#------------------------------------------------------------------------------
#$Date: 2026-03-04 00:39:21 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304715 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135548.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_7135548
loop_
_publ_author_name
'Chen, Tianzi'
'Wang, Xinyue'
'Han, Yulin'
'Guo, Chenxi'
'Duan, Dongyu'
'Tang, Yu'
'Pan, Fuxing'
_publ_section_title
;
 Stepwise coordination of {Cu(C₅Me₅)} with a
 tri-silylated Ge₉ cluster.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3541
_journal_page_last               3544
_journal_paper_doi               10.1039/d5cc06017f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'C47 H111 Cu2 Ge9 Si12, C18 H36 K N2 O6, 0.312[C4H8O1]'
_chemical_formula_sum            'C66.25 H149.5 Cu2 Ge9 K N2 O6.31 Si12'
_chemical_formula_weight         2231.90
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-12-26 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.022(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4552(14)
_cell_length_b                   24.525(2)
_cell_length_c                   28.508(2)
_cell_measurement_reflns_used    16162
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.766
_cell_measurement_theta_min      2.036
_cell_volume                     11392.2(16)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            229785
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.766
_diffrn_reflns_theta_max         24.766
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             4578
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         19451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0423
_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)+(0.0490P)²+33.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16162
_reflns_number_total             19451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06017f2.cif
_cod_data_source_block           1(3)
_cod_original_cell_volume        11392.2(17)
_cod_original_formula_sum        'C66.25 H149.50 Cu2 Ge9 K N2 O6.31 Si12'
_cod_database_code               7135548
_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   0.476
_shelx_estimated_absorpt_t_min   0.325
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.82101(3) 0.66056(2) 0.32334(2) 0.03431(12) Uani 1 1 d . . . . .
Ge2 Ge 0.72286(3) 0.61945(2) 0.23925(2) 0.03596(13) Uani 1 1 d . . . . .
Ge3 Ge 0.64565(3) 0.67418(2) 0.31041(2) 0.03602(13) Uani 1 1 d . . . . .
Ge4 Ge 0.84433(3) 0.68300(2) 0.23948(2) 0.03297(12) Uani 1 1 d . . . . .
Ge5 Ge 0.62671(3) 0.69975(2) 0.22318(2) 0.03475(12) Uani 1 1 d . . . . .
Ge6 Ge 0.74852(3) 0.75142(2) 0.32785(2) 0.03508(12) Uani 1 1 d . . . . .
Ge7 Ge 0.74321(3) 0.73992(2) 0.18417(2) 0.03269(12) Uani 1 1 d . . . . .
Ge8 Ge 0.66724(3) 0.79429(2) 0.25475(2) 0.03489(12) Uani 1 1 d . . . . .
Ge9 Ge 0.83999(3) 0.78148(2) 0.26707(2) 0.03319(12) Uani 1 1 d . . . . .
Cu1 Cu 0.72076(4) 0.58536(3) 0.32010(2) 0.04143(16) Uani 1 1 d . . . . .
Cu2 Cu 0.76021(4) 0.83797(2) 0.20428(2) 0.03624(14) Uani 1 1 d . . . . .
Si1 Si 0.96102(8) 0.64606(5) 0.20956(5) 0.0339(3) Uani 1 1 d . . . . .
Si2 Si 1.05995(9) 0.61961(6) 0.27267(5) 0.0414(3) Uani 1 1 d . . . . .
Si3 Si 0.91691(10) 0.57401(6) 0.15782(6) 0.0485(4) Uani 1 1 d . . . . .
Si4 Si 1.01904(9) 0.71422(6) 0.16759(5) 0.0419(3) Uani 1 1 d . . . . .
Si5 Si 0.49193(8) 0.69311(6) 0.18006(5) 0.0376(3) Uani 1 1 d . . . . .
Si6 Si 0.49751(11) 0.70072(8) 0.09888(6) 0.0561(4) Uani 1 1 d . . . . .
Si7 Si 0.43117(9) 0.60982(7) 0.19631(6) 0.0491(4) Uani 1 1 d . . . . .
Si8 Si 0.41565(9) 0.76366(7) 0.20824(6) 0.0467(4) Uani 1 1 d . . . . .
Si9 Si 0.76250(9) 0.79925(6) 0.40171(5) 0.0398(3) Uani 1 1 d . . . . .
Si10 Si 0.73636(10) 0.73989(6) 0.46226(5) 0.0445(3) Uani 1 1 d . . . . .
Si11 Si 0.66833(12) 0.87128(8) 0.39793(7) 0.0630(5) Uani 1 1 d . . . . .
Si12 Si 0.90005(10) 0.82778(7) 0.41841(6) 0.0483(4) Uani 1 1 d . . . . .
C1 C 0.7738(3) 0.4982(2) 0.3359(2) 0.0487(14) Uani 1 1 d . . . . .
C2 C 0.6931(3) 0.4930(2) 0.3117(2) 0.0440(13) Uani 1 1 d . . . . .
C3 C 0.6391(3) 0.5184(2) 0.3396(2) 0.0425(12) Uani 1 1 d . . . . .
C4 C 0.6871(3) 0.5390(2) 0.38105(19) 0.0421(12) Uani 1 1 d . . . . .
C5 C 0.7705(3) 0.5263(2) 0.3787(2) 0.0463(14) Uani 1 1 d . . . . .
C6 C 0.8416(4) 0.5379(3) 0.4165(3) 0.0658(19) Uani 1 1 d . . . . .
H6A H 0.822464 0.559183 0.441901 0.099 Uiso 1 1 calc R U . . .
H6B H 0.883472 0.558625 0.402825 0.099 Uiso 1 1 calc R U . . .
H6C H 0.865135 0.503416 0.429377 0.099 Uiso 1 1 calc R U . . .
C7 C 0.8491(4) 0.4732(3) 0.3201(3) 0.077(2) Uani 1 1 d . . . . .
H7A H 0.862922 0.492893 0.292366 0.116 Uiso 1 1 calc R U . . .
H7B H 0.838298 0.434848 0.311823 0.116 Uiso 1 1 calc R U . . .
H7C H 0.895098 0.475599 0.345866 0.116 Uiso 1 1 calc R U . . .
C8 C 0.6700(4) 0.4638(3) 0.2656(2) 0.0647(17) Uani 1 1 d . . . . .
H8A H 0.688900 0.425930 0.268752 0.097 Uiso 1 1 calc R U . . .
H8B H 0.695744 0.481946 0.240776 0.097 Uiso 1 1 calc R U . . .
H8C H 0.610199 0.464457 0.256999 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5467(3) 0.5195(3) 0.3298(2) 0.0529(14) Uani 1 1 d . . . . .
H9A H 0.524249 0.492722 0.350074 0.079 Uiso 1 1 calc R U . . .
H9B H 0.528908 0.510400 0.296478 0.079 Uiso 1 1 calc R U . . .
H9C H 0.526958 0.555950 0.336501 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6527(4) 0.5650(3) 0.4223(2) 0.0593(16) Uani 1 1 d . . . . .
H10A H 0.633491 0.536373 0.442136 0.089 Uiso 1 1 calc R U . . .
H10B H 0.606695 0.588819 0.410295 0.089 Uiso 1 1 calc R U . . .
H10C H 0.695625 0.586434 0.441195 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8078(3) 0.9249(2) 0.21384(18) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.8437(3) 0.9012(2) 0.17650(18) 0.0372(11) Uani 1 1 d . . . . .
C13 C 0.7804(3) 0.88716(19) 0.13914(17) 0.0373(11) Uani 1 1 d . . . . .
C14 C 0.7050(3) 0.9034(2) 0.15406(19) 0.0406(12) Uani 1 1 d . . . . .
C15 C 0.7218(3) 0.9265(2) 0.19949(19) 0.0416(12) Uani 1 1 d . . . . .
C16 C 0.6588(4) 0.9525(2) 0.2266(2) 0.0578(16) Uani 1 1 d . . . . .
H16A H 0.628889 0.980903 0.207070 0.087 Uiso 1 1 calc R U . . .
