#------------------------------------------------------------------------------
#$Date: 2022-03-25 01:14:56 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566696.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_1566696
loop_
_publ_author_name
'Reinfandt, Niklas'
'Hauser, Adrian'
'Münzfeld, Luca'
'Roesky, Peter W.'
_publ_section_title
;
 From a nanoparticular solid-state material to molecular
 organo-f-element-polyarsenides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05797A
_journal_year                    2022
_chemical_formula_moiety         'C56 H108 As7 K Nd2 O6 Si8, 4(C6 H6)'
_chemical_formula_sum            'C80 H132 As7 K Nd2 O6 Si8'
_chemical_formula_weight         2266.59
_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
_audit_creation_date             2021-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                111.299(4)
_cell_angle_beta                 104.839(4)
_cell_angle_gamma                100.119(4)
_cell_formula_units_Z            2
_cell_length_a                   15.6899(7)
_cell_length_b                   18.4469(10)
_cell_length_c                   20.1223(11)
_cell_measurement_reflns_used    67163
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      1.98
_cell_volume                     5006.3(5)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_details
;
 424 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.667
_diffrn_reflns_theta_min         1.980
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.0703
_exptl_absorpt_correction_T_min  0.0390
_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.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         26464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0600
_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)+(0.0883P)²+14.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1648
_reflns_d_resolution_high        0.677
_reflns_d_resolution_low         10.288
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              23
_reflns_limit_k_min              -26
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                19574
_reflns_number_total             26464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05797a2.cif
_cod_data_source_block           nrndas7y
_cod_database_code               1566696
_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   0.663
_shelx_estimated_absorpt_t_min   0.363
_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.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C51(H51A,H51B), C48(H48A,H48B), C55(H55A,H55B), C54(H54A,
 H54B), C49(H49A,H49B), C56(H56A,H56B), C45(H45A,H45B), C47(H47A,H47B),
 C53(H53A,H53B), C50(H50A,H50B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C38(H38), C3(H3), C2(H2), C16(H16), C24(H24), C5(H5), C27(H27),
 C25(H25), C35(H35), C14(H14), C36(H36), C69(H69), C74(H74), C70(H70), C62(H62),
  C57(H57), C71(H71), C72(H72), C76(H76), C61(H61), C73(H73), C67(H67),
 C68(H68), C59(H59), C66(H66), C77(H77), C63(H63), C80(H80), C75(H75), C58(H58),
  C79(H79), C78(H78), C64(H64), C65(H65), C60(H60)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C30(H30A,H30B,H30C), C44(H44A,H44B,
 H44C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C11(H11A,
 H11B,H11C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C9(H9A,
 H9B,H9C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C22(H22A,H22B,H22C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
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
Nd1 Nd 0.37250(2) 0.13966(2) 0.82169(2) 0.01963(7) Uani 1 1 d . . . . .
Nd2 Nd 0.76997(2) 0.24302(2) 0.85225(2) 0.02028(7) Uani 1 1 d . . . . .
As1 As 0.58956(4) 0.09635(4) 0.85333(3) 0.02092(12) Uani 1 1 d . . . . .
As3 As 0.56932(4) 0.22045(4) 0.84081(3) 0.02072(12) Uani 1 1 d . . . . .
As2 As 0.44441(4) -0.00258(4) 0.76497(4) 0.02304(12) Uani 1 1 d . . . . .
As4 As 0.68678(4) 0.06068(4) 0.77946(4) 0.02346(13) Uani 1 1 d . . . . .
As6 As 0.52114(4) 0.16859(4) 0.70451(4) 0.02531(13) Uani 1 1 d . . . . .
As7 As 0.59911(4) 0.06479(4) 0.66504(4) 0.02613(13) Uani 1 1 d . . . . .
As5 As 0.43753(4) 0.02310(4) 0.65553(4) 0.02637(13) Uani 1 1 d . . . . .
K1 K 0.44027(9) 0.15641(9) 0.31193(8) 0.0292(3) Uani 1 1 d . . . . .
Si1 Si 0.40529(11) 0.34798(10) 0.99882(10) 0.0247(3) Uani 1 1 d . . . . .
Si2 Si 0.27385(11) 0.00198(11) 0.92663(10) 0.0265(3) Uani 1 1 d . . . . .
Si6 Si 0.83801(11) 0.44528(11) 1.06210(10) 0.0264(3) Uani 1 1 d . . . . .
Si3 Si 0.27411(11) 0.27815(11) 0.69810(11) 0.0274(4) Uani 1 1 d . . . . .
Si7 Si 0.86406(11) 0.15179(11) 0.66689(10) 0.0246(3) Uani 1 1 d . . . . .
Si8 Si 0.70725(11) 0.41548(11) 0.77721(10) 0.0259(3) Uani 1 1 d . . . . .
Si5 Si 0.99140(11) 0.17919(11) 0.95018(10) 0.0266(3) Uani 1 1 d . . . . .
Si4 Si 0.13422(11) -0.05315(11) 0.64246(10) 0.0278(4) Uani 1 1 d . . . . .
O5 O 0.5615(3) 0.2454(3) 0.2582(2) 0.0300(9) Uani 1 1 d . . . . .
O6 O 0.6295(3) 0.2381(3) 0.3972(3) 0.0380(11) Uani 1 1 d . . . . .
O3 O 0.2585(3) 0.1745(3) 0.2659(3) 0.0339(10) Uani 1 1 d . . . . .
O1 O 0.5127(4) 0.2107(3) 0.4741(3) 0.0401(12) Uani 1 1 d . . . . .
O4 O 0.3739(3) 0.1787(3) 0.1802(3) 0.0307(10) Uani 1 1 d . . . . .
O2 O 0.3238(3) 0.1506(3) 0.3978(3) 0.0395(11) Uani 1 1 d . . . . .
C13 C 0.2196(4) 0.1884(4) 0.7822(3) 0.0246(12) Uani 1 1 d . . . . .
H13 H 0.216791 0.233962 0.822473 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7616(4) 0.2660(4) 0.7215(3) 0.0214(11) Uani 1 1 d . . . . .
H38 H 0.706150 0.236400 0.678790 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4426(4) 0.1235(4) 0.9557(3) 0.0225(11) Uani 1 1 d . . . . .
H3 H 0.479811 0.087972 0.955278 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4749(4) 0.2061(4) 0.9750(3) 0.0243(12) Uani 1 1 d . . . . .
H2 H 0.537480 0.235994 0.989125 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3990(4) 0.2388(3) 0.9704(3) 0.0205(11) Uani 1 1 d . . . . .
C12 C 0.2607(4) 0.1925(4) 0.7271(3) 0.0228(11) Uani 1 1 d . . . . .
C34 C 0.8405(4) 0.2375(4) 0.7363(3) 0.0249(12) Uani 1 1 d . . . . .
C16 C 0.2481(4) 0.1098(4) 0.6792(3) 0.0236(12) Uani 1 1 d . . . . .
H16 H 0.268230 0.092661 0.636864 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8223(4) 0.2047(4) 0.9743(3) 0.0248(12) Uani 1 1 d . . . . .
H24 H 0.796110 0.149782 0.964662 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3201(4) 0.1728(4) 0.9467(3) 0.0221(11) Uani 1 1 d . . . . .
H5 H 0.259047 0.176619 0.938801 0.027 Uiso 1 1 calc R U . . .
C26 C 0.8436(4) 0.3411(4) 1.0081(3) 0.0231(11) Uani 1 1 d . . . . .
C23 C 0.9057(4) 0.2347(4) 0.9647(3) 0.0234(11) Uani 1 1 d . . . . .
C4 C 0.3441(4) 0.1001(4) 0.9364(3) 0.0234(11) Uani 1 1 d . . . . .
C27 C 0.9182(4) 0.3194(4) 0.9873(3) 0.0247(12) Uani 1 1 d . . . . .
H27 H 0.969564 0.356356 0.988201 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7777(4) 0.3441(4) 0.7789(3) 0.0238(11) Uani 1 1 d . . . . .
C25 C 0.7846(4) 0.2680(4) 1.0002(3) 0.0246(12) Uani 1 1 d . . . . .
H25 H 0.728720 0.263201 1.010753 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9062(4) 0.3021(4) 0.8054(3) 0.0243(12) Uani 1 1 d . . . . .
H35 H 0.966316 0.301695 0.829998 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2016(4) 0.0568(4) 0.7029(3) 0.0223(11) Uani 1 1 d . . . . .
C14 C 0.1849(4) 0.1078(4) 0.7675(3) 0.0263(12) Uani 1 1 d . . . . .
H14 H 0.154491 0.089332 0.796163 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6403(4) 0.4268(4) 0.8427(4) 0.0286(13) Uani 1 1 d . . . . .
