# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ab_252m

_database_code_depnum_ccdc_archive 'CCDC 2250957'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H160 Cl2 F4 Ga2 Ge2 N4'
_chemical_formula_weight         2258.17

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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.693(5)
_cell_length_b                   15.536(2)
_cell_length_c                   20.813(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.735(4)
_cell_angle_gamma                90
_cell_volume                     11851(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9392
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      31.21

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             4752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            188073
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18092
_reflns_number_gt                14413
_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 APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 Two solvent molecules are disordered over a two-fold rotational axis. The local
 symmetry was ignored in the refinement (negative PART) and all bond lengths and
 angles of the solvent molecules were restrained to be equal (SADI). In
 addition, the atoms were restrained to lie on a commmon plane (FLAT). RIGU and
 SIMU restraints were applied to the displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+32.9717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18092
_refine_ls_number_parameters     747
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.084
_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 0.26040(2) 0.31621(2) 0.51976(2) 0.01652(5) Uani 1 1 d . . . . .
Ga1 Ga 0.37646(2) 0.44917(2) 0.56649(2) 0.01448(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37573(2) 0.44328(3) 0.67379(2) 0.02187(10) Uani 1 1 d . . . . .
N1 N 0.39490(4) 0.56408(11) 0.54979(8) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.42160(4) 0.38789(10) 0.55014(8) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.43034(5) 0.58119(13) 0.56129(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.45672(5) 0.51722(13) 0.57214(9) 0.0163(3) Uani 1 1 d . . . . .
H2 H 0.479934 0.536624 0.588329 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45343(5) 0.42803(13) 0.56226(9) 0.0155(3) Uani 1 1 d . . . . .
C4 C 0.44342(6) 0.67328(13) 0.56181(11) 0.0214(4) Uani 1 1 d . . . . .
H4A H 0.470107 0.674382 0.566902 0.032 Uiso 1 1 calc R U . . .
H4B H 0.432999 0.704111 0.597685 0.032 Uiso 1 1 calc R U . . .
H4C H 0.435658 0.701147 0.521191 0.032 Uiso 1 1 calc R U . . .
C5 C 0.48894(5) 0.37868(14) 0.56448(11) 0.0203(4) Uani 1 1 d . . . . .
H5A H 0.495588 0.362656 0.609045 0.030 Uiso 1 1 calc R U . . .
H5B H 0.508177 0.414808 0.547611 0.030 Uiso 1 1 calc R U . . .
H5C H 0.486078 0.326544 0.538207 0.030 Uiso 1 1 calc R U . . .
C6 C 0.37047(5) 0.63219(13) 0.52825(10) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.35356(5) 0.68469(13) 0.57314(10) 0.0181(4) Uani 1 1 d . . . . .
C8 C 0.32894(6) 0.74735(14) 0.54984(11) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.317002 0.782924 0.579439 0.027 Uiso 1 1 calc R U . . .
C9 C 0.32161(6) 0.75858(15) 0.48436(11) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.304733 0.801317 0.469445 0.029 Uiso 1 1 calc R U . . .
C10 C 0.33903(6) 0.70718(14) 0.44073(10) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.334087 0.715585 0.395949 0.026 Uiso 1 1 calc R U . . .
C11 C 0.36364(5) 0.64342(13) 0.46139(10) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.36151(6) 0.67762(14) 0.64567(10) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.381920 0.635622 0.653198 0.025 Uiso 1 1 calc R U . . .
C13 C 0.37373(7) 0.76419(16) 0.67469(11) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.380439 0.756630 0.720486 0.044 Uiso 1 1 calc R U . . .
H13B H 0.353708 0.805769 0.669751 0.044 Uiso 1 1 calc R U . . .
H13C H 0.394855 0.785520 0.652397 0.044 Uiso 1 1 calc R U . . .
C14 C 0.32842(6) 0.64400(17) 0.68034(11) 0.0272(5) Uani 1 1 d . . . . .
H14A H 0.334601 0.639799 0.726562 0.041 Uiso 1 1 calc R U . . .
H14B H 0.321630 0.587002 0.663524 0.041 Uiso 1 1 calc R U . . .
H14C H 0.307885 0.683714 0.673085 0.041 Uiso 1 1 calc R U . . .
C15 C 0.38316(6) 0.59135(14) 0.41175(10) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.397425 0.544952 0.434809 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40996(7) 0.64798(18) 0.37648(13) 0.0330(5) Uani 1 1 d . . . . .
H16A H 0.427510 0.673846 0.407774 0.050 Uiso 1 1 calc R U . . .
H16B H 0.396498 0.693598 0.353084 0.050 Uiso 1 1 calc R U . . .
H16C H 0.423012 0.612709 0.346020 0.050 Uiso 1 1 calc R U . . .
C17 C 0.35619(7) 0.54856(16) 0.36322(11) 0.0303(5) Uani 1 1 d . . . . .
H17A H 0.339664 0.511078 0.386068 0.045 Uiso 1 1 calc R U . . .
H17B H 0.369648 0.514241 0.332744 0.045 Uiso 1 1 calc R U . . .
H17C H 0.342005 0.592978 0.339813 0.045 Uiso 1 1 calc R U . . .
C18 C 0.42155(5) 0.29799(13) 0.53198(10) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.42662(5) 0.23354(13) 0.57887(10) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.42736(6) 0.14777(14) 0.55823(11) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.430999 0.103189 0.589117 0.029 Uiso 1 1 calc R U . . .
C21 C 0.42291(6) 0.12680(14) 0.49401(12) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.423757 0.068251 0.480991 0.032 Uiso 1 1 calc R U . . .
C22 C 0.41719(6) 0.19101(14) 0.44834(11) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.413867 0.175804 0.404233 0.028 Uiso 1 1 calc R U . . .
C23 C 0.41623(5) 0.27754(13) 0.46607(10) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.43069(6) 0.25298(14) 0.65054(10) 0.0216(4) Uani 1 1 d . . . . .
H24 H 0.432382 0.316826 0.656007 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46540(7) 0.21258(17) 0.68198(12) 0.0322(5) Uani 1 1 d . . . . .
H25A H 0.467560 0.228814 0.727501 0.048 Uiso 1 1 calc R U . . .
H25B H 0.486788 0.233407 0.660168 0.048 Uiso 1 1 calc R U . . .
H25C H 0.463984 0.149769 0.678299 0.048 Uiso 1 1 calc R U . . .
C26 C 0.39740(7) 0.22148(16) 0.68507(11) 0.0288(5) Uani 1 1 d . . . . .
H26A H 0.399588 0.238888 0.730351 0.043 Uiso 1 1 calc R U . . .
H26B H 0.395979 0.158585 0.682311 0.043 Uiso 1 1 calc R U . . .
H26C H 0.375262 0.246740 0.664720 0.043 Uiso 1 1 calc R U . . .
C27 C 0.41049(6) 0.34794(14) 0.41558(10) 0.0193(4) Uani 1 1 d . . . . .
H27 H 0.394003 0.392217 0.433496 0.023 Uiso 1 1 calc R U . . .
C28 C 0.44656(6) 0.39267(17) 0.40140(11) 0.0275(5) Uani 1 1 d . . . . .
H28A H 0.456923 0.419276 0.440866 0.041 Uiso 1 1 calc R U . . .
H28B H 0.442017 0.437114 0.368576 0.041 Uiso 1 1 calc R U . . .
H28C H 0.463750 0.350158 0.385710 0.041 Uiso 1 1 calc R U . . .
C29 C 0.39237(7) 0.31524(16) 0.35247(11) 0.0272(5) Uani 1 1 d . . . . .
H29A H 0.369997 0.283951 0.361516 0.041 Uiso 1 1 calc R U . . .
H29B H 0.409157 0.276626 0.331240 0.041 Uiso 1 1 calc R U . . .
H29C H 0.386349 0.364199 0.324228 0.041 Uiso 1 1 calc R U . . .
C30 C 0.22515(5) 0.36056(12) 0.58117(9) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.20079(5) 0.42496(13) 0.55848(9) 0.0167(4) Uani 1 1 d . . . . .
C32 C 0.16939(6) 0.44325(14) 0.59175(10) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.152770 0.485943 0.575821 0.024 Uiso 1 1 calc R U . . .
C33 C 0.16249(6) 0.39931(14) 0.64777(11) 0.0220(4) Uani 1 1 d . . . . .
H33 H 0.140475 0.409411 0.668799 0.026 Uiso 1 1 calc R U . . .
C34 C 0.18773(6) 0.34053(14) 0.67320(10) 0.0199(4) Uani 1 1 d . . . . .
H34 H 0.183524 0.313158 0.712987 0.024 Uiso 1 1 calc R U . . .
C35 C 0.21939(5) 0.32101(12) 0.64087(9) 0.0159(3) Uani 1 1 d . . . . .
C36 C 0.21012(5) 0.48024(13) 0.50246(10) 0.0178(4) Uani 1 1 d . . . . .
C37 C 0.23498(5) 0.54832(13) 0.51390(10) 0.0191(4) Uani 1 1 d . . . . .
C38 C 0.24539(6) 0.59890(14) 0.46279(11) 0.0234(4) Uani 1 1 d . . . . .
H38 H 0.262981 0.643022 0.470536 0.028 Uiso 1 1 calc R U . . .
C39 C 0.23067(6) 0.58652(15) 0.40047(11) 0.0241(4) Uani 1 1 d . . . . .
C40 C 0.20489(6) 0.52251(15) 0.39055(10) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.193727 0.515300 0.348769 0.029 Uiso 1 1 calc R U . . .
C41 C 0.19469(6) 0.46798(14) 0.44005(10) 0.0215(4) Uani 1 1 d . . . . .
C42 C 0.24949(6) 0.57063(15) 0.58082(11) 0.0248(4) Uani 1 1 d . . . . .
H42A H 0.261248 0.519913 0.600653 0.037 Uiso 1 1 calc R U . . .
H42B H 0.229312 0.589168 0.606738 0.037 Uiso 1 1 calc R U . . .
H42C H 0.267347 0.617311 0.578559 0.037 Uiso 1 1 calc R U . . .
C43 C 0.24306(8) 0.64166(18) 0.34633(12) 0.0348(6) Uani 1 1 d . . . . .
H43A H 0.267688 0.624376 0.335386 0.052 Uiso 1 1 calc R U . . .
H43B H 0.243278 0.702164 0.359657 0.052 Uiso 1 1 calc R U . . .
H43C H 0.226285 0.634390 0.308655 0.052 Uiso 1 1 calc R U . . .
C44 C 0.16841(7) 0.39616(16) 0.42450(12) 0.0314(5) Uani 1 1 d . . . . .
H44A H 0.155823 0.380266 0.463252 0.047 Uiso 1 1 calc R U . . .
H44B H 0.181766 0.346231 0.409046 0.047 Uiso 1 1 calc R U . . .
H44C H 0.150479 0.415070 0.391047 0.047 Uiso 1 1 calc R U . . .
C45 C 0.24782(5) 0.26607(13) 0.67489(9) 0.0175(4) Uani 1 1 d . . . . .
C47 C 0.27836(6) 0.30783(13) 0.70475(9) 0.0174(4) Uani 1 1 d . . . . .
C48 C 0.30447(6) 0.25948(14) 0.73967(9) 0.0199(4) Uani 1 1 d . . . . .
H48 H 0.325466 0.287521 0.758115 0.024 Uiso 1 1 calc R U . . .
C49 C 0.30055(6) 0.17105(14) 0.74820(10) 0.0230(4) Uani 1 1 d . . . . .
C50 C 0.26994(6) 0.13154(14) 0.71985(11) 0.0231(4) Uani 1 1 d . . . . .
H50 H 0.266681 0.071500 0.726052 0.028 Uiso 1 1 calc R U . . .
C51 C 0.24367(6) 0.17682(13) 0.68244(10) 0.0200(4) Uani 1 1 d . . . . .
C52 C 0.28280(6) 0.40413(13) 0.70100(10) 0.0200(4) Uani 1 1 d . . . . .
H52A H 0.301250 0.422966 0.733595 0.030 Uiso 1 1 calc R U . . .
H52B H 0.259471 0.432045 0.708788 0.030 Uiso 1 1 calc R U . . .
H52C H 0.290564 0.419979 0.658176 0.030 Uiso 1 1 calc R U . . .
C53 C 0.32882(7) 0.11967(17) 0.78657(12) 0.0328(5) Uani 1 1 d . . . . .
H53A H 0.317447 0.068034 0.803805 0.049 Uiso 1 1 calc R U . . .
H53B H 0.339007 0.154825 0.822156 0.049 Uiso 1 1 calc R U . . .
H53C H 0.348370 0.102724 0.758694 0.049 Uiso 1 1 calc R U . . .
C54 C 0.21234(6) 0.12813(15) 0.65050(12) 0.0263(4) Uani 1 1 d . . . . .
H54A H 0.199946 0.094642 0.682863 0.039 Uiso 1 1 calc R U . . .
H54B H 0.221581 0.089158 0.618019 0.039 Uiso 1 1 calc R U . . .
H54C H 0.195092 0.168859 0.629822 0.039 Uiso 1 1 calc R U . . .
C55 C 0.32839(5) 0.42008(14) 0.52617(10) 0.0198(4) Uani 1 1 d . . . . .
H55A H 0.310692 0.464600 0.538362 0.024 Uiso 1 1 calc R U . . .
H55B H 0.330115 0.422704 0.478884 0.024 Uiso 1 1 calc R U . . .
C56 C 0.31324(5) 0.33149(13) 0.54381(10) 0.0189(4) Uani 1 1 d . . . . .
H56A H 0.317053 0.322859 0.590776 0.023 Uiso 1 1 calc R U . . .
H56B H 0.327265 0.286495 0.522082 0.023 Uiso 1 1 calc R U . . .
C1_1 C 0.56014(10) 0.1262(2) 0.5677(2) 0.0627(10) Uani 1 1 d D U . . .
F1_1 F 0.55949(9) 0.14225(18) 0.63217(15) 0.0969(9) Uani 1 1 d D U . . .
C2_1 C 0.59317(9) 0.12244(18) 0.53995(19) 0.0516(8) Uani 1 1 d D U . . .
H2_1 H 0.615083 0.132060 0.565093 0.062 Uiso 1 1 calc R U . . .
C3_1 C 0.59436(9) 0.10464(19) 0.47553(19) 0.0537(8) Uani 1 1 d D U . . .
