# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AT1083_a
_database_code_depnum_ccdc_archive 'CCDC 2078935'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_publcif_datablock.id            {67828e27-5ff9-49ea-bc0c-a2a2b756291a}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 Ge O4'
_chemical_formula_sum            'C34 H36 Ge O4'
_chemical_formula_weight         581.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1550 1.8000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.2702(8)
_cell_length_b                   10.6138(4)
_cell_length_c                   16.3833(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.212(5)
_cell_angle_gamma                90
_cell_volume                     2792.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9554
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.32
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.19
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_max          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71564
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2735
_reflns_number_gt                2567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+4.6828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2735
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.250000 0.39028(2) 0.500000 0.00984(8) Uani 1 2 d S T P . .
O1 O 0.11784(7) 0.46322(11) 0.58058(7) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.35264(7) 0.59169(10) 0.58326(7) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.18559(9) 0.50107(15) 0.56885(9) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.16862(9) 0.27840(14) 0.43027(9) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.21361(10) 0.63009(15) 0.59926(10) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.15405(11) 0.71048(16) 0.62385(10) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.099032 0.680359 0.623655 0.022 Uiso 1 1 calc R U . . .
C5 C 0.17359(12) 0.83308(17) 0.64847(12) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.132496 0.886399 0.665304 0.031 Uiso 1 1 calc R U . . .
C6 C 0.25369(13) 0.87723(17) 0.64830(13) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.267100 0.961731 0.664326 0.034 Uiso 1 1 calc R U . . .
C7 C 0.31441(11) 0.79988(16) 0.62511(11) 0.0222(4) Uani 1 1 d . . . . .
H7 H 0.369105 0.831261 0.625178 0.027 Uiso 1 1 calc R U . . .
C8 C 0.29511(10) 0.67597(15) 0.60169(10) 0.0142(3) Uani 1 1 d . . . . .
C9 C 0.43520(10) 0.63633(18) 0.57934(11) 0.0216(4) Uani 1 1 d . . . . .
H9A H 0.469451 0.566390 0.564840 0.032 Uiso 1 1 calc R U . . .
H9B H 0.459863 0.670634 0.633261 0.032 Uiso 1 1 calc R U . . .
H9C H 0.432656 0.702435 0.537253 0.032 Uiso 1 1 calc R U . . .
C10 C 0.12786(9) 0.18366(14) 0.46902(10) 0.0132(3) Uani 1 1 d . . . . .
C11 C 0.07699(10) 0.09568(15) 0.42138(10) 0.0150(3) Uani 1 1 d . . . . .
H11 H 0.049667 0.033012 0.448609 0.018 Uiso 1 1 calc R U . . .
C12 C 0.06523(10) 0.09714(15) 0.33564(10) 0.0144(3) Uani 1 1 d . . . . .
C13 C 0.10471(10) 0.19159(15) 0.29773(10) 0.0134(3) Uani 1 1 d . . . . .
H13 H 0.096580 0.195322 0.239054 0.016 Uiso 1 1 calc R U . . .
C14 C 0.15597(9) 0.28127(14) 0.34297(10) 0.0122(3) Uani 1 1 d . . . . .
C15 C 0.13803(11) 0.16962(16) 0.56190(10) 0.0178(3) Uani 1 1 d . . . . .
H15A H 0.195804 0.147064 0.583593 0.027 Uiso 1 1 calc R U . . .
H15B H 0.100752 0.103258 0.575833 0.027 Uiso 1 1 calc R U . . .
H15C H 0.124117 0.249442 0.586482 0.027 Uiso 1 1 calc R U . . .
C16 C 0.01374(11) -0.00173(16) 0.28428(10) 0.0188(4) Uani 1 1 d . . . . .
H16A H 0.047189 -0.041249 0.246619 0.028 Uiso 1 1 calc R U . . .
H16B H -0.035459 0.037918 0.252114 0.028 Uiso 1 1 calc R U . . .
H16C H -0.003905 -0.065960 0.320816 0.028 Uiso 1 1 calc R U . . .
C17 C 0.19764(10) 0.37491(15) 0.29348(10) 0.0142(3) Uani 1 1 d . . . . .
H17A H 0.258125 0.363227 0.305317 0.021 Uiso 1 1 calc R U . . .
H17B H 0.183691 0.460701 0.308641 0.021 Uiso 1 1 calc R U . . .
H17C H 0.178135 0.361563 0.234362 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C2 1.9960(15) 2_556 ?
Ge1 C2 1.9960(15) . ?
Ge1 C1 2.0326(15) 2_556 ?
Ge1 C1 2.0326(15) . ?
O1 C1 1.2172(19) . ?
O2 C8 1.3630(19) . ?
O2 C9 1.4356(19) . ?
C1 C3 1.503(2) . ?
C2 C10 1.410(2) . ?
C2 C14 1.412(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.407(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(2) . ?
C10 C15 1.511(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(2) . ?
C12 C16 1.512(2) . ?
C13 C14 1.398(2) . ?
C13 H13 0.9500 . ?
C14 C17 1.510(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
C2 Ge1 C2 106.98(9) 2_556 . ?
C2 Ge1 C1 107.95(6) 2_556 2_556 ?
C2 Ge1 C1 112.35(6) . 2_556 ?
C2 Ge1 C1 112.35(6) 2_556 . ?
C2 Ge1 C1 107.95(6) . . ?
C1 Ge1 C1 109.31(9) 2_556 . ?
C8 O2 C9 118.29(13) . . ?
O1 C1 C3 118.86(14) . . ?
O1 C1 Ge1 117.20(12) . . ?
C3 C1 Ge1 123.72(11) . . ?
C10 C2 C14 117.94(14) . . ?
C10 C2 Ge1 118.89(11) . . ?
C14 C2 Ge1 122.86(11) . . ?
C4 C3 C8 118.30(15) . . ?
C4 C3 C1 117.66(14) . . ?
C8 C3 C1 123.99(14) . . ?
C5 C4 C3 121.35(16) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.33(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.87(17) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.79(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
O2 C8 C7 123.27(15) . . ?
O2 C8 C3 116.36(14) . . ?
C7 C8 C3 120.32(15) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 120.22(14) . . ?
C11 C10 C15 117.09(14) . . ?
C2 C10 C15 122.68(14) . . ?
C12 C11 C10 122.05(15) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 117.52(15) . . ?
C11 C12 C16 122.01(15) . . ?
C13 C12 C16 120.44(15) . . ?
C12 C13 C14 122.25(15) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C2 120.01(14) . . ?
C13 C14 C17 116.40(14) . . ?
C2 C14 C17 123.56(14) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
O1 C1 C3 C4 -13.2(2) . . . . ?
Ge1 C1 C3 C4 161.34(12) . . . . ?
O1 C1 C3 C8 169.13(15) . . . . ?
Ge1 C1 C3 C8 -16.3(2) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C1 C3 C4 C5 -176.53(16) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C9 O2 C8 C7 -6.8(2) . . . . ?
C9 O2 C8 C3 175.75(14) . . . . ?
C6 C7 C8 O2 -175.59(16) . . . . ?
C6 C7 C8 C3 1.8(3) . . . . ?
C4 C3 C8 O2 175.18(14) . . . . ?
C1 C3 C8 O2 -7.1(2) . . . . ?
C4 C3 C8 C7 -2.4(2) . . . . ?
C1 C3 C8 C7 175.31(15) . . . . ?
C14 C2 C10 C11 0.3(2) . . . . ?
Ge1 C2 C10 C11 -173.49(12) . . . . ?
C14 C2 C10 C15 178.74(14) . . . . ?
Ge1 C2 C10 C15 5.0(2) . . . . ?
C2 C10 C11 C12 0.5(2) . . . . ?
C15 C10 C11 C12 -177.99(15) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C10 C11 C12 C16 176.91(15) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C16 C12 C13 C14 -176.97(14) . . . . ?
C12 C13 C14 C2 -0.5(2) . . . . ?
C12 C13 C14 C17 177.49(14) . . . . ?
C10 C2 C14 C13 -0.3(2) . . . . ?
Ge1 C2 C14 C13 173.19(11) . . . . ?
C10 C2 C14 C17 -178.13(14) . . . . ?
Ge1 C2 C14 C17 -4.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9A O1 0.98 2.41 3.151(2) 132.2 6_665 yes

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.054




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1091_a
_database_code_depnum_ccdc_archive 'CCDC 2078937'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_publcif_datablock.id            {4b190722-57ca-4c0f-8349-6cd6b84f9285}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 Ge O2'
_chemical_formula_sum            'C34 H36 Ge O2'
_chemical_formula_weight         549.22

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7158(4)
_cell_length_b                   12.7206(4)
_cell_length_c                   18.0599(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.229(2)
_cell_angle_gamma                90
_cell_volume                     2790.16(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.91
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            192347
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         33.228
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10673
_reflns_number_gt                7458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.2587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10673
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.30015(2) 0.25276(2) 0.55361(2) 0.01335(5) Uani 1 1 d . . . . .
O1 O 0.32507(12) 0.23279(11) 0.71543(8) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.45535(11) 0.23042(10) 0.46894(8) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.35810(14) 0.19652(13) 0.66416(10) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.44854(14) 0.26145(12) 0.53124(10) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.22600(13) 0.38795(12) 0.55741(9) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.20509(13) 0.15734(12) 0.47548(10) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.45132(14) 0.11970(13) 0.67995(10) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.45867(14) 0.05339(13) 0.61951(10) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.404871 0.058619 0.570285 0.022 Uiso 1 1 calc R U . . .
C7 C 0.54298(15) -0.01967(14) 0.63027(11) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.545682 -0.065562 0.589381 0.025 Uiso 1 1 calc R U . . .
C8 C 0.62323(15) -0.02473(15) 0.70154(11) 0.0237(4) Uani 1 1 d . . . . .
H8 H 0.681295 -0.074465 0.709741 0.028 Uiso 1 1 calc R U . . .
C9 C 0.61874(15) 0.04281(15) 0.76089(11) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.675960 0.040099 0.808642 0.028 Uiso 1 1 calc R U . . .
C10 C 0.53279(15) 0.11480(14) 0.75280(10) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.53184(18) 0.18233(18) 0.82080(11) 0.0319(4) Uani 1 1 d . . . . .
H11A H 0.516999 0.255424 0.803764 0.048 Uiso 1 1 calc R U . . .
H11B H 0.603602 0.178015 0.860392 0.048 Uiso 1 1 calc R U . . .
H11C H 0.474301 0.157621 0.842632 0.048 Uiso 1 1 calc R U . . .