H16B H 0.686697 0.968790 0.255896 0.087 Uiso 1 1 calc R U . . .
H16C H 0.620130 0.924646 0.234364 0.087 Uiso 1 1 calc R U . . .
C17 C 0.8534(4) 0.9462(2) 0.2589(2) 0.0545(15) Uani 1 1 d . . . . .
H17A H 0.896526 0.920234 0.271189 0.082 Uiso 1 1 calc R U . . .
H17B H 0.815467 0.950937 0.282185 0.082 Uiso 1 1 calc R U . . .
H17C H 0.878381 0.981340 0.252988 0.082 Uiso 1 1 calc R U . . .
C18 C 0.9346(3) 0.8942(2) 0.1758(2) 0.0523(14) Uani 1 1 d . . . . .
H18A H 0.943549 0.869640 0.149905 0.078 Uiso 1 1 calc R U . . .
H18B H 0.959894 0.878616 0.206033 0.078 Uiso 1 1 calc R U . . .
H18C H 0.959483 0.929725 0.171100 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7903(4) 0.8648(2) 0.0918(2) 0.0540(15) Uani 1 1 d . . . . .
H19A H 0.782725 0.894064 0.068175 0.081 Uiso 1 1 calc R U . . .
H19B H 0.749320 0.836228 0.083122 0.081 Uiso 1 1 calc R U . . .
H19C H 0.845475 0.849328 0.092820 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6217(4) 0.9017(3) 0.1235(2) 0.0600(17) Uani 1 1 d . . . . .
H20A H 0.609657 0.937477 0.108859 0.090 Uiso 1 1 calc R U . . .
H20B H 0.579424 0.892507 0.143247 0.090 Uiso 1 1 calc R U . . .
H20C H 0.622275 0.874072 0.098742 0.090 Uiso 1 1 calc R U . . .
C21 C 1.0271(4) 0.5570(3) 0.3009(2) 0.0587(16) Uani 1 1 d . . . . .
H21A H 1.012393 0.528983 0.276659 0.088 Uiso 1 1 calc R U . . .
H21B H 0.979378 0.565110 0.316770 0.088 Uiso 1 1 calc R U . . .
H21C H 1.072118 0.543627 0.324217 0.088 Uiso 1 1 calc R U . . .
C22 C 1.1602(3) 0.6063(3) 0.2495(2) 0.0621(17) Uani 1 1 d . . . . .
H22A H 1.197944 0.587305 0.273684 0.093 Uiso 1 1 calc R U . . .
H22B H 1.184620 0.641105 0.241770 0.093 Uiso 1 1 calc R U . . .
H22C H 1.150140 0.583743 0.220892 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0767(4) 0.6728(3) 0.3196(2) 0.0678(18) Uani 1 1 d . . . . .
H23A H 1.115391 0.659187 0.346304 0.102 Uiso 1 1 calc R U . . .
H23B H 1.024365 0.681639 0.330522 0.102 Uiso 1 1 calc R U . . .
H23C H 1.099278 0.705720 0.306745 0.102 Uiso 1 1 calc R U . . .
C24 C 0.8739(5) 0.5160(3) 0.1889(3) 0.0720(19) Uani 1 1 d . . . . .
H24A H 0.827218 0.528827 0.203770 0.108 Uiso 1 1 calc R U . . .
H24B H 0.916324 0.501512 0.213240 0.108 Uiso 1 1 calc R U . . .
H24C H 0.855640 0.487263 0.165949 0.108 Uiso 1 1 calc R U . . .
C25 C 0.8375(6) 0.6000(3) 0.1107(3) 0.098(3) Uani 1 1 d . . . . .
H25A H 0.817724 0.570150 0.089285 0.147 Uiso 1 1 calc R U . . .
H25B H 0.861173 0.628671 0.092792 0.147 Uiso 1 1 calc R U . . .
H25C H 0.791614 0.615081 0.125056 0.147 Uiso 1 1 calc R U . . .
C26 C 1.0049(5) 0.5455(3) 0.1308(3) 0.104(3) Uani 1 1 d . . . . .
H26A H 1.042799 0.526955 0.155280 0.156 Uiso 1 1 calc R U . . .
H26B H 1.033731 0.575144 0.117056 0.156 Uiso 1 1 calc R U . . .
H26C H 0.984301 0.519368 0.105950 0.156 Uiso 1 1 calc R U . . .
C27 C 1.0719(4) 0.7655(2) 0.2105(2) 0.0552(15) Uani 1 1 d . . . . .
H27A H 1.086710 0.797612 0.193140 0.083 Uiso 1 1 calc R U . . .
H27B H 1.121674 0.749182 0.227831 0.083 Uiso 1 1 calc R U . . .
H27C H 1.034910 0.776300 0.232996 0.083 Uiso 1 1 calc R U . . .
C28 C 0.9389(4) 0.7497(2) 0.1252(2) 0.0549(15) Uani 1 1 d . . . . .
H28A H 0.895348 0.763200 0.142356 0.082 Uiso 1 1 calc R U . . .
H28B H 0.915540 0.723978 0.100628 0.082 Uiso 1 1 calc R U . . .
H28C H 0.963873 0.780361 0.110469 0.082 Uiso 1 1 calc R U . . .
C29 C 1.0970(4) 0.6831(2) 0.1329(2) 0.0533(14) Uani 1 1 d . . . . .
H29A H 1.131317 0.711929 0.122197 0.080 Uiso 1 1 calc R U . . .
H29B H 1.068551 0.663665 0.105297 0.080 Uiso 1 1 calc R U . . .
H29C H 1.131627 0.657411 0.153069 0.080 Uiso 1 1 calc R U . . .
C30 C 0.5482(7) 0.6389(3) 0.0783(3) 0.112(4) Uani 1 1 d . . . . .
H30A H 0.604380 0.636298 0.094967 0.169 Uiso 1 1 calc R U . . .
H30B H 0.549656 0.641459 0.044156 0.169 Uiso 1 1 calc R U . . .
H30C H 0.517285 0.606322 0.085082 0.169 Uiso 1 1 calc R U . . .
C31 C 0.3904(5) 0.7094(5) 0.0659(3) 0.107(3) Uani 1 1 d . . . . .
H31A H 0.357470 0.677145 0.070876 0.160 Uiso 1 1 calc R U . . .
H31B H 0.393169 0.713822 0.032046 0.160 Uiso 1 1 calc R U . . .
H31C H 0.364931 0.741786 0.077855 0.160 Uiso 1 1 calc R U . . .
C32 C 0.5564(4) 0.7611(3) 0.0841(2) 0.0609(17) Uani 1 1 d . . . . .
H32A H 0.528668 0.794351 0.092621 0.091 Uiso 1 1 calc R U . . .
H32B H 0.559820 0.761341 0.050100 0.091 Uiso 1 1 calc R U . . .
H32C H 0.611797 0.759730 0.101897 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5012(4) 0.5519(3) 0.1927(3) 0.074(2) Uani 1 1 d . . . . .
H33A H 0.515721 0.549534 0.160620 0.111 Uiso 1 1 calc R U . . .
H33B H 0.474105 0.518078 0.200316 0.111 Uiso 1 1 calc R U . . .
H33C H 0.551083 0.557261 0.215416 0.111 Uiso 1 1 calc R U . . .
C34 C 0.3364(4) 0.5976(3) 0.1536(3) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.300863 0.629761 0.152468 0.115 Uiso 1 1 calc R U . . .
H34B H 0.307143 0.565901 0.163940 0.115 Uiso 1 1 calc R U . . .
H34C H 0.351286 0.590618 0.122080 0.115 Uiso 1 1 calc R U . . .
C35 C 0.4014(4) 0.6130(3) 0.2570(2) 0.0611(17) Uani 1 1 d . . . . .
H35A H 0.450134 0.620319 0.280093 0.092 Uiso 1 1 calc R U . . .
H35B H 0.377103 0.578160 0.264540 0.092 Uiso 1 1 calc R U . . .