H3_1 H 0.617114 0.100715 0.455787 0.064 Uiso 1 1 calc R U . . .
C4_1 C 0.56170(11) 0.0923(2) 0.4392(2) 0.0650(10) Uani 1 1 d D U . . .
H4_1 H 0.562060 0.080268 0.394482 0.078 Uiso 1 1 calc R U . . .
C5_1 C 0.52874(10) 0.0979(2) 0.4692(2) 0.0708(11) Uani 1 1 d D U . . .
H5_1 H 0.506501 0.090346 0.444512 0.085 Uiso 1 1 calc R U . . .
C6_1 C 0.52791(10) 0.1141(2) 0.5339(2) 0.0742(12) Uani 1 1 d D U . . .
H6_1 H 0.505407 0.116711 0.554535 0.089 Uiso 1 1 calc R U . . .
C4_2 C 0.4758(3) 0.0735(6) 0.3077(5) 0.080(3) Uani 0.5 1 d D U P A -1
H4_2 H 0.456492 0.071402 0.336576 0.096 Uiso 0.5 1 calc R U P A -1
F1_2 F 0.5609(2) 0.0800(5) 0.1915(5) 0.163(4) Uani 0.5 1 d D U P A -1
C5_2 C 0.4829(5) 0.0021(7) 0.2703(10) 0.095(5) Uani 0.5 1 d D U P A -1
H5_2 H 0.467516 -0.047087 0.271515 0.114 Uiso 0.5 1 calc R U P A -1
C6_2 C 0.5125(3) 0.0027(5) 0.2311(6) 0.052(2) Uani 0.5 1 d D U P A -1
H6_2 H 0.518176 -0.046420 0.206259 0.063 Uiso 0.5 1 calc R U P A -1
C3_2 C 0.4960(3) 0.1462(5) 0.3037(5) 0.099(3) Uani 0.5 1 d D U P A -1
H3_2 H 0.489869 0.195658 0.327714 0.118 Uiso 0.5 1 calc R U P A -1
C2_2 C 0.5255(3) 0.1484(5) 0.2644(4) 0.096(3) Uani 0.5 1 d D U P A -1
H2_2 H 0.540002 0.198918 0.262201 0.115 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.5336(3) 0.0772(5) 0.2290(5) 0.083(3) Uani 0.5 1 d D U P A -1
C2_3 C 0.48735(17) 0.3876(5) 0.2448(5) 0.0356(16) Uani 0.5 1 d D U P B -2
H2_3 H 0.481288 0.328209 0.241866 0.043 Uiso 0.5 1 calc R U P B -2
C1_3 C 0.52254(18) 0.4127(4) 0.2602(5) 0.0338(14) Uani 0.5 1 d D U P B -2
F1_3 F 0.54797(11) 0.3526(3) 0.2708(2) 0.0576(10) Uani 0.5 1 d D U P B -2
C3_3 C 0.46068(15) 0.4500(4) 0.2334(3) 0.0338(12) Uani 0.5 1 d D U P B -2
H3_3 H 0.436231 0.433798 0.222221 0.041 Uiso 0.5 1 calc R U P B -2
C4_3 C 0.4702(2) 0.5358(4) 0.2386(4) 0.0385(15) Uani 0.5 1 d D U P B -2
H4_3 H 0.451956 0.578741 0.231919 0.046 Uiso 0.5 1 calc R U P B -2
C6_3 C 0.5323(2) 0.4980(4) 0.2644(4) 0.0362(15) Uani 0.5 1 d D U P B -2
H6_3 H 0.556871 0.513999 0.274636 0.043 Uiso 0.5 1 calc R U P B -2
C5_3 C 0.5058(2) 0.5600(3) 0.2535(10) 0.0387(18) Uani 0.5 1 d D U P B -2
H5_3 H 0.512104 0.619214 0.256242 0.046 Uiso 0.5 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C30 1.9848(19) . ?
Ge1 C56 1.993(2) . ?
Ge1 Ge1 2.3307(5) 7_556 ?
Ga1 N1 1.9462(17) . ?
Ga1 N2 1.9542(17) . ?
Ga1 C55 1.970(2) . ?
Ga1 Cl1 2.2366(6) . ?
N1 C1 1.338(2) . ?
N1 C6 1.444(2) . ?
N2 C3 1.338(2) . ?
N2 C18 1.447(2) . ?
C1 C2 1.398(3) . ?
C1 C4 1.509(3) . ?
C2 C3 1.405(3) . ?
C3 C5 1.510(3) . ?
C6 C7 1.407(3) . ?
C6 C11 1.413(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.528(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.394(3) . ?
C11 C15 1.518(3) . ?
C12 C13 1.533(3) . ?
C12 C14 1.533(3) . ?
C15 C17 1.532(3) . ?
C15 C16 1.533(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.413(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.522(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.524(3) . ?
C24 C26 1.527(3) . ?
C24 C25 1.538(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.536(3) . ?
C30 C31 1.408(3) . ?
C30 C35 1.411(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.501(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.387(3) . ?
C34 C35 1.403(3) . ?
C35 C45 1.499(3) . ?
C36 C41 1.405(3) . ?
C36 C37 1.409(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.508(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.381(3) . ?
C39 C43 1.503(3) . ?
C40 C41 1.399(3) . ?
C41 C44 1.500(3) . ?
C45 C51 1.405(3) . ?
C45 C47 1.413(3) . ?
C47 C48 1.394(3) . ?
C47 C52 1.507(3) . ?
C48 C49 1.394(3) . ?
C49 C50 1.387(3) . ?
C49 C53 1.507(3) . ?
C50 C51 1.399(3) . ?
C51 C54 1.504(3) . ?
C55 C56 1.535(3) . ?
C1_1 C6_1 1.360(5) . ?
C1_1 F1_1 1.366(5) . ?
C1_1 C2_1 1.368(5) . ?
C2_1 C3_1 1.372(5) . ?
C3_1 C4_1 1.399(5) . ?
C4_1 C5_1 1.390(5) . ?
C5_1 C6_1 1.372(6) . ?
C4_2 C3_2 1.355(9) . ?
C4_2 C5_2 1.387(11) . ?
F1_2 C1_2 1.299(9) . ?
C5_2 C6_2 1.391(8) . ?
C6_2 C1_2 1.395(9) . ?
C3_2 C2_2 1.389(10) . ?
C2_2 C1_2 1.370(9) . ?
C2_3 C1_3 1.372(8) . ?
C2_3 C3_3 1.390(7) . ?
C1_3 F1_3 1.331(7) . ?
C1_3 C6_3 1.375(8) . ?
C3_3 C4_3 1.381(8) . ?
C4_3 C5_3 1.383(8) . ?
C6_3 C5_3 1.378(8) . ?

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
C30 Ge1 C56 116.93(8) . . ?
C30 Ge1 Ge1 108.72(6) . 7_556 ?
C56 Ge1 Ge1 119.48(6) . 7_556 ?
N1 Ga1 N2 96.39(7) . . ?
N1 Ga1 C55 116.50(8) . . ?
N2 Ga1 C55 124.29(8) . . ?
N1 Ga1 Cl1 103.69(5) . . ?
N2 Ga1 Cl1 101.80(5) . . ?
C55 Ga1 Cl1 111.28(6) . . ?
C1 N1 C6 119.58(16) . . ?
C1 N1 Ga1 119.57(13) . . ?
C6 N1 Ga1 120.78(12) . . ?
C3 N2 C18 119.31(16) . . ?
C3 N2 Ga1 118.67(13) . . ?
C18 N2 Ga1 121.69(12) . . ?
N1 C1 C2 123.19(18) . . ?
N1 C1 C4 119.73(17) . . ?
C2 C1 C4 117.07(17) . . ?
C1 C2 C3 128.56(18) . . ?
N2 C3 C2 123.74(18) . . ?
N2 C3 C5 120.88(17) . . ?
C2 C3 C5 115.36(17) . . ?
C7 C6 C11 121.30(18) . . ?
C7 C6 N1 120.36(17) . . ?
C11 C6 N1 118.33(17) . . ?
C8 C7 C6 118.11(19) . . ?
C8 C7 C12 118.83(18) . . ?
C6 C7 C12 123.04(18) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.8(2) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C6 118.24(19) . . ?
C10 C11 C15 119.23(18) . . ?
C6 C11 C15 122.49(18) . . ?
C7 C12 C13 111.40(18) . . ?
C7 C12 C14 111.80(18) . . ?
C13 C12 C14 109.68(18) . . ?
C11 C15 C17 111.65(19) . . ?
C11 C15 C16 110.76(19) . . ?
C17 C15 C16 110.03(19) . . ?
C19 C18 C23 121.46(18) . . ?
C19 C18 N2 120.55(17) . . ?
C23 C18 N2 117.99(17) . . ?
C20 C19 C18 117.98(19) . . ?
C20 C19 C24 119.12(19) . . ?
C18 C19 C24 122.89(18) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 118.01(19) . . ?
C22 C23 C27 120.90(19) . . ?
C18 C23 C27 121.07(18) . . ?
C19 C24 C26 110.74(18) . . ?
C19 C24 C25 112.12(19) . . ?
C26 C24 C25 109.50(19) . . ?
C23 C27 C29 113.17(18) . . ?
C23 C27 C28 111.42(17) . . ?
C29 C27 C28 109.17(18) . . ?
C31 C30 C35 119.04(17) . . ?
C31 C30 Ge1 116.97(14) . . ?
C35 C30 Ge1 123.05(14) . . ?
C32 C31 C30 120.13(19) . . ?
C32 C31 C36 119.43(18) . . ?
C30 C31 C36 120.16(17) . . ?
C33 C32 C31 120.25(19) . . ?
C32 C33 C34 120.01(19) . . ?
C33 C34 C35 120.81(19) . . ?
C34 C35 C30 119.36(18) . . ?
C34 C35 C45 118.03(18) . . ?
C30 C35 C45 122.26(17) . . ?
C41 C36 C37 119.13(19) . . ?
C41 C36 C31 122.95(19) . . ?
C37 C36 C31 117.91(18) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 C42 118.6(2) . . ?
C36 C37 C42 121.72(19) . . ?
C37 C38 C39 121.7(2) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C43 121.9(2) . . ?
C38 C39 C43 120.1(2) . . ?
C39 C40 C41 122.1(2) . . ?
C40 C41 C36 119.3(2) . . ?
C40 C41 C44 118.9(2) . . ?
C36 C41 C44 121.8(2) . . ?
C51 C45 C47 119.47(19) . . ?
C51 C45 C35 122.57(18) . . ?
C47 C45 C35 117.75(18) . . ?
C48 C47 C45 119.52(19) . . ?
C48 C47 C52 119.25(18) . . ?
C45 C47 C52 121.22(18) . . ?
C49 C48 C47 121.7(2) . . ?
C50 C49 C48 117.9(2) . . ?
C50 C49 C53 120.9(2) . . ?
C48 C49 C53 121.1(2) . . ?
C49 C50 C51 122.4(2) . . ?
C50 C51 C45 118.9(2) . . ?
C50 C51 C54 118.98(19) . . ?
C45 C51 C54 122.1(2) . . ?
C56 C55 Ga1 115.52(14) . . ?
C55 C56 Ge1 113.93(14) . . ?
C6_1 C1_1 F1_1 118.6(4) . . ?
C6_1 C1_1 C2_1 122.8(4) . . ?
F1_1 C1_1 C2_1 118.6(4) . . ?
C1_1 C2_1 C3_1 119.4(3) . . ?
C2_1 C3_1 C4_1 119.3(3) . . ?
C5_1 C4_1 C3_1 119.4(4) . . ?
C6_1 C5_1 C4_1 120.8(4) . . ?
C1_1 C6_1 C5_1 118.3(4) . . ?
C3_2 C4_2 C5_2 120.9(8) . . ?
C4_2 C5_2 C6_2 119.8(9) . . ?
C5_2 C6_2 C1_2 118.4(8) . . ?
C4_2 C3_2 C2_2 120.1(7) . . ?
C1_2 C2_2 C3_2 119.5(7) . . ?
F1_2 C1_2 C2_2 119.3(8) . . ?
F1_2 C1_2 C6_2 119.5(8) . . ?
C2_2 C1_2 C6_2 121.2(7) . . ?
C1_3 C2_3 C3_3 119.2(7) . . ?
F1_3 C1_3 C2_3 118.9(6) . . ?
F1_3 C1_3 C6_3 119.2(6) . . ?
C2_3 C1_3 C6_3 121.9(6) . . ?
C4_3 C3_3 C2_3 119.2(6) . . ?
C3_3 C4_3 C5_3 120.8(6) . . ?
C1_3 C6_3 C5_3 118.9(5) . . ?
C6_3 C5_3 C4_3 119.9(5) . . ?

_refine_diff_density_max         2.901
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_ab279m_sq

_database_code_depnum_ccdc_archive 'CCDC 2250959'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_publ_section_acknowledgement    
;
We thank Dr. Alexander Gelhaar for the collection of the diffraction data
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H170 Cl2 Ga2 Ge2 N6 Si2'
_chemical_formula_weight         1916.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   27.3921(14)
_cell_length_b                   14.6446(7)
_cell_length_c                   29.8421(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.082(2)
_cell_angle_gamma                90
_cell_volume                     11012.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      79.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             4096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    2.168
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            617598
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         80.083
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23964
_reflns_number_gt                21947
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Restraints:
 The bond lengths and angles of the solvent molecule were restrained to be
 equal (SADI).
 SQUEEZE:
 The structure contains two further highly disordered n-pentane molecules.  
 The final refinement was done with a solvent free dataset from a PLATON/SQUEEZE
 run. (For details see: A.~L.~Spek, Acta Cryst. A46 (1990),194--201). The 
 molecules were included in the sum formula for completeness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+14.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23964
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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 0.79990(2) 0.82455(2) 0.28303(2) 0.02060(6) Uani 1 1 d . . . . .
Ga1 Ga 0.88252(2) 1.09911(2) 0.26073(2) 0.02106(6) Uani 1 1 d . . . . .
Cl1 Cl 0.95133(2) 1.03347(4) 0.25289(2) 0.03061(12) Uani 1 1 d . . . . .
Si1 Si 0.82514(3) 0.61573(4) 0.31119(3) 0.02990(14) Uani 1 1 d . . . . .
N1 N 0.91520(7) 1.18609(12) 0.31423(7) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.96669(10) 1.32643(16) 0.34680(9) 0.0321(5) Uani 1 1 d . . . . .
