#------------------------------------------------------------------------------
#$Date: 2015-09-06 02:20:16 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154654 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124278.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_4124278
loop_
_publ_author_name
'Bell, Nicola L.'
'Maron, Laurent'
'Arnold, Polly L.'
_publ_section_title
;
 Thorium Mono- and Bis(imido) Complexes Made by Reprotonation of
 cyclo-Metalated Amides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150814165612001
_journal_paper_doi               10.1021/jacs.5b06630
_journal_year                    2015
_chemical_formula_sum            'C44 H86 K2 N4 O2 Si4 Th'
_chemical_formula_weight         1125.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_cell_angle_alpha                94.640(2)
_cell_angle_beta                 94.357(2)
_cell_angle_gamma                116.604(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1981(3)
_cell_length_b                   13.8897(3)
_cell_length_c                   18.8942(4)
_cell_measurement_reflns_used    24624
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.6710
_cell_measurement_theta_min      3.2440
_cell_volume                     3062.21(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Mercury 2015'
_computing_publication_material  POV-ray
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_number            14030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       'colourless block'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          1.0750
_exptl_crystal_size_mid          0.5890
_exptl_crystal_size_min          0.5253
_platon_squeeze_details
;
;
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12120
_reflns_number_total             14030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06630_si_001.cif
_cod_data_source_block           p15072b
_cod_depositor_comments
'Adding full bibliography for 4124276--4124278.cif.'
_cod_database_code               4124278
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0879(4) 0.0837(4) 0.8231(3) 0.0675(15) Uani 1 1 d . . . . .
H1A H 0.1218 0.1530 0.8523 0.101 Uiso 1 1 calc R U . . .
H1B H 0.1360 0.0491 0.8298 0.101 Uiso 1 1 calc R U . . .
H1C H 0.0142 0.0390 0.8368 0.101 Uiso 1 1 calc R U . . .
C2 C 0.0384(5) -0.0259(4) 0.6701(3) 0.0705(15) Uani 1 1 d . . . . .
H2A H -0.0390 -0.0781 0.6729 0.106 Uiso 1 1 calc R U . . .
H2B H 0.0894 -0.0536 0.6868 0.106 Uiso 1 1 calc R U . . .
H2C H 0.0473 -0.0125 0.6214 0.106 Uiso 1 1 calc R U . . .
C3 C 0.2193(4) 0.2027(5) 0.7106(4) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.2189 0.2133 0.6610 0.134 Uiso 1 1 calc R U . . .
H3B H 0.2721 0.1749 0.7229 0.134 Uiso 1 1 calc R U . . .
H3C H 0.2421 0.2709 0.7396 0.134 Uiso 1 1 calc R U . . .
C4 C 0.0820(5) 0.3732(5) 0.6807(4) 0.094(2) Uani 1 1 d . . . . .
H4A H 0.0670 0.3923 0.7274 0.141 Uiso 1 1 calc R U . . .
H4B H 0.0732 0.4196 0.6484 0.141 Uiso 1 1 calc R U . . .
H4C H 0.1587 0.3820 0.6836 0.141 Uiso 1 1 calc R U . . .
C5 C -0.1662(5) 0.2217(5) 0.6274(3) 0.086(2) Uani 1 1 d . . . . .
H5A H -0.2241 0.1476 0.6225 0.129 Uiso 1 1 calc R U . . .
H5B H -0.1697 0.2515 0.5837 0.129 Uiso 1 1 calc R U . . .
H5C H -0.1785 0.2631 0.6660 0.129 Uiso 1 1 calc R U . . .
C6 C 0.0165(6) 0.1877(7) 0.5586(3) 0.109(3) Uani 1 1 d . . . . .
H6A H 0.0959 0.2048 0.5637 0.163 Uiso 1 1 calc R U . . .
H6B H 0.0021 0.2269 0.5229 0.163 Uiso 1 1 calc R U . . .
H6C H -0.0291 0.1111 0.5442 0.163 Uiso 1 1 calc R U . . .
C7 C -0.0380(5) 0.2541(5) 0.8976(3) 0.0724(16) Uani 1 1 d . . . . .
H7A H -0.0763 0.1835 0.9128 0.109 Uiso 1 1 calc R U . . .
H7B H 0.0219 0.3021 0.9343 0.109 Uiso 1 1 calc R U . . .
