#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:35:22 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062249.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_7062249
loop_
_publ_author_name
'Mironova, Olga A.'
'Ryadun, Aleksey A.'
'Sukhikh, Taisiya S.'
'Pushkarevsky, Nikolay A.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Synthesis and photophysical properties of rare earth (La, Nd, Gd, Y, Ho)
 complexes with silanediamido ligands bearing a chelating
 phenylbenzothiazole chromophore
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3406
_journal_page_last               3416
_journal_paper_doi               10.1039/D2NJ05540F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C76 H84 K La N8 O5 S4 Si2'
_chemical_formula_sum            'C76 H84 K La N8 O5 S4 Si2'
_chemical_formula_weight         1551.94
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.461(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0298(9)
_cell_length_b                   17.5784(11)
_cell_length_c                   26.4091(16)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.22
_cell_volume                     7394.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.606
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0937 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.9354. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prism
_exptl_crystal_F_000             3216
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         20204
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+3.3827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16942
_reflns_number_total             20204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05540f2.cif
_cod_data_source_block           moa340
_cod_depositor_comments
'Adding full bibliography for 7062243--7062251.cif.'
_cod_database_code               7062249
_shelx_shelxl_version_number     2017/1
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82 = C71-C70 = C84-C83 = C72-C71 = C72-C69 = C84-C81
 1.5 with sigma of 0.02
 C73-C74 \\sim C74-C75 \\sim C75-C76
 with sigma of 0.02
 O2-C73 \\sim O2-C76
 with sigma of 0.02
 O2-C74 \\sim O2-C75
 with sigma of 0.04
 C74-C76 \\sim C73-C75
 with sigma of 0.04
 C77-C78 \\sim C78-C79 \\sim C79-C80
 with sigma of 0.02
 O1-C77 \\sim O1-C80
 with sigma of 0.02
 O1-C78 \\sim O1-C79
 with sigma of 0.04
 C78-C80 \\sim C77-C79
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O1 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O2, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C81, C82, C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80B)=Sof(H80A)=1-FVAR(1)
 Sof(O2)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(1)
 Sof(O7)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=1-FVAR(2)
 Sof(O6)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
 C80(H80B,H80A), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C18(H18),
 C19(H19), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C34(H34), C36(H36), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
 C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C53(H53), C55(H55), C56(H56),
  C58(H58)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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
La1 La 0.75566(2) 0.65523(2) 0.68876(2) 0.01426(3) Uani 1 1 d . . . . .
K1 K 0.29594(3) 0.77111(3) 0.54002(2) 0.03751(11) Uani 1 1 d . . . . .
S1 S 0.60878(3) 0.50800(3) 0.53430(2) 0.02399(9) Uani 1 1 d . . . . .
S2 S 0.88282(3) 0.82474(3) 0.84123(2) 0.02953(11) Uani 1 1 d . . . . .
S3 S 0.87710(3) 0.49288(3) 0.83984(2) 0.03076(11) Uani 1 1 d . . . . .
S4 S 0.64459(3) 0.83251(3) 0.53553(2) 0.03052(11) Uani 1 1 d . . . . .
Si1 Si 0.94572(3) 0.63705(3) 0.64976(2) 0.01818(9) Uani 1 1 d . . . . .
Si2 Si 0.56830(3) 0.67194(3) 0.73162(2) 0.01925(10) Uani 1 1 d . . . . .
O1 O 0.3631(9) 0.9073(8) 0.5704(6) 0.063(4) Uani 0.391(10) 1 d D U P A 2
O2 O 0.3742(7) 0.8969(6) 0.5789(4) 0.068(2) Uani 0.609(10) 1 d D U P A 1
O3 O 0.26183(13) 0.74615(11) 0.63696(7) 0.0618(5) Uani 1 1 d . . . . .
O4 O 0.14513(11) 0.83602(11) 0.50536(7) 0.0553(5) Uani 1 1 d . . . . .
O5 O 0.21495(12) 0.64508(10) 0.50744(7) 0.0521(5) Uani 1 1 d . . . . .
O6 O 0.3374(8) 0.8075(8) 0.4470(6) 0.078(3) Uani 0.497(17) 1 d . U P A 1
O7 O 0.3349(9) 0.8008(7) 0.4431(5) 0.086(4) Uani 0.503(17) 1 d . U P A 2
N1 N 0.69116(9) 0.54989(8) 0.62000(5) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.84706(9) 0.63021(8) 0.61691(5) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.81435(9) 0.76605(8) 0.75659(5) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.91511(9) 0.65574(8) 0.70877(5) 0.0184(3) Uani 1 1 d . . . . .
N5 N 0.79631(9) 0.54322(8) 0.75611(5) 0.0200(3) Uani 1 1 d . . . . .
N6 N 0.66562(9) 0.65255(8) 0.76247(5) 0.0195(3) Uani 1 1 d . . . . .
N7 N 0.71144(9) 0.76609(8) 0.61785(5) 0.0197(3) Uani 1 1 d . . . . .
N8 N 0.59729(9) 0.67679(8) 0.67107(5) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.98613(12) 0.68553(11) 0.84588(7) 0.0256(4) Uani 1 1 d . . . . .
H1 H 0.969164 0.712085 0.874337 0.031 Uiso 1 1 calc R . . . .
C2 C 0.62933(11) 0.49856(10) 0.63160(7) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.72445(12) 0.61350(11) 0.48982(7) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.670437 0.597561 0.475168 0.029 Uiso 1 1 calc R . . . .
C4 C 0.61672(12) 0.47485(11) 0.68049(7) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.651696 0.492966 0.709405 0.032 Uiso 1 1 calc R . . . .
