0.9293(10) 0.5689(18) 0.097(4) Uani 0.5 1 d D . P C 1
H37A H 1.1503 0.9559 0.5404 0.117 Uiso 0.5 1 calc R U P C 1
H37B H 1.0389 0.9517 0.5513 0.117 Uiso 0.5 1 calc R U P C 1
C36A C 1.167(3) 0.9634(15) 0.6635(15) 0.097(4) Uani 0.5 1 d D . P C 2
H36C H 1.1576 1.0239 0.7109 0.117 Uiso 0.5 1 calc R U P C 2
H36D H 1.2317 0.9839 0.6518 0.117 Uiso 0.5 1 calc R U P C 2
C37A C 1.0713(14) 0.9159(11) 0.565(2) 0.097(4) Uani 0.5 1 d D . P C 2
H37C H 1.0058 0.9213 0.5768 0.117 Uiso 0.5 1 calc R U P C 2
H37D H 1.0785 0.9485 0.5193 0.117 Uiso 0.5 1 calc R U P C 2
C38 C 1.0793(4) 0.8083(5) 0.5314(4) 0.0688(17) Uani 1 1 d D . . . .
H38A H 1.0085 0.7764 0.4838 0.083 Uiso 1 1 calc R U . C 1
H38B H 1.1287 0.7824 0.5008 0.083 Uiso 1 1 calc R U . C 1
O4 O 0.5848(13) 0.9239(15) 0.3591(11) 0.134(3) Uani 0.5 1 d D U P D 1
C39 C 0.631(2) 0.9620(18) 0.4658(13) 0.134(3) Uani 0.5 1 d D U P D 1
H39C H 0.6064 1.0224 0.4960 0.161 Uiso 0.5 1 calc R U P D 1
H39D H 0.7068 0.9831 0.4865 0.161 Uiso 0.5 1 calc R U P D 1
C40 C 0.599(2) 0.877(2) 0.497(2) 0.132(3) Uani 0.5 1 d D U P D 1
H40C H 0.5776 0.9032 0.5536 0.159 Uiso 0.5 1 calc R U P D 1
H40D H 0.6568 0.8454 0.5141 0.159 Uiso 0.5 1 calc R U P D 1
C41 C 0.510(3) 0.798(3) 0.4112(16) 0.132(3) Uani 0.5 1 d D U P D 1
H41C H 0.4427 0.8090 0.4162 0.158 Uiso 0.5 1 calc R U P D 1
H41D H 0.5124 0.7272 0.4052 0.158 Uiso 0.5 1 calc R U P D 1
C42 C 0.529(3) 0.8213(19) 0.3239(19) 0.134(3) Uani 0.5 1 d D U P D 1
H42C H 0.5678 0.7747 0.2951 0.160 Uiso 0.5 1 calc R U P D 1
H42D H 0.4621 0.8098 0.2732 0.160 Uiso 0.5 1 calc R U P D 1
O4A O 0.5457(13) 0.9308(15) 0.3772(12) 0.134(3) Uani 0.5 1 d D U P E 2
C39A C 0.6489(17) 0.933(2) 0.4375(15) 0.134(3) Uani 0.5 1 d D U P E 2
H39A H 0.6913 1.0048 0.4738 0.161 Uiso 0.5 1 calc R U P E 2
H39B H 0.6844 0.8939 0.3970 0.161 Uiso 0.5 1 calc R U P E 2
C40A C 0.631(2) 0.885(3) 0.505(2) 0.133(3) Uani 0.5 1 d D U P E 2
H40A H 0.6202 0.9340 0.5614 0.159 Uiso 0.5 1 calc R U P E 2
H40B H 0.6887 0.8554 0.5288 0.159 Uiso 0.5 1 calc R U P E 2
C41A C 0.531(2) 0.800(3) 0.4360(17) 0.130(3) Uani 0.5 1 d D U P E 2
H41A H 0.5428 0.7306 0.4256 0.156 Uiso 0.5 1 calc R U P E 2
H41B H 0.4746 0.8069 0.4623 0.156 Uiso 0.5 1 calc R U P E 2
C42A C 0.507(3) 0.8188(18) 0.3430(17) 0.134(3) Uani 0.5 1 d D U P E 2
H42A H 0.5424 0.7819 0.3011 0.161 Uiso 0.5 1 calc R U P E 2
H42B H 0.4317 0.7969 0.3066 0.161 Uiso 0.5 1 calc R U P E 2
O5 O 0.1535(16) 0.8352(12) 0.3485(10) 0.170(4) Uani 0.5 1 d D U P . .
