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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ab_316m

_database_code_depnum_ccdc_archive 'CCDC 2321151'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-08 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            'C56 H71 Cl Ga Ge N2'
_chemical_formula_weight         949.90

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'

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

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

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

_cell_length_a                   11.3222(11)
_cell_length_b                   12.2948(12)
_cell_length_c                   20.0701(19)
_cell_angle_alpha                98.212(4)
_cell_angle_beta                 91.794(4)
_cell_angle_gamma                114.236(4)
_cell_volume                     2508.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9592
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            191527
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         32.829
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18497
_reflns_number_gt                13581
_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. The GeH$_2$ hydrogen atoms were refined freely.
 Disorder:
 An isopropyl group is disordered over two positions. Its displacement
 parameters were restrained with RIGU and SIMU and those of C15 and C15'
 constrained to be equal due to the atoms' close proximity (EADP).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+0.3058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18497
_refine_ls_number_parameters     598
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_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 0.78246(2) 0.88790(2) 0.28320(2) 0.02077(5) Uani 1 1 d . . . . .
H1A H 0.878(2) 0.977(2) 0.3317(12) 0.037(6) Uiso 1 1 d . . . . .
H1B H 0.815(3) 0.794(3) 0.2821(14) 0.055(8) Uiso 1 1 d . . . . .
Ga1 Ga 0.84538(2) 0.95183(2) 0.17524(2) 0.01527(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70705(4) 0.85857(3) 0.08211(2) 0.02204(8) Uani 1 1 d . . . . .
N1 N 0.91956(13) 1.12055(12) 0.16209(7) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.99898(13) 0.92398(12) 0.15323(7) 0.0170(2) Uani 1 1 d . . . . .
C1 C 1.00345(16) 1.15224(14) 0.11525(8) 0.0188(3) Uani 1 1 d . . . . .
C2 C 1.06092(16) 1.07950(14) 0.08423(8) 0.0193(3) Uani 1 1 d . . . . .
H2 H 1.099603 1.101227 0.044006 0.023 Uiso 1 1 calc R U . . .
C3 C 1.06835(15) 0.97871(14) 0.10522(8) 0.0180(3) Uani 1 1 d . . . . .
C4 C 1.04334(19) 1.27478(16) 0.09473(10) 0.0278(4) Uani 1 1 d . . . . .
H4A H 1.101613 1.282590 0.058858 0.042 Uiso 1 1 calc R U . . .
H4B H 1.088583 1.338173 0.133922 0.042 Uiso 1 1 calc R U . . .
H4C H 0.965757 1.283219 0.078085 0.042 Uiso 1 1 calc R U . . .
C5 C 1.16033(17) 0.93267(16) 0.07198(9) 0.0248(3) Uani 1 1 d . . . . .
H5A H 1.110375 0.857608 0.040136 0.037 Uiso 1 1 calc R U . . .
H5B H 1.211336 0.916851 0.106622 0.037 Uiso 1 1 calc R U . . .
H5C H 1.219124 0.993603 0.047562 0.037 Uiso 1 1 calc R U . . .
C6 C 0.87862(17) 1.20897(14) 0.19596(9) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.77458(18) 1.22542(15) 0.16630(10) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.7399(2) 1.31386(18) 0.20070(11) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.669291 1.326113 0.181810 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8064(3) 1.38325(19) 0.26133(12) 0.0413(5) Uani 1 1 d . . . . .
H9 H 0.782518 1.443766 0.283468 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9075(2) 1.36506(17) 0.28995(10) 0.0355(5) Uani 1 1 d . . . . .
H10 H 0.951801 1.412772 0.332145 0.043 Uiso 1 1 calc R U . . .
C11 C 0.94634(18) 1.27850(15) 0.25854(9) 0.0262(4) Uani 1 1 d . . . . .
C12 C 0.69746(18) 1.15180(16) 0.09982(10) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.738850 1.097764 0.080906 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6971(2) 1.23139(19) 0.04754(11) 0.0359(4) Uani 1 1 d . . . . .
H13A H 0.645356 1.179948 0.005740 0.054 Uiso 1 1 calc R U . . .
H13B H 0.786601 1.278214 0.037958 0.054 Uiso 1 1 calc R U . . .
H13C H 0.659072 1.286816 0.065534 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5568(2) 1.0715(2) 0.11098(13) 0.0420(5) Uani 1 1 d . . . . .
H14A H 0.510502 1.019982 0.068097 0.063 Uiso 1 1 calc R U . . .
H14B H 0.513022 1.122678 0.127656 0.063 Uiso 1 1 calc R U . . .
H14C H 0.557204 1.020613 0.144295 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0607(15) 1.2573(11) 0.2883(7) 0.0272(13) Uani 0.671(15) 1 d . . P A 1
H15 H 1.039102 1.168868 0.277531 0.033 Uiso 0.671(15) 1 calc R U P A 1
C16 C 1.1868(4) 1.3256(4) 0.2606(3) 0.0384(11) Uani 0.671(15) 1 d . U P A 1
H16A H 1.185122 1.286569 0.214233 0.058 Uiso 0.671(15) 1 calc R U P A 1
H16B H 1.258980 1.325656 0.288886 0.058 Uiso 0.671(15) 1 calc R U P A 1
H16C H 1.198668 1.409158 0.260574 0.058 Uiso 0.671(15) 1 calc R U P A 1
C17 C 1.0805(8) 1.2960(10) 0.3668(4) 0.063(2) Uani 0.671(15) 1 d . U P A 1
H17A H 1.113976 1.384325 0.378196 0.095 Uiso 0.671(15) 1 calc R U P A 1
H17B H 1.142835 1.269514 0.385900 0.095 Uiso 0.671(15) 1 calc R U P A 1
H17C H 0.997001 1.258582 0.385472 0.095 Uiso 0.671(15) 1 calc R U P A 1
C15' C 1.058(3) 1.273(2) 0.2948(15) 0.0272(13) Uani 0.329(15) 1 d . . P A 2
H15' H 1.065365 1.199571 0.269843 0.033 Uiso 0.329(15) 1 calc R U P A 2
C16' C 1.1914(9) 1.3822(19) 0.2878(8) 0.070(5) Uani 0.329(15) 1 d . U P A 2
H16D H 1.263404 1.358968 0.294533 0.104 Uiso 0.329(15) 1 calc R U P A 2
H16E H 1.203633 1.452370 0.321995 0.104 Uiso 0.329(15) 1 calc R U P A 2
H16F H 1.189561 1.403147 0.242586 0.104 Uiso 0.329(15) 1 calc R U P A 2
C17' C 1.0501(11) 1.2542(11) 0.3647(8) 0.034(2) Uani 0.329(15) 1 d . U P A 2
H17D H 0.968302 1.184964 0.368254 0.052 Uiso 0.329(15) 1 calc R U P A 2
H17E H 1.052670 1.326894 0.393305 0.052 Uiso 0.329(15) 1 calc R U P A 2
H17F H 1.123627 1.238077 0.379729 0.052 Uiso 0.329(15) 1 calc R U P A 2
C18 C 1.03220(16) 0.84083(15) 0.18502(8) 0.0204(3) Uani 1 1 d . . . . .