H35C H 0.361229 0.642307 0.258395 0.092 Uiso 1 1 calc R U . . .
C36 C 0.3037(4) 0.7542(3) 0.1862(3) 0.080(2) Uani 1 1 d . . . . .
H36A H 0.295301 0.753679 0.151472 0.120 Uiso 1 1 calc R U . . .
H36B H 0.272395 0.784328 0.197425 0.120 Uiso 1 1 calc R U . . .
H36C H 0.284903 0.719606 0.198139 0.120 Uiso 1 1 calc R U . . .
C37 C 0.4295(4) 0.7646(3) 0.2747(2) 0.0691(18) Uani 1 1 d . . . . .
H37A H 0.407741 0.730781 0.286398 0.104 Uiso 1 1 calc R U . . .
H37B H 0.400066 0.795834 0.285620 0.104 Uiso 1 1 calc R U . . .
H37C H 0.488078 0.767671 0.286900 0.104 Uiso 1 1 calc R U . . .
C38 C 0.4479(4) 0.8311(3) 0.1870(2) 0.0646(17) Uani 1 1 d . . . . .
H38A H 0.504584 0.838636 0.201008 0.097 Uiso 1 1 calc R U . . .
H38B H 0.411707 0.859601 0.196351 0.097 Uiso 1 1 calc R U . . .
H38C H 0.444372 0.830410 0.152377 0.097 Uiso 1 1 calc R U . . .
C39 C 0.8149(4) 0.6846(3) 0.4683(2) 0.0613(17) Uani 1 1 d . . . . .
H39A H 0.817868 0.668416 0.437107 0.092 Uiso 1 1 calc R U . . .
H39B H 0.799540 0.656488 0.489817 0.092 Uiso 1 1 calc R U . . .
H39C H 0.868502 0.699831 0.480976 0.092 Uiso 1 1 calc R U . . .
C40 C 0.6314(4) 0.7096(3) 0.4504(2) 0.0649(17) Uani 1 1 d . . . . .
H40A H 0.590283 0.738067 0.452501 0.097 Uiso 1 1 calc R U . . .
H40B H 0.625691 0.681104 0.473800 0.097 Uiso 1 1 calc R U . . .
H40C H 0.623015 0.693648 0.418517 0.097 Uiso 1 1 calc R U . . .
C41 C 0.7429(4) 0.7774(3) 0.5198(2) 0.0573(15) Uani 1 1 d . . . . .
H41A H 0.792146 0.800278 0.523913 0.086 Uiso 1 1 calc R U . . .
H41B H 0.745786 0.751094 0.545846 0.086 Uiso 1 1 calc R U . . .
H41C H 0.694138 0.800335 0.519655 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5651(6) 0.8443(5) 0.3812(5) 0.159(6) Uani 1 1 d . . . . .
H42A H 0.567425 0.812217 0.361009 0.239 Uiso 1 1 calc R U . . .
H42B H 0.530454 0.872285 0.363897 0.239 Uiso 1 1 calc R U . . .
H42C H 0.541899 0.834013 0.409813 0.239 Uiso 1 1 calc R U . . .
C43 C 0.6747(7) 0.9071(4) 0.4558(3) 0.113(4) Uani 1 1 d . . . . .
H43A H 0.659993 0.881793 0.479890 0.170 Uiso 1 1 calc R U . . .
H43B H 0.636739 0.938058 0.452882 0.170 Uiso 1 1 calc R U . . .
H43C H 0.730867 0.920275 0.465242 0.170 Uiso 1 1 calc R U . . .
C44 C 0.6880(7) 0.9225(3) 0.3524(3) 0.106(3) Uani 1 1 d . . . . .
H44A H 0.741684 0.939534 0.361912 0.159 Uiso 1 1 calc R U . . .
H44B H 0.645166 0.950475 0.349736 0.159 Uiso 1 1 calc R U . . .
H44C H 0.687655 0.904295 0.321802 0.159 Uiso 1 1 calc R U . . .
C45 C 0.9279(4) 0.8429(3) 0.4832(2) 0.0618(16) Uani 1 1 d . . . . .
H45A H 0.887737 0.868207 0.493320 0.093 Uiso 1 1 calc R U . . .
H45B H 0.982661 0.859392 0.488713 0.093 Uiso 1 1 calc R U . . .
H45C H 0.927950 0.808930 0.501300 0.093 Uiso 1 1 calc R U . . .
C46 C 0.9196(5) 0.8912(3) 0.3849(3) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.907648 0.884157 0.350798 0.131 Uiso 1 1 calc R U . . .
H46B H 0.977197 0.902007 0.392941 0.131 Uiso 1 1 calc R U . . .
H46C H 0.884124 0.920647 0.393457 0.131 Uiso 1 1 calc R U . . .
C47 C 0.9688(4) 0.7729(3) 0.4006(2) 0.0601(16) Uani 1 1 d . . . . .
H47A H 0.953980 0.737919 0.413737 0.090 Uiso 1 1 calc R U . . .
H47B H 1.026001 0.781599 0.412853 0.090 Uiso 1 1 calc R U . . .
H47C H 0.962507 0.770439 0.366001 0.090 Uiso 1 1 calc R U . . .
K1 K 1.23817(7) 0.86511(5) -0.02437(4) 0.0403(3) Uani 1 1 d . . . . .
O1 O 1.3045(3) 0.78682(19) -0.08124(15) 0.0638(11) Uani 1 1 d . . . . .
O2 O 1.1746(2) 0.75901(15) -0.03202(13) 0.0480(9) Uani 1 1 d . . . . .
O3 O 1.3856(2) 0.91636(17) 0.01405(14) 0.0523(10) Uani 1 1 d . . . . .
O4 O 1.2829(2) 0.86705(14) 0.07522(12) 0.0432(8) Uani 1 1 d . . . . .
O5 O 1.1953(2) 0.94757(16) -0.09091(13) 0.0499(9) Uani 1 1 d . . . . .
O6 O 1.0912(2) 0.92774(16) -0.02117(13) 0.0498(9) Uani 1 1 d . . . . .
N1 N 1.1137(3) 0.83140(18) 0.03870(15) 0.0440(10) Uani 1 1 d . . . . .
N2 N 1.3593(3) 0.8998(2) -0.08789(18) 0.0600(14) Uani 1 1 d . . . . .
C48 C 1.3991(4) 0.8518(3) -0.1040(3) 0.075(2) Uani 1 1 d . . . . .
H48A H 1.439598 0.838259 -0.077597 0.090 Uiso 1 1 calc R U . . .
H48B H 1.429669 0.862648 -0.130033 0.090 Uiso 1 1 calc R U . . .
C49 C 1.3427(5) 0.8065(4) -0.1208(2) 0.082(2) Uani 1 1 d . . . . .
H49A H 1.300238 0.819550 -0.146366 0.099 Uiso 1 1 calc R U . . .
H49B H 1.373729 0.776679 -0.133581 0.099 Uiso 1 1 calc R U . . .
C50 C 1.2542(5) 0.7414(3) -0.0936(2) 0.0654(18) Uani 1 1 d . . . . .
H50A H 1.285683 0.712945 -0.107875 0.078 Uiso 1 1 calc R U . . .
H50B H 1.207085 0.752153 -0.117290 0.078 Uiso 1 1 calc R U . . .
C51 C 1.2236(4) 0.7192(3) -0.0505(2) 0.0625(17) Uani 1 1 d . . . . .
H51A H 1.190821 0.685831 -0.058743 0.075 Uiso 1 1 calc R U . . .
H51B H 1.270614 0.709452 -0.026333 0.075 Uiso 1 1 calc R U . . .
C52 C 1.1389(4) 0.7392(2) 0.0074(2) 0.0538(15) Uani 1 1 d . . . . .
H52A H 1.182198 0.733670 0.034763 0.065 Uiso 1 1 calc R U . . .
H52B H 1.112020 0.703605 -0.000689 0.065 Uiso 1 1 calc R U . . .
C53 C 1.0766(4) 0.7795(2) 0.0202(2) 0.0537(15) Uani 1 1 d . . . . .
