# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sadp-1
_database_code_depnum_ccdc_archive 'CCDC 1428775'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 Cl Ge'
_chemical_formula_weight         343.37

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1791(4)
_cell_length_b                   9.8948(4)
_cell_length_c                   10.2882(4)
_cell_angle_alpha                79.7842(11)
_cell_angle_beta                 66.5677(10)
_cell_angle_gamma                87.3763(11)
_cell_volume                     843.46(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8316
_cell_measurement_theta_min      2.191
_cell_measurement_theta_max      30.222

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.963
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13810
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         30.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5002
_reflns_number_gt                4488
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.2005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5002
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.82231(2) 0.32140(2) 0.28038(2) 0.02194(5) Uani 1 1 d . . . . .
Cl1 Cl 0.69278(5) 0.51098(4) 0.30221(4) 0.03478(9) Uani 1 1 d . . . . .
C11 C 1.03694(16) 0.35766(14) 0.25421(15) 0.0241(3) Uani 1 1 d . . . . .
C12 C 1.07040(19) 0.37598(15) 0.37104(18) 0.0303(3) Uani 1 1 d . . . . .
H12 H 0.9854 0.3746 0.4636 0.036 Uiso 1 1 calc R U . . .
C13 C 1.2256(2) 0.39606(17) 0.3540(2) 0.0412(4) Uani 1 1 d . . . . .
H13 H 1.2481 0.4089 0.4346 0.049 Uiso 1 1 calc R U . . .
C14 C 1.3482(2) 0.39753(17) 0.2211(3) 0.0475(5) Uani 1 1 d . . . . .
H14 H 1.4559 0.4104 0.2096 0.057 Uiso 1 1 calc R U . . .
C15 C 1.3164(2) 0.38066(18) 0.1051(2) 0.0451(4) Uani 1 1 d . . . . .
H15 H 1.4022 0.3826 0.0129 0.054 Uiso 1 1 calc R U . . .
C16 C 1.16135(19) 0.36086(16) 0.12027(18) 0.0337(3) Uani 1 1 d . . . . .
H16 H 1.1399 0.3494 0.0388 0.040 Uiso 1 1 calc R U . . .
C21 C 0.71137(16) 0.18967(14) 0.45079(14) 0.0234(3) Uani 1 1 d . . . . .
C22 C 0.79293(18) 0.07468(15) 0.48223(16) 0.0283(3) Uani 1 1 d . . . . .
H22 H 0.9040 0.0681 0.4246 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7159(2) -0.03002(16) 0.59551(18) 0.0347(3) Uani 1 1 d . . . . .
H23 H 0.7733 -0.1087 0.6161 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5560(2) -0.02099(19) 0.67897(18) 0.0381(4) Uani 1 1 d . . . . .
H24 H 0.5020 -0.0939 0.7570 0.046 Uiso 1 1 calc R U . . .
C25 C 0.47461(19) 0.0924(2) 0.65018(18) 0.0405(4) Uani 1 1 d . . . . .
H25 H 0.3639 0.0985 0.7090 0.049 Uiso 1 1 calc R U . . .
C26 C 0.55063(18) 0.19834(18) 0.53689(17) 0.0329(3) Uani 1 1 d . . . . .
H26 H 0.4927 0.2773 0.5180 0.039 Uiso 1 1 calc R U . . .
C31 C 0.81976(18) 0.26353(15) 0.11658(16) 0.0282(3) Uani 1 1 d . . . . .
C32 C 0.82424(17) 0.21634(14) 0.01560(15) 0.0258(3) Uani 1 1 d . . . . .
C33 C 0.82933(18) 0.16110(15) -0.11041(15) 0.0260(3) Uani 1 1 d . . . . .
C34 C 0.9875(3) 0.2044(2) -0.2353(2) 0.0534(5) Uani 1 1 d . . . . .
H34A H 0.9987 0.3028 -0.2551 0.064 Uiso 1 1 calc R U . . .
H34B H 0.9908 0.1721 -0.3190 0.064 Uiso 1 1 calc R U . . .
H34C H 1.0727 0.1657 -0.2104 0.064 Uiso 1 1 calc R U . . .
C35 C 0.8114(3) 0.00484(16) -0.0741(2) 0.0418(4) Uani 1 1 d . . . . .
H35A H 0.8970 -0.0324 -0.0490 0.050 Uiso 1 1 calc R U . . .
H35B H 0.8138 -0.0304 -0.1561 0.050 Uiso 1 1 calc R U . . .
H35C H 0.7120 -0.0211 0.0055 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6933(2) 0.22081(19) -0.1502(2) 0.0462(5) Uani 1 1 d . . . . .
H36A H 0.5938 0.1924 -0.0718 0.055 Uiso 1 1 calc R U . . .
H36B H 0.6978 0.1884 -0.2343 0.055 Uiso 1 1 calc R U . . .
H36C H 0.7028 0.3193 -0.1697 0.055 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 C31 1.8824(14) . ?
Ge1 C11 1.9212(14) . ?
Ge1 C21 1.9237(14) . ?
Ge1 Cl1 2.1715(4) . ?
C11 C16 1.393(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9600 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9600 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9600 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9600 . ?
C16 H16 0.9600 . ?
C21 C22 1.394(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9600 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9600 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9600 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9600 . ?
C26 H26 0.9600 . ?
C31 C32 1.198(2) . ?
C32 C33 1.4772(18) . ?
C33 C34 1.523(2) . ?
C33 C35 1.525(2) . ?
C33 C36 1.526(2) . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9599 . ?
C35 H35A 0.9599 . ?
C35 H35B 0.9599 . ?
C35 H35C 0.9599 . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9599 . ?

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
C31 Ge1 C11 110.18(6) . . ?
C31 Ge1 C21 110.67(6) . . ?
C11 Ge1 C21 112.66(6) . . ?
C31 Ge1 Cl1 106.84(5) . . ?
C11 Ge1 Cl1 108.91(4) . . ?
C21 Ge1 Cl1 107.35(4) . . ?
C16 C11 C12 119.25(14) . . ?
C16 C11 Ge1 120.61(11) . . ?
C12 C11 Ge1 120.09(11) . . ?
C13 C12 C11 120.29(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.93(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.23(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.55(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.74(16) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 C26 118.77(14) . . ?
C22 C21 Ge1 117.98(10) . . ?
C26 C21 Ge1 123.03(11) . . ?
C23 C22 C21 120.84(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.82(16) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.95(15) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.79(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.81(15) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C32 C31 Ge1 174.24(14) . . ?
C31 C32 C33 178.79(16) . . ?
C32 C33 C34 108.60(13) . . ?
C32 C33 C35 109.87(12) . . ?
C34 C33 C35 110.32(15) . . ?
C32 C33 C36 108.68(12) . . ?
C34 C33 C36 109.67(16) . . ?
C35 C33 C36 109.67(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?

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
C16 C11 C12 C13 -0.5(2) . . . . ?
Ge1 C11 C12 C13 177.13(12) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 0.7(2) . . . . ?
Ge1 C11 C16 C15 -176.91(12) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
Ge1 C21 C22 C23 -174.00(11) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
Ge1 C21 C26 C25 173.63(12) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428776'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Cl Ge'
_chemical_formula_weight         347.40

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5784(4)
_cell_length_b                   12.8035(6)
_cell_length_c                   14.9970(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.530(3)
_cell_angle_gamma                90
_cell_volume                     1839.11(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8342
_cell_measurement_theta_min      2.513
_cell_measurement_theta_max      29.933

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.801
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29822
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5146
_reflns_number_gt                4218
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.7593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5146
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.54677(2) 0.56304(2) 0.21034(2) 0.02086(6) Uani 1 1 d . . . . .
Cl2 Cl 0.61549(5) 0.40423(4) 0.19016(4) 0.03447(12) Uani 1 1 d . . . . .
C11 C 0.35062(19) 0.55639(15) 0.20766(13) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.22589(19) 0.55161(14) 0.21064(12) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.07225(18) 0.54665(15) 0.21728(13) 0.0272(4) Uani 1 1 d . . . . .
C14 C 0.0097(2) 0.50509(19) 0.13020(16) 0.0412(5) Uani 1 1 d . . . . .
H14A H 0.0394 0.5481 0.0815 0.049 Uiso 1 1 calc R U . . .
H14B H -0.0903 0.5063 0.1335 0.049 Uiso 1 1 calc R U . . .
H14C H 0.0407 0.4347 0.1208 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0162(2) 0.65665(17) 0.23642(15) 0.0365(5) Uani 1 1 d . . . . .
H15A H 0.0621 0.6844 0.2884 0.044 Uiso 1 1 calc R U . . .
H15B H -0.0825 0.6531 0.2466 0.044 Uiso 1 1 calc R U . . .
H15C H 0.0339 0.7011 0.1863 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0348(2) 0.4755(2) 0.29475(18) 0.0482(6) Uani 1 1 d . . . . .
H16A H 0.0683 0.4062 0.2832 0.058 Uiso 1 1 calc R U . . .
H16B H -0.0648 0.4739 0.3013 0.058 Uiso 1 1 calc R U . . .
H16C H 0.0771 0.5015 0.3486 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6102(2) 0.60301(16) 0.32445(13) 0.0289(4) Uani 1 1 d . . . . .
C22 C 0.65433(19) 0.62907(15) 0.39577(12) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.70858(19) 0.66235(15) 0.48376(12) 0.0257(4) Uani 1 1 d . . . . .
C24 C 0.6686(3) 0.77663(17) 0.49855(15) 0.0402(5) Uani 1 1 d . . . . .
H24A H 0.7047 0.8185 0.4509 0.048 Uiso 1 1 calc R U . . .
H24B H 0.7071 0.8003 0.5543 0.048 Uiso 1 1 calc R U . . .
H24C H 0.5687 0.7829 0.4997 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8672(2) 0.6510(2) 0.48473(14) 0.0377(5) Uani 1 1 d . . . . .
H25A H 0.8916 0.5789 0.4770 0.045 Uiso 1 1 calc R U . . .
H25B H 0.9039 0.6756 0.5407 0.045 Uiso 1 1 calc R U . . .
H25C H 0.9059 0.6915 0.4371 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6434(2) 0.59479(18) 0.55694(14) 0.0355(5) Uani 1 1 d . . . . .
H26A H 0.5435 0.5997 0.5532 0.043 Uiso 1 1 calc R U . . .
H26B H 0.6745 0.6191 0.6143 0.043 Uiso 1 1 calc R U . . .
H26C H 0.6713 0.5234 0.5491 0.043 Uiso 1 1 calc R U . . .
C31 C 0.62885(17) 0.64780(14) 0.11841(12) 0.0217(3) Uani 1 1 d . . . . .
C32 C 0.6404(2) 0.61259(15) 0.03084(13) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.6085 0.5437 0.0156 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6972(2) 0.67573(17) -0.03431(13) 0.0335(4) Uani 1 1 d . . . . .
H33 H 0.7034 0.6512 -0.0947 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7455(2) 0.77499(17) -0.01191(14) 0.0337(4) Uani 1 1 d . . . . .
H34 H 0.7851 0.8191 -0.0569 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7364(2) 0.80998(15) 0.07478(14) 0.0324(4) Uani 1 1 d . . . . .
H35 H 0.7706 0.8782 0.0901 0.039 Uiso 1 1 calc R U . . .
C36 C 0.67818(19) 0.74723(14) 0.14004(13) 0.0261(4) Uani 1 1 d . . . . .
H36 H 0.6718 0.7723 0.2002 0.031 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 C11 1.8809(18) . ?
Ge1 C21 1.8815(19) . ?
Ge1 C31 1.9278(18) . ?
Ge1 Cl2 2.1593(5) . ?
C11 C12 1.198(3) . ?
C12 C13 1.477(2) . ?
C13 C16 1.522(3) . ?
C13 C14 1.528(3) . ?
C13 C15 1.535(3) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C21 C22 1.194(3) . ?
C22 C23 1.477(2) . ?
C23 C25 1.526(3) . ?
C23 C24 1.529(3) . ?
C23 C26 1.535(3) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9599 . ?
C31 C32 1.394(3) . ?
C31 C36 1.395(2) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9600 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9600 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9600 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9600 . ?
C36 H36 0.9600 . ?

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 C21 110.22(8) . . ?
C11 Ge1 C31 115.09(7) . . ?
C21 Ge1 C31 111.54(8) . . ?
C11 Ge1 Cl2 105.08(6) . . ?
C21 Ge1 Cl2 106.70(6) . . ?
C31 Ge1 Cl2 107.64(5) . . ?
C12 C11 Ge1 176.61(17) . . ?
C11 C12 C13 178.2(2) . . ?
C12 C13 C16 108.63(16) . . ?
C12 C13 C14 109.90(16) . . ?
C16 C13 C14 110.53(19) . . ?
C12 C13 C15 108.87(16) . . ?
C16 C13 C15 108.72(18) . . ?
C14 C13 C15 110.14(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 Ge1 177.96(18) . . ?
C21 C22 C23 179.4(2) . . ?
C22 C23 C25 108.86(15) . . ?
C22 C23 C24 108.61(16) . . ?
C25 C23 C24 109.88(17) . . ?
C22 C23 C26 109.53(16) . . ?
C25 C23 C26 110.58(16) . . ?
C24 C23 C26 109.35(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C32 C31 C36 118.99(17) . . ?
C32 C31 Ge1 121.88(14) . . ?
C36 C31 Ge1 119.14(14) . . ?
C33 C32 C31 120.76(18) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.66(19) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.03(19) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.43(18) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.13(18) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 C31 C32 C33 -1.3(3) . . . . ?
Ge1 C31 C32 C33 178.72(15) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
Ge1 C31 C36 C35 -179.38(14) . . . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428777'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H29 Cl Ge'
_chemical_formula_weight         389.48

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5761(3)
_cell_length_b                   12.4825(5)
_cell_length_c                   17.9869(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.0378(8)
_cell_angle_gamma                90
_cell_volume                     2149.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.265
_cell_measurement_theta_max      28.319

_exptl_crystal_description       'cut to irregular shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30071
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         28.326
_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             5349
_reflns_number_gt                4861
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.9902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5349
_refine_ls_number_parameters     248
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_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 0.57541(2) 0.76902(2) 0.01969(2) 0.02554(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66895(5) 0.63342(4) 0.07867(3) 0.04369(13) Uani 1 1 d . . . . .
C11 C 0.61646(19) 0.88148(17) 0.08659(10) 0.0365(4) Uani 1 1 d . . . . .
C12 C 0.64865(19) 0.94000(17) 0.13622(10) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.6942(2) 1.01052(19) 0.19802(11) 0.0468(5) Uani 1 1 d . U . . .
C14 C 0.5710(6) 1.0438(5) 0.2425(3) 0.0738(13) Uani 0.585(4) 1 d . U P A 1
H14A H 0.5064 1.0827 0.2113 0.089 Uiso 0.585(4) 1 calc R U P A 1
H14B H 0.6017 1.0888 0.2829 0.089 Uiso 0.585(4) 1 calc R U P A 1
H14C H 0.5259 0.9814 0.2619 0.089 Uiso 0.585(4) 1 calc R U P A 1
C15 C 0.8009(6) 0.9529(5) 0.2441(3) 0.0693(12) Uani 0.585(4) 1 d . U P A 1
H15A H 0.7580 0.8932 0.2684 0.083 Uiso 0.585(4) 1 calc R U P A 1
H15B H 0.8397 1.0008 0.2807 0.083 Uiso 0.585(4) 1 calc R U P A 1
H15C H 0.8739 0.9274 0.2127 0.083 Uiso 0.585(4) 1 calc R U P A 1
C16 C 0.7656(7) 1.1089(5) 0.1633(3) 0.0839(14) Uani 0.585(4) 1 d . U P A 1
H16A H 0.8473 1.0864 0.1374 0.101 Uiso 0.585(4) 1 calc R U P A 1
H16B H 0.7921 1.1585 0.2019 0.101 Uiso 0.585(4) 1 calc R U P A 1
H16C H 0.7019 1.1432 0.1290 0.101 Uiso 0.585(4) 1 calc R U P A 1
C14A C 0.6566(8) 0.9532(6) 0.2725(3) 0.0672(15) Uani 0.415(4) 1 d . U P A 2
H14D H 0.5569 0.9502 0.2769 0.081 Uiso 0.415(4) 1 calc R U P A 2
H14E H 0.6960 0.9925 0.3137 0.081 Uiso 0.415(4) 1 calc R U P A 2
H14F H 0.6939 0.8818 0.2725 0.081 Uiso 0.415(4) 1 calc R U P A 2
C15A C 0.6281(8) 1.1189(6) 0.1944(4) 0.0694(15) Uani 0.415(4) 1 d . U P A 2
H15D H 0.6588 1.1558 0.1508 0.083 Uiso 0.415(4) 1 calc R U P A 2
H15E H 0.6546 1.1593 0.2378 0.083 Uiso 0.415(4) 1 calc R U P A 2
H15F H 0.5283 1.1114 0.1922 0.083 Uiso 0.415(4) 1 calc R U P A 2
C16A C 0.8519(7) 1.0214(6) 0.1986(4) 0.0664(15) Uani 0.415(4) 1 d . U P A 2
H16D H 0.8936 0.9519 0.2045 0.080 Uiso 0.415(4) 1 calc R U P A 2
H16E H 0.8810 1.0667 0.2391 0.080 Uiso 0.415(4) 1 calc R U P A 2
H16F H 0.8808 1.0523 0.1525 0.080 Uiso 0.415(4) 1 calc R U P A 2
C21 C 0.65874(17) 0.77293(13) -0.07763(9) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.73014(17) 0.86327(14) -0.10361(9) 0.0298(3) Uani 1 1 d . . . . .
C221 C 0.7345(2) 0.96835(16) -0.06278(12) 0.0461(5) Uani 1 1 d . . . . .
H22A H 0.6423 0.9863 -0.0467 0.055 Uiso 1 1 calc R U . . .
H22B H 0.7677 1.0234 -0.0953 0.055 Uiso 1 1 calc R U . . .
H22C H 0.7961 0.9625 -0.0203 0.055 Uiso 1 1 calc R U . . .
C23 C 0.79823(19) 0.85649(17) -0.17124(10) 0.0386(4) Uani 1 1 d . . . . .
H23 H 0.8474 0.9182 -0.1890 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7976(2) 0.76483(19) -0.21353(11) 0.0438(5) Uani 1 1 d . . . . .
C241 C 0.8788(3) 0.7591(3) -0.28463(14) 0.0677(8) Uani 1 1 d . . . . .
H24A H 0.8745 0.8272 -0.3094 0.081 Uiso 1 1 calc R U . . .
H24B H 0.8391 0.7049 -0.3164 0.081 Uiso 1 1 calc R U . . .
H24C H 0.9745 0.7417 -0.2732 0.081 Uiso 1 1 calc R U . . .
C25 C 0.7221(2) 0.67850(19) -0.18871(11) 0.0441(5) Uani 1 1 d . . . . .
H25 H 0.7180 0.6149 -0.2186 0.053 Uiso 1 1 calc R U . . .
C26 C 0.65124(19) 0.68011(15) -0.12178(10) 0.0341(4) Uani 1 1 d . . . . .
C261 C 0.5683(3) 0.58261(18) -0.10056(13) 0.0503(5) Uani 1 1 d . . . . .
H26A H 0.5614 0.5348 -0.1423 0.060 Uiso 1 1 calc R U . . .
H26B H 0.4764 0.6040 -0.0862 0.060 Uiso 1 1 calc R U . . .
H26C H 0.6143 0.5468 -0.0597 0.060 Uiso 1 1 calc R U . . .
C31 C 0.38161(18) 0.74411(15) 0.01790(10) 0.0319(4) Uani 1 1 d . . . . .
C32 C 0.25954(19) 0.72652(15) 0.01901(12) 0.0357(4) Uani 1 1 d . . . . .
C33 C 0.1088(2) 0.70112(19) 0.02176(16) 0.0521(6) Uani 1 1 d . . . . .
C34 C 0.0903(3) 0.6049(3) 0.0714(2) 0.0827(10) Uani 1 1 d . . . . .
H34A H 0.1477 0.5472 0.0543 0.099 Uiso 1 1 calc R U . . .
H34B H -0.0058 0.5831 0.0700 0.099 Uiso 1 1 calc R U . . .
H34C H 0.1172 0.6232 0.1215 0.099 Uiso 1 1 calc R U . . .
C35 C 0.0287(3) 0.7971(3) 0.0492(3) 0.1107(17) Uani 1 1 d . . . . .
H35A H 0.0594 0.8144 0.0989 0.133 Uiso 1 1 calc R U . . .
H35B H -0.0693 0.7809 0.0490 0.133 Uiso 1 1 calc R U . . .
H35C H 0.0452 0.8571 0.0171 0.133 Uiso 1 1 calc R U . . .
C36 C 0.0568(3) 0.6716(3) -0.0568(2) 0.0938(12) Uani 1 1 d . . . . .
H36A H 0.0648 0.7327 -0.0888 0.113 Uiso 1 1 calc R U . . .
H36B H -0.0392 0.6497 -0.0551 0.113 Uiso 1 1 calc R U . . .
H36C H 0.1122 0.6139 -0.0757 0.113 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 C31 1.8813(18) . ?
Ge1 C11 1.8857(19) . ?
Ge1 C21 1.9376(16) . ?
Ge1 Cl1 2.1813(5) . ?
C11 C12 1.190(3) . ?
C12 C13 1.478(3) . ?
C13 C15 1.489(5) . ?
C13 C15A 1.495(7) . ?
C13 C14 1.496(5) . ?
C13 C16A 1.515(7) . ?
C13 C16 1.543(6) . ?
C13 C14A 1.566(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C21 C22 1.403(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.393(2) . ?
C22 C221 1.504(3) . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9600 . ?
C24 C25 1.377(3) . ?
C24 C241 1.510(3) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9600 . ?
C26 C261 1.506(3) . ?
C261 H26A 0.9600 . ?
C261 H26B 0.9600 . ?
C261 H26C 0.9600 . ?
C31 C32 1.190(3) . ?
C32 C33 1.479(3) . ?
C33 C34 1.509(4) . ?
C33 C35 1.510(4) . ?
C33 C36 1.535(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
C31 Ge1 C11 109.16(8) . . ?
C31 Ge1 C21 114.26(7) . . ?
C11 Ge1 C21 118.25(7) . . ?
C31 Ge1 Cl1 106.04(6) . . ?
C11 Ge1 Cl1 100.85(7) . . ?
C21 Ge1 Cl1 106.66(5) . . ?
C12 C11 Ge1 169.75(19) . . ?
C11 C12 C13 177.7(2) . . ?
C12 C13 C15 108.7(3) . . ?
C12 C13 C15A 112.8(3) . . ?
C12 C13 C14 110.0(2) . . ?
C15 C13 C14 112.1(3) . . ?
C12 C13 C16A 109.8(3) . . ?
C15A C13 C16A 109.9(5) . . ?
C12 C13 C16 107.3(3) . . ?
C15 C13 C16 107.8(4) . . ?
C14 C13 C16 110.8(4) . . ?
C12 C13 C14A 107.6(3) . . ?
C15A C13 C14A 110.3(5) . . ?
C16A C13 C14A 106.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C22 C21 C26 119.64(15) . . ?
C22 C21 Ge1 122.16(12) . . ?
C26 C21 Ge1 118.16(12) . . ?
C23 C22 C21 118.72(17) . . ?
C23 C22 C221 118.06(17) . . ?
C21 C22 C221 123.21(15) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 122.47(18) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 117.97(18) . . ?
C23 C24 C241 120.7(2) . . ?
C25 C24 C241 121.3(2) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C24 C25 C26 122.42(19) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 118.66(17) . . ?
C25 C26 C261 118.34(18) . . ?
C21 C26 C261 123.00(17) . . ?
C26 C261 H26A 109.5 . . ?
C26 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C26 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C32 C31 Ge1 177.76(18) . . ?
C31 C32 C33 178.0(2) . . ?
C32 C33 C34 108.4(2) . . ?
C32 C33 C35 110.02(19) . . ?
C34 C33 C35 111.9(3) . . ?
C32 C33 C36 108.7(2) . . ?
C34 C33 C36 108.3(2) . . ?
C35 C33 C36 109.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?

