#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304864.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_4304864
loop_
_publ_author_name
'Qiuwen Wang'
'Li Xiang'
'Haibin Song'
'Guofu Zi'
_publ_section_title
;
Synthesis of Amidolanthanides with New Chiral Biaryl-Based NNO Ligands and
Their Use as Catalysts for Enantioselective Hydroamination/Cyclization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4319
_journal_page_last               4328
_journal_paper_doi               10.1021/ic702461f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C53.50 H72 N6 O2 Si4 Sm2'
_chemical_formula_sum            'C53.5 H72 N6 O2 Si4 Sm2'
_chemical_formula_weight         1244.23
_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                 98.219(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0865(18)
_cell_length_b                   13.0993(12)
_cell_length_c                   20.2350(15)
_cell_measurement_reflns_used    7180
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     5794.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24842
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.6287
_exptl_absorpt_correction_T_min  0.5867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11152
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                9177
_reflns_number_total             11152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702461f-file003_2.cif
_cod_data_source_block           compound6
_cod_original_formula_sum        'C53.50 H72 N6 O2 Si4 Sm2'
_cod_database_code               4304864
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
Sm1 Sm 0.744724(10) 0.30518(2) 0.827517(10) 0.02043(6) Uani 1 1 d . . .
Sm2 Sm 0.624850(11) 0.44950(2) 0.717012(11) 0.02700(7) Uani 1 1 d . . .
Si1 Si 0.88253(6) 0.43844(15) 0.85048(6) 0.0316(4) Uani 1 1 d . . .
Si2 Si 0.85038(6) 0.29053(15) 0.95841(6) 0.0365(4) Uani 1 1 d . . .
Si3 Si 0.58120(6) 0.64904(13) 0.62071(7) 0.0312(4) Uani 1 1 d . . .
Si4 Si 0.60606(6) 0.69766(13) 0.76997(7) 0.0312(4) Uani 1 1 d . . .
O1 O 0.65606(12) 0.4177(2) 0.82548(13) 0.0164(8) Uani 1 1 d . . .
N1 N 0.65880(16) 0.1731(3) 0.82486(17) 0.0192(9) Uani 1 1 d . . .
O2 O 0.73052(12) 0.3926(3) 0.73145(14) 0.0267(9) Uani 1 1 d . . .
C50 C 0.5530(2) 0.6494(5) 0.8285(3) 0.0526(18) Uani 1 1 d . . .
H50A H 0.5109 0.6495 0.8054 0.079 Uiso 1 1 calc R . .
H50B H 0.5559 0.6940 0.8677 0.079 Uiso 1 1 calc R . .
H50C H 0.5647 0.5798 0.8427 0.079 Uiso 1 1 calc R . .
C6 C 0.62019(19) 0.2959(5) 0.9797(2) 0.0233(11) Uani 1 1 d . . .
C34 C 0.5629(2) 0.2638(4) 0.6233(2) 0.0326(14) Uani 1 1 d . . .
H34 H 0.5559 0.2067 0.5943 0.039 Uiso 1 1 calc R . .
C9 C 0.5946(2) 0.1907(4) 0.8208(2) 0.0200(11) Uani 1 1 d . . .
N3 N 0.61964(15) 0.2891(4) 0.64729(16) 0.0250(10) Uani 1 1 d . . .
N4 N 0.52075(17) 0.3992(3) 0.68523(18) 0.0248(10) Uani 1 1 d . . .
C13 C 0.51196(18) 0.2958(4) 0.8520(2) 0.0211(10) Uani 1 1 d . . .
C49 C 0.5846(2) 0.8329(4) 0.7502(2) 0.0411(17) Uani 1 1 d . . .
H49A H 0.6152 0.8643 0.7261 0.062 Uiso 1 1 calc R . .
H49B H 0.5827 0.8704 0.7917 0.062 Uiso 1 1 calc R . .
H49C H 0.5445 0.8351 0.7223 0.062 Uiso 1 1 calc R . .
C20 C 0.7351(2) 0.3634(5) 0.6150(2) 0.0287(14) Uani 1 1 d U . .
C1 C 0.61721(18) 0.3221(4) 0.9118(2) 0.0176(11) Uani 1 1 d . . .
C15 C 0.6783(2) 0.0803(4) 0.81914(19) 0.0253(12) Uani 1 1 d . . .
H15 H 0.6506 0.0253 0.8206 0.030 Uiso 1 1 calc R . .
C8 C 0.57375(19) 0.2705(3) 0.8601(2) 0.0166(11) Uani 1 1 d . . .
C17 C 0.7685(2) -0.0339(5) 0.8055(2) 0.0342(13) Uani 1 1 d . . .
H17 H 0.7509 -0.0996 0.8087 0.041 Uiso 1 1 calc R . .
N6 N 0.60450(15) 0.6177(3) 0.70298(16) 0.0239(10) Uani 1 1 d . . .
C24 C 0.7560(2) 0.5048(6) 0.5447(3) 0.047(2) Uani 1 1 d . . .
H24 H 0.7605 0.5319 0.5022 0.056 Uiso 1 1 calc R . .
C4 C 0.6909(2) 0.4371(5) 1.0083(2) 0.0360(14) Uani 1 1 d . . .
H4 H 0.7143 0.4778 1.0416 0.043 Uiso 1 1 calc R . .
N5 N 0.83571(16) 0.3522(3) 0.88313(17) 0.0268(11) Uani 1 1 d . . .
C14 C 0.4890(2) 0.3829(4) 0.8911(2) 0.0325(14) Uani 1 1 d . . .
H14A H 0.5026 0.3727 0.9389 0.049 Uiso 1 1 calc R . .
H14B H 0.4442 0.3848 0.8828 0.049 Uiso 1 1 calc R . .
H14C H 0.5053 0.4477 0.8769 0.049 Uiso 1 1 calc R . .
C12 C 0.4712(2) 0.2431(4) 0.8061(2) 0.0263(12) Uani 1 1 d . . .
H12 H 0.4292 0.2616 0.7997 0.032 Uiso 1 1 calc R . .
C3 C 0.69077(19) 0.4596(4) 0.94025(19) 0.0272(12) Uani 1 1 d . . .
H3 H 0.7158 0.5127 0.9271 0.033 Uiso 1 1 calc R . .
C36 C 0.44947(19) 0.3083(5) 0.6159(2) 0.0358(12) Uani 1 1 d . . .
H36 H 0.4317 0.2599 0.5839 0.043 Uiso 1 1 calc R . .
C10 C 0.55282(19) 0.1378(4) 0.7760(2) 0.0225(11) Uani 1 1 d . . .
H10 H 0.5662 0.0843 0.7499 0.027 Uiso 1 1 calc R . .
C38 C 0.46399(19) 0.4348(4) 0.6905(2) 0.0266(12) Uani 1 1 d . . .
H38 H 0.4558 0.4890 0.7191 0.032 Uiso 1 1 calc R . .
N2 N 0.77914(17) 0.1377(3) 0.80349(17) 0.0228(10) Uani 1 1 d . . .
C45 C 0.5898(2) 0.5339(4) 0.5676(2) 0.0339(14) Uani 1 1 d . . .
H45A H 0.6305 0.5040 0.5804 0.051 Uiso 1 1 calc R . .
H45B H 0.5851 0.5541 0.5205 0.051 Uiso 1 1 calc R . .
H45C H 0.5585 0.4834 0.5741 0.051 Uiso 1 1 calc R . .
C42 C 0.7796(2) 0.2149(4) 0.9685(2) 0.0284(13) Uani 1 1 d . . .
H42A H 0.7451 0.2616 0.9694 0.043 Uiso 1 1 calc R . .
H42B H 0.7866 0.1762 1.0103 0.043 Uiso 1 1 calc R . .
H42C H 0.7703 0.1675 0.9309 0.043 Uiso 1 1 calc R . .
C22 C 0.7563(2) 0.5298(5) 0.6629(2) 0.0371(15) Uani 1 1 d . . .
H22 H 0.7609 0.5743 0.7004 0.045 Uiso 1 1 calc R . .
C28 C 0.6669(2) 0.2162(4) 0.6386(2) 0.0290(13) Uani 1 1 d . . .
C21 C 0.74169(19) 0.4275(4) 0.6700(2) 0.0259(13) Uani 1 1 d . . .
C7 C 0.5873(2) 0.2053(4) 1.0005(2) 0.0279(13) Uani 1 1 d . . .
H7A H 0.5468 0.2010 0.9736 0.042 Uiso 1 1 calc R . .
H7B H 0.5827 0.2115 1.0478 0.042 Uiso 1 1 calc R . .
H7C H 0.6107 0.1435 0.9938 0.042 Uiso 1 1 calc R . .
C41 C 0.95940(19) 0.4610(5) 0.9015(2) 0.0448(16) Uani 1 1 d . . .
H41A H 0.9539 0.4915 0.9444 0.067 Uiso 1 1 calc R . .
H41B H 0.9833 0.5074 0.8773 0.067 Uiso 1 1 calc R . .
H41C H 0.9811 0.3959 0.9092 0.067 Uiso 1 1 calc R . .
C2 C 0.65354(19) 0.4031(4) 0.8926(2) 0.0211(11) Uani 1 1 d . . .
C29 C 0.6575(2) 0.1132(4) 0.6480(2) 0.0348(14) Uani 1 1 d . . .
H29 H 0.6188 0.0900 0.6573 0.042 Uiso 1 1 calc R . .
C47 C 0.4984(2) 0.6878(4) 0.6040(2) 0.0365(14) Uani 1 1 d . . .
H47A H 0.4726 0.6307 0.6142 0.055 Uiso 1 1 calc R . .
H47B H 0.4878 0.7067 0.5569 0.055 Uiso 1 1 calc R . .
H47C H 0.4915 0.7464 0.6322 0.055 Uiso 1 1 calc R . .
