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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lk_045m

_database_code_depnum_ccdc_archive 'CCDC 2270892'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2024-02-12 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 H83 Cl Ga N4 O Si'
_chemical_formula_weight         985.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.8260(8)
_cell_length_b                   13.0023(8)
_cell_length_c                   18.3120(10)
_cell_angle_alpha                83.087(2)
_cell_angle_beta                 75.811(2)
_cell_angle_gamma                69.828(2)
_cell_volume                     2776.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      80.22

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1058
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.632
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     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            128716
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         80.466
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12043
_reflns_number_gt                11089
_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:
 The ligands of the silicon atom show a correlated disorder over two sites. All
 corresponding bond lengths were restrained to be equal (SADI) and the phenyl
 ring of the amidinate was restrained to planarity (FLAT). Global RIGU and SIMU
 restraints were applied to the displacement parameters of the disordered
 atoms. Additional specific SIMU restraints or common displacement parameters
 (EADP) were used for atoms in close proximity. The solvent molecules were
 restrained to a regular hexagon (SADI, FLAT) and RIGU and SIMU restraints were
 applied to their displacement parameters. One the solvent molecules is
 disordered over a centre of inversion. The local symmetry was ignored in the
 refinement (negative PART). Due to the vast disorder and consequent use of
 restraints the quantitative results may be unreliable and biassed and should
 be carefully interpreted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.1634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12043
_refine_ls_number_parameters     839
_refine_ls_number_restraints     1336
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.32618(2) 0.64925(2) 0.19201(2) 0.01752(7) Uani 1 1 d . . . . .
Cl1 Cl 0.24664(3) 0.57691(3) 0.12107(2) 0.02256(9) Uani 1 1 d . . . . .
Si1 Si 0.19336(4) 0.72816(4) 0.30458(3) 0.02404(11) Uani 1 1 d . . . . .
N1 N 0.45628(11) 0.51783(11) 0.20725(7) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.41863(11) 0.71434(11) 0.11108(7) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.53776(14) 0.47811(13) 0.14735(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.54688(14) 0.53351(14) 0.07642(9) 0.0208(3) Uani 1 1 d . . . . .
H2 H 0.591825 0.489993 0.034574 0.025 Uiso 1 1 calc R U . . .
C3 C 0.49752(14) 0.64489(14) 0.06055(9) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.62859(15) 0.36869(14) 0.15345(10) 0.0254(3) Uani 1 1 d . . . . .
H4A H 0.593406 0.311013 0.166488 0.038 Uiso 1 1 calc R U . . .
H4B H 0.667803 0.370417 0.192750 0.038 Uiso 1 1 calc R U . . .
H4C H 0.683556 0.353549 0.105086 0.038 Uiso 1 1 calc R U . . .
C5 C 0.53526(16) 0.68771(15) -0.01831(9) 0.0258(3) Uani 1 1 d . . . . .
H5A H 0.607076 0.634964 -0.043199 0.039 Uiso 1 1 calc R U . . .
H5B H 0.546238 0.758078 -0.015906 0.039 Uiso 1 1 calc R U . . .
H5C H 0.476957 0.697894 -0.047000 0.039 Uiso 1 1 calc R U . . .
C6 C 0.46045(14) 0.45824(13) 0.27930(9) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.41992(15) 0.36869(14) 0.29622(9) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.42723(17) 0.31253(15) 0.36586(10) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.399982 0.251940 0.378358 0.034 Uiso 1 1 calc R U . . .
C9 C 0.47340(18) 0.34356(16) 0.41688(10) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.478799 0.303700 0.463592 0.037 Uiso 1 1 calc R U . . .
C10 C 0.51180(16) 0.43299(15) 0.39973(10) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.542839 0.454158 0.435234 0.033 Uiso 1 1 calc R U . . .
C11 C 0.50568(14) 0.49246(14) 0.33125(9) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.36722(18) 0.33093(16) 0.24320(11) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.374599 0.375081 0.194728 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4267(2) 0.20934(17) 0.22588(13) 0.0415(5) Uani 1 1 d . . . . .
H13A H 0.417961 0.164500 0.272523 0.062 Uiso 1 1 calc R U . . .
H13B H 0.507855 0.196395 0.204297 0.062 Uiso 1 1 calc R U . . .
H13C H 0.392464 0.189431 0.189750 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2410(2) 0.3512(2) 0.27673(15) 0.0452(5) Uani 1 1 d . . . . .
H14A H 0.203029 0.428936 0.287761 0.068 Uiso 1 1 calc R U . . .
H14B H 0.232099 0.306439 0.323392 0.068 Uiso 1 1 calc R U . . .
H14C H 0.206695 0.331346 0.240595 0.068 Uiso 1 1 calc R U . . .
C15 C 0.54967(15) 0.58918(15) 0.31324(10) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.502668 0.642813 0.280329 0.029 Uiso 1 1 calc R U . . .
C16 C 0.67356(17) 0.55373(18) 0.26883(11) 0.0337(4) Uani 1 1 d . . . . .
H16A H 0.719235 0.490348 0.294937 0.050 Uiso 1 1 calc R U . . .
H16B H 0.703700 0.614404 0.265001 0.050 Uiso 1 1 calc R U . . .
H16C H 0.676942 0.533784 0.218165 0.050 Uiso 1 1 calc R U . . .
C17 C 0.53810(17) 0.64861(17) 0.38350(11) 0.0309(4) Uani 1 1 d . . . . .
H17A H 0.591137 0.601387 0.413711 0.046 Uiso 1 1 calc R U . . .
H17B H 0.460011 0.665820 0.413500 0.046 Uiso 1 1 calc R U . . .
H17C H 0.555760 0.716689 0.368287 0.046 Uiso 1 1 calc R U . . .
C18 C 0.40023(14) 0.83057(13) 0.09770(9) 0.0201(3) Uani 1 1 d . . . . .
C19 C 0.31147(15) 0.89730(14) 0.06371(9) 0.0218(3) Uani 1 1 d . . . . .
C20 C 0.29286(16) 1.01007(15) 0.05625(10) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.230901 1.056693 0.035572 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36252(17) 1.05497(15) 0.07829(11) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.348193 1.131911 0.072966 0.037 Uiso 1 1 calc R U . . .
C22 C 0.45323(17) 0.98817(15) 0.10812(10) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.502752 1.019504 0.121138 0.034 Uiso 1 1 calc R U . . .
C23 C 0.47357(15) 0.87530(14) 0.11953(9) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.23638(15) 0.85212(14) 0.03362(9) 0.0228(3) Uani 1 1 d . . . . .
H24 H 0.268428 0.770254 0.036201 0.027 Uiso 1 1 calc R U . . .
C25 C 0.23366(18) 0.88969(16) -0.04888(10) 0.0305(4) Uani 1 1 d . . . . .
H25A H 0.195770 0.969170 -0.051960 0.046 Uiso 1 1 calc R U . . .
H25B H 0.191793 0.852519 -0.068210 0.046 Uiso 1 1 calc R U . . .
H25C H 0.311673 0.871342 -0.079130 0.046 Uiso 1 1 calc R U . . .
C26 C 0.11547(16) 0.88641(17) 0.08206(11) 0.0317(4) Uani 1 1 d . . . . .
H26A H 0.117581 0.860667 0.134388 0.048 Uiso 1 1 calc R U . . .
H26B H 0.069111 0.854049 0.063076 0.048 Uiso 1 1 calc R U . . .
H26C H 0.082152 0.966513 0.079769 0.048 Uiso 1 1 calc R U . . .
C27 C 0.57215(16) 0.80492(16) 0.15498(10) 0.0269(4) Uani 1 1 d . . . . .
H27 H 0.552836 0.739475 0.180784 0.032 Uiso 1 1 calc R U . . .
C28 C 0.68273(18) 0.76403(19) 0.09644(12) 0.0380(5) Uani 1 1 d . . . . .
H28A H 0.743633 0.719033 0.121561 0.057 Uiso 1 1 calc R U . . .
H28B H 0.702767 0.826827 0.069608 0.057 Uiso 1 1 calc R U . . .
H28C H 0.672996 0.719892 0.060435 0.057 Uiso 1 1 calc R U . . .
C29 C 0.59252(19) 0.8654(2) 0.21391(14) 0.0464(6) Uani 1 1 d . . . . .
H29A H 0.642287 0.812657 0.243964 0.070 Uiso 1 1 calc R U . . .
H29B H 0.519589 0.903219 0.247001 0.070 Uiso 1 1 calc R U . . .
H29C H 0.628733 0.919203 0.188550 0.070 Uiso 1 1 calc R U . . .
