# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_LGeCS2SiTMS3_UV_0m
_database_code_depnum_ccdc_archive 'CCDC 2339965'
loop_
_audit_author_name
_audit_author_address
'Ajithkumar V S'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-21
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H50 Ge N2 S2 Si4'
_chemical_formula_sum            'C25 H50 Ge N2 S2 Si4'
_chemical_formula_weight         627.74
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
Ge Ge 0.1547 1.8001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.8098(14)
_cell_length_b                   23.143(4)
_cell_length_c                   24.199(3)
_cell_angle_alpha                87.922(5)
_cell_angle_beta                 79.937(4)
_cell_angle_gamma                79.857(5)
_cell_volume                     5324.7(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.0991
_exptl_absorpt_correction_T_min  0.0645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123414
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                39932
_reflns_number_total             49867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.768
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 13991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.116(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1952
_refine_ls_number_reflns         49867
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+12.0256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70463
 0.29537
2. Restrained distances
 C51-Ge3
 2.45 with sigma of 0.02
 Si20-C125
 1.85 with sigma of 0.02
 Si20-C12'
 1.85 with sigma of 0.02
 Si24-C148
 1.85 with sigma of 0.02
 Si24-C149
 1.85 with sigma of 0.02
 Si24-C150
 1.85 with sigma of 0.02
 Si24-C151
 1.85 with sigma of 0.02
 Si24-C153
 1.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S5) \\sim Ueq, Uanis(S6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S11) \\sim Ueq, Uanis(S12) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C58) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C140) \\sim Ueq, Uanis(C138) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C125) \\sim Ueq, Uanis(C12') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C148) \\sim Ueq, Uanis(C151) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C150) \\sim Ueq, Uanis(C153) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: C125(0.7) H12S(0.7) H12T(0.7) H12U(0.7) C12'(0.3) H12V(0.3)
 H12W(0.3) H12X(0.3) C148(0.35) H113(0.35) H114(0.35) H115(0.35) C150(0.35)
 H15D(0.35) H15E(0.35) H15F(0.35) C151(0.65) H15G(0.65) H15H(0.65) H15I(0.65)
 C153(0.65) H15J(0.65) H15K(0.65) H15L(0.65)
5.a Me refined with riding coordinates:
 C125(H12S,H12T,H12U), C12'(H12V,H12W,H12X), C148(H113,H114,H115), C150(H15D,
 H15E,H15F), C151(H15G,H15H,H15I), C153(H15J,H15K,H15L)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), 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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,
 H99C), C100(H10D,H10E,H10F), C109(H10G,H10H,H10I), C110(H11G,H11H,H11I),
 C111(H11D,H11E,H11F), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,
 H11Q,H11R), C117(H11S,H11T,H11U), C118(H11V,H11W,H11X), C119(H11Y,H11Z,H11'),
 C120(H12D,H12E,H12F), C121(H12G,H12H,H12I), C122(H12J,H12K,H12L), C123(H12M,
 H12N,H12O), C124(H12P,H12Q,H12R), C134(H13D,H13E,H13F), C135(H13G,H13H,H13I),
 C136(H13J,H13K,H13L), C138(H13M,H13N,H13O), C139(H13P,H13Q,H13R), C140(H14D,
 H14E,H14F), C142(H14G,H14H,H14I), C143(H14J,H14K,H14L), C144(H14M,H14N,H14O),
 C145(H14P,H14Q,H14R), C146(H14S,H14T,H14U), C147(H14V,H14W,H14X), C149(H110,
 H111,H112)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Method'
_atom_sites_solution_secondary   'Difference Fourier'
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 0.96414(16) 0.15039(7) 0.81133(7) 0.0227(3) Uani 1 1 d . . . . .
S1 S 1.0786(4) 0.2543(2) 0.7436(2) 0.0336(9) Uani 1 1 d . . . . .
S2 S 0.7685(4) 0.26360(16) 0.76116(16) 0.0213(7) Uani 1 1 d . . . . .
Si1 Si 0.7959(4) 0.34628(18) 0.71578(16) 0.0189(7) Uani 1 1 d . . . . .
Si2 Si 0.8694(5) 0.4082(2) 0.77605(18) 0.0261(9) Uani 1 1 d . . . . .
Si3 Si 0.9237(4) 0.3306(2) 0.62325(17) 0.0234(8) Uani 1 1 d . . . . .
Si4 Si 0.5547(4) 0.3781(2) 0.71274(17) 0.0266(9) Uani 1 1 d . . . . .
N1 N 0.7679(12) 0.1503(5) 0.8379(5) 0.017(2) Uani 1 1 d . U . . .
N2 N 0.8639(14) 0.1087(6) 0.7633(6) 0.028(3) Uani 1 1 d . U . . .
C1 C 0.7455(14) 0.1174(6) 0.7997(6) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.6135(15) 0.0943(7) 0.7960(6) 0.021(3) Uani 1 1 d . . . . .
C3 C 0.5092(17) 0.1321(8) 0.7745(6) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.523632 0.169622 0.759934 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3785(16) 0.1121(9) 0.7751(7) 0.034(4) Uani 1 1 d . . . . .
H4 H 0.304840 0.137081 0.760750 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3571(18) 0.0568(9) 0.7963(7) 0.035(4) Uani 1 1 d . . . . .
H5 H 0.269028 0.044587 0.797943 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4693(18) 0.0202(9) 0.8149(8) 0.036(4) Uani 1 1 d . . . . .
H6 H 0.459324 -0.018721 0.826583 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5942(17) 0.0391(7) 0.8167(7) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.666612 0.014434 0.832122 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8968(18) 0.0829(8) 0.7072(7) 0.029(4) Uani 1 1 d . . . . .
C9 C 1.0456(18) 0.0938(8) 0.6828(8) 0.036(4) Uani 1 1 d . . . . .
H9A H 1.081172 0.070903 0.648446 0.053 Uiso 1 1 calc R U . . .
H9B H 1.107762 0.081824 0.710321 0.053 Uiso 1 1 calc R U . . .
H9C H 1.042747 0.135652 0.674148 0.053 Uiso 1 1 calc R U . . .
C10 C 0.796(2) 0.1097(10) 0.6666(7) 0.044(5) Uani 1 1 d . . . . .
H10A H 0.781215 0.152612 0.668436 0.066 Uiso 1 1 calc R U . . .
H10B H 0.705568 0.096285 0.677451 0.066 Uiso 1 1 calc R U . . .
H10C H 0.837298 0.097042 0.628154 0.066 Uiso 1 1 calc R U . . .
C11 C 0.886(3) 0.0164(8) 0.7089(9) 0.058(7) Uani 1 1 d . . . . .
H11A H 0.907046 0.001030 0.670533 0.087 Uiso 1 1 calc R U . . .
H11B H 0.790923 0.011397 0.726205 0.087 Uiso 1 1 calc R U . . .
H11C H 0.953949 -0.005074 0.730878 0.087 Uiso 1 1 calc R U . . .
C12 C 0.6731(15) 0.1645(7) 0.8971(6) 0.023(3) Uani 1 1 d . U . . .
C13 C 0.5201(14) 0.1893(8) 0.8937(6) 0.026(3) Uani 1 1 d . . . . .
H13A H 0.516134 0.221759 0.866539 0.039 Uiso 1 1 calc R U . . .
H13B H 0.470547 0.203647 0.930679 0.039 Uiso 1 1 calc R U . . .
H13C H 0.475284 0.158399 0.881633 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6794(17) 0.1106(7) 0.9358(7) 0.027(3) Uani 1 1 d . . . . .
H14A H 0.754673 0.079497 0.918851 0.041 Uiso 1 1 calc R U . . .
H14B H 0.589368 0.096615 0.941140 0.041 Uiso 1 1 calc R U . . .
H14C H 0.698347 0.121233 0.972250 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7423(17) 0.2088(7) 0.9233(6) 0.026(3) Uani 1 1 d . . . . .
H15A H 0.842035 0.192886 0.922408 0.039 Uiso 1 1 calc R U . . .
H15B H 0.695818 0.216184 0.962289 0.039 Uiso 1 1 calc R U . . .
H15C H 0.733122 0.245691 0.901953 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9361(16) 0.2276(7) 0.7694(6) 0.025(3) Uani 1 1 d . U . . .
C17 C 1.0604(13) 0.4124(6) 0.7607(6) 0.021(3) Uani 1 1 d . . . . .
H17A H 1.115638 0.372721 0.759635 0.031 Uiso 1 1 calc R U . . .
H17B H 1.083913 0.435091 0.790059 0.031 Uiso 1 1 calc R U . . .
H17C H 1.082064 0.431724 0.724263 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7672(17) 0.4836(8) 0.7725(7) 0.036(4) Uani 1 1 d . . . . .
H18A H 0.772739 0.496292 0.733249 0.055 Uiso 1 1 calc R U . . .
H18B H 0.806180 0.510612 0.793192 0.055 Uiso 1 1 calc R U . . .
H18C H 0.668710 0.483656 0.789330 0.055 Uiso 1 1 calc R U . . .
C19 C 0.827(2) 0.3781(9) 0.8504(8) 0.044(5) Uani 1 1 d . . . . .
H19A H 0.736659 0.363991 0.855086 0.066 Uiso 1 1 calc R U . . .
H19B H 0.820088 0.409222 0.877594 0.066 Uiso 1 1 calc R U . . .
H19C H 0.900985 0.345509 0.856707 0.066 Uiso 1 1 calc R U . . .
C20 C 1.1081(13) 0.3420(7) 0.6148(6) 0.024(3) Uani 1 1 d . U . . .
H20A H 1.153780 0.334691 0.575699 0.036 Uiso 1 1 calc R U . . .
H20B H 1.158183 0.314761 0.639474 0.036 Uiso 1 1 calc R U . . .
H20C H 1.110214 0.382438 0.624694 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8272(17) 0.3835(8) 0.5765(7) 0.036(4) Uani 1 1 d . U . . .
H21A H 0.818128 0.423627 0.590034 0.054 Uiso 1 1 calc R U . . .
H21B H 0.733462 0.374021 0.576992 0.054 Uiso 1 1 calc R U . . .
H21C H 0.879677 0.380439 0.538018 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9190(18) 0.2536(7) 0.6026(7) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.821677 0.246751 0.609985 0.047 Uiso 1 1 calc R U . . .
H22B H 0.975847 0.225753 0.624495 0.047 Uiso 1 1 calc R U . . .
H22C H 0.956915 0.248271 0.562531 0.047 Uiso 1 1 calc R U . . .
C23 C 0.515(2) 0.4493(9) 0.6764(8) 0.048(5) Uani 1 1 d . . . . .
H23A H 0.424328 0.452242 0.663596 0.072 Uiso 1 1 calc R U . . .
H23B H 0.588916 0.451971 0.643977 0.072 Uiso 1 1 calc R U . . .
H23C H 0.509897 0.481479 0.702312 0.072 Uiso 1 1 calc R U . . .
C24 C 0.488(2) 0.3213(9) 0.6773(9) 0.045(5) Uani 1 1 d . . . . .
H24A H 0.387098 0.333617 0.677167 0.067 Uiso 1 1 calc R U . . .
H24B H 0.503367 0.283850 0.697474 0.067 Uiso 1 1 calc R U . . .
H24C H 0.538063 0.316423 0.638536 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4562(17) 0.3865(11) 0.7862(7) 0.046(5) Uani 1 1 d . . . . .
H25A H 0.502586 0.409837 0.807790 0.069 Uiso 1 1 calc R U . . .
H25B H 0.454810 0.347715 0.803627 0.069 Uiso 1 1 calc R U . . .
H25C H 0.359653 0.406486 0.785699 0.069 Uiso 1 1 calc R U . . .
Ge2 Ge 1.35057(15) 0.13537(7) 1.09025(7) 0.0211(3) Uani 1 1 d . . . . .
S3 S 1.4322(4) 0.26041(19) 1.0731(2) 0.0340(9) Uani 1 1 d . . . . .
S4 S 1.1407(4) 0.25250(17) 1.05892(18) 0.0262(8) Uani 1 1 d . . . . .
Si5 Si 1.1283(4) 0.34610(18) 1.03865(16) 0.0191(8) Uani 1 1 d . . . . .
Si6 Si 1.1924(5) 0.4044(2) 1.10480(18) 0.0255(9) Uani 1 1 d . . . . .
Si7 Si 1.2433(5) 0.3532(2) 0.94559(18) 0.0255(9) Uani 1 1 d . . . . .
Si8 Si 0.8823(4) 0.3665(2) 1.04389(17) 0.0251(9) Uani 1 1 d . . . . .
N3 N 1.1833(13) 0.1137(6) 1.0669(5) 0.024(3) Uani 1 1 d . U . . .
N4 N 1.1869(13) 0.1369(6) 1.1506(5) 0.023(3) Uani 1 1 d . U . . .
C26 C 1.1133(16) 0.1208(7) 1.1154(6) 0.024(3) Uani 1 1 d . U . . .
C27 C 0.9628(15) 0.1055(7) 1.1334(6) 0.020(3) Uani 1 1 d . U . . .
C28 C 0.8518(19) 0.1490(8) 1.1233(7) 0.032(4) Uani 1 1 d . . . . .
H28 H 0.870235 0.186004 1.108645 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7145(18) 0.1385(8) 1.1344(7) 0.031(4) Uani 1 1 d . . . . .
H29 H 0.638914 0.167138 1.125848 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6899(18) 0.0825(9) 1.1595(8) 0.034(4) Uani 1 1 d . . . . .
H30 H 0.596837 0.074640 1.169172 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8040(19) 0.0404(8) 1.1692(8) 0.035(4) Uani 1 1 d . . . . .
H31 H 0.788682 0.003324 1.184791 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9386(16) 0.0523(8) 1.1564(7) 0.026(3) Uani 1 1 d . . . . .
H32 H 1.015496 0.023538 1.163443 0.032 Uiso 1 1 calc R U . . .
C33 C 1.1483(19) 0.1589(8) 1.2100(7) 0.033(4) Uani 1 1 d . . . . .
C34 C 1.037(2) 0.2143(9) 1.2146(7) 0.042(5) Uani 1 1 d . . . . .
H34A H 1.073679 0.244922 1.190301 0.063 Uiso 1 1 calc R U . . .
H34B H 1.014929 0.227762 1.253554 0.063 Uiso 1 1 calc R U . . .
H34C H 0.952424 0.205776 1.202810 0.063 Uiso 1 1 calc R U . . .
C35 C 1.090(2) 0.1110(9) 1.2514(7) 0.040(4) Uani 1 1 d . . . . .
H35A H 1.156308 0.073811 1.246192 0.060 Uiso 1 1 calc R U . . .
H35B H 0.998790 0.105315 1.243326 0.060 Uiso 1 1 calc R U . . .
H35C H 1.078942 0.124121 1.290180 0.060 Uiso 1 1 calc R U . . .
C36 C 1.2876(19) 0.1710(10) 1.2220(9) 0.044(5) Uani 1 1 d . . . . .
H36A H 1.358437 0.135268 1.215818 0.065 Uiso 1 1 calc R U . . .
H36B H 1.276051 0.183556 1.261039 0.065 Uiso 1 1 calc R U . . .
H36C H 1.318255 0.202178 1.196828 0.065 Uiso 1 1 calc R U . . .
C37 C 1.1599(15) 0.0860(7) 1.0144(6) 0.021(3) Uani 1 1 d . . . . .
C38 C 1.290(2) 0.0910(11) 0.9714(8) 0.046(5) Uani 1 1 d . . . . .
H38A H 1.294428 0.065566 0.939451 0.069 Uiso 1 1 calc R U . . .
H38B H 1.374128 0.078963 0.988631 0.069 Uiso 1 1 calc R U . . .
H38C H 1.285944 0.131808 0.958444 0.069 Uiso 1 1 calc R U . . .
C39 C 1.029(2) 0.1192(8) 0.9931(8) 0.040(5) Uani 1 1 d . . . . .
H39A H 1.028582 0.161511 0.994453 0.060 Uiso 1 1 calc R U . . .
H39B H 0.944678 0.109597 1.016923 0.060 Uiso 1 1 calc R U . . .
H39C H 1.031567 0.107646 0.954360 0.060 Uiso 1 1 calc R U . . .
C40 C 1.1496(19) 0.0230(7) 1.0255(7) 0.031(4) Uani 1 1 d . . . . .
H40A H 1.154097 0.003240 0.989923 0.047 Uiso 1 1 calc R U . . .
H40B H 1.060234 0.020170 1.049996 0.047 Uiso 1 1 calc R U . . .
H40C H 1.227665 0.004232 1.043844 0.047 Uiso 1 1 calc R U . . .
