#------------------------------------------------------------------------------
#$Date: 2020-05-12 01:42:59 +0300 (Tue, 12 May 2020) $
#$Revision: 251950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134940.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_4134940
loop_
_publ_author_name
'Ryan, Austin J.'
'Balasubramani, Sreeganesh'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Formation of the End-on Bound Lanthanide Dinitrogen Complexes,
 [(R2N)3Ln-N=N-Ln(NR2)3]2-, from Divalent [(R2N)3Ln]1- Salts (R = SiMe3).
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01021
_journal_year                    2020
_chemical_formula_sum            'C80 H200 K2 N12 O14 Si12 Tb2'
_chemical_formula_weight         2287.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.9109(17)
_cell_angle_beta                 96.0143(17)
_cell_angle_gamma                104.6636(17)
_cell_formula_units_Z            2
_cell_length_a                   15.437(2)
_cell_length_b                   16.218(2)
_cell_length_c                   26.133(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.35
_cell_volume                     6078.5(13)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         1.623
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       square
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         29882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+1.8589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23503
_reflns_number_total             29882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01021_si_002.cif
_cod_data_source_block           ajr27
_cod_original_cell_volume        6078.6(14)
_cod_database_code               4134940
_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. 
;
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.826
_exptl_absorpt_special_details
; 
  
 Reflections not merged 
   75369 Corrected reflections written to file ajr27s.hkl 
 Estimated minimum and maximum transmission:  0.3842  0.4319 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
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
Tb1 Tb 0.28036(2) 0.65582(2) 0.17809(2) 0.01097(3) Uani 1 1 d . . . . .
Tb2 Tb 0.50254(2) 0.49293(2) 0.27747(2) 0.01106(3) Uani 1 1 d . . . . .
Si1 Si 0.11395(5) 0.45315(4) 0.15906(3) 0.01425(14) Uani 1 1 d . . . . .
Si2 Si 0.04898(5) 0.60933(5) 0.19191(3) 0.01411(14) Uani 1 1 d . . . . .
Si3 Si 0.31272(5) 0.81417(5) 0.29817(3) 0.01623(15) Uani 1 1 d . . . . .
Si4 Si 0.31142(5) 0.88686(5) 0.20306(3) 0.01782(15) Uani 1 1 d . . . . .
Si5 Si 0.43296(5) 0.68734(5) 0.09027(3) 0.01507(15) Uani 1 1 d . . . . .
Si6 Si 0.24037(5) 0.60457(5) 0.03731(3) 0.01564(15) Uani 1 1 d . . . . .
Si7 Si 0.42608(5) 0.26211(5) 0.26524(3) 0.01652(15) Uani 1 1 d . . . . .
Si8 Si 0.31054(5) 0.36839(5) 0.31289(3) 0.01852(16) Uani 1 1 d . . . . .
Si9 Si 0.58631(5) 0.55832(5) 0.41590(3) 0.01921(16) Uani 1 1 d . . . . .
Si10 Si 0.61906(5) 0.70098(5) 0.35972(3) 0.01736(15) Uani 1 1 d . . . . .
Si11 Si 0.71930(5) 0.49336(5) 0.24516(3) 0.01491(15) Uani 1 1 d . . . . .
Si12 Si 0.56804(5) 0.43431(4) 0.15393(3) 0.01409(14) Uani 1 1 d . . . . .
N1 N 0.36925(14) 0.59588(13) 0.21894(8) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.41645(14) 0.56002(13) 0.24112(8) 0.0152(4) Uani 1 1 d . . . . .
N3 N 0.13554(13) 0.56583(13) 0.17505(8) 0.0134(4) Uani 1 1 d . . . . .
N4 N 0.30238(13) 0.79926(13) 0.23043(8) 0.0142(4) Uani 1 1 d . . . . .
N5 N 0.31987(13) 0.65187(13) 0.09424(8) 0.0139(4) Uani 1 1 d . . . . .
N6 N 0.40680(14) 0.36249(13) 0.28663(8) 0.0158(4) Uani 1 1 d . . . . .
N7 N 0.57805(14) 0.59183(13) 0.35836(8) 0.0156(4) Uani 1 1 d . . . . .
N8 N 0.60520(13) 0.46713(13) 0.22182(8) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.21897(17) 0.41649(16) 0.15493(10) 0.0175(5) Uani 1 1 d . . . . .
H1A H 0.2518 0.4411 0.1291 0.026 Uiso 1 1 calc R U . . .
H1B H 0.2022 0.3519 0.1435 0.026 Uiso 1 1 calc R U . . .
H1C H 0.2579 0.4372 0.1900 0.026 Uiso 1 1 calc R U . . .
C2 C 0.05616(17) 0.40267(17) 0.20952(10) 0.0193(6) Uani 1 1 d . . . . .
H2A H 0.0904 0.4335 0.2454 0.029 Uiso 1 1 calc R U . . .
H2B H 0.0539 0.3401 0.2020 0.029 Uiso 1 1 calc R U . . .
H2C H -0.0058 0.4082 0.2073 0.029 Uiso 1 1 calc R U . . .
C3 C 0.04022(18) 0.39680(17) 0.09149(10) 0.0209(6) Uani 1 1 d . . . . .
H3A H -0.0226 0.3975 0.0936 0.031 Uiso 1 1 calc R U . . .
H3B H 0.0424 0.3356 0.0805 0.031 Uiso 1 1 calc R U . . .
H3C H 0.0627 0.4281 0.0653 0.031 Uiso 1 1 calc R U . . .
C4 C -0.06303(16) 0.54998(17) 0.14660(10) 0.0194(6) Uani 1 1 d . . . . .
H4A H -0.0559 0.5491 0.1097 0.029 Uiso 1 1 calc R U . . .
H4B H -0.1083 0.5806 0.1567 0.029 Uiso 1 1 calc R U . . .
H4C H -0.0832 0.4893 0.1498 0.029 Uiso 1 1 calc R U . . .
C5 C 0.03341(18) 0.61196(17) 0.26280(10) 0.0204(6) Uani 1 1 d . . . . .
H5A H 0.0002 0.5529 0.2646 0.031 Uiso 1 1 calc R U . . .
H5B H -0.0011 0.6536 0.2748 0.031 Uiso 1 1 calc R U . . .
H5C H 0.0930 0.6308 0.2857 0.031 Uiso 1 1 calc R U . . .
C6 C 0.06975(17) 0.72612(16) 0.18713(10) 0.0193(6) Uani 1 1 d . . . . .
H6A H 0.1263 0.7629 0.2108 0.029 Uiso 1 1 calc R U . . .
H6B H 0.0191 0.7482 0.1977 0.029 Uiso 1 1 calc R U . . .
H6C H 0.0747 0.7283 0.1503 0.029 Uiso 1 1 calc R U . . .
C7 C 0.21782(18) 0.85005(18) 0.32821(11) 0.0251(6) Uani 1 1 d . . . . .
H7A H 0.2204 0.9097 0.3251 0.038 Uiso 1 1 calc R U . . .