C5 C 0.6569(2) 0.3557(4) 1.0270(2) 0.0251(12) Uani 1 1 d . . .
H5 H 0.6586 0.3400 1.0730 0.030 Uiso 1 1 calc R . .
C35 C 0.5118(2) 0.3203(4) 0.6401(2) 0.0288(13) Uani 1 1 d . . .
C40 C 0.8420(2) 0.5633(5) 0.8388(2) 0.0415(16) Uani 1 1 d . . .
H40A H 0.8008 0.5526 0.8145 0.062 Uiso 1 1 calc R . .
H40B H 0.8648 0.6093 0.8132 0.062 Uiso 1 1 calc R . .
H40C H 0.8390 0.5936 0.8825 0.062 Uiso 1 1 calc R . .
C11 C 0.4907(2) 0.1639(4) 0.7694(2) 0.0297(13) Uani 1 1 d . . .
H11 H 0.4618 0.1266 0.7395 0.036 Uiso 1 1 calc R . .
C30 C 0.7044(2) 0.0430(5) 0.6439(2) 0.0403(15) Uani 1 1 d . . .
H30 H 0.6976 -0.0280 0.6492 0.048 Uiso 1 1 calc R . .
C32 C 0.7715(2) 0.1821(5) 0.6227(2) 0.0333(15) Uani 1 1 d . . .
C16 C 0.7390(2) 0.0587(4) 0.8109(2) 0.0231(12) Uani 1 1 d . . .
C37 C 0.4191(2) 0.3818(4) 0.6483(3) 0.0421(16) Uani 1 1 d . . .
H37 H 0.3762 0.3936 0.6429 0.051 Uiso 1 1 calc R . .
C18 C 0.8278(2) -0.0145(5) 0.7948(2) 0.0412(16) Uani 1 1 d . . .
H18 H 0.8587 -0.0631 0.7894 0.049 Uiso 1 1 calc R . .
C31 C 0.7610(3) 0.0779(5) 0.6321(2) 0.0453(18) Uani 1 1 d . . .
H31 H 0.7932 0.0305 0.6303 0.054 Uiso 1 1 calc R . .
C26 C 0.7284(2) 0.3347(5) 0.4895(2) 0.049(2) Uani 1 1 d . . .
H26A H 0.6867 0.3076 0.4861 0.074 Uiso 1 1 calc R . .
H26B H 0.7576 0.2780 0.4934 0.074 Uiso 1 1 calc R . .
H26C H 0.7326 0.3748 0.4495 0.074 Uiso 1 1 calc R . .
C23 C 0.7640(2) 0.5661(5) 0.6000(2) 0.0431(17) Uani 1 1 d . . .
H23 H 0.7752 0.6355 0.5953 0.052 Uiso 1 1 calc R . .
C25 C 0.7413(2) 0.4028(5) 0.5513(2) 0.0317(15) Uani 1 1 d . . .
C48 C 0.6858(2) 0.6981(4) 0.8177(2) 0.0425(15) Uani 1 1 d . . .
H48A H 0.6939 0.6325 0.8406 0.064 Uiso 1 1 calc R . .
H48B H 0.6895 0.7533 0.8507 0.064 Uiso 1 1 calc R . .
H48C H 0.7154 0.7087 0.7867 0.064 Uiso 1 1 calc R . .
C44 C 0.8655(2) 0.3815(4) 1.0314(2) 0.0483(18) Uani 1 1 d . . .
H44A H 0.9038 0.4184 1.0293 0.072 Uiso 1 1 calc R . .
H44B H 0.8689 0.3429 1.0733 0.072 Uiso 1 1 calc R . .
H44C H 0.8317 0.4304 1.0296 0.072 Uiso 1 1 calc R . .
C19 C 0.8328(2) 0.0914(5) 0.7937(2) 0.0366(14) Uani 1 1 d . . .
H19 H 0.8688 0.1271 0.7870 0.044 Uiso 1 1 calc R . .
C33 C 0.8350(2) 0.2148(5) 0.6118(2) 0.0504(19) Uani 1 1 d . . .
H33A H 0.8579 0.2381 0.6543 0.076 Uiso 1 1 calc R . .
H33B H 0.8320 0.2707 0.5793 0.076 Uiso 1 1 calc R . .
H33C H 0.8564 0.1569 0.5950 0.076 Uiso 1 1 calc R . .
C46 C 0.6294(2) 0.7524(5) 0.5901(2) 0.0554(19) Uani 1 1 d . . .
H46A H 0.6211 0.8175 0.6110 0.083 Uiso 1 1 calc R . .
H46B H 0.6194 0.7586 0.5414 0.083 Uiso 1 1 calc R . .
H46C H 0.6728 0.7352 0.6018 0.083 Uiso 1 1 calc R . .
C43 C 0.9142(2) 0.1946(5) 0.9617(3) 0.059(2) Uani 1 1 d . . .
H43A H 0.9064 0.1492 0.9229 0.089 Uiso 1 1 calc R . .
H43B H 0.9162 0.1542 1.0027 0.089 Uiso 1 1 calc R . .
H43C H 0.9531 0.2304 0.9611 0.089 Uiso 1 1 calc R . .
C27 C 0.7237(2) 0.2523(5) 0.6252(2) 0.0311(15) Uani 1 1 d . . .
C39 C 0.8980(2) 0.3917(4) 0.7656(2) 0.0394(16) Uani 1 1 d . . .
H39A H 0.9211 0.3276 0.7710 0.059 Uiso 1 1 calc R . .
H39B H 0.9219 0.4431 0.7454 0.059 Uiso 1 1 calc R . .
H39C H 0.8591 0.3803 0.7367 0.059 Uiso 1 1 calc R . .
C51 C -0.0669(5) 0.4711(10) 0.5490(6) 0.101(6) Uani 0.50 1 d PDU . .
H51A H -0.1050 0.4545 0.5222 0.151 Uiso 0.50 1 d PR . .
H51B H -0.0564 0.4185 0.5817 0.151 Uiso 0.50 1 d PR . .
H51C H -0.0706 0.5351 0.5712 0.151 Uiso 0.50 1 d PR . .
C52 C -0.0185(3) 0.4804(5) 0.5052(3) 0.063(5) Uani 0.50 1 d PGDU . .
C53 C -0.0314(3) 0.4626(7) 0.4369(4) 0.081(5) Uani 0.50 1 d PGDU . .
H53A H -0.0721 0.4440 0.4174 0.097 Uiso 0.50 1 d PR . .
C54 C 0.0145(4) 0.4718(7) 0.3969(3) 0.090(5) Uani 0.50 1 d PGDU . .
H54A H 0.0055 0.4595 0.3498 0.108 Uiso 0.50 1 d PR . .
C55 C 0.0734(4) 0.4987(7) 0.4252(4) 0.036(3) Uani 0.50 1 d PGDU . .
H55A H 0.1051 0.5051 0.3976 0.043 Uiso 0.50 1 d PR . .
C56 C 0.0864(3) 0.5165(7) 0.4935(4) 0.070(4) Uani 0.50 1 d PGDU . .
H56A H 0.1270 0.5352 0.5130 0.084 Uiso 0.50 1 d PR . .
C57 C 0.0405(4) 0.5074(6) 0.5335(3) 0.051(4) Uani 0.50 1 d PGDU . .
H57A H 0.0494 0.5197 0.5806 0.061 Uiso 0.50 1 d 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'
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
_geom_angle_publ_flag
O2 Sm1 N5 107.40(12) . . ?
O2 Sm1 N2 107.55(12) . . ?
N5 Sm1 N2 93.78(14) . . ?
O2 Sm1 O1 70.42(10) . . ?
N5 Sm1 O1 120.01(12) . . ?
N2 Sm1 O1 145.60(11) . . ?
O2 Sm1 N1 108.39(11) . . ?
N5 Sm1 N1 143.43(12) . . ?
N2 Sm1 N1 68.47(13) . . ?
O1 Sm1 N1 79.49(10) . . ?
O2 Sm1 C2 98.62(12) . . ?
N5 Sm1 C2 106.54(13) . . ?
N2 Sm1 C2 140.22(13) . . ?
O1 Sm1 C2 28.81(10) . . ?
N1 Sm1 C2 75.19(13) . . ?
O2 Sm1 Si2 136.64(8) . . ?
N5 Sm1 Si2 29.25(9) . . ?
N2 Sm1 Si2 84.28(9) . . ?
O1 Sm1 Si2 121.66(7) . . ?
N1 Sm1 Si2 114.66(8) . . ?
C2 Sm1 Si2 96.95(9) . . ?
O2 Sm1 Sm2 38.78(7) . . ?
N5 Sm1 Sm2 132.05(10) . . ?
N2 Sm1 Sm2 124.18(8) . . ?
O1 Sm1 Sm2 35.52(6) . . ?
N1 Sm1 Sm2 82.49(8) . . ?
C2 Sm1 Sm2 64.07(9) . . ?
Si2 Sm1 Sm2 151.36(4) . . ?
O1 Sm2 N6 109.39(12) . . ?
O1 Sm2 N4 111.18(11) . . ?
N6 Sm2 N4 93.93(13) . . ?
O1 Sm2 O2 70.71(9) . . ?
N6 Sm2 O2 119.02(12) . . ?
N4 Sm2 O2 145.01(13) . . ?
O1 Sm2 N3 112.04(11) . . ?
N6 Sm2 N3 138.54(12) . . ?
N4 Sm2 N3 69.82(13) . . ?
O2 Sm2 N3 77.17(11) . . ?
O1 Sm2 C21 98.03(11) . . ?
N6 Sm2 C21 103.12(14) . . ?
N4 Sm2 C21 138.94(14) . . ?
O2 Sm2 C21 28.41(10) . . ?