H53A H 1.036496 0.787095 -0.008304 0.064 Uiso 1 1 calc R U . . .
H53B H 1.046453 0.762982 0.044314 0.064 Uiso 1 1 calc R U . . .
C54 C 1.4214(4) 0.9361(4) -0.0614(2) 0.077(2) Uani 1 1 d . . . . .
H54A H 1.397042 0.972718 -0.058634 0.092 Uiso 1 1 calc R U . . .
H54B H 1.468361 0.940086 -0.079394 0.092 Uiso 1 1 calc R U . . .
C55 C 1.4521(4) 0.9146(4) -0.0123(2) 0.074(2) Uani 1 1 d . . . . .
H55A H 1.472021 0.876655 -0.014220 0.089 Uiso 1 1 calc R U . . .
H55B H 1.497904 0.937371 0.003069 0.089 Uiso 1 1 calc R U . . .
C56 C 1.4104(3) 0.9058(3) 0.0623(2) 0.0542(15) Uani 1 1 d . . . . .
H56A H 1.453014 0.932319 0.075313 0.065 Uiso 1 1 calc R U . . .
H56B H 1.433952 0.868698 0.066373 0.065 Uiso 1 1 calc R U . . .
C57 C 1.3381(3) 0.9104(2) 0.0880(2) 0.0507(14) Uani 1 1 d . . . . .
H57A H 1.356354 0.909592 0.122531 0.061 Uiso 1 1 calc R U . . .
H57B H 1.309971 0.945624 0.080080 0.061 Uiso 1 1 calc R U . . .
C58 C 1.2163(4) 0.8703(2) 0.10171(19) 0.0509(14) Uani 1 1 d . . . . .
H58A H 1.188225 0.905911 0.095994 0.061 Uiso 1 1 calc R U . . .
H58B H 1.236721 0.867352 0.135962 0.061 Uiso 1 1 calc R U . . .
C59 C 1.1571(4) 0.8247(3) 0.08683(19) 0.0541(15) Uani 1 1 d . . . . .
H59A H 1.187595 0.789785 0.088703 0.065 Uiso 1 1 calc R U . . .
H59B H 1.116400 0.822665 0.109269 0.065 Uiso 1 1 calc R U . . .
C60 C 1.3133(4) 0.9287(3) -0.1277(2) 0.0669(19) Uani 1 1 d . . . . .
H60A H 1.280120 0.901894 -0.148131 0.080 Uiso 1 1 calc R U . . .
H60B H 1.352666 0.945409 -0.146753 0.080 Uiso 1 1 calc R U . . .
C61 C 1.2572(4) 0.9725(3) -0.1139(2) 0.0615(17) Uani 1 1 d . . . . .
H61A H 1.288799 0.998950 -0.092356 0.074 Uiso 1 1 calc R U . . .
H61B H 1.231691 0.992362 -0.142499 0.074 Uiso 1 1 calc R U . . .
C62 C 1.1420(4) 0.9871(2) -0.0755(2) 0.0522(14) Uani 1 1 d . . . . .
H62A H 1.125661 1.013667 -0.101240 0.063 Uiso 1 1 calc R U . . .
H62B H 1.170704 1.007070 -0.047921 0.063 Uiso 1 1 calc R U . . .
C63 C 1.0684(4) 0.9602(2) -0.0623(2) 0.0532(14) Uani 1 1 d . . . . .
H63A H 1.027847 0.988090 -0.055807 0.064 Uiso 1 1 calc R U . . .
H63B H 1.042837 0.937014 -0.088717 0.064 Uiso 1 1 calc R U . . .
C64 C 1.0242(3) 0.8972(3) -0.0089(2) 0.0544(15) Uani 1 1 d . . . . .
H64A H 1.008777 0.868466 -0.032842 0.065 Uiso 1 1 calc R U . . .
H64B H 0.976203 0.921440 -0.008198 0.065 Uiso 1 1 calc R U . . .
C65 C 1.0476(4) 0.8719(3) 0.0386(2) 0.0540(15) Uani 1 1 d . . . . .
H65A H 1.065904 0.900843 0.061899 0.065 Uiso 1 1 calc R U . . .
H65B H 0.998900 0.854039 0.048539 0.065 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'
Cu Cu 0.3201 1.2651 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ge3 Ge1 Ge2 59.868(18) . . ?
Ge4 Ge1 Ge2 55.374(19) . . ?
Ge4 Ge1 Ge3 97.76(2) . . ?
Ge4 Ge1 Ge6 89.49(2) . . ?
Ge6 Ge1 Ge2 97.85(2) . . ?
Ge6 Ge1 Ge3 55.577(19) . . ?
Cu1 Ge1 Ge2 54.03(2) . . ?
Cu1 Ge1 Ge3 55.15(2) . . ?
Cu1 Ge1 Ge4 108.38(3) . . ?
Cu1 Ge1 Ge6 109.96(3) . . ?
Ge3 Ge2 Ge1 60.023(19) . . ?
Ge4 Ge2 Ge1 55.385(18) . . ?
Ge4 Ge2 Ge3 97.89(2) . . ?
Ge5 Ge2 Ge1 98.18(2) . . ?
Ge5 Ge2 Ge3 55.709(19) . . ?
Ge5 Ge2 Ge4 89.70(2) . . ?
Cu1 Ge2 Ge1 54.39(2) . . ?
Cu1 Ge2 Ge3 55.31(2) . . ?
Cu1 Ge2 Ge4 108.75(3) . . ?
Cu1 Ge2 Ge5 110.17(3) . . ?
Ge2 Ge3 Ge1 60.109(18) . . ?
Ge5 Ge3 Ge1 97.92(2) . . ?
Ge5 Ge3 Ge2 55.256(19) . . ?
Ge5 Ge3 Ge6 89.71(2) . . ?
Ge6 Ge3 Ge1 55.460(19) . . ?
Ge6 Ge3 Ge2 97.94(2) . . ?
Cu1 Ge3 Ge1 54.08(2) . . ?
Cu1 Ge3 Ge2 53.87(2) . . ?
Cu1 Ge3 Ge5 108.31(3) . . ?
Cu1 Ge3 Ge6 108.79(3) . . ?
Ge1 Ge4 Ge7 122.13(3) . . ?
Ge1 Ge4 Ge9 84.26(2) . . ?
Ge2 Ge4 Ge1 69.24(2) . . ?
Ge2 Ge4 Ge7 83.60(2) . . ?
Ge2 Ge4 Ge9 121.91(3) . . ?
Ge7 Ge4 Ge9 68.08(2) . . ?
Si1 Ge4 Ge1 119.35(4) . . ?
Si1 Ge4 Ge2 116.07(4) . . ?
Si1 Ge4 Ge7 118.44(4) . . ?
Si1 Ge4 Ge9 121.98(4) . . ?
Ge2 Ge5 Ge3 69.03(2) . . ?
Ge2 Ge5 Ge7 83.70(2) . . ?
Ge2 Ge5 Ge8 121.31(3) . . ?
Ge3 Ge5 Ge7 121.74(2) . . ?
Ge3 Ge5 Ge8 83.58(2) . . ?
Ge8 Ge5 Ge7 67.99(2) . . ?
Si5 Ge5 Ge2 123.60(4) . . ?
Si5 Ge5 Ge3 117.74(4) . . ?
Si5 Ge5 Ge7 120.26(4) . . ?
Si5 Ge5 Ge8 115.06(4) . . ?
Ge1 Ge6 Ge3 68.96(2) . . ?
Ge1 Ge6 Ge8 121.25(3) . . ?
Ge1 Ge6 Ge9 83.90(2) . . ?
Ge3 Ge6 Ge9 121.40(3) . . ?
Ge8 Ge6 Ge3 83.57(2) . . ?
Ge8 Ge6 Ge9 67.50(2) . . ?
Si9 Ge6 Ge1 119.12(4) . . ?
Si9 Ge6 Ge3 121.12(4) . . ?
Si9 Ge6 Ge8 119.57(4) . . ?
