#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:28:12 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180140 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103786.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_7103786
loop_
_publ_author_name
'Peter Scott'
'Kevin M. Gillespie'
'Paul D. Knight'
'Colin Morton'
'O.Paul N'
_publ_section_title
;
Chiral-at-metal organolanthanides: enantioselective
aminoalkene hydroamination/cyclisation with non-cyclopentadienyls
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b305105f
_journal_year                    2003
_chemical_formula_moiety         '[SmL4{N(SiMe2H)}]'
_chemical_formula_sum            'C57 H92 N3 O2 Si2 Sm'
_chemical_formula_weight         1057.87
_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                101.030(2)
_cell_angle_beta                 101.798(3)
_cell_angle_gamma                94.828(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1290(13)
_cell_length_b                   14.1565(17)
_cell_length_c                   19.349(2)
_cell_measurement_reflns_used    11143
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.83
_cell_volume                     2904.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28296
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.163
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         13972
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0431P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                9141
_reflns_number_total             13972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305105f.txt
_cod_data_source_block           po17_[SmL4{N(SiMe2H)}]
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103786
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.93527(2) 1.070414(17) 0.226898(12) 0.01950(7) Uani 1 1 d . . .
Si1 Si 0.61496(11) 1.07528(10) 0.13495(7) 0.0311(3) Uani 1 1 d . . .
H1A H 0.553(4) 1.125(3) 0.087(2) 0.044(13) Uiso 1 1 d . . .
Si2 Si 0.83706(12) 1.09786(10) 0.06897(6) 0.0297(3) Uani 1 1 d . . .
H2A H 0.972(4) 1.117(3) 0.105(2) 0.037(12) Uiso 1 1 d . . .
O1 O 0.9539(2) 0.9255(2) 0.17478(15) 0.0252(7) Uani 1 1 d . . .
O2 O 0.8463(2) 1.0486(2) 0.31365(14) 0.0237(7) Uani 1 1 d . . .
N1 N 1.1719(3) 1.0486(2) 0.26865(17) 0.0184(7) Uani 1 1 d . . .
N2 N 1.0107(3) 1.2359(2) 0.32729(17) 0.0204(8) Uani 1 1 d . . .
N3 N 0.7703(3) 1.0885(2) 0.13963(17) 0.0236(8) Uani 1 1 d . . .
C1 C 1.0284(4) 0.8566(3) 0.1666(2) 0.0223(9) Uani 1 1 d . . .
C2 C 0.9837(4) 0.7560(3) 0.1466(2) 0.0247(10) Uani 1 1 d . . .
C3 C 0.8458(4) 0.7201(3) 0.1337(3) 0.0320(11) Uani 1 1 d . . .
C4 C 0.8018(4) 0.7517(3) 0.2038(3) 0.0411(13) Uani 1 1 d . . .
H4A H 0.8151 0.8227 0.2185 0.062 Uiso 1 1 calc R . .
H4B H 0.8488 0.7239 0.2419 0.062 Uiso 1 1 calc R . .
H4C H 0.7135 0.7287 0.1957 0.062 Uiso 1 1 calc R . .
C5 C 0.7730(5) 0.7622(4) 0.0730(3) 0.0520(15) Uani 1 1 d . . .
H5A H 0.7859 0.8332 0.0870 0.078 Uiso 1 1 calc R . .
H5B H 0.6846 0.7391 0.0647 0.078 Uiso 1 1 calc R . .
H5C H 0.8018 0.7412 0.0286 0.078 Uiso 1 1 calc R . .
C6 C 0.8193(4) 0.6095(3) 0.1115(3) 0.0521(15) Uani 1 1 d . . .
H6A H 0.8516 0.5867 0.0686 0.078 Uiso 1 1 calc R . .
H6B H 0.7298 0.5896 0.1005 0.078 Uiso 1 1 calc R . .
H6C H 0.8597 0.5811 0.1512 0.078 Uiso 1 1 calc R . .
C7 C 1.0714(4) 0.6911(3) 0.1406(2) 0.0275(10) Uani 1 1 d . . .
H7 H 1.0424 0.6236 0.1266 0.033 Uiso 1 1 calc R . .
