#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:43:13 +0300 (Sun, 05 May 2024) $
#$Revision: 291616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715737.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_7715737
loop_
_publ_author_name
'Dombrowski, James P.'
'Kalendra, Vidmantas'
'Ziegler, Micah S.'
'Lakshmi, K. V.'
'Bell, Alexis T.'
'Tilley, T. Don'
_publ_section_title
;
 M-Ge-Si thermolytic molecular precursors and models for germanium-doped
 transition metal sites on silica.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7340
_journal_page_last               7349
_journal_paper_doi               10.1039/d4dt00644e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C72 H162 Fe Ge2 O26 Si6'
_chemical_formula_weight         1813.58
_chemical_name_common            jpd4064
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-02-12 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.082(3)
_cell_angle_beta                 110.355(3)
_cell_angle_gamma                114.958(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0028(8)
_cell_length_b                   13.4308(8)
_cell_length_c                   17.3272(10)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_cell_volume                     2511.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            135720
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         1.284
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.483(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         17628
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0269
_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)+(0.0247P)²+1.3329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                16748
_reflns_number_total             17628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00644e2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7715734--7715737.cif.'
_cod_database_code               7715737
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3633(4) 0.9028(3) 0.0980(2) 0.0207(8) Uani 1 1 d . . . . .
H1A H 0.3635 0.9614 0.1335 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4240 0.8797 0.1320 0.031 Uiso 1 1 calc R U . . .
H1C H 0.2807 0.8378 0.0747 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5289(4) 1.0421(3) 0.0587(2) 0.0227(9) Uani 1 1 d . . . . .
H2A H 0.5487 1.0662 0.0107 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5859 1.0148 0.0917 0.034 Uiso 1 1 calc R U . . .
H2C H 0.5373 1.1058 0.0943 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3075(4) 0.9880(4) -0.0246(2) 0.0287(10) Uani 1 1 d . . . . .
H3A H 0.3272 1.0128 -0.0724 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3141 1.0509 0.0108 0.043 Uiso 1 1 calc R U . . .
H3C H 0.2229 0.9262 -0.0455 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3968(3) 0.9482(3) 0.0266(2) 0.0178(8) Uani 1 1 d . . . . .
C5 C 0.6507(3) 0.9467(3) -0.0832(2) 0.0219(9) Uani 1 1 d . . . . .
H5A H 0.6562 0.9765 -0.0287 0.033 Uiso 1 1 calc R U . . .
H5B H 0.7339 0.9774 -0.0830 0.033 Uiso 1 1 calc R U . . .
H5C H 0.6139 0.8645 -0.0929 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6261(4) 1.1081(3) -0.1411(3) 0.0254(9) Uani 1 1 d . . . . .
H6A H 0.5693 1.1272 -0.1843 0.038 Uiso 1 1 calc R U . . .
H6B H 0.7057 1.1381 -0.1464 0.038 Uiso 1 1 calc R U . . .
H6C H 0.6387 1.1409 -0.0851 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5496(4) 0.9265(4) -0.2382(2) 0.0273(10) Uani 1 1 d . . . . .
H7A H 0.5123 0.8446 -0.2446 0.041 Uiso 1 1 calc R U . . .
H7B H 0.6289 0.9540 -0.2438 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4939 0.9460 -0.2820 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5707(3) 0.9801(3) -0.1527(2) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.1773(4) 0.7624(4) -0.3205(2) 0.0274(10) Uani 1 1 d . . . . .
H9A H 0.2651 0.8046 -0.3101 0.041 Uiso 1 1 calc R U . . .
H9B H 0.1264 0.7607 -0.3780 0.041 Uiso 1 1 calc R U . . .
H9C H 0.1581 0.6853 -0.3134 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0153(3) 0.7570(4) -0.2713(2) 0.0235(9) Uani 1 1 d . . . . .
H10A H -0.0057 0.6793 -0.2652 0.035 Uiso 1 1 calc R U . . .
H10B H -0.0370 0.7567 -0.3280 0.035 Uiso 1 1 calc R U . . .
H10C H 0.0012 0.7945 -0.2293 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1869(4) 0.9422(4) -0.2627(3) 0.0283(10) Uani 1 1 d . . . . .
H11A H 0.1708 0.9772 -0.2207 0.042 Uiso 1 1 calc R U . . .
H11B H 0.1385 0.9463 -0.3191 0.042 Uiso 1 1 calc R U . . .
H11C H 0.2753 0.9819 -0.2512 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1498(3) 0.8191(3) -0.2581(2) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.7025(4) 0.6181(4) -0.1292(3) 0.0316(10) Uani 1 1 d . . . . .
H13A H 0.6780 0.6565 -0.0953 0.047 Uiso 1 1 calc R U . . .
H13B H 0.7918 0.6435 -0.1015 0.047 Uiso 1 1 calc R U . . .
H13C H 0.6577 0.5367 -0.1346 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7444(4) 0.7701(4) -0.2101(3) 0.0288(10) Uani 1 1 d . . . . .
H14A H 0.7170 0.7873 -0.2658 0.043 Uiso 1 1 calc R U . . .
