#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101720.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_4101720
loop_
_publ_author_name
'Evans, William J.'
'Montalvo, Elizabeth'
'Champagne, Timothy M.'
'Ziller, Joseph W.'
'DiPasquale, Antonio G.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Organolanthanide-based synthesis of 1,2,3-triazoles from nitriles and
 diazo compounds.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16
_journal_page_last               17
_journal_paper_doi               10.1021/ja077298e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         {(C5Me5)2Sm[\m-N(SiMe3)NC]}2
_chemical_formula_sum            'C48 H78 N4 Si2 Sm2'
_chemical_formula_weight         1068.02
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                69.775(2)
_cell_angle_beta                 81.002(2)
_cell_angle_gamma                83.535(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5887(10)
_cell_length_b                   14.3066(15)
_cell_length_c                   19.579(2)
_cell_measurement_temperature    143(2)
_cell_volume                     2484.3(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27605
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0213
_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)+(0.0234P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                9953
_reflns_number_total             11997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077298e-file007.cif
_cod_data_source_block
tmc61,_{(C5Me5)2Sm[\m-N(SiMe3)NC]}2,_1_[CCDC#659717]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101720
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 0.722566(10) 0.594405(7) 0.184004(5) 0.01180(3) Uani 1 1 d . . .
Sm2 Sm 0.770837(10) 0.915420(7) 0.312451(5) 0.01218(3) Uani 1 1 d . . .
Si1 Si 0.83976(6) 0.47021(4) 0.38208(3) 0.01822(12) Uani 1 1 d . . .
Si2 Si 0.67256(6) 1.04352(4) 0.11132(3) 0.01691(12) Uani 1 1 d . . .
N1 N 0.78782(19) 0.57192(13) 0.30759(9) 0.0171(4) Uani 1 1 d . . .
N2 N 0.77046(18) 0.65556(13) 0.32399(9) 0.0172(4) Uani 1 1 d . . .
N3 N 0.71124(18) 0.94085(13) 0.18849(9) 0.0166(4) Uani 1 1 d . . .
N4 N 0.71809(18) 0.85450(13) 0.17664(9) 0.0165(4) Uani 1 1 d . . .
C1 C 0.9673(2) 0.65028(16) 0.09148(11) 0.0168(4) Uani 1 1 d . . .
C2 C 0.8704(2) 0.64294(16) 0.04575(11) 0.0167(4) Uani 1 1 d . . .
C3 C 0.8444(2) 0.54085(16) 0.06486(11) 0.0182(4) Uani 1 1 d . . .
C4 C 0.9221(2) 0.48570(16) 0.12417(12) 0.0182(4) Uani 1 1 d . . .
C5 C 0.9993(2) 0.55299(16) 0.13982(11) 0.0176(4) Uani 1 1 d . . .
C6 C 1.0393(3) 0.74284(19) 0.08034(14) 0.0235(5) Uani 1 1 d . . .
H6A H 1.109(3) 0.7533(19) 0.0413(15) 0.031(7) Uiso 1 1 d . . .
H6B H 1.089(3) 0.740(2) 0.1181(16) 0.044(8) Uiso 1 1 d . . .
H6C H 0.978(3) 0.798(2) 0.0734(16) 0.048(9) Uiso 1 1 d . . .
C7 C 0.8165(3) 0.7291(2) -0.01541(13) 0.0268(5) Uani 1 1 d . . .
H7A H 0.762(3) 0.707(2) -0.0431(17) 0.051(9) Uiso 1 1 d . . .
H7B H 0.892(4) 0.768(2) -0.0513(18) 0.065(10) Uiso 1 1 d . . .
H7C H 0.762(4) 0.777(3) 0.0005(18) 0.065(11) Uiso 1 1 d . . .
C8 C 0.7768(3) 0.4943(2) 0.02136(14) 0.0259(5) Uani 1 1 d . . .
H8A H 0.716(3) 0.543(2) -0.0116(15) 0.039(8) Uiso 1 1 d . . .
H8B H 0.724(3) 0.440(2) 0.0523(16) 0.042(8) Uiso 1 1 d . . .
H8C H 0.843(3) 0.469(2) -0.0080(16) 0.044(8) Uiso 1 1 d . . .
C9 C 0.9364(3) 0.37354(19) 0.15495(17) 0.0296(6) Uani 1 1 d . . .
H9A H 0.994(4) 0.350(3) 0.188(2) 0.070(12) Uiso 1 1 d . . .