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
C31 Ge1 C11 C12 101.5(9) . . . . ?
C21 Ge1 C11 C12 -125.6(9) . . . . ?
Cl1 Ge1 C11 C12 -9.9(9) . . . . ?
C26 C21 C22 C23 -3.3(2) . . . . ?
Ge1 C21 C22 C23 174.13(13) . . . . ?
C26 C21 C22 C221 175.36(18) . . . . ?
Ge1 C21 C22 C221 -7.2(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C221 C22 C23 C24 -178.50(19) . . . . ?
C22 C23 C24 C25 2.5(3) . . . . ?
C22 C23 C24 C241 -176.9(2) . . . . ?
C23 C24 C25 C26 -2.2(3) . . . . ?
C241 C24 C25 C26 177.2(2) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C24 C25 C26 C261 178.4(2) . . . . ?
C22 C21 C26 C25 3.6(3) . . . . ?
Ge1 C21 C26 C25 -173.97(14) . . . . ?
C22 C21 C26 C261 -175.55(18) . . . . ?
Ge1 C21 C26 C261 6.9(2) . . . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428778'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28.50 H43 Al Cl Ge'
_chemical_formula_weight         520.65

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3257(5)
_cell_length_b                   11.4465(5)
_cell_length_c                   12.9022(6)
_cell_angle_alpha                86.6042(13)
_cell_angle_beta                 72.7074(12)
_cell_angle_gamma                65.5128(11)
_cell_volume                     1449.44(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.987

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22581
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         30.073
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8364
_reflns_number_gt                7168
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.4180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8364
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.061
_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 0.21262(2) 0.59093(2) 0.39869(2) 0.01214(5) Uani 1 1 d . . . . .
Cl1 Cl 0.04385(3) 0.58493(3) 0.33356(3) 0.01647(7) Uani 1 1 d . . . . .
Al1 Al 0.12725(4) 0.70997(4) 0.19827(3) 0.01404(9) Uani 1 1 d . . . . .
C11 C 0.33644(14) 0.41098(13) 0.38122(11) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.46406(15) 0.36751(14) 0.30372(12) 0.0171(3) Uani 1 1 d . . . . .
H12 H 0.4911 0.4271 0.2599 0.021 Uiso 1 1 calc R U . . .
C13 C 0.55224(15) 0.23768(15) 0.29003(13) 0.0208(3) Uani 1 1 d . . . . .
H13 H 0.6396 0.2088 0.2376 0.025 Uiso 1 1 calc R U . . .
C14 C 0.51227(16) 0.15068(15) 0.35306(13) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.5721 0.0618 0.3435 0.025 Uiso 1 1 calc R U . . .
C15 C 0.38524(16) 0.19269(15) 0.43013(13) 0.0199(3) Uani 1 1 d . . . . .
H15 H 0.3580 0.1327 0.4730 0.024 Uiso 1 1 calc R U . . .
C16 C 0.29786(15) 0.32253(14) 0.44458(12) 0.0170(3) Uani 1 1 d . . . . .
H16 H 0.2113 0.3512 0.4980 0.020 Uiso 1 1 calc R U . . .
C21 C 0.11167(14) 0.64575(14) 0.54997(11) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.17273(15) 0.58772(15) 0.62956(12) 0.0188(3) Uani 1 1 d . . . . .
H22 H 0.2631 0.5227 0.6088 0.023 Uiso 1 1 calc R U . . .
C23 C 0.10259(17) 0.62405(16) 0.73920(12) 0.0221(3) Uani 1 1 d . . . . .
H23 H 0.1451 0.5840 0.7930 0.027 Uiso 1 1 calc R U . . .
C24 C -0.02863(17) 0.71821(16) 0.76977(13) 0.0245(3) Uani 1 1 d . . . . .
H24 H -0.0767 0.7430 0.8447 0.029 Uiso 1 1 calc R U . . .
C25 C -0.09036(17) 0.77654(17) 0.69125(13) 0.0286(4) Uani 1 1 d . . . . .
H25 H -0.1810 0.8411 0.7124 0.034 Uiso 1 1 calc R U . . .
C26 C -0.02058(16) 0.74114(16) 0.58195(12) 0.0216(3) Uani 1 1 d . . . . .
H26 H -0.0633 0.7822 0.5285 0.026 Uiso 1 1 calc R U . . .
C31 C 0.24986(14) 0.69922(14) 0.28562(11) 0.0140(3) Uani 1 1 d . . . . .
C32 C 0.33713(15) 0.75332(14) 0.27060(12) 0.0161(3) Uani 1 1 d . . . . .
H32 H 0.3422 0.8007 0.2077 0.019 Uiso 1 1 calc R U . . .
C33 C 0.42994(15) 0.75423(14) 0.33412(12) 0.0169(3) Uani 1 1 d . . . . .
C34 C 0.3889(2) 0.89470(16) 0.36900(16) 0.0308(4) Uani 1 1 d . . . . .
H34A H 0.3982 0.9435 0.3043 0.046 Uiso 1 1 calc R U . . .
H34B H 0.4481 0.8985 0.4096 0.046 Uiso 1 1 calc R U . . .
H34C H 0.2942 0.9321 0.4154 0.046 Uiso 1 1 calc R U . . .
C35 C 0.57645(17) 0.69824(19) 0.25796(15) 0.0290(4) Uani 1 1 d . . . . .
H35A H 0.6040 0.6078 0.2366 0.043 Uiso 1 1 calc R U . . .
H35B H 0.6373 0.7043 0.2957 0.043 Uiso 1 1 calc R U . . .
H35C H 0.5816 0.7469 0.1929 0.043 Uiso 1 1 calc R U . . .
C36 C 0.42167(16) 0.67859(16) 0.43520(13) 0.0208(3) Uani 1 1 d . . . . .
H36A H 0.3285 0.7158 0.4846 0.031 Uiso 1 1 calc R U . . .
H36B H 0.4842 0.6827 0.4721 0.031 Uiso 1 1 calc R U . . .
H36C H 0.4470 0.5886 0.4139 0.031 Uiso 1 1 calc R U . . .
C41 C 0.21033(15) 0.59359(15) 0.06308(12) 0.0175(3) Uani 1 1 d . . . . .
C42 C 0.33301(18) 0.47361(17) 0.07415(14) 0.0289(4) Uani 1 1 d . . . . .
H42A H 0.3028 0.4264 0.1345 0.043 Uiso 1 1 calc R U . . .
H42B H 0.3992 0.4996 0.0886 0.043 Uiso 1 1 calc R U . . .
H42C H 0.3754 0.4181 0.0065 0.043 Uiso 1 1 calc R U . . .
C43 C 0.11042(18) 0.54951(18) 0.03885(13) 0.0264(4) Uani 1 1 d . . . . .
H43A H 0.1570 0.4890 -0.0259 0.040 Uiso 1 1 calc R U . . .
H43B H 0.0344 0.6243 0.0259 0.040 Uiso 1 1 calc R U . . .
H43C H 0.0759 0.5070 0.1011 0.040 Uiso 1 1 calc R U . . .
C44 C 0.25997(17) 0.66305(17) -0.03426(13) 0.0247(3) Uani 1 1 d . . . . .
H44A H 0.3059 0.6037 -0.0998 0.037 Uiso 1 1 calc R U . . .
H44B H 0.3237 0.6926 -0.0197 0.037 Uiso 1 1 calc R U . . .
H44C H 0.1820 0.7372 -0.0454 0.037 Uiso 1 1 calc R U . . .
C51 C -0.02499(16) 0.88267(15) 0.20924(13) 0.0210(3) Uani 1 1 d . . . . .
C52 C -0.09844(19) 0.93647(18) 0.32827(15) 0.0338(4) Uani 1 1 d . . . . .
H52A H -0.0323 0.9367 0.3628 0.051 Uiso 1 1 calc R U . . .
H52B H -0.1430 0.8824 0.3672 0.051 Uiso 1 1 calc R U . . .
H52C H -0.1669 1.0246 0.3308 0.051 Uiso 1 1 calc R U . . .
C53 C 0.0377(2) 0.97290(17) 0.14996(16) 0.0332(4) Uani 1 1 d . . . . .
H53A H 0.0852 0.9406 0.0736 0.050 Uiso 1 1 calc R U . . .
H53B H 0.1024 0.9765 0.1846 0.050 Uiso 1 1 calc R U . . .
H53C H -0.0344 1.0594 0.1538 0.050 Uiso 1 1 calc R U . . .
C54 C -0.12977(18) 0.88275(19) 0.15683(17) 0.0327(4) Uani 1 1 d . . . . .
H54A H -0.2010 0.9702 0.1635 0.049 Uiso 1 1 calc R U . . .
H54B H -0.1704 0.8250 0.1937 0.049 Uiso 1 1 calc R U . . .
H54C H -0.0849 0.8531 0.0797 0.049 Uiso 1 1 calc R U . . .
C01 C 0.5811(13) 0.021(2) 0.0344(13) 0.115(5) Uani 0.5 1 d D . P . .
H01A H 0.6349 0.0679 0.0050 0.138 Uiso 0.5 1 calc R U P . .
H01B H 0.6053 -0.0187 0.0972 0.138 Uiso 0.5 1 calc R U P . .
C02 C 0.4352(15) 0.1105(10) 0.0677(10) 0.093(4) Uani 0.5 1 d D . P . .
H02A H 0.4002 0.1292 0.1452 0.111 Uiso 0.5 1 calc R U P . .
H02B H 0.4209 0.1896 0.0328 0.111 Uiso 0.5 1 calc R U P . .
C03 C 0.3752(7) 0.0428(11) 0.0325(9) 0.0458(19) Uani 0.5 1 d . . P . .
H03A H 0.3144 0.0988 -0.0053 0.055 Uiso 0.5 1 calc R U P . .
H03B H 0.3221 0.0176 0.0950 0.055 Uiso 0.5 1 calc R U P . .
C04 C 0.4729(13) -0.0718(9) -0.0390(7) 0.071(3) Uani 0.5 1 d . . P . .
H04A H 0.4610 -0.0646 -0.1101 0.086 Uiso 0.5 1 calc R U P . .
H04B H 0.4636 -0.1476 -0.0095 0.086 Uiso 0.5 1 calc R U P . .
C05 C 0.6109(17) -0.0759(19) -0.0435(13) 0.135(9) Uani 0.5 1 d . . P . .
H05A H 0.6685 -0.1585 -0.0261 0.162 Uiso 0.5 1 calc R U P . .
H05B H 0.6556 -0.0587 -0.1146 0.162 Uiso 0.5 1 calc R U P . .


_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 C31 1.9225(14) . ?
Ge1 C11 1.9321(14) . ?
Ge1 C21 1.9324(14) . ?
Ge1 Cl1 2.3313(4) . ?
Cl1 Al1 2.4150(6) . ?
Al1 C41 1.9907(15) . ?
Al1 C51 1.9908(16) . ?
Al1 C31 1.9965(15) . ?
C11 C12 1.3929(19) . ?
C11 C16 1.393(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.391(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.333(2) . ?
C32 C33 1.516(2) . ?
C32 H32 0.9500 . ?
C33 C36 1.523(2) . ?
C33 C34 1.532(2) . ?
C33 C35 1.534(2) . ?
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 . ?
C41 C43 1.528(2) . ?
C41 C42 1.533(2) . ?
C41 C44 1.536(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.530(2) . ?
C51 C53 1.532(2) . ?
C51 C52 1.535(2) . ?
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 . ?
C01 C05 1.401(15) . ?
C01 C02 1.481(8) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C02 C03 1.390(14) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C03 C04 1.459(10) . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C04 C05 1.528(17) . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?

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
C31 Ge1 C11 118.06(6) . . ?
C31 Ge1 C21 126.31(6) . . ?
C11 Ge1 C21 111.22(6) . . ?
C31 Ge1 Cl1 89.89(4) . . ?
C11 Ge1 Cl1 101.22(4) . . ?
C21 Ge1 Cl1 100.55(4) . . ?
Ge1 Cl1 Al1 80.740(15) . . ?
C41 Al1 C51 121.35(7) . . ?
C41 Al1 C31 116.78(6) . . ?
C51 Al1 C31 114.38(6) . . ?
C41 Al1 Cl1 102.93(5) . . ?
C51 Al1 Cl1 107.51(5) . . ?
C31 Al1 Cl1 85.82(4) . . ?
C12 C11 C16 119.14(13) . . ?
C12 C11 Ge1 120.58(11) . . ?
C16 C11 Ge1 120.27(10) . . ?
C13 C12 C11 120.53(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.74(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.27(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.95(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.37(13) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C21 C26 118.86(13) . . ?
C22 C21 Ge1 119.05(11) . . ?
C26 C21 Ge1 122.09(11) . . ?
C23 C22 C21 120.55(14) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.98(15) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.94(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.25(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.41(15) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 Ge1 127.57(11) . . ?
C32 C31 Al1 129.08(11) . . ?
Ge1 C31 Al1 103.35(7) . . ?
C31 C32 C33 132.71(14) . . ?
C31 C32 H32 113.6 . . ?
C33 C32 H32 113.6 . . ?
C32 C33 C36 113.67(12) . . ?
C32 C33 C34 107.58(12) . . ?
C36 C33 C34 108.73(13) . . ?
C32 C33 C35 108.18(13) . . ?
C36 C33 C35 109.53(13) . . ?
C34 C33 C35 109.06(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?
C43 C41 C42 108.07(14) . . ?
C43 C41 C44 108.44(13) . . ?
C42 C41 C44 108.28(13) . . ?
C43 C41 Al1 112.35(10) . . ?
C42 C41 Al1 109.83(10) . . ?
C44 C41 Al1 109.78(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C53 108.56(14) . . ?
C54 C51 C52 108.70(14) . . ?
C53 C51 C52 107.95(15) . . ?
C54 C51 Al1 113.13(12) . . ?
C53 C51 Al1 107.05(11) . . ?
C52 C51 Al1 111.30(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 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 . . ?
C05 C01 C02 112.1(9) . . ?
C05 C01 H01A 109.2 . . ?
C02 C01 H01A 109.2 . . ?
C05 C01 H01B 109.2 . . ?
C02 C01 H01B 109.2 . . ?
H01A C01 H01B 107.9 . . ?
C03 C02 C01 102.8(8) . . ?
C03 C02 H02A 111.2 . . ?
C01 C02 H02A 111.2 . . ?
C03 C02 H02B 111.2 . . ?
C01 C02 H02B 111.2 . . ?
H02A C02 H02B 109.1 . . ?
C02 C03 C04 113.6(6) . . ?
C02 C03 H03A 108.8 . . ?
C04 C03 H03A 108.8 . . ?
C02 C03 H03B 108.8 . . ?
C04 C03 H03B 108.8 . . ?
H03A C03 H03B 107.7 . . ?
C03 C04 C05 103.8(8) . . ?
C03 C04 H04A 111.0 . . ?
C05 C04 H04A 111.0 . . ?
C03 C04 H04B 111.0 . . ?
C05 C04 H04B 111.0 . . ?
H04A C04 H04B 109.0 . . ?
C01 C05 C04 104.9(9) . . ?
C01 C05 H05A 110.8 . . ?
C04 C05 H05A 110.8 . . ?
C01 C05 H05B 110.8 . . ?
C04 C05 H05B 110.8 . . ?
H05A C05 H05B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 -0.3(2) . . . . ?
Ge1 C11 C12 C13 -178.97(12) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C11 0.7(2) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
Ge1 C11 C16 C15 178.26(11) . . . . ?
C26 C21 C22 C23 0.3(2) . . . . ?
Ge1 C21 C22 C23 -179.44(12) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
Ge1 C21 C26 C25 179.06(14) . . . . ?
Ge1 C31 C32 C33 -2.3(3) . . . . ?
Al1 C31 C32 C33 177.62(12) . . . . ?
C31 C32 C33 C36 -0.1(2) . . . . ?
C31 C32 C33 C34 -120.57(19) . . . . ?
C31 C32 C33 C35 121.74(18) . . . . ?
C05 C01 C02 C03 17.2(16) . . . . ?
C01 C02 C03 C04 -11.4(15) . . . . ?
C02 C03 C04 C05 2.5(17) . . . . ?
C02 C01 C05 C04 -15.8(18) . . . . ?
C03 C04 C05 C01 8.1(17) . . . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428779'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H42 Al Cl Ge'
_chemical_formula_weight         489.61

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1763(5)
_cell_length_b                   10.7259(5)
_cell_length_c                   13.9537(6)
_cell_angle_alpha                80.8910(10)
_cell_angle_beta                 74.8150(10)
_cell_angle_gamma                89.8310(10)
_cell_volume                     1450.15(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.649
_cell_measurement_theta_max      30.080

