# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_GeNpK_benzene
_database_code_depnum_ccdc_archive 'CCDC 2301146'
loop_
_audit_author_name
_audit_author_address
'Yoshiyuki Mizuhata'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 Ge K'
_chemical_formula_sum            'C19 H21 Ge K'
_chemical_formula_weight         361.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H21GeK
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'
K K 0.2009 0.2494 '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'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9817(5)
_cell_length_b                   12.6631(6)
_cell_length_c                   13.4909(6)
_cell_angle_alpha                66.739(4)
_cell_angle_beta                 78.875(4)
_cell_angle_gamma                73.759(4)
_cell_volume                     1797.57(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.3820
_cell_measurement_theta_min      1.7620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.650
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50   16.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50   16.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50   16.00    --  -25.00  45.00 180.00  360
  4  ω   -115.00  65.00   0.50   16.00    --  -25.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066093000
_diffrn_orient_matrix_UB_12      -0.0620412000
_diffrn_orient_matrix_UB_13      0.0246726000
_diffrn_orient_matrix_UB_21      -0.0438684000
_diffrn_orient_matrix_UB_22      0.0076753000
_diffrn_orient_matrix_UB_23      0.0417294000
_diffrn_orient_matrix_UB_31      -0.0432119000
_diffrn_orient_matrix_UB_32      0.0029647000
_diffrn_orient_matrix_UB_33      -0.0308850000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku VariMax Mo'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11405
_reflns_number_total             15973
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         15973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.022
_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)+(0.1084P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6003(10)
 0.3997(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
K1 K 0.89044(9) 0.44669(10) 0.19619(8) 0.0222(2) Uani 1 1 d . . . . .
K2 K 0.43552(10) 0.31635(9) 0.18810(8) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.6657(4) 0.4010(4) 0.1630(4) 0.0227(11) Uani 1 1 d . . . . .
H1 H 0.725463 0.363769 0.122167 0.029(15) Uiso 1 1 calc R . . . .
Ge1 Ge 0.57475(5) 0.54778(5) 0.08307(4) 0.02334(16) Uani 1 1 d . . . . .
C2 C 0.4624(4) 0.5669(4) 0.2079(4) 0.0198(10) Uani 1 1 d . . . . .
C3 C 0.4709(4) 0.4825(4) 0.3102(4) 0.0195(10) Uani 1 1 d . . . . .
H3 H 0.406540 0.496804 0.365983 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5552(5) 0.3072(4) 0.4608(4) 0.0253(11) Uani 1 1 d . . . . .
H4 H 0.490336 0.329794 0.506830 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6413(5) 0.2100(5) 0.5052(4) 0.0323(13) Uani 1 1 d . . . . .
H5 H 0.636578 0.167168 0.581077 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7358(5) 0.1747(5) 0.4377(5) 0.0338(13) Uani 1 1 d . . . . .
H6 H 0.796185 0.108056 0.468092 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7421(5) 0.2355(4) 0.3279(5) 0.0289(12) Uani 1 1 d . . . . .
H7 H 0.805976 0.208157 0.283481 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6559(4) 0.3385(4) 0.2778(4) 0.0211(10) Uani 1 1 d . . . . .
C9 C 0.5603(4) 0.3749(4) 0.3481(4) 0.0187(10) Uani 1 1 d . . . . .
C10 C 0.3694(5) 0.6813(4) 0.1882(4) 0.0248(11) Uani 1 1 d . . . . .
C11 C 0.2807(5) 0.6858(5) 0.2860(5) 0.0403(15) Uani 1 1 d . . . . .
H11A H 0.238936 0.622515 0.307583 0.061 Uiso 1 1 calc R U . . .
H11B H 0.224707 0.762279 0.266348 0.061 Uiso 1 1 calc R U . . .
H11C H 0.321698 0.675468 0.346558 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4335(5) 0.7821(5) 0.1590(5) 0.0367(14) Uani 1 1 d . . . . .
H12A H 0.473839 0.769456 0.220744 0.055 Uiso 1 1 calc R U . . .
H12B H 0.376603 0.857992 0.141479 0.055 Uiso 1 1 calc R U . . .
H12C H 0.490614 0.782588 0.096148 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3023(5) 0.7057(5) 0.0924(5) 0.0387(15) Uani 1 1 d . . . . .
H13A H 0.357649 0.704242 0.028919 0.058 Uiso 1 1 calc R U . . .
H13B H 0.248513 0.783360 0.075746 0.058 Uiso 1 1 calc R U . . .
H13C H 0.257883 0.644934 0.111472 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1693(4) 0.3809(4) 0.1675(4) 0.0210(10) Uani 1 1 d . . . . .
H14 H 0.193804 0.452878 0.143955 0.030(15) Uiso 1 1 calc R . . . .
Ge2 Ge 0.14054(5) 0.33888(5) 0.05715(4) 0.02252(15) Uani 1 1 d . . . . .
C15 C 0.0810(4) 0.1984(4) 0.1564(4) 0.0210(10) Uani 1 1 d . . . . .
C16 C 0.0708(4) 0.1663(4) 0.2663(4) 0.0191(10) Uani 1 1 d . . . . .
H16 H 0.035269 0.101544 0.306581 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0981(5) 0.1622(4) 0.4445(4) 0.0245(11) Uani 1 1 d . . . . .
H17 H 0.059697 0.098638 0.476670 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1425(5) 0.1961(5) 0.5105(4) 0.0291(12) Uani 1 1 d . . . . .
H18 H 0.136581 0.155410 0.586779 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1971(5) 0.2921(5) 0.4640(4) 0.0274(12) Uani 1 1 d . . . . .
H19 H 0.229810 0.315582 0.508633 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2029(4) 0.3521(4) 0.3532(4) 0.0234(11) Uani 1 1 d . . . . .
H20 H 0.237468 0.418413 0.323512 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1592(4) 0.3187(4) 0.2819(4) 0.0194(10) Uani 1 1 d . . . . .
C22 C 0.1070(4) 0.2183(4) 0.3295(4) 0.0178(10) Uani 1 1 d . . . . .
C23 C 0.0503(5) 0.1211(5) 0.1056(4) 0.0269(12) Uani 1 1 d . . . . .
C24 C 0.0076(5) 0.0126(5) 0.1881(5) 0.0406(15) Uani 1 1 d . . . . .
H24A H 0.068746 -0.038298 0.236106 0.061 Uiso 1 1 calc R U . . .
H24B H -0.010376 -0.031273 0.149751 0.061 Uiso 1 1 calc R U . . .
H24C H -0.062787 0.038112 0.231191 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1617(5) 0.0774(5) 0.0393(5) 0.0339(13) Uani 1 1 d . . . . .
H25A H 0.185485 0.145278 -0.019410 0.051 Uiso 1 1 calc R U . . .
H25B H 0.145225 0.025523 0.008639 0.051 Uiso 1 1 calc R U . . .
H25C H 0.224664 0.033735 0.086891 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0444(5) 0.1967(6) 0.0269(5) 0.0354(14) Uani 1 1 d . . . . .
H26A H -0.116660 0.222594 0.067621 0.053 Uiso 1 1 calc R U . . .
H26B H -0.058843 0.149524 -0.010047 0.053 Uiso 1 1 calc R U . . .
H26C H -0.017644 0.265774 -0.026909 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7131(5) 0.5856(5) 0.3398(4) 0.0271(12) Uani 1 1 d . . . . .
H27 H 0.633257 0.588517 0.338470 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7811(5) 0.4865(5) 0.4107(4) 0.0276(12) Uani 1 1 d . . . . .
H28 H 0.748014 0.421830 0.457662 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8976(5) 0.4828(5) 0.4124(4) 0.0293(12) Uani 1 1 d . . . . .
H29 H 0.944314 0.415780 0.461194 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9460(5) 0.5771(5) 0.3429(4) 0.0308(13) Uani 1 1 d . . . . .
H30 H 1.026068 0.573915 0.343541 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8781(5) 0.6751(5) 0.2731(4) 0.0311(13) Uani 1 1 d . . . . .
H31 H 0.911456 0.739574 0.226307 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7611(5) 0.6805(5) 0.2705(4) 0.0291(12) Uani 1 1 d . . . . .
H32 H 0.714486 0.748135 0.222170 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3892(5) 0.0652(5) 0.2464(4) 0.0307(12) Uani 1 1 d . . . . .
H33 H 0.309168 0.071612 0.242329 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4246(5) 0.0627(5) 0.3393(5) 0.0329(13) Uani 1 1 d . . . . .
H34 H 0.369092 0.066757 0.399095 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5415(6) 0.0543(5) 0.3448(5) 0.0414(15) Uani 1 1 d . . . . .
H35 H 0.565912 0.053374 0.408162 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6224(6) 0.0473(6) 0.2580(6) 0.0451(16) Uani 1 1 d . . . . .
H36 H 0.702293 0.041689 0.262089 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5878(5) 0.0485(5) 0.1650(5) 0.0416(15) Uani 1 1 d . . . . .
H37 H 0.643548 0.042552 0.105822 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4697(5) 0.0585(5) 0.1597(5) 0.0330(13) Uani 1 1 d . . . . .
H38 H 0.444817 0.060734 0.096088 0.040 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
K1 C1 3.054(5) . ?
K1 C7 3.340(6) . ?
K1 C8 3.279(5) . ?
K1 C14 3.195(5) 1_655 ?
K1 Ge2 3.4334(12) 2_665 ?
K1 C21 3.372(5) 1_655 ?
K1 C27 3.220(5) . ?
K1 C28 3.109(5) . ?
K1 C29 3.146(5) . ?
K1 C30 3.285(5) . ?
K1 C31 3.397(6) . ?
K1 C32 3.370(6) . ?
K2 C1 3.143(5) . ?
K2 Ge1 3.3827(12) 2_665 ?
K2 C3 3.290(5) . ?
K2 C8 3.230(5) . ?
K2 C9 3.252(5) . ?
K2 C14 3.102(5) . ?
K2 C20 3.261(5) . ?
K2 C21 3.304(5) . ?
K2 C33 3.143(5) . ?
K2 C34 3.074(5) . ?
K2 C35 3.198(6) . ?
K2 C38 3.339(5) . ?
C1 H1 0.9500 . ?
C1 Ge1 1.882(5) . ?
C1 C8 1.433(7) . ?
Ge1 C2 1.993(5) . ?
C2 C3 1.372(7) . ?
C2 C10 1.522(7) . ?
C3 H3 1.0000 . ?
C3 C9 1.453(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C4 C9 1.419(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(7) . ?
C8 C9 1.434(7) . ?
C10 C11 1.536(8) . ?
C10 C12 1.553(7) . ?
C10 C13 1.536(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 Ge2 1.883(5) . ?
C14 C21 1.428(6) . ?
Ge2 C15 1.982(5) . ?
C15 C16 1.364(7) . ?
C15 C23 1.546(7) . ?
C16 H16 0.9500 . ?
C16 C22 1.447(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(7) . ?
C17 C22 1.425(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.420(7) . ?
C21 C22 1.438(6) . ?
C23 C24 1.535(8) . ?
C23 C25 1.550(7) . ?
C23 C26 1.545(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.391(7) . ?
C27 C32 1.394(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(8) . ?
C33 C38 1.379(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(8) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 K1 C7 45.60(13) . . ?