C8 C 1.1985(4) 0.7193(3) 0.1537(2) 0.0246(10) Uani 1 1 d . . .
C9 C 1.2852(4) 0.6411(3) 0.1438(2) 0.0303(11) Uani 1 1 d . . .
C10 C 1.2434(5) 0.5757(4) 0.0677(3) 0.0461(14) Uani 1 1 d . . .
H10A H 1.2998 0.5267 0.0618 0.069 Uiso 1 1 calc R . .
H10B H 1.2444 0.6152 0.0314 0.069 Uiso 1 1 calc R . .
H10C H 1.1592 0.5434 0.0615 0.069 Uiso 1 1 calc R . .
C11 C 1.2814(5) 0.5776(4) 0.1989(3) 0.0497(14) Uani 1 1 d . . .
H11A H 1.3124 0.6173 0.2478 0.074 Uiso 1 1 calc R . .
H11B H 1.3334 0.5260 0.1906 0.074 Uiso 1 1 calc R . .
H11C H 1.1960 0.5488 0.1936 0.074 Uiso 1 1 calc R . .
C12 C 1.4182(4) 0.6857(4) 0.1520(3) 0.0528(15) Uani 1 1 d . . .
H12A H 1.4502 0.7234 0.2014 0.079 Uiso 1 1 calc R . .
H12B H 1.4204 0.7284 0.1178 0.079 Uiso 1 1 calc R . .
H12C H 1.4694 0.6340 0.1419 0.079 Uiso 1 1 calc R . .
C13 C 1.2387(4) 0.8173(3) 0.1748(2) 0.0254(10) Uani 1 1 d . . .
H13 H 1.3249 0.8389 0.1850 0.031 Uiso 1 1 calc R . .
C14 C 1.1563(4) 0.8856(3) 0.1814(2) 0.0216(9) Uani 1 1 d . . .
C15 C 1.2053(4) 0.9915(3) 0.2022(2) 0.0230(10) Uani 1 1 d . . .
H15A H 1.1744 1.0216 0.1609 0.028 Uiso 1 1 calc R . .
H15B H 1.2966 0.9979 0.2103 0.028 Uiso 1 1 calc R . .
C16 C 1.1471(4) 0.9870(3) 0.3198(2) 0.0259(10) Uani 1 1 d . . .
H16A H 1.2166 0.9500 0.3307 0.039 Uiso 1 1 calc R . .
H16B H 1.0710 0.9420 0.2977 0.039 Uiso 1 1 calc R . .
H16C H 1.1373 1.0283 0.3645 0.039 Uiso 1 1 calc R . .
C17 C 1.2721(4) 1.1265(3) 0.3048(2) 0.0201(9) Uani 1 1 d . . .
C18 C 1.3778(4) 1.1039(3) 0.3485(2) 0.0281(10) Uani 1 1 d . . .
H18 H 1.3833 1.0389 0.3538 0.034 Uiso 1 1 calc R . .
C19 C 1.4742(4) 1.1759(3) 0.3840(2) 0.0325(11) Uani 1 1 d . . .
H19 H 1.5470 1.1604 0.4125 0.039 Uiso 1 1 calc R . .
C20 C 1.4643(4) 1.2704(3) 0.3778(2) 0.0320(11) Uani 1 1 d . . .
H20 H 1.5292 1.3202 0.4039 0.038 Uiso 1 1 calc R . .
C21 C 1.3610(4) 1.2941(3) 0.3343(2) 0.0285(11) Uani 1 1 d . . .
C22 C 1.3517(4) 1.3985(3) 0.3318(3) 0.0416(13) Uani 1 1 d . . .
H22A H 1.3544 1.4083 0.2834 0.062 Uiso 1 1 calc R . .
H22B H 1.4210 1.4396 0.3673 0.062 Uiso 1 1 calc R . .
H22C H 1.2735 1.4159 0.3432 0.062 Uiso 1 1 calc R . .
C23 C 1.2635(4) 1.2201(3) 0.2964(2) 0.0214(9) Uani 1 1 d . . .
C24 C 1.1581(4) 1.2509(3) 0.2478(2) 0.0215(9) Uani 1 1 d . . .