H9B H 0.967(3) 0.344(3) 0.1184(19) 0.064(10) Uiso 1 1 d . . .
H9C H 0.864(4) 0.347(2) 0.1764(18) 0.055(11) Uiso 1 1 d . . .
C10 C 1.1079(3) 0.5259(2) 0.19226(14) 0.0254(5) Uani 1 1 d . . .
H10A H 1.098(3) 0.461(2) 0.2269(15) 0.034(7) Uiso 1 1 d . . .
H10B H 1.110(3) 0.568(3) 0.2172(18) 0.057(10) Uiso 1 1 d . . .
H10C H 1.197(3) 0.522(2) 0.1715(16) 0.048(9) Uiso 1 1 d . . .
C11 C 0.4493(2) 0.66588(16) 0.17280(11) 0.0157(4) Uani 1 1 d . . .
C12 C 0.4718(2) 0.60010(16) 0.13131(11) 0.0170(4) Uani 1 1 d . . .
C13 C 0.4888(2) 0.50099(16) 0.18039(12) 0.0182(4) Uani 1 1 d . . .
C14 C 0.4760(2) 0.50532(16) 0.25262(12) 0.0179(4) Uani 1 1 d . . .
C15 C 0.4518(2) 0.60701(16) 0.24829(11) 0.0164(4) Uani 1 1 d . . .
C16 C 0.4143(2) 0.77594(17) 0.14183(13) 0.0204(5) Uani 1 1 d . . .
H16A H 0.478(3) 0.8056(19) 0.1002(14) 0.025(7) Uiso 1 1 d . . .
H16B H 0.410(3) 0.8081(19) 0.1756(14) 0.022(7) Uiso 1 1 d . . .
H16C H 0.321(3) 0.7896(18) 0.1252(14) 0.029(7) Uiso 1 1 d . . .
C17 C 0.4539(3) 0.6320(2) 0.05158(13) 0.0234(5) Uani 1 1 d . . .
H17A H 0.489(3) 0.582(2) 0.0319(16) 0.045(9) Uiso 1 1 d . . .
H17B H 0.503(3) 0.690(2) 0.0234(15) 0.030(7) Uiso 1 1 d . . .
H17C H 0.360(3) 0.646(2) 0.0444(15) 0.046(8) Uiso 1 1 d . . .
C18 C 0.4930(3) 0.40627(18) 0.16325(16) 0.0263(5) Uani 1 1 d . . .
H18A H 0.497(4) 0.414(2) 0.1143(19) 0.059(11) Uiso 1 1 d . . .
H18B H 0.411(3) 0.369(2) 0.1886(17) 0.056(9) Uiso 1 1 d . . .
H18C H 0.577(3) 0.3641(19) 0.1749(14) 0.027(7) Uiso 1 1 d . . .
C19 C 0.4674(3) 0.4173(2) 0.32196(15) 0.0286(6) Uani 1 1 d . . .
H19A H 0.504(3) 0.428(2) 0.3551(16) 0.039(9) Uiso 1 1 d . . .
H19B H 0.520(3) 0.362(2) 0.3152(16) 0.039(8) Uiso 1 1 d . . .
H19C H 0.378(4) 0.398(3) 0.3359(18) 0.067(11) Uiso 1 1 d . . .
C20 C 0.4265(3) 0.6430(2) 0.31275(13) 0.0230(5) Uani 1 1 d . . .
H20A H 0.336(3) 0.639(2) 0.3319(16) 0.051(9) Uiso 1 1 d . . .
H20B H 0.442(3) 0.707(3) 0.3010(17) 0.054(10) Uiso 1 1 d . . .
H20C H 0.481(3) 0.604(2) 0.3496(15) 0.034(7) Uiso 1 1 d . . .
C21 C 1.0372(2) 0.94462(16) 0.23652(11) 0.0162(4) Uani 1 1 d . . .
C22 C 1.0190(2) 1.01106(16) 0.27718(11) 0.0172(4) Uani 1 1 d . . .
C23 C 1.0150(2) 0.95260(16) 0.35285(11) 0.0183(4) Uani 1 1 d . . .
C24 C 1.0275(2) 0.85061(16) 0.35872(11) 0.0176(4) Uani 1 1 d . . .
C25 C 1.0422(2) 0.84527(16) 0.28685(11) 0.0157(4) Uani 1 1 d . . .
C26 C 1.0645(3) 0.97189(18) 0.15471(12) 0.0205(5) Uani 1 1 d . . .