H7B H 0.2246 0.8499 0.3659 0.038 Uiso 1 1 calc R U . . .
H7C H 0.1592 0.8091 0.3092 0.038 Uiso 1 1 calc R U . . .
C8 C 0.31080(19) 0.71039(17) 0.31880(10) 0.0238(6) Uani 1 1 d . . . . .
H8A H 0.2578 0.6627 0.2980 0.036 Uiso 1 1 calc R U . . .
H8B H 0.3072 0.7200 0.3568 0.036 Uiso 1 1 calc R U . . .
H8C H 0.3664 0.6941 0.3123 0.036 Uiso 1 1 calc R U . . .
C9 C 0.42154(18) 0.89856(18) 0.33583(11) 0.0267(7) Uani 1 1 d . . . . .
H9A H 0.4733 0.8828 0.3219 0.040 Uiso 1 1 calc R U . . .
H9B H 0.4269 0.8999 0.3737 0.040 Uiso 1 1 calc R U . . .
H9C H 0.4209 0.9569 0.3315 0.040 Uiso 1 1 calc R U . . .
C10 C 0.24892(19) 0.96689(17) 0.23226(12) 0.0275(7) Uani 1 1 d . . . . .
H10A H 0.1844 0.9356 0.2284 0.041 Uiso 1 1 calc R U . . .
H10B H 0.2555 1.0135 0.2135 0.041 Uiso 1 1 calc R U . . .
H10C H 0.2743 0.9932 0.2701 0.041 Uiso 1 1 calc R U . . .
C11 C 0.26327(18) 0.85255(18) 0.12983(11) 0.0241(6) Uani 1 1 d . . . . .
H11A H 0.2904 0.8084 0.1114 0.036 Uiso 1 1 calc R U . . .
H11B H 0.2771 0.9042 0.1153 0.036 Uiso 1 1 calc R U . . .
H11C H 0.1972 0.8272 0.1247 0.036 Uiso 1 1 calc R U . . .
C12 C 0.43314(18) 0.95380(17) 0.20904(11) 0.0249(6) Uani 1 1 d . . . . .
H12A H 0.4599 0.9795 0.2468 0.037 Uiso 1 1 calc R U . . .
H12B H 0.4349 1.0012 0.1912 0.037 Uiso 1 1 calc R U . . .
H12C H 0.4678 0.9155 0.1922 0.037 Uiso 1 1 calc R U . . .
C13 C 0.46422(18) 0.79317(17) 0.06816(11) 0.0219(6) Uani 1 1 d . . . . .
H13A H 0.4310 0.7833 0.0322 0.033 Uiso 1 1 calc R U . . .
H13B H 0.5297 0.8112 0.0679 0.033 Uiso 1 1 calc R U . . .
H13C H 0.4480 0.8397 0.0929 0.033 Uiso 1 1 calc R U . . .
C14 C 0.50709(17) 0.71050(17) 0.15655(10) 0.0201(6) Uani 1 1 d . . . . .
H14A H 0.4923 0.7564 0.1825 0.030 Uiso 1 1 calc R U . . .
H14B H 0.5710 0.7306 0.1529 0.030 Uiso 1 1 calc R U . . .
H14C H 0.4966 0.6565 0.1688 0.030 Uiso 1 1 calc R U . . .
C15 C 0.47398(19) 0.60688(18) 0.04239(10) 0.0250(6) Uani 1 1 d . . . . .
H15A H 0.4593 0.5498 0.0512 0.037 Uiso 1 1 calc R U . . .
H15B H 0.5399 0.6293 0.0450 0.037 Uiso 1 1 calc R U . . .
H15C H 0.4441 0.5995 0.0060 0.037 Uiso 1 1 calc R U . . .
C16 C 0.12472(17) 0.61415(18) 0.04823(10) 0.0218(6) Uani 1 1 d . . . . .
H16A H 0.1085 0.5915 0.0788 0.033 Uiso 1 1 calc R U . . .
H16B H 0.0800 0.5798 0.0163 0.033 Uiso 1 1 calc R U . . .
H16C H 0.1253 0.6762 0.0553 0.033 Uiso 1 1 calc R U . . .
C17 C 0.23018(19) 0.48432(17) 0.01039(10) 0.0238(6) Uani 1 1 d . . . . .
H17A H 0.2873 0.4780 -0.0009 0.036 Uiso 1 1 calc R U . . .
H17B H 0.1806 0.4587 -0.0202 0.036 Uiso 1 1 calc R U . . .
H17C H 0.2174 0.4535 0.0382 0.036 Uiso 1 1 calc R U . . .
C18 C 0.26321(18) 0.65708(18) -0.01909(10) 0.0218(6) Uani 1 1 d . . . . .
H18A H 0.2677 0.7200 -0.0074 0.033 Uiso 1 1 calc R U . . .
H18B H 0.2134 0.6284 -0.0494 0.033 Uiso 1 1 calc R U . . .
H18C H 0.3204 0.6502 -0.0299 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3616(2) 0.19992(18) 0.19642(10) 0.0259(6) Uani 1 1 d . . . . .
H19A H 0.2962 0.1877 0.1967 0.039 Uiso 1 1 calc R U . . .
H19B H 0.3767 0.1441 0.1854 0.039 Uiso 1 1 calc R U . . .
H19C H 0.3784 0.2356 0.1713 0.039 Uiso 1 1 calc R U . . .
C20 C 0.54900(18) 0.27204(17) 0.26198(11) 0.0231(6) Uani 1 1 d . . . . .
H20A H 0.5696 0.3090 0.2381 0.035 Uiso 1 1 calc R U . . .
H20B H 0.5564 0.2133 0.2484 0.035 Uiso 1 1 calc R U . . .
H20C H 0.5852 0.2990 0.2977 0.035 Uiso 1 1 calc R U . . .
C21 C 0.39590(18) 0.18670(17) 0.31007(11) 0.0221(6) Uani 1 1 d . . . . .
H21A H 0.4270 0.2172 0.3466 0.033 Uiso 1 1 calc R U . . .
H21B H 0.4149 0.1334 0.2977 0.033 Uiso 1 1 calc R U . . .
H21C H 0.3300 0.1702 0.3092 0.033 Uiso 1 1 calc R U . . .
C22 C 0.20383(18) 0.28550(18) 0.27168(12) 0.0276(7) Uani 1 1 d . . . . .
H22A H 0.1981 0.2917 0.2351 0.041 Uiso 1 1 calc R U . . .
H22B H 0.1511 0.2959 0.2870 0.041 Uiso 1 1 calc R U . . .
H22C H 0.2068 0.2258 0.2714 0.041 Uiso 1 1 calc R U . . .
C23 C 0.29121(19) 0.48004(17) 0.32107(11) 0.0240(6) Uani 1 1 d . . . . .
H23A H 0.3456 0.5255 0.3422 0.036 Uiso 1 1 calc R U . . .
