#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:12:20 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/56/1565670.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_1565670
loop_
_publ_author_name
'Münzfeld, Luca'
'Sun, Xiaofei'
'Schlittenhardt, Sören'
'Schoo, Christoph'
'Hauser, Adrian'
'Gillhuber, Sebastian'
'Weigend, Florian'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 Introduction of plumbole to f-element chemistry
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              945
_journal_page_last               954
_journal_paper_doi               10.1039/D1SC03805B
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C58 H97 La Li O Pb Si4'
_chemical_formula_sum            'C58 H97 La Li O Pb Si4'
_chemical_formula_weight         1275.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.420(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4752(3)
_cell_length_b                   13.6204(2)
_cell_length_c                   16.9090(4)
_cell_measurement_reflns_used    93308
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      1.53
_cell_volume                     3061.59(11)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
 1643 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.073
_diffrn_reflns_theta_min         1.532
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.1305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 5912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         15998
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0490
_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)+(0.0727P)²+7.3248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                14247
_reflns_number_total             15998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03805b2.cif
_cod_data_source_block           lmm137_repr
_cod_depositor_comments
'Adding full bibliography for 1565662--1565670.cif.'
_cod_database_code               1565670
_shelx_shelxl_version_number     2018/3
_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   0.741
_shelx_estimated_absorpt_t_min   0.199
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B,H15} of C15, {H16A,H16B,H16} of C16, All C(H,H)
  groups
 At 1.5 times of:
  {H45D,H45E,H45F} of C45A, {H49D,H49E,H49F} of C49B, {H51D,H51E,H51F} of
  C51A, {H48D,H48E,H48F} of C48B, {H46D,H46E,H46F} of C46A, {H40D,H40E,H40F} of
  C40B, {H25D,H25E,H25F} of C25A, {H23D,H23E,H23F} of C23A, {H26D,H26E,H26F} of
  C26A, {H42D,H42E,H42F} of C42A, {H24D,H24E,H24F} of C24A, {H27D,H27E,H27F} of
  C27A, {H36D,H36E,H36F} of C36B, {H37D,H37E,H37F} of C37B, {H39D,H39E,H39F} of
  C39B, {H37A,H37B,H37C} of C37A, {H40A,H40B,H40C} of C40A, {H39A,H39B,H39C} of
  C39A, {H49A,H49B,H49C} of C49A, {H36A,H36B,H36C} of C36A, {H42A,H42B,H42C} of
  C42B, {H23A,H23B,H23C} of C23B, {H45A,H45B,H45C} of C45B, {H25A,H25B,H25C} of
  C25B, {H24A,H24B,H24C} of C24B, {H48A,H48B,H48C} of C48A, {H46A,H46B,H46C} of
  C46B, {H26A,H26B,H26C} of C26B, {H27A,H27B,H27C} of C27B, {H0AA,H0AB,H0AC} of
  C0AA, {H51A,H51B,H51C} of C51B, {H20A,H20B,H20C} of C20, {H21A,H21B,H21C} of
  C21, {H18A,H18B,H18C} of C18, {H43A,H43B,H43C} of C43, {H19A,H19B,H19C} of
  C19, {H22A,H22B,H22C} of C22, {H1AA,H1AB,H1AC} of C1AA
2. Restrained distances
 O1-C52A \\sim O1-C52B
 with sigma of 0.02
 O1-C55A \\sim O1-C55B
 with sigma of 0.02
 C52A-C53A \\sim C52B-C53B
 with sigma of 0.02
 C53A-C54A \\sim C53B-C54B
 with sigma of 0.02
 C55A-C54A \\sim C55B-C54B
 with sigma of 0.02
 O1-C53A \\sim O1-C53B
 with sigma of 0.04
 O1-C54A \\sim O1-C54B
 with sigma of 0.04
 C52A-C54A \\sim C52B-C54B
 with sigma of 0.04
 C53A-C55A \\sim C53B-C55B
 with sigma of 0.04
3. Rigid bond restraints
 Si3A, C38A, C39A, C40A, Si3B, C35B, C36B, C37B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C52B, C53B, C54B, C55B, C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3B, C38B, C39B, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14A, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13A, C14A, C15, C16, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3A \\sim C38A \\sim C39A \\sim C40A \\sim Si3B \\sim C35B \\sim C36B \\sim
C37B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1 \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C52A \\sim C53A \\sim C54A
\\sim C55A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3B \\sim C38B \\sim C39B \\sim C40B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C14A \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C13A \\sim C14A \\sim C15 \\sim C16 \\sim C12A \\sim C11A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C14A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H8B(0.5) H8A(0.5) H15A(0.5) H15B(0.5) H15(0.5) H16A(0.5) H16B(0.5)
 H16(0.5) H41(0.5) H41A(0.5) Si2B(0.5) Si3A(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5) C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5)
 C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C22B(0.5) C23B(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C24B(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25B(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
 C27B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C35A(0.5) H35A(0.5) C36A(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40A(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C44B(0.5) H44B(0.5) C45B(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46B(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C49A(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50B(0.5)
 H50B(0.5) C51B(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52B(0.5) H52A(0.5)
 H52B(0.5) C53B(0.5) H53A(0.5) H53B(0.5) C54B(0.5) H54A(0.5) H54B(0.5)
 C55B(0.5) H55A(0.5) H55B(0.5) Si2A(0.5) Si3B(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5)
 H12B(0.5) C13B(0.5) H13B(0.5) C14B(0.5) H14B(0.5) C22A(0.5) C23A(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
 C25A(0.5) H25D(0.5) H25E(0.5) H25F(0.5) C26A(0.5) H26D(0.5) H26E(0.5)
 H26F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C35B(0.5) H35B(0.5)
 C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5) H37E(0.5)
 H37F(0.5) C38B(0.5) H38B(0.5) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
 C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C42A(0.5) H42D(0.5) H42E(0.5)
 H42F(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45D(0.5) H45E(0.5) H45F(0.5)
 C46A(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C47B(0.5) H47B(0.5) C48B(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) C49B(0.5) H49D(0.5) H49E(0.5) H49F(0.5)
 C50A(0.5) H50A(0.5) C51A(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C52A(0.5)
 H52C(0.5) H52D(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5) H54C(0.5)
 H54D(0.5) C55A(0.5) H55C(0.5) H55D(0.5)
7.a Ternary CH refined with riding coordinates:
 C41(H41), C41(H41A), C35A(H35A), C38A(H38A), C44B(H44B), C47A(H47A),
 C50B(H50B), C35B(H35B), C38B(H38B), C44A(H44A), C47B(H47B), C50A(H50A)
7.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C52B(H52A,H52B), C53B(H53A,H53B), C54B(H54A,
 H54B), C55B(H55A,H55B), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D),
 C55A(H55C,H55D)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8B), C8(H8A), C15(H15), C16(H16), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C14A(H14A), C9B(H9B), C10B(H10B), C12B(H12B), C13B(H13B),
 C14B(H14B)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C1AA(H1AA,H1AB,H1AC),
 C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C26B(H26A,
 H26B,H26C), C27B(H27A,H27B,H27C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C),
 C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C42B(H42A,H42B,H42C), C45B(H45A,
 H45B,H45C), C46B(H46A,H46B,H46C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C),
 C51B(H51A,H51B,H51C), C0AA(H0AA,H0AB,H0AC), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C39B(H39D,H39E,H39F), C40B(H40D,
 H40E,H40F), C42A(H42D,H42E,H42F), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F),
 C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C51A(H51D,H51E,H51F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Pb1 Pb 0.41184(2) 0.45884(3) 0.66487(2) 0.03233(10) Uani 1 1 d . . . . .