H26A H 1.032(3) 1.031(2) 0.1332(14) 0.030(7) Uiso 1 1 d . . .
H26B H 1.023(3) 0.927(2) 0.1391(15) 0.035(8) Uiso 1 1 d . . .
H26C H 1.160(3) 0.970(2) 0.1401(14) 0.039(8) Uiso 1 1 d . . .
C27 C 1.0263(3) 1.12212(18) 0.24633(15) 0.0255(5) Uani 1 1 d . . .
H27A H 1.120(3) 1.142(2) 0.2492(17) 0.061(10) Uiso 1 1 d . . .
H27B H 0.964(3) 1.155(2) 0.2687(17) 0.045(9) Uiso 1 1 d . . .
H27C H 1.008(3) 1.147(2) 0.1990(18) 0.048(9) Uiso 1 1 d . . .
C28 C 1.0324(3) 0.9920(2) 0.41252(14) 0.0280(5) Uani 1 1 d . . .
H28A H 0.991(3) 0.950(2) 0.4598(18) 0.051(9) Uiso 1 1 d . . .
H28B H 0.991(3) 1.059(2) 0.4046(17) 0.051(9) Uiso 1 1 d . . .
H28C H 1.140(3) 0.992(2) 0.4135(16) 0.050(9) Uiso 1 1 d . . .
C29 C 1.0394(3) 0.7639(2) 0.42837(14) 0.0271(5) Uani 1 1 d . . .
H29A H 1.137(4) 0.737(3) 0.4304(18) 0.071(11) Uiso 1 1 d . . .
H29B H 0.999(4) 0.709(3) 0.430(2) 0.087(14) Uiso 1 1 d . . .
H29C H 1.005(4) 0.785(3) 0.4646(19) 0.057(11) Uiso 1 1 d . . .
C30 C 1.0708(2) 0.75311(17) 0.26589(13) 0.0201(4) Uani 1 1 d . . .
H30A H 1.163(3) 0.7490(17) 0.2434(13) 0.022(6) Uiso 1 1 d . . .
H30B H 1.008(3) 0.7497(18) 0.2351(13) 0.021(6) Uiso 1 1 d . . .
H30C H 1.061(3) 0.697(2) 0.3073(14) 0.027(7) Uiso 1 1 d . . .
C31 C 0.4870(2) 0.93717(17) 0.35495(12) 0.0197(4) Uani 1 1 d . . .
C32 C 0.5403(2) 1.03110(16) 0.34271(12) 0.0204(5) Uani 1 1 d . . .
C33 C 0.6281(2) 1.02038(16) 0.39727(12) 0.0205(5) Uani 1 1 d . . .
C34 C 0.6288(2) 0.91892(16) 0.44398(11) 0.0195(4) Uani 1 1 d . . .
C35 C 0.5425(2) 0.86787(16) 0.41802(11) 0.0189(4) Uani 1 1 d . . .
C36 C 0.3851(3) 0.9170(2) 0.31175(15) 0.0271(5) Uani 1 1 d . . .
H36A H 0.430(3) 0.897(2) 0.2708(16) 0.041(8) Uiso 1 1 d . . .
H36B H 0.323(3) 0.972(3) 0.2935(17) 0.054(10) Uiso 1 1 d . . .
H36C H 0.335(3) 0.864(2) 0.3408(16) 0.046(9) Uiso 1 1 d . . .
C37 C 0.4928(3) 1.1293(2) 0.28909(15) 0.0317(6) Uani 1 1 d . . .
H37A H 0.408(3) 1.159(2) 0.3089(16) 0.045(8) Uiso 1 1 d . . .
H37B H 0.473(3) 1.122(2) 0.2453(16) 0.043(8) Uiso 1 1 d . . .
H37C H 0.557(3) 1.178(2) 0.2789(17) 0.053(10) Uiso 1 1 d . . .
C38 C 0.6873(3) 1.1046(2) 0.41005(17) 0.0314(6) Uani 1 1 d . . .
H38A H 0.755(3) 1.142(2) 0.3694(15) 0.038(8) Uiso 1 1 d . . .
H38B H 0.734(4) 1.081(3) 0.4501(19) 0.060(11) Uiso 1 1 d . . .
H38C H 0.614(4) 1.154(3) 0.4142(17) 0.061(10) Uiso 1 1 d . . .
C39 C 0.6944(3) 0.8758(3) 0.51412(14) 0.0310(6) Uani 1 1 d . . .
H39A H 0.647(4) 0.899(3) 0.549(2) 0.078(12) Uiso 1 1 d . . .