C41 C 1.3071(15) 0.2236(7) 1.0730(6) 0.021(3) Uani 1 1 d . . . . .
C42 C 1.4370(13) 0.3502(6) 0.9404(6) 0.020(3) Uani 1 1 d . . . . .
H42A H 1.477766 0.313738 0.957636 0.030 Uiso 1 1 calc R U . . .
H42B H 1.453924 0.383872 0.960095 0.030 Uiso 1 1 calc R U . . .
H42C H 1.480635 0.351524 0.900863 0.030 Uiso 1 1 calc R U . . .
C43 C 1.169(2) 0.4294(9) 0.9184(7) 0.041(4) Uani 1 1 d . . . . .
H43A H 1.219021 0.435378 0.880324 0.061 Uiso 1 1 calc R U . . .
H43B H 1.182771 0.459749 0.943185 0.061 Uiso 1 1 calc R U . . .
H43C H 1.068952 0.432014 0.917693 0.061 Uiso 1 1 calc R U . . .
C44 C 1.2043(19) 0.2938(11) 0.9048(8) 0.047(5) Uani 1 1 d . . . . .
H44A H 1.246809 0.297248 0.865346 0.071 Uiso 1 1 calc R U . . .
H44B H 1.102319 0.297055 0.907892 0.071 Uiso 1 1 calc R U . . .
H44C H 1.243201 0.255657 0.919690 0.071 Uiso 1 1 calc R U . . .
C45 C 0.8177(19) 0.4411(7) 1.0165(9) 0.041(5) Uani 1 1 d . . . . .
H45A H 0.816267 0.470729 1.044621 0.062 Uiso 1 1 calc R U . . .
H45B H 0.722556 0.442709 1.008508 0.062 Uiso 1 1 calc R U . . .
H45C H 0.880518 0.449028 0.981923 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8242(18) 0.3101(8) 1.0043(9) 0.038(4) Uani 1 1 d . . . . .
H46A H 0.854396 0.315577 0.963966 0.057 Uiso 1 1 calc R U . . .
H46B H 0.721530 0.314369 1.012643 0.057 Uiso 1 1 calc R U . . .
H46C H 0.866205 0.270832 1.015593 0.057 Uiso 1 1 calc R U . . .
C47 C 0.7976(17) 0.3611(11) 1.1195(6) 0.042(5) Uani 1 1 d . . . . .
H47A H 0.695160 0.367954 1.122193 0.063 Uiso 1 1 calc R U . . .
H47B H 0.824307 0.390738 1.141492 0.063 Uiso 1 1 calc R U . . .
H47C H 0.829126 0.321934 1.134081 0.063 Uiso 1 1 calc R U . . .
C48 C 1.3732(16) 0.4190(9) 1.0868(8) 0.037(4) Uani 1 1 d . . . . .
H48A H 1.389141 0.433962 1.048185 0.056 Uiso 1 1 calc R U . . .
H48B H 1.439655 0.382551 1.089916 0.056 Uiso 1 1 calc R U . . .
H48C H 1.387320 0.448228 1.112553 0.056 Uiso 1 1 calc R U . . .
C49 C 1.076(2) 0.4759(8) 1.1066(9) 0.044(5) Uani 1 1 d . . . . .
H49A H 1.071543 0.490018 1.068180 0.065 Uiso 1 1 calc R U . . .
H49B H 1.112257 0.504078 1.126885 0.065 Uiso 1 1 calc R U . . .
H49C H 0.981316 0.471783 1.125762 0.065 Uiso 1 1 calc R U . . .
C50 C 1.164(2) 0.3678(9) 1.1781(7) 0.041(4) Uani 1 1 d . . . . .
H50A H 1.227038 0.329985 1.177572 0.061 Uiso 1 1 calc R U . . .
H50B H 1.065978 0.361546 1.187688 0.061 Uiso 1 1 calc R U . . .
H50C H 1.183085 0.393387 1.206070 0.061 Uiso 1 1 calc R U . . .
Ge3 Ge 0.66693(18) 0.12432(8) 0.45192(9) 0.0335(4) Uani 1 1 d D . . . .
S5 S 0.7633(4) 0.24386(18) 0.4096(2) 0.0351(9) Uani 1 1 d . U . . .
S6 S 0.4611(4) 0.24187(19) 0.41617(19) 0.0308(9) Uani 1 1 d . U . . .
Si9 Si 0.4701(4) 0.32967(18) 0.37979(15) 0.0181(8) Uani 1 1 d . . . . .
Si10 Si 0.5281(5) 0.3928(2) 0.44328(19) 0.0300(10) Uani 1 1 d . . . . .
Si11 Si 0.6008(5) 0.3214(2) 0.28788(17) 0.0265(9) Uani 1 1 d . . . . .
Si12 Si 0.2269(4) 0.3535(3) 0.37633(19) 0.0343(11) Uani 1 1 d . . . . .
N5 N 0.4889(13) 0.1306(6) 0.5088(5) 0.022(2) Uani 1 1 d . U . . .
N6 N 0.5062(14) 0.0982(6) 0.4269(6) 0.027(3) Uani 1 1 d . U . . .
C51 C 0.4246(13) 0.1038(6) 0.4762(6) 0.018(3) Uani 1 1 d D U . . .
C52 C 0.2808(17) 0.0905(8) 0.4909(7) 0.027(3) Uani 1 1 d . U . . .
C53 C 0.1674(19) 0.1292(8) 0.4823(8) 0.037(4) Uani 1 1 d . . . . .
H53 H 0.179457 0.166993 0.467680 0.045 Uiso 1 1 calc R U . . .
C54 C 0.029(2) 0.1152(12) 0.4944(9) 0.051(6) Uani 1 1 d . . . . .
H54 H -0.049543 0.143288 0.487947 0.061 Uiso 1 1 calc R U . . .
C55 C 0.012(2) 0.0605(12) 0.5156(10) 0.053(6) Uani 1 1 d . . . . .
H55 H -0.078913 0.050098 0.523164 0.064 Uiso 1 1 calc R U . . .
C56 C 0.129(2) 0.0200(10) 0.5261(9) 0.041(4) Uani 1 1 d . U . . .
H56 H 0.117540 -0.017499 0.541588 0.049 Uiso 1 1 calc R U . . .
C57 C 0.264(2) 0.0347(8) 0.5138(8) 0.036(4) Uani 1 1 d . . . . .
H57 H 0.343977 0.007342 0.520701 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4465(18) 0.1514(8) 0.5677(7) 0.029(3) Uani 1 1 d . U . . .
C59 C 0.567(3) 0.1837(13) 0.5787(9) 0.082(10) Uani 1 1 d . . . . .
H59A H 0.658364 0.162110 0.560594 0.122 Uiso 1 1 calc R U . . .
H59B H 0.566018 0.185576 0.619209 0.122 Uiso 1 1 calc R U . . .
H59C H 0.553238 0.223629 0.563218 0.122 Uiso 1 1 calc R U . . .
C60 C 0.311(3) 0.1940(12) 0.5755(12) 0.068(7) Uani 1 1 d . U . . .
H60A H 0.321953 0.228644 0.551750 0.101 Uiso 1 1 calc R U . . .
H60B H 0.284919 0.205954 0.614944 0.101 Uiso 1 1 calc R U . . .
H60C H 0.236884 0.175347 0.565032 0.101 Uiso 1 1 calc R U . . .
C61 C 0.443(2) 0.0991(8) 0.6083(7) 0.041(5) Uani 1 1 d . . . . .
H61A H 0.528956 0.070269 0.598585 0.061 Uiso 1 1 calc R U . . .
H61B H 0.361178 0.080826 0.605612 0.061 Uiso 1 1 calc R U . . .
H61C H 0.435257 0.112727 0.646783 0.061 Uiso 1 1 calc R U . . .
C62 C 0.4886(17) 0.0674(7) 0.3752(7) 0.027(3) Uani 1 1 d . . . . .
C63 C 0.605(3) 0.0792(13) 0.3287(11) 0.069(7) Uani 1 1 d . U . . .
H63A H 0.597395 0.060200 0.294204 0.104 Uiso 1 1 calc R U . . .
H63B H 0.696502 0.063497 0.339564 0.104 Uiso 1 1 calc R U . . .
H63C H 0.597874 0.121643 0.322390 0.104 Uiso 1 1 calc R U . . .
C64 C 0.338(2) 0.0837(10) 0.3601(9) 0.049(5) Uani 1 1 d . U . . .
H64A H 0.341728 0.075911 0.320242 0.074 Uiso 1 1 calc R U . . .
H64B H 0.301532 0.125370 0.367671 0.074 Uiso 1 1 calc R U . . .
H64C H 0.275257 0.059913 0.382913 0.074 Uiso 1 1 calc R U . . .
C65 C 0.504(3) 0.0017(9) 0.3832(7) 0.044(5) Uani 1 1 d . . . . .
H65A H 0.467930 -0.015341 0.353521 0.066 Uiso 1 1 calc R U . . .
H65B H 0.451683 -0.007202 0.419874 0.066 Uiso 1 1 calc R U . . .
H65C H 0.604064 -0.015095 0.381506 0.066 Uiso 1 1 calc R U . . .
C66 C 0.6288(16) 0.2097(7) 0.4236(7) 0.027(3) Uani 1 1 d . U . . .
C67 C 0.490(2) 0.3615(11) 0.5156(7) 0.052(5) Uani 1 1 d . . . . .
H67A H 0.403113 0.344990 0.519646 0.077 Uiso 1 1 calc R U . . .
H67B H 0.478192 0.392566 0.543300 0.077 Uiso 1 1 calc R U . . .
H67C H 0.567870 0.330511 0.521569 0.077 Uiso 1 1 calc R U . . .
C68 C 0.7104(17) 0.4032(7) 0.4286(7) 0.033(4) Uani 1 1 d . . . . .
H68A H 0.731803 0.418493 0.390401 0.049 Uiso 1 1 calc R U . . .
H68B H 0.772016 0.365519 0.432203 0.049 Uiso 1 1 calc R U . . .
H68C H 0.725638 0.431175 0.455442 0.049 Uiso 1 1 calc R U . . .
C69 C 0.4134(18) 0.4682(8) 0.4390(10) 0.051(5) Uani 1 1 d . . . . .
H69A H 0.443611 0.496277 0.461688 0.077 Uiso 1 1 calc R U . . .
H69B H 0.314982 0.465376 0.453374 0.077 Uiso 1 1 calc R U . . .
H69C H 0.422804 0.481605 0.399893 0.077 Uiso 1 1 calc R U . . .
C70 C 0.7783(16) 0.3419(8) 0.2826(7) 0.032(4) Uani 1 1 d . U . . .
H70A H 0.832748 0.331963 0.245154 0.048 Uiso 1 1 calc R U . . .
H70B H 0.827252 0.320217 0.311020 0.048 Uiso 1 1 calc R U . . .
H70C H 0.768287 0.384116 0.288773 0.048 Uiso 1 1 calc R U . . .
C71 C 0.498(2) 0.3720(10) 0.2426(8) 0.050(5) Uani 1 1 d . U . . .
H71A H 0.525092 0.358918 0.203522 0.075 Uiso 1 1 calc R U . . .
H71B H 0.517103 0.411843 0.245386 0.075 Uiso 1 1 calc R U . . .
H71C H 0.397357 0.371877 0.254998 0.075 Uiso 1 1 calc R U . . .
C72 C 0.619(2) 0.2448(10) 0.2628(8) 0.050(6) Uani 1 1 d . . . . .
H72A H 0.526227 0.235374 0.262124 0.075 Uiso 1 1 calc R U . . .
H72B H 0.666990 0.217548 0.288222 0.075 Uiso 1 1 calc R U . . .
H72C H 0.675130 0.241065 0.224923 0.075 Uiso 1 1 calc R U . . .
C73 C 0.127(2) 0.3541(11) 0.4495(8) 0.054(5) Uani 1 1 d . U . . .
H73A H 0.149212 0.385405 0.470802 0.081 Uiso 1 1 calc R U . . .
H73B H 0.153351 0.316154 0.467615 0.081 Uiso 1 1 calc R U . . .
H73C H 0.025935 0.360990 0.448575 0.081 Uiso 1 1 calc R U . . .
C74 C 0.1734(19) 0.2950(8) 0.3381(8) 0.035(4) Uani 1 1 d . U . . .
H74A H 0.072407 0.304538 0.337288 0.053 Uiso 1 1 calc R U . . .
H74B H 0.194222 0.257238 0.357212 0.053 Uiso 1 1 calc R U . . .
H74C H 0.225574 0.292427 0.299544 0.053 Uiso 1 1 calc R U . . .
C75 C 0.175(3) 0.4253(10) 0.3452(12) 0.073(9) Uani 1 1 d . . . . .
H75A H 0.258557 0.438809 0.324082 0.109 Uiso 1 1 calc R U . . .
H75B H 0.129797 0.453470 0.374935 0.109 Uiso 1 1 calc R U . . .
H75C H 0.109074 0.422304 0.319753 0.109 Uiso 1 1 calc R U . . .
Ge4 Ge 0.96475(15) 0.85781(7) 0.59386(7) 0.0204(3) Uani 1 1 d . . . . .
S7 S 1.1509(4) 0.7326(2) 0.5762(2) 0.0373(10) Uani 1 1 d . . . . .
S8 S 0.8506(4) 0.74085(17) 0.56315(16) 0.0238(7) Uani 1 1 d . . . . .
Si13 Si 0.9178(4) 0.64646(18) 0.54467(17) 0.0194(8) Uani 1 1 d . . . . .
Si14 Si 1.0347(4) 0.63760(19) 0.45150(17) 0.0221(8) Uani 1 1 d . . . . .
Si15 Si 0.6847(4) 0.62619(19) 0.55318(17) 0.0232(8) Uani 1 1 d . . . . .
Si16 Si 1.0306(5) 0.59031(19) 0.61224(18) 0.0259(9) Uani 1 1 d . . . . .
N7 N 0.7977(11) 0.8565(5) 0.6548(5) 0.015(2) Uani 1 1 d . U . . .
N8 N 0.7760(12) 0.8801(6) 0.5678(5) 0.019(2) Uani 1 1 d . U . . .
C76 C 0.7066(13) 0.8757(6) 0.6216(5) 0.013(2) Uani 1 1 d . U . . .
C77 C 0.5524(15) 0.8862(6) 0.6368(6) 0.018(3) Uani 1 1 d . U . . .
C78 C 0.4675(14) 0.8473(7) 0.6271(6) 0.021(3) Uani 1 1 d . . . . .
H78 H 0.511551 0.810750 0.610299 0.026 Uiso 1 1 calc R U . . .
C79 C 0.3257(16) 0.8579(8) 0.6401(8) 0.032(4) Uani 1 1 d . . . . .
H79 H 0.273758 0.828311 0.634426 0.038 Uiso 1 1 calc R U . . .
C80 C 0.2584(17) 0.9099(9) 0.6608(8) 0.034(4) Uani 1 1 d . . . . .
H80 H 0.158549 0.917957 0.667909 0.040 Uiso 1 1 calc R U . . .
C81 C 0.3337(17) 0.9520(9) 0.6719(7) 0.032(4) Uani 1 1 d . . . . .
H81 H 0.285790 0.988460 0.687876 0.039 Uiso 1 1 calc R U . . .
C82 C 0.4821(14) 0.9407(6) 0.6596(6) 0.020(3) Uani 1 1 d . . . . .
H82 H 0.534197 0.969771 0.666553 0.024 Uiso 1 1 calc R U . . .
C83 C 0.7781(16) 0.8350(6) 0.7130(6) 0.021(3) Uani 1 1 d . . . . .
C84 C 0.710(2) 0.7788(9) 0.7185(8) 0.041(4) Uani 1 1 d . U . . .
H84A H 0.615113 0.788317 0.708935 0.061 Uiso 1 1 calc R U . . .
H84B H 0.703372 0.763912 0.757120 0.061 Uiso 1 1 calc R U . . .
H84C H 0.767227 0.748674 0.692795 0.061 Uiso 1 1 calc R U . . .
C85 C 0.6849(19) 0.8794(7) 0.7533(6) 0.029(3) Uani 1 1 d . . . . .
H85A H 0.714454 0.917704 0.746298 0.044 Uiso 1 1 calc R U . . .
H85B H 0.692299 0.866879 0.791908 0.044 Uiso 1 1 calc R U . . .
H85C H 0.587187 0.882569 0.747766 0.044 Uiso 1 1 calc R U . . .
C86 C 0.9225(17) 0.8210(8) 0.7278(7) 0.031(4) Uani 1 1 d . U . . .