N3 Sm2 C21 72.80(13) . . ?
O1 Sm2 Si3 138.01(8) . . ?
N6 Sm2 Si3 28.63(9) . . ?
N4 Sm2 Si3 82.62(10) . . ?
O2 Sm2 Si3 120.39(8) . . ?
N3 Sm2 Si3 109.95(9) . . ?
C21 Sm2 Si3 94.78(11) . . ?
O1 Sm2 Si4 84.57(8) . . ?
N6 Sm2 Si4 24.97(9) . . ?
N4 Sm2 Si4 100.87(11) . . ?
O2 Sm2 Si4 113.97(8) . . ?
N3 Sm2 Si4 162.84(8) . . ?
C21 Sm2 Si4 110.33(12) . . ?
Si3 Sm2 Si4 53.52(4) . . ?
O1 Sm2 Sm1 39.31(7) . . ?
N6 Sm2 Sm1 132.98(8) . . ?
N4 Sm2 Sm1 126.53(10) . . ?
O2 Sm2 Sm1 35.30(7) . . ?
N3 Sm2 Sm1 83.38(8) . . ?
C21 Sm2 Sm1 63.62(9) . . ?
Si3 Sm2 Sm1 150.84(3) . . ?
Si4 Sm2 Sm1 113.35(2) . . ?
N5 Si1 C40 108.6(2) . . ?
N5 Si1 C41 115.9(2) . . ?
C40 Si1 C41 108.2(3) . . ?
N5 Si1 C39 109.3(2) . . ?
C40 Si1 C39 108.3(2) . . ?
C41 Si1 C39 106.4(2) . . ?
N5 Si2 C43 113.1(2) . . ?
N5 Si2 C42 106.82(19) . . ?
C43 Si2 C42 105.9(3) . . ?
N5 Si2 C44 112.8(2) . . ?
C43 Si2 C44 110.2(3) . . ?
C42 Si2 C44 107.7(2) . . ?
N5 Si2 Sm1 39.78(12) . . ?
C43 Si2 Sm1 120.70(18) . . ?
C42 Si2 Sm1 67.20(14) . . ?
C44 Si2 Sm1 128.38(18) . . ?
N6 Si3 C45 108.8(2) . . ?
N6 Si3 C46 112.7(2) . . ?
C45 Si3 C46 106.3(2) . . ?
N6 Si3 C47 112.76(19) . . ?
C45 Si3 C47 106.8(2) . . ?
C46 Si3 C47 109.1(3) . . ?
N6 Si3 Sm2 38.99(14) . . ?
C45 Si3 Sm2 70.06(15) . . ?
C46 Si3 Sm2 129.03(19) . . ?
C47 Si3 Sm2 120.75(18) . . ?
N6 Si4 C49 115.9(2) . . ?
N6 Si4 C48 108.7(2) . . ?
C49 Si4 C48 107.4(2) . . ?
N6 Si4 C50 110.4(2) . . ?
C49 Si4 C50 106.9(2) . . ?
C48 Si4 C50 107.3(2) . . ?
N6 Si4 Sm2 33.91(13) . . ?
C49 Si4 Sm2 149.71(16) . . ?
C48 Si4 Sm2 90.97(18) . . ?
C50 Si4 Sm2 89.57(19) . . ?
C2 O1 Sm2 159.8(3) . . ?
C2 O1 Sm1 92.6(2) . . ?
Sm2 O1 Sm1 105.17(11) . . ?
C15 N1 C9 119.0(4) . . ?
C15 N1 Sm1 112.2(3) . . ?
C9 N1 Sm1 128.2(3) . . ?
C21 O2 Sm1 158.6(3) . . ?
C21 O2 Sm2 94.7(2) . . ?
Sm1 O2 Sm2 105.93(11) . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C6 C1 118.1(5) . . ?
C5 C6 C7 120.9(4) . . ?
C1 C6 C7 121.0(5) . . ?
N3 C34 C35 121.5(5) . . ?
N3 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C10 C9 N1 121.4(4) . . ?
C10 C9 C8 119.6(4) . . ?
N1 C9 C8 118.8(4) . . ?
C34 N3 C28 117.0(5) . . ?
C34 N3 Sm2 112.3(3) . . ?
C28 N3 Sm2 130.0(3) . . ?
C38 N4 C35 105.3(4) . . ?
C38 N4 Sm2 138.5(3) . . ?
C35 N4 Sm2 115.3(3) . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 C14 119.5(4) . . ?
C8 C13 C14 120.9(4) . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C21 C20 C25 119.9(6) . . ?
C21 C20 C27 118.7(5) . . ?
C25 C20 C27 121.4(5) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 C8 120.9(4) . . ?
C2 C1 C8 119.0(4) . . ?
N1 C15 C16 122.3(5) . . ?
N1 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C13 C8 C9 119.8(4) . . ?
C13 C8 C1 120.1(4) . . ?
C9 C8 C1 120.0(4) . . ?
C18 C17 C16 108.6(5) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Si4 N6 Si3 126.2(3) . . ?
Si4 N6 Sm2 121.11(18) . . ?
Si3 N6 Sm2 112.38(19) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
Si2 N5 Si1 127.0(2) . . ?
Si2 N5 Sm1 110.98(18) . . ?
Si1 N5 Sm1 122.04(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C37 C36 C35 105.9(5) . . ?
C37 C36 H36 127.1 . . ?
C35 C36 H36 127.1 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C38 C37 111.4(4) . . ?
N4 C38 H38 124.3 . . ?
C37 C38 H38 124.3 . . ?
C19 N2 C16 105.4(4) . . ?
C19 N2 Sm1 137.8(4) . . ?
C16 N2 Sm1 115.8(3) . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 N3 120.2(5) . . ?
C27 C28 N3 118.9(5) . . ?
O2 C21 C20 120.8(5) . . ?
O2 C21 C22 119.1(5) . . ?
C20 C21 C22 120.0(5) . . ?
O2 C21 Sm2 56.84(19) . . ?
C20 C21 Sm2 109.2(3) . . ?
C22 C21 Sm2 99.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C2 C3 120.4(4) . . ?
O1 C2 C1 118.5(4) . . ?
C3 C2 C1 120.7(4) . . ?
O1 C2 Sm1 58.63(19) . . ?
C3 C2 Sm1 99.9(3) . . ?
C1 C2 Sm1 104.7(3) . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N4 C35 C36 110.9(4) . . ?
N4 C35 C34 120.3(4) . . ?
C36 C35 C34 128.9(5) . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C31 C32 C27 119.5(5) . . ?
C31 C32 C33 118.1(5) . . ?
C27 C32 C33 122.4(6) . . ?
N2 C16 C17 109.2(4) . . ?
N2 C16 C15 120.0(4) . . ?
C17 C16 C15 130.8(5) . . ?
C36 C37 C38 106.5(4) . . ?
C36 C37 H37 126.8 . . ?
C38 C37 H37 126.8 . . ?
C17 C18 C19 105.3(5) . . ?
C17 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
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 . . ?
C24 C23 C22 122.0(6) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C24 C25 C20 119.6(5) . . ?
C24 C25 C26 120.2(5) . . ?
C20 C25 C26 120.1(6) . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C19 C18 111.6(5) . . ?
N2 C19 H19 124.2 . . ?
C18 C19 H19 124.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C27 C32 118.8(6) . . ?
C28 C27 C20 121.8(5) . . ?
C32 C27 C20 119.3(5) . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C55 C51 C56 102.5(12) 2_556 2_556 ?
C55 C51 C54 69.6(18) 2_556 2_556 ?
C56 C51 C54 140.0(10) 2_556 2_556 ?
C55 C51 C52 132.4(14) 2_556 . ?
C56 C51 C52 73.7(9) 2_556 . ?
C54 C51 C52 83.5(7) 2_556 . ?
C55 C51 C57 132.5(8) 2_556 2_556 ?
C56 C51 C57 45.9(7) 2_556 2_556 ?
C54 C51 C57 110.0(9) 2_556 2_556 ?
C52 C51 C57 28.5(4) . 2_556 ?
C55 C51 H51A 107.1 2_556 . ?
C56 C51 H51A 57.2 2_556 . ?
C54 C51 H51A 162.5 2_556 . ?
C52 C51 H51A 109.2 . . ?
C57 C51 H51A 85.1 2_556 . ?
C55 C51 H51B 84.8 2_556 . ?
C56 C51 H51B 166.1 2_556 . ?
C54 C51 H51B 53.6 2_556 . ?
C52 C51 H51B 110.3 . . ?
C57 C51 H51B 135.1 2_556 . ?
H51A C51 H51B 109.5 . . ?
C55 C51 H51C 28.1 2_556 . ?
C56 C51 H51C 80.7 2_556 . ?
C54 C51 H51C 76.1 2_556 . ?
C52 C51 H51C 108.9 . . ?
C57 C51 H51C 104.4 2_556 . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C52 C57 101.1(13) 2_556 2_556 ?
C52 C52 C53 80.1(8) 2_556 . ?
C57 C52 C53 38.6(7) 2_556 . ?
C52 C52 C57 41.0(7) 2_556 . ?
C57 C52 C57 126.6(7) 2_556 . ?
C53 C52 C57 120.0 . . ?
C52 C52 C51 157.0(9) 2_556 . ?
C57 C52 C51 101.5(9) 2_556 . ?
C53 C52 C51 121.0(4) . . ?
C57 C52 C51 119.0(4) . . ?
C52 C52 C53 65.3(10) 2_556 2_556 ?
C57 C52 C53 161.6(10) 2_556 2_556 ?
C53 C52 C53 140.4(5) . 2_556 ?
C57 C52 C53 35.1(5) . 2_556 ?
C51 C52 C53 91.8(7) . 2_556 ?
C52 C52 C56 158.5(9) 2_556 2_556 ?