C25 C 1.1801(4) 1.2752(3) 0.1837(2) 0.0277(10) Uani 1 1 d . . .
C26 C 1.2936(4) 1.2475(3) 0.1569(2) 0.0341(11) Uani 1 1 d . . .
H26A H 1.2940 1.1771 0.1502 0.051 Uiso 1 1 calc R . .
H26B H 1.3682 1.2807 0.1925 0.051 Uiso 1 1 calc R . .
H26C H 1.2922 1.2668 0.1108 0.051 Uiso 1 1 calc R . .
C27 C 1.0985(4) 1.3248(3) 0.1448(2) 0.0340(12) Uani 1 1 d . . .
H27 H 1.1141 1.3407 0.1016 0.041 Uiso 1 1 calc R . .
C28 C 0.9952(4) 1.3512(3) 0.1681(2) 0.0340(12) Uani 1 1 d . . .
H28 H 0.9427 1.3889 0.1427 0.041 Uiso 1 1 calc R . .
C29 C 0.9673(4) 1.3237(3) 0.2276(2) 0.0297(11) Uani 1 1 d . . .
H29 H 0.8930 1.3394 0.2413 0.036 Uiso 1 1 calc R . .
C30 C 1.0463(4) 1.2728(3) 0.2687(2) 0.0240(10) Uani 1 1 d . . .
C31 C 1.0968(4) 1.2692(3) 0.3986(2) 0.0348(11) Uani 1 1 d . . .
H31A H 1.1802 1.2551 0.3947 0.052 Uiso 1 1 calc R . .
H31B H 1.0694 1.2354 0.4335 0.052 Uiso 1 1 calc R . .
H31C H 1.0980 1.3393 0.4150 0.052 Uiso 1 1 calc R . .
C32 C 0.8822(4) 1.2496(3) 0.3360(2) 0.0261(10) Uani 1 1 d . . .
H32A H 0.8776 1.3199 0.3510 0.031 Uiso 1 1 calc R . .
H32B H 0.8236 1.2254 0.2886 0.031 Uiso 1 1 calc R . .
C33 C 0.8431(4) 1.1986(3) 0.3901(2) 0.0235(10) Uani 1 1 d . . .
C34 C 0.8222(4) 1.2537(3) 0.4537(2) 0.0256(10) Uani 1 1 d . . .
H34 H 0.8341 1.3225 0.4618 0.031 Uiso 1 1 calc R . .
C35 C 0.7845(4) 1.2097(3) 0.5053(2) 0.0266(10) Uani 1 1 d . . .
C36 C 0.7666(4) 1.2673(3) 0.5774(2) 0.0330(11) Uani 1 1 d . . .
C37 C 0.7581(6) 1.3730(4) 0.5768(3) 0.0679(19) Uani 1 1 d . . .
H37A H 0.7397 1.4054 0.6223 0.102 Uiso 1 1 calc R . .
H37B H 0.6921 1.3784 0.5362 0.102 Uiso 1 1 calc R . .
H37C H 0.8371 1.4038 0.5717 0.102 Uiso 1 1 calc R . .
C38 C 0.6455(5) 1.2249(5) 0.5944(3) 0.0648(18) Uani 1 1 d . . .
H38A H 0.6537 1.1597 0.6033 0.097 Uiso 1 1 calc R . .
H38B H 0.5761 1.2216 0.5532 0.097 Uiso 1 1 calc R . .
H38C H 0.6302 1.2668 0.6374 0.097 Uiso 1 1 calc R . .
C39 C 0.8751(5) 1.2589(4) 0.6380(2) 0.0425(13) Uani 1 1 d . . .
H39A H 0.8821 1.1903 0.6376 0.064 Uiso 1 1 calc R . .
H39B H 0.8607 1.2908 0.6847 0.064 Uiso 1 1 calc R . .
H39C H 0.9518 1.2904 0.6305 0.064 Uiso 1 1 calc R . .
C40 C 0.7663(4) 1.1091(3) 0.4895(2) 0.0272(10) Uani 1 1 d . . .
H40 H 0.7415 1.0777 0.5244 0.033 Uiso 1 1 calc R . .
