#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:03:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178632 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/43/4074394.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_4074394
loop_
_publ_author_name
'Pi, Chengfu'
'Zhang, Zhengxing'
'Liu, Ruiting'
'Weng, Linhong'
'Chen, Zhenxia'
'Zhou, Xigeng'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of Lanthanide
 Complexes Containing a New Methylene-Bridged Indenyl−Pyrrolyl
 Dianionic Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5165
_journal_paper_doi               10.1021/om060610t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C88 H140 N8 O4 Si4 Sm2'
_chemical_formula_weight         1787.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.330(4)
_cell_angle_beta                 105.602(4)
_cell_angle_gamma                106.489(4)
_cell_formula_units_Z            1
_cell_length_a                   11.566(4)
_cell_length_b                   13.722(5)
_cell_length_c                   15.778(5)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.406
_cell_measurement_theta_min      2.717
_cell_volume                     2281.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9566
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        3.11
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7893
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+1.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6423
_reflns_number_total             7893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060610tsi20060706_023500.cif
_cod_data_source_block           f41221b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2281.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.95492(2) 0.14443(2) 0.042445(17) 0.04705(12) Uani 1 1 d .
Si1 Si 0.9012(2) 0.34648(16) 0.33767(13) 0.0783(5) Uani 1 1 d .
Si2 Si 0.70294(18) 0.13153(16) 0.27971(12) 0.0700(5) Uani 1 1 d .
N1 N 1.1253(4) 0.0553(3) 0.0600(3) 0.0495(10) Uani 1 1 d .
N2 N 0.8312(4) 0.2243(4) 0.1112(3) 0.0540(11) Uani 1 1 d .
N3 N 0.9677(4) 0.1607(4) 0.1995(3) 0.0530(11) Uani 1 1 d .
N4 N 0.8309(5) 0.2280(4) 0.2657(3) 0.0568(11) Uani 1 1 d .
C1 C 1.1705(5) -0.0040(4) 0.1180(3) 0.0552(13) Uani 1 1 d .
H1 H 1.1409 -0.0224 0.1656 0.066 Uiso 1 1 calc R
C2 C 1.2653(5) -0.0328(5) 0.0970(4) 0.0593(14) Uani 1 1 d .
H2 H 1.3086 -0.0743 0.1260 0.071 Uiso 1 1 calc R
C3 C 1.2833(5) 0.0126(5) 0.0237(4) 0.0593(14) Uani 1 1 d .
H3 H 1.3424 0.0082 -0.0052 0.071 Uiso 1 1 calc R
C4 C 1.1969(5) 0.0657(4) 0.0018(4) 0.0533(13) Uani 1 1 d .
C5 C 1.1773(6) 0.1326(5) -0.0692(4) 0.0578(14) Uani 1 1 d .
H5AA H 1.2577 0.1647 -0.0793 0.069 Uiso 1 1 calc R
H5BA H 1.1199 0.0895 -0.1245 0.069 Uiso 1 1 calc R
C6 C 1.1254(6) 0.2139(5) -0.0447(4) 0.0581(14) Uani 1 1 d .
C7 C 1.0179(6) 0.2364(5) -0.0941(4) 0.0665(16) Uani 1 1 d .
H7 H 0.9687 0.2042 -0.1518 0.080 Uiso 1 1 calc R
C8 C 0.9954(7) 0.3142(5) -0.0443(5) 0.0737(18) Uani 1 1 d .
H8 H 0.9261 0.3379 -0.0609 0.088 Uiso 1 1 calc R
C9 C 1.0978(7) 0.3501(5) 0.0360(5) 0.0687(17) Uani 1 1 d .
C10 C 1.1787(6) 0.2876(4) 0.0368(4) 0.0614(15) Uani 1 1 d .
C11 C 1.2907(6) 0.3066(5) 0.1080(4) 0.0713(17) Uani 1 1 d .
H11 H 1.3415 0.2645 0.1102 0.086 Uiso 1 1 calc R
C12 C 1.3219(8) 0.3885(6) 0.1732(5) 0.092(2) Uani 1 1 d .