N3_6 N 0.1310(5) 0.8763(6) 0.3103(6) 0.0234(11) Uani 0.785(3) 1 d D U P A 1
N4_6 N 0.0412(4) 0.7785(3) 0.2855(3) 0.0215(7) Uani 0.785(3) 1 d D U P A 1
C30_6 C 0.0296(3) 0.8790(3) 0.2995(4) 0.0216(8) Uani 0.785(3) 1 d D U P A 1
C31_6 C -0.0733(3) 0.9791(2) 0.30501(17) 0.0277(6) Uani 0.785(3) 1 d D U P A 1
C32_6 C -0.1371(4) 1.0164(4) 0.3756(3) 0.0349(8) Uani 0.785(3) 1 d D U P A 1
H32_6 H -0.116150 0.977601 0.420041 0.042 Uiso 0.785(3) 1 calc R U P A 1
C33_6 C -0.2316(5) 1.1108(4) 0.3808(2) 0.0505(12) Uani 0.785(3) 1 d D U P A 1
H33_6 H -0.276807 1.135199 0.428869 0.061 Uiso 0.785(3) 1 calc R U P A 1
C34_6 C -0.2604(3) 1.1695(3) 0.3163(2) 0.0647(13) Uani 0.785(3) 1 d D U P A 1
H34_6 H -0.323744 1.235260 0.320190 0.078 Uiso 0.785(3) 1 calc R U P A 1
C35_6 C -0.1964(3) 1.1320(3) 0.24611(17) 0.0663(13) Uani 0.785(3) 1 d D U P A 1
H35_6 H -0.215874 1.172117 0.201733 0.080 Uiso 0.785(3) 1 calc R U P A 1
C36_6 C -0.1041(3) 1.0363(3) 0.24054(14) 0.0441(8) Uani 0.785(3) 1 d D U P A 1
H36_6 H -0.061841 1.009757 0.192326 0.053 Uiso 0.785(3) 1 calc R U P A 1
C41_6 C -0.0479(2) 0.7335(2) 0.27925(16) 0.0253(5) Uani 0.785(3) 1 d D U P A 1
C42_6 C 0.0034(2) 0.6090(2) 0.28761(15) 0.0301(5) Uani 0.785(3) 1 d D U P A 1
H42A_6 H 0.023959 0.589092 0.336791 0.045 Uiso 0.785(3) 1 calc R U P A 1
H42B_6 H 0.071682 0.582859 0.247513 0.045 Uiso 0.785(3) 1 calc R U P A 1
H42C_6 H -0.052380 0.575078 0.283885 0.045 Uiso 0.785(3) 1 calc R U P A 1
C43_6 C -0.1557(4) 0.7726(4) 0.3416(2) 0.0345(9) Uani 0.785(3) 1 d D U P A 1
H43A_6 H -0.134772 0.759895 0.390742 0.052 Uiso 0.785(3) 1 calc R U P A 1
H43B_6 H -0.206731 0.731700 0.340557 0.052 Uiso 0.785(3) 1 calc R U P A 1
H43C_6 H -0.194326 0.851036 0.333367 0.052 Uiso 0.785(3) 1 calc R U P A 1
C44_6 C -0.0776(2) 0.7631(3) 0.20162(15) 0.0356(6) Uani 0.785(3) 1 d D U P A 1
H44A_6 H -0.107363 0.843008 0.194640 0.053 Uiso 0.785(3) 1 calc R U P A 1
H44B_6 H -0.135421 0.731503 0.198231 0.053 Uiso 0.785(3) 1 calc R U P A 1
H44C_6 H -0.009135 0.733636 0.162334 0.053 Uiso 0.785(3) 1 calc R U P A 1
C37_6 C 0.1700(3) 0.9647(3) 0.3263(3) 0.0257(8) Uani 0.785(3) 1 d D U P A 1
C38_6 C 0.1324(5) 0.9879(6) 0.4110(3) 0.0336(10) Uani 0.785(3) 1 d D U P A 1
H38A_6 H 0.154365 0.918870 0.440512 0.050 Uiso 0.785(3) 1 calc R U P A 1
H38B_6 H 0.049586 1.022633 0.424421 0.050 Uiso 0.785(3) 1 calc R U P A 1
H38C_6 H 0.169345 1.037098 0.422041 0.050 Uiso 0.785(3) 1 calc R U P A 1
C39_6 C 0.1290(3) 1.0699(2) 0.27930(17) 0.0408(7) Uani 0.785(3) 1 d D U P A 1
H39A_6 H 0.165133 1.121968 0.286635 0.061 Uiso 0.785(3) 1 calc R U P A 1
H39B_6 H 0.046127 1.102353 0.295189 0.061 Uiso 0.785(3) 1 calc R U P A 1
H39C_6 H 0.149303 1.052935 0.225889 0.061 Uiso 0.785(3) 1 calc R U P A 1
C40_6 C 0.3004(3) 0.9215(3) 0.30678(18) 0.0340(6) Uani 0.785(3) 1 d D U P A 1
H40A_6 H 0.327574 0.854601 0.337320 0.051 Uiso 0.785(3) 1 calc R U P A 1
H40B_6 H 0.329715 0.977207 0.317302 0.051 Uiso 0.785(3) 1 calc R U P A 1
H40C_6 H 0.327232 0.905101 0.253214 0.051 Uiso 0.785(3) 1 calc R U P A 1
N3_7 N 0.147(2) 0.887(2) 0.307(2) 0.029(4) Uani 0.215(3) 1 d D U P A 2
N4_7 N 0.0314(14) 0.8125(13) 0.2875(15) 0.033(3) Uani 0.215(3) 1 d D U P A 2
C30_7 C 0.0430(15) 0.9060(12) 0.2986(16) 0.029(3) Uani 0.215(3) 1 d D U P A 2
C31_7 C -0.0493(12) 1.0174(10) 0.3030(7) 0.048(3) Uani 0.215(3) 1 d D U P A 2
C32_7 C -0.1323(18) 1.0460(13) 0.3698(9) 0.060(7) Uani 0.215(3) 1 d D U P A 2
H32_7 H -0.130887 0.995913 0.412133 0.072 Uiso 0.215(3) 1 calc R U P A 2
C33_7 C -0.2162(17) 1.1476(14) 0.3735(9) 0.072(7) Uani 0.215(3) 1 d D U P A 2
H33_7 H -0.272812 1.167284 0.418556 0.087 Uiso 0.215(3) 1 calc R U P A 2
C34_7 C -0.2182(15) 1.2209(14) 0.3118(8) 0.090(7) Uani 0.215(3) 1 d D U P A 2
H34_7 H -0.276402 1.290314 0.314771 0.108 Uiso 0.215(3) 1 calc R U P A 2
C35_7 C -0.1356(12) 1.1933(11) 0.2459(7) 0.071(4) Uani 0.215(3) 1 d D U P A 2
H35_7 H -0.137396 1.243657 0.203681 0.086 Uiso 0.215(3) 1 calc R U P A 2
C36_7 C -0.0503(11) 1.0921(10) 0.2417(6) 0.061(4) Uani 0.215(3) 1 d D U P A 2
H36_7 H 0.007422 1.073715 0.196974 0.073 Uiso 0.215(3) 1 calc R U P A 2
C41_7 C -0.0700(12) 0.7869(13) 0.2824(9) 0.062(4) Uani 0.215(3) 1 d D U P A 2
C39_7 C 0.2139(15) 1.0481(13) 0.2732(8) 0.063(3) Uani 0.215(3) 1 d D U P A 2
H39D_7 H 0.259486 1.085776 0.287946 0.094 Uiso 0.215(3) 1 calc R U P A 2
H39E_7 H 0.138028 1.100261 0.271745 0.094 Uiso 0.215(3) 1 calc R U P A 2
H39F_7 H 0.251217 1.018267 0.223258 0.094 Uiso 0.215(3) 1 calc R U P A 2
C40_7 C 0.3222(14) 0.8746(15) 0.3354(13) 0.071(5) Uani 0.215(3) 1 d D U P A 2
H40D_7 H 0.314039 0.811828 0.368902 0.107 Uiso 0.215(3) 1 calc R U P A 2
H40E_7 H 0.363128 0.911869 0.355590 0.107 Uiso 0.215(3) 1 calc R U P A 2
H40F_7 H 0.364862 0.849011 0.285119 0.107 Uiso 0.215(3) 1 calc R U P A 2
C38_7 C 0.128(3) 1.001(4) 0.4067(17) 0.076(10) Uani 0.215(3) 1 d D U P A 2
H38D_7 H 0.162110 0.956951 0.447599 0.114 Uiso 0.215(3) 1 calc R U P A 2
H38E_7 H 0.051698 0.996820 0.412087 0.114 Uiso 0.215(3) 1 calc R U P A 2
H38F_7 H 0.123248 1.077224 0.409067 0.114 Uiso 0.215(3) 1 calc R U P A 2
C37_7 C 0.2029(14) 0.9554(14) 0.3302(11) 0.043(4) Uani 0.215(3) 1 d D U P A 2
C42_7 C -0.0248(14) 0.6787(16) 0.2455(15) 0.095(7) Uani 0.215(3) 1 d D U P A 2
H42D_7 H 0.021756 0.623391 0.276213 0.114 Uiso 0.215(3) 1 calc R U P A 2
H42E_7 H 0.021988 0.685592 0.195288 0.114 Uiso 0.215(3) 1 calc R U P A 2
H42F_7 H -0.088417 0.656439 0.240924 0.114 Uiso 0.215(3) 1 calc R U P A 2
C43_7 C -0.139(2) 0.773(3) 0.3615(11) 0.075(7) Uani 0.215(3) 1 d D U P A 2
H43D_7 H -0.170676 0.843349 0.386173 0.112 Uiso 0.215(3) 1 calc R U P A 2
H43E_7 H -0.089945 0.718671 0.391075 0.112 Uiso 0.215(3) 1 calc R U P A 2
H43F_7 H -0.201610 0.747907 0.357876 0.112 Uiso 0.215(3) 1 calc R U P A 2
C44_7 C -0.1421(12) 0.8777(16) 0.2353(11) 0.085(5) Uani 0.215(3) 1 d D U P A 2
H44D_7 H -0.177894 0.944982 0.263656 0.127 Uiso 0.215(3) 1 calc R U P A 2
H44E_7 H -0.201252 0.853868 0.224527 0.127 Uiso 0.215(3) 1 calc R U P A 2
H44F_7 H -0.093007 0.891951 0.187816 0.127 Uiso 0.215(3) 1 calc R U P A 2
C1_1 C 0.0746(2) 0.6522(2) 0.97213(14) 0.0461(5) Uani 1 1 d D U . . .