H42A H 0.594475 0.374480 0.826347 0.043 Uiso 1 1 calc R U . . .
H42B H 0.608747 0.467958 0.841692 0.043 Uiso 1 1 calc R U . . .
H42C H 0.682438 0.443883 0.894604 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8689(4) 0.3662(4) 0.8314(3) 0.0239(12) Uani 1 1 d . . . . .
H36 H 0.899078 0.415760 0.876156 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8783(4) 0.5178(4) 1.0239(4) 0.0330(14) Uani 1 1 d . . . . .
H33A H 0.940960 0.518815 1.024024 0.049 Uiso 1 1 calc R U . . .
H33B H 0.878318 0.572495 1.055881 0.049 Uiso 1 1 calc R U . . .
H33C H 0.836643 0.500126 0.971728 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4423(4) 0.3848(4) 0.9329(4) 0.0320(14) Uani 1 1 d . . . . .
H7A H 0.502816 0.377638 0.933272 0.048 Uiso 1 1 calc R U . . .
H7B H 0.446577 0.442701 0.949563 0.048 Uiso 1 1 calc R U . . .
H7C H 0.397010 0.353499 0.881272 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4889(4) 0.4084(4) 1.0978(4) 0.0296(13) Uani 1 1 d . . . . .
H6A H 0.465233 0.392718 1.132749 0.044 Uiso 1 1 calc R U . . .
H6B H 0.497177 0.466566 1.112016 0.044 Uiso 1 1 calc R U . . .
H6C H 0.548454 0.397592 1.100701 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2755(5) -0.0865(4) 0.8454(5) 0.0402(16) Uani 1 1 d . . . . .
H10A H 0.248579 -0.082044 0.797977 0.060 Uiso 1 1 calc R U . . .
H10B H 0.239393 -0.136997 0.843174 0.060 Uiso 1 1 calc R U . . .
H10C H 0.339388 -0.087337 0.852234 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6256(5) 0.3776(4) 0.6783(4) 0.0354(15) Uani 1 1 d . . . . .
H43A H 0.660445 0.374419 0.643811 0.053 Uiso 1 1 calc R U . . .
H43B H 0.588834 0.414998 0.676100 0.053 Uiso 1 1 calc R U . . .
H43C H 0.584419 0.323262 0.662843 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5249(4) 0.2055(5) 0.1777(4) 0.0343(14) Uani 1 1 d . . . . .
H52A H 0.518425 0.146604 0.160118 0.041 Uiso 1 1 calc R U . . .
H52B H 0.566939 0.228518 0.156298 0.041 Uiso 1 1 calc R U . . .
C30 C 1.0477(4) 0.1992(5) 0.8853(4) 0.0368(15) Uani 1 1 d . . . . .
H30A H 1.000934 0.180627 0.834948 0.055 Uiso 1 1 calc R U . . .
H30B H 1.093727 0.169800 0.880890 0.055 Uiso 1 1 calc R U . . .
H30C H 1.078056 0.257835 0.905805 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4326(5) 0.2177(5) 0.1517(4) 0.0374(15) Uani 1 1 d . . . . .
H51A H 0.438305 0.276641 0.171544 0.045 Uiso 1 1 calc R U . . .
H51B H 0.406822 0.193474 0.095405 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7874(5) 0.5191(4) 0.8076(4) 0.0375(15) Uani 1 1 d . . . . .
H44A H 0.830877 0.538011 0.859390 0.056 Uiso 1 1 calc R U . . .
H44B H 0.751526 0.557324 0.806535 0.056 Uiso 1 1 calc R U . . .
H44C H 0.821793 0.515988 0.772775 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7827(4) 0.1254(5) 0.5706(4) 0.0355(15) Uani 1 1 d . . . . .
H41A H 0.719294 0.115332 0.570599 0.053 Uiso 1 1 calc R U . . .
H41B H 0.788634 0.076360 0.533421 0.053 Uiso 1 1 calc R U . . .
H41C H 0.797324 0.170767 0.556828 0.053 Uiso 1 1 calc R U . . .
C39 C 0.9860(4) 0.1893(5) 0.6743(4) 0.0330(14) Uani 1 1 d . . . . .
H39A H 0.997557 0.243823 0.675440 0.049 Uiso 1 1 calc R U . . .
H39B H 0.996574 0.152006 0.630209 0.049 Uiso 1 1 calc R U . . .
H39C H 1.027878 0.191917 0.721068 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7167(4) 0.4372(5) 1.0578(4) 0.0386(16) Uani 1 1 d . . . . .
H32A H 0.676330 0.416555 1.004719 0.058 Uiso 1 1 calc R U . . .
H32B H 0.712596 0.491160 1.087368 0.058 Uiso 1 1 calc R U . . .
H32C H 0.697378 0.399750 1.079032 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1537(4) 0.0038(4) 0.9174(4) 0.0369(15) Uani 1 1 d . . . . .
H11A H 0.154397 0.051832 0.959979 0.055 Uiso 1 1 calc R U . . .
H11B H 0.119218 -0.045653 0.917924 0.055 Uiso 1 1 calc R U . . .
H11C H 0.123840 0.006058 0.869328 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8530(5) 0.0558(4) 0.6800(4) 0.0352(15) Uani 1 1 d . . . . .
H40A H 0.893506 0.068053 0.731131 0.053 Uiso 1 1 calc R U . . .
H40B H 0.870867 0.016932 0.641970 0.053 Uiso 1 1 calc R U . . .
H40C H 0.788834 0.032199 0.673696 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1994(5) 0.1344(5) 0.2925(4) 0.0406(16) Uani 1 1 d . . . . .
H48A H 0.192544 0.075279 0.270293 0.049 Uiso 1 1 calc R U . . .
H48B H 0.137546 0.141722 0.276973 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2901(4) 0.3595(4) 0.9962(4) 0.0368(16) Uani 1 1 d . . . . .
H8A H 0.244408 0.322779 0.945711 0.055 Uiso 1 1 calc R U . . .
H8B H 0.291425 0.415926 1.006662 0.055 Uiso 1 1 calc R U . . .
H8C H 0.273268 0.345759 1.034767 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2046(4) -0.1229(4) 0.6199(4) 0.0339(14) Uani 1 1 d . . . . .
H21A H 0.236004 -0.111012 0.587047 0.051 Uiso 1 1 calc R U . . .
H21B H 0.164528 -0.179359 0.593507 0.051 Uiso 1 1 calc R U . . .
H21C H 0.250705 -0.115199 0.667111 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6628(5) 0.2665(5) 0.4775(4) 0.0434(18) Uani 1 1 d . . . . .
H55A H 0.656989 0.321694 0.502307 0.052 Uiso 1 1 calc R U . . .
H55B H 0.728713 0.269290 0.495853 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3285(5) -0.0088(5) 1.0154(4) 0.0440(18) Uani 1 1 d . . . . .
H9A H 0.393233 -0.006309 1.021981 0.066 Uiso 1 1 calc R U . . .
H9B H 0.295426 -0.061358 1.011472 0.066 Uiso 1 1 calc R U . . .
H9C H 0.325566 0.035455 1.059331 0.066 Uiso 1 1 calc R U . . .
C54 C 0.6842(4) 0.2854(5) 0.3722(4) 0.0383(16) Uani 1 1 d . . . . .
H54A H 0.750301 0.290874 0.394671 0.046 Uiso 1 1 calc R U . . .
H54B H 0.676532 0.340598 0.388213 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0570(5) -0.0870(5) 0.6894(4) 0.0412(17) Uani 1 1 d . . . . .
H20A H 0.094553 -0.087946 0.736024 0.062 Uiso 1 1 calc R U . . .
H20B H 0.015056 -0.141807 0.654639 0.062 Uiso 1 1 calc R U . . .
H20C H 0.020867 -0.049054 0.702072 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2241(5) 0.1415(5) 0.1845(4) 0.0419(17) Uani 1 1 d . . . . .
H49A H 0.160268 0.144099 0.166418 0.050 Uiso 1 1 calc R U . . .
H49B H 0.222956 0.083720 0.162380 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6059(5) 0.2078(5) 0.4956(4) 0.0446(19) Uani 1 1 d . . . . .
H56A H 0.608135 0.152028 0.467457 0.054 Uiso 1 1 calc R U . . .
H56B H 0.630489 0.222435 0.550764 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3931(5) 0.3226(5) 0.7028(5) 0.0470(19) Uani 1 1 d . . . . .
H18A H 0.434735 0.349726 0.755924 0.071 Uiso 1 1 calc R U . . .
H18B H 0.392186 0.362363 0.681112 0.071 Uiso 1 1 calc R U . . .