H12 H 1.3979 0.4043 0.2188 0.111 Uiso 1 1 calc R
C13 C 1.2436(9) 0.4507(6) 0.1745(6) 0.096(3) Uani 1 1 d .
H13 H 1.2678 0.5049 0.2213 0.115 Uiso 1 1 calc R
C14 C 1.1345(9) 0.4324(6) 0.1087(6) 0.090(2) Uani 1 1 d .
H14 H 1.0831 0.4732 0.1106 0.108 Uiso 1 1 calc R
C15 C 0.8770(5) 0.2060(4) 0.1914(3) 0.0499(12) Uani 1 1 d .
C16 C 0.7311(6) 0.2730(5) 0.0890(4) 0.0585(14) Uani 1 1 d .
H16 H 0.6879 0.2661 0.1349 0.070 Uiso 1 1 calc R
C17 C 0.6357(6) 0.2215(5) 0.0002(4) 0.0659(15) Uani 1 1 d .
H17A H 0.5974 0.1495 0.0027 0.079 Uiso 1 1 calc R
H17B H 0.6788 0.2245 -0.0450 0.079 Uiso 1 1 calc R
C18 C 0.5322(7) 0.2712(6) -0.0269(5) 0.086(2) Uani 1 1 d .
H18A H 0.4755 0.2369 -0.0856 0.103 Uiso 1 1 calc R
H18B H 0.4833 0.2620 0.0148 0.103 Uiso 1 1 calc R
C19 C 0.5854(8) 0.3843(7) -0.0287(5) 0.093(2) Uani 1 1 d .
H19A H 0.5174 0.4144 -0.0408 0.111 Uiso 1 1 calc R
H19B H 0.6240 0.3933 -0.0763 0.111 Uiso 1 1 calc R
C20 C 0.6830(8) 0.4392(6) 0.0591(6) 0.089(2) Uani 1 1 d .
H20A H 0.6416 0.4386 0.1050 0.107 Uiso 1 1 calc R
H20B H 0.7209 0.5105 0.0541 0.107 Uiso 1 1 calc R
C21 C 0.7892(8) 0.3885(6) 0.0873(5) 0.082(2) Uani 1 1 d .
H21A H 0.8381 0.3967 0.0456 0.098 Uiso 1 1 calc R
H21B H 0.8459 0.4226 0.1461 0.098 Uiso 1 1 calc R
C22 C 1.0429(5) 0.1504(5) 0.2882(3) 0.0552(13) Uani 1 1 d .
H22 H 1.0230 0.1899 0.3336 0.066 Uiso 1 1 calc R
C23 C 1.1830(6) 0.1951(5) 0.2995(4) 0.0679(16) Uani 1 1 d .
H23A H 1.2019 0.2670 0.2923 0.082 Uiso 1 1 calc R
H23B H 1.2032 0.1590 0.2530 0.082 Uiso 1 1 calc R
C24 C 1.2664(7) 0.1872(7) 0.3908(5) 0.091(2) Uani 1 1 d .
H24A H 1.3546 0.2115 0.3928 0.109 Uiso 1 1 calc R
H24B H 1.2551 0.2309 0.4371 0.109 Uiso 1 1 calc R
C25 C 1.2334(8) 0.0772(7) 0.4084(5) 0.089(2) Uani 1 1 d .
H25A H 1.2572 0.0356 0.3678 0.106 Uiso 1 1 calc R
H25B H 1.2810 0.0756 0.4688 0.106 Uiso 1 1 calc R
C26 C 1.0935(8) 0.0321(7) 0.3963(5) 0.088(2) Uani 1 1 d .
H26A H 1.0718 0.0684 0.4418 0.106 Uiso 1 1 calc R
H26B H 1.0745 -0.0397 0.4038 0.106 Uiso 1 1 calc R
C27 C 1.0128(6) 0.0398(5) 0.3035(4) 0.0675(16) Uani 1 1 d .
H27A H 1.0292 -0.0012 0.2580 0.081 Uiso 1 1 calc R
H27B H 0.9238 0.0124 0.2986 0.081 Uiso 1 1 calc R
C28 C 1.0462(8) 0.4210(7) 0.3160(6) 0.104(3) Uani 1 1 d .