C41 C 0.7816(4) 1.0504(3) 0.4259(2) 0.0231(10) Uani 1 1 d . . .
C42 C 0.7527(4) 0.9391(3) 0.4104(2) 0.0276(10) Uani 1 1 d . . .
C43 C 0.7017(5) 0.9038(4) 0.4703(3) 0.0465(14) Uani 1 1 d . . .
H43A H 0.6320 0.9385 0.4793 0.070 Uiso 1 1 calc R . .
H43B H 0.7670 0.9166 0.5147 0.070 Uiso 1 1 calc R . .
H43C H 0.6737 0.8340 0.4552 0.070 Uiso 1 1 calc R . .
C44 C 0.8706(4) 0.8916(3) 0.4033(3) 0.0367(12) Uani 1 1 d . . .
H44A H 0.8505 0.8208 0.3923 0.055 Uiso 1 1 calc R . .
H44B H 0.9329 0.9122 0.4489 0.055 Uiso 1 1 calc R . .
H44C H 0.9034 0.9116 0.3643 0.055 Uiso 1 1 calc R . .
C45 C 0.6528(4) 0.9048(3) 0.3404(2) 0.0351(12) Uani 1 1 d . . .
H45A H 0.6827 0.9245 0.3003 0.053 Uiso 1 1 calc R . .
H45B H 0.5776 0.9341 0.3458 0.053 Uiso 1 1 calc R . .
H45C H 0.6342 0.8340 0.3302 0.053 Uiso 1 1 calc R . .
C46 C 0.8241(4) 1.0983(3) 0.3752(2) 0.0224(9) Uani 1 1 d . . .
C47 C 0.5787(4) 1.1311(4) 0.2217(3) 0.0396(12) Uani 1 1 d . . .
H47A H 0.6260 1.1051 0.2607 0.059 Uiso 1 1 calc R . .
H47B H 0.4900 1.1161 0.2187 0.059 Uiso 1 1 calc R . .
H47C H 0.6010 1.2016 0.2314 0.059 Uiso 1 1 calc R . .
C48 C 0.5449(5) 0.9458(4) 0.1128(3) 0.0549(15) Uani 1 1 d . . .
H48A H 0.5584 0.9139 0.0659 0.082 Uiso 1 1 calc R . .
H48B H 0.4558 0.9425 0.1105 0.082 Uiso 1 1 calc R . .
H48C H 0.5836 0.9130 0.1502 0.082 Uiso 1 1 calc R . .
C49 C 0.7984(5) 1.2000(4) 0.0238(3) 0.0478(14) Uani 1 1 d . . .
H49A H 0.7175 1.1819 -0.0100 0.072 Uiso 1 1 calc R . .
H49B H 0.8617 1.2141 -0.0027 0.072 Uiso 1 1 calc R . .
H49C H 0.7957 1.2578 0.0603 0.072 Uiso 1 1 calc R . .
C50 C 0.8196(5) 0.9866(4) -0.0031(2) 0.0464(14) Uani 1 1 d . . .
H50A H 0.8480 0.9330 0.0187 0.070 Uiso 1 1 calc R . .
H50B H 0.8694 0.9986 -0.0376 0.070 Uiso 1 1 calc R . .
H50C H 0.7324 0.9695 -0.0283 0.070 Uiso 1 1 calc R . .