La1 La 0.26633(4) 0.62111(3) 0.74155(3) 0.02695(11) Uani 1 1 d . . . . .
Si1 Si 0.5487(2) 0.5066(2) 0.85728(18) 0.0404(7) Uani 1 1 d . . . . .
Si4 Si 0.0166(3) 0.8142(2) 0.79865(18) 0.0463(8) Uani 1 1 d . . . . .
O1 O 0.3815(6) 0.1833(5) 0.7852(5) 0.0417(17) Uani 1 1 d D U . . .
C1 C 0.4224(7) 0.4748(6) 0.8014(5) 0.0279(17) Uani 1 1 d . . . . .
C2 C 0.3324(7) 0.4507(7) 0.8296(5) 0.0319(17) Uani 1 1 d . . . . .
C3 C 0.2448(8) 0.4240(7) 0.7733(7) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.2532(8) 0.4208(8) 0.6891(7) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.3244(8) 0.4535(9) 0.9177(6) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.3443(9) 0.3711(8) 0.9663(8) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.362450 0.311260 0.943516 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3383(8) 0.3744(9) 1.0475(7) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.354321 0.317631 1.079782 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3099(10) 0.4577(12) 1.0810(7) 0.058(3) Uani 1 1 d . . . . .
H8B H 0.320651 0.467089 1.137459 0.069 Uiso 0.5 1 calc R . P A -1
H8A H 0.285197 0.454735 1.130497 0.069 Uiso 0.5 1 calc R . P B -2
C15 C 0.0401(10) 0.2786(11) 0.8510(8) 0.053(3) Uani 1 1 d . U . . .
H15A H 0.048313 0.278521 0.910290 0.064 Uiso 0.5 1 calc R . P C -1
H15B H 0.025973 0.210217 0.832698 0.064 Uiso 0.5 1 calc R . P C -1
H15 H 0.016055 0.213277 0.842291 0.064 Uiso 0.5 1 calc R . P D -2
C16 C 0.1309(10) 0.3077(10) 0.8288(8) 0.050(3) Uani 1 1 d . U . . .
H16A H 0.151429 0.255212 0.794341 0.060 Uiso 0.5 1 calc R . P E -1
H16B H 0.181754 0.309198 0.878186 0.060 Uiso 0.5 1 calc R . P E -1
H16 H 0.175678 0.256389 0.820213 0.060 Uiso 0.5 1 calc R . P F -2
C17 C 0.6328(8) 0.3945(8) 0.8860(6) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.6589(10) 0.3435(10) 0.8123(8) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.596902 0.325872 0.776293 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.697821 0.283999 0.828507 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.698955 0.387863 0.784417 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.5803(11) 0.3187(13) 0.9313(9) 0.074(5) Uani 1 1 d . . . . .
H19A H 0.567499 0.347074 0.981956 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.623351 0.260669 0.942494 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.516322 0.299590 0.898627 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.7287(11) 0.4260(11) 0.9384(9) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.764319 0.472918 0.909236 0.104 Uiso 1 1 calc GR . . . .
H20B H 0.771478 0.368410 0.953055 0.104 Uiso 1 1 calc GR . . . .
H20C H 0.712892 0.457024 0.987139 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.5457(14) 0.5784(13) 0.9521(10) 0.093(7) Uani 1 1 d . . . . .
H21A H 0.502571 0.636213 0.940032 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.614023 0.599478 0.974680 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.518945 0.536888 0.991060 0.139 Uiso 1 1 calc GR . . . .
C22 C 0.6158(10) 0.5833(10) 0.7929(11) 0.072(5) Uani 1 1 d . . . . .
H22A H 0.612874 0.551754 0.740462 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.686197 0.590804 0.818180 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.583926 0.648115 0.785825 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.3148(8) 0.7575(8) 0.6349(7) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.2082(7) 0.7616(7) 0.6310(6) 0.0317(19) Uani 1 1 d . . . . .
H29 H 0.174622 0.757952 0.577128 0.038 Uiso 1 1 calc R . . . .
C30 C 0.1391(7) 0.7694(6) 0.6845(6) 0.0298(18) Uani 1 1 d . . . . .
H30 H 0.072148 0.771590 0.656230 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1402(9) 0.7749(7) 0.7687(6) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.2225(11) 0.7753(7) 0.8333(6) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.200395 0.780947 0.883640 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3276(13) 0.7695(7) 0.8420(8) 0.064(5) Uani 1 1 d . . . . .
H33 H 0.358991 0.769382 0.896554 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3989(11) 0.7638(8) 0.7873(9) 0.056(4) Uani 1 1 d . . . . .
H34 H 0.466472 0.763639 0.814479 0.067 Uiso 1 1 calc R . . . .
C35 C 0.3930(8) 0.7584(7) 0.7035(8) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.457759 0.754142 0.688424 0.055 Uiso 1 1 calc R . . . .
C41 C 0.3309(11) 0.6596(12) 0.4695(8) 0.062(4) Uani 1 1 d . . . . .
H41 H 0.353950 0.599539 0.501260 0.075 Uiso 0.5 1 calc R . P G -2
H41A H 0.351130 0.603749 0.507044 0.075 Uiso 0.5 1 calc R . P H -1
C43 C 0.2202(12) 0.6465(14) 0.4375(8) 0.075(5) Uani 1 1 d . . . . .
H43A H 0.195776 0.702785 0.403799 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.182774 0.641897 0.482399 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.210343 0.586153 0.405550 0.113 Uiso 1 1 calc GR . . . .
Li1 Li 0.3597(18) 0.3171(13) 0.7650(15) 0.055(5) Uani 1 1 d . . . . .