H23B H 0.2393 0.4822 0.3394 0.036 Uiso 1 1 calc R U . . .
H23C H 0.2787 0.4907 0.2859 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3126(2) 0.34963(19) 0.38166(11) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.3154 0.2894 0.3801 0.045 Uiso 1 1 calc R U . . .
H24B H 0.2573 0.3577 0.3948 0.045 Uiso 1 1 calc R U . . .
H24C H 0.3660 0.3920 0.4058 0.045 Uiso 1 1 calc R U . . .
C25 C 0.57611(19) 0.43734(17) 0.40299(10) 0.0229(6) Uani 1 1 d . . . . .
H25A H 0.5209 0.4036 0.3771 0.034 Uiso 1 1 calc R U . . .
H25B H 0.5728 0.4196 0.4364 0.034 Uiso 1 1 calc R U . . .
H25C H 0.6293 0.4257 0.3887 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6978(2) 0.6130(2) 0.46281(11) 0.0326(7) Uani 1 1 d . . . . .
H26A H 0.7478 0.6046 0.4440 0.049 Uiso 1 1 calc R U . . .
H26B H 0.6988 0.5867 0.4931 0.049 Uiso 1 1 calc R U . . .
H26C H 0.7047 0.6763 0.4758 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4972(2) 0.5820(2) 0.45586(11) 0.0336(7) Uani 1 1 d . . . . .
H27A H 0.5014 0.6450 0.4630 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5067 0.5662 0.4897 0.050 Uiso 1 1 calc R U . . .
H27C H 0.4369 0.5472 0.4358 0.050 Uiso 1 1 calc R U . . .
C28 C 0.59243(18) 0.72455(17) 0.29394(10) 0.0205(6) Uani 1 1 d . . . . .
H28A H 0.6111 0.6842 0.2663 0.031 Uiso 1 1 calc R U . . .
H28B H 0.6253 0.7856 0.2958 0.031 Uiso 1 1 calc R U . . .
H28C H 0.5269 0.7161 0.2853 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5746(2) 0.77745(19) 0.40864(11) 0.0298(7) Uani 1 1 d . . . . .
H29A H 0.5081 0.7574 0.4021 0.045 Uiso 1 1 calc R U . . .
H29B H 0.5950 0.8374 0.4042 0.045 Uiso 1 1 calc R U . . .
H29C H 0.5977 0.7774 0.4450 0.045 Uiso 1 1 calc R U . . .
C30 C 0.74725(18) 0.74337(18) 0.37869(11) 0.0264(6) Uani 1 1 d . . . . .
H30A H 0.7642 0.7612 0.4176 0.040 Uiso 1 1 calc R U . . .
H30B H 0.7697 0.7942 0.3644 0.040 Uiso 1 1 calc R U . . .
H30C H 0.7742 0.6966 0.3639 0.040 Uiso 1 1 calc R U . . .
C31 C 0.78034(17) 0.60845(17) 0.24293(11) 0.0216(6) Uani 1 1 d . . . . .
H31A H 0.7734 0.6126 0.2060 0.032 Uiso 1 1 calc R U . . .
H31B H 0.8450 0.6218 0.2573 0.032 Uiso 1 1 calc R U . . .
H31C H 0.7544 0.6508 0.2644 0.032 Uiso 1 1 calc R U . . .
C32 C 0.74685(18) 0.49074(18) 0.31649(10) 0.0216(6) Uani 1 1 d . . . . .
H32A H 0.7196 0.5305 0.3391 0.032 Uiso 1 1 calc R U . . .
H32B H 0.8129 0.5099 0.3279 0.032 Uiso 1 1 calc R U . . .
H32C H 0.7223 0.4305 0.3197 0.032 Uiso 1 1 calc R U . . .
C33 C 0.77670(17) 0.41339(17) 0.20885(11) 0.0208(6) Uani 1 1 d . . . . .
H33A H 0.7464 0.3536 0.2108 0.031 Uiso 1 1 calc R U . . .
H33B H 0.8407 0.4301 0.2254 0.031 Uiso 1 1 calc R U . . .
H33C H 0.7727 0.4151 0.1714 0.031 Uiso 1 1 calc R U . . .
C34 C 0.44616(17) 0.43013(17) 0.13570(10) 0.0192(6) Uani 1 1 d . . . . .
H34A H 0.4087 0.3936 0.1550 0.029 Uiso 1 1 calc R U . . .
H34B H 0.4262 0.4046 0.0973 0.029 Uiso 1 1 calc R U . . .
H34C H 0.4398 0.4900 0.1453 0.029 Uiso 1 1 calc R U . . .
C35 C 0.63597(18) 0.50920(17) 0.11774(10) 0.0205(6) Uani 1 1 d . . . . .
H35A H 0.6357 0.5701 0.1329 0.031 Uiso 1 1 calc R U . . .
H35B H 0.6089 0.4908 0.0799 0.031 Uiso 1 1 calc R U . . .
H35C H 0.6987 0.5057 0.1216 0.031 Uiso 1 1 calc R U . . .
C36 C 0.57053(18) 0.31826(16) 0.12193(10) 0.0193(6) Uani 1 1 d . . . . .
H36A H 0.6334 0.3154 0.1262 0.029 Uiso 1 1 calc R U . . .
H36B H 0.5451 0.3024 0.0839 0.029 Uiso 1 1 calc R U . . .
H36C H 0.5343 0.2769 0.1391 0.029 Uiso 1 1 calc R U . . .
K1 K 1.15921(4) 0.77472(4) 0.54647(2) 0.01909(12) Uani 1 1 d . . . . .
O1 O 1.05221(12) 0.85880(12) 0.49293(7) 0.0250(4) Uani 1 1 d . . . . .
O2 O 1.19932(13) 0.95863(12) 0.57701(8) 0.0286(5) Uani 1 1 d . . . . .
O3 O 1.01081(13) 0.63082(12) 0.55660(7) 0.0256(4) Uani 1 1 d . . . . .
O4 O 1.13572(12) 0.74444(11) 0.64741(7) 0.0208(4) Uani 1 1 d . . . . .
O5 O 1.21328(13) 0.68704(13) 0.45450(7) 0.0298(5) Uani 1 1 d . . . . .
O6 O 1.34080(13) 0.77410(13) 0.54813(7) 0.0274(5) Uani 1 1 d . . . . .
N9 N 1.01651(16) 0.66735(16) 0.44985(9) 0.0262(5) Uani 1 1 d . . . . .
N10 N 1.30119(15) 0.88109(15) 0.64402(9) 0.0217(5) Uani 1 1 d . . . . .
C37 C 0.96077(19) 0.72214(19) 0.43476(11) 0.0282(7) Uani 1 1 d . . . . .
H37A H 0.9142 0.7234 0.4580 0.034 Uiso 1 1 calc R U . . .
H37B H 0.9287 0.6945 0.3976 0.034 Uiso 1 1 calc R U . . .
C38 C 1.0142(2) 0.8151(2) 0.43879(11) 0.0305(7) Uani 1 1 d . . . . .
