# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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#######################################################################

data_cg_056m

_database_code_depnum_ccdc_archive 'CCDC 2144415'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-11 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            'C64 H88 Ga2 I2 N4 Si'
_chemical_formula_weight         1334.71

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'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 '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                   12.1170(4)
_cell_length_b                   12.5132(4)
_cell_length_c                   22.6085(7)
_cell_angle_alpha                87.712(2)
_cell_angle_beta                 81.221(2)
_cell_angle_gamma                68.836(2)
_cell_volume                     3158.86(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9369
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      31.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.889
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_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 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            106341
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         33.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             20663
_reflns_number_gt                15768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+12.6575P] 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         20663
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.66947(2) 0.01968(2) 0.19474(2) 0.02053(6) Uani 1 1 d . . . . .
I2 I 0.29553(2) 0.72358(2) 0.32379(2) 0.02372(6) Uani 1 1 d . . . . .
Ga1 Ga 0.64626(3) 0.19030(3) 0.26402(2) 0.01310(7) Uani 1 1 d . . . . .
Ga2 Ga 0.34269(3) 0.54048(3) 0.26644(2) 0.01426(7) Uani 1 1 d . . . . .
Si1 Si 0.48020(8) 0.35291(8) 0.24319(4) 0.01365(16) Uani 1 1 d . . . . .
N1 N 0.6441(2) 0.1310(2) 0.34451(12) 0.0143(5) Uani 1 1 d . . . . .
N2 N 0.8084(2) 0.1925(2) 0.25217(13) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.2060(2) 0.5020(2) 0.26068(13) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.4186(2) 0.5352(2) 0.17512(13) 0.0144(5) Uani 1 1 d . . . . .
C1 C 0.7488(3) 0.0602(3) 0.35988(15) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.8604(3) 0.0465(3) 0.32650(16) 0.0179(6) Uani 1 1 d . . . . .
H2 H 0.925330 -0.019014 0.335499 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8891(3) 0.1163(3) 0.28180(16) 0.0165(6) Uani 1 1 d . . . . .
C4 C 0.7504(3) -0.0045(3) 0.41762(16) 0.0201(7) Uani 1 1 d . . . . .
H4A H 0.678300 -0.024160 0.426045 0.030 Uiso 1 1 calc R U . . .
H4B H 0.752387 0.043480 0.450365 0.030 Uiso 1 1 calc R U . . .
H4C H 0.821471 -0.074839 0.413995 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0191(3) 0.1051(3) 0.27010(18) 0.0217(7) Uani 1 1 d . . . . .
H5A H 1.067770 0.029873 0.251787 0.033 Uiso 1 1 calc R U . . .
H5B H 1.045788 0.112647 0.307992 0.033 Uiso 1 1 calc R U . . .
H5C H 1.028014 0.165418 0.242953 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5409(3) 0.1615(3) 0.39136(15) 0.0160(6) Uani 1 1 d . . . . .
C7 C 0.4547(3) 0.1106(3) 0.39272(16) 0.0188(6) Uani 1 1 d . . . . .
C8 C 0.3667(3) 0.1310(3) 0.44332(17) 0.0239(7) Uani 1 1 d . . . . .
H8 H 0.308886 0.095511 0.445713 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3622(4) 0.2012(3) 0.48957(17) 0.0264(8) Uani 1 1 d . . . . .
H9 H 0.302988 0.212336 0.523872 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4438(4) 0.2555(3) 0.48613(16) 0.0254(8) Uani 1 1 d . . . . .
H10 H 0.438809 0.305550 0.517769 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5335(3) 0.2381(3) 0.43700(16) 0.0205(7) Uani 1 1 d . . . . .
C12 C 0.4537(3) 0.0350(3) 0.34223(17) 0.0224(7) Uani 1 1 d . . . . .
H12 H 0.498100 0.055619 0.305293 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3269(4) 0.0563(4) 0.3295(2) 0.0320(9) Uani 1 1 d . . . . .
H13A H 0.284330 0.138735 0.325666 0.048 Uiso 1 1 calc R U . . .
H13B H 0.283888 0.027056 0.362600 0.048 Uiso 1 1 calc R U . . .
H13C H 0.331243 0.016685 0.292234 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5192(6) -0.0903(4) 0.3533(3) 0.0585(17) Uani 1 1 d . . . . .
H14A H 0.517806 -0.136462 0.319619 0.088 Uiso 1 1 calc R U . . .
H14B H 0.480056 -0.113083 0.390230 0.088 Uiso 1 1 calc R U . . .
H14C H 0.602354 -0.102730 0.357305 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6152(3) 0.3068(3) 0.43353(18) 0.0242(7) Uani 1 1 d . . . . .
H15 H 0.679014 0.278495 0.398146 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5398(4) 0.4335(3) 0.42345(18) 0.0261(8) Uani 1 1 d . . . . .
H16A H 0.590541 0.479744 0.421462 0.039 Uiso 1 1 calc R U . . .
H16B H 0.473944 0.461289 0.456689 0.039 Uiso 1 1 calc R U . . .
H16C H 0.507295 0.439793 0.385821 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6752(4) 0.2956(4) 0.4895(2) 0.0358(10) Uani 1 1 d . . . . .
H17A H 0.723487 0.215004 0.494801 0.054 Uiso 1 1 calc R U . . .
H17B H 0.613764 0.323548 0.524559 0.054 Uiso 1 1 calc R U . . .
H17C H 0.726871 0.341183 0.484815 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8399(3) 0.2688(3) 0.20873(16) 0.0176(6) Uani 1 1 d . . . . .
C19 C 0.7984(3) 0.3869(3) 0.22489(17) 0.0191(7) Uani 1 1 d . . . . .
C20 C 0.8218(3) 0.4624(3) 0.18233(19) 0.0245(7) Uani 1 1 d . . . . .
H20 H 0.795134 0.541518 0.192460 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8826(4) 0.4254(3) 0.12578(19) 0.0279(8) Uani 1 1 d . . . . .
H21 H 0.896137 0.478804 0.097224 0.034 Uiso 1 1 calc R U . . .
C22 C 0.9238(3) 0.3101(3) 0.11100(18) 0.0247(7) Uani 1 1 d . . . . .
H22 H 0.966758 0.284806 0.072250 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9037(3) 0.2297(3) 0.15181(17) 0.0202(7) Uani 1 1 d . . . . .
C24 C 0.7367(3) 0.4302(3) 0.28757(17) 0.0203(7) Uani 1 1 d . . . . .
H24 H 0.682225 0.387365 0.301523 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6606(3) 0.5584(3) 0.2903(2) 0.0275(8) Uani 1 1 d . . . . .
H25A H 0.713191 0.602962 0.284129 0.041 Uiso 1 1 calc R U . . .
H25B H 0.610756 0.577952 0.329610 0.041 Uiso 1 1 calc R U . . .
H25C H 0.609232 0.576134 0.259006 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8292(3) 0.4044(3) 0.33056(19) 0.0255(8) Uani 1 1 d . . . . .
H26A H 0.873929 0.321628 0.330556 0.038 Uiso 1 1 calc R U . . .
H26B H 0.788100 0.430452 0.371069 0.038 Uiso 1 1 calc R U . . .
H26C H 0.884553 0.444464 0.317528 0.038 Uiso 1 1 calc R U . . .
C27 C 0.9539(3) 0.1040(3) 0.13167(17) 0.0225(7) Uani 1 1 d . . . . .
H27 H 0.935486 0.056934 0.165870 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8959(4) 0.0860(4) 0.07881(18) 0.0309(9) Uani 1 1 d . . . . .
H28A H 0.919166 0.126116 0.043785 0.046 Uiso 1 1 calc R U . . .
H28B H 0.808648 0.116575 0.089558 0.046 Uiso 1 1 calc R U . . .
H28C H 0.922954 0.003957 0.069409 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0906(4) 0.0625(4) 0.1135(2) 0.0350(10) Uani 1 1 d . . . . .
H29A H 1.109836 0.103339 0.077914 0.053 Uiso 1 1 calc R U . . .
H29B H 1.121815 -0.020023 0.104700 0.053 Uiso 1 1 calc R U . . .
H29C H 1.127191 0.077724 0.146479 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2359(3) 0.3873(3) 0.24422(15) 0.0163(6) Uani 1 1 d . . . . .
C31 C 0.3520(3) 0.3129(3) 0.23200(15) 0.0153(6) Uani 1 1 d . . . . .
H31 H 0.367159 0.238112 0.217268 0.018 Uiso 1 1 calc R U . . .
C32 C 0.5022(3) 0.4335(3) 0.17024(15) 0.0143(6) Uani 1 1 d . . . . .
C33 C 0.1342(3) 0.3482(3) 0.23900(17) 0.0209(7) Uani 1 1 d . . . . .
H33A H 0.074263 0.407087 0.219054 0.031 Uiso 1 1 calc R U . . .
H33B H 0.097451 0.335366 0.279046 0.031 Uiso 1 1 calc R U . . .
H33C H 0.164433 0.276623 0.215494 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5861(3) 0.3868(3) 0.11432(16) 0.0199(7) Uani 1 1 d . . . . .
H34A H 0.575837 0.317657 0.101359 0.030 Uiso 1 1 calc R U . . .
H34B H 0.668611 0.367781 0.121785 0.030 Uiso 1 1 calc R U . . .
H34C H 0.569270 0.444400 0.082951 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0885(3) 0.5662(3) 0.29164(15) 0.0156(6) Uani 1 1 d . . . . .
C36 C 0.0551(3) 0.5413(3) 0.35160(16) 0.0188(6) Uani 1 1 d . . . . .
C37 C -0.0571(3) 0.6079(3) 0.38105(16) 0.0212(7) Uani 1 1 d . . . . .
H37 H -0.080868 0.591741 0.421382 0.025 Uiso 1 1 calc R U . . .
C38 C -0.1348(3) 0.6974(3) 0.35263(17) 0.0234(7) Uani 1 1 d . . . . .
H38 H -0.211825 0.740973 0.373068 0.028 Uiso 1 1 calc R U . . .
C39 C -0.0996(3) 0.7230(3) 0.29422(17) 0.0210(7) Uani 1 1 d . . . . .
H39 H -0.152703 0.785330 0.275192 0.025 Uiso 1 1 calc R U . . .
C40 C 0.0118(3) 0.6592(3) 0.26287(16) 0.0172(6) Uani 1 1 d . . . . .
C41 C 0.1390(3) 0.4477(3) 0.38606(16) 0.0217(7) Uani 1 1 d . . . . .
H41 H 0.211757 0.404510 0.357325 0.026 Uiso 1 1 calc R U . . .
C42 C 0.0822(4) 0.3621(3) 0.4135(2) 0.0296(8) Uani 1 1 d . . . . .
H42A H 0.062094 0.324859 0.381526 0.044 Uiso 1 1 calc R U . . .
H42B H 0.009239 0.402816 0.441009 0.044 Uiso 1 1 calc R U . . .
H42C H 0.138862 0.304011 0.435382 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1792(4) 0.5005(4) 0.4351(2) 0.0333(9) Uani 1 1 d . . . . .
H43A H 0.221061 0.550219 0.416745 0.050 Uiso 1 1 calc R U . . .
H43B H 0.233108 0.439231 0.456732 0.050 Uiso 1 1 calc R U . . .
H43C H 0.108935 0.545684 0.463030 0.050 Uiso 1 1 calc R U . . .
C44 C 0.0474(3) 0.6937(3) 0.19983(16) 0.0199(7) Uani 1 1 d . . . . .
H44 H 0.125805 0.634390 0.183118 0.024 Uiso 1 1 calc R U . . .
C45 C -0.0434(4) 0.6994(4) 0.15829(18) 0.0271(8) Uani 1 1 d . . . . .
H45A H -0.016252 0.721349 0.118176 0.041 Uiso 1 1 calc R U . . .
H45B H -0.121496 0.756351 0.174012 0.041 Uiso 1 1 calc R U . . .
H45C H -0.050455 0.624112 0.156140 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0649(4) 0.8089(3) 0.20024(19) 0.0287(8) Uani 1 1 d . . . . .