C51 C 0.8673(12) 0.5533(9) 0.4251(7) 0.0903(14) Uani 0.544(8) 1 d PU A 1
H51A H 0.8981 0.5014 0.3948 0.135 Uiso 0.544(8) 1 calc PR A 1
H51B H 0.9097 0.5599 0.4758 0.135 Uiso 0.544(8) 1 calc PR A 1
H51C H 0.8834 0.6145 0.4100 0.135 Uiso 0.544(8) 1 calc PR A 1
C52 C 0.7252(13) 0.5277(12) 0.4167(8) 0.0895(12) Uani 0.544(8) 1 d PU A 1
H52A H 0.6947 0.5693 0.4550 0.107 Uiso 0.544(8) 1 calc PR A 1
H52B H 0.7031 0.4586 0.4172 0.107 Uiso 0.544(8) 1 calc PR A 1
C51A C 0.6596(14) 0.5944(12) 0.4537(9) 0.0901(13) Uani 0.456(8) 1 d PU A 2
H51D H 0.5740 0.5771 0.4257 0.135 Uiso 0.456(8) 1 calc PR A 2
H51E H 0.6737 0.6638 0.4763 0.135 Uiso 0.456(8) 1 calc PR A 2
H51F H 0.6744 0.5565 0.4913 0.135 Uiso 0.456(8) 1 calc PR A 2
C52A C 0.7416(17) 0.5741(14) 0.4073(10) 0.0896(12) Uani 0.456(8) 1 d PU A 2
H52C H 0.7845 0.5181 0.4175 0.107 Uiso 0.456(8) 1 calc PR A 2
H52D H 0.8048 0.6309 0.4148 0.107 Uiso 0.456(8) 1 calc PR A 2
C53 C 0.6691(7) 0.5520(5) 0.3331(4) 0.0886(11) Uani 1 1 d U . .
H53A H 0.5799 0.5586 0.3270 0.106 Uiso 1 1 calc R A 1
H53B H 0.7129 0.6141 0.3296 0.106 Uiso 1 1 calc R A 1
C54 C 0.6871(7) 0.4726(5) 0.2752(4) 0.0863(10) Uani 1 1 d U A .
H54A H 0.7748 0.4816 0.2719 0.104 Uiso 1 1 calc R . .
H54B H 0.6726 0.4105 0.2903 0.104 Uiso 1 1 calc R . .
C55 C 0.6093(7) 0.4635(5) 0.2023(4) 0.0844(10) Uani 1 1 d U . .
H55A H 0.5219 0.4543 0.2061 0.101 Uiso 1 1 calc R A .
H55B H 0.6229 0.5265 0.1882 0.101 Uiso 1 1 calc R . .
C56 C 0.6238(6) 0.3878(5) 0.1430(4) 0.0840(11) Uani 1 1 d U A .
H56A H 0.6113 0.3245 0.1568 0.101 Uiso 1 1 calc R . .
H56B H 0.7104 0.3975 0.1378 0.101 Uiso 1 1 calc R . .
C57 C 0.5408(6) 0.3815(5) 0.0713(4) 0.0828(13) Uani 1 1 d U . .
H57A H 0.4545 0.3693 0.0747 0.124 Uiso 1 1 calc R A .
H57B H 0.5592 0.3282 0.0360 0.124 Uiso 1 1 calc R . .
H57C H 0.5539 0.4427 0.0556 0.124 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
_geom_angle_publ_flag
O1 Sm1 O2 103.71(10) . . ?
O1 Sm1 N3 95.16(11) . . ?
O2 Sm1 N3 101.75(11) . . ?
O1 Sm1 N1 73.82(10) . . ?
O2 Sm1 N1 107.23(10) . . ?
N3 Sm1 N1 150.67(11) . . ?
O1 Sm1 N2 153.54(10) . . ?
O2 Sm1 N2 76.22(10) . . ?
N3 Sm1 N2 110.88(11) . . ?
N1 Sm1 N2 80.90(10) . . ?
O1 Sm1 C30 145.67(11) . . ?
O2 Sm1 C30 104.74(11) . . ?
N3 Sm1 C30 97.46(12) . . ?
N1 Sm1 C30 79.69(11) . . ?
N2 Sm1 C30 29.56(10) . . ?
O1 Sm1 Si2 84.54(8) . . ?
O2 Sm1 Si2 133.72(8) . . ?
N3 Sm1 Si2 32.06(8) . . ?
N1 Sm1 Si2 118.68(7) . . ?
N2 Sm1 Si2 115.06(7) . . ?
C30 Sm1 Si2 89.48(9) . . ?
N3 Si1 C47 111.68(19) . . ?
N3 Si1 C48 112.9(2) . . ?
C47 Si1 C48 106.5(2) . . ?
N3 Si2 C50 116.9(2) . . ?
N3 Si2 C49 116.0(2) . . ?
C50 Si2 C49 107.5(2) . . ?
N3 Si2 Sm1 45.59(11) . . ?