Si9 Ge6 Ge9 117.48(4) . . ?
Ge4 Ge7 Ge5 89.09(2) . . ?
Ge4 Ge7 Ge8 97.63(2) . . ?
Ge4 Ge7 Ge9 55.967(19) . . ?
Ge5 Ge7 Ge8 55.959(19) . . ?
Ge5 Ge7 Ge9 98.28(2) . . ?
Ge8 Ge7 Ge9 59.685(18) . . ?
Cu2 Ge7 Ge4 110.24(3) . . ?
Cu2 Ge7 Ge5 110.00(3) . . ?
Cu2 Ge7 Ge8 55.13(2) . . ?
Cu2 Ge7 Ge9 55.171(19) . . ?
Ge5 Ge8 Ge7 56.047(19) . . ?
Ge5 Ge8 Ge9 98.73(2) . . ?
Ge6 Ge8 Ge5 89.72(2) . . ?
Ge6 Ge8 Ge7 98.81(2) . . ?
Ge6 Ge8 Ge9 56.514(18) . . ?
Ge9 Ge8 Ge7 60.215(18) . . ?
Cu2 Ge8 Ge5 109.90(3) . . ?
Cu2 Ge8 Ge6 110.92(3) . . ?
Cu2 Ge8 Ge7 54.94(2) . . ?
Cu2 Ge8 Ge9 55.34(2) . . ?
Ge4 Ge9 Ge6 88.87(2) . . ?
Ge4 Ge9 Ge7 55.958(18) . . ?
Ge4 Ge9 Ge8 97.93(2) . . ?
Ge6 Ge9 Ge7 98.35(2) . . ?
Ge6 Ge9 Ge8 55.985(19) . . ?
Ge8 Ge9 Ge7 60.100(18) . . ?
Cu2 Ge9 Ge4 109.93(3) . . ?
Cu2 Ge9 Ge6 110.28(3) . . ?
Cu2 Ge9 Ge7 54.86(2) . . ?
Cu2 Ge9 Ge8 55.21(2) . . ?
Ge1 Cu1 Ge3 70.77(2) . . ?
Ge2 Cu1 Ge1 71.58(2) . . ?
Ge2 Cu1 Ge3 70.82(2) . . ?
C1 Cu1 Ge1 116.64(14) . . ?
C1 Cu1 Ge2 116.09(15) . . ?
C1 Cu1 Ge3 170.72(13) . . ?
C2 Cu1 Ge1 148.83(14) . . ?
C2 Cu1 Ge2 105.32(14) . . ?
C2 Cu1 Ge3 138.88(14) . . ?
C2 Cu1 C1 35.4(2) . . ?
C3 Cu1 Ge1 163.64(15) . . ?
C3 Cu1 Ge2 124.72(15) . . ?
C3 Cu1 Ge3 111.19(14) . . ?
C3 Cu1 C1 60.06(18) . . ?
C3 Cu1 C2 36.18(19) . . ?
C3 Cu1 C5 61.19(18) . . ?
C4 Cu1 Ge1 126.46(14) . . ?
C4 Cu1 Ge2 161.88(14) . . ?
C4 Cu1 Ge3 111.12(14) . . ?
C4 Cu1 C1 60.3(2) . . ?
C4 Cu1 C2 60.7(2) . . ?
C4 Cu1 C3 37.2(2) . . ?
C4 Cu1 C5 36.84(19) . . ?
C5 Cu1 Ge1 106.16(13) . . ?
C5 Cu1 Ge2 148.72(16) . . ?
C5 Cu1 Ge3 139.24(16) . . ?
C5 Cu1 C1 35.6(2) . . ?
C5 Cu1 C2 59.9(2) . . ?
Ge7 Cu2 Ge8 69.94(2) . . ?
Ge7 Cu2 Ge9 69.97(2) . . ?
Ge8 Cu2 Ge9 69.45(2) . . ?
C11 Cu2 Ge7 164.34(14) . . ?
C11 Cu2 Ge8 124.35(14) . . ?
C11 Cu2 Ge9 107.30(13) . . ?
C11 Cu2 C12 36.08(18) . . ?
C11 Cu2 C13 60.94(18) . . ?
C12 Cu2 Ge7 129.21(13) . . ?
C12 Cu2 Ge8 160.34(13) . . ?
C12 Cu2 Ge9 110.17(13) . . ?
C13 Cu2 Ge7 110.48(13) . . ?
C13 Cu2 Ge8 150.75(13) . . ?
C13 Cu2 Ge9 139.38(13) . . ?
C13 Cu2 C12 36.37(18) . . ?
C14 Cu2 Ge7 121.38(14) . . ?
C14 Cu2 Ge8 116.62(14) . . ?
C14 Cu2 Ge9 168.02(13) . . ?
C14 Cu2 C11 60.72(18) . . ?
C14 Cu2 C12 60.39(18) . . ?
C14 Cu2 C13 36.63(19) . . ?
C14 Cu2 C15 36.27(19) . . ?
C15 Cu2 Ge7 153.67(14) . . ?
C15 Cu2 Ge8 105.04(14) . . ?
C15 Cu2 Ge9 133.90(14) . . ?
C15 Cu2 C11 36.44(19) . . ?
C15 Cu2 C12 60.25(18) . . ?
C15 Cu2 C13 60.89(18) . . ?
Si2 Si1 Ge4 109.78(7) . . ?
Si2 Si1 Si3 113.22(8) . . ?
Si3 Si1 Ge4 108.44(7) . . ?
Si4 Si1 Ge4 108.56(6) . . ?
Si4 Si1 Si2 107.55(7) . . ?
Si4 Si1 Si3 109.20(8) . . ?
C21 Si2 Si1 110.5(2) . . ?
C21 Si2 C22 109.4(3) . . ?
C21 Si2 C23 107.0(3) . . ?
C22 Si2 Si1 109.0(2) . . ?
C23 Si2 Si1 112.0(2) . . ?
C23 Si2 C22 108.9(3) . . ?
C24 Si3 Si1 112.3(2) . . ?
C24 Si3 C26 106.1(4) . . ?
C25 Si3 Si1 108.7(2) . . ?
C25 Si3 C24 109.3(4) . . ?
C25 Si3 C26 109.8(5) . . ?
C26 Si3 Si1 110.6(3) . . ?
C27 Si4 Si1 109.3(2) . . ?
C27 Si4 C29 109.0(3) . . ?
C28 Si4 Si1 111.17(19) . . ?
C28 Si4 C27 109.3(3) . . ?
C28 Si4 C29 108.6(3) . . ?
C29 Si4 Si1 109.59(19) . . ?
Si6 Si5 Ge5 110.03(7) . . ?
Si6 Si5 Si7 109.96(8) . . ?
Si6 Si5 Si8 112.17(8) . . ?
Si7 Si5 Ge5 110.39(7) . . ?
Si8 Si5 Ge5 106.07(7) . . ?
Si8 Si5 Si7 108.14(8) . . ?
C30 Si6 Si5 109.1(3) . . ?
C30 Si6 C31 111.3(5) . . ?
C31 Si6 Si5 109.8(3) . . ?
C32 Si6 Si5 112.5(2) . . ?
C32 Si6 C30 108.0(4) . . ?
C32 Si6 C31 106.2(4) . . ?
C33 Si7 Si5 111.9(2) . . ?
C33 Si7 C34 108.2(4) . . ?
C33 Si7 C35 109.4(3) . . ?
C34 Si7 Si5 110.6(2) . . ?
C34 Si7 C35 107.9(3) . . ?
C35 Si7 Si5 108.7(2) . . ?
C36 Si8 Si5 110.0(3) . . ?
C36 Si8 C37 108.4(4) . . ?
C37 Si8 Si5 111.1(2) . . ?
C38 Si8 Si5 110.7(2) . . ?
C38 Si8 C36 108.2(3) . . ?
C38 Si8 C37 108.5(3) . . ?
Si10 Si9 Ge6 109.79(7) . . ?
Si10 Si9 Si12 107.81(8) . . ?
Si11 Si9 Ge6 110.34(7) . . ?