C57 C52 C56 61.1(7) 2_556 2_556 ?
C53 C52 C56 90.3(8) . 2_556 ?
C57 C52 C56 138.9(6) . 2_556 ?
C51 C52 C56 41.3(7) . 2_556 ?
C53 C52 C56 128.6(9) 2_556 2_556 ?
C52 C52 C54 109.4(13) 2_556 2_556 ?
C57 C52 C54 144.0(10) 2_556 2_556 ?
C53 C52 C54 164.0(4) . 2_556 ?
C57 C52 C54 72.3(7) . 2_556 ?
C51 C52 C54 47.9(7) . 2_556 ?
C53 C52 C54 44.6(4) 2_556 2_556 ?
C56 C52 C54 84.6(6) 2_556 2_556 ?
C52 C52 C55 148.5(14) 2_556 2_556 ?
C57 C52 C55 104.5(10) 2_556 2_556 ?
C53 C52 C55 131.3(8) . 2_556 ?
C57 C52 C55 107.8(7) . 2_556 ?
C51 C52 C55 14.3(4) . 2_556 ?
C53 C52 C55 85.5(6) 2_556 2_556 ?
C56 C52 C55 43.8(3) 2_556 2_556 ?
C54 C52 C55 40.9(3) 2_556 2_556 ?
C57 C53 C52 41.1(8) 2_556 . ?
C57 C53 C54 126.4(7) 2_556 . ?
C52 C53 C54 120.0 . . ?
C57 C53 C52 65.1(7) 2_556 2_556 ?
C52 C53 C52 34.7(5) . 2_556 ?
C54 C53 C52 85.8(5) . 2_556 ?
C57 C53 H53A 99.2 2_556 . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 153.7 2_556 . ?
C55 C54 C53 120.0 . . ?
C55 C54 C51 26.7(6) . 2_556 ?
C53 C54 C51 97.4(6) . 2_556 ?
C55 C54 C52 70.6(4) . 2_556 ?
C53 C54 C52 49.6(4) . 2_556 ?
C51 C54 C52 48.6(5) 2_556 2_556 ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C51 C54 H54A 139.9 2_556 . ?
C52 C54 H54A 168.7 2_556 . ?
C51 C55 C54 83.7(12) 2_556 . ?
C51 C55 C56 49.6(13) 2_556 . ?
C54 C55 C56 120.0 . . ?
C51 C55 C52 33.3(13) 2_556 2_556 ?
C54 C55 C52 68.5(3) . 2_556 ?
C56 C55 C52 51.7(3) . 2_556 ?
C51 C55 H55A 139.3 2_556 . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C52 C55 H55A 170.6 2_556 . ?
C51 C56 C57 100.0(8) 2_556 . ?
C51 C56 C55 28.0(9) 2_556 . ?
C57 C56 C55 120.0 . . ?
C51 C56 C52 65.0(7) 2_556 2_556 ?
C57 C56 C52 35.8(4) . 2_556 ?
C55 C56 C52 84.5(4) . 2_556 ?
C51 C56 H56A 135.2 2_556 . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C52 C56 H56A 154.9 2_556 . ?
C53 C57 C52 100.2(8) 2_556 2_556 ?
C53 C57 C56 135.0(10) 2_556 . ?
C52 C57 C56 83.1(8) 2_556 . ?
C53 C57 C52 79.7(10) 2_556 . ?
C52 C57 C52 37.9(8) 2_556 . ?
C56 C57 C52 120.0 . . ?
C53 C57 C51 123.8(7) 2_556 2_556 ?
C52 C57 C51 50.0(6) 2_556 2_556 ?
C56 C57 C51 34.1(5) . 2_556 ?
C52 C57 C51 87.8(4) . 2_556 ?
C53 C57 H57A 58.0 2_556 . ?
C52 C57 H57A 155.3 2_556 . ?
C56 C57 H57A 120.0 . . ?
C52 C57 H57A 120.0 . . ?
C51 C57 H57A 150.1 2_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.239(3) . ?
Sm1 N5 2.245(3) . ?
Sm1 N2 2.394(4) . ?
Sm1 O1 2.446(3) . ?
Sm1 N1 2.563(4) . ?
Sm1 C2 2.862(4) . ?
Sm1 Si2 3.2757(13) . ?
Sm1 Sm2 3.7270(4) . ?
Sm2 O1 2.244(3) . ?
Sm2 N6 2.259(4) . ?
Sm2 N4 2.390(4) . ?
Sm2 O2 2.427(3) . ?
Sm2 N3 2.524(4) . ?
Sm2 C21 2.890(4) . ?
Sm2 Si3 3.3199(17) . ?
Sm2 Si4 3.4663(17) . ?
Si1 N5 1.725(4) . ?
Si1 C40 1.864(6) . ?
Si1 C41 1.880(4) . ?
Si1 C39 1.899(4) . ?
Si2 N5 1.714(4) . ?
Si2 C43 1.882(6) . ?
Si2 C42 1.887(5) . ?
Si2 C44 1.891(5) . ?
Si3 N6 1.720(4) . ?
Si3 C45 1.878(5) . ?
Si3 C46 1.882(5) . ?
Si3 C47 1.883(5) . ?
Si4 N6 1.709(4) . ?
Si4 C49 1.862(6) . ?
Si4 C48 1.883(5) . ?
Si4 C50 1.890(5) . ?
O1 C2 1.381(5) . ?
N1 C15 1.301(6) . ?
N1 C9 1.428(5) . ?
O2 C21 1.380(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C6 C5 1.401(6) . ?
C6 C1 1.409(5) . ?
C6 C7 1.483(7) . ?
C34 N3 1.319(5) . ?
C34 C35 1.430(6) . ?
C34 H34 0.9500 . ?
C9 C10 1.382(6) . ?
C9 C8 1.429(6) . ?
N3 C28 1.444(6) . ?
N4 C38 1.356(5) . ?
N4 C35 1.374(6) . ?
C13 C12 1.382(6) . ?
C13 C8 1.391(5) . ?
C13 C14 1.518(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C20 C21 1.385(7) . ?
C20 C25 1.414(6) . ?
C20 C27 1.495(7) . ?
C1 C2 1.418(6) . ?
C1 C8 1.478(6) . ?
C15 C16 1.402(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.381(6) . ?
C17 C16 1.390(7) . ?
C17 H17 0.9500 . ?
C24 C23 1.367(7) . ?
C24 C25 1.387(8) . ?
C24 H24 0.9500 . ?
C4 C5 1.387(6) . ?
C4 C3 1.409(5) . ?
C4 H4 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C11 1.380(6) . ?
C12 H12 0.9500 . ?
C3 C2 1.388(6) . ?
C3 H3 0.9500 . ?
C36 C37 1.390(7) . ?
C36 C35 1.403(6) . ?
C36 H36 0.9500 . ?
C10 C11 1.401(6) . ?
C10 H10 0.9500 . ?
C38 C37 1.397(6) . ?
C38 H38 0.9500 . ?
N2 C19 1.370(5) . ?
N2 C16 1.385(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 C21 1.391(8) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C28 C29 1.383(7) . ?
C28 C27 1.404(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C5 H5 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11 0.9500 . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C32 C31 1.402(8) . ?
C32 C27 1.406(7) . ?
C32 C33 1.513(7) . ?
C37 H37 0.9500 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C26 C25 1.529(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C51 C55 0.667(15) 2_556 ?
C51 C56 1.084(19) 2_556 ?
C51 C54 1.47(2) 2_556 ?
C51 C52 1.489(8) . ?
C51 C57 1.906(17) 2_556 ?
C51 H51A 0.9600 . ?
C51 H51B 0.9599 . ?
C51 H51C 0.9599 . ?
C52 C52 0.870(13) 2_556 ?
C52 C57 0.929(14) 2_556 ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C52 C53 1.508(14) 2_556 ?
C52 C56 1.577(14) 2_556 ?
C52 C54 1.974(14) 2_556 ?
C52 C55 2.000(13) 2_556 ?
C53 C57 0.881(12) 2_556 ?
C53 C54 1.3900 . ?
C53 C52 1.508(12) 2_556 ?
C53 H53A 0.9601 . ?
C54 C55 1.3900 . ?
C54 C51 1.474(13) 2_556 ?
C54 C52 1.974(12) 2_556 ?
C54 H54A 0.9600 . ?
C55 C51 0.667(16) 2_556 ?
C55 C56 1.3900 . ?
C55 C52 2.000(13) 2_556 ?
C55 H55A 0.9599 . ?
C56 C51 1.084(14) 2_556 ?
C56 C57 1.3900 . ?
C56 C52 1.577(13) 2_556 ?
C56 H56A 0.9601 . ?
C57 C53 0.882(10) 2_556 ?
C57 C52 0.929(11) 2_556 ?
C57 C51 1.906(15) 2_556 ?
C57 H57A 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sm1 Sm2 O1 -145.34(17) . . . . ?
N5 Sm1 Sm2 O1 -84.01(17) . . . . ?
N2 Sm1 Sm2 O1 139.94(16) . . . . ?
N1 Sm1 Sm2 O1 82.42(14) . . . . ?
C2 Sm1 Sm2 O1 5.28(16) . . . . ?
Si2 Sm1 Sm2 O1 -47.13(13) . . . . ?
O2 Sm1 Sm2 N6 -80.29(18) . . . . ?
N5 Sm1 Sm2 N6 -18.96(17) . . . . ?
N2 Sm1 Sm2 N6 -155.02(16) . . . . ?
O1 Sm1 Sm2 N6 65.05(16) . . . . ?
N1 Sm1 Sm2 N6 147.47(14) . . . . ?
C2 Sm1 Sm2 N6 70.33(16) . . . . ?
Si2 Sm1 Sm2 N6 17.92(13) . . . . ?