H1A H 1.003488 1.304836 0.359182 0.048 Uiso 1 1 calc R U . . .
H1B H 0.953537 1.324089 0.372946 0.048 Uiso 1 1 calc R U . . .
H1C H 0.965123 1.389448 0.335266 0.048 Uiso 1 1 calc R U . . .
C01O C 0.71269(11) 0.96715(17) 0.15400(10) 0.0367(6) Uani 1 1 d . . . . .
H01A H 0.733089 0.980585 0.134166 0.055 Uiso 1 1 calc R U . . .
H01B H 0.735780 0.972944 0.188581 0.055 Uiso 1 1 calc R U . . .
H01C H 0.683129 1.010308 0.145907 0.055 Uiso 1 1 calc R U . . .
C01P C 0.74067(11) 0.76932(19) 0.14401(10) 0.0351(5) Uani 1 1 d . . . . .
H01D H 0.725493 0.710506 0.129541 0.053 Uiso 1 1 calc R U . . .
H01E H 0.764821 0.760125 0.178046 0.053 Uiso 1 1 calc R U . . .
H01F H 0.760287 0.795757 0.125863 0.053 Uiso 1 1 calc R U . . .
Ge2 Ge 0.70265(2) 0.81016(2) 0.25026(2) 0.02030(6) Uani 1 1 d . . . . .
Ga2 Ga 0.62635(2) 0.67694(2) 0.35484(2) 0.02207(6) Uani 1 1 d . . . . .
Cl2 Cl 0.56705(2) 0.58856(4) 0.29999(2) 0.02976(11) Uani 1 1 d . . . . .
Si2 Si 0.68623(3) 0.84845(4) 0.14134(2) 0.02613(13) Uani 1 1 d . . . . .
N2 N 0.85581(8) 1.18982(12) 0.20894(7) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.93275(9) 1.26631(15) 0.30527(9) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.84559(7) 0.72431(12) 0.30307(7) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.92056(9) 1.29985(15) 0.25805(9) 0.0280(5) Uani 1 1 d . . . . .
H3 H 0.941622 1.349612 0.255584 0.034 Uiso 1 1 calc R U . . .
N4 N 0.66071(7) 0.81509(12) 0.18355(7) 0.0232(4) Uani 1 1 d . . . . .
C4 C 0.88158(9) 1.26978(15) 0.21419(9) 0.0271(5) Uani 1 1 d . . . . .
N5 N 0.58539(8) 0.75238(14) 0.38181(7) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.86660(11) 1.33354(17) 0.17133(10) 0.0363(6) Uani 1 1 d . . . . .
H5A H 0.864809 1.299411 0.142475 0.054 Uiso 1 1 calc R U . . .
H5B H 0.893319 1.381877 0.178396 0.054 Uiso 1 1 calc R U . . .
H5C H 0.831897 1.360846 0.165193 0.054 Uiso 1 1 calc R U . . .
N6 N 0.65783(8) 0.59880(13) 0.41178(7) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.92363(10) 1.16054(15) 0.36340(8) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.88011(10) 1.16646(16) 0.37751(9) 0.0302(5) Uani 1 1 d . . . . .
C8 C 0.88824(12) 1.1421(2) 0.42500(10) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.859424 1.145277 0.435103 0.048 Uiso 1 1 calc R U . . .
C9 C 0.93733(13) 1.1133(2) 0.45779(10) 0.0428(6) Uani 1 1 d . . . . .
H9 H 0.942186 1.098203 0.490229 0.051 Uiso 1 1 calc R U . . .
C10 C 0.97914(11) 1.10656(19) 0.44338(9) 0.0379(6) Uani 1 1 d . . . . .
H10 H 1.012643 1.086427 0.466176 0.045 Uiso 1 1 calc R U . . .
C11 C 0.97356(10) 1.12862(16) 0.39597(9) 0.0299(5) Uani 1 1 d . . . . .
C12 C 0.82608(10) 1.20130(17) 0.34236(10) 0.0319(5) Uani 1 1 d . . . . .
H12 H 0.820556 1.178098 0.309208 0.038 Uiso 1 1 calc R U . . .
C13 C 0.77995(11) 1.16702(19) 0.35393(11) 0.0386(6) Uani 1 1 d . . . . .
H13A H 0.746417 1.184811 0.327716 0.058 Uiso 1 1 calc R U . . .
H13B H 0.782010 1.193809 0.384718 0.058 Uiso 1 1 calc R U . . .
H13C H 0.781691 1.100326 0.356833 0.058 Uiso 1 1 calc R U . . .
C14 C 0.82525(12) 1.30620(18) 0.33976(12) 0.0413(6) Uani 1 1 d . . . . .
H14A H 0.852048 1.327193 0.327950 0.062 Uiso 1 1 calc R U . . .
H14B H 0.833087 1.331423 0.372266 0.062 Uiso 1 1 calc R U . . .
H14C H 0.790082 1.326816 0.317394 0.062 Uiso 1 1 calc R U . . .
C15 C 1.02006(10) 1.11387(17) 0.38148(9) 0.0307(5) Uani 1 1 d . . . . .
H15 H 1.010743 1.140128 0.348211 0.037 Uiso 1 1 calc R U . . .
C16 C 1.03053(11) 1.01108(18) 0.37927(10) 0.0385(6) Uani 1 1 d . . . . .
H16A H 0.997976 0.980927 0.357366 0.058 Uiso 1 1 calc R U . . .
H16B H 1.041674 0.984720 0.411961 0.058 Uiso 1 1 calc R U . . .
H16C H 1.058605 1.002130 0.367079 0.058 Uiso 1 1 calc R U . . .
C17 C 1.07100(11) 1.1609(2) 0.41654(11) 0.0412(6) Uani 1 1 d . . . . .
H17A H 1.098357 1.157439 0.403103 0.062 Uiso 1 1 calc R U . . .
H17B H 1.083641 1.130177 0.448230 0.062 Uiso 1 1 calc R U . . .
H17C H 1.063413 1.225084 0.420581 0.062 Uiso 1 1 calc R U . . .
C18 C 0.81036(9) 1.17341(15) 0.16383(8) 0.0269(5) Uani 1 1 d . . . . .
C19 C 0.81724(10) 1.12783(16) 0.12514(9) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.77275(11) 1.11686(18) 0.08151(9) 0.0353(5) Uani 1 1 d . . . . .
H20 H 0.776489 1.085853 0.055071 0.042 Uiso 1 1 calc R U . . .
C21 C 0.72372(11) 1.15004(18) 0.07608(9) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.694269 1.143264 0.045893 0.045 Uiso 1 1 calc R U . . .
C22 C 0.71744(11) 1.19331(17) 0.11475(10) 0.0358(6) Uani 1 1 d . . . . .
H22 H 0.683353 1.215137 0.110868 0.043 Uiso 1 1 calc R U . . .
C023 C 0.63175(11) 0.8479(2) 0.07902(9) 0.0384(6) Uani 1 1 d . . . . .
H02A H 0.646951 0.856572 0.054558 0.058 Uiso 1 1 calc R U . . .
H02B H 0.606825 0.897590 0.076484 0.058 Uiso 1 1 calc R U . . .
H02C H 0.612991 0.789364 0.073413 0.058 Uiso 1 1 calc R U . . .
C23 C 0.76024(10) 1.20556(15) 0.15941(9) 0.0304(5) Uani 1 1 d . . . . .
C24 C 0.87021(11) 1.09130(19) 0.12874(9) 0.0362(6) Uani 1 1 d . . . . .
H24 H 0.898196 1.115179 0.159483 0.043 Uiso 1 1 calc R U . . .
C25 C 0.87048(12) 0.9868(2) 0.13175(12) 0.0482(7) Uani 1 1 d . . . . .
H25A H 0.845313 0.961735 0.100885 0.072 Uiso 1 1 calc R U . . .
H25B H 0.860114 0.967863 0.158275 0.072 Uiso 1 1 calc R U . . .
H25C H 0.906198 0.963964 0.138009 0.072 Uiso 1 1 calc R U . . .
C26 C 0.88409(13) 1.1213(3) 0.08619(11) 0.0552(9) Uani 1 1 d . . . . .
H26A H 0.859492 1.092815 0.056101 0.083 Uiso 1 1 calc R U . . .
H26B H 0.920476 1.102573 0.092228 0.083 Uiso 1 1 calc R U . . .
H26C H 0.881226 1.187921 0.082915 0.083 Uiso 1 1 calc R U . . .
C27 C 0.75040(10) 1.25173(18) 0.20049(11) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.785016 1.256506 0.229158 0.046 Uiso 1 1 calc R U . . .
C28 C 0.71225(11) 1.1973(2) 0.21570(11) 0.0424(6) Uani 1 1 d . . . . .
H28A H 0.678122 1.191413 0.187944 0.064 Uiso 1 1 calc R U . . .
H28B H 0.707004 1.228809 0.242431 0.064 Uiso 1 1 calc R U . . .
H28C H 0.727024 1.136386 0.226552 0.064 Uiso 1 1 calc R U . . .
C29 C 0.72797(16) 1.3484(2) 0.18635(16) 0.0634(10) Uani 1 1 d . . . . .
H29A H 0.694023 1.345155 0.158184 0.095 Uiso 1 1 calc R U . . .
H29B H 0.753060 1.385325 0.178004 0.095 Uiso 1 1 calc R U . . .
H29C H 0.722504 1.376547 0.213822 0.095 Uiso 1 1 calc R U . . .
C30 C 0.83381(9) 1.01220(14) 0.27202(8) 0.0242(4) Uani 1 1 d . . . . .
H30A H 0.841278 1.012039 0.307272 0.029 Uiso 1 1 calc R U . . .
H30B H 0.797118 1.034892 0.254758 0.029 Uiso 1 1 calc R U . . .
C31 C 0.83613(9) 0.91316(14) 0.25598(9) 0.0236(4) Uani 1 1 d . . . . .
H31A H 0.873767 0.894939 0.266293 0.028 Uiso 1 1 calc R U . . .
H31B H 0.819564 0.910162 0.219968 0.028 Uiso 1 1 calc R U . . .
C32 C 0.90159(9) 0.74067(15) 0.31765(10) 0.0299(5) Uani 1 1 d . . . . .
C33 C 0.93199(10) 0.76945(17) 0.36592(11) 0.0372(6) Uani 1 1 d . . . . .
C34 C 0.98651(11) 0.7800(2) 0.37975(13) 0.0504(8) Uani 1 1 d . . . . .
H34 H 1.007642 0.798923 0.412026 0.060 Uiso 1 1 calc R U . . .
C35 C 1.01029(11) 0.7637(2) 0.34783(16) 0.0576(10) Uani 1 1 d . . . . .
H35 H 1.047601 0.770875 0.358306 0.069 Uiso 1 1 calc R U . . .
C36 C 0.98054(12) 0.7370(2) 0.30060(14) 0.0505(8) Uani 1 1 d . . . . .
H36 H 0.997612 0.726268 0.278863 0.061 Uiso 1 1 calc R U . . .
C37 C 0.92559(10) 0.72563(17) 0.28427(11) 0.0371(6) Uani 1 1 d . . . . .
C38 C 0.90749(12) 0.7892(2) 0.40190(10) 0.0424(7) Uani 1 1 d . . . . .
H38 H 0.868524 0.777402 0.385334 0.051 Uiso 1 1 calc R U . . .
C39 C 0.92907(15) 0.7282(3) 0.44723(13) 0.0611(9) Uani 1 1 d . . . . .
H39A H 0.922550 0.664032 0.437423 0.092 Uiso 1 1 calc R U . . .
H39B H 0.911148 0.743273 0.468970 0.092 Uiso 1 1 calc R U . . .
H39C H 0.967314 0.738396 0.464269 0.092 Uiso 1 1 calc R U . . .
C40 C 0.91481(14) 0.8899(2) 0.41757(12) 0.0522(8) Uani 1 1 d . . . . .
H40A H 0.900565 0.929007 0.388656 0.078 Uiso 1 1 calc R U . . .
H40B H 0.952660 0.902833 0.435255 0.078 Uiso 1 1 calc R U . . .
H40C H 0.895857 0.902153 0.438792 0.078 Uiso 1 1 calc R U . . .
C41 C 0.89417(12) 0.7002(2) 0.23178(11) 0.0420(6) Uani 1 1 d . . . . .
H41 H 0.855672 0.706881 0.225369 0.050 Uiso 1 1 calc R U . . .
C42 C 0.90631(17) 0.7641(2) 0.19697(14) 0.0630(10) Uani 1 1 d . . . . .
H42A H 0.881208 0.752525 0.163516 0.094 Uiso 1 1 calc R U . . .
H42B H 0.942567 0.753207 0.199422 0.094 Uiso 1 1 calc R U . . .
H42C H 0.902943 0.827685 0.205668 0.094 Uiso 1 1 calc R U . . .
C43 C 0.90359(13) 0.6007(2) 0.22061(14) 0.0516(8) Uani 1 1 d . . . . .
H43A H 0.882453 0.587470 0.186217 0.077 Uiso 1 1 calc R U . . .
H43B H 0.893025 0.559426 0.241077 0.077 Uiso 1 1 calc R U . . .
H43C H 0.941303 0.591789 0.227441 0.077 Uiso 1 1 calc R U . . .
C44 C 0.77659(12) 0.56955(19) 0.25238(12) 0.0444(7) Uani 1 1 d . . . . .
H44A H 0.747712 0.613549 0.237787 0.067 Uiso 1 1 calc R U . . .
H44B H 0.762057 0.511800 0.258309 0.067 Uiso 1 1 calc R U . . .
H44C H 0.794483 0.559032 0.230117 0.067 Uiso 1 1 calc R U . . .
C45 C 0.79303(11) 0.61781(19) 0.35562(11) 0.0393(6) Uani 1 1 d . . . . .
H45A H 0.765918 0.665764 0.346516 0.059 Uiso 1 1 calc R U . . .
H45B H 0.819824 0.630239 0.388275 0.059 Uiso 1 1 calc R U . . .
H45C H 0.776406 0.558518 0.355536 0.059 Uiso 1 1 calc R U . . .
C46 C 0.88453(12) 0.53943(19) 0.33684(14) 0.0502(8) Uani 1 1 d . . . . .
H46A H 0.898182 0.526499 0.311666 0.075 Uiso 1 1 calc R U . . .
H46B H 0.874388 0.482081 0.347791 0.075 Uiso 1 1 calc R U . . .
