# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound_12
_database_code_depnum_ccdc_archive 'CCDC 1975614'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H21 Cl2 Ga N2'
_chemical_formula_sum            'C11 H21 Cl2 Ga N2'
_chemical_formula_weight         321.92

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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   14.0953(2)
_cell_length_b                   9.46110(10)
_cell_length_c                   11.53480(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.6090(10)
_cell_angle_gamma                90
_cell_volume                     1481.52(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    13423
_cell_measurement_theta_min      5.6980
_cell_measurement_theta_max      76.3640

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    5.675
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14130
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.700
_diffrn_reflns_theta_max         70.015
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2526
_reflns_number_gt                2519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+1.0524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2526
_refine_ls_number_parameters     156
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.48753(4) 0.22209(5) 0.47085(4) 0.02183(18) Uani 1 1 d . . . . .
Cl2 Cl 0.63691(9) 0.17025(12) 0.45510(9) 0.0276(3) Uani 1 1 d . . . . .
Cl3 Cl 0.48067(9) 0.13872(12) 0.64774(11) 0.0318(3) Uani 1 1 d . . . . .
H3 H 0.408(6) 0.150(9) 0.374(7) 0.05(2) Uiso 1 1 d . . . . .
N4 N 0.5545(3) 0.5128(4) 0.5652(3) 0.0164(7) Uani 1 1 d . . . . .
N7 N 0.4161(3) 0.5289(4) 0.4289(3) 0.0162(7) Uani 1 1 d . . . . .
C8 C 0.4842(3) 0.4341(4) 0.4891(3) 0.0167(8) Uani 1 1 d . . . . .
C6 C 0.4449(3) 0.6654(4) 0.4661(4) 0.0187(9) Uani 1 1 d . . . . .
C5 C 0.5323(3) 0.6555(4) 0.5519(4) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.3245(3) 0.4954(5) 0.3330(4) 0.0233(9) Uani 1 1 d . . . . .
H12 H 0.2859 0.5829 0.3169 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6401(3) 0.4471(4) 0.6539(4) 0.0188(8) Uani 1 1 d . . . . .
H9 H 0.6346 0.3449 0.6403 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5955(4) 0.7735(5) 0.6171(5) 0.0260(10) Uani 1 1 d . . . . .
H16A H 0.6162 0.7526 0.7016 0.039 Uiso 1 1 calc R U . . .
H16B H 0.5584 0.8599 0.6045 0.039 Uiso 1 1 calc R U . . .
H16C H 0.6523 0.7837 0.5868 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3861(4) 0.7938(5) 0.4172(5) 0.0244(10) Uani 1 1 d . . . . .
H15A H 0.3845 0.8055 0.3340 0.037 Uiso 1 1 calc R U . . .
H15B H 0.4159 0.8754 0.4619 0.037 Uiso 1 1 calc R U . . .
H15C H 0.3202 0.7830 0.4242 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6346(4) 0.4720(5) 0.7823(4) 0.0251(9) Uani 1 1 d . . . . .
H11A H 0.6379 0.5716 0.7989 0.038 Uiso 1 1 calc R U . . .
H11B H 0.6888 0.4253 0.8374 0.038 Uiso 1 1 calc R U . . .
H11C H 0.5738 0.4348 0.7916 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3492(4) 0.4560(7) 0.2172(5) 0.0374(12) Uani 1 1 d . . . . .
H14A H 0.3862 0.5309 0.1941 0.056 Uiso 1 1 calc R U . . .
H14B H 0.2893 0.4412 0.1548 0.056 Uiso 1 1 calc R U . . .
H14C H 0.3875 0.3707 0.2292 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2612(4) 0.3867(5) 0.3745(5) 0.0288(10) Uani 1 1 d . . . . .
H13A H 0.2926 0.2959 0.3812 0.043 Uiso 1 1 calc R U . . .
H13B H 0.1978 0.3815 0.3170 0.043 Uiso 1 1 calc R U . . .
H13C H 0.2532 0.4141 0.4514 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7379(3) 0.4922(6) 0.6325(4) 0.0273(10) Uani 1 1 d . . . . .
H10A H 0.7359 0.4768 0.5496 0.041 Uiso 1 1 calc R U . . .
H10B H 0.7903 0.4374 0.6829 0.041 Uiso 1 1 calc R U . . .
H10C H 0.7490 0.5906 0.6515 0.041 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 C8 2.019(4) . ?
Ga1 Cl3 2.2138(13) . ?
Ga1 Cl2 2.2165(13) . ?
Ga1 H3 1.51(8) . ?
N4 C8 1.355(6) . ?
N4 C5 1.386(5) . ?
N4 C9 1.491(5) . ?
N7 C8 1.360(6) . ?
N7 C6 1.386(5) . ?
N7 C12 1.491(5) . ?
C6 C5 1.360(7) . ?
C6 C15 1.493(6) . ?
C5 C16 1.498(6) . ?
C12 C14 1.515(8) . ?
C12 C13 1.521(7) . ?
C12 H12 0.9800 . ?
C9 C11 1.521(6) . ?
C9 C10 1.525(7) . ?
C9 H9 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C8 Ga1 Cl3 104.46(11) . . ?
C8 Ga1 Cl2 106.11(14) . . ?
Cl3 Ga1 Cl2 105.95(5) . . ?
C8 Ga1 H3 120(3) . . ?
Cl3 Ga1 H3 108(3) . . ?
Cl2 Ga1 H3 112(3) . . ?
C8 N4 C5 111.1(4) . . ?
C8 N4 C9 122.1(3) . . ?
C5 N4 C9 126.8(3) . . ?
C8 N7 C6 110.4(3) . . ?
C8 N7 C12 126.2(4) . . ?
C6 N7 C12 123.4(4) . . ?
N4 C8 N7 105.1(3) . . ?
N4 C8 Ga1 125.5(3) . . ?
N7 C8 Ga1 129.4(3) . . ?
C5 C6 N7 107.1(4) . . ?
C5 C6 C15 129.2(4) . . ?
N7 C6 C15 123.7(4) . . ?
C6 C5 N4 106.3(4) . . ?
C6 C5 C16 127.9(4) . . ?
N4 C5 C16 125.8(4) . . ?
N7 C12 C14 110.4(4) . . ?
N7 C12 C13 112.0(4) . . ?
C14 C12 C13 113.8(4) . . ?
N7 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
C13 C12 H12 106.7 . . ?
N4 C9 C11 111.1(4) . . ?
N4 C9 C10 111.8(4) . . ?
C11 C9 C10 113.5(4) . . ?
N4 C9 H9 106.6 . . ?
C11 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N4 C8 N7 -1.1(4) . . . . ?
C9 N4 C8 N7 176.0(4) . . . . ?
C5 N4 C8 Ga1 177.2(3) . . . . ?
C9 N4 C8 Ga1 -5.7(6) . . . . ?
C6 N7 C8 N4 1.0(4) . . . . ?
C12 N7 C8 N4 179.0(4) . . . . ?
C6 N7 C8 Ga1 -177.3(3) . . . . ?
C12 N7 C8 Ga1 0.7(6) . . . . ?
C8 N7 C6 C5 -0.5(5) . . . . ?
C12 N7 C6 C5 -178.6(4) . . . . ?
C8 N7 C6 C15 180.0(4) . . . . ?
C12 N7 C6 C15 1.9(6) . . . . ?
N7 C6 C5 N4 -0.2(5) . . . . ?
C15 C6 C5 N4 179.3(4) . . . . ?
N7 C6 C5 C16 177.6(4) . . . . ?
C15 C6 C5 C16 -2.9(8) . . . . ?
C8 N4 C5 C6 0.8(5) . . . . ?
C9 N4 C5 C6 -176.1(4) . . . . ?
C8 N4 C5 C16 -177.1(4) . . . . ?
C9 N4 C5 C16 6.0(7) . . . . ?
C8 N7 C12 C14 -73.4(6) . . . . ?
C6 N7 C12 C14 104.3(5) . . . . ?
C8 N7 C12 C13 54.5(6) . . . . ?
C6 N7 C12 C13 -127.8(4) . . . . ?
C8 N4 C9 C11 -112.6(4) . . . . ?
C5 N4 C9 C11 64.0(5) . . . . ?
C8 N4 C9 C10 119.4(4) . . . . ?
C5 N4 C9 C10 -64.0(5) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 1975620'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H32.50 Ga0.50 N'
_chemical_formula_sum            'C20 H32.50 Ga0.50 N'
_chemical_formula_weight         321.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.56810(10)
_cell_length_b                   12.39160(10)
_cell_length_c                   23.3708(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3639.74(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39703
_cell_measurement_theta_min      3.8030
_cell_measurement_theta_max      76.9490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            70565
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_max         77.456
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3861
_reflns_number_gt                3656
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.0731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     225
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.500000 0.33801(2) 0.750000 0.01689(11) Uani 0.9553(11) 2 d DS TU P A 1
H1A H 0.500000 0.225(2) 0.750000 0.025(7) Uiso 0.9553(11) 2 d DS . P A 1
C1 C 0.61176(11) 0.40694(11) 0.70056(6) 0.0170(3) Uani 0.9553(11) 1 d . U P A 1
H21 H 0.6057(13) 0.4853(14) 0.7041(7) 0.016(4) Uiso 0.9553(11) 1 d . . P A 1
Ga11 Ga 0.500000 0.4079(6) 0.750000 0.0186(13) Uani 0.0447(11) 2 d DS TU P A 2
H1B H 0.500000 0.521(3) 0.750000 0.022 Uiso 0.0447(11) 2 d DS U P A 2
C11 C 0.604(2) 0.342(3) 0.7017(13) 0.0185(17) Uani 0.0447(11) 1 d . U P A 2
H12B H 0.597183 0.261422 0.705575 0.022 Uiso 0.0447(11) 1 calc R U P A 2
N8 N 0.59800(9) 0.36922(9) 0.64134(5) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.49381(10) 0.37326(11) 0.61591(6) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.44219(11) 0.27509(11) 0.60138(5) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.43927(10) 0.47235(10) 0.60704(5) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.33879(11) 0.27833(11) 0.57916(6) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.304374 0.212607 0.569394 0.027 Uiso 1 1 calc R U . . .
C9 C 0.69887(10) 0.38124(11) 0.60761(6) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.33616(11) 0.47030(11) 0.58489(6) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.299696 0.536566 0.579138 0.025 Uiso 1 1 calc R U . . .
C19 C 0.48398(13) 0.65898(12) 0.56918(8) 0.0272(3) Uani 1 1 d . . . . .
H19A H 0.519611 0.624174 0.536770 0.041 Uiso 1 1 calc R U . . .
H19B H 0.521038 0.726178 0.578761 0.041 Uiso 1 1 calc R U . . .
H19C H 0.410071 0.675092 0.558906 0.041 Uiso 1 1 calc R U . . .
C17 C 0.48589(11) 0.58308(11) 0.62099(6) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.561784 0.572690 0.632601 0.024 Uiso 1 1 calc R U . . .
C13 C 0.72719(12) 0.27721(12) 0.57597(7) 0.0264(3) Uani 1 1 d . . . . .
H13A H 0.733131 0.217851 0.603491 0.040 Uiso 1 1 calc R U . . .
H13B H 0.795222 0.286533 0.556079 0.040 Uiso 1 1 calc R U . . .
H13C H 0.671392 0.260543 0.548045 0.040 Uiso 1 1 calc R U . . .
C10 C 0.77972(11) 0.40758(12) 0.65528(6) 0.0230(3) Uani 1 1 d . . . . .
H10A H 0.796722 0.485587 0.655105 0.028 Uiso 1 1 calc R U . . .
H10B H 0.846405 0.366614 0.649218 0.028 Uiso 1 1 calc R U . . .
C5 C 0.28547(11) 0.37477(12) 0.57107(6) 0.0236(3) Uani 1 1 d . . . . .
H5 H 0.215096 0.375356 0.556245 0.028 Uiso 1 1 calc R U . . .
C15 C 0.69599(12) 0.47074(12) 0.56248(6) 0.0253(3) Uani 1 1 d . . . . .
H15A H 0.635496 0.459007 0.536766 0.038 Uiso 1 1 calc R U . . .
H15B H 0.762220 0.469650 0.540359 0.038 Uiso 1 1 calc R U . . .
H15C H 0.688405 0.540868 0.581437 0.038 Uiso 1 1 calc R U . . .
C23 C 0.72844(11) 0.37541(11) 0.71287(6) 0.0200(3) Uani 1 1 d . . . . .
C20 C 0.49360(10) 0.16462(11) 0.60754(7) 0.0208(3) Uani 1 1 d . . . . .
H20 H 0.566357 0.174804 0.624008 0.025 Uiso 1 1 calc R U . . .
C16 C 0.74202(12) 0.25483(13) 0.72501(6) 0.0268(3) Uani 1 1 d . . . . .
H16A H 0.718779 0.239156 0.764163 0.040 Uiso 1 1 calc R U . . .