C12 C 0.54852(14) 0.29454(13) 0.59488(10) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.65451(14) 0.25409(14) 0.60031(11) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.74180(16) 0.28687(17) 0.66324(13) 0.0295(4) Uani 1 1 d . . . . .
H14 H 0.813370 0.259864 0.668739 0.035 Uiso 1 1 calc R U . . .
C15 C 0.72759(16) 0.35746(17) 0.71796(13) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.789135 0.378789 0.759575 0.037 Uiso 1 1 calc R U . . .
C16 C 0.62406(16) 0.39698(16) 0.71220(12) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.614046 0.445577 0.749483 0.034 Uiso 1 1 calc R U . . .
C17 C 0.53492(15) 0.36453(14) 0.65106(11) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.463456 0.390382 0.647382 0.026 Uiso 1 1 calc R U . . .
C18 C 0.67542(16) 0.17739(16) 0.54257(13) 0.0292(4) Uani 1 1 d . . . . .
H18A H 0.658815 0.211097 0.491609 0.044 Uiso 1 1 calc R U . . .
H18B H 0.628208 0.115576 0.539095 0.044 Uiso 1 1 calc R U . . .
H18C H 0.752828 0.155668 0.559493 0.044 Uiso 1 1 calc R U . . .
C19 C 0.25860(13) 0.48375(13) 0.53150(10) 0.0155(3) Uani 1 1 d . . . . .
C20 C 0.20466(14) 0.57670(13) 0.54010(10) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.226092 0.640486 0.521325 0.021 Uiso 1 1 calc R U . . .
C21 C 0.12105(14) 0.57939(14) 0.57499(10) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.08604(13) 0.48375(14) 0.59698(10) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.026740 0.483323 0.618919 0.023 Uiso 1 1 calc R U . . .
C23 C 0.13509(13) 0.38893(13) 0.58786(10) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.35086(15) 0.49492(14) 0.49533(11) 0.0214(3) Uani 1 1 d . . . . .
H24A H 0.325237 0.536234 0.447546 0.032 Uiso 1 1 calc R U . . .
H24B H 0.373928 0.425101 0.483247 0.032 Uiso 1 1 calc R U . . .
H24C H 0.413334 0.530689 0.531698 0.032 Uiso 1 1 calc R U . . .
C25 C 0.07093(16) 0.68156(15) 0.58981(12) 0.0278(4) Uani 1 1 d . . . . .
H25A H 0.096676 0.738760 0.563218 0.042 Uiso 1 1 calc R U . . .
H25B H 0.092984 0.695628 0.645653 0.042 Uiso 1 1 calc R U . . .
H25C H -0.009496 0.676767 0.570188 0.042 Uiso 1 1 calc R U . . .
C26 C 0.08818(15) 0.28919(14) 0.61044(11) 0.0207(3) Uani 1 1 d . . . . .
H26A H 0.015572 0.303733 0.616633 0.031 Uiso 1 1 calc R U . . .
H26B H 0.137472 0.262871 0.659477 0.031 Uiso 1 1 calc R U . . .
H26C H 0.081031 0.236163 0.569876 0.031 Uiso 1 1 calc R U . . .
C27 C 0.17639(13) 0.18810(13) 0.39669(10) 0.0164(3) Uani 1 1 d . . . . .
C28 C 0.11210(14) 0.12188(14) 0.33932(10) 0.0196(3) Uani 1 1 d . . . . .
H28 H 0.094276 0.143224 0.286640 0.024 Uiso 1 1 calc R U . . .
C29 C 0.07335(14) 0.02572(14) 0.35685(11) 0.0206(3) Uani 1 1 d . . . . .
C30 C 0.09850(13) -0.00207(13) 0.43455(11) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.070357 -0.066323 0.447677 0.023 Uiso 1 1 calc R U . . .
C31 C 0.16360(13) 0.06076(13) 0.49422(10) 0.0157(3) Uani 1 1 d . . . . .
C32 C 0.18578(14) 0.01817(14) 0.57575(10) 0.0201(3) Uani 1 1 d . . . . .
H32A H 0.123789 -0.025807 0.578555 0.030 Uiso 1 1 calc R U . . .
H32B H 0.194620 0.076806 0.612283 0.030 Uiso 1 1 calc R U . . .
H32C H 0.253266 -0.024049 0.589154 0.030 Uiso 1 1 calc R U . . .
C33 C 0.00711(18) -0.04589(16) 0.29360(12) 0.0298(4) Uani 1 1 d . . . . .
H33A H -0.047895 -0.004510 0.255174 0.045 Uiso 1 1 calc R U . . .
H33B H -0.030097 -0.099099 0.316072 0.045 Uiso 1 1 calc R U . . .
H33C H 0.056286 -0.080598 0.268454 0.045 Uiso 1 1 calc R U . . .
C34 C 0.21152(15) 0.29182(15) 0.37088(10) 0.0211(3) Uani 1 1 d . . . . .
H34A H 0.177395 0.300325 0.314959 0.032 Uiso 1 1 calc R U . . .
H34B H 0.291828 0.293097 0.382459 0.032 Uiso 1 1 calc R U . . .
H34C H 0.188116 0.349351 0.398483 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C3 1.9721(16) . ?
Ge1 C4 1.9787(16) . ?
Ge1 C1 2.0419(17) . ?
Ge1 C2 2.0464(16) . ?
O1 C1 1.215(2) . ?
O2 C2 1.219(2) . ?
C1 C5 1.497(2) . ?
C2 C12 1.500(2) . ?
C3 C19 1.411(2) . ?
C3 C23 1.420(2) . ?
C4 C27 1.415(2) . ?
C4 C31 1.417(2) . ?
C5 C6 1.404(2) . ?
C5 C10 1.414(2) . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.502(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.399(2) . ?
C12 C13 1.419(2) . ?
C13 C14 1.397(3) . ?
C13 C18 1.508(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.398(2) . ?
C19 C24 1.509(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C25 1.506(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.509(2) . ?
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 C28 1.396(2) . ?
C27 C34 1.510(2) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 C33 1.508(3) . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.515(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C3 Ge1 C4 111.25(6) . . ?
C3 Ge1 C1 108.02(7) . . ?
C4 Ge1 C1 116.73(7) . . ?
C3 Ge1 C2 115.98(6) . . ?
C4 Ge1 C2 107.25(7) . . ?
C1 Ge1 C2 97.19(7) . . ?
O1 C1 C5 122.38(16) . . ?
O1 C1 Ge1 120.39(13) . . ?
C5 C1 Ge1 116.81(11) . . ?
O2 C2 C12 121.49(15) . . ?
O2 C2 Ge1 119.10(13) . . ?
C12 C2 Ge1 119.07(12) . . ?
C19 C3 C23 118.28(14) . . ?
C19 C3 Ge1 123.45(11) . . ?
C23 C3 Ge1 118.27(12) . . ?
C27 C4 C31 118.45(15) . . ?
C27 C4 Ge1 117.94(12) . . ?
C31 C4 Ge1 123.61(12) . . ?
C6 C5 C10 119.83(15) . . ?
C6 C5 C1 118.38(15) . . ?
C10 C5 C1 121.76(15) . . ?
C7 C6 C5 121.31(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.10(17) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.04(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 122.25(17) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C5 117.39(16) . . ?
C9 C10 C11 118.94(16) . . ?
C5 C10 C11 123.67(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 119.99(17) . . ?
C17 C12 C2 118.41(15) . . ?
C13 C12 C2 121.57(16) . . ?
C14 C13 C12 117.24(17) . . ?
C14 C13 C18 119.71(17) . . ?
C12 C13 C18 123.05(17) . . ?
C15 C14 C13 122.25(18) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 120.24(19) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.04(19) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 121.21(17) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C3 119.43(14) . . ?
C20 C19 C24 115.99(15) . . ?
C3 C19 C24 124.57(14) . . ?
C21 C20 C19 122.57(16) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 117.42(15) . . ?
C20 C21 C25 121.57(17) . . ?
C22 C21 C25 121.01(16) . . ?
C23 C22 C21 122.11(15) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C3 119.94(15) . . ?
C22 C23 C26 118.07(14) . . ?
C3 C23 C26 121.99(14) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 119.94(15) . . ?
C28 C27 C34 117.37(15) . . ?
C4 C27 C34 122.68(15) . . ?
C29 C28 C27 122.08(16) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 117.58(16) . . ?
C30 C29 C33 121.41(17) . . ?
C28 C29 C33 121.01(17) . . ?
C29 C30 C31 122.64(16) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C4 119.25(15) . . ?
C30 C31 C32 116.21(15) . . ?
C4 C31 C32 124.54(15) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
O1 C1 C5 C6 156.86(17) . . . . ?
Ge1 C1 C5 C6 -30.6(2) . . . . ?
O1 C1 C5 C10 -25.0(3) . . . . ?
Ge1 C1 C5 C10 147.54(14) . . . . ?
C10 C5 C6 C7 1.9(3) . . . . ?
C1 C5 C6 C7 -179.95(16) . . . . ?
C5 C6 C7 C8 -2.0(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 C5 -2.5(3) . . . . ?
C8 C9 C10 C11 177.74(19) . . . . ?
C6 C5 C10 C9 0.3(2) . . . . ?
C1 C5 C10 C9 -177.77(16) . . . . ?
C6 C5 C10 C11 -179.91(18) . . . . ?
C1 C5 C10 C11 2.0(3) . . . . ?
O2 C2 C12 C17 155.91(17) . . . . ?
Ge1 C2 C12 C17 -30.9(2) . . . . ?
O2 C2 C12 C13 -26.1(2) . . . . ?
Ge1 C2 C12 C13 147.08(14) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C2 C12 C13 C14 -177.76(17) . . . . ?
C17 C12 C13 C18 179.24(17) . . . . ?
C2 C12 C13 C18 1.3(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C18 C13 C14 C15 179.77(19) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C12 -1.2(3) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
C2 C12 C17 C16 179.00(17) . . . . ?
C23 C3 C19 C20 3.2(2) . . . . ?
Ge1 C3 C19 C20 -176.75(12) . . . . ?
C23 C3 C19 C24 -177.85(16) . . . . ?
Ge1 C3 C19 C24 2.2(2) . . . . ?
C3 C19 C20 C21 1.5(3) . . . . ?
C24 C19 C20 C21 -177.54(16) . . . . ?
C19 C20 C21 C22 -4.4(3) . . . . ?
C19 C20 C21 C25 174.62(17) . . . . ?
C20 C21 C22 C23 2.7(3) . . . . ?
C25 C21 C22 C23 -176.37(17) . . . . ?
C21 C22 C23 C3 1.9(3) . . . . ?
C21 C22 C23 C26 -177.54(16) . . . . ?