O2 Sm1 Sm2 N4 135.90(18) . . . . ?
N5 Sm1 Sm2 N4 -162.77(17) . . . . ?
N2 Sm1 Sm2 N4 61.18(16) . . . . ?
O1 Sm1 Sm2 N4 -78.76(16) . . . . ?
N1 Sm1 Sm2 N4 3.66(14) . . . . ?
C2 Sm1 Sm2 N4 -73.47(16) . . . . ?
Si2 Sm1 Sm2 N4 -125.89(13) . . . . ?
N5 Sm1 Sm2 O2 61.33(18) . . . . ?
N2 Sm1 Sm2 O2 -74.72(18) . . . . ?
O1 Sm1 Sm2 O2 145.34(17) . . . . ?
N1 Sm1 Sm2 O2 -132.24(16) . . . . ?
C2 Sm1 Sm2 O2 150.63(17) . . . . ?
Si2 Sm1 Sm2 O2 98.21(15) . . . . ?
O2 Sm1 Sm2 N3 77.11(16) . . . . ?
N5 Sm1 Sm2 N3 138.44(14) . . . . ?
N2 Sm1 Sm2 N3 2.39(13) . . . . ?
O1 Sm1 Sm2 N3 -137.55(14) . . . . ?
N1 Sm1 Sm2 N3 -55.13(11) . . . . ?
C2 Sm1 Sm2 N3 -132.26(13) . . . . ?
Si2 Sm1 Sm2 N3 175.32(9) . . . . ?
O2 Sm1 Sm2 C21 3.05(19) . . . . ?
N5 Sm1 Sm2 C21 64.39(17) . . . . ?
N2 Sm1 Sm2 C21 -71.67(17) . . . . ?
O1 Sm1 Sm2 C21 148.40(17) . . . . ?
N1 Sm1 Sm2 C21 -129.18(15) . . . . ?
C2 Sm1 Sm2 C21 153.68(16) . . . . ?
Si2 Sm1 Sm2 C21 101.26(13) . . . . ?
O2 Sm1 Sm2 Si3 -42.69(15) . . . . ?
N5 Sm1 Sm2 Si3 18.64(13) . . . . ?
N2 Sm1 Sm2 Si3 -117.41(12) . . . . ?
O1 Sm1 Sm2 Si3 102.65(13) . . . . ?
N1 Sm1 Sm2 Si3 -174.93(10) . . . . ?
C2 Sm1 Sm2 Si3 107.94(12) . . . . ?
Si2 Sm1 Sm2 Si3 55.52(7) . . . . ?
O2 Sm1 Sm2 Si4 -98.97(14) . . . . ?
N5 Sm1 Sm2 Si4 -37.63(12) . . . . ?
N2 Sm1 Sm2 Si4 -173.69(11) . . . . ?
O1 Sm1 Sm2 Si4 46.38(12) . . . . ?
N1 Sm1 Sm2 Si4 128.79(9) . . . . ?
C2 Sm1 Sm2 Si4 51.66(11) . . . . ?
Si2 Sm1 Sm2 Si4 -0.76(6) . . . . ?
O2 Sm1 Si2 N5 -1.2(3) . . . . ?
N2 Sm1 Si2 N5 108.3(2) . . . . ?
O1 Sm1 Si2 N5 -95.8(2) . . . . ?
N1 Sm1 Si2 N5 171.5(2) . . . . ?
C2 Sm1 Si2 N5 -111.7(2) . . . . ?
Sm2 Sm1 Si2 N5 -65.8(2) . . . . ?
O2 Sm1 Si2 C43 -91.2(3) . . . . ?
N5 Sm1 Si2 C43 -89.9(3) . . . . ?
N2 Sm1 Si2 C43 18.4(2) . . . . ?
O1 Sm1 Si2 C43 174.3(2) . . . . ?
N1 Sm1 Si2 C43 81.6(2) . . . . ?
C2 Sm1 Si2 C43 158.4(2) . . . . ?
Sm2 Sm1 Si2 C43 -155.7(2) . . . . ?
O2 Sm1 Si2 C42 173.4(2) . . . . ?
N5 Sm1 Si2 C42 174.6(3) . . . . ?
N2 Sm1 Si2 C42 -77.0(2) . . . . ?
O1 Sm1 Si2 C42 78.81(19) . . . . ?
N1 Sm1 Si2 C42 -13.9(2) . . . . ?
C2 Sm1 Si2 C42 63.0(2) . . . . ?
Sm2 Sm1 Si2 C42 108.83(18) . . . . ?
O2 Sm1 Si2 C44 78.4(2) . . . . ?
N5 Sm1 Si2 C44 79.6(3) . . . . ?
N2 Sm1 Si2 C44 -172.0(2) . . . . ?
O1 Sm1 Si2 C44 -16.2(2) . . . . ?
N1 Sm1 Si2 C44 -108.9(2) . . . . ?
C2 Sm1 Si2 C44 -32.0(2) . . . . ?
Sm2 Sm1 Si2 C44 13.8(2) . . . . ?
O1 Sm2 Si3 N6 -1.2(2) . . . . ?
N4 Sm2 Si3 N6 112.4(2) . . . . ?
O2 Sm2 Si3 N6 -95.7(2) . . . . ?
N3 Sm2 Si3 N6 177.78(19) . . . . ?
C21 Sm2 Si3 N6 -108.8(2) . . . . ?
Si4 Sm2 Si3 N6 3.03(18) . . . . ?
Sm1 Sm2 Si3 N6 -68.71(19) . . . . ?
O1 Sm2 Si3 C45 171.72(19) . . . . ?
N6 Sm2 Si3 C45 172.9(2) . . . . ?
N4 Sm2 Si3 C45 -74.66(19) . . . . ?
O2 Sm2 Si3 C45 77.19(19) . . . . ?
N3 Sm2 Si3 C45 -9.31(18) . . . . ?
C21 Sm2 Si3 C45 64.12(19) . . . . ?
Si4 Sm2 Si3 C45 175.94(17) . . . . ?
Sm1 Sm2 Si3 C45 104.20(17) . . . . ?
O1 Sm2 Si3 C46 76.5(3) . . . . ?
N6 Sm2 Si3 C46 77.7(3) . . . . ?
N4 Sm2 Si3 C46 -169.8(2) . . . . ?
O2 Sm2 Si3 C46 -18.0(2) . . . . ?
N3 Sm2 Si3 C46 -104.5(2) . . . . ?
C21 Sm2 Si3 C46 -31.1(3) . . . . ?
Si4 Sm2 Si3 C46 80.7(2) . . . . ?
Sm1 Sm2 Si3 C46 9.0(3) . . . . ?
O1 Sm2 Si3 C47 -90.1(2) . . . . ?
N6 Sm2 Si3 C47 -88.9(3) . . . . ?
N4 Sm2 Si3 C47 23.6(2) . . . . ?
O2 Sm2 Si3 C47 175.4(2) . . . . ?
N3 Sm2 Si3 C47 88.9(2) . . . . ?
C21 Sm2 Si3 C47 162.3(2) . . . . ?
Si4 Sm2 Si3 C47 -85.85(19) . . . . ?
Sm1 Sm2 Si3 C47 -157.59(18) . . . . ?
O1 Sm2 Si4 N6 173.7(2) . . . . ?
N4 Sm2 Si4 N6 -75.7(2) . . . . ?
O2 Sm2 Si4 N6 107.7(2) . . . . ?
N3 Sm2 Si4 N6 -20.4(3) . . . . ?
C21 Sm2 Si4 N6 77.2(2) . . . . ?
Si3 Sm2 Si4 N6 -3.4(2) . . . . ?
Sm1 Sm2 Si4 N6 146.3(2) . . . . ?
O1 Sm2 Si4 C49 178.8(3) . . . . ?
N6 Sm2 Si4 C49 5.1(4) . . . . ?
N4 Sm2 Si4 C49 -70.6(3) . . . . ?
O2 Sm2 Si4 C49 112.7(3) . . . . ?
N3 Sm2 Si4 C49 -15.3(5) . . . . ?
C21 Sm2 Si4 C49 82.3(3) . . . . ?
Si3 Sm2 Si4 C49 1.7(3) . . . . ?
Sm1 Sm2 Si4 C49 151.4(3) . . . . ?
O1 Sm2 Si4 C48 50.46(18) . . . . ?
N6 Sm2 Si4 C48 -123.3(3) . . . . ?
N4 Sm2 Si4 C48 161.03(19) . . . . ?
O2 Sm2 Si4 C48 -15.62(18) . . . . ?
N3 Sm2 Si4 C48 -143.6(3) . . . . ?
C21 Sm2 Si4 C48 -46.11(19) . . . . ?
Si3 Sm2 Si4 C48 -126.71(17) . . . . ?
Sm1 Sm2 Si4 C48 23.03(17) . . . . ?
O1 Sm2 Si4 C50 -56.85(19) . . . . ?
N6 Sm2 Si4 C50 129.4(3) . . . . ?
N4 Sm2 Si4 C50 53.72(19) . . . . ?
O2 Sm2 Si4 C50 -122.93(19) . . . . ?
N3 Sm2 Si4 C50 109.0(3) . . . . ?
C21 Sm2 Si4 C50 -153.4(2) . . . . ?
Si3 Sm2 Si4 C50 125.98(18) . . . . ?
Sm1 Sm2 Si4 C50 -84.28(18) . . . . ?
N6 Sm2 O1 C2 74.4(8) . . . . ?
N4 Sm2 O1 C2 -28.0(9) . . . . ?
O2 Sm2 O1 C2 -170.6(9) . . . . ?
N3 Sm2 O1 C2 -103.9(8) . . . . ?
C21 Sm2 O1 C2 -178.6(8) . . . . ?
Si3 Sm2 O1 C2 75.0(8) . . . . ?