C19 C 0.97368(17) 0.71639(16) 0.15917(9) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.9997(2) 0.63862(18) 0.19592(11) 0.0329(4) Uani 1 1 d . . . . .
H20 H 0.960039 0.553895 0.179729 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0810(2) 0.6823(2) 0.25460(13) 0.0428(5) Uani 1 1 d . . . . .
H21 H 1.095948 0.627721 0.279134 0.051 Uiso 1 1 calc R U . . .
C22 C 1.1415(2) 0.8050(2) 0.27832(12) 0.0394(5) Uani 1 1 d . . . . .
H22 H 1.199362 0.834239 0.318606 0.047 Uiso 1 1 calc R U . . .
C23 C 1.11921(18) 0.88721(18) 0.24418(9) 0.0269(4) Uani 1 1 d . . . . .
C24 C 0.88392(17) 0.66319(15) 0.09444(9) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.886314 0.731202 0.071672 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9280(2) 0.58194(18) 0.04622(11) 0.0340(4) Uani 1 1 d . . . . .
H25A H 0.873164 0.554814 0.003068 0.051 Uiso 1 1 calc R U . . .
H25B H 0.920068 0.511437 0.066307 0.051 Uiso 1 1 calc R U . . .
H25C H 1.018933 0.627608 0.038427 0.051 Uiso 1 1 calc R U . . .
C26 C 0.74396(19) 0.59140(17) 0.10937(11) 0.0305(4) Uani 1 1 d . . . . .
H26A H 0.686555 0.560918 0.067000 0.046 Uiso 1 1 calc R U . . .
H26B H 0.716267 0.644155 0.139921 0.046 Uiso 1 1 calc R U . . .
H26C H 0.739342 0.523106 0.130760 0.046 Uiso 1 1 calc R U . . .
C27 C 1.1918(2) 1.0218(2) 0.26954(10) 0.0339(4) Uani 1 1 d . . . . .
H27 H 1.139238 1.062228 0.252287 0.041 Uiso 1 1 calc R U . . .
C28 C 1.3244(3) 1.0728(3) 0.24167(13) 0.0606(8) Uani 1 1 d . . . . .
H28A H 1.311749 1.065495 0.192424 0.091 Uiso 1 1 calc R U . . .
H28B H 1.373805 1.027359 0.252795 0.091 Uiso 1 1 calc R U . . .
H28C H 1.372457 1.158285 0.261921 0.091 Uiso 1 1 calc R U . . .
C29 C 1.2100(2) 1.0544(3) 0.34665(11) 0.0469(6) Uani 1 1 d . . . . .
H29A H 1.251812 1.142646 0.360040 0.070 Uiso 1 1 calc R U . . .
H29B H 1.265028 1.019263 0.364918 0.070 Uiso 1 1 calc R U . . .
H29C H 1.125023 1.022243 0.364477 0.070 Uiso 1 1 calc R U . . .
C30 C 0.61589(16) 0.85222(16) 0.32269(8) 0.0207(3) Uani 1 1 d . . . . .
C31 C 0.60698(17) 0.92681(17) 0.38093(8) 0.0247(3) Uani 1 1 d . . . . .
C32 C 0.49101(19) 0.8925(2) 0.41181(9) 0.0333(4) Uani 1 1 d . . . . .
H32 H 0.485891 0.944041 0.450598 0.040 Uiso 1 1 calc R U . . .
C33 C 0.38372(18) 0.7857(2) 0.38739(10) 0.0322(4) Uani 1 1 d . . . . .
H33 H 0.305816 0.763615 0.409083 0.039 Uiso 1 1 calc R U . . .
C34 C 0.39201(18) 0.71221(18) 0.33111(9) 0.0287(4) Uani 1 1 d . . . . .
H34 H 0.319059 0.638230 0.314171 0.034 Uiso 1 1 calc R U . . .
C35 C 0.50548(16) 0.74390(16) 0.29821(8) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.71455(17) 1.04169(17) 0.41791(9) 0.0257(3) Uani 1 1 d . . . . .
C37 C 0.80194(19) 1.03465(18) 0.46642(9) 0.0282(4) Uani 1 1 d . . . . .
C38 C 0.8879(2) 1.14057(19) 0.50858(9) 0.0332(4) Uani 1 1 d . . . . .
H38 H 0.947560 1.135909 0.541181 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8885(2) 1.25189(19) 0.50414(10) 0.0357(5) Uani 1 1 d . . . . .
C40 C 0.8025(2) 1.25738(19) 0.45593(11) 0.0354(4) Uani 1 1 d . . . . .
H40 H 0.802722 1.333640 0.452189 0.042 Uiso 1 1 calc R U . . .
C41 C 0.71465(19) 1.15377(19) 0.41230(10) 0.0308(4) Uani 1 1 d . . . . .
C42 C 0.7993(2) 0.9144(2) 0.47529(11) 0.0385(5) Uani 1 1 d . . . . .
H42A H 0.813254 0.874223 0.432406 0.058 Uiso 1 1 calc R U . . .
H42B H 0.714666 0.863631 0.489119 0.058 Uiso 1 1 calc R U . . .
H42C H 0.868389 0.926864 0.510133 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9820(3) 1.3647(2) 0.55039(12) 0.0499(6) Uani 1 1 d . . . . .