C5 C 0.45021(12) 0.66250(11) 0.52910(8) 0.0281(4) Uani 1 1 d . . . . .
H5 H 0.417614 0.657700 0.496914 0.034 Uiso 1 1 calc R . . . .
C6 C 1.05576(13) 0.63973(12) 0.85305(8) 0.0321(4) Uani 1 1 d . . . . .
H6 H 1.086133 0.634157 0.885863 0.039 Uiso 1 1 calc R . . . .
C7 C 0.49158(12) 0.59830(12) 0.74973(8) 0.0320(4) Uani 1 1 d . . . . .
H7A H 0.504106 0.549189 0.734732 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.434352 0.613867 0.736956 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.496356 0.593545 0.786914 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.87499(11) 0.75421(10) 0.79339(6) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.57732(11) 0.47053(10) 0.58952(7) 0.0219(4) Uani 1 1 d . . . . .
C10 C 1.08094(12) 0.60149(12) 0.81097(8) 0.0323(4) Uani 1 1 d . . . . .
H10 H 1.130068 0.570863 0.814943 0.039 Uiso 1 1 calc R . . . .
C11 C 0.93877(11) 0.69475(10) 0.79798(6) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.42458(12) 0.62789(12) 0.57231(8) 0.0295(4) Uani 1 1 d . . . . .
H12 H 0.373908 0.599397 0.569508 0.035 Uiso 1 1 calc R . . . .
C13 C 0.96099(10) 0.65309(10) 0.75467(7) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.68878(10) 0.56016(9) 0.57037(6) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.74586(11) 0.60378(10) 0.54281(6) 0.0189(3) Uani 1 1 d . . . . .
C16 C 1.01578(11) 0.71703(11) 0.63276(7) 0.0265(4) Uani 1 1 d . . . . .
H16A H 0.981470 0.761747 0.622485 0.040 Uiso 1 1 calc GR . . . .
H16B H 1.046591 0.701135 0.604531 0.040 Uiso 1 1 calc GR . . . .
H16C H 1.055709 0.729788 0.662409 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.76438(11) 0.61191(10) 0.83439(7) 0.0216(4) Uani 1 1 d . . . . .
C18 C 1.03550(12) 0.60771(11) 0.76402(7) 0.0267(4) Uani 1 1 d . . . . .
H18 H 1.054254 0.580643 0.736294 0.032 Uiso 1 1 calc R . . . .
C19 C 0.87654(13) 0.91458(12) 0.62776(8) 0.0327(4) Uani 1 1 d . . . . .
H19 H 0.924712 0.930866 0.649286 0.039 Uiso 1 1 calc R . . . .
C20 C 0.82536(11) 0.63131(10) 0.56639(6) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.69088(11) 0.65228(10) 0.81269(7) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.47160(11) 0.63451(11) 0.61873(7) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.451450 0.611184 0.647440 0.031 Uiso 1 1 calc R . . . .
C23 C 0.79901(12) 0.87257(11) 0.80942(7) 0.0268(4) Uani 1 1 d . . . . .
C24 C 0.52350(12) 0.70363(11) 0.53402(7) 0.0247(4) Uani 1 1 d . . . . .
H24 H 0.540815 0.727752 0.504750 0.030 Uiso 1 1 calc R . . . .
C25 C 0.70358(12) 0.86245(11) 0.73241(8) 0.0289(4) Uani 1 1 d . . . . .
H25 H 0.683380 0.836713 0.701839 0.035 Uiso 1 1 calc R . . . .
C26 C 0.83533(12) 0.84948(11) 0.64010(8) 0.0272(4) Uani 1 1 d . . . . .
H26 H 0.855479 0.820361 0.669238 0.033 Uiso 1 1 calc R . . . .
C27 C 0.51188(12) 0.42040(11) 0.59525(8) 0.0285(4) Uani 1 1 d . . . . .
H27 H 0.476569 0.402260 0.566477 0.034 Uiso 1 1 calc R . . . .
C28 C 0.76157(14) 0.93999(13) 0.82276(9) 0.0385(5) Uani 1 1 d . . . . .
H28 H 0.780896 0.965767 0.853473 0.046 Uiso 1 1 calc R . . . .
C29 C 0.66703(14) 0.92990(13) 0.74551(9) 0.0380(5) Uani 1 1 d . . . . .
H29 H 0.621500 0.950422 0.723592 0.046 Uiso 1 1 calc R . . . .
C30 C 0.80651(11) 0.55672(10) 0.80546(7) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.77039(11) 0.83283(10) 0.76469(7) 0.0219(4) Uani 1 1 d . . . . .
C32 C 0.76319(11) 0.82716(10) 0.60881(7) 0.0217(4) Uani 1 1 d . . . . .
C33 C 1.00886(12) 0.54896(11) 0.63969(8) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.985822 0.505801 0.657059 0.043 Uiso 1 1 calc GR . . . .
H33B H 1.067441 0.557143 0.653631 0.043 Uiso 1 1 calc GR . . . .
H33C H 1.006123 0.538132 0.603136 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.79279(13) 0.62115(12) 0.88674(7) 0.0287(4) Uani 1 1 d . . . . .
H34 H 0.842909 0.596068 0.900234 0.034 Uiso 1 1 calc R . . . .
C35 C 0.51536(13) 0.76407(12) 0.74430(9) 0.0351(5) Uani 1 1 d . . . . .
H35A H 0.557524 0.804498 0.749663 0.053 Uiso 1 1 calc GR . . . .
