#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303387.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_4303387
loop_
_publ_author_name
'Shuang Yao'
'Hoi-Shan Chan'
'Chi-Keung Lam'
'Hung Kay Lee'
_publ_section_title
;
Synthesis, Structure, and Reaction Chemistry of Samarium(II), Europium(II),
and Ytterbium(II) Complexes of the Unsymmetrical Benzamidinate Ligand
[PhC(NSiMe3)(NC6H3Pri2-2,6)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9936
_journal_page_last               9946
_journal_paper_doi               10.1021/ic901327m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C107 H142 N8 Si4 Sm2 Te2'
_chemical_formula_weight         2208.55
_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                114.055(2)
_cell_angle_beta                 103.082(2)
_cell_angle_gamma                92.451(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7791(17)
_cell_length_b                   19.970(2)
_cell_length_c                   22.393(3)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     5417.2(11)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.383160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         6.829
_refine_diff_density_min         -3.124
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         18944
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0592
_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)+(0.1031P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                13719
_reflns_number_total             18944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901327m_si_002_08.cif
_cod_data_source_block           ys153
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               4303387
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 0.21721(3) 0.633941(17) 0.292175(16) 0.03037(11) Uani 1 1 d . . .
Sm2 Sm 0.24407(2) 0.326596(17) 0.200323(16) 0.02765(11) Uani 1 1 d . . .
Te1 Te 0.33585(4) 0.49209(3) 0.22768(3) 0.04782(16) Uani 1 1 d . . .
Te2 Te 0.12836(4) 0.47008(3) 0.27201(3) 0.05033(16) Uani 1 1 d . . .
Si1 Si 0.15206(17) 0.64275(13) 0.12429(10) 0.0475(5) Uani 1 1 d . . .
Si2 Si 0.27480(17) 0.70392(13) 0.48033(11) 0.0482(5) Uani 1 1 d . . .
Si3 Si 0.52865(17) 0.30949(14) 0.25971(11) 0.0516(6) Uani 1 1 d . . .
Si4 Si -0.02508(16) 0.25972(12) 0.10551(11) 0.0439(5) Uani 1 1 d . . .
N1 N 0.3532(4) 0.7247(3) 0.3040(3) 0.0346(13) Uani 1 1 d . . .
N2 N 0.2227(4) 0.6758(3) 0.2080(3) 0.0364(13) Uani 1 1 d . . .
N3 N 0.0684(4) 0.6898(3) 0.3181(3) 0.0432(14) Uani 1 1 d . . .
N4 N 0.2003(4) 0.6994(3) 0.4044(3) 0.0404(14) Uani 1 1 d . . .
N5 N 0.2946(4) 0.2582(3) 0.0996(3) 0.0335(12) Uani 1 1 d . . .
N6 N 0.4131(4) 0.2929(3) 0.2000(3) 0.0366(13) Uani 1 1 d . . .
N7 N 0.1922(4) 0.2513(3) 0.2518(3) 0.0359(13) Uani 1 1 d . . .
N8 N 0.0803(4) 0.2520(3) 0.1609(3) 0.0349(13) Uani 1 1 d . . .
C1 C 0.4428(5) 0.7764(4) 0.3492(3) 0.0359(16) Uani 1 1 d . . .
C2 C 0.4405(6) 0.8532(4) 0.3811(4) 0.051(2) Uani 1 1 d . . .
C3 C 0.5270(8) 0.8981(5) 0.4236(5) 0.076(3) Uani 1 1 d . . .
H3A H 0.5267 0.9490 0.4433 0.091 Uiso 1 1 calc R . .
C4 C 0.6165(8) 0.8716(5) 0.4390(5) 0.079(3) Uani 1 1 d . . .
H4A H 0.6739 0.9039 0.4698 0.095 Uiso 1 1 calc R . .
C5 C 0.6186(7) 0.7968(5) 0.4080(4) 0.066(2) Uani 1 1 d . . .
H5A H 0.6783 0.7784 0.4169 0.079 Uiso 1 1 calc R . .
C6 C 0.5316(6) 0.7483(4) 0.3631(3) 0.0419(17) Uani 1 1 d . . .
C7 C 0.5391(6) 0.6674(4) 0.3321(4) 0.053(2) Uani 1 1 d . . .
H7A H 0.4744 0.6407 0.2994 0.064 Uiso 1 1 calc R . .
C8 C 0.6199(8) 0.6506(7) 0.2959(6) 0.128(6) Uani 1 1 d . . .
H8A H 0.6080 0.6685 0.2615 0.192 Uiso 1 1 calc R . .
H8B H 0.6196 0.5979 0.2752 0.192 Uiso 1 1 calc R . .
H8C H 0.6843 0.6745 0.3277 0.192 Uiso 1 1 calc R . .
C9 C 0.5620(12) 0.6368(7) 0.3843(6) 0.127(5) Uani 1 1 d . . .
H9A H 0.5110 0.6455 0.4085 0.190 Uiso 1 1 calc R . .
H9B H 0.6266 0.6609 0.4157 0.190 Uiso 1 1 calc R . .
H9C H 0.5629 0.5844 0.3621 0.190 Uiso 1 1 calc R . .
C10 C 0.3470(7) 0.8876(4) 0.3729(4) 0.054(2) Uani 1 1 d . . .
H10A H 0.2963 0.8502 0.3337 0.065 Uiso 1 1 calc R . .
C11 C 0.3622(9) 0.9555(5) 0.3580(6) 0.097(4) Uani 1 1 d . . .
H11A H 0.3882 0.9418 0.3190 0.145 Uiso 1 1 calc R . .
H11B H 0.4091 0.9943 0.3965 0.145 Uiso 1 1 calc R . .
H11C H 0.2988 0.9726 0.3493 0.145 Uiso 1 1 calc R . .
C12 C 0.3042(8) 0.9081(5) 0.4340(5) 0.074(3) Uani 1 1 d . . .
H12A H 0.2941 0.8653 0.4426 0.111 Uiso 1 1 calc R . .
H12B H 0.2409 0.9253 0.4250 0.111 Uiso 1 1 calc R . .
H12C H 0.3506 0.9467 0.4731 0.111 Uiso 1 1 calc R . .
C13 C 0.3100(5) 0.7221(3) 0.2433(3) 0.0321(14) Uani 1 1 d . . .