Si4 Sm2 O1 C2 71.6(8) . . . . ?
Sm1 Sm2 O1 C2 -150.3(9) . . . . ?
N6 Sm2 O1 Sm1 -135.32(12) . . . . ?
N4 Sm2 O1 Sm1 122.30(14) . . . . ?
O2 Sm2 O1 Sm1 -20.37(10) . . . . ?
N3 Sm2 O1 Sm1 46.33(14) . . . . ?
C21 Sm2 O1 Sm1 -28.30(16) . . . . ?
Si3 Sm2 O1 Sm1 -134.72(8) . . . . ?
Si4 Sm2 O1 Sm1 -138.12(10) . . . . ?
O2 Sm1 O1 C2 -167.7(3) . . . . ?
N5 Sm1 O1 C2 -68.4(3) . . . . ?
N2 Sm1 O1 C2 99.6(3) . . . . ?
N1 Sm1 O1 C2 78.3(2) . . . . ?
Si2 Sm1 O1 C2 -34.3(3) . . . . ?
Sm2 Sm1 O1 C2 170.1(3) . . . . ?
O2 Sm1 O1 Sm2 22.21(11) . . . . ?
N5 Sm1 O1 Sm2 121.48(13) . . . . ?
N2 Sm1 O1 Sm2 -70.5(2) . . . . ?
N1 Sm1 O1 Sm2 -91.78(13) . . . . ?
C2 Sm1 O1 Sm2 -170.1(3) . . . . ?
Si2 Sm1 O1 Sm2 155.63(7) . . . . ?
O2 Sm1 N1 C15 109.2(3) . . . . ?
N5 Sm1 N1 C15 -58.6(4) . . . . ?
N2 Sm1 N1 C15 7.0(3) . . . . ?
O1 Sm1 N1 C15 174.3(3) . . . . ?
C2 Sm1 N1 C15 -156.5(3) . . . . ?
Si2 Sm1 N1 C15 -65.6(3) . . . . ?
Sm2 Sm1 N1 C15 138.4(3) . . . . ?
O2 Sm1 N1 C9 -62.6(3) . . . . ?
N5 Sm1 N1 C9 129.6(3) . . . . ?
N2 Sm1 N1 C9 -164.8(4) . . . . ?
O1 Sm1 N1 C9 2.5(3) . . . . ?
C2 Sm1 N1 C9 31.7(3) . . . . ?
Si2 Sm1 N1 C9 122.6(3) . . . . ?
Sm2 Sm1 N1 C9 -33.4(3) . . . . ?
N5 Sm1 O2 C21 58.9(9) . . . . ?
N2 Sm1 O2 C21 -40.9(9) . . . . ?
O1 Sm1 O2 C21 175.3(9) . . . . ?
N1 Sm1 O2 C21 -113.5(9) . . . . ?
C2 Sm1 O2 C21 169.4(9) . . . . ?
Si2 Sm1 O2 C21 59.6(9) . . . . ?
Sm2 Sm1 O2 C21 -164.1(10) . . . . ?
N5 Sm1 O2 Sm2 -136.94(14) . . . . ?
N2 Sm1 O2 Sm2 123.18(13) . . . . ?
O1 Sm1 O2 Sm2 -20.53(10) . . . . ?
N1 Sm1 O2 Sm2 50.67(15) . . . . ?
C2 Sm1 O2 Sm2 -26.50(15) . . . . ?
Si2 Sm1 O2 Sm2 -136.30(8) . . . . ?
O1 Sm2 O2 C21 -163.3(3) . . . . ?
N6 Sm2 O2 C21 -61.3(3) . . . . ?
N4 Sm2 O2 C21 97.0(3) . . . . ?
N3 Sm2 O2 C21 77.5(3) . . . . ?
Si3 Sm2 O2 C21 -28.3(3) . . . . ?
Si4 Sm2 O2 C21 -88.7(3) . . . . ?
Sm1 Sm2 O2 C21 174.2(4) . . . . ?
O1 Sm2 O2 Sm1 22.44(11) . . . . ?
N6 Sm2 O2 Sm1 124.45(14) . . . . ?
N4 Sm2 O2 Sm1 -77.2(2) . . . . ?
N3 Sm2 O2 Sm1 -96.73(15) . . . . ?
C21 Sm2 O2 Sm1 -174.2(4) . . . . ?
Si3 Sm2 O2 Sm1 157.48(8) . . . . ?
Si4 Sm2 O2 Sm1 97.05(12) . . . . ?
C15 N1 C9 C10 -38.9(6) . . . . ?
Sm1 N1 C9 C10 132.4(4) . . . . ?
C15 N1 C9 C8 146.2(4) . . . . ?
Sm1 N1 C9 C8 -42.5(5) . . . . ?
C35 C34 N3 C28 167.8(4) . . . . ?
C35 C34 N3 Sm2 -3.6(6) . . . . ?
O1 Sm2 N3 C34 111.4(3) . . . . ?
N6 Sm2 N3 C34 -66.2(4) . . . . ?
N4 Sm2 N3 C34 6.0(3) . . . . ?
O2 Sm2 N3 C34 174.2(3) . . . . ?
C21 Sm2 N3 C34 -156.7(3) . . . . ?
Si3 Sm2 N3 C34 -67.8(3) . . . . ?
Si4 Sm2 N3 C34 -53.4(5) . . . . ?
Sm1 Sm2 N3 C34 138.9(3) . . . . ?
O1 Sm2 N3 C28 -58.5(4) . . . . ?
N6 Sm2 N3 C28 123.9(4) . . . . ?
N4 Sm2 N3 C28 -163.9(4) . . . . ?
O2 Sm2 N3 C28 4.3(4) . . . . ?
C21 Sm2 N3 C28 33.4(4) . . . . ?
Si3 Sm2 N3 C28 122.3(4) . . . . ?
Si4 Sm2 N3 C28 136.7(3) . . . . ?
Sm1 Sm2 N3 C28 -31.0(4) . . . . ?
O1 Sm2 N4 C38 78.4(4) . . . . ?
N6 Sm2 N4 C38 -34.2(4) . . . . ?
O2 Sm2 N4 C38 164.7(4) . . . . ?
N3 Sm2 N4 C38 -175.0(5) . . . . ?
C21 Sm2 N4 C38 -149.4(4) . . . . ?
Si3 Sm2 N4 C38 -60.5(4) . . . . ?
Si4 Sm2 N4 C38 -10.0(4) . . . . ?
Sm1 Sm2 N4 C38 120.1(4) . . . . ?
O1 Sm2 N4 C35 -114.6(3) . . . . ?
N6 Sm2 N4 C35 132.9(3) . . . . ?
O2 Sm2 N4 C35 -28.3(4) . . . . ?
N3 Sm2 N4 C35 -7.9(3) . . . . ?
C21 Sm2 N4 C35 17.7(4) . . . . ?
Si3 Sm2 N4 C35 106.5(3) . . . . ?
Si4 Sm2 N4 C35 157.1(3) . . . . ?
Sm1 Sm2 N4 C35 -72.8(3) . . . . ?
C5 C6 C1 C2 3.7(7) . . . . ?
C7 C6 C1 C2 -174.0(4) . . . . ?
C5 C6 C1 C8 -172.5(4) . . . . ?
C7 C6 C1 C8 9.8(7) . . . . ?
C9 N1 C15 C16 168.7(4) . . . . ?
Sm1 N1 C15 C16 -4.0(5) . . . . ?
C12 C13 C8 C9 0.4(7) . . . . ?
C14 C13 C8 C9 -177.6(4) . . . . ?
C12 C13 C8 C1 -176.4(4) . . . . ?
C14 C13 C8 C1 5.6(6) . . . . ?
C10 C9 C8 C13 -1.5(6) . . . . ?
N1 C9 C8 C13 173.5(4) . . . . ?
C10 C9 C8 C1 175.3(4) . . . . ?
N1 C9 C8 C1 -9.7(6) . . . . ?
C6 C1 C8 C13 76.3(6) . . . . ?
C2 C1 C8 C13 -99.9(5) . . . . ?
C6 C1 C8 C9 -100.5(5) . . . . ?
C2 C1 C8 C9 83.4(5) . . . . ?
C49 Si4 N6 Si3 -3.8(3) . . . . ?
C48 Si4 N6 Si3 -124.7(3) . . . . ?
C50 Si4 N6 Si3 117.9(3) . . . . ?
Sm2 Si4 N6 Si3 173.4(4) . . . . ?
C49 Si4 N6 Sm2 -177.2(2) . . . . ?
C48 Si4 N6 Sm2 61.9(3) . . . . ?
C50 Si4 N6 Sm2 -55.5(3) . . . . ?
C45 Si3 N6 Si4 179.1(3) . . . . ?
C46 Si3 N6 Si4 61.5(3) . . . . ?
C47 Si3 N6 Si4 -62.6(3) . . . . ?
Sm2 Si3 N6 Si4 -173.9(4) . . . . ?
C45 Si3 N6 Sm2 -7.0(2) . . . . ?
C46 Si3 N6 Sm2 -124.7(2) . . . . ?
C47 Si3 N6 Sm2 111.3(2) . . . . ?
O1 Sm2 N6 Si4 -6.6(2) . . . . ?
N4 Sm2 N6 Si4 107.5(2) . . . . ?
O2 Sm2 N6 Si4 -84.8(2) . . . . ?
N3 Sm2 N6 Si4 171.08(15) . . . . ?
C21 Sm2 N6 Si4 -110.1(2) . . . . ?
Si3 Sm2 N6 Si4 174.2(3) . . . . ?
Sm1 Sm2 N6 Si4 -44.1(2) . . . . ?
O1 Sm2 N6 Si3 179.16(15) . . . . ?
N4 Sm2 N6 Si3 -66.76(18) . . . . ?
O2 Sm2 N6 Si3 101.00(17) . . . . ?