Si2B Si 0.1626(5) 0.3598(6) 0.6156(4) 0.0391(14) Uani 0.5 1 d . . P I -2
Si3A Si 0.3666(8) 0.7814(8) 0.5452(6) 0.0277(18) Uani 0.5 1 d . U P J -2
C1AA C -0.185(2) 0.812(2) 0.7486(19) 0.051(6) Uani 0.5 1 d . . P K -2
H1AA H -0.191820 0.822644 0.804892 0.077 Uiso 0.5 1 calc GR . P K -2
H1AB H -0.242057 0.772421 0.722438 0.077 Uiso 0.5 1 calc GR . P K -2
H1AC H -0.185639 0.875688 0.721388 0.077 Uiso 0.5 1 calc GR . P K -2
C9A C 0.317(2) 0.5490(18) 1.0429(14) 0.042(5) Uani 0.5 1 d . . P L -2
H9A H 0.314638 0.609494 1.070483 0.050 Uiso 0.5 1 calc R . P L -2
C10A C 0.326(2) 0.5448(15) 0.9627(13) 0.034(5) Uani 0.5 1 d . . P L -2
H10A H 0.334519 0.604649 0.935617 0.041 Uiso 0.5 1 calc R . P L -2
C11A C 0.161(2) 0.3942(18) 0.8187(14) 0.029(4) Uani 0.5 1 d . U P M -2
C12A C 0.1036(11) 0.464(2) 0.8489(10) 0.036(3) Uani 0.5 1 d . U P M -2
H12A H 0.122462 0.531264 0.847942 0.043 Uiso 0.5 1 calc R . P M -2
C13A C 0.0191(17) 0.4381(19) 0.8804(14) 0.047(5) Uani 0.5 1 d . U P M -2
H13A H -0.020541 0.486735 0.900799 0.057 Uiso 0.5 1 calc R . P M -2
C14A C -0.007(2) 0.339(2) 0.8818(14) 0.051(5) Uani 0.5 1 d . U P M -2
H14A H -0.061730 0.319321 0.906922 0.061 Uiso 0.5 1 calc R . P M -2
C22B C 0.0384(16) 0.4275(18) 0.6003(14) 0.044(5) Uani 0.5 1 d . . P I -2
C23B C -0.036(2) 0.382(2) 0.6509(18) 0.058(6) Uani 0.5 1 d . . P I -2
H23A H -0.039427 0.311053 0.642192 0.086 Uiso 0.5 1 calc GR . P I -2
H23B H -0.102625 0.411052 0.634708 0.086 Uiso 0.5 1 calc GR . P I -2
H23C H -0.012227 0.395728 0.707772 0.086 Uiso 0.5 1 calc GR . P I -2
C24B C 0.054(2) 0.534(2) 0.6285(19) 0.056(7) Uani 0.5 1 d . . P I -2
H24A H 0.067031 0.535680 0.687196 0.085 Uiso 0.5 1 calc GR . P I -2
H24B H -0.005742 0.572400 0.608356 0.085 Uiso 0.5 1 calc GR . P I -2
H24C H 0.112400 0.561333 0.607919 0.085 Uiso 0.5 1 calc GR . P I -2
C25B C -0.007(2) 0.428(2) 0.5099(14) 0.061(8) Uani 0.5 1 d . . P I -2
H25A H 0.040279 0.460466 0.479755 0.092 Uiso 0.5 1 calc GR . P I -2
H25B H -0.070700 0.463831 0.501853 0.092 Uiso 0.5 1 calc GR . P I -2
H25C H -0.018179 0.360437 0.490922 0.092 Uiso 0.5 1 calc GR . P I -2
C26B C 0.220(2) 0.369(2) 0.5215(17) 0.046(6) Uani 0.5 1 d . . P I -2
H26A H 0.237552 0.437686 0.512707 0.069 Uiso 0.5 1 calc GR . P I -2
H26B H 0.172090 0.345627 0.475710 0.069 Uiso 0.5 1 calc GR . P I -2
H26C H 0.281346 0.328801 0.527321 0.069 Uiso 0.5 1 calc GR . P I -2
C27B C 0.133(3) 0.224(3) 0.624(2) 0.061(8) Uani 0.5 1 d . . P I -2
H27A H 0.195520 0.187607 0.639240 0.091 Uiso 0.5 1 calc GR . P I -2
H27B H 0.098275 0.200496 0.571741 0.091 Uiso 0.5 1 calc GR . P I -2
H27C H 0.089421 0.215139 0.664233 0.091 Uiso 0.5 1 calc GR . P I -2
C35A C 0.504(3) 0.802(3) 0.558(2) 0.048(8) Uani 0.5 1 d . . P J -2
H35A H 0.518239 0.813105 0.502183 0.058 Uiso 0.5 1 calc R . P J -2
C36A C 0.549(2) 0.8922(19) 0.606(2) 0.045(6) Uani 0.5 1 d . . P J -2
H36A H 0.543430 0.883746 0.662355 0.067 Uiso 0.5 1 calc GR . P J -2
H36B H 0.512878 0.951404 0.584814 0.067 Uiso 0.5 1 calc GR . P J -2
H36C H 0.620412 0.898629 0.600626 0.067 Uiso 0.5 1 calc GR . P J -2
C37A C 0.568(3) 0.712(3) 0.5887(15) 0.047(8) Uani 0.5 1 d . . P J -2
H37A H 0.633439 0.716077 0.571196 0.070 Uiso 0.5 1 calc GR . P J -2
H37B H 0.533120 0.652095 0.567107 0.070 Uiso 0.5 1 calc GR . P J -2
H37C H 0.577080 0.710465 0.647355 0.070 Uiso 0.5 1 calc GR . P J -2
C38A C 0.2959(18) 0.8931(19) 0.4975(14) 0.031(4) Uani 0.5 1 d . U P J -2
H38A H 0.224137 0.872830 0.481230 0.037 Uiso 0.5 1 calc R . P J -2
C39A C 0.296(2) 0.9805(17) 0.5528(17) 0.040(5) Uani 0.5 1 d . U P J -2
H39A H 0.365105 0.995600 0.577610 0.060 Uiso 0.5 1 calc GR . P J -2
H39B H 0.255856 0.965122 0.594630 0.060 Uiso 0.5 1 calc GR . P J -2
H39C H 0.266687 1.037381 0.521900 0.060 Uiso 0.5 1 calc GR . P J -2
C40A C 0.333(2) 0.9315(18) 0.4205(16) 0.042(5) Uani 0.5 1 d . U P J -2
H40A H 0.288455 0.984195 0.396428 0.064 Uiso 0.5 1 calc GR . P J -2
H40B H 0.332203 0.877631 0.381977 0.064 Uiso 0.5 1 calc GR . P J -2
H40C H 0.401690 0.956878 0.434611 0.064 Uiso 0.5 1 calc GR . P J -2
C42B C 0.400(3) 0.674(3) 0.408(2) 0.047(8) Uani 0.5 1 d . . P J -2
H42A H 0.410183 0.610522 0.383007 0.071 Uiso 0.5 1 calc GR . P J -2
H42B H 0.465146 0.698819 0.435249 0.071 Uiso 0.5 1 calc GR . P J -2
H42C H 0.370043 0.720560 0.367523 0.071 Uiso 0.5 1 calc GR . P J -2
C44B C 0.0212(17) 0.957(2) 0.7788(18) 0.043(5) Uani 0.5 1 d . . P N -2
H44B H -0.037153 0.987244 0.799224 0.051 Uiso 0.5 1 calc R . P N -2
C45B C 0.0051(19) 0.973(2) 0.6840(18) 0.058(7) Uani 0.5 1 d . . P N -2
H45A H 0.067298 0.957346 0.663870 0.087 Uiso 0.5 1 calc GR . P N -2
H45B H -0.012630 1.042153 0.671943 0.087 Uiso 0.5 1 calc GR . P N -2
H45C H -0.049357 0.930820 0.658139 0.087 Uiso 0.5 1 calc GR . P N -2
