#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014313.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_7014313
loop_
_publ_author_name
'Zhang, X. W.'
'Maunder, Graham H.'
'Giessmann, Stefan'
'MacDonald, Robert'
'Ferguson, Michael J.'
'Bond, Andrew H.'
'Rogers, Robin D.'
'Sella, Andrea'
'Takats, Josef'
_publ_section_title
;
 Stable heteroleptic complexes of divalent lanthanides with bulky
 pyrazolylborate ligands--iodides, hydrocarbyls and
 triethylborohydrides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              195
_journal_page_last               210
_journal_paper_doi               10.1039/c0dt00162g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C31 H59 B N6 Si2 Sm, 1.5(C7 H8)'
_chemical_formula_sum            'C41.5 H71 B N6 Si2 Sm'
_chemical_formula_weight         871.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6876(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8391(18)
_cell_length_b                   11.9006(12)
_cell_length_c                   24.176(3)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.45
_cell_volume                     4916.3(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32605
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
Attempts to refine peaks of residual electron density as
carbon atoms of a second full-occupancy molecule of solvent toluene
were unsuccessful. The data were corrected for disordered electron
density through use of the SQUEEZE procedure (Sluis, P. van der; Spek,
A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON
(Spek, A.L. Acta Crystallogr. 1990, A46, C34. PLATON - a multipurpose
crystallographic tool. Utrecht University, Utrecht, The Netherlands).
A total solvent-accessible void volume of 983.5 cubic Angstroms with a
total electron count of 271 (consistent with four molecules of solvent
toluene, or one molecule per formula unit of the samarium complex) was
found in the unit cell.
;
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10069
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0510
_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)+(0.0678P)²+0.9449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                7249
_reflns_number_total             10069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT00162G.TXT
_cod_data_source_block           5-Sm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4916.4(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C41.50 H71 B N6 Si2 Sm'
_cod_database_code               7014313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Sm Sm 0.269629(14) 0.26982(2) 0.517346(10) 0.03379(10) Uani 1 1 d . . .
Si1 Si 0.18910(10) 0.47642(14) 0.58498(7) 0.0479(4) Uani 1 1 d . . .
Si2 Si 0.09735(10) 0.25652(16) 0.59739(8) 0.0561(5) Uani 1 1 d . . .
N11 N 0.4558(2) 0.2844(3) 0.52534(16) 0.0337(9) Uani 1 1 d . . .
N12 N 0.4171(2) 0.2597(3) 0.56606(17) 0.0356(9) Uani 1 1 d . . .
N21 N 0.3745(2) 0.3230(3) 0.42100(16) 0.0345(9) Uani 1 1 d . . .
N22 N 0.3022(2) 0.3517(3) 0.42653(16) 0.0337(9) Uani 1 1 d . . .
N31 N 0.3915(2) 0.1216(3) 0.45804(17) 0.0349(9) Uani 1 1 d . . .
N32 N 0.3239(2) 0.1024(3) 0.47309(18) 0.0387(10) Uani 1 1 d . . .
C1 C 0.1541(3) 0.3363(5) 0.5594(2) 0.0450(13) Uani 1 1 d . . .
H1 H 0.1127 0.3553 0.5229 0.054 Uiso 1 1 calc R . .
C2 C 0.2806(3) 0.5164(5) 0.5649(2) 0.0518(14) Uani 1 1 d . . .
H2A H 0.2976 0.5915 0.5800 0.062 Uiso 1 1 calc R . .
H2B H 0.2693 0.5166 0.5228 0.062 Uiso 1 1 calc R . .
H2C H 0.3221 0.4619 0.5816 0.062 Uiso 1 1 calc R . .
C3 C 0.1167(5) 0.5933(6) 0.5531(3) 0.084(2) Uani 1 1 d . . .
H3A H 0.1381 0.6654 0.5700 0.101 Uiso 1 1 calc R . .
