# 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 
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data_ch_476m

_database_code_depnum_ccdc_archive 'CCDC 2127285'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-12 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            'C30 H43 Cl2 Ga N2'
_chemical_formula_weight         572.28

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'

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

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

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

_cell_length_a                   14.9053(13)
_cell_length_b                   10.0058(9)
_cell_length_c                   40.988(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.581(3)
_cell_angle_gamma                90
_cell_volume                     6072.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9617
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      79.72

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    2.996
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(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            238009
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         80.446
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13192
_reflns_number_gt                12117
_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:
 In residue 1 the central Cl--Ga--CH$_2$--Cl moity and in residue 2 the 
 CH$_2$--Cl group are disordered. Two alternate positions each were used for the
 modelling. In residue 1 a third orientation was identified yet strong parameter
 correlations made a refinement impossible thus the rather large anisotropic
 displacement parameters had to be accepted. All corresponding bond lengths
 of the disordered parts were restrained to be equal (SADI), additionally in
 residue 1, the bond angle were restrained (SADI). RIGU restraints were applied 
 to the anisotropic displacement parameters of the disordered atoms of residue 1 
 and C30\_1 and C30'\_1 were refined with common displacement parameters (EADP).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+6.8707P] 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         13192
_refine_ls_number_parameters     703
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.024
_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_1 Ga 0.9930(4) 0.6243(6) 0.20262(16) 0.0280(6) Uani 0.349(4) 1 d D . P A 1
Cl1_1 Cl 1.0487(6) 0.7868(9) 0.23658(19) 0.101(3) Uani 0.349(4) 1 d D . P A 1
Cl2_1 Cl 1.0170(3) 0.4481(9) 0.26380(15) 0.153(4) Uani 0.349(4) 1 d D . P A 1
C30_1 C 0.9462(6) 0.4528(9) 0.22564(19) 0.0308(9) Uani 0.349(4) 1 d D . P A 1
H30A_1 H 0.881870 0.462198 0.229110 0.037 Uiso 0.349(4) 1 calc R U P A 1
H30B_1 H 0.953735 0.371371 0.212518 0.037 Uiso 0.349(4) 1 calc R U P A 1
Ga1'_1 Ga 0.9803(2) 0.6007(3) 0.20232(9) 0.0305(4) Uani 0.651(4) 1 d D . P A 2
Cl1'_1 Cl 1.0416(3) 0.7306(4) 0.24262(9) 0.0797(10) Uani 0.651(4) 1 d D . P A 2
Cl2'_1 Cl 1.00904(9) 0.3337(2) 0.24074(5) 0.0766(8) Uani 0.651(4) 1 d D . P A 2
C30'_1 C 0.9296(3) 0.4185(5) 0.21709(10) 0.0308(9) Uani 0.651(4) 1 d D . P A 2
H30C_1 H 0.877400 0.435100 0.229463 0.037 Uiso 0.651(4) 1 calc R U P A 2
H30D_1 H 0.908293 0.364510 0.197476 0.037 Uiso 0.651(4) 1 calc R U P A 2
N1_1 N 0.89487(12) 0.70743(18) 0.17442(4) 0.0263(3) Uani 1 1 d . . . . .
N2_1 N 1.07292(12) 0.5917(2) 0.17154(5) 0.0311(4) Uani 1 1 d . . . . .
C1_1 C 0.92152(15) 0.7858(2) 0.15103(5) 0.0310(4) Uani 1 1 d . . . . .
C2_1 C 1.00806(16) 0.7814(2) 0.14094(6) 0.0371(5) Uani 1 1 d . . . . .
H2_1 H 1.023024 0.853059 0.127342 0.045 Uiso 1 1 calc R U . . .
C3_1 C 1.07549(15) 0.6849(3) 0.14835(6) 0.0351(5) Uani 1 1 d . . . . .
C4_1 C 0.85573(19) 0.8824(3) 0.13349(7) 0.0417(6) Uani 1 1 d . . . . .
H4A_1 H 0.877877 0.911076 0.112992 0.063 Uiso 1 1 calc R U . . .
H4B_1 H 0.849486 0.960455 0.147502 0.063 Uiso 1 1 calc R U . . .
H4C_1 H 0.796870 0.838855 0.128517 0.063 Uiso 1 1 calc R U . . .
C5_1 C 1.15324(18) 0.6860(3) 0.12772(7) 0.0490(6) Uani 1 1 d . . . . .
H5A_1 H 1.160961 0.596488 0.118758 0.074 Uiso 1 1 calc R U . . .
H5B_1 H 1.208694 0.712468 0.141374 0.074 Uiso 1 1 calc R U . . .
H5C_1 H 1.140498 0.749851 0.109649 0.074 Uiso 1 1 calc R U . . .
C6_1 C 0.80076(13) 0.7023(2) 0.18005(5) 0.0245(4) Uani 1 1 d . . . . .
C7_1 C 0.74559(14) 0.6018(2) 0.16446(5) 0.0269(4) Uani 1 1 d . . . . .
C8_1 C 0.65540(15) 0.5964(2) 0.17058(6) 0.0317(4) Uani 1 1 d . . . . .
H8_1 H 0.617011 0.529593 0.160113 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.62076(15) 0.6860(2) 0.19149(6) 0.0338(5) Uani 1 1 d . . . . .
H9_1 H 0.559137 0.680755 0.195254 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.67623(15) 0.7833(2) 0.20694(5) 0.0330(5) Uani 1 1 d . . . . .
H10_1 H 0.652225 0.843894 0.221521 0.040 Uiso 1 1 calc R U . . .
C11_1 C 0.76687(15) 0.7943(2) 0.20155(5) 0.0290(4) Uani 1 1 d . . . . .
C12_1 C 0.78032(15) 0.5022(2) 0.14086(6) 0.0324(5) Uani 1 1 d . . . . .
H12_1 H 0.847241 0.494996 0.146433 0.039 Uiso 1 1 calc R U . . .
C13_1 C 0.7620(2) 0.5503(3) 0.10527(7) 0.0531(7) Uani 1 1 d . . . . .
H13A_1 H 0.785768 0.484855 0.090693 0.080 Uiso 1 1 calc R U . . .
H13B_1 H 0.791643 0.636675 0.103036 0.080 Uiso 1 1 calc R U . . .
H13C_1 H 0.696735 0.560163 0.099310 0.080 Uiso 1 1 calc R U . . .
C14_1 C 0.7404(2) 0.3626(3) 0.14350(8) 0.0546(7) Uani 1 1 d . . . . .
H14A_1 H 0.675775 0.364695 0.135602 0.082 Uiso 1 1 calc R U . . .
H14B_1 H 0.748545 0.333485 0.166479 0.082 Uiso 1 1 calc R U . . .
H14C_1 H 0.771095 0.300024 0.130118 0.082 Uiso 1 1 calc R U . . .
C15_1 C 0.82402(18) 0.9028(2) 0.21931(6) 0.0372(5) Uani 1 1 d . . . . .
H15_1 H 0.885411 0.899017 0.211743 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.7853(2) 1.0424(3) 0.21174(8) 0.0539(7) Uani 1 1 d . . . . .
H16A_1 H 0.775868 1.055687 0.187899 0.081 Uiso 1 1 calc R U . . .
H16B_1 H 0.827694 1.109794 0.221673 0.081 Uiso 1 1 calc R U . . .
H16C_1 H 0.727510 1.051319 0.220785 0.081 Uiso 1 1 calc R U . . .
C17_1 C 0.8346(2) 0.8774(3) 0.25653(6) 0.0474(6) Uani 1 1 d . . . . .
H17A_1 H 0.776072 0.889193 0.264890 0.071 Uiso 1 1 calc R U . . .
H17B_1 H 0.878233 0.940923 0.267442 0.071 Uiso 1 1 calc R U . . .
H17C_1 H 0.856177 0.785998 0.260990 0.071 Uiso 1 1 calc R U . . .
C18_1 C 1.13772(15) 0.4820(3) 0.17408(5) 0.0340(5) Uani 1 1 d . . . . .
C19_1 C 1.11040(16) 0.3607(3) 0.15923(6) 0.0368(5) Uani 1 1 d . . . . .
C20_1 C 1.17239(18) 0.2556(3) 0.16095(7) 0.0459(6) Uani 1 1 d . . . . .
H20_1 H 1.155118 0.172467 0.150933 0.055 Uiso 1 1 calc R U . . .
C21_1 C 1.25791(19) 0.2707(4) 0.17689(7) 0.0535(8) Uani 1 1 d . . . . .
H21_1 H 1.299972 0.199167 0.177357 0.064 Uiso 1 1 calc R U . . .
C22_1 C 1.28238(19) 0.3889(4) 0.19211(7) 0.0557(8) Uani 1 1 d . . . . .