C46B C 0.113(2) 1.0107(19) 0.815(2) 0.071(9) Uani 0.5 1 d . . P N -2
H46A H 0.114307 1.017436 0.873174 0.107 Uiso 0.5 1 calc GR . P N -2
H46B H 0.113573 1.076045 0.791052 0.107 Uiso 0.5 1 calc GR . P N -2
H46C H 0.173095 0.974297 0.805916 0.107 Uiso 0.5 1 calc GR . P N -2
C47A C -0.0149(15) 0.7474(17) 0.8924(13) 0.038(4) Uani 0.5 1 d . . P N -2
H47A H 0.035858 0.773537 0.937297 0.046 Uiso 0.5 1 calc R . P N -2
C48A C -0.1179(17) 0.776(2) 0.9166(15) 0.052(6) Uani 0.5 1 d . . P N -2
H48A H -0.120311 0.847196 0.924412 0.078 Uiso 0.5 1 calc GR . P N -2
H48B H -0.125478 0.742558 0.966596 0.078 Uiso 0.5 1 calc GR . P N -2
H48C H -0.172565 0.756195 0.874046 0.078 Uiso 0.5 1 calc GR . P N -2
C49A C 0.001(2) 0.6396(18) 0.8966(18) 0.055(7) Uani 0.5 1 d . . P N -2
H49A H 0.006708 0.614584 0.843197 0.083 Uiso 0.5 1 calc GR . P N -2
H49B H -0.055976 0.608124 0.915655 0.083 Uiso 0.5 1 calc GR . P N -2
H49C H 0.063110 0.625040 0.933743 0.083 Uiso 0.5 1 calc GR . P N -2
C50B C -0.0859(18) 0.7581(19) 0.7441(15) 0.040(5) Uani 0.5 1 d . . P K -2
H50B H -0.076121 0.758931 0.686686 0.047 Uiso 0.5 1 calc R . P K -2
C51B C -0.095(2) 0.6484(18) 0.7686(18) 0.058(7) Uani 0.5 1 d . . P K -2
H51A H -0.029858 0.615623 0.769483 0.087 Uiso 0.5 1 calc GR . P K -2
H51B H -0.146103 0.615725 0.729713 0.087 Uiso 0.5 1 calc GR . P K -2
H51C H -0.113909 0.645040 0.821999 0.087 Uiso 0.5 1 calc GR . P K -2
C52B C 0.386(2) 0.1232(16) 0.8577(13) 0.054(5) Uani 0.5 1 d D U P O -2
H52A H 0.322568 0.128020 0.879409 0.064 Uiso 0.5 1 calc R . P O -2
H52B H 0.442141 0.145380 0.899458 0.064 Uiso 0.5 1 calc R . P O -2
C53B C 0.404(3) 0.0182(15) 0.8325(15) 0.058(6) Uani 0.5 1 d D U P O -2
H53A H 0.457163 -0.013658 0.871418 0.070 Uiso 0.5 1 calc R . P O -2
H53B H 0.341517 -0.020975 0.828597 0.070 Uiso 0.5 1 calc R . P O -2
C54B C 0.436(4) 0.0273(19) 0.753(2) 0.087(8) Uani 0.5 1 d D U P O -2
H54A H 0.509421 0.017663 0.758034 0.104 Uiso 0.5 1 calc R . P O -2
H54B H 0.401643 -0.022745 0.715749 0.104 Uiso 0.5 1 calc R . P O -2
C55B C 0.409(3) 0.1236(18) 0.7239(16) 0.068(7) Uani 0.5 1 d D U P O -2
H55A H 0.466322 0.153802 0.703214 0.082 Uiso 0.5 1 calc R . P O -2
H55B H 0.351673 0.119354 0.679021 0.082 Uiso 0.5 1 calc R . P O -2
Si2A Si 0.1638(5) 0.3999(5) 0.5865(4) 0.0312(12) Uani 0.5 1 d . . P I -1
Si3B Si 0.3474(9) 0.7622(9) 0.5239(7) 0.033(2) Uani 0.5 1 d . U P J -1
C0AA C -0.1232(19) 0.681(2) 0.6871(18) 0.055(6) Uani 0.5 1 d . . P N -1
H0AA H -0.060262 0.645339 0.685462 0.082 Uiso 0.5 1 calc GR . P N -1
H0AB H -0.166576 0.676095 0.634748 0.082 Uiso 0.5 1 calc GR . P N -1
H0AC H -0.157628 0.651525 0.728199 0.082 Uiso 0.5 1 calc GR . P N -1
C9B C 0.262(2) 0.5316(19) 1.0264(16) 0.043(5) Uani 0.5 1 d . . P L -1
H9B H 0.226661 0.583654 1.046750 0.052 Uiso 0.5 1 calc R . P L -1
C10B C 0.2665(19) 0.5289(14) 0.9472(13) 0.032(4) Uani 0.5 1 d . . P L -1
H10B H 0.231710 0.576271 0.911748 0.039 Uiso 0.5 1 calc R . P L -1
C11B C 0.1383(17) 0.4015(17) 0.7869(13) 0.024(4) Uani 0.5 1 d . . P M -1
C12B C 0.0525(13) 0.4528(16) 0.7587(11) 0.035(4) Uani 0.5 1 d . . P M -1
H12B H 0.058214 0.509559 0.727019 0.043 Uiso 0.5 1 calc R . P M -1
C13B C -0.0436(15) 0.4265(15) 0.7737(14) 0.042(5) Uani 0.5 1 d . . P M -1
H13B H -0.100904 0.465274 0.753990 0.051 Uiso 0.5 1 calc R . P M -1
C14B C -0.0520(17) 0.3426(18) 0.8180(15) 0.046(5) Uani 0.5 1 d . U P M -1
H14B H -0.116492 0.323722 0.828571 0.055 Uiso 0.5 1 calc R . P M -1
C22A C 0.1146(16) 0.2697(16) 0.5830(13) 0.037(4) Uani 0.5 1 d . . P I -1
C23A C 0.0179(18) 0.2592(17) 0.623(2) 0.056(7) Uani 0.5 1 d . . P I -1
H23D H 0.036990 0.259092 0.681223 0.083 Uiso 0.5 1 calc GR . P I -1
H23E H -0.016348 0.197544 0.605411 0.083 Uiso 0.5 1 calc GR . P I -1
H23F H -0.027451 0.314496 0.606492 0.083 Uiso 0.5 1 calc GR . P I -1
C24A C 0.082(2) 0.234(2) 0.4984(16) 0.064(8) Uani 0.5 1 d . . P I -1
H24D H 0.053301 0.168328 0.499354 0.097 Uiso 0.5 1 calc GR . P I -1
H24E H 0.139913 0.232811 0.470366 0.097 Uiso 0.5 1 calc GR . P I -1
H24F H 0.030812 0.279172 0.470481 0.097 Uiso 0.5 1 calc GR . P I -1
C25A C 0.188(3) 0.199(2) 0.6303(18) 0.050(6) Uani 0.5 1 d . . P I -1
H25D H 0.203873 0.221740 0.686026 0.075 Uiso 0.5 1 calc GR . P I -1
H25E H 0.250048 0.197342 0.606882 0.075 Uiso 0.5 1 calc GR . P I -1
H25F H 0.158340 0.133737 0.628599 0.075 Uiso 0.5 1 calc GR . P I -1
C26A C 0.0563(15) 0.4860(15) 0.5592(13) 0.038(4) Uani 0.5 1 d . . P I -1
H26D H -0.000452 0.464292 0.584363 0.056 Uiso 0.5 1 calc GR . P I -1
H26E H 0.036146 0.486717 0.500801 0.056 Uiso 0.5 1 calc GR . P I -1
H26F H 0.076686 0.552148 0.577948 0.056 Uiso 0.5 1 calc GR . P I -1
C27A C 0.239(2) 0.406(2) 0.5020(17) 0.040(6) Uani 0.5 1 d . . P I -1
H27D H 0.267685 0.472322 0.500009 0.060 Uiso 0.5 1 calc GR . P I -1