H46C H 0.912117 0.569753 0.364501 0.075 Uiso 1 1 calc R U . . .
C47 C 0.77575(9) 0.89228(15) 0.32916(8) 0.0250(4) Uani 1 1 d . . . . .
H47A H 0.773100 0.851873 0.354708 0.030 Uiso 1 1 calc R U . . .
H47B H 0.798993 0.944909 0.344480 0.030 Uiso 1 1 calc R U . . .
C48 C 0.72055(9) 0.92279(14) 0.29213(8) 0.0245(4) Uani 1 1 d . . . . .
H48A H 0.722683 0.977880 0.273751 0.029 Uiso 1 1 calc R U . . .
H48B H 0.695209 0.933403 0.307816 0.029 Uiso 1 1 calc R U . . .
C49 C 0.60489(9) 0.79494(16) 0.16751(8) 0.0241(4) Uani 1 1 d . . . . .
C50 C 0.56906(9) 0.86461(17) 0.16643(9) 0.0284(5) Uani 1 1 d . . . . .
C51 C 0.51501(10) 0.8438(2) 0.14958(10) 0.0357(5) Uani 1 1 d . . . . .
H51 H 0.490528 0.890237 0.148919 0.043 Uiso 1 1 calc R U . . .
C52 C 0.49652(10) 0.7569(2) 0.13389(10) 0.0396(6) Uani 1 1 d . . . . .
H52 H 0.459600 0.744159 0.122042 0.047 Uiso 1 1 calc R U . . .
C53 C 0.53204(10) 0.68874(18) 0.13553(9) 0.0345(5) Uani 1 1 d . . . . .
H53 H 0.519074 0.629138 0.124690 0.041 Uiso 1 1 calc R U . . .
C54 C 0.58642(9) 0.70526(17) 0.15268(8) 0.0283(5) Uani 1 1 d . . . . .
C55 C 0.58712(10) 0.96117(17) 0.18352(10) 0.0341(5) Uani 1 1 d . . . . .
H55 H 0.626348 0.963832 0.192724 0.041 Uiso 1 1 calc R U . . .
C56 C 0.57666(12) 0.9846(2) 0.22898(11) 0.0455(7) Uani 1 1 d . . . . .
H56A H 0.538316 0.987988 0.220392 0.068 Uiso 1 1 calc R U . . .
H56B H 0.592907 1.043694 0.241916 0.068 Uiso 1 1 calc R U . . .
H56C H 0.592071 0.937241 0.253709 0.068 Uiso 1 1 calc R U . . .
C57 C 0.56158(14) 1.0314(2) 0.14338(12) 0.0506(8) Uani 1 1 d . . . . .
H57A H 0.568895 1.015218 0.114760 0.076 Uiso 1 1 calc R U . . .
H57B H 0.576298 1.092010 0.155062 0.076 Uiso 1 1 calc R U . . .
H57C H 0.523148 1.032266 0.134540 0.076 Uiso 1 1 calc R U . . .
C58 C 0.62376(11) 0.62688(17) 0.15540(10) 0.0350(5) Uani 1 1 d . . . . .
H58 H 0.660866 0.649162 0.173421 0.042 Uiso 1 1 calc R U . . .
C59 C 0.61915(16) 0.5947(2) 0.10505(13) 0.0559(9) Uani 1 1 d . . . . .
H59A H 0.582731 0.574469 0.086081 0.084 Uiso 1 1 calc R U . . .
H59B H 0.643679 0.543797 0.108781 0.084 Uiso 1 1 calc R U . . .
H59C H 0.628089 0.645169 0.088080 0.084 Uiso 1 1 calc R U . . .
C60 C 0.61521(12) 0.54534(18) 0.18327(11) 0.0396(6) Uani 1 1 d . . . . .
H60A H 0.581124 0.516425 0.164021 0.059 Uiso 1 1 calc R U . . .
H60B H 0.615074 0.566095 0.214446 0.059 Uiso 1 1 calc R U . . .
H60C H 0.643924 0.501085 0.189267 0.059 Uiso 1 1 calc R U . . .
C61 C 0.66771(9) 0.72229(15) 0.27891(8) 0.0234(4) Uani 1 1 d . . . . .
H61A H 0.630281 0.714635 0.256078 0.028 Uiso 1 1 calc R U . . .
H61B H 0.685384 0.662220 0.282303 0.028 Uiso 1 1 calc R U . . .
C62 C 0.66887(9) 0.75093(15) 0.32869(8) 0.0250(4) Uani 1 1 d . . . . .
H62A H 0.656496 0.814955 0.326271 0.030 Uiso 1 1 calc R U . . .
H62B H 0.706203 0.749653 0.352447 0.030 Uiso 1 1 calc R U . . .
C63 C 0.53110(14) 0.7703(2) 0.43024(11) 0.0514(8) Uani 1 1 d . . . . .
H63A H 0.533116 0.835480 0.423789 0.077 Uiso 1 1 calc R U . . .
H63B H 0.540491 0.760931 0.465155 0.077 Uiso 1 1 calc R U . . .
H63C H 0.494912 0.748272 0.411930 0.077 Uiso 1 1 calc R U . . .
C64 C 0.56930(10) 0.71808(19) 0.41459(9) 0.0337(5) Uani 1 1 d . . . . .
C65 C 0.58689(10) 0.63380(19) 0.43785(9) 0.0345(5) Uani 1 1 d . . . . .
H65 H 0.566809 0.609018 0.454671 0.041 Uiso 1 1 calc R U . . .
C66 C 0.63016(10) 0.58220(17) 0.43925(9) 0.0295(5) Uani 1 1 d . . . . .
C67 C 0.64735(12) 0.50473(19) 0.47562(10) 0.0383(6) Uani 1 1 d . . . . .
H67A H 0.643863 0.446694 0.458286 0.057 Uiso 1 1 calc R U . . .
H67B H 0.624888 0.503610 0.494340 0.057 Uiso 1 1 calc R U . . .
H67C H 0.684441 0.513680 0.497811 0.057 Uiso 1 1 calc R U . . .
C68 C 0.56875(10) 0.84315(17) 0.36219(9) 0.0309(5) Uani 1 1 d . . . . .
C69 C 0.60469(12) 0.91644(18) 0.38081(10) 0.0370(6) Uani 1 1 d . . . . .
C70 C 0.58774(13) 1.00341(18) 0.36168(11) 0.0432(7) Uani 1 1 d . . . . .
H70 H 0.610847 1.054088 0.373785 0.052 Uiso 1 1 calc R U . . .
C71 C 0.53814(12) 1.01690(18) 0.32560(11) 0.0410(6) Uani 1 1 d . . . . .
H71 H 0.527159 1.076749 0.313609 0.049 Uiso 1 1 calc R U . . .
C72 C 0.50435(11) 0.94421(18) 0.30679(10) 0.0369(6) Uani 1 1 d . . . . .
H72 H 0.470625 0.954504 0.281355 0.044 Uiso 1 1 calc R U . . .
C73 C 0.51880(10) 0.85519(17) 0.32450(9) 0.0312(5) Uani 1 1 d . . . . .
C74 C 0.66004(13) 0.9018(2) 0.42032(11) 0.0478(7) Uani 1 1 d . . . . .
H74 H 0.672428 0.840440 0.414402 0.057 Uiso 1 1 calc R U . . .
C75 C 0.70080(14) 0.9714(2) 0.41887(13) 0.0574(9) Uani 1 1 d . . . . .
H75A H 0.700824 0.973181 0.386053 0.086 Uiso 1 1 calc R U . . .
H75B H 0.736118 0.953883 0.442319 0.086 Uiso 1 1 calc R U . . .
H75C H 0.691660 1.031893 0.427318 0.086 Uiso 1 1 calc R U . . .
C76 C 0.65899(17) 0.8992(3) 0.47099(12) 0.0639(10) Uani 1 1 d . . . . .
H76A H 0.644870 0.957009 0.477363 0.096 Uiso 1 1 calc R U . . .
H76B H 0.695085 0.890107 0.495359 0.096 Uiso 1 1 calc R U . . .
H76C H 0.636320 0.848766 0.472838 0.096 Uiso 1 1 calc R U . . .
C77 C 0.48064(10) 0.77763(18) 0.30122(10) 0.0337(5) Uani 1 1 d . . . . .
H77 H 0.496456 0.720037 0.318989 0.040 Uiso 1 1 calc R U . . .
C78 C 0.42664(11) 0.7925(2) 0.30472(12) 0.0448(7) Uani 1 1 d . . . . .
H78A H 0.410573 0.849003 0.287758 0.067 Uiso 1 1 calc R U . . .
H78B H 0.431743 0.797041 0.339034 0.067 Uiso 1 1 calc R U . . .
H78C H 0.403199 0.740850 0.289589 0.067 Uiso 1 1 calc R U . . .
C79 C 0.47327(11) 0.76619(19) 0.24792(10) 0.0392(6) Uani 1 1 d . . . . .
H79A H 0.449712 0.714289 0.233613 0.059 Uiso 1 1 calc R U . . .
H79B H 0.507809 0.755098 0.246274 0.059 Uiso 1 1 calc R U . . .
H79C H 0.457572 0.821873 0.229777 0.059 Uiso 1 1 calc R U . . .
C80 C 0.70837(9) 0.55388(16) 0.42482(8) 0.0271(5) Uani 1 1 d . . . . .
C81 C 0.71144(10) 0.46632(16) 0.40628(9) 0.0294(5) Uani 1 1 d . . . . .
C82 C 0.76074(10) 0.42383(18) 0.42250(9) 0.0330(5) Uani 1 1 d . . . . .
H82 H 0.763551 0.364915 0.410405 0.040 Uiso 1 1 calc R U . . .
C83 C 0.80579(11) 0.46501(19) 0.45578(10) 0.0371(6) Uani 1 1 d . . . . .
H83 H 0.838922 0.434112 0.466775 0.044 Uiso 1 1 calc R U . . .
C84 C 0.80233(10) 0.55153(19) 0.47296(9) 0.0357(6) Uani 1 1 d . . . . .
H84 H 0.833363 0.579841 0.495696 0.043 Uiso 1 1 calc R U . . .
C85 C 0.75407(10) 0.59776(17) 0.45746(9) 0.0310(5) Uani 1 1 d . . . . .
C86 C 0.66371(10) 0.41957(17) 0.36853(10) 0.0335(5) Uani 1 1 d . . . . .
H86 H 0.631243 0.454495 0.365649 0.040 Uiso 1 1 calc R U . . .
C87 C 0.65706(13) 0.32055(19) 0.38211(13) 0.0466(7) Uani 1 1 d . . . . .
H87A H 0.624004 0.295383 0.358104 0.070 Uiso 1 1 calc R U . . .
H87B H 0.655802 0.319160 0.414477 0.070 Uiso 1 1 calc R U . . .
H87C H 0.687132 0.283907 0.382430 0.070 Uiso 1 1 calc R U . . .
C88 C 0.66830(12) 0.4219(2) 0.31891(10) 0.0419(6) Uani 1 1 d . . . . .
H88A H 0.636746 0.393724 0.294245 0.063 Uiso 1 1 calc R U . . .
H88B H 0.699994 0.388088 0.320983 0.063 Uiso 1 1 calc R U . . .
H88C H 0.671106 0.485394 0.309810 0.063 Uiso 1 1 calc R U . . .
C89 C 0.75207(11) 0.69325(18) 0.47710(10) 0.0365(6) Uani 1 1 d . . . . .
H89 H 0.716066 0.719110 0.458008 0.044 Uiso 1 1 calc R U . . .
C90 C 0.75957(18) 0.6905(2) 0.53045(13) 0.0620(10) Uani 1 1 d . . . . .
H90A H 0.754403 0.751828 0.540977 0.093 Uiso 1 1 calc R U . . .
H90B H 0.795518 0.669279 0.550350 0.093 Uiso 1 1 calc R U . . .
H90C H 0.733602 0.648592 0.534335 0.093 Uiso 1 1 calc R U . . .
C91 C 0.79287(14) 0.7573(2) 0.47095(12) 0.0505(8) Uani 1 1 d . . . . .
H91A H 0.788100 0.758491 0.436645 0.076 Uiso 1 1 calc R U . . .
H91B H 0.828680 0.735552 0.490934 0.076 Uiso 1 1 calc R U . . .
H91C H 0.788062 0.818939 0.481307 0.076 Uiso 1 1 calc R U . . .
C1_1 C 0.7889(2) 0.2087(3) 0.49188(14) 0.0751(12) Uani 1 1 d D . . . .
H1A_1 H 0.812980 0.233944 0.477876 0.113 Uiso 1 1 calc R U . . .
H1B_1 H 0.782895 0.254233 0.513217 0.113 Uiso 1 1 calc R U . . .
H1C_1 H 0.755051 0.192720 0.465623 0.113 Uiso 1 1 calc R U . . .
C2_1 C 0.81333(16) 0.1248(2) 0.52087(13) 0.0583(9) Uani 1 1 d D . . . .
H2A_1 H 0.848758 0.140493 0.545692 0.070 Uiso 1 1 calc R U . . .
H2AB_1 H 0.818363 0.078478 0.498871 0.070 Uiso 1 1 calc R U . . .
C3_1 C 0.78006(13) 0.0837(2) 0.54607(11) 0.0477(7) Uani 1 1 d D . . . .
H3A_1 H 0.776623 0.128891 0.569336 0.057 Uiso 1 1 calc R U . . .
H3AB_1 H 0.744030 0.071055 0.521433 0.057 Uiso 1 1 calc R U . . .
C4_1 C 0.80306(14) -0.0036(2) 0.57321(13) 0.0567(9) Uani 1 1 d D . . . .
H4A_1 H 0.839902 0.007956 0.596480 0.068 Uiso 1 1 calc R U . . .
H4AB_1 H 0.804356 -0.050253 0.549666 0.068 Uiso 1 1 calc R U . . .
C5_1 C 0.77115(19) -0.0408(3) 0.60081(14) 0.0805(15) Uani 1 1 d D . . . .
H5A_1 H 0.734183 -0.049510 0.578246 0.121 Uiso 1 1 calc R U . . .
H5B_1 H 0.772567 0.002510 0.626316 0.121 Uiso 1 1 calc R U . . .
H5C_1 H 0.786100 -0.099489 0.615701 0.121 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 N3 1.8687(18) . ?
Ge1 C31 1.987(2) . ?