H86A H 0.970750 0.783211 0.711304 0.046 Uiso 1 1 calc R U . . .
H86B H 0.915277 0.818671 0.768718 0.046 Uiso 1 1 calc R U . . .
H86C H 0.975949 0.851836 0.713096 0.046 Uiso 1 1 calc R U . . .
C87 C 0.7351(15) 0.9069(7) 0.5189(7) 0.024(3) Uani 1 1 d . . . . .
C88 C 0.6704(19) 0.9713(8) 0.5277(8) 0.033(4) Uani 1 1 d . . . . .
H88A H 0.721603 0.989218 0.551849 0.050 Uiso 1 1 calc R U . . .
H88B H 0.571629 0.974604 0.545471 0.050 Uiso 1 1 calc R U . . .
H88C H 0.676192 0.991660 0.491310 0.050 Uiso 1 1 calc R U . . .
C89 C 0.8699(18) 0.9027(9) 0.4743(7) 0.035(4) Uani 1 1 d . . . . .
H89A H 0.917842 0.861758 0.470925 0.053 Uiso 1 1 calc R U . . .
H89B H 0.932397 0.926986 0.485756 0.053 Uiso 1 1 calc R U . . .
H89C H 0.844986 0.916643 0.438090 0.053 Uiso 1 1 calc R U . . .
C90 C 0.6306(19) 0.8734(9) 0.4959(7) 0.034(4) Uani 1 1 d . U . . .
H90A H 0.611409 0.890662 0.459883 0.051 Uiso 1 1 calc R U . . .
H90B H 0.542508 0.876839 0.522838 0.051 Uiso 1 1 calc R U . . .
H90C H 0.672701 0.831913 0.490691 0.051 Uiso 1 1 calc R U . . .
C91 C 0.9913(16) 0.7706(7) 0.5755(6) 0.023(3) Uani 1 1 d . U . . .
C92 C 1.2224(17) 0.5750(8) 0.5943(7) 0.030(3) Uani 1 1 d . U . . .
H92A H 1.250336 0.551723 0.559851 0.046 Uiso 1 1 calc R U . . .
H92B H 1.261381 0.553095 0.624978 0.046 Uiso 1 1 calc R U . . .
H92C H 1.258222 0.612124 0.588317 0.046 Uiso 1 1 calc R U . . .
C93 C 0.966(2) 0.5172(8) 0.6179(8) 0.041(4) Uani 1 1 d . U . . .
H93A H 1.002448 0.495094 0.583163 0.061 Uiso 1 1 calc R U . . .
H93B H 0.862753 0.524237 0.624056 0.061 Uiso 1 1 calc R U . . .
H93C H 0.998557 0.494603 0.649566 0.061 Uiso 1 1 calc R U . . .
C94 C 0.9769(19) 0.6256(9) 0.6826(7) 0.039(4) Uani 1 1 d . . . . .
H94A H 1.027304 0.658317 0.683990 0.059 Uiso 1 1 calc R U . . .
H94B H 0.999612 0.596661 0.711632 0.059 Uiso 1 1 calc R U . . .
H94C H 0.875438 0.640259 0.689027 0.059 Uiso 1 1 calc R U . . .
C95 C 1.2197(15) 0.6389(6) 0.4439(6) 0.020(3) Uani 1 1 d . U . . .
H95A H 1.266641 0.624569 0.406606 0.030 Uiso 1 1 calc R U . . .
H95B H 1.259262 0.613544 0.472649 0.030 Uiso 1 1 calc R U . . .
H95C H 1.234194 0.679133 0.448477 0.030 Uiso 1 1 calc R U . . .
C96 C 0.9412(18) 0.6972(8) 0.4092(7) 0.034(4) Uani 1 1 d . U . . .
H96A H 0.988662 0.694969 0.369946 0.051 Uiso 1 1 calc R U . . .
H96B H 0.942916 0.735686 0.424413 0.051 Uiso 1 1 calc R U . . .
H96C H 0.843508 0.691913 0.411152 0.051 Uiso 1 1 calc R U . . .
C97 C 1.015(3) 0.5651(10) 0.4240(9) 0.055(6) Uani 1 1 d . . . . .
H97A H 0.914835 0.563387 0.426585 0.083 Uiso 1 1 calc R U . . .
H97B H 1.058287 0.533129 0.446284 0.083 Uiso 1 1 calc R U . . .
H97C H 1.061216 0.560939 0.384656 0.083 Uiso 1 1 calc R U . . .
C98 C 0.5762(16) 0.6810(8) 0.5127(7) 0.030(4) Uani 1 1 d . . . . .
H98A H 0.614173 0.676926 0.472544 0.046 Uiso 1 1 calc R U . . .
H98B H 0.578720 0.720769 0.524741 0.046 Uiso 1 1 calc R U . . .
H98C H 0.478876 0.674173 0.519655 0.046 Uiso 1 1 calc R U . . .
C99 C 0.680(2) 0.5515(8) 0.5278(8) 0.041(4) Uani 1 1 d . . . . .
H99A H 0.585618 0.541976 0.539878 0.061 Uiso 1 1 calc R U . . .
H99B H 0.748735 0.522499 0.543359 0.061 Uiso 1 1 calc R U . . .
H99C H 0.702559 0.550725 0.486680 0.061 Uiso 1 1 calc R U . . .
C100 C 0.605(2) 0.6362(9) 0.6285(8) 0.041(4) Uani 1 1 d . . . . .
H10D H 0.620040 0.673881 0.641374 0.062 Uiso 1 1 calc R U . . .
H10E H 0.649356 0.604271 0.650616 0.062 Uiso 1 1 calc R U . . .
H10F H 0.504096 0.635679 0.633144 0.062 Uiso 1 1 calc R U . . .
Ge5 Ge 0.59647(16) 0.84218(7) 0.31529(7) 0.0245(4) Uani 1 1 d . . . . .
S9 S 0.7980(5) 0.7322(3) 0.2565(3) 0.0526(15) Uani 1 1 d . . . . .
S10 S 0.4922(4) 0.73023(17) 0.26588(16) 0.0232(7) Uani 1 1 d . . . . .
Si17 Si 0.5806(4) 0.64612(18) 0.22372(17) 0.0212(8) Uani 1 1 d . . . . .
Si18 Si 0.7096(4) 0.6547(2) 0.13393(17) 0.0256(9) Uani 1 1 d . . . . .
Si19 Si 0.3582(5) 0.6233(2) 0.21586(19) 0.0302(10) Uani 1 1 d . . . . .
Si20 Si 0.6870(6) 0.5809(2) 0.2870(2) 0.0405(13) Uani 1 1 d D . . . .
N9 N 0.4004(11) 0.8427(5) 0.3419(5) 0.014(2) Uani 1 1 d . U . . .
N10 N 0.4642(14) 0.8835(6) 0.2652(6) 0.027(3) Uani 1 1 d . U . . .
C101 C 0.3517(15) 0.8755(7) 0.3015(6) 0.021(3) Uani 1 1 d . . . . .
C102 C 0.2010(18) 0.8975(8) 0.2982(7) 0.032(4) Uani 1 1 d . . . . .
C103 C 0.120(2) 0.8631(9) 0.2762(7) 0.034(4) Uani 1 1 d . . . . .
H103 H 0.164012 0.825412 0.261909 0.041 Uiso 1 1 calc R U . . .
C104 C -0.022(2) 0.8815(10) 0.2744(8) 0.042(5) Uani 1 1 d . . . . .
H104 H -0.074703 0.856187 0.260703 0.051 Uiso 1 1 calc R U . . .
C105 C -0.083(2) 0.9358(11) 0.2925(9) 0.046(5) Uani 1 1 d . . . . .
H105 H -0.179308 0.949737 0.290120 0.055 Uiso 1 1 calc R U . . .
C106 C -0.006(2) 0.9718(9) 0.3146(9) 0.041(5) Uani 1 1 d . . . . .
H106 H -0.051076 1.009419 0.328510 0.049 Uiso 1 1 calc R U . . .
C107 C 0.1375(16) 0.9535(9) 0.3169(8) 0.034(4) Uani 1 1 d . . . . .
H107 H 0.189851 0.978792 0.330939 0.041 Uiso 1 1 calc R U . . .
C108 C 0.3196(16) 0.8300(7) 0.4001(6) 0.022(3) Uani 1 1 d . . . . .
C109 C 0.1871(16) 0.8014(8) 0.3958(7) 0.029(3) Uani 1 1 d . . . . .
H10G H 0.116969 0.830277 0.380793 0.043 Uiso 1 1 calc R U . . .
H10H H 0.146399 0.788615 0.433176 0.043 Uiso 1 1 calc R U . . .
H10I H 0.215715 0.767409 0.370772 0.043 Uiso 1 1 calc R U . . .
C110 C 0.2703(17) 0.8850(7) 0.4374(7) 0.028(3) Uani 1 1 d . . . . .
H11G H 0.350255 0.894753 0.452192 0.042 Uiso 1 1 calc R U . . .
H11H H 0.197563 0.877200 0.468601 0.042 Uiso 1 1 calc R U . . .
H11I H 0.231795 0.918088 0.415004 0.042 Uiso 1 1 calc R U . . .
C111 C 0.4196(17) 0.7835(7) 0.4253(7) 0.030(3) Uani 1 1 d . . . . .
H11D H 0.432839 0.746785 0.404533 0.044 Uiso 1 1 calc R U . . .
H11E H 0.380515 0.777119 0.464683 0.044 Uiso 1 1 calc R U . . .
H11F H 0.510372 0.796442 0.422947 0.044 Uiso 1 1 calc R U . . .
C112 C 0.4756(17) 0.9089(9) 0.2081(7) 0.030(4) Uani 1 1 d . . . . .
C113 C 0.6374(18) 0.8946(12) 0.1870(9) 0.050(6) Uani 1 1 d . . . . .
H11J H 0.672333 0.853475 0.195240 0.075 Uiso 1 1 calc R U . . .
H11K H 0.684273 0.920072 0.206045 0.075 Uiso 1 1 calc R U . . .
H11L H 0.657154 0.901450 0.146378 0.075 Uiso 1 1 calc R U . . .
C114 C 0.422(2) 0.9743(9) 0.2119(8) 0.044(5) Uani 1 1 d . . . . .
H11M H 0.430640 0.991460 0.174107 0.065 Uiso 1 1 calc R U . . .
H11N H 0.477092 0.992391 0.234213 0.065 Uiso 1 1 calc R U . . .
H11O H 0.322810 0.981326 0.229881 0.065 Uiso 1 1 calc R U . . .
C115 C 0.399(2) 0.8768(10) 0.1719(7) 0.042(5) Uani 1 1 d . . . . .
H11P H 0.378094 0.901496 0.139652 0.064 Uiso 1 1 calc R U . . .
H11Q H 0.310957 0.868752 0.194396 0.064 Uiso 1 1 calc R U . . .
H11R H 0.458725 0.839742 0.158662 0.064 Uiso 1 1 calc R U . . .
C116 C 0.6307(18) 0.7611(8) 0.2754(7) 0.031(3) Uani 1 1 d . U . . .
C117 C 0.8940(17) 0.6494(8) 0.1282(7) 0.030(3) Uani 1 1 d . U . . .
H11S H 0.934873 0.609999 0.139485 0.046 Uiso 1 1 calc R U . . .
H11T H 0.914201 0.678573 0.152600 0.046 Uiso 1 1 calc R U . . .
H11U H 0.935011 0.656828 0.089174 0.046 Uiso 1 1 calc R U . . .
C118 C 0.641(2) 0.7279(9) 0.1010(8) 0.044(4) Uani 1 1 d . U . . .
H11V H 0.683027 0.728178 0.061121 0.066 Uiso 1 1 calc R U . . .
H11W H 0.666631 0.759965 0.120140 0.066 Uiso 1 1 calc R U . . .
H11X H 0.538645 0.733033 0.104692 0.066 Uiso 1 1 calc R U . . .
C119 C 0.6758(19) 0.5911(8) 0.0939(7) 0.041(4) Uani 1 1 d . U . . .
H11Y H 0.580534 0.599961 0.085035 0.061 Uiso 1 1 calc R U . . .
H11Z H 0.685155 0.555402 0.116981 0.061 Uiso 1 1 calc R U . . .
H11' H 0.744208 0.585049 0.059002 0.061 Uiso 1 1 calc R U . . .
C120 C 0.269(2) 0.6780(11) 0.1725(11) 0.058(6) Uani 1 1 d . U . . .
H12D H 0.323384 0.676934 0.134382 0.087 Uiso 1 1 calc R U . . .
H12E H 0.260046 0.717008 0.188484 0.087 Uiso 1 1 calc R U . . .
H12F H 0.175172 0.669420 0.171133 0.087 Uiso 1 1 calc R U . . .
C121 C 0.367(2) 0.5504(9) 0.1849(8) 0.044(4) Uani 1 1 d . U . . .
H12G H 0.274238 0.538966 0.192974 0.065 Uiso 1 1 calc R U . . .
H12H H 0.434669 0.521366 0.201239 0.065 Uiso 1 1 calc R U . . .
H12I H 0.397701 0.552370 0.144229 0.065 Uiso 1 1 calc R U . . .
C122 C 0.252(3) 0.6263(13) 0.2894(11) 0.072(7) Uani 1 1 d . U . . .
H12J H 0.154107 0.623759 0.287503 0.108 Uiso 1 1 calc R U . . .
H12K H 0.255128 0.663341 0.307085 0.108 Uiso 1 1 calc R U . . .
H12L H 0.291377 0.593337 0.311635 0.108 Uiso 1 1 calc R U . . .
C123 C 0.877(2) 0.5669(11) 0.2701(10) 0.055(5) Uani 1 1 d . U . . .
H12M H 0.907374 0.539259 0.238820 0.082 Uiso 1 1 calc R U . A 2
H12N H 0.916155 0.550161 0.302935 0.082 Uiso 1 1 calc R U . A 2
H12O H 0.911033 0.603849 0.259334 0.082 Uiso 1 1 calc R U . A 2
C124 C 0.6378(18) 0.6114(8) 0.3588(7) 0.036(4) Uani 1 1 d . U . . .
H12P H 0.667661 0.649591 0.359259 0.054 Uiso 1 1 calc R U . . .
H12Q H 0.683962 0.584464 0.384790 0.054 Uiso 1 1 calc R U . . .
H12R H 0.535586 0.616264 0.370459 0.054 Uiso 1 1 calc R U . . .
C125 C 0.607(4) 0.5121(13) 0.2871(17) 0.072(10) Uani 0.7 1 d D U P B 1
H12S H 0.504794 0.522287 0.296432 0.108 Uiso 0.7 1 calc R U P B 1
H12T H 0.633771 0.494171 0.249820 0.108 Uiso 0.7 1 calc R U P B 1
H12U H 0.642408 0.484357 0.315007 0.108 Uiso 0.7 1 calc R U P B 1
C12' C 0.762(13) 0.506(2) 0.263(5) 0.12(3) Uani 0.3 1 d D U P B 2
H12V H 0.686148 0.483369 0.262527 0.176 Uiso 0.3 1 calc R U P B 2
H12W H 0.816066 0.507016 0.224769 0.176 Uiso 0.3 1 calc R U P B 2
H12X H 0.824316 0.486612 0.288173 0.176 Uiso 0.3 1 calc R U P B 2
Ge6 Ge 0.27326(17) 0.87366(8) -0.05015(8) 0.0303(4) Uani 1 1 d . . . . .
S11 S 0.4701(6) 0.7712(3) -0.1178(3) 0.0555(13) Uani 1 1 d . U . . .
S12 S 0.1747(5) 0.7529(2) -0.0775(2) 0.0356(9) Uani 1 1 d . U . . .
Si21 Si 0.2493(4) 0.66494(19) -0.11486(17) 0.0226(8) Uani 1 1 d . . . . .
Si22 Si 0.3695(4) 0.6636(2) -0.20750(18) 0.0268(9) Uani 1 1 d . . . . .
Si23 Si 0.0176(5) 0.6465(2) -0.11081(19) 0.0277(9) Uani 1 1 d . . . . .
Si24 Si 0.3746(5) 0.6049(2) -0.05395(19) 0.0307(10) Uani 1 1 d D . . . .
N11 N 0.1065(14) 0.8652(6) 0.0068(5) 0.026(3) Uani 1 1 d . U . . .
N12 N 0.0864(13) 0.8989(6) -0.0742(5) 0.022(3) Uani 1 1 d . U . . .
C126 C 0.0149(15) 0.8896(7) -0.0244(6) 0.021(3) Uani 1 1 d . U . . .