H46A H 0.089472 0.828549 0.159201 0.043 Uiso 1 1 calc R U . . .
H46B H 0.126859 0.803342 0.224689 0.043 Uiso 1 1 calc R U . . .
H46C H -0.010508 0.868499 0.217084 0.043 Uiso 1 1 calc R U . . .
C47 C 0.3819(3) 0.6079(3) 0.12495(15) 0.0156(6) Uani 1 1 d . . . . .
C48 C 0.3244(3) 0.5756(3) 0.08311(15) 0.0168(6) Uani 1 1 d . . . . .
C49 C 0.2774(3) 0.6559(3) 0.03974(16) 0.0217(7) Uani 1 1 d . . . . .
H49 H 0.234968 0.637729 0.012046 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2918(3) 0.7609(3) 0.03654(16) 0.0235(7) Uani 1 1 d . . . . .
H50 H 0.259346 0.814057 0.006867 0.028 Uiso 1 1 calc R U . . .
C51 C 0.3535(3) 0.7884(3) 0.07668(16) 0.0219(7) Uani 1 1 d . . . . .
H51 H 0.365819 0.859287 0.073143 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3976(3) 0.7143(3) 0.12196(15) 0.0171(6) Uani 1 1 d . . . . .
C53 C 0.3151(3) 0.4571(3) 0.07986(16) 0.0203(7) Uani 1 1 d . . . . .
H53 H 0.355134 0.409697 0.112555 0.024 Uiso 1 1 calc R U . . .
C54 C 0.1878(3) 0.4590(4) 0.0871(2) 0.0282(8) Uani 1 1 d . . . . .
H54A H 0.144910 0.509947 0.057388 0.042 Uiso 1 1 calc R U . . .
H54B H 0.147066 0.486814 0.127408 0.042 Uiso 1 1 calc R U . . .
H54C H 0.189235 0.381310 0.081079 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3821(4) 0.3980(3) 0.01945(18) 0.0264(8) Uani 1 1 d . . . . .
H55A H 0.339229 0.438336 -0.012982 0.040 Uiso 1 1 calc R U . . .
H55B H 0.386439 0.318202 0.019949 0.040 Uiso 1 1 calc R U . . .
H55C H 0.463279 0.399738 0.013019 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4679(3) 0.7458(3) 0.16392(16) 0.0192(6) Uani 1 1 d . . . . .
H56 H 0.469926 0.696525 0.199978 0.023 Uiso 1 1 calc R U . . .
C57 C 0.4113(4) 0.8709(3) 0.18516(19) 0.0276(8) Uani 1 1 d . . . . .
H57A H 0.419631 0.920906 0.151616 0.041 Uiso 1 1 calc R U . . .
H57B H 0.451771 0.883202 0.217207 0.041 Uiso 1 1 calc R U . . .
H57C H 0.326272 0.888945 0.200264 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5973(4) 0.7199(4) 0.13387(19) 0.0280(8) Uani 1 1 d . . . . .
H58A H 0.634846 0.638194 0.123320 0.042 Uiso 1 1 calc R U . . .
H58B H 0.642042 0.739801 0.161528 0.042 Uiso 1 1 calc R U . . .
H58C H 0.597659 0.765294 0.097533 0.042 Uiso 1 1 calc R U . . .
C1_1 C 0.9667(4) -0.0791(4) 0.5349(2) 0.0399(11) Uani 1 1 d . . . . .
H1_1 H 0.943693 -0.133825 0.558826 0.048 Uiso 1 1 calc R U . . .
C2_1 C 0.9332(4) 0.0316(4) 0.5556(2) 0.0377(10) Uani 1 1 d . . . . .
H2_1 H 0.887067 0.053467 0.593989 0.045 Uiso 1 1 calc R U . . .
C3_1 C 0.9662(4) 0.1101(4) 0.5208(2) 0.0424(12) Uani 1 1 d . . . . .
H3_1 H 0.942698 0.186590 0.535223 0.051 Uiso 1 1 calc R U . . .
C1_2 C 0.6085(6) 0.9211(5) -0.0247(3) 0.0561(15) Uani 1 1 d . . . . .
H1_2 H 0.683752 0.867357 -0.041767 0.067 Uiso 1 1 calc R U . . .
C2_2 C 0.5087(7) 0.9393(5) -0.0517(3) 0.0562(16) Uani 1 1 d . . . . .
H2_2 H 0.514483 0.897270 -0.086854 0.067 Uiso 1 1 calc R U . . .
C3_2 C 0.4004(6) 1.0189(5) -0.0272(3) 0.0560(16) Uani 1 1 d . . . . .
H3_2 H 0.331609 1.032813 -0.045901 0.067 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
I1 Ga1 2.6058(4) . ?
I2 Ga2 2.5145(4) . ?
Ga1 N1 1.938(3) . ?
Ga1 N2 1.952(3) . ?
Ga1 Si1 2.3805(9) . ?
Ga2 N3 1.908(3) . ?
Ga2 N4 2.121(3) . ?
Ga2 Si1 2.3599(9) . ?
Si1 C31 1.849(3) . ?
Si1 C32 1.932(3) . ?
N1 C1 1.347(4) . ?
N1 C6 1.454(4) . ?
N2 C3 1.338(4) . ?
N2 C18 1.447(4) . ?
N3 C30 1.398(4) . ?
N3 C35 1.441(4) . ?
N4 C32 1.306(4) . ?
N4 C47 1.446(4) . ?
C1 C2 1.400(5) . ?
C1 C4 1.507(5) . ?
C2 C3 1.394(5) . ?
C3 C5 1.513(5) . ?
C6 C7 1.403(5) . ?
C6 C11 1.408(5) . ?
C7 C8 1.402(5) . ?
C7 C12 1.516(5) . ?
C8 C9 1.375(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.394(5) . ?
C11 C15 1.519(5) . ?
C12 C14 1.511(6) . ?
C12 C13 1.532(5) . ?
C15 C17 1.530(6) . ?
C15 C16 1.545(5) . ?
C18 C23 1.402(5) . ?
C18 C19 1.421(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.519(5) . ?
C20 C21 1.380(6) . ?
C21 C22 1.382(6) . ?
C22 C23 1.399(5) . ?
C23 C27 1.528(5) . ?
C24 C25 1.532(5) . ?
C24 C26 1.533(5) . ?
C27 C28 1.538(6) . ?
C27 C29 1.539(5) . ?
C30 C31 1.371(4) . ?
C30 C33 1.503(5) . ?
C32 C34 1.487(5) . ?
C35 C40 1.409(5) . ?
C35 C36 1.410(5) . ?
C36 C37 1.392(5) . ?
C36 C41 1.524(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.386(5) . ?
C39 C40 1.392(5) . ?
C40 C44 1.517(5) . ?
C41 C42 1.534(5) . ?
C41 C43 1.535(6) . ?
C44 C46 1.530(5) . ?
C44 C45 1.534(5) . ?
C47 C48 1.407(5) . ?
C47 C52 1.409(5) . ?
C48 C49 1.405(5) . ?
C48 C53 1.532(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.385(5) . ?
C51 C52 1.388(5) . ?
C52 C56 1.516(5) . ?
C53 C54 1.518(5) . ?
C53 C55 1.543(5) . ?
C56 C57 1.529(5) . ?
C56 C58 1.533(5) . ?
C1_1 C2_1 1.374(7) . ?
C1_1 C3_1 1.377(7) 2_756 ?
C2_1 C3_1 1.367(7) . ?
C1_2 C2_2 1.380(8) . ?
C1_2 C3_2 1.387(9) 2_675 ?
C2_2 C3_2 1.378(10) . ?

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
N1 Ga1 N2 98.05(12) . . ?
N1 Ga1 Si1 118.33(8) . . ?
N2 Ga1 Si1 121.50(9) . . ?
N1 Ga1 I1 105.54(8) . . ?
N2 Ga1 I1 102.02(8) . . ?
Si1 Ga1 I1 109.21(3) . . ?
N3 Ga2 N4 101.39(11) . . ?
N3 Ga2 Si1 94.14(9) . . ?
N4 Ga2 Si1 71.98(8) . . ?
N3 Ga2 I2 113.99(8) . . ?
N4 Ga2 I2 116.84(8) . . ?
Si1 Ga2 I2 146.41(3) . . ?
C31 Si1 C32 101.48(14) . . ?
C31 Si1 Ga2 87.76(10) . . ?
C32 Si1 Ga2 77.57(10) . . ?
C31 Si1 Ga1 111.69(11) . . ?
C32 Si1 Ga1 117.02(10) . . ?
Ga2 Si1 Ga1 150.90(4) . . ?
C1 N1 C6 116.5(3) . . ?
C1 N1 Ga1 117.4(2) . . ?
C6 N1 Ga1 126.0(2) . . ?
C3 N2 C18 122.3(3) . . ?
C3 N2 Ga1 117.8(2) . . ?
C18 N2 Ga1 119.7(2) . . ?
C30 N3 C35 120.4(3) . . ?
C30 N3 Ga2 112.8(2) . . ?
C35 N3 Ga2 122.6(2) . . ?
C32 N4 C47 124.2(3) . . ?
C32 N4 Ga2 101.8(2) . . ?
C47 N4 Ga2 133.1(2) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C4 120.0(3) . . ?
C2 C1 C4 116.3(3) . . ?
C3 C2 C1 128.7(3) . . ?
N2 C3 C2 123.7(3) . . ?
N2 C3 C5 120.7(3) . . ?
C2 C3 C5 115.6(3) . . ?
C7 C6 C11 121.0(3) . . ?
C7 C6 N1 120.6(3) . . ?
C11 C6 N1 118.3(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 119.4(3) . . ?
C6 C7 C12 122.7(3) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 C10 119.9(4) . . ?
C9 C10 C11 121.1(4) . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C15 118.7(3) . . ?
C6 C11 C15 122.8(3) . . ?
C14 C12 C7 111.7(3) . . ?
C14 C12 C13 111.2(4) . . ?
C7 C12 C13 112.4(3) . . ?
C11 C15 C17 112.8(4) . . ?
C11 C15 C16 108.0(3) . . ?
C17 C15 C16 110.6(3) . . ?
C23 C18 C19 120.9(3) . . ?
C23 C18 N2 121.8(3) . . ?
C19 C18 N2 117.3(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 120.1(3) . . ?
C18 C19 C24 121.8(3) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.5(4) . . ?
C21 C22 C23 121.5(4) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C27 117.7(3) . . ?
C18 C23 C27 123.9(3) . . ?
C19 C24 C25 113.3(3) . . ?
C19 C24 C26 110.2(3) . . ?
C25 C24 C26 109.9(3) . . ?
C23 C27 C28 110.8(3) . . ?
C23 C27 C29 110.9(3) . . ?
C28 C27 C29 109.5(3) . . ?
C31 C30 N3 122.6(3) . . ?
C31 C30 C33 120.4(3) . . ?
N3 C30 C33 116.9(3) . . ?
C30 C31 Si1 122.3(3) . . ?
N4 C32 C34 124.0(3) . . ?
N4 C32 Si1 107.7(2) . . ?
C34 C32 Si1 127.8(2) . . ?
C40 C35 C36 120.7(3) . . ?
C40 C35 N3 119.1(3) . . ?
C36 C35 N3 119.9(3) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 C41 118.8(3) . . ?
C35 C36 C41 122.5(3) . . ?
C38 C37 C36 121.2(3) . . ?
C37 C38 C39 119.7(3) . . ?
C38 C39 C40 121.4(3) . . ?
C39 C40 C35 118.4(3) . . ?
C39 C40 C44 119.1(3) . . ?
C35 C40 C44 122.5(3) . . ?
C36 C41 C42 112.3(3) . . ?
C36 C41 C43 110.5(3) . . ?
C42 C41 C43 110.1(3) . . ?
C40 C44 C46 111.0(3) . . ?
C40 C44 C45 112.5(3) . . ?
C46 C44 C45 109.7(3) . . ?
C48 C47 C52 121.6(3) . . ?
C48 C47 N4 120.1(3) . . ?
C52 C47 N4 118.1(3) . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 C53 118.0(3) . . ?