C43 C 0.102(2) 0.8861(18) 0.2975(13) 0.172(4) Uani 0.5 1 d D U P . .
H43A H 0.1354 0.9608 0.3285 0.207 Uiso 0.5 1 calc R U P . .
H43B H 0.0298 0.8753 0.2942 0.207 Uiso 0.5 1 calc R U P . .
C44 C 0.108(2) 0.8451(17) 0.2041(13) 0.170(4) Uani 0.5 1 d D U P . .
H44A H 0.1493 0.8979 0.1916 0.204 Uiso 0.5 1 calc R U P . .
H44B H 0.0378 0.8204 0.1543 0.204 Uiso 0.5 1 calc R U P . .
C45 C 0.155(2) 0.7619(17) 0.2020(14) 0.173(4) Uani 0.5 1 d D U P . .
H45A H 0.2250 0.7785 0.1998 0.207 Uiso 0.5 1 calc R U P . .
H45B H 0.1131 0.6983 0.1457 0.207 Uiso 0.5 1 calc R U P . .
C46 C 0.158(2) 0.7520(16) 0.2925(13) 0.170(4) Uani 0.5 1 d D U P . .
H46A H 0.0988 0.6965 0.2808 0.204 Uiso 0.5 1 calc R U P . .
H46B H 0.2222 0.7345 0.3212 0.204 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Sm1 N3 114.52(12) . .
O1 Sm1 O2 118.21(10) . 2_766
N3 Sm1 O2 121.50(10) . 2_766
O1 Sm1 O3 79.47(10) . .
N3 Sm1 O3 89.98(11) . .
O2 Sm1 O3 76.68(10) 2_766 .
O1 Sm1 N2 77.51(10) . .
N3 Sm1 N2 97.07(11) . .
O2 Sm1 N2 117.03(10) 2_766 .
O3 Sm1 N2 156.82(10) . .
O1 Sm1 O2 92.31(10) . .
N3 Sm1 O2 134.63(11) . .
O2 Sm1 O2 66.13(9) 2_766 .
O3 Sm1 O2 132.23(9) . .
N2 Sm1 O2 51.94(9) . .
O1 Sm1 Si1 141.00(8) . .
N3 Sm1 Si1 28.99(9) . .
O2 Sm1 Si1 100.21(7) 2_766 .
O3 Sm1 Si1 104.74(7) . .
N2 Sm1 Si1 91.59(7) . .
O2 Sm1 Si1 110.29(7) . .
N3 Si1 C29 107.69(19) . .
N3 Si1 C30 115.1(2) . .
C29 Si1 C30 105.4(3) . .
N3 Si1 C31 113.8(2) . .
C29 Si1 C31 107.2(3) . .
C30 Si1 C31 107.0(3) . .
N3 Si1 Sm1 40.79(11) . .
C29 Si1 Sm1 67.10(14) . .
C30 Si1 Sm1 130.1(2) . .
C31 Si1 Sm1 122.55(19) . .
N3 Si2 C34 111.5(2) . .
N3 Si2 C32 113.6(2) . .
C34 Si2 C32 105.7(3) . .
N3 Si2 C33 113.3(3) . .
C34 Si2 C33 107.2(3) . .
C32 Si2 C33 105.1(3) . .
C1 O1 Sm1 136.8(3) . .
C18 O2 Sm1 152.4(2) . 2_766
C18 O2 Sm1 93.4(2) . .
Sm1 O2 Sm1 113.87(9) 2_766 .
C35 O3 C38 107.4(4) . .
C35 O3 Sm1 133.5(3) . .
C38 O3 Sm1 119.1(3) . .
C1 N1 C12 119.1(3) . .
C18 N2 C17 121.9(3) . .
C18 N2 Sm1 97.1(2) . .
C17 N2 Sm1 133.5(2) . .
Si1 N3 Si2 123.19(19) . .
Si1 N3 Sm1 110.22(17) . .
Si2 N3 Sm1 126.56(18) . .
N1 C1 O1 128.1(4) . .