H16B H 0.817072 0.234983 0.720689 0.040 Uiso 1 1 calc R U . . .
H16C H 0.698913 0.213150 0.697946 0.040 Uiso 1 1 calc R U . . .
C18 C 0.42667(13) 0.63539(12) 0.67143(7) 0.0275(3) Uani 1 1 d . . . . .
H18A H 0.352450 0.648532 0.660622 0.041 Uiso 1 1 calc R U . . .
H18B H 0.460843 0.704014 0.681255 0.041 Uiso 1 1 calc R U . . .
H18C H 0.428960 0.586959 0.704556 0.041 Uiso 1 1 calc R U . . .
C22 C 0.43141(12) 0.08906(12) 0.64714(7) 0.0281(3) Uani 1 1 d . . . . .
H22A H 0.425051 0.122078 0.685092 0.042 Uiso 1 1 calc R U . . .
H22B H 0.469095 0.020098 0.650390 0.042 Uiso 1 1 calc R U . . .
H22C H 0.360266 0.076643 0.631288 0.042 Uiso 1 1 calc R U . . .
C21 C 0.50531(12) 0.10948(14) 0.54884(8) 0.0295(4) Uani 1 1 d . . . . .
H21A H 0.434657 0.092371 0.533591 0.044 Uiso 1 1 calc R U . . .
H21B H 0.546486 0.042807 0.553128 0.044 Uiso 1 1 calc R U . . .
H21C H 0.542244 0.158161 0.522423 0.044 Uiso 1 1 calc R U . . .
C14 C 0.77608(13) 0.44018(14) 0.76213(7) 0.0295(3) Uani 1 1 d . . . . .
H14A H 0.768007 0.517463 0.754346 0.044 Uiso 1 1 calc R U . . .
H14B H 0.851791 0.422705 0.765944 0.044 Uiso 1 1 calc R U . . .
H14C H 0.739025 0.421991 0.797746 0.044 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 C1 2.0094(14) 3_656 ?
Ga1 C1 2.0094(14) . ?
Ga1 H1A 1.40(3) . ?
C1 N8 1.4711(16) . ?
C1 C23 1.5446(18) . ?
C1 H21 0.978(17) . ?
Ga11 C11 1.91(3) . ?
Ga11 C11 1.91(3) 3_656 ?
Ga11 H1B 1.40(3) . ?
C11 N8 1.45(3) . ?
C11 C23 1.64(3) . ?
C11 H12B 1.0000 . ?
N8 C2 1.4388(16) . ?
N8 C9 1.5003(16) . ?
C2 C7 1.4199(19) . ?
C2 C3 1.4214(18) . ?
C7 C6 1.4000(19) . ?
C7 C20 1.5206(18) . ?
C3 C4 1.3956(19) . ?
C3 C17 1.5273(19) . ?
C6 C5 1.383(2) . ?
C6 H6 0.9500 . ?
C9 C13 1.5281(19) . ?
C9 C15 1.5309(19) . ?
C9 C10 1.5429(19) . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C19 C17 1.533(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 C18 1.537(2) . ?
C17 H17 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 C23 1.5446(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 C14 1.526(2) . ?
C23 C16 1.530(2) . ?
C20 C22 1.531(2) . ?
C20 C21 1.540(2) . ?
C20 H20 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C1 Ga1 C1 129.69(8) 3_656 . ?
C1 Ga1 H1A 115.16(4) 3_656 . ?
C1 Ga1 H1A 115.16(4) . . ?
N8 C1 C23 101.92(10) . . ?
N8 C1 Ga1 108.89(9) . . ?
C23 C1 Ga1 116.68(9) . . ?
N8 C1 H21 112.7(10) . . ?
C23 C1 H21 108.0(10) . . ?
Ga1 C1 H21 108.6(10) . . ?
C11 Ga11 C11 129(2) . 3_656 ?
C11 Ga11 H1B 115.5(11) . . ?
C11 Ga11 H1B 115.5(11) 3_656 . ?
N8 C11 C23 98.1(18) . . ?
N8 C11 Ga11 116.0(19) . . ?
C23 C11 Ga11 116.6(18) . . ?
N8 C11 H12B 108.5 . . ?
C23 C11 H12B 108.5 . . ?
Ga11 C11 H12B 108.5 . . ?
C2 N8 C11 117.0(12) . . ?
C2 N8 C1 118.98(10) . . ?
C2 N8 C9 123.27(10) . . ?
C11 N8 C9 119.4(12) . . ?
C1 N8 C9 111.31(10) . . ?
C7 C2 C3 119.00(12) . . ?
C7 C2 N8 119.00(12) . . ?
C3 C2 N8 121.95(12) . . ?
C6 C7 C2 119.23(12) . . ?
C6 C7 C20 117.09(12) . . ?
C2 C7 C20 123.67(12) . . ?
C4 C3 C2 119.09(12) . . ?
C4 C3 C17 116.86(12) . . ?
C2 C3 C17 124.05(12) . . ?
C5 C6 C7 121.68(13) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N8 C9 C13 111.55(11) . . ?
N8 C9 C15 114.45(11) . . ?
C13 C9 C15 106.46(12) . . ?
N8 C9 C10 101.42(10) . . ?
C13 C9 C10 111.99(12) . . ?
C15 C9 C10 111.09(11) . . ?
C5 C4 C3 122.01(13) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C17 C19 112.11(12) . . ?
C3 C17 C18 110.91(11) . . ?
C19 C17 C18 109.83(12) . . ?
C3 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 C23 107.45(11) . . ?
C9 C10 H10A 110.2 . . ?
C23 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C23 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C4 C5 C6 118.99(13) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C23 C16 109.27(12) . . ?
C14 C23 C1 112.34(12) . . ?
C16 C23 C1 112.79(12) . . ?
C14 C23 C10 110.98(12) . . ?
C16 C23 C10 111.52(12) . . ?
C1 C23 C10 99.70(10) . . ?
C14 C23 C11 128.9(11) . . ?
C16 C23 C11 83.5(12) . . ?
C10 C23 C11 109.0(11) . . ?
C7 C20 C22 113.00(12) . . ?
C7 C20 C21 110.84(13) . . ?
C22 C20 C21 108.42(12) . . ?
C7 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C23 C16 H16A 109.5 . . ?
C23 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C23 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C14 H14A 109.5 . . ?
C23 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C23 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C11 N8 C2 -167.3(7) . . . . ?
Ga11 C11 N8 C2 -42(2) . . . . ?
C23 C11 N8 C9 19(2) . . . . ?
Ga11 C11 N8 C9 143.5(12) . . . . ?
C23 C1 N8 C2 173.07(11) . . . . ?
Ga1 C1 N8 C2 49.21(13) . . . . ?
C23 C1 N8 C9 -34.15(13) . . . . ?
Ga1 C1 N8 C9 -158.02(8) . . . . ?
C11 N8 C2 C7 -77.6(15) . . . . ?
C1 N8 C2 C7 -114.40(14) . . . . ?
C9 N8 C2 C7 96.25(15) . . . . ?
C11 N8 C2 C3 99.8(15) . . . . ?
C1 N8 C2 C3 63.01(17) . . . . ?
C9 N8 C2 C3 -86.34(16) . . . . ?
C3 C2 C7 C6 -0.51(19) . . . . ?
N8 C2 C7 C6 176.98(12) . . . . ?
C3 C2 C7 C20 178.37(13) . . . . ?
N8 C2 C7 C20 -4.1(2) . . . . ?
C7 C2 C3 C4 0.70(19) . . . . ?
N8 C2 C3 C4 -176.72(12) . . . . ?
C7 C2 C3 C17 179.87(12) . . . . ?
N8 C2 C3 C17 2.5(2) . . . . ?
C2 C7 C6 C5 -0.1(2) . . . . ?
C20 C7 C6 C5 -179.06(13) . . . . ?
C2 N8 C9 C13 -78.13(15) . . . . ?
C11 N8 C9 C13 95.6(16) . . . . ?
C1 N8 C9 C13 130.47(12) . . . . ?
C2 N8 C9 C15 42.81(17) . . . . ?
C11 N8 C9 C15 -143.5(16) . . . . ?
C1 N8 C9 C15 -108.58(13) . . . . ?
C2 N8 C9 C10 162.49(12) . . . . ?
C11 N8 C9 C10 -23.8(16) . . . . ?
C1 N8 C9 C10 11.09(13) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C17 C3 C4 C5 -179.51(13) . . . . ?
C4 C3 C17 C19 -55.66(16) . . . . ?
C2 C3 C17 C19 125.14(14) . . . . ?
C4 C3 C17 C18 67.51(16) . . . . ?
C2 C3 C17 C18 -111.68(15) . . . . ?
N8 C9 C10 C23 16.74(14) . . . . ?
C13 C9 C10 C23 -102.33(13) . . . . ?
C15 C9 C10 C23 138.77(12) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C7 C6 C5 C4 0.5(2) . . . . ?
N8 C1 C23 C14 158.96(12) . . . . ?
Ga1 C1 C23 C14 -82.59(14) . . . . ?
N8 C1 C23 C16 -77.01(13) . . . . ?
Ga1 C1 C23 C16 41.44(14) . . . . ?
N8 C1 C23 C10 41.39(12) . . . . ?
Ga1 C1 C23 C10 159.84(9) . . . . ?
C9 C10 C23 C14 -154.99(12) . . . . ?
C9 C10 C23 C16 82.93(14) . . . . ?
C9 C10 C23 C1 -36.40(14) . . . . ?
C9 C10 C23 C11 -7.4(13) . . . . ?
N8 C11 C23 C14 134.4(10) . . . . ?
Ga11 C11 C23 C14 10(3) . . . . ?
N8 C11 C23 C16 -116.0(16) . . . . ?
Ga11 C11 C23 C16 119.5(18) . . . . ?
N8 C11 C23 C10 -5.5(19) . . . . ?
Ga11 C11 C23 C10 -129.9(14) . . . . ?
C6 C7 C20 C22 -59.97(17) . . . . ?
C2 C7 C20 C22 121.13(14) . . . . ?
C6 C7 C20 C21 61.96(16) . . . . ?
C2 C7 C20 C21 -116.94(14) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_compound_15
_database_code_depnum_ccdc_archive 'CCDC 2008678'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H32 Cl2 Ga N'
_chemical_formula_sum            'C20 H32 Cl2 Ga N'
_chemical_formula_weight         427.08

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.8846(2)
_cell_length_b                   14.9936(2)
_cell_length_c                   19.0070(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4241.86(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    12010
_cell_measurement_theta_min      3.7660
_cell_measurement_theta_max      76.6890

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    4.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22450
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.653
_diffrn_reflns_theta_max         77.495
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4414
_reflns_number_gt                4023
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+2.0857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4414
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.72340(2) 0.26868(2) 0.30021(2) 0.01916(14) Uani 1 1 d . . . . .
H1 H 0.759(2) 0.251(2) 0.3680(16) 0.023(7) Uiso 1 1 d . . . . .
Cl2 Cl 0.83418(4) 0.29002(4) 0.22426(3) 0.03232(18) Uani 1 1 d . . . . .
Cl3 Cl 0.64603(4) 0.15552(4) 0.25591(3) 0.03053(17) Uani 1 1 d . . . . .
N10 N 0.60784(12) 0.41748(12) 0.34746(9) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.62983(14) 0.38864(14) 0.41906(11) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.70898(15) 0.42040(14) 0.45066(12) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.57420(15) 0.32465(14) 0.45154(12) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.48968(15) 0.28575(15) 0.41865(12) 0.0203(4) Uani 1 1 d . . . . .
H19 H 0.4815 0.3131 0.3723 0.024 Uiso 1 1 calc R U . . .
C8 C 0.72990(15) 0.38784(16) 0.51774(12) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.7814 0.4083 0.5403 0.027 Uiso 1 1 calc R U . . .
C14 C 0.54697(15) 0.49827(14) 0.33100(11) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.59931(16) 0.29484(16) 0.51822(12) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.5637 0.2529 0.5411 0.028 Uiso 1 1 calc R U . . .
C11 C 0.64098(15) 0.37804(15) 0.29235(11) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.53068(15) 0.48195(17) 0.25253(11) 0.0230(5) Uani 1 1 d . . . . .
H13A H 0.5297 0.5381 0.2272 0.028 Uiso 1 1 calc R U . . .
H13B H 0.4736 0.4520 0.2455 0.028 Uiso 1 1 calc R U . . .
C22 C 0.77511(14) 0.48479(16) 0.41662(12) 0.0208(5) Uani 1 1 d . . . . .
H22 H 0.7499 0.5039 0.3714 0.025 Uiso 1 1 calc R U . . .
C18 C 0.46110(16) 0.49651(16) 0.37436(13) 0.0258(5) Uani 1 1 d . . . . .
H18A H 0.4280 0.4432 0.3639 0.039 Uiso 1 1 calc R U . . .
H18B H 0.4251 0.5477 0.3631 0.039 Uiso 1 1 calc R U . . .