H18C H 0.414762 0.279049 0.673660 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2367(5) 0.3601(4) 0.7591(4) 0.0386(16) Uani 1 1 d . . . . .
H19A H 0.173897 0.337189 0.756353 0.058 Uiso 1 1 calc R U . . .
H19B H 0.237468 0.402929 0.741119 0.058 Uiso 1 1 calc R U . . .
H19C H 0.278891 0.383415 0.811901 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1948(5) 0.2363(5) 0.5974(4) 0.0372(15) Uani 1 1 d . . . . .
H17A H 0.209830 0.189332 0.565832 0.056 Uiso 1 1 calc R U . . .
H17B H 0.202125 0.278477 0.578809 0.056 Uiso 1 1 calc R U . . .
H17C H 0.130793 0.219274 0.594848 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4547(6) 0.1616(5) 0.4946(4) 0.051(2) Uani 1 1 d . . . . .
H45A H 0.481790 0.175868 0.549482 0.062 Uiso 1 1 calc R U . . .
H45B H 0.448230 0.103447 0.465439 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2400(5) 0.1695(5) 0.3772(5) 0.0467(19) Uani 1 1 d . . . . .
H47A H 0.251992 0.229405 0.399197 0.056 Uiso 1 1 calc R U . . .
H47B H 0.196256 0.146476 0.397282 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9323(5) 0.0694(5) 0.9134(5) 0.0446(18) Uani 1 1 d . . . . .
H29A H 0.918332 0.058251 0.954105 0.067 Uiso 1 1 calc R U . . .
H29B H 0.972552 0.037866 0.895477 0.067 Uiso 1 1 calc R U . . .
H29C H 0.874768 0.053895 0.871113 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6533(4) 0.2435(5) 0.2889(4) 0.0366(15) Uani 1 1 d . . . . .
H53A H 0.694989 0.271054 0.270041 0.044 Uiso 1 1 calc R U . . .
H53B H 0.654703 0.186389 0.272846 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9143(5) 0.4839(4) 1.1630(4) 0.0378(15) Uani 1 1 d . . . . .
H31A H 0.897989 0.443933 1.182547 0.057 Uiso 1 1 calc R U . . .
H31B H 0.906334 0.535618 1.193601 0.057 Uiso 1 1 calc R U . . .
H31C H 0.978883 0.492468 1.165899 0.057 Uiso 1 1 calc R U . . .
C28 C 1.0848(5) 0.2141(6) 1.0429(4) 0.050(2) Uani 1 1 d . . . . .
H28A H 1.105254 0.273831 1.068371 0.075 Uiso 1 1 calc R U . . .
H28B H 1.136911 0.194453 1.034339 0.075 Uiso 1 1 calc R U . . .
H28C H 1.061605 0.192547 1.074844 0.075 Uiso 1 1 calc R U . . .
C69 C 0.4117(6) 0.4054(5) 0.4704(5) 0.051(2) Uani 1 1 d . . . . .
H69 H 0.417766 0.404860 0.518364 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2849(4) 0.1893(5) 0.1596(4) 0.0391(16) Uani 1 1 d . . . . .
H50A H 0.258705 0.170308 0.103779 0.047 Uiso 1 1 calc R U . . .
H50B H 0.289388 0.247762 0.184337 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0575(5) -0.0598(5) 0.5510(4) 0.0394(16) Uani 1 1 d . . . . .
H22A H 0.017689 -0.024879 0.561649 0.059 Uiso 1 1 calc R U . . .
H22B H 0.019137 -0.116338 0.518418 0.059 Uiso 1 1 calc R U . . .
H22C H 0.095470 -0.041620 0.524879 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3621(6) 0.1759(5) 0.4774(4) 0.0488(19) Uani 1 1 d . . . . .
H46A H 0.321176 0.144281 0.493849 0.059 Uiso 1 1 calc R U . . .
H46B H 0.368801 0.234394 0.504964 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4591(6) 0.3658(5) 0.4268(6) 0.055(2) Uani 1 1 d . . . . .
H74 H 0.496707 0.336685 0.444352 0.066 Uiso 1 1 calc R U . . .
C70 C 0.3546(6) 0.4463(5) 0.4429(6) 0.053(2) Uani 1 1 d . . . . .
H70 H 0.320148 0.472162 0.471577 0.064 Uiso 1 1 calc R U . . .
C62 C 1.0841(6) 0.5818(6) 0.4892(6) 0.064(3) Uani 1 1 d . . . . .
H62 H 1.078433 0.568566 0.529656 0.076 Uiso 1 1 calc R U . . .
C57 C 1.0646(6) 0.6486(6) 0.4858(5) 0.054(2) Uani 1 1 d . . . . .
H57 H 1.049268 0.684048 0.525688 0.065 Uiso 1 1 calc R U . . .
C71 C 0.3484(6) 0.4489(5) 0.3749(6) 0.053(2) Uani 1 1 d . . . . .
H71 H 0.310633 0.477453 0.356641 0.064 Uiso 1 1 calc R U . . .
C72 C 0.3973(6) 0.4097(6) 0.3325(5) 0.054(2) Uani 1 1 d . . . . .
H72 H 0.392797 0.411565 0.285166 0.064 Uiso 1 1 calc R U . . .
C76 C -0.0549(8) 0.2948(6) 0.2952(7) 0.069(3) Uani 1 1 d . . . . .
H76 H -0.103015 0.287527 0.314956 0.082 Uiso 1 1 calc R U . . .
C61 C 1.1117(7) 0.5331(6) 0.4354(7) 0.073(3) Uani 1 1 d . . . . .
H61 H 1.128954 0.487862 0.440176 0.088 Uiso 1 1 calc R U . . .
C73 C 0.4521(6) 0.3684(5) 0.3581(6) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.485140 0.341545 0.328559 0.065 Uiso 1 1 calc R U . . .
C67 C 0.8339(6) 0.4911(7) 0.3386(6) 0.060(2) Uani 1 1 d . . . . .
H67 H 0.894028 0.490606 0.337635 0.072 Uiso 1 1 calc R U . . .
C68 C 0.8230(6) 0.5454(7) 0.4012(6) 0.068(3) Uani 1 1 d . . . . .
H68 H 0.875914 0.581766 0.444172 0.082 Uiso 1 1 calc R U . . .
C59 C 1.0919(7) 0.6182(8) 0.3693(6) 0.074(3) Uani 1 1 d . . . . .
H59 H 1.093971 0.631112 0.328004 0.089 Uiso 1 1 calc R U . . .
C66 C 0.7589(8) 0.4385(6) 0.2785(7) 0.069(3) Uani 1 1 d . . . . .
H66 H 0.766277 0.401025 0.234826 0.083 Uiso 1 1 calc R U . . .
C77 C -0.0759(8) 0.2965(6) 0.2256(7) 0.071(3) Uani 1 1 d . . . . .
H77 H -0.137314 0.290462 0.197081 0.085 Uiso 1 1 calc R U . . .
C63 C 0.7375(8) 0.5479(7) 0.4029(7) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.730976 0.588014 0.445480 0.089 Uiso 1 1 calc R U . . .
C80 C 0.1040(7) 0.3128(6) 0.3090(6) 0.060(2) Uani 1 1 d . . . . .
H80 H 0.165160 0.317759 0.337050 0.072 Uiso 1 1 calc R U . . .
C75 C 0.0344(8) 0.3032(6) 0.3382(7) 0.071(3) Uani 1 1 d . . . . .
H75 H 0.047182 0.302323 0.386616 0.085 Uiso 1 1 calc R U . . .
C58 C 1.0665(6) 0.6663(6) 0.4267(6) 0.058(2) Uani 1 1 d . . . . .
H58 H 1.050042 0.712795 0.424675 0.069 Uiso 1 1 calc R U . . .
C79 C 0.0848(7) 0.3151(6) 0.2401(6) 0.057(2) Uani 1 1 d . . . . .
H79 H 0.133084 0.322091 0.220550 0.068 Uiso 1 1 calc R U . . .
C78 C -0.0044(7) 0.3074(6) 0.1979(6) 0.063(2) Uani 1 1 d . . . . .
H78 H -0.016408 0.309594 0.150029 0.075 Uiso 1 1 calc R U . . .
C64 C 0.6626(7) 0.4938(6) 0.3445(9) 0.077(4) Uani 1 1 d . . . . .
H64 H 0.603282 0.493714 0.347807 0.093 Uiso 1 1 calc R U . . .
C65 C 0.6692(7) 0.4383(7) 0.2796(7) 0.081(4) Uani 1 1 d . . . . .
H65 H 0.615639 0.401416 0.237439 0.097 Uiso 1 1 calc R U . . .
C60 C 1.1150(8) 0.5484(8) 0.3737(7) 0.088(4) Uani 1 1 d . . . . .