H14B H 0.8328 0.7914 -0.1895 0.043 Uiso 1 1 calc R U . . .
H14C H 0.7304 0.8123 -0.1709 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6957(4) 0.5775(4) -0.2739(3) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.6441 0.4970 -0.2798 0.056 Uiso 1 1 calc R U . . .
H15B H 0.7832 0.5950 -0.2496 0.056 Uiso 1 1 calc R U . . .
H15C H 0.6753 0.5966 -0.3295 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6717(4) 0.6454(3) -0.2164(3) 0.0210(9) Uani 1 1 d . . . . .
C17 C 0.4058(4) 0.2227(4) -0.3106(3) 0.0278(10) Uani 1 1 d . . . . .
H17A H 0.3685 0.2275 -0.3692 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3696 0.1440 -0.3057 0.042 Uiso 1 1 calc R U . . .
H17C H 0.4954 0.2524 -0.2931 0.042 Uiso 1 1 calc R U . . .
C18 C 0.2426(4) 0.2522(4) -0.2839(3) 0.0244(9) Uani 1 1 d . . . . .
H18A H 0.2278 0.2938 -0.2449 0.037 Uiso 1 1 calc R U . . .
H18B H 0.2002 0.1716 -0.2854 0.037 Uiso 1 1 calc R U . . .
H18C H 0.2108 0.2657 -0.3405 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4374(4) 0.2870(4) -0.1620(2) 0.0256(9) Uani 1 1 d . . . . .
H19A H 0.5265 0.3130 -0.1442 0.038 Uiso 1 1 calc R U . . .
H19B H 0.3980 0.2094 -0.1553 0.038 Uiso 1 1 calc R U . . .
H19C H 0.4241 0.3355 -0.1271 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3811(4) 0.2915(3) -0.2542(2) 0.0177(8) Uani 1 1 d . . . . .
C21 C 0.3344(4) 0.4549(4) -0.4502(2) 0.0280(10) Uani 1 1 d . . . . .
H21A H 0.4246 0.4951 -0.4195 0.042 Uiso 1 1 calc R U . . .
H21B H 0.3129 0.4555 -0.5102 0.042 Uiso 1 1 calc R U . . .
H21C H 0.3035 0.3770 -0.4430 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3273(4) 0.6340(4) -0.4214(3) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.2893 0.6698 -0.3983 0.043 Uiso 1 1 calc R U . . .
H22B H 0.3088 0.6392 -0.4805 0.043 Uiso 1 1 calc R U . . .
H22C H 0.4172 0.6722 -0.3891 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1360(4) 0.4510(4) -0.4613(2) 0.0282(10) Uani 1 1 d . . . . .
H23A H 0.1053 0.3718 -0.4576 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1124 0.4562 -0.5207 0.042 Uiso 1 1 calc R U . . .
H23C H 0.0999 0.4856 -0.4351 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2760(4) 0.5121(3) -0.4158(2) 0.0198(9) Uani 1 1 d . . . . .
C25 C -0.0470(4) 0.2793(4) -0.3293(3) 0.0254(10) Uani 1 1 d . . . . .
H25A H 0.0374 0.3370 -0.3174 0.038 Uiso 1 1 calc R U . . .
H25B H -0.0911 0.2467 -0.3900 0.038 Uiso 1 1 calc R U . . .
H25C H -0.0437 0.2201 -0.2986 0.038 Uiso 1 1 calc R U . . .
C26 C -0.1102(4) 0.4317(4) -0.3420(3) 0.0331(11) Uani 1 1 d . . . . .
H26A H -0.1538 0.4649 -0.3231 0.050 Uiso 1 1 calc R U . . .
H26B H -0.1503 0.4061 -0.4035 0.050 Uiso 1 1 calc R U . . .
H26C H -0.0238 0.4881 -0.3255 0.050 Uiso 1 1 calc R U . . .
C27 C -0.2474(4) 0.2465(4) -0.3209(3) 0.0325(11) Uani 1 1 d . . . . .
H27A H -0.2480 0.1865 -0.2903 0.049 Uiso 1 1 calc R U . . .
H27B H -0.2913 0.2143 -0.3816 0.049 Uiso 1 1 calc R U . . .
H27C H -0.2887 0.2838 -0.3034 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1144(4) 0.3319(3) -0.3015(2) 0.0208(9) Uani 1 1 d . . . . .
C29 C -0.0256(4) 0.1872(4) -0.0847(4) 0.0405(12) Uani 1 1 d . . . . .
H29A H -0.0401 0.2475 -0.0651 0.061 Uiso 1 1 calc R U . . .
H29B H -0.0380 0.1316 -0.0494 0.061 Uiso 1 1 calc R U . . .
H29C H -0.0838 0.1509 -0.1434 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1248(4) 0.1464(4) -0.1184(3) 0.0352(11) Uani 1 1 d . . . . .
H30A H 0.0681 0.1187 -0.1781 0.053 Uiso 1 1 calc R U . . .
H30B H 0.1081 0.0841 -0.0891 0.053 Uiso 1 1 calc R U . . .