H38A H 1.0634 0.8149 0.4173 0.037 Uiso 1 1 calc R U . . .
H38B H 0.9741 0.8467 0.4247 0.037 Uiso 1 1 calc R U . . .
C39 C 1.1016(2) 0.9484(2) 0.49820(14) 0.0431(9) Uani 1 1 d . . . . .
H39A H 1.0622 0.9783 0.4817 0.052 Uiso 1 1 calc R U . . .
H39B H 1.1547 0.9504 0.4798 0.052 Uiso 1 1 calc R U . . .
C40 C 1.1326(2) 0.9938(2) 0.55576(14) 0.0436(9) Uani 1 1 d . . . . .
H40A H 1.1586 1.0580 0.5603 0.052 Uiso 1 1 calc R U . . .
H40B H 1.0804 0.9852 0.5750 0.052 Uiso 1 1 calc R U . . .
C41 C 1.2345(2) 1.00105(19) 0.63193(12) 0.0317(7) Uani 1 1 d . . . . .
H41A H 1.1888 0.9822 0.6541 0.038 Uiso 1 1 calc R U . . .
H41B H 1.2490 1.0659 0.6380 0.038 Uiso 1 1 calc R U . . .
C42 C 1.31875(19) 0.97588(18) 0.64694(12) 0.0296(7) Uani 1 1 d . . . . .
H42A H 1.3620 0.9917 0.6229 0.035 Uiso 1 1 calc R U . . .
H42B H 1.3478 1.0105 0.6837 0.035 Uiso 1 1 calc R U . . .
C43 C 0.9585(2) 0.58984(19) 0.46277(11) 0.0322(7) Uani 1 1 d . . . . .
H43A H 0.9913 0.5444 0.4611 0.039 Uiso 1 1 calc R U . . .
H43B H 0.9027 0.5646 0.4355 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9318(2) 0.61090(19) 0.51700(11) 0.0298(7) Uani 1 1 d . . . . .
H44A H 0.9068 0.6621 0.5213 0.036 Uiso 1 1 calc R U . . .
H44B H 0.8845 0.5598 0.5210 0.036 Uiso 1 1 calc R U . . .
C45 C 0.98968(19) 0.64601(19) 0.60906(10) 0.0269(7) Uani 1 1 d . . . . .
H45A H 0.9429 0.5938 0.6123 0.032 Uiso 1 1 calc R U . . .
H45B H 0.9652 0.6975 0.6164 0.032 Uiso 1 1 calc R U . . .
C46 C 1.0742(2) 0.66300(18) 0.64832(11) 0.0272(7) Uani 1 1 d . . . . .
H46A H 1.0592 0.6662 0.6845 0.033 Uiso 1 1 calc R U . . .
H46B H 1.1023 0.6144 0.6388 0.033 Uiso 1 1 calc R U . . .
C47 C 1.21703(19) 0.76740(19) 0.68549(11) 0.0278(7) Uani 1 1 d . . . . .
H47A H 1.2557 0.7293 0.6731 0.033 Uiso 1 1 calc R U . . .
H47B H 1.2018 0.7585 0.7201 0.033 Uiso 1 1 calc R U . . .
C48 C 1.2672(2) 0.86264(19) 0.69197(11) 0.0274(7) Uani 1 1 d . . . . .
H48A H 1.2261 0.8992 0.7021 0.033 Uiso 1 1 calc R U . . .
H48B H 1.3193 0.8806 0.7216 0.033 Uiso 1 1 calc R U . . .
C49 C 1.0623(2) 0.6385(2) 0.40519(11) 0.0355(8) Uani 1 1 d . . . . .
H49A H 1.0800 0.6871 0.3878 0.043 Uiso 1 1 calc R U . . .
H49B H 1.0186 0.5878 0.3785 0.043 Uiso 1 1 calc R U . . .
C50 C 1.1458(2) 0.6117(2) 0.42151(12) 0.0358(8) Uani 1 1 d . . . . .
H50A H 1.1301 0.5658 0.4412 0.043 Uiso 1 1 calc R U . . .
H50B H 1.1692 0.5868 0.3895 0.043 Uiso 1 1 calc R U . . .
C51 C 1.2983(2) 0.6689(2) 0.46466(12) 0.0353(8) Uani 1 1 d . . . . .
H51A H 1.3183 0.6479 0.4306 0.042 Uiso 1 1 calc R U . . .
H51B H 1.2917 0.6220 0.4838 0.042 Uiso 1 1 calc R U . . .
C52 C 1.3666(2) 0.7507(2) 0.49740(12) 0.0343(8) Uani 1 1 d . . . . .
H52A H 1.4274 0.7409 0.5017 0.041 Uiso 1 1 calc R U . . .
H52B H 1.3696 0.7990 0.4796 0.041 Uiso 1 1 calc R U . . .
C53 C 1.40971(19) 0.8450(2) 0.58436(11) 0.0319(7) Uani 1 1 d . . . . .
H53A H 1.4142 0.9004 0.5734 0.038 Uiso 1 1 calc R U . . .
H53B H 1.4692 0.8325 0.5843 0.038 Uiso 1 1 calc R U . . .
C54 C 1.38513(19) 0.8548(2) 0.63946(11) 0.0282(7) Uani 1 1 d . . . . .
H54A H 1.3778 0.7980 0.6490 0.034 Uiso 1 1 calc R U . . .
H54B H 1.4358 0.8996 0.6654 0.034 Uiso 1 1 calc R U . . .
K2 K 1.19067(4) 1.04037(3) 0.91747(2) 0.01755(12) Uani 1 1 d . . . . .
O7 O 1.32732(13) 1.03788(12) 0.99929(7) 0.0247(4) Uani 1 1 d . . . . .
O8 O 1.23554(13) 1.17013(12) 1.01592(7) 0.0258(4) Uani 1 1 d . . . . .
O9 O 1.07355(12) 0.86770(12) 0.90378(7) 0.0242(4) Uani 1 1 d . . . . .
O10 O 0.99557(12) 1.00641(12) 0.90196(7) 0.0247(4) Uani 1 1 d . . . . .
O11 O 1.28405(12) 0.99850(11) 0.82941(7) 0.0193(4) Uani 1 1 d . . . . .
O12 O 1.22653(12) 1.15552(11) 0.85173(7) 0.0208(4) Uani 1 1 d . . . . .
N11 N 1.27343(15) 0.88675(14) 0.90628(8) 0.0186(5) Uani 1 1 d . . . . .
N12 N 1.10733(15) 1.19065(14) 0.92994(8) 0.0206(5) Uani 1 1 d . . . . .
C4AA C 1.2209(2) 1.25320(17) 1.01398(11) 0.0293(7) Uani 1 1 d . . . . .
H4AA H 1.2644 1.2832 0.9940 0.035 Uiso 1 1 calc R U . . .
H4AB H 1.2309 1.2916 1.0506 0.035 Uiso 1 1 calc R U . . .