Ge1 C47 2.008(2) . ?
Ge1 Ge2 2.4607(3) . ?
Ga1 N2 1.9499(19) . ?
Ga1 N1 1.9628(18) . ?
Ga1 C30 1.966(2) . ?
Ga1 Cl1 2.2086(6) . ?
Si1 N3 1.7340(19) . ?
Si1 C45 1.857(3) . ?
Si1 C44 1.865(3) . ?
Si1 C46 1.872(3) . ?
N1 C2 1.336(3) . ?
N1 C6 1.442(3) . ?
C1 C2 1.507(3) . ?
C01O Si2 1.864(3) . ?
C01P Si2 1.865(3) . ?
Ge2 N4 1.8694(18) . ?
Ge2 C61 1.986(2) . ?
Ge2 C48 2.010(2) . ?
Ga2 N6 1.9472(19) . ?
Ga2 N5 1.958(2) . ?
Ga2 C62 1.963(2) . ?
Ga2 Cl2 2.2155(6) . ?
Si2 N4 1.733(2) . ?
Si2 C023 1.873(3) . ?
N2 C4 1.344(3) . ?
N2 C18 1.451(3) . ?
C2 C3 1.403(3) . ?
N3 C32 1.441(3) . ?
C3 C4 1.397(3) . ?
N4 C49 1.442(3) . ?
C4 C5 1.505(3) . ?
N5 C64 1.320(3) . ?
N5 C68 1.452(3) . ?
N6 C66 1.339(3) . ?
N6 C80 1.442(3) . ?
C6 C11 1.411(3) . ?
C6 C7 1.414(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.528(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.400(4) . ?
C11 C15 1.513(4) . ?
C12 C13 1.520(4) . ?
C12 C14 1.538(3) . ?
C15 C16 1.539(3) . ?
C15 C17 1.540(3) . ?
C18 C23 1.408(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.401(3) . ?
C19 C24 1.510(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.399(3) . ?
C23 C27 1.514(4) . ?
C24 C26 1.526(4) . ?
C24 C25 1.533(4) . ?
C27 C28 1.519(4) . ?
C27 C29 1.536(4) . ?
C30 C31 1.536(3) . ?
C32 C37 1.410(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.501(4) . ?
C34 C35 1.369(5) . ?
C35 C36 1.379(5) . ?
C36 C37 1.398(4) . ?
C37 C41 1.508(4) . ?
C38 C39 1.533(4) . ?
C38 C40 1.536(4) . ?
C41 C42 1.529(4) . ?
C41 C43 1.540(4) . ?
C47 C48 1.548(3) . ?
C49 C50 1.407(3) . ?
C49 C54 1.415(3) . ?
C50 C51 1.398(3) . ?
C50 C55 1.519(3) . ?
C51 C52 1.381(4) . ?
C52 C53 1.382(4) . ?
C53 C54 1.393(3) . ?
C54 C58 1.518(4) . ?
C55 C57 1.525(4) . ?
C55 C56 1.531(4) . ?
C58 C60 1.525(4) . ?
C58 C59 1.532(4) . ?
C61 C62 1.532(3) . ?
C63 C64 1.510(4) . ?
C64 C65 1.405(4) . ?
C65 C66 1.393(4) . ?
C66 C67 1.512(3) . ?
C68 C73 1.401(4) . ?
C68 C69 1.415(4) . ?
C69 C70 1.399(4) . ?
C69 C74 1.528(4) . ?
C70 C71 1.377(4) . ?
C71 C72 1.378(4) . ?
C72 C73 1.404(3) . ?
C73 C77 1.515(4) . ?
C74 C76 1.524(5) . ?
C74 C75 1.525(5) . ?
C77 C79 1.532(4) . ?
C77 C78 1.539(4) . ?
C80 C85 1.405(3) . ?
C80 C81 1.412(3) . ?
C81 C82 1.390(4) . ?
C81 C86 1.514(3) . ?
C82 C83 1.383(4) . ?
C83 C84 1.384(4) . ?
C84 C85 1.393(4) . ?
C85 C89 1.526(4) . ?
C86 C88 1.535(4) . ?
C86 C87 1.536(4) . ?
C89 C90 1.524(4) . ?
C89 C91 1.524(4) . ?
C1_1 C2_1 1.501(5) . ?
C2_1 C3_1 1.515(5) . ?
C3_1 C4_1 1.513(4) . ?
C4_1 C5_1 1.518(5) . ?

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
N3 Ge1 C31 105.35(9) . . ?
N3 Ge1 C47 121.87(9) . . ?
C31 Ge1 C47 107.89(9) . . ?
N3 Ge1 Ge2 123.00(6) . . ?
C31 Ge1 Ge2 121.99(7) . . ?
C47 Ge1 Ge2 73.64(6) . . ?
N2 Ga1 N1 96.45(8) . . ?
N2 Ga1 C30 120.53(9) . . ?
N1 Ga1 C30 113.86(9) . . ?
N2 Ga1 Cl1 106.44(6) . . ?
N1 Ga1 Cl1 103.45(6) . . ?
C30 Ga1 Cl1 113.65(7) . . ?
N3 Si1 C45 110.74(11) . . ?
N3 Si1 C44 110.57(12) . . ?
C45 Si1 C44 108.39(14) . . ?
N3 Si1 C46 109.15(12) . . ?
C45 Si1 C46 107.26(15) . . ?
C44 Si1 C46 110.68(15) . . ?
C2 N1 C6 120.35(19) . . ?
C2 N1 Ga1 119.54(16) . . ?
C6 N1 Ga1 119.95(14) . . ?
N4 Ge2 C61 106.55(9) . . ?
N4 Ge2 C48 121.90(9) . . ?
C61 Ge2 C48 107.78(9) . . ?
N4 Ge2 Ge1 122.51(6) . . ?
C61 Ge2 Ge1 120.91(7) . . ?
C48 Ge2 Ge1 73.77(7) . . ?
N6 Ga2 N5 95.85(8) . . ?
N6 Ga2 C62 122.86(9) . . ?
N5 Ga2 C62 112.14(9) . . ?
N6 Ga2 Cl2 104.30(6) . . ?
N5 Ga2 Cl2 105.12(6) . . ?
C62 Ga2 Cl2 113.98(7) . . ?
N4 Si2 C01O 110.55(11) . . ?
N4 Si2 C01P 109.71(11) . . ?
C01O Si2 C01P 109.25(13) . . ?
N4 Si2 C023 109.21(11) . . ?
C01O Si2 C023 107.46(13) . . ?
C01P Si2 C023 110.62(13) . . ?
C4 N2 C18 118.21(19) . . ?
C4 N2 Ga1 118.98(15) . . ?
C18 N2 Ga1 122.77(14) . . ?
N1 C2 C3 123.1(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 116.6(2) . . ?
C32 N3 Si1 118.30(14) . . ?
C32 N3 Ge1 117.78(14) . . ?
Si1 N3 Ge1 123.55(11) . . ?
C4 C3 C2 128.6(2) . . ?
C49 N4 Si2 119.58(14) . . ?
C49 N4 Ge2 118.32(14) . . ?
Si2 N4 Ge2 122.02(11) . . ?
N2 C4 C3 123.9(2) . . ?
N2 C4 C5 119.1(2) . . ?
C3 C4 C5 117.0(2) . . ?
C64 N5 C68 120.3(2) . . ?
C64 N5 Ga2 120.10(17) . . ?
C68 N5 Ga2 119.37(15) . . ?
C66 N6 C80 117.77(19) . . ?
C66 N6 Ga2 118.54(16) . . ?
C80 N6 Ga2 123.62(15) . . ?
C11 C6 C7 121.2(2) . . ?
C11 C6 N1 120.8(2) . . ?
C7 C6 N1 118.0(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 120.7(2) . . ?
C6 C7 C12 121.3(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C15 119.0(2) . . ?
C6 C11 C15 123.2(2) . . ?
C13 C12 C7 113.7(2) . . ?
C13 C12 C14 110.1(2) . . ?
C7 C12 C14 111.1(2) . . ?
C11 C15 C16 110.1(2) . . ?
C11 C15 C17 112.5(2) . . ?
C16 C15 C17 109.4(2) . . ?
C23 C18 C19 121.4(2) . . ?
C23 C18 N2 118.8(2) . . ?
C19 C18 N2 119.8(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 119.1(2) . . ?
C18 C19 C24 122.9(2) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C23 121.4(3) . . ?
C22 C23 C18 117.9(2) . . ?
C22 C23 C27 118.7(2) . . ?
C18 C23 C27 123.4(2) . . ?
C19 C24 C26 112.6(2) . . ?
C19 C24 C25 109.9(2) . . ?
C26 C24 C25 109.8(3) . . ?
C23 C27 C28 111.7(2) . . ?
C23 C27 C29 111.6(3) . . ?
C28 C27 C29 108.6(3) . . ?
C31 C30 Ga1 116.37(15) . . ?
C30 C31 Ge1 113.69(15) . . ?
C37 C32 C33 120.9(2) . . ?
C37 C32 N3 119.8(2) . . ?
C33 C32 N3 119.2(2) . . ?
C34 C33 C32 118.0(3) . . ?
C34 C33 C38 119.6(3) . . ?
C32 C33 C38 122.4(2) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C37 120.9(3) . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C41 119.3(3) . . ?
C32 C37 C41 122.5(2) . . ?
C33 C38 C39 113.2(3) . . ?
C33 C38 C40 111.2(3) . . ?
C39 C38 C40 109.4(3) . . ?
C37 C41 C42 111.5(3) . . ?
C37 C41 C43 112.5(2) . . ?
C42 C41 C43 109.5(3) . . ?
C48 C47 Ge1 98.35(14) . . ?
C47 C48 Ge2 97.98(13) . . ?
C50 C49 C54 120.4(2) . . ?
C50 C49 N4 119.9(2) . . ?
C54 C49 N4 119.8(2) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C55 118.9(2) . . ?
C49 C50 C55 122.3(2) . . ?
C52 C51 C50 121.3(2) . . ?
C51 C52 C53 119.6(2) . . ?
C52 C53 C54 121.6(2) . . ?
C53 C54 C49 118.4(2) . . ?
C53 C54 C58 119.3(2) . . ?
C49 C54 C58 122.3(2) . . ?
C50 C55 C57 112.1(2) . . ?
C50 C55 C56 110.9(2) . . ?
C57 C55 C56 110.9(2) . . ?
C54 C58 C60 112.1(2) . . ?
C54 C58 C59 112.7(2) . . ?
C60 C58 C59 108.8(2) . . ?
C62 C61 Ge2 114.19(14) . . ?
C61 C62 Ga2 116.38(15) . . ?
N5 C64 C65 123.4(2) . . ?
N5 C64 C63 120.6(2) . . ?
C65 C64 C63 115.9(2) . . ?
C66 C65 C64 127.9(2) . . ?
N6 C66 C65 124.2(2) . . ?
N6 C66 C67 118.9(2) . . ?
C65 C66 C67 116.8(2) . . ?
C73 C68 C69 122.0(2) . . ?
C73 C68 N5 119.5(2) . . ?
C69 C68 N5 118.4(2) . . ?
C70 C69 C68 117.5(3) . . ?
C70 C69 C74 120.9(3) . . ?
C68 C69 C74 121.6(2) . . ?
C71 C70 C69 121.2(3) . . ?
C70 C71 C72 120.5(2) . . ?
C71 C72 C73 121.3(3) . . ?
C68 C73 C72 117.5(2) . . ?
C68 C73 C77 123.7(2) . . ?
C72 C73 C77 118.8(2) . . ?
C76 C74 C75 110.1(3) . . ?
C76 C74 C69 111.7(3) . . ?
C75 C74 C69 113.6(3) . . ?
C73 C77 C79 110.1(2) . . ?
C73 C77 C78 111.8(2) . . ?
C79 C77 C78 110.3(2) . . ?
C85 C80 C81 120.9(2) . . ?
C85 C80 N6 118.6(2) . . ?
C81 C80 N6 120.5(2) . . ?
C82 C81 C80 118.0(2) . . ?
C82 C81 C86 119.6(2) . . ?
C80 C81 C86 122.4(2) . . ?
C83 C82 C81 121.8(2) . . ?
C82 C83 C84 119.6(2) . . ?
C83 C84 C85 121.1(2) . . ?
C84 C85 C80 118.7(2) . . ?
C84 C85 C89 119.4(2) . . ?
C80 C85 C89 122.0(2) . . ?
C81 C86 C88 109.5(2) . . ?
C81 C86 C87 112.8(2) . . ?
C88 C86 C87 109.8(2) . . ?
C90 C89 C91 109.7(3) . . ?
C90 C89 C85 111.5(2) . . ?
C91 C89 C85 112.3(2) . . ?
C1_1 C2_1 C3_1 113.1(3) . . ?
C4_1 C3_1 C2_1 113.3(3) . . ?
C3_1 C4_1 C5_1 112.7(3) . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067



# start Validation Reply Form
_vrf_PLAT971_ab_252m             
;
PROBLEM: Check Calcd Resid. Dens.  0.64Ang From Ge1             2.63 eA-3  
RESPONSE: Residual absorption.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_ab_290m_sq

_database_code_depnum_ccdc_archive 'CCDC 2250958'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_publ_section_acknowledgement    
;
We thank Yannick Schulte for the collection of the diffraction data.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H168 Cl2 Ga2 Ge2 N4'
_chemical_formula_weight         2214.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   14.0575(8)
_cell_length_b                   20.5970(12)
_cell_length_c                   23.6061(14)
_cell_angle_alpha                115.356(2)
_cell_angle_beta                 97.878(2)
_cell_angle_gamma                94.810(2)
_cell_volume                     6040.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      80.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.863
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            387670
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         81.182
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26310
_reflns_number_gt                23353
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 SQUEEZE:
 The structure contains four highly disordered benzene molecules.  
 The final refinement was done with a solvent free dataset from a PLATON/SQUEEZE
 run. (For details see: A.~L.~Spek, Acta Cryst. A46 (1990),194--201). The 
 molecules were included in the sum formula for completeness.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+7.4789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26310
_refine_ls_number_parameters     1136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.32278(2) 0.79712(2) 0.76782(2) 0.02046(6) Uani 1 1 d . . . . .
Ge2 Ge 0.15198(2) 0.72590(2) 0.73784(2) 0.02370(6) Uani 1 1 d . . . . .