C127 C -0.1403(15) 0.9041(7) -0.0074(6) 0.020(3) Uani 1 1 d . U . . .
C128 C -0.2258(16) 0.8625(8) -0.0169(9) 0.039(4) Uani 1 1 d . . . . .
H128 H -0.183503 0.825293 -0.032768 0.046 Uiso 1 1 calc R U . . .
C129 C -0.3690(18) 0.8768(9) -0.0031(11) 0.049(6) Uani 1 1 d . . . . .
H129 H -0.425734 0.848574 -0.007450 0.059 Uiso 1 1 calc R U . . .
C130 C -0.4318(18) 0.9319(9) 0.0172(9) 0.042(5) Uani 1 1 d . . . . .
H130 H -0.531335 0.942268 0.024353 0.051 Uiso 1 1 calc R U . . .
C131 C -0.3517(18) 0.9709(9) 0.0270(7) 0.038(5) Uani 1 1 d . . . . .
H131 H -0.396165 1.008033 0.042490 0.046 Uiso 1 1 calc R U . . .
C132 C -0.2034(16) 0.9581(7) 0.0147(6) 0.024(3) Uani 1 1 d . . . . .
H132 H -0.148412 0.986165 0.021605 0.029 Uiso 1 1 calc R U . . .
C133 C 0.0886(19) 0.8431(7) 0.0658(7) 0.029(3) Uani 1 1 d . . . . .
C134 C -0.019(2) 0.8014(10) 0.0779(9) 0.050(5) Uani 1 1 d . U . . .
H13D H -0.113150 0.823215 0.075225 0.075 Uiso 1 1 calc R U . . .
H13E H -0.019288 0.784851 0.115727 0.075 Uiso 1 1 calc R U . . .
H13F H 0.005647 0.769562 0.050374 0.075 Uiso 1 1 calc R U . . .
C135 C 0.0348(19) 0.8945(9) 0.1071(8) 0.035(4) Uani 1 1 d . U . . .
H13G H 0.111455 0.915960 0.109158 0.052 Uiso 1 1 calc R U . . .
H13H H 0.001523 0.879223 0.144368 0.052 Uiso 1 1 calc R U . . .
H13I H -0.042626 0.921040 0.094000 0.052 Uiso 1 1 calc R U . . .
C136 C 0.228(2) 0.8107(9) 0.0730(9) 0.047(5) Uani 1 1 d . . . . .
H13J H 0.255716 0.777360 0.047257 0.070 Uiso 1 1 calc R U . . .
H13K H 0.224656 0.796340 0.111793 0.070 Uiso 1 1 calc R U . . .
H13L H 0.297773 0.836972 0.064923 0.070 Uiso 1 1 calc R U . . .
C137 C 0.0436(19) 0.9266(7) -0.1256(7) 0.029(3) Uani 1 1 d . . . . .
C138 C 0.163(2) 0.9067(11) -0.1736(9) 0.055(5) Uani 1 1 d . U . . .
H13M H 0.131451 0.917528 -0.209460 0.082 Uiso 1 1 calc R U . . .
H13N H 0.191304 0.863989 -0.171764 0.082 Uiso 1 1 calc R U . . .
H13O H 0.243064 0.925700 -0.170663 0.082 Uiso 1 1 calc R U . . .
C139 C -0.084(3) 0.9084(14) -0.1402(11) 0.081(10) Uani 1 1 d . . . . .
H13P H -0.119814 0.935075 -0.168892 0.122 Uiso 1 1 calc R U . . .
H13Q H -0.156926 0.910044 -0.106579 0.122 Uiso 1 1 calc R U . . .
H13R H -0.060458 0.868274 -0.154713 0.122 Uiso 1 1 calc R U . . .
C140 C 0.024(2) 0.9935(9) -0.1191(9) 0.043(4) Uani 1 1 d . U . . .
H14D H 0.095146 1.003191 -0.098969 0.065 Uiso 1 1 calc R U . . .
H14E H -0.070034 1.007905 -0.097866 0.065 Uiso 1 1 calc R U . . .
H14F H 0.033427 1.012113 -0.156277 0.065 Uiso 1 1 calc R U . . .
C141 C 0.3078(15) 0.7906(8) -0.0829(8) 0.032(4) Uani 1 1 d . . . . .
C142 C 0.5609(16) 0.6512(8) -0.2132(7) 0.029(3) Uani 1 1 d . U . . .
H14G H 0.592816 0.612286 -0.198014 0.044 Uiso 1 1 calc R U . . .
H14H H 0.587940 0.681271 -0.191866 0.044 Uiso 1 1 calc R U . . .
H14I H 0.604294 0.653336 -0.252703 0.044 Uiso 1 1 calc R U . . .
C143 C 0.316(2) 0.6008(9) -0.2419(8) 0.044(4) Uani 1 1 d . U . . .
H14J H 0.213711 0.605514 -0.236020 0.066 Uiso 1 1 calc R U . . .
H14K H 0.354765 0.563552 -0.225205 0.066 Uiso 1 1 calc R U . . .
H14L H 0.353452 0.600767 -0.282211 0.066 Uiso 1 1 calc R U . . .
C144 C 0.308(3) 0.7336(11) -0.2433(10) 0.060(6) Uani 1 1 d . U . . .
H14M H 0.350052 0.731216 -0.283170 0.089 Uiso 1 1 calc R U . . .
H14N H 0.337150 0.766205 -0.226128 0.089 Uiso 1 1 calc R U . . .
H14O H 0.205674 0.740163 -0.239351 0.089 Uiso 1 1 calc R U . . .
C145 C 0.009(2) 0.5723(8) -0.1362(11) 0.057(6) Uani 1 1 d . . . . .
H14P H 0.030455 0.571696 -0.177309 0.086 Uiso 1 1 calc R U . . .
H14Q H -0.085079 0.563252 -0.123519 0.086 Uiso 1 1 calc R U . . .
H14R H 0.078383 0.542873 -0.121134 0.086 Uiso 1 1 calc R U . . .
C146 C -0.079(2) 0.7008(9) -0.1583(9) 0.043(4) Uani 1 1 d . . . . .
H14S H -0.049472 0.739028 -0.157142 0.064 Uiso 1 1 calc R U . . .
H14T H -0.180400 0.705046 -0.145271 0.064 Uiso 1 1 calc R U . . .
H14U H -0.056013 0.686189 -0.196930 0.064 Uiso 1 1 calc R U . . .
C147 C -0.0785(19) 0.6567(9) -0.0365(8) 0.043(4) Uani 1 1 d . U . . .
H14V H -0.179068 0.657513 -0.035656 0.065 Uiso 1 1 calc R U . . .
H14W H -0.064607 0.693840 -0.021926 0.065 Uiso 1 1 calc R U . . .
H14X H -0.041984 0.624151 -0.013145 0.065 Uiso 1 1 calc R U . . .
C149 C 0.440(3) 0.5319(10) -0.0881(11) 0.075(7) Uani 1 1 d D U . . .
H110 H 0.388874 0.528398 -0.118887 0.112 Uiso 1 1 calc R U . . .
H111 H 0.423986 0.500716 -0.060373 0.112 Uiso 1 1 calc R U . . .
H112 H 0.540433 0.528160 -0.102806 0.112 Uiso 1 1 calc R U . . .
C148 C 0.561(3) 0.602(3) -0.063(3) 0.046(13) Uani 0.35 1 d D U P C 1
H113 H 0.580478 0.638566 -0.048437 0.069 Uiso 0.35 1 calc R U P C 1
H114 H 0.603649 0.568557 -0.042692 0.069 Uiso 0.35 1 calc R U P C 1
H115 H 0.601382 0.598895 -0.103089 0.069 Uiso 0.35 1 calc R U P C 1
C150 C 0.302(6) 0.640(3) 0.0156(17) 0.053(14) Uani 0.35 1 d D U P C 1
H15D H 0.199184 0.642780 0.023000 0.079 Uiso 0.35 1 calc R U P C 1
H15E H 0.342302 0.616634 0.045049 0.079 Uiso 0.35 1 calc R U P C 1
H15F H 0.324736 0.679715 0.015200 0.079 Uiso 0.35 1 calc R U P C 1
C151 C 0.530(2) 0.6355(11) -0.0404(10) 0.033(5) Uani 0.65 1 d D U P C 2
H15G H 0.589202 0.642748 -0.076251 0.049 Uiso 0.65 1 calc R U P C 2
H15H H 0.498082 0.672518 -0.019856 0.049 Uiso 0.65 1 calc R U P C 2
H15I H 0.585479 0.607400 -0.018082 0.049 Uiso 0.65 1 calc R U P C 2
C153 C 0.268(3) 0.5922(12) 0.0144(9) 0.037(5) Uani 0.65 1 d D U P C 2
H15J H 0.231879 0.629716 0.033561 0.056 Uiso 0.65 1 calc R U P C 2
H15K H 0.189086 0.573673 0.008584 0.056 Uiso 0.65 1 calc R U P C 2
H15L H 0.326208 0.566286 0.037356 0.056 Uiso 0.65 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.920(12) . ?
Ge1 N2 2.016(14) . ?
Ge1 C1 2.463(14) . ?
Ge1 C16 2.022(16) . ?
S1 C16 1.643(16) . ?
S2 Si1 2.206(6) . ?
S2 C16 1.748(16) . ?
Si1 Si2 2.363(6) . ?
Si1 Si3 2.374(5) . ?
Si1 Si4 2.364(5) . ?
Si2 C17 1.865(14) . ?
Si2 C18 1.861(18) . ?
Si2 C19 1.91(2) . ?
Si3 C20 1.849(15) . ?
Si3 C21 1.883(17) . ?
Si3 C22 1.877(16) . ?
Si4 C23 1.853(19) . ?
Si4 C24 1.866(19) . ?
Si4 C25 1.868(16) . ?
N1 C1 1.290(18) . ?
N1 C12 1.578(19) . ?
N2 C1 1.318(19) . ?
N2 C8 1.46(2) . ?
C1 C2 1.503(19) . ?
C2 C3 1.38(2) . ?
C2 C7 1.39(2) . ?
C3 C4 1.43(2) . ?
C4 C5 1.40(3) . ?
C5 C6 1.40(3) . ?
C6 C7 1.38(2) . ?
C8 C9 1.54(2) . ?
C8 C10 1.55(2) . ?
C8 C11 1.56(3) . ?
C12 C13 1.525(19) . ?
C12 C14 1.53(2) . ?
C12 C15 1.53(2) . ?
Ge2 N3 1.974(13) . ?
Ge2 N4 1.968(13) . ?
Ge2 C26 2.381(16) . ?
Ge2 C41 2.054(15) . ?
S3 C41 1.612(15) . ?
S4 Si5 2.191(6) . ?
S4 C41 1.739(14) . ?
Si5 Si6 2.363(5) . ?
Si5 Si7 2.350(6) . ?
Si5 Si8 2.357(6) . ?
Si6 C48 1.839(17) . ?
Si6 C49 1.836(19) . ?
Si6 C50 1.934(19) . ?
Si7 C42 1.872(13) . ?
Si7 C43 1.925(19) . ?
Si7 C44 1.850(19) . ?
Si8 C45 1.871(18) . ?
Si8 C46 1.868(18) . ?
Si8 C47 1.882(16) . ?
N3 C26 1.25(2) . ?
N3 C37 1.514(18) . ?
N4 C26 1.310(18) . ?
N4 C33 1.51(2) . ?
C26 C27 1.56(2) . ?
C27 C28 1.40(2) . ?
C27 C32 1.37(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.45(3) . ?
C30 C31 1.40(3) . ?
C31 C32 1.38(2) . ?
C33 C34 1.52(2) . ?
C33 C35 1.58(3) . ?
C33 C36 1.52(2) . ?
C37 C38 1.52(2) . ?
C37 C39 1.53(2) . ?
C37 C40 1.49(2) . ?
Ge3 N5 2.013(12) . ?
Ge3 N6 1.978(13) . ?
Ge3 C51 2.472(12) . ?
Ge3 C66 2.061(17) . ?
S5 C66 1.635(17) . ?
S6 Si9 2.195(6) . ?
S6 C66 1.719(16) . ?
Si9 Si10 2.363(6) . ?
Si9 Si11 2.361(5) . ?
Si9 Si12 2.368(6) . ?
Si10 C67 1.871(19) . ?
Si10 C68 1.817(17) . ?
Si10 C69 1.912(18) . ?
Si11 C70 1.866(17) . ?
Si11 C71 1.86(2) . ?
Si11 C72 1.863(19) . ?
Si12 C73 1.87(2) . ?
Si12 C74 1.864(18) . ?
Si12 C75 1.83(2) . ?
N5 C51 1.324(17) . ?
N5 C58 1.48(2) . ?
N6 C51 1.313(19) . ?
N6 C62 1.51(2) . ?
C51 C52 1.48(2) . ?
C52 C53 1.34(2) . ?
C52 C57 1.41(2) . ?
C53 C54 1.43(3) . ?
C54 C55 1.38(3) . ?
C55 C56 1.40(3) . ?
C56 C57 1.40(3) . ?
C58 C59 1.57(3) . ?
C58 C60 1.50(3) . ?
C58 C61 1.53(2) . ?
C62 C63 1.51(3) . ?
C62 C64 1.57(3) . ?
C62 C65 1.51(3) . ?
Ge4 N7 2.007(11) . ?
Ge4 N8 2.035(12) . ?
Ge4 C76 2.468(12) . ?
Ge4 C91 2.044(15) . ?
S7 C91 1.658(16) . ?
S8 Si13 2.206(5) . ?
S8 C91 1.721(15) . ?
Si13 Si14 2.343(6) . ?
Si13 Si15 2.387(6) . ?
Si13 Si16 2.357(6) . ?
Si14 C95 1.798(15) . ?
Si14 C96 1.891(18) . ?
Si14 C97 1.88(2) . ?
Si15 C98 1.871(17) . ?
Si15 C99 1.867(19) . ?
Si15 C100 1.858(18) . ?
Si16 C92 1.829(17) . ?
Si16 C93 1.902(19) . ?
Si16 C94 1.864(18) . ?
N7 C76 1.313(17) . ?
N7 C83 1.470(17) . ?
N8 C76 1.369(17) . ?
N8 C87 1.40(2) . ?
C76 C77 1.471(18) . ?
C77 C78 1.380(19) . ?
C77 C82 1.408(19) . ?
C78 C79 1.35(2) . ?
C79 C80 1.34(3) . ?
C80 C81 1.38(2) . ?
C81 C82 1.41(2) . ?
C83 C84 1.56(2) . ?
C83 C85 1.51(2) . ?
C83 C86 1.50(2) . ?
C87 C88 1.52(2) . ?
C87 C89 1.54(2) . ?
C87 C90 1.57(2) . ?
Ge5 N9 1.917(11) . ?
Ge5 N10 2.025(14) . ?
Ge5 C101 2.466(15) . ?
Ge5 C116 2.090(18) . ?
S9 C116 1.649(17) . ?
S10 Si17 2.196(5) . ?
S10 C116 1.695(17) . ?
Si17 Si18 2.337(6) . ?
Si17 Si19 2.374(6) . ?
Si17 Si20 2.354(6) . ?
Si18 C117 1.773(16) . ?
Si18 C118 1.91(2) . ?
Si18 C119 1.899(17) . ?
Si19 C120 1.82(2) . ?
Si19 C121 1.851(19) . ?
Si19 C122 1.90(3) . ?
Si20 C123 1.81(2) . ?
Si20 C124 1.851(18) . ?
Si20 C125 1.89(2) . ?
Si20 C12' 1.84(3) . ?
N9 C101 1.319(19) . ?
N9 C108 1.535(18) . ?
N10 C101 1.32(2) . ?
N10 C112 1.48(2) . ?
C101 C102 1.49(2) . ?
C102 C103 1.39(2) . ?
C102 C107 1.39(3) . ?
C103 C104 1.39(3) . ?
C104 C105 1.35(3) . ?
C105 C106 1.40(3) . ?
C106 C107 1.41(2) . ?
C108 C109 1.58(2) . ?
C108 C110 1.54(2) . ?
C108 C111 1.51(2) . ?
C112 C113 1.56(2) . ?
C112 C114 1.51(3) . ?
C112 C115 1.53(2) . ?
C123 C12' 1.99(11) . ?
Ge6 N11 1.979(14) . ?
Ge6 N12 2.004(13) . ?
Ge6 C126 2.466(15) . ?
Ge6 C141 2.056(18) . ?
S11 C141 1.660(16) . ?
S12 Si21 2.208(6) . ?
S12 C141 1.678(18) . ?