C14 C 0.3543(6) 0.7682(4) 0.2143(3) 0.0424(18) Uani 1 1 d . . .
C15 C 0.4505(7) 0.7655(5) 0.2075(4) 0.063(2) Uani 1 1 d . . .
H15A H 0.4919 0.7384 0.2248 0.075 Uiso 1 1 calc R . .
C16 C 0.4866(9) 0.8032(7) 0.1748(5) 0.088(4) Uani 1 1 d . . .
H16A H 0.5504 0.7986 0.1677 0.106 Uiso 1 1 calc R . .
C17 C 0.4288(11) 0.8471(6) 0.1529(6) 0.097(4) Uani 1 1 d . . .
H17A H 0.4540 0.8736 0.1324 0.117 Uiso 1 1 calc R . .
C18 C 0.3349(11) 0.8516(6) 0.1612(5) 0.093(4) Uani 1 1 d . . .
H18A H 0.2955 0.8815 0.1466 0.111 Uiso 1 1 calc R . .
C19 C 0.2969(8) 0.8119(5) 0.1915(5) 0.065(2) Uani 1 1 d . . .
H19A H 0.2318 0.8149 0.1964 0.077 Uiso 1 1 calc R . .
C20 C 0.2212(8) 0.6399(6) 0.0616(4) 0.076(3) Uani 1 1 d . . .
H20A H 0.2762 0.6125 0.0647 0.114 Uiso 1 1 calc R . .
H20B H 0.2469 0.6896 0.0708 0.114 Uiso 1 1 calc R . .
H20C H 0.1763 0.6162 0.0167 0.114 Uiso 1 1 calc R . .
C21 C 0.1015(8) 0.5461(5) 0.1036(5) 0.087(3) Uani 1 1 d . . .
H21A H 0.1563 0.5185 0.1067 0.130 Uiso 1 1 calc R . .
H21B H 0.0577 0.5235 0.0584 0.130 Uiso 1 1 calc R . .
H21C H 0.0643 0.5464 0.1352 0.130 Uiso 1 1 calc R . .
C22 C 0.0452(7) 0.6957(6) 0.1182(5) 0.081(3) Uani 1 1 d . . .
H22A H 0.0709 0.7459 0.1290 0.122 Uiso 1 1 calc R . .
H22B H 0.0079 0.6955 0.1495 0.122 Uiso 1 1 calc R . .
H22C H 0.0017 0.6729 0.0728 0.122 Uiso 1 1 calc R . .
C23 C -0.0275(5) 0.7067(5) 0.2892(4) 0.0465(19) Uani 1 1 d . . .
C24 C -0.1062(6) 0.6473(5) 0.2467(4) 0.053(2) Uani 1 1 d . . .
C25 C -0.1975(7) 0.6634(6) 0.2168(5) 0.070(3) Uani 1 1 d . . .
H25A H -0.2500 0.6250 0.1882 0.083 Uiso 1 1 calc R . .
C26 C -0.2108(8) 0.7357(6) 0.2293(5) 0.079(3) Uani 1 1 d . . .
H26A H -0.2725 0.7459 0.2105 0.095 Uiso 1 1 calc R . .
C27 C -0.1327(8) 0.7919(6) 0.2693(5) 0.072(3) Uani 1 1 d . . .
H27A H -0.1421 0.8401 0.2763 0.086 Uiso 1 1 calc R . .
C28 C -0.0391(6) 0.7802(5) 0.3004(4) 0.055(2) Uani 1 1 d . . .
C29 C 0.0424(7) 0.8452(5) 0.3387(5) 0.066(2) Uani 1 1 d . . .
H29A H 0.0994 0.8299 0.3625 0.079 Uiso 1 1 calc R . .
C30 C 0.0777(9) 0.8692(7) 0.2903(6) 0.105(4) Uani 1 1 d . . .
H30A H 0.1000 0.8283 0.2582 0.157 Uiso 1 1 calc R . .
H30B H 0.1324 0.9096 0.3154 0.157 Uiso 1 1 calc R . .
H30C H 0.0231 0.8849 0.2667 0.157 Uiso 1 1 calc R . .
C31 C 0.0105(10) 0.9119(7) 0.3917(6) 0.116(5) Uani 1 1 d . . .
H31A H -0.0096 0.8974 0.4236 0.174 Uiso 1 1 calc R . .
H31B H -0.0450 0.9281 0.3693 0.174 Uiso 1 1 calc R . .
H31C H 0.0662 0.9516 0.4153 0.174 Uiso 1 1 calc R . .
C32 C -0.0992(7) 0.5677(5) 0.2337(6) 0.080(3) Uani 1 1 d . . .
H32A H -0.0298 0.5642 0.2541 0.096 Uiso 1 1 calc R . .
C33 C -0.1250(9) 0.5200(7) 0.1542(7) 0.128(6) Uani 1 1 d . . .
H33A H -0.0801 0.5394 0.1360 0.192 Uiso 1 1 calc R . .
H33B H -0.1933 0.5222 0.1338 0.192 Uiso 1 1 calc R . .
H33C H -0.1173 0.4694 0.1445 0.192 Uiso 1 1 calc R . .
C34 C -0.1699(8) 0.5369(6) 0.2624(6) 0.091(4) Uani 1 1 d . . .
H34A H -0.1527 0.5646 0.3108 0.136 Uiso 1 1 calc R . .
H34B H -0.1638 0.4857 0.2513 0.136 Uiso 1 1 calc R . .
H34C H -0.2380 0.5407 0.2433 0.136 Uiso 1 1 calc R . .
C35 C 0.1074(5) 0.7144(4) 0.3855(3) 0.0391(16) Uani 1 1 d . . .
C36 C 0.0506(6) 0.7536(4) 0.4358(4) 0.0465(19) Uani 1 1 d . . .
C37 C 0.0934(8) 0.8193(5) 0.4903(5) 0.068(3) Uani 1 1 d . . .
H37A H 0.1580 0.8400 0.4950 0.082 Uiso 1 1 calc R . .
C38 C 0.0439(10) 0.8564(6) 0.5389(5) 0.093(4) Uani 1 1 d . . .
H38A H 0.0734 0.9023 0.5744 0.111 Uiso 1 1 calc R . .
C39 C -0.0489(10) 0.8244(8) 0.5339(6) 0.096(4) Uani 1 1 d . . .
H39A H -0.0816 0.8470 0.5675 0.116 Uiso 1 1 calc R . .