C47 C48 C53 124.4(3) . . ?
C50 C49 C48 121.4(3) . . ?
C49 C50 C51 119.9(3) . . ?
C50 C51 C52 121.3(3) . . ?
C51 C52 C47 118.3(3) . . ?
C51 C52 C56 119.8(3) . . ?
C47 C52 C56 121.8(3) . . ?
C54 C53 C48 114.3(3) . . ?
C54 C53 C55 108.3(3) . . ?
C48 C53 C55 109.8(3) . . ?
C52 C56 C57 112.9(3) . . ?
C52 C56 C58 110.2(3) . . ?
C57 C56 C58 110.1(3) . . ?
C2_1 C1_1 C3_1 119.6(5) . 2_756 ?
C3_1 C2_1 C1_1 120.0(5) . . ?
C2_1 C3_1 C1_1 120.4(5) . 2_756 ?
C2_2 C1_2 C3_2 120.3(7) . 2_675 ?
C3_2 C2_2 C1_2 119.4(6) . . ?
C2_2 C3_2 C1_2 120.4(6) . 2_675 ?

_refine_diff_density_max         2.026
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_jus_165m

_database_code_depnum_ccdc_archive 'CCDC 2144418'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-11 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            'C58 H85 Br2 Ga2 N5 Si'
_chemical_formula_weight         1179.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
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           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                   23.796(3)
_cell_length_b                   10.9213(12)
_cell_length_c                   23.597(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.872(3)
_cell_angle_gamma                90
_cell_volume                     6041.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      80.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    3.117
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_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            89420
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.771
_diffrn_reflns_theta_max         80.635
_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             6604
_reflns_number_gt                6567
_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(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. Si-H hydrogen atom was refines freely.
 Disorder:
 The molecule is disordered over a two-fold rotational axis. The 
 corresponding atoms of the phenyl ring were restrained to lie on a mutual
 plane (FLAT). The anisotropic displacement parameters of the atoms and
 those of the bonded iPr group were restrained with RIGU. To overcome 
 correlations ISOR restraints (sigma 0.01) were applied to the anisotropic
 displacement parameters of C6 and C6'. Space group Cc was tried but the
 disorder still prevails.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.8204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6604
_refine_ls_number_parameters     450
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_restrained_S_all      1.357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.46651(2) 0.56920(3) 0.14175(2) 0.02416(9) Uani 1 1 d . . . . .
Ga1 Ga 0.49823(2) 0.36248(3) 0.15815(2) 0.01863(9) Uani 1 1 d . . . . .
Si1 Si 0.48533(6) 0.26712(14) 0.24888(8) 0.0200(4) Uani 0.5 1 d . . P A -3
H1 H 0.527(3) 0.168(6) 0.253(3) 0.024(17) Uiso 0.5 1 d . . P B -3
N3 N 0.4197(3) 0.1984(7) 0.2427(3) 0.0382(15) Uani 0.5 1 d . . P A -3
H4 H 0.397(5) 0.255(10) 0.249(5) 0.07(3) Uiso 0.5 1 d . . P C -3
H3 H 0.412(5) 0.150(11) 0.216(5) 0.08(4) Uiso 0.5 1 d . . P D -3
N1 N 0.56706(10) 0.3610(2) 0.12333(11) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.45017(10) 0.2761(2) 0.09420(10) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.56094(13) 0.3716(3) 0.06616(14) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.50956(14) 0.3497(3) 0.02910(13) 0.0282(6) Uani 1 1 d . . . . .
H2 H 0.508024 0.376322 -0.009456 0.034 Uiso 1 1 calc R U . . .
C3 C 0.46032(13) 0.2941(3) 0.04110(12) 0.0237(6) Uani 1 1 d . . . . .
C4 C 0.61186(18) 0.4064(4) 0.0393(2) 0.0509(11) Uani 1 1 d . . . . .
H4A H 0.601049 0.406259 -0.002660 0.076 Uiso 1 1 calc R U . . .
H4B H 0.642649 0.347191 0.050834 0.076 Uiso 1 1 calc R U . . .
H4C H 0.624953 0.488365 0.052378 0.076 Uiso 1 1 calc R U . . .
C5 C 0.41748(16) 0.2501(4) -0.00960(14) 0.0367(8) Uani 1 1 d . . . . .
H5A H 0.430626 0.272051 -0.045419 0.055 Uiso 1 1 calc R U . . .
H5B H 0.380472 0.288778 -0.008740 0.055 Uiso 1 1 calc R U . . .
H5C H 0.413554 0.160971 -0.007521 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6223(6) 0.3593(14) 0.1647(4) 0.021(2) Uani 0.5 1 d . U P E 1
C7 C 0.6490(3) 0.2470(7) 0.1778(3) 0.0291(14) Uani 0.5 1 d . . P E 1
C8 C 0.7055(4) 0.2477(9) 0.2075(4) 0.040(2) Uani 0.5 1 d . . P E 1
H8 H 0.724558 0.172055 0.216603 0.048 Uiso 0.5 1 calc R U P E 1
C9 C 0.7340(7) 0.3562(16) 0.2238(7) 0.035(3) Uani 0.5 1 d . . P E 1
H9 H 0.772656 0.354679 0.242548 0.042 Uiso 0.5 1 calc R U P E 1
C10 C 0.7059(12) 0.466(2) 0.2126(12) 0.028(3) Uani 0.5 1 d . . P E 1
H10 H 0.722300 0.542282 0.226096 0.034 Uiso 0.5 1 calc R U P E 1
C11 C 0.6495(12) 0.456(2) 0.1787(13) 0.027(4) Uani 0.5 1 d . . P E 1
C12 C 0.6186(3) 0.1261(6) 0.1630(4) 0.0368(15) Uani 0.5 1 d . . P E 1
H12 H 0.576752 0.142294 0.158621 0.044 Uiso 0.5 1 calc R U P E 1
C13 C 0.6300(6) 0.0779(11) 0.1062(5) 0.060(3) Uani 0.5 1 d . . P E 1
H13A H 0.615159 0.135807 0.075586 0.090 Uiso 0.5 1 calc R U P E 1
H13B H 0.611033 -0.001462 0.098248 0.090 Uiso 0.5 1 calc R U P E 1
H13C H 0.671173 0.067843 0.107920 0.090 Uiso 0.5 1 calc R U P E 1
C14 C 0.6334(4) 0.0309(7) 0.2104(4) 0.049(2) Uani 0.5 1 d . . P E 1
H14A H 0.605144 -0.035119 0.204586 0.073 Uiso 0.5 1 calc R U P E 1
H14B H 0.633260 0.069460 0.247871 0.073 Uiso 0.5 1 calc R U P E 1
H14C H 0.671365 -0.002771 0.209198 0.073 Uiso 0.5 1 calc R U P E 1
C6' C 0.6262(6) 0.3555(13) 0.1486(4) 0.0177(19) Uani 0.5 1 d . U P E 2
C7' C 0.6555(3) 0.2423(7) 0.1498(3) 0.0313(14) Uani 0.5 1 d . . P E 2
C8' C 0.7106(4) 0.2363(9) 0.1807(4) 0.0378(19) Uani 0.5 1 d . . P E 2
H8' H 0.731096 0.161556 0.181471 0.045 Uiso 0.5 1 calc R U P E 2
C9' C 0.7355(8) 0.3331(17) 0.2094(7) 0.038(3) Uani 0.5 1 d . . P E 2
H9' H 0.772737 0.324950 0.231282 0.045 Uiso 0.5 1 calc R U P E 2
C10' C 0.7078(14) 0.445(2) 0.2077(14) 0.035(4) Uani 0.5 1 d . . P E 2
H10' H 0.728951 0.510733 0.227242 0.042 Uiso 0.5 1 calc R U P E 2
C11' C 0.6517(12) 0.472(2) 0.1802(11) 0.024(3) Uani 0.5 1 d . . P E 2
C12' C 0.6298(4) 0.1283(9) 0.1198(6) 0.051(2) Uani 0.5 1 d . . P E 2
H12' H 0.588609 0.145001 0.104802 0.061 Uiso 0.5 1 calc R U P E 2
C13' C 0.6594(5) 0.0996(10) 0.0677(5) 0.070(3) Uani 0.5 1 d . . P E 2
H13D H 0.642871 0.025192 0.048494 0.105 Uiso 0.5 1 calc R U P E 2
H13E H 0.700324 0.087253 0.081148 0.105 Uiso 0.5 1 calc R U P E 2
H13F H 0.653799 0.168282 0.040601 0.105 Uiso 0.5 1 calc R U P E 2
C14' C 0.6333(6) 0.0179(8) 0.1572(6) 0.078(4) Uani 0.5 1 d . . P E 2
H14D H 0.611851 -0.049313 0.136059 0.118 Uiso 0.5 1 calc R U P E 2
H14E H 0.617033 0.036623 0.191644 0.118 Uiso 0.5 1 calc R U P E 2
H14F H 0.673298 -0.006338 0.168520 0.118 Uiso 0.5 1 calc R U P E 2
C15 C 0.62264(13) 0.5895(3) 0.17157(13) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.586422 0.583204 0.143121 0.032 Uiso 0.5 1 calc R U P E 1
H15' H 0.586829 0.578548 0.142929 0.032 Uiso 0.5 1 calc R U P E 2
C16 C 0.66082(14) 0.6824(3) 0.14744(15) 0.0344(7) Uani 1 1 d . . . . .
H16A H 0.671533 0.649860 0.112076 0.052 Uiso 1 1 calc R U . . .
H16B H 0.695292 0.697084 0.175887 0.052 Uiso 1 1 calc R U . . .
H16C H 0.640020 0.759490 0.138950 0.052 Uiso 1 1 calc R U . . .
C17 C 0.60680(16) 0.6368(4) 0.22784(15) 0.0384(8) Uani 1 1 d . . . . .
H17A H 0.586252 0.714601 0.220705 0.058 Uiso 1 1 calc R U . . .
H17B H 0.641582 0.649460 0.256130 0.058 Uiso 1 1 calc R U . . .
H17C H 0.582407 0.576740 0.242705 0.058 Uiso 1 1 calc R U . . .
C18 C 0.40135(13) 0.2028(3) 0.10191(13) 0.0273(6) Uani 1 1 d . . . . .
C19 C 0.40871(17) 0.0769(3) 0.11366(19) 0.0441(9) Uani 1 1 d . . . . .
C20 C 0.3610(2) 0.0077(4) 0.1203(2) 0.0527(11) Uani 1 1 d . . . . .
H20 H 0.365285 -0.077660 0.127495 0.063 Uiso 1 1 calc R U . . .
C21 C 0.30841(18) 0.0596(4) 0.11657(19) 0.0519(11) Uani 1 1 d . . . . .
H21 H 0.276435 0.010857 0.121176 0.062 Uiso 1 1 calc R U . . .
C22 C 0.30203(15) 0.1835(4) 0.10608(17) 0.0406(8) Uani 1 1 d . . . . .
H22 H 0.265391 0.219369 0.104288 0.049 Uiso 1 1 calc R U . . .