H1_1 H 0.105235 0.665054 1.011097 0.055 Uiso 1 1 calc R U . . .
C2_1 C -0.0057(3) 0.7361(2) 0.94416(19) 0.0629(8) Uani 1 1 d D U . . .
H2_1 H -0.030555 0.807434 0.963216 0.075 Uiso 1 1 calc R U . . .
C3_1 C -0.0504(4) 0.7168(3) 0.8882(2) 0.0953(15) Uani 1 1 d D U . . .
H3_1 H -0.107006 0.774625 0.868909 0.114 Uiso 1 1 calc R U . . .
C4_1 C -0.0132(3) 0.6133(3) 0.8600(2) 0.0905(14) Uani 1 1 d D U . . .
H4_1 H -0.044159 0.599842 0.821417 0.109 Uiso 1 1 calc R U . . .
C5_1 C 0.0684(2) 0.5305(2) 0.88774(18) 0.0596(7) Uani 1 1 d D U . . .
H5_1 H 0.095356 0.459527 0.867830 0.072 Uiso 1 1 calc R U . . .
C6_1 C 0.1112(2) 0.5498(2) 0.94435(16) 0.0501(6) Uani 1 1 d D U . . .
H6_1 H 0.166698 0.491661 0.964403 0.060 Uiso 1 1 calc R U . . .
C1_2 C 0.4350(15) 0.0982(13) 0.5263(8) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H1_2 H 0.384549 0.160761 0.553420 0.051 Uiso 0.303(3) 1 calc R U P B -1
C4_2 C 0.5734(16) -0.0992(13) 0.4629(9) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H4_2 H 0.617665 -0.170508 0.445458 0.051 Uiso 0.303(3) 1 calc R U P B -1
C2_2 C 0.3983(13) 0.0485(10) 0.4794(7) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H2_2 H 0.324612 0.081705 0.469026 0.051 Uiso 0.303(3) 1 calc R U P B -1
C5_2 C 0.6147(13) -0.0471(11) 0.5033(5) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H5_2 H 0.689733 -0.080183 0.511380 0.051 Uiso 0.303(3) 1 calc R U P B -1
C3_2 C 0.4691(12) -0.0492(10) 0.4477(6) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H3_2 H 0.444233 -0.082031 0.414583 0.051 Uiso 0.303(3) 1 calc R U P B -1
C6_2 C 0.5485(11) 0.0534(10) 0.5325(5) 0.0423(10) Uani 0.303(3) 1 d D U P B -1
H6_2 H 0.580036 0.092212 0.556979 0.051 Uiso 0.303(3) 1 calc R U P B -1
C1_3 C 0.4566(9) 0.0339(10) 0.4407(7) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H1_3 H 0.415932 0.058476 0.401525 0.051 Uiso 0.197(3) 1 calc R U P B -2
C2_3 C 0.4169(10) 0.0905(11) 0.5081(8) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H2_3 H 0.349624 0.152588 0.515879 0.051 Uiso 0.197(3) 1 calc R U P B -2
C3_3 C 0.4819(13) 0.0505(11) 0.5637(8) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H3_3 H 0.455823 0.083605 0.611197 0.051 Uiso 0.197(3) 1 calc R U P B -2
C4_3 C 0.5795(11) -0.0329(11) 0.5506(8) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H4_3 H 0.627069 -0.052038 0.585921 0.051 Uiso 0.197(3) 1 calc R U P B -2
C5_3 C 0.6115(10) -0.0911(12) 0.4869(9) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H5_3 H 0.675107 -0.156551 0.480932 0.051 Uiso 0.197(3) 1 calc R U P B -2
C6_3 C 0.5495(9) -0.0530(12) 0.4311(9) 0.0423(10) Uani 0.197(3) 1 d D U P B -2
H6_3 H 0.574329 -0.090052 0.385104 0.051 Uiso 0.197(3) 1 calc R U P B -2
O1_4 O 0.27754(14) 0.69923(14) 0.37134(9) 0.0275(4) Uani 0.785(3) 1 d D U P A 1
C45_4 C 0.1967(3) 0.6345(2) 0.38805(15) 0.0235(6) Uani 0.785(3) 1 d D U P A 1
H45_4 H 0.231226 0.554458 0.378318 0.028 Uiso 0.785(3) 1 calc R U P A 1
C46_4 C 0.1080(2) 0.6653(3) 0.46002(14) 0.0337(6) Uani 0.785(3) 1 d D U P A 1
H46A_4 H 0.044408 0.639185 0.459070 0.040 Uiso 0.785(3) 1 calc R U P A 1
H46B_4 H 0.077375 0.746246 0.461838 0.040 Uiso 0.785(3) 1 calc R U P A 1
C47_4 C 0.1516(3) 0.6185(2) 0.53247(14) 0.0363(6) Uani 0.785(3) 1 d D U P A 1
H47_4 H 0.223920 0.633789 0.529259 0.044 Uiso 0.785(3) 1 calc R U P A 1
C48_4 C 0.1762(3) 0.4945(3) 0.5400(2) 0.0491(9) Uani 0.785(3) 1 d D U P A 1
H48A_4 H 0.199528 0.466468 0.587698 0.074 Uiso 0.785(3) 1 calc R U P A 1
H48B_4 H 0.237417 0.459417 0.497923 0.074 Uiso 0.785(3) 1 calc R U P A 1
H48C_4 H 0.107370 0.478133 0.539350 0.074 Uiso 0.785(3) 1 calc R U P A 1
C49_4 C 0.0646(4) 0.6735(4) 0.60129(19) 0.0629(11) Uani 0.785(3) 1 d D U P A 1
H49A_4 H 0.087362 0.635121 0.647215 0.094 Uiso 0.785(3) 1 calc R U P A 1
H49B_4 H -0.010316 0.670572 0.600129 0.094 Uiso 0.785(3) 1 calc R U P A 1
H49C_4 H 0.060757 0.750166 0.600780 0.094 Uiso 0.785(3) 1 calc R U P A 1
O1_5 O 0.1546(9) 0.6156(8) 0.3449(5) 0.058(2) Uani 0.215(3) 1 d D U P A 2
C46_5 C 0.1388(16) 0.7041(14) 0.4678(9) 0.069(4) Uani 0.215(3) 1 d D U P A 2
H46A_5 H 0.075301 0.772809 0.463429 0.083 Uiso 0.215(3) 1 calc R U P A 2
H46B_5 H 0.188486 0.720351 0.495268 0.083 Uiso 0.215(3) 1 calc R U P A 2
C45_5 C 0.2071(16) 0.6704(16) 0.3888(9) 0.062(5) Uani 0.215(3) 1 d D U P A 2
H45_5 H 0.288004 0.625908 0.389039 0.075 Uiso 0.215(3) 1 calc R U P A 2
C47_5 C 0.0876(12) 0.6160(13) 0.5166(9) 0.078(5) Uani 0.215(3) 1 d D U P A 2
H47_5 H 0.055043 0.581955 0.485445 0.094 Uiso 0.215(3) 1 calc R U P A 2
C48_5 C 0.1910(13) 0.5328(13) 0.5399(10) 0.0491(9) Uani 0.215(3) 1 d D U P A 2
H48A_5 H 0.213805 0.564409 0.576898 0.074 Uiso 0.215(3) 1 calc R U P A 2
H48B_5 H 0.253738 0.512768 0.495564 0.074 Uiso 0.215(3) 1 calc R U P A 2
H48C_5 H 0.172520 0.467164 0.562403 0.074 Uiso 0.215(3) 1 calc R U P A 2
C49_5 C 0.0001(19) 0.662(2) 0.5881(14) 0.114(9) Uani 0.215(3) 1 d D U P A 2
H49A_5 H 0.006471 0.731763 0.598506 0.171 Uiso 0.215(3) 1 calc R U P A 2
H49B_5 H 0.014508 0.609853 0.630581 0.171 Uiso 0.215(3) 1 calc R U P A 2
H49C_5 H -0.076606 0.674697 0.580904 0.171 Uiso 0.215(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.9614(14) . ?