H22_1 H 1.341183 0.397077 0.203622 0.067 Uiso 1 1 calc R U . . .
C23_1 C 1.22357(16) 0.4986(3) 0.19129(6) 0.0462(6) Uani 1 1 d . . . . .
C24_1 C 1.01614(17) 0.3414(3) 0.14133(8) 0.0459(6) Uani 1 1 d . . . . .
H24_1 H 0.975570 0.405457 0.151285 0.055 Uiso 1 1 calc R U . . .
C25_1 C 1.0109(2) 0.3753(3) 0.10517(8) 0.0586(8) Uani 1 1 d . . . . .
H25A_1 H 1.050408 0.315093 0.094487 0.088 Uiso 1 1 calc R U . . .
H25B_1 H 1.030336 0.467889 0.102627 0.088 Uiso 1 1 calc R U . . .
H25C_1 H 0.948527 0.364822 0.094980 0.088 Uiso 1 1 calc R U . . .
C26_1 C 0.9786(2) 0.2015(3) 0.14595(10) 0.0653(9) Uani 1 1 d . . . . .
H26A_1 H 0.913482 0.200880 0.138862 0.098 Uiso 1 1 calc R U . . .
H26B_1 H 0.989366 0.176351 0.169174 0.098 Uiso 1 1 calc R U . . .
H26C_1 H 1.008685 0.137395 0.132759 0.098 Uiso 1 1 calc R U . . .
C27_1 C 1.25330(19) 0.6262(4) 0.20920(8) 0.0637(9) Uani 1 1 d . . . . .
H27_1 H 1.204207 0.693939 0.204517 0.076 Uiso 1 1 calc R U . . .
C28_1 C 1.3409(2) 0.6837(5) 0.19748(11) 0.0842(13) Uani 1 1 d . . . . .
H28A_1 H 1.333652 0.689614 0.173458 0.126 Uiso 1 1 calc R U . . .
H28B_1 H 1.391856 0.624839 0.204733 0.126 Uiso 1 1 calc R U . . .
H28C_1 H 1.352482 0.772986 0.206861 0.126 Uiso 1 1 calc R U . . .
C29_1 C 1.2668(3) 0.6008(6) 0.24638(9) 0.0930(17) Uani 1 1 d . . . . .
H29A_1 H 1.212453 0.558843 0.253144 0.139 Uiso 1 1 calc R U . . .
H29B_1 H 1.277797 0.685949 0.257971 0.139 Uiso 1 1 calc R U . . .
H29C_1 H 1.318680 0.541491 0.251754 0.139 Uiso 1 1 calc R U . . .
Ga1_2 Ga 0.31005(2) 0.09341(2) 0.05259(2) 0.02099(8) Uani 1 1 d . . . . .
Cl1_2 Cl 0.33027(4) -0.12574(5) 0.04840(2) 0.03299(12) Uani 1 1 d . . . . .
Cl2_2 Cl 0.1529(7) 0.0136(5) 0.09092(17) 0.0579(16) Uani 0.378(18) 1 d D . P B
4
C30_2 C 0.2270(8) 0.1401(13) 0.0844(3) 0.016(2) Uani 0.378(18) 1 d D . P B 4
H30A_2 H 0.262502 0.163237 0.105575 0.020 Uiso 0.378(18) 1 calc R U P B 4
H30B_2 H 0.192119 0.220305 0.076528 0.020 Uiso 0.378(18) 1 calc R U P B 4
Cl2'_2 Cl 0.1260(4) 0.0400(7) 0.0802(2) 0.0849(16) Uani 0.622(18) 1 d D . P B 5
C30'_2 C 0.2101(6) 0.1534(10) 0.0777(3) 0.0319(19) Uani 0.622(18) 1 d D . P B 5
H30C_2 H 0.236158 0.177200 0.100208 0.038 Uiso 0.622(18) 1 calc R U P B 5
H30D_2 H 0.183190 0.235587 0.067215 0.038 Uiso 0.622(18) 1 calc R U P B 5
N1_2 N 0.42874(11) 0.16595(16) 0.06590(4) 0.0222(3) Uani 1 1 d . . . . .
N2_2 N 0.29477(11) 0.15973(16) 0.00810(4) 0.0231(3) Uani 1 1 d . . . . .
C1_2 C 0.48498(13) 0.17633(19) 0.04291(5) 0.0258(4) Uani 1 1 d . . . . .
C2_2 C 0.45730(14) 0.1657(2) 0.00910(5) 0.0283(4) Uani 1 1 d . . . . .
H2_2 H 0.504152 0.153859 -0.004511 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.36940(15) 0.17045(19) -0.00710(5) 0.0262(4) Uani 1 1 d . . . . .
C4_2 C 0.58330(14) 0.2017(2) 0.05298(6) 0.0351(5) Uani 1 1 d . . . . .
H4A_2 H 0.615882 0.200026 0.033527 0.053 Uiso 1 1 calc R U . . .
H4B_2 H 0.607478 0.132370 0.068425 0.053 Uiso 1 1 calc R U . . .
H4C_2 H 0.590868 0.289484 0.063563 0.053 Uiso 1 1 calc R U . . .
C5_2 C 0.35949(18) 0.1909(2) -0.04381(5) 0.0356(5) Uani 1 1 d . . . . .
H5A_2 H 0.322860 0.118544 -0.054543 0.053 Uiso 1 1 calc R U . . .
H5B_2 H 0.419318 0.190568 -0.051545 0.053 Uiso 1 1 calc R U . . .
H5C_2 H 0.329862 0.276799 -0.049195 0.053 Uiso 1 1 calc R U . . .
C6_2 C 0.45659(12) 0.2041(2) 0.09971(5) 0.0242(4) Uani 1 1 d . . . . .
C7_2 C 0.44473(14) 0.3379(2) 0.10878(6) 0.0326(5) Uani 1 1 d . . . . .
C8_2 C 0.46676(16) 0.3726(3) 0.14159(7) 0.0403(6) Uani 1 1 d . . . . .
H8_2 H 0.458950 0.462513 0.148178 0.048 Uiso 1 1 calc R U . . .
C9_2 C 0.49973(16) 0.2795(3) 0.16483(6) 0.0401(5) Uani 1 1 d . . . . .
H9_2 H 0.513782 0.305218 0.187141 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.51218(15) 0.1486(3) 0.15548(6) 0.0339(5) Uani 1 1 d . . . . .
H10_2 H 0.535546 0.085121 0.171476 0.041 Uiso 1 1 calc R U . . .
C11_2 C 0.49087(14) 0.1082(2) 0.12275(5) 0.0272(4) Uani 1 1 d . . . . .
C12_2 C 0.40953(18) 0.4457(2) 0.08414(7) 0.0441(6) Uani 1 1 d . . . . .
H12_2 H 0.385871 0.399877 0.063220 0.053 Uiso 1 1 calc R U . . .
C13_2 C 0.4845(2) 0.5408(3) 0.07649(9) 0.0549(7) Uani 1 1 d . . . . .
H13A_2 H 0.530247 0.490970 0.066154 0.082 Uiso 1 1 calc R U . . .
H13B_2 H 0.512340 0.581672 0.096909 0.082 Uiso 1 1 calc R U . . .
H13C_2 H 0.458873 0.610879 0.061506 0.082 Uiso 1 1 calc R U . . .
C14_2 C 0.33220(18) 0.5231(3) 0.09605(10) 0.0558(8) Uani 1 1 d . . . . .
H14A_2 H 0.313396 0.594573 0.080393 0.084 Uiso 1 1 calc R U . . .
H14B_2 H 0.351946 0.562126 0.117606 0.084 Uiso 1 1 calc R U . . .
H14C_2 H 0.281252 0.462680 0.097841 0.084 Uiso 1 1 calc R U . . .
C15_2 C 0.50600(16) -0.0367(2) 0.11403(5) 0.0316(4) Uani 1 1 d . . . . .
H15_2 H 0.490341 -0.047594 0.089794 0.038 Uiso 1 1 calc R U . . .
C16_2 C 0.60507(18) -0.0763(3) 0.12282(6) 0.0389(5) Uani 1 1 d . . . . .
H16A_2 H 0.613858 -0.168699 0.115941 0.058 Uiso 1 1 calc R U . . .
H16B_2 H 0.621141 -0.068743 0.146611 0.058 Uiso 1 1 calc R U . . .
H16C_2 H 0.643615 -0.016692 0.111533 0.058 Uiso 1 1 calc R U . . .
C17_2 C 0.4439(2) -0.1279(3) 0.13151(7) 0.0441(6) Uani 1 1 d . . . . .
H17A_2 H 0.380782 -0.102992 0.124998 0.066 Uiso 1 1 calc R U . . .
H17B_2 H 0.457877 -0.117823 0.155334 0.066 Uiso 1 1 calc R U . . .
H17C_2 H 0.453332 -0.221041 0.125365 0.066 Uiso 1 1 calc R U . . .
C18_2 C 0.20778(14) 0.1899(2) -0.01002(5) 0.0261(4) Uani 1 1 d . . . . .
C19_2 C 0.17375(17) 0.3212(2) -0.00921(6) 0.0345(5) Uani 1 1 d . . . . .
C20_2 C 0.09369(19) 0.3517(3) -0.02871(6) 0.0422(6) Uani 1 1 d . . . . .
H20_2 H 0.071632 0.440848 -0.029121 0.051 Uiso 1 1 calc R U . . .
C21_2 C 0.04582(17) 0.2560(3) -0.04738(6) 0.0415(6) Uani 1 1 d . . . . .
H21_2 H -0.008137 0.279145 -0.060833 0.050 Uiso 1 1 calc R U . . .
C22_2 C 0.07686(16) 0.1258(2) -0.04642(6) 0.0345(5) Uani 1 1 d . . . . .
H22_2 H 0.042233 0.059052 -0.058588 0.041 Uiso 1 1 calc R U . . .
C23_2 C 0.15798(14) 0.0901(2) -0.02797(5) 0.0273(4) Uani 1 1 d . . . . .
C24_2 C 0.2206(2) 0.4291(2) 0.01235(6) 0.0440(6) Uani 1 1 d . . . . .
H24_2 H 0.263326 0.384084 0.029502 0.053 Uiso 1 1 calc R U . . .
C25_2 C 0.2758(2) 0.5223(3) -0.00709(9) 0.0547(7) Uani 1 1 d . . . . .
H25A_2 H 0.323555 0.471268 -0.015978 0.082 Uiso 1 1 calc R U . . .
H25B_2 H 0.302927 0.592860 0.007408 0.082 Uiso 1 1 calc R U . . .
H25C_2 H 0.236208 0.562653 -0.025191 0.082 Uiso 1 1 calc R U . . .
C26_2 C 0.1523(2) 0.5090(3) 0.03009(7) 0.0515(7) Uani 1 1 d . . . . .
H26A_2 H 0.109143 0.553653 0.013819 0.077 Uiso 1 1 calc R U . . .
H26B_2 H 0.184510 0.576013 0.044407 0.077 Uiso 1 1 calc R U . . .
H26C_2 H 0.119843 0.448031 0.043328 0.077 Uiso 1 1 calc R U . . .
C27_2 C 0.18598(14) -0.0558(2) -0.02688(5) 0.0282(4) Uani 1 1 d . . . . .
H27_2 H 0.249165 -0.061860 -0.015759 0.034 Uiso 1 1 calc R U . . .
C28_2 C 0.18374(16) -0.1180(2) -0.06113(6) 0.0331(5) Uani 1 1 d . . . . .