N3 Sm2 N6 Si3 -3.2(3) . . . . ?
C21 Sm2 N6 Si3 75.62(19) . . . . ?
Si4 Sm2 N6 Si3 -174.2(3) . . . . ?
Sm1 Sm2 N6 Si3 141.64(11) . . . . ?
C43 Si2 N5 Si1 -68.3(4) . . . . ?
C42 Si2 N5 Si1 175.7(3) . . . . ?
C44 Si2 N5 Si1 57.6(4) . . . . ?
Sm1 Si2 N5 Si1 -179.2(4) . . . . ?
C43 Si2 N5 Sm1 110.9(3) . . . . ?
C42 Si2 N5 Sm1 -5.2(3) . . . . ?
C44 Si2 N5 Sm1 -123.3(2) . . . . ?
C40 Si1 N5 Si2 -118.5(3) . . . . ?
C41 Si1 N5 Si2 3.5(4) . . . . ?
C39 Si1 N5 Si2 123.6(3) . . . . ?
C40 Si1 N5 Sm1 62.4(3) . . . . ?
C41 Si1 N5 Sm1 -175.6(3) . . . . ?
C39 Si1 N5 Sm1 -55.5(3) . . . . ?
O2 Sm1 N5 Si2 179.10(18) . . . . ?
N2 Sm1 N5 Si2 -71.2(2) . . . . ?
O1 Sm1 N5 Si2 102.1(2) . . . . ?
N1 Sm1 N5 Si2 -13.1(3) . . . . ?
C2 Sm1 N5 Si2 74.2(2) . . . . ?
Sm2 Sm1 N5 Si2 143.94(14) . . . . ?
O2 Sm1 N5 Si1 -1.7(3) . . . . ?
N2 Sm1 N5 Si1 108.0(2) . . . . ?
O1 Sm1 N5 Si1 -78.7(2) . . . . ?
N1 Sm1 N5 Si1 166.14(19) . . . . ?
C2 Sm1 N5 Si1 -106.6(2) . . . . ?
Si2 Sm1 N5 Si1 179.2(4) . . . . ?
Sm2 Sm1 N5 Si1 -36.9(3) . . . . ?
C8 C13 C12 C11 1.6(7) . . . . ?
C14 C13 C12 C11 179.6(4) . . . . ?
C5 C4 C3 C2 3.8(7) . . . . ?
N1 C9 C10 C11 -174.3(4) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C35 N4 C38 C37 -1.5(5) . . . . ?
Sm2 N4 C38 C37 166.4(3) . . . . ?
O2 Sm1 N2 C19 80.5(4) . . . . ?
N5 Sm1 N2 C19 -29.1(4) . . . . ?
O1 Sm1 N2 C19 161.3(4) . . . . ?
N1 Sm1 N2 C19 -176.1(5) . . . . ?
C2 Sm1 N2 C19 -150.8(4) . . . . ?
Si2 Sm1 N2 C19 -56.8(4) . . . . ?
Sm2 Sm1 N2 C19 119.8(4) . . . . ?
O2 Sm1 N2 C16 -112.8(3) . . . . ?
N5 Sm1 N2 C16 137.6(3) . . . . ?
O1 Sm1 N2 C16 -32.1(4) . . . . ?
N1 Sm1 N2 C16 -9.5(3) . . . . ?
C2 Sm1 N2 C16 15.9(4) . . . . ?
Si2 Sm1 N2 C16 109.9(3) . . . . ?
Sm2 Sm1 N2 C16 -73.5(3) . . . . ?
C34 N3 C28 C29 -41.5(6) . . . . ?
Sm2 N3 C28 C29 128.0(4) . . . . ?
C34 N3 C28 C27 142.9(4) . . . . ?
Sm2 N3 C28 C27 -47.6(5) . . . . ?
Sm1 O2 C21 C20 70.8(10) . . . . ?
Sm2 O2 C21 C20 -93.9(4) . . . . ?
Sm1 O2 C21 C22 -112.9(9) . . . . ?
Sm2 O2 C21 C22 82.4(4) . . . . ?
Sm1 O2 C21 Sm2 164.7(9) . . . . ?
C25 C20 C21 O2 174.3(4) . . . . ?
C27 C20 C21 O2 -8.0(7) . . . . ?
C25 C20 C21 C22 -2.0(7) . . . . ?
C27 C20 C21 C22 175.8(5) . . . . ?
C25 C20 C21 Sm2 112.1(4) . . . . ?
C27 C20 C21 Sm2 -70.1(5) . . . . ?
C23 C22 C21 O2 -176.3(4) . . . . ?
C23 C22 C21 C20 0.1(7) . . . . ?
C23 C22 C21 Sm2 -118.9(4) . . . . ?
O1 Sm2 C21 O2 15.9(3) . . . . ?
N6 Sm2 C21 O2 128.0(3) . . . . ?
N4 Sm2 C21 O2 -120.0(3) . . . . ?
N3 Sm2 C21 O2 -94.8(3) . . . . ?
Si3 Sm2 C21 O2 155.8(3) . . . . ?
Si4 Sm2 C21 O2 103.0(3) . . . . ?
Sm1 Sm2 C21 O2 -3.7(2) . . . . ?
O1 Sm2 C21 C20 130.7(4) . . . . ?
N6 Sm2 C21 C20 -117.2(4) . . . . ?
N4 Sm2 C21 C20 -5.1(5) . . . . ?
O2 Sm2 C21 C20 114.8(5) . . . . ?
N3 Sm2 C21 C20 20.0(4) . . . . ?
Si3 Sm2 C21 C20 -89.4(4) . . . . ?
Si4 Sm2 C21 C20 -142.2(4) . . . . ?
Sm1 Sm2 C21 C20 111.1(4) . . . . ?
O1 Sm2 C21 C22 -102.6(3) . . . . ?
N6 Sm2 C21 C22 9.5(3) . . . . ?
N4 Sm2 C21 C22 121.5(3) . . . . ?
O2 Sm2 C21 C22 -118.5(5) . . . . ?
N3 Sm2 C21 C22 146.7(3) . . . . ?
Si3 Sm2 C21 C22 37.3(3) . . . . ?
Si4 Sm2 C21 C22 -15.5(3) . . . . ?
Sm1 Sm2 C21 C22 -122.2(3) . . . . ?
Sm2 O1 C2 C3 -125.7(7) . . . . ?
Sm1 O1 C2 C3 82.9(4) . . . . ?
Sm2 O1 C2 C1 61.0(10) . . . . ?
Sm1 O1 C2 C1 -90.4(4) . . . . ?
Sm2 O1 C2 Sm1 151.4(8) . . . . ?
C4 C3 C2 O1 -174.8(4) . . . . ?
C4 C3 C2 C1 -1.6(7) . . . . ?
C4 C3 C2 Sm1 -115.4(4) . . . . ?
C6 C1 C2 O1 171.1(4) . . . . ?
C8 C1 C2 O1 -12.6(6) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
C8 C1 C2 C3 174.1(4) . . . . ?
C6 C1 C2 Sm1 109.2(4) . . . . ?
C8 C1 C2 Sm1 -74.6(4) . . . . ?
O2 Sm1 C2 O1 11.7(3) . . . . ?
N5 Sm1 C2 O1 122.9(2) . . . . ?
N2 Sm1 C2 O1 -119.5(2) . . . . ?
N1 Sm1 C2 O1 -95.1(2) . . . . ?
Si2 Sm1 C2 O1 151.1(2) . . . . ?
Sm2 Sm1 C2 O1 -6.37(19) . . . . ?
O2 Sm1 C2 C3 -107.9(3) . . . . ?
N5 Sm1 C2 C3 3.2(3) . . . . ?
N2 Sm1 C2 C3 120.9(3) . . . . ?
O1 Sm1 C2 C3 -119.7(4) . . . . ?
N1 Sm1 C2 C3 145.2(3) . . . . ?
Si2 Sm1 C2 C3 31.5(3) . . . . ?
Sm2 Sm1 C2 C3 -126.0(3) . . . . ?
O2 Sm1 C2 C1 126.5(3) . . . . ?
N5 Sm1 C2 C1 -122.4(3) . . . . ?
N2 Sm1 C2 C1 -4.8(4) . . . . ?
O1 Sm1 C2 C1 114.7(4) . . . . ?
N1 Sm1 C2 C1 19.6(3) . . . . ?
Si2 Sm1 C2 C1 -94.1(3) . . . . ?
Sm2 Sm1 C2 C1 108.3(3) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
N3 C28 C29 C30 -175.9(4) . . . . ?
C3 C4 C5 C6 -2.2(8) . . . . ?
C1 C6 C5 C4 -1.5(7) . . . . ?
C7 C6 C5 C4 176.2(4) . . . . ?
C38 N4 C35 C36 1.5(5) . . . . ?
Sm2 N4 C35 C36 -169.7(3) . . . . ?
C38 N4 C35 C34 -179.1(4) . . . . ?
Sm2 N4 C35 C34 9.7(6) . . . . ?
C37 C36 C35 N4 -0.9(6) . . . . ?
C37 C36 C35 C34 179.7(5) . . . . ?
N3 C34 C35 N4 -4.0(7) . . . . ?
N3 C34 C35 C36 175.3(5) . . . . ?
C13 C12 C11 C10 -2.6(7) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C28 C29 C30 C31 1.6(7) . . . . ?
C19 N2 C16 C17 -0.1(5) . . . . ?
Sm1 N2 C16 C17 -170.9(3) . . . . ?
C19 N2 C16 C15 -177.4(4) . . . . ?
Sm1 N2 C16 C15 11.9(5) . . . . ?
C18 C17 C16 N2 0.2(5) . . . . ?
C18 C17 C16 C15 177.1(4) . . . . ?
N1 C15 C16 N2 -5.0(6) . . . . ?