C40 C -0.0937(8) 0.7589(7) 0.4792(5) 0.084(3) Uani 1 1 d . . .
H40A H -0.1582 0.7383 0.4749 0.100 Uiso 1 1 calc R . .
C41 C -0.0448(7) 0.7231(5) 0.4303(4) 0.061(2) Uani 1 1 d . . .
H41A H -0.0760 0.6784 0.3936 0.073 Uiso 1 1 calc R . .
C42 C 0.3787(7) 0.7829(6) 0.5196(5) 0.084(3) Uani 1 1 d . . .
H42A H 0.3516 0.8286 0.5347 0.126 Uiso 1 1 calc R . .
H42B H 0.4142 0.7810 0.4869 0.126 Uiso 1 1 calc R . .
H42C H 0.4242 0.7801 0.5576 0.126 Uiso 1 1 calc R . .
C43 C 0.2094(8) 0.7046(7) 0.5443(5) 0.095(4) Uani 1 1 d . . .
H43A H 0.1789 0.7487 0.5593 0.143 Uiso 1 1 calc R . .
H43B H 0.2572 0.7035 0.5823 0.143 Uiso 1 1 calc R . .
H43C H 0.1582 0.6618 0.5244 0.143 Uiso 1 1 calc R . .
C44 C 0.3312(9) 0.6155(6) 0.4550(6) 0.108(4) Uani 1 1 d . . .
H44A H 0.2783 0.5738 0.4342 0.163 Uiso 1 1 calc R . .
H44B H 0.3750 0.6145 0.4945 0.163 Uiso 1 1 calc R . .
H44C H 0.3691 0.6132 0.4233 0.163 Uiso 1 1 calc R . .
C45 C 0.4327(5) 0.4991(4) 0.1676(3) 0.0378(16) Uani 1 1 d . . .
C46 C 0.5035(5) 0.4530(4) 0.1562(4) 0.0442(18) Uani 1 1 d . . .
H46A H 0.5074 0.4172 0.1728 0.053 Uiso 1 1 calc R . .
C47 C 0.5704(6) 0.4597(5) 0.1195(4) 0.057(2) Uani 1 1 d . . .
H47A H 0.6201 0.4294 0.1130 0.068 Uiso 1 1 calc R . .
C48 C 0.5625(7) 0.5115(5) 0.0930(4) 0.062(2) Uani 1 1 d . . .
H48A H 0.6053 0.5151 0.0675 0.075 Uiso 1 1 calc R . .
C49 C 0.4913(7) 0.5572(5) 0.1046(4) 0.060(2) Uani 1 1 d . . .
H49A H 0.4870 0.5929 0.0878 0.072 Uiso 1 1 calc R . .
C50 C 0.4253(6) 0.5509(4) 0.1412(4) 0.0492(19) Uani 1 1 d . . .
H50A H 0.3761 0.5816 0.1479 0.059 Uiso 1 1 calc R . .
C51 C 0.2492(5) 0.2173(4) 0.0276(3) 0.0322(14) Uani 1 1 d . . .
C52 C 0.2035(5) 0.1434(4) 0.0006(4) 0.0415(17) Uani 1 1 d . . .
C53 C 0.1433(7) 0.1108(4) -0.0656(4) 0.056(2) Uani 1 1 d . . .
H53A H 0.1114 0.0621 -0.0834 0.068 Uiso 1 1 calc R . .
C54 C 0.1296(6) 0.1478(5) -0.1052(4) 0.059(2) Uani 1 1 d . . .
H54A H 0.0868 0.1252 -0.1489 0.071 Uiso 1 1 calc R . .
C55 C 0.1795(6) 0.2195(4) -0.0807(4) 0.0478(19) Uani 1 1 d . . .
H55A H 0.1720 0.2441 -0.1086 0.057 Uiso 1 1 calc R . .
C56 C 0.2410(5) 0.2549(4) -0.0141(3) 0.0381(16) Uani 1 1 d . . .
C57 C 0.2971(6) 0.3324(4) 0.0097(4) 0.0467(19) Uani 1 1 d . . .
H57A H 0.3392 0.3481 0.0561 0.056 Uiso 1 1 calc R . .
C58 C 0.3669(7) 0.3323(6) -0.0354(5) 0.080(3) Uani 1 1 d . . .
H58A H 0.4022 0.3815 -0.0192 0.120 Uiso 1 1 calc R . .
H58B H 0.3274 0.3161 -0.0814 0.120 Uiso 1 1 calc R . .
H58C H 0.4148 0.2991 -0.0337 0.120 Uiso 1 1 calc R . .
C59 C 0.2279(8) 0.3888(5) 0.0104(5) 0.073(3) Uani 1 1 d . . .
H59A H 0.1839 0.3894 0.0382 0.110 Uiso 1 1 calc R . .
H59B H 0.1885 0.3760 -0.0351 0.110 Uiso 1 1 calc R . .
H59C H 0.2672 0.4370 0.0284 0.110 Uiso 1 1 calc R . .
C60 C 0.2171(6) 0.0960(4) 0.0408(4) 0.0464(18) Uani 1 1 d . . .
H60A H 0.2596 0.1269 0.0867 0.056 Uiso 1 1 calc R . .
C61 C 0.2710(8) 0.0302(5) 0.0067(5) 0.075(3) Uani 1 1 d . . .
H61A H 0.2804 0.0013 0.0323 0.113 Uiso 1 1 calc R . .
H61B H 0.3354 0.0487 0.0051 0.113 Uiso 1 1 calc R . .
H61C H 0.2307 -0.0004 -0.0387 0.113 Uiso 1 1 calc R . .
C62 C 0.1190(7) 0.0664(5) 0.0462(5) 0.066(2) Uani 1 1 d . . .
H62A H 0.0850 0.1070 0.0674 0.099 Uiso 1 1 calc R . .
H62B H 0.1319 0.0389 0.0729 0.099 Uiso 1 1 calc R . .
H62C H 0.0774 0.0344 0.0016 0.099 Uiso 1 1 calc R . .
C63 C 0.3867(5) 0.2565(4) 0.1322(3) 0.0318(14) Uani 1 1 d . . .
C64 C 0.4605(5) 0.2158(4) 0.0946(3) 0.0400(17) Uani 1 1 d . . .