H28A_2 H 0.121509 -0.118492 -0.071861 0.050 Uiso 1 1 calc R U . . .
H28B_2 H 0.206500 -0.209852 -0.059135 0.050 Uiso 1 1 calc R U . . .
H28C_2 H 0.221790 -0.065360 -0.074301 0.050 Uiso 1 1 calc R U . . .
C29_2 C 0.12410(19) -0.1343(3) -0.00636(7) 0.0434(6) Uani 1 1 d . . . . .
H29A_2 H 0.061988 -0.131474 -0.017185 0.065 Uiso 1 1 calc R U . . .
H29B_2 H 0.126295 -0.094231 0.015530 0.065 Uiso 1 1 calc R U . . .
H29C_2 H 0.144466 -0.227366 -0.004330 0.065 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
Ga1_1 N2_1 1.870(8) . ?
Ga1_1 N1_1 1.944(7) . ?
Ga1_1 C30_1 2.114(9) . ?
Ga1_1 Cl1_1 2.238(8) . ?
Cl2_1 C30_1 1.785(8) . ?
Ga1'_1 N1_1 1.933(4) . ?
Ga1'_1 N2_1 1.976(4) . ?
Ga1'_1 C30'_1 2.090(5) . ?
Ga1'_1 Cl1'_1 2.214(4) . ?
Cl2'_1 C30'_1 1.673(5) . ?
N1_1 C1_1 1.334(3) . ?
N1_1 C6_1 1.449(3) . ?
N2_1 C3_1 1.335(3) . ?
N2_1 C18_1 1.458(3) . ?
C1_1 C2_1 1.399(3) . ?
C1_1 C4_1 1.501(3) . ?
C2_1 C3_1 1.402(4) . ?
C3_1 C5_1 1.511(3) . ?
C6_1 C7_1 1.405(3) . ?
C6_1 C11_1 1.407(3) . ?
C7_1 C8_1 1.397(3) . ?
C7_1 C12_1 1.521(3) . ?
C8_1 C9_1 1.380(3) . ?
C9_1 C10_1 1.383(4) . ?
C10_1 C11_1 1.398(3) . ?
C11_1 C15_1 1.514(3) . ?
C12_1 C14_1 1.527(4) . ?
C12_1 C13_1 1.530(4) . ?
C15_1 C16_1 1.530(4) . ?
C15_1 C17_1 1.537(4) . ?
C18_1 C19_1 1.397(4) . ?
C18_1 C23_1 1.399(3) . ?
C19_1 C20_1 1.397(3) . ?
C19_1 C24_1 1.521(4) . ?
C20_1 C21_1 1.373(4) . ?
C21_1 C22_1 1.368(5) . ?
C22_1 C23_1 1.402(4) . ?
C23_1 C27_1 1.513(5) . ?
C24_1 C25_1 1.514(5) . ?
C24_1 C26_1 1.527(4) . ?
C27_1 C29_1 1.535(5) . ?
C27_1 C28_1 1.553(5) . ?
Ga1_2 N2_2 1.9290(16) . ?
Ga1_2 N1_2 1.9321(16) . ?
Ga1_2 C30_2 1.955(14) . ?
Ga1_2 C30'_2 1.997(12) . ?
Ga1_2 Cl1_2 2.2227(6) . ?
Cl2_2 C30_2 1.721(10) . ?
Cl2'_2 C30'_2 1.702(8) . ?
N1_2 C1_2 1.335(3) . ?
N1_2 C6_2 1.451(3) . ?
N2_2 C3_2 1.340(3) . ?
N2_2 C18_2 1.450(3) . ?
C1_2 C2_2 1.404(3) . ?
C1_2 C4_2 1.498(3) . ?
C2_2 C3_2 1.400(3) . ?
C3_2 C5_2 1.509(3) . ?
C6_2 C11_2 1.401(3) . ?
C6_2 C7_2 1.406(3) . ?
C7_2 C8_2 1.391(3) . ?
C7_2 C12_2 1.529(4) . ?
C8_2 C9_2 1.382(4) . ?
C9_2 C10_2 1.383(4) . ?
C10_2 C11_2 1.402(3) . ?
C11_2 C15_2 1.516(3) . ?
C12_2 C14_2 1.515(4) . ?
C12_2 C13_2 1.527(4) . ?
C15_2 C16_2 1.531(3) . ?
C15_2 C17_2 1.534(3) . ?
C18_2 C23_2 1.402(3) . ?
C18_2 C19_2 1.411(3) . ?
C19_2 C20_2 1.392(3) . ?
C19_2 C24_2 1.513(3) . ?
C20_2 C21_2 1.374(4) . ?
C21_2 C22_2 1.381(3) . ?
C22_2 C23_2 1.397(3) . ?
C23_2 C27_2 1.517(3) . ?
C24_2 C25_2 1.527(5) . ?
C24_2 C26_2 1.540(4) . ?
C27_2 C28_2 1.533(3) . ?
C27_2 C29_2 1.534(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Ga1_1 N1_1 99.4(3) . . ?
N2_1 Ga1_1 C30_1 115.5(4) . . ?
N1_1 Ga1_1 C30_1 110.4(4) . . ?
N2_1 Ga1_1 Cl1_1 109.3(3) . . ?
N1_1 Ga1_1 Cl1_1 105.0(4) . . ?
C30_1 Ga1_1 Cl1_1 115.5(4) . . ?
Cl2_1 C30_1 Ga1_1 102.7(4) . . ?
N1_1 Ga1'_1 N2_1 96.23(17) . . ?
N1_1 Ga1'_1 C30'_1 114.66(19) . . ?
N2_1 Ga1'_1 C30'_1 116.6(2) . . ?
N1_1 Ga1'_1 Cl1'_1 107.7(2) . . ?
N2_1 Ga1'_1 Cl1'_1 104.17(18) . . ?
C30'_1 Ga1'_1 Cl1'_1 115.3(2) . . ?
Cl2'_1 C30'_1 Ga1'_1 110.7(2) . . ?
C1_1 N1_1 C6_1 120.60(18) . . ?
C1_1 N1_1 Ga1'_1 121.31(18) . . ?
C6_1 N1_1 Ga1'_1 118.08(16) . . ?
C1_1 N1_1 Ga1_1 114.4(2) . . ?
C6_1 N1_1 Ga1_1 124.5(2) . . ?
C3_1 N2_1 C18_1 120.25(19) . . ?
C3_1 N2_1 Ga1_1 115.8(3) . . ?
C18_1 N2_1 Ga1_1 123.5(2) . . ?
C3_1 N2_1 Ga1'_1 120.12(19) . . ?
C18_1 N2_1 Ga1'_1 119.63(18) . . ?
N1_1 C1_1 C2_1 123.7(2) . . ?
N1_1 C1_1 C4_1 119.4(2) . . ?
C2_1 C1_1 C4_1 116.9(2) . . ?
C1_1 C2_1 C3_1 128.3(2) . . ?
N2_1 C3_1 C2_1 123.9(2) . . ?
N2_1 C3_1 C5_1 119.3(2) . . ?
C2_1 C3_1 C5_1 116.8(2) . . ?
C7_1 C6_1 C11_1 121.29(19) . . ?
C7_1 C6_1 N1_1 118.66(18) . . ?
C11_1 C6_1 N1_1 120.02(18) . . ?
C8_1 C7_1 C6_1 118.1(2) . . ?
C8_1 C7_1 C12_1 119.6(2) . . ?
C6_1 C7_1 C12_1 122.30(19) . . ?
C9_1 C8_1 C7_1 121.5(2) . . ?
C8_1 C9_1 C10_1 119.6(2) . . ?
C9_1 C10_1 C11_1 121.4(2) . . ?
C10_1 C11_1 C6_1 118.0(2) . . ?
C10_1 C11_1 C15_1 118.8(2) . . ?
C6_1 C11_1 C15_1 123.2(2) . . ?
C7_1 C12_1 C14_1 113.0(2) . . ?
C7_1 C12_1 C13_1 111.3(2) . . ?
C14_1 C12_1 C13_1 109.1(2) . . ?
C11_1 C15_1 C16_1 112.3(2) . . ?
C11_1 C15_1 C17_1 110.3(2) . . ?
C16_1 C15_1 C17_1 110.2(2) . . ?
C19_1 C18_1 C23_1 121.8(2) . . ?
C19_1 C18_1 N2_1 117.7(2) . . ?
C23_1 C18_1 N2_1 120.5(2) . . ?
C20_1 C19_1 C18_1 118.3(2) . . ?
C20_1 C19_1 C24_1 119.8(2) . . ?
C18_1 C19_1 C24_1 121.9(2) . . ?
C21_1 C20_1 C19_1 120.9(3) . . ?
C22_1 C21_1 C20_1 119.8(3) . . ?
C21_1 C22_1 C23_1 122.2(3) . . ?
C18_1 C23_1 C22_1 116.9(3) . . ?
C18_1 C23_1 C27_1 123.0(3) . . ?
C22_1 C23_1 C27_1 120.1(3) . . ?
C25_1 C24_1 C19_1 112.6(2) . . ?
C25_1 C24_1 C26_1 110.4(3) . . ?
C19_1 C24_1 C26_1 112.9(3) . . ?
C23_1 C27_1 C29_1 109.9(4) . . ?
C23_1 C27_1 C28_1 111.9(3) . . ?
C29_1 C27_1 C28_1 110.4(3) . . ?
N2_2 Ga1_2 N1_2 98.21(7) . . ?
N2_2 Ga1_2 C30_2 122.2(4) . . ?
N1_2 Ga1_2 C30_2 110.5(4) . . ?
N2_2 Ga1_2 C30'_2 111.6(3) . . ?
N1_2 Ga1_2 C30'_2 117.1(3) . . ?
N2_2 Ga1_2 Cl1_2 105.59(5) . . ?
N1_2 Ga1_2 Cl1_2 105.34(5) . . ?
C30_2 Ga1_2 Cl1_2 112.9(3) . . ?
C30'_2 Ga1_2 Cl1_2 116.9(3) . . ?
Cl2_2 C30_2 Ga1_2 113.2(8) . . ?
Cl2'_2 C30'_2 Ga1_2 115.4(6) . . ?
C1_2 N1_2 C6_2 121.30(16) . . ?
C1_2 N1_2 Ga1_2 117.29(14) . . ?
C6_2 N1_2 Ga1_2 121.39(12) . . ?
C3_2 N2_2 C18_2 119.09(17) . . ?
C3_2 N2_2 Ga1_2 116.90(14) . . ?
C18_2 N2_2 Ga1_2 123.89(13) . . ?
N1_2 C1_2 C2_2 123.61(18) . . ?
N1_2 C1_2 C4_2 119.50(19) . . ?
C2_2 C1_2 C4_2 116.88(19) . . ?
C3_2 C2_2 C1_2 128.22(18) . . ?
N2_2 C3_2 C2_2 123.95(18) . . ?
N2_2 C3_2 C5_2 118.9(2) . . ?
C2_2 C3_2 C5_2 117.18(19) . . ?
C11_2 C6_2 C7_2 121.4(2) . . ?
C11_2 C6_2 N1_2 120.40(17) . . ?
C7_2 C6_2 N1_2 118.15(19) . . ?
C8_2 C7_2 C6_2 118.1(2) . . ?
C8_2 C7_2 C12_2 119.2(2) . . ?
C6_2 C7_2 C12_2 122.7(2) . . ?
C9_2 C8_2 C7_2 121.6(2) . . ?
C8_2 C9_2 C10_2 119.7(2) . . ?
C9_2 C10_2 C11_2 121.0(2) . . ?
C6_2 C11_2 C10_2 118.2(2) . . ?
C6_2 C11_2 C15_2 123.25(19) . . ?
C10_2 C11_2 C15_2 118.6(2) . . ?
C14_2 C12_2 C13_2 110.4(2) . . ?
C14_2 C12_2 C7_2 111.3(3) . . ?
C13_2 C12_2 C7_2 111.8(2) . . ?
C11_2 C15_2 C16_2 110.92(19) . . ?
C11_2 C15_2 C17_2 110.1(2) . . ?
C16_2 C15_2 C17_2 110.7(2) . . ?
C23_2 C18_2 C19_2 120.41(19) . . ?
C23_2 C18_2 N2_2 120.62(17) . . ?
C19_2 C18_2 N2_2 118.98(19) . . ?
C20_2 C19_2 C18_2 118.5(2) . . ?
C20_2 C19_2 C24_2 119.1(2) . . ?
C18_2 C19_2 C24_2 122.3(2) . . ?
C21_2 C20_2 C19_2 121.6(2) . . ?
C20_2 C21_2 C22_2 119.4(2) . . ?
C21_2 C22_2 C23_2 121.6(2) . . ?
C22_2 C23_2 C18_2 118.35(19) . . ?
C22_2 C23_2 C27_2 118.7(2) . . ?
C18_2 C23_2 C27_2 122.86(18) . . ?
C19_2 C24_2 C25_2 111.8(2) . . ?
C19_2 C24_2 C26_2 111.1(2) . . ?
C25_2 C24_2 C26_2 110.7(2) . . ?
C23_2 C27_2 C28_2 112.73(18) . . ?
C23_2 C27_2 C29_2 109.16(19) . . ?
C28_2 C27_2 C29_2 110.06(19) . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.072