C23 C 0.34734(13) 0.2574(3) 0.09808(14) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.4635(4) 0.0098(8) 0.1053(5) 0.032(2) Uani 0.5 1 d . . P F 2
H24 H 0.493068 0.072698 0.101228 0.038 Uiso 0.5 1 calc R U P F 2
C25 C 0.4587(5) -0.0783(9) 0.0540(5) 0.052(2) Uani 0.5 1 d . . P F 2
H25A H 0.447051 -0.032665 0.018196 0.078 Uiso 0.5 1 calc R U P F 2
H25B H 0.430316 -0.141511 0.057554 0.078 Uiso 0.5 1 calc R U P F 2
H25C H 0.495836 -0.116946 0.053624 0.078 Uiso 0.5 1 calc R U P F 2
C26 C 0.4832(7) -0.0605(12) 0.1606(6) 0.044(3) Uani 0.5 1 d . . P F 2
H26A H 0.518875 -0.103409 0.158058 0.066 Uiso 0.5 1 calc R U P F 2
H26B H 0.453963 -0.120258 0.166319 0.066 Uiso 0.5 1 calc R U P F 2
H26C H 0.489540 -0.003396 0.193078 0.066 Uiso 0.5 1 calc R U P F 2
C24' C 0.4695(5) 0.0189(10) 0.1303(4) 0.035(2) Uani 0.5 1 d . . P F 1
H24' H 0.497025 0.085943 0.144509 0.042 Uiso 0.5 1 calc R U P F 1
C25' C 0.4836(6) -0.0281(12) 0.0731(5) 0.070(3) Uani 0.5 1 d . . P F 1
H25D H 0.452935 -0.082238 0.054765 0.105 Uiso 0.5 1 calc R U P F 1
H25E H 0.519599 -0.073630 0.080326 0.105 Uiso 0.5 1 calc R U P F 1
H25F H 0.487184 0.041389 0.047733 0.105 Uiso 0.5 1 calc R U P F 1
C26' C 0.4765(11) -0.0840(17) 0.1761(7) 0.056(4) Uani 0.5 1 d . . P F 1
H26D H 0.516302 -0.111633 0.183548 0.084 Uiso 0.5 1 calc R U P F 1
H26E H 0.451639 -0.152875 0.161978 0.084 Uiso 0.5 1 calc R U P F 1
H26F H 0.466089 -0.052625 0.211811 0.084 Uiso 0.5 1 calc R U P F 1
C27 C 0.33666(13) 0.3929(3) 0.08683(14) 0.0293(7) Uani 1 1 d . . . . .
H27 H 0.372592 0.430118 0.078052 0.035 Uiso 1 1 calc R U . . .
C28 C 0.32247(15) 0.4555(4) 0.14080(16) 0.0412(9) Uani 1 1 d . . . . .
H28A H 0.320341 0.544290 0.134751 0.062 Uiso 1 1 calc R U . . .
H28B H 0.352308 0.436883 0.173739 0.062 Uiso 1 1 calc R U . . .
H28C H 0.285690 0.425398 0.148416 0.062 Uiso 1 1 calc R U . . .
C29 C 0.28895(14) 0.4165(4) 0.03517(16) 0.0400(8) Uani 1 1 d . . . . .
H29A H 0.297680 0.373108 0.001379 0.060 Uiso 1 1 calc R U . . .
H29B H 0.286199 0.504529 0.027136 0.060 Uiso 1 1 calc R U . . .
H29C H 0.252585 0.386866 0.044096 0.060 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
Br1 Ga1 2.3909(5) . ?
Ga1 N1 1.954(2) . ?
Ga1 N2 1.971(2) . ?
Ga1 Si1 2.4471(19) . ?
Si1 N3 1.716(6) . ?
N1 C1 1.337(4) . ?
N1 C6' 1.433(15) . ?
N1 C6 1.497(15) . ?
N2 C3 1.331(4) . ?
N2 C18 1.447(4) . ?
C1 C2 1.396(5) . ?
C1 C4 1.509(4) . ?
C2 C3 1.391(5) . ?
C3 C5 1.511(4) . ?
C6 C11 1.26(3) . ?
C6 C7 1.391(16) . ?
C7 C8 1.405(11) . ?
C7 C12 1.516(10) . ?
C8 C9 1.387(17) . ?
C9 C10 1.38(2) . ?
C10 C11 1.44(4) . ?
C11 C15 1.59(3) . ?
C12 C13 1.507(13) . ?
C12 C14 1.523(11) . ?
C6' C7' 1.417(15) . ?
C6' C11' 1.55(3) . ?
C7' C8' 1.387(12) . ?
C7' C12' 1.509(14) . ?
C8' C9' 1.338(17) . ?
C9' C10' 1.39(2) . ?
C10' C11' 1.41(5) . ?
C11' C15 1.45(3) . ?
C12' C14' 1.489(15) . ?
C12' C13' 1.549(16) . ?
C15 C17 1.531(5) . ?
C15 C16 1.535(4) . ?
C18 C23 1.406(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.394(5) . ?
C19 C24 1.537(10) . ?
C19 C24' 1.567(12) . ?
C20 C21 1.363(7) . ?
C21 C22 1.380(6) . ?
C22 C23 1.385(5) . ?
C23 C27 1.517(5) . ?
C24 C26 1.517(16) . ?
C24 C25 1.535(13) . ?
C24' C25' 1.533(11) . ?
C24' C26' 1.549(15) . ?
C27 C28 1.533(5) . ?
C27 C29 1.538(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
N1 Ga1 N2 95.30(10) . . ?
N1 Ga1 Br1 101.76(7) . . ?
N2 Ga1 Br1 101.69(7) . . ?
N1 Ga1 Si1 127.17(8) . . ?
N2 Ga1 Si1 108.83(8) . . ?
Br1 Ga1 Si1 117.39(4) . . ?
N3 Si1 Ga1 111.1(2) . . ?
C1 N1 C6' 110.7(4) . . ?
C1 N1 C6 126.2(4) . . ?
C1 N1 Ga1 118.0(2) . . ?
C6' N1 Ga1 131.3(4) . . ?
C6 N1 Ga1 115.6(4) . . ?
C3 N2 C18 118.6(2) . . ?
C3 N2 Ga1 118.3(2) . . ?
C18 N2 Ga1 122.78(18) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 C4 119.3(3) . . ?
C2 C1 C4 117.4(3) . . ?
C3 C2 C1 128.7(3) . . ?
N2 C3 C2 123.5(3) . . ?
N2 C3 C5 119.4(3) . . ?
C2 C3 C5 117.1(3) . . ?
C11 C6 C7 119.3(17) . . ?
C11 C6 N1 121.1(17) . . ?
C7 C6 N1 118.1(11) . . ?
C6 C7 C8 117.8(9) . . ?
C6 C7 C12 122.4(8) . . ?
C8 C7 C12 119.8(7) . . ?
C9 C8 C7 121.6(11) . . ?
C10 C9 C8 119.5(17) . . ?
C9 C10 C11 115(2) . . ?
C6 C11 C10 127(2) . . ?
C6 C11 C15 124(2) . . ?
C10 C11 C15 108.0(18) . . ?
C13 C12 C7 111.0(8) . . ?
C13 C12 C14 111.1(7) . . ?
C7 C12 C14 112.6(6) . . ?
C7' C6' N1 119.3(10) . . ?
C7' C6' C11' 124.0(15) . . ?
N1 C6' C11' 116.2(15) . . ?
C8' C7' C6' 117.9(9) . . ?
C8' C7' C12' 118.6(7) . . ?
C6' C7' C12' 123.5(8) . . ?
C9' C8' C7' 121.7(11) . . ?
C8' C9' C10' 121.0(19) . . ?
C9' C10' C11' 127(2) . . ?
C10' C11' C15 129.7(19) . . ?
C10' C11' C6' 108(2) . . ?
C15 C11' C6' 121(2) . . ?
C14' C12' C7' 114.4(10) . . ?
C14' C12' C13' 108.7(9) . . ?
C7' C12' C13' 109.6(8) . . ?
C11' C15 C17 111.0(11) . . ?
C11' C15 C16 109.7(10) . . ?
C17 C15 C16 110.4(3) . . ?
C17 C15 C11 111.9(11) . . ?
C16 C15 C11 113.0(11) . . ?
C23 C18 C19 120.6(3) . . ?
C23 C18 N2 120.1(3) . . ?
C19 C18 N2 119.3(3) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 C24 118.7(5) . . ?
C18 C19 C24 121.3(5) . . ?
C20 C19 C24' 119.2(5) . . ?
C18 C19 C24' 121.5(5) . . ?
C21 C20 C19 121.6(4) . . ?
C20 C21 C22 119.4(4) . . ?
C21 C22 C23 122.1(4) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 118.7(3) . . ?
C18 C23 C27 123.3(3) . . ?
C26 C24 C25 109.3(9) . . ?
C26 C24 C19 106.0(9) . . ?
C25 C24 C19 116.8(7) . . ?
C25' C24' C26' 110.9(11) . . ?
C25' C24' C19 104.2(8) . . ?
C26' C24' C19 116.9(12) . . ?
C23 C27 C28 110.1(3) . . ?
C23 C27 C29 112.4(3) . . ?
C28 C27 C29 110.2(3) . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_cg_073m

_database_code_depnum_ccdc_archive 'CCDC 2144416'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-11 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            'C62 H85 Ga2 I2 N4 O Si'
_chemical_formula_weight         1323.67

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8429(18)
_cell_length_b                   14.778(3)
_cell_length_c                   20.517(4)
_cell_angle_alpha                84.024(10)
_cell_angle_beta                 77.522(9)
_cell_angle_gamma                77.605(9)
_cell_volume                     3129.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      30.67

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.908
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_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 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            173539
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         33.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             21878
_reflns_number_gt                14460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.9722P] 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         21878
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.00490(2) 0.33514(2) 0.38530(2) 0.01971(4) Uani 1 1 d . . . . .
I2 I 0.01733(2) 0.21754(2) 0.19069(2) 0.02317(4) Uani 1 1 d . . . . .
Ga1 Ga 0.21764(2) 0.37771(2) 0.33278(2) 0.01246(5) Uani 1 1 d . . . . .
Ga2 Ga 0.26293(2) 0.19260(2) 0.18398(2) 0.01302(5) Uani 1 1 d . . . . .
Si1 Si 0.35519(6) 0.28861(4) 0.24234(3) 0.01908(12) Uani 1 1 d . . . . .
O1 O 0.3183(2) 0.44773(12) 0.14418(9) 0.0481(6) Uani 1 1 d . . . . .
N1 N 0.18337(16) 0.51342(11) 0.33116(8) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.30354(16) 0.35833(11) 0.41001(8) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.33658(16) 0.19502(11) 0.08731(8) 0.0146(3) Uani 1 1 d . . . . .
N4 N 0.30964(16) 0.05676(11) 0.20017(8) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.1515(2) 0.55114(14) 0.39076(10) 0.0171(4) Uani 1 1 d . . . . .
C00U C 0.3238(2) 0.38556(16) 0.18278(11) 0.0276(5) Uani 1 1 d . . . . .
C2 C 0.1789(2) 0.50403(14) 0.44949(10) 0.0193(4) Uani 1 1 d . . . . .
H2 H 0.135423 0.533025 0.489611 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2625(2) 0.41920(14) 0.45716(10) 0.0153(4) Uani 1 1 d . . . . .
C4 C 0.0830(2) 0.65125(15) 0.39526(11) 0.0267(5) Uani 1 1 d . . . . .
H4A H 0.137557 0.691071 0.367154 0.040 Uiso 1 1 calc R U . . .
H4B H 0.065196 0.668192 0.441779 0.040 Uiso 1 1 calc R U . . .
H4C H 0.001657 0.659509 0.379758 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3078(2) 0.40007(15) 0.52280(10) 0.0241(5) Uani 1 1 d . . . . .
H5A H 0.397462 0.366286 0.515059 0.036 Uiso 1 1 calc R U . . .
H5B H 0.253426 0.362562 0.553571 0.036 Uiso 1 1 calc R U . . .
H5C H 0.302011 0.458951 0.542364 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1816(2) 0.57502(13) 0.27136(10) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.0703(2) 0.59818(14) 0.24381(10) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.0742(2) 0.65493(15) 0.18493(11) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.000124 0.670588 0.165229 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1832(2) 0.68885(16) 0.15465(11) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.184282 0.726712 0.114243 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2903(2) 0.66740(15) 0.18347(11) 0.0235(5) Uani 1 1 d . . . . .
H10 H 0.364656 0.691573 0.162754 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2921(2) 0.61125(14) 0.24210(10) 0.0179(4) Uani 1 1 d . . . . .
C12 C -0.0533(2) 0.56504(15) 0.27518(11) 0.0197(4) Uani 1 1 d . . . . .
H12 H -0.044495 0.535435 0.320469 0.024 Uiso 1 1 calc R U . . .
C13 C -0.0744(2) 0.49184(17) 0.23364(12) 0.0290(5) Uani 1 1 d . . . . .
H13A H -0.082940 0.519204 0.188836 0.044 Uiso 1 1 calc R U . . .
H13B H -0.153112 0.469615 0.255357 0.044 Uiso 1 1 calc R U . . .