H18C H 0.4760 0.4975 0.4235 0.039 Uiso 1 1 calc R U . . .
C7 C 0.67607(16) 0.32615(16) 0.55128(12) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.6913 0.3057 0.5959 0.029 Uiso 1 1 calc R U . . .
C21 C 0.49544(16) 0.18445(16) 0.40881(13) 0.0253(5) Uani 1 1 d . . . . .
H21A H 0.5447 0.1704 0.3782 0.038 Uiso 1 1 calc R U . . .
H21B H 0.4405 0.1630 0.3884 0.038 Uiso 1 1 calc R U . . .
H21C H 0.5047 0.1564 0.4536 0.038 Uiso 1 1 calc R U . . .
C12 C 0.60851(15) 0.42293(16) 0.22603(12) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.59696(17) 0.58510(16) 0.34585(13) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.6114 0.5884 0.3950 0.040 Uiso 1 1 calc R U . . .
H16B H 0.5596 0.6348 0.3332 0.040 Uiso 1 1 calc R U . . .
H16C H 0.6513 0.5867 0.3187 0.040 Uiso 1 1 calc R U . . .
C20 C 0.40643(16) 0.30756(18) 0.46375(13) 0.0264(5) Uani 1 1 d . . . . .
H20A H 0.4094 0.2750 0.5072 0.040 Uiso 1 1 calc R U . . .
H20B H 0.3531 0.2909 0.4386 0.040 Uiso 1 1 calc R U . . .
H20C H 0.4050 0.3704 0.4735 0.040 Uiso 1 1 calc R U . . .
C24 C 0.78942(17) 0.56782(17) 0.46200(14) 0.0271(5) Uani 1 1 d . . . . .
H24A H 0.7325 0.5954 0.4715 0.041 Uiso 1 1 calc R U . . .
H24B H 0.8274 0.6092 0.4374 0.041 Uiso 1 1 calc R U . . .
H24C H 0.8174 0.5510 0.5056 0.041 Uiso 1 1 calc R U . . .
C15 C 0.57686(19) 0.35505(19) 0.17150(13) 0.0327(6) Uani 1 1 d . . . . .
H15A H 0.6266 0.3184 0.1574 0.049 Uiso 1 1 calc R U . . .
H15B H 0.5534 0.3858 0.1312 0.049 Uiso 1 1 calc R U . . .
H15C H 0.5307 0.3183 0.1916 0.049 Uiso 1 1 calc R U . . .
C23 C 0.86619(16) 0.44016(17) 0.40235(14) 0.0272(5) Uani 1 1 d . . . . .
H23A H 0.8924 0.4215 0.4461 0.041 Uiso 1 1 calc R U . . .
H23B H 0.9055 0.4819 0.3795 0.041 Uiso 1 1 calc R U . . .
H23C H 0.8576 0.3892 0.3725 0.041 Uiso 1 1 calc R U . . .
C17 C 0.68650(19) 0.4777(2) 0.19444(14) 0.0329(6) Uani 1 1 d . . . . .
H17A H 0.7089 0.5186 0.2291 0.049 Uiso 1 1 calc R U . . .
H17B H 0.6653 0.5104 0.1543 0.049 Uiso 1 1 calc R U . . .
H17C H 0.7339 0.4381 0.1802 0.049 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 C11 2.053(2) . ?
Ga1 Cl2 2.2149(6) . ?
Ga1 Cl3 2.2168(6) . ?
Ga1 H1 1.42(3) . ?
N10 C11 1.300(3) . ?
N10 C4 1.465(3) . ?
N10 C14 1.545(3) . ?
C4 C9 1.406(3) . ?
C4 C5 1.410(3) . ?
C9 C8 1.400(3) . ?
C9 C22 1.523(3) . ?
C5 C6 1.395(3) . ?
C5 C19 1.521(3) . ?
C19 C21 1.533(3) . ?
C19 C20 1.542(3) . ?
C19 H19 0.9800 . ?
C8 C7 1.380(3) . ?
C8 H8 0.9300 . ?
C14 C18 1.521(3) . ?
C14 C16 1.526(3) . ?
C14 C13 1.531(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C11 C12 1.508(3) . ?
C13 C12 1.542(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C22 C24 1.529(3) . ?
C22 C23 1.536(3) . ?
C22 H22 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 C15 1.527(3) . ?
C12 C17 1.543(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C11 Ga1 Cl2 106.38(6) . . ?
C11 Ga1 Cl3 105.85(6) . . ?
Cl2 Ga1 Cl3 104.46(3) . . ?
C11 Ga1 H1 116.2(13) . . ?
Cl2 Ga1 H1 109.7(12) . . ?
Cl3 Ga1 H1 113.4(13) . . ?
C11 N10 C4 121.97(18) . . ?
C11 N10 C14 114.58(18) . . ?
C4 N10 C14 123.42(17) . . ?
C9 C4 C5 122.40(19) . . ?
C9 C4 N10 118.96(19) . . ?
C5 C4 N10 118.45(19) . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C22 117.7(2) . . ?
C4 C9 C22 125.1(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C19 118.2(2) . . ?
C4 C5 C19 124.52(19) . . ?
C5 C19 C21 112.57(18) . . ?
C5 C19 C20 110.78(18) . . ?
C21 C19 C20 108.84(19) . . ?
C5 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C18 C14 C16 108.93(19) . . ?
C18 C14 C13 113.08(19) . . ?
C16 C14 C13 113.20(19) . . ?
C18 C14 N10 111.68(17) . . ?
C16 C14 N10 110.22(17) . . ?
C13 C14 N10 99.49(16) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N10 C11 C12 110.41(19) . . ?
N10 C11 Ga1 122.09(16) . . ?
C12 C11 Ga1 127.49(15) . . ?
C14 C13 C12 106.92(17) . . ?
C14 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C9 C22 C24 111.49(19) . . ?
C9 C22 C23 111.68(19) . . ?
C24 C22 C23 109.35(19) . . ?
C9 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 C15 111.6(2) . . ?
C11 C12 C13 102.93(17) . . ?
C15 C12 C13 111.86(19) . . ?
C11 C12 C17 108.75(19) . . ?
C15 C12 C17 108.8(2) . . ?
C13 C12 C17 112.8(2) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N10 C4 C9 84.1(3) . . . . ?
C14 N10 C4 C9 -93.6(2) . . . . ?
C11 N10 C4 C5 -91.1(3) . . . . ?
C14 N10 C4 C5 91.2(2) . . . . ?
C5 C4 C9 C8 -1.9(3) . . . . ?
N10 C4 C9 C8 -176.90(19) . . . . ?
C5 C4 C9 C22 175.9(2) . . . . ?
N10 C4 C9 C22 0.9(3) . . . . ?
C9 C4 C5 C6 1.7(3) . . . . ?
N10 C4 C5 C6 176.68(19) . . . . ?
C9 C4 C5 C19 -177.8(2) . . . . ?
N10 C4 C5 C19 -2.8(3) . . . . ?
C6 C5 C19 C21 -60.3(3) . . . . ?
C4 C5 C19 C21 119.2(2) . . . . ?
C6 C5 C19 C20 61.8(3) . . . . ?
C4 C5 C19 C20 -118.7(2) . . . . ?
C4 C9 C8 C7 0.9(3) . . . . ?
C22 C9 C8 C7 -177.0(2) . . . . ?
C11 N10 C14 C18 134.6(2) . . . . ?
C4 N10 C14 C18 -47.5(3) . . . . ?
C11 N10 C14 C16 -104.1(2) . . . . ?
C4 N10 C14 C16 73.7(2) . . . . ?
C11 N10 C14 C13 15.0(2) . . . . ?
C4 N10 C14 C13 -167.10(19) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C19 C5 C6 C7 179.1(2) . . . . ?
C4 N10 C11 C12 -178.75(18) . . . . ?
C14 N10 C11 C12 -0.8(3) . . . . ?
C4 N10 C11 Ga1 2.4(3) . . . . ?
C14 N10 C11 Ga1 -179.70(14) . . . . ?
C18 C14 C13 C12 -141.0(2) . . . . ?
C16 C14 C13 C12 94.5(2) . . . . ?
N10 C14 C13 C12 -22.4(2) . . . . ?
C8 C9 C22 C24 -58.5(3) . . . . ?
C4 C9 C22 C24 123.7(2) . . . . ?
C8 C9 C22 C23 64.2(3) . . . . ?
C4 C9 C22 C23 -113.6(2) . . . . ?
C9 C8 C7 C6 0.2(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
N10 C11 C12 C15 -133.9(2) . . . . ?
Ga1 C11 C12 C15 44.9(3) . . . . ?
N10 C11 C12 C13 -13.8(2) . . . . ?
Ga1 C11 C12 C13 164.99(16) . . . . ?
N10 C11 C12 C17 106.0(2) . . . . ?
Ga1 C11 C12 C17 -75.2(2) . . . . ?
C14 C13 C12 C11 22.9(2) . . . . ?
C14 C13 C12 C15 142.9(2) . . . . ?
C14 C13 C12 C17 -94.1(2) . . . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.127

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2008676'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Ga N3'
_chemical_formula_sum            'C47 H70 Ga N3'
_chemical_formula_weight         746.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.53870(10)
_cell_length_b                   12.53250(10)
_cell_length_c                   18.49810(10)
_cell_angle_alpha                100.0810(10)
_cell_angle_beta                 99.0220(10)
_cell_angle_gamma                112.9620(10)
_cell_volume                     2145.48(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    29458
_cell_measurement_theta_min      2.5650
_cell_measurement_theta_max      76.8670

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            44136
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8955
_reflns_number_gt                8262
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.1507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8955
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.72523(2) 0.55820(2) 0.22278(2) 0.01373(6) Uani 1 1 d . . . . .
C1 C 0.74530(14) 0.73437(12) 0.25987(7) 0.0133(2) Uani 1 1 d . . . . .
H41 H 0.6137(19) 0.4790(16) 0.3233(10) 0.017(4) Uiso 1 1 d . . . . .
N8 N 0.64178(12) 0.77084(10) 0.26931(6) 0.0136(2) Uani 1 1 d . . . . .
N11 N 0.86377(12) 0.83871(10) 0.27177(6) 0.0137(2) Uani 1 1 d . . . . .
C11 C 0.69543(14) 0.47214(12) 0.30627(7) 0.0138(3) Uani 1 1 d . . . . .
N37 N 0.67577(12) 0.34669(10) 0.28148(6) 0.0142(2) Uani 1 1 d . . . . .
C31 C 0.57979(15) 0.26356(12) 0.21188(8) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.83408(15) 0.93751(13) 0.28791(8) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.8979 1.0176 0.2976 0.020 Uiso 1 1 calc R U . . .
C2 C 0.48904(14) 0.69789(12) 0.25004(8) 0.0149(3) Uani 1 1 d . . . . .
C36 C 0.63748(15) 0.21683(12) 0.15677(8) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.42119(15) 0.67195(13) 0.30810(8) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.69493(15) 0.89501(12) 0.28676(8) 0.0167(3) Uani 1 1 d . . . . .
H9 H 0.6442 0.9401 0.2959 0.020 Uiso 1 1 calc R U . . .
C32 C 0.43011(15) 0.22388(12) 0.19657(8) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.41516(15) 0.66913(13) 0.17420(8) 0.0173(3) Uani 1 1 d . . . . .
C18 C 1.11360(15) 0.90042(12) 0.33275(8) 0.0164(3) Uani 1 1 d . . . . .
C45 C 0.96418(15) 0.55237(13) 0.36046(8) 0.0187(3) Uani 1 1 d . . . . .
H45A H 0.9587 0.4865 0.3227 0.028 Uiso 1 1 calc R U . . .
H45B H 1.0340 0.5672 0.4057 0.028 Uiso 1 1 calc R U . . .
H45C H 0.9909 0.6228 0.3418 0.028 Uiso 1 1 calc R U . . .
C17 C 1.25057(15) 0.92004(13) 0.32557(9) 0.0198(3) Uani 1 1 d . . . . .
H17 H 1.3251 0.9507 0.3688 0.024 Uiso 1 1 calc R U . . .
C19 C 0.91030(16) 0.78055(13) 0.12105(8) 0.0190(3) Uani 1 1 d . . . . .
H19 H 0.8207 0.7344 0.1331 0.023 Uiso 1 1 calc R U . . .
C14 C 1.02847(15) 0.82661(12) 0.19356(8) 0.0164(3) Uani 1 1 d . . . . .
C35 C 0.54560(16) 0.12678(14) 0.09202(8) 0.0210(3) Uani 1 1 d . . . . .
H35 H 0.5836 0.0943 0.0569 0.025 Uiso 1 1 calc R U . . .
C16 C 1.27667(16) 0.89460(13) 0.25523(9) 0.0218(3) Uani 1 1 d . . . . .
H16 H 1.3684 0.9082 0.2515 0.026 Uiso 1 1 calc R U . . .