Ga1 Ga 0.48383(2) 0.89040(2) 0.64559(2) 0.02387(6) Uani 1 1 d . . . . .
Ga2 Ga 0.06237(2) 0.54314(2) 0.80530(2) 0.02232(6) Uani 1 1 d . . . . .
Cl1 Cl 0.61691(4) 0.84050(3) 0.65274(2) 0.03406(11) Uani 1 1 d . . . . .
Cl2 Cl 0.00157(4) 0.45415(3) 0.70764(2) 0.03252(11) Uani 1 1 d . . . . .
N1 N 0.45354(14) 0.86539(9) 0.55425(8) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.53753(13) 0.99266(9) 0.67484(8) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.14277(12) 0.49241(9) 0.84214(8) 0.0244(3) Uani 1 1 d . . . . .
N4 N -0.04395(12) 0.54446(9) 0.85108(8) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.50841(17) 0.90166(12) 0.53216(10) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.57251(17) 0.96611(12) 0.57095(10) 0.0295(4) Uani 1 1 d . . . . .
H2 H 0.616443 0.981252 0.550129 0.035 Uiso 1 1 calc R U . . .
C3 C 0.58131(16) 1.01170(12) 0.63627(10) 0.0278(4) Uani 1 1 d . . . . .
C4 C 0.50249(19) 0.87412(13) 0.46079(11) 0.0354(5) Uani 1 1 d . . . . .
H4A H 0.436393 0.849184 0.438289 0.053 Uiso 1 1 calc R U . . .
H4B H 0.548676 0.840082 0.446523 0.053 Uiso 1 1 calc R U . . .
H4C H 0.518593 0.915300 0.451474 0.053 Uiso 1 1 calc R U . . .
C5 C 0.64171(18) 1.08582(12) 0.66299(11) 0.0339(5) Uani 1 1 d . . . . .
H5A H 0.665317 1.092653 0.628432 0.051 Uiso 1 1 calc R U . . .
H5B H 0.697265 1.089940 0.695013 0.051 Uiso 1 1 calc R U . . .
H5C H 0.601936 1.123163 0.682960 0.051 Uiso 1 1 calc R U . . .
C6 C 0.38100(18) 0.80334(12) 0.50996(10) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.4093(2) 0.73548(13) 0.47575(10) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.3366(2) 0.67828(14) 0.43210(12) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.353868 0.631855 0.408562 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2416(2) 0.68748(16) 0.42246(12) 0.0490(7) Uani 1 1 d . . . . .
H9 H 0.194043 0.648238 0.391588 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2149(2) 0.75433(15) 0.45793(12) 0.0432(6) Uani 1 1 d . . . . .
H10 H 0.148442 0.760038 0.451738 0.052 Uiso 1 1 calc R U . . .
C010 C 0.06820(16) 0.72741(12) 0.66188(10) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.28358(18) 0.81341(13) 0.50255(10) 0.0336(5) Uani 1 1 d . . . . .
C12 C 0.5131(2) 0.72129(13) 0.48527(11) 0.0394(5) Uani 1 1 d . . . . .
H12 H 0.555750 0.769319 0.512288 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5494(3) 0.68560(16) 0.42180(14) 0.0527(7) Uani 1 1 d . . . . .
H13A H 0.512307 0.636631 0.395728 0.079 Uiso 1 1 calc R U . . .
H13B H 0.618589 0.682407 0.430637 0.079 Uiso 1 1 calc R U . . .
H13C H 0.540430 0.715079 0.398673 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5234(2) 0.67470(14) 0.52108(13) 0.0452(6) Uani 1 1 d . . . . .
H14A H 0.483654 0.626691 0.495118 0.068 Uiso 1 1 calc R U . . .
H14B H 0.501534 0.698481 0.561752 0.068 Uiso 1 1 calc R U . . .
H14C H 0.591773 0.669073 0.529290 0.068 Uiso 1 1 calc R U . . .
C15 C 0.25347(18) 0.88658(14) 0.54106(11) 0.0361(5) Uani 1 1 d . . . . .
H15 H 0.297302 0.909203 0.583989 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2689(3) 0.93772(17) 0.51067(15) 0.0528(7) Uani 1 1 d . . . . .
H16A H 0.337205 0.943821 0.506742 0.079 Uiso 1 1 calc R U . . .
H16B H 0.252151 0.985134 0.537532 0.079 Uiso 1 1 calc R U . . .
H16C H 0.227290 0.917089 0.468210 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1499(2) 0.87966(19) 0.55198(15) 0.0545(7) Uani 1 1 d . . . . .
H17A H 0.104460 0.860132 0.510992 0.082 Uiso 1 1 calc R U . . .
H17B H 0.136529 0.927675 0.580353 0.082 Uiso 1 1 calc R U . . .
H17C H 0.141900 0.846709 0.571656 0.082 Uiso 1 1 calc R U . . .
C18 C 0.53558(16) 1.04673(10) 0.73869(10) 0.0257(4) Uani 1 1 d . . . . .
C19 C 0.61274(18) 1.06247(12) 0.78960(11) 0.0313(5) Uani 1 1 d . . . . .
C20 C 0.6044(2) 1.11386(13) 0.85059(11) 0.0399(6) Uani 1 1 d . . . . .
H20 H 0.655919 1.125545 0.885651 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5240(2) 1.14782(13) 0.86111(12) 0.0429(6) Uani 1 1 d . . . . .
H21 H 0.519612 1.181740 0.903028 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4493(2) 1.13219(13) 0.81016(13) 0.0425(6) Uani 1 1 d . . . . .
H22 H 0.393975 1.155939 0.817471 0.051 Uiso 1 1 calc R U . . .
C23 C 0.45389(18) 1.08205(12) 0.74809(12) 0.0339(5) Uani 1 1 d . . . . .
C24 C 0.70167(18) 1.02505(13) 0.78124(12) 0.0360(5) Uani 1 1 d . . . . .
H24 H 0.698644 0.995473 0.734438 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7968(2) 1.07946(16) 0.80848(16) 0.0526(7) Uani 1 1 d . . . . .
H25A H 0.851788 1.053179 0.797842 0.079 Uiso 1 1 calc R U . . .
H25B H 0.804336 1.106017 0.855007 0.079 Uiso 1 1 calc R U . . .
H25C H 0.795072 1.113936 0.790007 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7007(2) 0.97311(14) 0.81221(13) 0.0410(6) Uani 1 1 d . . . . .
H26A H 0.639998 0.938298 0.794054 0.061 Uiso 1 1 calc R U . . .
H26B H 0.705480 1.001081 0.858388 0.061 Uiso 1 1 calc R U . . .
H26C H 0.756088 0.946744 0.803982 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3737(2) 1.07083(14) 0.69289(14) 0.0471(6) Uani 1 1 d . . . . .
H27 H 0.385666 1.029752 0.653569 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3760(3) 1.13784(19) 0.68093(16) 0.0573(8) Uani 1 1 d . . . . .
H28A H 0.441453 1.151875 0.675871 0.086 Uiso 1 1 calc R U . . .
H28B H 0.358750 1.177971 0.717250 0.086 Uiso 1 1 calc R U . . .
H28C H 0.329181 1.126827 0.641972 0.086 Uiso 1 1 calc R U . . .
C29 C 0.2739(2) 1.0497(2) 0.7034(2) 0.0699(10) Uani 1 1 d . . . . .
H29A H 0.224319 1.042907 0.667029 0.105 Uiso 1 1 calc R U . . .
H29B H 0.261034 1.088298 0.742599 0.105 Uiso 1 1 calc R U . . .
H29C H 0.271943 1.004195 0.707461 0.105 Uiso 1 1 calc R U . . .
C30 C 0.09948(16) 0.44691(12) 0.86066(11) 0.0282(4) Uani 1 1 d . . . . .
C31 C 0.00150(17) 0.44227(12) 0.86642(12) 0.0317(5) Uani 1 1 d . . . . .
H31 H -0.024444 0.400902 0.870766 0.038 Uiso 1 1 calc R U . . .
C32 C -0.06345(15) 0.49054(12) 0.86663(11) 0.0280(4) Uani 1 1 d . . . . .
C33 C 0.15804(18) 0.39798(14) 0.87872(13) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.179125 0.363017 0.840923 0.057 Uiso 1 1 calc R U . . .
H33B H 0.117750 0.371677 0.895362 0.057 Uiso 1 1 calc R U . . .
H33C H 0.215201 0.427518 0.911572 0.057 Uiso 1 1 calc R U . . .
C34 C -0.15837(17) 0.48016(14) 0.88694(14) 0.0384(5) Uani 1 1 d . . . . .
H34A H -0.211503 0.460677 0.849659 0.058 Uiso 1 1 calc R U . . .
H34B H -0.169941 0.527066 0.918644 0.058 Uiso 1 1 calc R U . . .
H34C H -0.155395 0.445995 0.905713 0.058 Uiso 1 1 calc R U . . .
C35 C 0.24684(16) 0.49953(12) 0.84448(11) 0.0286(4) Uani 1 1 d . . . . .
C36 C 0.28591(18) 0.44812(14) 0.79509(12) 0.0346(5) Uani 1 1 d . . . . .
C37 C 0.3870(2) 0.45917(16) 0.79983(13) 0.0439(6) Uani 1 1 d . . . . .
H37 H 0.415125 0.425617 0.767151 0.053 Uiso 1 1 calc R U . . .
C38 C 0.44650(19) 0.51711(17) 0.85034(14) 0.0453(6) Uani 1 1 d . . . . .
H38 H 0.514846 0.522896 0.852426 0.054 Uiso 1 1 calc R U . . .
C39 C 0.40700(18) 0.56712(16) 0.89826(13) 0.0395(5) Uani 1 1 d . . . . .
H39 H 0.448515 0.607189 0.932992 0.047 Uiso 1 1 calc R U . . .
C40 C 0.30659(16) 0.55918(13) 0.89596(11) 0.0311(4) Uani 1 1 d . . . . .
C41 C 0.2243(2) 0.38355(14) 0.73771(12) 0.0400(5) Uani 1 1 d . . . . .
H41 H 0.155828 0.380717 0.744758 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2597(3) 0.31155(17) 0.72870(17) 0.0595(8) Uani 1 1 d . . . . .
H42A H 0.212329 0.270525 0.695951 0.089 Uiso 1 1 calc R U . . .
H42B H 0.266601 0.308083 0.769150 0.089 Uiso 1 1 calc R U . . .
H42C H 0.322768 0.310254 0.715273 0.089 Uiso 1 1 calc R U . . .
C43 C 0.2248(2) 0.39299(16) 0.67658(13) 0.0471(6) Uani 1 1 d . . . . .
H43A H 0.182062 0.351912 0.640456 0.071 Uiso 1 1 calc R U . . .
H43B H 0.291188 0.394614 0.668294 0.071 Uiso 1 1 calc R U . . .
H43C H 0.201523 0.438446 0.682016 0.071 Uiso 1 1 calc R U . . .
C44 C 0.26421(17) 0.61424(14) 0.94926(11) 0.0358(5) Uani 1 1 d . . . . .
H44 H 0.199192 0.618255 0.928870 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2462(3) 0.58950(19) 0.99847(15) 0.0683(10) Uani 1 1 d . . . . .
H45A H 0.202522 0.542668 0.977829 0.102 Uiso 1 1 calc R U . . .
H45B H 0.216088 0.625643 1.030393 0.102 Uiso 1 1 calc R U . . .
H45C H 0.308028 0.583989 1.019398 0.102 Uiso 1 1 calc R U . . .
C46 C 0.3232(2) 0.68974(16) 0.98033(16) 0.0518(7) Uani 1 1 d . . . . .
H46A H 0.333550 0.705117 0.947383 0.078 Uiso 1 1 calc R U . . .
H46B H 0.386248 0.689280 1.003647 0.078 Uiso 1 1 calc R U . . .
H46C H 0.288111 0.723793 1.010108 0.078 Uiso 1 1 calc R U . . .
C47 C -0.10485(15) 0.60088(11) 0.86407(10) 0.0242(4) Uani 1 1 d . . . . .
C48 C -0.18869(15) 0.59151(12) 0.81972(10) 0.0270(4) Uani 1 1 d . . . . .
C49 C -0.24240(17) 0.64895(13) 0.83391(11) 0.0330(5) Uani 1 1 d . . . . .
H49 H -0.299553 0.643747 0.804711 0.040 Uiso 1 1 calc R U . . .
C50 C -0.21397(18) 0.71291(13) 0.88943(12) 0.0352(5) Uani 1 1 d . . . . .
H50 H -0.251236 0.751325 0.898073 0.042 Uiso 1 1 calc R U . . .
C51 C -0.13102(17) 0.72112(12) 0.93259(11) 0.0333(5) Uani 1 1 d . . . . .
H51 H -0.111974 0.765300 0.970765 0.040 Uiso 1 1 calc R U . . .
C52 C -0.07505(15) 0.66554(12) 0.92089(10) 0.0267(4) Uani 1 1 d . . . . .
C53 C -0.22285(16) 0.52328(12) 0.75705(11) 0.0310(4) Uani 1 1 d . . . . .
H53 H -0.182213 0.485689 0.757042 0.037 Uiso 1 1 calc R U . . .
C54 C -0.32987(18) 0.49237(15) 0.74908(13) 0.0415(6) Uani 1 1 d . . . . .
H54A H -0.371296 0.527312 0.746403 0.062 Uiso 1 1 calc R U . . .
H54B H -0.338461 0.483605 0.785861 0.062 Uiso 1 1 calc R U . . .
H54C H -0.348062 0.446474 0.709888 0.062 Uiso 1 1 calc R U . . .
C55 C -0.20835(18) 0.53951(14) 0.70079(11) 0.0363(5) Uani 1 1 d . . . . .
H55A H -0.227477 0.494633 0.660752 0.054 Uiso 1 1 calc R U . . .
H55B H -0.139744 0.558572 0.706191 0.054 Uiso 1 1 calc R U . . .
H55C H -0.248570 0.575676 0.699538 0.054 Uiso 1 1 calc R U . . .
C56 C 0.01355(17) 0.67498(13) 0.97028(11) 0.0348(5) Uani 1 1 d . . . . .
H56 H 0.056982 0.640189 0.948115 0.042 Uiso 1 1 calc R U . . .
C57 C -0.0157(3) 0.6568(2) 1.02205(17) 0.0732(11) Uani 1 1 d . . . . .
H57A H -0.050254 0.606700 1.002602 0.110 Uiso 1 1 calc R U . . .