H13C H -0.000646 0.439700 0.230057 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1703(2) 0.64469(17) 0.28399(12) 0.0308(5) Uani 1 1 d . . . . .
H14A H -0.189424 0.668337 0.240084 0.046 Uiso 1 1 calc R U . . .
H14B H -0.151816 0.694616 0.305989 0.046 Uiso 1 1 calc R U . . .
H14C H -0.244791 0.622244 0.311540 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4121(2) 0.59277(15) 0.27199(11) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.403450 0.542239 0.308097 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5338(2) 0.5597(2) 0.22085(13) 0.0386(6) Uani 1 1 d . . . . .
H16A H 0.526176 0.503500 0.201859 0.058 Uiso 1 1 calc R U . . .
H16B H 0.608277 0.546071 0.242658 0.058 Uiso 1 1 calc R U . . .
H16C H 0.545395 0.608384 0.185067 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4244(3) 0.6786(2) 0.30406(17) 0.0486(8) Uani 1 1 d . . . . .
H17A H 0.437707 0.728380 0.269350 0.073 Uiso 1 1 calc R U . . .
H17B H 0.497953 0.663047 0.326556 0.073 Uiso 1 1 calc R U . . .
H17C H 0.345397 0.699436 0.336783 0.073 Uiso 1 1 calc R U . . .
C18 C 0.40065(19) 0.27642(13) 0.41897(10) 0.0151(4) Uani 1 1 d . . . . .
C19 C 0.3660(2) 0.19939(14) 0.45932(10) 0.0190(4) Uani 1 1 d . . . . .
C20 C 0.4642(2) 0.12330(16) 0.46670(12) 0.0279(5) Uani 1 1 d . . . . .
H20 H 0.443226 0.070004 0.493213 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5901(2) 0.12306(17) 0.43688(13) 0.0346(6) Uani 1 1 d . . . . .
H21 H 0.655056 0.070484 0.443533 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6230(2) 0.19907(16) 0.39715(12) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.710531 0.198486 0.376734 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5286(2) 0.27675(15) 0.38672(10) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.2303(2) 0.19524(15) 0.49600(11) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.174440 0.257620 0.490041 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1769(3) 0.12406(18) 0.46731(15) 0.0409(7) Uani 1 1 d . . . . .
H25A H 0.185918 0.136636 0.418843 0.061 Uiso 1 1 calc R U . . .
H25B H 0.085675 0.128192 0.487915 0.061 Uiso 1 1 calc R U . . .
H25C H 0.224962 0.061610 0.476738 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2245(3) 0.17226(18) 0.57124(12) 0.0369(6) Uani 1 1 d . . . . .
H26A H 0.268539 0.107946 0.578563 0.055 Uiso 1 1 calc R U . . .
H26B H 0.134301 0.179979 0.594641 0.055 Uiso 1 1 calc R U . . .
H26C H 0.266950 0.214193 0.588522 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5678(2) 0.35896(14) 0.34301(11) 0.0198(4) Uani 1 1 d . . . . .
H27 H 0.492514 0.391143 0.322912 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6812(2) 0.32990(17) 0.28540(12) 0.0272(5) Uani 1 1 d . . . . .
H28A H 0.664453 0.279887 0.262753 0.041 Uiso 1 1 calc R U . . .
H28B H 0.760137 0.307992 0.303083 0.041 Uiso 1 1 calc R U . . .
H28C H 0.691475 0.383210 0.253506 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5980(2) 0.42843(16) 0.38473(12) 0.0291(5) Uani 1 1 d . . . . .
H29A H 0.667182 0.397486 0.407954 0.044 Uiso 1 1 calc R U . . .
H29B H 0.520714 0.452188 0.417652 0.044 Uiso 1 1 calc R U . . .
H29C H 0.625515 0.480093 0.355298 0.044 Uiso 1 1 calc R U . . .
C30 C 0.33573(19) 0.12237(14) 0.05405(10) 0.0157(4) Uani 1 1 d . . . . .
C31 C 0.3131(2) 0.03743(14) 0.08481(10) 0.0177(4) Uani 1 1 d . . . . .
H31 H 0.294039 -0.003226 0.057096 0.021 Uiso 1 1 calc R U . . .
C32 C 0.31463(19) 0.00393(13) 0.15047(10) 0.0157(4) Uani 1 1 d . . . . .
C33 C 0.3652(2) 0.12724(15) -0.02152(10) 0.0222(5) Uani 1 1 d . . . . .
H33A H 0.417629 0.067980 -0.037245 0.033 Uiso 1 1 calc R U . . .
H33B H 0.412558 0.177148 -0.038362 0.033 Uiso 1 1 calc R U . . .
H33C H 0.284371 0.139757 -0.037958 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3263(2) -0.09953(14) 0.16282(11) 0.0261(5) Uani 1 1 d . . . . .
H34A H 0.385470 -0.130740 0.124930 0.039 Uiso 1 1 calc R U . . .
H34B H 0.241392 -0.115342 0.167794 0.039 Uiso 1 1 calc R U . . .
H34C H 0.359811 -0.119839 0.203781 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3792(2) 0.27444(14) 0.04845(10) 0.0184(4) Uani 1 1 d . . . . .
C36 C 0.5067(2) 0.28477(15) 0.04419(11) 0.0230(5) Uani 1 1 d . . . . .
C37 C 0.5496(3) 0.35565(18) 0.00089(12) 0.0358(6) Uani 1 1 d . . . . .
H37 H 0.635867 0.363352 -0.003586 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4697(3) 0.41467(18) -0.03550(13) 0.0420(7) Uani 1 1 d . . . . .
H38 H 0.501877 0.461230 -0.065834 0.050 Uiso 1 1 calc R U . . .
C39 C 0.3438(3) 0.40660(17) -0.02819(12) 0.0366(6) Uani 1 1 d . . . . .
H39 H 0.288707 0.449779 -0.052081 0.044 Uiso 1 1 calc R U . . .
C40 C 0.2947(2) 0.33635(15) 0.01358(11) 0.0248(5) Uani 1 1 d . . . . .
C41 C 0.5972(2) 0.21896(16) 0.08248(11) 0.0256(5) Uani 1 1 d . . . . .
H41 H 0.544017 0.198622 0.125460 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6614(2) 0.13229(18) 0.04439(14) 0.0361(6) Uani 1 1 d . . . . .
H42A H 0.595194 0.100396 0.037521 0.054 Uiso 1 1 calc R U . . .
H42B H 0.719030 0.090668 0.070247 0.054 Uiso 1 1 calc R U . . .
H42C H 0.711253 0.150127 0.000940 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6995(3) 0.2640(2) 0.10021(14) 0.0433(7) Uani 1 1 d . . . . .
H43A H 0.760098 0.277709 0.059307 0.065 Uiso 1 1 calc R U . . .
H43B H 0.746299 0.221289 0.130580 0.065 Uiso 1 1 calc R U . . .
H43C H 0.657675 0.321674 0.122091 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1548(2) 0.33118(17) 0.02096(11) 0.0296(5) Uani 1 1 d . . . . .
H44 H 0.141014 0.271600 0.046570 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1137(3) 0.3330(2) -0.04636(13) 0.0441(7) Uani 1 1 d . . . . .
H45A H 0.122686 0.392109 -0.071489 0.066 Uiso 1 1 calc R U . . .
H45B H 0.023599 0.326181 -0.038388 0.066 Uiso 1 1 calc R U . . .
H45C H 0.168510 0.281741 -0.072133 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0703(3) 0.41130(19) 0.06155(13) 0.0429(7) Uani 1 1 d . . . . .
H46A H 0.083465 0.470534 0.037703 0.064 Uiso 1 1 calc R U . . .
H46B H 0.093791 0.407589 0.105411 0.064 Uiso 1 1 calc R U . . .
H46C H -0.020475 0.407051 0.067523 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3315(2) 0.01067(14) 0.26378(10) 0.0205(4) Uani 1 1 d . . . . .
C48 C 0.4565(2) -0.00798(15) 0.27597(11) 0.0265(5) Uani 1 1 d . . . . .
C49 C 0.4783(3) -0.05595(18) 0.33605(13) 0.0391(7) Uani 1 1 d . . . . .
H49 H 0.562397 -0.068505 0.345631 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3794(3) -0.08522(19) 0.38151(13) 0.0462(8) Uani 1 1 d . . . . .
H50 H 0.395501 -0.117493 0.422287 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2577(3) -0.06809(18) 0.36829(12) 0.0400(7) Uani 1 1 d . . . . .
H51 H 0.190991 -0.089805 0.399992 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2290(2) -0.01965(15) 0.30959(11) 0.0266(5) Uani 1 1 d . . . . .
C53 C 0.5708(2) 0.01539(18) 0.22464(13) 0.0334(6) Uani 1 1 d . . . . .
H53 H 0.536781 0.055094 0.187390 0.040 Uiso 1 1 calc R U . . .
C54 C 0.6572(3) -0.0733(2) 0.19521(16) 0.0531(8) Uani 1 1 d . . . . .
H54A H 0.605636 -0.107519 0.176906 0.080 Uiso 1 1 calc R U . . .
H54B H 0.694895 -0.112287 0.230422 0.080 Uiso 1 1 calc R U . . .
H54C H 0.726238 -0.056851 0.159510 0.080 Uiso 1 1 calc R U . . .
C55 C 0.6514(3) 0.0691(2) 0.25279(18) 0.0543(8) Uani 1 1 d . . . . .
H55A H 0.721158 0.084451 0.217093 0.081 Uiso 1 1 calc R U . . .
H55B H 0.688054 0.030788 0.288572 0.081 Uiso 1 1 calc R U . . .
H55C H 0.596534 0.126362 0.270742 0.081 Uiso 1 1 calc R U . . .
C56 C 0.0939(2) -0.00700(16) 0.29696(12) 0.0312(6) Uani 1 1 d . . . . .
H56 H 0.093307 0.023856 0.251250 0.037 Uiso 1 1 calc R U . . .
C57 C -0.0042(3) 0.05540(19) 0.34694(14) 0.0411(7) Uani 1 1 d . . . . .
H57A H 0.021264 0.115491 0.345136 0.062 Uiso 1 1 calc R U . . .
H57B H -0.007320 0.025891 0.392157 0.062 Uiso 1 1 calc R U . . .
H57C H -0.089514 0.064807 0.335568 0.062 Uiso 1 1 calc R U . . .
C58 C 0.0513(3) -0.1001(2) 0.29860(16) 0.0504(8) Uani 1 1 d . . . . .
H58A H -0.034244 -0.088984 0.287342 0.076 Uiso 1 1 calc R U . . .
H58B H 0.047929 -0.130811 0.343475 0.076 Uiso 1 1 calc R U . . .
H58C H 0.113130 -0.139884 0.266024 0.076 Uiso 1 1 calc R U . . .
C1_1 C 0.0037(3) 0.0073(3) 0.06573(19) 0.0589(10) Uani 1 1 d . . . . .
H1_1 H 0.006613 0.012105 0.111168 0.071 Uiso 1 1 calc R U . . .
C2_1 C 0.0188(3) 0.0804(3) 0.0206(2) 0.0605(10) Uani 1 1 d . . . . .
H2_1 H 0.031514 0.136276 0.034965 0.073 Uiso 1 1 calc R U . . .
C3_1 C 0.0159(3) 0.0744(3) -0.0453(2) 0.0603(9) Uani 1 1 d . . . . .
H3_1 H 0.027263 0.125427 -0.076626 0.072 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
I1 Ga1 2.6012(5) . ?
I2 Ga2 2.5840(5) . ?
Ga1 N1 1.9578(16) . ?
Ga1 N2 1.9720(16) . ?
Ga1 Si1 2.4230(7) . ?
Ga2 N3 1.9713(16) . ?
Ga2 N4 1.9733(17) . ?
Ga2 Si1 2.4348(7) . ?
Si1 C00U 1.808(3) . ?
O1 C00U 1.149(3) . ?
N1 C1 1.342(3) . ?
N1 C6 1.451(3) . ?
N2 C3 1.329(3) . ?
N2 C18 1.448(2) . ?