C55 C 1.35016(19) 0.90533(18) 0.95010(10) 0.0247(6) Uani 1 1 d . . . . .
H55A H 1.4057 0.9413 0.9411 0.030 Uiso 1 1 calc R U . . .
H55B H 1.3609 0.8489 0.9532 0.030 Uiso 1 1 calc R U . . .
C56 C 1.3343(2) 0.95339(18) 1.00313(11) 0.0283(7) Uani 1 1 d . . . . .
H56A H 1.2776 0.9195 1.0121 0.034 Uiso 1 1 calc R U . . .
H56B H 1.3854 0.9603 1.0315 0.034 Uiso 1 1 calc R U . . .
C57 C 1.3329(2) 1.09536(19) 1.05029(11) 0.0314(7) Uani 1 1 d . . . . .
H57A H 1.3917 1.1040 1.0729 0.038 Uiso 1 1 calc R U . . .
H57B H 1.2834 1.0691 1.0682 0.038 Uiso 1 1 calc R U . . .
C58 C 1.3245(2) 1.18202(19) 1.04307(11) 0.0325(7) Uani 1 1 d . . . . .
H58A H 1.3357 1.2250 1.0782 0.039 Uiso 1 1 calc R U . . .
H58B H 1.3703 1.2055 1.0222 0.039 Uiso 1 1 calc R U . . .
C60 C 1.1251(2) 1.23762(18) 0.98694(11) 0.0263(7) Uani 1 1 d . . . . .
H60A H 1.0827 1.2029 1.0055 0.032 Uiso 1 1 calc R U . . .
H60B H 1.1123 1.2953 0.9905 0.032 Uiso 1 1 calc R U . . .
C61 C 1.20086(19) 0.80838(17) 0.90780(11) 0.0239(6) Uani 1 1 d . . . . .
H61A H 1.1943 0.8110 0.9454 0.029 Uiso 1 1 calc R U . . .
H61B H 1.2193 0.7548 0.8934 0.029 Uiso 1 1 calc R U . . .
C62 C 1.11035(19) 0.80044(17) 0.87673(11) 0.0253(6) Uani 1 1 d . . . . .
H62A H 1.1176 0.8071 0.8405 0.030 Uiso 1 1 calc R U . . .
H62B H 1.0682 0.7414 0.8732 0.030 Uiso 1 1 calc R U . . .
C63 C 0.98159(19) 0.85338(18) 0.88064(12) 0.0284(7) Uani 1 1 d . . . . .
H63A H 0.9443 0.7953 0.8830 0.034 Uiso 1 1 calc R U . . .
H63B H 0.9779 0.8530 0.8425 0.034 Uiso 1 1 calc R U . . .
C64 C 0.9460(2) 0.92467(18) 0.90926(12) 0.0279(7) Uani 1 1 d . . . . .
H64A H 0.8807 0.9124 0.8951 0.033 Uiso 1 1 calc R U . . .
H64B H 0.9525 0.9271 0.9477 0.033 Uiso 1 1 calc R U . . .
C65 C 0.9612(2) 1.07682(19) 0.92599(12) 0.0283(7) Uani 1 1 d . . . . .
H65A H 0.9723 1.0873 0.9652 0.034 Uiso 1 1 calc R U . . .
H65B H 0.8948 1.0612 0.9136 0.034 Uiso 1 1 calc R U . . .
C66 C 1.00859(19) 1.15909(18) 0.91067(11) 0.0268(6) Uani 1 1 d . . . . .
H66A H 0.9975 1.1471 0.8713 0.032 Uiso 1 1 calc R U . . .
H66B H 0.9813 1.2066 0.9250 0.032 Uiso 1 1 calc R U . . .
C67 C 1.30624(19) 0.87218(17) 0.85491(10) 0.0213(6) Uani 1 1 d . . . . .
H67A H 1.2542 0.8377 0.8262 0.026 Uiso 1 1 calc R U . . .
H67B H 1.3498 0.8369 0.8560 0.026 Uiso 1 1 calc R U . . .
C68 C 1.35172(18) 0.95683(17) 0.84204(10) 0.0199(6) Uani 1 1 d . . . . .
H68A H 1.3973 0.9963 0.8730 0.024 Uiso 1 1 calc R U . . .
H68B H 1.3833 0.9444 0.8114 0.024 Uiso 1 1 calc R U . . .
C69 C 1.32314(18) 1.07640(17) 0.81306(10) 0.0210(6) Uani 1 1 d . . . . .
H69A H 1.3492 1.0604 0.7805 0.025 Uiso 1 1 calc R U . . .
H69B H 1.3728 1.1172 0.8414 0.025 Uiso 1 1 calc R U . . .
C70 C 1.25200(18) 1.12101(17) 0.80227(10) 0.0206(6) Uani 1 1 d . . . . .
H70A H 1.2763 1.1693 0.7857 0.025 Uiso 1 1 calc R U . . .
H70B H 1.1985 1.0782 0.7775 0.025 Uiso 1 1 calc R U . . .
C71 C 1.1626(2) 1.20425(18) 0.84523(11) 0.0258(6) Uani 1 1 d . . . . .
H71A H 1.1036 1.1636 0.8252 0.031 Uiso 1 1 calc R U . . .
H71B H 1.1850 1.2476 0.8248 0.031 Uiso 1 1 calc R U . . .
C72 C 1.1503(2) 1.25147(18) 0.89928(11) 0.0260(6) Uani 1 1 d . . . . .
H72A H 1.2104 1.2886 0.9198 0.031 Uiso 1 1 calc R U . . .
H72B H 1.1122 1.2910 0.8948 0.031 Uiso 1 1 calc R U . . .
O13 O 1.25484(16) 1.07050(14) 0.44974(9) 0.0435(6) Uani 1 1 d . . . . .
C73 C 1.3440(2) 1.0625(2) 0.44734(14) 0.0516(10) Uani 1 1 d . . . . .
H73A H 1.3894 1.1203 0.4641 0.062 Uiso 1 1 calc R U . . .
H73B H 1.3514 1.0436 0.4097 0.062 Uiso 1 1 calc R U . . .
C74 C 1.3590(3) 0.9953(3) 0.47629(14) 0.0580(11) Uani 1 1 d . . . . .
H74A H 1.3162 0.9375 0.4583 0.087 Uiso 1 1 calc R U . . .
H74B H 1.3492 1.0131 0.5131 0.087 Uiso 1 1 calc R U . . .
H74C H 1.4214 0.9916 0.4763 0.087 Uiso 1 1 calc R U . . .
C75 C 1.2361(3) 1.1324(2) 0.42309(16) 0.0605(12) Uani 1 1 d . . . . .
H75A H 1.2417 1.1139 0.3851 0.073 Uiso 1 1 calc R U . . .
H75B H 1.2803 1.1910 0.4392 0.073 Uiso 1 1 calc R U . . .
C76 C 1.1415(3) 1.1377(3) 0.42754(17) 0.0748(15) Uani 1 1 d . . . . .