Si11 Si9 Si10 108.31(9) . . ?
Si11 Si9 Si12 113.36(9) . . ?
Si12 Si9 Ge6 107.18(7) . . ?
C39 Si10 Si9 108.9(2) . . ?
C39 Si10 C40 109.8(3) . . ?
C39 Si10 C41 108.8(3) . . ?
C40 Si10 Si9 111.9(2) . . ?
C40 Si10 C41 107.1(3) . . ?
C41 Si10 Si9 110.3(2) . . ?
C42 Si11 Si9 109.0(3) . . ?
C42 Si11 C43 109.8(6) . . ?
C42 Si11 C44 108.0(6) . . ?
C43 Si11 Si9 111.1(3) . . ?
C43 Si11 C44 107.8(4) . . ?
C44 Si11 Si9 111.2(3) . . ?
C45 Si12 Si9 110.7(2) . . ?
C45 Si12 C46 107.5(3) . . ?
C46 Si12 Si9 111.8(3) . . ?
C47 Si12 Si9 109.4(2) . . ?
C47 Si12 C45 109.5(3) . . ?
C47 Si12 C46 107.8(4) . . ?
C2 C1 Cu1 71.8(3) . . ?
C2 C1 C7 125.0(6) . . ?
C5 C1 Cu1 70.1(3) . . ?
C5 C1 C2 108.6(5) . . ?
C5 C1 C7 126.1(6) . . ?
C7 C1 Cu1 128.1(4) . . ?
C1 C2 Cu1 72.8(3) . . ?
C1 C2 C3 107.9(5) . . ?
C1 C2 C8 125.2(5) . . ?
C3 C2 Cu1 69.0(3) . . ?
C3 C2 C8 126.9(5) . . ?
C8 C2 Cu1 125.5(4) . . ?
C2 C3 Cu1 74.8(3) . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 C9 126.8(5) . . ?
C4 C3 Cu1 70.2(3) . . ?
C4 C3 C9 125.3(5) . . ?
C9 C3 Cu1 124.5(4) . . ?
C3 C4 Cu1 72.6(3) . . ?
C3 C4 C10 124.8(5) . . ?
C5 C4 Cu1 74.0(3) . . ?
C5 C4 C3 108.1(5) . . ?
C5 C4 C10 126.8(5) . . ?
C10 C4 Cu1 123.8(4) . . ?
C1 C5 Cu1 74.3(3) . . ?
C1 C5 C4 107.7(5) . . ?
C1 C5 C6 126.4(5) . . ?
C4 C5 Cu1 69.1(3) . . ?
C4 C5 C6 125.8(6) . . ?
C6 C5 Cu1 124.8(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Cu2 72.5(3) . . ?
C12 C11 C15 107.5(5) . . ?
C12 C11 C17 125.4(5) . . ?
C15 C11 Cu2 71.3(3) . . ?
C15 C11 C17 127.0(5) . . ?
C17 C11 Cu2 123.8(3) . . ?
C11 C12 Cu2 71.5(3) . . ?
C11 C12 C13 108.9(4) . . ?
C11 C12 C18 125.3(5) . . ?
C13 C12 Cu2 71.5(3) . . ?
C13 C12 C18 125.8(5) . . ?
C18 C12 Cu2 124.9(3) . . ?
C12 C13 Cu2 72.2(3) . . ?
C12 C13 C19 127.4(5) . . ?
C14 C13 Cu2 70.8(3) . . ?
C14 C13 C12 106.6(4) . . ?
C14 C13 C19 125.8(5) . . ?
C19 C13 Cu2 126.3(3) . . ?
C13 C14 Cu2 72.5(3) . . ?
C13 C14 C20 125.2(5) . . ?
C15 C14 Cu2 72.1(3) . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 C20 125.8(5) . . ?
C20 C14 Cu2 126.6(4) . . ?
C11 C15 Cu2 72.2(3) . . ?
C11 C15 C16 126.2(5) . . ?
C14 C15 Cu2 71.6(3) . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 C16 125.4(5) . . ?
C16 C15 Cu2 125.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
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 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7 C34 H34A 109.5 . . ?
Si7 C34 H34B 109.5 . . ?
Si7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si10 C40 H40A 109.5 . . ?
Si10 C40 H40B 109.5 . . ?
Si10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si10 C41 H41A 109.5 . . ?
Si10 C41 H41B 109.5 . . ?
Si10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si11 C42 H42A 109.5 . . ?
Si11 C42 H42B 109.5 . . ?
Si11 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si11 C43 H43A 109.5 . . ?
Si11 C43 H43B 109.5 . . ?
Si11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si11 C44 H44A 109.5 . . ?
Si11 C44 H44B 109.5 . . ?
Si11 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si12 C45 H45A 109.5 . . ?
Si12 C45 H45B 109.5 . . ?
Si12 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si12 C46 H46A 109.5 . . ?
Si12 C46 H46B 109.5 . . ?
Si12 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si12 C47 H47A 109.5 . . ?
Si12 C47 H47B 109.5 . . ?
Si12 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 K1 O4 121.26(12) . . ?
O1 K1 O6 140.72(13) . . ?
O1 K1 N1 120.20(13) . . ?
O1 K1 N2 60.28(15) . . ?
O2 K1 O1 59.66(13) . . ?
O2 K1 O3 137.50(12) . . ?
O2 K1 O4 97.79(11) . . ?
O2 K1 O6 101.07(11) . . ?
O2 K1 N1 61.03(12) . . ?
O2 K1 N2 119.31(14) . . ?
O3 K1 O1 98.37(13) . . ?
O3 K1 O4 60.87(11) . . ?
O3 K1 O6 115.58(12) . . ?
O3 K1 N1 120.62(12) . . ?
O3 K1 N2 59.90(13) . . ?
O4 K1 O6 93.50(11) . . ?
O4 K1 N1 60.74(11) . . ?
O4 K1 N2 119.94(13) . . ?
O5 K1 O1 100.56(13) . . ?
O5 K1 O2 124.27(11) . . ?
O5 K1 O3 93.62(11) . . ?
O5 K1 O4 132.36(12) . . ?
O5 K1 O6 60.10(11) . . ?
O5 K1 N1 118.27(12) . . ?
O5 K1 N2 60.70(13) . . ?
O6 K1 N1 58.99(11) . . ?
O6 K1 N2 120.01(13) . . ?
N2 K1 N1 178.96(14) . . ?
C49 O1 K1 117.7(4) . . ?
C50 O1 K1 114.9(4) . . ?
C50 O1 C49 112.0(5) . . ?
C51 O2 K1 116.4(4) . . ?
C51 O2 C52 112.1(4) . . ?
C52 O2 K1 116.5(3) . . ?
C55 O3 K1 118.0(4) . . ?
C56 O3 K1 114.6(3) . . ?
C56 O3 C55 112.0(4) . . ?
C57 O4 K1 109.7(3) . . ?
C57 O4 C58 109.7(4) . . ?
C58 O4 K1 115.0(3) . . ?
C61 O5 K1 119.6(3) . . ?
C62 O5 K1 113.1(3) . . ?
C62 O5 C61 111.3(4) . . ?
C63 O6 K1 113.5(3) . . ?
C64 O6 K1 114.4(3) . . ?
C64 O6 C63 111.9(4) . . ?
C53 N1 K1 107.6(3) . . ?
C59 N1 K1 107.7(3) . . ?
C59 N1 C53 111.2(4) . . ?
C59 N1 C65 110.0(5) . . ?
C65 N1 K1 112.0(3) . . ?
C65 N1 C53 108.3(5) . . ?
C48 N2 K1 109.1(4) . . ?
C48 N2 C54 109.8(6) . . ?
C48 N2 C60 110.9(5) . . ?
C54 N2 K1 109.4(4) . . ?
C60 N2 K1 107.0(3) . . ?
C60 N2 C54 110.6(5) . . ?
N2 C48 H48A 108.6 . . ?
N2 C48 H48B 108.6 . . ?
N2 C48 C49 114.9(6) . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
O1 C49 C48 108.5(6) . . ?