Ga1 N1 1.9823(13) . ?
Ga1 Cl1 2.2845(4) . ?
Ga1 Si1 2.4054(5) . ?
Si1 C45_5 1.654(18) . ?
Si1 O1_5 1.730(8) . ?
Si1 O1_4 1.7488(16) . ?
Si1 N3_6 1.818(7) . ?
Si1 C45_4 1.835(3) . ?
Si1 N4_6 1.939(4) . ?
Si1 N3_7 1.94(3) . ?
Si1 N4_7 2.069(16) . ?
Si1 C30_6 2.340(4) . ?
N1 C1 1.328(2) . ?
N1 C6 1.450(2) . ?
N2 C3 1.344(2) . ?
N2 C18 1.447(2) . ?
C1 C2 1.407(2) . ?
C1 C4 1.509(2) . ?
C2 C3 1.393(2) . ?
C3 C5 1.510(2) . ?
C6 C7 1.405(2) . ?
C6 C11 1.411(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.519(2) . ?
C8 C9 1.383(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.396(2) . ?
C11 C15 1.519(2) . ?
C12 C14 1.525(3) . ?
C12 C13 1.534(3) . ?
C15 C17 1.530(2) . ?
C15 C16 1.533(3) . ?
C18 C19 1.404(2) . ?
C18 C23 1.414(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.518(2) . ?
C20 C21 1.377(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.398(3) . ?
C23 C27 1.523(3) . ?
C24 C26 1.528(3) . ?
C24 C25 1.536(2) . ?
C27 C28 1.522(3) . ?
C27 C29 1.528(3) . ?
N3_6 C30_6 1.351(5) . ?
N3_6 C37_6 1.485(4) . ?
N4_6 C30_6 1.313(4) . ?
N4_6 C41_6 1.484(4) . ?
C30_6 C31_6 1.492(4) . ?
C31_6 C36_6 1.385(4) . ?
C31_6 C32_6 1.391(5) . ?
C32_6 C33_6 1.390(4) . ?
C33_6 C34_6 1.383(5) . ?
C34_6 C35_6 1.387(4) . ?
C35_6 C36_6 1.384(3) . ?
C41_6 C42_6 1.528(4) . ?
C41_6 C44_6 1.532(4) . ?
C41_6 C43_6 1.535(4) . ?
C37_6 C39_6 1.528(5) . ?
C37_6 C40_6 1.532(4) . ?
C37_6 C38_6 1.541(5) . ?
N3_7 C30_7 1.309(14) . ?
N3_7 C37_7 1.480(14) . ?
N4_7 C30_7 1.319(12) . ?
N4_7 C41_7 1.475(14) . ?
C30_7 C31_7 1.518(15) . ?
C31_7 C36_7 1.392(11) . ?
C31_7 C32_7 1.402(18) . ?
C32_7 C33_7 1.384(12) . ?
C33_7 C34_7 1.386(12) . ?
C34_7 C35_7 1.388(11) . ?
C35_7 C36_7 1.388(10) . ?
C41_7 C42_7 1.499(13) . ?
C41_7 C43_7 1.528(14) . ?
C41_7 C44_7 1.545(13) . ?
C39_7 C37_7 1.517(13) . ?
C40_7 C37_7 1.547(13) . ?
C38_7 C37_7 1.543(14) . ?
C1_1 C2_1 1.365(3) . ?
C1_1 C6_1 1.366(3) . ?
C2_1 C3_1 1.376(4) . ?
C3_1 C4_1 1.381(5) . ?
C4_1 C5_1 1.365(4) . ?
C5_1 C6_1 1.370(4) . ?
C1_2 C2_2 1.386(9) . ?
C1_2 C6_2 1.398(10) . ?
C4_2 C3_2 1.353(10) . ?
C4_2 C5_2 1.359(9) . ?
C2_2 C3_2 1.378(9) . ?
C5_2 C6_2 1.376(9) . ?
C1_3 C6_3 1.320(10) . ?
C1_3 C2_3 1.406(10) . ?
C2_3 C3_3 1.411(11) . ?
C3_3 C4_3 1.334(11) . ?
C4_3 C5_3 1.365(10) . ?
C5_3 C6_3 1.389(11) . ?
O1_4 C45_4 1.503(3) . ?
C45_4 C46_4 1.507(3) . ?
C46_4 C47_4 1.542(4) . ?
C47_4 C49_4 1.524(4) . ?
C47_4 C48_4 1.528(5) . ?
O1_5 C45_5 1.529(14) . ?
C46_5 C45_5 1.522(16) . ?
C46_5 C47_5 1.590(15) . ?
C47_5 C48_5 1.514(14) . ?
C47_5 C49_5 1.529(15) . ?

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
N2 Ga1 N1 94.20(6) . . ?
N2 Ga1 Cl1 99.43(4) . . ?
N1 Ga1 Cl1 99.71(4) . . ?
N2 Ga1 Si1 130.11(4) . . ?
N1 Ga1 Si1 115.99(4) . . ?
Cl1 Ga1 Si1 112.242(18) . . ?
C45_5 Si1 O1_5 53.7(5) . . ?
O1_4 Si1 N3_6 100.4(2) . . ?
O1_4 Si1 C45_4 49.52(11) . . ?
N3_6 Si1 C45_4 122.9(4) . . ?
O1_4 Si1 N4_6 147.19(19) . . ?
N3_6 Si1 N4_6 69.17(18) . . ?
C45_4 Si1 N4_6 108.9(2) . . ?
C45_5 Si1 N3_7 111.0(14) . . ?
O1_5 Si1 N3_7 142.8(12) . . ?
C45_5 Si1 N4_7 118.5(10) . . ?
O1_5 Si1 N4_7 92.1(6) . . ?
N3_7 Si1 N4_7 64.3(7) . . ?
O1_4 Si1 C30_6 127.26(16) . . ?
N3_6 Si1 C30_6 35.16(16) . . ?
C45_4 Si1 C30_6 119.64(18) . . ?
N4_6 Si1 C30_6 34.12(11) . . ?
C45_5 Si1 Ga1 121.2(7) . . ?
O1_5 Si1 Ga1 100.0(3) . . ?
O1_4 Si1 Ga1 103.62(6) . . ?
N3_6 Si1 Ga1 119.9(3) . . ?
C45_4 Si1 Ga1 114.48(9) . . ?
N4_6 Si1 Ga1 108.51(17) . . ?
N3_7 Si1 Ga1 115.4(13) . . ?
N4_7 Si1 Ga1 113.1(7) . . ?
C30_6 Si1 Ga1 121.66(16) . . ?
C1 N1 C6 119.06(13) . . ?
C1 N1 Ga1 118.06(11) . . ?
C6 N1 Ga1 122.62(10) . . ?
C3 N2 C18 118.39(13) . . ?
C3 N2 Ga1 116.18(11) . . ?
C18 N2 Ga1 125.09(10) . . ?
N1 C1 C2 123.65(15) . . ?
N1 C1 C4 120.13(15) . . ?
C2 C1 C4 116.21(14) . . ?
C3 C2 C1 127.39(15) . . ?
N2 C3 C2 123.57(15) . . ?
N2 C3 C5 119.31(15) . . ?
C2 C3 C5 117.11(15) . . ?
C7 C6 C11 121.37(15) . . ?
C7 C6 N1 120.13(14) . . ?
C11 C6 N1 118.50(15) . . ?
C8 C7 C6 118.20(16) . . ?
C8 C7 C12 118.47(16) . . ?
C6 C7 C12 123.32(15) . . ?
C9 C8 C7 121.23(18) . . ?
C8 C9 C10 119.88(17) . . ?
C9 C10 C11 121.22(17) . . ?
C10 C11 C6 118.08(16) . . ?
C10 C11 C15 120.31(15) . . ?
C6 C11 C15 121.59(15) . . ?
C7 C12 C14 110.15(17) . . ?
C7 C12 C13 112.24(17) . . ?
C14 C12 C13 109.54(18) . . ?
C11 C15 C17 112.89(15) . . ?
C11 C15 C16 111.11(15) . . ?
C17 C15 C16 110.13(15) . . ?
C19 C18 C23 120.86(15) . . ?
C19 C18 N2 120.60(14) . . ?
C23 C18 N2 118.54(15) . . ?
C20 C19 C18 118.37(16) . . ?
C20 C19 C24 118.69(15) . . ?
C18 C19 C24 122.94(15) . . ?
C21 C20 C19 121.31(17) . . ?
C20 C21 C22 119.99(17) . . ?
C21 C22 C23 121.26(17) . . ?
C22 C23 C18 118.07(16) . . ?