H28A H 1.1032 0.3812 0.3215 0.156 Uiso 1 1 calc R
H28B H 1.0858 0.4837 0.3584 0.156 Uiso 1 1 calc R
H28C H 1.0256 0.4372 0.2567 0.156 Uiso 1 1 calc R
C29 C 0.7915(11) 0.4247(8) 0.3291(8) 0.139(4) Uani 1 1 d .
H29A H 0.8396 0.4967 0.3430 0.209 Uiso 1 1 calc R
H29B H 0.7439 0.4082 0.3703 0.209 Uiso 1 1 calc R
H29C H 0.7344 0.4096 0.2695 0.209 Uiso 1 1 calc R
C30 C 0.9445(13) 0.3301(8) 0.4569(6) 0.147(5) Uani 1 1 d .
H30A H 0.8695 0.3105 0.4751 0.221 Uiso 1 1 calc R
H30B H 1.0018 0.3940 0.4929 0.221 Uiso 1 1 calc R
H30C H 0.9845 0.2776 0.4641 0.221 Uiso 1 1 calc R
C31 C 0.6421(7) 0.0244(6) 0.1858(5) 0.084(2) Uani 1 1 d .
H31A H 0.6147 0.0494 0.1311 0.126 Uiso 1 1 calc R
H31B H 0.5719 -0.0275 0.1937 0.126 Uiso 1 1 calc R
H31C H 0.7078 -0.0046 0.1835 0.126 Uiso 1 1 calc R
C32 C 0.7504(9) 0.0777(8) 0.3862(5) 0.110(3) Uani 1 1 d .
H32A H 0.8260 0.0601 0.3898 0.166 Uiso 1 1 calc R
H32B H 0.6835 0.0173 0.3860 0.166 Uiso 1 1 calc R
H32C H 0.7657 0.1286 0.4366 0.166 Uiso 1 1 calc R
C33 C 0.5702(8) 0.1803(8) 0.2838(7) 0.116(3) Uani 1 1 d .
H33A H 0.5890 0.2186 0.3420 0.174 Uiso 1 1 calc R
H33B H 0.4940 0.1232 0.2718 0.174 Uiso 1 1 calc R
H33C H 0.5590 0.2242 0.2398 0.174 Uiso 1 1 calc R
C38 C 0.2586(19) 0.3200(15) 0.7668(10) 0.228(8) Uiso 1 1 d D
H38A H 0.2806 0.2859 0.8176 0.274 Uiso 1 1 calc R
H38B H 0.2464 0.3837 0.7874 0.274 Uiso 1 1 calc R
C41 C 0.187(2) 0.2418(18) 0.6275(11) 0.304(12) Uiso 1 1 d D
H41A H 0.1848 0.2974 0.5932 0.364 Uiso 1 1 calc R
H41B H 0.1351 0.1766 0.5895 0.364 Uiso 1 1 calc R
C42 C 0.420(2) 0.5056(16) 0.4202(13) 0.267(10) Uiso 1 1 d D
H42A H 0.3642 0.5102 0.3670 0.320 Uiso 1 1 calc R
C39 C 0.3558(15) 0.3404(15) 0.7252(14) 0.263(10) Uiso 1 1 d D
H39A H 0.4389 0.3536 0.7675 0.316 Uiso 1 1 calc R
H39B H 0.3557 0.3972 0.6920 0.316 Uiso 1 1 calc R
C37 C 0.396(2) 0.8614(15) 0.3208(18) 0.289(12) Uiso 1 1 d D
H37A H 0.4747 0.8813 0.3060 0.347 Uiso 1 1 calc R
H37B H 0.3591 0.9167 0.3149 0.347 Uiso 1 1 calc R
C44 C 0.5954(16) 0.4730(14) 0.502(2) 0.285(11) Uiso 1 1 d D
H44A H 0.6660 0.4531 0.5026 0.342 Uiso 1 1 calc R
O2 O 0.1491(14) 0.2566(16) 0.7031(16) 0.346(10) Uiso 1 1 d D
C40 C 0.313(2) 0.2422(17) 0.6671(15) 0.312(13) Uiso 1 1 d D
H40A H 0.3592 0.2423 0.6239 0.374 Uiso 1 1 calc R
H40B H 0.3168 0.1856 0.6999 0.374 Uiso 1 1 calc R
O1 O 0.4136(19) 0.8348(18) 0.4057(13) 0.387(11) Uiso 1 1 d D
C43 C 0.522(3) 0.4766(15) 0.4226(14) 0.315(14) Uiso 1 1 d D