N3 C30 1.333(3) . ?
N3 C35 1.451(3) . ?
N4 C32 1.333(3) . ?
N4 C47 1.450(3) . ?
C1 C2 1.384(3) . ?
C1 C4 1.509(3) . ?
C2 C3 1.397(3) . ?
C3 C5 1.511(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.515(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.390(3) . ?
C11 C15 1.516(3) . ?
C12 C13 1.527(3) . ?
C12 C14 1.527(3) . ?
C15 C16 1.521(3) . ?
C15 C17 1.531(3) . ?
C18 C23 1.403(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.513(3) . ?
C20 C21 1.369(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.396(3) . ?
C23 C27 1.514(3) . ?
C24 C25 1.525(3) . ?
C24 C26 1.536(3) . ?
C27 C29 1.531(3) . ?
C27 C28 1.531(3) . ?
C30 C31 1.391(3) . ?
C30 C33 1.511(3) . ?
C31 C32 1.388(3) . ?
C32 C34 1.506(3) . ?
C35 C40 1.406(3) . ?
C35 C36 1.406(3) . ?
C36 C37 1.393(3) . ?
C36 C41 1.513(3) . ?
C37 C38 1.374(4) . ?
C38 C39 1.370(4) . ?
C39 C40 1.397(3) . ?
C40 C44 1.509(4) . ?
C41 C42 1.525(3) . ?
C41 C43 1.532(3) . ?
C44 C46 1.531(3) . ?
C44 C45 1.537(3) . ?
C47 C48 1.395(3) . ?
C47 C52 1.412(3) . ?
C48 C49 1.396(3) . ?
C48 C53 1.520(4) . ?
C49 C50 1.375(4) . ?
C50 C51 1.369(4) . ?
C51 C52 1.395(3) . ?
C52 C56 1.511(4) . ?
C53 C55 1.529(4) . ?
C53 C54 1.534(4) . ?
C56 C57 1.529(3) . ?
C56 C58 1.538(4) . ?
C1_1 C2_1 1.361(5) . ?
C1_1 C3_1 1.390(5) 2 ?
C2_1 C3_1 1.373(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
N1 Ga1 N2 95.22(7) . . ?
N1 Ga1 Si1 123.68(5) . . ?
N2 Ga1 Si1 108.97(5) . . ?
N1 Ga1 I1 103.99(5) . . ?
N2 Ga1 I1 102.18(5) . . ?
Si1 Ga1 I1 118.435(19) . . ?
N3 Ga2 N4 96.05(7) . . ?
N3 Ga2 Si1 111.83(5) . . ?
N4 Ga2 Si1 117.51(5) . . ?
N3 Ga2 I2 104.25(5) . . ?
N4 Ga2 I2 101.85(5) . . ?
Si1 Ga2 I2 121.647(19) . . ?
C00U Si1 Ga1 90.81(7) . . ?
C00U Si1 Ga2 91.02(8) . . ?
Ga1 Si1 Ga2 119.22(3) . . ?
C1 N1 C6 118.36(16) . . ?
C1 N1 Ga1 116.44(13) . . ?
C6 N1 Ga1 125.08(12) . . ?
C3 N2 C18 120.00(16) . . ?
C3 N2 Ga1 117.99(13) . . ?
C18 N2 Ga1 121.78(12) . . ?
C30 N3 C35 117.39(16) . . ?
C30 N3 Ga2 117.88(13) . . ?
C35 N3 Ga2 124.40(12) . . ?
C32 N4 C47 117.91(17) . . ?
C32 N4 Ga2 117.79(13) . . ?
C47 N4 Ga2 124.20(13) . . ?
N1 C1 C2 124.03(18) . . ?
N1 C1 C4 119.13(18) . . ?
C2 C1 C4 116.84(18) . . ?
O1 C00U Si1 172.2(2) . . ?
C1 C2 C3 128.12(19) . . ?
N2 C3 C2 123.38(18) . . ?
N2 C3 C5 120.63(18) . . ?
C2 C3 C5 115.98(18) . . ?
C7 C6 C11 121.00(19) . . ?
C7 C6 N1 119.93(18) . . ?
C11 C6 N1 119.07(18) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 118.76(19) . . ?
C6 C7 C12 123.15(18) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 119.5(2) . . ?
C9 C10 C11 121.6(2) . . ?
C10 C11 C6 118.24(19) . . ?
C10 C11 C15 118.67(19) . . ?
C6 C11 C15 123.09(19) . . ?
C7 C12 C13 110.47(18) . . ?
C7 C12 C14 112.25(18) . . ?
C13 C12 C14 110.11(19) . . ?
C11 C15 C16 112.20(19) . . ?
C11 C15 C17 111.25(19) . . ?
C16 C15 C17 110.2(2) . . ?
C23 C18 C19 121.59(18) . . ?
C23 C18 N2 118.25(18) . . ?
C19 C18 N2 120.16(18) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C24 118.6(2) . . ?
C18 C19 C24 124.08(18) . . ?
C21 C20 C19 122.0(2) . . ?
C20 C21 C22 120.2(2) . . ?
C21 C22 C23 120.6(2) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 119.3(2) . . ?
C18 C23 C27 122.38(18) . . ?
C19 C24 C25 111.0(2) . . ?
C19 C24 C26 111.32(19) . . ?
C25 C24 C26 109.8(2) . . ?
C23 C27 C29 110.87(18) . . ?
C23 C27 C28 112.47(18) . . ?
C29 C27 C28 110.73(19) . . ?
N3 C30 C31 123.80(18) . . ?
N3 C30 C33 120.69(18) . . ?
C31 C30 C33 115.47(18) . . ?
C32 C31 C30 128.87(19) . . ?
N4 C32 C31 124.18(18) . . ?
N4 C32 C34 120.54(18) . . ?
C31 C32 C34 115.26(18) . . ?
C40 C35 C36 121.7(2) . . ?
C40 C35 N3 119.5(2) . . ?
C36 C35 N3 118.75(19) . . ?
C37 C36 C35 117.6(2) . . ?
C37 C36 C41 120.5(2) . . ?
C35 C36 C41 121.76(19) . . ?
C38 C37 C36 121.3(3) . . ?
C39 C38 C37 120.2(2) . . ?
C38 C39 C40 121.5(2) . . ?
C39 C40 C35 117.4(2) . . ?
C39 C40 C44 119.6(2) . . ?
C35 C40 C44 122.9(2) . . ?
C36 C41 C42 110.98(19) . . ?
C36 C41 C43 113.4(2) . . ?
C42 C41 C43 110.1(2) . . ?
C40 C44 C46 109.3(2) . . ?
C40 C44 C45 113.2(2) . . ?
C46 C44 C45 110.0(2) . . ?
C48 C47 C52 121.7(2) . . ?
C48 C47 N4 118.4(2) . . ?
C52 C47 N4 119.7(2) . . ?
C47 C48 C49 118.3(2) . . ?
C47 C48 C53 122.7(2) . . ?
C49 C48 C53 118.8(2) . . ?
C50 C49 C48 120.8(3) . . ?
C51 C50 C49 120.3(2) . . ?
C50 C51 C52 121.9(3) . . ?
C51 C52 C47 117.0(2) . . ?
C51 C52 C56 118.9(2) . . ?
C47 C52 C56 124.0(2) . . ?
C48 C53 C55 113.2(2) . . ?
C48 C53 C54 110.4(2) . . ?
C55 C53 C54 109.5(2) . . ?
C52 C56 C57 111.9(2) . . ?
C52 C56 C58 112.2(2) . . ?
C57 C56 C58 109.2(2) . . ?
C2_1 C1_1 C3_1 120.0(3) . 2 ?
C1_1 C2_1 C3_1 120.7(3) . . ?
C2_1 C3_1 C1_1 119.3(4) . 2 ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_jus_237m

_database_code_depnum_ccdc_archive 'CCDC 2144417'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-05-11 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            'C61 H88 Ga2 N4 O Si'
_chemical_formula_weight         1060.88

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'
Ga Ga -1.2846 0.7763 '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'
O O 0.0492 0.0322 '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      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                   11.8953(3)
_cell_length_b                   13.8148(3)
_cell_length_c                   19.8705(6)
_cell_angle_alpha                79.3889(14)
_cell_angle_beta                 84.2512(15)
_cell_angle_gamma                66.0199(13)
_cell_volume                     2931.32(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      80.30

_exptl_crystal_description       block # cut prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.630
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.787
_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
 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            280503
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         81.691
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12804
_reflns_number_gt                12396
_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(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.
 Disorder:
 An isopropyl group is disordered over two positions. All corresponding bond
 lengths and angles were restrained to be equal (SADI), however since the
 smaller component is only occupied by about 10° its bond length are not very
 realistic. Forcing this with DFIX restraints results in significantly worse
 values for the displacement parameters and the other restraints becoming
 disagreeable. RIGU, SIMU and ISOR restraints were applied to the anisotropic 
 displacement parameters of the smaller component's 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)+(0.0396P)²+1.6627P] 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         12804
_refine_ls_number_parameters     674
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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
Ga1 Ga 0.75773(2) 0.19345(2) 0.73871(2) 0.01831(5) Uani 1 1 d . . . . .
Ga2 Ga 0.40442(2) 0.41568(2) 0.70061(2) 0.01865(5) Uani 1 1 d . . . . .
Si1 Si 0.53965(3) 0.23231(3) 0.74411(2) 0.02659(8) Uani 1 1 d . . . . .
O1 O 0.49389(12) 0.25787(14) 0.88747(7) 0.0664(5) Uani 1 1 d . . . . .
N1 N 0.84282(10) 0.08645(9) 0.81885(5) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.84139(10) 0.09119(8) 0.67155(5) 0.0194(2) Uani 1 1 d . . . . .
N3 N 0.24791(10) 0.40679(8) 0.67856(5) 0.0193(2) Uani 1 1 d . . . . .
N4 N 0.31440(11) 0.53130(9) 0.75797(6) 0.0229(2) Uani 1 1 d . . . . .
C1 C 0.96094(12) 0.02372(10) 0.80984(7) 0.0217(2) Uani 1 1 d . . . . .
C2 C 1.01589(11) 0.00357(10) 0.74543(7) 0.0208(2) Uani 1 1 d . . . . .
H2 H 1.103298 -0.028352 0.743689 0.025 Uiso 1 1 calc R U . . .
C3 C 0.95775(12) 0.02471(10) 0.68292(7) 0.0199(2) Uani 1 1 d . . . . .
C4 C 1.04204(13) -0.03051(12) 0.87108(7) 0.0294(3) Uani 1 1 d . . . . .
H4A H 1.121774 -0.081757 0.856435 0.044 Uiso 1 1 calc R U . . .
H4B H 1.002401 -0.068561 0.905011 0.044 Uiso 1 1 calc R U . . .
H4C H 1.054509 0.023638 0.891514 0.044 Uiso 1 1 calc R U . . .
C5 C 1.03515(13) -0.03464(11) 0.62708(7) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.993345 -0.073882 0.610869 0.039 Uiso 1 1 calc R U . . .
H5B H 1.115270 -0.085376 0.645071 0.039 Uiso 1 1 calc R U . . .
H5C H 1.047193 0.016708 0.588966 0.039 Uiso 1 1 calc R U . . .
C6 C 0.78769(12) 0.08227(11) 0.88677(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.78575(13) 0.15290(12) 0.92940(7) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.72878(15) 0.14740(15) 0.99448(8) 0.0386(4) Uani 1 1 d . . . . .
H8 H 0.725894 0.195030 1.024166 0.046 Uiso 1 1 calc R U . . .
C9 C 0.67687(15) 0.07343(16) 1.01582(8) 0.0455(5) Uani 1 1 d . . . . .
H9 H 0.638805 0.070483 1.060096 0.055 Uiso 1 1 calc R U . . .
C10 C 0.67978(15) 0.00389(16) 0.97349(9) 0.0432(4) Uani 1 1 d . . . . .
H10 H 0.643795 -0.046603 0.989083 0.052 Uiso 1 1 calc R U . . .
C11 C 0.73474(13) 0.00626(13) 0.90797(8) 0.0337(3) Uani 1 1 d . . . . .