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20227
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7696
_reflns_number_gt                7138
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.3578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7696
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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 0.26828(2) 0.11451(2) 0.34626(2) 0.02375(5) Uani 1 1 d . . . . .
Cl1 Cl 0.07692(3) 0.14897(3) 0.28514(2) 0.02794(7) Uani 1 1 d . . . . .
C11 C 0.21229(14) 0.18099(13) 0.46641(10) 0.0324(3) Uani 1 1 d . . . . .
C12 C 0.18876(13) 0.21873(12) 0.54504(9) 0.0288(2) Uani 1 1 d . . . . .
C13 C 0.16316(14) 0.26636(12) 0.64149(9) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.1281(2) 0.40531(16) 0.62414(14) 0.0582(5) Uani 1 1 d . . . . .
H14A H 0.2038 0.4530 0.5767 0.070 Uiso 1 1 calc R U . . .
H14B H 0.1092 0.4372 0.6867 0.070 Uiso 1 1 calc R U . . .
H14C H 0.0494 0.4130 0.5982 0.070 Uiso 1 1 calc R U . . .
C15 C 0.04405(18) 0.19097(16) 0.71898(11) 0.0447(4) Uani 1 1 d . . . . .
H15A H -0.0358 0.1982 0.6944 0.054 Uiso 1 1 calc R U . . .
H15B H 0.0269 0.2236 0.7811 0.054 Uiso 1 1 calc R U . . .
H15C H 0.0662 0.1037 0.7301 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2918(2) 0.2544(2) 0.67766(15) 0.0622(5) Uani 1 1 d . . . . .
H16A H 0.3131 0.1670 0.6891 0.075 Uiso 1 1 calc R U . . .
H16B H 0.2776 0.2880 0.7392 0.075 Uiso 1 1 calc R U . . .
H16C H 0.3659 0.3007 0.6275 0.075 Uiso 1 1 calc R U . . .
C21 C 0.37980(12) 0.20916(11) 0.22448(9) 0.0250(2) Uani 1 1 d . . . . .
C22 C 0.51200(13) 0.24113(13) 0.20422(10) 0.0315(3) Uani 1 1 d . . . . .
H22 H 0.5485 0.2883 0.1380 0.038 Uiso 1 1 calc R U . . .
C23 C 0.61615(14) 0.21815(15) 0.26456(12) 0.0395(3) Uani 1 1 d . . . . .
C24 C 0.6595(2) 0.3467(2) 0.28305(18) 0.0656(5) Uani 1 1 d . . . . .
H24A H 0.6920 0.4019 0.2198 0.079 Uiso 1 1 calc R U . . .
H24B H 0.7307 0.3362 0.3167 0.079 Uiso 1 1 calc R U . . .
H24C H 0.5828 0.3828 0.3242 0.079 Uiso 1 1 calc R U . . .
C25 C 0.56414(16) 0.13115(18) 0.36495(13) 0.0495(4) Uani 1 1 d . . . . .
H25A H 0.4910 0.1698 0.4074 0.059 Uiso 1 1 calc R U . . .
H25B H 0.6368 0.1167 0.3970 0.059 Uiso 1 1 calc R U . . .
H25C H 0.5318 0.0521 0.3539 0.059 Uiso 1 1 calc R U . . .
C26 C 0.73913(17) 0.1603(2) 0.19948(16) 0.0614(5) Uani 1 1 d . . . . .
H26A H 0.7114 0.0808 0.1860 0.074 Uiso 1 1 calc R U . . .
H26B H 0.8087 0.1472 0.2346 0.074 Uiso 1 1 calc R U . . .
H26C H 0.7742 0.2166 0.1371 0.074 Uiso 1 1 calc R U . . .
Al1 Al 0.25028(4) 0.25587(4) 0.14043(3) 0.02502(8) Uani 1 1 d . . . . .
C01 C 0.19668(15) 0.43507(14) 0.13077(12) 0.0386(3) Uani 1 1 d . . . . .
C011 C 0.2815(3) 0.5136(2) 0.0339(3) 0.1258(15) Uani 1 1 d . . . . .
H01A H 0.2449 0.5960 0.0253 0.151 Uiso 1 1 calc R U . . .
H01B H 0.2790 0.4729 -0.0221 0.151 Uiso 1 1 calc R U . . .
H01C H 0.3740 0.5216 0.0374 0.151 Uiso 1 1 calc R U . . .
C012 C 0.2131(3) 0.4882(2) 0.2215(2) 0.0790(8) Uani 1 1 d . . . . .
H01D H 0.3068 0.4857 0.2229 0.095 Uiso 1 1 calc R U . . .
H01E H 0.1575 0.4386 0.2818 0.095 Uiso 1 1 calc R U . . .
H01F H 0.1852 0.5740 0.2172 0.095 Uiso 1 1 calc R U . . .
C013 C 0.04730(19) 0.44703(18) 0.13025(15) 0.0536(4) Uani 1 1 d . . . . .
H01G H 0.0243 0.5342 0.1269 0.064 Uiso 1 1 calc R U . . .
H01H H -0.0093 0.3986 0.1907 0.064 Uiso 1 1 calc R U . . .
H01I H 0.0330 0.4158 0.0728 0.064 Uiso 1 1 calc R U . . .
C02 C 0.25614(15) 0.15628(15) 0.03103(10) 0.0362(3) Uani 1 1 d . . . . .
C021 C 0.3784(2) 0.2059(2) -0.05774(13) 0.0621(5) Uani 1 1 d . . . . .
H02A H 0.3840 0.1576 -0.1109 0.075 Uiso 1 1 calc R U . . .
H02B H 0.4606 0.1979 -0.0361 0.075 Uiso 1 1 calc R U . . .
H02C H 0.3673 0.2932 -0.0818 0.075 Uiso 1 1 calc R U . . .
C022 C 0.2780(3) 0.01712(18) 0.06491(14) 0.0613(5) Uani 1 1 d . . . . .
H02D H 0.2038 -0.0168 0.1213 0.074 Uiso 1 1 calc R U . . .
H02E H 0.3620 0.0094 0.0842 0.074 Uiso 1 1 calc R U . . .
H02F H 0.2821 -0.0288 0.0105 0.074 Uiso 1 1 calc R U . . .
C023 C 0.12760(19) 0.1655(2) -0.00556(15) 0.0583(5) Uani 1 1 d . . . . .
H02G H 0.1356 0.1154 -0.0579 0.070 Uiso 1 1 calc R U . . .
H02H H 0.1158 0.2520 -0.0313 0.070 Uiso 1 1 calc R U . . .
H02I H 0.0503 0.1347 0.0494 0.070 Uiso 1 1 calc R U . . .
C31 C 0.26727(12) -0.06666(12) 0.37342(9) 0.0262(2) Uani 1 1 d . . . . .
C32 C 0.18019(14) -0.13381(13) 0.46040(9) 0.0320(3) Uani 1 1 d . . . . .
H32 H 0.1219 -0.0894 0.5086 0.038 Uiso 1 1 calc R U . . .
C33 C 0.17782(16) -0.26457(14) 0.47738(11) 0.0397(3) Uani 1 1 d . . . . .
H33 H 0.1175 -0.3108 0.5372 0.048 Uiso 1 1 calc R U . . .
C34 C 0.26229(17) -0.32867(14) 0.40819(12) 0.0416(3) Uani 1 1 d . . . . .
H34 H 0.2604 -0.4194 0.4203 0.050 Uiso 1 1 calc R U . . .
C35 C 0.34920(16) -0.26299(14) 0.32194(12) 0.0388(3) Uani 1 1 d . . . . .
H35 H 0.4075 -0.3080 0.2742 0.047 Uiso 1 1 calc R U . . .
C36 C 0.35223(13) -0.13207(13) 0.30435(10) 0.0322(3) Uani 1 1 d . . . . .
H36 H 0.4129 -0.0864 0.2445 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 C11 1.8760(13) . ?
Ge1 C21 1.9122(12) . ?
Ge1 C31 1.9196(13) . ?
Ge1 Cl1 2.3285(3) . ?
Cl1 Al1 2.4325(5) . ?
C11 C12 1.1948(18) . ?
C12 C13 1.4743(17) . ?
C13 C16 1.520(2) . ?
C13 C15 1.528(2) . ?
C13 C14 1.528(2) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C21 C22 1.3342(17) . ?
C21 Al1 1.9960(12) . ?
C22 C23 1.5143(19) . ?
C22 H22 0.9600 . ?
C23 C25 1.521(2) . ?
C23 C24 1.529(2) . ?
C23 C26 1.535(2) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9599 . ?
Al1 C02 1.9857(14) . ?
Al1 C01 1.9901(15) . ?
C01 C012 1.515(3) . ?
C01 C011 1.521(3) . ?
C01 C013 1.527(2) . ?
C011 H01A 0.9599 . ?
C011 H01B 0.9599 . ?
C011 H01C 0.9599 . ?
C012 H01D 0.9599 . ?
C012 H01E 0.9599 . ?
C012 H01F 0.9599 . ?
C013 H01G 0.9599 . ?
C013 H01H 0.9599 . ?
C013 H01I 0.9599 . ?
C02 C023 1.521(2) . ?
C02 C022 1.527(2) . ?
C02 C021 1.534(2) . ?
C021 H02A 0.9599 . ?
C021 H02B 0.9599 . ?
C021 H02C 0.9599 . ?
C022 H02D 0.9599 . ?
C022 H02E 0.9599 . ?
C022 H02F 0.9599 . ?
C023 H02G 0.9599 . ?
C023 H02H 0.9599 . ?
C023 H02I 0.9599 . ?
C31 C32 1.3931(17) . ?
C31 C36 1.3938(18) . ?
C32 C33 1.384(2) . ?
C32 H32 0.9600 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9600 . ?
C34 C35 1.380(2) . ?
C34 H34 0.9600 . ?
C35 C36 1.386(2) . ?
C35 H35 0.9600 . ?
C36 H36 0.9600 . ?

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 C21 122.76(6) . . ?
C11 Ge1 C31 110.74(6) . . ?
C21 Ge1 C31 121.80(5) . . ?
C11 Ge1 Cl1 100.39(4) . . ?
C21 Ge1 Cl1 90.17(4) . . ?
C31 Ge1 Cl1 101.84(4) . . ?
Ge1 Cl1 Al1 80.537(13) . . ?
C12 C11 Ge1 173.23(13) . . ?
C11 C12 C13 178.63(14) . . ?
C12 C13 C16 108.62(12) . . ?
C12 C13 C15 110.01(11) . . ?
C16 C13 C15 110.57(14) . . ?
C12 C13 C14 108.52(12) . . ?
C16 C13 C14 109.64(15) . . ?
C15 C13 C14 109.45(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 Ge1 127.13(10) . . ?
C22 C21 Al1 128.86(10) . . ?
Ge1 C21 Al1 103.92(6) . . ?
C21 C22 C23 133.02(13) . . ?
C21 C22 H22 113.5 . . ?
C23 C22 H22 113.5 . . ?
C22 C23 C25 114.06(11) . . ?
C22 C23 C24 107.37(14) . . ?
C25 C23 C24 109.29(15) . . ?
C22 C23 C26 107.24(13) . . ?
C25 C23 C26 109.41(15) . . ?
C24 C23 C26 109.38(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C02 Al1 C01 122.16(7) . . ?
C02 Al1 C21 116.47(6) . . ?
C01 Al1 C21 114.99(6) . . ?
C02 Al1 Cl1 105.43(5) . . ?
C01 Al1 Cl1 103.25(5) . . ?
C21 Al1 Cl1 85.30(4) . . ?
C012 C01 C011 110.6(2) . . ?
C012 C01 C013 106.87(15) . . ?
C011 C01 C013 107.3(2) . . ?
C012 C01 Al1 109.78(12) . . ?
C011 C01 Al1 110.66(13) . . ?
C013 C01 Al1 111.57(11) . . ?
C01 C011 H01A 109.5 . . ?
C01 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C01 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01 C012 H01D 109.5 . . ?
C01 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C01 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C01 C013 H01G 109.5 . . ?
C01 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C01 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C023 C02 C022 108.52(16) . . ?
C023 C02 C021 108.73(14) . . ?
C022 C02 C021 107.21(15) . . ?
C023 C02 Al1 112.95(10) . . ?
C022 C02 Al1 110.95(10) . . ?
C021 C02 Al1 108.30(12) . . ?
C02 C021 H02A 109.5 . . ?
C02 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C02 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02 C022 H02D 109.5 . . ?
C02 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C02 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02 C023 H02G 109.5 . . ?
C02 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C02 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C32 C31 C36 119.53(12) . . ?
C32 C31 Ge1 120.72(10) . . ?
C36 C31 Ge1 119.74(9) . . ?
C33 C32 C31 119.98(13) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.05(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.40(14) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.93(14) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.10(13) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C21 C22 C23 -0.6(2) . . . . ?
Al1 C21 C22 C23 175.45(12) . . . . ?
C21 C22 C23 C25 6.6(2) . . . . ?
C21 C22 C23 C24 -114.67(19) . . . . ?
C21 C22 C23 C26 127.88(18) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
Ge1 C31 C32 C33 178.06(10) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C34 C35 C36 C31 -0.3(2) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
Ge1 C31 C36 C35 -178.08(11) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428780'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H48 Al Cl Ge'
_chemical_formula_weight         531.69

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   12.4523(6)
_cell_length_b                   15.9702(8)
_cell_length_c                   15.6757(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.1397(15)
_cell_angle_gamma                90
_cell_volume                     3117.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9545
_cell_measurement_theta_min      2.446
_cell_measurement_theta_max      30.031

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.110
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44968
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.1998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         30.077
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9122
_reflns_number_gt                7750
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.6918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9122
_refine_ls_number_parameters     329
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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 0.86265(2) 0.17695(2) 0.61857(2) 0.01700(8) Uani 1 1 d . . . . .
Cl1 Cl 0.81797(4) 0.29085(3) 0.70542(3) 0.01986(10) Uani 1 1 d . . . . .
C11 C 0.89541(17) 0.09812(12) 0.70456(12) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.9030(2) 0.04298(13) 0.75503(14) 0.0334(5) Uani 1 1 d . . . . .
C13 C 0.9127(3) -0.02868(16) 0.81462(18) 0.0564(8) Uani 1 1 d . . . . .
C14 C 1.0218(4) -0.0236(2) 0.8616(2) 0.0923(16) Uani 1 1 d . . . . .
H14A H 1.0790 -0.0249 0.8206 0.111 Uiso 1 1 calc R U . . .
H14B H 1.0288 -0.0703 0.8997 0.111 Uiso 1 1 calc R U . . .
H14C H 1.0255 0.0276 0.8935 0.111 Uiso 1 1 calc R U . . .
C15 C 0.9133(4) -0.10767(18) 0.7629(3) 0.0824(13) Uani 1 1 d . . . . .
H15A H 0.8448 -0.1147 0.7356 0.099 Uiso 1 1 calc R U . . .
H15B H 0.9271 -0.1546 0.7996 0.099 Uiso 1 1 calc R U . . .
H15C H 0.9685 -0.1043 0.7203 0.099 Uiso 1 1 calc R U . . .
C16 C 0.8248(5) -0.0229(3) 0.8809(3) 0.141(3) Uani 1 1 d . . . . .
H16A H 0.8286 0.0305 0.9089 0.169 Uiso 1 1 calc R U . . .
H16B H 0.8339 -0.0667 0.9222 0.169 Uiso 1 1 calc R U . . .
H16C H 0.7561 -0.0287 0.8537 0.169 Uiso 1 1 calc R U . . .
C21 C 0.98507(15) 0.21764(11) 0.55419(11) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.96706(17) 0.25392(13) 0.47359(12) 0.0254(4) Uani 1 1 d . . . . .
C221 C 0.85752(18) 0.26199(18) 0.43342(13) 0.0390(6) Uani 1 1 d . . . . .
H22A H 0.8608 0.3009 0.3868 0.047 Uiso 1 1 calc R U . . .
H22B H 0.8074 0.2819 0.4752 0.047 Uiso 1 1 calc R U . . .
H22C H 0.8346 0.2083 0.4127 0.047 Uiso 1 1 calc R U . . .
C23 C 1.05493(18) 0.28360(16) 0.42737(12) 0.0339(5) Uani 1 1 d . . . . .
H23 H 1.0425 0.3081 0.3723 0.041 Uiso 1 1 calc R U . . .
C24 C 1.15857(18) 0.27918(17) 0.45752(13) 0.0358(5) Uani 1 1 d . . . . .
C241 C 1.2504(3) 0.3132(2) 0.40688(19) 0.0615(9) Uani 1 1 d . . . . .
H24A H 1.2233 0.3414 0.3572 0.074 Uiso 1 1 calc R U . . .
H24B H 1.2964 0.2681 0.3897 0.074 Uiso 1 1 calc R U . . .
H24C H 1.2904 0.3521 0.4412 0.074 Uiso 1 1 calc R U . . .
C25 C 1.17494(16) 0.24297(14) 0.53708(13) 0.0292(4) Uani 1 1 d . . . . .
H25 H 1.2468 0.2392 0.5591 0.035 Uiso 1 1 calc R U . . .
C26 C 1.09066(16) 0.21190(12) 0.58601(11) 0.0219(4) Uani 1 1 d . . . . .
C261 C 1.11889(19) 0.17504(13) 0.67157(14) 0.0299(5) Uani 1 1 d . . . . .
H26A H 1.1065 0.1157 0.6705 0.036 Uiso 1 1 calc R U . . .
H26B H 1.0750 0.2002 0.7148 0.036 Uiso 1 1 calc R U . . .
H26C H 1.1932 0.1857 0.6840 0.036 Uiso 1 1 calc R U . . .
C31 C 0.71555(16) 0.17051(11) 0.58062(12) 0.0198(4) Uani 1 1 d . . . . .
Al1 Al 0.63999(5) 0.25688(3) 0.65150(3) 0.01935(13) Uani 1 1 d . . . . .
C41 C 0.55923(17) 0.20210(14) 0.74599(13) 0.0277(4) Uani 1 1 d . . . . .
C42 C 0.6213(2) 0.12729(16) 0.78106(15) 0.0378(5) Uani 1 1 d . . . . .
H42A H 0.6888 0.1460 0.8039 0.045 Uiso 1 1 calc R U . . .
H42B H 0.6340 0.0878 0.7360 0.045 Uiso 1 1 calc R U . . .
H42C H 0.5803 0.1010 0.8253 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5358(3) 0.26069(18) 0.82044(17) 0.0531(8) Uani 1 1 d . . . . .
H43A H 0.5009 0.2300 0.8652 0.064 Uiso 1 1 calc R U . . .
H43B H 0.4897 0.3052 0.8015 0.064 Uiso 1 1 calc R U . . .
H43C H 0.6019 0.2838 0.8415 0.064 Uiso 1 1 calc R U . . .
C44 C 0.4529(2) 0.16847(17) 0.71022(18) 0.0446(6) Uani 1 1 d . . . . .
H44A H 0.4158 0.1380 0.7539 0.054 Uiso 1 1 calc R U . . .
H44B H 0.4672 0.1320 0.6629 0.054 Uiso 1 1 calc R U . . .
H44C H 0.4091 0.2144 0.6914 0.054 Uiso 1 1 calc R U . . .
C51 C 0.58861(19) 0.36588(14) 0.60387(13) 0.0312(5) Uani 1 1 d D . . . .
C52 C 0.5972(3) 0.43626(18) 0.6708(2) 0.0501(9) Uani 0.820(4) 1 d D U P A 1
H52A H 0.5723 0.4879 0.6464 0.060 Uiso 0.820(4) 1 calc R U P A 1
H52B H 0.6707 0.4424 0.6883 0.060 Uiso 0.820(4) 1 calc R U P A 1
H52C H 0.5539 0.4224 0.7193 0.060 Uiso 0.820(4) 1 calc R U P A 1
C53 C 0.6588(3) 0.3962(2) 0.52849(19) 0.0445(8) Uani 0.820(4) 1 d D U P A 1
H53A H 0.6334 0.4497 0.5091 0.053 Uiso 0.820(4) 1 calc R U P A 1
H53B H 0.6545 0.3565 0.4826 0.053 Uiso 0.820(4) 1 calc R U P A 1
H53C H 0.7321 0.4013 0.5470 0.053 Uiso 0.820(4) 1 calc R U P A 1
C54 C 0.4742(3) 0.3585(3) 0.5742(3) 0.0559(10) Uani 0.820(4) 1 d D U P A 1
H54A H 0.4291 0.3451 0.6219 0.067 Uiso 0.820(4) 1 calc R U P A 1
H54B H 0.4689 0.3149 0.5322 0.067 Uiso 0.820(4) 1 calc R U P A 1
H54C H 0.4516 0.4106 0.5496 0.067 Uiso 0.820(4) 1 calc R U P A 1
C52A C 0.4951(13) 0.4007(8) 0.6606(8) 0.0501(9) Uani 0.180(4) 1 d D U P A 2
H52D H 0.5241 0.4218 0.7132 0.060 Uiso 0.180(4) 1 calc R U P A 2
H52E H 0.4451 0.3565 0.6725 0.060 Uiso 0.180(4) 1 calc R U P A 2
H52F H 0.4590 0.4450 0.6308 0.060 Uiso 0.180(4) 1 calc R U P A 2
C53A C 0.5334(16) 0.3356(9) 0.5183(9) 0.057(5) Uani 0.180(4) 1 d D U P A 2
H53D H 0.4928 0.3808 0.4941 0.069 Uiso 0.180(4) 1 calc R U P A 2
H53E H 0.4864 0.2895 0.5303 0.069 Uiso 0.180(4) 1 calc R U P A 2
H53F H 0.5876 0.3181 0.4787 0.069 Uiso 0.180(4) 1 calc R U P A 2
C54A C 0.6679(12) 0.4281(9) 0.5922(12) 0.072(6) Uani 0.180(4) 1 d D U P A 2
H54D H 0.6346 0.4790 0.5732 0.087 Uiso 0.180(4) 1 calc R U P A 2
H54E H 0.7186 0.4096 0.5502 0.087 Uiso 0.180(4) 1 calc R U P A 2
H54F H 0.7045 0.4380 0.6452 0.087 Uiso 0.180(4) 1 calc R U P A 2
C32 C 0.67305(16) 0.10959(12) 0.53282(12) 0.0237(4) Uani 1 1 d . . . . .
H32 H 0.5975 0.1165 0.5225 0.028 Uiso 1 1 calc R U . . .
C33 C 0.71985(18) 0.03146(13) 0.49135(14) 0.0307(4) Uani 1 1 d . . . . .
C34 C 0.6870(2) 0.03131(16) 0.39678(15) 0.0423(6) Uani 1 1 d . . . . .
H34A H 0.6103 0.0360 0.3923 0.051 Uiso 1 1 calc R U . . .
H34B H 0.7101 -0.0200 0.3707 0.051 Uiso 1 1 calc R U . . .
H34C H 0.7201 0.0778 0.3683 0.051 Uiso 1 1 calc R U . . .
C35 C 0.84157(19) 0.02509(15) 0.49737(15) 0.0369(5) Uani 1 1 d . . . . .
H35A H 0.8734 0.0744 0.4733 0.044 Uiso 1 1 calc R U . . .
H35B H 0.8655 -0.0233 0.4665 0.044 Uiso 1 1 calc R U . . .
H35C H 0.8625 0.0202 0.5561 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6688(2) -0.04350(15) 0.53570(19) 0.0475(7) Uani 1 1 d . . . . .
H36A H 0.6902 -0.0443 0.5946 0.057 Uiso 1 1 calc R U . . .
H36B H 0.6920 -0.0942 0.5085 0.057 Uiso 1 1 calc R U . . .
H36C H 0.5920 -0.0393 0.5320 0.057 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 C11 1.8882(19) . ?
Ge1 C31 1.927(2) . ?
Ge1 C21 1.9423(18) . ?
Ge1 Cl1 2.3400(5) . ?
Cl1 Al1 2.4314(7) . ?
C11 C12 1.187(3) . ?
C12 C13 1.482(3) . ?
C13 C15 1.500(4) . ?
C13 C16 1.514(5) . ?
C13 C14 1.546(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C22 1.407(2) . ?
C21 C26 1.408(3) . ?
C22 C23 1.397(3) . ?
C22 C221 1.507(3) . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9600 . ?
C24 C25 1.389(3) . ?
C24 C241 1.496(3) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9600 . ?
C26 C261 1.506(3) . ?
C261 H26A 0.9600 . ?
C261 H26B 0.9600 . ?
C261 H26C 0.9600 . ?
C31 C32 1.336(3) . ?
C31 Al1 2.0069(19) . ?
Al1 C41 1.994(2) . ?
Al1 C51 1.999(2) . ?
C41 C43 1.525(3) . ?
C41 C42 1.525(3) . ?
C41 C44 1.534(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 C54A 1.413(14) . ?
C51 C54 1.502(4) . ?
C51 C52 1.541(4) . ?
C51 C53 1.549(4) . ?
C51 C52A 1.568(12) . ?
C51 C53A 1.581(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C32 C33 1.523(3) . ?
C32 H32 0.9600 . ?
C33 C35 1.522(3) . ?
C33 C36 1.524(3) . ?
C33 C34 1.537(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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 C31 112.84(8) . . ?
C11 Ge1 C21 115.18(8) . . ?
C31 Ge1 C21 127.16(8) . . ?
C11 Ge1 Cl1 98.87(6) . . ?
C31 Ge1 Cl1 89.65(5) . . ?
C21 Ge1 Cl1 103.32(5) . . ?
Ge1 Cl1 Al1 80.914(19) . . ?
C12 C11 Ge1 170.7(2) . . ?
C11 C12 C13 177.3(2) . . ?
C12 C13 C15 108.0(2) . . ?
C12 C13 C16 109.1(2) . . ?
C15 C13 C16 115.3(4) . . ?
C12 C13 C14 109.3(3) . . ?
C15 C13 C14 107.2(3) . . ?
C16 C13 C14 107.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C26 119.43(18) . . ?
C22 C21 Ge1 118.73(14) . . ?
C26 C21 Ge1 121.84(13) . . ?
C23 C22 C21 118.82(19) . . ?
C23 C22 C221 117.63(18) . . ?
C21 C22 C221 123.54(18) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 122.7(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 C241 121.1(2) . . ?
C25 C24 C241 121.1(2) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C24 C25 C26 122.25(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.07(18) . . ?
C25 C26 C261 117.08(18) . . ?
C21 C26 C261 123.84(18) . . ?
C26 C261 H26A 109.5 . . ?
C26 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C26 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C32 C31 Ge1 125.93(15) . . ?
C32 C31 Al1 128.69(16) . . ?
Ge1 C31 Al1 103.83(8) . . ?
C41 Al1 C51 119.86(10) . . ?
C41 Al1 C31 110.34(9) . . ?
C51 Al1 C31 122.82(8) . . ?
C41 Al1 Cl1 107.48(7) . . ?
C51 Al1 Cl1 103.07(7) . . ?
C31 Al1 Cl1 85.27(6) . . ?
C43 C41 C42 107.6(2) . . ?
C43 C41 C44 109.1(2) . . ?
C42 C41 C44 107.09(19) . . ?
C43 C41 Al1 113.41(16) . . ?
C42 C41 Al1 110.81(15) . . ?
C44 C41 Al1 108.57(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C52 109.4(3) . . ?
C54 C51 C53 109.0(2) . . ?
C52 C51 C53 104.6(2) . . ?
C54A C51 C52A 110.2(9) . . ?
C54A C51 C53A 114.1(10) . . ?
C52A C51 C53A 105.5(9) . . ?
C54A C51 Al1 115.9(6) . . ?
C54 C51 Al1 110.4(2) . . ?
C52 C51 Al1 111.07(16) . . ?
C53 C51 Al1 112.13(17) . . ?
C52A C51 Al1 109.5(5) . . ?
C53A C51 Al1 100.9(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 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 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C31 C32 C33 133.16(19) . . ?
C31 C32 H32 113.4 . . ?
C33 C32 H32 113.4 . . ?
C35 C33 C32 114.23(17) . . ?
C35 C33 C36 109.6(2) . . ?
C32 C33 C36 106.75(19) . . ?
C35 C33 C34 108.8(2) . . ?
C32 C33 C34 108.16(18) . . ?
C36 C33 C34 109.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?