H30C H 0.2104 0.1782 -0.1136 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2017(5) 0.2905(5) 0.0108(3) 0.0455(13) Uani 1 1 d . . . . .
H31A H 0.2850 0.3234 0.0111 0.068 Uiso 1 1 calc R U . . .
H31B H 0.1930 0.2334 0.0451 0.068 Uiso 1 1 calc R U . . .
H31C H 0.1888 0.3496 0.0343 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1060(4) 0.2363(4) -0.0791(3) 0.0249(9) Uani 1 1 d . . . . .
C33 C -0.1088(4) 0.4502(4) -0.0539(3) 0.0256(9) Uani 1 1 d . . . . .
H33A H -0.1509 0.4254 -0.1154 0.038 Uiso 1 1 calc R U . . .
H33B H -0.1439 0.4921 -0.0337 0.038 Uiso 1 1 calc R U . . .
H33C H -0.1202 0.3844 -0.0284 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0974(4) 0.5665(4) 0.0659(2) 0.0294(10) Uani 1 1 d . . . . .
H34A H 0.0844 0.5017 0.0927 0.044 Uiso 1 1 calc R U . . .
H34B H 0.0662 0.6122 0.0863 0.044 Uiso 1 1 calc R U . . .
H34C H 0.1861 0.6120 0.0801 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0497(4) 0.6232(3) -0.0729(3) 0.0270(9) Uani 1 1 d . . . . .
H35A H 0.1385 0.6676 -0.0587 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0191 0.6707 -0.0541 0.040 Uiso 1 1 calc R U . . .
H35C H 0.0054 0.5948 -0.1340 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0284(4) 0.5255(3) -0.0293(2) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.8238(4) 0.5263(4) 0.1563(3) 0.0331(10) Uani 1 1 d . . . . .
H37A H 0.8634 0.6062 0.1827 0.050 Uiso 1 1 calc R U . . .
H37B H 0.8453 0.5180 0.1084 0.050 Uiso 1 1 calc R U . . .
H37C H 0.8527 0.4859 0.1975 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6330(4) 0.5323(4) 0.0588(2) 0.0337(10) Uani 1 1 d . . . . .
H38A H 0.5434 0.5009 0.0424 0.051 Uiso 1 1 calc R U . . .
H38B H 0.6494 0.5181 0.0095 0.051 Uiso 1 1 calc R U . . .
H38C H 0.6727 0.6135 0.0809 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6221(5) 0.3514(3) 0.0944(3) 0.0357(11) Uani 1 1 d . . . . .
H39A H 0.6538 0.3175 0.1401 0.054 Uiso 1 1 calc R U . . .
H39B H 0.6402 0.3341 0.0467 0.054 Uiso 1 1 calc R U . . .
H39C H 0.5324 0.3207 0.0765 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6840(4) 0.4779(3) 0.1255(2) 0.0215(9) Uani 1 1 d . . . . .
C41 C 0.4064(4) 0.5268(4) 0.2115(3) 0.0288(10) Uani 1 1 d . . . . .
H41A H 0.4291 0.6054 0.2312 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3165 0.4810 0.1913 0.043 Uiso 1 1 calc R U . . .
H41C H 0.4322 0.5211 0.1654 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4407(4) 0.3635(4) 0.2569(3) 0.0319(11) Uani 1 1 d . . . . .
H42A H 0.4624 0.3564 0.2089 0.048 Uiso 1 1 calc R U . . .
H42B H 0.3519 0.3148 0.2403 0.048 Uiso 1 1 calc R U . . .
H42C H 0.4881 0.3408 0.3038 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4383(4) 0.4973(4) 0.3578(3) 0.0301(10) Uani 1 1 d . . . . .
H43A H 0.4843 0.4736 0.4048 0.045 Uiso 1 1 calc R U . . .
H43B H 0.3492 0.4504 0.3413 0.045 Uiso 1 1 calc R U . . .
H43C H 0.4601 0.5762 0.3754 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4710(3) 0.4842(3) 0.2841(2) 0.0203(9) Uani 1 1 d . . . . .
C45 C 0.8309(4) 0.4802(3) 0.3854(2) 0.0249(10) Uani 1 1 d . . . . .
H45A H 0.7423 0.4475 0.3730 0.037 Uiso 1 1 calc R U . . .
H45B H 0.8713 0.4542 0.4333 0.037 Uiso 1 1 calc R U . . .
H45C H 0.8421 0.4568 0.3359 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8676(4) 0.6440(4) 0.4821(2) 0.0280(9) Uani 1 1 d . . . . .
H46A H 0.9063 0.7263 0.4966 0.042 Uiso 1 1 calc R U . . .
H46B H 0.9047 0.6165 0.5303 0.042 Uiso 1 1 calc R U . . .
H46C H 0.7786 0.6129 0.4677 0.042 Uiso 1 1 calc R U . . .
C47 C 1.0252(4) 0.6594(4) 0.4255(3) 0.0305(10) Uani 1 1 d . . . . .
H47A H 1.0363 0.6362 0.3760 0.046 Uiso 1 1 calc R U . . .
H47B H 1.0667 0.6342 0.4735 0.046 Uiso 1 1 calc R U . . .