C12 C 0.83989(16) 0.23627(13) 0.90779(7) 0.0339(3) Uani 1 1 d . . . . .
H12 H 0.890521 0.219381 0.864893 0.041 Uiso 1 1 calc R U . . .
C13 C 0.73632(19) 0.34828(14) 0.89122(8) 0.0444(4) Uani 1 1 d . . . . .
H13A H 0.772132 0.401909 0.878401 0.067 Uiso 1 1 calc R U . . .
H13B H 0.681677 0.364693 0.931596 0.067 Uiso 1 1 calc R U . . .
H13C H 0.689158 0.349635 0.853094 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9245(2) 0.23416(18) 0.96189(8) 0.0471(4) Uani 1 1 d . . . . .
H14A H 0.990309 0.162378 0.970948 0.071 Uiso 1 1 calc R U . . .
H14B H 0.876633 0.251970 1.004278 0.071 Uiso 1 1 calc R U . . .
H14C H 0.960557 0.286798 0.945015 0.071 Uiso 1 1 calc R U . . .
C15 C 0.73869(15) -0.07287(14) 0.86293(9) 0.0394(4) Uani 1 1 d . . . . .
H15 H 0.759050 -0.045808 0.815051 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8394(2) -0.18383(18) 0.88418(14) 0.0613(6) Uani 1 1 d . . . . .
H16A H 0.839993 -0.232503 0.853830 0.092 Uiso 1 1 calc R U . . .
H16B H 0.823256 -0.211687 0.931524 0.092 Uiso 1 1 calc R U . . .
H16C H 0.919472 -0.178477 0.880820 0.092 Uiso 1 1 calc R U . . .
C17 C 0.61614(19) -0.08283(18) 0.86184(15) 0.0623(6) Uani 1 1 d . . . . .
H17A H 0.552279 -0.012254 0.845901 0.093 Uiso 1 1 calc R U . . .
H17B H 0.594005 -0.109973 0.908125 0.093 Uiso 1 1 calc R U . . .
H17C H 0.623204 -0.132665 0.830809 0.093 Uiso 1 1 calc R U . . .
C18 C 0.79045(12) 0.09814(10) 0.60698(7) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.81086(12) 0.16414(11) 0.54830(7) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.76259(13) 0.16615(13) 0.48643(7) 0.0300(3) Uani 1 1 d . . . . .
H20 H 0.773557 0.211835 0.446658 0.036 Uiso 1 1 calc R U . . .
C21 C 0.69920(13) 0.10296(14) 0.48200(8) 0.0347(3) Uani 1 1 d . . . . .
H21 H 0.669807 0.103393 0.439172 0.042 Uiso 1 1 calc R U . . .
C22 C 0.67892(13) 0.03952(13) 0.53984(9) 0.0337(3) Uani 1 1 d . . . . .
H22 H 0.635099 -0.003487 0.536472 0.040 Uiso 1 1 calc R U . . .
C23 C 0.72150(12) 0.03707(11) 0.60348(8) 0.0270(3) Uani 1 1 d . . . . .
C24 C 0.88326(14) 0.23268(11) 0.54891(7) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.918732 0.215793 0.595278 0.032 Uiso 1 1 calc R U . . .
C25 C 0.98966(16) 0.21020(14) 0.49552(7) 0.0339(3) Uani 1 1 d . . . . .
H25A H 0.956392 0.231633 0.449432 0.051 Uiso 1 1 calc R U . . .
H25B H 1.042411 0.133420 0.502513 0.051 Uiso 1 1 calc R U . . .
H25C H 1.038101 0.251210 0.500525 0.051 Uiso 1 1 calc R U . . .
C26 C 0.79919(19) 0.35208(13) 0.53599(9) 0.0417(4) Uani 1 1 d . . . . .
H26A H 0.770260 0.371931 0.488957 0.063 Uiso 1 1 calc R U . . .
H26B H 0.845062 0.394499 0.542561 0.063 Uiso 1 1 calc R U . . .
H26C H 0.728418 0.366292 0.568177 0.063 Uiso 1 1 calc R U . . .
C27 C 0.69405(14) -0.03139(12) 0.66643(9) 0.0328(3) Uani 1 1 d . . . . .
H27 H 0.706423 -0.004743 0.707449 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7830(2) -0.14889(14) 0.67103(12) 0.0519(5) Uani 1 1 d . . . . .
H28A H 0.775098 -0.176950 0.630706 0.078 Uiso 1 1 calc R U . . .
H28B H 0.763569 -0.190561 0.712525 0.078 Uiso 1 1 calc R U . . .
H28C H 0.867568 -0.154556 0.672791 0.078 Uiso 1 1 calc R U . . .
C29 C 0.55982(17) -0.01901(17) 0.66915(12) 0.0520(5) Uani 1 1 d . . . . .
H29A H 0.505375 0.057348 0.663382 0.078 Uiso 1 1 calc R U . . .
H29B H 0.541419 -0.055048 0.713486 0.078 Uiso 1 1 calc R U . . .
H29C H 0.546767 -0.051420 0.632303 0.078 Uiso 1 1 calc R U . . .
C30 C 0.14807(12) 0.49658(11) 0.66803(6) 0.0230(3) Uani 1 1 d . . . . .
C31 C 0.13736(13) 0.59363(11) 0.68675(7) 0.0269(3) Uani 1 1 d . . . . .
H31 H 0.074459 0.657091 0.665349 0.032 Uiso 1 1 calc R U . . .
C32 C 0.20862(14) 0.60732(11) 0.73317(7) 0.0268(3) Uani 1 1 d . . . . .
C33 C 0.03747(13) 0.49826(13) 0.63597(8) 0.0311(3) Uani 1 1 d . . . . .
H33A H 0.055514 0.492883 0.587258 0.047 Uiso 1 1 calc R U . . .
H33B H -0.033151 0.565493 0.640851 0.047 Uiso 1 1 calc R U . . .
H33C H 0.018183 0.437498 0.658971 0.047 Uiso 1 1 calc R U . . .
C34 C 0.16008(17) 0.71694(12) 0.75521(9) 0.0388(4) Uani 1 1 d . . . . .
H34A H 0.211860 0.755096 0.734442 0.058 Uiso 1 1 calc R U . . .
H34B H 0.161694 0.708386 0.805219 0.058 Uiso 1 1 calc R U . . .
H34C H 0.075332 0.758158 0.740216 0.058 Uiso 1 1 calc R U . . .
C35 C 0.24505(11) 0.30747(10) 0.66738(7) 0.0206(2) Uani 1 1 d . . . . .
C36 C 0.26349(12) 0.27984(11) 0.60157(7) 0.0225(3) Uani 1 1 d . . . . .
C37 C 0.25694(13) 0.18334(11) 0.59387(8) 0.0278(3) Uani 1 1 d . . . . .
H37 H 0.268886 0.163201 0.549649 0.033 Uiso 1 1 calc R U . . .
C38 C 0.23343(14) 0.11707(12) 0.64941(9) 0.0324(3) Uani 1 1 d . . . . .
H38 H 0.227047 0.053039 0.642997 0.039 Uiso 1 1 calc R U . . .
C39 C 0.21919(14) 0.14392(12) 0.71438(8) 0.0310(3) Uani 1 1 d . . . . .
H39 H 0.204805 0.097153 0.752436 0.037 Uiso 1 1 calc R U . . .
C40 C 0.22564(12) 0.23862(11) 0.72486(7) 0.0247(3) Uani 1 1 d . . . . .
C41 C 0.29410(12) 0.34826(11) 0.53954(7) 0.0239(3) Uani 1 1 d . . . . .
H41 H 0.283237 0.417830 0.553076 0.029 Uiso 1 1 calc R U . . .
C42 C 0.42792(14) 0.29246(13) 0.51636(8) 0.0331(3) Uani 1 1 d . . . . .
H42A H 0.438861 0.226740 0.499511 0.050 Uiso 1 1 calc R U . . .
H42B H 0.481603 0.274277 0.555103 0.050 Uiso 1 1 calc R U . . .
H42C H 0.449269 0.340499 0.479577 0.050 Uiso 1 1 calc R U . . .
C43 C 0.20980(15) 0.37264(12) 0.47967(7) 0.0313(3) Uani 1 1 d . . . . .
H43A H 0.229139 0.420659 0.441982 0.047 Uiso 1 1 calc R U . . .
H43B H 0.123736 0.407249 0.494791 0.047 Uiso 1 1 calc R U . . .
H43C H 0.222655 0.305588 0.463974 0.047 Uiso 1 1 calc R U . . .
C44 C 0.21103(13) 0.26809(12) 0.79621(7) 0.0276(3) Uani 1 1 d . . . . .
H44 H 0.265318 0.307145 0.797454 0.033 Uiso 1 1 calc R U . . .
C45 C 0.07908(14) 0.34497(14) 0.81120(8) 0.0349(3) Uani 1 1 d . . . . .
H45A H 0.057941 0.411653 0.778384 0.052 Uiso 1 1 calc R U . . .
H45B H 0.072773 0.360972 0.857818 0.052 Uiso 1 1 calc R U . . .
H45C H 0.022146 0.311463 0.807001 0.052 Uiso 1 1 calc R U . . .
C46 C 0.25257(17) 0.17036(14) 0.85276(8) 0.0398(4) Uani 1 1 d . . . . .
H46A H 0.192998 0.136858 0.858460 0.060 Uiso 1 1 calc R U . . .
H46B H 0.257743 0.193056 0.895853 0.060 Uiso 1 1 calc R U . . .
H46C H 0.333597 0.118542 0.840200 0.060 Uiso 1 1 calc R U . . .
C47 C 0.36413(14) 0.55248(10) 0.81477(7) 0.0261(3) Uani 1 1 d . . . . .
C48 C 0.44389(16) 0.60560(12) 0.80226(8) 0.0328(3) Uani 1 1 d . . . . .
C49 C 0.48549(17) 0.62992(13) 0.85808(9) 0.0375(4) Uani 1 1 d D . . . .
H49 H 0.541357 0.664421 0.850266 0.045 Uiso 1 1 calc R U . . .
C50 C 0.44659(17) 0.60454(14) 0.92384(9) 0.0400(4) Uani 1 1 d . . . . .
H50 H 0.473882 0.622900 0.961117 0.048 Uiso 1 1 calc R U . . .
C51 C 0.36764(16) 0.55223(14) 0.93545(8) 0.0379(4) Uani 1 1 d . . . . .
H51 H 0.341747 0.534457 0.981136 0.045 Uiso 1 1 calc R U . . .
C52 C 0.32467(14) 0.52465(12) 0.88194(7) 0.0297(3) Uani 1 1 d . . . . .
C53 C 0.4834(2) 0.64063(17) 0.73054(10) 0.0360(5) Uani 0.908(4) 1 d D . P A 1
H53 H 0.434575 0.627998 0.697470 0.043 Uiso 0.908(4) 1 calc R U P A 1
C54 C 0.6190(2) 0.5712(2) 0.71894(11) 0.0533(6) Uani 0.908(4) 1 d D . P A 1
H54A H 0.644571 0.591371 0.671874 0.080 Uiso 0.908(4) 1 calc R U P A 1
H54B H 0.631194 0.495543 0.726426 0.080 Uiso 0.908(4) 1 calc R U P A 1
H54C H 0.668525 0.582179 0.751078 0.080 Uiso 0.908(4) 1 calc R U P A 1
C55 C 0.4611(3) 0.76017(19) 0.71656(13) 0.0655(8) Uani 0.908(4) 1 d D . P A 1
H55A H 0.481554 0.780049 0.668428 0.098 Uiso 0.908(4) 1 calc R U P A 1
H55B H 0.513105 0.773186 0.746035 0.098 Uiso 0.908(4) 1 calc R U P A 1
H55C H 0.374353 0.803452 0.726301 0.098 Uiso 0.908(4) 1 calc R U P A 1
C53' C 0.5438(15) 0.6019(13) 0.7338(6) 0.023(4) Uani 0.092(4) 1 d D U P A 2
H53' H 0.554526 0.537206 0.713856 0.028 Uiso 0.092(4) 1 calc R U P A 2
C54' C 0.6730(14) 0.5957(15) 0.7403(9) 0.034(4) Uani 0.092(4) 1 d D U P A 2
H54D H 0.725956 0.522769 0.760756 0.051 Uiso 0.092(4) 1 calc R U P A 2
H54E H 0.669989 0.646570 0.769609 0.051 Uiso 0.092(4) 1 calc R U P A 2
H54F H 0.706268 0.613587 0.694859 0.051 Uiso 0.092(4) 1 calc R U P A 2
C55' C 0.4713(16) 0.6981(14) 0.6821(10) 0.041(5) Uani 0.092(4) 1 d D U P A 2
H55D H 0.517794 0.695816 0.638351 0.061 Uiso 0.092(4) 1 calc R U P A 2
H55E H 0.457666 0.764305 0.699092 0.061 Uiso 0.092(4) 1 calc R U P A 2
H55F H 0.391829 0.696108 0.675345 0.061 Uiso 0.092(4) 1 calc R U P A 2
C56 C 0.23382(15) 0.47064(13) 0.89766(8) 0.0338(3) Uani 1 1 d . . . . .