C1 K1 C8 25.83(12) . . ?
C1 K1 C14 146.19(13) . 1_655 ?
C1 K1 Ge2 84.07(10) . 2_665 ?
C1 K1 C21 144.74(13) . 1_655 ?
C1 K1 C27 82.52(13) . . ?
C1 K1 C28 92.21(14) . . ?
C1 K1 C29 117.45(14) . . ?
C1 K1 C30 132.80(14) . . ?
C1 K1 C31 119.89(14) . . ?
C1 K1 C32 96.18(13) . . ?
C7 K1 Ge2 128.80(9) . 2_665 ?
C7 K1 C21 103.30(12) . 1_655 ?
C7 K1 C31 124.53(13) . . ?
C7 K1 C32 108.41(14) . . ?
C8 K1 C7 24.93(12) . . ?
C8 K1 Ge2 108.79(9) . 2_665 ?
C8 K1 C21 127.88(12) . 1_655 ?
C8 K1 C30 116.41(13) . . ?
C8 K1 C31 113.93(13) . . ?
C8 K1 C32 92.38(13) . . ?
C14 K1 C7 120.29(13) 1_655 . ?
C14 K1 C8 144.54(13) 1_655 . ?
C14 K1 Ge2 95.34(9) 1_655 2_665 ?
C14 K1 C21 24.92(11) 1_655 1_655 ?
C14 K1 C27 130.45(13) 1_655 . ?
C14 K1 C30 80.16(13) 1_655 . ?
C14 K1 C31 93.55(13) 1_655 . ?
C14 K1 C32 117.23(13) 1_655 . ?
C21 K1 Ge2 119.57(9) 1_655 2_665 ?
C21 K1 C31 90.12(13) 1_655 . ?
C27 K1 C7 84.53(14) . . ?
C27 K1 C8 71.55(13) . . ?
C27 K1 Ge2 99.82(10) . 2_665 ?
C27 K1 C21 115.14(12) . 1_655 ?
C27 K1 C30 50.41(14) . . ?
C27 K1 C31 42.45(13) . . ?
C27 K1 C32 24.28(13) . . ?
C28 K1 C7 74.88(14) . . ?
C28 K1 C8 72.35(13) . . ?
C28 K1 C14 115.07(14) . 1_655 ?
C28 K1 Ge2 124.23(11) . 2_665 ?
C28 K1 C21 94.15(13) . 1_655 ?
C28 K1 C27 25.31(14) . . ?
C28 K1 C29 25.63(14) . . ?
C28 K1 C30 44.16(14) . . ?
C28 K1 C31 50.34(13) . . ?
C28 K1 C32 43.60(13) . . ?
C29 K1 C7 91.18(14) . . ?
C29 K1 C8 95.50(14) . . ?
C29 K1 C14 89.85(14) . 1_655 ?
C29 K1 Ge2 126.98(11) . 2_665 ?
C29 K1 C21 71.01(13) . 1_655 ?
C29 K1 C27 44.27(14) . . ?
C29 K1 C30 24.87(14) . . ?
C29 K1 C31 42.80(14) . . ?
C29 K1 C32 50.40(13) . . ?
C30 K1 C7 115.87(14) . . ?
C30 K1 Ge2 104.79(11) . 2_665 ?
C30 K1 C21 69.90(13) . 1_655 ?
C30 K1 C31 23.71(13) . . ?
C30 K1 C32 42.33(13) . . ?
C31 K1 Ge2 84.18(10) . 2_665 ?
C32 K1 Ge2 81.39(9) . 2_665 ?
C32 K1 C21 112.09(12) . 1_655 ?
C32 K1 C31 23.72(13) . . ?
C1 K2 Ge1 88.29(9) . 2_665 ?
C1 K2 C3 55.33(12) . . ?
C1 K2 C8 25.94(12) . . ?
C1 K2 C9 46.21(12) . . ?
C1 K2 C20 127.19(13) . . ?
C1 K2 C21 150.91(12) . . ?
C1 K2 C33 132.01(14) . . ?
C1 K2 C35 93.24(15) . . ?
C1 K2 C38 115.94(14) . . ?
C3 K2 Ge1 114.32(9) . 2_665 ?
C3 K2 C21 95.69(12) . . ?
C3 K2 C38 153.29(14) . . ?
C8 K2 Ge1 114.23(9) . 2_665 ?
C8 K2 C3 45.74(12) . . ?
C8 K2 C9 25.55(12) . . ?
C8 K2 C20 109.27(13) . . ?
C8 K2 C21 134.00(12) . . ?
C8 K2 C38 113.95(14) . . ?
C9 K2 Ge1 128.34(9) . 2_665 ?
C9 K2 C3 25.66(12) . . ?
C9 K2 C20 84.00(12) . . ?
C9 K2 C21 108.94(12) . . ?
C9 K2 C38 128.42(14) . . ?
C14 K2 C1 148.57(14) . . ?
C14 K2 Ge1 78.22(9) . 2_665 ?
C14 K2 C3 104.79(13) . . ?
C14 K2 C8 150.30(13) . . ?
C14 K2 C9 125.63(13) . . ?
C14 K2 C20 45.83(12) . . ?
C14 K2 C21 25.50(12) . . ?
C14 K2 C33 79.30(14) . . ?
C14 K2 C35 116.47(15) . . ?
C14 K2 C38 92.30(14) . . ?
C20 K2 Ge1 120.57(9) . 2_665 ?
C20 K2 C3 72.12(12) . . ?
C20 K2 C21 24.97(11) . . ?
C20 K2 C38 108.39(14) . . ?
C21 K2 Ge1 103.67(9) . 2_665 ?
C21 K2 C38 91.06(13) . . ?
C33 K2 Ge1 106.02(11) . 2_665 ?
C33 K2 C3 139.48(14) . . ?
C33 K2 C8 119.25(14) . . ?
C33 K2 C9 122.01(13) . . ?
C33 K2 C20 84.68(14) . . ?
C33 K2 C21 70.55(13) . . ?
C33 K2 C35 44.47(15) . . ?
C33 K2 C38 24.33(14) . . ?
C34 K2 C1 118.59(14) . . ?
C34 K2 Ge1 131.23(11) . 2_665 ?
C34 K2 C3 114.42(14) . . ?
C34 K2 C8 98.46(14) . . ?
C34 K2 C9 96.60(13) . . ?
C34 K2 C14 91.07(14) . . ?
C34 K2 C20 76.57(15) . . ?
C34 K2 C21 72.97(14) . . ?
C34 K2 C33 25.71(14) . . ?
C34 K2 C35 25.49(15) . . ?
C34 K2 C38 43.64(15) . . ?
C35 K2 Ge1 134.55(13) . 2_665 ?
C35 K2 C3 103.37(14) . . ?
C35 K2 C8 75.13(14) . . ?
C35 K2 C9 79.99(14) . . ?
C35 K2 C20 93.95(16) . . ?
C35 K2 C21 96.63(15) . . ?
C35 K2 C38 50.08(15) . . ?
C38 K2 Ge1 88.89(10) . 2_665 ?
K1 C1 K2 166.24(18) . . ?
K1 C1 H1 75.3 . . ?
K2 C1 H1 109.5 . . ?
Ge1 C1 K1 107.1(2) . . ?
Ge1 C1 K2 82.73(16) . . ?
Ge1 C1 H1 116.0 . . ?
C8 C1 K1 85.9(3) . . ?
C8 C1 K2 80.4(3) . . ?
C8 C1 H1 116.0 . . ?
C8 C1 Ge1 128.0(4) . . ?
K2 Ge1 K2 112.04(2) 2_665 . ?
C1 Ge1 K2 129.68(15) . 2_665 ?
C1 Ge1 K2 64.54(15) . . ?
C1 Ge1 C2 95.9(2) . . ?
C2 Ge1 K2 132.23(14) . 2_665 ?
C2 Ge1 K2 71.43(13) . . ?
Ge1 C2 K2 74.73(14) . . ?
C3 C2 K2 74.0(3) . . ?
C3 C2 Ge1 121.6(4) . . ?
C3 C2 C10 120.3(4) . . ?
C10 C2 K2 126.3(3) . . ?
C10 C2 Ge1 118.0(3) . . ?
K2 C3 H3 115.6 . . ?
C2 C3 K2 82.4(3) . . ?
C2 C3 H3 115.6 . . ?
C2 C3 C9 128.8(4) . . ?
C9 C3 K2 75.7(3) . . ?
C9 C3 H3 115.6 . . ?
C5 C4 H4 119.0 . . ?
C5 C4 C9 122.0(5) . . ?
C9 C4 H4 119.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
K1 C7 H7 70.8 . . ?
C6 C7 K1 124.9(4) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.3(5) . . ?
C8 C7 K1 75.1(3) . . ?
C8 C7 H7 118.8 . . ?
K2 C8 K1 141.89(17) . . ?
C1 C8 K1 68.3(3) . . ?
C1 C8 K2 73.6(3) . . ?
C1 C8 C9 122.4(4) . . ?
C7 C8 K1 79.9(3) . . ?
C7 C8 K2 120.3(3) . . ?
C7 C8 C1 121.0(5) . . ?
C7 C8 C9 116.6(5) . . ?
C9 C8 K1 124.2(3) . . ?
C9 C8 K2 78.1(3) . . ?
C3 C9 K2 78.6(3) . . ?
C4 C9 K2 120.1(3) . . ?
C4 C9 C3 117.9(4) . . ?
C4 C9 C8 119.2(4) . . ?
C8 C9 K2 76.4(3) . . ?
C8 C9 C3 122.8(4) . . ?
C2 C10 C11 115.0(4) . . ?
C2 C10 C12 107.2(4) . . ?
C2 C10 C13 110.3(4) . . ?
C11 C10 C12 107.1(5) . . ?
C13 C10 C11 108.4(5) . . ?
C13 C10 C12 108.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
K1 C14 H14 106.6 1_455 . ?
K2 C14 K1 168.11(17) . 1_455 ?
K2 C14 H14 72.8 . . ?
Ge2 C14 K1 81.27(16) . 1_455 ?
Ge2 C14 K2 109.9(2) . . ?
Ge2 C14 H14 115.8 . . ?
C21 C14 K1 84.5(3) . 1_455 ?
C21 C14 K2 85.2(3) . . ?
C21 C14 H14 115.8 . . ?
C21 C14 Ge2 128.5(4) . . ?
K1 Ge2 K1 99.70(3) 2_665 1_455 ?
C14 Ge2 K1 66.13(15) . 1_455 ?
C14 Ge2 K1 117.86(15) . 2_665 ?
C14 Ge2 C15 95.5(2) . . ?
C15 Ge2 K1 141.01(14) . 2_665 ?
C15 Ge2 K1 74.65(14) . 1_455 ?
Ge2 C15 K1 72.23(14) . 1_455 ?
C16 C15 K1 77.4(3) . 1_455 ?
C16 C15 Ge2 122.3(4) . . ?
C16 C15 C23 119.9(5) . . ?
C23 C15 K1 125.0(3) . 1_455 ?
C23 C15 Ge2 117.7(4) . . ?
K1 C16 H16 117.4 1_455 . ?
C15 C16 K1 80.0(3) . 1_455 ?
C15 C16 H16 115.8 . . ?
C15 C16 C22 128.3(4) . . ?