H3B H 0.0671 0.5787 0.5617 0.101 Uiso 1 1 calc R . .
H3C H 0.1075 0.5958 0.5111 0.101 Uiso 1 1 calc R . .
C4 C 0.2181(4) 0.4925(6) 0.6658(3) 0.0687(19) Uani 1 1 d . . .
H4A H 0.2349 0.5701 0.6762 0.082 Uiso 1 1 calc R . .
H4B H 0.2613 0.4411 0.6834 0.082 Uiso 1 1 calc R . .
H4C H 0.1733 0.4749 0.6801 0.082 Uiso 1 1 calc R . .
C5 C 0.0232(4) 0.3390(7) 0.6225(3) 0.075(2) Uani 1 1 d . . .
H5A H -0.0042 0.2886 0.6423 0.090 Uiso 1 1 calc R . .
H5B H -0.0146 0.3732 0.5892 0.090 Uiso 1 1 calc R . .
H5C H 0.0499 0.3980 0.6492 0.090 Uiso 1 1 calc R . .
C6 C 0.0378(5) 0.1493(8) 0.5506(4) 0.093(3) Uani 1 1 d . . .
H6A H 0.0076 0.1079 0.5720 0.111 Uiso 1 1 calc R . .
H6B H 0.0720 0.0971 0.5379 0.111 Uiso 1 1 calc R . .
H6C H 0.0019 0.1854 0.5169 0.111 Uiso 1 1 calc R . .
C7 C 0.1591(4) 0.1881(8) 0.6646(4) 0.092(3) Uani 1 1 d . . .
H7A H 0.1255 0.1465 0.6832 0.111 Uiso 1 1 calc R . .
H7B H 0.1883 0.2457 0.6911 0.111 Uiso 1 1 calc R . .
H7C H 0.1959 0.1361 0.6547 0.111 Uiso 1 1 calc R . .
C13 C 0.4625(3) 0.2969(4) 0.6166(2) 0.0382(12) Uani 1 1 d . . .
C14 C 0.5302(3) 0.3477(5) 0.6095(2) 0.0449(13) Uani 1 1 d . . .
H14 H 0.5717 0.3810 0.6387 0.054 Uiso 1 1 calc R . .
C15 C 0.5239(3) 0.3392(4) 0.5513(2) 0.0395(12) Uani 1 1 d . . .
C16 C 0.5781(3) 0.3806(5) 0.5192(3) 0.0512(14) Uani 1 1 d . . .
H16A H 0.6215 0.4215 0.5457 0.061 Uiso 1 1 calc R . .
H16B H 0.5499 0.4310 0.4882 0.061 Uiso 1 1 calc R . .
H16C H 0.5988 0.3167 0.5027 0.061 Uiso 1 1 calc R . .
C17 C 0.4417(3) 0.2784(5) 0.6725(2) 0.0463(13) Uani 1 1 d . . .
C18 C 0.3612(4) 0.2256(6) 0.6610(2) 0.0565(15) Uani 1 1 d . . .
H18A H 0.3495 0.2131 0.6977 0.068 Uiso 1 1 calc R . .
H18B H 0.3603 0.1537 0.6411 0.068 Uiso 1 1 calc R . .
H18C H 0.3219 0.2761 0.6367 0.068 Uiso 1 1 calc R . .
C19 C 0.4428(4) 0.3913(6) 0.7035(2) 0.0630(18) Uani 1 1 d . . .
H19A H 0.4306 0.3789 0.7400 0.076 Uiso 1 1 calc R . .
H19B H 0.4036 0.4416 0.6789 0.076 Uiso 1 1 calc R . .
H19C H 0.4948 0.4253 0.7112 0.076 Uiso 1 1 calc R . .
C20 C 0.5030(4) 0.1997(6) 0.7114(3) 0.0688(19) Uani 1 1 d . . .
H20A H 0.4903 0.1874 0.7478 0.083 Uiso 1 1 calc R . .