N1 C1 C2 117.6(3) . .
O1 C1 C2 114.3(3) . .
C3 C2 C7 117.7(4) . .
C3 C2 C1 120.7(4) . .
C7 C2 C1 121.6(4) . .
C2 C3 C4 121.1(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 121.6(4) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 116.7(4) . .
C4 C5 C8 122.6(4) . .
C6 C5 C8 120.8(4) . .
C7 C6 C5 122.1(4) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C2 120.8(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C9 C8 C10 112(3) . .
C9A C8 C5 113(2) . .
C9 C8 C5 104(2) . .
C10 C8 C5 114(3) . .
C9A C8 C10A 110(2) . .
C5 C8 C10A 110(3) . .
C9 C8 C11 104(5) . .
C10 C8 C11 117(3) . .
C5 C8 C11 105(2) . .
C9A C8 C11A 113(5) . .
C5 C8 C11A 114(3) . .
C10A C8 C11A 95(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C9A H9AA 109.5 . .
C8 C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C8 C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C8 C10A H10D 109.5 . .
C8 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C8 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C8 C11A H11D 109.5 . .
C8 C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C8 C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
N1 C12 C13 108.7(3) . .
N1 C12 C17 110.2(3) . .
C13 C12 C17 110.6(3) . .
N1 C12 H12 109.1 . .
C13 C12 H12 109.1 . .
C17 C12 H12 109.1 . .
C14 C13 C12 112.7(4) . .
C14 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C15 C14 C13 111.2(4) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 C16 110.9(4) . .
C14 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 110.8(4) . .
C17 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
N2 C17 C16 109.8(3) . .
N2 C17 C12 107.4(3) . .
C16 C17 C12 111.8(3) . .
N2 C17 H17 109.2 . .
C16 C17 H17 109.2 . .
C12 C17 H17 109.2 . .
N2 C18 O2 115.7(3) . .
N2 C18 C19 126.8(3) . .
O2 C18 C19 117.5(3) . .
C24 C19 C20 118.8(4) . .
C24 C19 C18 120.8(3) . .
C20 C19 C18 120.4(3) . .
C19 C20 C21 120.3(4) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 121.9(4) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 116.9(4) . .
C23 C22 C25 121.1(4) . .
C21 C22 C25 121.9(4) . .
C22 C23 C24 121.4(4) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C19 C24 C23 120.7(4) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C27 C25 C26 110.5(6) . .
C27 C25 C28 108.1(5) . .
C26 C25 C28 108.7(5) . .
C27 C25 C22 111.0(4) . .
C26 C25 C22 107.4(4) . .
C28 C25 C22 111.2(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C29 H29A 109.5 . .
Si1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si1 C30 H30A 109.5 . .
Si1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si1 C31 H31A 109.5 . .
Si1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si2 C32 H32A 109.5 . .
Si2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si2 C33 H33A 109.5 . .
Si2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C35 C36 106.0(12) . .
O3 C35 C36A 102.5(10) . .
O3 C35 H35A 110.5 . .
C36 C35 H35A 110.5 . .
O3 C35 H35B 110.5 . .
C36 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C35 C36 C37 103.7(15) . .
C35 C36 H36A 111.0 . .
C37 C36 H36A 111.0 . .
C35 C36 H36B 111.0 . .
C37 C36 H36B 111.0 . .
H36A C36 H36B 109.0 . .
C36 C37 C38 105.6(16) . .
C36 C37 H37A 110.6 . .
C38 C37 H37A 110.6 . .
C36 C37 H37B 110.6 . .
C38 C37 H37B 110.6 . .
H37A C37 H37B 108.7 . .
C37A C36A C35 103.2(19) . .
C37A C36A H36C 111.1 . .
C35 C36A H36C 111.1 . .
C37A C36A H36D 111.1 . .
C35 C36A H36D 111.1 . .
H36C C36A H36D 109.1 . .
C38 C37A C36A 99.5(13) . .
C38 C37A H37C 111.9 . .
C36A C37A H37C 111.9 . .
C38 C37A H37D 111.9 . .
C36A C37A H37D 111.9 . .
H37C C37A H37D 109.6 . .
O3 C38 C37A 101.3(12) . .
O3 C38 C37 104.4(11) . .
O3 C38 H38A 110.9 . .
C37 C38 H38A 110.9 . .