Si21 Si22 2.342(6) . ?
Si21 Si23 2.370(6) . ?
Si21 Si24 2.345(6) . ?
Si22 C142 1.830(15) . ?
Si22 C143 1.893(18) . ?
Si22 C144 1.86(2) . ?
Si23 C145 1.87(2) . ?
Si23 C146 1.911(19) . ?
Si23 C147 1.882(18) . ?
Si24 C149 1.87(2) . ?
Si24 C148 1.80(3) . ?
Si24 C150 1.87(3) . ?
Si24 C151 1.877(18) . ?
Si24 C153 1.84(2) . ?
N11 C126 1.311(19) . ?
N11 C133 1.49(2) . ?
N12 C126 1.317(19) . ?
N12 C137 1.47(2) . ?
C126 C127 1.49(2) . ?
C127 C128 1.43(2) . ?
C127 C132 1.38(2) . ?
C128 C129 1.37(2) . ?
C129 C130 1.38(3) . ?
C130 C131 1.35(3) . ?
C131 C132 1.41(2) . ?
C133 C134 1.54(3) . ?
C133 C135 1.54(2) . ?
C133 C136 1.48(2) . ?
C137 C138 1.52(3) . ?
C137 C139 1.49(3) . ?
C137 C140 1.54(3) . ?

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
N1 Ge1 N2 63.4(5) . . ?
N1 Ge1 C1 31.2(5) . . ?
N1 Ge1 C16 95.6(6) . . ?
N2 Ge1 C1 32.3(5) . . ?
N2 Ge1 C16 94.9(6) . . ?
C16 Ge1 C1 98.4(5) . . ?
C16 S2 Si1 106.9(6) . . ?
S2 Si1 Si2 108.1(2) . . ?
S2 Si1 Si3 112.7(2) . . ?
S2 Si1 Si4 95.6(2) . . ?
Si2 Si1 Si3 118.9(2) . . ?
Si2 Si1 Si4 109.2(2) . . ?
Si4 Si1 Si3 109.9(2) . . ?
C17 Si2 Si1 114.8(4) . . ?
C17 Si2 C19 108.5(8) . . ?
C18 Si2 Si1 109.2(5) . . ?
C18 Si2 C17 108.6(7) . . ?
C18 Si2 C19 108.8(9) . . ?
C19 Si2 Si1 106.8(6) . . ?
C20 Si3 Si1 114.3(5) . . ?
C20 Si3 C21 109.4(7) . . ?
C20 Si3 C22 109.7(8) . . ?
C21 Si3 Si1 106.5(6) . . ?
C22 Si3 Si1 108.0(5) . . ?
C22 Si3 C21 108.8(8) . . ?
C23 Si4 Si1 114.4(7) . . ?
C23 Si4 C24 108.7(9) . . ?
C23 Si4 C25 107.3(9) . . ?
C24 Si4 Si1 109.2(7) . . ?
C24 Si4 C25 108.4(10) . . ?
C25 Si4 Si1 108.7(5) . . ?
C1 N1 Ge1 98.3(9) . . ?
C1 N1 C12 126.6(12) . . ?
C12 N1 Ge1 131.8(8) . . ?
C1 N2 Ge1 92.9(10) . . ?
C1 N2 C8 130.8(14) . . ?
C8 N2 Ge1 136.1(11) . . ?
N1 C1 Ge1 50.5(7) . . ?
N1 C1 N2 105.0(12) . . ?
N1 C1 C2 128.3(12) . . ?
N2 C1 Ge1 54.8(8) . . ?
N2 C1 C2 126.6(13) . . ?
C2 C1 Ge1 176.0(10) . . ?
C3 C2 C1 117.0(15) . . ?
C3 C2 C7 121.9(14) . . ?
C7 C2 C1 121.0(13) . . ?
C2 C3 C4 117.2(17) . . ?
C5 C4 C3 121.5(17) . . ?
C6 C5 C4 117.9(16) . . ?
C7 C6 C5 121.6(18) . . ?
C6 C7 C2 119.6(16) . . ?
N2 C8 C9 105.6(13) . . ?
N2 C8 C10 114.9(14) . . ?
N2 C8 C11 112.0(15) . . ?
C9 C8 C10 108.7(15) . . ?
C9 C8 C11 112.3(15) . . ?
C10 C8 C11 103.5(17) . . ?
C13 C12 N1 113.3(12) . . ?
C13 C12 C14 109.3(13) . . ?
C13 C12 C15 111.4(13) . . ?
C14 C12 N1 111.6(12) . . ?
C14 C12 C15 106.3(12) . . ?
C15 C12 N1 104.7(11) . . ?
S1 C16 Ge1 116.5(8) . . ?
S1 C16 S2 122.0(10) . . ?
S2 C16 Ge1 121.5(8) . . ?
N3 Ge2 C26 31.7(5) . . ?
N3 Ge2 C41 97.3(6) . . ?
N4 Ge2 N3 65.1(5) . . ?
N4 Ge2 C26 33.4(5) . . ?
N4 Ge2 C41 94.5(6) . . ?
C41 Ge2 C26 96.9(6) . . ?
C41 S4 Si5 109.7(5) . . ?
S4 Si5 Si6 116.2(2) . . ?
S4 Si5 Si7 107.2(2) . . ?
S4 Si5 Si8 95.9(2) . . ?
Si7 Si5 Si6 115.8(2) . . ?
Si7 Si5 Si8 110.8(2) . . ?
Si8 Si5 Si6 109.1(2) . . ?
C48 Si6 Si5 114.2(5) . . ?
C48 Si6 C50 110.4(9) . . ?
C49 Si6 Si5 107.1(6) . . ?
C49 Si6 C48 106.6(9) . . ?
C49 Si6 C50 109.1(9) . . ?
C50 Si6 Si5 109.3(6) . . ?
C42 Si7 Si5 112.6(5) . . ?
C42 Si7 C43 106.5(8) . . ?
C43 Si7 Si5 106.6(6) . . ?
C44 Si7 Si5 108.0(7) . . ?
C44 Si7 C42 111.6(7) . . ?
C44 Si7 C43 111.5(10) . . ?
C45 Si8 Si5 113.2(7) . . ?
C45 Si8 C47 108.7(10) . . ?
C46 Si8 Si5 110.1(6) . . ?
C46 Si8 C45 109.1(8) . . ?
C46 Si8 C47 107.1(9) . . ?
C47 Si8 Si5 108.4(6) . . ?
C26 N3 Ge2 92.4(10) . . ?
C26 N3 C37 133.2(14) . . ?
C37 N3 Ge2 133.2(10) . . ?
C26 N4 Ge2 90.9(10) . . ?
C26 N4 C33 132.8(14) . . ?
C33 N4 Ge2 135.3(11) . . ?
N3 C26 Ge2 55.9(9) . . ?
N3 C26 N4 111.7(15) . . ?
N3 C26 C27 124.2(13) . . ?
N4 C26 Ge2 55.8(8) . . ?
N4 C26 C27 123.8(13) . . ?
C27 C26 Ge2 174.8(11) . . ?
C28 C27 C26 115.8(14) . . ?
C32 C27 C26 123.2(14) . . ?
C32 C27 C28 121.0(14) . . ?
C29 C28 C27 120.5(16) . . ?
C28 C29 C30 118.1(16) . . ?
C31 C30 C29 119.5(15) . . ?
C32 C31 C30 120.3(17) . . ?
C27 C32 C31 120.7(16) . . ?
N4 C33 C34 111.2(13) . . ?
N4 C33 C35 111.3(14) . . ?
N4 C33 C36 102.4(15) . . ?
C34 C33 C35 108.5(17) . . ?
C36 C33 C34 111.6(16) . . ?
C36 C33 C35 111.7(15) . . ?
N3 C37 C38 104.6(12) . . ?
N3 C37 C39 111.5(12) . . ?
C38 C37 C39 109.5(15) . . ?
C40 C37 N3 109.7(13) . . ?
C40 C37 C38 110.0(15) . . ?
C40 C37 C39 111.3(14) . . ?
S3 C41 Ge2 116.8(8) . . ?
S3 C41 S4 125.3(9) . . ?
S4 C41 Ge2 118.0(8) . . ?
N5 Ge3 C51 32.3(5) . . ?
N5 Ge3 C66 95.6(6) . . ?
N6 Ge3 N5 64.0(5) . . ?
N6 Ge3 C51 31.9(5) . . ?
N6 Ge3 C66 97.0(6) . . ?
C66 Ge3 C51 100.7(6) . . ?
C66 S6 Si9 107.9(6) . . ?
S6 Si9 Si10 111.5(2) . . ?
S6 Si9 Si11 109.7(2) . . ?
S6 Si9 Si12 95.3(2) . . ?
Si10 Si9 Si12 109.5(2) . . ?
Si11 Si9 Si10 118.5(2) . . ?
Si11 Si9 Si12 110.0(2) . . ?
C67 Si10 Si9 108.0(7) . . ?
C67 Si10 C69 109.9(11) . . ?
C68 Si10 Si9 114.0(5) . . ?
C68 Si10 C67 109.2(9) . . ?
C68 Si10 C69 107.5(9) . . ?
C69 Si10 Si9 108.3(6) . . ?
C70 Si11 Si9 113.2(6) . . ?
C71 Si11 Si9 106.9(7) . . ?
C71 Si11 C70 108.9(9) . . ?
C71 Si11 C72 109.0(10) . . ?
C72 Si11 Si9 109.4(7) . . ?
C72 Si11 C70 109.5(8) . . ?
C73 Si12 Si9 108.6(7) . . ?
C74 Si12 Si9 109.6(6) . . ?
C74 Si12 C73 106.8(10) . . ?
C75 Si12 Si9 113.8(9) . . ?
C75 Si12 C73 107.5(12) . . ?
C75 Si12 C74 110.4(9) . . ?
C51 N5 Ge3 93.3(9) . . ?
C51 N5 C58 131.9(13) . . ?
C58 N5 Ge3 134.6(10) . . ?
C51 N6 Ge3 95.2(9) . . ?
C51 N6 C62 129.0(13) . . ?
C62 N6 Ge3 134.1(10) . . ?
N5 C51 Ge3 54.4(7) . . ?
N5 C51 C52 125.9(13) . . ?
N6 C51 Ge3 52.8(7) . . ?
N6 C51 N5 106.6(12) . . ?
N6 C51 C52 127.1(13) . . ?
C52 C51 Ge3 179.0(12) . . ?
C53 C52 C51 122.0(16) . . ?
C53 C52 C57 119.8(16) . . ?
C57 C52 C51 118.2(15) . . ?
C52 C53 C54 121.8(19) . . ?
C55 C54 C53 119(2) . . ?
C54 C55 C56 119.8(18) . . ?
C57 C56 C55 120(2) . . ?
C56 C57 C52 119.4(19) . . ?
N5 C58 C59 105.2(15) . . ?
N5 C58 C60 111.8(15) . . ?
N5 C58 C61 110.4(14) . . ?
C60 C58 C59 109(2) . . ?
C60 C58 C61 112.6(18) . . ?
C61 C58 C59 107.6(15) . . ?
N6 C62 C63 106.8(15) . . ?
N6 C62 C64 113.6(14) . . ?
C63 C62 C64 114.4(18) . . ?
C65 C62 N6 112.2(13) . . ?
C65 C62 C63 107.4(17) . . ?
C65 C62 C64 102.3(16) . . ?
S5 C66 Ge3 117.0(8) . . ?
S5 C66 S6 123.1(10) . . ?
S6 C66 Ge3 119.9(9) . . ?
N7 Ge4 N8 65.7(5) . . ?
N7 Ge4 C76 32.0(4) . . ?
N7 Ge4 C91 94.9(5) . . ?
N8 Ge4 C76 33.7(4) . . ?
N8 Ge4 C91 95.7(5) . . ?
C91 Ge4 C76 98.0(5) . . ?
C91 S8 Si13 109.8(5) . . ?
S8 Si13 Si14 107.8(2) . . ?
S8 Si13 Si15 94.8(2) . . ?
S8 Si13 Si16 115.7(2) . . ?
Si14 Si13 Si15 111.2(2) . . ?
Si14 Si13 Si16 116.6(2) . . ?
Si16 Si13 Si15 108.7(2) . . ?
C95 Si14 Si13 113.4(5) . . ?
C95 Si14 C96 112.6(7) . . ?
C95 Si14 C97 107.4(9) . . ?
C96 Si14 Si13 107.6(6) . . ?
C97 Si14 Si13 108.2(7) . . ?
C97 Si14 C96 107.3(9) . . ?
C98 Si15 Si13 110.9(6) . . ?
C99 Si15 Si13 112.9(7) . . ?
C99 Si15 C98 107.9(8) . . ?
C100 Si15 Si13 106.2(6) . . ?
C100 Si15 C98 106.9(9) . . ?
C100 Si15 C99 112.0(9) . . ?
C92 Si16 Si13 114.4(6) . . ?
C92 Si16 C93 107.8(8) . . ?
C92 Si16 C94 109.8(8) . . ?
C93 Si16 Si13 106.5(6) . . ?
C94 Si16 Si13 110.9(6) . . ?
C94 Si16 C93 107.2(9) . . ?
C76 N7 Ge4 93.7(8) . . ?
C76 N7 C83 131.3(12) . . ?
C83 N7 Ge4 134.6(9) . . ?
C76 N8 Ge4 90.8(8) . . ?
C76 N8 C87 133.2(12) . . ?
C87 N8 Ge4 133.3(10) . . ?
N7 C76 Ge4 54.2(7) . . ?
N7 C76 N8 109.6(11) . . ?
N7 C76 C77 127.0(12) . . ?
N8 C76 Ge4 55.5(6) . . ?
N8 C76 C77 123.2(12) . . ?
C77 C76 Ge4 178.7(10) . . ?
C78 C77 C76 124.6(13) . . ?
C78 C77 C82 115.8(13) . . ?
C82 C77 C76 119.4(13) . . ?
C79 C78 C77 124.1(15) . . ?
C80 C79 C78 120.2(17) . . ?
C79 C80 C81 120.1(16) . . ?
C80 C81 C82 119.9(16) . . ?
C77 C82 C81 119.7(15) . . ?
N7 C83 C84 111.1(12) . . ?
N7 C83 C85 112.8(12) . . ?
N7 C83 C86 105.7(12) . . ?
C85 C83 C84 106.9(13) . . ?
C86 C83 C84 110.0(14) . . ?
C86 C83 C85 110.4(13) . . ?
N8 C87 C88 112.3(14) . . ?
N8 C87 C89 106.6(13) . . ?
N8 C87 C90 111.4(13) . . ?
C88 C87 C89 108.5(14) . . ?
C88 C87 C90 110.0(14) . . ?
C89 C87 C90 107.9(14) . . ?
S7 C91 Ge4 115.7(8) . . ?
S7 C91 S8 124.4(9) . . ?
S8 C91 Ge4 119.8(8) . . ?
N9 Ge5 N10 64.3(5) . . ?
N9 Ge5 C101 32.0(5) . . ?
N9 Ge5 C116 94.8(6) . . ?
N10 Ge5 C101 32.4(5) . . ?
N10 Ge5 C116 95.1(6) . . ?
C116 Ge5 C101 97.9(6) . . ?
C116 S10 Si17 106.4(6) . . ?
S10 Si17 Si18 114.3(2) . . ?
S10 Si17 Si19 94.3(2) . . ?
S10 Si17 Si20 109.0(2) . . ?
Si18 Si17 Si19 109.2(2) . . ?
Si18 Si17 Si20 117.4(2) . . ?
Si20 Si17 Si19 110.1(3) . . ?
C117 Si18 Si17 117.2(6) . . ?
C117 Si18 C118 107.2(9) . . ?
C117 Si18 C119 107.9(8) . . ?
C118 Si18 Si17 109.9(6) . . ?
C119 Si18 Si17 104.0(6) . . ?
C119 Si18 C118 110.7(9) . . ?
C120 Si19 Si17 110.0(8) . . ?
C120 Si19 C121 107.6(10) . . ?
C120 Si19 C122 108.8(13) . . ?
C121 Si19 Si17 114.0(7) . . ?
C121 Si19 C122 109.6(11) . . ?
C122 Si19 Si17 106.7(9) . . ?
C123 Si20 Si17 113.2(8) . . ?
C123 Si20 C124 107.5(9) . . ?
C123 Si20 C125 113.0(14) . . ?
C123 Si20 C12' 66(4) . . ?
C124 Si20 Si17 109.9(6) . . ?
C124 Si20 C125 107.3(14) . . ?
C125 Si20 Si17 105.7(12) . . ?