H47C H 1.0611 0.7416 0.4391 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8881(3) 0.6073(3) 0.4069(2) 0.0186(8) Uani 1 1 d . . . . .
C49 C 0.2624(4) 0.6583(4) 0.3254(3) 0.0327(11) Uani 1 1 d . . . . .
H49A H 0.2530 0.6196 0.2725 0.049 Uiso 1 1 calc R U . . .
H49B H 0.1812 0.6473 0.3217 0.049 Uiso 1 1 calc R U . . .
H49C H 0.2976 0.6274 0.3720 0.049 Uiso 1 1 calc R U . . .
C50 C 0.3798(4) 0.8434(4) 0.4290(3) 0.0263(9) Uani 1 1 d . . . . .
H50A H 0.4258 0.8148 0.4716 0.039 Uiso 1 1 calc R U . . .
H50B H 0.3032 0.8297 0.4353 0.039 Uiso 1 1 calc R U . . .
H50C H 0.4305 0.9244 0.4363 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2892(4) 0.8349(4) 0.2740(3) 0.0351(11) Uani 1 1 d . . . . .
H51A H 0.3478 0.9140 0.2822 0.053 Uiso 1 1 calc R U . . .
H51B H 0.2141 0.8297 0.2784 0.053 Uiso 1 1 calc R U . . .
H51C H 0.2677 0.7942 0.2181 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3482(4) 0.7832(4) 0.3411(2) 0.0215(9) Uani 1 1 d . . . . .
C53 C 0.6716(4) 0.7695(3) 0.5133(2) 0.0256(9) Uani 1 1 d . . . . .
H53A H 0.5860 0.7431 0.5076 0.038 Uiso 1 1 calc R U . . .
H53B H 0.7150 0.7440 0.5602 0.038 Uiso 1 1 calc R U . . .
H53C H 0.6715 0.7391 0.4610 0.038 Uiso 1 1 calc R U . . .
C54 C 0.7400(5) 0.9465(4) 0.6117(2) 0.0345(11) Uani 1 1 d . . . . .
H54A H 0.7787 1.0286 0.6198 0.052 Uiso 1 1 calc R U . . .
H54B H 0.7882 0.9253 0.6592 0.052 Uiso 1 1 calc R U . . .
H54C H 0.6555 0.9182 0.6086 0.052 Uiso 1 1 calc R U . . .
C55 C 0.8665(4) 0.9411(4) 0.5330(3) 0.0338(10) Uani 1 1 d . . . . .
H55A H 0.8623 0.9110 0.4790 0.051 Uiso 1 1 calc R U . . .
H55B H 0.9157 0.9179 0.5784 0.051 Uiso 1 1 calc R U . . .
H55C H 0.9054 1.0233 0.5432 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7362(4) 0.8958(3) 0.5304(2) 0.0213(9) Uani 1 1 d . . . . .
C57 C 0.7917(4) 1.1549(4) 0.3914(3) 0.0272(10) Uani 1 1 d . . . . .
H57A H 0.8142 1.1225 0.4405 0.041 Uiso 1 1 calc R U . . .
H57B H 0.8395 1.2371 0.4080 0.041 Uiso 1 1 calc R U . . .
H57C H 0.8101 1.1271 0.3474 0.041 Uiso 1 1 calc R U . . .
C58 C 0.6207(4) 1.1584(4) 0.4258(3) 0.0323(10) Uani 1 1 d . . . . .
H58A H 0.5314 1.1337 0.4031 0.048 Uiso 1 1 calc R U . . .
H58B H 0.6658 1.2405 0.4437 0.048 Uiso 1 1 calc R U . . .
H58C H 0.6435 1.1249 0.4742 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6169(4) 1.1691(4) 0.2811(3) 0.0311(11) Uani 1 1 d . . . . .
H59A H 0.6371 1.1425 0.2376 0.047 Uiso 1 1 calc R U . . .
H59B H 0.6620 1.2514 0.2969 0.047 Uiso 1 1 calc R U . . .
H59C H 0.5277 1.1444 0.2590 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6541(4) 1.1209(3) 0.3579(2) 0.0215(9) Uani 1 1 d . . . . .
C61 C 1.1211(4) 0.9679(4) 0.4165(3) 0.0368(11) Uani 1 1 d . . . . .
H61A H 1.0317 0.9180 0.3943 0.055 Uiso 1 1 calc R U . . .
H61B H 1.1569 0.9770 0.4778 0.055 Uiso 1 1 calc R U . . .
H61C H 1.1596 0.9353 0.3911 0.055 Uiso 1 1 calc R U . . .
C62 C 1.0903(4) 1.1368(4) 0.4360(3) 0.0318(11) Uani 1 1 d . . . . .
H62A H 1.1058 1.2099 0.4210 0.048 Uiso 1 1 calc R U . . .
H62B H 1.1294 1.1476 0.4974 0.048 Uiso 1 1 calc R U . . .
H62C H 1.0009 1.0885 0.4164 0.048 Uiso 1 1 calc R U . . .
C63 C 1.2822(4) 1.1576(4) 0.4203(3) 0.0402(12) Uani 1 1 d . . . . .