C40 C 0.81876(15) 0.52143(13) 0.37842(8) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.27231(16) 0.61719(13) 0.28848(9) 0.0208(3) Uani 1 1 d . . . . .
H6 H 0.2239 0.6000 0.3260 0.025 Uiso 1 1 calc R U . . .
C22 C 1.08962(15) 0.93585(13) 0.41082(8) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.9871 0.8980 0.4067 0.023 Uiso 1 1 calc R U . . .
C33 C 0.34328(16) 0.13504(14) 0.13030(9) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.2452 0.1091 0.1205 0.026 Uiso 1 1 calc R U . . .
C13 C 1.00484(14) 0.85263(12) 0.26595(8) 0.0153(3) Uani 1 1 d . . . . .
C49 C 0.79647(15) 0.26488(13) 0.16167(8) 0.0180(3) Uani 1 1 d . . . . .
H49 H 0.8477 0.3230 0.2110 0.022 Uiso 1 1 calc R U . . .
C5 C 0.19609(16) 0.58820(13) 0.21450(9) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.0972 0.5525 0.2026 0.026 Uiso 1 1 calc R U . . .
C38 C 0.70282(16) 0.29874(13) 0.34780(8) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.26648(16) 0.61218(13) 0.15779(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.2139 0.5900 0.1079 0.025 Uiso 1 1 calc R U . . .
C15 C 1.16719(16) 0.84895(13) 0.19015(9) 0.0203(3) Uani 1 1 d . . . . .
H15 H 1.1868 0.8329 0.1432 0.024 Uiso 1 1 calc R U . . .
C34 C 0.39955(17) 0.08491(14) 0.07906(8) 0.0237(3) Uani 1 1 d . . . . .
H34 H 0.3399 0.0237 0.0363 0.028 Uiso 1 1 calc R U . . .
C28 C 0.50123(16) 0.70625(15) 0.39052(8) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.6025 0.7312 0.3927 0.026 Uiso 1 1 calc R U . . .
C39 C 0.77730(16) 0.41360(13) 0.41353(8) 0.0195(3) Uani 1 1 d . . . . .
H39A H 0.8615 0.4145 0.4442 0.023 Uiso 1 1 calc R U . . .
H39B H 0.7137 0.4171 0.4456 0.023 Uiso 1 1 calc R U . . .
C43 C 0.82370(16) 0.63100(13) 0.43245(8) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.8445 0.6960 0.4087 0.031 Uiso 1 1 calc R U . . .
H43B H 0.8964 0.6544 0.4781 0.031 Uiso 1 1 calc R U . . .
H43C H 0.7333 0.6114 0.4445 0.031 Uiso 1 1 calc R U . . .
C51 C 0.83302(17) 0.32965(14) 0.09961(8) 0.0225(3) Uani 1 1 d . . . . .
H51A H 0.7822 0.2744 0.0508 0.034 Uiso 1 1 calc R U . . .
H51B H 0.9335 0.3601 0.1037 0.034 Uiso 1 1 calc R U . . .
H51C H 0.8063 0.3950 0.1055 0.034 Uiso 1 1 calc R U . . .
C46 C 0.35568(16) 0.27723(13) 0.24623(9) 0.0201(3) Uani 1 1 d . . . . .
H46 H 0.4257 0.3294 0.2936 0.024 Uiso 1 1 calc R U . . .
C42 C 0.79888(19) 0.23440(15) 0.33690(9) 0.0263(3) Uani 1 1 d . . . . .
H42A H 0.7523 0.1674 0.2929 0.039 Uiso 1 1 calc R U . . .
H42B H 0.8171 0.2064 0.3808 0.039 Uiso 1 1 calc R U . . .
H42C H 0.8872 0.2892 0.3302 0.039 Uiso 1 1 calc R U . . .
C24 C 1.16266(17) 0.89296(14) 0.47026(9) 0.0239(3) Uani 1 1 d . . . . .
H24A H 1.1343 0.8084 0.4522 0.036 Uiso 1 1 calc R U . . .
H24B H 1.1354 0.9084 0.5167 0.036 Uiso 1 1 calc R U . . .
H24C H 1.2640 0.9352 0.4791 0.036 Uiso 1 1 calc R U . . .
C44 C 0.56816(19) 0.20955(15) 0.36364(9) 0.0277(3) Uani 1 1 d . . . . .
H44A H 0.5084 0.2485 0.3745 0.042 Uiso 1 1 calc R U . . .
H44B H 0.5943 0.1819 0.4063 0.042 Uiso 1 1 calc R U . . .
H44C H 0.5176 0.1424 0.3200 0.042 Uiso 1 1 calc R U . . .
C48 C 0.23147(17) 0.18221(14) 0.26604(10) 0.0245(3) Uani 1 1 d . . . . .
H48A H 0.1578 0.1345 0.2207 0.037 Uiso 1 1 calc R U . . .
H48B H 0.1945 0.2211 0.3009 0.037 Uiso 1 1 calc R U . . .
H48C H 0.2643 0.1315 0.2889 0.037 Uiso 1 1 calc R U . . .
C21 C 0.92994(19) 0.69681(17) 0.05740(9) 0.0307(4) Uani 1 1 d . . . . .
H21A H 1.0110 0.7418 0.0402 0.046 Uiso 1 1 calc R U . . .
H21B H 0.8465 0.6614 0.0160 0.046 Uiso 1 1 calc R U . . .
H21C H 0.9447 0.6347 0.0761 0.046 Uiso 1 1 calc R U . . .
C25 C 0.48987(17) 0.70601(15) 0.11297(8) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.5899 0.7225 0.1311 0.028 Uiso 1 1 calc R U . . .
C23 C 1.14173(17) 1.07257(14) 0.43758(9) 0.0236(3) Uani 1 1 d . . . . .
H23A H 1.2396 1.1120 0.4364 0.035 Uiso 1 1 calc R U . . .
H23B H 1.1329 1.0936 0.4884 0.035 Uiso 1 1 calc R U . . .
H23C H 1.0852 1.0975 0.4046 0.035 Uiso 1 1 calc R U . . .
C30 C 0.48352(18) 0.81289(16) 0.43491(9) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.5210 0.8799 0.4137 0.041 Uiso 1 1 calc R U . . .
H30B H 0.5341 0.8345 0.4870 0.041 Uiso 1 1 calc R U . . .
H30C H 0.3844 0.7910 0.4318 0.041 Uiso 1 1 calc R U . . .
C50 C 0.84881(18) 0.16598(15) 0.15476(9) 0.0260(3) Uani 1 1 d . . . . .
H50A H 0.8179 0.1196 0.1900 0.039 Uiso 1 1 calc R U . . .
H50B H 0.9508 0.2018 0.1658 0.039 Uiso 1 1 calc R U . . .
H50C H 0.8104 0.1147 0.1041 0.039 Uiso 1 1 calc R U . . .
C27 C 0.48550(19) 0.82237(16) 0.10028(9) 0.0276(3) Uani 1 1 d . . . . .
H27A H 0.3885 0.8088 0.0826 0.041 Uiso 1 1 calc R U . . .
H27B H 0.5370 0.8473 0.0632 0.041 Uiso 1 1 calc R U . . .
H27C H 0.5283 0.8839 0.1471 0.041 Uiso 1 1 calc R U . . .
C29 C 0.45087(19) 0.60070(17) 0.42648(10) 0.0304(4) Uani 1 1 d . . . . .
H29A H 0.3537 0.5790 0.4283 0.046 Uiso 1 1 calc R U . . .
H29B H 0.5093 0.6235 0.4770 0.046 Uiso 1 1 calc R U . . .
H29C H 0.4581 0.5334 0.3967 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8963(2) 0.88492(16) 0.09440(10) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.8817 0.9354 0.1345 0.050 Uiso 1 1 calc R U . . .
H20B H 0.8168 0.8543 0.0511 0.050 Uiso 1 1 calc R U . . .
H20C H 0.9817 0.9308 0.0808 0.050 Uiso 1 1 calc R U . . .
C47 C 0.30162(18) 0.35409(15) 0.20670(11) 0.0304(4) Uani 1 1 d . . . . .
H47A H 0.3804 0.4176 0.1979 0.046 Uiso 1 1 calc R U . . .
H47B H 0.2552 0.3877 0.2382 0.046 Uiso 1 1 calc R U . . .
H47C H 0.2353 0.3052 0.1591 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4284(2) 0.60758(18) 0.03869(9) 0.0333(4) Uani 1 1 d . . . . .
H26A H 0.4318 0.5356 0.0479 0.050 Uiso 1 1 calc R U . . .
H26B H 0.4832 0.6331 0.0030 0.050 Uiso 1 1 calc R U . . .
H26C H 0.3315 0.5922 0.0184 0.050 Uiso 1 1 calc R U . . .
H1 H 0.858(2) 0.5806(18) 0.2021(11) 0.024(5) Uiso 1 1 d . . . . .
H2 H 0.603(2) 0.509(2) 0.1560(12) 0.039(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C11 2.0294(13) . ?
Ga1 C1 2.1094(13) . ?
Ga1 H1 1.439(19) . ?
Ga1 H2 1.48(2) . ?
C1 N8 1.3604(17) . ?
C1 N11 1.3625(17) . ?
N8 C9 1.3881(18) . ?
N8 C2 1.4532(17) . ?
N11 C10 1.3865(18) . ?
N11 C13 1.4515(17) . ?
C11 N37 1.4795(17) . ?
C11 C40 1.5469(19) . ?
C11 H41 0.990(18) . ?
N37 C31 1.4374(17) . ?
N37 C38 1.4930(17) . ?
C31 C32 1.419(2) . ?
C31 C36 1.4196(19) . ?
C10 C9 1.346(2) . ?
C10 H10 0.9300 . ?
C2 C7 1.397(2) . ?
C2 C3 1.402(2) . ?
C36 C35 1.399(2) . ?
C36 C49 1.5245(19) . ?
C7 C6 1.399(2) . ?
C7 C28 1.518(2) . ?
C9 H9 0.9300 . ?
C32 C33 1.398(2) . ?
C32 C46 1.5252(19) . ?
C3 C4 1.400(2) . ?
C3 C25 1.515(2) . ?
C18 C17 1.399(2) . ?
C18 C13 1.400(2) . ?
C18 C22 1.5246(19) . ?
C45 C40 1.5332(19) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C17 C16 1.380(2) . ?
C17 H17 0.9300 . ?
C19 C14 1.526(2) . ?
C19 C20 1.526(2) . ?
C19 C21 1.531(2) . ?
C19 H19 0.9800 . ?
C14 C15 1.391(2) . ?
C14 C13 1.4059(19) . ?
C35 C34 1.383(2) . ?
C35 H35 0.9300 . ?
C16 C15 1.384(2) . ?
C16 H16 0.9300 . ?
C40 C43 1.5280(19) . ?
C40 C39 1.541(2) . ?
C6 C5 1.380(2) . ?
C6 H6 0.9300 . ?
C22 C24 1.535(2) . ?
C22 C23 1.538(2) . ?
C22 H22 0.9800 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9300 . ?
C49 C51 1.532(2) . ?
C49 C50 1.535(2) . ?
C49 H49 0.9800 . ?
C5 C4 1.386(2) . ?
C5 H5 0.9300 . ?
C38 C44 1.535(2) . ?
C38 C42 1.536(2) . ?
C38 C39 1.5405(19) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C34 H34 0.9300 . ?
C28 C29 1.531(2) . ?
C28 C30 1.534(2) . ?
C28 H28 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C46 C47 1.527(2) . ?
C46 C48 1.534(2) . ?
C46 H46 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 C26 1.527(2) . ?
C25 C27 1.534(2) . ?
C25 H25 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C11 Ga1 C1 110.70(5) . . ?
C11 Ga1 H1 114.5(8) . . ?
C1 Ga1 H1 101.3(8) . . ?
C11 Ga1 H2 115.2(9) . . ?
C1 Ga1 H2 100.7(9) . . ?
H1 Ga1 H2 112.5(11) . . ?
N8 C1 N11 103.93(11) . . ?
N8 C1 Ga1 128.58(10) . . ?
N11 C1 Ga1 127.14(10) . . ?
C1 N8 C9 111.29(11) . . ?
C1 N8 C2 127.86(11) . . ?
C9 N8 C2 119.75(11) . . ?
C1 N11 C10 111.33(11) . . ?
C1 N11 C13 127.53(11) . . ?
C10 N11 C13 121.08(11) . . ?
N37 C11 C40 101.38(11) . . ?
N37 C11 Ga1 112.29(8) . . ?
C40 C11 Ga1 117.41(9) . . ?
N37 C11 H41 113.3(11) . . ?
C40 C11 H41 105.9(10) . . ?
Ga1 C11 H41 106.5(10) . . ?
C31 N37 C11 123.72(11) . . ?
C31 N37 C38 118.46(11) . . ?
C11 N37 C38 111.21(10) . . ?
C32 C31 C36 118.60(12) . . ?
C32 C31 N37 123.10(12) . . ?
C36 C31 N37 118.28(12) . . ?