C22 C23 C27 119.70(16) . . ?
C18 C23 C27 122.23(15) . . ?
C19 C24 C26 110.62(14) . . ?
C19 C24 C25 111.64(15) . . ?
C26 C24 C25 109.85(15) . . ?
C28 C27 C23 112.17(15) . . ?
C28 C27 C29 108.35(16) . . ?
C23 C27 C29 112.49(16) . . ?
C30_6 N3_6 C37_6 131.2(5) . . ?
C30_6 N3_6 Si1 94.0(3) . . ?
C37_6 N3_6 Si1 134.6(4) . . ?
C30_6 N4_6 C41_6 128.6(3) . . ?
C30_6 N4_6 Si1 89.9(2) . . ?
C41_6 N4_6 Si1 139.6(3) . . ?
N4_6 C30_6 N3_6 106.6(4) . . ?
N4_6 C30_6 C31_6 128.9(3) . . ?
N3_6 C30_6 C31_6 124.6(4) . . ?
N4_6 C30_6 Si1 56.0(2) . . ?
N3_6 C30_6 Si1 50.8(3) . . ?
C31_6 C30_6 Si1 173.0(4) . . ?
C36_6 C31_6 C32_6 119.9(3) . . ?
C36_6 C31_6 C30_6 120.6(3) . . ?
C32_6 C31_6 C30_6 119.6(4) . . ?
C33_6 C32_6 C31_6 119.5(3) . . ?
C34_6 C33_6 C32_6 120.5(3) . . ?
C33_6 C34_6 C35_6 119.7(3) . . ?
C36_6 C35_6 C34_6 120.1(3) . . ?
C35_6 C36_6 C31_6 120.2(2) . . ?
N4_6 C41_6 C42_6 106.2(2) . . ?
N4_6 C41_6 C44_6 110.7(3) . . ?
C42_6 C41_6 C44_6 108.7(2) . . ?
N4_6 C41_6 C43_6 112.2(3) . . ?
C42_6 C41_6 C43_6 108.7(3) . . ?
C44_6 C41_6 C43_6 110.2(3) . . ?
N3_6 C37_6 C39_6 112.5(4) . . ?
N3_6 C37_6 C40_6 106.8(4) . . ?
C39_6 C37_6 C40_6 108.9(3) . . ?
N3_6 C37_6 C38_6 110.6(6) . . ?
C39_6 C37_6 C38_6 110.5(4) . . ?
C40_6 C37_6 C38_6 107.3(4) . . ?
C30_7 N3_7 C37_7 133(2) . . ?
C30_7 N3_7 Si1 96.5(13) . . ?
C37_7 N3_7 Si1 129.2(17) . . ?
C30_7 N4_7 C41_7 130.7(15) . . ?
C30_7 N4_7 Si1 90.3(10) . . ?
C41_7 N4_7 Si1 137.7(12) . . ?
N3_7 C30_7 N4_7 108.7(15) . . ?
N3_7 C30_7 C31_7 125.5(18) . . ?
N4_7 C30_7 C31_7 125.8(15) . . ?
C36_7 C31_7 C32_7 120.0(9) . . ?
C36_7 C31_7 C30_7 120.4(13) . . ?
C32_7 C31_7 C30_7 119.6(14) . . ?
C33_7 C32_7 C31_7 119.4(10) . . ?
C32_7 C33_7 C34_7 120.4(10) . . ?
C33_7 C34_7 C35_7 120.3(9) . . ?
C36_7 C35_7 C34_7 119.9(9) . . ?
C35_7 C36_7 C31_7 120.0(9) . . ?
N4_7 C41_7 C42_7 105.3(12) . . ?
N4_7 C41_7 C43_7 109.9(17) . . ?
C42_7 C41_7 C43_7 108.4(19) . . ?
N4_7 C41_7 C44_7 110.1(13) . . ?
C42_7 C41_7 C44_7 111.5(17) . . ?
C43_7 C41_7 C44_7 111.4(16) . . ?
N3_7 C37_7 C39_7 112.6(19) . . ?
N3_7 C37_7 C38_7 105(3) . . ?
C39_7 C37_7 C38_7 111(2) . . ?
N3_7 C37_7 C40_7 103.8(15) . . ?
C39_7 C37_7 C40_7 110.2(16) . . ?
C38_7 C37_7 C40_7 114(2) . . ?
C2_1 C1_1 C6_1 120.3(2) . . ?
C1_1 C2_1 C3_1 119.6(3) . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C5_1 C4_1 C3_1 119.7(3) . . ?
C4_1 C5_1 C6_1 119.9(3) . . ?
C1_1 C6_1 C5_1 120.4(2) . . ?
C2_2 C1_2 C6_2 117.8(6) . . ?
C3_2 C4_2 C5_2 119.7(7) . . ?
C3_2 C2_2 C1_2 119.8(6) . . ?
C4_2 C5_2 C6_2 120.5(6) . . ?
C4_2 C3_2 C2_2 121.1(6) . . ?
C5_2 C6_2 C1_2 120.0(6) . . ?
C6_3 C1_3 C2_3 121.0(8) . . ?
C1_3 C2_3 C3_3 116.6(7) . . ?
C4_3 C3_3 C2_3 121.2(8) . . ?
C3_3 C4_3 C5_3 120.5(8) . . ?
C4_3 C5_3 C6_3 118.9(8) . . ?
C1_3 C6_3 C5_3 121.1(7) . . ?
C45_4 O1_4 Si1 68.23(12) . . ?
O1_4 C45_4 C46_4 113.3(2) . . ?
O1_4 C45_4 Si1 62.25(12) . . ?
C46_4 C45_4 Si1 121.2(2) . . ?
C45_4 C46_4 C47_4 114.5(2) . . ?
C49_4 C47_4 C48_4 110.2(3) . . ?
C49_4 C47_4 C46_4 110.3(3) . . ?
C48_4 C47_4 C46_4 110.3(3) . . ?
C45_5 O1_5 Si1 60.6(7) . . ?
C45_5 C46_5 C47_5 115.3(13) . . ?
C46_5 C45_5 O1_5 115.5(13) . . ?
C46_5 C45_5 Si1 131.9(16) . . ?
O1_5 C45_5 Si1 65.7(7) . . ?
C48_5 C47_5 C49_5 108.0(16) . . ?
C48_5 C47_5 C46_5 102.4(13) . . ?
C49_5 C47_5 C46_5 113.1(15) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_lk_046m

_database_code_depnum_ccdc_archive 'CCDC 2270893'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;


_vrf_PLAT220_lk_046m             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: Attempts to resolve this disorder lead to npd displacement 
parameters of the minor component despite the use of restraints and thus this
model was discarded.
;
_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            'C55 H88 Cl Ga N4 O Si'
_chemical_formula_weight         954.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   12.6656(7)
_cell_length_b                   13.0233(7)
_cell_length_c                   18.9626(11)
_cell_angle_alpha                101.433(3)
_cell_angle_beta                 102.306(3)
_cell_angle_gamma                111.151(2)
_cell_volume                     2717.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      32.25

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            229049
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         33.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20905
_reflns_number_gt                17094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The solvent molecule is disordered over two sites. Its bond lengths and angles
 were restrained to be equal (SADI) and RIGU restraints were applied to its
 atoms' displacement parameters. The displacement parameters of an isopropyl
 group suggest disorder but attempts to resolve it yielded a very low occupancy
 for the minor component and non-positive definites for the displacement
 parameter. Restraints did not succeed ot overcome this.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.9959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20905
_refine_ls_number_parameters     645
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_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
Ga1 Ga 0.34169(2) 0.42540(2) 0.28648(2) 0.01065(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53492(2) 0.54433(2) 0.33888(2) 0.01513(5) Uani 1 1 d . . . . .
Si1 Si 0.41340(3) 0.49667(2) 0.09065(2) 0.01283(5) Uani 1 1 d . . . . .
O1 O 0.33897(7) 0.48528(6) 0.15461(4) 0.01394(13) Uani 1 1 d . . . . .
N1 N 0.26756(8) 0.49829(8) 0.34723(5) 0.01272(15) Uani 1 1 d . . . . .
N2 N 0.32437(8) 0.30028(8) 0.33144(5) 0.01330(15) Uani 1 1 d . . . . .
N3 N 0.55018(8) 0.64185(7) 0.13888(5) 0.01330(15) Uani 1 1 d . . . . .
N4 N 0.38326(8) 0.61698(8) 0.06416(5) 0.01514(16) Uani 1 1 d . . . . .
C1 C 0.29022(9) 0.49792(9) 0.41937(6) 0.01452(17) Uani 1 1 d . . . . .
C2 C 0.33739(10) 0.42632(9) 0.44744(6) 0.01615(18) Uani 1 1 d . . . . .
H2 H 0.368697 0.447046 0.500959 0.019 Uiso 1 1 calc R U . . .
C3 C 0.34394(9) 0.32808(9) 0.40620(6) 0.01495(18) Uani 1 1 d . . . . .