####################################################################### 
# 
# 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_ch_591m

_database_code_depnum_ccdc_archive 'CCDC 2127289'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-12 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            'C65 H98 Cl2 Ga2 N4'
_chemical_formula_weight         1145.81

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'

_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                   21.398(3)
_cell_length_b                   12.3770(15)
_cell_length_c                   24.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.591(2)
_cell_angle_gamma                90
_cell_volume                     6154.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.00

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.004
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.948
_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 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            121649
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         33.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11793
_reflns_number_gt                9327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER 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 idealised with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The hydrogen atoms of the solvent's methyl groups
 were placed at idealised staggered positions (AFIX 33).
 Disorder:
 the n-hexane molecule is disordered over two positions. All bond lengths and
 angles were restrained to be equal (SADI) and RIGU restraints were applied to
 the anisotropic displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+4.0415P] 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         11793
_refine_ls_number_parameters     368
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.42504(2) 0.78489(2) 0.26461(2) 0.01222(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37850(2) 0.92073(2) 0.20734(2) 0.02017(6) Uani 1 1 d . . . . .
N1 N 0.35245(5) 0.68212(8) 0.25195(4) 0.01439(18) Uani 1 1 d . . . . .
N2 N 0.42140(5) 0.83614(8) 0.33960(4) 0.01463(18) Uani 1 1 d . . . . .
C1 C 0.30281(6) 0.70700(9) 0.27247(6) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.30613(6) 0.79033(10) 0.31259(6) 0.0189(2) Uani 1 1 d . . . . .
H2 H 0.265586 0.814679 0.316690 0.023 Uiso 1 1 calc R U . . .
C3 C 0.36170(6) 0.84181(9) 0.34720(5) 0.0170(2) Uani 1 1 d . . . . .
C4 C 0.24019(7) 0.64396(11) 0.25333(7) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.249612 0.566644 0.259261 0.037 Uiso 1 1 calc R U . . .
H4B H 0.219162 0.657671 0.212422 0.037 Uiso 1 1 calc R U . . .
H4C H 0.211023 0.666502 0.275858 0.037 Uiso 1 1 calc R U . . .
C5 C 0.35225(7) 0.90522(11) 0.39738(6) 0.0240(3) Uani 1 1 d . . . . .
H5A H 0.360172 0.858099 0.431159 0.036 Uiso 1 1 calc R U . . .
H5B H 0.307491 0.932823 0.387616 0.036 Uiso 1 1 calc R U . . .
H5C H 0.382930 0.965896 0.405943 0.036 Uiso 1 1 calc R U . . .
C6 C 0.34914(6) 0.58769(9) 0.21620(5) 0.0155(2) Uani 1 1 d . . . . .
C7 C 0.32303(6) 0.59600(10) 0.15615(6) 0.0179(2) Uani 1 1 d . . . . .
C8 C 0.32327(7) 0.50366(11) 0.12300(6) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.306820 0.508101 0.082296 0.028 Uiso 1 1 calc R U . . .
C9 C 0.34695(7) 0.40595(11) 0.14815(7) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.346100 0.343899 0.124883 0.030 Uiso 1 1 calc R U . . .
C10 C 0.37180(7) 0.39905(10) 0.20722(6) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.387576 0.331547 0.224223 0.027 Uiso 1 1 calc R U . . .
C11 C 0.37429(6) 0.48901(10) 0.24252(6) 0.0183(2) Uani 1 1 d . . . . .
C12 C 0.29594(7) 0.70091(10) 0.12612(6) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.296521 0.756176 0.156345 0.024 Uiso 1 1 calc R U . . .
C13 C 0.22546(8) 0.68865(12) 0.08836(7) 0.0287(3) Uani 1 1 d . . . . .
H13A H 0.198393 0.660752 0.111652 0.043 Uiso 1 1 calc R U . . .
H13B H 0.224120 0.638179 0.056896 0.043 Uiso 1 1 calc R U . . .
H13C H 0.208781 0.759163 0.072370 0.043 Uiso 1 1 calc R U . . .
C14 C 0.33922(8) 0.74190(12) 0.08994(7) 0.0277(3) Uani 1 1 d . . . . .
H14A H 0.384015 0.750656 0.114578 0.042 Uiso 1 1 calc R U . . .
H14B H 0.322725 0.811627 0.072665 0.042 Uiso 1 1 calc R U . . .
H14C H 0.338600 0.689617 0.059429 0.042 Uiso 1 1 calc R U . . .
C15 C 0.40351(7) 0.47726(10) 0.30705(6) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.408865 0.551089 0.324535 0.028 Uiso 1 1 calc R U . . .
C16 C 0.35824(10) 0.41182(17) 0.33364(8) 0.0439(4) Uani 1 1 d . . . . .
H16A H 0.377037 0.408695 0.375502 0.066 Uiso 1 1 calc R U . . .
H16B H 0.353453 0.338367 0.317890 0.066 Uiso 1 1 calc R U . . .
H16C H 0.315376 0.446696 0.324462 0.066 Uiso 1 1 calc R U . . .
C17 C 0.47053(8) 0.42367(12) 0.32151(7) 0.0309(3) Uani 1 1 d . . . . .
H17A H 0.488144 0.416831 0.363358 0.046 Uiso 1 1 calc R U . . .
H17B H 0.500010 0.467988 0.306568 0.046 Uiso 1 1 calc R U . . .
H17C H 0.466458 0.351797 0.303876 0.046 Uiso 1 1 calc R U . . .
C18 C 0.47656(6) 0.86945(10) 0.38672(5) 0.0162(2) Uani 1 1 d . . . . .
C19 C 0.50936(6) 0.96769(10) 0.38401(5) 0.0175(2) Uani 1 1 d . . . . .
C20 C 0.56194(7) 0.99480(11) 0.43091(6) 0.0232(3) Uani 1 1 d . . . . .
H20 H 0.584709 1.060344 0.429931 0.028 Uiso 1 1 calc R U . . .
C21 C 0.58194(7) 0.92904(12) 0.47883(6) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.618221 0.949233 0.510048 0.032 Uiso 1 1 calc R U . . .
C22 C 0.54920(8) 0.83438(12) 0.48120(6) 0.0263(3) Uani 1 1 d . . . . .
H22 H 0.563013 0.789828 0.514365 0.032 Uiso 1 1 calc R U . . .
C23 C 0.49606(7) 0.80257(11) 0.43577(6) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.48900(6) 1.04426(9) 0.33281(6) 0.0183(2) Uani 1 1 d . . . . .
H24 H 0.484074 1.000454 0.297168 0.022 Uiso 1 1 calc R U . . .
C25 C 0.42321(7) 1.09828(10) 0.32794(7) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.425743 1.138274 0.363393 0.037 Uiso 1 1 calc R U . . .
H25B H 0.389224 1.042870 0.322087 0.037 Uiso 1 1 calc R U . . .
H25C H 0.412591 1.148235 0.295220 0.037 Uiso 1 1 calc R U . . .
C26 C 0.53932(7) 1.13284(10) 0.33382(6) 0.0242(3) Uani 1 1 d . . . . .
H26A H 0.541102 1.182778 0.365601 0.036 Uiso 1 1 calc R U . . .
H26B H 0.526747 1.172472 0.297321 0.036 Uiso 1 1 calc R U . . .
H26C H 0.582305 1.099927 0.339197 0.036 Uiso 1 1 calc R U . . .
C27 C 0.46371(8) 0.69532(11) 0.44099(6) 0.0266(3) Uani 1 1 d . . . . .
H27 H 0.423630 0.688171 0.407688 0.032 Uiso 1 1 calc R U . . .
C28 C 0.50989(9) 0.60214(12) 0.43853(7) 0.0321(3) Uani 1 1 d . . . . .
H28A H 0.548874 0.606628 0.471619 0.048 Uiso 1 1 calc R U . . .
H28B H 0.522604 0.606988 0.402849 0.048 Uiso 1 1 calc R U . . .
H28C H 0.487758 0.533163 0.439539 0.048 Uiso 1 1 calc R U . . .
C29 C 0.44366(10) 0.68771(15) 0.49698(8) 0.0401(4) Uani 1 1 d . . . . .
H29A H 0.482806 0.686804 0.530024 0.060 Uiso 1 1 calc R U . . .
H29B H 0.418695 0.621224 0.496676 0.060 Uiso 1 1 calc R U . . .
H29C H 0.416709 0.750275 0.499896 0.060 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.71510(13) 0.250000 0.0180(3) Uani 1 2 d S T P . .
H30A H 0.518021 0.667003 0.283386 0.022 Uiso 0.5 1 calc R U P . .
H30B H 0.481979 0.667002 0.216615 0.022 Uiso 0.5 1 calc R U P . .
C1_1 C 0.2554(3) 0.5230(3) 0.4380(2) 0.0398(9) Uani 0.712(8) 1 d D . P A 1
H1A_1 H 0.244968 0.497299 0.398163 0.060 Uiso 0.712(8) 1 calc R U P A 1
H1B_1 H 0.301596 0.509335 0.457430 0.060 Uiso 0.712(8) 1 calc R U P A 1
H1C_1 H 0.228412 0.484778 0.458174 0.060 Uiso 0.712(8) 1 calc R U P A 1
C2_1 C 0.24203(15) 0.6438(2) 0.43826(11) 0.0297(6) Uani 0.712(8) 1 d D . P A 1
H2A_1 H 0.195580 0.657235 0.417814 0.036 Uiso 0.712(8) 1 calc R U P A 1
H2AB_1 H 0.268750 0.681788 0.417070 0.036 Uiso 0.712(8) 1 calc R U P A 1
C3_1 C 0.25718(16) 0.6900(2) 0.49885(12) 0.0241(6) Uani 0.712(8) 1 d D . P A 1
H3A_1 H 0.231411 0.650069 0.520212 0.029 Uiso 0.712(8) 1 calc R U P A 1
H3AB_1 H 0.303884 0.677616 0.518791 0.029 Uiso 0.712(8) 1 calc R U P A 1
C1_2 C 0.2644(9) 0.5423(9) 0.4263(6) 0.049(3) Uani 0.288(8) 1 d D . P A 2
H1A_2 H 0.235977 0.483076 0.407358 0.074 Uiso 0.288(8) 1 calc R U P A 2
H1B_2 H 0.279562 0.582447 0.397739 0.074 Uiso 0.288(8) 1 calc R U P A 2
H1C_2 H 0.302081 0.512776 0.455651 0.074 Uiso 0.288(8) 1 calc R U P A 2
C2_2 C 0.2271(4) 0.6171(6) 0.4544(4) 0.0389(17) Uani 0.288(8) 1 d D . P A 2
H2A_2 H 0.211119 0.575450 0.482524 0.047 Uiso 0.288(8) 1 calc R U P A 2
H2AB_2 H 0.188619 0.645062 0.424661 0.047 Uiso 0.288(8) 1 calc R U P A 2
C3_2 C 0.2674(4) 0.7123(6) 0.4852(4) 0.0326(16) Uani 0.288(8) 1 d D . P A 2
H3A_2 H 0.306406 0.683740 0.514230 0.039 Uiso 0.288(8) 1 calc R U P A 2
H3AB_2 H 0.282780 0.754052 0.456813 0.039 Uiso 0.288(8) 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 C30 1.9413(8) . ?
Ga1 N2 1.9481(10) . ?
Ga1 N1 1.9628(10) . ?
Ga1 Cl1 2.2264(4) . ?
N1 C1 1.3312(16) . ?
N1 C6 1.4448(15) . ?
N2 C3 1.3436(16) . ?
N2 C18 1.4484(16) . ?
C1 C2 1.4056(17) . ?
C1 C4 1.5048(18) . ?
C2 C3 1.3981(19) . ?
C3 C5 1.5092(17) . ?
C6 C7 1.4063(18) . ?
C6 C11 1.4116(17) . ?
C7 C8 1.3982(18) . ?
C7 C12 1.5203(18) . ?
C8 C9 1.384(2) . ?
C9 C10 1.381(2) . ?
C10 C11 1.3962(17) . ?
C11 C15 1.5171(19) . ?
C12 C13 1.532(2) . ?
C12 C14 1.533(2) . ?
C15 C17 1.527(2) . ?
C15 C16 1.538(2) . ?
C18 C23 1.4109(18) . ?
C18 C19 1.4148(18) . ?
C19 C20 1.3932(18) . ?
C19 C24 1.5232(18) . ?
C20 C21 1.383(2) . ?
C21 C22 1.375(2) . ?
C22 C23 1.395(2) . ?
C23 C27 1.519(2) . ?
C24 C26 1.5319(19) . ?
C24 C25 1.5323(19) . ?
C27 C28 1.531(2) . ?
C27 C29 1.539(2) . ?
C1_1 C2_1 1.522(5) . ?
C2_1 C3_1 1.523(4) . ?
C3_1 C3_1 1.520(5) 7_566 ?
C1_2 C2_2 1.506(11) . ?
C2_2 C3_2 1.524(9) . ?
C3_2 C3_2 1.498(16) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Ga1 N2 124.78(3) . . ?
C30 Ga1 N1 109.96(5) . . ?
N2 Ga1 N1 96.68(4) . . ?
C30 Ga1 Cl1 117.90(3) . . ?
N2 Ga1 Cl1 101.90(3) . . ?
N1 Ga1 Cl1 101.46(3) . . ?
C1 N1 C6 120.24(10) . . ?
C1 N1 Ga1 118.16(8) . . ?
C6 N1 Ga1 121.28(8) . . ?
C3 N2 C18 118.00(10) . . ?
C3 N2 Ga1 115.97(8) . . ?
C18 N2 Ga1 126.03(8) . . ?
N1 C1 C2 122.71(11) . . ?
N1 C1 C4 120.01(11) . . ?
C2 C1 C4 117.28(11) . . ?
C3 C2 C1 128.02(12) . . ?
N2 C3 C2 124.96(11) . . ?
N2 C3 C5 119.30(12) . . ?
C2 C3 C5 115.72(11) . . ?
C7 C6 C11 121.25(11) . . ?
C7 C6 N1 119.92(10) . . ?
C11 C6 N1 118.79(11) . . ?
C8 C7 C6 118.03(12) . . ?
C8 C7 C12 119.09(12) . . ?
C6 C7 C12 122.87(11) . . ?
C9 C8 C7 121.47(13) . . ?
C10 C9 C8 119.69(12) . . ?
C9 C10 C11 121.51(12) . . ?
C10 C11 C6 118.03(12) . . ?
C10 C11 C15 119.23(11) . . ?
C6 C11 C15 122.75(11) . . ?
C7 C12 C13 112.17(11) . . ?
C7 C12 C14 110.29(12) . . ?
C13 C12 C14 110.08(12) . . ?
C11 C15 C17 111.21(12) . . ?
C11 C15 C16 111.05(13) . . ?
C17 C15 C16 109.73(13) . . ?
C23 C18 C19 120.80(12) . . ?
C23 C18 N2 118.44(11) . . ?
C19 C18 N2 120.75(11) . . ?
C20 C19 C18 117.70(12) . . ?
C20 C19 C24 119.45(12) . . ?
C18 C19 C24 122.84(11) . . ?
C21 C20 C19 121.88(13) . . ?
C22 C21 C20 119.85(13) . . ?
C21 C22 C23 121.19(13) . . ?
C22 C23 C18 118.57(13) . . ?
C22 C23 C27 117.97(12) . . ?
C18 C23 C27 123.42(13) . . ?
C19 C24 C26 113.34(11) . . ?
C19 C24 C25 112.15(11) . . ?
C26 C24 C25 108.36(10) . . ?
C23 C27 C28 109.90(13) . . ?
C23 C27 C29 112.05(13) . . ?
C28 C27 C29 109.51(12) . . ?
Ga1 C30 Ga1 127.16(9) 2_655 . ?
C1_1 C2_1 C3_1 112.6(3) . . ?
C3_1 C3_1 C2_1 114.4(3) 7_566 . ?
C1_2 C2_2 C3_2 113.5(9) . . ?
C3_2 C3_2 C2_2 115.3(9) 7_566 . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.067