C22 C16 K1 76.9(3) . 1_455 ?
C22 C16 H16 115.8 . . ?
C18 C17 H17 118.6 . . ?
C18 C17 C22 122.8(5) . . ?
C22 C17 H17 118.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
K2 C20 H20 67.0 . . ?
C19 C20 K2 124.1(3) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(5) . . ?
C21 C20 K2 79.2(3) . . ?
C21 C20 H20 118.6 . . ?
K2 C21 K1 139.46(15) . 1_455 ?
C14 C21 K1 70.6(3) . 1_455 ?
C14 C21 K2 69.3(3) . . ?
C14 C21 C22 121.5(4) . . ?
C20 C21 K1 122.1(3) . 1_455 ?
C20 C21 K2 75.8(3) . . ?
C20 C21 C14 121.2(4) . . ?
C20 C21 C22 117.2(4) . . ?
C22 C21 K1 80.4(3) . 1_455 ?
C22 C21 K2 126.5(3) . . ?
C16 C22 K1 78.9(3) . 1_455 ?
C17 C22 K1 122.0(3) . 1_455 ?
C17 C22 C16 118.4(4) . . ?
C17 C22 C21 118.2(4) . . ?
C21 C22 K1 75.2(3) . 1_455 ?
C21 C22 C16 123.3(4) . . ?
C15 C23 C25 108.0(4) . . ?
C24 C23 C15 114.4(4) . . ?
C24 C23 C25 108.0(5) . . ?
C24 C23 C26 108.7(5) . . ?
C26 C23 C15 109.5(4) . . ?
C26 C23 C25 108.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
K1 C27 H27 113.9 . . ?
C28 C27 K1 72.9(3) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C32 120.6(5) . . ?
C32 C27 K1 83.9(3) . . ?
C32 C27 H27 119.7 . . ?
K1 C28 H28 109.6 . . ?
C27 C28 K1 81.8(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 K1 78.7(3) . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
K1 C29 H29 111.5 . . ?
C28 C29 K1 75.7(3) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 K1 83.2(3) . . ?
C30 C29 H29 119.9 . . ?
K1 C30 H30 115.9 . . ?
C29 C30 K1 72.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 K1 82.7(3) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
K1 C31 H31 120.7 . . ?
C30 C31 K1 73.6(3) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C32 C31 K1 77.1(3) . . ?
C32 C31 H31 119.7 . . ?
K1 C32 H32 119.5 . . ?
C27 C32 K1 71.9(3) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 K1 79.2(3) . . ?
C31 C32 C27 119.2(5) . . ?
C31 C32 H32 120.4 . . ?
K2 C33 H33 110.1 . . ?
C34 C33 K2 74.3(3) . . ?
C34 C33 H33 119.9 . . ?
C38 C33 K2 85.8(3) . . ?
C38 C33 H33 119.9 . . ?
C38 C33 C34 120.2(5) . . ?
K2 C34 H34 108.0 . . ?
C33 C34 K2 79.9(3) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C35 C34 K2 82.3(3) . . ?
C35 C34 H34 120.1 . . ?
K2 C35 H35 112.1 . . ?
C34 C35 K2 72.2(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 K2 86.0(4) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
K2 C36 H36 119.3 . . ?
C35 C36 K2 70.1(4) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(6) . . ?
C37 C36 K2 81.7(4) . . ?
C37 C36 H36 119.7 . . ?
K2 C37 H37 123.2 . . ?
C36 C37 K2 75.0(4) . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(6) . . ?
C38 C37 K2 72.7(3) . . ?
C38 C37 H37 120.5 . . ?
K2 C38 H38 117.2 . . ?
C33 C38 K2 69.9(3) . . ?
C33 C38 C37 120.4(6) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 K2 83.7(3) . . ?
C37 C38 H38 119.8 . . ?

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
K1 C1 Ge1 K2 91.52(18) . . . 2_665 ?
K1 C1 Ge1 K2 -170.1(2) . . . . ?
K1 C1 Ge1 C2 -103.97(19) . . . . ?
K1 C1 C8 K2 -178.58(15) . . . . ?
K1 C1 C8 C7 -62.6(4) . . . . ?
K1 C1 C8 C9 117.6(4) . . . . ?
K1 C7 C8 K2 145.3(3) . . . . ?
K1 C7 C8 C1 56.9(4) . . . . ?
K1 C7 C8 C9 -123.3(4) . . . . ?
K1 C8 C9 K2 146.0(3) . . . . ?
K1 C8 C9 C3 79.4(5) . . . . ?
K1 C8 C9 C4 -97.0(5) . . . . ?
K1 C14 Ge2 K1 88.54(11) 1_455 . . 2_665 ?
K1 C14 Ge2 C15 -70.52(16) 1_455 . . . ?
K1 C14 C21 K2 -174.05(15) 1_455 . . . ?
K1 C14 C21 C20 -116.5(4) 1_455 . . . ?
K1 C14 C21 C22 65.0(4) 1_455 . . . ?
K1 C15 C16 C22 -64.3(5) 1_455 . . . ?
K1 C15 C23 C24 -94.4(5) 1_455 . . . ?
K1 C15 C23 C25 145.4(3) 1_455 . . . ?
K1 C15 C23 C26 27.9(6) 1_455 . . . ?
K1 C16 C22 C17 120.6(4) 1_455 . . . ?
K1 C16 C22 C21 -63.9(4) 1_455 . . . ?
K1 C21 C22 C16 65.8(4) 1_455 . . . ?
K1 C21 C22 C17 -118.8(4) 1_455 . . . ?
K1 C27 C28 C29 72.0(4) . . . . ?
K1 C27 C32 C31 -65.9(5) . . . . ?
K1 C28 C29 C30 73.1(5) . . . . ?
K1 C29 C30 C31 69.9(5) . . . . ?
K1 C30 C31 C32 63.6(5) . . . . ?
K1 C31 C32 C27 62.0(5) . . . . ?
K2 C1 Ge1 K2 -98.33(14) . . . 2_665 ?
K2 C1 Ge1 C2 66.18(15) . . . . ?
K2 C1 C8 K1 178.58(15) . . . . ?
K2 C1 C8 C7 115.9(4) . . . . ?
K2 C1 C8 C9 -63.8(4) . . . . ?
K2 C2 C3 C9 64.7(5) . . . . ?
K2 C2 C10 C11 84.5(5) . . . . ?
K2 C2 C10 C12 -156.6(3) . . . . ?
K2 C2 C10 C13 -38.4(6) . . . . ?
K2 C3 C9 C4 -118.1(4) . . . . ?
K2 C3 C9 C8 65.5(4) . . . . ?
K2 C8 C9 C3 -66.6(4) . . . . ?
K2 C8 C9 C4 117.1(4) . . . . ?
K2 C14 Ge2 K1 -95.67(16) . . . 2_665 ?
K2 C14 Ge2 K1 175.8(2) . . . 1_455 ?
K2 C14 Ge2 C15 105.3(2) . . . . ?
K2 C14 C21 K1 174.05(15) . . . 1_455 ?
K2 C14 C21 C20 57.6(4) . . . . ?
K2 C14 C21 C22 -121.0(4) . . . . ?
K2 C20 C21 K1 -140.1(3) . . . 1_455 ?
K2 C20 C21 C14 -54.6(4) . . . . ?
K2 C20 C21 C22 124.1(4) . . . . ?
K2 C21 C22 K1 -146.5(3) . . . 1_455 ?
K2 C21 C22 C16 -80.8(5) . . . . ?
K2 C21 C22 C17 94.7(5) . . . . ?
K2 C33 C34 C35 -75.0(5) . . . . ?
K2 C33 C38 C37 69.5(5) . . . . ?
K2 C34 C35 C36 -74.3(5) . . . . ?
K2 C35 C36 C37 -66.9(6) . . . . ?
K2 C36 C37 C38 -60.0(5) . . . . ?
K2 C37 C38 C33 -62.2(5) . . . . ?
C1 C8 C9 K2 61.7(4) . . . . ?
C1 C8 C9 C3 -4.9(7) . . . . ?
C1 C8 C9 C4 178.7(4) . . . . ?
Ge1 C1 C8 K1 -108.5(4) . . . . ?
Ge1 C1 C8 K2 72.9(4) . . . . ?
Ge1 C1 C8 C7 -171.2(4) . . . . ?
Ge1 C1 C8 C9 9.0(7) . . . . ?
Ge1 C2 C3 K2 -60.1(3) . . . . ?
Ge1 C2 C3 C9 4.6(7) . . . . ?
Ge1 C2 C10 C11 175.7(4) . . . . ?
Ge1 C2 C10 C12 -65.4(5) . . . . ?
Ge1 C2 C10 C13 52.8(5) . . . . ?
C2 C3 C9 K2 -67.7(5) . . . . ?
C2 C3 C9 C4 174.2(5) . . . . ?
C2 C3 C9 C8 -2.2(8) . . . . ?
C3 C2 C10 C11 -7.3(7) . . . . ?
C3 C2 C10 C12 111.6(5) . . . . ?
C3 C2 C10 C13 -130.2(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C4 C9 K2 92.9(5) . . . . ?
C5 C4 C9 C3 -174.3(5) . . . . ?
C5 C4 C9 C8 2.3(7) . . . . ?
C5 C6 C7 K1 96.2(6) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C6 C7 C8 K1 122.2(5) . . . . ?
C6 C7 C8 K2 -92.5(5) . . . . ?
C6 C7 C8 C1 179.2(5) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C7 C8 C9 K2 -118.1(4) . . . . ?
C7 C8 C9 C3 175.3(4) . . . . ?
C7 C8 C9 C4 -1.1(7) . . . . ?
C8 C1 Ge1 K2 -170.1(3) . . . 2_665 ?
C8 C1 Ge1 K2 -71.8(4) . . . . ?
C8 C1 Ge1 C2 -5.6(5) . . . . ?
C9 C4 C5 C6 -1.3(8) . . . . ?
C10 C2 C3 K2 123.0(4) . . . . ?
C10 C2 C3 C9 -172.3(4) . . . . ?
C14 C21 C22 K1 -60.1(4) . . . 1_455 ?
C14 C21 C22 C16 5.7(7) . . . . ?
C14 C21 C22 C17 -178.8(5) . . . . ?
Ge2 C14 C21 K1 -74.3(4) . . . 1_455 ?
Ge2 C14 C21 K2 111.7(4) . . . . ?
Ge2 C14 C21 C20 169.3(4) . . . . ?
Ge2 C14 C21 C22 -9.3(7) . . . . ?
Ge2 C15 C16 K1 59.2(3) . . . 1_455 ?
Ge2 C15 C16 C22 -5.1(7) . . . . ?
Ge2 C15 C23 C24 178.6(4) . . . . ?
Ge2 C15 C23 C25 58.4(5) . . . . ?
Ge2 C15 C23 C26 -59.1(5) . . . . ?
C15 C16 C22 K1 65.7(5) . . . 1_455 ?
C15 C16 C22 C17 -173.7(5) . . . . ?
C15 C16 C22 C21 1.7(8) . . . . ?
C16 C15 C23 C24 1.1(7) . . . . ?
C16 C15 C23 C25 -119.2(5) . . . . ?
C16 C15 C23 C26 123.3(5) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
C18 C17 C22 K1 -93.2(5) . . . 1_455 ?