C65 C 0.4857(8) 0.1509(5) 0.0950(5) 0.073(3) Uani 1 1 d . . .
H65A H 0.4550 0.1287 0.1168 0.088 Uiso 1 1 calc R . .
C66 C 0.5581(9) 0.1175(7) 0.0624(7) 0.103(4) Uani 1 1 d . . .
H66A H 0.5761 0.0734 0.0631 0.123 Uiso 1 1 calc R . .
C67 C 0.6022(8) 0.1490(7) 0.0297(6) 0.090(3) Uani 1 1 d . . .
H67A H 0.6508 0.1272 0.0086 0.108 Uiso 1 1 calc R . .
C68 C 0.5747(8) 0.2119(6) 0.0284(5) 0.077(3) Uani 1 1 d . . .
H68A H 0.6041 0.2337 0.0058 0.092 Uiso 1 1 calc R . .
C69 C 0.5041(6) 0.2441(5) 0.0595(4) 0.058(2) Uani 1 1 d . . .
H69A H 0.4850 0.2870 0.0568 0.070 Uiso 1 1 calc R . .
C70 C 0.5140(9) 0.2540(6) 0.3074(5) 0.092(4) Uani 1 1 d . . .
H70A H 0.4553 0.2640 0.3240 0.138 Uiso 1 1 calc R . .
H70B H 0.5725 0.2671 0.3449 0.138 Uiso 1 1 calc R . .
H70C H 0.5066 0.2021 0.2778 0.138 Uiso 1 1 calc R . .
C71 C 0.6439(8) 0.2918(9) 0.2259(6) 0.139(6) Uani 1 1 d . . .
H71A H 0.6483 0.3196 0.2001 0.209 Uiso 1 1 calc R . .
H71B H 0.6385 0.2399 0.1973 0.209 Uiso 1 1 calc R . .
H71C H 0.7033 0.3070 0.2632 0.209 Uiso 1 1 calc R . .
C72 C 0.5572(8) 0.4095(5) 0.3205(5) 0.082(3) Uani 1 1 d . . .
H72A H 0.5652 0.4391 0.2967 0.123 Uiso 1 1 calc R . .
H72B H 0.6184 0.4181 0.3550 0.123 Uiso 1 1 calc R . .
H72C H 0.5028 0.4230 0.3412 0.123 Uiso 1 1 calc R . .
C73 C 0.2271(5) 0.2296(4) 0.3054(4) 0.0420(17) Uani 1 1 d . . .
C74 C 0.2364(6) 0.1551(5) 0.2911(4) 0.055(2) Uani 1 1 d . . .
C75 C 0.2797(8) 0.1392(6) 0.3456(5) 0.073(3) Uani 1 1 d . . .
H75A H 0.2862 0.0902 0.3371 0.088 Uiso 1 1 calc R . .
C76 C 0.3129(9) 0.1926(7) 0.4110(5) 0.085(3) Uani 1 1 d . . .
H76A H 0.3420 0.1801 0.4460 0.102 Uiso 1 1 calc R . .
C77 C 0.3027(8) 0.2639(6) 0.4241(5) 0.077(3) Uani 1 1 d . . .
H77A H 0.3248 0.3001 0.4686 0.093 Uiso 1 1 calc R . .
C78 C 0.2597(6) 0.2849(5) 0.3722(4) 0.050(2) Uani 1 1 d . . .
C79 C 0.2519(7) 0.3656(5) 0.3891(4) 0.061(2) Uani 1 1 d . . .
H79A H 0.1992 0.3661 0.3518 0.073 Uiso 1 1 calc R . .
C80 C 0.2201(10) 0.4071(7) 0.4532(5) 0.108(4) Uani 1 1 d . . .
H80A H 0.1578 0.3814 0.4507 0.163 Uiso 1 1 calc R . .
H80B H 0.2111 0.4563 0.4579 0.163 Uiso 1 1 calc R . .
H80C H 0.2712 0.4101 0.4917 0.163 Uiso 1 1 calc R . .
C81 C 0.3477(10) 0.4039(6) 0.3889(8) 0.119(5) Uani 1 1 d . . .
H81A H 0.3638 0.3767 0.3468 0.178 Uiso 1 1 calc R . .
H81B H 0.4015 0.4064 0.4258 0.178 Uiso 1 1 calc R . .
H81C H 0.3392 0.4532 0.3939 0.178 Uiso 1 1 calc R . .
C82 C 0.2057(7) 0.0929(5) 0.2196(4) 0.061(2) Uani 1 1 d . . .
H82A H 0.1711 0.1129 0.1886 0.073 Uiso 1 1 calc R . .
C83 C 0.2995(9) 0.0645(6) 0.1983(6) 0.093(3) Uani 1 1 d . . .
H83A H 0.3444 0.1050 0.2021 0.139 Uiso 1 1 calc R . .
H83B H 0.2800 0.0275 0.1521 0.139 Uiso 1 1 calc R . .
H83C H 0.3330 0.0432 0.2273 0.139 Uiso 1 1 calc R . .
C84 C 0.1341(9) 0.0272(6) 0.2129(6) 0.096(4) Uani 1 1 d . . .
H84A H 0.0748 0.0445 0.2260 0.143 Uiso 1 1 calc R . .
H84B H 0.1677 0.0059 0.2419 0.143 Uiso 1 1 calc R . .
H84C H 0.1153 -0.0096 0.1667 0.143 Uiso 1 1 calc R . .
C85 C 0.0977(5) 0.2333(4) 0.2133(3) 0.0365(16) Uani 1 1 d . . .
C86 C 0.0143(5) 0.1969(4) 0.2279(4) 0.0408(17) Uani 1 1 d . . .
C87 C -0.0554(7) 0.1398(5) 0.1769(4) 0.062(2) Uani 1 1 d . . .
H87A H -0.0509 0.1224 0.1324 0.074 Uiso 1 1 calc R . .
C88 C -0.1341(8) 0.1076(6) 0.1920(6) 0.089(4) Uani 1 1 d . . .
H88A H -0.1800 0.0678 0.1573 0.107 Uiso 1 1 calc R . .
C89 C -0.1440(8) 0.1335(6) 0.2561(5) 0.080(3) Uani 1 1 d . . .
H89A H -0.1967 0.1121 0.2652 0.097 Uiso 1 1 calc R . .
C90 C -0.0754(7) 0.1919(6) 0.3075(5) 0.069(3) Uani 1 1 d . . .