H63A H 1.3143 1.1213 0.3913 0.060 Uiso 1 1 calc R U . . .
H63B H 1.3261 1.1702 0.4814 0.060 Uiso 1 1 calc R U . . .
H63C H 1.2949 1.2298 0.4043 0.060 Uiso 1 1 calc R U . . .
C64 C 1.1442(4) 1.0818(4) 0.3949(2) 0.0226(9) Uani 1 1 d . . . . .
C65 C 1.0885(4) 1.2710(4) 0.2099(4) 0.0408(12) Uani 1 1 d . . . . .
H65A H 1.1435 1.2745 0.2667 0.061 Uiso 1 1 calc R U . . .
H65B H 1.1203 1.3452 0.1961 0.061 Uiso 1 1 calc R U . . .
H65C H 1.0850 1.2160 0.1691 0.061 Uiso 1 1 calc R U . . .
C66 C 0.9633(5) 1.3241(4) 0.2661(3) 0.0422(13) Uani 1 1 d . . . . .
H66A H 0.8799 1.3005 0.2640 0.063 Uiso 1 1 calc R U . . .
H66B H 0.9921 1.3962 0.2489 0.063 Uiso 1 1 calc R U . . .
H66C H 1.0197 1.3324 0.3237 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8720(4) 1.2183(4) 0.1181(3) 0.0448(13) Uani 1 1 d . . . . .
H67A H 0.8690 1.1586 0.0818 0.067 Uiso 1 1 calc R U . . .
H67B H 0.9001 1.2881 0.0978 0.067 Uiso 1 1 calc R U . . .
H67C H 0.7892 1.1964 0.1167 0.067 Uiso 1 1 calc R U . . .
C68 C 0.9604(4) 1.2362(3) 0.2068(2) 0.0197(9) Uani 1 1 d . . . . .
C69 C 1.1324(4) 1.0036(4) 0.1441(3) 0.0329(11) Uani 1 1 d . . . . .
H69A H 1.1452 1.0697 0.1189 0.049 Uiso 1 1 calc R U . . .
H69B H 1.1667 0.9609 0.1240 0.049 Uiso 1 1 calc R U . . .
H69C H 1.1741 1.0279 0.2056 0.049 Uiso 1 1 calc R U . . .
C70 C 0.9284(5) 0.8956(4) 0.0239(3) 0.0416(13) Uani 1 1 d . . . . .
H70A H 0.8399 0.8467 0.0083 0.062 Uiso 1 1 calc R U . . .
H70B H 0.9629 0.8552 0.0014 0.062 Uiso 1 1 calc R U . . .
H70C H 0.9393 0.9629 0.0004 0.062 Uiso 1 1 calc R U . . .
C71 C 0.9713(4) 0.8281(4) 0.1580(3) 0.0311(10) Uani 1 1 d . . . . .
H71A H 1.0133 0.8525 0.2195 0.047 Uiso 1 1 calc R U . . .
H71B H 1.0032 0.7829 0.1379 0.047 Uiso 1 1 calc R U . . .
H71C H 0.8821 0.7829 0.1419 0.047 Uiso 1 1 calc R U . . .
C72 C 0.9948(4) 0.9299(3) 0.1190(2) 0.0227(9) Uani 1 1 d . . . . .
O1 O 0.3966(2) 0.6178(2) -0.01660(14) 0.0174(5) Uani 1 1 d . . . . .
O2 O 0.6024(2) 0.8501(2) 0.14974(15) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.3734(2) 0.7250(2) -0.15275(14) 0.0142(5) Uani 1 1 d . . . . .
O4 O 0.4025(2) 0.5293(2) -0.16652(14) 0.0150(5) Uani 1 1 d . . . . .
O5 O 0.1759(2) 0.5145(2) -0.17043(15) 0.0173(6) Uani 1 1 d . . . . .
O6 O 0.2191(2) 0.8154(2) -0.17290(14) 0.0139(5) Uani 1 1 d . . . . .
O7 O 0.4496(2) 0.94355(19) -0.14926(14) 0.0142(5) Uani 1 1 d . . . . .
O8 O 0.3913(2) 0.85179(19) -0.02486(14) 0.0141(5) Uani 1 1 d . . . . .
O9 O 0.5430(2) 0.6206(2) -0.25372(15) 0.0176(6) Uani 1 1 d . . . . .
O10 O 0.3009(2) 0.5073(2) -0.32770(14) 0.0174(5) Uani 1 1 d . . . . .
O11 O 0.4435(2) 0.4055(2) -0.26230(15) 0.0178(6) Uani 1 1 d . . . . .
O12 O -0.0579(2) 0.3730(2) -0.21080(16) 0.0195(6) Uani 1 1 d . . . . .
O13 O 0.1274(2) 0.3220(2) -0.12817(16) 0.0211(6) Uani 1 1 d . . . . .
O14 O 0.0812(2) 0.4595(2) -0.05238(15) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.6899(2) 0.7022(2) 0.22198(15) 0.0189(6) Uani 1 1 d . . . . .