H39B H 0.791(4) 0.893(2) 0.5105(17) 0.059(10) Uiso 1 1 d . . .
H39C H 0.700(4) 0.816(3) 0.532(2) 0.086(15) Uiso 1 1 d . . .
C40 C 0.5007(3) 0.76253(19) 0.45559(14) 0.0279(5) Uani 1 1 d . . .
H40A H 0.573(3) 0.723(2) 0.4805(15) 0.040(8) Uiso 1 1 d . . .
H40B H 0.476(3) 0.737(2) 0.4224(17) 0.045(9) Uiso 1 1 d . . .
H40C H 0.416(3) 0.756(2) 0.4903(17) 0.054(10) Uiso 1 1 d . . .
C41 C 0.7550(2) 0.73091(15) 0.33603(11) 0.0174(4) Uani 1 1 d . . .
C42 C 0.7261(2) 0.77668(16) 0.16874(11) 0.0167(4) Uani 1 1 d . . .
C43 C 1.0198(3) 0.4815(2) 0.40235(14) 0.0273(5) Uani 1 1 d . . .
H43A H 1.088(3) 0.493(2) 0.3614(15) 0.035(8) Uiso 1 1 d . . .
H43B H 1.052(3) 0.421(2) 0.4395(16) 0.044(8) Uiso 1 1 d . . .
H43C H 1.024(3) 0.535(2) 0.4183(13) 0.026(7) Uiso 1 1 d . . .
C44 C 0.8421(3) 0.3570(2) 0.35540(18) 0.0314(6) Uani 1 1 d . . .
H44A H 0.765(4) 0.352(3) 0.338(2) 0.075(13) Uiso 1 1 d . . .
H44B H 0.859(5) 0.301(4) 0.392(3) 0.103(16) Uiso 1 1 d . . .
H44C H 0.914(4) 0.351(3) 0.323(2) 0.080(13) Uiso 1 1 d . . .
C45 C 0.7112(3) 0.4651(2) 0.46534(14) 0.0285(5) Uani 1 1 d . . .
H45A H 0.699(4) 0.529(3) 0.4750(19) 0.073(12) Uiso 1 1 d . . .
H45B H 0.734(3) 0.411(2) 0.5106(17) 0.043(8) Uiso 1 1 d . . .
H45C H 0.621(3) 0.452(2) 0.4586(15) 0.038(8) Uiso 1 1 d . . .
C46 C 0.7322(3) 1.15508(18) 0.12409(15) 0.0262(5) Uani 1 1 d . . .
H46A H 0.715(3) 1.155(2) 0.1715(16) 0.034(8) Uiso 1 1 d . . .
H46B H 0.688(3) 1.217(3) 0.0993(18) 0.056(10) Uiso 1 1 d . . .
H46C H 0.830(3) 1.162(2) 0.1079(14) 0.035(7) Uiso 1 1 d . . .
C47 C 0.4799(3) 1.0595(2) 0.10217(15) 0.0284(5) Uani 1 1 d . . .
H47A H 0.446(3) 0.999(2) 0.0969(15) 0.041(8) Uiso 1 1 d . . .
H47B H 0.465(3) 1.117(2) 0.0604(17) 0.045(8) Uiso 1 1 d . . .
H47C H 0.425(3) 1.074(2) 0.1413(16) 0.039(8) Uiso 1 1 d . . .
C48 C 0.7684(3) 1.02379(19) 0.02659(13) 0.0264(5) Uani 1 1 d . . .
H48A H 0.866(3) 1.018(2) 0.0272(14) 0.028(7) Uiso 1 1 d . . .
H48B H 0.750(3) 1.080(2) -0.0149(17) 0.041(8) Uiso 1 1 d . . .
H48C H 0.736(3) 0.961(3) 0.0238(18) 0.065(11) Uiso 1 1 d . . .
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'
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
Cnt1 Sm1 N1 115.1 . . ?
Cnt1 Sm1 C42 101.7 . . ?
Cnt2 Sm1 N1 108.1 . . ?
Cnt2 Sm1 C42 101.1 . . ?
Cnt1 Sm1 Cnt2 133.1 . . ?
Cnt3 Sm2 N3 107.4 . . ?
Cnt3 Sm2 C41 99.5 . . ?
Cnt4 Sm2 N3 111.4 . . ?
Cnt4 Sm2 C41 103.1 . . ?
Cnt3 Sm2 Cnt4 136.0 . . ?
N1 Sm1 C42 82.34(6) . . ?