H7C H -0.0061 0.2485 0.8544 0.109 Uiso 1 1 calc R U . . .
C8 C -0.0563(6) 0.4504(5) 0.8605(4) 0.105(3) Uani 1 1 d . . . . .
H8A H -0.0233 0.4484 0.8172 0.158 Uiso 1 1 calc R U . . .
H8B H 0.0035 0.4904 0.8993 0.158 Uiso 1 1 calc R U . . .
H8C H -0.1044 0.4852 0.8548 0.158 Uiso 1 1 calc R U . . .
C9 C -0.1974(7) 0.3215(6) 0.9684(3) 0.102(2) Uani 1 1 d . . . . .
H9A H -0.2239 0.3756 0.9687 0.153 Uiso 1 1 calc R U . . .
H9B H -0.1367 0.3424 1.0069 0.153 Uiso 1 1 calc R U . . .
H9C H -0.2592 0.2530 0.9745 0.153 Uiso 1 1 calc R U . . .
C10 C -0.3440(7) 0.3842(5) 0.8150(4) 0.108(3) Uani 1 1 d . . . . .
H10A H -0.3188 0.4075 0.8653 0.162 Uiso 1 1 calc R U . . .
H10B H -0.4144 0.3874 0.8030 0.162 Uiso 1 1 calc R U . . .
H10C H -0.2871 0.4310 0.7881 0.162 Uiso 1 1 calc R U . . .
C11 C -0.4876(5) 0.1540(5) 0.8412(3) 0.0745(16) Uani 1 1 d . . . . .
H11A H -0.5053 0.0792 0.8298 0.112 Uiso 1 1 calc R U . . .
H11B H -0.5536 0.1635 0.8268 0.112 Uiso 1 1 calc R U . . .
H11C H -0.4660 0.1751 0.8919 0.112 Uiso 1 1 calc R U . . .
C12 C -0.4186(4) 0.2030(5) 0.6955(3) 0.0688(15) Uani 1 1 d . . . . .
H12A H -0.3616 0.2515 0.6692 0.103 Uiso 1 1 calc R U . . .
H12B H -0.4881 0.2087 0.6858 0.103 Uiso 1 1 calc R U . . .
H12C H -0.4325 0.1299 0.6811 0.103 Uiso 1 1 calc R U . . .
C13 C -0.4417(3) -0.1005(3) 0.63277(19) 0.0306(8) Uani 1 1 d . . . . .
C14 C -0.5626(3) -0.1342(3) 0.6335(2) 0.0409(9) Uani 1 1 d . . . . .
C15 C -0.6054(4) -0.0996(4) 0.6982(3) 0.0578(12) Uani 1 1 d . . . . .
H15 H -0.5388 -0.0459 0.7305 0.069 Uiso 1 1 calc R U . . .
C16 C -0.6820(5) -0.0463(5) 0.6782(4) 0.095(2) Uani 1 1 d . . . . .
H16A H -0.6416 0.0136 0.6524 0.143 Uiso 1 1 calc R U . . .
H16B H -0.7020 -0.0205 0.7210 0.143 Uiso 1 1 calc R U . . .
H16C H -0.7502 -0.0987 0.6487 0.143 Uiso 1 1 calc R U . . .
C17 C -0.6722(6) -0.1950(7) 0.7395(4) 0.110(3) Uani 1 1 d . . . . .
H17A H -0.7315 -0.2533 0.7071 0.165 Uiso 1 1 calc R U . . .
H17B H -0.7055 -0.1716 0.7763 0.165 Uiso 1 1 calc R U . . .
H17C H -0.6211 -0.2198 0.7608 0.165 Uiso 1 1 calc R U . . .
C18 C -0.6410(4) -0.1997(5) 0.5753(3) 0.0785(17) Uani 1 1 d . . . . .
H18 H -0.7180 -0.2196 0.5770 0.094 Uiso 1 1 calc R U . G .
C19 C -0.6099(5) -0.2356(7) 0.5167(4) 0.125(3) Uani 1 1 d . . . . .
H19 H -0.6642 -0.2775 0.4781 0.150 Uiso 1 1 calc R U . G .
C20 C -0.4965(5) -0.2095(6) 0.5146(3) 0.098(2) Uani 1 1 d . . . . .
H20 H -0.4757 -0.2375 0.4751 0.117 Uiso 1 1 calc R U . G .