####################################################################### 
# 
# 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_ch_595am

_database_code_depnum_ccdc_archive 'CCDC 2127287'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-12 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            'C30 H41 Cl4 Ga N2'
_chemical_formula_weight         641.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   9.0298(8)
_cell_length_b                   20.455(2)
_cell_length_c                   9.5707(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.700(5)
_cell_angle_gamma                90
_cell_volume                     1565.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      32.38

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.918
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            57935
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         33.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6121
_reflns_number_gt                5318
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.9172P] 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         6121
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.75464(2) 0.250000 0.21216(2) 0.00913(5) Uani 1 2 d S T P . .
Cl1 Cl 0.91053(6) 0.250000 0.09202(5) 0.01778(8) Uani 1 2 d S T P . .
Cl2 Cl 0.36255(6) 0.250000 0.10900(6) 0.03172(12) Uani 1 2 d S T P . .
Cl3 Cl 0.47967(5) 0.17947(2) -0.07824(5) 0.04179(12) Uani 1 1 d . . . . .
N1 N 0.82934(11) 0.32126(4) 0.36022(11) 0.00920(15) Uani 1 1 d . . . . .
C1 C 0.97359(13) 0.31177(5) 0.49195(13) 0.00979(17) Uani 1 1 d . . . . .
C2 C 1.04546(19) 0.250000 0.54381(19) 0.0120(3) Uani 1 2 d S T P . .
H2 H 1.158004 0.250001 0.625011 0.014 Uiso 1 2 calc R U P . .
C3 C 1.06724(15) 0.36925(6) 0.59211(14) 0.0148(2) Uani 1 1 d . . . . .
H3A H 1.157368 0.381676 0.567514 0.022 Uiso 1 1 calc R U . . .
H3B H 1.115000 0.357354 0.703868 0.022 Uiso 1 1 calc R U . . .
H3C H 0.990381 0.406157 0.570198 0.022 Uiso 1 1 calc R U . . .
C4 C 0.74861(13) 0.38454(5) 0.32450(13) 0.00997(17) Uani 1 1 d . . . . .
C5 C 0.79432(14) 0.43188(5) 0.24502(13) 0.01128(18) Uani 1 1 d . . . . .
C6 C 0.70445(15) 0.49067(6) 0.20341(15) 0.0149(2) Uani 1 1 d . . . . .
H6 H 0.730621 0.522776 0.146589 0.018 Uiso 1 1 calc R U . . .
C7 C 0.57833(15) 0.50282(6) 0.24352(16) 0.0174(2) Uani 1 1 d . . . . .
H7 H 0.518997 0.543034 0.214529 0.021 Uiso 1 1 calc R U . . .
C8 C 0.53837(15) 0.45619(6) 0.32627(16) 0.0160(2) Uani 1 1 d . . . . .
H8 H 0.453317 0.465352 0.355454 0.019 Uiso 1 1 calc R U . . .
C9 C 0.62101(14) 0.39619(5) 0.36715(14) 0.01219(18) Uani 1 1 d . . . . .
C10 C 0.93740(14) 0.42264(5) 0.20537(14) 0.01307(19) Uani 1 1 d . . . . .
H10 H 0.992395 0.379804 0.250129 0.016 Uiso 1 1 calc R U . . .
C11 C 1.06831(15) 0.47684(6) 0.27954(16) 0.0175(2) Uani 1 1 d . . . . .
H11A H 1.163126 0.468148 0.258940 0.026 Uiso 1 1 calc R U . . .
H11B H 1.107349 0.477957 0.393692 0.026 Uiso 1 1 calc R U . . .
H11C H 1.018138 0.519070 0.233383 0.026 Uiso 1 1 calc R U . . .
C12 C 0.87480(18) 0.42117(7) 0.02634(15) 0.0197(2) Uani 1 1 d . . . . .
H12A H 0.791538 0.386355 -0.020743 0.030 Uiso 1 1 calc R U . . .
H12B H 0.969125 0.412867 0.004779 0.030 Uiso 1 1 calc R U . . .
H12C H 0.823746 0.463344 -0.019313 0.030 Uiso 1 1 calc R U . . .
C13 C 0.57803(15) 0.34620(6) 0.46026(15) 0.0158(2) Uani 1 1 d . . . . .
H13 H 0.596885 0.301786 0.427779 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6940(2) 0.35316(8) 0.63823(17) 0.0260(3) Uani 1 1 d . . . . .
H14A H 0.810033 0.345611 0.660226 0.039 Uiso 1 1 calc R U . . .
H14B H 0.662558 0.320999 0.695628 0.039 Uiso 1 1 calc R U . . .
H14C H 0.683494 0.397313 0.672376 0.039 Uiso 1 1 calc R U . . .
C15 C 0.39582(18) 0.34955(7) 0.4287(2) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.321797 0.348634 0.314593 0.038 Uiso 1 1 calc R U . . .
H15B H 0.377645 0.390129 0.472946 0.038 Uiso 1 1 calc R U . . .
H15C H 0.371287 0.312021 0.478169 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5147(2) 0.250000 0.0426(2) 0.0159(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9233(9) . ?
Ga1 N1 1.9233(9) 4_565 ?
Ga1 C16 2.0150(17) . ?
Ga1 Cl1 2.1928(5) . ?
Cl2 C16 1.7617(19) . ?
Cl3 C16 1.7827(11) . ?
N1 C1 1.3406(14) . ?
N1 C4 1.4465(14) . ?
C1 C2 1.4016(12) . ?
C1 C3 1.5041(15) . ?
C4 C5 1.4066(15) . ?
C4 C9 1.4100(15) . ?
C5 C6 1.4009(15) . ?
C5 C10 1.5182(16) . ?
C6 C7 1.3829(18) . ?
C7 C8 1.3903(18) . ?
C8 C9 1.3944(16) . ?
C9 C13 1.5206(17) . ?
C10 C11 1.5331(17) . ?
C10 C12 1.5349(17) . ?
C13 C15 1.5299(18) . ?
C13 C14 1.536(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
N1 Ga1 N1 98.55(6) . 4_565 ?
N1 Ga1 C16 118.10(4) . . ?
N1 Ga1 C16 118.10(4) 4_565 . ?
N1 Ga1 Cl1 107.19(3) . . ?
N1 Ga1 Cl1 107.19(3) 4_565 . ?
C16 Ga1 Cl1 106.84(6) . . ?
C1 N1 C4 120.96(9) . . ?
C1 N1 Ga1 115.97(7) . . ?
C4 N1 Ga1 122.58(7) . . ?
N1 C1 C2 123.44(10) . . ?
N1 C1 C3 119.93(9) . . ?
C2 C1 C3 116.64(10) . . ?
C1 C2 C1 128.71(14) . 4_565 ?
C5 C4 C9 121.66(10) . . ?
C5 C4 N1 120.10(9) . . ?
C9 C4 N1 118.21(10) . . ?
C6 C5 C4 117.89(10) . . ?
C6 C5 C10 118.93(10) . . ?
C4 C5 C10 123.18(10) . . ?
C7 C6 C5 121.22(11) . . ?
C6 C7 C8 120.00(11) . . ?
C7 C8 C9 121.12(11) . . ?
C8 C9 C4 118.05(10) . . ?
C8 C9 C13 120.48(10) . . ?
C4 C9 C13 121.43(10) . . ?
C5 C10 C11 110.91(10) . . ?
C5 C10 C12 111.52(10) . . ?
C11 C10 C12 109.61(10) . . ?
C9 C13 C15 113.45(11) . . ?
C9 C13 C14 111.05(11) . . ?
C15 C13 C14 109.35(11) . . ?
Cl2 C16 Cl3 107.53(7) . 4_565 ?
Cl2 C16 Cl3 107.53(7) . . ?
Cl3 C16 Cl3 108.05(10) 4_565 . ?
Cl2 C16 Ga1 115.86(9) . . ?
Cl3 C16 Ga1 108.82(7) 4_565 . ?
Cl3 C16 Ga1 108.81(7) . . ?