H43A H 1.062113 1.401970 0.528840 0.075 Uiso 1 1 calc R U . . .
H43B H 1.002513 1.343470 0.593172 0.075 Uiso 1 1 calc R U . . .
H43C H 0.942079 1.421865 0.559230 0.075 Uiso 1 1 calc R U . . .
C44 C 0.6203(2) 1.1638(2) 0.36177(13) 0.0455(5) Uani 1 1 d . . . . .
H44A H 0.634913 1.135399 0.315946 0.068 Uiso 1 1 calc R U . . .
H44B H 0.633351 1.248444 0.365919 0.068 Uiso 1 1 calc R U . . .
H44C H 0.531021 1.114000 0.370511 0.068 Uiso 1 1 calc R U . . .
C45 C 0.49602(16) 0.65165(15) 0.23821(8) 0.0218(3) Uani 1 1 d . . . . .
C46 C 0.51665(18) 0.54958(17) 0.24822(10) 0.0270(4) Uani 1 1 d . . . . .
C47 C 0.48446(19) 0.45399(17) 0.19432(11) 0.0327(4) Uani 1 1 d . . . . .
H47 H 0.497425 0.384623 0.201136 0.039 Uiso 1 1 calc R U . . .
C48 C 0.43426(18) 0.45702(18) 0.13125(11) 0.0333(4) Uani 1 1 d . . . . .
C49 C 0.41464(18) 0.55833(18) 0.12219(10) 0.0297(4) Uani 1 1 d . . . . .
H49 H 0.380762 0.561699 0.079004 0.036 Uiso 1 1 calc R U . . .
C50 C 0.44339(17) 0.65554(16) 0.17489(9) 0.0234(3) Uani 1 1 d . . . . .
C51 C 0.5668(2) 0.5402(2) 0.31635(12) 0.0409(5) Uani 1 1 d . . . . .
H51A H 0.569299 0.461076 0.314367 0.061 Uiso 1 1 calc R U . . .
H51B H 0.509137 0.549061 0.350041 0.061 Uiso 1 1 calc R U . . .
H51C H 0.654734 0.604368 0.329108 0.061 Uiso 1 1 calc R U . . .
C52 C 0.4024(2) 0.3535(2) 0.07340(14) 0.0491(6) Uani 1 1 d . . . . .
H52A H 0.329746 0.347748 0.043108 0.074 Uiso 1 1 calc R U . . .
H52B H 0.378021 0.277748 0.091188 0.074 Uiso 1 1 calc R U . . .
H52C H 0.478769 0.367587 0.048293 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4108(2) 0.75903(19) 0.16400(10) 0.0313(4) Uani 1 1 d . . . . .
H53A H 0.405173 0.762210 0.115540 0.047 Uiso 1 1 calc R U . . .
H53B H 0.478919 0.835162 0.188153 0.047 Uiso 1 1 calc R U . . .
H53C H 0.327066 0.747124 0.181198 0.047 Uiso 1 1 calc R U . . .
C1_1 C 0.6173(3) 0.5995(3) 0.51056(16) 0.0608(8) Uani 1 1 d . . . . .
H1_1 H 0.698799 0.668222 0.517304 0.073 Uiso 1 1 calc R U . . .
C2_1 C 0.5045(3) 0.6133(3) 0.50187(15) 0.0596(7) Uani 1 1 d . . . . .
H2_1 H 0.507370 0.692050 0.503741 0.072 Uiso 1 1 calc R U . . .
C3_1 C 0.3876(3) 0.5144(3) 0.49048(16) 0.0589(7) Uani 1 1 d . . . . .
H3_1 H 0.309441 0.524222 0.483274 0.071 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 C30 1.9725(16) . ?
Ge1 Ga1 2.4381(3) . ?
Ga1 N1 1.9541(13) . ?
Ga1 N2 1.9571(13) . ?
Ga1 Cl1 2.2341(5) . ?
N1 C1 1.340(2) . ?
N1 C6 1.443(2) . ?
N2 C3 1.341(2) . ?
N2 C18 1.442(2) . ?
C1 C2 1.398(2) . ?
C1 C4 1.508(2) . ?
C2 C3 1.397(2) . ?
C3 C5 1.507(2) . ?
C6 C7 1.403(3) . ?
C6 C11 1.411(2) . ?
C7 C8 1.402(3) . ?
C7 C12 1.515(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.390(3) . ?
C11 C15' 1.47(4) . ?
C11 C15 1.541(17) . ?
C12 C14 1.534(3) . ?
C12 C13 1.535(3) . ?
C15 C16 1.501(15) . ?
C15 C17 1.559(15) . ?
C15' C17' 1.45(3) . ?
C15' C16' 1.58(3) . ?
C18 C19 1.403(2) . ?
C18 C23 1.406(3) . ?
C19 C20 1.402(2) . ?
C19 C24 1.509(3) . ?
C20 C21 1.367(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.397(3) . ?
C23 C27 1.513(3) . ?
C24 C26 1.529(2) . ?
C24 C25 1.532(2) . ?
C27 C29 1.528(3) . ?
C27 C28 1.530(3) . ?
C30 C35 1.409(2) . ?
C30 C31 1.412(2) . ?
C31 C32 1.399(3) . ?
C31 C36 1.504(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.398(2) . ?
C35 C45 1.500(2) . ?
C36 C41 1.398(3) . ?
C36 C37 1.403(3) . ?
C37 C38 1.397(3) . ?
C37 C42 1.503(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.380(3) . ?
C39 C43 1.507(3) . ?
C40 C41 1.402(3) . ?
C41 C44 1.504(3) . ?
C45 C50 1.402(2) . ?
C45 C46 1.407(3) . ?
C46 C47 1.395(3) . ?
C46 C51 1.502(3) . ?
C47 C48 1.383(3) . ?
C48 C49 1.387(3) . ?
C48 C52 1.508(3) . ?
C49 C50 1.397(2) . ?
C50 C53 1.504(3) . ?
C1_1 C2_1 1.365(4) . ?
C1_1 C3_1 1.376(4) 2_666 ?
C2_1 C3_1 1.366(4) . ?

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 Ga1 129.19(5) . . ?
N1 Ga1 N2 95.28(6) . . ?