H27E H 0.194902 0.392529 0.451120 0.060 Uiso 0.5 1 calc GR . P I -1
H27F H 0.293288 0.357890 0.510814 0.060 Uiso 0.5 1 calc GR . P I -1
C35B C 0.2674(17) 0.871(2) 0.4746(16) 0.035(5) Uani 0.5 1 d . U P J -1
H35B H 0.197704 0.844664 0.459654 0.042 Uiso 0.5 1 calc R . P J -1
C36B C 0.298(2) 0.900(2) 0.3982(18) 0.048(6) Uani 0.5 1 d . U P J -1
H36D H 0.270379 0.964180 0.381672 0.072 Uiso 0.5 1 calc GR . P J -1
H36E H 0.273589 0.850939 0.356980 0.072 Uiso 0.5 1 calc GR . P J -1
H36F H 0.372030 0.902505 0.405071 0.072 Uiso 0.5 1 calc GR . P J -1
C37B C 0.2576(18) 0.958(2) 0.5302(16) 0.043(5) Uani 0.5 1 d . U P J -1
H37D H 0.322766 0.991489 0.543382 0.065 Uiso 0.5 1 calc GR . P J -1
H37E H 0.236422 0.934531 0.579496 0.065 Uiso 0.5 1 calc GR . P J -1
H37F H 0.207486 1.004498 0.503171 0.065 Uiso 0.5 1 calc GR . P J -1
C38B C 0.489(2) 0.787(2) 0.5266(15) 0.033(5) Uani 0.5 1 d . U P J -1
H38B H 0.496662 0.796515 0.469145 0.039 Uiso 0.5 1 calc R . P J -1
C39B C 0.561(2) 0.703(2) 0.5562(17) 0.038(5) Uani 0.5 1 d . U P J -1
H39D H 0.614101 0.698636 0.522568 0.056 Uiso 0.5 1 calc GR . P J -1
H39E H 0.523884 0.640958 0.552852 0.056 Uiso 0.5 1 calc GR . P J -1
H39F H 0.592406 0.714856 0.611911 0.056 Uiso 0.5 1 calc GR . P J -1
C40B C 0.527(2) 0.882(2) 0.5665(18) 0.045(6) Uani 0.5 1 d . U P J -1
H40D H 0.512820 0.882934 0.621525 0.068 Uiso 0.5 1 calc GR . P J -1
H40E H 0.492573 0.937433 0.536563 0.068 Uiso 0.5 1 calc GR . P J -1
H40F H 0.599511 0.887647 0.567273 0.068 Uiso 0.5 1 calc GR . P J -1
C42A C 0.380(3) 0.639(3) 0.391(2) 0.050(9) Uani 0.5 1 d . . P J -1
H42D H 0.344499 0.677967 0.346422 0.074 Uiso 0.5 1 calc GR . P J -1
H42E H 0.374272 0.569366 0.377819 0.074 Uiso 0.5 1 calc GR . P J -1
H42F H 0.450991 0.658303 0.401510 0.074 Uiso 0.5 1 calc GR . P J -1
C44A C 0.010(2) 0.948(2) 0.8165(13) 0.046(6) Uani 0.5 1 d . . P N -1
H44A H -0.059295 0.964063 0.826003 0.055 Uiso 0.5 1 calc R . P N -1
C45A C 0.0828(18) 0.9792(14) 0.8872(13) 0.043(5) Uani 0.5 1 d . . P N -1
H45D H 0.071779 0.941229 0.934200 0.065 Uiso 0.5 1 calc GR . P N -1
H45E H 0.073157 1.049208 0.897084 0.065 Uiso 0.5 1 calc GR . P N -1
H45F H 0.151438 0.968229 0.877044 0.065 Uiso 0.5 1 calc GR . P N -1
C46A C 0.030(2) 1.002(2) 0.7400(15) 0.050(6) Uani 0.5 1 d . . P N -1
H46D H 0.096755 0.984641 0.729039 0.075 Uiso 0.5 1 calc GR . P N -1
H46E H 0.025788 1.072790 0.748119 0.075 Uiso 0.5 1 calc GR . P N -1
H46F H -0.021104 0.982060 0.694493 0.075 Uiso 0.5 1 calc GR . P N -1
C47B C 0.0426(19) 0.8133(17) 0.9174(14) 0.045(5) Uani 0.5 1 d . . P N -1
H47B H 0.106756 0.850127 0.934404 0.054 Uiso 0.5 1 calc R . P N -1
C48B C -0.040(3) 0.871(3) 0.9471(16) 0.077(10) Uani 0.5 1 d . . P N -1
H48D H -0.045316 0.936556 0.922071 0.115 Uiso 0.5 1 calc GR . P N -1
H48E H -0.024282 0.878532 1.005434 0.115 Uiso 0.5 1 calc GR . P N -1
H48F H -0.104303 0.836725 0.932823 0.115 Uiso 0.5 1 calc GR . P N -1
C49B C 0.0582(18) 0.7094(19) 0.9537(12) 0.046(5) Uani 0.5 1 d . . P N -1
H49D H 0.001529 0.667415 0.931016 0.069 Uiso 0.5 1 calc GR . P N -1
H49E H 0.061966 0.713189 1.011977 0.069 Uiso 0.5 1 calc GR . P N -1
H49F H 0.120827 0.681631 0.941106 0.069 Uiso 0.5 1 calc GR . P N -1
C50A C -0.1004(14) 0.7874(18) 0.7072(13) 0.031(4) Uani 0.5 1 d . . P N -1
H50A H -0.078722 0.815843 0.658207 0.038 Uiso 0.5 1 calc R . P N -1
C51A C -0.2013(16) 0.841(2) 0.7149(15) 0.038(5) Uani 0.5 1 d . . P N -1
H51D H -0.233425 0.808115 0.755603 0.058 Uiso 0.5 1 calc GR . P N -1
H51E H -0.246419 0.839244 0.663220 0.058 Uiso 0.5 1 calc GR . P N -1
H51F H -0.187096 0.909551 0.730749 0.058 Uiso 0.5 1 calc GR . P N -1
C52A C 0.3169(15) 0.1181(13) 0.8253(13) 0.037(4) Uani 0.5 1 d D U P O -1
H52C H 0.244995 0.126214 0.802024 0.044 Uiso 0.5 1 calc R . P O -1
H52D H 0.325905 0.131187 0.883589 0.044 Uiso 0.5 1 calc R . P O -1
C53A C 0.355(2) 0.0164(14) 0.8082(19) 0.053(6) Uani 0.5 1 d D U P O -1
H53C H 0.350179 -0.029159 0.853095 0.064 Uiso 0.5 1 calc R . P O -1
H53D H 0.316179 -0.011081 0.758221 0.064 Uiso 0.5 1 calc R . P O -1
C54A C 0.462(2) 0.0356(16) 0.7997(17) 0.053(5) Uani 0.5 1 d D U P O -1
H54C H 0.505441 0.041089 0.852823 0.064 Uiso 0.5 1 calc R . P O -1
H54D H 0.488571 -0.017206 0.768665 0.064 Uiso 0.5 1 calc R . P O -1
C55A C 0.4566(17) 0.1283(16) 0.7569(17) 0.047(5) Uani 0.5 1 d D U P O -1
H55C H 0.522020 0.162963 0.767830 0.057 Uiso 0.5 1 calc R . P O -1
H55D H 0.438881 0.117278 0.698443 0.057 Uiso 0.5 1 calc R . P O -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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Pb Pb -3.3944 10.1111 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0450
1 0 0 0.0450
2 -4 -5 0.1450
-2 4 5 0.1120
-5 -4 5 0.3300
3 2 -3 0.3430
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
C1 Pb1 La1 59.6(2) . . ?