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
C26 C21 C22 C23 -0.2(3) . . . . ?
Ge1 C21 C22 C23 179.68(16) . . . . ?
C26 C21 C22 C221 179.2(2) . . . . ?
Ge1 C21 C22 C221 -0.9(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C221 C22 C23 C24 -179.7(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C22 C23 C24 C241 -178.7(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C241 C24 C25 C26 179.1(2) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C24 C25 C26 C261 -179.3(2) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
Ge1 C21 C26 C25 -179.39(14) . . . . ?
C22 C21 C26 C261 179.43(18) . . . . ?
Ge1 C21 C26 C261 -0.5(3) . . . . ?
Ge1 C31 C32 C33 -2.4(3) . . . . ?
Al1 C31 C32 C33 -165.79(18) . . . . ?
C31 C32 C33 C35 -7.3(3) . . . . ?
C31 C32 C33 C36 114.0(3) . . . . ?
C31 C32 C33 C34 -128.6(2) . . . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.100


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428781'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H62 Al Cl F Ge'
_chemical_formula_weight         672.89

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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                   9.4442(4)
_cell_length_b                   23.5969(10)
_cell_length_c                   17.7027(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.808(2)
_cell_angle_gamma                90
_cell_volume                     3917.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.473
_cell_measurement_theta_max      28.24

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD are detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57482
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9331
_reflns_number_gt                7742
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+2.6183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9331
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_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 0.38232(2) 0.71697(2) 0.41486(2) 0.01471(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52780(5) 0.76833(2) 0.33784(2) 0.01671(9) Uani 1 1 d . . . . .
C11 C 0.5211(2) 0.67815(7) 0.48140(10) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.5924(2) 0.65513(7) 0.53285(10) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.6763(2) 0.62619(8) 0.59764(11) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.6139(3) 0.56710(10) 0.60551(14) 0.0410(6) Uani 1 1 d . . . . .
H14A H 0.5163 0.5703 0.6151 0.049 Uiso 1 1 calc R U . . .
H14B H 0.6676 0.5476 0.6471 0.049 Uiso 1 1 calc R U . . .
H14C H 0.6186 0.5462 0.5593 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8315(2) 0.62204(11) 0.58239(14) 0.0402(6) Uani 1 1 d . . . . .
H15A H 0.8374 0.6001 0.5372 0.048 Uiso 1 1 calc R U . . .
H15B H 0.8866 0.6041 0.6248 0.048 Uiso 1 1 calc R U . . .
H15C H 0.8683 0.6594 0.5756 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6655(3) 0.66082(11) 0.66980(12) 0.0453(6) Uani 1 1 d . . . . .
H16A H 0.7010 0.6984 0.6632 0.054 Uiso 1 1 calc R U . . .
H16B H 0.7210 0.6430 0.7121 0.054 Uiso 1 1 calc R U . . .
H16C H 0.5676 0.6628 0.6793 0.054 Uiso 1 1 calc R U . . .
C21 C 0.33021(19) 0.78762(7) 0.45879(10) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.2651(2) 0.79537(8) 0.52093(11) 0.0210(4) Uani 1 1 d . . . . .
H22 H 0.2589 0.8346 0.5346 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1985(2) 0.75607(8) 0.57477(10) 0.0211(4) Uani 1 1 d . . . . .
C24 C 0.2079(2) 0.69336(8) 0.55577(11) 0.0238(4) Uani 1 1 d . . . . .
H24A H 0.1672 0.6871 0.5042 0.029 Uiso 1 1 calc R U . . .
H24B H 0.1564 0.6717 0.5894 0.029 Uiso 1 1 calc R U . . .
H24C H 0.3060 0.6818 0.5618 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2802(2) 0.76648(10) 0.65403(11) 0.0311(5) Uani 1 1 d . . . . .
H25A H 0.3790 0.7573 0.6532 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2410 0.7430 0.6907 0.037 Uiso 1 1 calc R U . . .
H25C H 0.2714 0.8056 0.6676 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0424(2) 0.77395(9) 0.57524(13) 0.0299(4) Uani 1 1 d . . . . .
H26A H 0.0383 0.8134 0.5882 0.036 Uiso 1 1 calc R U . . .
H26B H -0.0001 0.7518 0.6121 0.036 Uiso 1 1 calc R U . . .
H26C H -0.0088 0.7678 0.5257 0.036 Uiso 1 1 calc R U . . .
Al1 Al 0.45106(6) 0.84559(2) 0.41469(3) 0.01986(12) Uani 1 1 d . . . . .
C01 C 0.3494(2) 0.90409(8) 0.34789(12) 0.0289(4) Uani 1 1 d . . . . .
C011 C 0.2567(3) 0.87796(11) 0.28019(14) 0.0471(6) Uani 1 1 d . . . . .
H01A H 0.1927 0.8508 0.2982 0.056 Uiso 1 1 calc R U . . .
H01B H 0.3164 0.8594 0.2476 0.056 Uiso 1 1 calc R U . . .
H01C H 0.2027 0.9072 0.2523 0.056 Uiso 1 1 calc R U . . .
C012 C 0.4481(3) 0.94831(10) 0.31807(16) 0.0477(6) Uani 1 1 d . . . . .
H01D H 0.3920 0.9757 0.2877 0.057 Uiso 1 1 calc R U . . .
H01E H 0.5121 0.9299 0.2877 0.057 Uiso 1 1 calc R U . . .
H01F H 0.5021 0.9670 0.3602 0.057 Uiso 1 1 calc R U . . .
C013 C 0.2512(3) 0.93468(10) 0.39755(15) 0.0414(6) Uani 1 1 d . . . . .
H01G H 0.2004 0.9642 0.3685 0.050 Uiso 1 1 calc R U . . .
H01H H 0.3073 0.9509 0.4410 0.050 Uiso 1 1 calc R U . . .
H01I H 0.1845 0.9081 0.4143 0.050 Uiso 1 1 calc R U . . .
C02 C 0.6261(2) 0.86615(8) 0.48407(12) 0.0270(4) Uani 1 1 d . . . . .
C021 C 0.7530(3) 0.87854(12) 0.44038(16) 0.0485(7) Uani 1 1 d . . . . .
H02A H 0.7284 0.9084 0.4043 0.058 Uiso 1 1 calc R U . . .
H02B H 0.7770 0.8450 0.4139 0.058 Uiso 1 1 calc R U . . .
H02C H 0.8333 0.8900 0.4754 0.058 Uiso 1 1 calc R U . . .
C022 C 0.5945(3) 0.91894(10) 0.52996(15) 0.0471(7) Uani 1 1 d . . . . .
H02D H 0.6754 0.9274 0.5663 0.057 Uiso 1 1 calc R U . . .
H02E H 0.5128 0.9119 0.5561 0.057 Uiso 1 1 calc R U . . .
H02F H 0.5754 0.9505 0.4961 0.057 Uiso 1 1 calc R U . . .
C023 C 0.6692(2) 0.81857(9) 0.54107(13) 0.0331(5) Uani 1 1 d . . . . .
H02G H 0.6917 0.7851 0.5141 0.040 Uiso 1 1 calc R U . . .
H02H H 0.5917 0.8107 0.5700 0.040 Uiso 1 1 calc R U . . .
H02I H 0.7512 0.8301 0.5748 0.040 Uiso 1 1 calc R U . . .
C31 C 0.28092(18) 0.66541(7) 0.34047(10) 0.0162(3) Uani 1 1 d . . . . .
C32 C 0.13111(19) 0.66723(7) 0.32140(10) 0.0180(3) Uani 1 1 d . . . . .
C321 C 0.03470(19) 0.71085(8) 0.35288(11) 0.0213(4) Uani 1 1 d . . . . .
H321 H 0.0923 0.7336 0.3895 0.026 Uiso 1 1 calc R U . . .
C322 C -0.0343(2) 0.75013(9) 0.28991(12) 0.0322(5) Uani 1 1 d . . . . .
H32A H 0.0388 0.7684 0.2655 0.039 Uiso 1 1 calc R U . . .
H32B H -0.0907 0.7782 0.3117 0.039 Uiso 1 1 calc R U . . .
H32C H -0.0941 0.7283 0.2531 0.039 Uiso 1 1 calc R U . . .
C323 C -0.0821(2) 0.68272(9) 0.39306(12) 0.0292(4) Uani 1 1 d . . . . .
H32D H -0.1459 0.6623 0.3565 0.035 Uiso 1 1 calc R U . . .
H32E H -0.1342 0.7113 0.4168 0.035 Uiso 1 1 calc R U . . .
H32F H -0.0393 0.6569 0.4311 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0666(2) 0.62678(8) 0.27075(10) 0.0212(4) Uani 1 1 d . . . . .
H33 H -0.0349 0.6281 0.2574 0.025 Uiso 1 1 calc R U . . .
C34 C 0.1440(2) 0.58473(8) 0.23898(11) 0.0219(4) Uani 1 1 d . . . . .
C341 C 0.0710(2) 0.54027(8) 0.18547(12) 0.0276(4) Uani 1 1 d . . . . .
H341 H -0.0301 0.5456 0.1837 0.033 Uiso 1 1 calc R U . . .
C342 C 0.1057(2) 0.48045(9) 0.21450(13) 0.0330(5) Uani 1 1 d . . . . .
H34A H 0.2062 0.4738 0.2160 0.040 Uiso 1 1 calc R U . . .
H34B H 0.0544 0.4535 0.1811 0.040 Uiso 1 1 calc R U . . .
H34C H 0.0782 0.4764 0.2647 0.040 Uiso 1 1 calc R U . . .
C343 C 0.1102(3) 0.54690(10) 0.10454(13) 0.0446(6) Uani 1 1 d . . . . .
H34D H 0.0822 0.5838 0.0855 0.054 Uiso 1 1 calc R U . . .
H34E H 0.0618 0.5185 0.0723 0.054 Uiso 1 1 calc R U . . .
H34F H 0.2114 0.5425 0.1049 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2910(2) 0.58452(8) 0.25736(11) 0.0219(4) Uani 1 1 d . . . . .
H35 H 0.3459 0.5560 0.2354 0.026 Uiso 1 1 calc R U . . .
C36 C 0.36184(19) 0.62408(7) 0.30645(10) 0.0178(3) Uani 1 1 d . . . . .
C361 C 0.52400(19) 0.61999(8) 0.31899(10) 0.0195(4) Uani 1 1 d . . . . .
H361 H 0.5585 0.6512 0.3507 0.023 Uiso 1 1 calc R U . . .
C362 C 0.5726(2) 0.56545(8) 0.36066(13) 0.0314(5) Uani 1 1 d . . . . .
H36A H 0.5287 0.5626 0.4067 0.038 Uiso 1 1 calc R U . . .
H36B H 0.6744 0.5660 0.3728 0.038 Uiso 1 1 calc R U . . .
H36C H 0.5454 0.5335 0.3287 0.038 Uiso 1 1 calc R U . . .
C363 C 0.5881(2) 0.62535(10) 0.24397(12) 0.0323(5) Uani 1 1 d . . . . .
H36D H 0.6902 0.6230 0.2536 0.039 Uiso 1 1 calc R U . . .
H36E H 0.5615 0.6612 0.2208 0.039 Uiso 1 1 calc R U . . .
H36F H 0.5531 0.5952 0.2104 0.039 Uiso 1 1 calc R U . . .
C100 C -0.0450(5) 0.99378(17) -0.0730(2) 0.0760(12) Uani 1 1 d . . . . .
H100 H -0.0817 0.9900 -0.1263 0.091 Uiso 0.5 1 d . U P . .
F100 F -0.0922(5) 0.9901(2) -0.1414(3) 0.0961(15) Uani 0.5 1 d . . P . .
C101 C 0.0774(5) 0.96736(16) -0.0483(3) 0.0814(12) Uani 1 1 d . . . . .
H101 H 0.1295 0.9454 -0.0814 0.098 Uiso 1 1 calc R U . . .
C102 C 0.1223(4) 0.97393(17) 0.0272(3) 0.0865(13) Uani 1 1 d . . . . .
H102 H 0.2098 0.9555 0.0491 0.104 Uiso 0.5 1 d . U P . .
F102 F 0.2320(6) 0.95018(18) 0.0472(4) 0.1145(19) Uani 0.5 1 d . . P . .


_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 C11 1.8914(18) . ?
Ge1 C21 1.9280(17) . ?
Ge1 C31 1.9577(17) . ?
Ge1 Cl1 2.3789(5) . ?
Cl1 Al1 2.4358(7) . ?
C11 C12 1.197(3) . ?
C12 C13 1.481(2) . ?
C13 C15 1.525(3) . ?
C13 C14 1.526(3) . ?
C13 C16 1.530(3) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C21 C22 1.335(3) . ?
C21 Al1 1.9986(19) . ?
C22 C23 1.518(3) . ?
C22 H22 0.9600 . ?
C23 C24 1.522(3) . ?
C23 C26 1.535(3) . ?
C23 C25 1.539(3) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9599 . ?
Al1 C01 1.989(2) . ?
Al1 C02 1.999(2) . ?
C01 C011 1.528(3) . ?
C01 C013 1.532(3) . ?
C01 C012 1.534(3) . ?
C011 H01A 0.9599 . ?
C011 H01B 0.9599 . ?
C011 H01C 0.9599 . ?
C012 H01D 0.9599 . ?
C012 H01E 0.9599 . ?
C012 H01F 0.9599 . ?
C013 H01G 0.9599 . ?
C013 H01H 0.9599 . ?
C013 H01I 0.9599 . ?
C02 C021 1.530(3) . ?
C02 C023 1.532(3) . ?
C02 C022 1.536(3) . ?
C021 H02A 0.9599 . ?
C021 H02B 0.9599 . ?
C021 H02C 0.9599 . ?
C022 H02D 0.9599 . ?
C022 H02E 0.9599 . ?
C022 H02F 0.9599 . ?
C023 H02G 0.9599 . ?
C023 H02H 0.9599 . ?
C023 H02I 0.9599 . ?
C31 C32 1.416(2) . ?
C31 C36 1.417(2) . ?
C32 C33 1.399(2) . ?
C32 C321 1.523(3) . ?
C321 C323 1.533(3) . ?
C321 C322 1.534(3) . ?
C321 H321 0.9600 . ?
C322 H32A 0.9599 . ?
C322 H32B 0.9599 . ?
C322 H32C 0.9599 . ?
C323 H32D 0.9599 . ?
C323 H32E 0.9599 . ?
C323 H32F 0.9599 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9600 . ?
C34 C35 1.388(3) . ?
C34 C341 1.523(2) . ?
C341 C342 1.525(3) . ?
C341 C343 1.530(3) . ?
C341 H341 0.9600 . ?
C342 H34A 0.9599 . ?
C342 H34B 0.9599 . ?
C342 H34C 0.9599 . ?
C343 H34D 0.9599 . ?
C343 H34E 0.9599 . ?
C343 H34F 0.9599 . ?
C35 C36 1.392(2) . ?
C35 H35 0.9600 . ?
C36 C361 1.524(2) . ?
C361 C362 1.527(3) . ?
C361 C363 1.529(3) . ?
C361 H361 0.9600 . ?
C362 H36A 0.9599 . ?
C362 H36B 0.9599 . ?
C362 H36C 0.9599 . ?
C363 H36D 0.9599 . ?
C363 H36E 0.9599 . ?
C363 H36F 0.9599 . ?
C100 F100 1.243(5) . ?
C100 C101 1.340(6) . ?
C100 C102 1.383(6) 3_575 ?
C100 H100 0.9696 . ?
F100 H100 0.2746 . ?
C101 C102 1.363(6) . ?
C101 H101 0.9600 . ?
C102 F102 1.194(6) . ?
C102 C100 1.383(6) 3_575 ?
C102 H102 0.9727 . ?
F102 H102 0.2498 . ?

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 C21 111.02(7) . . ?
C11 Ge1 C31 111.43(7) . . ?
C21 Ge1 C31 132.91(7) . . ?
C11 Ge1 Cl1 101.49(6) . . ?
C21 Ge1 Cl1 89.03(6) . . ?
C31 Ge1 Cl1 101.59(5) . . ?
Ge1 Cl1 Al1 80.267(19) . . ?
C12 C11 Ge1 168.37(17) . . ?
C11 C12 C13 178.1(2) . . ?
C12 C13 C15 109.24(17) . . ?
C12 C13 C14 108.37(16) . . ?
C15 C13 C14 110.31(18) . . ?
C12 C13 C16 108.53(17) . . ?
C15 C13 C16 110.03(19) . . ?
C14 C13 C16 110.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 Ge1 127.98(14) . . ?
C22 C21 Al1 124.64(13) . . ?
Ge1 C21 Al1 104.44(9) . . ?
C21 C22 C23 134.34(17) . . ?
C21 C22 H22 112.8 . . ?
C23 C22 H22 112.8 . . ?
C22 C23 C24 114.58(15) . . ?
C22 C23 C26 107.76(16) . . ?
C24 C23 C26 110.44(16) . . ?
C22 C23 C25 105.96(16) . . ?
C24 C23 C25 108.71(16) . . ?
C26 C23 C25 109.22(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C01 Al1 C21 116.71(8) . . ?
C01 Al1 C02 120.17(9) . . ?
C21 Al1 C02 113.28(8) . . ?
C01 Al1 Cl1 110.00(7) . . ?
C21 Al1 Cl1 85.84(5) . . ?
C02 Al1 Cl1 104.22(7) . . ?
C011 C01 C013 108.1(2) . . ?
C011 C01 C012 108.6(2) . . ?
C013 C01 C012 108.11(19) . . ?
C011 C01 Al1 112.19(14) . . ?
C013 C01 Al1 105.55(14) . . ?
C012 C01 Al1 113.98(16) . . ?
C01 C011 H01A 109.5 . . ?
C01 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C01 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01 C012 H01D 109.5 . . ?
C01 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C01 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C01 C013 H01G 109.5 . . ?
C01 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C01 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C021 C02 C023 108.08(19) . . ?
C021 C02 C022 109.0(2) . . ?
C023 C02 C022 107.40(18) . . ?
C021 C02 Al1 112.10(15) . . ?
C023 C02 Al1 111.26(13) . . ?
C022 C02 Al1 108.85(15) . . ?
C02 C021 H02A 109.5 . . ?
C02 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C02 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02 C022 H02D 109.5 . . ?
C02 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C02 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02 C023 H02G 109.5 . . ?
C02 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C02 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C32 C31 C36 119.59(15) . . ?
C32 C31 Ge1 122.47(13) . . ?
C36 C31 Ge1 117.92(12) . . ?
C33 C32 C31 118.62(16) . . ?
C33 C32 C321 117.52(16) . . ?
C31 C32 C321 123.86(16) . . ?
C32 C321 C323 111.80(16) . . ?
C32 C321 C322 111.31(16) . . ?
C323 C321 C322 109.37(16) . . ?
C32 C321 H321 108.1 . . ?
C323 C321 H321 108.1 . . ?
C322 C321 H321 108.1 . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
H32D C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C34 C33 C32 122.44(17) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 117.86(16) . . ?
C35 C34 C341 120.67(17) . . ?
C33 C34 C341 121.47(17) . . ?
C34 C341 C342 111.40(16) . . ?
C34 C341 C343 111.71(17) . . ?
C342 C341 C343 110.13(18) . . ?
C34 C341 H341 107.8 . . ?
C342 C341 H341 107.8 . . ?
C343 C341 H341 107.8 . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C34 C35 C36 122.50(17) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.93(16) . . ?
C35 C36 C361 116.66(16) . . ?
C31 C36 C361 124.40(15) . . ?
C36 C361 C362 111.32(16) . . ?
C36 C361 C363 111.28(15) . . ?
C362 C361 C363 111.21(17) . . ?
C36 C361 H361 107.6 . . ?
C362 C361 H361 107.6 . . ?
C363 C361 H361 107.6 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
H36A C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
H36D C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
F100 C100 C101 118.8(5) . . ?
F100 C100 C102 117.1(6) . 3_575 ?
C101 C100 C102 124.1(4) . 3_575 ?
F100 C100 H100 1.2 . . ?
C101 C100 H100 118.0 . . ?
C102 C100 H100 117.9 3_575 . ?
C100 F100 H100 4.4 . . ?
C100 C101 C102 115.0(4) . . ?
C100 C101 H101 122.5 . . ?
C102 C101 H101 122.5 . . ?
F102 C102 C101 113.3(6) . . ?
F102 C102 C100 125.8(6) . 3_575 ?
C101 C102 C100 120.9(4) . 3_575 ?
F102 C102 H102 6.2 . . ?
C101 C102 H102 119.4 . . ?
C100 C102 H102 119.7 3_575 . ?
C102 F102 H102 24.7 . . ?