H60 H 1.132334 0.513219 0.335153 0.106 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'
As As 0.0499 2.0058 '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'
Nd Nd -0.1943 3.0179 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -5 0.1150
0 -3 5 0.1120
6 -3 -1 0.2020
-7 3 1 0.1610
0 -7 -2 0.0580
0 3 1 0.0690
5 3 1 0.1360
-5 -1 6 0.1530
-2 3 -3 0.1420
3 2 -6 0.1610
1 3 -6 0.1280
5 1 -6 0.1920
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
As2 Nd1 As3 77.087(17) . . ?
C13 Nd1 As3 127.43(13) . . ?
C13 Nd1 As2 140.13(13) . . ?
C13 Nd1 C3 125.60(16) . . ?
C13 Nd1 C2 116.49(17) . . ?
C13 Nd1 C1 86.58(17) . . ?
C13 Nd1 C12 29.98(16) . . ?
C13 Nd1 C16 48.01(17) . . ?
C13 Nd1 C5 77.35(16) . . ?
C13 Nd1 C4 99.82(16) . . ?
C13 Nd1 C15 48.75(18) . . ?
C3 Nd1 As3 88.62(11) . . ?
C3 Nd1 As2 79.63(12) . . ?
C3 Nd1 C12 154.34(16) . . ?
C3 Nd1 C16 159.02(17) . . ?
C3 Nd1 C15 130.03(17) . . ?
C2 Nd1 As3 73.06(12) . . ?
C2 Nd1 As2 99.75(12) . . ?
C2 Nd1 C3 29.00(18) . . ?
C2 Nd1 C12 134.85(18) . . ?
C2 Nd1 C16 163.60(17) . . ?
C2 Nd1 C4 49.18(18) . . ?
C2 Nd1 C15 149.45(16) . . ?
C1 Nd1 As3 91.53(11) . . ?
C1 Nd1 As2 127.71(11) . . ?
C1 Nd1 C3 48.84(17) . . ?
C1 Nd1 C2 29.93(16) . . ?
C1 Nd1 C12 108.04(17) . . ?
C1 Nd1 C16 134.31(16) . . ?
C1 Nd1 C4 49.75(17) . . ?
C1 Nd1 C15 125.90(16) . . ?
C12 Nd1 As3 104.85(11) . . ?
C12 Nd1 As2 124.24(12) . . ?
C12 Nd1 C16 29.27(17) . . ?
C16 Nd1 As3 110.84(12) . . ?
C16 Nd1 As2 96.66(12) . . ?
C5 Nd1 As3 119.72(12) . . ?
C5 Nd1 As2 120.92(12) . . ?
C5 Nd1 C3 48.31(16) . . ?
C5 Nd1 C2 48.54(16) . . ?
C5 Nd1 C1 29.75(17) . . ?
C5 Nd1 C12 106.35(16) . . ?
C5 Nd1 C16 121.42(16) . . ?
C5 Nd1 C4 29.68(17) . . ?
C5 Nd1 C15 101.47(16) . . ?
C4 Nd1 As3 118.22(12) . . ?
C4 Nd1 As2 91.28(12) . . ?
C4 Nd1 C3 29.95(16) . . ?
C4 Nd1 C12 129.68(16) . . ?
C4 Nd1 C16 130.83(17) . . ?
C4 Nd1 C15 102.71(17) . . ?
C15 Nd1 As3 137.42(11) . . ?
C15 Nd1 As2 91.52(12) . . ?
C15 Nd1 C12 49.07(17) . . ?
C15 Nd1 C16 29.00(16) . . ?
C14 Nd1 As3 153.83(13) . . ?
C14 Nd1 As2 116.07(14) . . ?
C14 Nd1 C13 29.24(18) . . ?
C14 Nd1 C3 115.23(17) . . ?
C14 Nd1 C2 122.83(17) . . ?
C14 Nd1 C1 96.37(17) . . ?
C14 Nd1 C12 48.98(17) . . ?
C14 Nd1 C16 47.86(17) . . ?
C14 Nd1 C5 74.56(17) . . ?
C14 Nd1 C4 85.31(17) . . ?
C14 Nd1 C15 29.68(17) . . ?
As4 Nd2 As3 76.539(17) . . ?
C38 Nd2 As3 99.68(11) . . ?
C38 Nd2 As4 98.91(13) . . ?
C38 Nd2 C34 29.66(15) . . ?
C34 Nd2 As3 126.39(12) . . ?
C34 Nd2 As4 92.21(13) . . ?
C24 Nd2 As3 95.78(12) . . ?
C24 Nd2 As4 77.61(14) . . ?
C24 Nd2 C38 162.91(16) . . ?
C24 Nd2 C34 133.25(16) . . ?
C24 Nd2 C26 48.84(18) . . ?
C24 Nd2 C37 154.37(19) . . ?
C24 Nd2 C25 29.12(17) . . ?
C26 Nd2 As3 95.47(11) . . ?
C26 Nd2 As4 125.13(12) . . ?
C26 Nd2 C38 135.70(17) . . ?
C26 Nd2 C34 130.84(17) . . ?
C26 Nd2 C25 29.71(17) . . ?
C23 Nd2 As3 125.10(12) . . ?
C23 Nd2 As4 90.80(13) . . ?
C23 Nd2 C38 135.19(16) . . ?
C23 Nd2 C34 106.98(16) . . ?
C23 Nd2 C24 29.77(16) . . ?
C23 Nd2 C26 49.80(17) . . ?
C23 Nd2 C27 29.88(18) . . ?
C23 Nd2 C37 130.39(17) . . ?
C23 Nd2 C25 49.07(16) . . ?
C23 Nd2 C35 88.31(17) . . ?
C27 Nd2 As3 124.35(12) . . ?
C27 Nd2 As4 120.46(13) . . ?
C27 Nd2 C38 124.97(17) . . ?
C27 Nd2 C34 106.70(17) . . ?
C27 Nd2 C24 48.24(18) . . ?
C27 Nd2 C26 29.59(16) . . ?
C27 Nd2 C37 106.58(18) . . ?
C27 Nd2 C25 48.24(17) . . ?
C37 Nd2 As3 97.00(11) . . ?
C37 Nd2 As4 127.06(13) . . ?
C37 Nd2 C38 29.37(17) . . ?
C37 Nd2 C34 49.54(17) . . ?
C37 Nd2 C26 107.71(18) . . ?
C37 Nd2 C25 134.09(18) . . ?
C25 Nd2 As3 79.26(11) . . ?
C25 Nd2 As4 96.89(13) . . ?
C25 Nd2 C38 163.46(18) . . ?
C25 Nd2 C34 154.25(17) . . ?
C35 Nd2 As3 145.29(12) . . ?
C35 Nd2 As4 116.07(13) . . ?
C35 Nd2 C38 48.18(16) . . ?
C35 Nd2 C34 29.77(18) . . ?
C35 Nd2 C24 118.07(17) . . ?
C35 Nd2 C26 101.09(17) . . ?
C35 Nd2 C27 78.99(18) . . ?
C35 Nd2 C37 48.93(16) . . ?
C35 Nd2 C25 127.09(18) . . ?
C36 Nd2 As3 122.52(12) . . ?
C36 Nd2 As4 141.62(13) . . ?
C36 Nd2 C38 48.52(18) . . ?
C36 Nd2 C34 49.42(18) . . ?
C36 Nd2 C24 126.57(18) . . ?
C36 Nd2 C26 88.49(18) . . ?
C36 Nd2 C23 100.40(17) . . ?
C36 Nd2 C27 78.55(18) . . ?
C36 Nd2 C37 29.99(16) . . ?
C36 Nd2 C25 118.20(18) . . ?
C36 Nd2 C35 29.50(17) . . ?
As2 As1 As3 101.44(3) . . ?
As4 As1 As3 100.87(3) . . ?
As4 As1 As2 99.84(3) . . ?
Nd2 As3 Nd1 160.25(2) . . ?
As1 As3 Nd1 80.59(2) . . ?
As1 As3 Nd2 80.14(2) . . ?
As6 As3 Nd1 88.15(2) . . ?
As6 As3 Nd2 90.58(2) . . ?
As6 As3 As1 98.88(3) . . ?
Nd1 As2 K1 170.65(3) . 2_656 ?
As1 As2 Nd1 82.37(2) . . ?
As1 As2 K1 92.03(3) . 2_656 ?
As5 As2 Nd1 87.66(2) . . ?
As5 As2 As1 99.63(3) . . ?
As5 As2 K1 85.89(3) . 2_656 ?
Nd2 As4 K1 173.36(3) . 2_656 ?
As1 As4 Nd2 81.58(2) . . ?
As1 As4 K1 93.45(3) . 2_656 ?