C19 C3 C23 C22 -4.9(2) . . . . ?
Ge1 C3 C23 C22 175.09(13) . . . . ?
C19 C3 C23 C26 174.57(16) . . . . ?
Ge1 C3 C23 C26 -5.5(2) . . . . ?
C31 C4 C27 C28 -2.4(2) . . . . ?
Ge1 C4 C27 C28 178.16(12) . . . . ?
C31 C4 C27 C34 176.90(15) . . . . ?
Ge1 C4 C27 C34 -2.5(2) . . . . ?
C4 C27 C28 C29 0.8(2) . . . . ?
C34 C27 C28 C29 -178.58(16) . . . . ?
C27 C28 C29 C30 1.6(3) . . . . ?
C27 C28 C29 C33 -178.01(16) . . . . ?
C28 C29 C30 C31 -2.3(2) . . . . ?
C33 C29 C30 C31 177.27(16) . . . . ?
C29 C30 C31 C4 0.7(2) . . . . ?
C29 C30 C31 C32 -178.55(15) . . . . ?
C27 C4 C31 C30 1.7(2) . . . . ?
Ge1 C4 C31 C30 -178.90(12) . . . . ?
C27 C4 C31 C32 -179.14(15) . . . . ?
Ge1 C4 C31 C32 0.3(2) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.084




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1072_a
_database_code_depnum_ccdc_archive 'CCDC 2078938'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_publcif_datablock.id            {c848a1ef-5b4f-4e6c-89af-8aae26e95138}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Ge O2'
_chemical_formula_sum            'C32 H32 Ge O2'
_chemical_formula_weight         521.16

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.9351(6)
_cell_length_b                   9.0656(3)
_cell_length_c                   16.5569(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.517(2)
_cell_angle_gamma                90
_cell_volume                     2637.82(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.06
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137154
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         33.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10045
_reflns_number_gt                8053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.7880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10045
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.73935(2) 0.56505(2) 0.70180(2) 0.01292(4) Uani 1 1 d . . . . .
O1 O 0.70764(6) 0.60559(12) 0.85999(6) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.60024(6) 0.59166(11) 0.59478(7) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.68984(7) 0.65756(14) 0.79102(8) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.64954(7) 0.49820(14) 0.61420(8) 0.0164(2) Uani 1 1 d . . . . .
C3 C 0.63543(7) 0.78484(14) 0.77592(8) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.62374(7) 0.86866(14) 0.70374(8) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.649889 0.844404 0.660969 0.022 Uiso 1 1 calc R U . . .
C5 C 0.57367(8) 0.98800(15) 0.69444(9) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.566356 1.045779 0.645623 0.027 Uiso 1 1 calc R U . . .
C6 C 0.53460(8) 1.02257(17) 0.75604(10) 0.0255(3) Uani 1 1 d . . . . .
H6 H 0.500003 1.103091 0.749089 0.031 Uiso 1 1 calc R U . . .
C7 C 0.54590(9) 0.93964(16) 0.82807(10) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.519139 0.963794 0.870352 0.032 Uiso 1 1 calc R U . . .
C8 C 0.59613(8) 0.82178(16) 0.83833(9) 0.0219(3) Uani 1 1 d . . . . .
H8 H 0.603976 0.765805 0.887809 0.026 Uiso 1 1 calc R U . . .
C9 C 0.64032(7) 0.34910(14) 0.57474(8) 0.0162(2) Uani 1 1 d . . . . .
C10 C 0.69817(7) 0.24310(15) 0.58886(9) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.744509 0.263123 0.626325 0.026 Uiso 1 1 calc R U . . .
C11 C 0.68772(8) 0.10801(16) 0.54786(10) 0.0260(3) Uani 1 1 d . . . . .
H11 H 0.727153 0.036346 0.557140 0.031 Uiso 1 1 calc R U . . .
C12 C 0.61979(9) 0.07789(16) 0.49344(10) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.612951 -0.014256 0.465624 0.031 Uiso 1 1 calc R U . . .
C13 C 0.56183(8) 0.18219(16) 0.47962(9) 0.0236(3) Uani 1 1 d . . . . .
H13 H 0.515297 0.161209 0.442716 0.028 Uiso 1 1 calc R U . . .
C14 C 0.57222(7) 0.31722(15) 0.51997(8) 0.0189(2) Uani 1 1 d . . . . .
H14 H 0.532660 0.388616 0.510256 0.023 Uiso 1 1 calc R U . . .
C15 C 0.79483(7) 0.72150(14) 0.65572(8) 0.0153(2) Uani 1 1 d . . . . .
C16 C 0.79941(7) 0.72640(14) 0.57194(8) 0.0176(2) Uani 1 1 d . . . . .
C17 C 0.83912(8) 0.84170(15) 0.54325(9) 0.0213(3) Uani 1 1 d . . . . .
H17 H 0.842421 0.843759 0.486706 0.026 Uiso 1 1 calc R U . . .
C18 C 0.87387(8) 0.95327(15) 0.59504(10) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.86987(8) 0.94636(15) 0.67780(9) 0.0216(3) Uani 1 1 d . . . . .
H19 H 0.893147 1.021949 0.713963 0.026 Uiso 1 1 calc R U . . .
C20 C 0.83251(7) 0.83116(14) 0.70934(8) 0.0180(2) Uani 1 1 d . . . . .
C21 C 0.76502(9) 0.60919(17) 0.51121(9) 0.0256(3) Uani 1 1 d . . . . .
H21A H 0.709803 0.623303 0.496390 0.038 Uiso 1 1 calc R U . . .
H21B H 0.776113 0.511602 0.536186 0.038 Uiso 1 1 calc R U . . .
H21C H 0.786802 0.616471 0.461578 0.038 Uiso 1 1 calc R U . . .
C22 C 0.91494(10) 1.07808(19) 0.56289(12) 0.0353(4) Uani 1 1 d . . . . .
H22A H 0.905827 1.073282 0.502587 0.053 Uiso 1 1 calc R U . . .
H22B H 0.969642 1.069951 0.585318 0.053 Uiso 1 1 calc R U . . .
H22C H 0.896105 1.172316 0.579829 0.053 Uiso 1 1 calc R U . . .
C23 C 0.83711(9) 0.82716(17) 0.80127(9) 0.0261(3) Uani 1 1 d . . . . .
H23A H 0.791084 0.871486 0.814288 0.039 Uiso 1 1 calc R U . . .
H23B H 0.881838 0.882769 0.828896 0.039 Uiso 1 1 calc R U . . .
H23C H 0.841394 0.724607 0.820362 0.039 Uiso 1 1 calc R U . . .
C24 C 0.80456(7) 0.41021(13) 0.76209(8) 0.0148(2) Uani 1 1 d . . . . .
C25 C 0.77176(7) 0.31103(14) 0.81065(8) 0.0166(2) Uani 1 1 d . . . . .
C26 C 0.81849(8) 0.21816(14) 0.86623(8) 0.0194(2) Uani 1 1 d . . . . .
H26 H 0.795830 0.153535 0.899559 0.023 Uiso 1 1 calc R U . . .
C27 C 0.89695(8) 0.21734(14) 0.87427(8) 0.0194(2) Uani 1 1 d . . . . .
C28 C 0.92835(7) 0.30702(15) 0.82167(8) 0.0194(2) Uani 1 1 d . . . . .
H28 H 0.981679 0.303377 0.824000 0.023 Uiso 1 1 calc R U . . .
C29 C 0.88394(7) 0.40226(14) 0.76553(8) 0.0175(2) Uani 1 1 d . . . . .
C30 C 0.92435(8) 0.48934(18) 0.70951(10) 0.0276(3) Uani 1 1 d . . . . .
H30A H 0.973835 0.443950 0.708941 0.041 Uiso 1 1 calc R U . . .
H30B H 0.931952 0.590940 0.729693 0.041 Uiso 1 1 calc R U . . .
H30C H 0.893514 0.489679 0.653528 0.041 Uiso 1 1 calc R U . . .
C31 C 0.68690(8) 0.29303(15) 0.80371(9) 0.0222(3) Uani 1 1 d . . . . .
H31A H 0.659890 0.358012 0.760245 0.033 Uiso 1 1 calc R U . . .
H31B H 0.673217 0.319058 0.856334 0.033 Uiso 1 1 calc R U . . .
H31C H 0.672586 0.190342 0.790054 0.033 Uiso 1 1 calc R U . . .
C32 C 0.94739(9) 0.12241(16) 0.93752(9) 0.0263(3) Uani 1 1 d . . . . .
H32A H 0.976174 0.053939 0.909627 0.039 Uiso 1 1 calc R U . . .
H32B H 0.915930 0.066375 0.968759 0.039 Uiso 1 1 calc R U . . .
H32C H 0.982816 0.185282 0.975258 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C24 1.9668(12) . ?
Ge1 C15 1.9715(12) . ?
Ge1 C2 2.0329(12) . ?
Ge1 C1 2.0489(13) . ?
O1 C1 1.2175(16) . ?
O2 C2 1.2205(15) . ?
C1 C3 1.4995(18) . ?
C2 C9 1.4960(18) . ?
C3 C4 1.3963(19) . ?
C3 C8 1.4025(19) . ?
C4 C5 1.3949(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.3983(18) . ?
C9 C10 1.3993(17) . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3892(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.4065(18) . ?
C15 C20 1.4121(18) . ?
C16 C17 1.4002(19) . ?
C16 C21 1.508(2) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C22 1.504(2) . ?
C19 C20 1.3971(19) . ?
C19 H19 0.9500 . ?
C20 C23 1.508(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.4105(18) . ?
C24 C29 1.4153(17) . ?
C25 C26 1.3964(18) . ?
C25 C31 1.5122(18) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 C32 1.5091(19) . ?
C28 C29 1.3958(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.509(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
C24 Ge1 C15 114.52(5) . . ?
C24 Ge1 C2 117.09(5) . . ?
C15 Ge1 C2 109.12(5) . . ?
C24 Ge1 C1 103.04(5) . . ?
C15 Ge1 C1 108.03(5) . . ?
C2 Ge1 C1 103.92(5) . . ?
O1 C1 C3 119.62(12) . . ?
O1 C1 Ge1 116.58(10) . . ?
C3 C1 Ge1 123.79(9) . . ?
O2 C2 C9 120.07(11) . . ?
O2 C2 Ge1 114.21(9) . . ?
C9 C2 Ge1 125.71(9) . . ?
C4 C3 C8 119.27(12) . . ?
C4 C3 C1 122.88(12) . . ?
C8 C3 C1 117.84(12) . . ?