H20B H 0.5550 0.2340 0.7195 0.083 Uiso 1 1 calc R . .
H20C H 0.5027 0.1276 0.6918 0.083 Uiso 1 1 calc R . .
C23 C 0.2662(3) 0.4137(4) 0.3798(2) 0.0360(11) Uani 1 1 d . . .
C24 C 0.3156(3) 0.4260(5) 0.3450(2) 0.0431(13) Uani 1 1 d . . .
H24 H 0.3052 0.4670 0.3098 0.052 Uiso 1 1 calc R . .
C25 C 0.3829(3) 0.3669(4) 0.3716(2) 0.0380(12) Uani 1 1 d . . .
C26 C 0.4557(3) 0.3508(6) 0.3524(2) 0.0556(16) Uani 1 1 d . . .
H26A H 0.4478 0.3846 0.3142 0.067 Uiso 1 1 calc R . .
H26B H 0.4664 0.2704 0.3505 0.067 Uiso 1 1 calc R . .
H26C H 0.5002 0.3872 0.3801 0.067 Uiso 1 1 calc R . .
C27 C 0.1852(3) 0.4626(5) 0.3696(2) 0.0405(12) Uani 1 1 d . . .
C28 C 0.1430(3) 0.4098(5) 0.4101(2) 0.0513(14) Uani 1 1 d . . .
H28A H 0.1402 0.3282 0.4045 0.062 Uiso 1 1 calc R . .
H28B H 0.0900 0.4406 0.4015 0.062 Uiso 1 1 calc R . .
H28C H 0.1719 0.4268 0.4502 0.062 Uiso 1 1 calc R . .
C29 C 0.1911(4) 0.5867(6) 0.3793(4) 0.076(2) Uani 1 1 d . . .
H29A H 0.2170 0.6209 0.3528 0.091 Uiso 1 1 calc R . .
H29B H 0.2217 0.6021 0.4192 0.091 Uiso 1 1 calc R . .
H29C H 0.1385 0.6185 0.3723 0.091 Uiso 1 1 calc R . .
C30 C 0.1389(4) 0.4386(8) 0.3076(3) 0.080(2) Uani 1 1 d . . .
H30A H 0.1643 0.4752 0.2814 0.096 Uiso 1 1 calc R . .
H30B H 0.0856 0.4678 0.3004 0.096 Uiso 1 1 calc R . .
H30C H 0.1369 0.3573 0.3009 0.096 Uiso 1 1 calc R . .
C33 C 0.3063(3) -0.0040(4) 0.4612(2) 0.0426(12) Uani 1 1 d . A .
C34 C 0.3612(3) -0.0551(5) 0.4384(3) 0.0499(14) Uani 1 1 d . . .
H34 H 0.3618 -0.1311 0.4265 0.060 Uiso 1 1 calc R . .
C35 C 0.4141(3) 0.0272(4) 0.4368(2) 0.0410(12) Uani 1 1 d . . .
C36 C 0.4843(3) 0.0163(5) 0.4161(2) 0.0512(14) Uani 1 1 d . . .
H36A H 0.4755 0.0561 0.3793 0.061 Uiso 1 1 calc R . .
H36B H 0.4942 -0.0634 0.4106 0.061 Uiso 1 1 calc R . .
H36C H 0.5296 0.0489 0.4447 0.061 Uiso 1 1 calc R . .
C37 C 0.2356(4) -0.0558(5) 0.4739(3) 0.0666(19) Uani 1 1 d D . .