_refine_diff_density_max         1.169
_refine_diff_density_min         -0.850
_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_ch_477_tw4

_database_code_depnum_ccdc_archive 'CCDC 2127286'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-12 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            'C30 H42 Cl3 Ga N2'
_chemical_formula_weight         606.72

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   14.7721(12)
_cell_length_b                   21.3648(19)
_cell_length_c                   9.6684(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3051.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9611
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      36.06

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    1.186
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 TWINABS
 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            262220
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         38.763
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8677
_reflns_number_gt                7321
_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.
 Twinning:
 The crystal was a non-merohedral twin and the model refined against de-twinned
 HKFL4 data.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+2.1072P] 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         8677
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.11962(2) 0.250000 0.80021(2) 0.01424(4) Uani 1 2 d S T P . .
Cl1 Cl 0.04130(4) 0.250000 0.60748(5) 0.02761(9) Uani 1 2 d S T P . .
Cl2 Cl 0.28252(3) 0.31889(2) 0.66728(5) 0.03586(9) Uani 1 1 d . . . . .
N1 N 0.07814(6) 0.31826(4) 0.91426(10) 0.01472(15) Uani 1 1 d . . . . .
C1 C 0.00658(7) 0.30907(5) 0.99647(12) 0.01622(17) Uani 1 1 d . . . . .
C2 C -0.03026(11) 0.250000 1.02527(18) 0.0177(3) Uani 1 2 d S T P . .
H2 H -0.087509 0.250001 1.070026 0.021 Uiso 1 2 calc R U P . .
C3 C -0.03739(9) 0.36447(6) 1.06537(15) 0.0238(2) Uani 1 1 d . . . . .
H3A H -0.057232 0.394380 0.994755 0.036 Uiso 1 1 calc R U . . .
H3B H 0.006259 0.384742 1.127170 0.036 Uiso 1 1 calc R U . . .
H3C H -0.089833 0.350348 1.119049 0.036 Uiso 1 1 calc R U . . .
C4 C 0.11950(7) 0.37964(5) 0.91329(12) 0.01633(17) Uani 1 1 d . . . . .
C5 C 0.08799(8) 0.42633(5) 0.82312(13) 0.01927(19) Uani 1 1 d . . . . .
C6 C 0.12724(9) 0.48591(6) 0.83307(16) 0.0245(2) Uani 1 1 d . . . . .
H6 H 0.107285 0.518185 0.772740 0.029 Uiso 1 1 calc R U . . .
C7 C 0.19433(10) 0.49878(6) 0.92865(17) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.218564 0.539844 0.935634 0.033 Uiso 1 1 calc R U . . .
C8 C 0.22601(10) 0.45184(6) 1.01388(17) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.272827 0.460797 1.078271 0.032 Uiso 1 1 calc R U . . .
C9 C 0.19036(9) 0.39132(6) 1.00702(14) 0.0222(2) Uani 1 1 d . . . . .
C10 C 0.01470(9) 0.41476(6) 0.71659(14) 0.0227(2) Uani 1 1 d . . . . .
H10 H -0.009823 0.371659 0.731542 0.027 Uiso 1 1 calc R U . . .
C11 C -0.06408(11) 0.46145(8) 0.72999(18) 0.0338(3) Uani 1 1 d . . . . .
H11A H -0.042753 0.503591 0.706776 0.051 Uiso 1 1 calc R U . . .
H11B H -0.086858 0.461054 0.825185 0.051 Uiso 1 1 calc R U . . .
H11C H -0.112817 0.449439 0.666548 0.051 Uiso 1 1 calc R U . . .
C12 C 0.05542(12) 0.41757(8) 0.57073(15) 0.0309(3) Uani 1 1 d . . . . .
H12A H 0.008230 0.408491 0.502363 0.046 Uiso 1 1 calc R U . . .
H12B H 0.103981 0.386530 0.562698 0.046 Uiso 1 1 calc R U . . .
H12C H 0.080049 0.459478 0.553964 0.046 Uiso 1 1 calc R U . . .
C13 C 0.22850(12) 0.34077(7) 1.10022(18) 0.0328(3) Uani 1 1 d . . . . .
H13 H 0.206596 0.299546 1.064415 0.039 Uiso 1 1 calc R U . . .
C14 C 0.19471(17) 0.34740(11) 1.2487(2) 0.0505(5) Uani 1 1 d . . . . .
H14A H 0.211128 0.388823 1.284328 0.076 Uiso 1 1 calc R U . . .
H14B H 0.222585 0.315018 1.306518 0.076 Uiso 1 1 calc R U . . .
H14C H 0.128746 0.342626 1.250664 0.076 Uiso 1 1 calc R U . . .
C15 C 0.33259(13) 0.33989(9) 1.0951(2) 0.0451(5) Uani 1 1 d . . . . .
H15A H 0.352631 0.335474 0.999006 0.068 Uiso 1 1 calc R U . . .
H15B H 0.355242 0.304558 1.149719 0.068 Uiso 1 1 calc R U . . .
H15C H 0.356206 0.379097 1.133450 0.068 Uiso 1 1 calc R U . . .
C16 C 0.25355(12) 0.250000 0.7595(2) 0.0231(3) Uani 1 2 d S T P . .
H16 H 0.287117 0.250000 0.849301 0.028 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9283(9) 7_565 ?
Ga1 N1 1.9283(9) . ?
Ga1 C16 2.0172(19) . ?
Ga1 Cl1 2.1933(5) . ?
Cl2 C16 1.7731(12) . ?
N1 C1 1.3371(14) . ?
N1 C4 1.4468(14) . ?
C1 C2 1.4023(13) . ?
C1 C3 1.5055(16) . ?
C4 C5 1.4042(16) . ?
C4 C9 1.4068(17) . ?
C5 C6 1.4021(17) . ?
C5 C10 1.5146(19) . ?
C6 C7 1.383(2) . ?
C7 C8 1.380(2) . ?
C8 C9 1.3976(17) . ?
C9 C13 1.515(2) . ?
C10 C12 1.5343(19) . ?
C10 C11 1.538(2) . ?
C13 C14 1.527(3) . ?
C13 C15 1.539(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N1 98.28(6) 7_565 . ?
N1 Ga1 C16 115.04(4) 7_565 . ?
N1 Ga1 C16 115.04(4) . . ?
N1 Ga1 Cl1 108.56(3) 7_565 . ?
N1 Ga1 Cl1 108.56(3) . . ?
C16 Ga1 Cl1 110.58(6) . . ?
C1 N1 C4 118.09(9) . . ?
C1 N1 Ga1 118.69(7) . . ?
C4 N1 Ga1 123.21(7) . . ?
N1 C1 C2 123.85(10) . . ?
N1 C1 C3 119.25(10) . . ?
C2 C1 C3 116.89(11) . . ?
C1 C2 C1 128.32(14) . 7_565 ?
C5 C4 C9 121.37(10) . . ?
C5 C4 N1 120.52(10) . . ?
C9 C4 N1 118.09(10) . . ?
C6 C5 C4 117.73(12) . . ?
C6 C5 C10 119.37(11) . . ?
C4 C5 C10 122.90(10) . . ?
C7 C6 C5 121.51(12) . . ?
C8 C7 C6 119.85(12) . . ?
C7 C8 C9 121.08(13) . . ?
C8 C9 C4 118.36(12) . . ?
C8 C9 C13 119.41(12) . . ?
C4 C9 C13 122.22(11) . . ?
C5 C10 C12 109.78(11) . . ?
C5 C10 C11 112.19(12) . . ?
C12 C10 C11 110.40(11) . . ?
C9 C13 C14 111.81(15) . . ?
C9 C13 C15 111.17(15) . . ?
C14 C13 C15 110.97(15) . . ?
Cl2 C16 Cl2 112.20(12) . 7_565 ?
Cl2 C16 Ga1 109.57(7) . . ?
Cl2 C16 Ga1 109.57(7) 7_565 . ?

_refine_diff_density_max         1.732
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.090


####################################################################### 
# 
# 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_053m

_database_code_depnum_ccdc_archive 'CCDC 2127290'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-01-12 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            'C64 H89 Cl3 Ga2 N4 Si'
_chemical_formula_weight         1188.27