C5 C4 C3 120.00(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.26(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.09(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.13(14) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.25(14) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 119.28(12) . . ?
C14 C9 C2 118.42(11) . . ?
C10 C9 C2 122.27(11) . . ?
C11 C10 C9 119.90(13) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.21(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.20(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.75(13) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.65(12) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 118.89(12) . . ?
C16 C15 Ge1 122.53(10) . . ?
C20 C15 Ge1 118.58(9) . . ?
C17 C16 C15 119.46(12) . . ?
C17 C16 C21 117.90(12) . . ?
C15 C16 C21 122.61(12) . . ?
C18 C17 C16 121.98(13) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 118.09(12) . . ?
C19 C18 C22 120.59(14) . . ?
C17 C18 C22 121.32(14) . . ?
C18 C19 C20 121.73(13) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.75(12) . . ?
C19 C20 C23 117.49(12) . . ?
C15 C20 C23 122.72(12) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.37(11) . . ?
C25 C24 Ge1 118.09(9) . . ?
C29 C24 Ge1 123.24(9) . . ?
C26 C25 C24 119.75(12) . . ?
C26 C25 C31 116.59(12) . . ?
C24 C25 C31 123.60(11) . . ?
C27 C26 C25 122.04(12) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 117.84(12) . . ?
C26 C27 C32 121.73(13) . . ?
C28 C27 C32 120.43(13) . . ?
C27 C28 C29 122.02(12) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C24 119.61(12) . . ?
C28 C29 C30 116.91(12) . . ?
C24 C29 C30 123.46(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O1 C1 C3 C4 167.06(12) . . . . ?
Ge1 C1 C3 C4 -11.63(17) . . . . ?
O1 C1 C3 C8 -11.63(18) . . . . ?
Ge1 C1 C3 C8 169.68(10) . . . . ?
C8 C3 C4 C5 0.26(19) . . . . ?
C1 C3 C4 C5 -178.41(12) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
C4 C3 C8 C7 0.4(2) . . . . ?
C1 C3 C8 C7 179.16(12) . . . . ?
O2 C2 C9 C14 -4.3(2) . . . . ?
Ge1 C2 C9 C14 175.15(10) . . . . ?
O2 C2 C9 C10 173.70(14) . . . . ?
Ge1 C2 C9 C10 -6.87(19) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
C2 C9 C10 C11 -177.37(14) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C9 -0.3(2) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C2 C9 C14 C13 177.84(13) . . . . ?
C20 C15 C16 C17 -1.86(18) . . . . ?
Ge1 C15 C16 C17 179.32(9) . . . . ?
C20 C15 C16 C21 176.26(12) . . . . ?
Ge1 C15 C16 C21 -2.56(18) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C21 C16 C17 C18 -178.85(13) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C16 C17 C18 C22 -178.72(14) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C22 C18 C19 C20 -179.58(14) . . . . ?
C18 C19 C20 C15 -2.7(2) . . . . ?
C18 C19 C20 C23 174.97(13) . . . . ?
C16 C15 C20 C19 3.50(18) . . . . ?
Ge1 C15 C20 C19 -177.63(10) . . . . ?
C16 C15 C20 C23 -174.09(13) . . . . ?
Ge1 C15 C20 C23 4.79(17) . . . . ?
C29 C24 C25 C26 6.09(19) . . . . ?
Ge1 C24 C25 C26 -167.89(10) . . . . ?
C29 C24 C25 C31 -170.97(12) . . . . ?
Ge1 C24 C25 C31 15.05(17) . . . . ?
C24 C25 C26 C27 -1.5(2) . . . . ?
C31 C25 C26 C27 175.74(13) . . . . ?
C25 C26 C27 C28 -3.4(2) . . . . ?
C25 C26 C27 C32 176.78(13) . . . . ?
C26 C27 C28 C29 3.8(2) . . . . ?
C32 C27 C28 C29 -176.41(13) . . . . ?
C27 C28 C29 C24 0.8(2) . . . . ?
C27 C28 C29 C30 -177.63(13) . . . . ?
C25 C24 C29 C28 -5.73(19) . . . . ?
Ge1 C24 C29 C28 167.92(10) . . . . ?
C25 C24 C29 C30 172.58(13) . . . . ?
Ge1 C24 C29 C30 -13.77(19) . . . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.074




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_rf1875_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2078936'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_rf1875_0m_a         
;
PROBLEM: Hirshfeld Test Diff for    Ge1      --C1       .        7.1 s.u.
RESPONSE: Hirshfeld test failures are not strange for bonds between a heavy  metal and its ligands (rigid-bond assumption wrong). This is probably due to the presence of prominent bond or lone pair peaks that distort the ADPs and not to incorecct atom sites assigned the wrong scattering type
;
# Added during the CSD deposition process: Tuesday 20 April 2021 03:50 PM
# end Validation Reply Form

_publcif_datablock.id            {5a4a05fc-e879-4de5-87ce-65a0312de1e1}
# publcif _publ_body_element loop end
_audit_creation_date             2020-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 Ge O2'
_chemical_formula_sum            'C38 H44 Ge O2'
_chemical_formula_weight         605.32
_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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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                   13.8778(7)
_cell_length_b                   13.9293(7)
_cell_length_c                   16.3118(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.182(3)
_cell_angle_gamma                90
_cell_volume                     3103.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1419 before and 0.0764 after correction. The Ratio of minimum to maximum transmission is 0.7381. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116649
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7410
_reflns_number_total             9063
_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_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_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     382
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.032
_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)+(0.0391P)²+2.5603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16), C23(H23), C25(H25), C32(H32), C34(H34)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.52534(2) 0.78861(2) 0.80425(2) 0.01124(5) Uani 1 1 d . . . . .
O1 O 0.37535(9) 0.90092(9) 0.70317(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.45318(11) 0.86221(11) 0.70142(10) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.49945(12) 0.86984(12) 0.62383(11) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.56135(9) 0.81862(9) 0.97761(8) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.57623(12) 0.93446(12) 0.62072(11) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.61643(13) 0.93917(13) 0.54856(12) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.668513 0.982852 0.546501 0.024 Uiso 1 1 calc R . . . .
C5 C 0.58343(13) 0.88272(13) 0.47988(12) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.50463(12) 0.82050(12) 0.48352(11) 0.0155(3) Uani 1 1 d . . . . .
H6 H 0.479653 0.782360 0.436245 0.019 Uiso 1 1 calc R . . . .
C7 C 0.46253(12) 0.81319(12) 0.55367(11) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.61279(14) 1.00363(13) 0.69049(12) 0.0224(4) Uani 1 1 d . . . . .
H8A H 0.682380 0.991669 0.711415 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.575617 0.994534 0.735690 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.604120 1.069630 0.669668 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.63001(15) 0.89017(15) 0.40373(13) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.582148 0.915160 0.357190 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.652026 0.826496 0.389352 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.686259 0.933728 0.414960 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.36670(12) 0.96415(12) 0.89222(10) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.39996(12) 0.87439(12) 0.92521(10) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.50040(12) 0.83851(11) 0.91702(11) 0.0148(3) Uani 1 1 d . . . . .
C10 C 0.37683(14) 0.74538(14) 0.55271(12) 0.0229(4) Uani 1 1 d . . . . .
H10A H 0.363499 0.711508 0.499246 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.318826 0.782145 0.560259 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.392790 0.698678 0.598011 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.27050(13) 0.99099(12) 0.89468(11) 0.0178(3) Uani 1 1 d . . . . .
H14 H 0.247589 1.051582 0.872612 0.021 Uiso 1 1 calc R . . . .
C15 C 0.20692(12) 0.93148(12) 0.92859(11) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.24323(13) 0.84504(12) 0.96441(11) 0.0180(3) Uani 1 1 d . . . . .
H16 H 0.201241 0.805005 0.989510 0.022 Uiso 1 1 calc R . . . .
C17 C 0.33918(12) 0.81542(12) 0.96458(10) 0.0154(3) Uani 1 1 d . . . . .
C18 C 0.43338(13) 1.03372(12) 0.85898(12) 0.0204(4) Uani 1 1 d . . . . .
H18A H 0.400070 1.059570 0.805556 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.493272 1.000480 0.851006 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.450208 1.086410 0.898755 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.10196(13) 0.96081(14) 0.92750(14) 0.0261(4) Uani 1 1 d . . . . .
H19A H 0.072871 0.982832 0.871528 0.039 Uiso 1 1 calc GR . . . .
H19B H 0.099967 1.012924 0.967528 0.039 Uiso 1 1 calc GR . . . .
H19C H 0.064918 0.905704 0.942741 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.37423(14) 0.72140(12) 1.00578(12) 0.0214(4) Uani 1 1 d . . . . .
H20A H 0.391759 0.677304 0.963962 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.321927 0.692952 1.031095 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.431716 0.733031 1.048973 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.66287(11) 0.78711(11) 0.78847(11) 0.0135(3) Uani 1 1 d . . . . .
C22 C 0.73470(12) 0.85013(12) 0.83095(11) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.83030(12) 0.84594(13) 0.81520(11) 0.0193(3) Uani 1 1 d . . . . .
H23 H 0.878163 0.888229 0.844342 0.023 Uiso 1 1 calc R . . . .
C24 C 0.85744(12) 0.78189(13) 0.75829(12) 0.0197(3) Uani 1 1 d . . . . .
C25 C 0.78623(13) 0.72159(12) 0.71547(11) 0.0180(3) Uani 1 1 d . . . . .
H25 H 0.803537 0.678239 0.675509 0.022 Uiso 1 1 calc R . . . .
C26 C 0.68974(12) 0.72285(11) 0.72949(11) 0.0149(3) Uani 1 1 d . . . . .
C27 C 0.71376(13) 0.92319(13) 0.89412(12) 0.0210(4) Uani 1 1 d . . . . .
H27A H 0.764719 0.972716 0.901277 0.031 Uiso 1 1 calc GR . . . .
H27B H 0.713140 0.891245 0.947554 0.031 Uiso 1 1 calc GR . . . .
H27C H 0.649869 0.952948 0.874461 0.031 Uiso 1 1 calc GR . . . .
C28 C 0.96154(13) 0.78016(16) 0.74242(14) 0.0280(4) Uani 1 1 d . . . . .
H28A H 0.972383 0.721144 0.712628 0.042 Uiso 1 1 calc GR . . . .
H28B H 1.007054 0.782269 0.795675 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.972649 0.835938 0.708678 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.61915(13) 0.65231(12) 0.68021(11) 0.0185(3) Uani 1 1 d . . . . .
H29A H 0.641692 0.636082 0.628268 0.028 Uiso 1 1 calc GR . . . .