H43A H 0.5408 0.4597 0.3707 0.378 Uiso 1 1 calc R
C35 C 0.2208(15) 0.757(2) 0.3170(18) 0.343(16) Uiso 1 1 d D
H35A H 0.1923 0.8173 0.3199 0.412 Uiso 1 1 calc R
H35B H 0.1487 0.6952 0.2950 0.412 Uiso 1 1 calc R
C36 C 0.310(2) 0.7663(18) 0.2668(11) 0.299(12) Uiso 1 1 d D
H36A H 0.3460 0.7106 0.2696 0.359 Uiso 1 1 calc R
H36B H 0.2745 0.7732 0.2052 0.359 Uiso 1 1 calc R
C34 C 0.307(3) 0.7529(19) 0.4000(15) 0.340(15) Uiso 1 1 d D
H34A H 0.2748 0.7622 0.4496 0.408 Uiso 1 1 calc R
H34B H 0.3255 0.6880 0.3984 0.408 Uiso 1 1 calc R
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
N3 Sm1 N2 54.45(15) . .
N3 Sm1 N1 94.32(14) . .
N2 Sm1 N1 148.76(14) . .
N3 Sm1 C6 133.12(17) . .
N2 Sm1 C6 133.82(17) . .
N1 Sm1 C6 65.00(16) . .
N3 Sm1 C7 148.01(19) . .
N2 Sm1 C7 113.60(18) . .
N1 Sm1 C7 92.41(17) . .
C6 Sm1 C7 30.00(19) . .
N3 Sm1 C8 122.19(19) . .
N2 Sm1 C8 86.15(18) . .
N1 Sm1 C8 114.26(18) . .
C6 Sm1 C8 49.8(2) . .
C7 Sm1 C8 29.41(19) . .
N3 Sm1 C10 104.76(17) . .
N2 Sm1 C10 112.33(17) . .
N1 Sm1 C10 71.51(16) . .
C6 Sm1 C10 30.36(17) . .
C7 Sm1 C10 48.57(19) . .
C8 Sm1 C10 48.8(2) . .
N3 Sm1 C1 140.38(16) . 2_755
N2 Sm1 C1 118.64(16) . 2_755
N1 Sm1 C1 85.01(15) . 2_755
C6 Sm1 C1 82.11(17) . 2_755
C7 Sm1 C1 71.37(19) . 2_755
C8 Sm1 C1 93.4(2) . 2_755
C10 Sm1 C1 112.39(17) . 2_755
N3 Sm1 C2 124.06(17) . 2_755
N2 Sm1 C2 90.41(16) . 2_755
N1 Sm1 C2 111.05(15) . 2_755
C6 Sm1 C2 102.81(18) . 2_755
C7 Sm1 C2 81.8(2) . 2_755
C8 Sm1 C2 92.1(2) . 2_755
C10 Sm1 C2 130.05(19) . 2_755
C1 Sm1 C2 28.24(16) 2_755 2_755
N3 Sm1 C4 95.42(16) . 2_755
N2 Sm1 C4 102.42(15) . 2_755
N1 Sm1 C4 79.13(15) . 2_755
C6 Sm1 C4 118.84(17) . 2_755
C7 Sm1 C4 116.56(19) . 2_755
C8 Sm1 C4 137.1(2) . 2_755
C10 Sm1 C4 145.25(17) . 2_755
C1 Sm1 C4 45.44(17) 2_755 2_755
C2 Sm1 C4 46.50(18) 2_755 2_755
N3 Sm1 N1 119.10(14) . 2_755
N2 Sm1 N1 127.73(14) . 2_755
N1 Sm1 N1 64.65(15) . 2_755
C6 Sm1 N1 90.66(15) . 2_755
C7 Sm1 N1 91.97(17) . 2_755
C8 Sm1 N1 118.48(18) . 2_755
C10 Sm1 N1 118.46(15) . 2_755
C1 Sm1 N1 27.95(14) 2_755 2_755
C2 Sm1 N1 47.20(15) 2_755 2_755
C4 Sm1 N1 28.19(14) 2_755 2_755
N3 Sm1 C3 97.57(17) . 2_755
N2 Sm1 C3 80.91(17) . 2_755
N1 Sm1 C3 106.97(16) . 2_755
C6 Sm1 C3 127.98(17) . 2_755
C7 Sm1 C3 110.25(19) . 2_755
C8 Sm1 C3 117.9(2) . 2_755
C10 Sm1 C3 157.67(18) . 2_755
C1 Sm1 C3 46.05(17) 2_755 2_755
C2 Sm1 C3 28.47(18) 2_755 2_755
C4 Sm1 C3 28.21(17) 2_755 2_755
N1 Sm1 C3 47.00(15) 2_755 2_755
N4 Si1 C28 110.9(3) . .