H35B H 0.486244 0.758875 0.774824 0.053 Uiso 1 1 calc GR . . . .
H35C H 0.474654 0.776960 0.715055 0.053 Uiso 1 1 calc GR . . . .
C36 C 0.55205(13) 0.42428(12) 0.68603(8) 0.0317(4) Uani 1 1 d . . . . .
H36 H 0.543206 0.407332 0.719169 0.038 Uiso 1 1 calc R . . . .
C37 C 0.84149(11) 0.47957(10) 0.74338(7) 0.0228(4) Uani 1 1 d . . . . .
C38 C 0.77796(13) 0.64485(12) 0.45855(7) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.761437 0.650986 0.423094 0.036 Uiso 1 1 calc R . . . .
C39 C 0.85754(13) 0.66749(13) 0.48042(7) 0.0332(5) Uani 1 1 d . . . . .
H39 H 0.896369 0.687867 0.459381 0.040 Uiso 1 1 calc R . . . .
C40 C 0.69579(15) 0.96829(13) 0.79026(9) 0.0420(5) Uani 1 1 d . . . . .
H40 H 0.669670 1.014522 0.798411 0.050 Uiso 1 1 calc R . . . .
C41 C 0.54969(11) 0.67488(10) 0.62612(7) 0.0195(3) Uani 1 1 d . . . . .
C42 C 0.64588(11) 0.76218(10) 0.58329(6) 0.0201(3) Uani 1 1 d . . . . .
C43 C 0.77996(14) 0.93486(12) 0.55256(8) 0.0351(5) Uani 1 1 d . . . . .
H43 H 0.761995 0.962869 0.522540 0.042 Uiso 1 1 calc R . . . .
C44 C 0.83917(13) 0.44797(11) 0.69490(8) 0.0299(4) Uani 1 1 d . . . . .
H44 H 0.808012 0.471768 0.666505 0.036 Uiso 1 1 calc R . . . .
C45 C 0.93540(13) 0.37851(12) 0.77775(9) 0.0358(5) Uani 1 1 d . . . . .
H45 H 0.969074 0.355891 0.805642 0.043 Uiso 1 1 calc R . . . .
C46 C 0.84937(13) 0.95699(12) 0.58461(9) 0.0358(5) Uani 1 1 d . . . . .
H46 H 0.879003 1.001691 0.577178 0.043 Uiso 1 1 calc R . . . .
C47 C 0.57404(11) 0.71128(10) 0.58116(6) 0.0197(3) Uani 1 1 d . . . . .
C48 C 0.10627(16) 0.55633(16) 0.50168(10) 0.0513(6) Uani 1 1 d . . . . .
H48A H 0.056359 0.581381 0.513143 0.062 Uiso 1 1 calc R . . . .
H48B H 0.099274 0.500493 0.503678 0.062 Uiso 1 1 calc R . . . .
C49 C 0.88026(13) 0.66070(12) 0.53172(7) 0.0293(4) Uani 1 1 d . . . . .
H49 H 0.935133 0.676213 0.545072 0.035 Uiso 1 1 calc R . . . .
C50 C 0.64721(13) 0.69339(12) 0.84843(7) 0.0302(4) Uani 1 1 d . . . . .
H50 H 0.595675 0.717452 0.836459 0.036 Uiso 1 1 calc R . . . .
C51 C 0.67622(14) 0.69962(14) 0.89901(8) 0.0368(5) Uani 1 1 d . . . . .
H51 H 0.644961 0.728084 0.920954 0.044 Uiso 1 1 calc R . . . .
C52 C 0.73694(12) 0.87030(11) 0.56544(7) 0.0266(4) Uani 1 1 d . . . . .
C53 C 0.49970(13) 0.39774(12) 0.64400(8) 0.0321(4) Uani 1 1 d . . . . .
H53 H 0.455231 0.363768 0.648917 0.039 Uiso 1 1 calc R . . . .
C54 C 0.88957(12) 0.44475(11) 0.78436(8) 0.0273(4) Uani 1 1 d . . . . .
C55 C 0.88298(14) 0.38129(12) 0.68868(9) 0.0368(5) Uani 1 1 d . . . . .
H55 H 0.880546 0.358718 0.655867 0.044 Uiso 1 1 calc R . . . .
C56 C 0.93053(14) 0.34684(12) 0.72979(10) 0.0395(5) Uani 1 1 d . . . . .
H56 H 0.959907 0.301028 0.724704 0.047 Uiso 1 1 calc R . . . .
C57 C 0.11862(17) 0.58043(16) 0.44840(10) 0.0534(7) Uani 1 1 d . . . . .
H57A H 0.069193 0.609029 0.432604 0.064 Uiso 1 1 calc R . . . .
H57B H 0.127505 0.535621 0.426944 0.064 Uiso 1 1 calc R . . . .
C58 C 0.75104(15) 0.66478(13) 0.91880(8) 0.0361(5) Uani 1 1 d . . . . .
H58 H 0.772511 0.671106 0.953559 0.043 Uiso 1 1 calc R . . . .
C59 C 0.06749(16) 0.79677(15) 0.49293(9) 0.0453(6) Uani 1 1 d . . . . .
H59A H 0.063294 0.752808 0.515940 0.054 Uiso 1 1 calc R . . . .
H59B H 0.062417 0.778229 0.457315 0.054 Uiso 1 1 calc R . . . .
C60 C 0.2484(2) 0.7054(2) 0.72032(10) 0.0646(8) Uani 1 1 d . . . . .
H60A H 0.190070 0.697871 0.728231 0.077 Uiso 1 1 calc R . . . .