O1 C49 H49A 110.0 . . ?
O1 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O1 C50 H50A 109.7 . . ?
O1 C50 H50B 109.7 . . ?
O1 C50 C51 109.7(5) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
O2 C51 C50 109.2(5) . . ?
O2 C51 H51A 109.8 . . ?
O2 C51 H51B 109.8 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O2 C52 H52A 109.7 . . ?
O2 C52 H52B 109.7 . . ?
O2 C52 C53 109.6(5) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
N1 C53 C52 113.1(5) . . ?
N1 C53 H53A 109.0 . . ?
N1 C53 H53B 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
N2 C54 H54A 109.2 . . ?
N2 C54 H54B 109.2 . . ?
N2 C54 C55 112.2(6) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
O3 C55 C54 107.3(5) . . ?
O3 C55 H55A 110.3 . . ?
O3 C55 H55B 110.3 . . ?
C54 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
O3 C56 H56A 109.9 . . ?
O3 C56 H56B 109.9 . . ?
O3 C56 C57 109.0(4) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
O4 C57 C56 110.3(5) . . ?
O4 C57 H57A 109.6 . . ?
O4 C57 H57B 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O4 C58 H58A 109.9 . . ?
O4 C58 H58B 109.9 . . ?
O4 C58 C59 109.0(5) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
N1 C59 C58 113.1(5) . . ?
N1 C59 H59A 109.0 . . ?
N1 C59 H59B 109.0 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
N2 C60 H60A 108.6 . . ?
N2 C60 H60B 108.6 . . ?
N2 C60 C61 114.5(6) . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
O5 C61 C60 108.5(5) . . ?
O5 C61 H61A 110.0 . . ?
O5 C61 H61B 110.0 . . ?
C60 C61 H61A 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
O5 C62 H62A 109.7 . . ?
O5 C62 H62B 109.7 . . ?
O5 C62 C63 109.9(5) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
O6 C63 C62 109.2(5) . . ?
O6 C63 H63A 109.8 . . ?
O6 C63 H63B 109.8 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
O6 C64 H64A 109.8 . . ?
O6 C64 H64B 109.8 . . ?
O6 C64 C65 109.4(5) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
N1 C65 C64 112.4(5) . . ?
N1 C65 H65A 109.1 . . ?
N1 C65 H65B 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
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
Ge1 Ge2 2.8794(8) . ?
Ge1 Ge3 2.8770(7) . ?
Ge1 Ge4 2.5343(7) . ?
Ge1 Ge6 2.5391(7) . ?
Ge1 Cu1 2.4675(8) . ?
Ge2 Ge3 2.8724(8) . ?
Ge2 Ge4 2.5339(7) . ?
Ge2 Ge5 2.5276(7) . ?
Ge2 Cu1 2.4564(8) . ?
Ge3 Ge5 2.5414(7) . ?
Ge3 Ge6 2.5427(7) . ?
Ge3 Cu1 2.5007(8) . ?
Ge4 Ge7 2.5438(7) . ?
Ge4 Ge9 2.5441(7) . ?
Ge4 Si1 2.3858(14) . ?
Ge5 Ge7 2.5450(7) . ?
Ge5 Ge8 2.5424(8) . ?
Ge5 Si5 2.3865(14) . ?
Ge6 Ge8 2.5415(7) . ?
Ge6 Ge9 2.5572(7) . ?
Ge6 Si9 2.3932(15) . ?
Ge7 Ge8 2.8446(7) . ?
Ge7 Ge9 2.8479(7) . ?
Ge7 Cu2 2.4789(8) . ?
Ge8 Ge9 2.8327(7) . ?
Ge8 Cu2 2.4846(8) . ?
Ge9 Cu2 2.4883(7) . ?
Cu1 C1 2.328(5) . ?
Cu1 C2 2.315(5) . ?
Cu1 C3 2.241(5) . ?
Cu1 C4 2.210(5) . ?
Cu1 C5 2.275(5) . ?
Cu2 C11 2.273(5) . ?
Cu2 C12 2.286(5) . ?
Cu2 C13 2.277(5) . ?
Cu2 C14 2.255(5) . ?
Cu2 C15 2.261(5) . ?
Si1 Si2 2.3430(19) . ?
Si1 Si3 2.351(2) . ?
Si1 Si4 2.3358(19) . ?
Si2 C21 1.850(6) . ?
Si2 C22 1.890(6) . ?
Si2 C23 1.863(7) . ?
Si3 C24 1.866(7) . ?
Si3 C25 1.852(7) . ?
Si3 C26 1.868(8) . ?
Si4 C27 1.881(6) . ?
Si4 C28 1.874(6) . ?
Si4 C29 1.888(6) . ?
Si5 Si6 2.336(2) . ?
Si5 Si7 2.349(2) . ?
Si5 Si8 2.344(2) . ?
Si6 C30 1.865(9) . ?
Si6 C31 1.890(8) . ?
Si6 C32 1.850(7) . ?
Si7 C33 1.841(7) . ?
Si7 C34 1.864(7) . ?
Si7 C35 1.866(7) . ?
Si8 C36 1.876(7) . ?
Si8 C37 1.878(7) . ?
Si8 C38 1.863(6) . ?
Si9 Si10 2.343(2) . ?
Si9 Si11 2.342(2) . ?
Si9 Si12 2.353(2) . ?
Si10 C39 1.864(6) . ?
Si10 C40 1.868(6) . ?
Si10 C41 1.869(6) . ?
Si11 C42 1.823(11) . ?
Si11 C43 1.860(8) . ?
Si11 C44 1.866(8) . ?
Si12 C45 1.876(6) . ?
Si12 C46 1.877(7) . ?
Si12 C47 1.874(6) . ?
C1 C2 1.414(8) . ?
C1 C5 1.408(9) . ?
C1 C7 1.507(8) . ?
C2 C3 1.416(8) . ?
C2 C8 1.500(9) . ?
C3 C4 1.420(8) . ?
C3 C9 1.506(7) . ?
C4 C5 1.419(7) . ?
C4 C10 1.514(8) . ?
C5 C6 1.503(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.412(7) . ?
C11 C15 1.418(7) . ?
C11 C17 1.490(7) . ?
C12 C13 1.425(7) . ?
C12 C18 1.508(7) . ?
C13 C14 1.424(7) . ?
C13 C19 1.487(8) . ?
C14 C15 1.406(8) . ?
C14 C20 1.518(7) . ?
C15 C16 1.517(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
K1 O1 2.828(4) . ?
K1 O2 2.802(4) . ?
K1 O3 2.815(4) . ?
K1 O4 2.832(4) . ?
K1 O5 2.795(4) . ?
K1 O6 2.877(4) . ?
K1 N1 3.024(5) . ?
K1 N2 2.998(5) . ?
O1 C49 1.449(8) . ?
O1 C50 1.404(8) . ?
O2 C51 1.414(7) . ?
O2 C52 1.424(7) . ?
O3 C55 1.411(7) . ?
O3 C56 1.403(7) . ?
O4 C57 1.413(6) . ?
O4 C58 1.417(7) . ?
O5 C61 1.425(7) . ?
O5 C62 1.417(7) . ?
O6 C63 1.425(6) . ?
O6 C64 1.417(7) . ?
N1 C53 1.477(7) . ?
N1 C59 1.465(7) . ?
N1 C65 1.472(7) . ?
N2 C48 1.452(9) . ?
N2 C54 1.480(9) . ?
N2 C60 1.457(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.484(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.495(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.504(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.517(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.485(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.505(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.504(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.472(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.489(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
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
Cu1 C1 C2 C3 -60.4(3) . . . . ?
Cu1 C1 C2 C8 121.6(5) . . . . ?
Cu1 C1 C5 C4 61.4(3) . . . . ?
Cu1 C1 C5 C6 -121.9(5) . . . . ?
Cu1 C2 C3 C4 -63.0(3) . . . . ?
Cu1 C2 C3 C9 121.9(5) . . . . ?