O3 C38 H38B 110.9 . .
C37 C38 H38B 110.9 . .
H38A C38 H38B 108.9 . .
C42 O4 C39 108.8(18) . .
O4 C39 C40 108(2) . .
O4 C39 H39C 110.1 . .
C40 C39 H39C 110.1 . .
O4 C39 H39D 110.1 . .
C40 C39 H39D 110.1 . .
H39C C39 H39D 108.4 . .
C39 C40 C41 107(2) . .
C39 C40 H40C 110.4 . .
C41 C40 H40C 110.4 . .
C39 C40 H40D 110.4 . .
C41 C40 H40D 110.4 . .
H40C C40 H40D 108.6 . .
C40 C41 C42 101(2) . .
C40 C41 H41C 111.5 . .
C42 C41 H41C 111.5 . .
C40 C41 H41D 111.5 . .
C42 C41 H41D 111.5 . .
H41C C41 H41D 109.3 . .
O4 C42 C41 108(2) . .
O4 C42 H42C 110.0 . .
C41 C42 H42C 110.0 . .
O4 C42 H42D 110.0 . .
C41 C42 H42D 110.0 . .
H42C C42 H42D 108.4 . .
C42A O4A C39A 95(2) . .
O4A C39A C40A 105(2) . .
O4A C39A H39A 110.6 . .
C40A C39A H39A 110.6 . .
O4A C39A H39B 110.6 . .
C40A C39A H39B 110.6 . .
H39A C39A H39B 108.8 . .
C39A C40A C41A 99(2) . .
C39A C40A H40A 111.9 . .
C41A C40A H40A 111.9 . .
C39A C40A H40B 111.9 . .
C41A C40A H40B 111.9 . .
H40A C40A H40B 109.6 . .
C42A C41A C40A 104(2) . .
C42A C41A H41A 111.0 . .
C40A C41A H41A 111.0 . .
C42A C41A H41B 111.0 . .
C40A C41A H41B 111.0 . .
H41A C41A H41B 109.0 . .
O4A C42A C41A 103(2) . .
O4A C42A H42A 111.2 . .
C41A C42A H42A 111.2 . .
O4A C42A H42B 111.2 . .
C41A C42A H42B 111.2 . .
H42A C42A H42B 109.1 . .
C46 O5 C43 110.4(17) . .
O5 C43 C44 106.1(17) . .
O5 C43 H43A 110.5 . .
C44 C43 H43A 110.5 . .
O5 C43 H43B 110.5 . .
C44 C43 H43B 110.5 . .
H43A C43 H43B 108.7 . .
C43 C44 C45 106.0(16) . .
C43 C44 H44A 110.5 . .
C45 C44 H44A 110.5 . .
C43 C44 H44B 110.5 . .
C45 C44 H44B 110.5 . .
H44A C44 H44B 108.7 . .
C44 C45 C46 102.5(17) . .
C44 C45 H45A 111.3 . .
C46 C45 H45A 111.3 . .
C44 C45 H45B 111.3 . .
C46 C45 H45B 111.3 . .
H45A C45 H45B 109.2 . .
O5 C46 C45 108.2(17) . .
O5 C46 H46A 110.1 . .
C45 C46 H46A 110.1 . .
O5 C46 H46B 110.1 . .
C45 C46 H46B 110.1 . .
H46A C46 H46B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.198(3) .
Sm1 N3 2.309(3) .
Sm1 O2 2.363(3) 2_766
Sm1 O3 2.494(3) .
Sm1 N2 2.501(3) .
Sm1 O2 2.551(3) .
Sm1 Si1 3.3164(12) .
Si1 N3 1.713(4) .
Si1 C29 1.884(5) .
Si1 C30 1.886(5) .
Si1 C31 1.894(5) .
Si2 N3 1.715(4) .
Si2 C34 1.865(6) .
Si2 C32 1.869(6) .
Si2 C33 1.879(6) .
O1 C1 1.327(4) .
O2 C18 1.332(4) .
O2 Sm1 2.363(3) 2_766
O3 C35 1.438(5) .
O3 C38 1.445(6) .
N1 C1 1.274(5) .
N1 C12 1.457(5) .
N2 C18 1.282(5) .
N2 C17 1.468(4) .
C1 C2 1.507(6) .