As7 As4 Nd2 90.46(3) . . ?
As7 As4 As1 99.61(3) . . ?
As7 As4 K1 86.01(3) . 2_656 ?
As3 As6 As7 105.32(3) . . ?
As3 As6 As5 105.22(3) . . ?
As7 As6 As5 59.85(3) . . ?
As4 As7 As6 105.98(3) . . ?
As4 As7 As5 104.96(3) . . ?
As6 As7 As5 60.34(3) . . ?
As2 As5 As6 106.18(3) . . ?
As2 As5 As7 104.69(3) . . ?
As7 As5 As6 59.81(3) . . ?
As4 K1 As2 59.92(3) 2_656 2_656 ?
O5 K1 As2 79.78(9) . 2_656 ?
O5 K1 As4 127.65(10) . 2_656 ?
O6 K1 As2 76.54(10) . 2_656 ?
O6 K1 As4 130.60(11) . 2_656 ?
O6 K1 O5 57.68(13) . . ?
O6 K1 O3 145.63(15) . . ?
O6 K1 O1 58.28(15) . . ?
O6 K1 O2 115.75(15) . . ?
O3 K1 As2 135.81(11) . 2_656 ?
O3 K1 As4 83.33(10) . 2_656 ?
O3 K1 O5 109.34(13) . . ?
O1 K1 As2 104.77(10) . 2_656 ?
O1 K1 As4 109.49(11) . 2_656 ?
O1 K1 O5 112.24(15) . . ?
O1 K1 O3 110.48(14) . . ?
O4 K1 As2 97.11(10) . 2_656 ?
O4 K1 As4 93.98(10) . 2_656 ?
O4 K1 O5 57.22(12) . . ?
O4 K1 O6 114.66(14) . . ?
O4 K1 O3 59.36(13) . . ?
O4 K1 O1 153.69(15) . . ?
O4 K1 O2 118.28(14) . . ?
O2 K1 As2 127.22(11) . 2_656 ?
O2 K1 As4 78.66(11) . 2_656 ?
O2 K1 O5 151.87(15) . . ?
O2 K1 O3 58.93(14) . . ?
O2 K1 O1 57.97(15) . . ?
C1 Si1 C7 110.7(3) . . ?
C1 Si1 C6 108.5(3) . . ?
C6 Si1 C7 110.2(3) . . ?
C8 Si1 C1 108.9(3) . . ?
C8 Si1 C7 109.2(3) . . ?
C8 Si1 C6 109.2(3) . . ?
C4 Si2 C9 106.8(3) . . ?
C10 Si2 C4 112.0(3) . . ?
C10 Si2 C11 110.8(3) . . ?
C10 Si2 C9 107.4(4) . . ?
C11 Si2 C4 110.2(3) . . ?
C11 Si2 C9 109.5(3) . . ?
C26 Si6 C33 112.0(3) . . ?
C32 Si6 C26 108.1(3) . . ?
C32 Si6 C33 110.8(3) . . ?
C32 Si6 C31 109.3(3) . . ?
C31 Si6 C26 108.3(3) . . ?
C31 Si6 C33 108.3(3) . . ?
C18 Si3 C12 115.1(3) . . ?
C19 Si3 C12 108.8(3) . . ?
C19 Si3 C18 109.2(4) . . ?
C19 Si3 C17 108.9(3) . . ?
C17 Si3 C12 106.6(3) . . ?
C17 Si3 C18 108.2(4) . . ?
C34 Si7 C39 106.7(3) . . ?
C34 Si7 C40 117.5(3) . . ?
C41 Si7 C34 107.7(3) . . ?
C41 Si7 C39 110.9(3) . . ?
C41 Si7 C40 107.5(4) . . ?
C39 Si7 C40 106.6(3) . . ?
C37 Si8 C44 108.3(3) . . ?
C42 Si8 C37 113.9(3) . . ?
C42 Si8 C44 107.2(3) . . ?
C43 Si8 C37 108.3(3) . . ?
C43 Si8 C42 108.9(3) . . ?
C43 Si8 C44 110.2(3) . . ?
C23 Si5 C30 112.9(3) . . ?
C23 Si5 C28 108.8(3) . . ?
C29 Si5 C23 108.0(3) . . ?
C29 Si5 C30 111.0(4) . . ?
C29 Si5 C28 109.7(4) . . ?
C28 Si5 C30 106.4(4) . . ?
C21 Si4 C15 115.1(3) . . ?
C21 Si4 C20 110.1(3) . . ?
C21 Si4 C22 108.3(3) . . ?
C20 Si4 C15 109.2(3) . . ?
C20 Si4 C22 106.9(3) . . ?
C22 Si4 C15 107.0(3) . . ?
C52 O5 K1 106.3(4) . . ?
C52 O5 C53 112.9(5) . . ?
C53 O5 K1 108.3(4) . . ?
C55 O6 K1 120.5(4) . . ?
C55 O6 C54 112.4(6) . . ?
C54 O6 K1 120.7(4) . . ?
C48 O3 K1 110.7(4) . . ?
C48 O3 C49 111.3(5) . . ?
C49 O3 K1 107.6(4) . . ?
C56 O1 K1 108.8(4) . . ?
C45 O1 K1 108.8(4) . . ?
C45 O1 C56 112.9(6) . . ?
C51 O4 K1 123.1(3) . . ?
C50 O4 K1 119.6(4) . . ?
C50 O4 C51 110.8(5) . . ?
C47 O2 K1 118.1(4) . . ?
C47 O2 C46 111.9(6) . . ?
C46 O2 K1 120.4(4) . . ?
Nd1 C13 H13 113.7 . . ?
C12 C13 Nd1 77.8(3) . . ?
C12 C13 H13 125.3 . . ?
C14 C13 Nd1 75.3(3) . . ?
C14 C13 H13 125.3 . . ?
C14 C13 C12 109.4(5) . . ?
Nd2 C38 H38 116.7 . . ?
C34 C38 Nd2 75.8(3) . . ?
C34 C38 H38 124.7 . . ?
C37 C38 Nd2 74.6(3) . . ?
C37 C38 H38 124.7 . . ?
C37 C38 C34 110.6(5) . . ?
Nd1 C3 H3 117.3 . . ?
C2 C3 Nd1 74.6(3) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.2(5) . . ?
C4 C3 Nd1 74.6(3) . . ?
C4 C3 H3 125.4 . . ?
Nd1 C2 H2 115.4 . . ?
C3 C2 Nd1 76.4(3) . . ?
C3 C2 H2 125.5 . . ?
C3 C2 C1 109.0(5) . . ?
C1 C2 Nd1 74.8(3) . . ?
C1 C2 H2 125.5 . . ?
Si1 C1 Nd1 119.9(2) . . ?
C2 C1 Nd1 75.3(3) . . ?
C2 C1 Si1 126.5(4) . . ?
C5 C1 Nd1 74.5(3) . . ?
C5 C1 Si1 127.5(4) . . ?
C5 C1 C2 105.8(5) . . ?
Si3 C12 Nd1 137.5(3) . . ?
C13 C12 Nd1 72.2(3) . . ?
C13 C12 Si3 124.7(4) . . ?
C16 C12 Nd1 75.8(3) . . ?
C16 C12 Si3 125.0(4) . . ?
C16 C12 C13 104.6(5) . . ?
Si7 C34 Nd2 130.2(3) . . ?
C38 C34 Nd2 74.5(3) . . ?
C38 C34 Si7 126.1(5) . . ?
C35 C34 Nd2 73.3(3) . . ?
C35 C34 Si7 126.9(4) . . ?
C35 C34 C38 104.6(5) . . ?
Nd1 C16 H16 117.3 . . ?
C12 C16 Nd1 75.0(3) . . ?
C12 C16 H16 124.6 . . ?
C15 C16 Nd1 74.9(3) . . ?
C15 C16 C12 110.9(5) . . ?
C15 C16 H16 124.6 . . ?
Nd2 C24 H24 115.9 . . ?
C23 C24 Nd2 74.7(3) . . ?
C23 C24 H24 125.1 . . ?
C25 C24 Nd2 76.2(3) . . ?
C25 C24 H24 125.1 . . ?
C25 C24 C23 109.7(5) . . ?
Nd1 C5 H5 114.9 . . ?
C1 C5 Nd1 75.8(3) . . ?
C1 C5 H5 124.5 . . ?
C1 C5 C4 111.0(5) . . ?
C4 C5 Nd1 76.6(3) . . ?
C4 C5 H5 124.5 . . ?
Si6 C26 Nd2 129.1(3) . . ?
C27 C26 Nd2 74.3(3) . . ?
C27 C26 Si6 127.8(5) . . ?
C27 C26 C25 105.7(5) . . ?