C21 C -0.4115(4) -0.1420(4) 0.5706(2) 0.0437(10) Uani 1 1 d . . . . .
C22 C -0.2882(4) -0.1160(4) 0.5651(2) 0.0485(11) Uani 1 1 d . . . . .
H22 H -0.2404 -0.0584 0.6041 0.058 Uiso 1 1 calc R U . . .
C23 C -0.2688(6) -0.2141(6) 0.5746(5) 0.121(3) Uani 1 1 d . . . . .
H23A H -0.2853 -0.2351 0.6212 0.182 Uiso 1 1 calc R U . . .
H23B H -0.1906 -0.1962 0.5699 0.182 Uiso 1 1 calc R U . . .
H23C H -0.3181 -0.2731 0.5386 0.182 Uiso 1 1 calc R U . . .
C24 C -0.2488(6) -0.0752(7) 0.4945(4) 0.112(3) Uani 1 1 d . . . . .
H24A H -0.2911 -0.1319 0.4556 0.168 Uiso 1 1 calc R U . . .
H24B H -0.1688 -0.0545 0.4954 0.168 Uiso 1 1 calc R U . . .
H24C H -0.2616 -0.0135 0.4880 0.168 Uiso 1 1 calc R U . . .
C25 C -0.2144(3) -0.1017(3) 0.8838(2) 0.0412(10) Uani 1 1 d . . . . .
C26 C -0.1712(4) -0.1816(3) 0.8767(3) 0.0513(12) Uani 1 1 d . . . . .
C27 C -0.1226(5) -0.1985(4) 0.8106(3) 0.0654(15) Uani 1 1 d . . . . .
H27 H -0.1105 -0.1382 0.7831 0.079 Uiso 1 1 calc R U . . .
C28 C -0.2068(6) -0.3044(5) 0.7636(4) 0.112(3) Uani 1 1 d . . . . .
H28A H -0.2149 -0.3653 0.7876 0.169 Uiso 1 1 calc R U . . .
H28B H -0.1784 -0.3089 0.7188 0.169 Uiso 1 1 calc R U . . .
H28C H -0.2798 -0.3051 0.7550 0.169 Uiso 1 1 calc R U . . .
C29 C -0.0083(5) -0.2015(5) 0.8247(4) 0.097(2) Uani 1 1 d . . . . .
H29A H 0.0431 -0.1401 0.8584 0.146 Uiso 1 1 calc R U . . .
H29B H 0.0239 -0.1993 0.7807 0.146 Uiso 1 1 calc R U . . .
H29C H -0.0204 -0.2672 0.8439 0.146 Uiso 1 1 calc R U . . .
C30 C -0.1774(5) -0.2439(4) 0.9306(3) 0.0677(16) Uani 1 1 d . . . . .
H30 H -0.1502 -0.2949 0.9249 0.081 Uiso 1 1 calc R U . A 2
C31 C -0.2218(5) -0.2343(4) 0.9920(4) 0.084(2) Uani 1 1 d . . . . .
H31 H -0.2237 -0.2774 1.0276 0.101 Uiso 1 1 calc R U . B 2
C32 C -0.2644(4) -0.1590(4) 1.0009(3) 0.0674(16) Uani 1 1 d . . . . .
H32 H -0.2967 -0.1537 1.0422 0.081 Uiso 1 1 calc R U . C 2
C33 C -0.2595(3) -0.0921(4) 0.9496(2) 0.0470(11) Uani 1 1 d . . . . .
C34 C -0.3077(4) -0.0135(4) 0.9604(2) 0.0567(13) Uani 1 1 d . . . . .
H34 H -0.2690 0.0449 0.9314 0.068 Uiso 1 1 calc R U . . .
C35 C -0.4342(5) -0.0650(6) 0.9337(3) 0.095(2) Uani 1 1 d . . . . .
H35A H -0.4462 -0.0900 0.8834 0.143 Uiso 1 1 calc R U . . .
H35B H -0.4619 -0.0123 0.9416 0.143 Uiso 1 1 calc R U . . .
H35C H -0.4746 -0.1253 0.9591 0.143 Uiso 1 1 calc R U . . .
C36 C -0.2868(5) 0.0391(6) 1.0372(3) 0.0833(18) Uani 1 1 d . . . . .