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.931(2)
_cell_length_b                   24.762(4)
_cell_length_c                   18.434(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.860(7)
_cell_angle_gamma                90
_cell_volume                     6350.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9496
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      32.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_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            239951
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         33.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24298
_reflns_number_gt                18095
_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. SiH hydrogen atoms were refined freely.
 Disorder:
 The central SiHCl unit is disordered over two postions. The
 SiH bond lengths were restrained to be equal (SADI).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+3.8353P] 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         24298
_refine_ls_number_parameters     714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_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 0.21965(2) 0.65725(2) 0.38047(2) 0.01604(4) Uani 1 1 d . . . . .
Ga2 Ga 0.27455(2) 0.51423(2) 0.26369(2) 0.01536(4) Uani 1 1 d . . . . .
Cl3 Cl 0.16126(8) 0.63590(4) 0.18577(5) 0.0414(3) Uani 0.4909(16) 1 d . . P A 1
Si1 Si 0.25737(10) 0.60907(5) 0.26909(8) 0.0189(2) Uani 0.4909(16) 1 d D . P A
1
H1 H 0.345(2) 0.6288(16) 0.245(2) 0.033(11) Uiso 0.4909(16) 1 d D . P A 1
Cl3' Cl 0.29871(9) 0.65262(3) 0.19701(5) 0.0429(3) Uani 0.5091(16) 1 d . . P A
2
Si1' Si 0.22037(10) 0.60802(5) 0.27004(7) 0.0181(2) Uani 0.5091(16) 1 d D . P A
2
H1' H 0.124(2) 0.6097(16) 0.241(2) 0.034(11) Uiso 0.5091(16) 1 d D . P A 2
Cl1 Cl 0.14690(3) 0.60959(2) 0.46316(2) 0.03011(8) Uani 1 1 d . . . . .
Cl2 Cl 0.36724(3) 0.49266(2) 0.36064(2) 0.02593(7) Uani 1 1 d . . . . .
N1 N 0.13932(8) 0.72182(5) 0.37075(7) 0.0185(2) Uani 1 1 d . . . . .
N2 N 0.32522(8) 0.69146(5) 0.43731(7) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.34797(8) 0.49051(5) 0.18185(6) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.17899(9) 0.45659(5) 0.25610(7) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.13941(11) 0.75537(6) 0.42752(9) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.21349(11) 0.75690(6) 0.48170(9) 0.0250(3) Uani 1 1 d . . . . .
H2 H 0.201017 0.777594 0.523597 0.030 Uiso 1 1 calc R U . . .
C3 C 0.30405(10) 0.73169(6) 0.48201(8) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.05628(13) 0.79404(7) 0.43486(12) 0.0375(4) Uani 1 1 d . . . . .
H4A H 0.034557 0.807261 0.386684 0.056 Uiso 1 1 calc R U . . .
H4B H 0.077200 0.824622 0.465474 0.056 Uiso 1 1 calc R U . . .
H4C H 0.003274 0.775281 0.457157 0.056 Uiso 1 1 calc R U . . .
C5 C 0.38109(12) 0.75315(7) 0.53497(9) 0.0272(3) Uani 1 1 d . . . . .
H5A H 0.439186 0.761121 0.509070 0.041 Uiso 1 1 calc R U . . .
H5B H 0.395872 0.726011 0.572580 0.041 Uiso 1 1 calc R U . . .
H5C H 0.358191 0.786233 0.557608 0.041 Uiso 1 1 calc R U . . .
C6 C 0.07584(10) 0.73031(5) 0.30719(8) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.10862(11) 0.76251(6) 0.25038(9) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.05174(12) 0.76616(7) 0.18593(10) 0.0302(3) Uani 1 1 d . . . . .
H8 H 0.072705 0.787956 0.147376 0.036 Uiso 1 1 calc R U . . .
C9 C -0.03445(13) 0.73867(7) 0.17720(10) 0.0315(3) Uani 1 1 d . . . . .
H9 H -0.071259 0.740558 0.132480 0.038 Uiso 1 1 calc R U . . .
C10 C -0.06655(11) 0.70840(7) 0.23416(9) 0.0281(3) Uani 1 1 d . . . . .
H10 H -0.126229 0.689973 0.228206 0.034 Uiso 1 1 calc R U . . .
C11 C -0.01351(10) 0.70422(6) 0.30021(8) 0.0218(3) Uani 1 1 d . . . . .
C12 C 0.20262(12) 0.79324(7) 0.25816(10) 0.0301(3) Uani 1 1 d . . . . .
H12 H 0.243370 0.775061 0.297123 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25715(17) 0.79172(14) 0.18965(14) 0.0678(8) Uani 1 1 d . . . . .
H13A H 0.262515 0.754274 0.173140 0.102 Uiso 1 1 calc R U . . .
H13B H 0.321574 0.806784 0.199336 0.102 Uiso 1 1 calc R U . . .
H13C H 0.222840 0.813129 0.151901 0.102 Uiso 1 1 calc R U . . .
C14 C 0.1863(2) 0.85104(10) 0.2826(2) 0.0832(11) Uani 1 1 d . . . . .
H14A H 0.248261 0.869643 0.288796 0.125 Uiso 1 1 calc R U . . .
H14B H 0.154553 0.850848 0.328817 0.125 Uiso 1 1 calc R U . . .
H14C H 0.145589 0.869880 0.245790 0.125 Uiso 1 1 calc R U . . .
C15 C -0.05674(11) 0.67361(7) 0.36172(10) 0.0289(3) Uani 1 1 d . . . . .
H15 H -0.011379 0.676127 0.405378 0.035 Uiso 1 1 calc R U . . .
C16 C -0.07200(17) 0.61424(8) 0.34363(12) 0.0462(5) Uani 1 1 d . . . . .
H16A H -0.118439 0.610862 0.302166 0.069 Uiso 1 1 calc R U . . .
H16B H -0.096654 0.595567 0.385719 0.069 Uiso 1 1 calc R U . . .
H16C H -0.010733 0.598016 0.331336 0.069 Uiso 1 1 calc R U . . .
C17 C -0.15250(13) 0.70060(11) 0.38028(12) 0.0485(6) Uani 1 1 d . . . . .
H17A H -0.198904 0.697215 0.338790 0.073 Uiso 1 1 calc R U . . .
H17B H -0.141329 0.738899 0.391092 0.073 Uiso 1 1 calc R U . . .
H17C H -0.177998 0.682788 0.422719 0.073 Uiso 1 1 calc R U . . .
C18 C 0.42303(10) 0.67087(6) 0.43778(8) 0.0184(2) Uani 1 1 d . . . . .
C19 C 0.48186(10) 0.68773(6) 0.38186(8) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.57563(11) 0.66762(7) 0.38197(9) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.616947 0.679116 0.345510 0.031 Uiso 1 1 calc R U . . .
C21 C 0.60941(11) 0.63115(7) 0.43442(9) 0.0278(3) Uani 1 1 d . . . . .
H21 H 0.673121 0.617604 0.433306 0.033 Uiso 1 1 calc R U . . .
C22 C 0.55063(11) 0.61457(6) 0.48811(9) 0.0248(3) Uani 1 1 d . . . . .
H22 H 0.574383 0.589353 0.523471 0.030 Uiso 1 1 calc R U . . .
C23 C 0.45655(10) 0.63412(6) 0.49165(8) 0.0200(3) Uani 1 1 d . . . . .
C24 C 0.44654(11) 0.72769(6) 0.32353(9) 0.0254(3) Uani 1 1 d . . . . .
H24 H 0.377295 0.719495 0.311415 0.030 Uiso 1 1 calc R U . . .
C25 C 0.45225(16) 0.78588(7) 0.35147(12) 0.0423(5) Uani 1 1 d . . . . .
H25A H 0.432643 0.810711 0.312064 0.063 Uiso 1 1 calc R U . . .
H25B H 0.518406 0.793982 0.368605 0.063 Uiso 1 1 calc R U . . .
H25C H 0.409349 0.790201 0.391614 0.063 Uiso 1 1 calc R U . . .
C26 C 0.50008(14) 0.72264(9) 0.25328(11) 0.0418(5) Uani 1 1 d . . . . .
H26A H 0.502713 0.684588 0.238915 0.063 Uiso 1 1 calc R U . . .
H26B H 0.565557 0.736638 0.261245 0.063 Uiso 1 1 calc R U . . .
H26C H 0.466215 0.743474 0.214714 0.063 Uiso 1 1 calc R U . . .
C27 C 0.39637(11) 0.61430(6) 0.55270(8) 0.0232(3) Uani 1 1 d . . . . .
H27 H 0.335600 0.635825 0.551982 0.028 Uiso 1 1 calc R U . . .
C28 C 0.44949(13) 0.62177(7) 0.62734(9) 0.0314(4) Uani 1 1 d . . . . .
H28A H 0.506527 0.598558 0.630435 0.047 Uiso 1 1 calc R U . . .
H28B H 0.406643 0.611926 0.665796 0.047 Uiso 1 1 calc R U . . .
H28C H 0.469100 0.659587 0.633284 0.047 Uiso 1 1 calc R U . . .
C29 C 0.37022(13) 0.55471(7) 0.54197(10) 0.0295(3) Uani 1 1 d . . . . .
H29A H 0.337199 0.549814 0.494230 0.044 Uiso 1 1 calc R U . . .
H29B H 0.327806 0.543318 0.579960 0.044 Uiso 1 1 calc R U . . .
H29C H 0.428915 0.532834 0.544854 0.044 Uiso 1 1 calc R U . . .
C30 C 0.35234(11) 0.43794(6) 0.16710(8) 0.0212(3) Uani 1 1 d . . . . .
C31 C 0.28940(12) 0.39980(6) 0.19429(9) 0.0241(3) Uani 1 1 d . . . . .
H31 H 0.306588 0.363052 0.187796 0.029 Uiso 1 1 calc R U . . .
C32 C 0.20427(11) 0.40876(6) 0.22986(8) 0.0222(3) Uani 1 1 d . . . . .
C33 C 0.42739(13) 0.41707(7) 0.11797(10) 0.0301(3) Uani 1 1 d . . . . .
H33A H 0.403796 0.384102 0.093661 0.045 Uiso 1 1 calc R U . . .
H33B H 0.486620 0.409025 0.146865 0.045 Uiso 1 1 calc R U . . .
H33C H 0.440509 0.444509 0.081458 0.045 Uiso 1 1 calc R U . . .
C34 C 0.13890(14) 0.36038(7) 0.23675(10) 0.0335(4) Uani 1 1 d . . . . .
H34A H 0.071745 0.372303 0.233724 0.050 Uiso 1 1 calc R U . . .
H34B H 0.152971 0.342674 0.283630 0.050 Uiso 1 1 calc R U . . .
H34C H 0.149683 0.334842 0.197366 0.050 Uiso 1 1 calc R U . . .
C35 C 0.40459(10) 0.52826(5) 0.14209(8) 0.0186(3) Uani 1 1 d . . . . .
C36 C 0.36030(11) 0.55400(6) 0.08093(8) 0.0213(3) Uani 1 1 d . . . . .
C37 C 0.41353(13) 0.59208(6) 0.04449(9) 0.0275(3) Uani 1 1 d . . . . .
H37 H 0.385201 0.609799 0.003026 0.033 Uiso 1 1 calc R U . . .
C38 C 0.50719(13) 0.60460(7) 0.06767(10) 0.0309(3) Uani 1 1 d . . . . .
H38 H 0.541928 0.631323 0.042910 0.037 Uiso 1 1 calc R U . . .
C39 C 0.54970(12) 0.57814(7) 0.12672(9) 0.0284(3) Uani 1 1 d . . . . .
H39 H 0.614182 0.586594 0.141725 0.034 Uiso 1 1 calc R U . . .
C40 C 0.50020(11) 0.53914(6) 0.16509(8) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.25850(12) 0.53977(7) 0.05374(9) 0.0275(3) Uani 1 1 d . . . . .
H41 H 0.222637 0.528560 0.096923 0.033 Uiso 1 1 calc R U . . .
C42 C 0.25814(19) 0.49211(10) 0.00221(15) 0.0573(6) Uani 1 1 d . . . . .
H42A H 0.191792 0.483411 -0.013773 0.086 Uiso 1 1 calc R U . . .
H42B H 0.287549 0.460828 0.027161 0.086 Uiso 1 1 calc R U . . .
H42C H 0.294855 0.501248 -0.040079 0.086 Uiso 1 1 calc R U . . .
C43 C 0.20418(17) 0.58682(9) 0.01838(14) 0.0534(6) Uani 1 1 d . . . . .
H43A H 0.232500 0.595840 -0.027691 0.080 Uiso 1 1 calc R U . . .