N1 Ga1 Cl1 102.23(4) . . ?
N2 Ga1 Cl1 103.10(4) . . ?
N1 Ga1 Ge1 123.91(4) . . ?
N2 Ga1 Ge1 108.79(4) . . ?
Cl1 Ga1 Ge1 119.281(14) . . ?
C1 N1 C6 118.81(13) . . ?
C1 N1 Ga1 118.19(11) . . ?
C6 N1 Ga1 122.73(10) . . ?
C3 N2 C18 120.72(13) . . ?
C3 N2 Ga1 118.45(11) . . ?
C18 N2 Ga1 120.72(10) . . ?
N1 C1 C2 124.16(14) . . ?
N1 C1 C4 119.48(15) . . ?
C2 C1 C4 116.33(14) . . ?
C3 C2 C1 127.87(14) . . ?
N2 C3 C2 122.86(14) . . ?
N2 C3 C5 119.97(14) . . ?
C2 C3 C5 117.17(14) . . ?
C7 C6 C11 121.39(15) . . ?
C7 C6 N1 120.08(15) . . ?
C11 C6 N1 118.52(16) . . ?
C8 C7 C6 117.88(18) . . ?
C8 C7 C12 118.69(18) . . ?
C6 C7 C12 123.42(15) . . ?
C9 C8 C7 121.2(2) . . ?
C8 C9 C10 120.08(18) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 C6 117.91(19) . . ?
C10 C11 C15' 114.8(9) . . ?
C6 C11 C15' 127.3(9) . . ?
C10 C11 C15 123.0(4) . . ?
C6 C11 C15 119.1(4) . . ?
C7 C12 C14 110.66(17) . . ?
C7 C12 C13 112.49(15) . . ?
C14 C12 C13 109.55(17) . . ?
C16 C15 C11 113.1(10) . . ?
C16 C15 C17 108.2(9) . . ?
C11 C15 C17 110.2(8) . . ?
C17' C15' C11 118(2) . . ?
C17' C15' C16' 110(2) . . ?
C11 C15' C16' 112(2) . . ?
C19 C18 C23 121.29(16) . . ?
C19 C18 N2 120.44(15) . . ?
C23 C18 N2 118.19(15) . . ?
C20 C19 C18 117.92(17) . . ?
C20 C19 C24 118.99(16) . . ?
C18 C19 C24 123.09(15) . . ?
C21 C20 C19 121.31(19) . . ?
C20 C21 C22 120.29(19) . . ?
C21 C22 C23 121.2(2) . . ?
C22 C23 C18 117.96(19) . . ?
C22 C23 C27 120.00(18) . . ?
C18 C23 C27 122.00(16) . . ?
C19 C24 C26 110.66(14) . . ?
C19 C24 C25 111.16(16) . . ?
C26 C24 C25 109.97(15) . . ?
C23 C27 C29 113.13(19) . . ?
C23 C27 C28 111.1(2) . . ?
C29 C27 C28 109.49(18) . . ?
C35 C30 C31 117.63(15) . . ?
C35 C30 Ge1 120.69(12) . . ?
C31 C30 Ge1 121.30(13) . . ?
C32 C31 C30 119.96(17) . . ?
C32 C31 C36 113.41(15) . . ?
C30 C31 C36 126.55(15) . . ?
C33 C32 C31 121.73(17) . . ?
C34 C33 C32 118.64(17) . . ?
C33 C34 C35 121.42(17) . . ?
C34 C35 C30 120.60(16) . . ?
C34 C35 C45 113.53(15) . . ?
C30 C35 C45 125.85(15) . . ?
C41 C36 C37 119.87(17) . . ?
C41 C36 C31 120.14(17) . . ?
C37 C36 C31 119.15(17) . . ?
C38 C37 C36 119.09(19) . . ?
C38 C37 C42 120.20(18) . . ?
C36 C37 C42 120.65(17) . . ?
C39 C38 C37 121.8(2) . . ?
C40 C39 C38 118.41(19) . . ?
C40 C39 C43 120.9(2) . . ?
C38 C39 C43 120.7(2) . . ?
C39 C40 C41 122.0(2) . . ?
C36 C41 C40 118.88(19) . . ?
C36 C41 C44 121.06(19) . . ?
C40 C41 C44 120.0(2) . . ?
C50 C45 C46 119.86(16) . . ?
C50 C45 C35 119.65(16) . . ?
C46 C45 C35 119.41(16) . . ?
C47 C46 C45 118.88(18) . . ?
C47 C46 C51 120.00(19) . . ?
C45 C46 C51 121.06(18) . . ?
C48 C47 C46 122.05(18) . . ?
C47 C48 C49 118.36(18) . . ?
C47 C48 C52 121.1(2) . . ?
C49 C48 C52 120.5(2) . . ?
C48 C49 C50 121.73(19) . . ?
C49 C50 C45 119.10(17) . . ?
C49 C50 C53 119.67(17) . . ?
C45 C50 C53 121.14(16) . . ?
C2_1 C1_1 C3_1 119.7(3) . 2_666 ?
C1_1 C2_1 C3_1 120.2(3) . . ?
C2_1 C3_1 C1_1 120.1(3) . 2_666 ?

_refine_diff_density_max         1.189
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_255am

_database_code_depnum_ccdc_archive 'CCDC 2321152'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-08 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            'C53 H66 Cl Ga Ge N2 P4'
_chemical_formula_weight         1032.71

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'
P P 0.1023 0.0942 '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                   45.016(4)
_cell_length_b                   10.0401(8)
_cell_length_c                   23.3390(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.560(4)
_cell_angle_gamma                90
_cell_volume                     10296.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      37.58

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             4304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.320
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_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            387884
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -81
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         40.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32569
_reflns_number_gt                24718
_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:
 An isopropyl group is disordered over two positions. Its bond lengths were
 restrained to be equal (SADI) and RIGU restraints were applied to the
 displacement parameters of the disordered atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+11.6184P] 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         32569
_refine_ls_number_parameters     596
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.011
_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 0.63192(2) 0.29555(2) 0.30341(2) 0.01338(2) Uani 1 1 d . . . . .
Ga1 Ga 0.61025(2) 0.27640(2) 0.44967(2) 0.01260(2) Uani 1 1 d . . . . .