C12' Si20 Si17 118(4) . . ?
C12' Si20 C124 130(4) . . ?
C101 N9 Ge5 97.5(9) . . ?
C101 N9 C108 127.6(12) . . ?
C108 N9 Ge5 131.6(9) . . ?
C101 N10 Ge5 92.5(10) . . ?
C101 N10 C112 130.0(14) . . ?
C112 N10 Ge5 137.2(11) . . ?
N9 C101 Ge5 50.4(7) . . ?
N9 C101 N10 105.3(13) . . ?
N9 C101 C102 126.4(14) . . ?
N10 C101 Ge5 55.1(8) . . ?
N10 C101 C102 128.3(15) . . ?
C102 C101 Ge5 175.2(11) . . ?
C103 C102 C101 121.5(17) . . ?
C107 C102 C101 120.3(15) . . ?
C107 C102 C103 118.2(17) . . ?
C104 C103 C102 123(2) . . ?
C105 C104 C103 118.9(19) . . ?
C104 C105 C106 119.9(18) . . ?
C105 C106 C107 122(2) . . ?
C102 C107 C106 118.4(18) . . ?
N9 C108 C109 111.8(11) . . ?
N9 C108 C110 113.4(12) . . ?
C110 C108 C109 108.3(13) . . ?
C111 C108 N9 104.8(12) . . ?
C111 C108 C109 106.0(13) . . ?
C111 C108 C110 112.4(13) . . ?
N10 C112 C113 101.5(14) . . ?
N10 C112 C114 109.2(14) . . ?
N10 C112 C115 110.1(14) . . ?
C114 C112 C113 112.0(16) . . ?
C114 C112 C115 113.4(16) . . ?
C115 C112 C113 110.0(16) . . ?
S9 C116 Ge5 114.3(9) . . ?
S9 C116 S10 125.8(11) . . ?
S10 C116 Ge5 120.0(9) . . ?
Si20 C123 C12' 58(2) . . ?
Si20 C12' C123 56(2) . . ?
N11 Ge6 N12 64.1(5) . . ?
N11 Ge6 C126 32.0(5) . . ?
N11 Ge6 C141 97.2(6) . . ?
N12 Ge6 C126 32.2(5) . . ?
N12 Ge6 C141 95.3(6) . . ?
C141 Ge6 C126 99.6(6) . . ?
C141 S12 Si21 110.5(6) . . ?
S12 Si21 Si22 115.4(3) . . ?
S12 Si21 Si23 92.8(2) . . ?
S12 Si21 Si24 109.2(2) . . ?
Si22 Si21 Si23 111.3(2) . . ?
Si22 Si21 Si24 113.3(2) . . ?
Si24 Si21 Si23 113.1(2) . . ?
C142 Si22 Si21 113.7(5) . . ?
C142 Si22 C143 109.2(8) . . ?
C142 Si22 C144 110.2(10) . . ?
C143 Si22 Si21 105.0(6) . . ?
C144 Si22 Si21 109.4(8) . . ?
C144 Si22 C143 109.1(11) . . ?
C145 Si23 Si21 114.0(8) . . ?
C145 Si23 C146 105.4(9) . . ?
C145 Si23 C147 109.9(10) . . ?
C146 Si23 Si21 109.8(6) . . ?
C147 Si23 Si21 108.8(6) . . ?
C147 Si23 C146 108.9(9) . . ?
C149 Si24 Si21 107.8(9) . . ?
C149 Si24 C150 142(2) . . ?
C149 Si24 C151 108.2(12) . . ?
C148 Si24 Si21 118(2) . . ?
C148 Si24 C149 79(2) . . ?
C148 Si24 C150 106(3) . . ?
C150 Si24 Si21 103(2) . . ?
C151 Si24 Si21 111.9(8) . . ?
C153 Si24 Si21 113.8(9) . . ?
C153 Si24 C149 107.2(12) . . ?
C153 Si24 C151 107.8(11) . . ?
C126 N11 Ge6 94.9(10) . . ?
C126 N11 C133 131.7(14) . . ?
C133 N11 Ge6 133.3(11) . . ?
C126 N12 Ge6 93.6(9) . . ?
C126 N12 C137 132.5(14) . . ?
C137 N12 Ge6 133.3(11) . . ?
N11 C126 Ge6 53.1(8) . . ?
N11 C126 N12 107.0(13) . . ?
N11 C126 C127 127.2(14) . . ?
N12 C126 Ge6 54.2(8) . . ?
N12 C126 C127 125.8(13) . . ?
C127 C126 Ge6 175.3(11) . . ?
C128 C127 C126 119.6(14) . . ?
C132 C127 C126 120.8(14) . . ?
C132 C127 C128 119.5(14) . . ?
C129 C128 C127 119.4(17) . . ?
C128 C129 C130 120.7(18) . . ?
C131 C130 C129 120.0(16) . . ?
C130 C131 C132 121.7(17) . . ?
C127 C132 C131 118.5(15) . . ?
N11 C133 C134 113.0(13) . . ?
N11 C133 C135 110.4(14) . . ?
C134 C133 C135 106.3(16) . . ?
C136 C133 N11 105.4(15) . . ?
C136 C133 C134 109.2(17) . . ?
C136 C133 C135 112.6(14) . . ?
N12 C137 C138 106.9(14) . . ?
N12 C137 C139 114.0(16) . . ?
N12 C137 C140 108.2(14) . . ?
C138 C137 C140 109.7(17) . . ?
C139 C137 C138 106.5(19) . . ?
C139 C137 C140 111.3(18) . . ?
S11 C141 Ge6 112.5(9) . . ?
S11 C141 S12 127.3(11) . . ?
S12 C141 Ge6 120.0(8) . . ?

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
Ge1 N1 C1 N2 -6.0(12) . . . . ?
Ge1 N1 C1 C2 175.1(13) . . . . ?
Ge1 N1 C12 C13 150.3(12) . . . . ?
Ge1 N1 C12 C14 -85.7(15) . . . . ?
Ge1 N1 C12 C15 28.8(17) . . . . ?
Ge1 N2 C1 N1 5.6(12) . . . . ?
Ge1 N2 C1 C2 -175.4(13) . . . . ?
Ge1 N2 C8 C9 -1(2) . . . . ?
Ge1 N2 C8 C10 -120.8(17) . . . . ?
Ge1 N2 C8 C11 121.5(18) . . . . ?
Si1 S2 C16 Ge1 177.9(7) . . . . ?
Si1 S2 C16 S1 -2.4(11) . . . . ?
N1 C1 C2 C3 81.3(19) . . . . ?
N1 C1 C2 C7 -94.5(19) . . . . ?
N2 C1 C2 C3 -97.4(18) . . . . ?
N2 C1 C2 C7 86.8(19) . . . . ?
C1 N1 C12 C13 -54(2) . . . . ?
C1 N1 C12 C14 69.5(17) . . . . ?
C1 N1 C12 C15 -176.0(14) . . . . ?
C1 N2 C8 C9 171.5(16) . . . . ?
C1 N2 C8 C10 52(3) . . . . ?
C1 N2 C8 C11 -66(2) . . . . ?
C1 C2 C3 C4 -175.0(13) . . . . ?
C1 C2 C7 C6 177.2(15) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C5 C6 C7 C2 -5(3) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C8 N2 C1 Ge1 -175(2) . . . . ?
C8 N2 C1 N1 -169.3(16) . . . . ?
C8 N2 C1 C2 10(3) . . . . ?
C12 N1 C1 Ge1 -161.6(16) . . . . ?
C12 N1 C1 N2 -167.5(13) . . . . ?
C12 N1 C1 C2 14(2) . . . . ?
Ge2 N3 C26 N4 -0.4(14) . . . . ?
Ge2 N3 C26 C27 -173.7(13) . . . . ?
Ge2 N3 C37 C38 -15(2) . . . . ?
Ge2 N3 C37 C39 -133.2(14) . . . . ?
Ge2 N3 C37 C40 103.0(15) . . . . ?
Ge2 N4 C26 N3 0.4(14) . . . . ?
Ge2 N4 C26 C27 173.7(13) . . . . ?
Ge2 N4 C33 C34 107.0(17) . . . . ?
Ge2 N4 C33 C35 -131.9(15) . . . . ?
Ge2 N4 C33 C36 -12(2) . . . . ?
Si5 S4 C41 Ge2 -177.5(6) . . . . ?
Si5 S4 C41 S3 1.7(12) . . . . ?
N3 C26 C27 C28 -85(2) . . . . ?
N3 C26 C27 C32 93(2) . . . . ?
N4 C26 C27 C28 102.1(18) . . . . ?
N4 C26 C27 C32 -80(2) . . . . ?
C26 N3 C37 C38 -178.3(18) . . . . ?
C26 N3 C37 C39 63(2) . . . . ?
C26 N3 C37 C40 -60(2) . . . . ?
C26 N4 C33 C34 -58(3) . . . . ?
C26 N4 C33 C35 63(2) . . . . ?
C26 N4 C33 C36 -177.5(18) . . . . ?
C26 C27 C28 C29 176.0(14) . . . . ?
C26 C27 C32 C31 -177.2(14) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C27 C32 C31 1(2) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C30 C31 C32 C27 -1(3) . . . . ?
C32 C27 C28 C29 -2(2) . . . . ?
C33 N4 C26 Ge2 170(2) . . . . ?
C33 N4 C26 N3 170.1(16) . . . . ?
C33 N4 C26 C27 -17(3) . . . . ?
C37 N3 C26 Ge2 168(2) . . . . ?
C37 N3 C26 N4 167.5(15) . . . . ?
C37 N3 C26 C27 -6(3) . . . . ?
Ge3 N5 C51 N6 -8.6(12) . . . . ?
Ge3 N5 C51 C52 178.8(14) . . . . ?
Ge3 N5 C58 C59 12(2) . . . . ?
Ge3 N5 C58 C60 129.9(17) . . . . ?
Ge3 N5 C58 C61 -103.9(17) . . . . ?
Ge3 N6 C51 N5 8.7(13) . . . . ?
Ge3 N6 C51 C52 -178.7(14) . . . . ?
Ge3 N6 C62 C63 -24(2) . . . . ?
Ge3 N6 C62 C64 -150.6(14) . . . . ?
Ge3 N6 C62 C65 93.9(18) . . . . ?
Si9 S6 C66 Ge3 -176.1(7) . . . . ?
Si9 S6 C66 S5 4.4(12) . . . . ?
N5 C51 C52 C53 87(2) . . . . ?
N5 C51 C52 C57 -94(2) . . . . ?
N6 C51 C52 C53 -84(2) . . . . ?
N6 C51 C52 C57 95(2) . . . . ?
C51 N5 C58 C59 -175.7(18) . . . . ?
C51 N5 C58 C60 -58(3) . . . . ?
C51 N5 C58 C61 69(2) . . . . ?
C51 N6 C62 C63 174.7(19) . . . . ?
C51 N6 C62 C64 48(2) . . . . ?
C51 N6 C62 C65 -68(2) . . . . ?
C51 C52 C53 C54 177.4(17) . . . . ?
C51 C52 C57 C56 -177.5(16) . . . . ?
C52 C53 C54 C55 0(3) . . . . ?
C53 C52 C57 C56 1(3) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C57 -2(3) . . . . ?
C55 C56 C57 C52 0(3) . . . . ?
C57 C52 C53 C54 -1(3) . . . . ?
C58 N5 C51 Ge3 -174.7(19) . . . . ?
C58 N5 C51 N6 176.8(15) . . . . ?
C58 N5 C51 C52 4(3) . . . . ?
C62 N6 C51 Ge3 167.0(19) . . . . ?
C62 N6 C51 N5 175.7(15) . . . . ?
C62 N6 C51 C52 -12(3) . . . . ?
Ge4 N7 C76 N8 4.7(11) . . . . ?
Ge4 N7 C76 C77 179.3(12) . . . . ?
Ge4 N7 C83 C84 -108.0(15) . . . . ?
Ge4 N7 C83 C85 131.9(13) . . . . ?
Ge4 N7 C83 C86 11.2(18) . . . . ?
Ge4 N8 C76 N7 -4.6(11) . . . . ?
Ge4 N8 C76 C77 -179.5(12) . . . . ?
Ge4 N8 C87 C88 -102.0(15) . . . . ?
Ge4 N8 C87 C89 17(2) . . . . ?
Ge4 N8 C87 C90 134.1(13) . . . . ?
Si13 S8 C91 Ge4 179.9(6) . . . . ?
Si13 S8 C91 S7 -2.6(12) . . . . ?
N7 C76 C77 C78 -98.0(19) . . . . ?
N7 C76 C77 C82 86.5(19) . . . . ?
N8 C76 C77 C78 76(2) . . . . ?
N8 C76 C77 C82 -99.6(17) . . . . ?
C76 N7 C83 C84 62(2) . . . . ?
C76 N7 C83 C85 -58(2) . . . . ?
C76 N7 C83 C86 -178.6(14) . . . . ?
C76 N8 C87 C88 54(2) . . . . ?
C76 N8 C87 C89 172.5(15) . . . . ?
C76 N8 C87 C90 -70(2) . . . . ?
C76 C77 C78 C79 -178.4(15) . . . . ?
C76 C77 C82 C81 177.2(14) . . . . ?
C77 C78 C79 C80 4(3) . . . . ?
C78 C77 C82 C81 1(2) . . . . ?
C78 C79 C80 C81 -3(3) . . . . ?
C79 C80 C81 C82 2(3) . . . . ?
C80 C81 C82 C77 -1(3) . . . . ?
C82 C77 C78 C79 -3(2) . . . . ?
C83 N7 C76 Ge4 -173.0(17) . . . . ?
C83 N7 C76 N8 -168.3(13) . . . . ?
C83 N7 C76 C77 6(2) . . . . ?
C87 N8 C76 Ge4 -162.7(19) . . . . ?
C87 N8 C76 N7 -167.3(15) . . . . ?
C87 N8 C76 C77 18(2) . . . . ?
Ge5 N9 C101 N10 5.7(12) . . . . ?
Ge5 N9 C101 C102 -175.3(14) . . . . ?
Ge5 N9 C108 C109 -147.6(11) . . . . ?
Ge5 N9 C108 C110 89.7(15) . . . . ?
Ge5 N9 C108 C111 -33.2(16) . . . . ?
Ge5 N10 C101 N9 -5.3(11) . . . . ?
Ge5 N10 C101 C102 175.7(15) . . . . ?
Ge5 N10 C112 C113 2(2) . . . . ?
Ge5 N10 C112 C114 -116.4(17) . . . . ?
Ge5 N10 C112 C115 118.6(16) . . . . ?
Si17 S10 C116 Ge5 -179.3(7) . . . . ?
Si17 S10 C116 S9 -0.3(14) . . . . ?
Si17 Si20 C123 C12' -111(5) . . . . ?
Si17 Si20 C12' C123 105(3) . . . . ?
N9 C101 C102 C103 -84(2) . . . . ?
N9 C101 C102 C107 96(2) . . . . ?
N10 C101 C102 C103 94(2) . . . . ?
N10 C101 C102 C107 -85(2) . . . . ?
C101 N9 C108 C109 57.6(18) . . . . ?
C101 N9 C108 C110 -65.2(18) . . . . ?
C101 N9 C108 C111 172.0(14) . . . . ?
C101 N10 C112 C113 -170.9(17) . . . . ?
C101 N10 C112 C114 71(2) . . . . ?
C101 N10 C112 C115 -54(2) . . . . ?
C101 C102 C103 C104 177.6(17) . . . . ?
C101 C102 C107 C106 -178.0(17) . . . . ?
C102 C103 C104 C105 3(3) . . . . ?
C103 C102 C107 C106 2(3) . . . . ?
C103 C104 C105 C106 -3(3) . . . . ?
C104 C105 C106 C107 2(3) . . . . ?
C105 C106 C107 C102 -2(3) . . . . ?
C107 C102 C103 C104 -3(3) . . . . ?
C108 N9 C101 Ge5 161.3(15) . . . . ?
C108 N9 C101 N10 166.9(12) . . . . ?
C108 N9 C101 C102 -14(2) . . . . ?
C112 N10 C101 Ge5 175(2) . . . . ?
C112 N10 C101 N9 169.9(15) . . . . ?
C112 N10 C101 C102 -9(3) . . . . ?
C124 Si20 C123 C12' 127(5) . . . . ?
C124 Si20 C12' C123 -93(4) . . . . ?
Ge6 N11 C126 N12 6.0(13) . . . . ?
Ge6 N11 C126 C127 -174.2(14) . . . . ?
Ge6 N11 C133 C134 -134.6(15) . . . . ?