H29B H 0.553886 0.681305 0.667290 0.028 Uiso 1 1 calc GR . . . .
H29C H 0.616200 0.593904 0.713161 0.028 Uiso 1 1 calc GR . . . .
C30 C 0.47395(11) 0.65874(11) 0.82134(10) 0.0124(3) Uani 1 1 d . . . . .
C31 C 0.37378(11) 0.63572(11) 0.79680(10) 0.0126(3) Uani 1 1 d . . . . .
C32 C 0.34011(12) 0.54433(12) 0.81306(11) 0.0149(3) Uani 1 1 d . . . . .
H32 H 0.273219 0.528845 0.794096 0.018 Uiso 1 1 calc R . . . .
C33 C 0.40171(12) 0.47533(12) 0.85622(11) 0.0161(3) Uani 1 1 d . . . . .
C34 C 0.49895(12) 0.50056(12) 0.88433(11) 0.0170(3) Uani 1 1 d . . . . .
H34 H 0.541356 0.455236 0.915863 0.020 Uiso 1 1 calc R . . . .
C35 C 0.53643(12) 0.59024(11) 0.86780(11) 0.0146(3) Uani 1 1 d . . . . .
C36 C 0.29794(11) 0.70764(12) 0.75698(11) 0.0159(3) Uani 1 1 d . . . . .
H36A H 0.302386 0.715288 0.698039 0.024 Uiso 1 1 calc GR . . . .
H36B H 0.309884 0.769613 0.785387 0.024 Uiso 1 1 calc GR . . . .
H36C H 0.232437 0.684561 0.761721 0.024 Uiso 1 1 calc GR . . . .
C37 C 0.36279(13) 0.37758(12) 0.87273(13) 0.0224(4) Uani 1 1 d . . . . .
H37A H 0.358285 0.337847 0.822618 0.034 Uiso 1 1 calc GR . . . .
H37B H 0.297676 0.384273 0.887514 0.034 Uiso 1 1 calc GR . . . .
H37C H 0.407089 0.347039 0.918804 0.034 Uiso 1 1 calc GR . . . .
C38 C 0.64319(12) 0.60897(13) 0.90395(12) 0.0196(3) Uani 1 1 d . . . . .
H38A H 0.682457 0.603843 0.859766 0.029 Uiso 1 1 calc GR . . . .
H38B H 0.665970 0.561553 0.947456 0.029 Uiso 1 1 calc GR . . . .
H38C H 0.650110 0.673613 0.927990 0.029 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.0672(17) . ?
Ge1 C11 2.0522(17) . ?
Ge1 C21 1.9706(16) . ?
Ge1 C30 1.9823(16) . ?
O1 C1 1.212(2) . ?
C1 C2 1.521(2) . ?
C2 C3 1.403(2) . ?
C2 C7 1.410(2) . ?
O2 C11 1.214(2) . ?
C3 C4 1.390(3) . ?
C3 C8 1.509(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 C6 1.405(2) . ?
C5 C9 1.502(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(2) . ?
C7 C10 1.517(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C12 1.406(2) . ?
C13 C14 1.394(2) . ?
C13 C18 1.506(2) . ?
C12 C11 1.509(2) . ?
C12 C17 1.411(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 C16 1.393(2) . ?
C15 C19 1.510(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(2) . ?
C17 C20 1.513(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.414(2) . ?
C21 C26 1.412(2) . ?
C22 C23 1.396(2) . ?
C22 C27 1.513(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 C25 1.388(3) . ?
C24 C28 1.512(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(2) . ?
C26 C29 1.514(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.414(2) . ?
C30 C35 1.416(2) . ?
C31 C32 1.397(2) . ?
C31 C36 1.514(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(2) . ?
C33 C34 1.391(2) . ?
C33 C37 1.506(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(2) . ?
C35 C38 1.517(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C11 Ge1 C1 115.15(6) . . ?
C21 Ge1 C1 103.93(7) . . ?
C21 Ge1 C11 116.19(7) . . ?
C21 Ge1 C30 112.93(6) . . ?
C30 Ge1 C1 115.59(6) . . ?
C30 Ge1 C11 93.51(6) . . ?
O1 C1 Ge1 120.48(13) . . ?
O1 C1 C2 119.85(15) . . ?
C2 C1 Ge1 119.65(11) . . ?
C3 C2 C1 120.68(15) . . ?
C3 C2 C7 119.94(16) . . ?
C7 C2 C1 119.35(14) . . ?
C2 C3 C8 122.60(16) . . ?
C4 C3 C2 118.82(16) . . ?
C4 C3 C8 118.47(16) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.38(16) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.81(16) . . ?
C4 C5 C9 120.19(17) . . ?
C6 C5 C9 121.99(18) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.90(16) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C10 121.92(16) . . ?
C6 C7 C2 119.10(16) . . ?
C6 C7 C10 118.98(16) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 C18 121.94(15) . . ?
C14 C13 C12 118.60(16) . . ?
C14 C13 C18 119.37(15) . . ?
C13 C12 C11 120.42(15) . . ?
C13 C12 C17 120.64(15) . . ?
C17 C12 C11 118.92(14) . . ?
O2 C11 Ge1 116.67(12) . . ?
O2 C11 C12 121.67(15) . . ?
C12 C11 Ge1 119.77(11) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.90(16) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C19 120.75(16) . . ?
C16 C15 C14 118.22(16) . . ?
C16 C15 C19 121.02(17) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.10(16) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C20 122.36(15) . . ?
C16 C17 C12 118.34(15) . . ?
C16 C17 C20 119.30(15) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ge1 122.99(12) . . ?
C26 C21 Ge1 118.32(12) . . ?
C26 C21 C22 118.64(15) . . ?
C21 C22 C27 123.21(15) . . ?
C23 C22 C21 119.62(16) . . ?
C23 C22 C27 117.17(15) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.96(16) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 118.21(16) . . ?
C23 C24 C28 120.37(17) . . ?
C25 C24 C28 121.40(17) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.84(16) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C29 123.32(15) . . ?
C25 C26 C21 119.71(16) . . ?
C25 C26 C29 116.96(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Ge1 121.83(11) . . ?
C31 C30 C35 118.50(14) . . ?
C35 C30 Ge1 119.26(12) . . ?
C30 C31 C36 123.07(14) . . ?
C32 C31 C30 119.86(14) . . ?
C32 C31 C36 116.99(14) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.94(15) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C37 120.47(15) . . ?
C34 C33 C32 117.73(15) . . ?
C34 C33 C37 121.79(15) . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.31(15) . . ?
C35 C34 H34 118.8 . . ?
C30 C35 C38 123.76(14) . . ?
C34 C35 C30 119.48(15) . . ?
C34 C35 C38 116.73(15) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C2 C3 -77.09(18) . . . . ?
Ge1 C1 C2 C7 104.76(15) . . . . ?
Ge1 C21 C22 C23 -178.74(13) . . . . ?
Ge1 C21 C22 C27 1.5(2) . . . . ?
Ge1 C21 C26 C25 178.54(12) . . . . ?
Ge1 C21 C26 C29 -2.5(2) . . . . ?
Ge1 C30 C31 C32 -177.46(12) . . . . ?
Ge1 C30 C31 C36 -0.8(2) . . . . ?
Ge1 C30 C35 C34 176.13(12) . . . . ?
Ge1 C30 C35 C38 -2.0(2) . . . . ?
O1 C1 C2 C3 101.40(19) . . . . ?
O1 C1 C2 C7 -76.7(2) . . . . ?
C1 C2 C3 C4 -179.98(15) . . . . ?
C1 C2 C3 C8 -4.0(2) . . . . ?
C1 C2 C7 C6 179.91(15) . . . . ?
C1 C2 C7 C10 0.8(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C2 C7 C6 1.7(2) . . . . ?
C3 C2 C7 C10 -177.39(16) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C5 C9 -179.53(17) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C5 C6 C7 C10 179.24(16) . . . . ?
C7 C2 C3 C4 -1.8(2) . . . . ?
C7 C2 C3 C8 174.16(16) . . . . ?
C8 C3 C4 C5 -176.06(17) . . . . ?
C9 C5 C6 C7 179.46(17) . . . . ?
C13 C12 C11 Ge1 -74.71(18) . . . . ?
C13 C12 C11 O2 121.45(18) . . . . ?
C13 C12 C17 C16 4.7(2) . . . . ?
C13 C12 C17 C20 -175.95(16) . . . . ?
C13 C14 C15 C16 3.2(3) . . . . ?
C13 C14 C15 C19 -177.68(17) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C11 C12 C17 C16 -173.69(15) . . . . ?
C11 C12 C17 C20 5.6(2) . . . . ?
C14 C13 C12 C11 174.50(15) . . . . ?
C14 C13 C12 C17 -3.9(2) . . . . ?
C14 C15 C16 C17 -2.3(3) . . . . ?
C15 C16 C17 C12 -1.6(3) . . . . ?
C15 C16 C17 C20 179.05(17) . . . . ?
C17 C12 C11 Ge1 103.69(16) . . . . ?
C17 C12 C11 O2 -60.1(2) . . . . ?
C18 C13 C12 C11 -9.0(2) . . . . ?
C18 C13 C12 C17 172.65(16) . . . . ?
C18 C13 C14 C15 -176.75(16) . . . . ?
C19 C15 C16 C17 178.57(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C22 C21 C26 C29 -179.90(15) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C28 179.47(17) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C24 C25 C26 C29 -178.82(16) . . . . ?
C26 C21 C22 C23 -1.5(2) . . . . ?
C26 C21 C22 C27 178.79(16) . . . . ?
C27 C22 C23 C24 -179.77(16) . . . . ?
C28 C24 C25 C26 -179.80(16) . . . . ?
C30 C31 C32 C33 2.7(2) . . . . ?
C31 C30 C35 C34 3.3(2) . . . . ?
C31 C30 C35 C38 -174.79(16) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C31 C32 C33 C37 179.90(16) . . . . ?
C32 C33 C34 C35 -2.5(3) . . . . ?
C33 C34 C35 C30 0.4(3) . . . . ?
C33 C34 C35 C38 178.62(16) . . . . ?
C35 C30 C31 C32 -4.8(2) . . . . ?
C35 C30 C31 C36 171.80(15) . . . . ?
C36 C31 C32 C33 -174.09(15) . . . . ?