C2 C3 1.379(6) .
C2 C7 1.385(6) .
C3 C4 1.392(6) .
C3 H3 0.9300 .
C4 C5 1.382(7) .
C4 H4 0.9300 .
C5 C6 1.385(7) .
C5 C8 1.539(6) .
C6 C7 1.382(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9A 1.521(17) .
C8 C9 1.527(17) .
C8 C10 1.537(17) .
C8 C10A 1.542(17) .
C8 C11 1.544(17) .
C8 C11A 1.545(17) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C10A H10D 0.9600 .
C10A H10E 0.9600 .
C10A H10F 0.9600 .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
C12 C13 1.537(5) .
C12 C17 1.542(6) .
C12 H12 0.9800 .
C13 C14 1.516(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.514(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.531(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.521(6) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17 0.9800 .
C18 C19 1.497(5) .
C19 C24 1.382(5) .
C19 C20 1.383(5) .
C20 C21 1.389(6) .
C20 H20 0.9300 .
C21 C22 1.397(6) .
C21 H21 0.9300 .
C22 C23 1.390(6) .
C22 C25 1.537(5) .
C23 C24 1.394(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C27 1.502(7) .
C25 C26 1.520(8) .
C25 C28 1.526(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.506(15) .
C35 C36A 1.560(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.543(18) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.547(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C36A C37A 1.557(18) .
C36A H36C 0.9700 .
C36A H36D 0.9700 .
C37A C38 1.449(15) .
C37A H37C 0.9700 .
C37A H37D 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O4 C42 1.374(16) .
O4 C39 1.448(17) .
C39 C40 1.470(17) .
C39 H39C 0.9700 .
C39 H39D 0.9700 .
C40 C41 1.483(17) .
C40 H40C 0.9700 .
C40 H40D 0.9700 .
C41 C42 1.548(17) .
C41 H41C 0.9700 .
C41 H41D 0.9700 .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
O4A C42A 1.441(16) .
O4A C39A 1.443(18) .
C39A C40A 1.459(17) .
C39A H39A 0.9700 .
C39A H39B 0.9700 .
C40A C41A 1.525(17) .
C40A H40A 0.9700 .
C40A H40B 0.9700 .
C41A C42A 1.481(17) .
C41A H41A 0.9700 .
C41A H41B 0.9700 .
C42A H42A 0.9700 .
C42A H42B 0.9700 .
O5 C46 1.216(15) .
O5 C43 1.337(15) .
C43 C44 1.379(16) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.398(17) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.421(16) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
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
C29 Si1 N3 Si2 172.2(2) .
C30 Si1 N3 Si2 54.9(3) .
C31 Si1 N3 Si2 -69.1(3) .
Sm1 Si1 N3 Si2 178.0(3) .
C29 Si1 N3 Sm1 -5.9(2) .
C30 Si1 N3 Sm1 -123.1(3) .
C31 Si1 N3 Sm1 112.9(2) .
C34 Si2 N3 Si1 -179.8(3) .
C32 Si2 N3 Si1 -60.6(3) .
C33 Si2 N3 Si1 59.2(3) .
C34 Si2 N3 Sm1 -2.1(3) .
C32 Si2 N3 Sm1 117.1(3) .
C33 Si2 N3 Sm1 -123.1(3) .
C12 N1 C1 O1 -0.1(7) .
C12 N1 C1 C2 -178.7(4) .
Sm1 O1 C1 N1 59.6(6) .
Sm1 O1 C1 C2 -121.8(4) .
N1 C1 C2 C3 148.4(4) .
O1 C1 C2 C3 -30.4(6) .
N1 C1 C2 C7 -31.9(6) .
O1 C1 C2 C7 149.3(4) .
C7 C2 C3 C4 1.2(7) .
C1 C2 C3 C4 -179.1(4) .
C2 C3 C4 C5 -1.9(8) .
C3 C4 C5 C6 0.8(8) .
C3 C4 C5 C8 -178.5(5) .
C4 C5 C6 C7 0.8(8) .
C8 C5 C6 C7 -179.9(5) .
C5 C6 C7 C2 -1.4(8) .
C3 C2 C7 C6 0.3(7) .
C1 C2 C7 C6 -179.3(4) .
C4 C5 C8 C9A 107(3) .
C6 C5 C8 C9A -72(3) .