C25 C26 Nd2 75.2(3) . . ?
C25 C26 Si6 124.2(4) . . ?
Si5 C23 Nd2 125.9(3) . . ?
C24 C23 Nd2 75.6(3) . . ?
C24 C23 Si5 125.1(5) . . ?
C24 C23 C27 105.3(5) . . ?
C27 C23 Nd2 75.3(3) . . ?
C27 C23 Si5 127.8(4) . . ?
Si2 C4 Nd1 127.9(3) . . ?
C3 C4 Nd1 75.4(3) . . ?
C3 C4 Si2 124.4(4) . . ?
C5 C4 Nd1 73.8(3) . . ?
C5 C4 Si2 128.6(4) . . ?
C5 C4 C3 105.0(5) . . ?
Nd2 C27 H27 116.1 . . ?
C26 C27 Nd2 76.1(3) . . ?
C26 C27 C23 110.5(5) . . ?
C26 C27 H27 124.7 . . ?
C23 C27 Nd2 74.9(3) . . ?
C23 C27 H27 124.7 . . ?
Si8 C37 Nd2 125.7(3) . . ?
C38 C37 Nd2 76.0(3) . . ?
C38 C37 Si8 127.3(4) . . ?
C38 C37 C36 106.6(5) . . ?
C36 C37 Nd2 74.0(3) . . ?
C36 C37 Si8 124.8(5) . . ?
Nd2 C25 H25 116.6 . . ?
C24 C25 Nd2 74.7(3) . . ?
C24 C25 C26 108.7(5) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 Nd2 75.1(3) . . ?
C26 C25 H25 125.6 . . ?
Nd2 C35 H35 115.3 . . ?
C34 C35 Nd2 76.9(3) . . ?
C34 C35 H35 124.9 . . ?
C36 C35 Nd2 74.7(3) . . ?
C36 C35 C34 110.1(5) . . ?
C36 C35 H35 124.9 . . ?
Si4 C15 Nd1 134.6(3) . . ?
C16 C15 Nd1 76.1(3) . . ?
C16 C15 Si4 126.1(4) . . ?
C16 C15 C14 105.7(5) . . ?
C14 C15 Nd1 72.5(3) . . ?
C14 C15 Si4 124.0(4) . . ?
Nd1 C14 H14 113.6 . . ?
C13 C14 Nd1 75.5(3) . . ?
C13 C14 C15 109.5(5) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 Nd1 77.8(3) . . ?
C15 C14 H14 125.3 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Nd2 C36 H36 114.6 . . ?
C37 C36 Nd2 76.0(3) . . ?
C37 C36 H36 125.9 . . ?
C35 C36 Nd2 75.8(3) . . ?
C35 C36 C37 108.1(5) . . ?
C35 C36 H36 125.9 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si8 C43 H43A 109.5 . . ?
Si8 C43 H43B 109.5 . . ?
Si8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C52 H52A 110.0 . . ?
O5 C52 H52B 110.0 . . ?
O5 C52 C51 108.3(5) . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C51 C52 107.2(5) . . ?
O4 C51 H51A 110.3 . . ?
O4 C51 H51B 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C48 H48A 109.9 . . ?
O3 C48 H48B 109.9 . . ?
O3 C48 C47 108.8(6) . . ?
H48A C48 H48B 108.3 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C55 H55A 110.3 . . ?
O6 C55 H55B 110.3 . . ?
O6 C55 C56 107.1(6) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C54 H54A 110.1 . . ?
O6 C54 H54B 110.1 . . ?
O6 C54 C53 107.9(6) . . ?
H54A C54 H54B 108.4 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C49 H49A 109.8 . . ?
O3 C49 H49B 109.8 . . ?
O3 C49 C50 109.2(6) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
O1 C56 C55 108.7(5) . . ?
O1 C56 H56A 110.0 . . ?
O1 C56 H56B 110.0 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.3 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C45 H45A 110.0 . . ?
O1 C45 H45B 110.0 . . ?
O1 C45 C46 108.6(6) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
O2 C47 C48 108.8(6) . . ?
O2 C47 H47A 109.9 . . ?
O2 C47 H47B 109.9 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C53 C54 108.6(5) . . ?
O5 C53 H53A 110.0 . . ?
O5 C53 H53B 110.0 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C74 C69 H69 120.3 . . ?
C74 C69 C70 119.3(8) . . ?
C70 C69 H69 120.3 . . ?
O4 C50 C49 108.7(5) . . ?
O4 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C46 C45 108.1(6) . . ?
O2 C46 H46A 110.1 . . ?
O2 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
C69 C74 H74 119.9 . . ?
C73 C74 C69 120.2(8) . . ?
C73 C74 H74 119.9 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(8) . . ?
C71 C70 H70 120.0 . . ?
C57 C62 H62 119.8 . . ?
C57 C62 C61 120.4(10) . . ?
C61 C62 H62 119.8 . . ?
C62 C57 H57 119.4 . . ?
C62 C57 C58 121.1(10) . . ?
C58 C57 H57 119.4 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.9(8) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.7(9) . . ?
C73 C72 H72 119.7 . . ?
C77 C76 H76 118.8 . . ?
C77 C76 C75 122.4(10) . . ?
C75 C76 H76 118.8 . . ?
C62 C61 H61 119.6 . . ?
C62 C61 C60 120.7(10) . . ?
C60 C61 H61 119.6 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 119.9(8) . . ?
C72 C73 H73 120.0 . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.5(9) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 C67 121.0(10) . . ?
C63 C68 H68 119.5 . . ?
C58 C59 H59 121.1 . . ?
C58 C59 C60 117.8(9) . . ?
C60 C59 H59 121.1 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C65 120.7(10) . . ?
C65 C66 H66 119.6 . . ?
C76 C77 H77 121.1 . . ?
C76 C77 C78 117.8(10) . . ?
C78 C77 H77 121.1 . . ?
C68 C63 H63 120.1 . . ?
C64 C63 C68 119.8(11) . . ?
C64 C63 H63 120.1 . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C75 119.9(10) . . ?
C76 C75 H75 120.7 . . ?
C80 C75 C76 118.7(11) . . ?
C80 C75 H75 120.7 . . ?
C57 C58 C59 121.2(10) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C80 C79 H79 119.4 . . ?
C80 C79 C78 121.1(9) . . ?
C78 C79 H79 119.4 . . ?
C77 C78 C79 120.1(10) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 121.8(10) . . ?
C65 C64 H64 119.1 . . ?
C66 C65 H65 121.4 . . ?
C64 C65 C66 117.1(10) . . ?
C64 C65 H65 121.4 . . ?
C61 C60 C59 118.5(10) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
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
Nd1 As3 3.0436(6) . ?
Nd1 As2 2.9974(7) . ?
Nd1 C13 2.737(5) . ?
Nd1 C3 2.784(5) . ?
Nd1 C2 2.762(6) . ?
Nd1 C1 2.755(5) . ?
Nd1 C12 2.809(5) . ?
Nd1 C16 2.819(5) . ?
Nd1 C5 2.738(5) . ?
Nd1 C4 2.774(6) . ?
Nd1 C15 2.804(5) . ?
Nd1 C14 2.735(5) . ?
Nd2 As3 3.0390(6) . ?
Nd2 As4 3.0103(7) . ?
Nd2 C38 2.789(5) . ?
Nd2 C34 2.805(6) . ?
Nd2 C24 2.765(5) . ?
Nd2 C26 2.780(6) . ?
Nd2 C23 2.753(5) . ?
Nd2 C27 2.758(6) . ?
Nd2 C37 2.771(6) . ?
Nd2 C25 2.783(5) . ?
Nd2 C35 2.758(5) . ?
Nd2 C36 2.745(6) . ?
As1 As3 2.4574(8) . ?
As1 As2 2.4055(9) . ?
As1 As4 2.4026(8) . ?
As3 As6 2.4056(9) . ?
As2 As5 2.3958(9) . ?
As2 K1 3.7108(15) 2_656 ?
As4 As7 2.3959(9) . ?
As4 K1 3.6551(16) 2_656 ?
As6 As7 2.4516(9) . ?
As6 As5 2.4646(10) . ?
As7 As5 2.4526(8) . ?
K1 O5 2.954(5) . ?
K1 O6 2.823(5) . ?
K1 O3 2.883(4) . ?
K1 O1 2.876(5) . ?
K1 O4 2.794(4) . ?
K1 O2 2.832(5) . ?
Si1 C1 1.859(6) . ?
Si1 C7 1.862(7) . ?
Si1 C6 1.862(7) . ?
Si1 C8 1.846(6) . ?
Si2 C4 1.861(6) . ?
Si2 C10 1.853(7) . ?