C37 C33 C34 C35 178.53(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1097_a
_database_code_depnum_ccdc_archive 'CCDC 2078939'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_publcif_datablock.id            {8ffd63c1-db81-4885-8bda-8ddb17a67871}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Ge O2 S2'
_chemical_formula_sum            'C36 H32 Ge O2 S2'
_chemical_formula_weight         633.32

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9006(5)
_cell_length_b                   28.6448(12)
_cell_length_c                   11.1809(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.948(2)
_cell_angle_gamma                90
_cell_volume                     3055.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.79
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            333171
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         33.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23420
_reflns_number_gt                20378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+1.2647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.419(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23420
_refine_ls_number_parameters     752
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.88984(3) 0.64886(2) 0.51709(3) 0.01598(5) Uani 1 1 d . . . . .
Ge2 Ge 0.86475(3) 0.37403(2) -0.01728(3) 0.01556(5) Uani 1 1 d . . . . .
S1 S 1.35095(7) 0.66790(2) 0.86975(7) 0.01944(12) Uani 1 1 d . . . . .
S2 S 0.72062(7) 0.50209(2) 0.55217(7) 0.01998(13) Uani 1 1 d . . . . .
S3 S 1.03437(7) 0.51910(2) -0.06588(8) 0.02181(13) Uani 1 1 d . . . . .
S4 S 0.41025(8) 0.34601(3) -0.37165(7) 0.02320(14) Uani 1 1 d . . . . .
O1 O 1.0622(2) 0.70294(8) 0.7519(2) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.9681(2) 0.55507(8) 0.6020(3) 0.0290(5) Uani 1 1 d . . . . .
O3 O 0.7872(2) 0.46465(8) -0.1243(3) 0.0299(5) Uani 1 1 d . . . . .
O4 O 0.7093(2) 0.31740(8) -0.2528(2) 0.0273(4) Uani 1 1 d . . . . .
C1 C 1.0677(3) 0.66998(9) 0.6850(3) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.8649(3) 0.57985(10) 0.5428(3) 0.0198(5) Uani 1 1 d . . . . .
C3 C 0.7319(3) 0.67971(9) 0.5213(3) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.9347(3) 0.66235(9) 0.3701(3) 0.0180(5) Uani 1 1 d . . . . .
C5 C 1.2020(3) 0.64729(10) 0.7242(3) 0.0182(4) Uani 1 1 d . . . . .
C6 C 1.2313(3) 0.61069(10) 0.6639(3) 0.0182(5) Uani 1 1 d . . . . .
H6 H 1.162973 0.595723 0.583181 0.022 Uiso 1 1 calc R U . . .
C7 C 1.3755(3) 0.59726(9) 0.7350(3) 0.0173(5) Uani 1 1 d . . . . .
C8 C 1.4412(3) 0.56033(10) 0.7060(3) 0.0220(5) Uani 1 1 d . . . . .
H8 H 1.389176 0.540951 0.628699 0.026 Uiso 1 1 calc R U . . .
C9 C 1.5815(3) 0.55240(11) 0.7906(3) 0.0257(6) Uani 1 1 d . . . . .
H9 H 1.626628 0.527287 0.771945 0.031 Uiso 1 1 calc R U . . .
C10 C 1.6588(3) 0.58115(12) 0.9046(3) 0.0265(6) Uani 1 1 d . . . . .
H10 H 1.755867 0.575165 0.961643 0.032 Uiso 1 1 calc R U . . .
C11 C 1.5975(3) 0.61772(11) 0.9355(3) 0.0226(5) Uani 1 1 d . . . . .
H11 H 1.650782 0.636974 1.012758 0.027 Uiso 1 1 calc R U . . .
C12 C 1.4545(3) 0.62581(9) 0.8500(3) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.7252(3) 0.55959(9) 0.4993(3) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.5941(3) 0.57854(10) 0.4273(3) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.577182 0.609298 0.391019 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4852(3) 0.54731(10) 0.4123(3) 0.0195(5) Uani 1 1 d . . . . .
C16 C 0.3404(3) 0.55513(11) 0.3456(3) 0.0236(6) Uani 1 1 d . . . . .
H16 H 0.302538 0.584004 0.301197 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2535(3) 0.51996(12) 0.3457(3) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.154988 0.524744 0.300272 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3083(3) 0.47752(11) 0.4116(3) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.246308 0.454052 0.410753 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4506(3) 0.46898(10) 0.4779(3) 0.0237(6) Uani 1 1 d . . . . .
H19 H 0.487395 0.440140 0.523134 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5391(3) 0.50404(10) 0.4766(3) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.6246(3) 0.70363(9) 0.4099(3) 0.0197(5) Uani 1 1 d . . . . .
C22 C 0.5076(3) 0.71921(10) 0.4180(3) 0.0227(5) Uani 1 1 d . . . . .
H22 H 0.437182 0.736364 0.343833 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4914(3) 0.71029(10) 0.5317(3) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.5964(3) 0.68602(10) 0.6395(3) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.586097 0.679478 0.717486 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7170(3) 0.67083(10) 0.6377(3) 0.0202(5) Uani 1 1 d . . . . .
C26 C 0.6267(3) 0.71246(12) 0.2781(3) 0.0287(6) Uani 1 1 d . . . . .
H26A H 0.651461 0.683572 0.247849 0.043 Uiso 1 1 calc R U . . .
H26B H 0.696216 0.736618 0.292628 0.043 Uiso 1 1 calc R U . . .
H26C H 0.533821 0.722924 0.208151 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3619(3) 0.72540(14) 0.5368(4) 0.0368(8) Uani 1 1 d . . . . .
H27A H 0.320786 0.752606 0.477417 0.055 Uiso 1 1 calc R U . . .
H27B H 0.386738 0.733658 0.630867 0.055 Uiso 1 1 calc R U . . .
H27C H 0.293756 0.699801 0.505319 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8217(3) 0.64365(14) 0.7605(3) 0.0318(7) Uani 1 1 d . . . . .
H28A H 0.812935 0.610317 0.738179 0.048 Uiso 1 1 calc R U . . .
H28B H 0.803327 0.648786 0.837115 0.048 Uiso 1 1 calc R U . . .
H28C H 0.916732 0.654207 0.786066 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9802(3) 0.70807(10) 0.3641(3) 0.0218(5) Uani 1 1 d . . . . .
C30 C 1.0280(3) 0.71802(11) 0.2720(3) 0.0258(6) Uani 1 1 d . . . . .
H30 H 1.056016 0.749010 0.266734 0.031 Uiso 1 1 calc R U . . .
C31 C 1.0359(3) 0.68400(11) 0.1874(3) 0.0258(6) Uani 1 1 d . . . . .
C32 C 0.9894(3) 0.63949(11) 0.1928(3) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.992435 0.616094 0.134023 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9381(3) 0.62787(10) 0.2819(3) 0.0204(5) Uani 1 1 d . . . . .
C34 C 0.9822(4) 0.74726(10) 0.4552(4) 0.0287(6) Uani 1 1 d . . . . .
H34A H 0.956551 0.776586 0.403562 0.043 Uiso 1 1 calc R U . . .
H34B H 1.076390 0.750094 0.533783 0.043 Uiso 1 1 calc R U . . .
H34C H 0.914802 0.740562 0.487301 0.043 Uiso 1 1 calc R U . . .
C35 C 1.0938(4) 0.69629(15) 0.0929(4) 0.0411(9) Uani 1 1 d . . . . .
H35A H 1.121343 0.667658 0.064000 0.062 Uiso 1 1 calc R U . . .
H35B H 1.175826 0.716574 0.140904 0.062 Uiso 1 1 calc R U . . .
H35C H 1.021825 0.712599 0.012362 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8903(3) 0.57836(11) 0.2798(3) 0.0272(6) Uani 1 1 d . . . . .
H36A H 0.799791 0.578547 0.278562 0.041 Uiso 1 1 calc R U . . .
H36B H 0.959684 0.561876 0.361441 0.041 Uiso 1 1 calc R U . . .
H36C H 0.880253 0.562454 0.197894 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6960(3) 0.35030(9) -0.1904(3) 0.0197(5) Uani 1 1 d . . . . .
C38 C 0.5576(3) 0.37106(10) -0.2334(3) 0.0188(5) Uani 1 1 d . . . . .
C39 C 0.5249(3) 0.40879(10) -0.1809(3) 0.0192(5) Uani 1 1 d . . . . .
H39 H 0.592321 0.426059 -0.104928 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3791(3) 0.41996(9) -0.2514(3) 0.0180(5) Uani 1 1 d . . . . .
C41 C 0.3100(3) 0.45728(10) -0.2283(3) 0.0226(5) Uani 1 1 d . . . . .
H41 H 0.360717 0.478808 -0.156372 0.027 Uiso 1 1 calc R U . . .
C42 C 0.1672(3) 0.46238(11) -0.3115(3) 0.0262(6) Uani 1 1 d . . . . .
H42 H 0.119294 0.487704 -0.297548 0.031 Uiso 1 1 calc R U . . .
C43 C 0.0929(3) 0.43019(13) -0.4167(3) 0.0281(6) Uani 1 1 d . . . . .
H43 H -0.005248 0.434264 -0.473058 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1575(3) 0.39288(12) -0.4408(3) 0.0258(6) Uani 1 1 d . . . . .
H44 H 0.105213 0.371006 -0.511218 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3027(3) 0.38818(10) -0.3583(3) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.8047(3) 0.37133(9) 0.1226(2) 0.0163(4) Uani 1 1 d . . . . .
C47 C 0.8136(3) 0.40919(9) 0.2065(3) 0.0185(5) Uani 1 1 d . . . . .
C48 C 0.7542(3) 0.40515(10) 0.2920(3) 0.0219(5) Uani 1 1 d . . . . .
H48 H 0.758225 0.431114 0.346686 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6892(3) 0.36442(10) 0.2998(3) 0.0237(5) Uani 1 1 d . . . . .
C50 C 0.6852(3) 0.32700(10) 0.2195(3) 0.0252(6) Uani 1 1 d . . . . .
H50 H 0.643809 0.298546 0.225619 0.030 Uiso 1 1 calc R U . . .
C51 C 0.7399(3) 0.32982(9) 0.1301(3) 0.0198(5) Uani 1 1 d . . . . .
C52 C 0.8846(3) 0.45473(10) 0.2095(3) 0.0259(6) Uani 1 1 d . . . . .
H52A H 0.970985 0.448427 0.205535 0.039 Uiso 1 1 calc R U . . .
H52B H 0.907431 0.471516 0.294069 0.039 Uiso 1 1 calc R U . . .
H52C H 0.821614 0.473810 0.130725 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6258(4) 0.36129(13) 0.3934(4) 0.0367(8) Uani 1 1 d . . . . .
H53A H 0.531920 0.347550 0.343741 0.055 Uiso 1 1 calc R U . . .
H53B H 0.619159 0.392633 0.424991 0.055 Uiso 1 1 calc R U . . .