N1 Sm1 C4 106.10(6) . . ?
C42 Sm1 C4 126.59(7) . . ?
N1 Sm1 C11 111.31(6) . . ?
C42 Sm1 C11 75.68(6) . . ?
C4 Sm1 C11 138.93(6) . . ?
N1 Sm1 C15 84.75(6) . . ?
C42 Sm1 C15 85.91(7) . . ?
C4 Sm1 C15 146.31(7) . . ?
C11 Sm1 C15 30.48(6) . . ?
N1 Sm1 C5 88.82(6) . . ?
C42 Sm1 C5 100.62(7) . . ?
C4 Sm1 C5 30.20(6) . . ?
C11 Sm1 C5 158.49(6) . . ?
C15 Sm1 C5 170.16(6) . . ?
N1 Sm1 C1 103.68(6) . . ?
C42 Sm1 C1 76.95(7) . . ?
C4 Sm1 C1 49.67(6) . . ?
C11 Sm1 C1 131.52(6) . . ?
C15 Sm1 C1 159.53(6) . . ?
C5 Sm1 C1 30.07(6) . . ?
N1 Sm1 C14 88.34(6) . . ?
C42 Sm1 C14 116.09(7) . . ?
C4 Sm1 C14 116.77(7) . . ?
C11 Sm1 C14 49.86(6) . . ?
C15 Sm1 C14 30.19(6) . . ?
C5 Sm1 C14 142.41(6) . . ?
C1 Sm1 C14 163.71(7) . . ?
N1 Sm1 C12 134.02(6) . . ?
C42 Sm1 C12 99.13(6) . . ?
C4 Sm1 C12 109.06(7) . . ?
C11 Sm1 C12 30.17(6) . . ?
C15 Sm1 C12 49.90(6) . . ?
C5 Sm1 C12 134.81(6) . . ?
C1 Sm1 C12 121.55(6) . . ?
C14 Sm1 C12 49.49(6) . . ?
N1 Sm1 C2 133.65(6) . . ?
C42 Sm1 C2 85.91(6) . . ?
C4 Sm1 C2 49.73(6) . . ?
C11 Sm1 C2 108.78(6) . . ?
C15 Sm1 C2 138.91(6) . . ?
C5 Sm1 C2 49.73(6) . . ?
C1 Sm1 C2 30.04(6) . . ?
C14 Sm1 C2 136.34(6) . . ?
C12 Sm1 C2 92.05(6) . . ?
N1 Sm1 C3 135.82(6) . . ?
C42 Sm1 C3 115.70(7) . . ?
C4 Sm1 C3 30.23(6) . . ?
C11 Sm1 C3 112.19(6) . . ?
C15 Sm1 C3 133.64(6) . . ?
C5 Sm1 C3 49.74(6) . . ?
C1 Sm1 C3 49.45(6) . . ?
C14 Sm1 C3 114.28(6) . . ?
C12 Sm1 C3 85.07(6) . . ?
C2 Sm1 C3 29.89(6) . . ?
N1 Sm1 C13 116.95(6) . . ?
C42 Sm1 C13 125.33(6) . . ?
C4 Sm1 C13 98.11(7) . . ?
C11 Sm1 C13 49.75(6) . . ?
C15 Sm1 C13 49.82(7) . . ?
C5 Sm1 C13 128.30(7) . . ?
C1 Sm1 C13 134.80(6) . . ?
C14 Sm1 C13 29.98(6) . . ?
C12 Sm1 C13 29.91(6) . . ?
C2 Sm1 C13 106.38(6) . . ?
C3 Sm1 C13 86.31(6) . . ?
N3 Sm2 C41 85.81(6) . . ?
N3 Sm2 C24 125.62(6) . . ?
C41 Sm2 C24 81.98(7) . . ?
N3 Sm2 C25 95.36(6) . . ?
C41 Sm2 C25 75.16(7) . . ?
C24 Sm2 C25 30.33(6) . . ?
N3 Sm2 C32 92.53(6) . . ?
C41 Sm2 C32 121.23(7) . . ?
C24 Sm2 C32 138.25(7) . . ?
C25 Sm2 C32 162.37(7) . . ?
N3 Sm2 C33 121.57(6) . . ?
C41 Sm2 C33 125.57(7) . . ?
C24 Sm2 C33 108.26(7) . . ?
C25 Sm2 C33 136.34(7) . . ?
C32 Sm2 C33 30.16(6) . . ?
N3 Sm2 C34 136.97(6) . . ?