H36A H -0.3260 -0.0154 1.0670 0.125 Uiso 1 1 calc R U . . .
H36B H -0.3150 0.0920 1.0397 0.125 Uiso 1 1 calc R U . . .
H36C H -0.2064 0.0740 1.0534 0.125 Uiso 1 1 calc R U . . .
C37A C -0.5181(14) -0.5068(8) 0.6936(7) 0.109(4) Uani 0.520(12) 1 d D U P D 6
H37A H -0.5841 -0.5418 0.7187 0.131 Uiso 0.520(12) 1 calc R U P D 6
H37B H -0.4516 -0.5039 0.7212 0.131 Uiso 0.520(12) 1 calc R U P D 6
C38 C -0.5386(7) -0.5679(6) 0.6157(5) 0.118(2) Uani 1 1 d D U . . .
H38A H -0.4684 -0.5461 0.5942 0.142 Uiso 0.520(12) 1 calc R U P D 6
H38B H -0.5772 -0.6462 0.6145 0.142 Uiso 0.520(12) 1 calc R U P D 6
H38C H -0.5760 -0.6164 0.6501 0.142 Uiso 0.480(12) 1 calc R U P D 5
H38D H -0.5160 -0.6059 0.5798 0.142 Uiso 0.480(12) 1 calc R U P D 5
C39 C -0.6107(8) -0.5272(6) 0.5838(4) 0.128(3) Uani 1 1 d D . . . .
H39A H -0.6897 -0.5825 0.5757 0.153 Uiso 1 1 calc R U . . .
H39B H -0.5871 -0.5018 0.5387 0.153 Uiso 1 1 calc R U . . .
C40 C -0.5956(6) -0.4368(6) 0.6370(5) 0.143(4) Uani 1 1 d D . . . .
H40A H -0.5900 -0.3758 0.6130 0.171 Uiso 1 1 calc R U . . .
H40B H -0.6609 -0.4592 0.6635 0.171 Uiso 1 1 calc R U . . .
C41A C -0.534(2) -0.376(2) 0.9208(18) 0.146(5) Uani 0.47(3) 1 d . U P E 7
H41A H -0.5569 -0.3369 0.9558 0.175 Uiso 0.47(3) 1 calc R U P E 7
H41B H -0.4530 -0.3530 0.9315 0.175 Uiso 0.47(3) 1 calc R U P E 7
C41B C -0.5090(11) -0.4175(17) 0.8737(17) 0.119(8) Uani 0.53(3) 1 d . . P E 8
H41C H -0.4369 -0.3703 0.9027 0.142 Uiso 0.53(3) 1 calc R U P E 8
H41D H -0.4962 -0.4601 0.8354 0.142 Uiso 0.53(3) 1 calc R U P E 8
C42 C -0.5993(8) -0.4917(8) 0.9199(6) 0.168(4) Uani 1 1 d . U . . .
H42A H -0.5697 -0.5313 0.8905 0.201 Uiso 0.47(3) 1 calc R U P E 7
H42B H -0.6018 -0.5125 0.9677 0.201 Uiso 0.47(3) 1 calc R U P E 7
H42C H -0.5979 -0.5609 0.9197 0.201 Uiso 0.53(3) 1 calc R U P E 8
H42D H -0.5830 -0.4572 0.9690 0.201 Uiso 0.53(3) 1 calc R U P E 8
C43 C -0.7072(7) -0.5070(7) 0.8890(5) 0.134(3) Uani 1 1 d . U . . .
H43A H -0.7567 -0.5118 0.9254 0.160 Uiso 1 1 calc R U . . .
H43B H -0.7441 -0.5724 0.8548 0.160 Uiso 1 1 calc R U . . .
C44 C -0.6797(6) -0.4077(6) 0.8526(4) 0.105(2) Uani 1 1 d . . . . .
H44A H -0.7232 -0.4277 0.8054 0.126 Uiso 1 1 calc R U . . .
H44B H -0.6993 -0.3579 0.8802 0.126 Uiso 1 1 calc R U . . .
N1 N -0.0320(3) 0.1431(3) 0.70968(17) 0.0384(7) Uani 1 1 d . . . . .
N2 N -0.2471(3) 0.2253(3) 0.81353(17) 0.0405(8) Uani 1 1 d . . . . .