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
C21 Ge1 C11 C12 51.0(8) . . . . ?
C31 Ge1 C11 C12 -108.1(8) . . . . ?
Cl1 Ge1 C11 C12 144.4(8) . . . . ?
Ge1 C21 C22 C23 -6.0(3) . . . . ?
Al1 C21 C22 C23 -163.44(16) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C21 C22 C23 C26 -122.5(2) . . . . ?
C21 C22 C23 C25 120.7(2) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
Ge1 C31 C32 C33 -176.55(13) . . . . ?
C36 C31 C32 C321 -178.21(16) . . . . ?
Ge1 C31 C32 C321 3.4(2) . . . . ?
C33 C32 C321 C323 56.7(2) . . . . ?
C31 C32 C321 C323 -123.29(19) . . . . ?
C33 C32 C321 C322 -66.0(2) . . . . ?
C31 C32 C321 C322 114.1(2) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C321 C32 C33 C34 -179.51(17) . . . . ?
C32 C33 C34 C35 -1.7(3) . . . . ?
C32 C33 C34 C341 178.48(18) . . . . ?
C35 C34 C341 C342 56.9(3) . . . . ?
C33 C34 C341 C342 -123.3(2) . . . . ?
C35 C34 C341 C343 -66.7(2) . . . . ?
C33 C34 C341 C343 113.1(2) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C341 C34 C35 C36 -179.50(18) . . . . ?
C34 C35 C36 C31 1.5(3) . . . . ?
C34 C35 C36 C361 -177.74(17) . . . . ?
C32 C31 C36 C35 -2.8(3) . . . . ?
Ge1 C31 C36 C35 175.66(13) . . . . ?
C32 C31 C36 C361 176.44(16) . . . . ?
Ge1 C31 C36 C361 -5.1(2) . . . . ?
C35 C36 C361 C362 -66.5(2) . . . . ?
C31 C36 C361 C362 114.28(19) . . . . ?
C35 C36 C361 C363 58.2(2) . . . . ?
C31 C36 C361 C363 -121.05(19) . . . . ?
F100 C100 C101 C102 179.5(3) . . . . ?
C102 C100 C101 C102 0.6(5) 3_575 . . . ?
C100 C101 C102 F102 -179.6(4) . . . . ?
C100 C101 C102 C100 -0.5(5) . . . 3_575 ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428782'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H42 Cl Ga Ge'
_chemical_formula_weight         532.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1387(4)
_cell_length_b                   10.6816(4)
_cell_length_c                   14.0320(5)
_cell_angle_alpha                81.2330(10)
_cell_angle_beta                 75.1770(10)
_cell_angle_gamma                89.6610(10)
_cell_volume                     1451.03(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      31.046

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23115
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9121
_reflns_number_gt                7706
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+0.2832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9121
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.76017(2) 0.11811(2) 0.34389(2) 0.02435(4) Uani 1 1 d . . . . .
Cl1 Cl 0.56941(3) 0.15056(3) 0.28779(2) 0.03002(7) Uani 1 1 d . . . . .
C11 C 0.71063(15) 0.18657(15) 0.46348(11) 0.0328(3) Uani 1 1 d . . . . .
C12 C 0.68809(15) 0.22398(13) 0.54188(10) 0.0300(3) Uani 1 1 d . . . . .
C13 C 0.66343(16) 0.27074(14) 0.63811(10) 0.0328(3) Uani 1 1 d . . . . .
C14 C 0.5476(2) 0.19333(18) 0.71517(12) 0.0477(4) Uani 1 1 d . . . . .
H14A H 0.4659 0.2005 0.6924 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5324 0.2247 0.7775 0.057 Uiso 1 1 calc R U . . .
H14C H 0.5715 0.1060 0.7241 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6234(3) 0.40910(18) 0.62330(15) 0.0616(6) Uani 1 1 d . . . . .
H15A H 0.6980 0.4593 0.5778 0.074 Uiso 1 1 calc R U . . .
H15B H 0.6019 0.4394 0.6863 0.074 Uiso 1 1 calc R U . . .
H15C H 0.5450 0.4155 0.5965 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7941(2) 0.2616(3) 0.67241(17) 0.0693(7) Uani 1 1 d . . . . .
H16A H 0.8178 0.1744 0.6834 0.083 Uiso 1 1 calc R U . . .
H16B H 0.7807 0.2960 0.7334 0.083 Uiso 1 1 calc R U . . .
H16C H 0.8666 0.3087 0.6221 0.083 Uiso 1 1 calc R U . . .
C21 C 0.87681(13) 0.20982(13) 0.22466(10) 0.0258(2) Uani 1 1 d . . . . .
C22 C 1.00964(14) 0.24010(15) 0.20505(11) 0.0324(3) Uani 1 1 d . . . . .
H22 H 1.0464 0.2854 0.1399 0.039 Uiso 1 1 calc R U . . .
C23 C 1.11360(15) 0.21656(17) 0.26608(13) 0.0408(4) Uani 1 1 d . . . . .
C24 C 1.06065(18) 0.1318(2) 0.36599(14) 0.0509(5) Uani 1 1 d . . . . .
H24A H 0.9858 0.1710 0.4064 0.061 Uiso 1 1 calc R U . . .
H24B H 1.1325 0.1194 0.3994 0.061 Uiso 1 1 calc R U . . .
H24C H 1.0303 0.0513 0.3554 0.061 Uiso 1 1 calc R U . . .
C25 C 1.23574(19) 0.1545(3) 0.20225(18) 0.0672(6) Uani 1 1 d . . . . .
H25A H 1.2063 0.0745 0.1900 0.081 Uiso 1 1 calc R U . . .
H25B H 1.3058 0.1412 0.2372 0.081 Uiso 1 1 calc R U . . .
H25C H 1.2711 0.2090 0.1398 0.081 Uiso 1 1 calc R U . . .
C26 C 1.1597(3) 0.3448(2) 0.28319(19) 0.0694(6) Uani 1 1 d . . . . .
H26A H 1.1901 0.3995 0.2203 0.083 Uiso 1 1 calc R U . . .
H26B H 1.2333 0.3337 0.3149 0.083 Uiso 1 1 calc R U . . .
H26C H 1.0847 0.3819 0.3252 0.083 Uiso 1 1 calc R U . . .
Ga1 Ga 0.75761(2) 0.26215(2) 0.13250(2) 0.02640(4) Uani 1 1 d . . . . .
C01 C 0.75572(16) 0.15522(17) 0.02787(11) 0.0383(3) Uani 1 1 d . . . . .
C011 C 0.7729(3) 0.0165(2) 0.06518(16) 0.0690(7) Uani 1 1 d . . . . .
H01A H 0.7000 -0.0122 0.1231 0.083 Uiso 1 1 calc R U . . .
H01B H 0.8587 0.0069 0.0822 0.083 Uiso 1 1 calc R U . . .
H01C H 0.7710 -0.0329 0.0138 0.083 Uiso 1 1 calc R U . . .
C012 C 0.6254(2) 0.1675(2) -0.00681(16) 0.0632(6) Uani 1 1 d . . . . .
H01D H 0.6286 0.1143 -0.0566 0.076 Uiso 1 1 calc R U . . .
H01E H 0.6169 0.2541 -0.0347 0.076 Uiso 1 1 calc R U . . .
H01F H 0.5483 0.1421 0.0489 0.076 Uiso 1 1 calc R U . . .
C013 C 0.8777(2) 0.1995(3) -0.06079(15) 0.0696(7) Uani 1 1 d . . . . .
H01G H 0.8802 0.1497 -0.1126 0.084 Uiso 1 1 calc R U . . .
H01H H 0.9606 0.1896 -0.0397 0.084 Uiso 1 1 calc R U . . .
H01I H 0.8690 0.2872 -0.0857 0.084 Uiso 1 1 calc R U . . .
C02 C 0.69841(17) 0.44108(15) 0.12650(13) 0.0407(4) Uani 1 1 d . . . . .
C021 C 0.7212(3) 0.4952(2) 0.2145(2) 0.0816(9) Uani 1 1 d . . . . .
H02A H 0.6914 0.5808 0.2118 0.098 Uiso 1 1 calc R U . . .
H02B H 0.8166 0.4942 0.2124 0.098 Uiso 1 1 calc R U . . .
H02C H 0.6701 0.4450 0.2753 0.098 Uiso 1 1 calc R U . . .
C022 C 0.5474(2) 0.44942(19) 0.12946(16) 0.0520(5) Uani 1 1 d . . . . .
H02D H 0.4940 0.4029 0.1912 0.062 Uiso 1 1 calc R U . . .
H02E H 0.5304 0.4140 0.0746 0.062 Uiso 1 1 calc R U . . .
H02F H 0.5225 0.5366 0.1244 0.062 Uiso 1 1 calc R U . . .
C023 C 0.7784(3) 0.5184(3) 0.0282(3) 0.1247(16) Uani 1 1 d . . . . .
H02G H 0.7729 0.4758 -0.0261 0.150 Uiso 1 1 calc R U . . .
H02H H 0.8722 0.5275 0.0291 0.150 Uiso 1 1 calc R U . . .
H02I H 0.7405 0.6007 0.0200 0.150 Uiso 1 1 calc R U . . .
C31 C 0.76485(13) -0.06376(13) 0.37171(10) 0.0265(2) Uani 1 1 d . . . . .
C32 C 0.68062(15) -0.13039(15) 0.45834(10) 0.0325(3) Uani 1 1 d . . . . .
H32 H 0.6223 -0.0861 0.5054 0.039 Uiso 1 1 calc R U . . .
C33 C 0.68153(17) -0.26161(16) 0.47622(12) 0.0399(3) Uani 1 1 d . . . . .
H33 H 0.6234 -0.3072 0.5353 0.048 Uiso 1 1 calc R U . . .
C34 C 0.76722(18) -0.32624(16) 0.40798(13) 0.0420(4) Uani 1 1 d . . . . .
H34 H 0.7678 -0.4162 0.4203 0.050 Uiso 1 1 calc R U . . .
C35 C 0.85194(16) -0.26028(16) 0.32191(13) 0.0394(3) Uani 1 1 d . . . . .
H35 H 0.9108 -0.3049 0.2753 0.047 Uiso 1 1 calc R U . . .
C36 C 0.85107(15) -0.12974(15) 0.30357(11) 0.0324(3) Uani 1 1 d . . . . .
H36 H 0.9094 -0.0846 0.2443 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 C11 1.8819(14) . ?
Ge1 C21 1.9128(13) . ?
Ge1 C31 1.9251(14) . ?
Ge1 Cl1 2.2734(3) . ?
Cl1 Ga1 2.6301(4) . ?
C11 C12 1.194(2) . ?
C12 C13 1.4720(19) . ?
C13 C16 1.519(2) . ?
C13 C14 1.524(2) . ?
C13 C15 1.528(2) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C21 C22 1.3350(19) . ?
C21 Ga1 2.0042(13) . ?
C22 C23 1.517(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.519(2) . ?
C23 C26 1.522(3) . ?
C23 C25 1.543(3) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9599 . ?
Ga1 C02 1.9958(16) . ?
Ga1 C01 1.9967(15) . ?
C01 C012 1.519(2) . ?
C01 C011 1.519(3) . ?
C01 C013 1.530(3) . ?
C011 H01A 0.9599 . ?
C011 H01B 0.9599 . ?
C011 H01C 0.9599 . ?
C012 H01D 0.9599 . ?
C012 H01E 0.9599 . ?
C012 H01F 0.9599 . ?
C013 H01G 0.9599 . ?
C013 H01H 0.9599 . ?
C013 H01I 0.9599 . ?
C02 C021 1.509(3) . ?
C02 C022 1.524(2) . ?
C02 C023 1.527(3) . ?
C021 H02A 0.9599 . ?
C021 H02B 0.9599 . ?
C021 H02C 0.9599 . ?
C022 H02D 0.9599 . ?
C022 H02E 0.9599 . ?
C022 H02F 0.9599 . ?
C023 H02G 0.9599 . ?
C023 H02H 0.9599 . ?
C023 H02I 0.9599 . ?
C31 C32 1.3878(19) . ?
C31 C36 1.3948(19) . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ge1 C21 121.79(6) . . ?
C11 Ge1 C31 110.46(6) . . ?
C21 Ge1 C31 120.37(6) . . ?
C11 Ge1 Cl1 101.24(5) . . ?
C21 Ge1 Cl1 93.37(4) . . ?
C31 Ge1 Cl1 103.20(4) . . ?
Ge1 Cl1 Ga1 79.049(11) . . ?
C12 C11 Ge1 174.24(14) . . ?
C11 C12 C13 178.78(16) . . ?
C12 C13 C16 108.71(14) . . ?
C12 C13 C14 110.24(12) . . ?
C16 C13 C14 110.64(15) . . ?
C12 C13 C15 108.59(13) . . ?
C16 C13 C15 109.63(17) . . ?
C14 C13 C15 109.00(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 Ge1 128.70(11) . . ?
C22 C21 Ga1 125.05(11) . . ?
Ge1 C21 Ga1 106.19(6) . . ?
C21 C22 C23 132.81(14) . . ?
C21 C22 H22 113.6 . . ?
C23 C22 H22 113.6 . . ?
C22 C23 C24 114.25(12) . . ?
C22 C23 C26 107.61(15) . . ?
C24 C23 C26 109.38(16) . . ?
C22 C23 C25 106.80(14) . . ?
C24 C23 C25 109.33(17) . . ?
C26 C23 C25 109.37(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C02 Ga1 C01 124.05(7) . . ?
C02 Ga1 C21 115.59(7) . . ?
C01 Ga1 C21 117.56(6) . . ?
C02 Ga1 Cl1 100.73(5) . . ?
C01 Ga1 Cl1 103.15(5) . . ?
C21 Ga1 Cl1 81.30(4) . . ?
C012 C01 C011 108.89(18) . . ?
C012 C01 C013 109.17(16) . . ?
C011 C01 C013 108.00(17) . . ?
C012 C01 Ga1 112.33(11) . . ?
C011 C01 Ga1 111.10(11) . . ?
C013 C01 Ga1 107.24(13) . . ?
C01 C011 H01A 109.5 . . ?
C01 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C01 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01 C012 H01D 109.5 . . ?
C01 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C01 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C01 C013 H01G 109.5 . . ?
C01 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C01 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C021 C02 C022 108.17(16) . . ?
C021 C02 C023 111.0(2) . . ?
C022 C02 C023 107.45(19) . . ?
C021 C02 Ga1 109.80(13) . . ?
C022 C02 Ga1 111.33(12) . . ?
C023 C02 Ga1 109.10(14) . . ?
C02 C021 H02A 109.5 . . ?
C02 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C02 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02 C022 H02D 109.5 . . ?
C02 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C02 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02 C023 H02G 109.5 . . ?
C02 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C02 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C32 C31 C36 119.51(13) . . ?
C32 C31 Ge1 120.44(11) . . ?
C36 C31 Ge1 120.04(10) . . ?
C33 C32 C31 120.04(14) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.01(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.18(15) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.06(15) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.22(14) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C21 C22 C23 -0.8(3) . . . . ?
Ga1 C21 C22 C23 175.97(14) . . . . ?
C21 C22 C23 C24 6.5(3) . . . . ?
C21 C22 C23 C26 -115.2(2) . . . . ?
C21 C22 C23 C25 127.5(2) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
Ge1 C31 C32 C33 177.94(11) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
Ge1 C31 C36 C35 -178.18(11) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428783'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H81 Cl Ga2 Ge'
_chemical_formula_weight         857.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2269(9)
_cell_length_b                   15.7079(15)
_cell_length_c                   16.9081(16)
_cell_angle_alpha                89.192(3)
_cell_angle_beta                 79.211(3)
_cell_angle_gamma                78.593(3)
_cell_volume                     2359.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.293
_cell_measurement_theta_max      29.655