H53C H 0.685168 0.341661 0.472324 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7264(3) 0.28746(10) 0.0440(3) 0.0261(6) Uani 1 1 d . . . . .
H54A H 0.637385 0.288943 -0.041674 0.039 Uiso 1 1 calc R U . . .
H54B H 0.728579 0.259116 0.094065 0.039 Uiso 1 1 calc R U . . .
H54C H 0.804303 0.286859 0.023679 0.039 Uiso 1 1 calc R U . . .
C55 C 0.8921(3) 0.44091(9) -0.0589(3) 0.0198(5) Uani 1 1 d . . . . .
C56 C 1.0304(3) 0.46145(9) -0.0169(3) 0.0191(5) Uani 1 1 d . . . . .
C57 C 1.1606(3) 0.44177(10) 0.0531(3) 0.0198(5) Uani 1 1 d . . . . .
H57 H 1.176793 0.410726 0.087224 0.024 Uiso 1 1 calc R U . . .
C59 C 1.2156(3) 0.51691(10) 0.0089(3) 0.0204(5) Uani 1 1 d . . . . .
C60 C 1.3043(3) 0.55279(11) 0.0119(3) 0.0273(6) Uani 1 1 d . . . . .
H60 H 1.267608 0.582134 -0.029608 0.033 Uiso 1 1 calc R U . . .
C61 C 1.4463(4) 0.54421(12) 0.0771(3) 0.0311(7) Uani 1 1 d . . . . .
H61 H 1.508388 0.568289 0.081723 0.037 Uiso 1 1 calc R U . . .
C62 C 1.5015(3) 0.50080(12) 0.1368(3) 0.0280(6) Uani 1 1 d . . . . .
H62 H 1.599927 0.495835 0.180293 0.034 Uiso 1 1 calc R U . . .
C63 C 1.4147(3) 0.46535(11) 0.1330(3) 0.0241(6) Uani 1 1 d . . . . .
H63 H 1.452627 0.435943 0.173227 0.029 Uiso 1 1 calc R U . . .
C64 C 1.2695(3) 0.47309(10) 0.0692(3) 0.0197(5) Uani 1 1 d . . . . .
C65 C 1.0246(3) 0.33624(9) 0.0068(3) 0.0171(5) Uani 1 1 d . . . . .
C66 C 1.0554(3) 0.33589(9) -0.1021(3) 0.0198(5) Uani 1 1 d . . . . .
C67 C 1.1688(3) 0.30992(10) -0.0901(3) 0.0225(5) Uani 1 1 d . . . . .
H67 H 1.190560 0.310400 -0.162773 0.027 Uiso 1 1 calc R U . . .
C68 C 1.2509(3) 0.28329(10) 0.0254(3) 0.0230(5) Uani 1 1 d . . . . .
C69 C 1.2231(3) 0.28529(10) 0.1334(3) 0.0227(5) Uani 1 1 d . . . . .
H69 H 1.281125 0.268199 0.214237 0.027 Uiso 1 1 calc R U . . .
C70 C 1.1130(3) 0.31147(9) 0.1279(3) 0.0180(5) Uani 1 1 d . . . . .
C71 C 1.0960(3) 0.31243(11) 0.2539(3) 0.0249(6) Uani 1 1 d . . . . .
H71A H 1.077652 0.344507 0.271429 0.037 Uiso 1 1 calc R U . . .
H71B H 1.181987 0.300997 0.332392 0.037 Uiso 1 1 calc R U . . .
H71C H 1.017125 0.292416 0.239710 0.037 Uiso 1 1 calc R U . . .
C72 C 0.9743(3) 0.36309(11) -0.2326(3) 0.0280(6) Uani 1 1 d . . . . .
H72A H 0.922236 0.341429 -0.308454 0.042 Uiso 1 1 calc R U . . .
H72B H 1.039501 0.381374 -0.250848 0.042 Uiso 1 1 calc R U . . .
H72C H 0.908548 0.384161 -0.223454 0.042 Uiso 1 1 calc R U . . .
C73 C 1.3647(3) 0.25243(13) 0.0289(4) 0.0353(7) Uani 1 1 d . . . . .
H73A H 1.322162 0.225568 -0.031549 0.053 Uiso 1 1 calc R U . . .
H73B H 1.425006 0.241452 0.122492 0.053 Uiso 1 1 calc R U . . .
H73C H 1.420979 0.270219 -0.002059 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
Ge1 C3 1.956(3) . ?
Ge1 C4 1.967(3) . ?
Ge1 C1 2.031(3) . ?
Ge1 C2 2.035(3) . ?
Ge2 C65 1.956(3) . ?
Ge2 C46 1.968(2) . ?
Ge2 C55 2.027(3) . ?
Ge2 C37 2.036(3) . ?
S1 C12 1.737(3) . ?
S1 C5 1.754(3) . ?
S2 C20 1.736(3) . ?
S2 C13 1.759(3) . ?
S3 C59 1.734(3) . ?
S3 C56 1.747(3) . ?
S4 C45 1.739(3) . ?
S4 C38 1.755(3) . ?
O1 C1 1.224(3) . ?
O2 C2 1.220(3) . ?
O3 C55 1.223(3) . ?
O4 C37 1.223(3) . ?
C1 C5 1.462(4) . ?
C2 C13 1.475(4) . ?
C3 C21 1.406(4) . ?
C3 C25 1.411(4) . ?
C4 C33 1.409(4) . ?
C4 C29 1.414(4) . ?
C5 C6 1.365(4) . ?
C6 C7 1.429(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(4) . ?
C7 C12 1.412(4) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.368(4) . ?
C14 C15 1.430(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C20 1.410(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.506(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 C27 1.503(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.509(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.389(4) . ?
C29 C34 1.509(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C35 1.512(4) . ?
C32 C33 1.398(4) . ?
C32 H32 0.9500 . ?
C33 C36 1.507(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.469(4) . ?
C38 C39 1.357(4) . ?
C39 C40 1.427(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(4) . ?
C40 C45 1.410(4) . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(4) . ?
C44 H44 0.9500 . ?
C46 C47 1.406(4) . ?
C46 C51 1.406(4) . ?
C47 C48 1.396(4) . ?
C47 C52 1.509(4) . ?
C48 C49 1.389(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 C53 1.511(4) . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C54 1.511(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.467(4) . ?
C56 C57 1.367(4) . ?
C57 C64 1.428(4) . ?
C57 H57 0.9500 . ?
C59 C60 1.400(4) . ?
C59 C64 1.411(4) . ?
C60 C61 1.377(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.402(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.404(4) . ?
C63 H63 0.9500 . ?
C65 C66 1.412(4) . ?
C65 C70 1.415(4) . ?
C66 C67 1.392(4) . ?
C66 C72 1.506(4) . ?
C67 C68 1.390(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(4) . ?
C68 C73 1.508(4) . ?
C69 C70 1.391(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.508(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

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
C3 Ge1 C4 120.60(11) . . ?
C3 Ge1 C1 107.49(11) . . ?
C4 Ge1 C1 101.67(11) . . ?
C3 Ge1 C2 104.81(11) . . ?
C4 Ge1 C2 114.43(11) . . ?
C1 Ge1 C2 106.96(11) . . ?
C65 Ge2 C46 119.05(11) . . ?
C65 Ge2 C55 109.52(11) . . ?
C46 Ge2 C55 111.22(11) . . ?
C65 Ge2 C37 106.33(11) . . ?
C46 Ge2 C37 104.32(11) . . ?
C55 Ge2 C37 105.26(11) . . ?
C12 S1 C5 90.86(13) . . ?
C20 S2 C13 90.99(13) . . ?
C59 S3 C56 90.58(13) . . ?
C45 S4 C38 90.46(13) . . ?
O1 C1 C5 119.9(2) . . ?
O1 C1 Ge1 119.2(2) . . ?
C5 C1 Ge1 120.90(19) . . ?
O2 C2 C13 119.0(3) . . ?
O2 C2 Ge1 119.4(2) . . ?
C13 C2 Ge1 121.55(19) . . ?
C21 C3 C25 119.2(2) . . ?
C21 C3 Ge1 124.3(2) . . ?
C25 C3 Ge1 115.89(19) . . ?
C33 C4 C29 119.2(3) . . ?
C33 C4 Ge1 123.3(2) . . ?
C29 C4 Ge1 117.2(2) . . ?
C6 C5 C1 129.3(2) . . ?
C6 C5 S1 112.60(19) . . ?
C1 C5 S1 118.1(2) . . ?
C5 C6 C7 112.9(2) . . ?
C5 C6 H6 123.5 . . ?
C7 C6 H6 123.5 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 128.5(3) . . ?
C12 C7 C6 111.9(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 S1 127.3(2) . . ?
C7 C12 S1 111.76(19) . . ?
C14 C13 C2 131.0(3) . . ?
C14 C13 S2 112.2(2) . . ?
C2 C13 S2 116.8(2) . . ?
C13 C14 C15 113.1(2) . . ?
C13 C14 H14 123.5 . . ?
C15 C14 H14 123.5 . . ?
C16 C15 C20 119.8(3) . . ?
C16 C15 C14 128.4(3) . . ?
C20 C15 C14 111.8(2) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 S2 127.0(2) . . ?
C15 C20 S2 111.8(2) . . ?
C22 C21 C3 119.5(3) . . ?
C22 C21 C26 117.2(2) . . ?
C3 C21 C26 123.2(2) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C27 120.6(3) . . ?
C22 C23 C27 121.3(3) . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C3 119.2(2) . . ?
C24 C25 C28 116.8(3) . . ?
C3 C25 C28 123.9(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 119.4(3) . . ?
C30 C29 C34 117.3(3) . . ?
C4 C29 C34 123.2(3) . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C35 122.0(3) . . ?
C30 C31 C35 119.8(3) . . ?
C31 C32 C33 122.1(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C4 119.2(3) . . ?
C32 C33 C36 117.9(3) . . ?
C4 C33 C36 123.0(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 120.8(3) . . ?
O4 C37 Ge2 119.9(2) . . ?
C38 C37 Ge2 119.22(19) . . ?
C39 C38 C37 128.6(2) . . ?
C39 C38 S4 112.7(2) . . ?
C37 C38 S4 118.7(2) . . ?
C38 C39 C40 113.3(2) . . ?
C38 C39 H39 123.4 . . ?
C40 C39 H39 123.4 . . ?
C41 C40 C45 119.9(3) . . ?
C41 C40 C39 128.6(3) . . ?
C45 C40 C39 111.5(2) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 122.1(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 117.9(3) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 S4 127.2(2) . . ?
C40 C45 S4 112.0(2) . . ?