C18 C17 C22 C16 172.2(5) . . . . ?
C18 C17 C22 C21 -3.5(8) . . . . ?
C18 C19 C20 K2 -101.9(5) . . . . ?
C18 C19 C20 C21 -2.3(8) . . . . ?
C19 C20 C21 K1 96.1(5) . . . 1_455 ?
C19 C20 C21 K2 -123.8(5) . . . . ?
C19 C20 C21 C14 -178.4(5) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 K1 121.3(4) . . . 1_455 ?
C20 C21 C22 C16 -172.9(4) . . . . ?
C20 C21 C22 C17 2.6(7) . . . . ?
C21 C14 Ge2 K1 164.3(4) . . . 2_665 ?
C21 C14 Ge2 K1 75.8(4) . . . 1_455 ?
C21 C14 Ge2 C15 5.2(5) . . . . ?
C22 C17 C18 C19 1.6(8) . . . . ?
C23 C15 C16 K1 -123.3(4) . . . 1_455 ?
C23 C15 C16 C22 172.4(5) . . . . ?
C27 C28 C29 K1 -73.8(4) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C28 C27 C32 K1 66.0(4) . . . . ?
C28 C27 C32 C31 0.1(8) . . . . ?
C28 C29 C30 K1 -69.1(4) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C29 C30 C31 K1 -64.2(4) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 K1 -61.8(5) . . . . ?
C30 C31 C32 C27 0.2(8) . . . . ?
C32 C27 C28 K1 -71.8(5) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C33 C34 C35 K2 73.7(5) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C34 C33 C38 K2 -69.2(5) . . . . ?
C34 C33 C38 C37 0.3(8) . . . . ?
C34 C35 C36 K2 66.8(5) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 K2 60.9(6) . . . . ?
C35 C36 C37 C38 0.9(9) . . . . ?
C36 C37 C38 K2 61.2(5) . . . . ?
C36 C37 C38 C33 -1.0(9) . . . . ?
C38 C33 C34 K2 75.5(5) . . . . ?
C38 C33 C34 C35 0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.900
_oxdiff_exptl_absorpt_empirical_full_min 0.483
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6003(10) 18792 8576 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3997(10) 18841 8576 nmt -0.9753 -0.0321 -0.0569 -0.5926 1.0504 -0.2398
-0.0945 0.5665 -1.0731

_twin_special_details            
;
Component 2 rotated by -176.2683° 
around [-0.02 0.96 0.26] (reciprocal) or [-0.28 0.95 -0.10] (direct)
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_GeNpK_crypt
_database_code_depnum_ccdc_archive 'CCDC 2301147'
loop_
_audit_author_name
_audit_author_address
'Yoshiyuki Mizuhata'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 K N2 O6, C13 H15 Ge'
_chemical_formula_sum            'C31 H51 Ge K N2 O6'
_chemical_formula_weight         659.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3924(2)
_cell_length_b                   20.5323(3)
_cell_length_c                   13.1027(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.150(2)
_cell_angle_gamma                90
_cell_volume                     3331.56(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32887
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.6260
_cell_measurement_theta_min      1.9080
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41022
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku VariMax Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7118
_reflns_number_total             7623
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrystalClear
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.6258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C19)
3. Others
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11653(10) 0.72613(6) 0.78866(10) 0.0177(2) Uani 1 1 d . . . . .
H1 H 0.043339 0.739228 0.778919 0.021 Uiso 1 1 calc R U . . .
Ge1 Ge 0.14285(2) 0.65932(2) 0.88421(2) 0.01803(5) Uani 1 1 d . . . . .
C2 C 0.30031(10) 0.65433(6) 0.86592(9) 0.0155(2) Uani 1 1 d . . . . .
C3 C 0.35141(10) 0.69437(6) 0.79999(9) 0.0150(2) Uani 1 1 d . . . . .
H3 H 0.427316 0.688682 0.797162 0.018 Uiso 1 1 calc R U . . .
C4 C 0.37528(10) 0.77853(6) 0.67016(10) 0.0190(2) Uani 1 1 d . . . . .
H4 H 0.449915 0.767826 0.673042 0.023 Uiso 1 1 calc R U . . .
C5 C 0.33984(12) 0.82683(7) 0.60399(11) 0.0237(3) Uani 1 1 d . . . . .
H5 H 0.389168 0.849014 0.562441 0.028 Uiso 1 1 calc R U . . .
C6 C 0.22930(12) 0.84269(6) 0.59905(11) 0.0245(3) Uani 1 1 d . . . . .
H6 H 0.203424 0.876010 0.554175 0.029 Uiso 1 1 calc R U . . .
C7 C 0.15881(11) 0.80993(6) 0.65922(10) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.084450 0.821215 0.654240 0.025 Uiso 1 1 calc R U . . .
C8 C 0.19233(10) 0.75954(6) 0.72912(9) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.30530(10) 0.74419(6) 0.73402(9) 0.0147(2) Uani 1 1 d . . . . .
C10 C 0.36580(10) 0.60411(6) 0.92976(9) 0.0185(2) Uani 1 1 d . . . . .
K1 K 0.24200(2) 0.50360(2) 0.38327(2) 0.01267(6) Uani 1 1 d . . . . .
N1 N 0.23158(9) 0.64955(5) 0.37245(8) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.25306(9) 0.35800(5) 0.39847(8) 0.0178(2) Uani 1 1 d . . . . .
O1 O 0.13387(8) 0.57410(5) 0.53732(7) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.18611(9) 0.44156(5) 0.56784(8) 0.0285(2) Uani 1 1 d . . . . .
C11 C 0.31915(12) 0.53548(6) 0.90947(11) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.242456 0.534989 0.925159 0.036 Uiso 1 1 calc R U . . .
H11B H 0.358209 0.503765 0.952826 0.036 Uiso 1 1 calc R U . . .
H11C H 0.327155 0.524074 0.837517 0.036 Uiso 1 1 calc R U . . .
C12 C 0.35367(13) 0.61986(8) 1.04377(10) 0.0295(3) Uani 1 1 d . . . . .
H12A H 0.277226 0.617838 1.060130 0.044 Uiso 1 1 calc R U . . .
H12B H 0.381557 0.663691 1.058212 0.044 Uiso 1 1 calc R U . . .
H12C H 0.394526 0.588049 1.085458 0.044 Uiso 1 1 calc R U . . .
C13 C 0.48700(11) 0.60263(7) 0.90891(11) 0.0243(3) Uani 1 1 d . . . . .
H13A H 0.522413 0.568919 0.951205 0.036 Uiso 1 1 calc R U . . .
H13B H 0.519056 0.645121 0.925620 0.036 Uiso 1 1 calc R U . . .
H13C H 0.496819 0.592900 0.836630 0.036 Uiso 1 1 calc R U . . .
C14 C 0.15429(11) 0.67404(6) 0.44635(10) 0.0219(3) Uani 1 1 d . . . . .
H14A H 0.080153 0.668475 0.416832 0.026 Uiso 1 1 calc R U . . .
H14B H 0.166695 0.721274 0.456434 0.026 Uiso 1 1 calc R U . . .
C15 C 0.16158(12) 0.64087(7) 0.54892(10) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.235930 0.644774 0.578641 0.030 Uiso 1 1 calc R U . . .
H15B H 0.111733 0.662116 0.595943 0.030 Uiso 1 1 calc R U . . .
C16 C 0.13837(14) 0.54473(8) 0.63744(11) 0.0201(4) Uani 0.864(5) 1 d . . P A 1
H16A H 0.088228 0.567404 0.682570 0.024 Uiso 0.864(5) 1 calc R U P A 1
H16B H 0.212360 0.548236 0.668155 0.024 Uiso 0.864(5) 1 calc R U P A 1
C17 C 0.10691(14) 0.47456(8) 0.62647(12) 0.0219(5) Uani 0.864(5) 1 d . . P A 1
H17A H 0.103082 0.454200 0.694732 0.026 Uiso 0.864(5) 1 calc R U P A 1
H17B H 0.034905 0.471083 0.591552 0.026 Uiso 0.864(5) 1 calc R U P A 1
C18 C 0.0790(10) 0.5271(5) 0.6059(8) 0.024(3) Uani 0.136(5) 1 d . . P A 2
H18A H 0.036832 0.550222 0.657418 0.029 Uiso 0.136(5) 1 calc R U P A 2
H18B H 0.030637 0.497290 0.566323 0.029 Uiso 0.136(5) 1 calc R U P A 2
C19 C 0.1693(10) 0.4924(5) 0.6532(8) 0.024(3) Uani 0.136(5) 1 d . . P A 2
H19A H 0.150366 0.471744 0.718418 0.029 Uiso 0.136(5) 1 calc R U P A 2
H19B H 0.233245 0.520804 0.664541 0.029 Uiso 0.136(5) 1 calc R U P A 2
C20 C 0.15610(13) 0.37507(7) 0.56015(12) 0.0294(3) Uani 1 1 d . . . . .
H20A H 0.085623 0.371249 0.522487 0.035 Uiso 1 1 calc R U . . .
H20B H 0.148273 0.356718 0.629351 0.035 Uiso 1 1 calc R U . . .
C21 C 0.24006(12) 0.33755(6) 0.50544(11) 0.0253(3) Uani 1 1 d . . . . .
H21A H 0.310249 0.342483 0.543254 0.030 Uiso 1 1 calc R U . . .
H21B H 0.220691 0.290780 0.506230 0.030 Uiso 1 1 calc R U . . .
C22 C 0.34010(11) 0.67492(6) 0.39810(10) 0.0188(2) Uani 1 1 d . . . . .
H22A H 0.355038 0.669599 0.472391 0.023 Uiso 1 1 calc R U . . .
H22B H 0.341320 0.722130 0.382823 0.023 Uiso 1 1 calc R U . . .
C23 C 0.42914(10) 0.64193(6) 0.34124(10) 0.0190(2) Uani 1 1 d . . . . .
H23A H 0.413946 0.645412 0.266720 0.023 Uiso 1 1 calc R U . . .
H23B H 0.498907 0.663751 0.357555 0.023 Uiso 1 1 calc R U . . .
O3 O 0.43576(7) 0.57490(4) 0.37012(7) 0.01690(18) Uani 1 1 d . . . . .
C24 C 0.51798(10) 0.54199(7) 0.31614(10) 0.0199(3) Uani 1 1 d . . . . .
H24A H 0.585726 0.567577 0.320130 0.024 Uiso 1 1 calc R U . . .
H24B H 0.495215 0.537150 0.243300 0.024 Uiso 1 1 calc R U . . .
C25 C 0.53628(10) 0.47614(6) 0.36354(10) 0.0191(2) Uani 1 1 d . . . . .
H25A H 0.595191 0.453309 0.329173 0.023 Uiso 1 1 calc R U . . .
H25B H 0.557527 0.480984 0.436732 0.023 Uiso 1 1 calc R U . . .
O4 O 0.43898(7) 0.43935(4) 0.35298(7) 0.01751(18) Uani 1 1 d . . . . .
C26 C 0.45130(10) 0.37651(6) 0.39904(10) 0.0192(2) Uani 1 1 d . . . . .
H26A H 0.453110 0.380692 0.474361 0.023 Uiso 1 1 calc R U . . .
H26B H 0.520026 0.356535 0.378895 0.023 Uiso 1 1 calc R U . . .