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.849
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33665
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         30.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             13669
_reflns_number_gt                9327
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+1.4603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         13669
_refine_ls_number_parameters     605
_refine_ls_number_restraints     718
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.000
_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 0.29522(3) 0.66305(2) 0.31534(2) 0.02407(8) Uani 1 1 d . . . . .
Cl1 Cl 0.16941(8) 0.55059(5) 0.34304(4) 0.03211(16) Uani 1 1 d . . . . .
C11 C 0.1621(3) 0.76039(18) 0.37715(16) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.0491(3) 0.8210(2) 0.35974(18) 0.0318(6) Uani 1 1 d . . . . .
H12 H 0.0071 0.8628 0.4029 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0279(3) 0.8390(2) 0.28809(19) 0.0361(7) Uani 1 1 d . . . . .
C14 C -0.1977(4) 0.8479(3) 0.3200(3) 0.0571(10) Uani 1 1 d . . . . .
H14A H -0.2511 0.8613 0.2764 0.069 Uiso 1 1 calc R U . . .
H14B H -0.2309 0.8937 0.3601 0.069 Uiso 1 1 calc R U . . .
H14C H -0.2172 0.7943 0.3433 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0012(5) 0.9253(2) 0.2534(2) 0.0539(10) Uani 1 1 d . . . . .
H15A H 0.1072 0.9208 0.2341 0.065 Uiso 1 1 calc R U . . .
H15B H -0.0336 0.9701 0.2945 0.065 Uiso 1 1 calc R U . . .
H15C H -0.0516 0.9395 0.2096 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0230(4) 0.7679(2) 0.2238(2) 0.0497(9) Uani 1 1 d . . . . .
H16A H 0.1277 0.7645 0.2015 0.060 Uiso 1 1 calc R U . . .
H16B H -0.0350 0.7807 0.1820 0.060 Uiso 1 1 calc R U . . .
H16C H 0.0087 0.7134 0.2471 0.060 Uiso 1 1 calc R U . . .
Ga1 Ga 0.19604(4) 0.77607(2) 0.48889(2) 0.02977(9) Uani 1 1 d D . . . .
C01 C 0.3188(4) 0.8633(2) 0.50534(19) 0.0401(8) Uani 1 1 d . . . . .
C011 C 0.4555(6) 0.8565(4) 0.4415(3) 0.102(2) Uani 1 1 d . . . . .
H01A H 0.4268 0.8607 0.3896 0.122 Uiso 1 1 calc R U . . .
H01B H 0.5216 0.8017 0.4448 0.122 Uiso 1 1 calc R U . . .
H01C H 0.5063 0.9028 0.4487 0.122 Uiso 1 1 calc R U . . .
C012 C 0.3628(8) 0.8591(4) 0.5874(3) 0.109(2) Uani 1 1 d . . . . .
H01D H 0.4368 0.8072 0.5900 0.131 Uiso 1 1 calc R U . . .
H01E H 0.2756 0.8583 0.6283 0.131 Uiso 1 1 calc R U . . .
H01F H 0.4041 0.9090 0.5959 0.131 Uiso 1 1 calc R U . . .
C013 C 0.2186(6) 0.9521(3) 0.5016(4) 0.101(2) Uani 1 1 d . . . . .
H01G H 0.2733 0.9966 0.5086 0.121 Uiso 1 1 calc R U . . .
H01H H 0.1311 0.9577 0.5436 0.121 Uiso 1 1 calc R U . . .
H01I H 0.1880 0.9580 0.4502 0.121 Uiso 1 1 calc R U . . .
C02 C 0.0451(4) 0.7376(2) 0.57639(18) 0.0424(8) Uani 1 1 d D U . . .
C021 C 0.1168(8) 0.7000(6) 0.6465(4) 0.066(2) Uani 0.717(12) 1 d D U P A 1
H02A H 0.1683 0.7411 0.6650 0.079 Uiso 0.717(12) 1 calc R U P A 1
H02B H 0.1874 0.6471 0.6291 0.079 Uiso 0.717(12) 1 calc R U P A 1
H02C H 0.0401 0.6882 0.6895 0.079 Uiso 0.717(12) 1 calc R U P A 1
C022 C -0.0279(10) 0.6717(7) 0.5450(4) 0.077(3) Uani 0.717(12) 1 d D U P A 1
H02D H 0.0473 0.6218 0.5243 0.092 Uiso 0.717(12) 1 calc R U P A 1
H02E H -0.0782 0.6963 0.5027 0.092 Uiso 0.717(12) 1 calc R U P A 1
H02F H -0.0999 0.6546 0.5878 0.092 Uiso 0.717(12) 1 calc R U P A 1
C023 C -0.0705(8) 0.8201(5) 0.6060(5) 0.073(2) Uani 0.717(12) 1 d D U P A 1
H02G H -0.1438 0.8065 0.6501 0.088 Uiso 0.717(12) 1 calc R U P A 1
H02H H -0.1198 0.8432 0.5629 0.088 Uiso 0.717(12) 1 calc R U P A 1
H02I H -0.0205 0.8624 0.6237 0.088 Uiso 0.717(12) 1 calc R U P A 1
C02A C 0.035(2) 0.6420(8) 0.5707(12) 0.061(5) Uani 0.283(12) 1 d D U P A 2
H02J H 0.1258 0.6061 0.5816 0.074 Uiso 0.283(12) 1 calc R U P A 2
H02K H 0.0220 0.6286 0.5176 0.074 Uiso 0.283(12) 1 calc R U P A 2
H02L H -0.0494 0.6311 0.6095 0.074 Uiso 0.283(12) 1 calc R U P A 2
C02B C 0.060(3) 0.7574(15) 0.6609(6) 0.072(6) Uani 0.283(12) 1 d D U P A 2
H02M H -0.0212 0.7408 0.6982 0.086 Uiso 0.283(12) 1 calc R U P A 2
H02N H 0.0559 0.8185 0.6672 0.086 Uiso 0.283(12) 1 calc R U P A 2
H02O H 0.1541 0.7255 0.6712 0.086 Uiso 0.283(12) 1 calc R U P A 2
C02C C -0.1141(12) 0.7834(12) 0.5632(10) 0.064(6) Uani 0.283(12) 1 d D U P A 2
H02P H -0.1200 0.8451 0.5617 0.077 Uiso 0.283(12) 1 calc R U P A 2
H02Q H -0.1889 0.7701 0.6065 0.077 Uiso 0.283(12) 1 calc R U P A 2
H02R H -0.1315 0.7632 0.5131 0.077 Uiso 0.283(12) 1 calc R U P A 2
C21 C 0.3623(3) 0.62678(18) 0.20331(16) 0.0258(6) Uani 1 1 d . . . . .
C22 C 0.4400(3) 0.6644(2) 0.14343(17) 0.0328(7) Uani 1 1 d . . . . .
H22 H 0.4667 0.6308 0.0940 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4951(4) 0.7493(2) 0.13724(18) 0.0403(8) Uani 1 1 d . . . . .
C24 C 0.4231(6) 0.8042(3) 0.0734(2) 0.0622(12) Uani 1 1 d . . . . .
H24A H 0.3156 0.8164 0.0901 0.075 Uiso 1 1 calc R U . . .
H24B H 0.4499 0.7726 0.0229 0.075 Uiso 1 1 calc R U . . .
H24C H 0.4588 0.8577 0.0675 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6676(5) 0.7281(3) 0.1089(3) 0.0665(12) Uani 1 1 d . . . . .
H25A H 0.7052 0.7811 0.1038 0.080 Uiso 1 1 calc R U . . .
H25B H 0.6918 0.6979 0.0577 0.080 Uiso 1 1 calc R U . . .
H25C H 0.7130 0.6921 0.1476 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4580(4) 0.8005(2) 0.21622(19) 0.0405(8) Uani 1 1 d . . . . .
H26A H 0.3507 0.8156 0.2334 0.049 Uiso 1 1 calc R U . . .
H26B H 0.4983 0.8525 0.2090 0.049 Uiso 1 1 calc R U . . .
H26C H 0.5014 0.7659 0.2563 0.049 Uiso 1 1 calc R U . . .
Ga2 Ga 0.30751(4) 0.51064(2) 0.19229(2) 0.02943(9) Uani 1 1 d D . . . .
C03 C 0.4655(4) 0.4058(2) 0.20553(19) 0.0423(8) Uani 1 1 d D . . . .
C031 C 0.5387(5) 0.3647(3) 0.1229(2) 0.0744(14) Uani 1 1 d D . . . .
H03A H 0.5718 0.4082 0.0875 0.089 Uiso 1 1 calc R U . . .
H03B H 0.4669 0.3400 0.1011 0.089 Uiso 1 1 calc R U . . .
H03C H 0.6235 0.3198 0.1280 0.089 Uiso 1 1 calc R U . . .
C032 C 0.4002(6) 0.3390(3) 0.2593(3) 0.0788(15) Uani 1 1 d D . . . .
H03D H 0.4797 0.2916 0.2666 0.095 Uiso 1 1 calc R U . . .
H03E H 0.3284 0.3176 0.2347 0.095 Uiso 1 1 calc R U . . .
H03F H 0.3513 0.3655 0.3107 0.095 Uiso 1 1 calc R U . . .
C033 C 0.5874(5) 0.4336(3) 0.2428(3) 0.0671(12) Uani 1 1 d D . . . .
H03G H 0.6621 0.3835 0.2496 0.081 Uiso 1 1 calc R U . . .
H03H H 0.5433 0.4615 0.2942 0.081 Uiso 1 1 calc R U . . .
H03I H 0.6337 0.4734 0.2080 0.081 Uiso 1 1 calc R U . . .
C04 C 0.1451(4) 0.5011(2) 0.1306(2) 0.0447(8) Uani 1 1 d D U . . .
C041 C 0.1130(12) 0.4072(5) 0.1387(6) 0.064(3) Uani 0.496(8) 1 d D U P B 3
H04A H 0.0670 0.3987 0.1933 0.077 Uiso 0.496(8) 1 calc R U P B 3
H04B H 0.2058 0.3658 0.1245 0.077 Uiso 0.496(8) 1 calc R U P B 3
H04C H 0.0463 0.3993 0.1033 0.077 Uiso 0.496(8) 1 calc R U P B 3
C042 C 0.0034(9) 0.5638(7) 0.1524(6) 0.071(3) Uani 0.496(8) 1 d D U P B 3
H04D H -0.0670 0.5519 0.1208 0.085 Uiso 0.496(8) 1 calc R U P B 3
H04E H 0.0211 0.6215 0.1421 0.085 Uiso 0.496(8) 1 calc R U P B 3
H04F H -0.0372 0.5592 0.2085 0.085 Uiso 0.496(8) 1 calc R U P B 3
C043 C 0.2201(10) 0.5076(6) 0.0428(4) 0.058(3) Uani 0.496(8) 1 d D U P B 3
H04G H 0.1539 0.4967 0.0083 0.070 Uiso 0.496(8) 1 calc R U P B 3
H04H H 0.3124 0.4654 0.0313 0.070 Uiso 0.496(8) 1 calc R U P B 3
H04I H 0.2411 0.5648 0.0337 0.070 Uiso 0.496(8) 1 calc R U P B 3
C04A C 0.1775(13) 0.4256(7) 0.0764(8) 0.099(5) Uani 0.504(8) 1 d D U P B 4
H04J H 0.2028 0.3738 0.1058 0.119 Uiso 0.504(8) 1 calc R U P B 4
H04K H 0.2605 0.4302 0.0340 0.119 Uiso 0.504(8) 1 calc R U P B 4
H04L H 0.0904 0.4232 0.0537 0.119 Uiso 0.504(8) 1 calc R U P B 4
C04B C -0.0076(9) 0.5102(8) 0.1873(6) 0.067(3) Uani 0.504(8) 1 d D U P B 4
H04M H -0.0322 0.5657 0.2148 0.081 Uiso 0.504(8) 1 calc R U P B 4
H04N H -0.0029 0.4649 0.2259 0.081 Uiso 0.504(8) 1 calc R U P B 4
H04O H -0.0835 0.5057 0.1566 0.081 Uiso 0.504(8) 1 calc R U P B 4
C04C C 0.1195(10) 0.5852(5) 0.0772(5) 0.061(3) Uani 0.504(8) 1 d D U P B 4
H04P H 0.0418 0.5821 0.0473 0.073 Uiso 0.504(8) 1 calc R U P B 4
H04Q H 0.2113 0.5880 0.0405 0.073 Uiso 0.504(8) 1 calc R U P B 4
H04R H 0.0900 0.6362 0.1116 0.073 Uiso 0.504(8) 1 calc R U P B 4
C31 C 0.4517(3) 0.63102(18) 0.37974(17) 0.0275(6) Uani 1 1 d . . . . .
C32 C 0.4093(4) 0.6197(2) 0.46239(18) 0.0337(7) Uani 1 1 d . . . . .
H32 H 0.3050 0.6232 0.4855 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5164(4) 0.6035(2) 0.5115(2) 0.0465(9) Uani 1 1 d . . . . .
H33 H 0.4850 0.5973 0.5684 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6660(4) 0.5962(2) 0.4796(2) 0.0495(9) Uani 1 1 d . . . . .
H34 H 0.7394 0.5847 0.5139 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7109(4) 0.6056(2) 0.3982(2) 0.0467(9) Uani 1 1 d . . . . .
H35 H 0.8159 0.6003 0.3756 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6047(4) 0.6225(2) 0.3482(2) 0.0383(7) Uani 1 1 d . . . . .
H36 H 0.6374 0.6285 0.2914 0.046 Uiso 1 1 calc R U . . .
C41 C 0.498(4) 0.949(3) 0.7597(12) 0.127(8) Uani 0.380(17) 1 d D U P C 5
H41A H 0.4745 0.9014 0.7332 0.152 Uiso 0.380(17) 1 calc R U P C 5
H41B H 0.5092 0.9946 0.7218 0.152 Uiso 0.380(17) 1 calc R U P C 5
C42 C 0.638(3) 0.921(3) 0.7931(16) 0.160(10) Uani 0.380(17) 1 d D U P C 5
H42A H 0.7134 0.9531 0.7697 0.192 Uiso 0.380(17) 1 calc R U P C 5
H42B H 0.6784 0.8602 0.7815 0.192 Uiso 0.380(17) 1 calc R U P C 5
C43 C 0.596(3) 0.938(2) 0.8821(14) 0.123(7) Uani 0.380(17) 1 d D U P C 5
H43A H 0.6030 0.9956 0.8963 0.147 Uiso 0.380(17) 1 calc R U P C 5
H43B H 0.6578 0.8966 0.9108 0.147 Uiso 0.380(17) 1 calc R U P C 5
C44 C 0.433(2) 0.925(2) 0.8971(14) 0.124(8) Uani 0.380(17) 1 d D U P C 5
H44A H 0.4268 0.8655 0.8897 0.149 Uiso 0.380(17) 1 calc R U P C 5
H44B H 0.3796 0.9458 0.9498 0.149 Uiso 0.380(17) 1 calc R U P C 5
C45 C 0.377(2) 0.9816(16) 0.8317(16) 0.110(6) Uani 0.380(17) 1 d D U P C 5
H45A H 0.2807 0.9728 0.8242 0.132 Uiso 0.380(17) 1 calc R U P C 5
H45B H 0.3715 1.0420 0.8432 0.132 Uiso 0.380(17) 1 calc R U P C 5
C41A C 0.5679(15) 0.9357(12) 0.7477(7) 0.091(4) Uani 0.620(17) 1 d D U P C 6
H41C H 0.5724 0.9878 0.7178 0.109 Uiso 0.620(17) 1 calc R U P C 6
H41D H 0.5963 0.8871 0.7104 0.109 Uiso 0.620(17) 1 calc R U P C 6
C42A C 0.6732(14) 0.9267(16) 0.8071(8) 0.115(4) Uani 0.620(17) 1 d D U P C 6
H42C H 0.7623 0.8836 0.7886 0.137 Uiso 0.620(17) 1 calc R U P C 6
H42D H 0.7019 0.9809 0.8152 0.137 Uiso 0.620(17) 1 calc R U P C 6
C43A C 0.5849(17) 0.8995(13) 0.8827(9) 0.135(6) Uani 0.620(17) 1 d D U P C 6
H43C H 0.6206 0.9151 0.9292 0.161 Uiso 0.620(17) 1 calc R U P C 6
H43D H 0.5875 0.8381 0.8822 0.161 Uiso 0.620(17) 1 calc R U P C 6
C44A C 0.4268(17) 0.9516(13) 0.8801(8) 0.126(5) Uani 0.620(17) 1 d D U P C 6
H44C H 0.3514 0.9292 0.9167 0.152 Uiso 0.620(17) 1 calc R U P C 6
H44D H 0.4188 1.0119 0.8930 0.152 Uiso 0.620(17) 1 calc R U P C 6
C45A C 0.4118(14) 0.9392(12) 0.7942(8) 0.124(5) Uani 0.620(17) 1 d D U P C 6
H45C H 0.3784 0.8862 0.7871 0.149 Uiso 0.620(17) 1 calc R U P C 6
H45D H 0.3422 0.9869 0.7777 0.149 Uiso 0.620(17) 1 calc R U P C 6
C51 C 0.978(5) 0.886(4) 0.993(2) 0.146(12) Uani 0.216(8) 1 d D U P D 7
H51A H 1.0036 0.9418 0.9952 0.175 Uiso 0.216(8) 1 calc R U P D 7
H51B H 0.9457 0.8680 1.0468 0.175 Uiso 0.216(8) 1 calc R U P D 7
C52 C 1.109(4) 0.822(3) 0.951(2) 0.159(11) Uani 0.216(8) 1 d D U P D 7
H52A H 1.1227 0.7702 0.9822 0.191 Uiso 0.216(8) 1 calc R U P D 7
H52B H 1.1981 0.8457 0.9452 0.191 Uiso 0.216(8) 1 calc R U P D 7
C53 C 1.081(3) 0.800(2) 0.871(2) 0.111(9) Uani 0.216(8) 1 d D U P D 7
H53A H 1.0805 0.7396 0.8667 0.133 Uiso 0.216(8) 1 calc R U P D 7
H53B H 1.1588 0.8140 0.8294 0.133 Uiso 0.216(8) 1 calc R U P D 7
C54 C 0.929(4) 0.854(3) 0.8626(17) 0.140(10) Uani 0.216(8) 1 d D U P D 7
H54A H 0.9418 0.9008 0.8262 0.168 Uiso 0.216(8) 1 calc R U P D 7
H54B H 0.8697 0.8189 0.8426 0.168 Uiso 0.216(8) 1 calc R U P D 7
C55 C 0.855(3) 0.890(3) 0.9455(19) 0.146(10) Uani 0.216(8) 1 d D U P D 7
H55A H 0.8022 0.9484 0.9429 0.175 Uiso 0.216(8) 1 calc R U P D 7
H55B H 0.7843 0.8552 0.9702 0.175 Uiso 0.216(8) 1 calc R U P D 7
C51A C 0.9844(14) 0.8632(6) 0.9971(5) 0.104(3) Uani 0.784(8) 1 d D U P D 8
H51C H 1.0423 0.8776 1.0348 0.125 Uiso 0.784(8) 1 calc R U P D 8
H51D H 0.8801 0.8745 1.0227 0.125 Uiso 0.784(8) 1 calc R U P D 8
C52A C 1.0342(9) 0.7713(5) 0.9718(4) 0.089(2) Uani 0.784(8) 1 d D U P D 8
H52C H 0.9702 0.7366 1.0026 0.107 Uiso 0.784(8) 1 calc R U P D 8
H52D H 1.1357 0.7501 0.9791 0.107 Uiso 0.784(8) 1 calc R U P D 8
C53A C 1.0246(11) 0.7679(6) 0.8847(5) 0.103(3) Uani 0.784(8) 1 d D U P D 8
H53C H 0.9240 0.7666 0.8780 0.123 Uiso 0.784(8) 1 calc R U P D 8
H53D H 1.0921 0.7180 0.8577 0.123 Uiso 0.784(8) 1 calc R U P D 8
C54A C 1.0710(14) 0.8517(6) 0.8533(5) 0.115(4) Uani 0.784(8) 1 d D U P D 8
H54C H 1.1786 0.8442 0.8400 0.139 Uiso 0.784(8) 1 calc R U P D 8
H54D H 1.0298 0.8700 0.8063 0.139 Uiso 0.784(8) 1 calc R U P D 8
C55A C 1.0069(12) 0.9170(5) 0.9221(4) 0.111(3) Uani 0.784(8) 1 d D U P D 8
H55C H 0.9129 0.9518 0.9144 0.133 Uiso 0.784(8) 1 calc R U P D 8
H55D H 1.0757 0.9546 0.9263 0.133 Uiso 0.784(8) 1 calc R U P D 8


_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 C21 1.936(3) . ?
Ge1 C11 1.939(3) . ?
Ge1 C31 1.951(3) . ?
Ge1 Cl1 2.2960(8) . ?
Cl1 Ga2 2.6508(8) . ?
C11 C12 1.340(4) . ?
C11 Ga1 1.998(3) . ?
C12 C13 1.512(4) . ?
C12 H12 0.9600 . ?
C13 C16 1.511(5) . ?
C13 C15 1.523(5) . ?
C13 C14 1.537(5) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
Ga1 C01 1.995(3) . ?
Ga1 C02 2.007(3) . ?
C01 C011 1.486(6) . ?
C01 C012 1.514(5) . ?
C01 C013 1.520(6) . ?
C011 H01A 0.9599 . ?
C011 H01B 0.9599 . ?
C011 H01C 0.9599 . ?
C012 H01D 0.9599 . ?
C012 H01E 0.9599 . ?
C012 H01F 0.9599 . ?
C013 H01G 0.9599 . ?
C013 H01H 0.9599 . ?
C013 H01I 0.9599 . ?
C02 C022 1.494(7) . ?
C02 C02B 1.502(10) . ?
C02 C021 1.520(7) . ?
C02 C02A 1.529(12) . ?
C02 C023 1.530(7) . ?
C02 C02C 1.557(11) . ?
C021 H02A 0.9599 . ?
C021 H02B 0.9599 . ?
C021 H02C 0.9599 . ?
C022 H02D 0.9599 . ?
C022 H02E 0.9599 . ?
C022 H02F 0.9599 . ?
C023 H02G 0.9599 . ?
C023 H02H 0.9599 . ?
C023 H02I 0.9599 . ?
C02A H02J 0.9599 . ?
C02A H02K 0.9599 . ?
C02A H02L 0.9599 . ?
C02B H02M 0.9599 . ?
C02B H02N 0.9599 . ?
C02B H02O 0.9599 . ?
C02C H02P 0.9599 . ?
C02C H02Q 0.9599 . ?
C02C H02R 0.9599 . ?
C21 C22 1.329(4) . ?
C21 Ga2 2.007(3) . ?
C22 C23 1.514(5) . ?
C22 H22 0.9600 . ?
C23 C26 1.516(4) . ?
C23 C24 1.538(5) . ?
C23 C25 1.543(5) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9599 . ?
Ga2 C04 2.008(3) . ?
Ga2 C03 2.012(3) . ?
C03 C032 1.520(5) . ?
C03 C033 1.523(5) . ?
C03 C031 1.526(5) . ?
C031 H03A 0.9599 . ?
C031 H03B 0.9599 . ?
C031 H03C 0.9599 . ?
C032 H03D 0.9599 . ?
C032 H03E 0.9599 . ?
C032 H03F 0.9599 . ?
C033 H03G 0.9599 . ?
C033 H03H 0.9599 . ?
C033 H03I 0.9599 . ?
C04 C04A 1.457(8) . ?
C04 C042 1.462(6) . ?
C04 C043 1.527(7) . ?
C04 C04B 1.531(8) . ?
C04 C041 1.561(8) . ?
C04 C04C 1.593(8) . ?
C041 H04A 0.9599 . ?
C041 H04B 0.9599 . ?
C041 H04C 0.9599 . ?
C042 H04D 0.9599 . ?
C042 H04E 0.9599 . ?
C042 H04F 0.9599 . ?
C043 H04G 0.9599 . ?
C043 H04H 0.9599 . ?
C043 H04I 0.9599 . ?
C04A H04J 0.9599 . ?
C04A H04K 0.9599 . ?
C04A H04L 0.9599 . ?
C04B H04M 0.9599 . ?
C04B H04N 0.9599 . ?
C04B H04O 0.9599 . ?
C04C H04P 0.9599 . ?
C04C H04Q 0.9599 . ?
C04C H04R 0.9599 . ?
C31 C36 1.393(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.390(4) . ?
C32 H32 0.9600 . ?
C33 C34 1.368(5) . ?
C33 H33 0.9600 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9600 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9600 . ?
C36 H36 0.9600 . ?
C41 C42 1.494(16) . ?
C41 C45 1.507(17) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C42 C43 1.496(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 C44 1.534(16) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 C45 1.509(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C41A C45A 1.497(14) . ?
C41A C42A 1.510(12) . ?
C41A H41C 0.9600 . ?
C41A H41D 0.9600 . ?
C42A C43A 1.488(13) . ?
C42A H42C 0.9600 . ?
C42A H42D 0.9600 . ?
C43A C44A 1.534(14) . ?
C43A H43C 0.9600 . ?
C43A H43D 0.9600 . ?
C44A C45A 1.503(14) . ?
C44A H44C 0.9600 . ?
C44A H44D 0.9600 . ?
C45A H45C 0.9600 . ?
C45A H45D 0.9600 . ?
C51 C52 1.479(17) . ?
C51 C55 1.496(19) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C52 C53 1.479(16) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C53 C54 1.518(17) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C54 C55 1.501(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C51A C52A 1.470(10) . ?
C51A C55A 1.519(12) . ?
C51A H51C 0.9600 . ?
C51A H51D 0.9600 . ?
C52A C53A 1.495(9) . ?
C52A H52C 0.9600 . ?
C52A H52D 0.9600 . ?
C53A C54A 1.520(10) . ?
C53A H53C 0.9600 . ?
C53A H53D 0.9600 . ?
C54A C55A 1.515(10) . ?
C54A H54C 0.9600 . ?
C54A H54D 0.9600 . ?
C55A H55C 0.9600 . ?
C55A H55D 0.9600 . ?