N1 C15 C16 C17 178.4(4) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
N4 C38 C37 C36 0.9(6) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C29 C30 C31 C32 -1.4(7) . . . . ?
C27 C32 C31 C30 -0.1(7) . . . . ?
C33 C32 C31 C30 178.3(4) . . . . ?
C25 C24 C23 C22 -1.7(8) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C23 C24 C25 C26 176.3(4) . . . . ?
C21 C20 C25 C24 2.2(7) . . . . ?
C27 C20 C25 C24 -175.5(5) . . . . ?
C21 C20 C25 C26 -174.4(4) . . . . ?
C27 C20 C25 C26 7.9(7) . . . . ?
C16 N2 C19 C18 -0.1(5) . . . . ?
Sm1 N2 C19 C18 167.5(3) . . . . ?
C17 C18 C19 N2 0.2(6) . . . . ?
C29 C28 C27 C32 -1.2(7) . . . . ?
N3 C28 C27 C32 174.4(4) . . . . ?
C29 C28 C27 C20 -179.8(5) . . . . ?
N3 C28 C27 C20 -4.3(7) . . . . ?
C31 C32 C27 C28 1.4(7) . . . . ?
C33 C32 C27 C28 -176.9(4) . . . . ?
C31 C32 C27 C20 -179.9(5) . . . . ?
C33 C32 C27 C20 1.7(7) . . . . ?
C21 C20 C27 C28 73.7(7) . . . . ?
C25 C20 C27 C28 -108.6(5) . . . . ?
C21 C20 C27 C32 -105.0(5) . . . . ?
C25 C20 C27 C32 72.7(7) . . . . ?
C55 C51 C52 C52 66(3) 2_556 . . 2_556 ?
C56 C51 C52 C52 157.8(12) 2_556 . . 2_556 ?
C54 C51 C52 C52 11.1(11) 2_556 . . 2_556 ?
C57 C51 C52 C52 169.4(12) 2_556 . . 2_556 ?
C55 C51 C52 C57 -104(2) 2_556 . . 2_556 ?
C56 C51 C52 C57 -11.5(4) 2_556 . . 2_556 ?
C54 C51 C52 C57 -158.3(3) 2_556 . . 2_556 ?
C55 C51 C52 C53 -140(2) 2_556 . . . ?
C56 C51 C52 C53 -47.6(7) 2_556 . . . ?
C54 C51 C52 C53 165.58(11) 2_556 . . . ?
C57 C51 C52 C53 -36.1(4) 2_556 . . . ?
C55 C51 C52 C57 40(2) 2_556 . . . ?
C56 C51 C52 C57 132.4(7) 2_556 . . . ?
C54 C51 C52 C57 -14.41(15) 2_556 . . . ?
C57 C51 C52 C57 143.9(4) 2_556 . . . ?
C55 C51 C52 C53 64(2) 2_556 . . 2_556 ?
C56 C51 C52 C53 155.7(7) 2_556 . . 2_556 ?
C54 C51 C52 C53 8.91(16) 2_556 . . 2_556 ?
C57 C51 C52 C53 167.2(4) 2_556 . . 2_556 ?
C55 C51 C52 C56 -92.2(17) 2_556 . . 2_556 ?
C54 C51 C52 C56 -146.8(7) 2_556 . . 2_556 ?
C57 C51 C52 C56 11.5(4) 2_556 . . 2_556 ?
C55 C51 C52 C54 55(2) 2_556 . . 2_556 ?
C56 C51 C52 C54 146.8(7) 2_556 . . 2_556 ?
C57 C51 C52 C54 158.3(3) 2_556 . . 2_556 ?
C56 C51 C52 C55 92.2(17) 2_556 . . 2_556 ?
C54 C51 C52 C55 -55(2) 2_556 . . 2_556 ?
C57 C51 C52 C55 104(2) 2_556 . . 2_556 ?
C52 C52 C53 C57 -122.1(11) 2_556 . . 2_556 ?
C57 C52 C53 C57 -112.3(11) . . . 2_556 ?
C51 C52 C53 C57 67.7(11) . . . 2_556 ?
C53 C52 C53 C57 -150.7(15) 2_556 . . 2_556 ?
C56 C52 C53 C57 38.5(10) 2_556 . . 2_556 ?
C54 C52 C53 C57 110(3) 2_556 . . 2_556 ?
C55 C52 C53 C57 55.5(11) 2_556 . . 2_556 ?
C52 C52 C53 C54 -9.8(3) 2_556 . . . ?
C57 C52 C53 C54 112.3(11) 2_556 . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C54 -179.99(9) . . . . ?
C53 C52 C53 C54 -38.4(5) 2_556 . . . ?
C56 C52 C53 C54 150.83(19) 2_556 . . . ?
C54 C52 C53 C54 -138(2) 2_556 . . . ?
C55 C52 C53 C54 167.79(14) 2_556 . . . ?
C57 C52 C53 C52 122.1(11) 2_556 . . 2_556 ?
C57 C52 C53 C52 9.8(3) . . . 2_556 ?
C51 C52 C53 C52 -170.2(3) . . . 2_556 ?
C53 C52 C53 C52 -28.6(6) 2_556 . . 2_556 ?
C56 C52 C53 C52 160.6(4) 2_556 . . 2_556 ?
C54 C52 C53 C52 -128(2) 2_556 . . 2_556 ?
C55 C52 C53 C52 177.6(4) 2_556 . . 2_556 ?
C57 C53 C54 C55 49.1(10) 2_556 . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C55 -5.57(19) 2_556 . . . ?
C57 C53 C54 C51 64.3(12) 2_556 . . 2_556 ?
C52 C53 C54 C51 15.2(7) . . . 2_556 ?
C52 C53 C54 C51 9.6(6) 2_556 . . 2_556 ?
C57 C53 C54 C52 54.7(9) 2_556 . . 2_556 ?
C52 C53 C54 C52 5.57(19) . . . 2_556 ?
C53 C54 C55 C51 35.2(15) . . . 2_556 ?
C52 C54 C55 C51 30.7(14) 2_556 . . 2_556 ?
C53 C54 C55 C56 0.0 . . . . ?
C51 C54 C55 C56 -35.2(15) 2_556 . . . ?
C52 C54 C55 C56 -4.50(17) 2_556 . . . ?
C53 C54 C55 C52 4.50(17) . . . 2_556 ?
C51 C54 C55 C52 -30.7(14) 2_556 . . 2_556 ?
C54 C55 C56 C51 48.8(19) . . . 2_556 ?
C52 C55 C56 C51 43.5(17) 2_556 . . 2_556 ?
C51 C55 C56 C57 -48.8(19) 2_556 . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C52 C55 C56 C57 -5.3(2) 2_556 . . . ?
C51 C55 C56 C52 -43.5(17) 2_556 . . 2_556 ?
C54 C55 C56 C52 5.3(2) . . . 2_556 ?
C51 C56 C57 C53 85.7(12) 2_556 . . 2_556 ?
C55 C56 C57 C53 106.7(11) . . . 2_556 ?
C52 C56 C57 C53 97.6(8) 2_556 . . 2_556 ?
C51 C56 C57 C52 -11.9(7) 2_556 . . 2_556 ?
C55 C56 C57 C52 9.1(4) . . . 2_556 ?
C51 C56 C57 C52 -21.0(9) 2_556 . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C52 C56 C57 C52 -9.1(4) 2_556 . . . ?
C55 C56 C57 C51 21.0(9) . . . 2_556 ?
C52 C56 C57 C51 11.9(7) 2_556 . . 2_556 ?
C52 C52 C57 C53 -121.7(9) 2_556 . . 2_556 ?
C57 C52 C57 C53 177.5(13) 2_556 . . 2_556 ?
C53 C52 C57 C53 -136.5(7) . . . 2_556 ?
C51 C52 C57 C53 43.4(7) . . . 2_556 ?
C56 C52 C57 C53 91.3(11) 2_556 . . 2_556 ?
C54 C52 C57 C53 32.3(5) 2_556 . . 2_556 ?
C55 C52 C57 C53 53.1(6) 2_556 . . 2_556 ?
C57 C52 C57 C52 -60.8(13) 2_556 . . 2_556 ?
C53 C52 C57 C52 -14.8(6) . . . 2_556 ?
C51 C52 C57 C52 165.2(6) . . . 2_556 ?
C53 C52 C57 C52 121.7(9) 2_556 . . 2_556 ?
C56 C52 C57 C52 -147.0(14) 2_556 . . 2_556 ?
C54 C52 C57 C52 154.0(7) 2_556 . . 2_556 ?
C55 C52 C57 C52 174.8(8) 2_556 . . 2_556 ?
C52 C52 C57 C56 14.8(6) 2_556 . . . ?
C57 C52 C57 C56 -46.0(9) 2_556 . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C51 C52 C57 C56 179.99(9) . . . . ?
C53 C52 C57 C56 136.5(7) 2_556 . . . ?
C56 C52 C57 C56 -132.2(10) 2_556 . . . ?
C54 C52 C57 C56 168.8(2) 2_556 . . . ?
C55 C52 C57 C56 -170.4(3) 2_556 . . . ?
C52 C52 C57 C51 3.2(5) 2_556 . . 2_556 ?
C57 C52 C57 C51 -57.5(10) 2_556 . . 2_556 ?
C53 C52 C57 C51 -11.6(5) . . . 2_556 ?
C51 C52 C57 C51 168.4(6) . . . 2_556 ?
C53 C52 C57 C51 125.0(8) 2_556 . . 2_556 ?
C56 C52 C57 C51 -143.8(11) 2_556 . . 2_556 ?
C54 C52 C57 C51 157.2(6) 2_556 . . 2_556 ?
C55 C52 C57 C51 178.0(6) 2_556 . . 2_556 ?