C27 C 0.35746(11) 0.33409(6) 0.36410(11) 0.0202(3) Uani 1 1 d . . . . .
H27A H 0.354840 0.331897 0.288570 0.024 Uiso 1 1 calc R U . . .
H27B H 0.369457 0.289379 0.390445 0.024 Uiso 1 1 calc R U . . .
C28 C 0.19637(11) 0.67034(6) 0.26894(10) 0.0180(2) Uani 1 1 d . . . . .
H28A H 0.259765 0.670536 0.225152 0.022 Uiso 1 1 calc R U . . .
H28B H 0.169000 0.715557 0.272320 0.022 Uiso 1 1 calc R U . . .
C29 C 0.10953(10) 0.62783(6) 0.21939(10) 0.0180(2) Uani 1 1 d . . . . .
H29A H 0.045118 0.627323 0.261849 0.022 Uiso 1 1 calc R U . . .
H29B H 0.087950 0.645389 0.151276 0.022 Uiso 1 1 calc R U . . .
O5 O 0.15075(7) 0.56325(4) 0.20937(7) 0.01679(17) Uani 1 1 d . . . . .
C30 C 0.08382(10) 0.52533(6) 0.14091(9) 0.0179(2) Uani 1 1 d . . . . .
H30A H 0.080080 0.545938 0.072566 0.021 Uiso 1 1 calc R U . . .
H30B H 0.009720 0.522789 0.166356 0.021 Uiso 1 1 calc R U . . .
C31 C 0.13102(11) 0.45819(6) 0.13376(9) 0.0192(2) Uani 1 1 d . . . . .
H31A H 0.086574 0.431465 0.085381 0.023 Uiso 1 1 calc R U . . .
H31B H 0.205083 0.460774 0.108237 0.023 Uiso 1 1 calc R U . . .
O6 O 0.13354(7) 0.42888(4) 0.23267(7) 0.01725(18) Uani 1 1 d . . . . .
C32 C 0.15785(11) 0.36100(6) 0.22644(10) 0.0201(3) Uani 1 1 d . . . . .
H32A H 0.227795 0.354835 0.193623 0.024 Uiso 1 1 calc R U . . .
H32B H 0.101168 0.338533 0.184438 0.024 Uiso 1 1 calc R U . . .
C33 C 0.16356(11) 0.33246(6) 0.33260(11) 0.0217(3) Uani 1 1 d . . . . .
H33A H 0.094563 0.341352 0.365685 0.026 Uiso 1 1 calc R U . . .
H33B H 0.171387 0.284615 0.327198 0.026 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
C1 H1 0.9500 . ?
C1 Ge1 1.8775(13) . ?
C1 C8 1.4200(18) . ?
Ge1 C2 1.9776(13) . ?
C2 C3 1.3654(17) . ?
C2 C10 1.5397(17) . ?
C3 H3 0.9500 . ?
C3 C9 1.4433(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3781(18) . ?
C4 C9 1.4156(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.4331(17) . ?
C8 C9 1.4340(17) . ?
C10 C11 1.5424(18) . ?
C10 C12 1.5413(18) . ?
C10 C13 1.5370(19) . ?
K1 N1 3.0026(10) . ?
K1 N2 2.9990(11) . ?
K1 O1 2.8579(10) . ?
K1 O2 2.8419(10) . ?
K1 O3 2.8231(9) . ?
K1 O4 2.8160(9) . ?
K1 O5 2.7889(9) . ?
K1 O6 2.8027(9) . ?
N1 C14 1.4756(16) . ?
N1 C22 1.4694(16) . ?
N1 C28 1.4723(16) . ?
N2 C21 1.4776(17) . ?
N2 C27 1.4702(16) . ?
N2 C33 1.4759(17) . ?
O1 C15 1.4200(17) . ?
O1 C16 1.4430(17) . ?
O1 C18 1.499(10) . ?
O2 C17 1.4384(17) . ?
O2 C19 1.550(10) . ?
O2 C20 1.4175(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5064(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.498(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.447(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.499(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5144(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O3 1.4288(15) . ?
O3 C24 1.4314(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5017(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O4 1.4251(15) . ?
O4 C26 1.4301(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5103(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5129(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O5 1.4288(14) . ?
O5 C30 1.4294(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5017(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O6 1.4283(15) . ?
O6 C32 1.4289(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5085(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
Ge1 C1 H1 115.9 . . ?
C8 C1 H1 115.9 . . ?
C8 C1 Ge1 128.12(9) . . ?
C1 Ge1 C2 96.00(5) . . ?
C3 C2 Ge1 121.91(9) . . ?
C3 C2 C10 119.97(11) . . ?
C10 C2 Ge1 118.12(9) . . ?
C2 C3 H3 115.7 . . ?
C2 C3 C9 128.54(11) . . ?
C9 C3 H3 115.7 . . ?
C5 C4 H4 118.6 . . ?
C5 C4 C9 122.85(12) . . ?
C9 C4 H4 118.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.83(13) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.94(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 118.5 . . ?
C6 C7 C8 123.01(12) . . ?
C8 C7 H7 118.5 . . ?
C1 C8 C7 121.20(11) . . ?
C1 C8 C9 122.29(11) . . ?
C7 C8 C9 116.51(11) . . ?
C4 C9 C3 118.00(11) . . ?
C4 C9 C8 118.87(11) . . ?
C8 C9 C3 123.12(11) . . ?
C2 C10 C11 109.37(10) . . ?
C2 C10 C12 108.51(11) . . ?
C12 C10 C11 108.01(11) . . ?
C13 C10 C2 114.54(11) . . ?
C13 C10 C11 108.28(11) . . ?
C13 C10 C12 107.93(11) . . ?
N2 K1 N1 178.90(3) . . ?
O1 K1 N1 60.49(3) . . ?
O1 K1 N2 118.65(3) . . ?
O2 K1 N1 118.43(3) . . ?
O2 K1 N2 60.57(3) . . ?
O2 K1 O1 59.36(3) . . ?
O3 K1 N1 60.97(3) . . ?
O3 K1 N2 118.96(3) . . ?
O3 K1 O1 101.71(3) . . ?
O3 K1 O2 121.29(3) . . ?
O4 K1 N1 119.79(3) . . ?
O4 K1 N2 60.31(3) . . ?
O4 K1 O1 140.24(3) . . ?
O4 K1 O2 98.64(3) . . ?
O4 K1 O3 59.37(3) . . ?
O5 K1 N1 60.51(3) . . ?
O5 K1 N2 120.54(3) . . ?
O5 K1 O1 99.68(3) . . ?
O5 K1 O2 141.98(3) . . ?
O5 K1 O3 92.41(3) . . ?
O5 K1 O4 114.69(3) . . ?
O5 K1 O6 59.74(3) . . ?
O6 K1 N1 119.63(3) . . ?
O6 K1 N2 61.35(3) . . ?
O6 K1 O1 123.32(3) . . ?
O6 K1 O2 103.18(3) . . ?
O6 K1 O3 128.86(3) . . ?
O6 K1 O4 92.27(3) . . ?
C14 N1 K1 109.69(7) . . ?
C22 N1 K1 107.80(7) . . ?
C22 N1 C14 109.88(10) . . ?
C22 N1 C28 110.19(10) . . ?
C28 N1 K1 110.10(7) . . ?
C28 N1 C14 109.18(10) . . ?
C21 N2 K1 109.87(7) . . ?
C27 N2 K1 110.55(7) . . ?
C27 N2 C21 108.92(10) . . ?
C27 N2 C33 110.66(10) . . ?
C33 N2 K1 106.49(7) . . ?
C33 N2 C21 110.34(11) . . ?
C15 O1 K1 116.53(8) . . ?
C15 O1 C16 107.77(11) . . ?
C15 O1 C18 132.1(4) . . ?
C16 O1 K1 115.29(8) . . ?
C18 O1 K1 109.4(4) . . ?
C17 O2 K1 115.87(8) . . ?
C19 O2 K1 110.8(4) . . ?
C20 O2 K1 116.29(8) . . ?
C20 O2 C17 108.01(11) . . ?
C20 O2 C19 131.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 108.7 . . ?
N1 C14 H14B 108.7 . . ?
N1 C14 C15 114.38(11) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
O1 C15 C14 109.56(11) . . ?
O1 C15 H15A 109.8 . . ?
O1 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O1 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
O1 C16 C17 108.28(13) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
O2 C17 C16 108.90(13) . . ?
O2 C17 H17A 109.9 . . ?
O2 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O1 C18 H18A 111.3 . . ?
O1 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 O1 102.3(9) . . ?
C19 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
O2 C19 H19A 112.1 . . ?
O2 C19 H19B 112.1 . . ?
C18 C19 O2 98.3(9) . . ?
C18 C19 H19A 112.1 . . ?
C18 C19 H19B 112.1 . . ?
H19A C19 H19B 109.7 . . ?
O2 C20 H20A 109.6 . . ?
O2 C20 H20B 109.6 . . ?
O2 C20 C21 110.12(12) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N2 C21 C20 114.21(11) . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N1 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
N1 C22 C23 113.98(10) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O3 C23 C22 109.65(10) . . ?
O3 C23 H23A 109.7 . . ?
O3 C23 H23B 109.7 . . ?
C23 O3 K1 118.37(7) . . ?
C23 O3 C24 111.02(9) . . ?
C24 O3 K1 114.09(7) . . ?
O3 C24 H24A 110.0 . . ?
O3 C24 H24B 110.0 . . ?
O3 C24 C25 108.65(10) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O4 C25 C24 108.85(10) . . ?
O4 C25 H25A 109.9 . . ?
O4 C25 H25B 109.9 . . ?
C25 O4 K1 118.21(7) . . ?
C25 O4 C26 111.14(9) . . ?
C26 O4 K1 116.27(7) . . ?
O4 C26 H26A 109.9 . . ?
O4 C26 H26B 109.9 . . ?
O4 C26 C27 108.88(10) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
N2 C27 C26 113.02(10) . . ?
N2 C27 H27A 109.0 . . ?
N2 C27 H27B 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N1 C28 H28A 108.7 . . ?
N1 C28 H28B 108.7 . . ?
N1 C28 C29 114.17(10) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O5 C29 C28 108.89(10) . . ?
O5 C29 H29A 109.9 . . ?
O5 C29 H29B 109.9 . . ?
C29 O5 K1 117.90(7) . . ?
C29 O5 C30 111.24(9) . . ?
C30 O5 K1 118.78(7) . . ?
O5 C30 H30A 109.9 . . ?
O5 C30 H30B 109.9 . . ?
O5 C30 C31 108.73(10) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O6 C31 C30 109.00(10) . . ?
O6 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C31 O6 K1 113.69(7) . . ?
C31 O6 C32 110.89(10) . . ?
C32 O6 K1 118.53(7) . . ?
O6 C32 H32A 109.8 . . ?
O6 C32 H32B 109.8 . . ?
O6 C32 C33 109.20(10) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N2 C33 C32 114.17(11) . . ?
N2 C33 H33A 108.7 . . ?
N2 C33 H33B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?

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
C1 C8 C9 C3 -0.60(18) . . . . ?
C1 C8 C9 C4 178.29(11) . . . . ?
Ge1 C1 C8 C7 -179.84(9) . . . . ?