C38A C 0.1802(7) -0.1008(10) 0.4131(5) 0.095(3) Uiso 0.75 1 d P A 1
H38A H 0.1332 -0.1352 0.4189 0.114 Uiso 0.75 1 calc PR A 1
H38B H 0.2086 -0.1568 0.3972 0.114 Uiso 0.75 1 calc PR A 1
H38C H 0.1651 -0.0377 0.3861 0.114 Uiso 0.75 1 calc PR A 1
C39A C 0.1937(6) 0.0189(8) 0.5020(4) 0.072(2) Uiso 0.75 1 d P A 1
H39A H 0.1477 -0.0199 0.5072 0.086 Uiso 0.75 1 calc PR A 1
H39B H 0.1768 0.0858 0.4780 0.086 Uiso 0.75 1 calc PR A 1
H39C H 0.2281 0.0414 0.5398 0.086 Uiso 0.75 1 calc PR A 1
C40A C 0.2577(8) -0.1584(12) 0.5103(6) 0.112(4) Uiso 0.75 1 d P A 1
H40A H 0.2107 -0.1920 0.5167 0.134 Uiso 0.75 1 calc PR A 1
H40B H 0.2944 -0.1380 0.5476 0.134 Uiso 0.75 1 calc PR A 1
H40C H 0.2825 -0.2127 0.4906 0.134 Uiso 0.75 1 calc PR A 1
C38B C 0.2060(14) -0.1662(11) 0.4418(10) 0.095(3) Uiso 0.25 1 d PD A 2
H38D H 0.1594 -0.1920 0.4519 0.114 Uiso 0.25 1 calc PR A 2
H38E H 0.2470 -0.2235 0.4530 0.114 Uiso 0.25 1 calc PR A 2
H38F H 0.1926 -0.1534 0.4001 0.114 Uiso 0.25 1 calc PR A 2
C39B C 0.1693(10) 0.0320(15) 0.4601(10) 0.072(2) Uiso 0.25 1 d PD A 2
H39D H 0.1221 -0.0011 0.4663 0.086 Uiso 0.25 1 calc PR A 2
H39E H 0.1583 0.0556 0.4197 0.086 Uiso 0.25 1 calc PR A 2
H39F H 0.1854 0.0973 0.4854 0.086 Uiso 0.25 1 calc PR A 2
C40B C 0.2634(16) -0.078(2) 0.5395(4) 0.112(4) Uiso 0.25 1 d PD A 2
H40D H 0.2235 -0.1208 0.5510 0.134 Uiso 0.25 1 calc PR A 2
H40E H 0.2719 -0.0056 0.5601 0.134 Uiso 0.25 1 calc PR A 2
H40F H 0.3125 -0.1201 0.5491 0.134 Uiso 0.25 1 calc PR A 2
B B 0.4298(3) 0.2401(5) 0.4626(2) 0.0359(13) Uani 1 1 d . . .
H1B H 0.4780 0.2327 0.4496 0.043 Uiso 1 1 calc R . .
C10S C 0.245(3) -0.1994(15) 0.2362(14) 0.129(9) Uiso 0.50 1 d P . .
H10A H 0.2931 -0.2266 0.2295 0.155 Uiso 0.50 1 calc PR . .
H10B H 0.1996 -0.2329 0.2078 0.155 Uiso 0.50 1 calc PR . .
H10C H 0.2438 -0.2206 0.2752 0.155 Uiso 0.50 1 calc PR . .
C11S C 0.2408(14) -0.0732(17) 0.2304(7) 0.107(7) Uiso 0.50 1 d P . .
C12S C 0.1765(12) -0.0072(18) 0.2388(9) 0.105(6) Uiso 0.50 1 d P . .
H12S H 0.1318 -0.0449 0.2435 0.126 Uiso 0.50 1 calc PR . .
C13S C 0.1784(13) 0.1228(19) 0.2402(10) 0.111(6) Uiso 0.50 1 d P . .
H13S H 0.1371 0.1663 0.2467 0.134 Uiso 0.50 1 calc PR . .
C14S C 0.243(2) 0.170(2) 0.2315(10) 0.143(10) Uiso 0.50 1 d P . .
H14S H 0.2466 0.2495 0.2337 0.172 Uiso 0.50 1 calc PR . .
C15S C 0.307(2) 0.111(3) 0.2193(15) 0.192(14) Uiso 0.50 1 d P . .