Ge6 N11 C133 C135 106.5(16) . . . . ?
Ge6 N11 C133 C136 -15(2) . . . . ?
Ge6 N12 C126 N11 -5.9(13) . . . . ?
Ge6 N12 C126 C127 174.3(14) . . . . ?
Ge6 N12 C137 C138 30(2) . . . . ?
Ge6 N12 C137 C139 147.4(18) . . . . ?
Ge6 N12 C137 C140 -88.2(17) . . . . ?
Si21 S12 C141 Ge6 -178.5(7) . . . . ?
Si21 S12 C141 S11 7.4(15) . . . . ?
N11 C126 C127 C128 -93(2) . . . . ?
N11 C126 C127 C132 91(2) . . . . ?
N12 C126 C127 C128 87(2) . . . . ?
N12 C126 C127 C132 -90(2) . . . . ?
C126 N11 C133 C134 50(2) . . . . ?
C126 N11 C133 C135 -68(2) . . . . ?
C126 N11 C133 C136 169.7(17) . . . . ?
C126 N12 C137 C138 -161.7(18) . . . . ?
C126 N12 C137 C139 -44(3) . . . . ?
C126 N12 C137 C140 80(2) . . . . ?
C126 C127 C128 C129 -177.7(18) . . . . ?
C126 C127 C132 C131 176.2(14) . . . . ?
C127 C128 C129 C130 3(3) . . . . ?
C128 C127 C132 C131 0(2) . . . . ?
C128 C129 C130 C131 -4(4) . . . . ?
C129 C130 C131 C132 3(3) . . . . ?
C130 C131 C132 C127 0(3) . . . . ?
C132 C127 C128 C129 -1(3) . . . . ?
C133 N11 C126 Ge6 176(2) . . . . ?
C133 N11 C126 N12 -177.7(15) . . . . ?
C133 N11 C126 C127 2(3) . . . . ?
C137 N12 C126 Ge6 -171.5(19) . . . . ?
C137 N12 C126 N11 -177.5(15) . . . . ?
C137 N12 C126 C127 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70463
2 0.29537

# start Validation Reply Form
_vrf_PLAT341_mo_LGeCS2SiTMS3_UV_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02603 Ang.  
RESPONSE: This alert can be attributed to the poor-quality diffraction data 
from not-so-good single crystals. The single crystals were very tiny and fragile.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LGeSulfurSiTMS3_2_b
_database_code_depnum_ccdc_archive 'CCDC 2339967'
loop_
_audit_author_name
_audit_author_address
'Ajithkumar V S'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H50 Ge N2 S Si4'
_chemical_formula_sum            'C96 H200 Ge4 N8 S4 Si16'
_chemical_formula_weight         2334.67

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'
Ge Ge 0.1547 1.8001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   21.115(2)
_cell_length_b                   9.6030(11)
_cell_length_c                   16.2157(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.596(4)
_cell_angle_gamma                90
_cell_volume                     3281.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16370
_cell_measurement_theta_min      0.895
_cell_measurement_theta_max      0.933

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray source'
_diffrn_measurement_device_type  'Photon II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 0.7484
_diffrn_reflns_number            136918
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16323
_reflns_number_gt                13533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+4.8003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.426(13)
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         16323
_refine_ls_number_parameters     610
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003

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 0.27719(3) 0.32118(11) 0.50724(3) 0.0158(2) Uani 1 1 d . . . . .
Ge1' Ge 0.72596(3) 0.82226(12) 0.49298(4) 0.0177(2) Uani 1 1 d . . . . .
S1 S 0.28181(13) 0.5078(3) 0.57376(18) 0.0254(6) Uani 1 1 d . . . . .
S1' S 0.72120(14) 1.0066(3) 0.4287(2) 0.0325(7) Uani 1 1 d . . . . .
Si1 Si 0.17523(13) 0.2118(3) 0.48128(16) 0.0165(5) Uani 1 1 d . . . . .
Si1' Si 0.82820(12) 0.7136(3) 0.52077(17) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.3455(4) 0.1875(9) 0.5334(5) 0.0169(17) Uani 1 1 d . . . . .
N1' N 0.6551(4) 0.6865(10) 0.4658(5) 0.0214(19) Uani 1 1 d . . . . .
C1 C 0.3726(4) 0.2099(10) 0.4674(5) 0.0126(16) Uani 1 1 d . . . . .
C1' C 0.6299(5) 0.7109(11) 0.5425(6) 0.0190(19) Uani 1 1 d . . . . .
Si2 Si 0.11769(13) 0.2643(3) 0.59674(17) 0.0184(6) Uani 1 1 d . . . . .
Si2' Si 0.88412(14) 0.8232(3) 0.63296(19) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3365(4) 0.3041(9) 0.4220(5) 0.0213(18) Uani 1 1 d . . . . .
N2' N 0.6645(3) 0.8017(9) 0.5839(4) 0.0135(15) Uani 1 1 d . . . . .
C2 C 0.4322(4) 0.1384(11) 0.4352(6) 0.0178(19) Uani 1 1 d . . . . .
C2' C 0.5707(5) 0.6475(11) 0.5626(6) 0.019(2) Uani 1 1 d . . . . .
Si3 Si 0.12000(14) 0.3224(3) 0.36766(18) 0.0212(6) Uani 1 1 d . . . . .
Si3' Si 0.88625(13) 0.7655(3) 0.40404(18) 0.0209(6) Uani 1 1 d . . . . .
C3 C 0.4929(4) 0.1937(11) 0.4648(6) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.494987 0.273827 0.499210 0.026 Uiso 1 1 calc R U . . .
C3' C 0.5736(5) 0.5225(11) 0.6150(6) 0.019(2) Uani 1 1 d . . . . .
H3' H 0.613687 0.488632 0.636026 0.022 Uiso 1 1 calc R U . . .
Si4 Si 0.17657(14) -0.0295(3) 0.45475(19) 0.0220(6) Uani 1 1 d . . . . .
Si4' Si 0.82737(13) 0.4719(3) 0.54698(19) 0.0200(6) Uani 1 1 d . . . . .
C4 C 0.5473(5) 0.1311(11) 0.4433(5) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.587957 0.165741 0.461459 0.026 Uiso 1 1 calc R U . . .
C4' C 0.5202(4) 0.4549(11) 0.6340(6) 0.0191(19) Uani 1 1 d . . . . .
H4' H 0.522774 0.371151 0.665201 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5399(5) 0.0086(12) 0.3911(6) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.576685 -0.039677 0.375855 0.031 Uiso 1 1 calc R U . . .
C5' C 0.4579(4) 0.5126(12) 0.6055(6) 0.022(2) Uani 1 1 d . . . . .
H5' H 0.419472 0.468495 0.618455 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4858(5) -0.0356(13) 0.3654(6) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.483233 -0.113341 0.329200 0.037 Uiso 1 1 calc R U . . .
C6' C 0.4575(4) 0.6265(12) 0.5618(7) 0.031(3) Uani 1 1 d . . . . .
H6' H 0.417479 0.664487 0.543687 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4283(5) 0.0278(13) 0.3892(6) 0.025(2) Uani 1 1 d . . . . .
H1 H 0.391(3) -0.014(7) 0.378(4) 0.038 Uiso 1 1 d . U . . .
C7' C 0.5130(5) 0.6982(11) 0.5393(6) 0.025(2) Uani 1 1 d . . . . .
H7' H 0.509185 0.781642 0.507944 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3666(4) 0.0900(11) 0.5995(5) 0.0162(18) Uani 1 1 d . . . . .
C8' C 0.6396(5) 0.5942(10) 0.3927(6) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.4297(5) 0.1405(14) 0.6481(7) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.464119 0.143619 0.610346 0.055 Uiso 1 1 calc R U . . .
H9B H 0.440814 0.075641 0.693307 0.055 Uiso 1 1 calc R U . . .
H9C H 0.423141 0.233722 0.670691 0.055 Uiso 1 1 calc R U . . .
C9' C 0.6903(5) 0.6027(12) 0.3390(7) 0.024(2) Uani 1 1 d . . . . .
H9'A H 0.680663 0.543961 0.290353 0.036 Uiso 1 1 calc R U . . .
H9'B H 0.729618 0.570400 0.368156 0.036 Uiso 1 1 calc R U . . .
H9'C H 0.695466 0.699438 0.321430 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3693(6) -0.0634(12) 0.5719(7) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.329577 -0.088077 0.540850 0.048 Uiso 1 1 calc R U . . .
H10B H 0.375139 -0.123440 0.620698 0.048 Uiso 1 1 calc R U . . .
H10C H 0.404916 -0.076333 0.536735 0.048 Uiso 1 1 calc R U . . .
C10' C 0.6318(6) 0.4472(13) 0.4228(7) 0.033(3) Uani 1 1 d . . . . .
H10D H 0.624276 0.384843 0.375387 0.049 Uiso 1 1 calc R U . . .
H10E H 0.595549 0.442788 0.457708 0.049 Uiso 1 1 calc R U . . .
H10F H 0.670365 0.418354 0.455036 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3138(6) 0.1093(13) 0.6653(7) 0.029(2) Uani 1 1 d . . . . .
H11D H 0.271928 0.086149 0.639325 0.043 Uiso 1 1 calc R U . . .
H11E H 0.313762 0.206222 0.684310 0.043 Uiso 1 1 calc R U . . .
H11F H 0.323273 0.047517 0.712540 0.043 Uiso 1 1 calc R U . . .
C11' C 0.5775(6) 0.6335(13) 0.3528(7) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.577875 0.732548 0.338282 0.056 Uiso 1 1 calc R U . . .
H11B H 0.544180 0.616143 0.390940 0.056 Uiso 1 1 calc R U . . .
H11C H 0.569180 0.577893 0.302588 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3501(4) 0.3701(11) 0.3428(6) 0.0169(18) Uani 1 1 d . . . . .
C12' C 0.6537(5) 0.8809(11) 0.6611(6) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.2987(5) 0.4898(11) 0.3308(6) 0.025(2) Uani 1 1 d . . . . .
H13A H 0.303062 0.535617 0.277430 0.037 Uiso 1 1 calc R U . . .
H13B H 0.305223 0.558336 0.375335 0.037 Uiso 1 1 calc R U . . .
H13C H 0.256154 0.449665 0.332189 0.037 Uiso 1 1 calc R U . . .
C13' C 0.6564(6) 0.7764(13) 0.7290(6) 0.033(3) Uani 1 1 d . . . . .
H13D H 0.620941 0.711121 0.720545 0.049 Uiso 1 1 calc R U . . .
H13E H 0.653596 0.824056 0.782083 0.049 Uiso 1 1 calc R U . . .
H13F H 0.696588 0.725190 0.729113 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3466(6) 0.2734(12) 0.2661(6) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.345879 0.330052 0.215743 0.039 Uiso 1 1 calc R U . . .
H14B H 0.307972 0.216853 0.265743 0.039 Uiso 1 1 calc R U . . .
H14C H 0.383828 0.212168 0.268177 0.039 Uiso 1 1 calc R U . . .
C14' C 0.5900(6) 0.9529(14) 0.6546(8) 0.038(3) Uani 1 1 d . . . . .
H14D H 0.585830 1.006897 0.603286 0.057 Uiso 1 1 calc R U . . .
H14E H 0.586696 1.015430 0.701911 0.057 Uiso 1 1 calc R U . . .
H14F H 0.556139 0.883080 0.654475 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4142(5) 0.4481(13) 0.3489(7) 0.030(3) Uani 1 1 d . . . . .
H15D H 0.448857 0.380893 0.357659 0.045 Uiso 1 1 calc R U . . .
H15E H 0.415003 0.513553 0.395295 0.045 Uiso 1 1 calc R U . . .
H15F H 0.419299 0.499412 0.297470 0.045 Uiso 1 1 calc R U . . .
C15' C 0.7069(5) 0.9771(12) 0.6746(7) 0.028(2) Uani 1 1 d . . . . .
H15A H 0.746563 0.924125 0.681705 0.043 Uiso 1 1 calc R U . . .
H15B H 0.701199 1.032486 0.724327 0.043 Uiso 1 1 calc R U . . .
H15C H 0.708725 1.039132 0.626816 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1617(5) 0.2324(13) 0.7002(6) 0.028(2) Uani 1 1 d . . . . .
H16A H 0.173197 0.133705 0.705124 0.042 Uiso 1 1 calc R U . . .
H16B H 0.134475 0.257622 0.744651 0.042 Uiso 1 1 calc R U . . .
H16C H 0.200314 0.289297 0.704561 0.042 Uiso 1 1 calc R U . . .
C16' C 0.8198(6) 0.3659(13) 0.4492(8) 0.038(3) Uani 1 1 d . . . . .
H16D H 0.787449 0.407542 0.410829 0.058 Uiso 1 1 calc R U . . .
H16E H 0.807298 0.270475 0.462305 0.058 Uiso 1 1 calc R U . . .
H16F H 0.860608 0.364370 0.423667 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0442(5) 0.1505(14) 0.5912(8) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.022503 0.158528 0.536207 0.057 Uiso 1 1 calc R U . . .
H17B H 0.015692 0.180810 0.633053 0.057 Uiso 1 1 calc R U . . .
H17C H 0.056560 0.053346 0.601446 0.057 Uiso 1 1 calc R U . . .
C17' C 0.7619(5) 0.4316(12) 0.6103(7) 0.033(3) Uani 1 1 d . . . . .
H17D H 0.723296 0.477645 0.587386 0.049 Uiso 1 1 calc R U . . .
H17E H 0.771859 0.464694 0.666837 0.049 Uiso 1 1 calc R U . . .
H17F H 0.755168 0.330614 0.611026 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0947(5) 0.4540(11) 0.5946(7) 0.024(2) Uani 1 1 d . . . . .
H18D H 0.131717 0.510772 0.583441 0.035 Uiso 1 1 calc R U . . .
H18E H 0.079280 0.480352 0.648234 0.035 Uiso 1 1 calc R U . . .
H18F H 0.061039 0.469385 0.551164 0.035 Uiso 1 1 calc R U . . .
C18' C 0.9056(6) 0.4196(12) 0.5995(8) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.906727 0.318234 0.606528 0.053 Uiso 1 1 calc R U . . .
H18B H 0.910661 0.464594 0.653765 0.053 Uiso 1 1 calc R U . . .
H18C H 0.940075 0.448624 0.565673 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0319(4) 0.2822(13) 0.3703(8) 0.031(3) Uani 1 1 d . . . . .
H19A H 0.009441 0.317532 0.319856 0.046 Uiso 1 1 calc R U . . .
H19B H 0.015031 0.327102 0.418572 0.046 Uiso 1 1 calc R U . . .
H19C H 0.025828 0.181235 0.373837 0.046 Uiso 1 1 calc R U . . .
C19' C 0.8587(6) 0.7535(13) 0.7350(6) 0.032(3) Uani 1 1 d . . . . .
H19D H 0.812358 0.758287 0.735846 0.048 Uiso 1 1 calc R U . . .
H19E H 0.878012 0.809716 0.780355 0.048 Uiso 1 1 calc R U . . .
H19F H 0.872496 0.656535 0.741703 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1450(5) 0.2565(13) 0.2678(7) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.113520 0.282996 0.223596 0.049 Uiso 1 1 calc R U . . .
H20B H 0.148584 0.154800 0.270048 0.049 Uiso 1 1 calc R U . . .
H20C H 0.186281 0.296749 0.256601 0.049 Uiso 1 1 calc R U . . .
C20' C 0.8752(5) 1.0209(10) 0.6253(7) 0.029(2) Uani 1 1 d . . . . .
H20D H 0.906792 1.065596 0.663472 0.043 Uiso 1 1 calc R U . . .
H20E H 0.832526 1.047731 0.639719 0.043 Uiso 1 1 calc R U . . .
H20F H 0.881785 1.050857 0.568653 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1283(5) 0.5117(12) 0.3712(7) 0.030(2) Uani 1 1 d . . . . .
H21A H 0.171739 0.536021 0.390881 0.045 Uiso 1 1 calc R U . . .
H21B H 0.098385 0.550478 0.408955 0.045 Uiso 1 1 calc R U . . .
H21C H 0.119251 0.550197 0.315767 0.045 Uiso 1 1 calc R U . . .
C21' C 0.9705(5) 0.7876(13) 0.6290(7) 0.032(3) Uani 1 1 d . . . . .
H21D H 0.984606 0.816007 0.575075 0.048 Uiso 1 1 calc R U . . .
H21E H 0.978379 0.687859 0.637137 0.048 Uiso 1 1 calc R U . . .