C1 Pb1 C4 75.5(4) . . ?
C1 Pb1 Li1 54.9(5) . . ?
C4 Pb1 La1 57.3(3) . . ?
C4 Pb1 Li1 52.4(6) . . ?
Li1 Pb1 La1 90.0(4) . . ?
C1 La1 Pb1 42.18(17) . . ?
C2 La1 Pb1 60.52(18) . . ?
C2 La1 C1 28.2(3) . . ?
C2 La1 C4 51.6(3) . . ?
C3 La1 Pb1 61.4(2) . . ?
C3 La1 C1 50.9(3) . . ?
C3 La1 C2 29.8(3) . . ?
C3 La1 C4 29.7(3) . . ?
C3 La1 C31 127.8(3) . . ?
C4 La1 Pb1 42.5(2) . . ?
C4 La1 C1 57.8(3) . . ?
C28 La1 Pb1 88.6(2) . . ?
C28 La1 C1 116.7(3) . . ?
C28 La1 C2 144.7(3) . . ?
C28 La1 C3 146.1(3) . . ?
C28 La1 C4 116.8(4) . . ?
C28 La1 C31 79.4(3) . . ?
C29 La1 Pb1 108.7(2) . . ?
C29 La1 C1 145.6(3) . . ?
C29 La1 C2 168.2(3) . . ?
C29 La1 C3 142.7(3) . . ?
C29 La1 C4 117.7(3) . . ?
C29 La1 C28 30.4(3) . . ?
C29 La1 C30 30.0(3) . . ?
C29 La1 C31 57.6(3) . . ?
C29 La1 C32 77.5(3) . . ?
C30 La1 Pb1 136.6(2) . . ?
C30 La1 C1 173.8(3) . . ?
C30 La1 C2 157.4(3) . . ?
C30 La1 C3 135.2(3) . . ?
C30 La1 C4 126.4(3) . . ?
C30 La1 C28 57.8(3) . . ?
C30 La1 C31 30.0(3) . . ?
C30 La1 C32 56.5(3) . . ?
C31 La1 Pb1 166.3(2) . . ?
C31 La1 C1 150.6(3) . . ?
C31 La1 C2 132.9(3) . . ?
C31 La1 C4 139.4(3) . . ?
C32 La1 Pb1 157.0(3) . . ?
C32 La1 C1 122.2(3) . . ?
C32 La1 C2 114.3(3) . . ?
C32 La1 C3 126.7(3) . . ?
C32 La1 C4 154.1(4) . . ?
C32 La1 C28 87.1(4) . . ?
C32 La1 C31 29.9(3) . . ?
C33 La1 Pb1 127.1(4) . . ?
C33 La1 C1 99.4(3) . . ?
C33 La1 C2 104.4(3) . . ?
C33 La1 C3 129.9(4) . . ?
C33 La1 C4 155.6(3) . . ?
C33 La1 C28 79.9(4) . . ?
C33 La1 C29 85.9(3) . . ?
C33 La1 C30 77.0(3) . . ?
C33 La1 C31 57.4(4) . . ?
C33 La1 C32 30.0(5) . . ?
C34 La1 Pb1 100.7(4) . . ?
C34 La1 C1 89.2(3) . . ?
C34 La1 C2 107.9(3) . . ?
C34 La1 C3 137.6(3) . . ?
C34 La1 C4 142.0(4) . . ?
C34 La1 C28 58.5(4) . . ?
C34 La1 C29 77.8(3) . . ?
C34 La1 C30 85.1(3) . . ?
C34 La1 C31 78.6(4) . . ?
C34 La1 C32 58.1(5) . . ?
C34 La1 C33 31.2(5) . . ?
C34 La1 C35 30.6(5) . . ?
C35 La1 Pb1 86.1(3) . . ?
C35 La1 C1 96.2(3) . . ?
C35 La1 C2 122.8(3) . . ?
C35 La1 C3 144.7(3) . . ?
C35 La1 C4 126.8(4) . . ?
C35 La1 C28 30.6(3) . . ?
C35 La1 C29 57.5(3) . . ?
C35 La1 C30 77.7(3) . . ?
C35 La1 C31 86.8(3) . . ?
C35 La1 C32 78.8(4) . . ?
C35 La1 C33 59.0(5) . . ?
C1 Si1 C17 113.4(4) . . ?
C1 Si1 C21 114.1(7) . . ?
C21 Si1 C17 106.9(6) . . ?
C22 Si1 C1 109.1(5) . . ?
C22 Si1 C17 105.9(6) . . ?
C22 Si1 C21 106.8(10) . . ?
C31 Si4 C44B 100.3(9) . . ?
C31 Si4 C47A 114.0(7) . . ?
C31 Si4 C47B 104.6(8) . . ?
C31 Si4 C50A 110.4(6) . . ?
C47A Si4 C44B 128.3(12) . . ?
C50B Si4 C31 113.4(8) . . ?
C50B Si4 C44B 113.1(11) . . ?
C50B Si4 C47A 88.1(11) . . ?
C44A Si4 C31 112.8(10) . . ?
C44A Si4 C47B 81.1(10) . . ?
C44A Si4 C50A 104.3(10) . . ?
C47B Si4 C50A 138.6(10) . . ?
C52B O1 Li1 132.9(13) . . ?
C55B O1 Li1 118.6(13) . . ?
C55B O1 C52B 108.2(14) . . ?
C52A O1 Li1 125.5(11) . . ?
C55A O1 Li1 124.0(12) . . ?
C55A O1 C52A 110.2(13) . . ?
Pb1 C1 La1 78.3(2) . . ?
Pb1 C1 Li1 72.0(6) . . ?
Si1 C1 Pb1 115.7(4) . . ?
Si1 C1 La1 124.0(4) . . ?
Si1 C1 Li1 127.3(7) . . ?
C2 C1 Pb1 113.7(6) . . ?
C2 C1 La1 70.8(5) . . ?
C2 C1 Si1 130.4(7) . . ?
C2 C1 Li1 65.5(7) . . ?
Li1 C1 La1 108.7(7) . . ?
C1 C2 La1 81.0(5) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C5 122.1(9) . . ?
C1 C2 Li1 78.5(8) . . ?
C3 C2 La1 72.8(5) . . ?
C3 C2 C5 118.4(9) . . ?
C3 C2 Li1 69.2(9) . . ?
C5 C2 La1 115.6(6) . . ?
C5 C2 Li1 124.0(9) . . ?
Li1 C2 La1 119.0(7) . . ?
C2 C3 La1 77.4(5) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 Li1 72.1(9) . . ?
C2 C3 C11A 109.3(12) . . ?
C2 C3 C11B 130.0(12) . . ?
C4 C3 La1 79.1(6) . . ?
C4 C3 Li1 75.1(9) . . ?
C4 C3 C11A 132.3(12) . . ?
C4 C3 C11B 111.8(12) . . ?