C50 Si2 Sm1 115.05(17) . . ?
C49 Si2 Sm1 137.28(17) . . ?
C1 O1 Sm1 147.1(3) . . ?
C46 O2 Sm1 140.4(2) . . ?
C17 N1 C16 110.1(3) . . ?
C17 N1 C15 108.9(3) . . ?
C16 N1 C15 112.7(3) . . ?
C17 N1 Sm1 125.6(2) . . ?
C16 N1 Sm1 93.4(2) . . ?
C15 N1 Sm1 105.3(2) . . ?
C30 N2 C31 115.6(3) . . ?
C30 N2 C32 115.0(3) . . ?
C31 N2 C32 108.5(3) . . ?
C30 N2 Sm1 83.9(2) . . ?
C31 N2 Sm1 138.2(3) . . ?
C32 N2 Sm1 93.4(2) . . ?
Si2 N3 Si1 125.1(2) . . ?
Si2 N3 Sm1 102.34(16) . . ?
Si1 N3 Sm1 131.66(17) . . ?
O1 C1 C14 118.1(4) . . ?
O1 C1 C2 122.8(4) . . ?
C14 C1 C2 119.0(4) . . ?
C7 C2 C1 117.3(4) . . ?
C7 C2 C3 121.5(4) . . ?
C1 C2 C3 121.2(4) . . ?
C6 C3 C2 111.9(4) . . ?
C6 C3 C5 108.1(4) . . ?
C2 C3 C5 109.5(4) . . ?
C6 C3 C4 107.6(4) . . ?
C2 C3 C4 109.3(4) . . ?
C5 C3 C4 110.4(4) . . ?
C8 C7 C2 124.1(4) . . ?
C13 C8 C7 117.0(4) . . ?
C13 C8 C9 123.8(4) . . ?
C7 C8 C9 119.2(4) . . ?
C12 C9 C11 109.4(4) . . ?
C12 C9 C10 107.4(4) . . ?
C11 C9 C10 108.1(4) . . ?
C12 C9 C8 111.7(4) . . ?
C11 C9 C8 109.9(4) . . ?
C10 C9 C8 110.2(4) . . ?
C8 C13 C14 121.7(4) . . ?
C13 C14 C1 120.9(4) . . ?
C13 C14 C15 119.3(4) . . ?
C1 C14 C15 119.8(4) . . ?
C14 C15 N1 115.9(3) . . ?
C23 C17 C18 120.5(4) . . ?
C23 C17 N1 121.0(4) . . ?
C18 C17 N1 118.5(4) . . ?
C19 C18 C17 120.1(4) . . ?
C20 C19 C18 119.7(4) . . ?
C19 C20 C21 121.1(4) . . ?
C20 C21 C23 119.4(4) . . ?
C20 C21 C22 119.2(4) . . ?
C23 C21 C22 121.3(4) . . ?
C17 C23 C21 119.2(4) . . ?
C17 C23 C24 124.7(4) . . ?
C21 C23 C24 116.0(4) . . ?
C25 C24 C30 118.5(4) . . ?
C25 C24 C23 117.4(4) . . ?
C30 C24 C23 123.2(4) . . ?
C27 C25 C24 120.5(4) . . ?
C27 C25 C26 119.3(4) . . ?
C24 C25 C26 120.2(4) . . ?
C28 C27 C25 120.5(4) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 121.3(4) . . ?
C29 C30 C24 118.6(4) . . ?
C29 C30 N2 120.9(4) . . ?
C24 C30 N2 120.3(4) . . ?
C29 C30 Sm1 106.3(3) . . ?
C24 C30 Sm1 93.1(2) . . ?
N2 C30 Sm1 66.50(19) . . ?
C33 C32 N2 113.2(3) . . ?
C46 C33 C34 121.5(4) . . ?
C46 C33 C32 119.4(4) . . ?
C34 C33 C32 119.0(4) . . ?
C35 C34 C33 121.2(4) . . ?
C40 C35 C34 116.4(4) . . ?
C40 C35 C36 120.7(4) . . ?
C34 C35 C36 122.9(4) . . ?
C37 C36 C39 109.4(4) . . ?