Cl1 Cl 0.61230(2) 0.06345(3) 0.42832(2) 0.02661(6) Uani 1 1 d . . . . .
P1 P 0.62645(2) 0.42147(3) 0.38364(2) 0.01557(5) Uani 1 1 d . . . . .
P2 P 0.58418(2) 0.46679(4) 0.31467(2) 0.02037(6) Uani 1 1 d . . . . .
P3 P 0.58096(2) 0.28484(4) 0.25996(2) 0.02195(6) Uani 1 1 d . . . . .
P4 P 0.60802(2) 0.46435(4) 0.24136(2) 0.02418(7) Uani 1 1 d . . . . .
N1 N 0.63377(2) 0.28893(9) 0.53062(4) 0.01296(14) Uani 1 1 d . . . . .
N2 N 0.57058(2) 0.30767(11) 0.46723(4) 0.01751(16) Uani 1 1 d . . . . .
C1 C 0.62039(3) 0.26303(12) 0.57516(5) 0.01599(17) Uani 1 1 d . . . . .
C2 C 0.58903(3) 0.24516(15) 0.56860(6) 0.0226(2) Uani 1 1 d . . . . .
H2 H 0.582649 0.206893 0.601154 0.027 Uiso 1 1 calc R U . . .
C3 C 0.56595(3) 0.27656(16) 0.52017(6) 0.0237(2) Uani 1 1 d . . . . .
C4 C 0.63914(3) 0.25579(14) 0.63712(5) 0.0205(2) Uani 1 1 d . . . . .
H4A H 0.651994 0.176058 0.641474 0.031 Uiso 1 1 calc R U . . .
H4B H 0.625582 0.251419 0.664719 0.031 Uiso 1 1 calc R U . . .
H4C H 0.652022 0.335193 0.645392 0.031 Uiso 1 1 calc R U . . .
C5 C 0.53416(4) 0.2775(3) 0.53062(8) 0.0452(5) Uani 1 1 d . . . . .
H5A H 0.523068 0.354457 0.510790 0.068 Uiso 1 1 calc R U . . .
H5B H 0.535009 0.283210 0.572868 0.068 Uiso 1 1 calc R U . . .
H5C H 0.523671 0.195354 0.515030 0.068 Uiso 1 1 calc R U . . .
C6 C 0.66544(2) 0.32524(11) 0.54441(4) 0.01323(15) Uani 1 1 d . . . . .
C7 C 0.68819(2) 0.22703(11) 0.55824(5) 0.01491(16) Uani 1 1 d . . . . .
C8 C 0.71834(3) 0.26960(14) 0.57669(5) 0.0196(2) Uani 1 1 d . . . . .
H8 H 0.733996 0.205168 0.587662 0.024 Uiso 1 1 calc R U . . .
C9 C 0.72588(3) 0.40333(15) 0.57933(6) 0.0225(2) Uani 1 1 d . . . . .
H9 H 0.746478 0.430090 0.592466 0.027 Uiso 1 1 calc R U . . .
C10 C 0.70332(3) 0.49793(13) 0.56277(5) 0.0209(2) Uani 1 1 d . . . . .
H10 H 0.708723 0.589468 0.563416 0.025 Uiso 1 1 calc R U . . .
C11 C 0.67278(3) 0.46163(11) 0.54513(5) 0.01591(17) Uani 1 1 d . . . . .
C12 C 0.68185(3) 0.07842(12) 0.55229(5) 0.01791(18) Uani 1 1 d . . . . .
H12 H 0.659327 0.064754 0.544788 0.021 Uiso 1 1 calc R U . . .
C13 C 0.69655(4) 0.00087(16) 0.60766(6) 0.0269(3) Uani 1 1 d . . . . .
H13A H 0.689733 -0.092026 0.603570 0.040 Uiso 1 1 calc R U . . .
H13B H 0.690576 0.040822 0.641781 0.040 Uiso 1 1 calc R U . . .
H13C H 0.718741 0.004164 0.613079 0.040 Uiso 1 1 calc R U . . .
C14 C 0.69326(4) 0.02373(13) 0.49959(6) 0.0248(2) Uani 1 1 d . . . . .
H14A H 0.681856 0.065324 0.463461 0.037 Uiso 1 1 calc R U . . .
H14B H 0.690240 -0.072949 0.497216 0.037 Uiso 1 1 calc R U . . .
H14C H 0.714961 0.043873 0.504406 0.037 Uiso 1 1 calc R U . . .
C15 C 0.64842(3) 0.56753(12) 0.52894(5) 0.01914(19) Uani 1 1 d . . . . .
H15 H 0.630974 0.526637 0.500464 0.023 Uiso 1 1 calc R U . . .
C16 C 0.63643(4) 0.61353(17) 0.58217(6) 0.0319(3) Uani 1 1 d . . . . .
H16A H 0.620331 0.679776 0.569743 0.048 Uiso 1 1 calc R U . . .
H16B H 0.653084 0.653331 0.611232 0.048 Uiso 1 1 calc R U . . .
H16C H 0.628201 0.536965 0.599651 0.048 Uiso 1 1 calc R U . . .
C17 C 0.65933(5) 0.68680(16) 0.49855(8) 0.0348(3) Uani 1 1 d . . . . .
H17A H 0.666863 0.656071 0.464456 0.052 Uiso 1 1 calc R U . . .
H17B H 0.675765 0.732161 0.526064 0.052 Uiso 1 1 calc R U . . .
H17C H 0.642378 0.748752 0.485605 0.052 Uiso 1 1 calc R U . . .
C18 C 0.54590(3) 0.36069(16) 0.42311(6) 0.0232(2) Uani 1 1 d . . . . .
C19 C 0.52691(3) 0.27343(19) 0.38469(7) 0.0301(3) Uani 1 1 d . . . . .
C20 C 0.50404(4) 0.3305(3) 0.34130(9) 0.0452(5) Uani 1 1 d . . . . .
H20 H 0.491167 0.274160 0.313929 0.054 Uiso 1 1 calc R U . . .
C21 C 0.49975(5) 0.4663(3) 0.33734(9) 0.0513(6) Uani 1 1 d . . . . .
H21 H 0.483954 0.502259 0.307633 0.062 Uiso 1 1 calc R U . . .