H90A H -0.0828 0.2109 0.3514 0.083 Uiso 1 1 calc R . .
C91 C 0.0058(6) 0.2229(5) 0.2938(4) 0.052(2) Uani 1 1 d . . .
H91A H 0.0537 0.2607 0.3289 0.062 Uiso 1 1 calc R . .
C92 C -0.0823(7) 0.1725(5) 0.0263(4) 0.074(3) Uani 1 1 d . . .
H92A H -0.0310 0.1529 0.0042 0.112 Uiso 1 1 calc R . .
H92B H -0.1337 0.1835 -0.0038 0.112 Uiso 1 1 calc R . .
H92C H -0.1115 0.1365 0.0380 0.112 Uiso 1 1 calc R . .
C93 C -0.1285(7) 0.2957(6) 0.1454(5) 0.083(3) Uani 1 1 d . . .
H93A H -0.1012 0.3395 0.1869 0.124 Uiso 1 1 calc R . .
H93B H -0.1597 0.2586 0.1548 0.124 Uiso 1 1 calc R . .
H93C H -0.1778 0.3077 0.1149 0.124 Uiso 1 1 calc R . .
C94 C 0.0265(7) 0.3239(5) 0.0750(5) 0.069(3) Uani 1 1 d . . .
H94A H 0.0582 0.3699 0.1130 0.104 Uiso 1 1 calc R . .
H94B H -0.0273 0.3329 0.0448 0.104 Uiso 1 1 calc R . .
H94C H 0.0752 0.3018 0.0513 0.104 Uiso 1 1 calc R . .
C95 C 0.0388(6) 0.4696(4) 0.3380(4) 0.0400(17) Uani 1 1 d . . .
C96 C -0.0170(6) 0.4049(4) 0.3261(4) 0.052(2) Uani 1 1 d . . .
H96A H -0.0115 0.3608 0.2912 0.063 Uiso 1 1 calc R . .
C97 C -0.0813(7) 0.4042(5) 0.3649(5) 0.066(3) Uani 1 1 d . . .
H97A H -0.1177 0.3596 0.3568 0.079 Uiso 1 1 calc R . .
C98 C -0.0916(7) 0.4694(6) 0.4155(5) 0.071(3) Uani 1 1 d . . .
H98A H -0.1375 0.4701 0.4405 0.086 Uiso 1 1 calc R . .
C99 C -0.0332(7) 0.5331(5) 0.4285(5) 0.064(2) Uani 1 1 d . . .
H99A H -0.0370 0.5771 0.4642 0.077 Uiso 1 1 calc R . .
C100 C 0.0312(6) 0.5341(5) 0.3902(4) 0.053(2) Uani 1 1 d . . .
H10B H 0.0696 0.5784 0.3996 0.063 Uiso 1 1 calc R . .
C101 C 0.6580(11) -0.0086(9) 0.2806(9) 0.245(15) Uani 1 1 d D . .
C102 C 0.5930(12) 0.0407(8) 0.2812(10) 0.209(15) Uani 1 1 d D . .
H102 H 0.5654 0.0720 0.3147 0.251 Uiso 1 1 calc R . .
C103 C 0.5825(11) 0.0282(9) 0.2151(11) 0.187(12) Uani 1 1 d D . .
H103 H 0.5385 0.0588 0.2055 0.225 Uiso 1 1 calc R . .
C104 C 0.6117(15) -0.0120(12) 0.1572(9) 0.224(13) Uani 1 1 d D . .
H104 H 0.5953 -0.0132 0.1141 0.269 Uiso 1 1 calc R . .
C105 C 0.6728(11) -0.0493(8) 0.1853(12) 0.31(3) Uani 1 1 d D . .
H105 H 0.7011 -0.0806 0.1522 0.366 Uiso 1 1 calc R . .
C106 C 0.7089(10) -0.0589(8) 0.2430(15) 0.28(2) Uani 1 1 d D . .
H106 H 0.7529 -0.0892 0.2529 0.335 Uiso 1 1 calc R . .
C107 C 0.687(2) -0.0090(17) 0.3500(11) 0.35(3) Uani 1 1 d D . .
H10C H 0.6524 0.0250 0.3791 0.532 Uiso 1 1 calc R . .
H10D H 0.7584 0.0057 0.3693 0.532 Uiso 1 1 calc R . .
H10E H 0.6683 -0.0581 0.3455 0.532 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
N2 Sm1 N4 130.31(19) . . ?
N2 Sm1 N1 56.58(19) . . ?
N4 Sm1 N1 95.32(19) . . ?
N2 Sm1 N3 94.7(2) . . ?
N4 Sm1 N3 56.0(2) . . ?
N1 Sm1 N3 112.3(2) . . ?
N2 Sm1 C13 28.35(18) . . ?
N4 Sm1 C13 114.69(19) . . ?
N1 Sm1 C13 28.23(18) . . ?
N3 Sm1 C13 105.1(2) . . ?
N2 Sm1 C35 114.7(2) . . ?
N4 Sm1 C35 27.9(2) . . ?
N1 Sm1 C35 105.80(19) . . ?
N3 Sm1 C35 28.12(19) . . ?
C13 Sm1 C35 112.93(19) . . ?
N2 Sm1 Te2 128.49(13) . . ?
N4 Sm1 Te2 96.08(14) . . ?
N1 Sm1 Te2 152.20(13) . . ?
N3 Sm1 Te2 95.04(15) . . ?
C13 Sm1 Te2 148.98(13) . . ?
C35 Sm1 Te2 95.97(14) . . ?
N2 Sm1 Te1 93.91(14) . . ?
N4 Sm1 Te1 130.97(14) . . ?
N1 Sm1 Te1 93.30(13) . . ?
N3 Sm1 Te1 153.48(15) . . ?
C13 Sm1 Te1 94.23(13) . . ?
C35 Sm1 Te1 151.04(14) . . ?
Te2 Sm1 Te1 60.374(15) . . ?
N5 Sm2 N7 113.86(19) . . ?
N5 Sm2 N8 95.04(18) . . ?
N7 Sm2 N8 56.02(18) . . ?
N5 Sm2 N6 55.97(18) . . ?
N7 Sm2 N6 98.10(19) . . ?
N8 Sm2 N6 131.84(19) . . ?
N5 Sm2 C63 27.77(18) . . ?