C4 C5 C8 C9 123(3) .
C6 C5 C8 C9 -56(3) .
C4 C5 C8 C10 0(2) .
C6 C5 C8 C10 -178.8(19) .
C4 C5 C8 C10A -17(2) .
C6 C5 C8 C10A 163.9(19) .
C4 C5 C8 C11 -128(3) .
C6 C5 C8 C11 53(3) .
C4 C5 C8 C11A -122(4) .
C6 C5 C8 C11A 58(4) .
C1 N1 C12 C13 146.2(4) .
C1 N1 C12 C17 -92.5(4) .
N1 C12 C13 C14 173.7(4) .
C17 C12 C13 C14 52.6(5) .
C12 C13 C14 C15 -55.0(5) .
C13 C14 C15 C16 56.7(5) .
C14 C15 C16 C17 -57.4(5) .
C18 N2 C17 C16 124.9(4) .
Sm1 N2 C17 C16 -92.7(4) .
C18 N2 C17 C12 -113.2(4) .
Sm1 N2 C17 C12 29.1(4) .
C15 C16 C17 N2 175.0(4) .
C15 C16 C17 C12 55.8(5) .
N1 C12 C17 N2 66.2(4) .
C13 C12 C17 N2 -173.6(3) .
N1 C12 C17 C16 -173.2(3) .
C13 C12 C17 C16 -53.0(4) .
C17 N2 C18 O2 167.1(3) .
Sm1 N2 C18 O2 13.6(3) .
C17 N2 C18 C19 -11.9(6) .
Sm1 N2 C18 C19 -165.4(3) .
Sm1 O2 C18 N2 158.1(4) 2_766
Sm1 O2 C18 N2 -13.3(3) .
Sm1 O2 C18 C19 -22.9(7) 2_766
Sm1 O2 C18 C19 165.8(3) .
N2 C18 C19 C24 -54.1(6) .
O2 C18 C19 C24 126.9(4) .
N2 C18 C19 C20 124.9(4) .
O2 C18 C19 C20 -54.0(5) .
C24 C19 C20 C21 0.1(6) .
C18 C19 C20 C21 -179.0(4) .
C19 C20 C21 C22 -0.9(7) .
C20 C21 C22 C23 0.2(7) .
C20 C21 C22 C25 -177.1(4) .
C21 C22 C23 C24 1.3(7) .
C25 C22 C23 C24 178.6(4) .
C20 C19 C24 C23 1.5(6) .
C18 C19 C24 C23 -179.5(4) .
C22 C23 C24 C19 -2.2(7) .
C23 C22 C25 C27 37.7(7) .
C21 C22 C25 C27 -145.1(5) .
C23 C22 C25 C26 -83.2(6) .
C21 C22 C25 C26 94.0(6) .
C23 C22 C25 C28 158.1(5) .
C21 C22 C25 C28 -24.8(7) .
C38 O3 C35 C36 37.8(14) .
Sm1 O3 C35 C36 -141.5(14) .
C38 O3 C35 C36A 24.3(14) .
Sm1 O3 C35 C36A -154.9(13) .
O3 C35 C36 C37 -27(3) .
C35 C36 C37 C38 7(3) .
O3 C35 C36A C37A 7(3) .
C35 C36A C37A C38 -34(3) .
C35 O3 C38 C37A -48.4(8) .
Sm1 O3 C38 C37A 130.9(8) .
C35 O3 C38 C37 -32.2(10) .
Sm1 O3 C38 C37 147.2(9) .
C36A C37A C38 O3 49(2) .
C36 C37 C38 O3 15(3) .
C42 O4 C39 C40 -1(3) .
O4 C39 C40 C41 -16(3) .
C39 C40 C41 C42 24(3) .
C39 O4 C42 C41 17(3) .
C40 C41 C42 O4 -25(3) .
C42A O4A C39A C40A -57(2) .
O4A C39A C40A C41A 37(3) .
C39A C40A C41A C42A -3(3) .
C39A O4A C42A C41A 52(3) .
C40A C41A C42A O4A -32(3) .
C46 O5 C43 C44 -21(3) .
O5 C43 C44 C45 6(3) .
C43 C44 C45 C46 9(3) .
C43 O5 C46 C45 28(3) .
C44 C45 C46 O5 -23(3) .