C41 Sm2 C34 96.92(7) . . ?
C24 Sm2 C34 97.15(7) . . ?
C25 Sm2 C34 126.96(6) . . ?
C32 Sm2 C34 49.64(6) . . ?
C33 Sm2 C34 30.22(6) . . ?
N3 Sm2 C31 87.30(6) . . ?
C41 Sm2 C31 91.22(7) . . ?
C24 Sm2 C31 145.39(6) . . ?
C25 Sm2 C31 165.85(7) . . ?
C32 Sm2 C31 30.17(7) . . ?
C33 Sm2 C31 50.00(7) . . ?
C34 Sm2 C31 49.82(7) . . ?
N3 Sm2 C35 112.42(6) . . ?
C41 Sm2 C35 77.15(7) . . ?
C24 Sm2 C35 115.90(6) . . ?
C25 Sm2 C35 138.80(6) . . ?
C32 Sm2 C35 49.62(6) . . ?
C33 Sm2 C35 49.79(7) . . ?
C34 Sm2 C35 29.99(6) . . ?
C31 Sm2 C35 30.21(6) . . ?
N3 Sm2 C21 81.49(6) . . ?
C41 Sm2 C21 100.76(7) . . ?
C24 Sm2 C21 49.81(6) . . ?
C25 Sm2 C21 30.20(6) . . ?
C32 Sm2 C21 137.11(6) . . ?
C33 Sm2 C21 127.16(7) . . ?
C34 Sm2 C21 138.83(6) . . ?
C31 Sm2 C21 162.88(6) . . ?
C35 Sm2 C21 165.51(6) . . ?
N3 Sm2 C23 129.34(6) . . ?
C41 Sm2 C23 111.79(7) . . ?
C24 Sm2 C23 30.09(6) . . ?
C25 Sm2 C23 49.71(7) . . ?
C32 Sm2 C23 113.79(7) . . ?
C33 Sm2 C23 87.12(7) . . ?
C34 Sm2 C23 89.47(7) . . ?
C31 Sm2 C23 136.24(6) . . ?
C35 Sm2 C23 117.64(6) . . ?
C21 Sm2 C23 49.43(6) . . ?
N3 Sm2 C22 100.60(6) . . ?
C41 Sm2 C22 124.81(7) . . ?
C24 Sm2 C22 49.80(6) . . ?
C25 Sm2 C22 49.75(6) . . ?
C32 Sm2 C22 113.23(7) . . ?
C33 Sm2 C22 97.39(7) . . ?
C34 Sm2 C22 112.14(7) . . ?
C31 Sm2 C22 143.34(7) . . ?
C35 Sm2 C22 142.13(7) . . ?
C21 Sm2 C22 29.90(6) . . ?
C23 Sm2 C22 30.02(6) . . ?
N1 Si1 C44 106.37(12) . . ?
N1 Si1 C43 112.13(10) . . ?
C44 Si1 C43 109.05(14) . . ?
N1 Si1 C45 108.77(10) . . ?
C44 Si1 C45 112.47(14) . . ?
C43 Si1 C45 108.11(13) . . ?
N3 Si2 C46 106.43(10) . . ?
N3 Si2 C48 109.61(10) . . ?
C46 Si2 C48 111.06(12) . . ?
N3 Si2 C47 111.72(10) . . ?
C46 Si2 C47 110.57(13) . . ?
C48 Si2 C47 107.49(13) . . ?
N2 N1 Si1 110.87(13) . . ?
N2 N1 Sm1 113.27(12) . . ?
Si1 N1 Sm1 135.66(9) . . ?
C41 N2 N1 177.8(2) . . ?
N4 N3 Si2 112.69(13) . . ?
N4 N3 Sm2 110.72(12) . . ?
Si2 N3 Sm2 136.47(9) . . ?
C42 N4 N3 177.4(2) . . ?
C5 C1 C2 108.17(19) . . ?
C5 C1 C6 126.8(2) . . ?
C2 C1 C6 124.3(2) . . ?
C5 C1 Sm1 74.30(12) . . ?
C2 C1 Sm1 75.14(12) . . ?
C6 C1 Sm1 124.46(15) . . ?
C3 C2 C1 108.04(18) . . ?
C3 C2 C7 127.3(2) . . ?
C1 C2 C7 124.5(2) . . ?
C3 C2 Sm1 75.31(12) . . ?
C1 C2 Sm1 74.82(12) . . ?
C7 C2 Sm1 119.59(15) . . ?