H57B H -0.058392 0.690282 1.044522 0.110 Uiso 1 1 calc R U . . .
H57C H 0.042638 0.661672 1.052429 0.110 Uiso 1 1 calc R U . . .
C58 C 0.0708(2) 0.7504(2) 1.00072(17) 0.0635(9) Uani 1 1 d . . . . .
H58A H 0.084258 0.764292 0.967398 0.095 Uiso 1 1 calc R U . . .
H58B H 0.132355 0.751518 1.026538 0.095 Uiso 1 1 calc R U . . .
H58C H 0.033252 0.784687 1.028109 0.095 Uiso 1 1 calc R U . . .
C59 C 0.38336(16) 0.86757(11) 0.68819(10) 0.0257(4) Uani 1 1 d . . . . .
H59A H 0.372586 0.913305 0.722975 0.031 Uiso 1 1 calc R U . . .
H59B H 0.321389 0.845332 0.656957 0.031 Uiso 1 1 calc R U . . .
C60 C 0.41215(16) 0.81531(12) 0.71608(10) 0.0287(4) Uani 1 1 d . . . . .
H60A H 0.477891 0.835256 0.743106 0.034 Uiso 1 1 calc R U . . .
H60B H 0.416313 0.768109 0.680382 0.034 Uiso 1 1 calc R U . . .
C61 C 0.11882(15) 0.63690(11) 0.80869(10) 0.0255(4) Uani 1 1 d . . . . .
H61A H 0.087857 0.676555 0.837287 0.031 Uiso 1 1 calc R U . . .
H61B H 0.189264 0.647539 0.826932 0.031 Uiso 1 1 calc R U . . .
C62 C 0.10428(16) 0.63527(11) 0.74241(10) 0.0266(4) Uani 1 1 d . . . . .
H62A H 0.033832 0.621702 0.723908 0.032 Uiso 1 1 calc R U . . .
H62B H 0.136914 0.596064 0.714827 0.032 Uiso 1 1 calc R U . . .
C63 C 0.23072(16) 0.86679(12) 0.79801(11) 0.0309(4) Uani 1 1 d . . . . .
H63A H 0.261995 0.912226 0.836123 0.037 Uiso 1 1 calc R U . . .
H63B H 0.199471 0.878488 0.764054 0.037 Uiso 1 1 calc R U . . .
C64 C 0.15866(16) 0.81889(12) 0.81416(10) 0.0306(4) Uani 1 1 d . . . . .
H64A H 0.094684 0.835594 0.816909 0.037 Uiso 1 1 calc R U . . .
H64B H 0.185177 0.816325 0.854091 0.037 Uiso 1 1 calc R U . . .
C65 C 0.40664(14) 0.79373(10) 0.84250(9) 0.0209(4) Uani 1 1 d . . . . .
C66 C 0.46632(14) 0.73931(11) 0.83132(9) 0.0222(4) Uani 1 1 d . . . . .
C67 C 0.51748(15) 0.73078(12) 0.88244(10) 0.0268(4) Uani 1 1 d . . . . .
H67 H 0.555363 0.692751 0.874064 0.032 Uiso 1 1 calc R U . . .
C68 C 0.51342(16) 0.77709(13) 0.94488(11) 0.0321(5) Uani 1 1 d . . . . .
H68 H 0.546250 0.769859 0.979163 0.039 Uiso 1 1 calc R U . . .
C69 C 0.46110(16) 0.83400(13) 0.95692(10) 0.0311(4) Uani 1 1 d . . . . .
H69 H 0.460556 0.867015 0.999852 0.037 Uiso 1 1 calc R U . . .
C70 C 0.40899(14) 0.84387(11) 0.90708(9) 0.0241(4) Uani 1 1 d . . . . .
C71 C 0.48659(14) 0.69177(10) 0.76676(9) 0.0224(4) Uani 1 1 d . . . . .
C72 C 0.43133(16) 0.62284(11) 0.72792(10) 0.0277(4) Uani 1 1 d . . . . .
C73 C 0.46013(17) 0.57730(12) 0.67182(11) 0.0317(5) Uani 1 1 d . . . . .
H73 H 0.423411 0.530170 0.646129 0.038 Uiso 1 1 calc R U . . .
C74 C 0.54075(17) 0.59879(12) 0.65246(10) 0.0309(5) Uani 1 1 d . . . . .
C75 C 0.59369(16) 0.66791(12) 0.69051(10) 0.0280(4) Uani 1 1 d . . . . .
H75 H 0.647801 0.683928 0.677038 0.034 Uiso 1 1 calc R U . . .
C76 C 0.56922(14) 0.71444(11) 0.74814(9) 0.0231(4) Uani 1 1 d . . . . .
C77 C 0.34240(17) 0.59786(13) 0.74669(13) 0.0361(5) Uani 1 1 d . . . . .
H77A H 0.304678 0.637752 0.762509 0.054 Uiso 1 1 calc R U . . .
H77B H 0.362237 0.583165 0.780354 0.054 Uiso 1 1 calc R U . . .
H77C H 0.302359 0.556384 0.709424 0.054 Uiso 1 1 calc R U . . .
C78 C 0.5702(2) 0.54814(14) 0.59132(11) 0.0418(6) Uani 1 1 d . . . . .
H78A H 0.518060 0.537284 0.554948 0.063 Uiso 1 1 calc R U . . .
H78B H 0.581817 0.502827 0.593297 0.063 Uiso 1 1 calc R U . . .
H78C H 0.629856 0.571493 0.586129 0.063 Uiso 1 1 calc R U . . .
C79 C 0.63384(15) 0.78652(11) 0.78940(10) 0.0268(4) Uani 1 1 d . . . . .
H79A H 0.661531 0.804955 0.762202 0.040 Uiso 1 1 calc R U . . .
H79B H 0.686510 0.780119 0.817438 0.040 Uiso 1 1 calc R U . . .
H79C H 0.595509 0.821369 0.815399 0.040 Uiso 1 1 calc R U . . .
C80 C 0.36521(16) 0.91253(11) 0.92611(10) 0.0278(4) Uani 1 1 d . . . . .
C81 C 0.28548(18) 0.92244(13) 0.95687(11) 0.0352(5) Uani 1 1 d . . . . .
C82 C 0.24434(19) 0.98583(14) 0.97092(13) 0.0435(6) Uani 1 1 d . . . . .
H82 H 0.189343 0.991775 0.990938 0.052 Uiso 1 1 calc R U . . .
C83 C 0.28129(19) 1.03989(13) 0.95656(14) 0.0450(6) Uani 1 1 d . . . . .
C84 C 0.36458(18) 1.03180(12) 0.93028(13) 0.0382(5) Uani 1 1 d . . . . .
H84 H 0.392600 1.069483 0.921749 0.046 Uiso 1 1 calc R U . . .
C85 C 0.40808(16) 0.96966(12) 0.91609(11) 0.0318(5) Uani 1 1 d . . . . .
C86 C 0.2412(2) 0.86675(16) 0.97545(13) 0.0447(6) Uani 1 1 d . . . . .
H86A H 0.171785 0.869216 0.974891 0.067 Uiso 1 1 calc R U . . .
H86B H 0.273877 0.876908 1.018481 0.067 Uiso 1 1 calc R U . . .
H86C H 0.249224 0.817985 0.945044 0.067 Uiso 1 1 calc R U . . .
C87 C 0.2333(2) 1.10669(16) 0.9692(2) 0.0665(10) Uani 1 1 d . . . . .
H87A H 0.212580 1.109070 0.928849 0.100 Uiso 1 1 calc R U . . .
H87B H 0.279752 1.150424 0.998509 0.100 Uiso 1 1 calc R U . . .
H87C H 0.176502 1.103779 0.988378 0.100 Uiso 1 1 calc R U . . .
C88 C 0.50003(17) 0.96520(12) 0.88934(12) 0.0357(5) Uani 1 1 d . . . . .
H88A H 0.485943 0.929486 0.844255 0.054 Uiso 1 1 calc R U . . .
H88B H 0.548676 0.950226 0.913266 0.054 Uiso 1 1 calc R U . . .
H88C H 0.525266 1.012995 0.893118 0.054 Uiso 1 1 calc R U . . .
C89 C 0.00491(17) 0.77869(13) 0.66634(12) 0.0340(5) Uani 1 1 d . . . . .
C90 C -0.0457(2) 0.77913(15) 0.61096(14) 0.0460(6) Uani 1 1 d . . . . .
H90 H -0.088760 0.813267 0.614666 0.055 Uiso 1 1 calc R U . . .
C91 C -0.0335(2) 0.73033(16) 0.55085(13) 0.0509(7) Uani 1 1 d . . . . .
H91 H -0.065322 0.732621 0.513715 0.061 Uiso 1 1 calc R U . . .
C92 C 0.0255(2) 0.67830(14) 0.54562(12) 0.0423(6) Uani 1 1 d . . . . .
H92 H 0.033617 0.644507 0.504564 0.051 Uiso 1 1 calc R U . . .
C93 C 0.07333(17) 0.67488(12) 0.60000(10) 0.0311(4) Uani 1 1 d . . . . .
C94 C -0.01608(17) 0.83335(13) 0.72823(12) 0.0344(5) Uani 1 1 d . . . . .
C95 C 0.01819(18) 0.90769(13) 0.75065(13) 0.0379(5) Uani 1 1 d . . . . .
C96 C 0.00395(19) 0.95821(15) 0.81019(13) 0.0425(6) Uani 1 1 d . . . . .
H96 H 0.029896 1.008138 0.825732 0.051 Uiso 1 1 calc R U . . .
C97 C -0.04761(19) 0.93635(17) 0.84689(14) 0.0465(6) Uani 1 1 d . . . . .
C98 C -0.08711(19) 0.86295(17) 0.82180(15) 0.0470(6) Uani 1 1 d . . . . .
H98 H -0.125168 0.847624 0.845463 0.056 Uiso 1 1 calc R U . . .
C99 C -0.07252(17) 0.81145(15) 0.76319(14) 0.0405(5) Uani 1 1 d . . . . .
C100 C 0.0711(2) 0.93545(15) 0.71185(14) 0.0460(6) Uani 1 1 d . . . . .
H10A H 0.112892 0.900798 0.689898 0.069 Uiso 1 1 calc R U . . .
H10B H 0.111052 0.982769 0.740252 0.069 Uiso 1 1 calc R U . . .
H10C H 0.023615 0.940780 0.680232 0.069 Uiso 1 1 calc R U . . .
C101 C -0.0596(2) 0.9907(2) 0.91163(15) 0.0611(8) Uani 1 1 d . . . . .
H10D H -0.019128 1.037387 0.923413 0.092 Uiso 1 1 calc R U . . .
H10E H -0.039571 0.973027 0.943197 0.092 Uiso 1 1 calc R U . . .
H10F H -0.127979 0.997295 0.910518 0.092 Uiso 1 1 calc R U . . .
C102 C -0.1158(2) 0.73264(17) 0.74003(18) 0.0546(8) Uani 1 1 d . . . . .
H10G H -0.135104 0.709362 0.693380 0.082 Uiso 1 1 calc R U . . .
H10H H -0.172969 0.730057 0.758970 0.082 Uiso 1 1 calc R U . . .
H10I H -0.067340 0.707423 0.752741 0.082 Uiso 1 1 calc R U . . .
C103 C 0.12500(17) 0.61131(12) 0.58846(10) 0.0302(4) Uani 1 1 d . . . . .
C104 C 0.21922(17) 0.61230(13) 0.57450(10) 0.0338(5) Uani 1 1 d . . . . .
C105 C 0.26206(18) 0.55057(15) 0.55792(11) 0.0379(5) Uani 1 1 d . . . . .
H105 H 0.325030 0.551463 0.547656 0.045 Uiso 1 1 calc R U . . .
C106 C 0.21613(18) 0.48763(14) 0.55583(10) 0.0357(5) Uani 1 1 d . . . . .
C107 C 0.12441(17) 0.48726(12) 0.57088(10) 0.0298(4) Uani 1 1 d . . . . .
H107 H 0.093517 0.444707 0.571345 0.036 Uiso 1 1 calc R U . . .
C108 C 0.07562(16) 0.54689(11) 0.58539(9) 0.0266(4) Uani 1 1 d . . . . .
C109 C 0.2705(2) 0.68080(16) 0.57642(13) 0.0492(7) Uani 1 1 d . . . . .
H10J H 0.339991 0.678245 0.577679 0.074 Uiso 1 1 calc R U . . .
H10K H 0.261862 0.723043 0.614608 0.074 Uiso 1 1 calc R U . . .
H10L H 0.242881 0.685577 0.538205 0.074 Uiso 1 1 calc R U . . .
C110 C 0.2625(2) 0.41969(16) 0.53507(14) 0.0486(6) Uani 1 1 d . . . . .
H11A H 0.238736 0.388701 0.489323 0.073 Uiso 1 1 calc R U . . .
H11B H 0.245613 0.393136 0.559156 0.073 Uiso 1 1 calc R U . . .
H11C H 0.333349 0.433111 0.543260 0.073 Uiso 1 1 calc R U . . .
C111 C -0.02913(16) 0.53901(12) 0.59212(10) 0.0302(4) Uani 1 1 d . . . . .
H11D H -0.070931 0.514920 0.549643 0.045 Uiso 1 1 calc R U . . .
H11E H -0.046186 0.587256 0.616042 0.045 Uiso 1 1 calc R U . . .
H11F H -0.038468 0.509714 0.615057 0.045 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 C63 1.982(2) . ?
Ge1 C60 1.986(2) . ?
Ge1 C65 2.0129(19) . ?
Ge1 Ge2 2.5440(3) . ?
Ge2 C64 1.973(2) . ?
Ge2 C62 1.982(2) . ?
Ge2 C010 2.020(2) . ?
Ga1 N2 1.9565(17) . ?
Ga1 N1 1.9636(17) . ?
Ga1 C59 1.977(2) . ?
Ga1 Cl1 2.2292(6) . ?
Ga2 N4 1.9562(17) . ?
Ga2 N3 1.9577(17) . ?
Ga2 C61 1.990(2) . ?
Ga2 Cl2 2.2322(6) . ?
N1 C1 1.331(3) . ?
N1 C6 1.453(3) . ?
N2 C3 1.334(3) . ?
N2 C18 1.446(3) . ?
N3 C30 1.330(3) . ?
N3 C35 1.449(3) . ?