C37 C36 C35 112.5(4) . . ?
C39 C36 C35 109.0(4) . . ?
C37 C36 C38 107.4(4) . . ?
C39 C36 C38 108.1(4) . . ?
C35 C36 C38 110.4(4) . . ?
C35 C40 C41 124.9(4) . . ?
C40 C41 C46 117.0(4) . . ?
C40 C41 C42 121.8(4) . . ?
C46 C41 C42 121.2(4) . . ?
C45 C42 C43 106.9(4) . . ?
C45 C42 C41 109.2(3) . . ?
C43 C42 C41 112.2(4) . . ?
C45 C42 C44 110.1(4) . . ?
C43 C42 C44 108.1(4) . . ?
C41 C42 C44 110.3(4) . . ?
O2 C46 C33 119.3(4) . . ?
O2 C46 C41 121.8(4) . . ?
C33 C46 C41 118.9(4) . . ?
C51 C52 C53 100.9(10) . . ?
C51A C52A C53 107.9(14) . . ?
C52A C53 C54 124.5(10) . . ?
C52A C53 C52 25.0(8) . . ?
C54 C53 C52 110.3(7) . . ?
C55 C54 C53 117.3(6) . . ?
C56 C55 C54 119.8(6) . . ?
C55 C56 C57 117.0(6) . . ?
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 O1 2.152(3) . ?
Sm1 O2 2.173(3) . ?
Sm1 N3 2.294(3) . ?
Sm1 N1 2.654(3) . ?
Sm1 N2 2.688(3) . ?
Sm1 C30 2.915(4) . ?
Sm1 Si2 3.1374(12) . ?
Si1 N3 1.705(3) . ?
Si1 C47 1.851(5) . ?
Si1 C48 1.863(5) . ?
Si2 N3 1.705(3) . ?
Si2 C50 1.860(5) . ?
Si2 C49 1.865(5) . ?
O1 C1 1.339(5) . ?
O2 C46 1.342(5) . ?
N1 C17 1.459(5) . ?
N1 C16 1.489(5) . ?
N1 C15 1.514(5) . ?
N2 C30 1.446(5) . ?
N2 C31 1.476(5) . ?
N2 C32 1.498(5) . ?
C1 C14 1.403(6) . ?
C1 C2 1.420(5) . ?
C2 C7 1.402(6) . ?
C2 C3 1.530(6) . ?
C3 C6 1.529(6) . ?
C3 C5 1.533(6) . ?
C3 C4 1.535(6) . ?
C7 C8 1.395(6) . ?
C8 C13 1.376(6) . ?
C8 C9 1.539(6) . ?
C9 C12 1.524(6) . ?
C9 C11 1.524(6) . ?
C9 C10 1.538(6) . ?
C13 C14 1.394(6) . ?
C14 C15 1.500(5) . ?
C17 C23 1.375(5) . ?
C17 C18 1.401(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.386(6) . ?
C21 C23 1.414(6) . ?
C21 C22 1.500(6) . ?
C23 C24 1.497(6) . ?
C24 C25 1.411(5) . ?
C24 C30 1.425(6) . ?
C25 C27 1.383(6) . ?
C25 C26 1.513(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.368(6) . ?
C29 C30 1.402(6) . ?
C32 C33 1.494(5) . ?
C33 C46 1.382(6) . ?
C33 C34 1.400(6) . ?
C34 C35 1.388(6) . ?
C35 C40 1.387(6) . ?
C35 C36 1.534(6) . ?
C36 C37 1.509(7) . ?
C36 C39 1.532(6) . ?
C36 C38 1.550(7) . ?
C40 C41 1.397(5) . ?
C41 C46 1.427(5) . ?
C41 C42 1.540(6) . ?
C42 C45 1.532(6) . ?
C42 C43 1.536(6) . ?
C42 C44 1.542(6) . ?
C51 C52 1.561(19) . ?
C52 C53 1.721(16) . ?
C51A C52A 1.42(2) . ?
C52A C53 1.456(18) . ?
C53 C54 1.485(9) . ?
C54 C55 1.471(9) . ?
C55 C56 1.460(9) . ?
C56 C57 1.484(9) . ?