C4 C 0.26406(11) 0.57783(10) 0.47503(6) 0.0204(2) Uani 1 1 d . . . . .
H4A H 0.314438 0.658131 0.480313 0.031 Uiso 1 1 calc R U . . .
H4B H 0.280682 0.564000 0.524313 0.031 Uiso 1 1 calc R U . . .
H4C H 0.180041 0.563357 0.456675 0.031 Uiso 1 1 calc R U . . .
C5 C 0.37697(11) 0.25350(11) 0.44991(7) 0.0222(2) Uani 1 1 d . . . . .
H5A H 0.330596 0.172028 0.420199 0.033 Uiso 1 1 calc R U . . .
H5B H 0.359665 0.267126 0.498002 0.033 Uiso 1 1 calc R U . . .
H5C H 0.462125 0.272840 0.459949 0.033 Uiso 1 1 calc R U . . .
C6 C 0.20549(9) 0.56407(9) 0.32052(6) 0.01402(17) Uani 1 1 d . . . . .
C7 C 0.26796(9) 0.68233(9) 0.33053(6) 0.01559(18) Uani 1 1 d . . . . .
C8 C 0.20416(11) 0.74152(11) 0.30250(7) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.244784 0.821749 0.309437 0.026 Uiso 1 1 calc R U . . .
C9 C 0.08306(12) 0.68537(12) 0.26486(8) 0.0272(3) Uani 1 1 d . . . . .
H9 H 0.041091 0.726958 0.246363 0.033 Uiso 1 1 calc R U . . .
C10 C 0.02323(11) 0.56834(12) 0.25425(7) 0.0248(2) Uani 1 1 d . . . . .
H10 H -0.059685 0.530086 0.227657 0.030 Uiso 1 1 calc R U . . .
C11 C 0.08225(9) 0.50541(10) 0.28181(6) 0.01777(19) Uani 1 1 d . . . . .
C12 C 0.40154(9) 0.74750(9) 0.36759(6) 0.01584(18) Uani 1 1 d . . . . .
H12 H 0.431222 0.695369 0.389261 0.019 Uiso 1 1 calc R U . . .
C13 C 0.43594(12) 0.85677(10) 0.43207(7) 0.0238(2) Uani 1 1 d . . . . .
H13A H 0.413420 0.911891 0.411477 0.036 Uiso 1 1 calc R U . . .
H13B H 0.522153 0.891690 0.457226 0.036 Uiso 1 1 calc R U . . .
H13C H 0.394246 0.836662 0.468754 0.036 Uiso 1 1 calc R U . . .
C14 C 0.46206(11) 0.77812(11) 0.30797(7) 0.0218(2) Uani 1 1 d . . . . .
H14A H 0.440827 0.707449 0.267560 0.033 Uiso 1 1 calc R U . . .
H14B H 0.548681 0.816063 0.331685 0.033 Uiso 1 1 calc R U . . .
H14C H 0.435346 0.830409 0.286556 0.033 Uiso 1 1 calc R U . . .
C15 C 0.01346(10) 0.37750(10) 0.27064(7) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.068164 0.339499 0.264116 0.025 Uiso 1 1 calc R U . . .
C16 C -0.02425(13) 0.35631(12) 0.33992(8) 0.0305(3) Uani 1 1 d . . . . .
H16A H -0.071041 0.399494 0.351219 0.046 Uiso 1 1 calc R U . . .
H16B H 0.046811 0.382215 0.383513 0.046 Uiso 1 1 calc R U . . .
H16C H -0.072642 0.273659 0.329342 0.046 Uiso 1 1 calc R U . . .
C17 C -0.09565(11) 0.31876(13) 0.19980(8) 0.0306(3) Uani 1 1 d . . . . .
H17A H -0.072325 0.337250 0.156204 0.046 Uiso 1 1 calc R U . . .
H17B H -0.156049 0.346449 0.207296 0.046 Uiso 1 1 calc R U . . .
H17C H -0.128524 0.234944 0.190497 0.046 Uiso 1 1 calc R U . . .
C18 C 0.30182(10) 0.18629(9) 0.28728(6) 0.01537(18) Uani 1 1 d . . . . .
C19 C 0.39302(11) 0.16599(10) 0.26462(7) 0.0198(2) Uani 1 1 d . . . . .
C20 C 0.36423(13) 0.05762(11) 0.21529(8) 0.0290(3) Uani 1 1 d . . . . .
H20 H 0.424507 0.043166 0.198540 0.035 Uiso 1 1 calc R U . . .
C21 C 0.25006(14) -0.02857(11) 0.19055(9) 0.0327(3) Uani 1 1 d . . . . .
H21 H 0.231907 -0.101299 0.156594 0.039 Uiso 1 1 calc R U . . .
C22 C 0.16242(12) -0.00879(10) 0.21528(8) 0.0277(3) Uani 1 1 d . . . . .
H22 H 0.084568 -0.069353 0.199157 0.033 Uiso 1 1 calc R U . . .
C23 C 0.18530(11) 0.09810(10) 0.26345(7) 0.0205(2) Uani 1 1 d . . . . .
C24 C 0.52162(11) 0.25466(10) 0.29286(7) 0.0230(2) Uani 1 1 d . . . . .
H24 H 0.526766 0.325344 0.328517 0.028 Uiso 1 1 calc R U . . .
C25 C 0.60215(12) 0.20890(13) 0.33673(8) 0.0290(3) Uani 1 1 d . . . . .
H25A H 0.600630 0.140962 0.302431 0.043 Uiso 1 1 calc R U . . .
H25B H 0.573256 0.187454 0.378029 0.043 Uiso 1 1 calc R U . . .
H25C H 0.683928 0.269098 0.357705 0.043 Uiso 1 1 calc R U . . .
C26 C 0.56550(13) 0.28918(13) 0.22840(9) 0.0305(3) Uani 1 1 d . . . . .
H26A H 0.560487 0.220960 0.192365 0.046 Uiso 1 1 calc R U . . .
H26B H 0.648398 0.347055 0.248983 0.046 Uiso 1 1 calc R U . . .
H26C H 0.515773 0.321689 0.202476 0.046 Uiso 1 1 calc R U . . .
C27 C 0.08557(12) 0.11313(13) 0.28979(8) 0.0319(3) Uani 1 1 d . . . . .
H27 H 0.110848 0.197357 0.313868 0.038 Uiso 1 1 calc R U . . .
C28 C 0.06281(18) 0.0505(3) 0.34918(12) 0.0827(10) Uani 1 1 d . . . . .
H28A H 0.035067 -0.032632 0.325974 0.124 Uiso 1 1 calc R U . . .
H28B H 0.001969 0.064868 0.368518 0.124 Uiso 1 1 calc R U . . .
H28C H 0.136835 0.079297 0.391015 0.124 Uiso 1 1 calc R U . . .
C29 C -0.03064(12) 0.06764(12) 0.22539(9) 0.0311(3) Uani 1 1 d . . . . .
H29A H -0.016283 0.104018 0.185733 0.047 Uiso 1 1 calc R U . . .
H29B H -0.089624 0.085927 0.244761 0.047 Uiso 1 1 calc R U . . .
H29C H -0.060693 -0.016260 0.204295 0.047 Uiso 1 1 calc R U . . .
C30 C 0.49600(9) 0.69352(9) 0.09983(6) 0.01385(17) Uani 1 1 d . . . . .
C31 C 0.55224(9) 0.81124(9) 0.09277(6) 0.01511(18) Uani 1 1 d . . . . .
C32 C 0.57241(11) 0.82473(10) 0.02491(7) 0.0199(2) Uani 1 1 d . . . . .
H32 H 0.551319 0.758824 -0.016503 0.024 Uiso 1 1 calc R U . . .
C33 C 0.62340(11) 0.93479(11) 0.01814(7) 0.0231(2) Uani 1 1 d . . . . .
H33 H 0.636450 0.944192 -0.028146 0.028 Uiso 1 1 calc R U . . .
C34 C 0.65532(11) 1.03105(11) 0.07888(8) 0.0245(2) Uani 1 1 d . . . . .
H34 H 0.690353 1.106227 0.074099 0.029 Uiso 1 1 calc R U . . .
C35 C 0.63631(11) 1.01795(10) 0.14640(7) 0.0220(2) Uani 1 1 d . . . . .
H35 H 0.658900 1.084140 0.187950 0.026 Uiso 1 1 calc R U . . .
C36 C 0.58409(10) 0.90784(9) 0.15359(7) 0.01784(19) Uani 1 1 d . . . . .
H36 H 0.570327 0.898816 0.199785 0.021 Uiso 1 1 calc R U . . .
C37 C 0.67912(9) 0.67492(9) 0.17118(6) 0.01432(17) Uani 1 1 d . . . . .
C38 C 0.75213(10) 0.72271(10) 0.12094(7) 0.0199(2) Uani 1 1 d . . . . .
H38A H 0.713872 0.671175 0.068811 0.030 Uiso 1 1 calc R U . . .