O16 O 0.6727(2) 0.8537(2) 0.32763(14) 0.0183(6) Uani 1 1 d . . . . .
O17 O 0.8539(2) 0.9324(2) 0.26561(16) 0.0189(6) Uani 1 1 d . . . . .
O18 O 0.6543(2) 0.4937(2) 0.19646(15) 0.0193(6) Uani 1 1 d . . . . .
O19 O 0.6040(2) 0.5559(2) 0.31582(15) 0.0188(6) Uani 1 1 d . . . . .
O20 O 0.8355(2) 0.6509(2) 0.33752(15) 0.0188(6) Uani 1 1 d . . . . .
O21 O 0.4592(2) 0.7904(2) 0.33387(16) 0.0192(6) Uani 1 1 d . . . . .
O22 O 0.6688(2) 0.9373(2) 0.46612(15) 0.0207(6) Uani 1 1 d . . . . .
O23 O 0.5812(2) 1.0006(2) 0.32908(15) 0.0208(6) Uani 1 1 d . . . . .
O24 O 1.0891(2) 1.0664(2) 0.30444(16) 0.0196(6) Uani 1 1 d . . . . .
O25 O 0.9134(2) 1.1325(2) 0.23526(16) 0.0184(6) Uani 1 1 d . . . . .
O26 O 0.9436(2) 0.9949(2) 0.14530(15) 0.0178(6) Uani 1 1 d . . . . .
Si1 Si 0.35827(9) 0.83333(8) -0.12877(6) 0.0119(2) Uani 1 1 d . . . . .
Si2 Si 0.42168(10) 0.51474(9) -0.25299(6) 0.0143(2) Uani 1 1 d . . . . .
Si3 Si 0.08099(9) 0.41710(9) -0.14080(6) 0.0157(2) Uani 1 1 d . . . . .
Si4 Si 0.69543(9) 0.60062(9) 0.26699(6) 0.0140(2) Uani 1 1 d . . . . .
Si5 Si 0.59616(9) 0.89557(9) 0.36463(6) 0.0140(2) Uani 1 1 d . . . . .
Si6 Si 0.94938(9) 1.03049(9) 0.23792(6) 0.0149(2) Uani 1 1 d . . . . .
Fe1 Fe 0.47420(4) 0.76170(4) 0.04898(3) 0.01416(11) Uani 1 1 d . . . . .
Ge1 Ge 0.33680(3) 0.59315(3) -0.12442(2) 0.01125(9) Uani 1 1 d . . . . .
Ge2 Ge 0.70025(3) 0.83520(3) 0.23849(2) 0.01110(9) Uani 1 1 d . . . . .
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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 O8 111.8(3) . . ?
C3 C4 C1 110.4(3) . . ?
O8 C4 C1 105.4(3) . . ?
C3 C4 C2 110.5(3) . . ?
O8 C4 C2 106.8(3) . . ?
C1 C4 C2 111.8(3) . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C8 C7 107.7(3) . . ?
O7 C8 C5 110.2(3) . . ?
C7 C8 C5 111.2(3) . . ?
O7 C8 C6 105.0(3) . . ?
C7 C8 C6 111.1(3) . . ?
C5 C8 C6 111.3(3) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C10 105.3(3) . . ?
O6 C12 C9 109.7(3) . . ?
C10 C12 C9 111.6(3) . . ?
O6 C12 C11 108.2(3) . . ?
C10 C12 C11 110.6(3) . . ?
C9 C12 C11 111.2(3) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 C14 105.3(3) . . ?
O9 C16 C15 109.0(3) . . ?
C14 C16 C15 110.8(3) . . ?
O9 C16 C13 109.9(3) . . ?
C14 C16 C13 110.6(3) . . ?
C15 C16 C13 111.1(4) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 C17 105.0(3) . . ?
O11 C20 C18 110.6(3) . . ?
C17 C20 C18 110.4(3) . . ?
O11 C20 C19 108.0(3) . . ?
C17 C20 C19 111.6(3) . . ?
C18 C20 C19 111.0(3) . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 C22 108.0(3) . . ?
O10 C24 C21 110.8(3) . . ?
C22 C24 C21 110.6(3) . . ?
O10 C24 C23 105.2(3) . . ?
C22 C24 C23 111.2(3) . . ?
C21 C24 C23 110.9(3) . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C25 111.2(3) . . ?
O12 C28 C27 105.0(3) . . ?
C25 C28 C27 111.7(3) . . ?
O12 C28 C26 107.5(3) . . ?
C25 C28 C26 110.6(3) . . ?
C27 C28 C26 110.7(4) . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C30 105.7(3) . . ?
O13 C32 C29 110.1(3) . . ?
C30 C32 C29 109.9(4) . . ?
O13 C32 C31 107.4(3) . . ?
C30 C32 C31 111.1(4) . . ?
C29 C32 C31 112.4(4) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C35 109.6(3) . . ?
O14 C36 C33 108.8(3) . . ?
C35 C36 C33 111.2(3) . . ?
O14 C36 C34 104.8(3) . . ?
C35 C36 C34 111.0(3) . . ?
C33 C36 C34 111.2(3) . . ?