C47 C46 C51 119.2(2) . . ?
C47 C46 Ge2 123.9(2) . . ?
C51 C46 Ge2 116.77(19) . . ?
C48 C47 C46 119.2(2) . . ?
C48 C47 C52 117.4(2) . . ?
C46 C47 C52 123.4(2) . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C48 117.8(3) . . ?
C50 C49 C53 121.4(3) . . ?
C48 C49 C53 120.8(3) . . ?
C49 C50 C51 122.0(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 119.6(3) . . ?
C50 C51 C54 117.9(2) . . ?
C46 C51 C54 122.6(2) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 C56 119.1(2) . . ?
O3 C55 Ge2 117.6(2) . . ?
C56 C55 Ge2 123.25(19) . . ?
C57 C56 C55 129.7(3) . . ?
C57 C56 S3 113.1(2) . . ?
C55 C56 S3 117.2(2) . . ?
C56 C57 C64 112.5(2) . . ?
C56 C57 H57 123.8 . . ?
C64 C57 H57 123.8 . . ?
C60 C59 C64 121.2(3) . . ?
C60 C59 S3 126.7(2) . . ?
C64 C59 S3 112.1(2) . . ?
C61 C60 C59 117.9(3) . . ?
C61 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C60 C61 C62 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 119.3(3) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C59 119.3(3) . . ?
C63 C64 C57 129.0(3) . . ?
C59 C64 C57 111.7(2) . . ?
C66 C65 C70 119.0(2) . . ?
C66 C65 Ge2 116.94(19) . . ?
C70 C65 Ge2 123.9(2) . . ?
C67 C66 C65 119.4(2) . . ?
C67 C66 C72 116.5(2) . . ?
C65 C66 C72 124.0(2) . . ?
C68 C67 C66 121.7(3) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C69 C68 C67 118.3(3) . . ?
C69 C68 C73 121.8(3) . . ?
C67 C68 C73 119.8(3) . . ?
C68 C69 C70 122.2(3) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C65 119.1(2) . . ?
C69 C70 C71 117.5(2) . . ?
C65 C70 C71 123.3(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

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
O1 C1 C5 C6 -179.5(3) . . . . ?
Ge1 C1 C5 C6 -1.4(4) . . . . ?
O1 C1 C5 S1 1.4(4) . . . . ?
Ge1 C1 C5 S1 179.49(14) . . . . ?
C12 S1 C5 C6 -0.7(2) . . . . ?
C12 S1 C5 C1 178.6(2) . . . . ?
C1 C5 C6 C7 -178.0(3) . . . . ?
S1 C5 C6 C7 1.1(3) . . . . ?
C5 C6 C7 C8 177.1(3) . . . . ?
C5 C6 C7 C12 -1.1(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C10 C11 C12 S1 177.3(2) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C6 C7 C12 C11 178.4(2) . . . . ?
C8 C7 C12 S1 -177.8(2) . . . . ?
C6 C7 C12 S1 0.6(3) . . . . ?
C5 S1 C12 C11 -177.7(3) . . . . ?
C5 S1 C12 C7 0.0(2) . . . . ?
O2 C2 C13 C14 -176.8(3) . . . . ?
Ge1 C2 C13 C14 7.0(4) . . . . ?
O2 C2 C13 S2 6.2(4) . . . . ?
Ge1 C2 C13 S2 -169.93(14) . . . . ?
C20 S2 C13 C14 -0.3(2) . . . . ?
C20 S2 C13 C2 177.2(2) . . . . ?
C2 C13 C14 C15 -177.1(3) . . . . ?
S2 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C13 C14 C15 C20 0.4(4) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 C19 C20 S2 179.8(2) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C14 C15 C20 C19 177.9(3) . . . . ?
C16 C15 C20 S2 179.9(2) . . . . ?
C14 C15 C20 S2 -0.6(3) . . . . ?
C13 S2 C20 C19 -177.9(3) . . . . ?
C13 S2 C20 C15 0.5(2) . . . . ?
C25 C3 C21 C22 1.7(4) . . . . ?
Ge1 C3 C21 C22 171.8(2) . . . . ?
C25 C3 C21 C26 -176.5(3) . . . . ?
Ge1 C3 C21 C26 -6.4(4) . . . . ?
C3 C21 C22 C23 -2.3(4) . . . . ?
C26 C21 C22 C23 176.0(3) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C27 -177.3(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C27 C23 C24 C25 179.0(3) . . . . ?
C23 C24 C25 C3 -1.1(4) . . . . ?
C23 C24 C25 C28 -178.5(3) . . . . ?
C21 C3 C25 C24 -0.1(4) . . . . ?
Ge1 C3 C25 C24 -170.9(2) . . . . ?
C21 C3 C25 C28 177.1(3) . . . . ?
Ge1 C3 C25 C28 6.2(4) . . . . ?
C33 C4 C29 C30 -0.3(4) . . . . ?
Ge1 C4 C29 C30 172.9(2) . . . . ?
C33 C4 C29 C34 -179.3(3) . . . . ?
Ge1 C4 C29 C34 -6.1(4) . . . . ?
C4 C29 C30 C31 -1.7(4) . . . . ?
C34 C29 C30 C31 177.3(3) . . . . ?
C29 C30 C31 C32 2.5(4) . . . . ?
C29 C30 C31 C35 -177.7(3) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C35 C31 C32 C33 178.9(3) . . . . ?
C31 C32 C33 C4 -0.6(4) . . . . ?
C31 C32 C33 C36 -179.9(3) . . . . ?
C29 C4 C33 C32 1.4(4) . . . . ?
Ge1 C4 C33 C32 -171.4(2) . . . . ?
C29 C4 C33 C36 -179.3(3) . . . . ?
Ge1 C4 C33 C36 8.0(4) . . . . ?
O4 C37 C38 C39 -176.3(3) . . . . ?
Ge2 C37 C38 C39 7.8(4) . . . . ?
O4 C37 C38 S4 2.9(4) . . . . ?
Ge2 C37 C38 S4 -173.05(14) . . . . ?
C45 S4 C38 C39 0.5(2) . . . . ?
C45 S4 C38 C37 -178.7(2) . . . . ?
C37 C38 C39 C40 178.2(3) . . . . ?
S4 C38 C39 C40 -1.0(3) . . . . ?
C38 C39 C40 C41 -177.4(3) . . . . ?
C38 C39 C40 C45 1.1(3) . . . . ?
C45 C40 C41 C42 -0.1(4) . . . . ?
C39 C40 C41 C42 178.3(3) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C40 1.9(4) . . . . ?
C43 C44 C45 S4 -177.1(2) . . . . ?
C41 C40 C45 C44 -1.2(4) . . . . ?
C39 C40 C45 C44 -179.9(3) . . . . ?
C41 C40 C45 S4 178.0(2) . . . . ?
C39 C40 C45 S4 -0.7(3) . . . . ?
C38 S4 C45 C44 179.2(3) . . . . ?
C38 S4 C45 C40 0.1(2) . . . . ?
C51 C46 C47 C48 -2.0(4) . . . . ?
Ge2 C46 C47 C48 173.05(19) . . . . ?
C51 C46 C47 C52 178.1(3) . . . . ?
Ge2 C46 C47 C52 -6.9(4) . . . . ?
C46 C47 C48 C49 1.7(4) . . . . ?
C52 C47 C48 C49 -178.4(3) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C47 C48 C49 C53 -179.9(3) . . . . ?
C48 C49 C50 C51 -1.9(4) . . . . ?
C53 C49 C50 C51 178.3(3) . . . . ?
C49 C50 C51 C46 1.6(4) . . . . ?
C49 C50 C51 C54 -178.2(3) . . . . ?
C47 C46 C51 C50 0.4(4) . . . . ?
Ge2 C46 C51 C50 -175.0(2) . . . . ?
C47 C46 C51 C54 -179.8(3) . . . . ?
Ge2 C46 C51 C54 4.8(3) . . . . ?
O3 C55 C56 C57 -178.3(3) . . . . ?
Ge2 C55 C56 C57 0.3(4) . . . . ?
O3 C55 C56 S3 -0.5(4) . . . . ?
Ge2 C55 C56 S3 178.09(15) . . . . ?
C59 S3 C56 C57 0.2(2) . . . . ?
C59 S3 C56 C55 -178.0(2) . . . . ?
C55 C56 C57 C64 177.6(3) . . . . ?
S3 C56 C57 C64 -0.3(3) . . . . ?
C56 S3 C59 C60 179.4(3) . . . . ?
C56 S3 C59 C64 -0.1(2) . . . . ?
C64 C59 C60 C61 -0.7(5) . . . . ?
S3 C59 C60 C61 179.8(3) . . . . ?
C59 C60 C61 C62 1.1(5) . . . . ?
C60 C61 C62 C63 -0.6(5) . . . . ?
C61 C62 C63 C64 -0.3(5) . . . . ?
C62 C63 C64 C59 0.7(4) . . . . ?
C62 C63 C64 C57 180.0(3) . . . . ?
C60 C59 C64 C63 -0.2(4) . . . . ?
S3 C59 C64 C63 179.3(2) . . . . ?
C60 C59 C64 C57 -179.6(3) . . . . ?
S3 C59 C64 C57 0.0(3) . . . . ?
C56 C57 C64 C63 -179.1(3) . . . . ?
C56 C57 C64 C59 0.2(4) . . . . ?
C70 C65 C66 C67 2.3(4) . . . . ?
Ge2 C65 C66 C67 179.5(2) . . . . ?
C70 C65 C66 C72 -176.4(3) . . . . ?
Ge2 C65 C66 C72 0.8(4) . . . . ?
C65 C66 C67 C68 1.6(4) . . . . ?
C72 C66 C67 C68 -179.7(3) . . . . ?
C66 C67 C68 C69 -3.9(4) . . . . ?
C66 C67 C68 C73 174.7(3) . . . . ?
C67 C68 C69 C70 2.5(4) . . . . ?
C73 C68 C69 C70 -176.1(3) . . . . ?
C68 C69 C70 C65 1.2(4) . . . . ?
C68 C69 C70 C71 -177.8(3) . . . . ?
C66 C65 C70 C69 -3.6(4) . . . . ?
Ge2 C65 C70 C69 179.4(2) . . . . ?
C66 C65 C70 C71 175.4(3) . . . . ?
Ge2 C65 C70 C71 -1.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O2 0.95 2.52 3.054(3) 115.8 . yes
C39 H39 O3 0.95 2.50 3.064(4) 118.4 . yes
C60 H60 S1 0.95 3.02 3.800(3) 140.5 1_554 yes

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.063




_publcif_funding_html            
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