H60B H 0.286927 0.676711 0.745350 0.077 Uiso 1 1 calc R . . . .
C61 C 0.25784(18) 0.68021(16) 0.66693(10) 0.0525(7) Uani 1 1 d . . . . .
H61A H 0.309700 0.649779 0.666409 0.063 Uiso 1 1 calc R . . . .
H61B H 0.209333 0.648464 0.653466 0.063 Uiso 1 1 calc R . . . .
C62 C 0.13101(18) 0.90190(18) 0.53402(12) 0.0626(8) Uani 1 1 d . . . . .
H62A H 0.147271 0.947833 0.515784 0.075 Uiso 1 1 calc R . . . .
H62B H 0.165496 0.899788 0.567527 0.075 Uiso 1 1 calc R . . . .
C63 C 0.18491(18) 0.58153(16) 0.53325(11) 0.0542(7) Uani 1 1 d . . . . .
H63A H 0.172815 0.596172 0.567880 0.065 Uiso 1 1 calc R . . . .
H63B H 0.227060 0.540132 0.536228 0.065 Uiso 1 1 calc R . . . .
C64 C 0.19564(17) 0.63048(15) 0.45429(11) 0.0508(6) Uani 1 1 d . . . . .
H64A H 0.243220 0.604438 0.440765 0.061 Uiso 1 1 calc R . . . .
H64B H 0.184433 0.678757 0.435441 0.061 Uiso 1 1 calc R . . . .
C65 C 0.27063(18) 0.7880(2) 0.72106(13) 0.0719(10) Uani 1 1 d . . . . .
H65A H 0.331351 0.795885 0.731217 0.086 Uiso 1 1 calc R . . . .
H65B H 0.238069 0.816891 0.744304 0.086 Uiso 1 1 calc R . . . .
C66 C 0.00050(18) 0.85442(17) 0.49980(12) 0.0587(7) Uani 1 1 d . . . . .
H66A H -0.050142 0.829830 0.510655 0.070 Uiso 1 1 calc R . . . .
H66B H -0.015438 0.883153 0.467942 0.070 Uiso 1 1 calc R . . . .
C67 C 0.2463(2) 0.80982(18) 0.66651(14) 0.0770(10) Uani 1 1 d . . . . .
H67A H 0.186154 0.823870 0.661020 0.092 Uiso 1 1 calc R . . . .
H67B H 0.280041 0.853774 0.657197 0.092 Uiso 1 1 calc R . . . .
C68 C 0.04223(18) 0.90567(18) 0.54120(12) 0.0630(8) Uani 1 1 d . . . . .
H68A H 0.020875 0.958406 0.537058 0.076 Uiso 1 1 calc R . . . .
H68B H 0.032569 0.886875 0.575393 0.076 Uiso 1 1 calc R . . . .
C69 C 0.2952(8) 0.8611(9) 0.4182(5) 0.112(6) Uani 0.503(17) 1 d D U P A 2
H69A H 0.316421 0.909092 0.434551 0.135 Uiso 0.503(17) 1 calc R . P A 2
H69B H 0.234213 0.858031 0.420792 0.135 Uiso 0.503(17) 1 calc R . P A 2
C70 C 0.3715(12) 0.7621(7) 0.4058(5) 0.135(7) Uani 0.503(17) 1 d D U P A 2
H70A H 0.334847 0.719579 0.392648 0.162 Uiso 0.503(17) 1 calc R . P A 2
H70B H 0.426101 0.740663 0.420380 0.162 Uiso 0.503(17) 1 calc R . P A 2
C71 C 0.3844(8) 0.8139(9) 0.3643(5) 0.087(4) Uani 0.503(17) 1 d D U P A 2
H71A H 0.383713 0.787096 0.331274 0.105 Uiso 0.503(17) 1 calc R . P A 2
H71B H 0.437076 0.843378 0.371278 0.105 Uiso 0.503(17) 1 calc R . P A 2
C72 C 0.3090(11) 0.8619(13) 0.3665(5) 0.170(9) Uani 0.503(17) 1 d D U P A 2
H72A H 0.319101 0.914398 0.354962 0.204 Uiso 0.503(17) 1 calc R . P A 2
H72B H 0.260149 0.840491 0.344843 0.204 Uiso 0.503(17) 1 calc R . P A 2
C73 C 0.3698(7) 0.9747(5) 0.5712(6) 0.134(5) Uani 0.609(10) 1 d D U P A 1
H73A H 0.325014 0.996248 0.589808 0.161 Uiso 0.609(10) 1 calc R . P A 1
H73B H 0.355081 0.985238 0.534424 0.161 Uiso 0.609(10) 1 calc R . P A 1
C74 C 0.4479(7) 1.0101(5) 0.5884(6) 0.172(6) Uani 0.609(10) 1 d D U P A 1
H74A H 0.439317 1.059297 0.605331 0.207 Uiso 0.609(10) 1 calc R . P A 1
H74B H 0.482000 1.018623 0.559873 0.207 Uiso 0.609(10) 1 calc R . P A 1
C75 C 0.4878(9) 0.9531(6) 0.6252(5) 0.177(6) Uani 0.609(10) 1 d D U P A 1
H75A H 0.548340 0.948072 0.621460 0.213 Uiso 0.609(10) 1 calc R . P A 1
H75B H 0.481738 0.968672 0.660584 0.213 Uiso 0.609(10) 1 calc R . P A 1
C76 C 0.4456(4) 0.8831(5) 0.6135(4) 0.093(3) Uani 0.609(10) 1 d D U P A 1