C2 C3 C4 107.60(18) . . ?
C2 C3 C8 127.0(2) . . ?
C4 C3 C8 124.0(2) . . ?
C2 C3 Sm1 74.80(12) . . ?
C4 C3 Sm1 73.21(12) . . ?
C8 C3 Sm1 128.16(15) . . ?
C5 C4 C3 108.38(18) . . ?
C5 C4 C9 126.6(2) . . ?
C3 C4 C9 124.3(2) . . ?
C5 C4 Sm1 75.50(12) . . ?
C3 C4 Sm1 76.56(12) . . ?
C9 C4 Sm1 122.04(16) . . ?
C4 C5 C1 107.77(19) . . ?
C4 C5 C10 126.4(2) . . ?
C1 C5 C10 125.5(2) . . ?
C4 C5 Sm1 74.29(12) . . ?
C1 C5 Sm1 75.63(12) . . ?
C10 C5 Sm1 121.04(15) . . ?
C12 C11 C15 107.89(18) . . ?
C12 C11 C16 124.65(19) . . ?
C15 C11 C16 127.2(2) . . ?
C12 C11 Sm1 75.95(12) . . ?
C15 C11 Sm1 74.77(11) . . ?
C16 C11 Sm1 120.17(14) . . ?
C13 C12 C11 108.32(18) . . ?
C13 C12 C17 127.3(2) . . ?
C11 C12 C17 123.59(19) . . ?
C13 C12 Sm1 75.58(12) . . ?
C11 C12 Sm1 73.89(11) . . ?
C17 C12 Sm1 124.73(14) . . ?
C12 C13 C14 107.79(19) . . ?
C12 C13 C18 127.2(2) . . ?
C14 C13 C18 124.2(2) . . ?
C12 C13 Sm1 74.51(12) . . ?
C14 C13 Sm1 74.42(12) . . ?
C18 C13 Sm1 125.26(15) . . ?
C15 C14 C13 108.35(18) . . ?
C15 C14 C19 125.5(2) . . ?
C13 C14 C19 125.5(2) . . ?
C15 C14 Sm1 73.94(12) . . ?
C13 C14 Sm1 75.60(12) . . ?
C19 C14 Sm1 123.56(15) . . ?
C14 C15 C11 107.65(19) . . ?
C14 C15 C20 125.03(19) . . ?
C11 C15 C20 127.2(2) . . ?
C14 C15 Sm1 75.86(12) . . ?
C11 C15 Sm1 74.75(11) . . ?
C20 C15 Sm1 117.81(14) . . ?
C22 C21 C25 108.20(18) . . ?
C22 C21 C26 126.77(19) . . ?
C25 C21 C26 124.6(2) . . ?
C22 C21 Sm2 75.40(12) . . ?
C25 C21 Sm2 73.84(12) . . ?
C26 C21 Sm2 122.45(14) . . ?
C21 C22 C23 107.72(18) . . ?
C21 C22 C27 126.3(2) . . ?
C23 C22 C27 125.3(2) . . ?
C21 C22 Sm2 74.70(12) . . ?
C23 C22 Sm2 74.70(12) . . ?
C27 C22 Sm2 123.86(15) . . ?
C24 C23 C22 108.13(18) . . ?
C24 C23 C28 125.4(2) . . ?
C22 C23 C28 124.7(2) . . ?
C24 C23 Sm2 73.54(12) . . ?
C22 C23 Sm2 75.27(12) . . ?
C28 C23 Sm2 129.02(16) . . ?
C23 C24 C25 108.12(18) . . ?
C23 C24 C29 125.5(2) . . ?
C25 C24 C29 126.1(2) . . ?
C23 C24 Sm2 76.38(12) . . ?
C25 C24 Sm2 75.13(11) . . ?
C29 C24 Sm2 119.83(15) . . ?
C24 C25 C21 107.80(19) . . ?
C24 C25 C30 126.92(19) . . ?
C21 C25 C30 125.08(19) . . ?
C24 C25 Sm2 74.54(12) . . ?
C21 C25 Sm2 75.95(12) . . ?
C30 C25 Sm2 119.60(14) . . ?
C32 C31 C35 107.21(19) . . ?
C32 C31 C36 125.9(2) . . ?
C35 C31 C36 126.8(2) . . ?
C32 C31 Sm2 74.53(12) . . ?
C35 C31 Sm2 74.91(12) . . ?
C36 C31 Sm2 118.89(15) . . ?
C33 C32 C31 108.79(19) . . ?