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
C21 Ge1 C11 137.74(12) . . ?
C21 Ge1 C31 113.18(12) . . ?
C11 Ge1 C31 102.16(11) . . ?
C21 Ge1 Cl1 92.27(9) . . ?
C11 Ge1 Cl1 103.76(9) . . ?
C31 Ge1 Cl1 100.37(9) . . ?
Ge1 Cl1 Ga2 79.20(2) . . ?
C12 C11 Ge1 132.5(2) . . ?
C12 C11 Ga1 112.0(2) . . ?
Ge1 C11 Ga1 115.58(14) . . ?
C11 C12 C13 135.0(3) . . ?
C11 C12 H12 112.5 . . ?
C13 C12 H12 112.5 . . ?
C16 C13 C12 113.3(3) . . ?
C16 C13 C15 110.4(3) . . ?
C12 C13 C15 108.2(3) . . ?
C16 C13 C14 109.2(3) . . ?
C12 C13 C14 106.9(3) . . ?
C15 C13 C14 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01 Ga1 C11 117.02(13) . . ?
C01 Ga1 C02 123.99(13) . . ?
C11 Ga1 C02 114.90(12) . . ?
C011 C01 C012 109.7(4) . . ?
C011 C01 C013 108.8(4) . . ?
C012 C01 C013 106.4(4) . . ?
C011 C01 Ga1 112.1(2) . . ?
C012 C01 Ga1 113.2(3) . . ?
C013 C01 Ga1 106.3(3) . . ?
C01 C011 H01A 109.5 . . ?
C01 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C01 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01 C012 H01D 109.5 . . ?
C01 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C01 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C01 C013 H01G 109.5 . . ?
C01 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C01 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C022 C02 C021 109.2(5) . . ?
C02B C02 C02A 108.2(9) . . ?
C022 C02 C023 111.0(5) . . ?
C021 C02 C023 108.6(4) . . ?
C02B C02 C02C 108.7(10) . . ?
C02A C02 C02C 101.2(9) . . ?
C022 C02 Ga1 111.1(3) . . ?
C02B C02 Ga1 115.4(7) . . ?
C021 C02 Ga1 111.6(3) . . ?
C02A C02 Ga1 114.9(7) . . ?
C023 C02 Ga1 105.3(3) . . ?
C02C C02 Ga1 107.2(5) . . ?
C02 C021 H02A 109.5 . . ?
C02 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C02 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02 C022 H02D 109.5 . . ?
C02 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C02 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02 C023 H02G 109.5 . . ?
C02 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C02 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C02 C02A H02J 109.5 . . ?
C02 C02A H02K 109.5 . . ?
H02J C02A H02K 109.5 . . ?
C02 C02A H02L 109.5 . . ?
H02J C02A H02L 109.5 . . ?
H02K C02A H02L 109.5 . . ?
C02 C02B H02M 109.5 . . ?
C02 C02B H02N 109.5 . . ?
H02M C02B H02N 109.5 . . ?
C02 C02B H02O 109.5 . . ?
H02M C02B H02O 109.5 . . ?
H02N C02B H02O 109.5 . . ?
C02 C02C H02P 109.5 . . ?
C02 C02C H02Q 109.5 . . ?
H02P C02C H02Q 109.5 . . ?
C02 C02C H02R 109.5 . . ?
H02P C02C H02R 109.5 . . ?
H02Q C02C H02R 109.5 . . ?
C22 C21 Ge1 129.5(2) . . ?
C22 C21 Ga2 123.5(2) . . ?
Ge1 C21 Ga2 106.76(13) . . ?
C21 C22 C23 133.1(3) . . ?
C21 C22 H22 113.4 . . ?
C23 C22 H22 113.4 . . ?
C22 C23 C26 113.3(3) . . ?
C22 C23 C24 108.1(3) . . ?
C26 C23 C24 109.4(3) . . ?
C22 C23 C25 107.8(3) . . ?
C26 C23 C25 109.0(3) . . ?
C24 C23 C25 109.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C21 Ga2 C04 119.07(13) . . ?
C21 Ga2 C03 116.29(13) . . ?
C04 Ga2 C03 120.51(15) . . ?
C21 Ga2 Cl1 80.89(8) . . ?
C04 Ga2 Cl1 106.05(10) . . ?
C03 Ga2 Cl1 102.34(9) . . ?
C032 C03 C033 108.4(3) . . ?
C032 C03 C031 109.6(3) . . ?
C033 C03 C031 108.0(3) . . ?
C032 C03 Ga2 112.0(3) . . ?
C033 C03 Ga2 109.6(2) . . ?
C031 C03 Ga2 109.2(2) . . ?
C03 C031 H03A 109.5 . . ?
C03 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
C03 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C03 C032 H03D 109.5 . . ?
C03 C032 H03E 109.5 . . ?
H03D C032 H03E 109.5 . . ?
C03 C032 H03F 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C03 C033 H03G 109.5 . . ?
C03 C033 H03H 109.5 . . ?
H03G C033 H03H 109.5 . . ?
C03 C033 H03I 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C042 C04 C043 112.4(6) . . ?
C04A C04 C04B 112.4(7) . . ?
C042 C04 C041 109.2(6) . . ?
C043 C04 C041 105.4(6) . . ?
C04A C04 C04C 107.2(7) . . ?
C04B C04 C04C 102.0(5) . . ?
C04A C04 Ga2 115.2(4) . . ?
C042 C04 Ga2 116.6(4) . . ?
C043 C04 Ga2 103.8(4) . . ?
C04B C04 Ga2 110.8(4) . . ?
C041 C04 Ga2 108.8(4) . . ?
C04C C04 Ga2 108.2(3) . . ?
C04 C041 H04A 109.5 . . ?
C04 C041 H04B 109.5 . . ?
H04A C041 H04B 109.5 . . ?
C04 C041 H04C 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C04 C042 H04D 109.5 . . ?
C04 C042 H04E 109.5 . . ?
H04D C042 H04E 109.5 . . ?
C04 C042 H04F 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C04 C043 H04G 109.5 . . ?
C04 C043 H04H 109.5 . . ?
H04G C043 H04H 109.5 . . ?
C04 C043 H04I 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 109.5 . . ?
C04 C04A H04J 109.5 . . ?
C04 C04A H04K 109.5 . . ?
H04J C04A H04K 109.5 . . ?
C04 C04A H04L 109.5 . . ?
H04J C04A H04L 109.5 . . ?
H04K C04A H04L 109.5 . . ?
C04 C04B H04M 109.5 . . ?
C04 C04B H04N 109.5 . . ?
H04M C04B H04N 109.5 . . ?
C04 C04B H04O 109.5 . . ?
H04M C04B H04O 109.5 . . ?
H04N C04B H04O 109.5 . . ?
C04 C04C H04P 109.5 . . ?
C04 C04C H04Q 109.5 . . ?
H04P C04C H04Q 109.5 . . ?
C04 C04C H04R 109.5 . . ?
H04P C04C H04R 109.5 . . ?
H04Q C04C H04R 109.5 . . ?
C36 C31 C32 117.7(3) . . ?
C36 C31 Ge1 123.3(2) . . ?
C32 C31 Ge1 119.0(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C45 104.9(13) . . ?
C42 C41 H41A 110.8 . . ?
C45 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C45 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 106.9(14) . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 C44 100.2(16) . . ?
C42 C43 H43A 111.7 . . ?
C44 C43 H43A 111.7 . . ?
C42 C43 H43B 111.7 . . ?
C44 C43 H43B 111.7 . . ?
H43A C43 H43B 109.5 . . ?
C45 C44 C43 99.1(15) . . ?
C45 C44 H44A 112.0 . . ?
C43 C44 H44A 112.0 . . ?
C45 C44 H44B 112.0 . . ?
C43 C44 H44B 112.0 . . ?
H44A C44 H44B 109.6 . . ?
C41 C45 C44 101.4(15) . . ?
C41 C45 H45A 111.5 . . ?
C44 C45 H45A 111.5 . . ?
C41 C45 H45B 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C45A C41A C42A 107.9(9) . . ?
C45A C41A H41C 110.1 . . ?
C42A C41A H41C 110.1 . . ?
C45A C41A H41D 110.1 . . ?
C42A C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
C43A C42A C41A 104.6(10) . . ?
C43A C42A H42C 110.8 . . ?
C41A C42A H42C 110.8 . . ?
C43A C42A H42D 110.8 . . ?
C41A C42A H42D 110.8 . . ?
H42C C42A H42D 108.9 . . ?
C42A C43A C44A 101.2(11) . . ?
C42A C43A H43C 111.5 . . ?
C44A C43A H43C 111.5 . . ?
C42A C43A H43D 111.5 . . ?
C44A C43A H43D 111.5 . . ?
H43C C43A H43D 109.3 . . ?
C45A C44A C43A 103.1(12) . . ?
C45A C44A H44C 111.1 . . ?
C43A C44A H44C 111.1 . . ?
C45A C44A H44D 111.1 . . ?
C43A C44A H44D 111.1 . . ?
H44C C44A H44D 109.1 . . ?
C41A C45A C44A 103.7(10) . . ?
C41A C45A H45C 111.0 . . ?
C44A C45A H45C 111.0 . . ?
C41A C45A H45D 111.0 . . ?
C44A C45A H45D 111.0 . . ?
H45C C45A H45D 109.0 . . ?
C52 C51 C55 107.0(16) . . ?
C52 C51 H51A 110.3 . . ?
C55 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C55 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 108.9(15) . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 C54 107.1(15) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 106.1(15) . . ?
C55 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C51 C55 C54 106.6(17) . . ?
C51 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C51 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C52A C51A C55A 107.5(7) . . ?
C52A C51A H51C 110.2 . . ?
C55A C51A H51C 110.2 . . ?
C52A C51A H51D 110.2 . . ?
C55A C51A H51D 110.2 . . ?
H51C C51A H51D 108.5 . . ?
C51A C52A C53A 105.8(6) . . ?
C51A C52A H52C 110.6 . . ?
C53A C52A H52C 110.6 . . ?
C51A C52A H52D 110.6 . . ?
C53A C52A H52D 110.6 . . ?
H52C C52A H52D 108.7 . . ?
C52A C53A C54A 103.0(7) . . ?
C52A C53A H53C 111.2 . . ?
C54A C53A H53C 111.2 . . ?
C52A C53A H53D 111.2 . . ?
C54A C53A H53D 111.2 . . ?
H53C C53A H53D 109.1 . . ?
C55A C54A C53A 104.6(7) . . ?
C55A C54A H54C 110.8 . . ?
C53A C54A H54C 110.8 . . ?
C55A C54A H54D 110.8 . . ?
C53A C54A H54D 110.8 . . ?
H54C C54A H54D 108.9 . . ?
C54A C55A C51A 105.3(7) . . ?
C54A C55A H55C 110.7 . . ?
C51A C55A H55C 110.7 . . ?
C54A C55A H55D 110.7 . . ?
C51A C55A H55D 110.7 . . ?
H55C C55A H55D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C11 C12 C13 2.7(6) . . . . ?
Ga1 C11 C12 C13 -177.4(3) . . . . ?
C11 C12 C13 C16 7.2(5) . . . . ?
C11 C12 C13 C15 -115.5(4) . . . . ?
C11 C12 C13 C14 127.6(4) . . . . ?
Ge1 C21 C22 C23 -4.9(5) . . . . ?
Ga2 C21 C22 C23 -179.4(3) . . . . ?
C21 C22 C23 C26 2.2(5) . . . . ?
C21 C22 C23 C24 -119.3(4) . . . . ?
C21 C22 C23 C25 122.9(4) . . . . ?
C36 C31 C32 C33 2.1(5) . . . . ?
Ge1 C31 C32 C33 -175.0(2) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
Ge1 C31 C36 C35 175.4(3) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C45 C41 C42 C43 0(4) . . . . ?
C41 C42 C43 C44 31(4) . . . . ?
C42 C43 C44 C45 -49(3) . . . . ?
C42 C41 C45 C44 -31(3) . . . . ?
C43 C44 C45 C41 49(3) . . . . ?
C45A C41A C42A C43A 16(2) . . . . ?
C41A C42A C43A C44A -37(2) . . . . ?
C42A C43A C44A C45A 45(2) . . . . ?
C42A C41A C45A C44A 12(2) . . . . ?
C43A C44A C45A C41A -35(2) . . . . ?
C55 C51 C52 C53 12(7) . . . . ?
C51 C52 C53 C54 1(6) . . . . ?
C52 C53 C54 C55 -13(5) . . . . ?
C52 C51 C55 C54 -20(6) . . . . ?
C53 C54 C55 C51 21(5) . . . . ?
C55A C51A C52A C53A -22.9(11) . . . . ?
C51A C52A C53A C54A 36.2(11) . . . . ?
C52A C53A C54A C55A -35.7(11) . . . . ?
C53A C54A C55A C51A 21.9(12) . . . . ?
C52A C51A C55A C54A 0.3(12) . . . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1428784'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H63 Al F Ge'
_chemical_formula_weight         638.45

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2946(2)
_cell_length_b                   11.2323(2)
_cell_length_c                   17.7822(3)
_cell_angle_alpha                103.3850(10)
_cell_angle_beta                 104.9040(10)
_cell_angle_gamma                94.4040(10)
_cell_volume                     1912.61(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.589
_cell_measurement_theta_max      28.265

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30166
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9462
_reflns_number_gt                8255
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+1.2107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9462
_refine_ls_number_parameters     422
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.053
_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 0.42594(2) 0.48351(2) 0.27465(2) 0.01877(6) Uani 1 1 d . . . . .
H1 H 0.359(2) 0.494(2) 0.3358(14) 0.036(6) Uiso 1 1 d . . . . .
C11 C 0.48541(19) 0.31952(18) 0.26566(10) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.53584(19) 0.22599(18) 0.26653(10) 0.0234(4) Uani 1 1 d . . . . .
C13 C 0.6058(2) 0.11743(18) 0.27551(11) 0.0274(4) Uani 1 1 d . . . . .
C14 C 0.6731(3) 0.0781(3) 0.20839(14) 0.0472(6) Uani 1 1 d . . . . .
H14A H 0.6038 0.0563 0.1561 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7183 0.0061 0.2155 0.057 Uiso 1 1 calc R U . . .
H14C H 0.7402 0.1464 0.2105 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5050(3) 0.0100(3) 0.2739(2) 0.0649(9) Uani 1 1 d . . . . .
H15A H 0.4609 0.0356 0.3166 0.078 Uiso 1 1 calc R U . . .
H15B H 0.5529 -0.0599 0.2826 0.078 Uiso 1 1 calc R U . . .
H15C H 0.4360 -0.0149 0.2214 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7145(3) 0.1558(3) 0.35667(15) 0.0610(9) Uani 1 1 d . . . . .
H16A H 0.7830 0.2208 0.3559 0.073 Uiso 1 1 calc R U . . .
H16B H 0.7578 0.0841 0.3667 0.073 Uiso 1 1 calc R U . . .
H16C H 0.6724 0.1872 0.3995 0.073 Uiso 1 1 calc R U . . .
C21 C 0.59003(18) 0.60735(16) 0.31103(9) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.6197(2) 0.70097(18) 0.38397(10) 0.0263(4) Uani 1 1 d . . . . .
C221 C 0.5259(3) 0.7155(2) 0.43837(13) 0.0432(6) Uani 1 1 d D U . . .
H221 H 0.4378 0.6757 0.4040 0.052 Uiso 1 1 calc R U . A 1
C222 C 0.5099(9) 0.8531(5) 0.4682(6) 0.049(2) Uani 0.499(13) 1 d D U P B 1
H22A H 0.4374 0.8585 0.4931 0.058 Uiso 0.499(13) 1 calc R U P B 1
H22B H 0.4894 0.8890 0.4233 0.058 Uiso 0.499(13) 1 calc R U P B 1
H22C H 0.5930 0.8970 0.5067 0.058 Uiso 0.499(13) 1 calc R U P B 1
C223 C 0.5580(7) 0.6504(7) 0.5014(4) 0.0462(17) Uani 0.499(13) 1 d D U P B 1
H22D H 0.5596 0.5648 0.4775 0.055 Uiso 0.499(13) 1 calc R U P B 1
H22E H 0.4901 0.6569 0.5298 0.055 Uiso 0.499(13) 1 calc R U P B 1
H22F H 0.6453 0.6866 0.5383 0.055 Uiso 0.499(13) 1 calc R U P B 1
C22A C 0.4648(15) 0.8304(11) 0.4455(7) 0.099(4) Uani 0.501(13) 1 d D U P B 2
H22G H 0.5335 0.8994 0.4765 0.119 Uiso 0.501(13) 1 calc R U P B 2
H22H H 0.3949 0.8256 0.4719 0.119 Uiso 0.501(13) 1 calc R U P B 2
H22I H 0.4262 0.8412 0.3927 0.119 Uiso 0.501(13) 1 calc R U P B 2
C22B C 0.6094(11) 0.7173(13) 0.5268(4) 0.079(3) Uani 0.501(13) 1 d D U P B 2
H22J H 0.6690 0.7943 0.5511 0.095 Uiso 0.501(13) 1 calc R U P B 2
H22K H 0.6620 0.6502 0.5248 0.095 Uiso 0.501(13) 1 calc R U P B 2
H22L H 0.5478 0.7083 0.5582 0.095 Uiso 0.501(13) 1 calc R U P B 2
C23 C 0.7380(2) 0.78427(18) 0.40731(10) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.7576 0.8462 0.4568 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8293(2) 0.78129(18) 0.36161(10) 0.0256(4) Uani 1 1 d . . . . .
C241 C 0.9590(2) 0.8733(2) 0.39220(12) 0.0331(4) Uani 1 1 d . . . . .
H241 H 0.9406 0.9482 0.4288 0.040 Uiso 1 1 calc R U . . .
C242 C 1.0039(3) 0.9161(2) 0.32725(14) 0.0437(5) Uani 1 1 d . . . . .
H24A H 1.0787 0.9848 0.3522 0.052 Uiso 1 1 calc R U . . .
H24B H 0.9275 0.9436 0.2932 0.052 Uiso 1 1 calc R U . . .
H24C H 1.0345 0.8475 0.2942 0.052 Uiso 1 1 calc R U . . .
C243 C 1.0724(3) 0.8232(3) 0.44245(19) 0.0634(8) Uani 1 1 d . . . . .
H24D H 1.0976 0.7525 0.4080 0.076 Uiso 1 1 calc R U . . .
H24E H 1.0420 0.7965 0.4846 0.076 Uiso 1 1 calc R U . . .
H24F H 1.1514 0.8879 0.4674 0.076 Uiso 1 1 calc R U . . .
C25 C 0.79753(19) 0.68969(18) 0.28927(10) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.8578 0.6861 0.2566 0.031 Uiso 1 1 calc R U . . .
C26 C 0.68035(18) 0.60309(17) 0.26324(9) 0.0215(3) Uani 1 1 d . . . . .
C261 C 0.65476(19) 0.50739(18) 0.18290(9) 0.0230(4) Uani 1 1 d . . . . .
H261 H 0.5661 0.4545 0.1725 0.028 Uiso 1 1 calc R U . . .
C262 C 0.6430(2) 0.5695(2) 0.11378(11) 0.0343(5) Uani 1 1 d . . . . .
H26A H 0.5703 0.6211 0.1124 0.041 Uiso 1 1 calc R U . . .
H26B H 0.6221 0.5060 0.0625 0.041 Uiso 1 1 calc R U . . .
H26C H 0.7293 0.6213 0.1221 0.041 Uiso 1 1 calc R U . . .
C263 C 0.7647(2) 0.4234(2) 0.18483(12) 0.0315(4) Uani 1 1 d . . . . .
H26D H 0.8531 0.4733 0.1958 0.038 Uiso 1 1 calc R U . . .
H26E H 0.7443 0.3622 0.1326 0.038 Uiso 1 1 calc R U . . .
H26F H 0.7672 0.3808 0.2273 0.038 Uiso 1 1 calc R U . . .
C31 C 0.29857(18) 0.43619(16) 0.16771(10) 0.0196(3) Uani 1 1 d . . . . .
Al1 Al 0.28313(5) 0.25290(5) 0.14359(3) 0.01875(11) Uani 1 1 d . . . . .
C41 C 0.1361(2) 0.18087(18) 0.18155(11) 0.0269(4) Uani 1 1 d . . . . .
C42 C 0.0039(3) 0.1905(4) 0.1201(2) 0.0791(12) Uani 1 1 d . . . . .
H42A H 0.0046 0.1466 0.0658 0.095 Uiso 1 1 calc R U . . .
H42B H -0.0030 0.2777 0.1224 0.095 Uiso 1 1 calc R U . . .
H42C H -0.0741 0.1534 0.1331 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1329(4) 0.2520(3) 0.26314(19) 0.0838(13) Uani 1 1 d . . . . .
H43A H 0.0492 0.2222 0.2738 0.101 Uiso 1 1 calc R U . . .
H43B H 0.1360 0.3401 0.2650 0.101 Uiso 1 1 calc R U . . .
H43C H 0.2116 0.2403 0.3041 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1309(4) 0.0456(3) 0.1787(2) 0.0702(10) Uani 1 1 d . . . . .
H44A H 0.2136 0.0328 0.2162 0.084 Uiso 1 1 calc R U . . .
H44B H 0.1244 -0.0020 0.1239 0.084 Uiso 1 1 calc R U . . .
H44C H 0.0514 0.0179 0.1943 0.084 Uiso 1 1 calc R U . . .
C51 C 0.32028(19) 0.16428(16) 0.04208(10) 0.0217(3) Uani 1 1 d . . . . .
C52 C 0.3178(3) 0.02474(18) 0.02926(12) 0.0367(5) Uani 1 1 d . . . . .
H52A H 0.3317 -0.0111 -0.0233 0.044 Uiso 1 1 calc R U . . .
H52B H 0.2297 -0.0126 0.0310 0.044 Uiso 1 1 calc R U . . .
H52C H 0.3904 0.0084 0.0719 0.044 Uiso 1 1 calc R U . . .
C53 C 0.2057(2) 0.1870(2) -0.02574(12) 0.0356(5) Uani 1 1 d . . . . .
H53A H 0.2185 0.1476 -0.0781 0.043 Uiso 1 1 calc R U . . .
H53B H 0.2080 0.2761 -0.0197 0.043 Uiso 1 1 calc R U . . .
H53C H 0.1178 0.1517 -0.0226 0.043 Uiso 1 1 calc R U . . .
C54 C 0.4542(2) 0.21980(19) 0.03380(11) 0.0290(4) Uani 1 1 d . . . . .
H54A H 0.5299 0.2051 0.0753 0.035 Uiso 1 1 calc R U . . .
H54B H 0.4557 0.3090 0.0404 0.035 Uiso 1 1 calc R U . . .
H54C H 0.4631 0.1810 -0.0196 0.035 Uiso 1 1 calc R U . . .
C32 C 0.22339(19) 0.50148(16) 0.12375(10) 0.0226(4) Uani 1 1 d . . . . .
H32 H 0.1691 0.4528 0.0725 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2069(2) 0.63738(17) 0.13892(11) 0.0261(4) Uani 1 1 d . . . . .
C34 C 0.2426(3) 0.6870(3) 0.07255(19) 0.0578(8) Uani 1 1 d . . . . .
H34A H 0.3384 0.6822 0.0756 0.069 Uiso 1 1 calc R U . . .
H34B H 0.2267 0.7733 0.0796 0.069 Uiso 1 1 calc R U . . .
H34C H 0.1855 0.6373 0.0198 0.069 Uiso 1 1 calc R U . . .
C35 C 0.0570(2) 0.6454(2) 0.13236(15) 0.0407(5) Uani 1 1 d . . . . .
H35A H 0.0009 0.5946 0.0797 0.049 Uiso 1 1 calc R U . . .
H35B H 0.0413 0.7316 0.1381 0.049 Uiso 1 1 calc R U . . .
H35C H 0.0325 0.6152 0.1751 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2907(3) 0.71429(19) 0.22159(15) 0.0461(6) Uani 1 1 d . . . . .
H36A H 0.2679 0.6794 0.2630 0.055 Uiso 1 1 calc R U . . .
H36B H 0.2708 0.7995 0.2292 0.055 Uiso 1 1 calc R U . . .
H36C H 0.3875 0.7138 0.2260 0.055 Uiso 1 1 calc R U . . .
C01 C 1.1198(4) 0.5098(4) 0.4841(3) 0.0850(12) Uani 1 1 d . . . . .
C02 C 0.9995(4) 0.4984(3) 0.4243(2) 0.0764(10) Uani 1 1 d . . . . .
C03 C 0.8793(4) 0.4902(3) 0.4403(2) 0.0759(11) Uani 1 1 d . . . . .
H03 H 0.7958 0.4846 0.3993 0.091 Uiso 1 1 calc R U . . .
F01 F 1.2386(5) 0.5322(7) 0.4720(4) 0.129(2) Uani 0.5 1 d . . P . .
F02 F 1.0102(6) 0.5095(5) 0.3578(2) 0.113(2) Uani 0.5 1 d . . P . .
H01A H 1.2055 0.5206 0.4722 0.136 Uiso 0.5 1 d . U P . .
H02A H 1.0009 0.4947 0.3699 0.136 Uiso 0.5 1 d . U P . .


_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 C31 1.9392(17) . ?
Ge1 C21 1.9665(18) . ?
Ge1 C11 1.9699(18) . ?
Ge1 H1 1.42(2) . ?
C11 C12 1.209(3) . ?
C11 Al1 2.5083(19) . ?
C12 C13 1.482(2) . ?
C13 C15 1.520(4) . ?
C13 C16 1.525(3) . ?
C13 C14 1.525(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C26 1.408(2) . ?
C21 C22 1.413(2) . ?
C22 C23 1.385(3) . ?
C22 C221 1.525(3) . ?
C221 C223 1.458(5) . ?
C221 C22A 1.472(7) . ?
C221 C222 1.549(5) . ?
C221 C22B 1.581(7) . ?
C221 H221 0.9600 . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C22A H22G 0.9600 . ?
C22A H22H 0.9600 . ?
C22A H22I 0.9600 . ?
C22B H22J 0.9600 . ?
C22B H22K 0.9600 . ?
C22B H22L 0.9600 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 C241 1.517(3) . ?
C241 C242 1.508(3) . ?
C241 C243 1.509(3) . ?
C241 H241 1.0000 . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C261 1.522(2) . ?
C261 C263 1.527(3) . ?
C261 C262 1.532(3) . ?
C261 H261 1.0000 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C31 C32 1.338(2) . ?
C31 Al1 1.9883(18) . ?
Al1 C51 1.9943(17) . ?
Al1 C41 1.998(2) . ?
C41 C43 1.495(3) . ?
C41 C44 1.505(3) . ?
C41 C42 1.539(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.525(3) . ?
C51 C52 1.528(3) . ?
C51 C53 1.538(3) . ?
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 . ?
C32 C33 1.518(2) . ?
C32 H32 0.9500 . ?
C33 C36 1.515(3) . ?
C33 C34 1.528(3) . ?
C33 C35 1.530(3) . ?
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 . ?
C01 F01 1.310(6) . ?
C01 C03 1.341(6) 2_766 ?
C01 C02 1.384(5) . ?
C01 H01A 0.9636 . ?
C02 F02 1.250(6) . ?
C02 C03 1.340(6) . ?
C02 H02A 0.9638 . ?
C03 C01 1.341(6) 2_766 ?
C03 H03 0.9600 . ?
F01 H01A 0.3561 . ?
F02 H02A 0.3283 . ?