H76A H 0.483495 0.847224 0.598385 0.112 Uiso 0.609(10) 1 calc R . P A 1
H76B H 0.428906 0.859982 0.645026 0.112 Uiso 0.609(10) 1 calc R . P A 1
C77 C 0.3522(7) 0.9750(7) 0.5939(6) 0.080(4) Uani 0.391(10) 1 d D U P A 2
H77A H 0.298395 0.975461 0.609073 0.096 Uiso 0.391(10) 1 calc R . P A 2
H77B H 0.352305 1.017627 0.569474 0.096 Uiso 0.391(10) 1 calc R . P A 2
C78 C 0.4212(7) 0.9807(13) 0.6324(7) 0.157(8) Uani 0.391(10) 1 d D U P A 2
H78A H 0.407783 0.956875 0.664478 0.189 Uiso 0.391(10) 1 calc R . P A 2
H78B H 0.436600 1.034567 0.639168 0.189 Uiso 0.391(10) 1 calc R . P A 2
C79 C 0.4900(8) 0.9394(14) 0.6114(8) 0.164(9) Uani 0.391(10) 1 d D U P A 2
H79A H 0.531496 0.975347 0.599889 0.197 Uiso 0.391(10) 1 calc R . P A 2
H79B H 0.519072 0.904767 0.637235 0.197 Uiso 0.391(10) 1 calc R . P A 2
C80 C 0.4487(6) 0.8970(9) 0.5690(7) 0.118(6) Uani 0.391(10) 1 d D U P A 2
H80B H 0.465750 0.916203 0.536468 0.142 Uiso 0.391(10) 1 calc R . P A 2
H80A H 0.463337 0.842358 0.572244 0.142 Uiso 0.391(10) 1 calc R . P A 2
C81 C 0.3177(13) 0.8726(8) 0.4287(7) 0.130(6) Uani 0.497(17) 1 d D U P A 1
H81A H 0.351227 0.912107 0.448437 0.156 Uiso 0.497(17) 1 calc R . P A 1
H81B H 0.257621 0.882640 0.431363 0.156 Uiso 0.497(17) 1 calc R . P A 1
C82 C 0.3998(13) 0.7835(14) 0.4143(5) 0.218(12) Uani 0.497(17) 1 d D U P A 1
H82A H 0.417326 0.730111 0.420794 0.261 Uiso 0.497(17) 1 calc R . P A 1
H82B H 0.449793 0.816970 0.417988 0.261 Uiso 0.497(17) 1 calc R . P A 1
C83 C 0.3491(13) 0.7928(10) 0.3626(6) 0.136(7) Uani 0.497(17) 1 d D U P A 1
H83A H 0.297299 0.761690 0.358317 0.163 Uiso 0.497(17) 1 calc R . P A 1
H83B H 0.382375 0.785372 0.333599 0.163 Uiso 0.497(17) 1 calc R . P A 1
C84 C 0.3337(13) 0.8762(9) 0.3746(6) 0.140(7) Uani 0.497(17) 1 d D U P A 1
H84A H 0.383459 0.907839 0.370235 0.168 Uiso 0.497(17) 1 calc R . P A 1
H84B H 0.284455 0.896577 0.352754 0.168 Uiso 0.497(17) 1 calc R . P A 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
S S 0.1246 0.1234 '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'
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
Si1 La1 Si2 178.121(12) . . ?
N1 La1 Si1 91.17(3) . . ?
N1 La1 Si2 89.85(3) . . ?
N1 La1 N3 177.23(4) . . ?
N1 La1 N7 88.75(4) . . ?
N2 La1 Si1 30.42(3) . . ?
N2 La1 Si2 151.29(3) . . ?
N2 La1 N1 66.06(4) . . ?
N2 La1 N3 115.04(4) . . ?
N2 La1 N5 104.38(4) . . ?
N2 La1 N7 75.02(4) . . ?
N3 La1 Si1 90.66(3) . . ?
N3 La1 Si2 88.37(3) . . ?
N4 La1 Si1 30.31(3) . . ?
N4 La1 Si2 147.97(3) . . ?
N4 La1 N1 115.99(4) . . ?
N4 La1 N2 60.73(4) . . ?
N4 La1 N3 66.41(4) . . ?
N4 La1 N5 72.69(4) . . ?
N4 La1 N7 108.37(4) . . ?
N4 La1 N8 171.18(5) . . ?
N5 La1 Si1 88.41(3) . . ?
N5 La1 Si2 90.02(3) . . ?
N5 La1 N1 89.35(5) . . ?
N5 La1 N3 92.77(4) . . ?
N5 La1 N7 178.09(4) . . ?
N6 La1 Si1 147.97(3) . . ?
N6 La1 Si2 30.16(3) . . ?
N6 La1 N1 106.99(4) . . ?
N6 La1 N2 169.01(5) . . ?
N6 La1 N3 72.33(4) . . ?
N6 La1 N4 118.79(5) . . ?
N6 La1 N5 66.21(4) . . ?
N6 La1 N7 114.18(4) . . ?
N6 La1 N8 60.46(5) . . ?
N7 La1 Si1 91.84(3) . . ?
N7 La1 Si2 89.76(3) . . ?
N7 La1 N3 89.12(4) . . ?
N8 La1 Si1 151.55(3) . . ?
N8 La1 Si2 30.32(3) . . ?
N8 La1 N1 71.54(4) . . ?
N8 La1 N2 121.92(5) . . ?
N8 La1 N3 105.95(4) . . ?
N8 La1 N5 113.06(5) . . ?
N8 La1 N7 66.08(4) . . ?
O1 K1 O3 88.8(4) . . ?