H15S H 0.3496 0.1471 0.2110 0.230 Uiso 0.50 1 calc PR . .
C16S C 0.2975(15) -0.019(2) 0.2209(11) 0.133(8) Uiso 0.50 1 d P . .
H16S H 0.3385 -0.0624 0.2140 0.159 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N12 Sm N32 72.27(13) . . ?
N12 Sm N22 87.53(12) . . ?
N32 Sm N22 74.87(12) . . ?
N12 Sm C1 130.06(15) . . ?
N32 Sm C1 144.22(16) . . ?
N22 Sm C1 126.29(14) . . ?
C1 Si1 C4 114.2(3) . . ?
C1 Si1 C2 112.3(3) . . ?
C4 Si1 C2 103.9(3) . . ?
C1 Si1 C3 113.8(3) . . ?
C4 Si1 C3 107.4(3) . . ?
C2 Si1 C3 104.3(3) . . ?
C1 Si2 C6 111.2(3) . . ?
C1 Si2 C7 113.1(3) . . ?
C6 Si2 C7 109.0(4) . . ?
C1 Si2 C5 115.8(3) . . ?
C6 Si2 C5 103.1(4) . . ?
C7 Si2 C5 103.9(3) . . ?
C15 N11 N12 109.5(4) . . ?
C15 N11 B 126.2(4) . . ?
N12 N11 B 123.7(4) . . ?
C13 N12 N11 106.6(4) . . ?
C13 N12 Sm 132.9(3) . . ?
N11 N12 Sm 108.6(3) . . ?
C25 N21 N22 109.5(4) . . ?
C25 N21 B 127.6(4) . . ?
N22 N21 B 122.4(4) . . ?
C23 N22 N21 106.7(4) . . ?
C23 N22 Sm 137.8(3) . . ?
N21 N22 Sm 115.4(3) . . ?
C35 N31 N32 110.1(4) . . ?
C35 N31 B 127.6(4) . . ?
N32 N31 B 122.2(4) . . ?
C33 N32 N31 106.0(4) . . ?
C33 N32 Sm 137.6(3) . . ?
N31 N32 Sm 116.3(3) . . ?
Si2 C1 Si1 119.5(3) . . ?
Si2 C1 Sm 129.9(3) . . ?
Si1 C1 Sm 100.0(2) . . ?
N12 C13 C14 110.4(4) . . ?
N12 C13 C17 121.9(5) . . ?
C14 C13 C17 127.6(5) . . ?
C15 C14 C13 105.8(4) . . ?
N11 C15 C14 107.7(4) . . ?
N11 C15 C16 123.2(5) . . ?
C14 C15 C16 129.1(5) . . ?
C13 C17 C18 110.9(4) . . ?
C13 C17 C19 109.6(5) . . ?
C18 C17 C19 109.3(5) . . ?
C13 C17 C20 108.7(5) . . ?
C18 C17 C20 109.2(5) . . ?
C19 C17 C20 109.2(5) . . ?
N22 C23 C24 109.5(4) . . ?
N22 C23 C27 123.3(4) . . ?
C24 C23 C27 127.2(4) . . ?
C25 C24 C23 106.3(4) . . ?
N21 C25 C24 107.9(4) . . ?
N21 C25 C26 123.0(5) . . ?
C24 C25 C26 129.1(5) . . ?
C29 C27 C23 109.5(5) . . ?
C29 C27 C30 109.5(6) . . ?
C23 C27 C30 108.1(4) . . ?
C29 C27 C28 109.3(5) . . ?
C23 C27 C28 111.2(4) . . ?
C30 C27 C28 109.1(5) . . ?
N32 C33 C34 110.7(5) . . ?
N32 C33 C37 120.6(5) . . ?
C34 C33 C37 128.7(5) . . ?
C35 C34 C33 105.6(5) . . ?
N31 C35 C34 107.6(5) . . ?