N7 Sm2 C63 107.21(18) . . ?
N8 Sm2 C63 114.50(19) . . ?
N6 Sm2 C63 28.22(18) . . ?
N5 Sm2 C85 108.98(19) . . ?
N7 Sm2 C85 27.94(19) . . ?
N8 Sm2 C85 28.36(19) . . ?
N6 Sm2 C85 119.33(19) . . ?
C63 Sm2 C85 116.58(18) . . ?
N5 Sm2 Te1 98.24(13) . . ?
N7 Sm2 Te1 144.88(13) . . ?
N8 Sm2 Te1 137.62(13) . . ?
N6 Sm2 Te1 87.97(13) . . ?
C63 Sm2 Te1 94.41(13) . . ?
C85 Sm2 Te1 149.01(13) . . ?
N5 Sm2 Te2 142.91(13) . . ?
N7 Sm2 Te2 97.28(13) . . ?
N8 Sm2 Te2 85.75(13) . . ?
N6 Sm2 Te2 141.29(13) . . ?
C63 Sm2 Te2 154.21(13) . . ?
C85 Sm2 Te2 88.92(13) . . ?
Te1 Sm2 Te2 60.150(15) . . ?
C45 Te1 Sm2 116.64(19) . . ?
C45 Te1 Sm1 118.26(19) . . ?
Sm2 Te1 Sm1 120.343(17) . . ?
C95 Te2 Sm1 115.17(19) . . ?
C95 Te2 Sm2 121.60(19) . . ?
Sm1 Te2 Sm2 119.016(18) . . ?
N2 Si1 C20 116.7(4) . . ?
N2 Si1 C21 103.0(4) . . ?
C20 Si1 C21 108.1(5) . . ?
N2 Si1 C22 110.1(4) . . ?
C20 Si1 C22 109.6(5) . . ?
C21 Si1 C22 109.0(5) . . ?
N4 Si2 C42 111.0(4) . . ?
N4 Si2 C43 117.0(4) . . ?
C42 Si2 C43 109.8(5) . . ?
N4 Si2 C44 104.6(4) . . ?
C42 Si2 C44 108.2(5) . . ?
C43 Si2 C44 105.6(6) . . ?
N6 Si3 C70 107.1(4) . . ?
N6 Si3 C72 109.4(4) . . ?
C70 Si3 C72 108.4(5) . . ?
N6 Si3 C71 116.6(4) . . ?
C70 Si3 C71 111.2(7) . . ?
C72 Si3 C71 103.9(6) . . ?
N8 Si4 C94 103.4(4) . . ?
N8 Si4 C93 114.1(4) . . ?
C94 Si4 C93 111.5(5) . . ?
N8 Si4 C92 115.4(4) . . ?
C94 Si4 C92 104.5(4) . . ?
C93 Si4 C92 107.5(5) . . ?
C13 N1 C1 122.1(5) . . ?
C13 N1 Sm1 91.8(4) . . ?
C1 N1 Sm1 145.7(4) . . ?
C13 N2 Si1 132.9(5) . . ?
C13 N2 Sm1 94.9(4) . . ?
Si1 N2 Sm1 131.0(3) . . ?
C35 N3 C23 122.5(6) . . ?
C35 N3 Sm1 92.9(4) . . ?
C23 N3 Sm1 144.4(4) . . ?
C35 N4 Si2 133.9(5) . . ?
C35 N4 Sm1 95.8(4) . . ?
Si2 N4 Sm1 128.8(3) . . ?
C63 N5 C51 125.7(5) . . ?
C63 N5 Sm2 94.8(4) . . ?
C51 N5 Sm2 138.6(4) . . ?
C63 N6 Si3 131.0(5) . . ?
C63 N6 Sm2 91.7(4) . . ?
Si3 N6 Sm2 137.3(3) . . ?
C85 N7 C73 123.6(6) . . ?
C85 N7 Sm2 94.0(4) . . ?
C73 N7 Sm2 142.2(4) . . ?
C85 N8 Si4 136.4(5) . . ?
C85 N8 Sm2 93.2(4) . . ?
Si4 N8 Sm2 125.6(3) . . ?
C6 C1 C2 120.2(6) . . ?
C6 C1 N1 118.3(6) . . ?
C2 C1 N1 121.5(7) . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 C10 118.2(8) . . ?
C1 C2 C10 123.7(7) . . ?
C2 C3 C4 123.0(9) . . ?
C5 C4 C3 118.8(8) . . ?
C4 C5 C6 120.4(9) . . ?
C1 C6 C5 119.5(7) . . ?
C1 C6 C7 123.1(6) . . ?
C5 C6 C7 117.4(8) . . ?
C8 C7 C6 112.7(8) . . ?
C8 C7 C9 106.4(10) . . ?
C6 C7 C9 112.3(8) . . ?
C2 C10 C12 112.0(7) . . ?
C2 C10 C11 112.9(8) . . ?
C12 C10 C11 110.0(8) . . ?
N1 C13 N2 116.7(6) . . ?
N1 C13 C14 123.0(6) . . ?
N2 C13 C14 120.2(6) . . ?
N1 C13 Sm1 59.9(3) . . ?
N2 C13 Sm1 56.8(3) . . ?
C14 C13 Sm1 176.9(5) . . ?
C15 C14 C19 118.5(7) . . ?
C15 C14 C13 121.3(7) . . ?
C19 C14 C13 120.2(7) . . ?
C14 C15 C16 120.2(10) . . ?
C17 C16 C15 120.5(11) . . ?
C18 C17 C16 119.5(10) . . ?
C17 C18 C19 120.4(11) . . ?
C14 C19 C18 120.9(10) . . ?
C28 C23 C24 121.2(7) . . ?
C28 C23 N3 120.4(7) . . ?
C24 C23 N3 118.3(7) . . ?
C25 C24 C23 118.2(8) . . ?
C25 C24 C32 118.0(8) . . ?
C23 C24 C32 123.8(8) . . ?
C26 C25 C24 121.0(9) . . ?
C27 C26 C25 119.5(9) . . ?
C26 C27 C28 122.9(9) . . ?
C27 C28 C23 117.2(8) . . ?
C27 C28 C29 117.7(8) . . ?
C23 C28 C29 125.0(7) . . ?
C28 C29 C30 110.2(8) . . ?
C28 C29 C31 113.2(9) . . ?