O1 K1 O4 92.2(3) . . ?
O1 K1 O7 89.1(5) . . ?
O1 K1 C5 105.8(3) . . ?
O1 K1 C12 112.4(3) . . ?
O2 K1 O3 84.7(3) . . ?
O2 K1 O4 98.1(2) . . ?
O2 K1 O6 90.1(4) . . ?
O2 K1 C5 101.3(2) . . ?
O2 K1 C12 106.1(2) . . ?
O3 K1 O4 96.83(6) . . ?
O3 K1 O7 177.8(4) . . ?
O3 K1 C5 103.36(6) . . ?
O3 K1 C12 79.60(5) . . ?
O4 K1 O7 83.9(3) . . ?
O4 K1 C5 153.08(5) . . ?
O4 K1 C12 154.98(6) . . ?
O5 K1 O1 174.0(3) . . ?
O5 K1 O2 176.2(3) . . ?
O5 K1 O3 91.58(7) . . ?
O5 K1 O4 81.86(6) . . ?
O5 K1 O6 93.7(3) . . ?
O5 K1 O7 90.6(3) . . ?
O5 K1 C5 79.98(6) . . ?
O5 K1 C12 73.55(5) . . ?
O6 K1 O3 174.7(3) . . ?
O6 K1 O4 84.0(3) . . ?
O6 K1 C5 77.6(3) . . ?
O6 K1 C12 101.9(3) . . ?
O7 K1 C5 76.6(2) . . ?
O7 K1 C12 100.6(2) . . ?
C5 K1 C12 24.79(5) . . ?
C9 S1 C14 90.33(8) . . ?
C23 S2 C8 90.29(9) . . ?
C54 S3 C30 90.21(9) . . ?
C52 S4 C42 90.12(9) . . ?
N2 Si1 La1 48.96(5) . . ?
N2 Si1 C16 118.07(8) . . ?
N2 Si1 C33 110.43(8) . . ?
N4 Si1 La1 48.55(5) . . ?
N4 Si1 N2 97.51(7) . . ?
N4 Si1 C16 108.20(8) . . ?
N4 Si1 C33 119.86(8) . . ?
C16 Si1 La1 126.21(6) . . ?
C16 Si1 C33 103.61(9) . . ?
C33 Si1 La1 130.17(7) . . ?
N6 Si2 La1 48.50(5) . . ?
N6 Si2 N8 97.22(7) . . ?
N6 Si2 C7 109.18(9) . . ?
N6 Si2 C35 119.57(9) . . ?
N8 Si2 La1 48.75(5) . . ?
N8 Si2 C7 121.56(8) . . ?
N8 Si2 C35 107.38(9) . . ?
C7 Si2 La1 131.56(7) . . ?
C35 Si2 La1 125.35(7) . . ?
C35 Si2 C7 103.09(10) . . ?
C77 O1 K1 147.1(11) . . ?
C77 O1 C80 107.8(13) . . ?
C80 O1 K1 103.7(7) . . ?
C73 O2 K1 137.9(8) . . ?
C73 O2 C76 107.0(10) . . ?
C76 O2 K1 114.7(6) . . ?
C61 O3 K1 133.61(16) . . ?
C67 O3 K1 117.59(17) . . ?
C67 O3 C61 108.8(2) . . ?
C59 O4 K1 126.13(15) . . ?
C62 O4 K1 110.53(16) . . ?
C62 O4 C59 109.29(19) . . ?
C63 O5 K1 132.75(15) . . ?
C63 O5 C64 106.44(19) . . ?
C64 O5 K1 120.79(15) . . ?
C81 O6 K1 119.1(11) . . ?
C81 O6 C82 101.1(13) . . ?
C82 O6 K1 136.8(9) . . ?
C69 O7 K1 117.0(7) . . ?
C69 O7 C70 104.4(11) . . ?
C70 O7 K1 136.9(8) . . ?
C2 N1 La1 121.27(10) . . ?
C14 N1 La1 122.50(11) . . ?
C14 N1 C2 111.33(14) . . ?
Si1 N2 La1 100.62(6) . . ?
C20 N2 La1 128.94(11) . . ?
C20 N2 Si1 128.45(12) . . ?
C8 N3 La1 122.89(11) . . ?
C8 N3 C31 111.35(15) . . ?
C31 N3 La1 123.72(11) . . ?
Si1 N4 La1 101.14(6) . . ?
C13 N4 La1 128.29(11) . . ?
C13 N4 Si1 128.87(12) . . ?
C30 N5 La1 121.17(11) . . ?
C30 N5 C37 111.91(15) . . ?
C37 N5 La1 121.52(11) . . ?
Si2 N6 La1 101.34(6) . . ?
C21 N6 La1 128.34(11) . . ?
C21 N6 Si2 128.95(13) . . ?
C32 N7 La1 123.49(11) . . ?
C42 N7 La1 124.24(11) . . ?
C42 N7 C32 111.49(15) . . ?
Si2 N8 La1 100.93(6) . . ?
C41 N8 La1 127.87(11) . . ?
C41 N8 Si2 129.67(12) . . ?
C6 C1 C11 122.61(18) . . ?
N1 C2 C9 115.20(15) . . ?
C4 C2 N1 125.17(16) . . ?
C4 C2 C9 119.63(16) . . ?
C38 C3 C15 123.11(17) . . ?
C36 C4 C2 118.57(17) . . ?
C12 C5 K1 83.30(12) . . ?
C24 C5 K1 110.05(12) . . ?
C24 C5 C12 118.67(17) . . ?
C1 C6 C10 118.43(18) . . ?