N31 C35 C36 125.2(5) . . ?
C34 C35 C36 127.2(5) . . ?
C39A C37 C40A 108.1(8) . . ?
C39A C37 C33 114.6(6) . . ?
C40A C37 C33 111.0(7) . . ?
C33 C37 C38B 115.5(11) . . ?
C33 C37 C39B 108.2(10) . . ?
C38B C37 C39B 109.79(10) . . ?
C33 C37 C40B 103.7(12) . . ?
C38B C37 C40B 109.78(10) . . ?
C39B C37 C40B 109.75(10) . . ?
C39A C37 C38A 111.6(7) . . ?
C40A C37 C38A 104.9(8) . . ?
C33 C37 C38A 106.1(6) . . ?
N21 B N11 112.1(4) . . ?
N21 B N31 110.3(4) . . ?
N11 B N31 112.3(4) . . ?
C16S C11S C12S 117(2) . . ?
C16S C11S C10S 120(3) . . ?
C12S C11S C10S 123(2) . . ?
C11S C12S C13S 122.1(19) . . ?
C14S C13S C12S 115(2) . . ?
C13S C14S C15S 126(3) . . ?
C14S C15S C16S 113(3) . . ?
C11S C16S C15S 127(3) . . ?
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
Sm N12 2.558(4) . ?
Sm N32 2.579(4) . ?
Sm N22 2.616(4) . ?
Sm C1 2.667(5) . ?
Si1 C1 1.825(6) . ?
Si1 C4 1.883(6) . ?
Si1 C2 1.892(6) . ?
Si1 C3 1.904(7) . ?
Si2 C1 1.818(5) . ?
Si2 C6 1.829(8) . ?
Si2 C7 1.868(7) . ?
Si2 C5 1.882(7) . ?
N11 C15 1.362(6) . ?
N11 N12 1.386(5) . ?
N11 B 1.546(7) . ?
N12 C13 1.333(6) . ?
N21 C25 1.351(6) . ?
N21 N22 1.377(5) . ?
N21 B 1.546(7) . ?
N22 C23 1.348(6) . ?
N31 C35 1.345(6) . ?
N31 N32 1.375(5) . ?
N31 B 1.556(7) . ?
N32 C33 1.317(7) . ?
C13 C14 1.403(7) . ?
C13 C17 1.517(7) . ?
C14 C15 1.384(7) . ?
C15 C16 1.487(7) . ?
C17 C18 1.518(8) . ?
C17 C19 1.535(8) . ?
C17 C20 1.537(8) . ?
C23 C24 1.390(7) . ?
C23 C27 1.512(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.512(7) . ?
C27 C29 1.494(9) . ?
C27 C30 1.518(7) . ?
C27 C28 1.529(7) . ?
C33 C34 1.394(8) . ?
C33 C37 1.513(8) . ?
C34 C35 1.368(8) . ?
C35 C36 1.481(7) . ?
C37 C39A 1.450(11) . ?
C37 C40A 1.489(15) . ?
C37 C38B 1.5400(10) . ?
C37 C39B 1.5403(10) . ?
C37 C40B 1.5404(10) . ?
C37 C38A 1.610(13) . ?
C10S C11S 1.51(2) . ?
C11S C16S 1.28(3) . ?
C11S C12S 1.45(3) . ?
C12S C13S 1.55(3) . ?
C13S C14S 1.35(3) . ?
C14S C15S 1.44(4) . ?
C15S C16S 1.55(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 N12 C13 -1.5(5) . . . . ?
B N11 N12 C13 170.4(4) . . . . ?
C15 N11 N12 Sm 146.6(3) . . . . ?
B N11 N12 Sm -41.4(5) . . . . ?
N32 Sm N12 C13 -156.9(5) . . . . ?
N22 Sm N12 C13 128.2(5) . . . . ?
C1 Sm N12 C13 -9.4(5) . . . . ?
N32 Sm N12 N11 66.7(3) . . . . ?