N3 N -0.3624(3) -0.0359(2) 0.68762(16) 0.0327(7) Uani 1 1 d . . . . .
N4 N -0.2131(3) -0.0397(3) 0.83146(17) 0.0357(7) Uani 1 1 d . . . . .
Si1 Si 0.07197(10) 0.10329(10) 0.72691(8) 0.0496(3) Uani 1 1 d . . . . .
Si2 Si -0.02175(12) 0.22739(13) 0.64709(8) 0.0583(4) Uani 1 1 d . . . . .
Si3 Si -0.14307(13) 0.30889(11) 0.88056(7) 0.0586(4) Uani 1 1 d . . . . .
Si4 Si -0.36722(12) 0.24009(11) 0.79298(7) 0.0524(3) Uani 1 1 d . . . . .
Th01 Th -0.21295(2) 0.07526(2) 0.76053(2) 0.02713(5) Uani 1 1 d . . . . .
K1 K -0.41931(9) -0.21838(7) 0.76523(6) 0.0601(3) Uani 1 1 d . . . . .
K2A K 0.0000 0.0000 1.0000 0.0689(5) Uani 1 2 d S . P F 2
O1 O -0.5015(5) -0.4077(3) 0.6814(2) 0.1083(17) Uani 1 1 d D U . . .
O2 O -0.5624(4) -0.3582(4) 0.8470(3) 0.1019(16) Uani 1 1 d . U . . .
C37B C -0.4488(12) -0.4771(11) 0.6479(10) 0.110(4) Uani 0.480(12) 1 d D U P D 5
H37C H -0.3988 -0.4397 0.6135 0.132 Uiso 0.480(12) 1 calc R U P D 5
H37D H -0.4054 -0.4936 0.6845 0.132 Uiso 0.480(12) 1 calc R U P D 5
K3 K -0.5220(2) -0.03664(18) 0.48346(13) 0.0667(7) Uani 0.5 1 d . . P G -1
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 C13 C21 121.7(3) . .
N3 C13 C14 122.6(4) . .
C21 C13 C14 115.7(3) . .
N3 C13 K3 129.3(2) . .
C21 C13 K3 66.1(2) . .
C14 C13 K3 75.3(2) . .
C18 C14 C13 120.5(4) . .
C18 C14 C15 119.0(4) . .
C13 C14 C15 120.4(3) . .
C18 C14 K3 64.8(3) . .
C13 C14 K3 78.9(2) . .
C15 C14 K3 129.2(3) . .
C14 C15 C16 112.4(4) . .
C14 C15 C17 112.3(5) . .
C16 C15 C17 108.4(5) . .
C19 C18 C14 122.5(5) . .
C19 C18 K3 64.4(5) . .
C14 C18 K3 89.7(3) . .
C18 C19 C20 119.2(5) . .
C18 C19 K3 88.1(5) . .
C20 C19 K3 76.9(5) . .
C19 C20 C21 121.9(5) . .
C19 C20 K3 73.0(5) . .
C21 C20 K3 88.4(4) . .
C20 C21 C13 120.1(4) . .
C20 C21 C22 119.5(4) . .
C13 C21 C22 120.4(3) . .
C20 C21 K3 63.5(3) . .
C13 C21 K3 88.0(2) . .
C22 C21 K3 119.9(3) . .
C23 C22 C21 110.9(5) . .
C23 C22 C24 109.1(6) . .
C21 C22 C24 113.0(4) . .
N4 C25 C33 121.4(4) . .
N4 C25 C26 122.4(4) . .
C33 C25 C26 116.3(4) . .
N4 C25 K2A 115.6(2) . .
C33 C25 K2A 75.8(2) . .
C26 C25 K2A 78.0(2) . .
C30 C26 C25 119.8(5) . .
C30 C26 C27 119.4(5) . .
C25 C26 C27 120.8(4) . .
C30 C26 K2A 79.9(3) . .
C25 C26 K2A 75.2(2) . .
C27 C26 K2A 116.8(3) . .
C26 C27 C29 114.4(5) . .
C26 C27 C28 110.9(5) . .
C29 C27 C28 107.9(5) . .
C31 C30 C26 122.9(5) . .
C31 C30 K2A 78.6(3) . .
C26 C30 K2A 75.4(3) . .
C30 C31 C32 119.2(5) . .
C30 C31 K2A 77.1(3) . .