Ge1 C1 C8 C9 1.29(18) . . . . ?
Ge1 C2 C3 C9 -0.81(18) . . . . ?
Ge1 C2 C10 C11 57.00(12) . . . . ?
Ge1 C2 C10 C12 -60.61(13) . . . . ?
Ge1 C2 C10 C13 178.75(9) . . . . ?
C2 C3 C9 C4 -178.48(12) . . . . ?
C2 C3 C9 C8 0.4(2) . . . . ?
C3 C2 C10 C11 -123.84(12) . . . . ?
C3 C2 C10 C12 118.56(13) . . . . ?
C3 C2 C10 C13 -2.09(16) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C4 C9 C3 179.74(12) . . . . ?
C5 C4 C9 C8 0.78(19) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C6 C7 C8 C1 -178.92(12) . . . . ?
C6 C7 C8 C9 0.01(19) . . . . ?
C7 C8 C9 C3 -179.52(11) . . . . ?
C7 C8 C9 C4 -0.62(17) . . . . ?
C8 C1 Ge1 C2 -1.34(12) . . . . ?
C9 C4 C5 C6 -0.3(2) . . . . ?
C10 C2 C3 C9 -179.94(11) . . . . ?
K1 N1 C14 C15 42.38(13) . . . . ?
K1 N1 C22 C23 48.34(11) . . . . ?
K1 N1 C28 C29 38.82(12) . . . . ?
K1 N2 C21 C20 40.64(14) . . . . ?
K1 N2 C27 C26 40.09(12) . . . . ?
K1 N2 C33 C32 49.76(12) . . . . ?
K1 O1 C15 C14 50.46(13) . . . . ?
K1 O1 C16 C17 -49.14(15) . . . . ?
K1 O1 C18 C19 64.7(8) . . . . ?
K1 O2 C17 C16 -48.72(16) . . . . ?
K1 O2 C19 C18 62.4(8) . . . . ?
K1 O2 C20 C21 51.44(14) . . . . ?
K1 O3 C24 C25 -54.09(11) . . . . ?
K1 O4 C26 C27 54.56(11) . . . . ?
K1 O5 C30 C31 -38.06(12) . . . . ?
K1 O6 C32 C33 43.86(12) . . . . ?
N1 C14 C15 O1 -63.94(15) . . . . ?
N1 C22 C23 O3 -64.20(14) . . . . ?
N1 C28 C29 O5 -61.52(14) . . . . ?
O1 C16 C17 O2 64.52(17) . . . . ?
O1 C18 C19 O2 -83.7(8) . . . . ?
O2 C20 C21 N2 -63.29(17) . . . . ?
C14 N1 C22 C23 167.84(10) . . . . ?
C14 N1 C28 C29 -81.65(13) . . . . ?
C15 O1 C16 C17 178.78(13) . . . . ?
C15 O1 C18 C19 -98.5(7) . . . . ?
C16 O1 C15 C14 -178.12(11) . . . . ?
C17 O2 C20 C21 -176.32(12) . . . . ?
C18 O1 C15 C14 -147.3(7) . . . . ?
C19 O2 C20 C21 -145.1(7) . . . . ?
C20 O2 C17 C16 178.81(13) . . . . ?
C20 O2 C19 C18 -101.7(7) . . . . ?
C21 N2 C27 C26 -80.73(13) . . . . ?
C21 N2 C33 C32 168.96(11) . . . . ?
C22 N1 C14 C15 -75.95(13) . . . . ?
C22 N1 C28 C29 157.58(10) . . . . ?
C22 C23 O3 K1 44.12(12) . . . . ?
C22 C23 O3 C24 178.90(10) . . . . ?
C23 O3 C24 C25 169.08(10) . . . . ?
O3 C24 C25 O4 62.03(13) . . . . ?
C24 C25 O4 K1 -40.46(12) . . . . ?
C24 C25 O4 C26 -178.70(10) . . . . ?
C25 O4 C26 C27 -166.32(10) . . . . ?
O4 C26 C27 N2 -64.15(14) . . . . ?
C27 N2 C21 C20 161.87(12) . . . . ?
C27 N2 C33 C32 -70.43(13) . . . . ?
C28 N1 C14 C15 163.10(11) . . . . ?
C28 N1 C22 C23 -71.82(13) . . . . ?
C28 C29 O5 K1 52.52(12) . . . . ?
C28 C29 O5 C30 -165.29(10) . . . . ?
C29 O5 C30 C31 -179.88(10) . . . . ?
O5 C30 C31 O6 60.81(13) . . . . ?
C30 C31 O6 K1 -54.76(11) . . . . ?
C30 C31 O6 C32 168.71(10) . . . . ?
C31 O6 C32 C33 178.05(10) . . . . ?
O6 C32 C33 N2 -65.37(14) . . . . ?
C33 N2 C21 C20 -76.47(14) . . . . ?
C33 N2 C27 C26 157.82(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_GeNpK_2benzil
_database_code_depnum_ccdc_archive 'CCDC 2301148'
loop_
_audit_author_name
_audit_author_address
'Yoshiyuki Mizuhata'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H43 Ge K O5'
_chemical_formula_sum            'C45 H43 Ge K O5'
_chemical_formula_weight         775.48
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.666(2)
_cell_length_b                   14.7024(14)
_cell_length_c                   24.960(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7950.7(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.771
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.7110
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1748 before and 0.1159 after correction.
The Ratio of minimum to maximum transmission is 0.8667.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            140103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7937
_reflns_number_total             9116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+6.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30154(7) 0.68735(10) 0.36703(6) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.259633 0.708926 0.377995 0.021 Uiso 1 1 calc R U . . .
Ge1 Ge 0.29799(2) 0.62196(2) 0.29899(2) 0.01698(6) Uani 1 1 d . . . . .
C2 C 0.38089(8) 0.63135(11) 0.26940(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.41611(8) 0.69566(11) 0.29241(7) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.457846 0.696877 0.280755 0.027 Uiso 1 1 calc R U . . .
C4 C 0.44051(8) 0.83872(12) 0.33690(7) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.477437 0.838201 0.316376 0.033 Uiso 1 1 calc R U . . .
C5 C 0.42835(10) 0.91242(13) 0.36970(8) 0.0361(4) Uani 1 1 d . . . . .
H5 H 0.456528 0.961861 0.371177 0.043 Uiso 1 1 calc R U . . .
C6 C 0.37525(10) 0.91415(13) 0.40029(8) 0.0344(4) Uani 1 1 d . . . . .
H6 H 0.365890 0.965427 0.421977 0.041 Uiso 1 1 calc R U . . .
C7 C 0.33582(8) 0.83999(11) 0.39889(7) 0.0244(3) Uani 1 1 d . . . . .
H7 H 0.300027 0.840420 0.420868 0.029 Uiso 1 1 calc R U . . .
C8 C 0.39994(7) 0.76484(11) 0.33308(6) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.34698(7) 0.76462(10) 0.36622(6) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.40353(9) 0.57267(13) 0.22309(8) 0.0305(4) Uani 1 1 d . . . . .
C11 C 0.39037(13) 0.47255(13) 0.23521(9) 0.0456(6) Uani 1 1 d . . . . .
H11A H 0.407158 0.434619 0.206398 0.068 Uiso 1 1 calc R U . . .
H11B H 0.345690 0.463095 0.237745 0.068 Uiso 1 1 calc R U . . .
H11C H 0.409831 0.455774 0.269249 0.068 Uiso 1 1 calc R U . . .
C12 C 0.36800(13) 0.59924(15) 0.17227(8) 0.0448(5) Uani 1 1 d . . . . .
H12A H 0.382634 0.562497 0.142070 0.067 Uiso 1 1 calc R U . . .
H12B H 0.374867 0.663802 0.164533 0.067 Uiso 1 1 calc R U . . .
H12C H 0.323823 0.588388 0.177739 0.067 Uiso 1 1 calc R U . . .
C13 C 0.47239(12) 0.5838(2) 0.21284(14) 0.0753(10) Uani 1 1 d . . . . .
H13A H 0.495474 0.565579 0.244844 0.113 Uiso 1 1 calc R U . . .
H13B H 0.481376 0.647634 0.204534 0.113 Uiso 1 1 calc R U . . .
H13C H 0.484654 0.545510 0.182531 0.113 Uiso 1 1 calc R U . . .
O1 O 0.24252(5) 0.54159(7) 0.26978(4) 0.0218(2) Uani 1 1 d . . . . .
C14 C 0.20930(7) 0.58009(11) 0.22784(6) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.21586(7) 0.67069(11) 0.22195(6) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.25591(5) 0.71200(7) 0.25666(5) 0.0215(2) Uani 1 1 d . . . . .
C16 C 0.17361(7) 0.51407(11) 0.19630(6) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.14009(8) 0.44528(12) 0.22204(7) 0.0270(4) Uani 1 1 d . . . . .
H17 H 0.139201 0.443103 0.260076 0.032 Uiso 1 1 calc R U . . .
C18 C 0.10833(10) 0.38060(13) 0.19289(9) 0.0350(4) Uani 1 1 d . . . . .
H18 H 0.085662 0.334466 0.210866 0.042 Uiso 1 1 calc R U . . .
C19 C 0.10956(10) 0.38305(13) 0.13728(9) 0.0365(4) Uani 1 1 d . . . . .
H19 H 0.088095 0.338221 0.117184 0.044 Uiso 1 1 calc R U . . .
C20 C 0.14205(9) 0.45077(13) 0.11119(8) 0.0311(4) Uani 1 1 d . . . . .
H20 H 0.142348 0.453096 0.073156 0.037 Uiso 1 1 calc R U . . .
C21 C 0.17414(8) 0.51519(11) 0.14050(7) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.196897 0.560925 0.122260 0.029 Uiso 1 1 calc R U . . .
C22 C 0.18623(8) 0.73077(11) 0.18236(7) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.12599(8) 0.71674(12) 0.16415(7) 0.0272(4) Uani 1 1 d . . . . .
H23 H 0.102152 0.668273 0.178475 0.033 Uiso 1 1 calc R U . . .
C24 C 0.10068(9) 0.77315(13) 0.12522(8) 0.0317(4) Uani 1 1 d . . . . .
H24 H 0.060209 0.761704 0.112222 0.038 Uiso 1 1 calc R U . . .
C25 C 0.13413(10) 0.84595(13) 0.10527(8) 0.0326(4) Uani 1 1 d . . . . .
H25 H 0.116575 0.884556 0.078830 0.039 Uiso 1 1 calc R U . . .
C26 C 0.19329(9) 0.86226(13) 0.12403(8) 0.0305(4) Uani 1 1 d . . . . .
H26 H 0.216185 0.912457 0.110624 0.037 Uiso 1 1 calc R U . . .
C27 C 0.21928(8) 0.80534(11) 0.16244(7) 0.0248(3) Uani 1 1 d . . . . .
H27 H 0.259778 0.817158 0.175260 0.030 Uiso 1 1 calc R U . . .
C28 C 0.31868(7) 0.59633(10) 0.39622(6) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.31269(5) 0.52959(7) 0.35475(4) 0.0202(2) Uani 1 1 d . . . . .
C29 C 0.26930(8) 0.57336(11) 0.43918(7) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.22736(7) 0.62536(9) 0.44893(6) 0.0399(4) Uani 1 1 d . . . . .