C22 C 0.51817(4) 0.5498(2) 0.37610(8) 0.0411(4) Uani 1 1 d . . . . .
H22 H 0.514750 0.643194 0.373204 0.049 Uiso 1 1 calc R U . . .
C23 C 0.54189(3) 0.50003(17) 0.41977(7) 0.0282(3) Uani 1 1 d . . . . .
C24 C 0.52956(3) 0.12273(19) 0.38966(7) 0.0324(3) Uani 1 1 d . . . . .
H24 H 0.546387 0.101277 0.424055 0.039 Uiso 1 1 calc R U . . .
C25 C 0.50013(5) 0.0612(3) 0.40077(13) 0.0603(7) Uani 1 1 d . . . . .
H25A H 0.483407 0.078488 0.366988 0.090 Uiso 1 1 calc R U . . .
H25B H 0.495356 0.100973 0.436048 0.090 Uiso 1 1 calc R U . . .
H25C H 0.502830 -0.035119 0.406378 0.090 Uiso 1 1 calc R U . . .
C26 C 0.53730(5) 0.0591(2) 0.33499(8) 0.0389(4) Uani 1 1 d . . . . .
H26A H 0.521528 0.081986 0.300370 0.058 Uiso 1 1 calc R U . . .
H26B H 0.538287 -0.037930 0.339729 0.058 Uiso 1 1 calc R U . . .
H26C H 0.557025 0.092446 0.329938 0.058 Uiso 1 1 calc R U . . .
C27 C 0.56208(3) 0.59490(16) 0.46210(8) 0.0303(3) Uani 1 1 d D . . . .
H27 H 0.578682 0.539790 0.486305 0.036 Uiso 0.621(8) 1 calc R U P A 1
H27' H 0.583446 0.560550 0.470985 0.036 Uiso 0.379(8) 1 calc R U P A 2
C28 C 0.54541(8) 0.6656(5) 0.50590(17) 0.0396(9) Uani 0.621(8) 1 d D . P A 1
H28A H 0.529547 0.724495 0.484089 0.059 Uiso 0.621(8) 1 calc R U P A 1
H28B H 0.560110 0.718163 0.534104 0.059 Uiso 0.621(8) 1 calc R U P A 1
H28C H 0.536113 0.598448 0.526952 0.059 Uiso 0.621(8) 1 calc R U P A 1
C29 C 0.57782(8) 0.7076(3) 0.43411(14) 0.0316(7) Uani 0.621(8) 1 d D . P A 1
H29A H 0.591709 0.668353 0.411761 0.047 Uiso 0.621(8) 1 calc R U P A 1
H29B H 0.589323 0.764903 0.465133 0.047 Uiso 0.621(8) 1 calc R U P A 1
H29C H 0.562350 0.760673 0.407779 0.047 Uiso 0.621(8) 1 calc R U P A 1
C28' C 0.55096(14) 0.6005(8) 0.5161(2) 0.0417(14) Uani 0.379(8) 1 d D . P A 2
H28D H 0.529253 0.622939 0.506864 0.050 Uiso 0.379(8) 1 calc R U P A 2
H28E H 0.562250 0.668584 0.542088 0.050 Uiso 0.379(8) 1 calc R U P A 2
H28F H 0.553874 0.513609 0.535663 0.050 Uiso 0.379(8) 1 calc R U P A 2
C29' C 0.5608(2) 0.7222(5) 0.4287(3) 0.053(2) Uani 0.379(8) 1 d D . P A 2
H29D H 0.566060 0.705265 0.390792 0.080 Uiso 0.379(8) 1 calc R U P A 2
H29E H 0.575286 0.785858 0.451213 0.080 Uiso 0.379(8) 1 calc R U P A 2
H29F H 0.540183 0.759198 0.422247 0.080 Uiso 0.379(8) 1 calc R U P A 2
C30 C 0.66564(2) 0.18907(11) 0.28714(5) 0.01400(16) Uani 1 1 d . . . . .
C31 C 0.69467(2) 0.24746(12) 0.29588(5) 0.01472(16) Uani 1 1 d . . . . .
C32 C 0.71892(3) 0.17263(13) 0.28438(5) 0.01919(19) Uani 1 1 d . . . . .
H32 H 0.738526 0.211942 0.289632 0.023 Uiso 1 1 calc R U . . .
C33 C 0.71470(3) 0.04172(14) 0.26541(6) 0.0211(2) Uani 1 1 d . . . . .
H33 H 0.731362 -0.008513 0.258071 0.025 Uiso 1 1 calc R U . . .
C34 C 0.68600(3) -0.01568(13) 0.25716(5) 0.01889(19) Uani 1 1 d . . . . .
H34 H 0.683256 -0.105714 0.244610 0.023 Uiso 1 1 calc R U . . .
C35 C 0.66114(2) 0.05683(11) 0.26702(5) 0.01449(16) Uani 1 1 d . . . . .
C36 C 0.70143(2) 0.38594(12) 0.31872(5) 0.01460(16) Uani 1 1 d . . . . .
C37 C 0.70677(3) 0.40936(12) 0.37933(5) 0.01600(17) Uani 1 1 d . . . . .
C38 C 0.71594(3) 0.53597(13) 0.40105(5) 0.0199(2) Uani 1 1 d . . . . .
H38 H 0.719406 0.551711 0.442104 0.024 Uiso 1 1 calc R U . . .
C39 C 0.72011(3) 0.63927(13) 0.36408(6) 0.0219(2) Uani 1 1 d . . . . .
C40 C 0.71431(3) 0.61496(13) 0.30398(6) 0.0214(2) Uani 1 1 d . . . . .
H40 H 0.716741 0.685328 0.278175 0.026 Uiso 1 1 calc R U . . .
C41 C 0.70504(3) 0.49024(13) 0.28062(5) 0.01762(18) Uani 1 1 d . . . . .
C42 C 0.70322(3) 0.30066(14) 0.42137(5) 0.0210(2) Uani 1 1 d . . . . .
H42A H 0.681681 0.291298 0.422438 0.031 Uiso 1 1 calc R U . . .
H42B H 0.714965 0.323012 0.460671 0.031 Uiso 1 1 calc R U . . .