H76A H 1.0978 1.0804 0.4096 0.112 Uiso 1 1 calc R U . . .
H76B H 1.1292 1.1829 0.4108 0.112 Uiso 1 1 calc R U . . .
H76C H 1.1357 1.1534 0.4652 0.112 Uiso 1 1 calc R U . . .
O14 O 1.03737(12) 1.00853(12) 0.71556(8) 0.0255(4) Uani 1 1 d . . . . .
C77 C 0.9903(2) 1.07152(19) 0.70896(13) 0.0326(7) Uani 1 1 d . . . . .
H77A H 0.9709 1.0953 0.7428 0.039 Uiso 1 1 calc R U . . .
H77B H 0.9354 1.0431 0.6812 0.039 Uiso 1 1 calc R U . . .
C78 C 1.0528(2) 1.1449(2) 0.69288(12) 0.0335(7) Uani 1 1 d . . . . .
H78A H 1.0731 1.1206 0.6600 0.050 Uiso 1 1 calc R U . . .
H78B H 1.1056 1.1743 0.7212 0.050 Uiso 1 1 calc R U . . .
H78C H 1.0205 1.1876 0.6869 0.050 Uiso 1 1 calc R U . . .
C79 C 0.9840(2) 0.9383(2) 0.73346(13) 0.0327(7) Uani 1 1 d . . . . .
H79A H 0.9263 0.9086 0.7081 0.039 Uiso 1 1 calc R U . . .
H79B H 0.9694 0.9618 0.7688 0.039 Uiso 1 1 calc R U . . .
C80 C 1.0379(2) 0.87393(19) 0.73704(13) 0.0341(7) Uani 1 1 d . . . . .
H80A H 1.0531 0.8519 0.7020 0.051 Uiso 1 1 calc R U . . .
H80B H 1.0019 0.8244 0.7485 0.051 Uiso 1 1 calc R U . . .
H80C H 1.0941 0.9035 0.7629 0.051 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
N1 Tb1 N3 103.47(7) . . ?
N1 Tb1 N5 106.89(7) . . ?
N3 Tb1 N5 113.22(7) . . ?
N1 Tb1 N4 107.61(7) . . ?
N3 Tb1 N4 111.72(7) . . ?
N5 Tb1 N4 113.17(7) . . ?
N2 Tb2 N8 107.70(7) . . ?
N2 Tb2 N7 105.45(7) . . ?
N8 Tb2 N7 110.35(7) . . ?
N2 Tb2 N6 107.00(7) . . ?
N8 Tb2 N6 112.27(7) . . ?
N7 Tb2 N6 113.61(7) . . ?
N3 Si1 C1 113.12(11) . . ?
N3 Si1 C2 112.29(11) . . ?
C1 Si1 C2 106.10(12) . . ?
N3 Si1 C3 112.94(11) . . ?
C1 Si1 C3 104.37(12) . . ?
C2 Si1 C3 107.41(12) . . ?
N3 Si2 C6 112.65(11) . . ?
N3 Si2 C4 113.55(11) . . ?
C6 Si2 C4 103.64(12) . . ?
N3 Si2 C5 111.77(11) . . ?
C6 Si2 C5 105.83(12) . . ?
C4 Si2 C5 108.82(12) . . ?
N4 Si3 C8 112.79(11) . . ?
N4 Si3 C9 112.94(12) . . ?
C8 Si3 C9 106.17(13) . . ?
N4 Si3 C7 114.57(12) . . ?
C8 Si3 C7 103.43(13) . . ?
C9 Si3 C7 106.09(12) . . ?
N4 Si4 C11 112.90(11) . . ?
N4 Si4 C10 114.73(11) . . ?
C11 Si4 C10 103.74(13) . . ?
N4 Si4 C12 112.61(12) . . ?
C11 Si4 C12 105.65(13) . . ?
C10 Si4 C12 106.37(12) . . ?
N5 Si5 C15 114.48(11) . . ?
N5 Si5 C14 111.54(11) . . ?
C15 Si5 C14 105.97(12) . . ?
N5 Si5 C13 113.27(11) . . ?
C15 Si5 C13 104.88(12) . . ?
C14 Si5 C13 105.99(12) . . ?
N5 Si6 C16 112.05(11) . . ?
N5 Si6 C17 112.17(11) . . ?
C16 Si6 C17 107.77(12) . . ?
N5 Si6 C18 114.47(11) . . ?
C16 Si6 C18 103.70(12) . . ?
C17 Si6 C18 106.06(12) . . ?
N6 Si7 C20 112.41(11) . . ?
N6 Si7 C19 112.53(12) . . ?
C20 Si7 C19 106.08(13) . . ?
N6 Si7 C21 113.93(11) . . ?
C20 Si7 C21 104.36(12) . . ?
C19 Si7 C21 106.87(12) . . ?
N6 Si8 C23 112.33(11) . . ?
N6 Si8 C22 113.62(12) . . ?
C23 Si8 C22 106.72(13) . . ?
N6 Si8 C24 114.22(12) . . ?
C23 Si8 C24 104.21(13) . . ?
C22 Si8 C24 104.92(13) . . ?
N7 Si9 C27 111.64(12) . . ?
N7 Si9 C25 112.45(11) . . ?
C27 Si9 C25 108.24(13) . . ?
N7 Si9 C26 114.77(12) . . ?
C27 Si9 C26 105.23(14) . . ?
C25 Si9 C26 103.90(13) . . ?
N7 Si10 C28 113.37(11) . . ?
N7 Si10 C29 114.10(12) . . ?
C28 Si10 C29 105.61(13) . . ?
N7 Si10 C30 112.62(12) . . ?
C28 Si10 C30 105.12(12) . . ?
C29 Si10 C30 105.21(13) . . ?
N8 Si11 C32 113.77(11) . . ?
N8 Si11 C31 111.58(11) . . ?
C32 Si11 C31 105.36(12) . . ?
N8 Si11 C33 113.63(11) . . ?
C32 Si11 C33 102.80(12) . . ?
C31 Si11 C33 109.04(12) . . ?
N8 Si12 C34 112.51(11) . . ?
N8 Si12 C35 112.74(11) . . ?
C34 Si12 C35 106.95(12) . . ?
N8 Si12 C36 113.60(11) . . ?
C34 Si12 C36 103.35(12) . . ?
C35 Si12 C36 107.00(12) . . ?
N2 N1 Tb1 177.89(17) . . ?
N1 N2 Tb2 177.41(17) . . ?
Si2 N3 Si1 118.06(11) . . ?
Si2 N3 Tb1 121.44(10) . . ?
Si1 N3 Tb1 120.42(10) . . ?
Si4 N4 Si3 120.80(12) . . ?
Si4 N4 Tb1 121.87(10) . . ?
Si3 N4 Tb1 117.30(10) . . ?
Si6 N5 Si5 120.19(12) . . ?
Si6 N5 Tb1 121.35(10) . . ?
Si5 N5 Tb1 118.12(10) . . ?
Si7 N6 Si8 119.57(12) . . ?