N22 Sm N12 N11 -8.2(3) . . . . ?
C1 Sm N12 N11 -145.7(3) . . . . ?
C25 N21 N22 C23 0.1(5) . . . . ?
B N21 N22 C23 -172.6(4) . . . . ?
C25 N21 N22 Sm 177.7(3) . . . . ?
B N21 N22 Sm 5.0(5) . . . . ?
N12 Sm N22 C23 -158.2(5) . . . . ?
N32 Sm N22 C23 129.5(5) . . . . ?
C1 Sm N22 C23 -18.0(5) . . . . ?
N12 Sm N22 N21 25.2(3) . . . . ?
N32 Sm N22 N21 -47.1(3) . . . . ?
C1 Sm N22 N21 165.3(3) . . . . ?
C35 N31 N32 C33 0.5(5) . . . . ?
B N31 N32 C33 176.9(4) . . . . ?
C35 N31 N32 Sm 178.7(3) . . . . ?
B N31 N32 Sm -4.9(5) . . . . ?
N12 Sm N32 C33 132.1(5) . . . . ?
N22 Sm N32 C33 -135.7(5) . . . . ?
C1 Sm N32 C33 -3.3(7) . . . . ?
N12 Sm N32 N31 -45.4(3) . . . . ?
N22 Sm N32 N31 46.9(3) . . . . ?
C1 Sm N32 N31 179.2(3) . . . . ?
C6 Si2 C1 Si1 157.6(4) . . . . ?
C7 Si2 C1 Si1 -79.3(5) . . . . ?
C5 Si2 C1 Si1 40.4(5) . . . . ?
C6 Si2 C1 Sm -65.3(5) . . . . ?
C7 Si2 C1 Sm 57.7(5) . . . . ?
C5 Si2 C1 Sm 177.5(3) . . . . ?
C4 Si1 C1 Si2 35.5(5) . . . . ?
C2 Si1 C1 Si2 153.5(3) . . . . ?
C3 Si1 C1 Si2 -88.3(4) . . . . ?
C4 Si1 C1 Sm -112.4(3) . . . . ?
C2 Si1 C1 Sm 5.6(3) . . . . ?
C3 Si1 C1 Sm 123.8(3) . . . . ?
N12 Sm C1 Si2 -87.9(4) . . . . ?
N32 Sm C1 Si2 31.2(5) . . . . ?
N22 Sm C1 Si2 148.9(3) . . . . ?
N12 Sm C1 Si1 55.1(3) . . . . ?
N32 Sm C1 Si1 174.17(17) . . . . ?
N22 Sm C1 Si1 -68.1(3) . . . . ?
N11 N12 C13 C14 1.1(6) . . . . ?
Sm N12 C13 C14 -135.9(4) . . . . ?
N11 N12 C13 C17 -176.2(4) . . . . ?
Sm N12 C13 C17 46.8(7) . . . . ?
N12 C13 C14 C15 -0.2(6) . . . . ?
C17 C13 C14 C15 176.8(5) . . . . ?
N12 N11 C15 C14 1.4(5) . . . . ?
B N11 C15 C14 -170.3(5) . . . . ?
N12 N11 C15 C16 -178.1(5) . . . . ?
B N11 C15 C16 10.2(8) . . . . ?
C13 C14 C15 N11 -0.7(6) . . . . ?
C13 C14 C15 C16 178.8(6) . . . . ?
N12 C13 C17 C18 -6.1(7) . . . . ?
C14 C13 C17 C18 177.1(5) . . . . ?
N12 C13 C17 C19 -126.8(5) . . . . ?
C14 C13 C17 C19 56.4(7) . . . . ?
N12 C13 C17 C20 114.0(6) . . . . ?
C14 C13 C17 C20 -62.8(8) . . . . ?
N21 N22 C23 C24 -0.9(5) . . . . ?
Sm N22 C23 C24 -177.7(4) . . . . ?