N4 Si1 C30 112.1(4) . .
C28 Si1 C30 107.5(5) . .
N4 Si1 C29 112.3(4) . .
C28 Si1 C29 109.5(5) . .
C30 Si1 C29 104.3(6) . .
N4 Si2 C31 110.0(3) . .
N4 Si2 C33 111.9(4) . .
C31 Si2 C33 107.5(4) . .
N4 Si2 C32 112.0(3) . .
C31 Si2 C32 107.9(4) . .
C33 Si2 C32 107.4(5) . .
C1 N1 C4 105.2(5) . .
C1 N1 Sm1 135.3(3) . .
C4 N1 Sm1 119.5(4) . .
C1 N1 Sm1 75.0(3) . 2_755
C4 N1 Sm1 75.8(3) . 2_755
Sm1 N1 Sm1 115.35(15) . 2_755
C15 N2 C16 122.6(5) . .
C15 N2 Sm1 95.8(3) . .
C16 N2 Sm1 141.5(3) . .
C15 N3 C22 120.8(4) . .
C15 N3 Sm1 95.2(3) . .
C22 N3 Sm1 143.4(3) . .
C15 N4 Si1 120.7(4) . .
C15 N4 Si2 117.5(4) . .
Si1 N4 Si2 121.8(3) . .
N1 C1 C2 111.5(5) . .
N1 C1 Sm1 77.0(3) . 2_755
C2 C1 Sm1 75.9(3) . 2_755
N1 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
Sm1 C1 H1 114.5 2_755 .
C1 C2 C3 106.3(5) . .
C1 C2 Sm1 75.8(3) . 2_755
C3 C2 Sm1 76.7(3) . 2_755
C1 C2 H2 126.9 . .
C3 C2 H2 126.9 . .
Sm1 C2 H2 113.3 2_755 .
C4 C3 C2 107.1(5) . .
C4 C3 Sm1 75.7(3) . 2_755
C2 C3 Sm1 74.8(3) . 2_755
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
Sm1 C3 H3 115.3 2_755 .
N1 C4 C3 110.0(5) . .
N1 C4 C5 119.7(5) . .
C3 C4 C5 130.3(5) . .
N1 C4 Sm1 76.0(3) . 2_755
C3 C4 Sm1 76.1(3) . 2_755
C5 C4 Sm1 117.2(4) . 2_755
C6 C5 C4 112.8(5) . .
C6 C5 H5AA 109.0 . .
C4 C5 H5AA 109.0 . .
C6 C5 H5BA 109.0 . .
C4 C5 H5BA 109.0 . .
H5AA C5 H5BA 107.8 . .
C7 C6 C10 106.1(6) . .
C7 C6 C5 128.5(6) . .
C10 C6 C5 125.4(6) . .
C7 C6 Sm1 76.6(3) . .
C10 C6 Sm1 78.7(3) . .
C5 C6 Sm1 111.3(4) . .
C8 C7 C6 110.6(6) . .
C8 C7 Sm1 76.9(3) . .
C6 C7 Sm1 73.4(3) . .