Si7 N6 Tb2 122.63(11) . . ?
Si8 N6 Tb2 117.72(10) . . ?
Si9 N7 Si10 120.48(12) . . ?
Si9 N7 Tb2 121.28(11) . . ?
Si10 N7 Tb2 118.11(10) . . ?
Si11 N8 Si12 118.63(11) . . ?
Si11 N8 Tb2 122.09(10) . . ?
Si12 N8 Tb2 118.71(10) . . ?
O2 K1 O6 94.68(6) . . ?
O2 K1 O5 121.33(6) . . ?
O6 K1 O5 59.90(6) . . ?
O2 K1 O4 97.58(6) . . ?
O6 K1 O4 99.51(5) . . ?
O5 K1 O4 135.60(6) . . ?
O2 K1 O1 60.72(6) . . ?
O6 K1 O1 131.56(6) . . ?
O5 K1 O1 96.04(6) . . ?
O4 K1 O1 123.15(6) . . ?
O2 K1 O3 134.10(6) . . ?
O6 K1 O3 125.92(6) . . ?
O5 K1 O3 99.31(6) . . ?
O4 K1 O3 59.15(5) . . ?
O1 K1 O3 97.34(6) . . ?
O2 K1 N9 120.46(6) . . ?
O6 K1 N9 120.22(6) . . ?
O5 K1 N9 60.57(6) . . ?
O4 K1 N9 119.12(6) . . ?
O1 K1 N9 60.05(6) . . ?
O3 K1 N9 60.27(6) . . ?
O2 K1 N10 59.92(6) . . ?
O6 K1 N10 60.05(6) . . ?
O5 K1 N10 119.75(6) . . ?
O4 K1 N10 60.26(6) . . ?
O1 K1 N10 120.26(6) . . ?
O3 K1 N10 119.11(6) . . ?
N9 K1 N10 179.38(7) . . ?
C38 O1 C39 110.7(2) . . ?
C38 O1 K1 115.99(16) . . ?
C39 O1 K1 110.53(16) . . ?
C40 O2 C41 112.5(2) . . ?
C40 O2 K1 115.38(16) . . ?
C41 O2 K1 116.80(16) . . ?
C45 O3 C44 111.7(2) . . ?
C45 O3 K1 111.58(14) . . ?
C44 O3 K1 113.06(15) . . ?
C46 O4 C47 112.0(2) . . ?
C46 O4 K1 117.46(15) . . ?
C47 O4 K1 115.75(15) . . ?
C50 O5 C51 111.5(2) . . ?
C50 O5 K1 115.14(16) . . ?
C51 O5 K1 114.06(15) . . ?
C52 O6 C53 111.8(2) . . ?
C52 O6 K1 115.59(16) . . ?
C53 O6 K1 118.51(15) . . ?
C37 N9 C49 109.1(2) . . ?
C37 N9 C43 109.8(2) . . ?
C49 N9 C43 110.0(2) . . ?
C37 N9 K1 109.54(16) . . ?
C49 N9 K1 109.00(17) . . ?
C43 N9 K1 109.28(15) . . ?
C48 N10 C54 109.6(2) . . ?
C48 N10 C42 109.9(2) . . ?
C54 N10 C42 110.1(2) . . ?
C48 N10 K1 109.12(15) . . ?
C54 N10 K1 108.81(16) . . ?
C42 N10 K1 109.21(16) . . ?
N9 C37 C38 113.7(2) . . ?
O1 C38 C37 109.4(2) . . ?
O1 C39 C40 108.9(3) . . ?
O2 C40 C39 109.2(3) . . ?
O2 C41 C42 108.3(2) . . ?
N10 C42 C41 113.3(2) . . ?
N9 C43 C44 113.4(2) . . ?
O3 C44 C43 108.5(2) . . ?
O3 C45 C46 109.1(2) . . ?
O4 C46 C45 108.5(2) . . ?
O4 C47 C48 108.8(2) . . ?
N10 C48 C47 114.2(2) . . ?
N9 C49 C50 113.9(2) . . ?
O5 C50 C49 109.0(2) . . ?
O5 C51 C52 109.0(2) . . ?
O6 C52 C51 108.6(2) . . ?
O6 C53 C54 108.5(2) . . ?
N10 C54 C53 113.4(2) . . ?
O12 K2 O8 97.39(6) . . ?
O12 K2 O9 134.61(6) . . ?
O8 K2 O9 122.49(6) . . ?
O12 K2 O7 121.85(6) . . ?
O8 K2 O7 59.87(5) . . ?
O9 K2 O7 98.28(6) . . ?
O12 K2 O11 60.44(5) . . ?
O8 K2 O11 134.79(6) . . ?
O9 K2 O11 97.32(5) . . ?
O7 K2 O11 96.87(5) . . ?
O12 K2 O10 97.52(5) . . ?
O8 K2 O10 98.73(6) . . ?
O9 K2 O10 58.79(5) . . ?
O7 K2 O10 135.76(6) . . ?
O11 K2 O10 121.54(5) . . ?
O12 K2 N12 60.89(6) . . ?
O8 K2 N12 61.11(6) . . ?
O9 K2 N12 117.92(6) . . ?
O7 K2 N12 120.66(6) . . ?
O11 K2 N12 120.71(6) . . ?
O10 K2 N12 59.62(6) . . ?
O12 K2 N11 120.11(6) . . ?
O8 K2 N11 118.46(6) . . ?
O9 K2 N11 61.42(6) . . ?
O7 K2 N11 59.03(5) . . ?
O11 K2 N11 60.27(5) . . ?
O10 K2 N11 119.82(6) . . ?
N12 K2 N11 179.00(6) . . ?
C56 O7 C57 111.9(2) . . ?
C56 O7 K2 116.84(15) . . ?
C57 O7 K2 115.43(16) . . ?
C58 O8 C4AA 111.0(2) . . ?
C58 O8 K2 112.66(15) . . ?
C4AA O8 K2 115.54(15) . . ?
C63 O9 C62 111.1(2) . . ?
C63 O9 K2 115.71(15) . . ?
C62 O9 K2 112.15(14) . . ?
C64 O10 C65 111.7(2) . . ?
C64 O10 K2 115.64(15) . . ?
C65 O10 K2 116.95(16) . . ?
C68 O11 C69 110.81(19) . . ?
C68 O11 K2 111.87(14) . . ?
C69 O11 K2 110.28(14) . . ?
C70 O12 C71 111.54(19) . . ?
C70 O12 K2 116.07(14) . . ?
C71 O12 K2 116.40(15) . . ?
C67 N11 C61 110.5(2) . . ?
C67 N11 C55 109.3(2) . . ?
C61 N11 C55 110.0(2) . . ?
C67 N11 K2 108.91(14) . . ?
C61 N11 K2 107.15(15) . . ?
C55 N11 K2 111.03(15) . . ?
C66 N12 C60 109.4(2) . . ?
C66 N12 C72 109.3(2) . . ?