C32 C31 K2A 75.4(3) . .
C33 C32 C31 121.3(6) . .
C33 C32 K2A 74.1(3) . .
C31 C32 K2A 79.6(3) . .
C32 C33 C25 120.5(5) . .
C32 C33 C34 119.9(5) . .
C25 C33 C34 119.5(4) . .
C32 C33 K2A 80.6(3) . .
C25 C33 K2A 77.5(2) . .
C34 C33 K2A 115.6(3) . .
C33 C34 C36 113.8(4) . .
C33 C34 C35 111.9(5) . .
C36 C34 C35 109.6(5) . .
O1 C37A C38 103.0(8) . .
C37B C38 C39 102.5(9) . .
C39 C38 C37A 97.1(7) . .
C38 C39 C40 103.7(6) . .
O1 C40 C39 109.2(7) . .
O2 C41A C42 103.5(18) . .
O2 C41B C42 101.4(13) . .
O2 C41B K1 49.5(6) . .
C42 C41B K1 150.9(11) . .
C43 C42 C41A 100.0(14) . .
C43 C42 C41B 106.9(9) . .
C42 C43 C44 103.6(7) . .
O2 C44 C43 108.0(6) . .
Si2 N1 Si1 120.9(2) . .
Si2 N1 Th01 113.48(16) . .
Si1 N1 Th01 125.39(17) . .
Si3 N2 Si4 121.5(2) . .
Si3 N2 Th01 113.08(17) . .
Si4 N2 Th01 125.12(17) . .
C13 N3 Th01 169.1(3) . .
C13 N3 K1 90.0(2) . .
Th01 N3 K1 96.10(10) . .
C25 N4 Th01 171.4(3) . .
C25 N4 K1 87.1(2) . .
Th01 N4 K1 96.79(11) . .
N1 Si1 C2 111.1(2) . .
N1 Si1 C1 110.9(2) . .
C2 Si1 C1 108.8(3) . .
N1 Si1 C3 115.2(2) . .
C2 Si1 C3 105.7(3) . .
C1 Si1 C3 104.7(3) . .
N1 Si2 C5 107.4(2) . .
N1 Si2 C4 112.2(2) . .
C5 Si2 C4 107.0(3) . .
N1 Si2 C6 114.5(3) . .
C5 Si2 C6 106.4(3) . .
C4 Si2 C6 108.9(3) . .
N1 Si2 Th01 39.99(11) . .
C5 Si2 Th01 67.84(15) . .
C4 Si2 Th01 118.4(2) . .
C6 Si2 Th01 132.1(3) . .
N2 Si3 C8 114.8(3) . .
N2 Si3 C7 109.2(2) . .
C8 Si3 C7 105.2(3) . .
N2 Si3 C9 114.1(3) . .
C8 Si3 C9 106.3(3) . .
C7 Si3 C9 106.5(3) . .
N2 Si3 Th01 40.40(11) . .
C8 Si3 Th01 124.0(2) . .
C7 Si3 Th01 68.93(15) . .
C9 Si3 Th01 129.2(2) . .
N2 Si4 C12 111.3(2) . .
N2 Si4 C11 112.7(2) . .
C12 Si4 C11 107.3(3) . .
N2 Si4 C10 113.2(3) . .
C12 Si4 C10 105.6(3) . .
C11 Si4 C10 106.3(3) . .
N4 Th01 N3 97.34(12) . .
N4 Th01 N1 107.08(11) . .
N3 Th01 N1 115.32(11) . .
N4 Th01 N2 116.09(12) . .
N3 Th01 N2 108.72(11) . .
N1 Th01 N2 111.73(11) . .
N4 Th01 Si2 133.50(9) . .
N3 Th01 Si2 103.49(9) . .
N1 Th01 Si2 26.53(8) . .
N2 Th01 Si2 95.87(8) . .
N4 Th01 Si3 102.40(9) . .
N3 Th01 Si3 134.91(8) . .
N1 Th01 Si3 96.97(8) . .
N2 Th01 Si3 26.53(8) . .
Si2 Th01 Si3 91.52(4) . .
N4 Th01 K1 48.43(8) . .
N3 Th01 K1 49.07(8) . .
N1 Th01 K1 126.28(8) . .
N2 Th01 K1 121.98(8) . .
Si2 Th01 K1 137.30(3) . .