N3 C8 S2 113.97(13) . . ?
N3 C8 C11 129.03(16) . . ?
C11 C8 S2 116.85(12) . . ?
C2 C9 S1 109.35(13) . . ?
C27 C9 S1 128.98(15) . . ?
C27 C9 C2 121.66(17) . . ?
C18 C10 C6 120.66(18) . . ?
C1 C11 C8 117.32(16) . . ?
C1 C11 C13 119.95(16) . . ?
C13 C11 C8 122.26(15) . . ?
C5 C12 K1 71.91(11) . . ?
C22 C12 K1 115.51(14) . . ?
C22 C12 C5 120.79(18) . . ?
N4 C13 C11 122.69(15) . . ?
N4 C13 C18 122.30(16) . . ?
C18 C13 C11 115.00(15) . . ?
N1 C14 S1 113.76(12) . . ?
N1 C14 C15 128.43(15) . . ?
C15 C14 S1 117.67(12) . . ?
C3 C15 C14 117.66(16) . . ?
C3 C15 C20 119.53(16) . . ?
C20 C15 C14 122.60(15) . . ?
C21 C17 C30 122.02(16) . . ?
C34 C17 C21 119.45(17) . . ?
C34 C17 C30 118.31(17) . . ?
C10 C18 C13 123.22(18) . . ?
C26 C19 C46 121.65(19) . . ?
N2 C20 C15 122.98(15) . . ?
N2 C20 C49 122.06(16) . . ?
C49 C20 C15 114.95(16) . . ?
N6 C21 C17 122.54(16) . . ?
N6 C21 C50 122.26(17) . . ?
C50 C21 C17 115.19(16) . . ?
C12 C22 C41 123.24(18) . . ?
C28 C23 S2 128.87(16) . . ?
C28 C23 C31 121.82(18) . . ?
C31 C23 S2 109.31(14) . . ?
C5 C24 C47 122.21(18) . . ?
C29 C25 C31 119.05(19) . . ?
C19 C26 C32 118.63(18) . . ?
C53 C27 C9 118.10(17) . . ?
C40 C28 C23 118.2(2) . . ?
C25 C29 C40 121.2(2) . . ?
N5 C30 S3 113.24(13) . . ?
N5 C30 C17 129.02(16) . . ?
C17 C30 S3 117.60(13) . . ?
N3 C31 C23 115.08(16) . . ?
C25 C31 N3 125.91(17) . . ?
C25 C31 C23 119.00(17) . . ?
N7 C32 C26 125.65(16) . . ?
N7 C32 C52 115.34(16) . . ?
C52 C32 C26 118.96(17) . . ?
C58 C34 C17 122.79(19) . . ?
C4 C36 C53 121.39(19) . . ?
N5 C37 C54 114.89(17) . . ?
C44 C37 N5 125.53(17) . . ?
C44 C37 C54 119.53(17) . . ?
C3 C38 C39 117.97(17) . . ?
C49 C39 C38 120.90(18) . . ?
C28 C40 C29 120.8(2) . . ?
N8 C41 C22 122.39(17) . . ?
N8 C41 C47 122.68(16) . . ?
C22 C41 C47 114.91(16) . . ?
N7 C42 S4 113.82(13) . . ?
N7 C42 C47 128.82(16) . . ?
C47 C42 S4 117.26(13) . . ?
C46 C43 C52 118.00(19) . . ?
C55 C44 C37 119.01(19) . . ?
C56 C45 C54 118.37(19) . . ?
C43 C46 C19 120.64(19) . . ?
C24 C47 C41 120.14(16) . . ?
C24 C47 C42 117.74(16) . . ?
C41 C47 C42 121.88(15) . . ?
C63 C48 C57 104.3(2) . . ?
C39 C49 C20 123.29(18) . . ?
C51 C50 C21 123.1(2) . . ?
C50 C51 C58 120.9(2) . . ?
C32 C52 S4 109.20(14) . . ?
C43 C52 S4 128.64(16) . . ?
C43 C52 C32 122.09(18) . . ?
C27 C53 C36 120.64(18) . . ?
C37 C54 S3 109.70(14) . . ?
C37 C54 C45 121.31(19) . . ?
C45 C54 S3 128.91(16) . . ?
C44 C55 C56 121.0(2) . . ?
C45 C56 C55 120.68(19) . . ?
C48 C57 C64 105.1(2) . . ?
C34 C58 C51 118.23(19) . . ?
O4 C59 C66 105.2(2) . . ?
C65 C60 C61 104.5(2) . . ?
O3 C61 C60 107.5(2) . . ?
O4 C62 C68 108.9(2) . . ?
O5 C63 C48 106.0(2) . . ?
O5 C64 C57 106.9(2) . . ?
C60 C65 C67 101.6(2) . . ?
C59 C66 C68 103.0(2) . . ?
O3 C67 C65 106.7(3) . . ?
C62 C68 C66 103.7(2) . . ?
O7 C69 C72 111.2(10) . . ?
O7 C70 C71 109.8(10) . . ?
C70 C71 C72 98.1(11) . . ?
C69 C72 C71 104.4(10) . . ?
O2 C73 C74 110.8(8) . . ?
C73 C74 C75 102.2(8) . . ?
C76 C75 C74 106.4(7) . . ?
O2 C76 C75 109.0(7) . . ?
O1 C77 C78 104.9(11) . . ?
C77 C78 C79 104.6(9) . . ?
C80 C79 C78 104.3(9) . . ?
O1 C80 C79 106.3(10) . . ?
O6 C81 C84 110.1(12) . . ?
O6 C82 C83 99.7(14) . . ?