H43B H 0.208360 0.618192 0.050793 0.080 Uiso 1 1 calc R U . . .
H43C H 0.136606 0.576784 0.009230 0.080 Uiso 1 1 calc R U . . .
C44 C 0.55173(11) 0.51115(7) 0.22905(9) 0.0267(3) Uani 1 1 d . . . . .
H44 H 0.507593 0.483170 0.247895 0.032 Uiso 1 1 calc R U . . .
C45 C 0.64384(13) 0.48266(9) 0.20659(12) 0.0401(4) Uani 1 1 d . . . . .
H45A H 0.627766 0.456870 0.167520 0.060 Uiso 1 1 calc R U . . .
H45B H 0.673322 0.463402 0.248469 0.060 Uiso 1 1 calc R U . . .
H45C H 0.689088 0.509557 0.189469 0.060 Uiso 1 1 calc R U . . .
C46 C 0.57600(15) 0.55128(8) 0.29024(10) 0.0379(4) Uani 1 1 d . . . . .
H46A H 0.622102 0.577945 0.273739 0.057 Uiso 1 1 calc R U . . .
H46B H 0.604201 0.531912 0.332483 0.057 Uiso 1 1 calc R U . . .
H46C H 0.517246 0.569723 0.303716 0.057 Uiso 1 1 calc R U . . .
C47 C 0.08486(10) 0.46298(6) 0.28500(8) 0.0203(3) Uani 1 1 d . . . . .
C48 C 0.01096(11) 0.48613(6) 0.24004(9) 0.0247(3) Uani 1 1 d . . . . .
C49 C -0.08057(12) 0.48983(8) 0.26679(11) 0.0324(4) Uani 1 1 d . . . . .
H49 H -0.131588 0.504492 0.236846 0.039 Uiso 1 1 calc R U . . .
C50 C -0.09851(13) 0.47254(8) 0.33614(11) 0.0366(4) Uani 1 1 d . . . . .
H50 H -0.161429 0.475289 0.353433 0.044 Uiso 1 1 calc R U . . .
C51 C -0.02486(13) 0.45129(7) 0.38022(10) 0.0319(4) Uani 1 1 d . . . . .
H51 H -0.037691 0.440151 0.428094 0.038 Uiso 1 1 calc R U . . .
C52 C 0.06811(11) 0.44579(6) 0.35601(9) 0.0243(3) Uani 1 1 d . . . . .
C53 C 0.02935(12) 0.50503(7) 0.16369(9) 0.0300(3) Uani 1 1 d . . . . .
H53 H 0.097146 0.518356 0.164191 0.036 Uiso 1 1 calc R U . . .
C54 C -0.03554(15) 0.55177(9) 0.13788(11) 0.0423(5) Uani 1 1 d . . . . .
H54A H -0.015203 0.564895 0.090895 0.063 Uiso 1 1 calc R U . . .
H54B H -0.030741 0.581136 0.173516 0.063 Uiso 1 1 calc R U . . .
H54C H -0.102251 0.539227 0.132683 0.063 Uiso 1 1 calc R U . . .
C55 C 0.02101(18) 0.45821(10) 0.10933(11) 0.0475(5) Uani 1 1 d . . . . .
H55A H 0.032579 0.471622 0.060514 0.071 Uiso 1 1 calc R U . . .
H55B H -0.043610 0.442602 0.109703 0.071 Uiso 1 1 calc R U . . .
H55C H 0.068727 0.430476 0.123014 0.071 Uiso 1 1 calc R U . . .
C56 C 0.14600(12) 0.42208(6) 0.40700(9) 0.0265(3) Uani 1 1 d . . . . .
H56 H 0.205856 0.418366 0.379642 0.032 Uiso 1 1 calc R U . . .
C57 C 0.11826(16) 0.36577(7) 0.43438(11) 0.0389(4) Uani 1 1 d . . . . .
H57A H 0.096228 0.343314 0.393060 0.058 Uiso 1 1 calc R U . . .
H57B H 0.066551 0.369272 0.468225 0.058 Uiso 1 1 calc R U . . .
H57C H 0.174326 0.348872 0.459302 0.058 Uiso 1 1 calc R U . . .
C58 C 0.16761(14) 0.45983(7) 0.47152(10) 0.0327(4) Uani 1 1 d . . . . .
H58A H 0.184479 0.495699 0.453648 0.049 Uiso 1 1 calc R U . . .
H58B H 0.221467 0.445339 0.501746 0.049 Uiso 1 1 calc R U . . .
H58C H 0.110703 0.462623 0.500485 0.049 Uiso 1 1 calc R U . . .
C1_1 C 0.33887(17) 0.23366(11) 0.40219(16) 0.0572(6) Uani 1 1 d . . . . .
H1_1 H 0.372626 0.257433 0.372045 0.069 Uiso 1 1 calc R U . . .
C2_1 C 0.28938(15) 0.19181(11) 0.37215(13) 0.0514(6) Uani 1 1 d . . . . .
H2_1 H 0.290632 0.186110 0.321240 0.062 Uiso 1 1 calc R U . . .
C3_1 C 0.23825(16) 0.15786(10) 0.41225(19) 0.0617(8) Uani 1 1 d . . . . .
H3_1 H 0.202615 0.128941 0.390329 0.074 Uiso 1 1 calc R U . . .
C4_1 C 0.2394(2) 0.16688(14) 0.4897(2) 0.0802(11) Uani 1 1 d . . . . .
H4_1 H 0.204663 0.144073 0.520493 0.096 Uiso 1 1 calc R U . . .
C5_1 C 0.29376(19) 0.21069(13) 0.51785(14) 0.0609(7) Uani 1 1 d . . . . .
H5_1 H 0.296645 0.217770 0.568564 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.34100(19) 0.24208(11) 0.47346(16) 0.0595(7) Uani 1 1 d . . . . .
H6_1 H 0.377472 0.271475 0.493228 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9548(12) . ?
Ga1 N2 1.9556(12) . ?
Ga1 Cl1 2.2131(4) . ?
Ga1 Si1' 2.3731(14) . ?
Ga1 Si1 2.4540(14) . ?
Ga2 N4 1.9519(12) . ?
Ga2 N3 1.9546(12) . ?
Ga2 Cl2 2.2173(5) . ?
Ga2 Si1 2.3632(14) . ?
Ga2 Si1' 2.4467(13) . ?
Cl3 Si1 2.0948(17) . ?
Cl3' Si1' 2.0903(16) . ?
N1 C1 1.3361(19) . ?
N1 C6 1.4474(19) . ?
N2 C3 1.3350(18) . ?
N2 C18 1.4546(18) . ?
N3 C30 1.3319(18) . ?
N3 C35 1.4460(18) . ?
N4 C32 1.3335(19) . ?
N4 C47 1.4485(19) . ?
C1 C2 1.400(2) . ?
C1 C4 1.514(2) . ?
C2 C3 1.407(2) . ?
C3 C5 1.511(2) . ?
C6 C11 1.403(2) . ?
C6 C7 1.410(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.515(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.396(2) . ?
C11 C15 1.514(2) . ?
C12 C13 1.506(3) . ?
C12 C14 1.521(3) . ?
C15 C16 1.520(3) . ?
C15 C17 1.546(3) . ?
C18 C23 1.409(2) . ?
C18 C19 1.412(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.525(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.402(2) . ?
C23 C27 1.518(2) . ?
C24 C25 1.531(3) . ?
C24 C26 1.532(2) . ?
C27 C29 1.530(2) . ?
C27 C28 1.541(2) . ?
C30 C31 1.399(2) . ?
C30 C33 1.508(2) . ?
C31 C32 1.401(2) . ?
C32 C34 1.514(2) . ?
C35 C40 1.403(2) . ?
C35 C36 1.410(2) . ?
C36 C37 1.393(2) . ?
C36 C41 1.522(2) . ?
C37 C38 1.388(3) . ?
C38 C39 1.379(3) . ?
C39 C40 1.399(2) . ?
C40 C44 1.517(2) . ?
C41 C42 1.515(3) . ?
C41 C43 1.518(3) . ?
C44 C46 1.528(3) . ?
C44 C45 1.539(2) . ?
C47 C52 1.407(2) . ?
C47 C48 1.411(2) . ?
C48 C49 1.393(2) . ?
C48 C53 1.517(2) . ?
C49 C50 1.383(3) . ?
C50 C51 1.381(3) . ?
C51 C52 1.397(2) . ?
C52 C56 1.518(2) . ?
C53 C54 1.530(3) . ?
C53 C55 1.533(3) . ?
C56 C58 1.531(2) . ?
C56 C57 1.539(2) . ?
C1_1 C6_1 1.329(4) . ?
C1_1 C2_1 1.348(3) . ?
C2_1 C3_1 1.347(4) . ?
C3_1 C4_1 1.444(5) . ?
C4_1 C5_1 1.408(5) . ?
C5_1 C6_1 1.327(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 96.11(5) . . ?
N1 Ga1 Cl1 102.68(4) . . ?
N2 Ga1 Cl1 102.71(4) . . ?
N1 Ga1 Si1' 111.62(5) . . ?
N2 Ga1 Si1' 130.31(5) . . ?
Cl1 Ga1 Si1' 109.79(4) . . ?
N1 Ga1 Si1 117.81(5) . . ?
N2 Ga1 Si1 118.18(5) . . ?
Cl1 Ga1 Si1 116.20(4) . . ?
N4 Ga2 N3 96.10(5) . . ?
N4 Ga2 Cl2 104.44(4) . . ?
N3 Ga2 Cl2 104.10(4) . . ?
N4 Ga2 Si1 131.26(5) . . ?
N3 Ga2 Si1 112.90(5) . . ?
Cl2 Ga2 Si1 105.15(4) . . ?
N4 Ga2 Si1' 119.12(5) . . ?
N3 Ga2 Si1' 119.78(5) . . ?
Cl2 Ga2 Si1' 111.02(3) . . ?
Cl3 Si1 Ga2 110.28(7) . . ?
Cl3 Si1 Ga1 107.67(6) . . ?
Ga2 Si1 Ga1 123.01(6) . . ?
Cl3' Si1' Ga1 107.80(6) . . ?
Cl3' Si1' Ga2 107.37(6) . . ?
Ga1 Si1' Ga2 122.90(6) . . ?
C1 N1 C6 121.36(12) . . ?
C1 N1 Ga1 117.29(10) . . ?
C6 N1 Ga1 121.12(9) . . ?
C3 N2 C18 119.58(12) . . ?
C3 N2 Ga1 118.07(10) . . ?
C18 N2 Ga1 122.04(9) . . ?
C30 N3 C35 119.78(12) . . ?
C30 N3 Ga2 118.83(10) . . ?
C35 N3 Ga2 121.11(9) . . ?
C32 N4 C47 119.39(12) . . ?
C32 N4 Ga2 118.94(10) . . ?
C47 N4 Ga2 121.37(9) . . ?
N1 C1 C2 123.19(13) . . ?
N1 C1 C4 119.50(14) . . ?
C2 C1 C4 117.32(14) . . ?
C1 C2 C3 128.27(14) . . ?
N2 C3 C2 123.65(13) . . ?
N2 C3 C5 119.31(13) . . ?
C2 C3 C5 117.02(13) . . ?
C11 C6 C7 120.73(13) . . ?
C11 C6 N1 120.73(13) . . ?
C7 C6 N1 118.41(13) . . ?
C8 C7 C6 118.49(14) . . ?
C8 C7 C12 119.91(14) . . ?
C6 C7 C12 121.60(14) . . ?
C9 C8 C7 121.29(15) . . ?
C10 C9 C8 119.37(16) . . ?
C9 C10 C11 121.70(15) . . ?
C10 C11 C6 118.33(14) . . ?
C10 C11 C15 118.52(14) . . ?
C6 C11 C15 123.11(14) . . ?
C13 C12 C7 112.20(17) . . ?
C13 C12 C14 111.1(2) . . ?
C7 C12 C14 111.06(16) . . ?
C11 C15 C16 112.12(16) . . ?
C11 C15 C17 109.23(14) . . ?
C16 C15 C17 110.72(17) . . ?
C23 C18 C19 121.44(13) . . ?
C23 C18 N2 120.53(13) . . ?
C19 C18 N2 118.02(12) . . ?
C20 C19 C18 118.04(14) . . ?
C20 C19 C24 120.06(14) . . ?
C18 C19 C24 121.89(13) . . ?
C21 C20 C19 121.14(15) . . ?
C22 C21 C20 120.08(14) . . ?
C21 C22 C23 121.38(14) . . ?
C22 C23 C18 117.90(14) . . ?
C22 C23 C27 118.36(13) . . ?
C18 C23 C27 123.74(13) . . ?
C19 C24 C25 111.36(14) . . ?
C19 C24 C26 112.93(14) . . ?
C25 C24 C26 109.99(16) . . ?
C23 C27 C29 110.65(13) . . ?
C23 C27 C28 111.40(14) . . ?
C29 C27 C28 109.38(13) . . ?
N3 C30 C31 123.43(13) . . ?
N3 C30 C33 119.85(13) . . ?
C31 C30 C33 116.71(13) . . ?
C30 C31 C32 128.41(14) . . ?
N4 C32 C31 123.74(13) . . ?
N4 C32 C34 120.10(14) . . ?
C31 C32 C34 116.15(13) . . ?
C40 C35 C36 121.70(13) . . ?
C40 C35 N3 120.29(13) . . ?
C36 C35 N3 118.00(13) . . ?
C37 C36 C35 117.99(14) . . ?
C37 C36 C41 120.52(14) . . ?
C35 C36 C41 121.47(13) . . ?
C38 C37 C36 121.19(15) . . ?
C39 C38 C37 119.81(15) . . ?
C38 C39 C40 121.61(16) . . ?
C39 C40 C35 117.65(14) . . ?
C39 C40 C44 118.83(14) . . ?
C35 C40 C44 123.52(13) . . ?
C42 C41 C43 110.04(17) . . ?
C42 C41 C36 111.15(16) . . ?
C43 C41 C36 113.58(15) . . ?
C40 C44 C46 110.80(14) . . ?
C40 C44 C45 111.65(14) . . ?
C46 C44 C45 109.87(15) . . ?
C52 C47 C48 121.30(14) . . ?
C52 C47 N4 120.29(13) . . ?
C48 C47 N4 118.40(13) . . ?
C49 C48 C47 118.21(15) . . ?
C49 C48 C53 120.54(15) . . ?
C47 C48 C53 121.22(14) . . ?
C50 C49 C48 121.19(16) . . ?
C51 C50 C49 119.92(16) . . ?
C50 C51 C52 121.49(16) . . ?
C51 C52 C47 117.84(15) . . ?
C51 C52 C56 119.03(15) . . ?
C47 C52 C56 123.13(14) . . ?
C48 C53 C54 113.41(16) . . ?
C48 C53 C55 111.25(16) . . ?
C54 C53 C55 110.15(15) . . ?
C52 C56 C58 110.59(14) . . ?
C52 C56 C57 111.72(15) . . ?
C58 C56 C57 109.96(14) . . ?
C6_1 C1_1 C2_1 120.8(3) . . ?
C3_1 C2_1 C1_1 121.9(3) . . ?
C2_1 C3_1 C4_1 117.8(2) . . ?
C5_1 C4_1 C3_1 117.6(3) . . ?
C6_1 C5_1 C4_1 119.9(3) . . ?
C5_1 C6_1 C1_1 122.0(3) . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.071