C30 C29 C31 109.1(9) . . ?
C24 C32 C34 113.2(8) . . ?
C24 C32 C33 107.7(10) . . ?
C34 C32 C33 109.4(9) . . ?
N4 C35 N3 115.3(6) . . ?
N4 C35 C36 122.0(6) . . ?
N3 C35 C36 122.7(6) . . ?
N4 C35 Sm1 56.3(3) . . ?
N3 C35 Sm1 59.0(3) . . ?
C36 C35 Sm1 177.1(5) . . ?
C37 C36 C41 118.0(8) . . ?
C37 C36 C35 120.7(8) . . ?
C41 C36 C35 121.2(7) . . ?
C36 C37 C38 122.3(10) . . ?
C39 C38 C37 118.9(10) . . ?
C38 C39 C40 119.6(9) . . ?
C39 C40 C41 121.0(11) . . ?
C40 C41 C36 120.0(10) . . ?
C46 C45 C50 119.8(7) . . ?
C46 C45 Te1 119.7(5) . . ?
C50 C45 Te1 120.5(5) . . ?
C45 C46 C47 120.0(7) . . ?
C48 C47 C46 119.9(8) . . ?
C49 C48 C47 119.6(8) . . ?
C48 C49 C50 120.6(8) . . ?
C45 C50 C49 120.1(8) . . ?
C52 C51 C56 119.9(6) . . ?
C52 C51 N5 120.5(6) . . ?
C56 C51 N5 119.2(6) . . ?
C53 C52 C51 118.8(7) . . ?
C53 C52 C60 118.0(7) . . ?
C51 C52 C60 123.2(6) . . ?
C54 C53 C52 121.8(8) . . ?
C53 C54 C55 120.2(7) . . ?
C54 C55 C56 120.1(7) . . ?
C55 C56 C51 119.0(7) . . ?
C55 C56 C57 118.1(6) . . ?
C51 C56 C57 122.9(6) . . ?
C59 C57 C56 113.2(7) . . ?
C59 C57 C58 108.6(7) . . ?
C56 C57 C58 110.8(7) . . ?
C62 C60 C52 112.8(7) . . ?
C62 C60 C61 108.9(7) . . ?
C52 C60 C61 109.8(6) . . ?
N5 C63 N6 117.4(6) . . ?
N5 C63 C64 121.6(6) . . ?
N6 C63 C64 121.0(6) . . ?
N5 C63 Sm2 57.4(3) . . ?
N6 C63 Sm2 60.1(3) . . ?
C64 C63 Sm2 177.6(5) . . ?
C69 C64 C65 117.8(7) . . ?
C69 C64 C63 120.3(7) . . ?
C65 C64 C63 121.9(7) . . ?
C64 C65 C66 119.6(10) . . ?
C67 C66 C65 120.5(10) . . ?
C68 C67 C66 119.2(9) . . ?
C67 C68 C69 120.5(10) . . ?
C68 C69 C64 122.4(9) . . ?
C78 C73 C74 120.6(7) . . ?
C78 C73 N7 118.5(6) . . ?
C74 C73 N7 120.7(7) . . ?
C75 C74 C73 117.4(8) . . ?
C75 C74 C82 119.4(8) . . ?
C73 C74 C82 123.2(7) . . ?
C76 C75 C74 122.7(9) . . ?
C77 C76 C75 119.1(8) . . ?
C76 C77 C78 121.9(9) . . ?
C73 C78 C77 118.2(8) . . ?
C73 C78 C79 121.8(7) . . ?
C77 C78 C79 119.9(8) . . ?
C81 C79 C80 112.3(10) . . ?
C81 C79 C78 109.9(8) . . ?
C80 C79 C78 115.0(8) . . ?
C74 C82 C83 109.8(8) . . ?
C74 C82 C84 112.8(8) . . ?
C83 C82 C84 108.8(8) . . ?
N7 C85 N8 115.7(6) . . ?
N7 C85 C86 122.8(6) . . ?
N8 C85 C86 121.5(6) . . ?
N7 C85 Sm2 58.1(3) . . ?
N8 C85 Sm2 58.4(3) . . ?
C86 C85 Sm2 169.4(5) . . ?
C87 C86 C91 119.4(7) . . ?
C87 C86 C85 121.0(6) . . ?
C91 C86 C85 119.6(7) . . ?
C86 C87 C88 119.8(8) . . ?
C89 C88 C87 121.1(9) . . ?
C88 C89 C90 119.4(8) . . ?
C89 C90 C91 120.1(8) . . ?
C86 C91 C90 120.0(8) . . ?
C96 C95 C100 118.9(7) . . ?
C96 C95 Te2 120.0(5) . . ?
C100 C95 Te2 120.9(5) . . ?
C95 C96 C97 121.1(8) . . ?
C98 C97 C96 119.8(8) . . ?
C99 C98 C97 118.6(8) . . ?
C98 C99 C100 121.8(8) . . ?
C95 C100 C99 119.7(8) . . ?
C102 C101 C106 145.7(16) . . ?
C102 C101 C107 109(2) . . ?
C106 C101 C107 105(2) . . ?
C102 C101 C103 42.8(8) . . ?
C106 C101 C103 102.9(9) . . ?
C107 C101 C103 152(2) . . ?
C102 C101 C105 103.1(9) . . ?
C106 C101 C105 42.6(8) . . ?
C107 C101 C105 148(2) . . ?
C103 C101 C105 60.4(4) . . ?
C101 C102 C103 94.9(15) . . ?
C102 C103 C104 144.5(16) . . ?
C102 C103 C101 42.4(8) . . ?
C104 C103 C101 102.1(9) . . ?
C102 C103 C105 102.3(9) . . ?
C104 C103 C105 42.2(8) . . ?
C101 C103 C105 60.0(4) . . ?
C105 C104 C103 95.0(15) . . ?
C104 C105 C106 144.7(15) . . ?
C104 C105 C101 102.5(8) . . ?
C106 C105 C101 42.2(8) . . ?
C104 C105 C103 42.8(8) . . ?
C106 C105 C103 101.9(9) . . ?
C101 C105 C103 59.7(4) . . ?
C101 C106 C105 95.2(15) . . ?
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 N2 2.367(5) . ?
Sm1 N4 2.386(6) . ?
Sm1 N1 2.441(5) . ?
Sm1 N3 2.448(6) . ?