C9 C10 N11 106.71(12) . . ?
C9 C10 H10 126.6 . . ?
N11 C10 H10 126.6 . . ?
C7 C2 C3 123.12(13) . . ?
C7 C2 N8 119.14(12) . . ?
C3 C2 N8 117.30(12) . . ?
C35 C36 C31 119.41(13) . . ?
C35 C36 C49 117.14(12) . . ?
C31 C36 C49 123.35(12) . . ?
C2 C7 C6 117.30(13) . . ?
C2 C7 C28 123.03(13) . . ?
C6 C7 C28 119.59(13) . . ?
C10 C9 N8 106.75(12) . . ?
C10 C9 H9 126.6 . . ?
N8 C9 H9 126.6 . . ?
C33 C32 C31 119.46(13) . . ?
C33 C32 C46 116.49(13) . . ?
C31 C32 C46 123.97(13) . . ?
C4 C3 C2 116.96(13) . . ?
C4 C3 C25 120.48(13) . . ?
C2 C3 C25 122.38(13) . . ?
C17 C18 C13 117.21(13) . . ?
C17 C18 C22 119.72(13) . . ?
C13 C18 C22 123.02(13) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C16 C17 C18 120.96(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C14 C19 C20 110.68(12) . . ?
C14 C19 C21 112.98(13) . . ?
C20 C19 C21 110.57(14) . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C15 C14 C13 116.99(13) . . ?
C15 C14 C19 120.52(13) . . ?
C13 C14 C19 122.45(13) . . ?
C34 C35 C36 121.52(13) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C17 C16 C15 120.45(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C43 C40 C45 109.29(12) . . ?
C43 C40 C39 110.49(11) . . ?
C45 C40 C39 110.75(12) . . ?
C43 C40 C11 112.32(12) . . ?
C45 C40 C11 112.68(11) . . ?
C39 C40 C11 101.11(11) . . ?
C5 C6 C7 121.15(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C18 C22 C24 112.31(12) . . ?
C18 C22 C23 110.84(12) . . ?
C24 C22 C23 109.58(12) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C34 C33 C32 121.59(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C18 C13 C14 123.05(13) . . ?
C18 C13 N11 118.02(12) . . ?
C14 C13 N11 118.73(12) . . ?
C36 C49 C51 110.38(12) . . ?
C36 C49 C50 112.77(13) . . ?
C51 C49 C50 108.83(12) . . ?
C36 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C6 C5 C4 120.21(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N37 C38 C44 114.46(12) . . ?
N37 C38 C42 110.92(11) . . ?
C44 C38 C42 106.98(13) . . ?
N37 C38 C39 102.24(11) . . ?
C44 C38 C39 110.52(12) . . ?
C42 C38 C39 111.80(13) . . ?
C5 C4 C3 121.22(14) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C16 C15 C14 121.33(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C33 C34 C35 119.23(14) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C7 C28 C29 111.81(14) . . ?
C7 C28 C30 109.51(12) . . ?
C29 C28 C30 110.43(13) . . ?
C7 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C38 C39 C40 107.45(11) . . ?
C38 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C46 C47 109.71(13) . . ?
C32 C46 C48 113.33(12) . . ?
C47 C46 C48 109.29(13) . . ?
C32 C46 H46 108.1 . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C25 C26 112.69(14) . . ?
C3 C25 C27 109.95(12) . . ?
C26 C25 C27 110.85(13) . . ?
C3 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 C1 N8 C9 -0.07(14) . . . . ?
Ga1 C1 N8 C9 -173.51(10) . . . . ?
N11 C1 N8 C2 167.75(12) . . . . ?
Ga1 C1 N8 C2 -5.7(2) . . . . ?
N8 C1 N11 C10 -0.24(15) . . . . ?
Ga1 C1 N11 C10 173.33(10) . . . . ?
N8 C1 N11 C13 -177.44(12) . . . . ?
Ga1 C1 N11 C13 -3.87(19) . . . . ?
C40 C11 N37 C31 -174.41(12) . . . . ?
Ga1 C11 N37 C31 -48.25(15) . . . . ?
C40 C11 N37 C38 34.70(13) . . . . ?
Ga1 C11 N37 C38 160.86(9) . . . . ?
C11 N37 C31 C32 -63.78(18) . . . . ?
C38 N37 C31 C32 85.16(16) . . . . ?
C11 N37 C31 C36 117.85(14) . . . . ?
C38 N37 C31 C36 -93.21(15) . . . . ?
C1 N11 C10 C9 0.47(16) . . . . ?
C13 N11 C10 C9 177.88(12) . . . . ?
C1 N8 C2 C7 106.28(16) . . . . ?
C9 N8 C2 C7 -86.81(16) . . . . ?
C1 N8 C2 C3 -81.09(17) . . . . ?
C9 N8 C2 C3 85.82(15) . . . . ?
C32 C31 C36 C35 -4.9(2) . . . . ?
N37 C31 C36 C35 173.54(13) . . . . ?
C32 C31 C36 C49 171.27(13) . . . . ?
N37 C31 C36 C49 -10.3(2) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
N8 C2 C7 C6 170.63(12) . . . . ?
C3 C2 C7 C28 -178.25(13) . . . . ?
N8 C2 C7 C28 -6.1(2) . . . . ?
N11 C10 C9 N8 -0.48(15) . . . . ?
C1 N8 C9 C10 0.36(16) . . . . ?
C2 N8 C9 C10 -168.58(12) . . . . ?
C36 C31 C32 C33 3.9(2) . . . . ?
N37 C31 C32 C33 -174.46(13) . . . . ?
C36 C31 C32 C46 -172.54(13) . . . . ?
N37 C31 C32 C46 9.1(2) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
N8 C2 C3 C4 -172.06(12) . . . . ?
C7 C2 C3 C25 175.40(13) . . . . ?
N8 C2 C3 C25 3.1(2) . . . . ?
C13 C18 C17 C16 0.9(2) . . . . ?
C22 C18 C17 C16 -176.62(13) . . . . ?
C20 C19 C14 C15 -90.56(17) . . . . ?
C21 C19 C14 C15 34.05(19) . . . . ?
C20 C19 C14 C13 87.01(17) . . . . ?
C21 C19 C14 C13 -148.38(14) . . . . ?
C31 C36 C35 C34 2.2(2) . . . . ?
C49 C36 C35 C34 -174.16(14) . . . . ?
C18 C17 C16 C15 0.0(2) . . . . ?
N37 C11 C40 C43 -157.52(11) . . . . ?
Ga1 C11 C40 C43 79.78(13) . . . . ?
N37 C11 C40 C45 78.53(13) . . . . ?
Ga1 C11 C40 C45 -44.17(14) . . . . ?
N37 C11 C40 C39 -39.73(12) . . . . ?
Ga1 C11 C40 C39 -162.43(9) . . . . ?
C2 C7 C6 C5 1.1(2) . . . . ?
C28 C7 C6 C5 177.96(14) . . . . ?
C17 C18 C22 C24 -47.13(18) . . . . ?
C13 C18 C22 C24 135.52(14) . . . . ?
C17 C18 C22 C23 75.81(17) . . . . ?
C13 C18 C22 C23 -101.54(16) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C46 C32 C33 C34 176.53(14) . . . . ?
C17 C18 C13 C14 -1.3(2) . . . . ?
C22 C18 C13 C14 176.09(13) . . . . ?
C17 C18 C13 N11 -176.18(12) . . . . ?
C22 C18 C13 N11 1.2(2) . . . . ?
C15 C14 C13 C18 0.9(2) . . . . ?
C19 C14 C13 C18 -176.80(13) . . . . ?
C15 C14 C13 N11 175.67(12) . . . . ?
C19 C14 C13 N11 -2.0(2) . . . . ?
C1 N11 C13 C18 -110.90(15) . . . . ?
C10 N11 C13 C18 72.14(17) . . . . ?
C1 N11 C13 C14 74.02(18) . . . . ?
C10 N11 C13 C14 -102.94(15) . . . . ?
C35 C36 C49 C51 65.39(16) . . . . ?
C31 C36 C49 C51 -110.86(15) . . . . ?
C35 C36 C49 C50 -56.58(17) . . . . ?
C31 C36 C49 C50 127.17(14) . . . . ?
C7 C6 C5 C4 0.5(2) . . . . ?
C31 N37 C38 C44 -47.11(17) . . . . ?
C11 N37 C38 C44 105.48(14) . . . . ?
C31 N37 C38 C42 74.05(16) . . . . ?
C11 N37 C38 C42 -133.36(13) . . . . ?
C31 N37 C38 C39 -166.63(11) . . . . ?
C11 N37 C38 C39 -14.04(14) . . . . ?
C6 C5 C4 C3 -1.9(2) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C25 C3 C4 C5 -173.74(14) . . . . ?
C17 C16 C15 C14 -0.5(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C19 C14 C15 C16 177.78(13) . . . . ?
C32 C33 C34 C35 -2.6(2) . . . . ?
C36 C35 C34 C33 1.5(2) . . . . ?
C2 C7 C28 C29 -131.56(15) . . . . ?
C6 C7 C28 C29 51.80(18) . . . . ?
C2 C7 C28 C30 105.71(16) . . . . ?
C6 C7 C28 C30 -70.93(18) . . . . ?
N37 C38 C39 C40 -12.76(15) . . . . ?
C44 C38 C39 C40 -135.00(13) . . . . ?
C42 C38 C39 C40 105.95(14) . . . . ?
C43 C40 C39 C38 152.10(12) . . . . ?
C45 C40 C39 C38 -86.64(14) . . . . ?
C11 C40 C39 C38 32.99(14) . . . . ?
C33 C32 C46 C47 -70.10(17) . . . . ?
C31 C32 C46 C47 106.43(16) . . . . ?
C33 C32 C46 C48 52.36(19) . . . . ?
C31 C32 C46 C48 -131.11(15) . . . . ?
C4 C3 C25 C26 -45.52(19) . . . . ?
C2 C3 C25 C26 139.49(14) . . . . ?
C4 C3 C25 C27 78.69(17) . . . . ?
C2 C3 C25 C27 -96.31(16) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2008677'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 Cl4 Ga2 N4'
_chemical_formula_sum            'C54 H74 Cl4 Ga2 N4'
_chemical_formula_weight         1060.41

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/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                   16.4027(2)
_cell_length_b                   19.2302(2)
_cell_length_c                   18.9987(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.7170(10)
_cell_angle_gamma                90
_cell_volume                     5567.36(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    30723
_cell_measurement_theta_min      2.9230
_cell_measurement_theta_max      77.2570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    3.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            57690
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         77.506
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11586
_reflns_number_gt                10397
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+3.9247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11586
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.00228(2) 0.74906(2) 0.77235(2) 0.01868(7) Uani 1 1 d . . . . .
H1 H 0.0239(14) 0.7141(11) 0.8543(12) 0.015(5) Uiso 1 1 d . . . . .
C1 C 0.10586(12) 0.76772(9) 0.74063(10) 0.0166(3) Uani 1 1 d . . . . .
Cl1 Cl -0.06814(3) 0.84626(2) 0.77190(3) 0.02891(11) Uani 1 1 d . . . . .
Ga2 Ga 0.50633(2) 0.72835(2) 0.78426(2) 0.02022(7) Uani 1 1 d . . . . .
H2 H 0.5264(15) 0.7746(11) 0.8704(12) 0.017(5) Uiso 1 1 d . . . . .
Cl2 Cl -0.08873(3) 0.68731(2) 0.67712(3) 0.02535(10) Uani 1 1 d . . . . .
Cl3 Cl 0.41677(3) 0.77722(2) 0.67795(3) 0.02659(11) Uani 1 1 d . . . . .
Cl6 Cl 0.44086(3) 0.63137(2) 0.79381(3) 0.03051(11) Uani 1 1 d . . . . .
N13 N 0.64851(10) 0.64402(8) 0.75137(9) 0.0176(3) Uani 1 1 d . . . . .
N16 N 0.67879(10) 0.75293(8) 0.76691(9) 0.0170(3) Uani 1 1 d . . . . .
N42 N 0.13069(10) 0.82468(8) 0.71291(8) 0.0172(3) Uani 1 1 d . . . . .
N45 N 0.16522(10) 0.71831(8) 0.74251(9) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.61715(12) 0.70528(9) 0.76475(10) 0.0170(3) Uani 1 1 d . . . . .
C12 C 0.63652(12) 0.52762(10) 0.79786(10) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.60629(12) 0.57640(9) 0.73957(10) 0.0174(3) Uani 1 1 d . . . . .
C36 C 0.09268(12) 0.89370(9) 0.70516(10) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.72992(12) 0.65297(10) 0.74578(11) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.7646 0.6185 0.7367 0.027 Uiso 1 1 calc R U . . .
C41 C 0.02370(12) 0.91068(9) 0.63794(10) 0.0191(3) Uani 1 1 d . . . . .