C40 C37 H37A 109.5 . . ?
C40 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C40 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 C38 109.6(3) . . ?
O18 C40 C39 104.9(3) . . ?
C38 C40 C39 111.1(3) . . ?
O18 C40 C37 108.7(3) . . ?
C38 C40 C37 112.2(4) . . ?
C39 C40 C37 110.1(4) . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C44 C43 104.7(3) . . ?
O19 C44 C42 109.9(3) . . ?
C43 C44 C42 110.5(4) . . ?
O19 C44 C41 108.9(3) . . ?
C43 C44 C41 110.8(3) . . ?
C42 C44 C41 111.7(3) . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 C48 C45 112.0(3) . . ?
O20 C48 C47 105.6(3) . . ?
C45 C48 C47 110.2(3) . . ?
O20 C48 C46 108.5(3) . . ?
C45 C48 C46 109.7(3) . . ?
C47 C48 C46 110.7(3) . . ?
C52 C49 H49A 109.5 . . ?
C52 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C52 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O21 C52 C51 109.2(3) . . ?
O21 C52 C49 105.5(3) . . ?
C51 C52 C49 110.2(4) . . ?
O21 C52 C50 110.4(3) . . ?
C51 C52 C50 110.5(3) . . ?
C49 C52 C50 110.8(3) . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O22 C56 C53 111.2(3) . . ?
O22 C56 C54 104.4(3) . . ?
C53 C56 C54 111.2(3) . . ?
O22 C56 C55 107.9(3) . . ?
C53 C56 C55 111.6(4) . . ?
C54 C56 C55 110.3(3) . . ?
C60 C57 H57A 109.5 . . ?
C60 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C60 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O23 C60 C59 105.4(3) . . ?
O23 C60 C57 110.7(3) . . ?
C59 C60 C57 110.3(4) . . ?
O23 C60 C58 108.4(3) . . ?
C59 C60 C58 110.7(4) . . ?
C57 C60 C58 111.1(3) . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C64 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 H62A 109.5 . . ?
C64 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C64 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 C62 110.5(3) . . ?
O24 C64 C61 108.5(3) . . ?
C62 C64 C61 110.8(4) . . ?
O24 C64 C63 105.0(3) . . ?
C62 C64 C63 111.0(4) . . ?
C61 C64 C63 110.7(4) . . ?
C68 C65 H65A 109.5 . . ?
C68 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C68 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 H66A 109.5 . . ?
C68 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C68 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 C67 107.7(3) . . ?
O25 C68 C65 112.1(3) . . ?
C67 C68 C65 110.0(4) . . ?
O25 C68 C66 105.7(3) . . ?
C67 C68 C66 111.3(4) . . ?
C65 C68 C66 110.0(4) . . ?
C72 C69 H69A 109.5 . . ?
C72 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C72 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C72 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O26 C72 C71 110.0(3) . . ?
O26 C72 C70 105.2(3) . . ?
C71 C72 C70 111.1(4) . . ?
O26 C72 C69 109.2(3) . . ?
C71 C72 C69 111.1(3) . . ?
C70 C72 C69 110.1(4) . . ?
Ge1 O1 Fe1 121.58(13) . . ?
Ge2 O2 Fe1 138.68(15) . . ?
Si1 O3 Ge1 135.71(15) . . ?
Si2 O4 Ge1 138.11(15) . . ?
Si3 O5 Ge1 131.25(16) . . ?
C12 O6 Si1 130.5(2) . . ?
C8 O7 Si1 133.6(2) . . ?
C4 O8 Si1 124.8(2) . . ?
C4 O8 Fe1 113.71(18) . . ?
Si1 O8 Fe1 119.78(12) . . ?
C16 O9 Si2 129.7(2) . . ?
C24 O10 Si2 130.6(2) . . ?
C20 O11 Si2 133.8(2) . . ?
C28 O12 Si3 133.1(2) . . ?
C32 O13 Si3 130.6(2) . . ?
C36 O14 Si3 132.8(2) . . ?
Si4 O15 Ge2 143.81(16) . . ?
Si5 O16 Ge2 143.60(16) . . ?
Si6 O17 Ge2 145.82(17) . . ?
C40 O18 Si4 135.0(2) . . ?
C44 O19 Si4 131.1(2) . . ?
C48 O20 Si4 130.6(2) . . ?
C52 O21 Si5 130.3(2) . . ?
C56 O22 Si5 133.0(2) . . ?
C60 O23 Si5 133.4(2) . . ?
C64 O24 Si6 132.8(2) . . ?
C68 O25 Si6 130.5(2) . . ?
C72 O26 Si6 129.9(2) . . ?
O6 Si1 O7 109.33(13) . . ?
O6 Si1 O3 113.59(13) . . ?
O7 Si1 O3 112.03(13) . . ?
O6 Si1 O8 105.29(13) . . ?
O7 Si1 O8 110.36(13) . . ?
O3 Si1 O8 105.96(12) . . ?
O10 Si2 O4 106.18(13) . . ?
O10 Si2 O11 114.46(13) . . ?
O4 Si2 O11 109.06(13) . . ?