C33 C32 C37 124.8(2) . . ?
C31 C32 C37 125.7(2) . . ?
C33 C32 Sm2 75.04(12) . . ?
C31 C32 Sm2 75.30(12) . . ?
C37 C32 Sm2 123.81(15) . . ?
C32 C33 C34 107.44(19) . . ?
C32 C33 C38 125.2(2) . . ?
C34 C33 C38 126.6(2) . . ?
C32 C33 Sm2 74.80(12) . . ?
C34 C33 Sm2 75.09(12) . . ?
C38 C33 Sm2 123.79(16) . . ?
C35 C34 C33 108.21(19) . . ?
C35 C34 C39 125.3(2) . . ?
C33 C34 C39 126.1(2) . . ?
C35 C34 Sm2 75.08(12) . . ?
C33 C34 Sm2 74.69(12) . . ?
C39 C34 Sm2 122.11(16) . . ?
C34 C35 C31 108.35(19) . . ?
C34 C35 C40 126.0(2) . . ?
C31 C35 C40 125.2(2) . . ?
C34 C35 Sm2 74.93(12) . . ?
C31 C35 Sm2 74.88(12) . . ?
C40 C35 Sm2 122.33(15) . . ?
N2 C41 Sm2 157.90(17) . . ?
N4 C42 Sm1 166.31(17) . . ?
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 Cnt1 2.454 . ?
Sm1 Cnt2 2.453 . ?
Sm2 Cnt3 2.452 . ?
Sm2 Cnt4 2.449 . ?
Sm1 N1 2.4979(17) . ?
Sm1 C42 2.524(2) . ?
Sm1 C4 2.709(2) . ?
Sm1 C11 2.717(2) . ?
Sm1 C15 2.717(2) . ?
Sm1 C5 2.725(2) . ?
Sm1 C1 2.742(2) . ?
Sm1 C14 2.742(2) . ?
Sm1 C12 2.744(2) . ?
Sm1 C2 2.746(2) . ?
Sm1 C3 2.752(2) . ?
Sm1 C13 2.757(2) . ?
Sm2 N3 2.4749(17) . ?
Sm2 C41 2.536(2) . ?
Sm2 C24 2.709(2) . ?
Sm2 C25 2.717(2) . ?
Sm2 C32 2.724(2) . ?
Sm2 C33 2.727(2) . ?
Sm2 C34 2.732(2) . ?
Sm2 C31 2.734(2) . ?
Sm2 C35 2.734(2) . ?
Sm2 C21 2.744(2) . ?
Sm2 C23 2.746(2) . ?
Sm2 C22 2.753(2) . ?
Si1 N1 1.7576(18) . ?
Si1 C44 1.863(3) . ?
Si1 C43 1.867(3) . ?
Si1 C45 1.869(3) . ?
Si2 N3 1.7595(17) . ?
Si2 C46 1.861(3) . ?
Si2 C48 1.862(3) . ?
Si2 C47 1.864(3) . ?
N1 N2 1.329(2) . ?
N2 C41 1.170(3) . ?
N3 N4 1.327(2) . ?
N4 C42 1.168(3) . ?
C1 C5 1.418(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.496(3) . ?
C2 C3 1.418(3) . ?
C2 C7 1.500(3) . ?
C3 C4 1.425(3) . ?
C3 C8 1.501(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.505(3) . ?
C5 C10 1.502(3) . ?
C11 C12 1.421(3) . ?
C11 C15 1.428(3) . ?
C11 C16 1.498(3) . ?
C12 C13 1.420(3) . ?
C12 C17 1.499(3) . ?
C13 C14 1.422(3) . ?
C13 C18 1.500(3) . ?
C14 C15 1.422(3) . ?
C14 C19 1.498(3) . ?
C15 C20 1.498(3) . ?
C21 C22 1.418(3) . ?
C21 C25 1.423(3) . ?
C21 C26 1.499(3) . ?
C22 C23 1.424(3) . ?
C22 C27 1.497(3) . ?
C23 C24 1.416(3) . ?
C23 C28 1.499(3) . ?
C24 C25 1.420(3) . ?
C24 C29 1.503(3) . ?
C25 C30 1.496(3) . ?
C31 C32 1.420(3) . ?
C31 C35 1.425(3) . ?
C31 C36 1.499(3) . ?
C32 C33 1.418(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.423(3) . ?
C33 C38 1.498(3) . ?
C34 C35 1.415(3) . ?
C34 C39 1.503(3) . ?
C35 C40 1.500(3) . ?