Li1 C3 La1 123.2(7) . . ?
C11A C3 La1 117.9(10) . . ?
C11A C3 Li1 117.1(12) . . ?
C11B C3 La1 110.9(10) . . ?
C11B C3 Li1 125.5(12) . . ?
Pb1 C4 La1 80.2(3) . . ?
C3 C4 Pb1 113.2(7) . . ?
C3 C4 La1 71.2(5) . . ?
C3 C4 Li1 66.7(9) . . ?
C3 C4 Si2B 122.7(8) . . ?
C3 C4 Si2A 137.5(8) . . ?
Li1 C4 Pb1 73.7(6) . . ?
Li1 C4 La1 114.8(7) . . ?
Si2B C4 Pb1 121.8(6) . . ?
Si2B C4 La1 130.9(7) . . ?
Si2B C4 Li1 113.6(8) . . ?
Si2A C4 Pb1 109.2(6) . . ?
Si2A C4 La1 114.2(6) . . ?
Si2A C4 Li1 130.7(8) . . ?
C6 C5 C2 121.6(10) . . ?
C6 C5 C10A 113.3(11) . . ?
C6 C5 C10B 115.9(11) . . ?
C10A C5 C2 122.6(12) . . ?
C10B C5 C2 119.6(11) . . ?
C7 C6 C5 121.4(11) . . ?
C8 C7 C6 120.5(11) . . ?
C7 C8 C9A 120.3(12) . . ?
C7 C8 C9B 116.4(14) . . ?
C16 C15 C14B 115.5(13) . . ?
C14A C15 C16 117.8(16) . . ?
C15 C16 C11B 120.5(14) . . ?
C11A C16 C15 127.9(18) . . ?
C18 C17 Si1 111.3(7) . . ?
C18 C17 C19 107.0(11) . . ?
C19 C17 Si1 111.3(7) . . ?
C20 C17 Si1 109.7(8) . . ?
C20 C17 C18 108.7(10) . . ?
C20 C17 C19 108.7(11) . . ?
C29 C28 La1 73.2(5) . . ?
C29 C28 C35 129.6(11) . . ?
C29 C28 Si3A 118.7(8) . . ?
C29 C28 Si3B 109.3(8) . . ?
C35 C28 La1 72.3(5) . . ?
C35 C28 Si3A 110.2(9) . . ?
C35 C28 Si3B 120.9(9) . . ?
Si3A C28 La1 147.5(7) . . ?
Si3B C28 La1 138.8(6) . . ?
C28 C29 La1 76.4(5) . . ?
C30 C29 La1 75.9(5) . . ?
C30 C29 C28 137.8(9) . . ?
C29 C30 La1 74.1(5) . . ?
C29 C30 C31 138.5(9) . . ?
C31 C30 La1 77.4(5) . . ?
Si4 C31 La1 147.5(5) . . ?
C30 C31 La1 72.6(5) . . ?
C30 C31 Si4 114.6(8) . . ?
C32 C31 La1 73.1(6) . . ?
C32 C31 Si4 113.7(8) . . ?
C32 C31 C30 130.3(11) . . ?
C31 C32 La1 77.0(6) . . ?
C33 C32 La1 73.0(7) . . ?
C33 C32 C31 136.7(12) . . ?
C32 C33 La1 77.0(6) . . ?
C32 C33 C34 134.8(11) . . ?
C34 C33 La1 73.8(7) . . ?
C33 C34 La1 74.9(7) . . ?
C35 C34 La1 75.2(6) . . ?
C35 C34 C33 135.6(12) . . ?
C28 C35 La1 77.1(5) . . ?
C34 C35 La1 74.2(6) . . ?
C34 C35 C28 136.7(12) . . ?
C43 C41 Si3A 115.2(10) . . ?
C43 C41 C42B 117.0(18) . . ?
C43 C41 Si3B 109.3(11) . . ?
C43 C41 C42A 101.6(19) . . ?
C42B C41 Si3A 102.1(15) . . ?
C42A C41 Si3B 124.5(18) . . ?
O1 Li1 Pb1 138.8(11) . . ?
O1 Li1 C1 143.5(14) . . ?
O1 Li1 C2 139.0(14) . . ?
O1 Li1 C3 138.0(12) . . ?
O1 Li1 C4 141.3(14) . . ?
C1 Li1 Pb1 53.1(4) . . ?
C2 Li1 Pb1 78.6(6) . . ?
C2 Li1 C1 36.0(4) . . ?
C2 Li1 C4 67.7(7) . . ?
C3 Li1 Pb1 79.8(7) . . ?
C3 Li1 C1 66.1(6) . . ?
C3 Li1 C2 38.8(5) . . ?
C3 Li1 C4 38.3(6) . . ?
C4 Li1 Pb1 53.8(5) . . ?
C4 Li1 C1 75.2(6) . . ?
C4 Si2B C22B 110.8(8) . . ?
C4 Si2B C26B 103.0(10) . . ?
C4 Si2B C27B 121.8(13) . . ?
C22B Si2B C27B 106.9(15) . . ?
C26B Si2B C22B 109.3(13) . . ?
C26B Si2B C27B 104.3(15) . . ?
C28 Si3A C41 106.8(7) . . ?
C28 Si3A C35A 116.7(12) . . ?
C28 Si3A C38A 105.4(10) . . ?
C35A Si3A C41 108.4(12) . . ?
C35A Si3A C38A 110.4(16) . . ?
C38A Si3A C41 108.9(9) . . ?
C10A C9A C8 115.8(19) . . ?
C9A C10A C5 123.4(18) . . ?
C16 C11A C3 127(2) . . ?
C16 C11A C12A 113(2) . . ?
C12A C11A C3 121(2) . . ?
C11A C12A C13A 121(3) . . ?
C12A C13A C14A 119(2) . . ?
C15 C14A C13A 120(2) . . ?
C23B C22B Si2B 111.6(18) . . ?
C23B C22B C25B 111(2) . . ?
C24B C22B Si2B 110.0(16) . . ?
C24B C22B C23B 106(2) . . ?
C24B C22B C25B 108(2) . . ?
C25B C22B Si2B 109.4(17) . . ?
C36A C35A Si3A 119(2) . . ?
C37A C35A Si3A 114(3) . . ?
C37A C35A C36A 108(3) . . ?
C39A C38A Si3A 114.7(16) . . ?
C39A C38A C40A 107(2) . . ?
C40A C38A Si3A 114.5(16) . . ?
C45B C44B Si4 107.9(18) . . ?
C46B C44B Si4 117.6(18) . . ?
C46B C44B C45B 108(3) . . ?
C48A C47A Si4 114.9(16) . . ?
C49A C47A Si4 117.0(16) . . ?
C49A C47A C48A 111(2) . . ?
C1AA C50B Si4 113.1(18) . . ?
C1AA C50B C51B 110(2) . . ?
C51B C50B Si4 112(2) . . ?
O1 C52B C53B 106.1(16) . . ?
C54B C53B C52B 104.9(18) . . ?
C55B C54B C53B 107(2) . . ?
O1 C55B C54B 111(2) . . ?
C22A Si2A C4 109.0(8) . . ?
C26A Si2A C4 117.9(8) . . ?
C26A Si2A C22A 109.2(10) . . ?
C26A Si2A C27A 105.9(12) . . ?