Cu1 C3 C4 C5 -66.0(3) . . . . ?
Cu1 C3 C4 C10 119.5(5) . . . . ?
Cu1 C4 C5 C1 -64.8(4) . . . . ?
Cu1 C4 C5 C6 118.5(5) . . . . ?
Cu2 C11 C12 C13 62.0(3) . . . . ?
Cu2 C11 C12 C18 -120.1(5) . . . . ?
Cu2 C11 C15 C14 -63.0(3) . . . . ?
Cu2 C11 C15 C16 121.2(5) . . . . ?
Cu2 C12 C13 C14 62.9(3) . . . . ?
Cu2 C12 C13 C19 -122.4(5) . . . . ?
Cu2 C13 C14 C15 63.5(3) . . . . ?
Cu2 C13 C14 C20 -122.9(5) . . . . ?
Cu2 C14 C15 C11 63.4(3) . . . . ?
Cu2 C14 C15 C16 -120.7(5) . . . . ?
C1 C2 C3 Cu1 62.8(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C9 -175.2(5) . . . . ?
C2 C1 C5 Cu1 -61.8(4) . . . . ?
C2 C1 C5 C4 -0.4(6) . . . . ?
C2 C1 C5 C6 176.3(5) . . . . ?
C2 C3 C4 Cu1 66.0(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C10 -174.5(5) . . . . ?
C3 C4 C5 Cu1 65.1(3) . . . . ?
C3 C4 C5 C1 0.3(6) . . . . ?
C3 C4 C5 C6 -176.4(5) . . . . ?
C5 C1 C2 Cu1 60.7(4) . . . . ?
C5 C1 C2 C3 0.3(6) . . . . ?
C5 C1 C2 C8 -177.6(5) . . . . ?
C7 C1 C2 Cu1 -124.3(5) . . . . ?
C7 C1 C2 C3 175.3(5) . . . . ?
C7 C1 C2 C8 -2.6(9) . . . . ?
C7 C1 C5 Cu1 123.3(5) . . . . ?
C7 C1 C5 C4 -175.3(5) . . . . ?
C7 C1 C5 C6 1.4(9) . . . . ?
C8 C2 C3 Cu1 -119.3(5) . . . . ?
C8 C2 C3 C4 177.7(5) . . . . ?
C8 C2 C3 C9 2.7(9) . . . . ?
C9 C3 C4 Cu1 -118.9(5) . . . . ?
C9 C3 C4 C5 175.1(5) . . . . ?
C9 C3 C4 C10 0.6(8) . . . . ?
C10 C4 C5 Cu1 -120.6(5) . . . . ?
C10 C4 C5 C1 174.6(5) . . . . ?
C10 C4 C5 C6 -2.1(8) . . . . ?
C11 C12 C13 Cu2 -62.0(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C19 175.5(5) . . . . ?
C12 C11 C15 Cu2 63.9(3) . . . . ?
C12 C11 C15 C14 0.9(6) . . . . ?
C12 C11 C15 C16 -174.9(5) . . . . ?
C12 C13 C14 Cu2 -63.8(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C20 173.3(5) . . . . ?
C13 C14 C15 Cu2 -63.8(3) . . . . ?
C13 C14 C15 C11 -0.4(6) . . . . ?
C13 C14 C15 C16 175.5(5) . . . . ?
C15 C11 C12 Cu2 -63.1(3) . . . . ?
C15 C11 C12 C13 -1.1(6) . . . . ?
C15 C11 C12 C18 176.8(5) . . . . ?
C17 C11 C12 Cu2 119.4(5) . . . . ?
C17 C11 C12 C13 -178.6(5) . . . . ?
C17 C11 C12 C18 -0.7(8) . . . . ?
C17 C11 C15 Cu2 -118.7(5) . . . . ?
C17 C11 C15 C14 178.4(5) . . . . ?
C17 C11 C15 C16 2.5(8) . . . . ?
C18 C12 C13 Cu2 120.1(5) . . . . ?
C18 C12 C13 C14 -177.0(5) . . . . ?
C18 C12 C13 C19 -2.4(8) . . . . ?
C19 C13 C14 Cu2 121.5(5) . . . . ?
C19 C13 C14 C15 -175.1(5) . . . . ?
C19 C13 C14 C20 -1.5(8) . . . . ?
C20 C14 C15 Cu2 122.7(5) . . . . ?
C20 C14 C15 C11 -173.9(5) . . . . ?
C20 C14 C15 C16 2.0(8) . . . . ?
K1 O1 C49 C48 47.5(7) . . . . ?
K1 O1 C50 C51 -48.4(6) . . . . ?
K1 O2 C51 C50 -46.2(6) . . . . ?
K1 O2 C52 C53 51.9(5) . . . . ?
K1 O3 C55 C54 53.5(7) . . . . ?
K1 O3 C56 C57 -44.3(5) . . . . ?
K1 O4 C57 C56 -55.7(5) . . . . ?
K1 O4 C58 C59 54.3(5) . . . . ?
K1 O5 C61 C60 43.0(6) . . . . ?
K1 O5 C62 C63 -55.3(5) . . . . ?
K1 O6 C63 C62 -43.7(6) . . . . ?
K1 O6 C64 C65 58.9(5) . . . . ?
K1 N1 C53 C52 44.6(5) . . . . ?
K1 N1 C59 C58 44.9(6) . . . . ?
K1 N1 C65 C64 36.9(6) . . . . ?
K1 N2 C48 C49 46.2(7) . . . . ?
K1 N2 C54 C55 44.8(7) . . . . ?
K1 N2 C60 C61 50.0(6) . . . . ?
O1 C50 C51 O2 62.9(7) . . . . ?
O2 C52 C53 N1 -67.0(6) . . . . ?
O3 C56 C57 O4 69.3(6) . . . . ?
O4 C58 C59 N1 -69.3(6) . . . . ?
O5 C62 C63 O6 67.2(6) . . . . ?
O6 C64 C65 N1 -64.9(7) . . . . ?
N2 C48 C49 O1 -64.3(8) . . . . ?
N2 C54 C55 O3 -66.4(8) . . . . ?
N2 C60 C61 O5 -64.4(7) . . . . ?
C48 N2 C54 C55 -74.9(7) . . . . ?
C48 N2 C60 C61 168.8(5) . . . . ?
C49 O1 C50 C51 174.0(6) . . . . ?
C50 O1 C49 C48 -176.1(6) . . . . ?
C51 O2 C52 C53 -170.4(5) . . . . ?
C52 O2 C51 C50 176.1(5) . . . . ?
C53 N1 C59 C58 162.6(5) . . . . ?
C53 N1 C65 C64 -81.7(6) . . . . ?
C54 N2 C48 C49 166.2(6) . . . . ?
C54 N2 C60 C61 -69.1(7) . . . . ?
C55 O3 C56 C57 177.9(5) . . . . ?
C56 O3 C55 C54 -170.2(6) . . . . ?
C57 O4 C58 C59 178.6(4) . . . . ?
C58 O4 C57 C56 177.0(5) . . . . ?
C59 N1 C53 C52 -73.1(6) . . . . ?
C59 N1 C65 C64 156.7(5) . . . . ?
C60 N2 C48 C49 -71.3(7) . . . . ?
C60 N2 C54 C55 162.4(6) . . . . ?
C61 O5 C62 C63 166.7(5) . . . . ?
C62 O5 C61 C60 177.9(5) . . . . ?
C63 O6 C64 C65 -170.2(5) . . . . ?
C64 O6 C63 C62 -175.1(5) . . . . ?
C65 N1 C53 C52 165.9(5) . . . . ?
C65 N1 C59 C58 -77.5(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.216 0.000 0.500 1188.0 24.9 '0.625 C4H8O1'
2 -0.196 0.500 0.000 1188.0 24.9 '0.625 C4H8O1'
3 0.320 0.067 0.980 32.3 0.0 ?
4 0.320 0.433 0.480 32.3 0.0 ?
5 0.680 0.567 0.520 32.3 0.0 ?
6 0.680 0.933 0.020 32.3 0.0 ?