H21F H 0.993994 0.840317 0.672712 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1830(5) -0.1404(11) 0.5491(6) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.176320 -0.238127 0.533472 0.042 Uiso 1 1 calc R U . . .
H22B H 0.150819 -0.111920 0.586665 0.042 Uiso 1 1 calc R U . . .
H22C H 0.225331 -0.129520 0.576799 0.042 Uiso 1 1 calc R U . . .
C22' C 0.9114(5) 0.9515(12) 0.4014(7) 0.028(2) Uani 1 1 d . . . . .
H22D H 0.939889 0.965006 0.356622 0.043 Uiso 1 1 calc R U . . .
H22E H 0.933551 0.976244 0.454225 0.043 Uiso 1 1 calc R U . . .
H22F H 0.873901 1.010885 0.391824 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0990(5) -0.0748(12) 0.3971(7) 0.029(2) Uani 1 1 d . . . . .
H23D H 0.095406 -0.024084 0.344548 0.043 Uiso 1 1 calc R U . . .
H23E H 0.063726 -0.048757 0.430455 0.043 Uiso 1 1 calc R U . . .
H23F H 0.097473 -0.175213 0.386220 0.043 Uiso 1 1 calc R U . . .
C23' C 0.9587(5) 0.6536(12) 0.4069(7) 0.028(2) Uani 1 1 d . . . . .
H23A H 0.946602 0.556189 0.414652 0.042 Uiso 1 1 calc R U . . .
H23B H 0.988077 0.682800 0.452863 0.042 Uiso 1 1 calc R U . . .
H23C H 0.979384 0.663188 0.354802 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2426(4) -0.0711(12) 0.3832(6) 0.022(2) Uani 1 1 d . . . . .
H24A H 0.238730 -0.168115 0.364758 0.034 Uiso 1 1 calc R U . . .
H24B H 0.283967 -0.057459 0.413055 0.034 Uiso 1 1 calc R U . . .
H24C H 0.239061 -0.009177 0.335114 0.034 Uiso 1 1 calc R U . . .
C24' C 0.8410(5) 0.7206(14) 0.3073(7) 0.033(3) Uani 1 1 d . . . . .
H24D H 0.868687 0.727411 0.261169 0.050 Uiso 1 1 calc R U . . .
H24E H 0.805324 0.785255 0.298253 0.050 Uiso 1 1 calc R U . . .
H24F H 0.824860 0.625293 0.310868 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.930(8) . ?
Ge1 N1 1.957(9) . ?
Ge1 S1 2.091(3) . ?
Ge1 C1 2.404(8) . ?
Ge1 Si1 2.409(3) . ?
Ge1' N1' 2.013(8) . ?
Ge1' N2' 2.034(7) . ?
Ge1' S1' 2.053(3) . ?
Ge1' Si1' 2.414(3) . ?
Ge1' C1' 2.471(10) . ?
Si1 Si2 2.350(4) . ?
Si1 Si4 2.358(4) . ?
Si1 Si3 2.369(4) . ?
Si1' Si2' 2.354(4) . ?
Si1' Si4' 2.360(4) . ?
Si1' Si3' 2.372(4) . ?
N1 C1 1.264(12) . ?
N1 C8 1.470(12) . ?
N1' C1' 1.403(12) . ?
N1' C8' 1.500(12) . ?
C1 N2 1.368(12) . ?
C1 C2 1.553(13) . ?
C1' N2' 1.297(13) . ?
C1' C2' 1.446(14) . ?
Si2 C18 1.885(11) . ?
Si2 C16 1.892(10) . ?
Si2 C17 1.894(12) . ?
Si2' C21' 1.861(12) . ?
Si2' C19' 1.894(10) . ?
Si2' C20' 1.912(10) . ?
N2 C12 1.475(12) . ?
N2' C12' 1.494(12) . ?
C2 C7 1.298(16) . ?
C2 C3 1.441(12) . ?
C2' C7' 1.344(15) . ?
C2' C3' 1.469(14) . ?
Si3 C21 1.827(12) . ?
Si3 C20 1.847(12) . ?
Si3 C19 1.903(10) . ?
Si3' C24' 1.836(12) . ?
Si3' C22' 1.864(12) . ?
Si3' C23' 1.867(11) . ?
C3 C4 1.360(14) . ?
C3' C4' 1.354(14) . ?
Si4 C22 1.862(10) . ?
Si4 C23 1.886(10) . ?
Si4 C24 1.912(9) . ?
Si4' C17' 1.815(11) . ?
Si4' C18' 1.878(12) . ?
Si4' C16' 1.882(13) . ?
C4 C5 1.452(14) . ?
C4' C5' 1.475(14) . ?
C5 C6 1.264(15) . ?
C5' C6' 1.302(16) . ?
C6 C7 1.433(15) . ?
C6' C7' 1.426(13) . ?
C8 C10 1.542(15) . ?
C8 C9 1.581(14) . ?
C8 C11 1.602(14) . ?
C8' C9' 1.424(14) . ?
C8' C11' 1.474(15) . ?
C8' C10' 1.507(15) . ?
C12 C15 1.544(14) . ?
C12 C14 1.551(13) . ?
C12 C13 1.585(13) . ?
C12' C15' 1.461(15) . ?
C12' C13' 1.489(15) . ?
C12' C14' 1.509(16) . ?

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
N2 Ge1 N1 66.3(3) . . ?
N2 Ge1 S1 115.5(3) . . ?
N1 Ge1 S1 116.1(3) . . ?
N2 Ge1 C1 34.6(3) . . ?
N1 Ge1 C1 31.6(3) . . ?
S1 Ge1 C1 120.5(2) . . ?
N2 Ge1 Si1 116.8(3) . . ?
N1 Ge1 Si1 113.0(3) . . ?
S1 Ge1 Si1 118.43(11) . . ?
C1 Ge1 Si1 120.9(2) . . ?
N1' Ge1' N2' 66.2(3) . . ?
N1' Ge1' S1' 115.8(3) . . ?
N2' Ge1' S1' 116.0(3) . . ?
N1' Ge1' Si1' 113.9(3) . . ?
N2' Ge1' Si1' 115.2(2) . . ?
S1' Ge1' Si1' 118.81(11) . . ?
N1' Ge1' C1' 34.6(3) . . ?
N2' Ge1' C1' 31.6(3) . . ?
S1' Ge1' C1' 121.5(2) . . ?
Si1' Ge1' C1' 119.7(2) . . ?
Si2 Si1 Si4 111.64(15) . . ?
Si2 Si1 Si3 105.65(16) . . ?
Si4 Si1 Si3 108.04(15) . . ?
Si2 Si1 Ge1 105.57(13) . . ?
Si4 Si1 Ge1 116.08(14) . . ?
Si3 Si1 Ge1 109.36(13) . . ?
Si2' Si1' Si4' 108.02(15) . . ?
Si2' Si1' Si3' 105.29(15) . . ?
Si4' Si1' Si3' 111.12(16) . . ?
Si2' Si1' Ge1' 110.51(14) . . ?
Si4' Si1' Ge1' 116.22(13) . . ?
Si3' Si1' Ge1' 105.14(13) . . ?
C1 N1 C8 126.4(8) . . ?
C1 N1 Ge1 94.1(6) . . ?
C8 N1 Ge1 139.6(6) . . ?
C1' N1' C8' 136.4(8) . . ?
C1' N1' Ge1' 90.9(6) . . ?
C8' N1' Ge1' 132.7(6) . . ?
N1 C1 N2 107.6(8) . . ?
N1 C1 C2 129.0(8) . . ?
N2 C1 C2 123.2(8) . . ?
N1 C1 Ge1 54.3(5) . . ?
N2 C1 Ge1 53.4(5) . . ?
C2 C1 Ge1 176.0(6) . . ?
N2' C1' N1' 109.8(9) . . ?
N2' C1' C2' 129.3(9) . . ?
N1' C1' C2' 120.7(9) . . ?
N2' C1' Ge1' 55.3(5) . . ?
N1' C1' Ge1' 54.5(5) . . ?
C2' C1' Ge1' 173.9(7) . . ?
C18 Si2 C16 106.5(5) . . ?
C18 Si2 C17 110.3(5) . . ?
C16 Si2 C17 107.7(6) . . ?
C18 Si2 Si1 109.8(4) . . ?
C16 Si2 Si1 115.0(3) . . ?
C17 Si2 Si1 107.5(4) . . ?
C21' Si2' C19' 107.3(5) . . ?
C21' Si2' C20' 105.8(5) . . ?
C19' Si2' C20' 112.1(6) . . ?
C21' Si2' Si1' 109.7(4) . . ?
C19' Si2' Si1' 111.2(4) . . ?
C20' Si2' Si1' 110.5(4) . . ?
C1 N2 C12 128.3(8) . . ?
C1 N2 Ge1 92.0(6) . . ?
C12 N2 Ge1 139.2(7) . . ?
C1' N2' C12' 131.6(8) . . ?
C1' N2' Ge1' 93.1(6) . . ?
C12' N2' Ge1' 134.1(7) . . ?
C7 C2 C3 121.1(9) . . ?
C7 C2 C1 122.0(9) . . ?
C3 C2 C1 116.6(9) . . ?
C7' C2' C1' 124.4(10) . . ?
C7' C2' C3' 117.5(9) . . ?
C1' C2' C3' 118.0(9) . . ?
C21 Si3 C20 109.7(6) . . ?
C21 Si3 C19 107.0(5) . . ?
C20 Si3 C19 106.5(5) . . ?
C21 Si3 Si1 112.3(4) . . ?
C20 Si3 Si1 112.0(4) . . ?
C19 Si3 Si1 109.0(4) . . ?
C24' Si3' C22' 109.8(6) . . ?
C24' Si3' C23' 105.5(6) . . ?
C22' Si3' C23' 108.5(5) . . ?
C24' Si3' Si1' 111.4(4) . . ?
C22' Si3' Si1' 112.5(4) . . ?
C23' Si3' Si1' 108.8(4) . . ?
C4 C3 C2 119.9(10) . . ?
C4' C3' C2' 121.2(9) . . ?
C22 Si4 C23 107.0(5) . . ?
C22 Si4 C24 111.1(5) . . ?
C23 Si4 C24 107.2(5) . . ?
C22 Si4 Si1 114.4(4) . . ?
C23 Si4 Si1 107.3(4) . . ?
C24 Si4 Si1 109.5(4) . . ?
C17' Si4' C18' 111.4(5) . . ?
C17' Si4' C16' 109.5(5) . . ?
C18' Si4' C16' 105.3(6) . . ?
C17' Si4' Si1' 109.0(4) . . ?
C18' Si4' Si1' 109.2(4) . . ?
C16' Si4' Si1' 112.4(4) . . ?
C3 C4 C5 116.5(9) . . ?
C3' C4' C5' 119.2(9) . . ?
C6 C5 C4 121.7(10) . . ?
C6' C5' C4' 117.4(9) . . ?
C5 C6 C7 122.3(11) . . ?
C5' C6' C7' 124.6(10) . . ?
C2 C7 C6 118.4(10) . . ?
C2' C7' C6' 119.9(10) . . ?
N1 C8 C10 114.4(8) . . ?
N1 C8 C9 112.0(8) . . ?
C10 C8 C9 113.1(9) . . ?
N1 C8 C11 102.7(7) . . ?
C10 C8 C11 110.1(9) . . ?
C9 C8 C11 103.4(8) . . ?
C9' C8' C11' 113.5(9) . . ?
C9' C8' N1' 108.4(8) . . ?
C11' C8' N1' 109.8(9) . . ?
C9' C8' C10' 110.7(9) . . ?
C11' C8' C10' 105.6(9) . . ?
N1' C8' C10' 108.7(8) . . ?
N2 C12 C15 111.8(8) . . ?
N2 C12 C14 116.0(9) . . ?
C15 C12 C14 109.8(9) . . ?
N2 C12 C13 104.5(8) . . ?
C15 C12 C13 104.2(8) . . ?
C14 C12 C13 109.7(8) . . ?
C15' C12' C13' 108.7(9) . . ?
C15' C12' N2' 106.9(8) . . ?
C13' C12' N2' 106.0(9) . . ?
C15' C12' C14' 113.2(10) . . ?
C13' C12' C14' 110.7(10) . . ?
N2' C12' C14' 111.0(9) . . ?

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
C8 N1 C1 N2 178.0(9) . . . . ?
Ge1 N1 C1 N2 -2.3(8) . . . . ?
C8 N1 C1 C2 3.3(16) . . . . ?
Ge1 N1 C1 C2 -177.0(9) . . . . ?
C8 N1 C1 Ge1 -179.7(11) . . . . ?
C8' N1' C1' N2' 177.8(11) . . . . ?
Ge1' N1' C1' N2' 0.2(8) . . . . ?
C8' N1' C1' C2' -7.0(18) . . . . ?
Ge1' N1' C1' C2' 175.5(9) . . . . ?
C8' N1' C1' Ge1' 177.6(14) . . . . ?
N1 C1 N2 C12 175.7(9) . . . . ?
C2 C1 N2 C12 -9.2(15) . . . . ?
Ge1 C1 N2 C12 173.4(12) . . . . ?
N1 C1 N2 Ge1 2.3(8) . . . . ?
C2 C1 N2 Ge1 177.4(8) . . . . ?
N1' C1' N2' C12' 168.5(9) . . . . ?
C2' C1' N2' C12' -6.2(18) . . . . ?
Ge1' C1' N2' C12' 168.7(12) . . . . ?
N1' C1' N2' Ge1' -0.2(8) . . . . ?
C2' C1' N2' Ge1' -174.9(10) . . . . ?
N1 C1 C2 C7 89.9(13) . . . . ?
N2 C1 C2 C7 -84.1(13) . . . . ?
N1 C1 C2 C3 -85.0(13) . . . . ?
N2 C1 C2 C3 101.0(11) . . . . ?
N2' C1' C2' C7' 91.4(14) . . . . ?
N1' C1' C2' C7' -82.7(14) . . . . ?
N2' C1' C2' C3' -85.8(14) . . . . ?
N1' C1' C2' C3' 100.0(11) . . . . ?
C7 C2 C3 C4 1.1(16) . . . . ?
C1 C2 C3 C4 176.0(9) . . . . ?
C7' C2' C3' C4' 4.9(15) . . . . ?
C1' C2' C3' C4' -177.7(10) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C2' C3' C4' C5' -3.7(15) . . . . ?
C3 C4 C5 C6 1.6(16) . . . . ?
C3' C4' C5' C6' 1.0(15) . . . . ?
C4 C5 C6 C7 -3.1(17) . . . . ?
C4' C5' C6' C7' 0.5(16) . . . . ?
C3 C2 C7 C6 -2.4(16) . . . . ?
C1 C2 C7 C6 -177.1(9) . . . . ?
C5 C6 C7 C2 3.5(17) . . . . ?
C1' C2' C7' C6' 179.4(9) . . . . ?
C3' C2' C7' C6' -3.4(15) . . . . ?
C5' C6' C7' C2' 0.9(17) . . . . ?
C1 N1 C8 C10 -61.1(13) . . . . ?
Ge1 N1 C8 C10 119.4(10) . . . . ?
C1 N1 C8 C9 69.3(13) . . . . ?
Ge1 N1 C8 C9 -110.2(10) . . . . ?
C1 N1 C8 C11 179.6(9) . . . . ?
Ge1 N1 C8 C11 0.1(13) . . . . ?
C1' N1' C8' C9' -170.6(11) . . . . ?
Ge1' N1' C8' C9' 6.1(14) . . . . ?
C1' N1' C8' C11' 64.9(15) . . . . ?
Ge1' N1' C8' C11' -118.4(10) . . . . ?
C1' N1' C8' C10' -50.2(16) . . . . ?
Ge1' N1' C8' C10' 126.5(9) . . . . ?
C1 N2 C12 C15 -56.8(14) . . . . ?
Ge1 N2 C12 C15 113.1(11) . . . . ?
C1 N2 C12 C14 70.2(13) . . . . ?
Ge1 N2 C12 C14 -120.0(10) . . . . ?
C1 N2 C12 C13 -168.9(10) . . . . ?
Ge1 N2 C12 C13 1.0(13) . . . . ?
C1' N2' C12' C15' -175.2(10) . . . . ?
Ge1' N2' C12' C15' -10.9(13) . . . . ?
C1' N2' C12' C13' 69.0(13) . . . . ?
Ge1' N2' C12' C13' -126.8(9) . . . . ?
C1' N2' C12' C14' -51.3(15) . . . . ?
Ge1' N2' C12' C14' 113.0(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14A S1 0.98 3.03 3.934(11) 154.4 2_564 yes

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.072