C8 C7 H7 124.7 . .
C6 C7 H7 124.7 . .
Sm1 C7 H7 116.7 . .
C7 C8 C9 107.5(6) . .
C7 C8 Sm1 73.7(3) . .
C9 C8 Sm1 78.6(3) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
Sm1 C8 H8 113.8 . .
C8 C9 C14 134.2(7) . .
C8 C9 C10 107.6(6) . .
C14 C9 C10 118.2(7) . .
C8 C9 Sm1 72.2(3) . .
C14 C9 Sm1 122.0(4) . .
C10 C9 Sm1 72.8(3) . .
C11 C10 C9 120.7(6) . .
C11 C10 C6 131.3(6) . .
C9 C10 C6 107.9(6) . .
C11 C10 Sm1 119.4(4) . .
C9 C10 Sm1 77.8(3) . .
C6 C10 Sm1 71.0(3) . .
C12 C11 C10 117.7(7) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 C13 122.6(8) . .
C11 C12 H12 118.7 . .
C13 C12 H12 118.7 . .
C14 C13 C12 120.7(7) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C9 119.9(8) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
N2 C15 N3 114.5(5) . .
N2 C15 N4 123.4(5) . .
N3 C15 N4 122.1(5) . .
N2 C15 Sm1 57.4(3) . .
N3 C15 Sm1 57.1(3) . .
N4 C15 Sm1 175.1(4) . .
N2 C16 C17 110.8(5) . .
N2 C16 C21 110.2(5) . .
C17 C16 C21 109.8(5) . .
N2 C16 H16 108.7 . .
C17 C16 H16 108.7 . .
C21 C16 H16 108.7 . .
C16 C17 C18 112.8(6) . .
C16 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
C16 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C19 C18 C17 111.9(6) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C18 C19 C20 111.1(6) . .
C18 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C19 C20 C21 112.4(6) . .
C19 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C16 C21 C20 110.3(6) . .
C16 C21 H21A 109.6 . .
C20 C21 H21A 109.6 . .
C16 C21 H21B 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
N3 C22 C27 112.4(5) . .
N3 C22 C23 110.1(5) . .
C27 C22 C23 109.8(5) . .
N3 C22 H22 108.2 . .
C27 C22 H22 108.2 . .
C23 C22 H22 108.2 . .
C22 C23 C24 112.6(6) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C25 C24 C23 111.2(6) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C26 C25 C24 111.4(6) . .
C26 C25 H25A 109.4 . .
C24 C25 H25A 109.4 . .
C26 C25 H25B 109.4 . .
C24 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 C27 111.6(6) . .
C25 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C22 C27 C26 110.8(6) . .
C22 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
Si1 C28 H28A 109.5 . .
Si1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si1 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 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si2 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 . .
O2 C38 C39 106.8(9) . .
O2 C38 H38A 110.4 . .
C39 C38 H38A 110.4 . .
O2 C38 H38B 110.4 . .
C39 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
O2 C41 C40 101.1(11) . .
O2 C41 H41A 111.5 . .
C40 C41 H41A 111.5 . .
O2 C41 H41B 111.5 . .
C40 C41 H41B 111.5 . .
H41A C41 H41B 109.4 . .
C44 C42 C43 115.3(10) 2_666 .
C44 C42 H42A 122.3 2_666 .
C43 C42 H42A 122.3 . .
C38 C39 C40 97.9(10) . .
C38 C39 H39A 112.2 . .
C40 C39 H39A 112.2 . .
C38 C39 H39B 112.2 . .
C40 C39 H39B 112.2 . .
H39A C39 H39B 109.8 . .
O1 C37 C36 101.0(11) . .
O1 C37 H37A 111.6 . .
C36 C37 H37A 111.6 . .
O1 C37 H37B 111.6 . .
C36 C37 H37B 111.6 . .
H37A C37 H37B 109.4 . .
C42 C44 C43 127.5(13) 2_666 .
C42 C44 H44A 116.2 2_666 .
C43 C44 H44A 116.2 . .
C38 O2 C41 104.1(9) . .
C41 C40 C39 96.5(11) . .
C41 C40 H40A 112.5 . .