Si3 Th01 K1 131.17(3) . .
O1 K1 O2 77.86(16) . .
O1 K1 N4 142.84(16) . .
O2 K1 N4 119.67(13) . .
O1 K1 N3 113.62(12) . .
O2 K1 N3 148.88(14) . .
N4 K1 N3 69.52(9) . .
O1 K1 C41B 72.8(6) . .
O2 K1 C41B 23.1(3) . .
N4 K1 C41B 109.8(4) . .
N3 K1 C41B 170.7(5) . .
O1 K1 Th01 138.49(12) . .
O2 K1 Th01 143.65(12) . .
N4 K1 Th01 34.78(6) . .
N3 K1 Th01 34.83(6) . .
C41B K1 Th01 143.2(5) . .
C33 K2A C33 180.0 2_557 .
C33 K2A C25 153.31(12) 2_557 .
C33 K2A C25 26.69(12) . .
C33 K2A C25 26.69(12) 2_557 2_557
C33 K2A C25 153.31(12) . 2_557
C25 K2A C25 180.0 . 2_557
C33 K2A C26 133.81(13) 2_557 .
C33 K2A C26 46.19(13) . .
C25 K2A C26 26.79(11) . .
C25 K2A C26 153.21(11) 2_557 .
C33 K2A C26 46.19(13) 2_557 2_557
C33 K2A C26 133.81(13) . 2_557
C25 K2A C26 153.21(11) . 2_557
C25 K2A C26 26.79(11) 2_557 2_557
C26 K2A C26 180.0(3) . 2_557
C33 K2A C32 25.30(11) 2_557 2_557
C33 K2A C32 154.70(11) . 2_557
C25 K2A C32 134.40(12) . 2_557
C25 K2A C32 45.60(12) 2_557 2_557
C26 K2A C32 127.94(15) . 2_557
C26 K2A C32 52.06(15) 2_557 2_557
C33 K2A C32 154.70(11) 2_557 .
C33 K2A C32 25.30(11) . .
C25 K2A C32 45.60(12) . .
C25 K2A C32 134.40(12) 2_557 .
C26 K2A C32 52.06(15) . .
C26 K2A C32 127.94(15) 2_557 .
C32 K2A C32 180.0 2_557 .
C33 K2A C30 127.95(14) 2_557 .
C33 K2A C30 52.06(14) . .
C25 K2A C30 45.33(11) . .
C25 K2A C30 134.67(11) 2_557 .
C26 K2A C30 24.77(11) . .
C26 K2A C30 155.23(11) 2_557 .
C32 K2A C30 136.43(17) 2_557 .
C32 K2A C30 43.57(17) . .
C33 K2A C30 52.05(14) 2_557 2_557
C33 K2A C30 127.94(14) . 2_557
C25 K2A C30 134.67(11) . 2_557
C25 K2A C30 45.33(11) 2_557 2_557
C26 K2A C30 155.23(11) . 2_557
C26 K2A C30 24.77(11) 2_557 2_557
C32 K2A C30 43.57(17) 2_557 2_557
C32 K2A C30 136.43(17) . 2_557
C30 K2A C30 180.0 . 2_557
C33 K2A C31 44.79(13) 2_557 2_557
C33 K2A C31 135.21(13) . 2_557
C25 K2A C31 127.10(12) . 2_557
C25 K2A C31 52.90(12) 2_557 2_557
C26 K2A C31 136.00(15) . 2_557
C26 K2A C31 44.00(15) 2_557 2_557
C32 K2A C31 25.08(15) 2_557 2_557
C32 K2A C31 154.92(15) . 2_557
C30 K2A C31 155.66(16) . 2_557
C30 K2A C31 24.34(16) 2_557 2_557
C33 K2A C31 135.21(13) 2_557 .
C33 K2A C31 44.79(13) . .
C25 K2A C31 52.90(12) . .
C25 K2A C31 127.10(12) 2_557 .
C26 K2A C31 44.00(15) . .
C26 K2A C31 136.00(15) 2_557 .
C32 K2A C31 154.92(15) 2_557 .
C32 K2A C31 25.08(15) . .
C30 K2A C31 24.34(16) . .
C30 K2A C31 155.66(16) 2_557 .
C31 K2A C31 180.0 2_557 .
C40 O1 C37A 98.0(7) . .
C40 O1 C37B 102.9(7) . .