H42C H 0.710705 0.216594 0.408469 0.031 Uiso 1 1 calc R U . . .
C43 C 0.73113(4) 0.77342(16) 0.38885(9) 0.0347(3) Uani 1 1 d . . . . .
H43A H 0.744076 0.813427 0.364735 0.052 Uiso 1 1 calc R U . . .
H43B H 0.742868 0.762614 0.429180 0.052 Uiso 1 1 calc R U . . .
H43C H 0.713623 0.831492 0.388763 0.052 Uiso 1 1 calc R U . . .
C44 C 0.69869(4) 0.46871(16) 0.21524(6) 0.0265(3) Uani 1 1 d . . . . .
H44A H 0.677111 0.447323 0.200897 0.040 Uiso 1 1 calc R U . . .
H44B H 0.711178 0.394867 0.206289 0.040 Uiso 1 1 calc R U . . .
H44C H 0.703648 0.549930 0.195983 0.040 Uiso 1 1 calc R U . . .
C45 C 0.63067(2) -0.00907(11) 0.25502(5) 0.01428(16) Uani 1 1 d . . . . .
C46 C 0.62402(3) -0.10545(12) 0.29394(5) 0.01701(18) Uani 1 1 d . . . . .
C47 C 0.59548(3) -0.16572(13) 0.28187(6) 0.0213(2) Uani 1 1 d . . . . .
H47 H 0.590837 -0.229502 0.308690 0.026 Uiso 1 1 calc R U . . .
C48 C 0.57362(3) -0.13538(13) 0.23183(6) 0.0208(2) Uani 1 1 d . . . . .
C49 C 0.58087(3) -0.04272(12) 0.19294(5) 0.01870(19) Uani 1 1 d . . . . .
H49 H 0.566185 -0.021773 0.158298 0.022 Uiso 1 1 calc R U . . .
C50 C 0.60912(3) 0.02054(11) 0.20327(5) 0.01599(17) Uani 1 1 d . . . . .
C51 C 0.64718(3) -0.14826(15) 0.34746(6) 0.0241(2) Uani 1 1 d . . . . .
H51A H 0.661437 -0.211317 0.335924 0.036 Uiso 1 1 calc R U . . .
H51B H 0.636810 -0.191217 0.375367 0.036 Uiso 1 1 calc R U . . .
H51C H 0.658364 -0.070127 0.365927 0.036 Uiso 1 1 calc R U . . .
C52 C 0.54310(4) -0.20349(18) 0.21989(8) 0.0332(3) Uani 1 1 d . . . . .
H52A H 0.527007 -0.136725 0.217663 0.050 Uiso 1 1 calc R U . . .
H52B H 0.542329 -0.266356 0.251654 0.050 Uiso 1 1 calc R U . . .
H52C H 0.540088 -0.251741 0.182564 0.050 Uiso 1 1 calc R U . . .
C53 C 0.61621(3) 0.11448(14) 0.15773(5) 0.0222(2) Uani 1 1 d . . . . .
H53A H 0.636760 0.096567 0.151960 0.033 Uiso 1 1 calc R U . . .
H53B H 0.615055 0.206550 0.171024 0.033 Uiso 1 1 calc R U . . .
H53C H 0.601432 0.101451 0.120590 0.033 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 C30 1.9600(11) . ?
Ge1 P3 2.3001(4) . ?
Ge1 P1 2.3165(3) . ?
Ge1 P4 2.3344(4) . ?
Ge1 P2 2.8090(4) . ?
Ga1 N2 1.9428(10) . ?
Ga1 N1 1.9586(9) . ?
Ga1 Cl1 2.2018(4) . ?
Ga1 P1 2.3486(3) . ?
P1 P2 2.2557(5) . ?
P2 P4 2.2089(5) . ?
P2 P3 2.2154(5) . ?
P3 P4 2.2694(6) . ?
N1 C1 1.3356(14) . ?
N1 C6 1.4383(14) . ?
N2 C3 1.3341(16) . ?
N2 C18 1.4426(16) . ?
C1 C2 1.3978(17) . ?
C1 C4 1.5093(16) . ?
C2 C3 1.3948(18) . ?
C3 C5 1.5033(19) . ?
C6 C7 1.4078(16) . ?
C6 C11 1.4080(16) . ?
C7 C8 1.3984(16) . ?
C7 C12 1.5198(17) . ?
C8 C9 1.383(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.3949(17) . ?
C11 C15 1.5151(17) . ?
C12 C13 1.5303(18) . ?
C12 C14 1.5341(18) . ?
C15 C17 1.526(2) . ?
C15 C16 1.5297(19) . ?
C18 C19 1.403(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.400(2) . ?
C19 C24 1.520(3) . ?
C20 C21 1.377(4) . ?
C21 C22 1.373(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.523(3) . ?
C24 C26 1.533(3) . ?
C24 C25 1.534(3) . ?
C27 C28' 1.455(6) . ?
C27 C29' 1.491(6) . ?
C27 C29 1.552(3) . ?
C27 C28 1.564(3) . ?
C30 C31 1.4060(15) . ?
C30 C35 1.4082(16) . ?
C31 C32 1.3986(16) . ?
C31 C36 1.4963(16) . ?
C32 C33 1.3868(19) . ?
C33 C34 1.3892(18) . ?
C34 C35 1.3954(16) . ?
C35 C45 1.4935(16) . ?
C36 C37 1.4022(15) . ?
C36 C41 1.4060(16) . ?
C37 C38 1.3972(17) . ?
C37 C42 1.4992(17) . ?
C38 C39 1.3876(19) . ?
C39 C40 1.391(2) . ?
C39 C43 1.507(2) . ?
C40 C41 1.3930(18) . ?
C41 C44 1.5056(18) . ?
C45 C46 1.4033(16) . ?
C45 C50 1.4066(15) . ?
C46 C47 1.3925(18) . ?
C46 C51 1.5050(17) . ?
C47 C48 1.3875(19) . ?
C48 C49 1.3874(18) . ?
C48 C52 1.5056(19) . ?
C49 C50 1.3947(16) . ?
C50 C53 1.5062(17) . ?

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 P3 128.99(3) . . ?
C30 Ge1 P1 132.63(3) . . ?
P3 Ge1 P1 96.355(13) . . ?