Si2 C11 1.854(6) . ?
Si2 C9 1.872(7) . ?
Si6 C26 1.863(6) . ?
Si6 C33 1.865(7) . ?
Si6 C32 1.859(6) . ?
Si6 C31 1.862(7) . ?
Si3 C12 1.870(6) . ?
Si3 C18 1.866(7) . ?
Si3 C19 1.863(7) . ?
Si3 C17 1.866(7) . ?
Si7 C34 1.859(6) . ?
Si7 C41 1.858(6) . ?
Si7 C39 1.864(6) . ?
Si7 C40 1.867(7) . ?
Si8 C37 1.866(6) . ?
Si8 C42 1.863(6) . ?
Si8 C43 1.860(7) . ?
Si8 C44 1.876(7) . ?
Si5 C23 1.846(6) . ?
Si5 C30 1.857(7) . ?
Si5 C29 1.846(8) . ?
Si5 C28 1.854(7) . ?
Si4 C15 1.873(6) . ?
Si4 C21 1.847(7) . ?
Si4 C20 1.871(7) . ?
Si4 C22 1.872(6) . ?
O5 C52 1.415(8) . ?
O5 C53 1.428(7) . ?
O6 C55 1.418(8) . ?
O6 C54 1.424(9) . ?
O3 C48 1.412(8) . ?
O3 C49 1.433(9) . ?
O1 C56 1.431(8) . ?
O1 C45 1.409(10) . ?
O4 C51 1.426(8) . ?
O4 C50 1.422(7) . ?
O2 C47 1.418(9) . ?
O2 C46 1.418(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.436(8) . ?
C13 C14 1.381(9) . ?
C38 H38 0.9500 . ?
C38 C34 1.432(7) . ?
C38 C37 1.410(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(8) . ?
C3 C4 1.436(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.424(7) . ?
C1 C5 1.410(8) . ?
C12 C16 1.422(9) . ?
C34 C35 1.430(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.408(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.417(8) . ?
C24 C25 1.395(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.412(8) . ?
C26 C27 1.414(7) . ?
C26 C25 1.426(8) . ?
C23 C27 1.421(9) . ?
C27 H27 0.9500 . ?
C37 C36 1.428(8) . ?
C25 H25 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.401(8) . ?
C15 C14 1.420(8) . ?
C14 H14 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C36 H36 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.495(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.492(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.489(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.466(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.485(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.497(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C74 1.385(12) . ?
C69 C70 1.401(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C74 H74 0.9500 . ?
C74 C73 1.377(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(12) . ?
C62 H62 0.9500 . ?
C62 C57 1.341(13) . ?
C62 C61 1.357(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.348(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.369(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.369(15) . ?
C76 C75 1.394(15) . ?
C61 H61 0.9500 . ?
C61 C60 1.380(17) . ?
C73 H73 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.369(14) . ?
C67 C66 1.344(14) . ?
C68 H68 0.9500 . ?
C68 C63 1.358(14) . ?
C59 H59 0.9500 . ?
C59 C58 1.378(15) . ?
C59 C60 1.423(17) . ?
C66 H66 0.9500 . ?
C66 C65 1.413(16) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.336(16) . ?
C80 H80 0.9500 . ?
C80 C75 1.378(14) . ?
C80 C79 1.360(13) . ?
C75 H75 0.9500 . ?
C58 H58 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.390(13) . ?
C78 H78 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.378(17) . ?
C65 H65 0.9500 . ?
C60 H60 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 C13 C12 Si3 -136.1(4) . . . . ?
Nd1 C13 C12 C16 69.5(4) . . . . ?
Nd1 C13 C14 C15 -71.2(4) . . . . ?
Nd1 C3 C2 C1 68.4(4) . . . . ?
Nd1 C3 C4 Si2 126.2(4) . . . . ?
Nd1 C3 C4 C5 -68.3(4) . . . . ?
Nd1 C2 C1 Si1 -116.6(4) . . . . ?
Nd1 C2 C1 C5 68.8(4) . . . . ?
Nd1 C1 C5 C4 69.3(4) . . . . ?
Nd1 C12 C16 C15 67.0(4) . . . . ?
Nd1 C16 C15 Si4 -135.6(4) . . . . ?
Nd1 C16 C15 C14 67.0(4) . . . . ?
Nd1 C5 C4 Si2 -125.9(5) . . . . ?
Nd1 C5 C4 C3 69.5(4) . . . . ?
Nd1 C15 C14 C13 69.6(4) . . . . ?
Nd2 C38 C34 Si7 128.9(5) . . . . ?
Nd2 C38 C34 C35 -67.7(4) . . . . ?
Nd2 C38 C37 Si8 -124.5(4) . . . . ?
Nd2 C38 C37 C36 68.3(4) . . . . ?
Nd2 C34 C35 C36 -68.1(4) . . . . ?
Nd2 C24 C23 Si5 -124.0(4) . . . . ?
Nd2 C24 C23 C27 69.9(4) . . . . ?
Nd2 C24 C25 C26 -68.0(4) . . . . ?
Nd2 C26 C27 C23 -67.7(4) . . . . ?
Nd2 C26 C25 C24 67.8(4) . . . . ?
Nd2 C23 C27 C26 68.4(4) . . . . ?
Nd2 C37 C36 C35 69.6(4) . . . . ?
Nd2 C35 C36 C37 -69.8(4) . . . . ?
K1 O5 C52 C51 66.4(6) . . . . ?
K1 O5 C53 C54 -61.9(6) . . . . ?
K1 O6 C55 C56 33.3(7) . . . . ?
K1 O6 C54 C53 -36.9(7) . . . . ?
K1 O3 C48 C47 58.8(6) . . . . ?
K1 O3 C49 C50 -62.4(6) . . . . ?
K1 O1 C56 C55 63.7(6) . . . . ?
K1 O1 C45 C46 -65.1(7) . . . . ?
K1 O4 C51 C52 27.0(7) . . . . ?
K1 O4 C50 C49 -32.4(8) . . . . ?
K1 O2 C47 C48 38.9(8) . . . . ?
K1 O2 C46 C45 -28.5(8) . . . . ?
Si1 C1 C5 Nd1 116.0(4) . . . . ?
Si1 C1 C5 C4 -174.7(4) . . . . ?
Si6 C26 C27 Nd2 -127.7(5) . . . . ?
Si6 C26 C27 C23 164.6(4) . . . . ?
Si6 C26 C25 Nd2 127.6(4) . . . . ?
Si6 C26 C25 C24 -164.7(4) . . . . ?
Si3 C12 C16 Nd1 138.7(4) . . . . ?
Si3 C12 C16 C15 -154.3(4) . . . . ?
Si7 C34 C35 Nd2 -128.2(4) . . . . ?
Si7 C34 C35 C36 163.7(4) . . . . ?
Si8 C37 C36 Nd2 122.7(4) . . . . ?
Si8 C37 C36 C35 -167.7(4) . . . . ?
Si5 C23 C27 Nd2 124.3(5) . . . . ?
Si5 C23 C27 C26 -167.2(4) . . . . ?
Si4 C15 C14 Nd1 132.4(4) . . . . ?
Si4 C15 C14 C13 -158.0(4) . . . . ?
O5 C52 C51 O4 -63.5(7) . . . . ?
O6 C55 C56 O1 -64.8(7) . . . . ?
O6 C54 C53 O5 66.7(7) . . . . ?
O3 C48 C47 O2 -65.8(8) . . . . ?
O3 C49 C50 O4 64.7(8) . . . . ?
O1 C45 C46 O2 62.8(8) . . . . ?
C13 C12 C16 Nd1 -67.0(4) . . . . ?
C13 C12 C16 C15 0.0(6) . . . . ?
C38 C34 C35 Nd2 68.5(4) . . . . ?
C38 C34 C35 C36 0.4(6) . . . . ?
C38 C37 C36 Nd2 -69.7(4) . . . . ?
C38 C37 C36 C35 -0.1(6) . . . . ?
C3 C2 C1 Nd1 -69.4(4) . . . . ?
C3 C2 C1 Si1 174.0(4) . . . . ?
C3 C2 C1 C5 -0.7(6) . . . . ?
C2 C3 C4 Nd1 67.2(4) . . . . ?
C2 C3 C4 Si2 -166.6(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C2 C1 C5 Nd1 -69.4(4) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C1 C5 C4 Nd1 -68.8(4) . . . . ?
C1 C5 C4 Si2 165.3(4) . . . . ?
C1 C5 C4 C3 0.8(6) . . . . ?
C12 C13 C14 Nd1 71.1(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C12 C16 C15 Nd1 -67.0(4) . . . . ?
C12 C16 C15 Si4 157.4(4) . . . . ?
C12 C16 C15 C14 -0.1(6) . . . . ?