C40 O1 K1 117.6(4) . .
C37A O1 K1 133.1(6) . .
C37B O1 K1 135.0(6) . .
C44 O2 C41B 112.1(7) . .
C44 O2 C41A 92.1(13) . .
C44 O2 K1 137.3(4) . .
C41B O2 K1 107.4(8) . .
C41A O2 K1 127.4(9) . .
C38 C37B O1 104.6(10) . .
C19 K3 C20 30.11(19) . .
C19 K3 C18 27.47(18) . .
C20 K3 C18 49.47(19) . .
C19 K3 C21 50.85(15) . .
C20 K3 C21 28.04(13) . .
C18 K3 C21 56.13(14) . .
C19 K3 C14 47.06(16) . .
C20 K3 C14 54.99(16) . .
C18 K3 C14 25.56(12) . .
C21 K3 C14 46.05(12) . .
C19 K3 C13 56.60(14) . .
C20 K3 C13 47.55(13) . .
C18 K3 C13 46.58(12) . .
C21 K3 C13 25.93(11) . .
C14 K3 C13 25.81(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Si1 1.870(5) .
C2 Si1 1.863(5) .
C3 Si1 1.881(5) .
C4 Si2 1.886(6) .
C5 Si2 1.879(5) .
C6 Si2 1.893(7) .
C7 Si3 1.877(6) .
C8 Si3 1.868(6) .
C9 Si3 1.883(6) .
C10 Si4 1.890(6) .
C11 Si4 1.865(6) .
C12 Si4 1.861(5) .
C13 N3 1.349(4) .
C13 C21 1.429(6) .
C13 C14 1.449(5) .
C13 K3 3.265(4) .
C14 C18 1.389(6) .
C14 C15 1.515(7) .
C14 K3 3.218(5) .
C15 C16 1.539(7) .
C15 C17 1.539(8) .
C18 C19 1.343(8) .
C18 K3 2.911(7) .
C19 C20 1.378(9) .
C19 K3 2.626(10) .
C20 C21 1.404(6) .
C20 K3 2.674(8) .
C21 C22 1.514(6) .
C21 K3 2.986(5) .
C22 C23 1.517(7) .
C22 C24 1.530(8) .
C25 N4 1.359(5) .
C25 C33 1.440(6) .
C25 C26 1.460(6) .
C25 K2A 3.130(4) .
C26 C30 1.372(6) .
C26 C27 1.494(8) .
C26 K2A 3.168(4) .
C27 C29 1.531(7) .
C27 C28 1.538(7) .
C30 C31 1.363(9) .
C30 K2A 3.223(5) .
C31 C32 1.397(8) .
C31 K2A 3.241(5) .
C32 C33 1.381(6) .
C32 K2A 3.189(5) .
C33 C34 1.498(7) .
C33 K2A 3.108(4) .
C34 C36 1.518(7) .
C34 C35 1.516(7) .
C37A O1 1.336(10) .
C37A C38 1.578(13) .
C38 C37B 1.339(12) .
C38 C39 1.428(9) .
C39 C40 1.472(9) .
C40 O1 1.322(7) .
C41A O2 1.48(2) .
C41A C42 1.44(2) .
C41B O2 1.401(17) .
C41B C42 1.56(2) .
C41B K1 3.406(18) .
C42 C43 1.413(10) .
C43 C44 1.500(9) .
C44 O2 1.401(8) .
N1 Si2 1.701(3) .
N1 Si1 1.713(3) .
N1 Th01 2.448(3) .
N2 Si3 1.705(3) .
N2 Si4 1.708(4) .
N2 Th01 2.474(3) .
N3 Th01 2.165(3) .
N3 K1 2.864(3) .
N4 Th01 2.165(3) .
N4 K1 2.840(3) .
Si2 Th01 3.4938(13) .
Si3 Th01 3.5121(13) .
Th01 K1 3.7692(9) .
K1 O1 2.666(4) .
K1 O2 2.715(4) .
K2A C33 3.108(4) 2_557
K2A C25 3.130(4) 2_557
K2A C26 3.168(4) 2_557
K2A C32 3.189(5) 2_557
K2A C30 3.223(5) 2_557
K2A C31 3.241(5) 2_557
O1 C37B 1.544(13) .
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 0.000 0.500 0.500 346 32 ' '