H38B H 0.832740 0.727805 0.139716 0.030 Uiso 1 1 calc R U . . .
H38C H 0.756494 0.799743 0.122127 0.030 Uiso 1 1 calc R U . . .
C39 C 0.72657(10) 0.76298(10) 0.24976(6) 0.0196(2) Uani 1 1 d . . . . .
H39A H 0.720299 0.834330 0.245096 0.029 Uiso 1 1 calc R U . . .
H39B H 0.810205 0.779663 0.273000 0.029 Uiso 1 1 calc R U . . .
H39C H 0.679614 0.731370 0.281527 0.029 Uiso 1 1 calc R U . . .
C40 C 0.68904(10) 0.56412(10) 0.17981(7) 0.0211(2) Uani 1 1 d . . . . .
H40A H 0.659518 0.507085 0.129784 0.032 Uiso 1 1 calc R U . . .
H40B H 0.641380 0.533023 0.211377 0.032 Uiso 1 1 calc R U . . .
H40C H 0.772583 0.581260 0.203796 0.032 Uiso 1 1 calc R U . . .
C41 C 0.27482(9) 0.63579(9) 0.04028(6) 0.01644(18) Uani 1 1 d . . . . .
C42 C 0.28825(12) 0.72364(13) -0.00379(9) 0.0307(3) Uani 1 1 d . . . . .
H42A H 0.313832 0.700071 -0.047145 0.046 Uiso 1 1 calc R U . . .
H42B H 0.347927 0.799849 0.029378 0.046 Uiso 1 1 calc R U . . .
H42C H 0.211614 0.727335 -0.021855 0.046 Uiso 1 1 calc R U . . .
C43 C 0.17612(10) 0.51948(11) -0.01055(7) 0.0227(2) Uani 1 1 d . . . . .
H43A H 0.101526 0.527710 -0.026657 0.034 Uiso 1 1 calc R U . . .
H43B H 0.165643 0.462840 0.017533 0.034 Uiso 1 1 calc R U . . .
H43C H 0.197775 0.493164 -0.055166 0.034 Uiso 1 1 calc R U . . .
C44 C 0.24159(13) 0.67488(12) 0.11043(7) 0.0268(3) Uani 1 1 d . . . . .
H44A H 0.166030 0.681605 0.094994 0.040 Uiso 1 1 calc R U . . .
H44B H 0.304258 0.750041 0.143004 0.040 Uiso 1 1 calc R U . . .
H44C H 0.233137 0.618074 0.138314 0.040 Uiso 1 1 calc R U . . .
C45 C 0.29481(9) 0.38092(8) 0.17532(5) 0.01251(16) Uani 1 1 d . . . . .
H45 H 0.336049 0.332710 0.158239 0.015 Uiso 1 1 calc R U . . .
C46 C 0.16154(9) 0.31216(9) 0.13494(6) 0.01498(18) Uani 1 1 d . . . . .
H46A H 0.123128 0.366300 0.136669 0.018 Uiso 1 1 calc R U . . .
H46B H 0.128075 0.258459 0.162945 0.018 Uiso 1 1 calc R U . . .
C47 C 0.12933(9) 0.24224(9) 0.05201(6) 0.01671(19) Uani 1 1 d . . . . .
H47 H 0.180369 0.292064 0.027491 0.020 Uiso 1 1 calc R U . . .
C48 C -0.00068(11) 0.20868(12) 0.00958(8) 0.0278(3) Uani 1 1 d . . . . .
H48A H -0.020084 0.162601 -0.042803 0.042 Uiso 1 1 calc R U . . .
H48B H -0.013363 0.278654 0.009848 0.042 Uiso 1 1 calc R U . . .
H48C H -0.052135 0.163224 0.034435 0.042 Uiso 1 1 calc R U . . .
C49 C 0.15403(12) 0.13527(11) 0.04681(8) 0.0271(3) Uani 1 1 d . . . . .
H49A H 0.139219 0.095675 -0.006345 0.041 Uiso 1 1 calc R U . . .
H49B H 0.101490 0.083088 0.067934 0.041 Uiso 1 1 calc R U . . .
H49C H 0.237282 0.158232 0.075482 0.041 Uiso 1 1 calc R U . . .
C1_1 C -0.1558(3) 0.6080(3) 0.3964(2) 0.0258(9) Uani 0.630(4) 1 d D . P A 3
H1A_1 H -0.162394 0.648544 0.358418 0.039 Uiso 0.630(4) 1 calc R U P A 3
H1B_1 H -0.201559 0.621543 0.429974 0.039 Uiso 0.630(4) 1 calc R U P A 3
H1C_1 H -0.187278 0.524991 0.370892 0.039 Uiso 0.630(4) 1 calc R U P A 3
C2_1 C -0.0258(3) 0.6527(3) 0.4425(2) 0.0207(6) Uani 0.630(4) 1 d D . P A 3
H2A_1 H -0.019208 0.604892 0.476335 0.025 Uiso 0.630(4) 1 calc R U P A 3
H2AB_1 H 0.020292 0.643162 0.407589 0.025 Uiso 0.630(4) 1 calc R U P A 3
C3_1 C 0.0295(2) 0.7783(2) 0.49010(17) 0.0250(5) Uani 0.630(4) 1 d D . P A 3
H3A_1 H 0.013286 0.825113 0.457568 0.030 Uiso 0.630(4) 1 calc R U P A 3
H3AB_1 H -0.008968 0.786109 0.529907 0.030 Uiso 0.630(4) 1 calc R U P A 3
C4_1 C 0.1625(3) 0.8259(3) 0.5272(2) 0.0238(6) Uani 0.630(4) 1 d D . P A 3
H4A_1 H 0.201319 0.827325 0.487069 0.029 Uiso 0.630(4) 1 calc R U P A 3
H4AB_1 H 0.178940 0.772193 0.553533 0.029 Uiso 0.630(4) 1 calc R U P A 3
C5_1 C 0.2199(2) 0.9466(2) 0.58396(13) 0.0313(6) Uani 0.630(4) 1 d D . P A 3
H5A_1 H 0.183982 0.945440 0.625486 0.038 Uiso 0.630(4) 1 calc R U P A 3
H5AB_1 H 0.306011 0.968530 0.606246 0.038 Uiso 0.630(4) 1 calc R U P A 3
C6_1 C 0.2045(10) 1.0369(7) 0.5480(5) 0.0471(17) Uani 0.630(4) 1 d D . P A 3
H6A_1 H 0.231856 1.032650 0.503367 0.071 Uiso 0.630(4) 1 calc R U P A 3
H6B_1 H 0.251407 1.113987 0.584675 0.071 Uiso 0.630(4) 1 calc R U P A 3
H6C_1 H 0.120145 1.022388 0.532801 0.071 Uiso 0.630(4) 1 calc R U P A 3
C1_2 C -0.1540(10) 0.6067(11) 0.3964(8) 0.075(4) Uani 0.370(4) 1 d D . P A 4
H1A_2 H -0.193712 0.657943 0.405430 0.113 Uiso 0.370(4) 1 calc R U P A 4
H1B_2 H -0.201394 0.531278 0.400762 0.113 Uiso 0.370(4) 1 calc R U P A 4
H1C_2 H -0.146283 0.597114 0.345413 0.113 Uiso 0.370(4) 1 calc R U P A 4
C2_2 C -0.0351(9) 0.6574(8) 0.4526(6) 0.068(4) Uani 0.370(4) 1 d D . P A 4
H2A_2 H 0.010508 0.614171 0.437077 0.081 Uiso 0.370(4) 1 calc R U P A 4
H2AB_2 H -0.043762 0.648751 0.502060 0.081 Uiso 0.370(4) 1 calc R U P A 4
C3_2 C 0.0349(4) 0.7847(4) 0.4622(3) 0.0316(10) Uani 0.370(4) 1 d D . P A 4
H3A_2 H 0.046931 0.793522 0.413480 0.038 Uiso 0.370(4) 1 calc R U P A 4
H3AB_2 H -0.011456 0.828013 0.476178 0.038 Uiso 0.370(4) 1 calc R U P A 4
C4_2 C 0.1538(8) 0.8344(8) 0.5221(7) 0.062(3) Uani 0.370(4) 1 d D . P A 4
H4A_2 H 0.195256 0.784381 0.511429 0.075 Uiso 0.370(4) 1 calc R U P A 4
H4AB_2 H 0.141015 0.833730 0.571771 0.075 Uiso 0.370(4) 1 calc R U P A 4
C5_2 C 0.2338(4) 0.9577(4) 0.5272(3) 0.0414(12) Uani 0.370(4) 1 d D . P A 4
H5A_2 H 0.314412 0.979600 0.561578 0.050 Uiso 0.370(4) 1 calc R U P A 4
H5AB_2 H 0.241051 0.959335 0.476448 0.050 Uiso 0.370(4) 1 calc R U P A 4
C6_2 C 0.1903(17) 1.0451(12) 0.5549(8) 0.037(3) Uani 0.370(4) 1 d D . P A 4
H6A_2 H 0.115072 1.029756 0.518002 0.056 Uiso 0.370(4) 1 calc R U P A 4
H6B_2 H 0.249622 1.122419 0.561286 0.056 Uiso 0.370(4) 1 calc R U P A 4
H6C_2 H 0.177558 1.040589 0.603583 0.056 Uiso 0.370(4) 1 calc R U P A 4


_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 N1 1.9444(9) . ?