C39 C40 H40A 112.5 . .
C41 C40 H40B 112.5 . .
C39 C40 H40B 112.5 . .
H40A C40 H40B 110.0 . .
C34 O1 C37 106.2(9) . .
C44 C43 C42 117.2(9) . .
C44 C43 H43A 121.4 . .
C42 C43 H43A 121.4 . .
C34 C35 C36 95.4(11) . .
C34 C35 H35A 112.7 . .
C36 C35 H35A 112.7 . .
C34 C35 H35B 112.7 . .
C36 C35 H35B 112.7 . .
H35A C35 H35B 110.1 . .
C37 C36 C35 93.9(11) . .
C37 C36 H36A 112.9 . .
C35 C36 H36A 112.9 . .
C37 C36 H36B 112.9 . .
C35 C36 H36B 112.9 . .
H36A C36 H36B 110.4 . .
O1 C34 C35 101.9(11) . .
O1 C34 H34A 111.4 . .
C35 C34 H34A 111.4 . .
O1 C34 H34B 111.4 . .
C35 C34 H34B 111.4 . .
H34A C34 H34B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N3 2.432(4) .
Sm1 N2 2.444(4) .
Sm1 N1 2.566(4) .
Sm1 C6 2.698(5) .
Sm1 C7 2.739(5) .
Sm1 C8 2.780(6) .
Sm1 C10 2.798(6) .
Sm1 C1 2.815(5) 2_755
Sm1 C2 2.817(6) 2_755
Sm1 C4 2.836(6) 2_755
Sm1 N1 2.840(4) 2_755
Sm1 C3 2.840(6) 2_755
Si1 N4 1.751(5) .
Si1 C28 1.835(9) .
Si1 C30 1.860(9) .
Si1 C29 1.867(10) .
Si2 N4 1.761(5) .
Si2 C31 1.837(7) .
Si2 C33 1.854(8) .
Si2 C32 1.894(9) .
N1 C1 1.366(7) .
N1 C4 1.382(7) .
N1 Sm1 2.840(4) 2_755
N2 C15 1.307(7) .
N2 C16 1.472(7) .
N3 C15 1.346(7) .
N3 C22 1.476(7) .
N4 C15 1.456(7) .
C1 C2 1.374(8) .
C1 Sm1 2.815(5) 2_755
C1 H1 0.9300 .
C2 C3 1.391(9) .
C2 Sm1 2.817(6) 2_755
C2 H2 0.9300 .
C3 C4 1.383(8) .
C3 Sm1 2.840(6) 2_755
C3 H3 0.9300 .
C4 C5 1.511(8) .
C4 Sm1 2.836(6) 2_755
C5 C6 1.482(8) .
C5 H5AA 0.9700 .
C5 H5BA 0.9700 .
C6 C7 1.407(9) .
C6 C10 1.442(8) .
C7 C8 1.402(9) .
C7 H7 0.9300 .
C8 C9 1.421(10) .
C8 H8 0.9300 .
C9 C14 1.429(10) .
C9 C10 1.436(9) .
C10 C11 1.411(9) .
C11 C12 1.360(10) .
C11 H11 0.9300 .
C12 C13 1.413(12) .
C12 H12 0.9300 .
C13 C14 1.345(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.502(9) .
C16 C21 1.541(9) .
C16 H16 0.9800 .
C17 C18 1.521(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.504(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.509(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.559(10) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.510(9) .
C22 C23 1.516(8) .
C22 H22 0.9800 .
C23 C24 1.535(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.514(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.512(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.540(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
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 .
C38 O2 1.388(9) .
C38 C39 1.421(9) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C41 O2 1.397(9) .
C41 C40 1.422(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C44 1.313(9) 2_666
C42 C43 1.341(7) .
C42 H42A 0.9300 .
C39 C40 1.447(10) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C37 O1 1.392(9) .
C37 C36 1.436(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C44 C42 1.313(9) 2_666
C44 C43 1.321(9) .
C44 H44A 0.9300 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O1 C34 1.386(10) .
C43 H43A 0.9300 .
C35 C34 1.438(10) .
C35 C36 1.442(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