C30 C 0.38243(8) 0.60041(11) 0.42174(7) 0.0214(3) Uani 1 1 d . . . . .
C31 C 0.43296(8) 0.55978(12) 0.39745(8) 0.0284(4) Uani 1 1 d . . . . .
H31 H 0.427580 0.526371 0.365202 0.034 Uiso 1 1 calc R U . . .
C32 C 0.49143(9) 0.56756(15) 0.41993(9) 0.0388(5) Uani 1 1 d . . . . .
H32 H 0.525775 0.539697 0.402884 0.047 Uiso 1 1 calc R U . . .
C33 C 0.49982(10) 0.61557(17) 0.46690(10) 0.0459(6) Uani 1 1 d . . . . .
H33 H 0.539751 0.620489 0.482358 0.055 Uiso 1 1 calc R U . . .
C34 C 0.44983(10) 0.65633(17) 0.49119(8) 0.0426(5) Uani 1 1 d . . . . .
H34 H 0.455470 0.689632 0.523432 0.051 Uiso 1 1 calc R U . . .
C35 C 0.39115(9) 0.64913(13) 0.46889(7) 0.0299(4) Uani 1 1 d . . . . .
H35 H 0.356995 0.677549 0.485910 0.036 Uiso 1 1 calc R U . . .
C36 C 0.27197(8) 0.48374(11) 0.46811(6) 0.0224(3) Uani 1 1 d . . . . .
C37 C 0.31558(8) 0.41634(12) 0.45746(7) 0.0272(4) Uani 1 1 d . . . . .
H37 H 0.346128 0.426063 0.430760 0.033 Uiso 1 1 calc R U . . .
C38 C 0.31445(10) 0.33499(13) 0.48580(8) 0.0345(4) Uani 1 1 d . . . . .
H38 H 0.344200 0.289233 0.478361 0.041 Uiso 1 1 calc R U . . .
C39 C 0.27007(10) 0.32034(14) 0.52488(8) 0.0366(4) Uani 1 1 d . . . . .
H39 H 0.269391 0.264575 0.544101 0.044 Uiso 1 1 calc R U . . .
C40 C 0.22676(10) 0.38700(13) 0.53588(8) 0.0344(4) Uani 1 1 d . . . . .
H40 H 0.196343 0.376904 0.562637 0.041 Uiso 1 1 calc R U . . .
C41 C 0.22770(9) 0.46845(12) 0.50791(7) 0.0275(4) Uani 1 1 d . . . . .
H41 H 0.198096 0.514185 0.515824 0.033 Uiso 1 1 calc R U . . .
K1 K 0.26761(2) 0.37426(2) 0.30869(2) 0.02701(9) Uani 1 1 d . . . . .
O5 O 0.36807(8) 0.27528(12) 0.33288(8) 0.0583(5) Uani 1 1 d . . . . .
C42 C 0.42662(14) 0.31027(17) 0.34571(13) 0.0632(8) Uani 1 1 d . . . . .
H42A H 0.423362 0.374605 0.357061 0.076 Uiso 1 1 calc R U . . .
H42B H 0.454467 0.306713 0.314328 0.076 Uiso 1 1 calc R U . . .
C43 C 0.45065(12) 0.25266(19) 0.39064(11) 0.0547(6) Uani 1 1 d . . . . .
H43A H 0.445109 0.283462 0.425580 0.066 Uiso 1 1 calc R U . . .
H43B H 0.494956 0.238640 0.385556 0.066 Uiso 1 1 calc R U . . .
C44 C 0.41138(11) 0.16613(15) 0.38741(10) 0.0435(5) Uani 1 1 d . . . . .
H44A H 0.437719 0.111265 0.384975 0.052 Uiso 1 1 calc R U . . .
H44B H 0.384016 0.160532 0.419003 0.052 Uiso 1 1 calc R U . . .
C45 C 0.37477(10) 0.17921(16) 0.33731(10) 0.0438(5) Uani 1 1 d . . . . .
H45A H 0.396964 0.154183 0.305924 0.053 Uiso 1 1 calc R U . . .
H45B H 0.333995 0.149194 0.340142 0.053 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
C1 H1 1.0000 . ?
C1 Ge1 1.9528(16) . ?
C1 C9 1.503(2) . ?
C1 C28 1.568(2) . ?
C1 K1 3.4520(16) 7_665 ?
Ge1 C2 1.9470(17) . ?
Ge1 O1 1.8365(11) . ?
Ge1 O2 1.9237(11) . ?
Ge1 O3 1.9703(11) . ?
Ge1 K1 3.9797(5) 7_665 ?
Ge1 K1 3.7088(5) . ?
C2 C3 1.344(2) . ?
C2 C10 1.523(2) . ?
C3 H3 0.9500 . ?
C3 C8 1.479(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C4 C8 1.401(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C9 1.397(2) . ?
C7 K1 3.2163(18) 7_665 ?
C8 C9 1.415(2) . ?
C9 K1 3.2901(16) 7_665 ?
C10 C11 1.530(3) . ?
C10 C12 1.534(3) . ?
C10 C13 1.523(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 K1 3.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O1 C14 1.3907(19) . ?
O1 K1 2.7002(12) . ?
C14 C15 1.348(2) . ?
C14 C16 1.470(2) . ?
C15 O2 1.3682(19) . ?
C15 C22 1.473(2) . ?
O2 K1 2.7635(12) 7_665 ?
C16 C17 1.401(2) . ?
C16 C21 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(2) . ?
C22 C27 1.401(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9500 . ?
C28 O3 1.4321(18) . ?
C28 C29 1.552(2) . ?
C28 C30 1.522(2) . ?
O3 K1 2.7370(12) . ?
C29 O4 1.212(2) . ?
C29 C36 1.504(2) . ?
C30 C31 1.387(2) . ?
C30 C35 1.391(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(2) . ?
C36 C41 1.399(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
K1 O5 2.6870(16) . ?
O5 C42 1.406(3) . ?
O5 C45 1.424(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.499(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.533(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.493(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
Ge1 C1 H1 111.0 . . ?
Ge1 C1 K1 90.46(5) . 7_665 ?
C9 C1 H1 111.0 . . ?
C9 C1 Ge1 112.72(11) . . ?
C9 C1 C28 119.73(13) . . ?
C9 C1 K1 71.16(8) . 7_665 ?
C28 C1 H1 111.0 . . ?
C28 C1 Ge1 89.61(9) . . ?
C28 C1 K1 167.96(10) . 7_665 ?
K1 C1 H1 57.9 7_665 . ?
C1 Ge1 O3 73.67(5) . . ?
C1 Ge1 K1 115.70(5) . . ?
C1 Ge1 K1 60.16(5) . 7_665 ?
C2 Ge1 C1 105.00(7) . . ?
C2 Ge1 O3 99.66(6) . . ?
C2 Ge1 K1 104.96(5) . . ?
C2 Ge1 K1 106.65(5) . 7_665 ?
O1 Ge1 C1 133.46(6) . . ?
O1 Ge1 C2 119.91(6) . . ?
O1 Ge1 O2 85.09(5) . . ?
O1 Ge1 O3 86.72(5) . . ?
O1 Ge1 K1 112.97(4) . 7_665 ?
O1 Ge1 K1 43.77(4) . . ?
O2 Ge1 C1 99.07(6) . . ?
O2 Ge1 C2 100.37(6) . . ?
O2 Ge1 O3 159.87(5) . . ?
O2 Ge1 K1 128.86(3) . . ?
O2 Ge1 K1 38.99(3) . 7_665 ?
O3 Ge1 K1 131.09(3) . 7_665 ?
O3 Ge1 K1 46.04(3) . . ?
K1 Ge1 K1 147.984(7) . 7_665 ?
C3 C2 Ge1 114.30(12) . . ?
C3 C2 C10 122.67(16) . . ?
C10 C2 Ge1 123.01(12) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C8 129.98(16) . . ?
C8 C3 H3 115.0 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C8 121.88(17) . . ?
C8 C4 H4 119.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.02(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.02(17) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C9 122.16(16) . . ?
C6 C7 K1 108.90(13) . 7_665 ?
C9 C7 H7 118.9 . . ?
C9 C7 K1 80.58(10) . 7_665 ?
K1 C7 H7 80.5 7_665 . ?
C4 C8 C3 115.55(15) . . ?
C4 C8 C9 118.10(15) . . ?
C9 C8 C3 126.30(14) . . ?
C1 C9 K1 83.22(9) . 7_665 ?
C7 C9 C1 118.58(14) . . ?
C7 C9 C8 118.68(14) . . ?
C7 C9 K1 74.66(10) . 7_665 ?
C8 C9 C1 122.73(14) . . ?
C8 C9 K1 110.83(10) . 7_665 ?
C2 C10 C11 109.57(15) . . ?
C2 C10 C12 108.76(16) . . ?
C11 C10 C12 108.36(17) . . ?
C13 C10 C2 112.46(17) . . ?
C13 C10 C11 108.6(2) . . ?
C13 C10 C12 109.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 K1 129.45(13) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
K1 C11 H11A 115.3 . . ?
K1 C11 H11B 33.5 . . ?
K1 C11 H11C 76.8 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ge1 O1 K1 108.16(5) . . ?
C14 O1 Ge1 112.07(9) . . ?
C14 O1 K1 138.22(9) . . ?
O1 C14 C16 114.00(13) . . ?
C15 C14 O1 115.46(14) . . ?
C15 C14 C16 130.53(15) . . ?
C14 C15 O2 115.89(14) . . ?
C14 C15 C22 128.32(15) . . ?
O2 C15 C22 115.78(14) . . ?
Ge1 O2 K1 115.04(5) . 7_665 ?
C15 O2 Ge1 110.05(9) . . ?
C15 O2 K1 124.33(9) . 7_665 ?
C17 C16 C14 120.25(15) . . ?
C21 C16 C14 121.57(15) . . ?
C21 C16 C17 118.13(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.91(17) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.94(18) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.96(17) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.98(17) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.08(16) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C15 122.47(15) . . ?
C23 C22 C27 118.53(15) . . ?
C27 C22 C15 118.99(15) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.51(17) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.38(17) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.76(17) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.20(18) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.55(17) . . ?
C26 C27 H27 119.7 . . ?
O3 C28 C1 103.14(12) . . ?
O3 C28 C29 106.73(12) . . ?
O3 C28 C30 114.31(13) . . ?
C29 C28 C1 110.09(13) . . ?
C30 C28 C1 112.06(13) . . ?
C30 C28 C29 110.18(13) . . ?
Ge1 O3 K1 102.76(4) . . ?
C28 O3 Ge1 93.03(8) . . ?
C28 O3 K1 155.17(9) . . ?
O4 C29 C28 121.22(15) . . ?
O4 C29 C36 119.02(15) . . ?
C36 C29 C28 119.73(14) . . ?
C31 C30 C28 121.09(15) . . ?
C31 C30 C35 119.00(16) . . ?
C35 C30 C28 119.84(15) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.49(18) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.49(19) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.10(19) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C29 123.86(15) . . ?
C37 C36 C41 119.05(16) . . ?
C41 C36 C29 117.09(16) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.16(17) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.27(19) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.97(18) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.12(18) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.42(18) . . ?
C40 C41 H41 119.8 . . ?
C1 K1 Ge1 152.41(3) 7_655 . ?