C18 C 0.67287(12) 0.82760(9) 0.77556(10) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.70851(12) 0.85544(9) 0.84843(10) 0.0195(4) Uani 1 1 d . . . . .
C37 C 0.13011(12) 0.94020(10) 0.76510(10) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.63615(12) 0.86759(10) 0.70986(11) 0.0206(4) Uani 1 1 d . . . . .
C40 C -0.00680(13) 0.97913(10) 0.63108(11) 0.0225(4) Uani 1 1 d . . . . .
H40 H -0.0519 0.9929 0.5868 0.027 Uiso 1 1 calc R U . . .
C51 C 0.14870(14) 0.52662(10) 0.75007(12) 0.0262(4) Uani 1 1 d . . . . .
H51 H 0.1293 0.4888 0.7176 0.031 Uiso 1 1 calc R U . . .
C11 C 0.60097(13) 0.46096(10) 0.78285(11) 0.0216(4) Uani 1 1 d . . . . .
H11 H 0.6198 0.4272 0.8204 0.026 Uiso 1 1 calc R U . . .
C8 C 0.54030(12) 0.56221(9) 0.66904(10) 0.0188(3) Uani 1 1 d . . . . .
C47 C 0.16887(12) 0.64845(9) 0.77187(10) 0.0184(3) Uani 1 1 d . . . . .
C52 C 0.13790(13) 0.59391(10) 0.72026(11) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.74903(13) 0.72138(10) 0.75608(11) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.7996 0.7431 0.7559 0.026 Uiso 1 1 calc R U . . .
C21 C 0.66771(14) 0.96892(10) 0.79090(12) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.6653 1.0169 0.7962 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50805(13) 0.49446(10) 0.65712(10) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.4653 0.4828 0.6106 0.026 Uiso 1 1 calc R U . . .
C39 C 0.02873(14) 1.02684(10) 0.68883(11) 0.0238(4) Uani 1 1 d . . . . .
H39 H 0.0073 1.0721 0.6829 0.029 Uiso 1 1 calc R U . . .
C33 C 0.70301(13) 0.54440(10) 0.87634(10) 0.0214(4) Uani 1 1 d . . . . .
H33 H 0.7245 0.5918 0.8754 0.026 Uiso 1 1 calc R U . . .
C22 C 0.63444(13) 0.93955(10) 0.71976(12) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.6104 0.9681 0.6776 0.030 Uiso 1 1 calc R U . . .
C48 C 0.20795(12) 0.63923(10) 0.85062(11) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.53799(13) 0.44417(10) 0.71277(11) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.5160 0.3991 0.7033 0.028 Uiso 1 1 calc R U . . .
C38 C 0.09580(13) 1.00792(10) 0.75527(11) 0.0223(4) Uani 1 1 d . . . . .
H38 H 0.1185 1.0404 0.7939 0.027 Uiso 1 1 calc R U . . .
C59 C 0.20267(13) 0.91936(11) 0.83888(11) 0.0240(4) Uani 1 1 d . . . . .
H59 H 0.2261 0.8745 0.8305 0.029 Uiso 1 1 calc R U . . .
C43 C 0.20579(13) 0.81147(10) 0.69805(12) 0.0246(4) Uani 1 1 d . . . . .
H43 H 0.2355 0.8427 0.6787 0.030 Uiso 1 1 calc R U . . .
C20 C 0.70471(14) 0.92764(10) 0.85468(12) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.7273 0.9483 0.9023 0.029 Uiso 1 1 calc R U . . .
C62 C -0.01740(13) 0.85905(10) 0.57414(11) 0.0235(4) Uani 1 1 d . . . . .
H62 H 0.0090 0.8134 0.5912 0.028 Uiso 1 1 calc R U . . .
C49 C 0.21638(14) 0.57078(11) 0.87696(12) 0.0281(4) Uani 1 1 d . . . . .
H49 H 0.2416 0.5622 0.9288 0.034 Uiso 1 1 calc R U . . .
C44 C 0.22753(13) 0.74467(10) 0.71703(12) 0.0246(4) Uani 1 1 d . . . . .
H44 H 0.2753 0.7209 0.7136 0.030 Uiso 1 1 calc R U . . .
C30 C 0.50409(13) 0.61658(10) 0.60731(11) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.5213 0.6624 0.6307 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75489(14) 0.81216(10) 0.91882(11) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.7426 0.7631 0.9052 0.030 Uiso 1 1 calc R U . . .
C27 C 0.60398(14) 0.83577(11) 0.63095(11) 0.0270(4) Uani 1 1 d . . . . .
H27 H 0.5839 0.7884 0.6346 0.032 Uiso 1 1 calc R U . . .
C50 C 0.18795(15) 0.51563(11) 0.82738(13) 0.0296(4) Uani 1 1 d . . . . .
H50 H 0.1953 0.4705 0.8462 0.035 Uiso 1 1 calc R U . . .
C53 C 0.24234(14) 0.70001(11) 0.90458(11) 0.0272(4) Uani 1 1 d . . . . .
H53 H 0.2068 0.7407 0.8810 0.033 Uiso 1 1 calc R U . . .
C56 C 0.09459(14) 0.60587(11) 0.63536(11) 0.0267(4) Uani 1 1 d . . . . .
H56 H 0.0703 0.6531 0.6277 0.032 Uiso 1 1 calc R U . . .
C35 C 0.78139(14) 0.49515(11) 0.89899(11) 0.0280(4) Uani 1 1 d . . . . .
H35A H 0.7619 0.4484 0.9013 0.042 Uiso 1 1 calc R U . . .
H35B H 0.8231 0.5083 0.9478 0.042 Uiso 1 1 calc R U . . .
H35C H 0.8086 0.4977 0.8622 0.042 Uiso 1 1 calc R U . . .
C64 C -0.11622(14) 0.85316(11) 0.55502(12) 0.0287(4) Uani 1 1 d . . . . .
H64A H -0.1268 0.8367 0.5986 0.043 Uiso 1 1 calc R U . . .
H64B H -0.1410 0.8211 0.5139 0.043 Uiso 1 1 calc R U . . .
H64C H -0.1429 0.8980 0.5406 0.043 Uiso 1 1 calc R U . . .
C34 C 0.65851(15) 0.54202(13) 0.93440(12) 0.0317(5) Uani 1 1 d . . . . .
H34A H 0.6111 0.5748 0.9203 0.048 Uiso 1 1 calc R U . . .
H34B H 0.7005 0.5536 0.9836 0.048 Uiso 1 1 calc R U . . .
H34C H 0.6361 0.4961 0.9356 0.048 Uiso 1 1 calc R U . . .
C32 C 0.40403(15) 0.61441(12) 0.57262(13) 0.0343(5) Uani 1 1 d . . . . .
H32A H 0.3853 0.5708 0.5471 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3829 0.6518 0.5370 0.051 Uiso 1 1 calc R U . . .
H32C H 0.3809 0.6193 0.6120 0.051 Uiso 1 1 calc R U . . .
C61 C 0.27797(15) 0.97131(14) 0.86275(13) 0.0379(5) Uani 1 1 d . . . . .
H61A H 0.2982 0.9781 0.8219 0.057 Uiso 1 1 calc R U . . .
H61B H 0.3252 0.9538 0.9062 0.057 Uiso 1 1 calc R U . . .
H61C H 0.2580 1.0149 0.8752 0.057 Uiso 1 1 calc R U . . .
C29 C 0.67947(16) 0.83111(13) 0.60168(12) 0.0350(5) Uani 1 1 d . . . . .
H29A H 0.7001 0.8770 0.5974 0.052 Uiso 1 1 calc R U . . .
H29B H 0.6589 0.8091 0.5529 0.052 Uiso 1 1 calc R U . . .
H29C H 0.7266 0.8043 0.6365 0.052 Uiso 1 1 calc R U . . .
C26 C 0.72211(18) 0.82837(14) 0.98270(13) 0.0400(5) Uani 1 1 d . . . . .
H26A H 0.7372 0.8754 0.9995 0.060 Uiso 1 1 calc R U . . .
H26B H 0.7491 0.7971 1.0242 0.060 Uiso 1 1 calc R U . . .
H26C H 0.6595 0.8228 0.9644 0.060 Uiso 1 1 calc R U . . .
C58 C 0.16116(18) 0.60148(14) 0.59636(13) 0.0402(6) Uani 1 1 d . . . . .
H58A H 0.2092 0.6324 0.6210 0.060 Uiso 1 1 calc R U . . .
H58B H 0.1333 0.6146 0.5441 0.060 Uiso 1 1 calc R U . . .
H58C H 0.1827 0.5547 0.5995 0.060 Uiso 1 1 calc R U . . .
C57 C 0.01855(17) 0.55538(13) 0.59782(14) 0.0393(5) Uani 1 1 d . . . . .
H57A H 0.0409 0.5089 0.6014 0.059 Uiso 1 1 calc R U . . .
H57B H -0.0105 0.5677 0.5455 0.059 Uiso 1 1 calc R U . . .
H57C H -0.0224 0.5580 0.6231 0.059 Uiso 1 1 calc R U . . .
C63 C 0.00172(17) 0.87966(14) 0.50374(13) 0.0368(5) Uani 1 1 d . . . . .
H63A H -0.0256 0.9235 0.4849 0.055 Uiso 1 1 calc R U . . .
H63B H -0.0212 0.8448 0.4653 0.055 Uiso 1 1 calc R U . . .
H63C H 0.0640 0.8836 0.5169 0.055 Uiso 1 1 calc R U . . .
C25 C 0.85390(15) 0.82306(14) 0.94497(14) 0.0397(5) Uani 1 1 d . . . . .
H25A H 0.8740 0.8072 0.9063 0.059 Uiso 1 1 calc R U . . .
H25B H 0.8828 0.7972 0.9907 0.059 Uiso 1 1 calc R U . . .
H25C H 0.8671 0.8716 0.9543 0.059 Uiso 1 1 calc R U . . .
C60 C 0.16671(16) 0.90933(15) 0.90163(12) 0.0396(6) Uani 1 1 d . . . . .
H60A H 0.1453 0.9529 0.9124 0.059 Uiso 1 1 calc R U . . .
H60B H 0.2126 0.8926 0.9465 0.059 Uiso 1 1 calc R U . . .
H60C H 0.1196 0.8762 0.8855 0.059 Uiso 1 1 calc R U . . .
C28 C 0.52761(17) 0.87563(15) 0.57386(13) 0.0419(6) Uani 1 1 d . . . . .
H28A H 0.4816 0.8807 0.5933 0.063 Uiso 1 1 calc R U . . .
H28B H 0.5059 0.8505 0.5269 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5473 0.9208 0.5655 0.063 Uiso 1 1 calc R U . . .
C55 C 0.2346(2) 0.68952(16) 0.98115(14) 0.0521(7) Uani 1 1 d . . . . .
H55A H 0.1757 0.6759 0.9738 0.078 Uiso 1 1 calc R U . . .
H55B H 0.2485 0.7322 1.0093 0.078 Uiso 1 1 calc R U . . .
H55C H 0.2746 0.6538 1.0087 0.078 Uiso 1 1 calc R U . . .
C54 C 0.33722(18) 0.71638(18) 0.91422(18) 0.0558(8) Uani 1 1 d . . . . .
H54A H 0.3735 0.6766 0.9351 0.084 Uiso 1 1 calc R U . . .
H54B H 0.3579 0.7553 0.9478 0.084 Uiso 1 1 calc R U . . .
H54C H 0.3397 0.7275 0.8658 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5434(2) 0.60843(17) 0.54659(16) 0.0542(8) Uani 1 1 d . . . . .
H31A H 0.6058 0.6148 0.5689 0.081 Uiso 1 1 calc R U . . .
H31B H 0.5184 0.6426 0.5077 0.081 Uiso 1 1 calc R U . . .
H31C H 0.5307 0.5627 0.5249 0.081 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 C1 2.0337(18) . ?
Ga1 Cl1 2.1956(5) . ?
Ga1 Cl2 2.2165(5) . ?
Ga1 H1 1.61(2) . ?
C1 N42 1.342(2) . ?
C1 N45 1.351(2) . ?
Ga2 C17 2.0339(18) . ?
Ga2 Cl6 2.1929(5) . ?
Ga2 Cl3 2.2191(5) . ?
Ga2 H2 1.78(2) . ?
N13 C17 1.347(2) . ?
N13 C14 1.389(2) . ?
N13 C7 1.451(2) . ?
N16 C17 1.354(2) . ?
N16 C15 1.383(2) . ?
N16 C18 1.453(2) . ?
N42 C43 1.385(2) . ?
N42 C36 1.450(2) . ?
N45 C44 1.379(2) . ?
N45 C47 1.447(2) . ?
C12 C11 1.393(3) . ?
C12 C7 1.395(3) . ?
C12 C33 1.521(3) . ?
C7 C8 1.403(3) . ?
C36 C41 1.396(3) . ?
C36 C37 1.399(3) . ?
C14 C15 1.350(3) . ?
C14 H14 0.9300 . ?
C41 C40 1.397(3) . ?