C27A Si2A C4 109.6(10) . . ?
C27A Si2A C22A 104.4(11) . . ?
C41 Si3B C28 117.5(9) . . ?
C41 Si3B C35B 112.9(10) . . ?
C41 Si3B C38B 101.7(12) . . ?
C35B Si3B C28 103.7(11) . . ?
C38B Si3B C28 110.6(9) . . ?
C38B Si3B C35B 110.5(13) . . ?
C10B C9B C8 122(2) . . ?
C9B C10B C5 119(2) . . ?
C16 C11B C3 112.8(16) . . ?
C12B C11B C3 127.5(19) . . ?
C12B C11B C16 119.4(18) . . ?
C11B C12B C13B 124(2) . . ?
C14B C13B C12B 118.0(19) . . ?
C13B C14B C15 122.0(18) . . ?
C23A C22A Si2A 112.5(15) . . ?
C24A C22A Si2A 112.2(17) . . ?
C24A C22A C23A 104(2) . . ?
C24A C22A C25A 111(2) . . ?
C25A C22A Si2A 112.4(16) . . ?
C25A C22A C23A 104(2) . . ?
C36B C35B Si3B 111(2) . . ?
C36B C35B C37B 114(2) . . ?
C37B C35B Si3B 115.2(17) . . ?
C39B C38B Si3B 116.3(19) . . ?
C40B C38B Si3B 115(2) . . ?
C40B C38B C39B 111(3) . . ?
C45A C44A Si4 112.1(15) . . ?
C45A C44A C46A 111(2) . . ?
C46A C44A Si4 108.2(15) . . ?
C48B C47B Si4 108.3(17) . . ?
C48B C47B C49B 114(2) . . ?
C49B C47B Si4 113.5(15) . . ?
C0AA C50A Si4 116.3(16) . . ?
C0AA C50A C51A 108.6(19) . . ?
C51A C50A Si4 115.1(14) . . ?
O1 C52A C53A 102.7(15) . . ?
C54A C53A C52A 102.6(17) . . ?
C55A C54A C53A 103.1(18) . . ?
O1 C55A C54A 106.0(18) . . ?
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
Pb1 La1 3.3530(6) . ?
Pb1 C1 2.300(9) . ?
Pb1 C4 2.300(10) . ?
Pb1 Li1 2.73(2) . ?
La1 C1 2.953(8) . ?
La1 C2 2.823(9) . ?
La1 C3 2.762(9) . ?
La1 C4 2.865(10) . ?
La1 C28 2.741(9) . ?
La1 C29 2.699(9) . ?
La1 C30 2.721(9) . ?
La1 C31 2.783(10) . ?
La1 C32 2.732(10) . ?
La1 C33 2.682(10) . ?
La1 C34 2.668(11) . ?
La1 C35 2.680(10) . ?
Si1 C1 1.858(10) . ?
Si1 C17 1.917(10) . ?
Si1 C21 1.885(14) . ?
Si1 C22 1.849(16) . ?
Si4 C31 1.895(11) . ?
Si4 C44B 1.97(3) . ?
Si4 C47A 1.93(2) . ?
Si4 C50B 1.71(2) . ?
Si4 C44A 1.85(3) . ?
Si4 C47B 1.98(2) . ?
Si4 C50A 2.052(19) . ?
O1 Li1 1.87(2) . ?
O1 C52B 1.47(2) . ?
O1 C55B 1.41(2) . ?
O1 C52A 1.483(18) . ?
O1 C55A 1.40(2) . ?
C1 C2 1.412(13) . ?
C1 Li1 2.35(2) . ?
C2 C3 1.437(14) . ?
C2 C5 1.510(13) . ?
C2 Li1 2.18(2) . ?
C3 C4 1.447(16) . ?
C3 Li1 2.15(2) . ?
C3 C11A 1.52(3) . ?
C3 C11B 1.52(2) . ?
C4 Li1 2.26(3) . ?
C4 Si2B 1.797(11) . ?
C4 Si2A 1.964(13) . ?
C5 C6 1.392(15) . ?
C5 C10A 1.46(2) . ?
C5 C10B 1.43(2) . ?
C6 C7 1.390(17) . ?
C7 C8 1.35(2) . ?
C8 C9A 1.41(3) . ?
C8 C9B 1.44(3) . ?
C15 C16 1.394(16) . ?
C15 C14A 1.21(3) . ?
C15 C14B 1.55(3) . ?
C16 C11A 1.27(3) . ?
C16 C11B 1.47(3) . ?
C17 C18 1.518(15) . ?
C17 C19 1.527(17) . ?
C17 C20 1.505(16) . ?
C28 C29 1.428(14) . ?
C28 C35 1.433(16) . ?
C28 Si3A 1.800(16) . ?
C28 Si3B 1.997(17) . ?
C29 C30 1.404(13) . ?
C30 C31 1.424(13) . ?
C31 C32 1.423(16) . ?
C32 C33 1.40(2) . ?
C33 C34 1.44(2) . ?
C34 C35 1.41(2) . ?
C41 C43 1.51(2) . ?
C41 Si3A 2.10(2) . ?
C41 C42B 1.51(5) . ?
C41 Si3B 1.67(2) . ?
C41 C42A 1.60(4) . ?
Si2B C22B 1.89(2) . ?
Si2B C26B 1.88(3) . ?
Si2B C27B 1.90(4) . ?
Si3A C35A 1.85(4) . ?
Si3A C38A 1.90(2) . ?
C1AA C50B 1.54(4) . ?
C9A C10A 1.38(3) . ?
C11A C12A 1.37(4) . ?
C12A C13A 1.38(3) . ?
C13A C14A 1.39(4) . ?
C22B C23B 1.55(4) . ?
C22B C24B 1.53(4) . ?
C22B C25B 1.55(3) . ?
C35A C36A 1.54(4) . ?
C35A C37A 1.54(5) . ?
C38A C39A 1.51(3) . ?
C38A C40A 1.56(4) . ?
C44B C45B 1.60(4) . ?
C44B C46B 1.49(4) . ?
C47A C48A 1.56(3) . ?
C47A C49A 1.48(3) . ?
C50B C51B 1.56(4) . ?
C52B C53B 1.52(2) . ?
C53B C54B 1.48(3) . ?
C54B C55B 1.43(3) . ?
Si2A C22A 1.89(2) . ?
Si2A C26A 1.86(2) . ?
Si2A C27A 1.88(3) . ?
Si3B C35B 1.94(3) . ?
Si3B C38B 1.94(3) . ?
C0AA C50A 1.51(4) . ?
C9B C10B 1.35(3) . ?
C11B C12B 1.37(3) . ?
C12B C13B 1.41(3) . ?
C13B C14B 1.38(3) . ?
C22A C23A 1.57(4) . ?
C22A C24A 1.50(3) . ?
C22A C25A 1.51(3) . ?
C35B C36B 1.47(4) . ?
C35B C37B 1.53(4) . ?
C38B C39B 1.54(4) . ?
C38B C40B 1.50(4) . ?
C44A C45A 1.48(3) . ?
C44A C46A 1.55(4) . ?
C47B C48B 1.52(3) . ?
C47B C49B 1.54(3) . ?
C50A C51A 1.57(3) . ?
C52A C53A 1.52(2) . ?
C53A C54A 1.50(3) . ?
C54A C55A 1.45(3) . ?