O10 Si2 O9 108.38(14) . . ?
O4 Si2 O9 112.74(13) . . ?
O11 Si2 O9 106.17(13) . . ?
O14 Si3 O12 106.64(14) . . ?
O14 Si3 O13 107.55(14) . . ?
O12 Si3 O13 114.40(15) . . ?
O14 Si3 O5 113.83(14) . . ?
O12 Si3 O5 108.52(14) . . ?
O13 Si3 O5 106.09(14) . . ?
O15 Si4 O18 109.26(14) . . ?
O15 Si4 O20 105.75(14) . . ?
O18 Si4 O20 114.53(14) . . ?
O15 Si4 O19 114.62(14) . . ?
O18 Si4 O19 106.02(14) . . ?
O20 Si4 O19 106.88(14) . . ?
O16 Si5 O21 106.05(13) . . ?
O16 Si5 O23 113.44(14) . . ?
O21 Si5 O23 107.72(14) . . ?
O16 Si5 O22 109.27(13) . . ?
O21 Si5 O22 113.93(14) . . ?
O23 Si5 O22 106.59(13) . . ?
O17 Si6 O24 108.68(14) . . ?
O17 Si6 O25 106.85(14) . . ?
O24 Si6 O25 113.25(15) . . ?
O17 Si6 O26 114.61(14) . . ?
O24 Si6 O26 106.41(14) . . ?
O25 Si6 O26 107.20(14) . . ?
O2 Fe1 O1 140.90(11) . . ?
O2 Fe1 O8 113.04(10) . . ?
O1 Fe1 O8 105.85(10) . . ?
O1 Ge1 O4 111.98(11) . . ?
O1 Ge1 O5 113.08(12) . . ?
O4 Ge1 O5 109.77(11) . . ?
O1 Ge1 O3 107.30(11) . . ?
O4 Ge1 O3 107.56(11) . . ?
O5 Ge1 O3 106.84(11) . . ?
O2 Ge2 O16 114.22(12) . . ?
O2 Ge2 O17 112.34(12) . . ?
O16 Ge2 O17 104.81(12) . . ?
O2 Ge2 O15 109.50(11) . . ?
O16 Ge2 O15 108.46(12) . . ?
O17 Ge2 O15 107.17(12) . . ?
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
C1 C4 1.516(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.518(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.505(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O8 1.507(4) . ?
C5 C8 1.516(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.531(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.504(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O7 1.463(4) . ?
C9 C12 1.522(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O6 1.453(4) . ?
C13 C16 1.523(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.513(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O9 1.446(5) . ?
C17 C20 1.522(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.522(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O11 1.439(5) . ?
C21 C24 1.516(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.507(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O10 1.456(4) . ?
C25 C28 1.514(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.524(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O12 1.451(4) . ?
C29 C32 1.517(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.511(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O13 1.446(5) . ?
C33 C36 1.518(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.523(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O14 1.449(4) . ?
C37 C40 1.522(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.498(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.518(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O18 1.445(4) . ?
C41 C44 1.529(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.512(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.506(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O19 1.455(4) . ?
C45 C48 1.514(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.522(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.517(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O20 1.440(4) . ?
C49 C52 1.519(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.529(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.519(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O21 1.455(4) . ?
C53 C56 1.503(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.517(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.522(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O22 1.449(5) . ?
C57 C60 1.522(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.523(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.518(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O23 1.442(5) . ?
C61 C64 1.517(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.512(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.526(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O24 1.444(5) . ?
C65 C68 1.509(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.501(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O25 1.449(5) . ?
C69 C72 1.517(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.514(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.509(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O26 1.445(4) . ?
O1 Ge1 1.712(2) . ?
O1 Fe1 1.855(2) . ?
O2 Ge2 1.702(2) . ?
O2 Fe1 1.841(2) . ?
O3 Si1 1.606(2) . ?
O3 Ge1 1.766(2) . ?
O4 Si2 1.620(2) . ?
O4 Ge1 1.733(2) . ?
O5 Si3 1.620(3) . ?
O5 Ge1 1.744(3) . ?
O6 Si1 1.604(2) . ?
O7 Si1 1.605(3) . ?
O8 Si1 1.682(2) . ?
O8 Fe1 2.125(2) . ?
O9 Si2 1.622(3) . ?
O10 Si2 1.611(3) . ?
O11 Si2 1.620(3) . ?
O12 Si3 1.613(3) . ?
O13 Si3 1.619(3) . ?
O14 Si3 1.613(3) . ?
O15 Si4 1.612(3) . ?
O15 Ge2 1.739(2) . ?
O16 Si5 1.614(2) . ?
O16 Ge2 1.735(2) . ?
O17 Si6 1.609(3) . ?
O17 Ge2 1.737(3) . ?
O18 Si4 1.615(3) . ?
O19 Si4 1.619(3) . ?
O20 Si4 1.619(3) . ?
O21 Si5 1.616(3) . ?
O22 Si5 1.620(3) . ?
O23 Si5 1.618(3) . ?
O24 Si6 1.620(3) . ?
O25 Si6 1.621(3) . ?
O26 Si6 1.624(3) . ?