C30 Ge1 P4 123.21(3) . . ?
P3 Ge1 P4 58.633(15) . . ?
P1 Ge1 P4 89.406(14) . . ?
C30 Ge1 P2 172.99(3) . . ?
P3 Ge1 P2 50.191(13) . . ?
P1 Ge1 P2 51.120(11) . . ?
P4 Ge1 P2 49.825(12) . . ?
N2 Ga1 N1 96.60(4) . . ?
N2 Ga1 Cl1 106.87(4) . . ?
N1 Ga1 Cl1 103.90(3) . . ?
N2 Ga1 P1 117.97(3) . . ?
N1 Ga1 P1 114.41(3) . . ?
Cl1 Ga1 P1 114.802(14) . . ?
P2 P1 Ge1 75.800(14) . . ?
P2 P1 Ga1 105.027(16) . . ?
Ge1 P1 Ga1 107.142(14) . . ?
P4 P2 P3 61.720(17) . . ?
P4 P2 P1 94.237(19) . . ?
P3 P2 P1 100.612(18) . . ?
P4 P2 Ge1 53.850(12) . . ?
P3 P2 Ge1 52.898(12) . . ?
P1 P2 Ge1 53.080(11) . . ?
P2 P3 P4 59.000(17) . . ?
P2 P3 Ge1 76.911(14) . . ?
P4 P3 Ge1 61.438(14) . . ?
P2 P4 P3 59.280(16) . . ?
P2 P4 Ge1 76.325(14) . . ?
P3 P4 Ge1 59.929(14) . . ?
C1 N1 C6 117.92(9) . . ?
C1 N1 Ga1 119.84(8) . . ?
C6 N1 Ga1 122.25(7) . . ?
C3 N2 C18 119.75(10) . . ?
C3 N2 Ga1 119.57(8) . . ?
C18 N2 Ga1 120.66(8) . . ?
N1 C1 C2 123.74(11) . . ?
N1 C1 C4 120.13(10) . . ?
C2 C1 C4 116.10(10) . . ?
C3 C2 C1 128.04(11) . . ?
N2 C3 C2 124.37(11) . . ?
N2 C3 C5 119.66(12) . . ?
C2 C3 C5 115.95(12) . . ?
C7 C6 C11 121.42(10) . . ?
C7 C6 N1 120.67(10) . . ?
C11 C6 N1 117.90(10) . . ?
C8 C7 C6 117.74(11) . . ?
C8 C7 C12 118.59(11) . . ?
C6 C7 C12 123.63(10) . . ?
C9 C8 C7 121.52(12) . . ?
C10 C9 C8 119.74(11) . . ?
C9 C10 C11 121.32(12) . . ?
C10 C11 C6 118.12(11) . . ?
C10 C11 C15 120.24(11) . . ?
C6 C11 C15 121.62(10) . . ?
C7 C12 C13 112.60(11) . . ?
C7 C12 C14 109.61(10) . . ?
C13 C12 C14 109.65(11) . . ?
C11 C15 C17 112.20(12) . . ?
C11 C15 C16 111.92(10) . . ?
C17 C15 C16 110.28(12) . . ?
C19 C18 C23 122.09(13) . . ?
C19 C18 N2 119.56(13) . . ?
C23 C18 N2 118.35(13) . . ?
C20 C19 C18 117.17(18) . . ?
C20 C19 C24 119.71(16) . . ?
C18 C19 C24 123.09(13) . . ?
C21 C20 C19 121.59(19) . . ?
C22 C21 C20 120.34(16) . . ?
C21 C22 C23 121.19(19) . . ?
C22 C23 C18 117.59(17) . . ?
C22 C23 C27 120.18(16) . . ?
C18 C23 C27 122.23(13) . . ?
C19 C24 C26 112.31(15) . . ?
C19 C24 C25 110.94(17) . . ?
C26 C24 C25 109.49(17) . . ?
C28' C27 C29' 116.0(4) . . ?
C28' C27 C23 108.5(3) . . ?
C29' C27 C23 104.3(4) . . ?
C23 C27 C29 116.46(17) . . ?
C23 C27 C28 113.84(16) . . ?
C29 C27 C28 105.8(2) . . ?
C31 C30 C35 120.22(10) . . ?
C31 C30 Ge1 118.61(8) . . ?
C35 C30 Ge1 121.17(8) . . ?
C32 C31 C30 119.20(11) . . ?
C32 C31 C36 117.44(10) . . ?
C30 C31 C36 123.34(10) . . ?
C33 C32 C31 120.78(11) . . ?
C32 C33 C34 119.76(11) . . ?
C33 C34 C35 121.04(11) . . ?
C34 C35 C30 118.98(10) . . ?
C34 C35 C45 118.34(10) . . ?
C30 C35 C45 122.68(10) . . ?
C37 C36 C41 119.67(11) . . ?
C37 C36 C31 119.48(10) . . ?
C41 C36 C31 120.62(10) . . ?
C38 C37 C36 119.40(11) . . ?
C38 C37 C42 119.34(10) . . ?
C36 C37 C42 121.25(11) . . ?
C39 C38 C37 121.58(11) . . ?
C38 C39 C40 118.33(12) . . ?
C38 C39 C43 120.49(14) . . ?
C40 C39 C43 121.17(14) . . ?
C39 C40 C41 121.79(12) . . ?
C40 C41 C36 119.21(11) . . ?
C40 C41 C44 120.03(12) . . ?
C36 C41 C44 120.76(11) . . ?
C46 C45 C50 119.81(10) . . ?
C46 C45 C35 120.03(10) . . ?
C50 C45 C35 120.08(10) . . ?
C47 C46 C45 119.08(11) . . ?
C47 C46 C51 119.07(11) . . ?
C45 C46 C51 121.83(11) . . ?
C48 C47 C46 121.95(11) . . ?
C49 C48 C47 118.24(11) . . ?
C49 C48 C52 121.23(13) . . ?
C47 C48 C52 120.52(13) . . ?
C48 C49 C50 121.84(11) . . ?
C49 C50 C45 119.01(10) . . ?
C49 C50 C53 119.23(10) . . ?
C45 C50 C53 121.72(10) . . ?

_refine_diff_density_max         1.995
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.103