Sm1 C13 2.819(6) . ?
Sm1 C35 2.853(7) . ?
Sm1 Te2 3.2579(7) . ?
Sm1 Te1 3.3035(6) . ?
Sm2 N5 2.391(5) . ?
Sm2 N7 2.407(5) . ?
Sm2 N8 2.414(5) . ?
Sm2 N6 2.453(5) . ?
Sm2 C63 2.828(6) . ?
Sm2 C85 2.830(7) . ?
Sm2 Te1 3.2463(6) . ?
Sm2 Te2 3.3360(6) . ?
Te1 C45 2.136(6) . ?
Te2 C95 2.132(6) . ?
Si1 N2 1.734(6) . ?
Si1 C20 1.851(9) . ?
Si1 C21 1.853(10) . ?
Si1 C22 1.861(9) . ?
Si2 N4 1.740(6) . ?
Si2 C42 1.848(10) . ?
Si2 C43 1.853(10) . ?
Si2 C44 1.882(10) . ?
Si3 N6 1.750(6) . ?
Si3 C70 1.858(10) . ?
Si3 C72 1.864(10) . ?
Si3 C71 1.896(11) . ?
Si4 N8 1.740(6) . ?
Si4 C94 1.863(9) . ?
Si4 C93 1.867(9) . ?
Si4 C92 1.880(9) . ?
N1 C13 1.334(8) . ?
N1 C1 1.445(8) . ?
N2 C13 1.344(8) . ?
N3 C35 1.347(9) . ?
N3 C23 1.452(9) . ?
N4 C35 1.341(9) . ?
N5 C63 1.323(8) . ?
N5 C51 1.443(8) . ?
N6 C63 1.338(8) . ?
N7 C85 1.329(9) . ?
N7 C73 1.429(8) . ?
N8 C85 1.346(8) . ?
C1 C6 1.392(10) . ?
C1 C2 1.409(10) . ?
C2 C3 1.353(12) . ?
C2 C10 1.494(11) . ?
C3 C4 1.390(14) . ?
C4 C5 1.370(13) . ?
C5 C6 1.395(10) . ?
C6 C7 1.495(10) . ?
C7 C8 1.494(13) . ?
C7 C9 1.508(13) . ?
C10 C12 1.523(12) . ?
C10 C11 1.539(12) . ?
C13 C14 1.502(9) . ?
C14 C15 1.370(11) . ?
C14 C19 1.375(11) . ?
C15 C16 1.390(12) . ?
C16 C17 1.369(17) . ?
C17 C18 1.349(17) . ?
C18 C19 1.387(13) . ?
C23 C28 1.406(11) . ?
C23 C24 1.412(11) . ?
C24 C25 1.402(12) . ?
C24 C32 1.506(13) . ?
C25 C26 1.382(14) . ?
C26 C27 1.365(14) . ?
C27 C28 1.397(12) . ?
C28 C29 1.488(13) . ?
C29 C30 1.510(13) . ?
C29 C31 1.541(13) . ?
C32 C34 1.515(14) . ?
C32 C33 1.584(15) . ?
C35 C36 1.492(10) . ?
C36 C37 1.365(11) . ?
C36 C41 1.383(12) . ?
C37 C38 1.386(13) . ?
C38 C39 1.365(16) . ?
C39 C40 1.369(16) . ?
C40 C41 1.378(12) . ?
C45 C46 1.365(10) . ?
C45 C50 1.382(10) . ?
C46 C47 1.402(10) . ?
C47 C48 1.383(13) . ?
C48 C49 1.364(13) . ?
C49 C50 1.387(11) . ?
C51 C52 1.400(9) . ?
C51 C56 1.407(9) . ?
C52 C53 1.386(10) . ?
C52 C60 1.541(10) . ?
C53 C54 1.356(11) . ?
C54 C55 1.388(11) . ?
C55 C56 1.400(10) . ?
C56 C57 1.523(10) . ?
C57 C59 1.504(12) . ?
C57 C58 1.543(11) . ?
C60 C62 1.502(11) . ?
C60 C61 1.544(10) . ?
C63 C64 1.518(9) . ?
C64 C69 1.358(11) . ?
C64 C65 1.360(11) . ?
C65 C66 1.402(13) . ?
C66 C67 1.357(15) . ?
C67 C68 1.337(14) . ?
C68 C69 1.357(11) . ?
C73 C78 1.401(11) . ?
C73 C74 1.406(10) . ?
C74 C75 1.398(11) . ?
C74 C82 1.520(12) . ?
C75 C76 1.369(14) . ?
C76 C77 1.352(14) . ?
C77 C78 1.409(11) . ?
C78 C79 1.512(12) . ?
C79 C81 1.499(14) . ?
C79 C80 1.511(12) . ?
C82 C83 1.531(13) . ?
C82 C84 1.542(13) . ?
C85 C86 1.499(9) . ?
C86 C87 1.370(11) . ?
C86 C91 1.385(10) . ?
C87 C88 1.411(11) . ?
C88 C89 1.355(13) . ?
C89 C90 1.377(13) . ?
C90 C91 1.407(11) . ?
C95 C96 1.368(10) . ?
C95 C100 1.369(10) . ?
C96 C97 1.377(11) . ?
C97 C98 1.375(13) . ?
C98 C99 1.363(13) . ?
C99 C100 1.370(11) . ?
C101 C102 1.358(10) . ?
C101 C106 1.360(10) . ?
C101 C107 1.518(10) . ?
C101 C103 2.01(2) . ?
C101 C105 2.01(2) . ?
C102 C103 1.368(10) . ?
C103 C104 1.380(10) . ?
C103 C105 2.02(2) . ?
C104 C105 1.363(10) . ?
C105 C106 1.368(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 0.018 0.306 26.8 3.1
2 0.018 0.982 0.694 27.5 3.2
3 0.171 0.068 0.555 22.7 2.5
4 0.196 0.054 0.418 11.1 1.1
5 0.251 0.435 0.609 16.1 -1.4
6 0.403 0.651 0.014 7.9 -0.7
7 0.456 0.488 0.541 15.6 -0.6
8 0.543 0.512 0.459 15.9 -0.4
9 0.597 0.349 0.986 7.9 -0.7
10 0.749 0.565 0.391 16.1 -1.5
11 0.805 0.946 0.582 10.5 0.8
12 0.829 0.932 0.445 22.6 2.5