C1 K1 Ge1 29.38(3) 7_655 7_655 ?
C1 K1 C11 150.43(4) 7_655 . ?
Ge1 K1 Ge1 167.078(13) . 7_655 ?
C7 K1 C1 43.75(4) 7_655 7_655 ?
C7 K1 Ge1 69.37(3) 7_655 7_655 ?
C7 K1 Ge1 108.85(3) 7_655 . ?
C7 K1 C9 24.76(4) 7_655 7_655 ?
C7 K1 C11 161.86(5) 7_655 . ?
C9 K1 C1 25.63(4) 7_655 7_655 ?
C9 K1 Ge1 45.60(3) 7_655 7_655 ?
C9 K1 Ge1 130.05(3) 7_655 . ?
C9 K1 C11 173.38(4) 7_655 . ?
C11 K1 Ge1 55.38(3) . . ?
C11 K1 Ge1 128.13(3) . 7_655 ?
O1 K1 C1 142.15(4) . 7_655 ?
O1 K1 Ge1 28.07(2) . . ?
O1 K1 Ge1 139.06(3) . 7_655 ?
O1 K1 C7 104.73(4) . 7_655 ?
O1 K1 C9 116.84(4) . 7_655 ?
O1 K1 C11 65.98(4) . . ?
O1 K1 O2 125.48(4) . 7_655 ?
O1 K1 O3 57.50(3) . . ?
O2 K1 C1 55.32(4) 7_655 7_655 ?
O2 K1 Ge1 25.97(2) 7_655 7_655 ?
O2 K1 Ge1 148.18(3) 7_655 . ?
O2 K1 C7 93.74(4) 7_655 7_655 ?
O2 K1 C9 69.09(4) 7_655 7_655 ?
O2 K1 C11 104.33(4) 7_655 . ?
O3 K1 C1 129.94(4) . 7_655 ?
O3 K1 Ge1 158.55(3) . 7_655 ?
O3 K1 Ge1 31.21(2) . . ?
O3 K1 C7 94.89(4) . 7_655 ?
O3 K1 C9 119.65(4) . 7_655 ?
O3 K1 C11 66.97(4) . . ?
O3 K1 O2 169.57(4) . 7_655 ?
O5 K1 C1 79.96(5) . 7_655 ?
O5 K1 Ge1 78.36(4) . 7_655 ?
O5 K1 Ge1 113.75(4) . . ?
O5 K1 C7 108.80(5) . 7_655 ?
O5 K1 C9 104.35(5) . 7_655 ?
O5 K1 C11 74.27(6) . . ?
O5 K1 O1 137.50(5) . . ?
O5 K1 O2 77.73(5) . 7_655 ?
O5 K1 O3 93.92(5) . . ?
C42 O5 K1 125.73(15) . . ?
C42 O5 C45 104.67(17) . . ?
C45 O5 K1 129.57(14) . . ?
O5 C42 H42A 110.5 . . ?
O5 C42 H42B 110.5 . . ?
O5 C42 C43 106.1(2) . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C42 C43 C44 103.70(19) . . ?
H43A C43 H43B 109.0 . . ?
C44 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.0 . . ?
C45 C44 C43 103.4(2) . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
O5 C45 C44 104.28(18) . . ?
O5 C45 H45A 110.9 . . ?
O5 C45 H45B 110.9 . . ?
C44 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?

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
C1 Ge1 O1 C14 108.74(12) . . . . ?
C1 Ge1 O1 K1 -82.79(8) . . . . ?
C1 C28 O3 Ge1 6.32(11) . . . . ?
C1 C28 O3 K1 -123.6(2) . . . . ?
C1 C28 C29 O4 -4.8(2) . . . . ?
C1 C28 C29 C36 173.10(13) . . . . ?
C1 C28 C30 C31 -101.44(18) . . . . ?
C1 C28 C30 C35 75.51(19) . . . . ?
Ge1 C1 C9 C7 150.72(13) . . . . ?
Ge1 C1 C9 C8 -28.12(19) . . . . ?
Ge1 C1 C9 K1 82.32(8) . . . 7_665 ?
Ge1 C1 C28 O3 -6.37(11) . . . . ?
Ge1 C1 C28 C29 -119.95(11) . . . . ?
Ge1 C1 C28 C30 117.06(12) . . . . ?
Ge1 C2 C3 C8 -5.9(2) . . . . ?
Ge1 C2 C10 C11 -51.0(2) . . . . ?
Ge1 C2 C10 C12 67.32(19) . . . . ?
Ge1 C2 C10 C13 -171.9(2) . . . . ?
Ge1 O1 C14 C15 -10.34(18) . . . . ?
Ge1 O1 C14 C16 168.37(11) . . . . ?
C2 Ge1 O1 C14 -88.27(12) . . . . ?
C2 Ge1 O1 K1 80.21(7) . . . . ?
C2 C3 C8 C4 -161.08(18) . . . . ?
C2 C3 C8 C9 16.3(3) . . . . ?
C2 C10 C11 K1 32.0(2) . . . . ?
C3 C2 C10 C11 130.74(19) . . . . ?
C3 C2 C10 C12 -111.0(2) . . . . ?
C3 C2 C10 C13 9.8(3) . . . . ?
C3 C8 C9 C1 5.0(2) . . . . ?
C3 C8 C9 C7 -173.86(16) . . . . ?
C3 C8 C9 K1 -90.43(16) . . . 7_665 ?
C4 C5 C6 C7 2.1(3) . . . . ?
C4 C8 C9 C1 -177.66(15) . . . . ?
C4 C8 C9 C7 3.5(2) . . . . ?
C4 C8 C9 K1 86.93(16) . . . 7_665 ?
C5 C4 C8 C3 174.13(17) . . . . ?
C5 C4 C8 C9 -3.5(3) . . . . ?
C5 C6 C7 C9 -2.1(3) . . . . ?
C5 C6 C7 K1 -92.7(2) . . . 7_665 ?
C6 C7 C9 C1 -179.68(17) . . . . ?
C6 C7 C9 C8 -0.8(3) . . . . ?
C6 C7 C9 K1 -106.47(18) . . . 7_665 ?
C8 C4 C5 C6 0.7(3) . . . . ?
C9 C1 C28 O3 -122.52(14) . . . . ?
C9 C1 C28 C29 123.89(15) . . . . ?
C9 C1 C28 C30 0.9(2) . . . . ?
C10 C2 C3 C8 172.53(17) . . . . ?
C12 C10 C11 K1 -86.50(19) . . . . ?
C13 C10 C11 K1 155.25(17) . . . . ?
O1 C14 C15 O2 2.3(2) . . . . ?
O1 C14 C15 C22 -178.83(15) . . . . ?
O1 C14 C16 C17 43.2(2) . . . . ?
O1 C14 C16 C21 -133.95(16) . . . . ?
C14 C15 O2 Ge1 6.43(17) . . . . ?
C14 C15 O2 K1 -136.21(12) . . . 7_665 ?
C14 C15 C22 C23 35.0(3) . . . . ?
C14 C15 C22 C27 -145.53(18) . . . . ?
C14 C16 C17 C18 -177.40(17) . . . . ?
C14 C16 C21 C20 177.75(16) . . . . ?
C15 C14 C16 C17 -138.38(19) . . . . ?
C15 C14 C16 C21 44.5(3) . . . . ?
C15 C22 C23 C24 -177.54(16) . . . . ?
C15 C22 C27 C26 178.43(16) . . . . ?
O2 Ge1 O1 C14 10.89(10) . . . . ?
O2 Ge1 O1 K1 179.36(6) . . . . ?
O2 C15 C22 C23 -146.06(16) . . . . ?
O2 C15 C22 C27 33.4(2) . . . . ?
C16 C14 C15 O2 -176.17(16) . . . . ?
C16 C14 C15 C22 2.7(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C22 C15 O2 Ge1 -172.61(11) . . . . ?
C22 C15 O2 K1 44.76(18) . . . 7_665 ?
C22 C23 C24 C25 -2.2(3) . . . . ?
C23 C22 C27 C26 -2.1(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C27 C22 C23 C24 3.0(3) . . . . ?
C28 C1 C9 C7 -105.95(17) . . . . ?
C28 C1 C9 C8 75.2(2) . . . . ?
C28 C1 C9 K1 -174.35(13) . . . 7_665 ?
C28 C29 C36 C37 -2.5(2) . . . . ?
C28 C29 C36 C41 177.48(14) . . . . ?
C28 C30 C31 C32 177.04(16) . . . . ?
C28 C30 C35 C34 -177.27(17) . . . . ?
O3 Ge1 O1 C14 172.48(11) . . . . ?
O3 Ge1 O1 K1 -19.05(5) . . . . ?
O3 C28 C29 O4 -116.09(18) . . . . ?
O3 C28 C29 C36 61.84(18) . . . . ?
O3 C28 C30 C31 15.4(2) . . . . ?
O3 C28 C30 C35 -167.60(14) . . . . ?
C29 C28 O3 Ge1 122.32(11) . . . . ?
C29 C28 O3 K1 -7.6(3) . . . . ?
C29 C28 C30 C31 135.62(16) . . . . ?
C29 C28 C30 C35 -47.4(2) . . . . ?
C29 C36 C37 C38 -179.44(17) . . . . ?
C29 C36 C41 C40 179.22(16) . . . . ?
O4 C29 C36 C37 175.46(18) . . . . ?
O4 C29 C36 C41 -4.5(2) . . . . ?
C30 C28 O3 Ge1 -115.60(12) . . . . ?
C30 C28 O3 K1 114.5(2) . . . . ?
C30 C28 C29 O4 119.27(18) . . . . ?
C30 C28 C29 C36 -62.81(18) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C30 C35 C34 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C30 0.1(3) . . . . ?
C35 C30 C31 C32 0.1(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C36 C41 C40 -0.8(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C41 C36 C37 C38 0.6(3) . . . . ?
K1 C1 C9 C7 68.40(13) 7_665 . . . ?
K1 C1 C9 C8 -110.44(15) 7_665 . . . ?
K1 C1 C28 O3 84.0(5) 7_665 . . . ?
K1 C1 C28 C29 -29.6(5) 7_665 . . . ?
K1 C1 C28 C30 -152.6(4) 7_665 . . . ?
K1 Ge1 O1 C14 38.80(11) 7_665 . . . ?
K1 Ge1 O1 C14 -168.47(13) . . . . ?
K1 Ge1 O1 K1 -152.73(3) 7_665 . . . ?
K1 C7 C9 C1 -73.21(13) 7_665 . . . ?
K1 C7 C9 C8 105.68(14) 7_665 . . . ?
K1 O1 C14 C15 -173.78(11) . . . . ?
K1 O1 C14 C16 4.9(2) . . . . ?
K1 O5 C42 C43 139.58(17) . . . . ?
K1 O5 C45 C44 -135.31(16) . . . . ?
O5 C42 C43 C44 19.1(3) . . . . ?
C42 O5 C45 C44 43.0(3) . . . . ?
C42 C43 C44 C45 6.5(3) . . . . ?
C43 C44 C45 O5 -29.6(2) . . . . ?
C45 O5 C42 C43 -38.8(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 145 44 ' '
2 0.500 0.000 0.500 145 44 ' '
3 0.500 0.500 0.000 145 44 ' '
4 1.000 0.500 0.500 145 44 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