H56 H 0.244600 0.426540 0.860989 0.041 Uiso 1 1 calc R U . . .
C57 C 0.10011(17) 0.55314(16) 0.89681(10) 0.0454(4) Uani 1 1 d . . . . .
H57A H 0.079875 0.591623 0.850121 0.068 Uiso 1 1 calc R U . . .
H57B H 0.090126 0.604319 0.927454 0.068 Uiso 1 1 calc R U . . .
H57C H 0.044929 0.516190 0.912319 0.068 Uiso 1 1 calc R U . . .
C58 C 0.25451(19) 0.39589(16) 0.96653(9) 0.0455(4) Uani 1 1 d . . . . .
H58A H 0.202699 0.355076 0.970438 0.068 Uiso 1 1 calc R U . . .
H58B H 0.232844 0.438492 1.003806 0.068 Uiso 1 1 calc R U . . .
H58C H 0.341225 0.346207 0.969471 0.068 Uiso 1 1 calc R U . . .
C59 C 0.83881(13) 0.29678(11) 0.71875(7) 0.0236(3) Uani 1 1 d . . . . .
H59A H 0.927833 0.257495 0.713004 0.035 Uiso 1 1 calc R U . . .
H59B H 0.822151 0.337249 0.756836 0.035 Uiso 1 1 calc R U . . .
H59C H 0.806379 0.346495 0.676565 0.035 Uiso 1 1 calc R U . . .
C60 C 0.45678(14) 0.48646(12) 0.61395(7) 0.0279(3) Uani 1 1 d . . . . .
H60A H 0.472192 0.442145 0.578065 0.042 Uiso 1 1 calc R U . . .
H60B H 0.532294 0.494934 0.621358 0.042 Uiso 1 1 calc R U . . .
H60C H 0.391620 0.557133 0.599811 0.042 Uiso 1 1 calc R U . . .
C61 C 0.51776(14) 0.25245(14) 0.83071(8) 0.0394(4) Uani 1 1 d . . . . .


_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
Ga1 C59 1.9898(13) . ?
Ga1 N1 1.9963(11) . ?
Ga1 N2 2.0130(11) . ?
Ga1 Si1 2.4213(4) . ?
Ga2 C60 1.9923(14) . ?
Ga2 N4 2.0082(11) . ?
Ga2 N3 2.0105(11) . ?
Ga2 Si1 2.4314(4) . ?
Si1 C61 1.7703(18) . ?
O1 C61 1.144(2) . ?
N1 C1 1.3320(17) . ?
N1 C6 1.4422(16) . ?
N2 C3 1.3279(16) . ?
N2 C18 1.4441(16) . ?
N3 C30 1.3228(17) . ?
N3 C35 1.4439(16) . ?
N4 C32 1.3374(18) . ?
N4 C47 1.4510(16) . ?
C1 C2 1.3994(18) . ?
C1 C4 1.5115(18) . ?
C2 C3 1.4075(18) . ?
C3 C5 1.5059(18) . ?
C6 C7 1.397(2) . ?
C6 C11 1.414(2) . ?
C7 C8 1.4027(19) . ?
C7 C12 1.514(2) . ?
C8 C9 1.381(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.398(2) . ?
C11 C15 1.519(3) . ?
C12 C14 1.533(2) . ?
C12 C13 1.538(2) . ?
C15 C17 1.521(2) . ?
C15 C16 1.527(3) . ?
C18 C19 1.4077(19) . ?
C18 C23 1.4090(19) . ?
C19 C20 1.3992(19) . ?
C19 C24 1.519(2) . ?
C20 C21 1.384(2) . ?
C21 C22 1.376(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.516(2) . ?
C24 C26 1.530(2) . ?
C24 C25 1.535(2) . ?
C27 C28 1.527(2) . ?
C27 C29 1.532(2) . ?
C30 C31 1.410(2) . ?
C30 C33 1.5082(18) . ?
C31 C32 1.399(2) . ?
C32 C34 1.5171(19) . ?
C35 C36 1.4006(19) . ?
C35 C40 1.4100(18) . ?
C36 C37 1.4032(19) . ?
C36 C41 1.5185(19) . ?
C37 C38 1.381(2) . ?
C38 C39 1.384(2) . ?
C39 C40 1.395(2) . ?
C40 C44 1.520(2) . ?
C41 C42 1.525(2) . ?
C41 C43 1.5333(19) . ?
C44 C46 1.530(2) . ?
C44 C45 1.532(2) . ?
C47 C48 1.397(2) . ?
C47 C52 1.408(2) . ?
C48 C49 1.404(2) . ?
C48 C53 1.511(2) . ?
C48 C53' 1.708(15) . ?
C49 C50 1.373(3) . ?
C50 C51 1.380(3) . ?
C51 C52 1.398(2) . ?
C52 C56 1.524(2) . ?
C53 C54 1.525(3) . ?
C53 C55 1.538(3) . ?
C53' C55' 1.520(13) . ?
C53' C54' 1.521(13) . ?
C56 C58 1.530(2) . ?
C56 C57 1.534(2) . ?

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
C59 Ga1 N1 106.34(5) . . ?
C59 Ga1 N2 103.28(5) . . ?
N1 Ga1 N2 93.37(4) . . ?
C59 Ga1 Si1 128.06(4) . . ?
N1 Ga1 Si1 111.15(3) . . ?
N2 Ga1 Si1 108.90(3) . . ?
C60 Ga2 N4 106.47(5) . . ?
C60 Ga2 N3 105.09(5) . . ?
N4 Ga2 N3 92.52(5) . . ?
C60 Ga2 Si1 117.41(5) . . ?
N4 Ga2 Si1 125.32(3) . . ?
N3 Ga2 Si1 105.09(3) . . ?
C61 Si1 Ga1 95.16(5) . . ?
C61 Si1 Ga2 94.13(5) . . ?
Ga1 Si1 Ga2 116.105(16) . . ?
C1 N1 C6 118.84(11) . . ?
C1 N1 Ga1 117.27(8) . . ?
C6 N1 Ga1 123.50(8) . . ?
C3 N2 C18 118.23(11) . . ?
C3 N2 Ga1 116.96(9) . . ?
C18 N2 Ga1 123.95(8) . . ?
C30 N3 C35 119.50(11) . . ?
C30 N3 Ga2 118.45(9) . . ?
C35 N3 Ga2 121.76(8) . . ?
C32 N4 C47 116.64(11) . . ?
C32 N4 Ga2 115.92(9) . . ?
C47 N4 Ga2 126.10(9) . . ?
N1 C1 C2 123.21(12) . . ?
N1 C1 C4 119.90(12) . . ?
C2 C1 C4 116.88(12) . . ?
C1 C2 C3 128.07(12) . . ?
N2 C3 C2 124.15(12) . . ?
N2 C3 C5 119.75(12) . . ?
C2 C3 C5 116.09(11) . . ?
C7 C6 C11 121.63(13) . . ?
C7 C6 N1 120.32(13) . . ?
C11 C6 N1 118.04(14) . . ?
C6 C7 C8 118.29(15) . . ?
C6 C7 C12 122.88(12) . . ?
C8 C7 C12 118.82(15) . . ?
C9 C8 C7 120.64(18) . . ?
C10 C9 C8 120.57(15) . . ?
C9 C10 C11 121.20(16) . . ?
C10 C11 C6 117.67(17) . . ?
C10 C11 C15 120.00(15) . . ?
C6 C11 C15 122.31(14) . . ?
C7 C12 C14 112.09(13) . . ?
C7 C12 C13 110.06(14) . . ?
C14 C12 C13 111.11(15) . . ?
C11 C15 C17 113.02(16) . . ?
C11 C15 C16 111.62(16) . . ?
C17 C15 C16 109.40(16) . . ?
C19 C18 C23 120.64(12) . . ?
C19 C18 N2 120.28(12) . . ?
C23 C18 N2 119.07(12) . . ?
C20 C19 C18 118.32(13) . . ?
C20 C19 C24 118.53(13) . . ?
C18 C19 C24 123.15(12) . . ?
C21 C20 C19 121.35(15) . . ?
C22 C21 C20 119.75(14) . . ?
C21 C22 C23 121.33(14) . . ?
C22 C23 C18 118.52(14) . . ?
C22 C23 C27 119.76(13) . . ?
C18 C23 C27 121.72(13) . . ?
C19 C24 C26 110.80(13) . . ?
C19 C24 C25 112.32(12) . . ?
C26 C24 C25 109.00(13) . . ?
C23 C27 C28 111.59(14) . . ?
C23 C27 C29 111.37(14) . . ?
C28 C27 C29 111.52(15) . . ?
N3 C30 C31 123.04(12) . . ?
N3 C30 C33 120.32(12) . . ?
C31 C30 C33 116.63(12) . . ?
C32 C31 C30 127.53(12) . . ?
N4 C32 C31 124.31(12) . . ?
N4 C32 C34 119.55(13) . . ?
C31 C32 C34 116.13(13) . . ?
C36 C35 C40 121.30(12) . . ?
C36 C35 N3 120.79(11) . . ?
C40 C35 N3 117.89(12) . . ?
C35 C36 C37 118.03(12) . . ?
C35 C36 C41 122.50(12) . . ?
C37 C36 C41 119.43(12) . . ?
C38 C37 C36 121.21(14) . . ?
C37 C38 C39 120.02(13) . . ?
C38 C39 C40 121.01(14) . . ?
C39 C40 C35 118.35(13) . . ?
C39 C40 C44 121.22(13) . . ?
C35 C40 C44 120.43(12) . . ?
C36 C41 C42 110.14(11) . . ?
C36 C41 C43 112.24(11) . . ?
C42 C41 C43 109.45(12) . . ?
C40 C44 C46 113.22(13) . . ?
C40 C44 C45 111.78(12) . . ?
C46 C44 C45 110.38(13) . . ?
C48 C47 C52 120.93(13) . . ?
C48 C47 N4 120.09(13) . . ?
C52 C47 N4 118.86(13) . . ?
C47 C48 C49 118.81(15) . . ?
C47 C48 C53 122.04(14) . . ?
C49 C48 C53 119.12(15) . . ?
C47 C48 C53' 126.6(5) . . ?
C49 C48 C53' 109.9(5) . . ?
C50 C49 C48 120.95(16) . . ?
C49 C50 C51 119.61(14) . . ?
C50 C51 C52 121.90(16) . . ?
C51 C52 C47 117.78(15) . . ?
C51 C52 C56 119.53(14) . . ?
C47 C52 C56 122.64(13) . . ?
C48 C53 C54 108.91(16) . . ?
C48 C53 C55 112.80(19) . . ?
C54 C53 C55 110.5(2) . . ?
C55' C53' C54' 111.1(12) . . ?
C55' C53' C48 104.2(12) . . ?
C54' C53' C48 122.8(10) . . ?
C52 C56 C58 113.32(14) . . ?
C52 C56 C57 111.70(14) . . ?
C58 C56 C57 108.33(14) . . ?
O1 C61 Si1 170.82(19) . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.047