C82 C83 C84 90.0(15) . . ?
C81 C84 C83 102.0(11) . . ?
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
La1 Si1 3.3394(5) . ?
La1 Si2 3.3395(5) . ?
La1 N1 2.7154(14) . ?
La1 N2 2.5625(14) . ?
La1 N3 2.7403(14) . ?
La1 N4 2.5512(14) . ?
La1 N5 2.6841(14) . ?
La1 N6 2.5509(14) . ?
La1 N7 2.7400(15) . ?
La1 N8 2.5573(14) . ?
K1 O1 2.709(16) . ?
K1 O2 2.689(13) . ?
K1 O3 2.7132(18) . ?
K1 O4 2.7360(19) . ?
K1 O5 2.6614(17) . ?
K1 O6 2.694(13) . ?
K1 O7 2.750(13) . ?
K1 C5 3.163(2) . ?
K1 C12 3.305(2) . ?
S1 C9 1.7263(19) . ?
S1 C14 1.7658(17) . ?
S2 C8 1.7643(18) . ?
S2 C23 1.721(2) . ?
S3 C30 1.7700(17) . ?
S3 C54 1.723(2) . ?
S4 C42 1.7646(18) . ?
S4 C52 1.730(2) . ?
Si1 N2 1.7204(15) . ?
Si1 N4 1.7174(15) . ?
Si1 C16 1.8849(19) . ?
Si1 C33 1.8851(19) . ?
Si2 N6 1.7111(15) . ?
Si2 N8 1.7169(15) . ?
Si2 C7 1.884(2) . ?
Si2 C35 1.876(2) . ?
O1 C77 1.362(14) . ?
O1 C80 1.388(15) . ?
O2 C73 1.383(12) . ?
O2 C76 1.403(12) . ?
O3 C61 1.409(3) . ?
O3 C67 1.403(4) . ?
O4 C59 1.429(3) . ?
O4 C62 1.416(3) . ?
O5 C63 1.421(3) . ?
O5 C64 1.426(3) . ?
O6 C81 1.27(2) . ?
O6 C82 1.456(18) . ?
O7 C69 1.368(16) . ?
O7 C70 1.382(13) . ?
N1 C2 1.399(2) . ?
N1 C14 1.319(2) . ?
N2 C20 1.340(2) . ?
N3 C8 1.312(2) . ?
N3 C31 1.398(2) . ?
N4 C13 1.346(2) . ?
N5 C30 1.317(2) . ?
N5 C37 1.394(2) . ?
N6 C21 1.342(2) . ?
N7 C32 1.394(2) . ?
N7 C42 1.314(2) . ?
N8 C41 1.337(2) . ?
C1 C6 1.372(3) . ?
C1 C11 1.410(2) . ?
C2 C4 1.393(3) . ?
C2 C9 1.402(2) . ?
C3 C15 1.413(2) . ?
C3 C38 1.371(3) . ?
C4 C36 1.386(3) . ?
C5 C12 1.395(3) . ?
C5 C24 1.373(3) . ?
C6 C10 1.397(3) . ?
C8 C11 1.458(2) . ?
C9 C27 1.391(2) . ?
C10 C18 1.370(3) . ?
C11 C13 1.436(2) . ?
C12 C22 1.370(3) . ?
C13 C18 1.434(2) . ?
C14 C15 1.451(2) . ?
C15 C20 1.438(2) . ?
C17 C21 1.438(3) . ?
C17 C30 1.448(3) . ?
C17 C34 1.415(2) . ?
C19 C26 1.379(3) . ?
C19 C46 1.390(3) . ?
C20 C49 1.436(2) . ?
C21 C50 1.432(3) . ?
C22 C41 1.433(2) . ?
C23 C28 1.392(3) . ?
C23 C31 1.404(3) . ?
C24 C47 1.413(2) . ?
C25 C29 1.384(3) . ?
C25 C31 1.393(3) . ?
C26 C32 1.400(3) . ?
C27 C53 1.382(3) . ?
C28 C40 1.376(3) . ?
C29 C40 1.394(3) . ?
C32 C52 1.398(3) . ?
C34 C58 1.371(3) . ?
C36 C53 1.394(3) . ?
C37 C44 1.392(3) . ?
C37 C54 1.397(3) . ?
C38 C39 1.398(3) . ?
C39 C49 1.368(3) . ?
C41 C47 1.441(2) . ?
C42 C47 1.454(2) . ?
C43 C46 1.376(3) . ?
C43 C52 1.390(3) . ?
C44 C55 1.386(3) . ?
C45 C54 1.398(3) . ?
C45 C56 1.378(3) . ?
C48 C57 1.504(4) . ?
C48 C63 1.498(3) . ?
C50 C51 1.368(3) . ?
C51 C58 1.395(3) . ?
C55 C56 1.393(3) . ?
C57 C64 1.510(4) . ?
C59 C66 1.502(4) . ?
C60 C61 1.501(4) . ?
C60 C65 1.494(5) . ?
C62 C68 1.458(4) . ?
C65 C67 1.499(5) . ?
C66 C68 1.513(4) . ?
C69 C72 1.407(12) . ?
C70 C71 1.457(12) . ?
C71 C72 1.482(12) . ?
C73 C74 1.427(10) . ?
C74 C75 1.490(12) . ?
C75 C76 1.421(11) . ?
C77 C78 1.419(14) . ?
C78 C79 1.480(15) . ?
C79 C80 1.443(14) . ?
C81 C84 1.481(14) . ?
C82 C83 1.516(17) . ?
C83 C84 1.526(16) . ?