C60 N12 C72 109.5(2) . . ?
C66 N12 K2 111.47(15) . . ?
C60 N12 K2 108.32(15) . . ?
C72 N12 K2 108.87(15) . . ?
O8 C4AA C60 109.1(2) . . ?
N11 C55 C56 113.3(2) . . ?
O7 C56 C55 108.1(2) . . ?
O7 C57 C58 108.8(2) . . ?
O8 C58 C57 109.2(2) . . ?
N12 C60 C4AA 113.7(2) . . ?
N11 C61 C62 113.7(2) . . ?
O9 C62 C61 109.5(2) . . ?
O9 C63 C64 109.7(2) . . ?
O10 C64 C63 109.0(2) . . ?
O10 C65 C66 108.8(2) . . ?
N12 C66 C65 114.1(2) . . ?
N11 C67 C68 112.8(2) . . ?
O11 C68 C67 108.7(2) . . ?
O11 C69 C70 109.9(2) . . ?
O12 C70 C69 108.1(2) . . ?
O12 C71 C72 109.1(2) . . ?
N12 C72 C71 113.1(2) . . ?
C75 O13 C73 112.0(3) . . ?
O13 C73 C74 109.0(3) . . ?
O13 C75 C76 109.0(3) . . ?
C77 O14 C79 112.3(2) . . ?
O14 C77 C78 108.6(2) . . ?
O14 C79 C80 108.2(2) . . ?
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
Tb1 N1 2.191(2) . ?
Tb1 N3 2.3223(19) . ?
Tb1 N5 2.327(2) . ?
Tb1 N4 2.3406(19) . ?
Tb2 N2 2.187(2) . ?
Tb2 N8 2.3126(19) . ?
Tb2 N7 2.329(2) . ?
Tb2 N6 2.331(2) . ?
Si1 N3 1.716(2) . ?
Si1 C1 1.868(3) . ?
Si1 C2 1.888(3) . ?
Si1 C3 1.892(3) . ?
Si2 N3 1.714(2) . ?
Si2 C6 1.874(3) . ?
Si2 C4 1.881(3) . ?
Si2 C5 1.885(3) . ?
Si3 N4 1.717(2) . ?
Si3 C8 1.873(3) . ?
Si3 C9 1.884(3) . ?
Si3 C7 1.889(3) . ?
Si4 N4 1.710(2) . ?
Si4 C11 1.882(3) . ?
Si4 C10 1.883(3) . ?
Si4 C12 1.888(3) . ?
Si5 N5 1.716(2) . ?
Si5 C15 1.877(3) . ?
Si5 C14 1.878(3) . ?
Si5 C13 1.896(3) . ?
Si6 N5 1.714(2) . ?
Si6 C16 1.876(3) . ?
Si6 C17 1.879(3) . ?
Si6 C18 1.881(3) . ?
Si7 N6 1.710(2) . ?
Si7 C20 1.876(3) . ?
Si7 C19 1.884(3) . ?
Si7 C21 1.885(3) . ?
Si8 N6 1.716(2) . ?
Si8 C23 1.878(3) . ?
Si8 C22 1.882(3) . ?
Si8 C24 1.887(3) . ?
Si9 N7 1.713(2) . ?
Si9 C27 1.876(3) . ?
Si9 C25 1.877(3) . ?
Si9 C26 1.884(3) . ?
Si10 N7 1.713(2) . ?
Si10 C28 1.870(3) . ?
Si10 C29 1.884(3) . ?
Si10 C30 1.894(3) . ?
Si11 N8 1.713(2) . ?
Si11 C32 1.880(3) . ?
Si11 C31 1.883(3) . ?
Si11 C33 1.891(3) . ?
Si12 N8 1.724(2) . ?
Si12 C34 1.872(3) . ?
Si12 C35 1.883(3) . ?
Si12 C36 1.893(3) . ?
N1 N2 1.217(3) . ?
K1 O2 2.795(2) . ?
K1 O6 2.8016(19) . ?
K1 O5 2.8265(19) . ?
K1 O4 2.8321(18) . ?
K1 O1 2.8380(19) . ?
K1 O3 2.909(2) . ?
K1 N9 3.031(2) . ?
K1 N10 3.038(2) . ?
O1 C38 1.420(3) . ?
O1 C39 1.427(3) . ?
O2 C40 1.420(3) . ?
O2 C41 1.426(3) . ?
O3 C45 1.425(3) . ?
O3 C44 1.431(3) . ?
O4 C46 1.425(3) . ?
O4 C47 1.428(3) . ?
O5 C50 1.421(4) . ?
O5 C51 1.427(3) . ?
O6 C52 1.422(3) . ?
O6 C53 1.426(3) . ?
N9 C37 1.469(3) . ?
N9 C49 1.475(4) . ?
N9 C43 1.476(4) . ?
N10 C48 1.470(3) . ?
N10 C54 1.471(3) . ?
N10 C42 1.475(3) . ?
C37 C38 1.499(4) . ?
C39 C40 1.487(5) . ?
C41 C42 1.498(4) . ?
C43 C44 1.507(4) . ?
C45 C46 1.497(4) . ?
C47 C48 1.505(4) . ?
C49 C50 1.511(4) . ?
C51 C52 1.484(4) . ?
C53 C54 1.512(4) . ?
K2 O12 2.8028(18) . ?
K2 O8 2.8278(19) . ?
K2 O9 2.8447(19) . ?
K2 O7 2.8565(19) . ?
K2 O11 2.8859(18) . ?
K2 O10 2.888(2) . ?
K2 N12 3.004(2) . ?
K2 N11 3.048(2) . ?
O7 C56 1.426(3) . ?
O7 C57 1.426(3) . ?
O8 C58 1.424(3) . ?
O8 C4AA 1.432(3) . ?
O9 C63 1.423(3) . ?
O9 C62 1.437(3) . ?
O10 C64 1.418(3) . ?
O10 C65 1.427(3) . ?
O11 C68 1.429(3) . ?
O11 C69 1.432(3) . ?
O12 C70 1.426(3) . ?
O12 C71 1.431(3) . ?
N11 C67 1.475(3) . ?
N11 C61 1.477(3) . ?
N11 C55 1.479(3) . ?
N12 C66 1.472(3) . ?
N12 C60 1.475(3) . ?
N12 C72 1.479(3) . ?
C4AA C60 1.504(4) . ?
C55 C56 1.508(4) . ?
C57 C58 1.494(4) . ?
C61 C62 1.501(4) . ?
C63 C64 1.490(4) . ?
C65 C66 1.511(4) . ?
C67 C68 1.503(4) . ?
C69 C70 1.496(4) . ?
C71 C72 1.505(4) . ?
O13 C75 1.412(4) . ?
O13 C73 1.422(4) . ?
C73 C74 1.508(5) . ?
C75 C76 1.500(6) . ?
O14 C77 1.425(3) . ?
O14 C79 1.428(3) . ?
C77 C78 1.500(4) . ?
C79 C80 1.504(4) . ?