C34 C38 C37 Nd2 -67.9(4) . . . . ?
C34 C38 C37 Si8 167.5(4) . . . . ?
C34 C38 C37 C36 0.3(6) . . . . ?
C34 C35 C36 Nd2 69.5(4) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C16 C15 C14 Nd1 -69.5(4) . . . . ?
C16 C15 C14 C13 0.1(6) . . . . ?
C24 C23 C27 Nd2 -70.1(4) . . . . ?
C24 C23 C27 C26 -1.7(7) . . . . ?
C23 C24 C25 Nd2 67.8(4) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C4 C3 C2 Nd1 -67.2(4) . . . . ?
C4 C3 C2 C1 1.1(7) . . . . ?
C27 C26 C25 Nd2 -68.6(4) . . . . ?
C27 C26 C25 C24 -0.9(6) . . . . ?
C37 C38 C34 Nd2 67.2(4) . . . . ?
C37 C38 C34 Si7 -163.9(4) . . . . ?
C37 C38 C34 C35 -0.5(6) . . . . ?
C25 C24 C23 Nd2 -68.8(4) . . . . ?
C25 C24 C23 Si5 167.2(4) . . . . ?
C25 C24 C23 C27 1.1(6) . . . . ?
C25 C26 C27 Nd2 69.3(4) . . . . ?
C25 C26 C27 C23 1.6(7) . . . . ?
C14 C13 C12 Nd1 -69.4(4) . . . . ?
C14 C13 C12 Si3 154.5(4) . . . . ?
C14 C13 C12 C16 0.1(6) . . . . ?
C42 Si8 C37 Nd2 8.9(4) . . . . ?
C42 Si8 C37 C38 108.9(5) . . . . ?
C42 Si8 C37 C36 -86.1(5) . . . . ?
C33 Si6 C26 Nd2 -52.8(4) . . . . ?
C33 Si6 C26 C27 48.1(6) . . . . ?
C33 Si6 C26 C25 -151.7(5) . . . . ?
C7 Si1 C1 Nd1 -24.4(4) . . . . ?
C7 Si1 C1 C2 69.1(6) . . . . ?
C7 Si1 C1 C5 -117.4(5) . . . . ?
C6 Si1 C1 Nd1 -145.5(3) . . . . ?
C6 Si1 C1 C2 -52.0(6) . . . . ?
C6 Si1 C1 C5 121.5(5) . . . . ?
C10 Si2 C4 Nd1 32.7(4) . . . . ?
C10 Si2 C4 C3 -65.7(6) . . . . ?
C10 Si2 C4 C5 132.4(6) . . . . ?
C43 Si8 C37 Nd2 -112.4(4) . . . . ?
C43 Si8 C37 C38 -12.4(6) . . . . ?
C43 Si8 C37 C36 152.6(5) . . . . ?
C52 O5 C53 C54 -179.4(6) . . . . ?
C30 Si5 C23 Nd2 47.3(5) . . . . ?
C30 Si5 C23 C24 144.9(5) . . . . ?
C30 Si5 C23 C27 -52.2(6) . . . . ?
C51 O4 C50 C49 175.0(6) . . . . ?
C44 Si8 C37 Nd2 128.1(4) . . . . ?
C44 Si8 C37 C38 -131.9(5) . . . . ?
C44 Si8 C37 C36 33.1(6) . . . . ?
C41 Si7 C34 Nd2 113.5(4) . . . . ?
C41 Si7 C34 C38 12.8(6) . . . . ?
C41 Si7 C34 C35 -147.0(5) . . . . ?
C39 Si7 C34 Nd2 -127.4(4) . . . . ?
C39 Si7 C34 C38 132.0(5) . . . . ?
C39 Si7 C34 C35 -27.9(6) . . . . ?
C32 Si6 C26 Nd2 69.5(4) . . . . ?
C32 Si6 C26 C27 170.4(5) . . . . ?
C32 Si6 C26 C25 -29.4(6) . . . . ?
C11 Si2 C4 Nd1 -91.1(4) . . . . ?
C11 Si2 C4 C3 170.5(5) . . . . ?
C11 Si2 C4 C5 8.6(6) . . . . ?
C40 Si7 C34 Nd2 -7.8(5) . . . . ?
C40 Si7 C34 C38 -108.5(5) . . . . ?
C40 Si7 C34 C35 91.7(6) . . . . ?
C48 O3 C49 C50 176.1(6) . . . . ?
C8 Si1 C1 Nd1 95.7(3) . . . . ?
C8 Si1 C1 C2 -170.8(5) . . . . ?
C8 Si1 C1 C5 2.8(6) . . . . ?
C21 Si4 C15 Nd1 -34.2(5) . . . . ?
C21 Si4 C15 C16 73.3(5) . . . . ?
C21 Si4 C15 C14 -133.1(5) . . . . ?
C55 O6 C54 C53 171.0(5) . . . . ?
C9 Si2 C4 Nd1 150.0(4) . . . . ?
C9 Si2 C4 C3 51.6(6) . . . . ?
C9 Si2 C4 C5 -110.3(6) . . . . ?
C54 O6 C55 C56 -174.6(5) . . . . ?
C20 Si4 C15 Nd1 90.1(4) . . . . ?
C20 Si4 C15 C16 -162.3(5) . . . . ?
C20 Si4 C15 C14 -8.8(6) . . . . ?
C49 O3 C48 C47 178.4(6) . . . . ?
C56 O1 C45 C46 173.9(6) . . . . ?
C18 Si3 C12 Nd1 26.5(6) . . . . ?
C18 Si3 C12 C13 128.4(6) . . . . ?
C18 Si3 C12 C16 -82.2(6) . . . . ?
C19 Si3 C12 Nd1 -96.3(4) . . . . ?
C19 Si3 C12 C13 5.6(6) . . . . ?
C19 Si3 C12 C16 155.0(5) . . . . ?
C17 Si3 C12 Nd1 146.4(4) . . . . ?
C17 Si3 C12 C13 -111.7(5) . . . . ?
C17 Si3 C12 C16 37.7(5) . . . . ?
C45 O1 C56 C55 -175.3(6) . . . . ?
C47 O2 C46 C45 -174.0(7) . . . . ?
C29 Si5 C23 Nd2 -75.8(4) . . . . ?
C29 Si5 C23 C24 21.8(6) . . . . ?
C29 Si5 C23 C27 -175.3(5) . . . . ?
C53 O5 C52 C51 -174.9(6) . . . . ?
C31 Si6 C26 Nd2 -172.2(3) . . . . ?
C31 Si6 C26 C27 -71.3(6) . . . . ?
C31 Si6 C26 C25 88.9(5) . . . . ?
C28 Si5 C23 Nd2 165.2(4) . . . . ?
C28 Si5 C23 C24 -97.1(6) . . . . ?
C28 Si5 C23 C27 65.7(6) . . . . ?
C69 C74 C73 C72 -0.6(14) . . . . ?
C69 C70 C71 C72 1.2(14) . . . . ?
C50 O4 C51 C52 178.5(6) . . . . ?
C22 Si4 C15 Nd1 -154.6(4) . . . . ?
C22 Si4 C15 C16 -47.0(5) . . . . ?
C22 Si4 C15 C14 106.6(5) . . . . ?
C46 O2 C47 C48 -174.7(6) . . . . ?
C74 C69 C70 C71 -2.0(14) . . . . ?
C70 C69 C74 C73 1.7(13) . . . . ?
C70 C71 C72 C73 -0.1(14) . . . . ?
C62 C57 C58 C59 -2.5(14) . . . . ?
C62 C61 C60 C59 2.2(16) . . . . ?
C57 C62 C61 C60 -3.9(16) . . . . ?
C71 C72 C73 C74 -0.3(14) . . . . ?
C76 C77 C78 C79 0.8(15) . . . . ?
C61 C62 C57 C58 4.1(14) . . . . ?
C67 C68 C63 C64 3.8(16) . . . . ?
C67 C66 C65 C64 -0.1(14) . . . . ?
C68 C67 C66 C65 -0.5(14) . . . . ?
C68 C63 C64 C65 -4.4(16) . . . . ?
C66 C67 C68 C63 -1.3(15) . . . . ?
C77 C76 C75 C80 -0.7(16) . . . . ?
C63 C64 C65 C66 2.6(15) . . . . ?
C80 C79 C78 C77 -0.5(15) . . . . ?
C75 C76 C77 C78 -0.2(16) . . . . ?
C75 C80 C79 C78 -0.4(15) . . . . ?
C58 C59 C60 C61 -0.6(15) . . . . ?
C79 C80 C75 C76 1.0(15) . . . . ?
C60 C59 C58 C57 0.8(14) . . . . ?