C41 C62 1.518(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.519(3) . ?
C37 C38 1.403(3) . ?
C37 C59 1.519(3) . ?
C23 C22 1.398(3) . ?
C23 C27 1.522(3) . ?
C40 C39 1.383(3) . ?
C40 H40 0.9300 . ?
C51 C50 1.385(3) . ?
C51 C52 1.397(3) . ?
C51 H51 0.9300 . ?
C11 C10 1.388(3) . ?
C11 H11 0.9300 . ?
C8 C9 1.393(3) . ?
C8 C30 1.519(3) . ?
C47 C52 1.397(3) . ?
C47 C48 1.404(3) . ?
C52 C56 1.520(3) . ?
C15 H15 0.9300 . ?
C21 C22 1.378(3) . ?
C21 C20 1.387(3) . ?
C21 H21 0.9300 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C39 C38 1.381(3) . ?
C39 H39 0.9300 . ?
C33 C35 1.525(3) . ?
C33 C34 1.532(3) . ?
C33 H33 0.9800 . ?
C22 H22 0.9300 . ?
C48 C49 1.397(3) . ?
C48 C53 1.519(3) . ?
C10 H10 0.9300 . ?
C38 H38 0.9300 . ?
C59 C61 1.521(3) . ?
C59 C60 1.525(3) . ?
C59 H59 0.9800 . ?
C43 C44 1.346(3) . ?
C43 H43 0.9300 . ?
C20 H20 0.9300 . ?
C62 C64 1.528(3) . ?
C62 C63 1.534(3) . ?
C62 H62 0.9800 . ?
C49 C50 1.380(3) . ?
C49 H49 0.9300 . ?
C44 H44 0.9300 . ?
C30 C31 1.524(3) . ?
C30 C32 1.526(3) . ?
C30 H30 0.9800 . ?
C24 C25 1.527(3) . ?
C24 C26 1.530(3) . ?
C24 H24 0.9800 . ?
C27 C28 1.526(3) . ?
C27 C29 1.536(3) . ?
C27 H27 0.9800 . ?
C50 H50 0.9300 . ?
C53 C55 1.520(3) . ?
C53 C54 1.531(3) . ?
C53 H53 0.9800 . ?
C56 C58 1.532(3) . ?
C56 C57 1.533(3) . ?
C56 H56 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C1 Ga1 Cl1 110.16(5) . . ?
C1 Ga1 Cl2 103.70(5) . . ?
Cl1 Ga1 Cl2 104.98(2) . . ?
C1 Ga1 H1 116.8(8) . . ?
Cl1 Ga1 H1 106.6(8) . . ?
Cl2 Ga1 H1 114.0(8) . . ?
N42 C1 N45 105.30(15) . . ?
N42 C1 Ga1 131.93(13) . . ?
N45 C1 Ga1 122.74(13) . . ?
C17 Ga2 Cl6 109.12(5) . . ?
C17 Ga2 Cl3 105.18(5) . . ?
Cl6 Ga2 Cl3 104.83(2) . . ?
C17 Ga2 H2 113.7(7) . . ?
Cl6 Ga2 H2 106.1(7) . . ?
Cl3 Ga2 H2 117.4(7) . . ?
C17 N13 C14 110.57(15) . . ?
C17 N13 C7 128.25(15) . . ?
C14 N13 C7 121.10(15) . . ?
C17 N16 C15 110.64(15) . . ?
C17 N16 C18 126.31(15) . . ?
C15 N16 C18 122.99(15) . . ?
C1 N42 C43 110.61(15) . . ?
C1 N42 C36 127.23(15) . . ?
C43 N42 C36 121.90(15) . . ?
C1 N45 C44 110.65(15) . . ?
C1 N45 C47 126.11(15) . . ?
C44 N45 C47 123.10(15) . . ?
N13 C17 N16 105.34(15) . . ?
N13 C17 Ga2 130.90(13) . . ?
N16 C17 Ga2 123.69(13) . . ?
C11 C12 C7 117.21(17) . . ?
C11 C12 C33 119.32(17) . . ?
C7 C12 C33 123.43(16) . . ?
C12 C7 C8 123.32(17) . . ?
C12 C7 N13 118.09(16) . . ?
C8 C7 N13 118.51(16) . . ?
C41 C36 C37 123.94(17) . . ?
C41 C36 N42 118.65(16) . . ?
C37 C36 N42 117.37(16) . . ?
C15 C14 N13 106.73(16) . . ?
C15 C14 H14 126.6 . . ?
N13 C14 H14 126.6 . . ?
C36 C41 C40 116.54(17) . . ?
C36 C41 C62 123.20(16) . . ?
C40 C41 C62 120.25(17) . . ?
C19 C18 C23 123.96(17) . . ?
C19 C18 N16 118.07(16) . . ?
C23 C18 N16 117.87(16) . . ?
C18 C19 C20 116.76(17) . . ?
C18 C19 C24 123.57(17) . . ?
C20 C19 C24 119.56(17) . . ?
C36 C37 C38 116.83(17) . . ?
C36 C37 C59 122.73(17) . . ?
C38 C37 C59 120.42(17) . . ?
C22 C23 C18 116.60(17) . . ?
C22 C23 C27 120.90(17) . . ?
C18 C23 C27 122.42(17) . . ?
C39 C40 C41 121.32(18) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C50 C51 C52 120.7(2) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C10 C11 C12 121.13(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C9 C8 C7 116.73(17) . . ?
C9 C8 C30 120.13(17) . . ?
C7 C8 C30 123.14(17) . . ?
C52 C47 C48 123.88(17) . . ?
C52 C47 N45 118.29(16) . . ?
C48 C47 N45 117.74(17) . . ?
C47 C52 C51 116.89(18) . . ?
C47 C52 C56 122.48(17) . . ?
C51 C52 C56 120.64(18) . . ?
C14 C15 N16 106.71(16) . . ?
C14 C15 H15 126.6 . . ?
N16 C15 H15 126.6 . . ?
C22 C21 C20 120.60(18) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C10 C9 C8 121.61(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C38 C39 C40 120.64(18) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C12 C33 C35 111.64(15) . . ?
C12 C33 C34 109.85(16) . . ?
C35 C33 C34 110.78(17) . . ?
C12 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C21 C22 C23 121.15(18) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C49 C48 C47 116.51(18) . . ?
C49 C48 C53 121.36(18) . . ?
C47 C48 C53 122.09(17) . . ?
C9 C10 C11 119.91(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C39 C38 C37 120.70(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C59 C61 111.98(17) . . ?
C37 C59 C60 110.92(17) . . ?
C61 C59 C60 110.86(18) . . ?
C37 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C44 C43 N42 106.72(16) . . ?
C44 C43 H43 126.6 . . ?
N42 C43 H43 126.6 . . ?
C21 C20 C19 120.90(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C41 C62 C64 110.90(16) . . ?
C41 C62 C63 110.70(17) . . ?
C64 C62 C63 110.66(17) . . ?
C41 C62 H62 108.2 . . ?
C64 C62 H62 108.2 . . ?
C63 C62 H62 108.2 . . ?
C50 C49 C48 121.06(19) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C43 C44 N45 106.72(17) . . ?
C43 C44 H44 126.6 . . ?
N45 C44 H44 126.6 . . ?
C8 C30 C31 111.09(17) . . ?
C8 C30 C32 111.44(17) . . ?
C31 C30 C32 111.0(2) . . ?
C8 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C19 C24 C25 109.70(17) . . ?
C19 C24 C26 112.21(18) . . ?
C25 C24 C26 110.95(19) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C23 C27 C28 113.12(19) . . ?
C23 C27 C29 110.36(17) . . ?
C28 C27 C29 109.38(18) . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C49 C50 C51 120.93(19) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C48 C53 C55 113.71(19) . . ?
C48 C53 C54 110.25(18) . . ?
C55 C53 C54 110.8(2) . . ?
C48 C53 H53 107.3 . . ?
C55 C53 H53 107.3 . . ?
C54 C53 H53 107.3 . . ?
C52 C56 C58 111.59(18) . . ?
C52 C56 C57 112.22(18) . . ?
C58 C56 C57 110.05(19) . . ?
C52 C56 H56 107.6 . . ?
C58 C56 H56 107.6 . . ?
C57 C56 H56 107.6 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N45 C1 N42 C43 -0.6(2) . . . . ?
Ga1 C1 N42 C43 -178.60(14) . . . . ?
N45 C1 N42 C36 -174.77(16) . . . . ?
Ga1 C1 N42 C36 7.2(3) . . . . ?
N42 C1 N45 C44 0.8(2) . . . . ?
Ga1 C1 N45 C44 179.10(14) . . . . ?
N42 C1 N45 C47 176.61(16) . . . . ?
Ga1 C1 N45 C47 -5.1(3) . . . . ?
C14 N13 C17 N16 0.5(2) . . . . ?
C7 N13 C17 N16 -176.32(16) . . . . ?
C14 N13 C17 Ga2 -176.38(14) . . . . ?
C7 N13 C17 Ga2 6.8(3) . . . . ?
C15 N16 C17 N13 -0.9(2) . . . . ?
C18 N16 C17 N13 176.26(16) . . . . ?
C15 N16 C17 Ga2 176.27(13) . . . . ?
C18 N16 C17 Ga2 -6.5(3) . . . . ?
C11 C12 C7 C8 2.7(3) . . . . ?
C33 C12 C7 C8 -175.19(17) . . . . ?
C11 C12 C7 N13 -174.04(16) . . . . ?
C33 C12 C7 N13 8.1(3) . . . . ?
C17 N13 C7 C12 -106.4(2) . . . . ?
C14 N13 C7 C12 77.1(2) . . . . ?
C17 N13 C7 C8 76.7(2) . . . . ?
C14 N13 C7 C8 -99.8(2) . . . . ?
C1 N42 C36 C41 -89.9(2) . . . . ?
C43 N42 C36 C41 96.5(2) . . . . ?
C1 N42 C36 C37 92.4(2) . . . . ?
C43 N42 C36 C37 -81.2(2) . . . . ?
C17 N13 C14 C15 0.1(2) . . . . ?
C7 N13 C14 C15 177.17(16) . . . . ?
C37 C36 C41 C40 1.7(3) . . . . ?
N42 C36 C41 C40 -175.81(16) . . . . ?
C37 C36 C41 C62 -178.66(17) . . . . ?
N42 C36 C41 C62 3.8(3) . . . . ?
C17 N16 C18 C19 93.6(2) . . . . ?
C15 N16 C18 C19 -89.5(2) . . . . ?
C17 N16 C18 C23 -89.9(2) . . . . ?
C15 N16 C18 C23 87.0(2) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N16 C18 C19 C20 177.72(16) . . . . ?
C23 C18 C19 C24 -174.82(18) . . . . ?
N16 C18 C19 C24 1.5(3) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
N42 C36 C37 C38 176.73(15) . . . . ?
C41 C36 C37 C59 177.44(17) . . . . ?
N42 C36 C37 C59 -5.0(2) . . . . ?
C19 C18 C23 C22 -1.3(3) . . . . ?
N16 C18 C23 C22 -177.58(16) . . . . ?
C19 C18 C23 C27 175.41(18) . . . . ?
N16 C18 C23 C27 -0.9(3) . . . . ?
C36 C41 C40 C39 -1.3(3) . . . . ?
C62 C41 C40 C39 179.06(17) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C33 C12 C11 C10 177.87(17) . . . . ?
C12 C7 C8 C9 -3.4(3) . . . . ?
N13 C7 C8 C9 173.30(16) . . . . ?
C12 C7 C8 C30 176.54(17) . . . . ?
N13 C7 C8 C30 -6.7(3) . . . . ?
C1 N45 C47 C52 102.9(2) . . . . ?
C44 N45 C47 C52 -81.8(2) . . . . ?
C1 N45 C47 C48 -80.6(2) . . . . ?
C44 N45 C47 C48 94.7(2) . . . . ?
C48 C47 C52 C51 -1.2(3) . . . . ?
N45 C47 C52 C51 175.05(16) . . . . ?
C48 C47 C52 C56 179.02(18) . . . . ?
N45 C47 C52 C56 -4.7(3) . . . . ?
C50 C51 C52 C47 0.4(3) . . . . ?
C50 C51 C52 C56 -179.86(19) . . . . ?
N13 C14 C15 N16 -0.6(2) . . . . ?
C17 N16 C15 C14 1.0(2) . . . . ?
C18 N16 C15 C14 -176.32(17) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C30 C8 C9 C10 -178.36(18) . . . . ?
C41 C40 C39 C38 0.0(3) . . . . ?
C11 C12 C33 C35 56.4(2) . . . . ?
C7 C12 C33 C35 -125.77(19) . . . . ?
C11 C12 C33 C34 -66.9(2) . . . . ?
C7 C12 C33 C34 110.9(2) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C18 C23 C22 C21 0.2(3) . . . . ?
C27 C23 C22 C21 -176.56(19) . . . . ?