N21 N22 C23 C27 -179.5(4) . . . . ?
Sm N22 C23 C27 3.7(8) . . . . ?
N22 C23 C24 C25 1.4(6) . . . . ?
C27 C23 C24 C25 179.9(5) . . . . ?
N22 N21 C25 C24 0.8(6) . . . . ?
B N21 C25 C24 173.0(5) . . . . ?
N22 N21 C25 C26 -179.9(5) . . . . ?
B N21 C25 C26 -7.6(8) . . . . ?
C23 C24 C25 N21 -1.3(6) . . . . ?
C23 C24 C25 C26 179.4(6) . . . . ?
N22 C23 C27 C29 107.0(6) . . . . ?
C24 C23 C27 C29 -71.3(7) . . . . ?
N22 C23 C27 C30 -133.7(6) . . . . ?
C24 C23 C27 C30 48.0(8) . . . . ?
N22 C23 C27 C28 -14.0(7) . . . . ?
C24 C23 C27 C28 167.7(5) . . . . ?
N31 N32 C33 C34 -0.2(6) . . . . ?
Sm N32 C33 C34 -177.8(4) . . . . ?
N31 N32 C33 C37 178.4(5) . . . . ?
Sm N32 C33 C37 0.8(9) . . . . ?
N32 C33 C34 C35 -0.2(7) . . . . ?
C37 C33 C34 C35 -178.6(6) . . . . ?
N32 N31 C35 C34 -0.6(6) . . . . ?
B N31 C35 C34 -176.8(5) . . . . ?
N32 N31 C35 C36 179.9(5) . . . . ?
B N31 C35 C36 3.7(8) . . . . ?
C33 C34 C35 N31 0.5(6) . . . . ?
C33 C34 C35 C36 179.9(5) . . . . ?
N32 C33 C37 C39A -3.0(9) . . . . ?
C34 C33 C37 C39A 175.3(7) . . . . ?
N32 C33 C37 C40A -125.9(8) . . . . ?
C34 C33 C37 C40A 52.4(10) . . . . ?
N32 C33 C37 C38B 161.6(10) . . . . ?
C34 C33 C37 C38B -20.2(12) . . . . ?
N32 C33 C37 C39B 38.1(11) . . . . ?
C34 C33 C37 C39B -143.6(11) . . . . ?
N32 C33 C37 C40B -78.4(10) . . . . ?
C34 C33 C37 C40B 99.9(11) . . . . ?
N32 C33 C37 C38A 120.7(7) . . . . ?
C34 C33 C37 C38A -61.0(9) . . . . ?
C25 N21 B N11 125.7(5) . . . . ?
N22 N21 B N11 -62.9(6) . . . . ?
C25 N21 B N31 -108.2(5) . . . . ?
N22 N21 B N31 63.1(5) . . . . ?
C15 N11 B N21 -96.9(5) . . . . ?
N12 N11 B N21 92.6(5) . . . . ?
C15 N11 B N31 138.2(5) . . . . ?
N12 N11 B N31 -32.4(6) . . . . ?
C35 N31 B N21 112.0(5) . . . . ?
N32 N31 B N21 -63.8(5) . . . . ?
C35 N31 B N11 -122.1(5) . . . . ?
N32 N31 B N11 62.1(6) . . . . ?
C16S C11S C12S C13S -4(3) . . . . ?
C10S C11S C12S C13S 172(2) . . . . ?
C11S C12S C13S C14S 2(3) . . . . ?
C12S C13S C14S C15S 2(4) . . . . ?
C13S C14S C15S C16S -4(4) . . . . ?
C12S C11S C16S C15S 2(4) . . . . ?
C10S C11S C16S C15S -174(3) . . . . ?
C14S C15S C16S C11S 1(5) . . . . ?
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
_platon_squeeze_void_content
1 -0.250 0.168 0.250 492 136 ' '
2 0.250 -0.169 0.750 492 135 ' '