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
C31 Ge1 C21 125.96(7) . . ?
C31 Ge1 C11 93.98(7) . . ?
C21 Ge1 C11 107.47(8) . . ?
C31 Ge1 H1 111.9(10) . . ?
C21 Ge1 H1 110.2(10) . . ?
C11 Ge1 H1 103.6(10) . . ?
C12 C11 Ge1 172.43(17) . . ?
C12 C11 Al1 103.23(14) . . ?
Ge1 C11 Al1 84.12(6) . . ?
C11 C12 C13 174.51(19) . . ?
C12 C13 C15 110.05(18) . . ?
C12 C13 C16 107.23(17) . . ?
C15 C13 C16 109.8(2) . . ?
C12 C13 C14 110.95(16) . . ?
C15 C13 C14 109.4(2) . . ?
C16 C13 C14 109.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C21 C22 119.00(17) . . ?
C26 C21 Ge1 119.33(12) . . ?
C22 C21 Ge1 121.67(13) . . ?
C23 C22 C21 119.15(17) . . ?
C23 C22 C221 118.05(16) . . ?
C21 C22 C221 122.80(18) . . ?
C223 C221 C22 114.0(3) . . ?
C22A C221 C22 114.7(6) . . ?
C223 C221 C222 114.8(4) . . ?
C22 C221 C222 111.0(4) . . ?
C22A C221 C22B 106.1(5) . . ?
C22 C221 C22B 109.3(3) . . ?
C223 C221 H221 105.3 . . ?
C22 C221 H221 105.3 . . ?
C222 C221 H221 105.3 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C22A H22G 109.5 . . ?
C221 C22A H22H 109.5 . . ?
H22G C22A H22H 109.5 . . ?
C221 C22A H22I 109.5 . . ?
H22G C22A H22I 109.5 . . ?
H22H C22A H22I 109.5 . . ?
C221 C22B H22J 109.5 . . ?
C221 C22B H22K 109.5 . . ?
H22J C22B H22K 109.5 . . ?
C221 C22B H22L 109.5 . . ?
H22J C22B H22L 109.5 . . ?
H22K C22B H22L 109.5 . . ?
C22 C23 C24 122.93(16) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 117.20(18) . . ?
C23 C24 C241 120.00(16) . . ?
C25 C24 C241 122.78(17) . . ?
C242 C241 C243 110.5(2) . . ?
C242 C241 C24 114.44(17) . . ?
C243 C241 C24 110.9(2) . . ?
C242 C241 H241 106.9 . . ?
C243 C241 H241 106.9 . . ?
C24 C241 H241 106.9 . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C26 C25 C24 122.20(17) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 119.51(15) . . ?
C25 C26 C261 117.96(15) . . ?
C21 C26 C261 122.53(16) . . ?
C26 C261 C263 111.61(15) . . ?
C26 C261 C262 111.08(16) . . ?
C263 C261 C262 110.57(16) . . ?
C26 C261 H261 107.8 . . ?
C263 C261 H261 107.8 . . ?
C262 C261 H261 107.8 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C32 C31 Ge1 132.07(13) . . ?
C32 C31 Al1 126.50(13) . . ?
Ge1 C31 Al1 100.81(8) . . ?
C31 Al1 C51 117.33(7) . . ?
C31 Al1 C41 111.71(8) . . ?
C51 Al1 C41 120.72(8) . . ?
C31 Al1 C11 78.00(7) . . ?
C51 Al1 C11 115.62(7) . . ?
C41 Al1 C11 105.07(7) . . ?
C43 C41 C44 109.4(2) . . ?
C43 C41 C42 107.8(3) . . ?
C44 C41 C42 105.3(3) . . ?
C43 C41 Al1 113.48(16) . . ?
C44 C41 Al1 115.91(15) . . ?
C42 C41 Al1 104.18(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C52 108.84(16) . . ?
C54 C51 C53 107.20(16) . . ?
C52 C51 C53 108.28(16) . . ?
C54 C51 Al1 112.02(12) . . ?
C52 C51 Al1 115.44(12) . . ?
C53 C51 Al1 104.62(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 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 . . ?
C31 C32 C33 133.20(16) . . ?
C31 C32 H32 113.4 . . ?
C33 C32 H32 113.4 . . ?
C36 C33 C32 113.31(15) . . ?
C36 C33 C34 111.0(2) . . ?
C32 C33 C34 108.60(16) . . ?
C36 C33 C35 108.24(18) . . ?
C32 C33 C35 107.23(17) . . ?
C34 C33 C35 108.27(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?
F01 C01 C03 116.3(4) . 2_766 ?
F01 C01 C02 122.0(5) . . ?
C03 C01 C02 121.4(4) 2_766 . ?
F01 C01 H01A 4.2 . . ?
C03 C01 H01A 118.6 2_766 . ?
C02 C01 H01A 120.0 . . ?
F02 C02 C03 122.1(4) . . ?
F02 C02 C01 116.3(5) . . ?
C03 C02 C01 121.2(4) . . ?
F02 C02 H02A 8.4 . . ?
C03 C02 H02A 118.7 . . ?
C01 C02 H02A 120.1 . . ?
C02 C03 C01 117.4(3) . 2_766 ?
C02 C03 H03 121.3 . . ?
C01 C03 H03 121.3 2_766 . ?
C01 F01 H01A 11.4 . . ?
C02 F02 H02A 25.4 . . ?

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
C26 C21 C22 C23 -1.4(3) . . . . ?
Ge1 C21 C22 C23 178.79(14) . . . . ?
C26 C21 C22 C221 178.03(18) . . . . ?
Ge1 C21 C22 C221 -1.8(3) . . . . ?
C23 C22 C221 C223 -88.1(4) . . . . ?
C21 C22 C221 C223 92.5(4) . . . . ?
C23 C22 C221 C22A 64.8(7) . . . . ?
C21 C22 C221 C22A -114.6(7) . . . . ?
C23 C22 C221 C222 43.5(5) . . . . ?
C21 C22 C221 C222 -135.9(4) . . . . ?
C23 C22 C221 C22B -54.1(6) . . . . ?
C21 C22 C221 C22B 126.5(6) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C221 C22 C23 C24 -178.63(19) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C241 -178.22(18) . . . . ?
C23 C24 C241 C242 -144.6(2) . . . . ?
C25 C24 C241 C242 37.1(3) . . . . ?
C23 C24 C241 C243 89.7(3) . . . . ?
C25 C24 C241 C243 -88.7(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C241 C24 C25 C26 177.72(18) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C24 C25 C26 C261 179.59(17) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
Ge1 C21 C26 C25 -179.21(13) . . . . ?
C22 C21 C26 C261 -178.53(16) . . . . ?
Ge1 C21 C26 C261 1.3(2) . . . . ?
C25 C26 C261 C263 63.4(2) . . . . ?
C21 C26 C261 C263 -117.09(19) . . . . ?
C25 C26 C261 C262 -60.5(2) . . . . ?
C21 C26 C261 C262 119.00(19) . . . . ?
Ge1 C31 C32 C33 0.1(3) . . . . ?
Al1 C31 C32 C33 169.35(16) . . . . ?
C31 C32 C33 C36 -1.6(3) . . . . ?
C31 C32 C33 C34 122.3(3) . . . . ?
C31 C32 C33 C35 -120.9(2) . . . . ?
F01 C01 C02 F02 0.6(7) . . . . ?
C03 C01 C02 F02 174.4(4) 2_766 . . . ?
F01 C01 C02 C03 -172.0(5) . . . . ?
C03 C01 C02 C03 1.8(7) 2_766 . . . ?
F02 C02 C03 C01 -173.9(4) . . . 2_766 ?
C01 C02 C03 C01 -1.8(6) . . . 2_766 ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.062

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_sadp-1
_database_code_depnum_ccdc_archive 'CCDC 1428785'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H84 Al2 Cl2 Ge2'
_chemical_formula_weight         979.23

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1520(3)
_cell_length_b                   11.2250(4)
_cell_length_c                   15.0549(5)
_cell_angle_alpha                109.175(2)
_cell_angle_beta                 96.345(2)
_cell_angle_gamma                100.563(2)
_cell_volume                     1411.56(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9079
_cell_measurement_theta_min      2.611
_cell_measurement_theta_max      30.057

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.220
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17869
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8159
_reflns_number_gt                6640
_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 SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.1829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8159
_refine_ls_number_parameters     305
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_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 0.17716(2) 0.17743(2) 0.31204(2) 0.02185(6) Uani 1 1 d . . . . .
C11 C 0.21946(19) 0.30654(17) 0.25277(13) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.2643(2) 0.39215(18) 0.22463(15) 0.0317(4) Uani 1 1 d D . . . .
C13 C 0.3288(2) 0.4986(2) 0.19196(19) 0.0439(5) Uani 1 1 d D . . . .
C14 C 0.2241(5) 0.4875(5) 0.1001(4) 0.0830(19) Uani 0.741(7) 1 d D U P A 1
H14A H 0.2132 0.4036 0.0521 0.100 Uiso 0.741(7) 1 calc R U P A 1
H14B H 0.2676 0.5535 0.0769 0.100 Uiso 0.741(7) 1 calc R U P A 1
H14C H 0.1267 0.4986 0.1143 0.100 Uiso 0.741(7) 1 calc R U P A 1
C15 C 0.4814(5) 0.4865(5) 0.1705(5) 0.0716(17) Uani 0.741(7) 1 d D U P A 1
H15A H 0.5478 0.4972 0.2279 0.086 Uiso 0.741(7) 1 calc R U P A 1
H15B H 0.5209 0.5521 0.1459 0.086 Uiso 0.741(7) 1 calc R U P A 1
H15C H 0.4740 0.4023 0.1237 0.086 Uiso 0.741(7) 1 calc R U P A 1
C16 C 0.3376(6) 0.6295(3) 0.2692(4) 0.0781(17) Uani 0.741(7) 1 d D U P A 1
H16A H 0.2386 0.6343 0.2833 0.094 Uiso 0.741(7) 1 calc R U P A 1
H16B H 0.3753 0.6979 0.2469 0.094 Uiso 0.741(7) 1 calc R U P A 1
H16C H 0.4043 0.6384 0.3261 0.094 Uiso 0.741(7) 1 calc R U P A 1
C14A C 0.361(2) 0.4405(11) 0.0905(10) 0.101(7) Uani 0.259(7) 1 d D U P A 2
H14D H 0.2680 0.4068 0.0453 0.121 Uiso 0.259(7) 1 calc R U P A 2
H14E H 0.4117 0.3717 0.0874 0.121 Uiso 0.259(7) 1 calc R U P A 2
H14F H 0.4250 0.5067 0.0755 0.121 Uiso 0.259(7) 1 calc R U P A 2
C15A C 0.2396(17) 0.5929(12) 0.2015(13) 0.081(5) Uani 0.259(7) 1 d D U P A 2
H15D H 0.1358 0.5497 0.1739 0.097 Uiso 0.259(7) 1 calc R U P A 2
H15E H 0.2757 0.6498 0.1690 0.097 Uiso 0.259(7) 1 calc R U P A 2
H15F H 0.2474 0.6425 0.2681 0.097 Uiso 0.259(7) 1 calc R U P A 2
C16A C 0.4850(17) 0.5610(18) 0.2563(16) 0.149(11) Uani 0.259(7) 1 d D U P A 2
H16D H 0.5284 0.6390 0.2461 0.178 Uiso 0.259(7) 1 calc R U P A 2
H16E H 0.5496 0.5016 0.2410 0.178 Uiso 0.259(7) 1 calc R U P A 2
H16F H 0.4747 0.5816 0.3221 0.178 Uiso 0.259(7) 1 calc R U P A 2
C21 C 0.1064(2) 0.27091(17) 0.42709(13) 0.0252(4) Uani 1 1 d . . . . .
C22 C -0.0470(2) 0.24917(18) 0.43163(13) 0.0286(4) Uani 1 1 d . . . . .
H22 H -0.1170 0.1828 0.3801 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0996(2) 0.3219(2) 0.50925(14) 0.0332(4) Uani 1 1 d . . . . .
H23 H -0.2047 0.3051 0.5108 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0004(2) 0.41934(19) 0.58481(14) 0.0342(4) Uani 1 1 d . . . . .
H24 H -0.0357 0.4698 0.6381 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1528(2) 0.44271(19) 0.58229(14) 0.0365(5) Uani 1 1 d . . . . .
H25 H 0.2220 0.5093 0.6341 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2053(2) 0.36920(19) 0.50421(14) 0.0320(4) Uani 1 1 d . . . . .
H26 H 0.3106 0.3862 0.5033 0.038 Uiso 1 1 calc R U . . .
C31 C 0.01156(18) 0.04829(16) 0.21512(12) 0.0218(3) Uani 1 1 d . . . . .
Al1 Al -0.03841(5) 0.09471(5) 0.10303(4) 0.01983(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15605(4) 0.10467(4) 0.02184(3) 0.02567(10) Uani 1 1 d . . . . .
C51 C -0.1799(2) 0.20402(18) 0.09149(14) 0.0308(4) Uani 1 1 d . . . . .
C52 C -0.1490(2) 0.3281(2) 0.17894(16) 0.0418(5) Uani 1 1 d . . . . .
H52A H -0.0502 0.3828 0.1827 0.063 Uiso 1 1 calc R U . . .
H52B H -0.1491 0.3062 0.2368 0.063 Uiso 1 1 calc R U . . .
H55C H -0.2279 0.3751 0.1736 0.063 Uiso 1 1 calc R U . . .
C53 C -0.3378(2) 0.1255(3) 0.0884(3) 0.0708(9) Uani 1 1 d . . . . .
H53A H -0.4119 0.1778 0.0863 0.106 Uiso 1 1 calc R U . . .
H53B H -0.3375 0.1021 0.1456 0.106 Uiso 1 1 calc R U . . .
H53C H -0.3647 0.0464 0.0312 0.106 Uiso 1 1 calc R U . . .
C54 C -0.1799(4) 0.2382(3) 0.00177(19) 0.0710(9) Uani 1 1 d . . . . .
H54A H -0.2585 0.2856 -0.0033 0.107 Uiso 1 1 calc R U . . .
H54B H -0.2003 0.1585 -0.0546 0.107 Uiso 1 1 calc R U . . .
H54C H -0.0810 0.2926 0.0054 0.107 Uiso 1 1 calc R U . . .
C32 C -0.0828(2) -0.05856(17) 0.21561(13) 0.0268(4) Uani 1 1 d D . . . .
H32 H -0.1607 -0.0958 0.1606 0.032 Uiso 1 1 calc R U . . .
C33 C -0.0948(2) -0.13389(19) 0.28264(15) 0.0341(4) Uani 1 1 d D . . . .
C34 C -0.0982(3) -0.2750(2) 0.22191(18) 0.0480(6) Uani 1 1 d D . . . .
H34A H -0.0033 -0.2784 0.1978 0.072 Uiso 1 1 calc R U . . .
H34B H -0.1831 -0.3075 0.1678 0.072 Uiso 1 1 calc R U . . .
H34C H -0.1104 -0.3291 0.2614 0.072 Uiso 1 1 calc R U . . .
C35 C -0.2443(3) -0.1305(3) 0.3186(2) 0.0581(7) Uani 1 1 d D . . . .
H35A H -0.2600 -0.1892 0.3543 0.087 Uiso 1 1 calc R U . . .
H35B H -0.3275 -0.1582 0.2639 0.087 Uiso 1 1 calc R U . . .
H35C H -0.2412 -0.0420 0.3605 0.087 Uiso 1 1 calc R U . . .
C36 C 0.0358(3) -0.0845(2) 0.36679(16) 0.0449(5) Uani 1 1 d D . . . .
H36A H 0.0414 0.0067 0.4037 0.067 Uiso 1 1 calc R U . . .
H36B H 0.1305 -0.0922 0.3432 0.067 Uiso 1 1 calc R U . . .
H36C H 0.0199 -0.1361 0.4078 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3784(2) 0.1354(2) 0.33684(14) 0.0336(4) Uani 1 1 d . . . . .
C42 C 0.4063(3) 0.1112(3) 0.43172(17) 0.0477(6) Uani 1 1 d . . . . .
H42A H 0.3305 0.0353 0.4288 0.072 Uiso 1 1 calc R U . . .
H42B H 0.3986 0.1874 0.4847 0.072 Uiso 1 1 calc R U . . .
H42C H 0.5076 0.0954 0.4419 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3840(3) 0.0159(2) 0.25259(18) 0.0478(6) Uani 1 1 d . . . . .
H43A H 0.3666 0.0330 0.1930 0.072 Uiso 1 1 calc R U . . .
H43B H 0.3055 -0.0582 0.2497 0.072 Uiso 1 1 calc R U . . .
H43C H 0.4835 -0.0038 0.2610 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5042(2) 0.2488(2) 0.34141(18) 0.0462(6) Uani 1 1 d . . . . .
H44A H 0.6024 0.2273 0.3509 0.069 Uiso 1 1 calc R U . . .
H44B H 0.5014 0.3265 0.3948 0.069 Uiso 1 1 calc R U . . .
H44C H 0.4895 0.2652 0.2814 0.069 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 C11 1.9408(19) . ?
Ge1 C21 1.9554(18) . ?
Ge1 C31 1.9605(16) . ?
Ge1 C41 2.0091(18) . ?
C11 C12 1.197(3) . ?
C12 C13 1.486(3) . ?
C13 C15A 1.433(9) . ?
C13 C15 1.488(4) . ?
C13 C16 1.527(5) . ?
C13 C16A 1.534(10) . ?
C13 C14A 1.538(10) . ?
C13 C14 1.549(5) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C14A H14D 0.9599 . ?
C14A H14E 0.9599 . ?
C14A H14F 0.9599 . ?
C15A H15D 0.9599 . ?
C15A H15E 0.9599 . ?
C15A H15F 0.9599 . ?
C16A H16D 0.9599 . ?
C16A H16E 0.9599 . ?
C16A H16F 0.9599 . ?
C21 C22 1.393(3) . ?
C21 C26 1.395(2) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.346(2) . ?
C31 Al1 1.9552(18) . ?
Al1 C51 1.9712(18) . ?
Al1 Cl1 2.2741(7) . ?
Al1 Cl1 2.3680(6) 2 ?
Cl1 Al1 2.3680(6) 2 ?
C51 C54 1.521(3) . ?
C51 C52 1.524(3) . ?
C51 C53 1.536(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H55C 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 . ?
C32 C33 1.515(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.517(3) . ?
C33 C35 1.528(3) . ?
C33 C34 1.540(3) . ?
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 . ?
C41 C43 1.528(3) . ?
C41 C44 1.529(3) . ?
C41 C42 1.543(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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 C21 102.67(8) . . ?
C11 Ge1 C31 100.56(7) . . ?
C21 Ge1 C31 111.97(7) . . ?
C11 Ge1 C41 103.49(8) . . ?
C21 Ge1 C41 114.64(8) . . ?
C31 Ge1 C41 120.23(8) . . ?
C12 C11 Ge1 170.97(16) . . ?
C11 C12 C13 176.8(2) . . ?
C15A C13 C12 113.2(5) . . ?
C12 C13 C15 109.3(2) . . ?
C12 C13 C16 109.7(3) . . ?
C15 C13 C16 110.8(3) . . ?
C15A C13 C16A 110.3(10) . . ?
C12 C13 C16A 104.3(6) . . ?
C15A C13 C14A 113.8(9) . . ?
C12 C13 C14A 109.5(4) . . ?
C16A C13 C14A 105.0(11) . . ?
C12 C13 C14 109.0(2) . . ?
C15 C13 C14 109.3(3) . . ?
C16 C13 C14 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C22 C21 C26 117.41(17) . . ?
C22 C21 Ge1 120.96(13) . . ?
C26 C21 Ge1 121.42(14) . . ?
C23 C22 C21 121.49(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.16(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.56(19) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.15(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.23(18) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 Al1 114.41(13) . . ?
C32 C31 Ge1 131.96(14) . . ?
Al1 C31 Ge1 113.25(9) . . ?
C31 Al1 C51 125.01(8) . . ?
C31 Al1 Cl1 112.31(5) . . ?
C51 Al1 Cl1 116.08(7) . . ?
C31 Al1 Cl1 105.01(5) . 2 ?
C51 Al1 Cl1 102.04(6) . 2 ?
Cl1 Al1 Cl1 87.03(2) . 2 ?
Al1 Cl1 Al1 92.97(2) . 2 ?
C54 C51 C52 109.38(19) . . ?
C54 C51 C53 109.4(2) . . ?
C52 C51 C53 106.61(19) . . ?
C54 C51 Al1 112.97(16) . . ?
C52 C51 Al1 111.99(12) . . ?
C53 C51 Al1 106.26(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H55C 109.5 . . ?
H52A C52 H55C 109.5 . . ?
H52B C52 H55C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 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 . . ?
C31 C32 C33 135.50(17) . . ?
C31 C32 H32 112.3 . . ?
C33 C32 H32 112.3 . . ?
C32 C33 C36 113.71(16) . . ?
C32 C33 C35 108.90(17) . . ?
C36 C33 C35 110.0(2) . . ?
C32 C33 C34 106.10(17) . . ?
C36 C33 C34 109.31(18) . . ?
C35 C33 C34 108.66(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 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 . . ?
C43 C41 C44 108.56(19) . . ?
C43 C41 C42 110.47(19) . . ?
C44 C41 C42 108.05(17) . . ?
C43 C41 Ge1 107.74(12) . . ?
C44 C41 Ge1 109.19(14) . . ?
C42 C41 Ge1 112.76(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C26 C21 C22 C23 0.1(3) . . . . ?
Ge1 C21 C22 C23 -174.63(15) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
Ge1 C21 C26 C25 174.49(15) . . . . ?
Al1 C31 C32 C33 179.91(18) . . . . ?
Ge1 C31 C32 C33 -7.8(3) . . . . ?
C31 C32 C33 C36 -5.3(3) . . . . ?
C31 C32 C33 C35 117.8(3) . . . . ?
C31 C32 C33 C34 -125.4(2) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