N4 C32 1.330(3) . ?
N4 C47 1.453(2) . ?
C1 C2 1.395(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.401(3) . ?
C3 C5 1.503(3) . ?
C6 C11 1.401(3) . ?
C6 C7 1.407(3) . ?
C7 C8 1.401(4) . ?
C7 C12 1.517(4) . ?
C8 C9 1.367(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.396(3) . ?
C010 C93 1.414(3) . ?
C010 C89 1.416(3) . ?
C11 C15 1.522(4) . ?
C12 C14 1.530(3) . ?
C12 C13 1.541(3) . ?
C15 C17 1.518(4) . ?
C15 C16 1.524(4) . ?
C18 C23 1.403(3) . ?
C18 C19 1.406(3) . ?
C19 C20 1.403(3) . ?
C19 C24 1.515(3) . ?
C20 C21 1.376(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.399(3) . ?
C23 C27 1.523(4) . ?
C24 C26 1.533(3) . ?
C24 C25 1.534(4) . ?
C27 C29 1.518(5) . ?
C27 C28 1.521(4) . ?
C30 C31 1.402(3) . ?
C30 C33 1.512(3) . ?
C31 C32 1.404(3) . ?
C32 C34 1.507(3) . ?
C35 C40 1.400(3) . ?
C35 C36 1.414(3) . ?
C36 C37 1.401(4) . ?
C36 C41 1.515(4) . ?
C37 C38 1.374(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.398(3) . ?
C40 C44 1.523(3) . ?
C41 C43 1.537(4) . ?
C41 C42 1.541(3) . ?
C44 C45 1.497(4) . ?
C44 C46 1.511(4) . ?
C47 C52 1.404(3) . ?
C47 C48 1.405(3) . ?
C48 C49 1.401(3) . ?
C48 C53 1.518(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.386(3) . ?
C51 C52 1.395(3) . ?
C52 C56 1.522(3) . ?
C53 C55 1.536(3) . ?
C53 C54 1.537(3) . ?
C56 C58 1.501(4) . ?
C56 C57 1.519(4) . ?
C59 C60 1.537(3) . ?
C61 C62 1.535(3) . ?
C63 C64 1.551(3) . ?
C65 C66 1.412(3) . ?
C65 C70 1.423(3) . ?
C66 C67 1.403(3) . ?
C66 C71 1.500(3) . ?
C67 C68 1.383(3) . ?
C68 C69 1.383(3) . ?
C69 C70 1.399(3) . ?
C70 C80 1.503(3) . ?
C71 C72 1.402(3) . ?
C71 C76 1.409(3) . ?
C72 C73 1.394(3) . ?
C72 C77 1.504(3) . ?
C73 C74 1.386(3) . ?
C74 C75 1.390(3) . ?
C74 C78 1.513(3) . ?
C75 C76 1.398(3) . ?
C76 C79 1.507(3) . ?
C80 C81 1.400(3) . ?
C80 C85 1.401(3) . ?
C81 C82 1.399(3) . ?
C81 C86 1.510(4) . ?
C82 C83 1.378(4) . ?
C83 C84 1.388(4) . ?
C83 C87 1.516(4) . ?
C84 C85 1.394(3) . ?
C85 C88 1.507(3) . ?
C89 C90 1.404(3) . ?
C89 C94 1.501(3) . ?
C90 C91 1.388(4) . ?
C91 C92 1.384(4) . ?
C92 C93 1.398(3) . ?
C93 C103 1.491(3) . ?
C94 C99 1.397(4) . ?
C94 C95 1.403(3) . ?
C95 C96 1.399(4) . ?
C95 C100 1.511(4) . ?
C96 C97 1.389(4) . ?
C97 C98 1.395(4) . ?
C97 C101 1.502(4) . ?
C98 C99 1.392(4) . ?
C99 C102 1.512(4) . ?
C103 C104 1.409(3) . ?
C103 C108 1.413(3) . ?
C104 C105 1.378(4) . ?
C104 C109 1.509(3) . ?
C105 C106 1.377(4) . ?
C106 C107 1.384(3) . ?
C106 C110 1.509(4) . ?
C107 C108 1.393(3) . ?
C108 C111 1.505(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C63 Ge1 C60 116.75(9) . . ?
C63 Ge1 C65 110.29(9) . . ?
C60 Ge1 C65 106.77(8) . . ?
C63 Ge1 Ge2 71.27(7) . . ?
C60 Ge1 Ge2 132.38(7) . . ?
C65 Ge1 Ge2 113.77(6) . . ?
C64 Ge2 C62 117.51(9) . . ?
C64 Ge2 C010 109.52(9) . . ?
C62 Ge2 C010 107.85(9) . . ?
C64 Ge2 Ge1 71.42(7) . . ?
C62 Ge2 Ge1 130.68(6) . . ?
C010 Ge2 Ge1 114.02(6) . . ?
N2 Ga1 N1 96.38(7) . . ?
N2 Ga1 C59 118.08(8) . . ?
N1 Ga1 C59 120.54(8) . . ?
N2 Ga1 Cl1 102.51(5) . . ?
N1 Ga1 Cl1 102.35(6) . . ?
C59 Ga1 Cl1 113.90(6) . . ?
N4 Ga2 N3 96.40(7) . . ?
N4 Ga2 C61 117.59(8) . . ?
N3 Ga2 C61 120.13(8) . . ?
N4 Ga2 Cl2 102.73(6) . . ?
N3 Ga2 Cl2 101.17(5) . . ?
C61 Ga2 Cl2 115.51(6) . . ?
C1 N1 C6 119.86(17) . . ?
C1 N1 Ga1 118.39(15) . . ?
C6 N1 Ga1 121.35(13) . . ?
C3 N2 C18 119.78(17) . . ?
C3 N2 Ga1 119.10(14) . . ?
C18 N2 Ga1 121.01(13) . . ?
C30 N3 C35 120.20(17) . . ?
C30 N3 Ga2 118.87(14) . . ?
C35 N3 Ga2 120.74(13) . . ?
C32 N4 C47 120.42(17) . . ?
C32 N4 Ga2 119.05(14) . . ?
C47 N4 Ga2 120.40(13) . . ?
N1 C1 C2 124.00(19) . . ?
N1 C1 C4 120.2(2) . . ?
C2 C1 C4 115.77(19) . . ?
C1 C2 C3 129.2(2) . . ?
N2 C3 C2 123.0(2) . . ?
N2 C3 C5 119.32(19) . . ?
C2 C3 C5 117.63(19) . . ?
C11 C6 C7 121.7(2) . . ?
C11 C6 N1 118.2(2) . . ?
C7 C6 N1 120.1(2) . . ?
C8 C7 C6 117.5(2) . . ?
C8 C7 C12 119.2(2) . . ?
C6 C7 C12 123.3(2) . . ?
C9 C8 C7 121.8(3) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
C93 C010 C89 117.28(19) . . ?
C93 C010 Ge2 118.54(16) . . ?
C89 C010 Ge2 124.17(17) . . ?
C10 C11 C6 117.8(2) . . ?
C10 C11 C15 120.9(2) . . ?
C6 C11 C15 121.3(2) . . ?
C7 C12 C14 110.9(2) . . ?
C7 C12 C13 112.4(2) . . ?
C14 C12 C13 110.2(2) . . ?
C17 C15 C11 112.9(2) . . ?
C17 C15 C16 111.0(2) . . ?
C11 C15 C16 111.2(2) . . ?
C23 C18 C19 121.4(2) . . ?
C23 C18 N2 117.85(19) . . ?
C19 C18 N2 120.78(19) . . ?
C20 C19 C18 117.6(2) . . ?
C20 C19 C24 119.6(2) . . ?
C18 C19 C24 122.8(2) . . ?
C21 C20 C19 121.9(2) . . ?
C20 C21 C22 119.5(2) . . ?
C21 C22 C23 121.2(2) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 119.3(2) . . ?
C18 C23 C27 122.3(2) . . ?
C19 C24 C26 110.2(2) . . ?
C19 C24 C25 112.3(2) . . ?
C26 C24 C25 110.3(2) . . ?
C29 C27 C28 110.5(3) . . ?
C29 C27 C23 111.8(3) . . ?
C28 C27 C23 111.5(2) . . ?
N3 C30 C31 123.92(19) . . ?
N3 C30 C33 119.48(19) . . ?
C31 C30 C33 116.58(19) . . ?
C30 C31 C32 128.7(2) . . ?
N4 C32 C31 123.17(19) . . ?
N4 C32 C34 119.82(19) . . ?
C31 C32 C34 117.00(19) . . ?
C40 C35 C36 121.4(2) . . ?
C40 C35 N3 118.23(19) . . ?
C36 C35 N3 120.3(2) . . ?
C37 C36 C35 117.3(2) . . ?
C37 C36 C41 119.2(2) . . ?
C35 C36 C41 123.5(2) . . ?
C38 C37 C36 121.9(2) . . ?
C37 C38 C39 120.1(2) . . ?
C38 C39 C40 120.6(3) . . ?
C39 C40 C35 118.7(2) . . ?
C39 C40 C44 120.1(2) . . ?
C35 C40 C44 121.23(19) . . ?
C36 C41 C43 110.8(2) . . ?
C36 C41 C42 111.7(2) . . ?
C43 C41 C42 109.3(2) . . ?
C45 C44 C46 110.8(2) . . ?
C45 C44 C40 112.8(2) . . ?
C46 C44 C40 113.4(2) . . ?
C52 C47 C48 121.56(18) . . ?
C52 C47 N4 117.84(18) . . ?
C48 C47 N4 120.56(18) . . ?
C49 C48 C47 117.9(2) . . ?
C49 C48 C53 118.56(19) . . ?
C47 C48 C53 123.56(18) . . ?
C50 C49 C48 121.3(2) . . ?
C49 C50 C51 120.0(2) . . ?
C50 C51 C52 121.1(2) . . ?
C51 C52 C47 118.2(2) . . ?
C51 C52 C56 119.9(2) . . ?
C47 C52 C56 121.82(19) . . ?
C48 C53 C55 110.09(19) . . ?
C48 C53 C54 111.59(19) . . ?
C55 C53 C54 110.3(2) . . ?
C58 C56 C57 109.2(3) . . ?
C58 C56 C52 112.7(2) . . ?
C57 C56 C52 111.0(2) . . ?
C60 C59 Ga1 112.29(14) . . ?
C59 C60 Ge1 115.47(15) . . ?
C62 C61 Ga2 112.12(14) . . ?
C61 C62 Ge2 117.24(14) . . ?
C64 C63 Ge1 97.76(14) . . ?
C63 C64 Ge2 98.15(14) . . ?
C66 C65 C70 117.49(17) . . ?
C66 C65 Ge1 119.41(14) . . ?
C70 C65 Ge1 123.10(14) . . ?
C67 C66 C65 120.59(18) . . ?
C67 C66 C71 115.45(18) . . ?
C65 C66 C71 123.77(17) . . ?
C68 C67 C66 120.80(19) . . ?
C69 C68 C67 119.4(2) . . ?
C68 C69 C70 121.3(2) . . ?
C69 C70 C65 120.13(19) . . ?
C69 C70 C80 116.16(18) . . ?
C65 C70 C80 123.48(18) . . ?
C72 C71 C76 119.69(18) . . ?
C72 C71 C66 121.50(18) . . ?
C76 C71 C66 118.49(18) . . ?
C73 C72 C71 119.3(2) . . ?
C73 C72 C77 120.2(2) . . ?
C71 C72 C77 120.5(2) . . ?
C74 C73 C72 121.9(2) . . ?
C73 C74 C75 118.4(2) . . ?
C73 C74 C78 120.7(2) . . ?
C75 C74 C78 120.9(2) . . ?
C74 C75 C76 121.6(2) . . ?
C75 C76 C71 119.14(19) . . ?
C75 C76 C79 118.87(18) . . ?
C71 C76 C79 121.97(18) . . ?
C81 C80 C85 118.9(2) . . ?
C81 C80 C70 121.5(2) . . ?
C85 C80 C70 119.48(19) . . ?
C82 C81 C80 119.4(2) . . ?
C82 C81 C86 118.2(2) . . ?
C80 C81 C86 122.4(2) . . ?
C83 C82 C81 121.9(2) . . ?
C82 C83 C84 118.1(2) . . ?
C82 C83 C87 121.4(3) . . ?
C84 C83 C87 120.5(3) . . ?
C83 C84 C85 121.6(2) . . ?
C84 C85 C80 119.7(2) . . ?
C84 C85 C88 118.9(2) . . ?
C80 C85 C88 121.4(2) . . ?
C90 C89 C010 120.5(2) . . ?
C90 C89 C94 115.5(2) . . ?
C010 C89 C94 123.9(2) . . ?
C91 C90 C89 120.9(2) . . ?
C92 C91 C90 119.3(2) . . ?
C91 C92 C93 120.8(2) . . ?
C92 C93 C010 121.0(2) . . ?
C92 C93 C103 116.1(2) . . ?
C010 C93 C103 122.87(19) . . ?
C99 C94 C95 119.0(2) . . ?
C99 C94 C89 120.7(2) . . ?
C95 C94 C89 120.2(2) . . ?
C96 C95 C94 120.2(2) . . ?
C96 C95 C100 118.3(2) . . ?
C94 C95 C100 121.5(2) . . ?
C97 C96 C95 120.9(3) . . ?
C96 C97 C98 118.0(3) . . ?
C96 C97 C101 120.4(3) . . ?
C98 C97 C101 121.6(3) . . ?
C99 C98 C97 122.1(3) . . ?
C98 C99 C94 119.4(3) . . ?
C98 C99 C102 118.9(3) . . ?
C94 C99 C102 121.7(3) . . ?
C104 C103 C108 119.5(2) . . ?
C104 C103 C93 120.6(2) . . ?
C108 C103 C93 119.7(2) . . ?
C105 C104 C103 119.7(2) . . ?
C105 C104 C109 121.2(2) . . ?
C103 C104 C109 119.1(2) . . ?
C106 C105 C104 121.8(2) . . ?
C105 C106 C107 118.3(2) . . ?
C105 C106 C110 121.1(2) . . ?
C107 C106 C110 120.6(2) . . ?
C106 C107 C108 122.5(2) . . ?
C107 C108 C103 118.0(2) . . ?
C107 C108 C111 119.5(2) . . ?
C103 C108 C111 122.4(2) . . ?

_refine_diff_density_max         2.195
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.068