Ga1 N2 1.9500(9) . ?
Ga1 C45 1.9662(10) . ?
Ga1 Cl1 2.2347(3) . ?
Si1 O1 1.6849(8) . ?
Si1 N4 1.8748(9) . ?
Si1 N3 1.9203(9) . ?
Si1 C30 2.3467(11) . ?
O1 C45 1.4390(12) . ?
N1 C1 1.3378(13) . ?
N1 C6 1.4479(13) . ?
N2 C3 1.3358(13) . ?
N2 C18 1.4443(14) . ?
N3 C30 1.3365(13) . ?
N3 C37 1.4796(13) . ?
N4 C30 1.3356(13) . ?
N4 C41 1.4742(14) . ?
C1 C2 1.4048(15) . ?
C1 C4 1.5064(15) . ?
C2 C3 1.4010(16) . ?
C3 C5 1.5065(15) . ?
C6 C7 1.4053(15) . ?
C6 C11 1.4098(15) . ?
C7 C8 1.3995(15) . ?
C7 C12 1.5156(15) . ?
C8 C9 1.3834(18) . ?
C9 C10 1.385(2) . ?
C10 C11 1.3961(17) . ?
C11 C15 1.5208(17) . ?
C12 C13 1.5315(16) . ?
C12 C14 1.5339(16) . ?
C15 C17 1.5290(17) . ?
C15 C16 1.5316(18) . ?
C18 C19 1.4056(16) . ?
C18 C23 1.4100(16) . ?
C19 C20 1.3999(16) . ?
C19 C24 1.5161(17) . ?
C20 C21 1.379(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.3958(17) . ?
C23 C27 1.5138(19) . ?
C24 C26 1.527(2) . ?
C24 C25 1.5366(18) . ?
C27 C29 1.525(2) . ?
C27 C28 1.533(3) . ?
C30 C31 1.4865(14) . ?
C31 C36 1.3914(16) . ?
C31 C32 1.3961(15) . ?
C32 C33 1.3887(16) . ?
C33 C34 1.3874(19) . ?
C34 C35 1.3836(19) . ?
C35 C36 1.3943(16) . ?
C37 C39 1.5297(15) . ?
C37 C40 1.5299(16) . ?
C37 C38 1.5316(15) . ?
C41 C43 1.5256(16) . ?
C41 C44 1.5267(17) . ?
C41 C42 1.5281(16) . ?
C45 C46 1.5244(14) . ?
C46 C47 1.5360(15) . ?
C47 C49 1.5238(17) . ?
C47 C48 1.5252(16) . ?
C1_1 C2_1 1.519(4) . ?
C2_1 C3_1 1.516(4) . ?
C3_1 C4_1 1.512(4) . ?
C4_1 C5_1 1.526(4) . ?
C5_1 C6_1 1.521(7) . ?
C1_2 C2_2 1.470(11) . ?
C2_2 C3_2 1.522(9) . ?
C3_2 C4_2 1.501(9) . ?
C4_2 C5_2 1.529(9) . ?
C5_2 C6_2 1.488(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 96.05(4) . . ?
N1 Ga1 C45 124.42(4) . . ?
N2 Ga1 C45 116.18(4) . . ?
N1 Ga1 Cl1 102.48(3) . . ?
N2 Ga1 Cl1 103.15(3) . . ?
C45 Ga1 Cl1 111.56(3) . . ?
O1 Si1 N4 96.60(4) . . ?
O1 Si1 N3 103.59(4) . . ?
N4 Si1 N3 69.06(4) . . ?
O1 Si1 C30 105.76(4) . . ?
N4 Si1 C30 34.66(4) . . ?
N3 Si1 C30 34.72(4) . . ?
C45 O1 Si1 121.71(6) . . ?
C1 N1 C6 120.57(9) . . ?
C1 N1 Ga1 116.20(7) . . ?
C6 N1 Ga1 122.65(7) . . ?
C3 N2 C18 121.83(9) . . ?
C3 N2 Ga1 116.36(7) . . ?
C18 N2 Ga1 121.59(7) . . ?
C30 N3 C37 129.04(9) . . ?
C30 N3 Si1 90.37(6) . . ?
C37 N3 Si1 133.85(7) . . ?
C30 N4 C41 129.90(9) . . ?
C30 N4 Si1 92.38(7) . . ?
C41 N4 Si1 134.20(7) . . ?
N1 C1 C2 123.91(10) . . ?
N1 C1 C4 119.30(10) . . ?
C2 C1 C4 116.79(9) . . ?
C3 C2 C1 127.96(10) . . ?
N2 C3 C2 122.87(10) . . ?
N2 C3 C5 119.88(10) . . ?
C2 C3 C5 117.24(10) . . ?
C7 C6 C11 121.18(10) . . ?
C7 C6 N1 120.51(9) . . ?
C11 C6 N1 118.27(10) . . ?
C8 C7 C6 118.27(10) . . ?
C8 C7 C12 118.58(10) . . ?
C6 C7 C12 123.10(9) . . ?
C9 C8 C7 121.23(12) . . ?
C8 C9 C10 119.76(11) . . ?
C9 C10 C11 121.37(11) . . ?
C10 C11 C6 118.17(11) . . ?
C10 C11 C15 120.08(10) . . ?
C6 C11 C15 121.75(10) . . ?
C7 C12 C13 112.60(9) . . ?
C7 C12 C14 109.87(9) . . ?
C13 C12 C14 110.16(10) . . ?
C11 C15 C17 112.88(11) . . ?
C11 C15 C16 111.88(10) . . ?
C17 C15 C16 109.64(10) . . ?
C19 C18 C23 120.79(10) . . ?
C19 C18 N2 120.28(9) . . ?
C23 C18 N2 118.81(10) . . ?
C20 C19 C18 118.37(11) . . ?
C20 C19 C24 118.51(11) . . ?
C18 C19 C24 123.10(10) . . ?
C21 C20 C19 121.27(13) . . ?
C22 C21 C20 119.74(12) . . ?
C21 C22 C23 121.57(12) . . ?
C22 C23 C18 118.19(12) . . ?
C22 C23 C27 118.82(11) . . ?
C18 C23 C27 122.96(11) . . ?
C19 C24 C26 111.99(11) . . ?
C19 C24 C25 110.39(11) . . ?
C26 C24 C25 110.33(11) . . ?
C23 C27 C29 112.97(12) . . ?
C23 C27 C28 109.82(16) . . ?
C29 C27 C28 108.70(12) . . ?
N4 C30 N3 107.25(9) . . ?
N4 C30 C31 126.02(9) . . ?
N3 C30 C31 126.59(9) . . ?
N4 C30 Si1 52.96(5) . . ?
N3 C30 Si1 54.91(5) . . ?
C31 C30 Si1 169.79(8) . . ?
C36 C31 C32 120.06(10) . . ?
C36 C31 C30 120.00(10) . . ?
C32 C31 C30 119.93(10) . . ?
C33 C32 C31 119.78(11) . . ?
C34 C33 C32 120.10(11) . . ?
C35 C34 C33 120.24(11) . . ?
C34 C35 C36 120.16(11) . . ?
C31 C36 C35 119.65(11) . . ?
N3 C37 C39 109.50(8) . . ?
N3 C37 C40 105.44(8) . . ?
C39 C37 C40 108.60(9) . . ?
N3 C37 C38 113.42(9) . . ?
C39 C37 C38 110.14(9) . . ?
C40 C37 C38 109.55(9) . . ?
N4 C41 C43 106.81(9) . . ?
N4 C41 C44 108.65(9) . . ?
C43 C41 C44 109.12(10) . . ?
N4 C41 C42 113.33(9) . . ?
C43 C41 C42 108.80(10) . . ?
C44 C41 C42 110.02(11) . . ?
O1 C45 C46 110.42(8) . . ?
O1 C45 Ga1 107.29(6) . . ?
C46 C45 Ga1 115.13(7) . . ?
C45 C46 C47 114.53(9) . . ?
C49 C47 C48 110.58(10) . . ?
C49 C47 C46 110.98(9) . . ?
C48 C47 C46 110.65(10) . . ?
C3_1 C2_1 C1_1 114.2(3) . . ?
C4_1 C3_1 C2_1 113.4(3) . . ?
C3_1 C4_1 C5_1 115.4(3) . . ?
C6_1 C5_1 C4_1 112.5(4) . . ?
C1_2 C2_2 C3_2 113.1(9) . . ?
C4_2 C3_2 C2_2 111.5(6) . . ?
C3_2 C4_2 C5_2 113.5(7) . . ?
C6_2 C5_2 C4_2 114.2(8) . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063