C52 C47 C48 C49 0.8(3) . . . . ?
N45 C47 C48 C49 -175.47(17) . . . . ?
C52 C47 C48 C53 178.78(18) . . . . ?
N45 C47 C48 C53 2.5(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C12 C11 C10 C9 -1.6(3) . . . . ?
C40 C39 C38 C37 0.9(3) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C59 C37 C38 C39 -178.82(17) . . . . ?
C36 C37 C59 C61 132.2(2) . . . . ?
C38 C37 C59 C61 -49.6(2) . . . . ?
C36 C37 C59 C60 -103.4(2) . . . . ?
C38 C37 C59 C60 74.8(2) . . . . ?
C1 N42 C43 C44 0.1(2) . . . . ?
C36 N42 C43 C44 174.66(17) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C24 C19 C20 C21 175.92(18) . . . . ?
C36 C41 C62 C64 123.72(19) . . . . ?
C40 C41 C62 C64 -56.6(2) . . . . ?
C36 C41 C62 C63 -113.0(2) . . . . ?
C40 C41 C62 C63 66.6(2) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C53 C48 C49 C50 -177.55(19) . . . . ?
N42 C43 C44 N45 0.4(2) . . . . ?
C1 N45 C44 C43 -0.8(2) . . . . ?
C47 N45 C44 C43 -176.72(18) . . . . ?
C9 C8 C30 C31 -78.7(3) . . . . ?
C7 C8 C30 C31 101.3(2) . . . . ?
C9 C8 C30 C32 45.7(2) . . . . ?
C7 C8 C30 C32 -134.29(19) . . . . ?
C18 C19 C24 C25 104.3(2) . . . . ?
C20 C19 C24 C25 -71.9(2) . . . . ?
C18 C19 C24 C26 -131.9(2) . . . . ?
C20 C19 C24 C26 52.0(3) . . . . ?
C22 C23 C27 C28 -33.8(3) . . . . ?
C18 C23 C27 C28 149.58(19) . . . . ?
C22 C23 C27 C29 89.1(2) . . . . ?
C18 C23 C27 C29 -87.5(2) . . . . ?
C48 C49 C50 C51 -1.2(3) . . . . ?
C52 C51 C50 C49 0.8(3) . . . . ?
C49 C48 C53 C55 -34.4(3) . . . . ?
C47 C48 C53 C55 147.7(2) . . . . ?
C49 C48 C53 C54 90.7(3) . . . . ?
C47 C48 C53 C54 -87.2(3) . . . . ?
C47 C52 C56 C58 93.2(2) . . . . ?
C51 C52 C56 C58 -86.5(2) . . . . ?
C47 C52 C56 C57 -142.71(19) . . . . ?
C51 C52 C56 C57 37.5(3) . . . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2008675'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H15 Ga N2'
_chemical_formula_sum            'C7 H15 Ga N2'
_chemical_formula_weight         196.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.49530(10)
_cell_length_b                   15.4509(3)
_cell_length_c                   8.4772(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.862(2)
_cell_angle_gamma                90
_cell_volume                     953.14(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    6692
_cell_measurement_theta_min      5.7460
_cell_measurement_theta_max      76.5650

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    3.431
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            9982
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.727
_diffrn_reflns_theta_max         77.466
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1998
_reflns_number_gt                1875
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.7867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1998
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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 0.70243(3) 0.63891(2) 0.84615(3) 0.02807(13) Uani 1 1 d . . . . .
N1 N 0.7359(2) 0.54402(10) 0.54030(19) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.7204(3) 0.53704(12) 0.6951(2) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.7351(2) 0.45138(10) 0.72672(19) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.7614(3) 0.46375(12) 0.4752(2) 0.0205(4) Uani 1 1 d . . . . .
C5 C 0.7830(3) 0.45317(15) 0.3063(2) 0.0283(4) Uani 1 1 d . . . . .
H5A H 0.6731 0.4722 0.2309 0.042 Uiso 1 1 calc R U . . .
H5B H 0.8045 0.3933 0.2868 0.042 Uiso 1 1 calc R U . . .
H5C H 0.8854 0.4871 0.2923 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7346(3) 0.62616(13) 0.4544(3) 0.0287(5) Uani 1 1 d . . . . .
H4A H 0.6791 0.6700 0.5072 0.043 Uiso 1 1 calc R U . . .
H4B H 0.6653 0.6198 0.3441 0.043 Uiso 1 1 calc R U . . .
H4C H 0.8584 0.6426 0.4557 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7604(2) 0.40514(12) 0.5934(2) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.7316(3) 0.41160(15) 0.8825(3) 0.0316(5) Uani 1 1 d . . . . .
H7A H 0.8498 0.3870 0.9303 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6400 0.3669 0.8655 0.047 Uiso 1 1 calc R U . . .
H7C H 0.7029 0.4548 0.9540 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7803(3) 0.30905(13) 0.5955(3) 0.0306(4) Uani 1 1 d . . . . .
H6A H 0.8872 0.2927 0.6774 0.046 Uiso 1 1 calc R U . . .
H6B H 0.7932 0.2895 0.4912 0.046 Uiso 1 1 calc R U . . .
H6C H 0.6733 0.2830 0.6191 0.046 Uiso 1 1 calc R U . . .
H2 H 0.878(5) 0.678(2) 0.861(4) 0.062(10) Uiso 1 1 d . . . . .
H1 H 0.562(4) 0.699(2) 0.760(4) 0.054(9) Uiso 1 1 d . . . . .
H3 H 0.653(5) 0.603(3) 1.000(5) 0.076(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C1 2.0541(19) . ?
Ga1 H2 1.42(4) . ?
Ga1 H1 1.46(3) . ?
Ga1 H3 1.54(4) . ?
N1 C1 1.349(2) . ?
N1 C2 1.389(2) . ?
N1 C4 1.462(2) . ?
C1 N2 1.350(2) . ?
N2 C3 1.388(2) . ?
N2 C7 1.462(2) . ?
C2 C3 1.352(3) . ?
C2 C5 1.487(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 C6 1.492(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
C1 Ga1 H2 100.4(15) . . ?
C1 Ga1 H1 109.0(13) . . ?
H2 Ga1 H1 108(2) . . ?
C1 Ga1 H3 108.6(15) . . ?
H2 Ga1 H3 119(2) . . ?
H1 Ga1 H3 111(2) . . ?
C1 N1 C2 111.54(15) . . ?
C1 N1 C4 124.19(17) . . ?
C2 N1 C4 124.21(16) . . ?
N1 C1 N2 104.48(16) . . ?
N1 C1 Ga1 125.38(14) . . ?
N2 C1 Ga1 129.92(14) . . ?
C1 N2 C3 111.30(16) . . ?
C1 N2 C7 125.00(17) . . ?
C3 N2 C7 123.67(17) . . ?
C3 C2 N1 106.13(16) . . ?
C3 C2 C5 131.35(18) . . ?
N1 C2 C5 122.52(17) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 N2 106.55(16) . . ?
C2 C3 C6 131.09(18) . . ?
N2 C3 C6 122.36(17) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.5(2) . . . . ?
C4 N1 C1 N2 -177.79(17) . . . . ?
C2 N1 C1 Ga1 174.71(13) . . . . ?
C4 N1 C1 Ga1 -2.6(3) . . . . ?
N1 C1 N2 C3 0.3(2) . . . . ?
Ga1 C1 N2 C3 -174.54(14) . . . . ?
N1 C1 N2 C7 178.24(17) . . . . ?
Ga1 C1 N2 C7 3.4(3) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C4 N1 C2 C3 177.75(18) . . . . ?
C1 N1 C2 C5 -179.81(16) . . . . ?
C4 N1 C2 C5 -2.5(3) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
C5 C2 C3 N2 -179.95(19) . . . . ?
N1 C2 C3 C6 179.57(19) . . . . ?
C5 C2 C3 C6 -0.2(3) . . . . ?
C1 N2 C3 C2 -0.1(2) . . . . ?
C7 N2 C3 C2 -178.03(18) . . . . ?
C1 N2 C3 C6 -179.87(17) . . . . ?
C7 N2 C3 C6 2.2(3) . . . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.095

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2008679'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H82 Ga2 N4'
_chemical_formula_sum            'C54 H82 Ga2 N4'
_chemical_formula_weight         926.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6504(2)
_cell_length_b                   15.3371(3)
_cell_length_c                   15.5035(3)
_cell_angle_alpha                63.215(2)
_cell_angle_beta                 86.682(2)
_cell_angle_gamma                83.655(2)
_cell_volume                     2668.69(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    24795
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      77.2520

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    1.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            53609
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11140
_reflns_number_gt                9972
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+0.4159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11140
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.20046(2) 0.86269(2) 0.25898(2) 0.02563(9) Uani 1 1 d . . . . .
Ga2 Ga 0.75712(2) 0.63272(2) 0.71534(2) 0.03340(10) Uani 1 1 d . . . . .
H2 H 0.664(4) 0.655(3) 0.649(3) 0.095(13) Uiso 1 1 d . . . . .
N9 N 0.23781(11) 0.75301(11) 0.13722(10) 0.0236(3) Uani 1 1 d . . . . .
N12 N 0.32318(11) 0.67431(11) 0.27179(11) 0.0235(3) Uani 1 1 d . . . . .
N38 N 0.83979(11) 0.82607(11) 0.68455(12) 0.0263(3) Uani 1 1 d . . . . .
N41 N 0.68364(11) 0.80752(11) 0.75270(12) 0.0272(3) Uani 1 1 d . . . . .
C13 C 0.25610(13) 0.75232(12) 0.22134(12) 0.0228(3) Uani 1 1 d . . . . .
C42 C 0.76298(13) 0.76581(13) 0.71880(13) 0.0256(3) Uani 1 1 d . . . . .
C14 C 0.36097(13) 0.64567(13) 0.36749(12) 0.0242(3) Uani 1 1 d . . . . .
C32 C 0.93983(13) 0.80527(13) 0.64456(14) 0.0266(3) Uani 1 1 d . . . . .
C15 C 0.45360(13) 0.68268(13) 0.37762(13) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.16053(14) 0.81882(13) 0.06681(13) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.253(2) 0.845(2) 0.348(2) 0.042(7) Uiso 1 1 d . . . . .
C19 C 0.30468(13) 0.58013(13) 0.44575(13) 0.0260(3) Uani 1 1 d . . . . .
C18 C 0.34320(15) 0.55223(14) 0.53790(13) 0.0293(4) Uani 1 1 d . . . . .
H18 H 0.3065 0.5102 0.5918 0.035 Uiso 1 1 calc R U . . .
C33 C 0.94862(14) 0.83722(14) 0.54504(14) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.36186(14) 0.61856(13) 0.21795(13) 0.0268(3) Uani 1 1 d . . . . .
H11A H 0.3525 0.5494 0.2552 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4363 0.6261 0.2001 0.032 Uiso 1 1 calc R U . . .
C17 C 0.43555(15) 0.58625(14) 0.55046(13) 0.0297(4) Uani 1 1 d . . . . .
H17 H 0.4610 0.5657 0.6124 0.036 Uiso 1 1 calc R U . . .
C39 C 0.81525(14) 0.91738(13) 0.69466(15) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.8127 0.9746 0.6322 0.035 Uiso 1 1 calc R U . . .
H39B H 0.8673 0.9237 0.7346 0.035 Uiso 1 1 calc R U . . .
C16 C 0.49016(14) 0.65081(14) 0.47110(14) 0.0287(4) Uani 1 1 d . . . . .
H16 H 0.5519 0.6731 0.4804 0.034 Uiso 1 1 calc R U . . .
C4 C 0.05417(15) 0.79677(14) 0.07999(14) 0.0292(4) Uani 1 1 d . . . . .
C23 C 0.20339(14) 0.54274(14) 0.43182(13) 0.0279(4) Uani 1 1 d . . . . .
H23 H 0.2058 0.5483 0.3662 0.033 Uiso 1 1 calc R U . . .
C43 C 0.59067(14) 0.75947(14) 0.80015(14) 0.0285(4) Uani 1 1 d . . . . .
C10 C 0.29055(15) 0.66633(14) 0.12878(13) 0.0286(4) Uani 1 1 d . . . . .
H10A H 0.3322 0.6853 0.0696 0.034 Uiso 1 1 calc R U . . .
H10B H 0.2393 0.6228 0.1309 0.034 Uiso 1 1 calc R U . . .
H10 H 0.083(2) 0.859(2) 0.270(2) 0.044(7) Uiso 1 1 d . . . . .
C44 C 0.59560(14) 0.69494(14) 0.89925(15) 0.0303(4) Uani 1 1 d . . . . .
C37 C 1.02443(14) 0.75462(13) 0.70842(14) 0.0273(4) Uani 1 1 d . . . . .
C36 C 1.11909(14) 0.73159(15) 0.66817(15) 0.0319(4) Uani 1 1 d . . . . .
H36 H 1.1761 0.6962 0.7084 0.038 Uiso 1 1 calc R U . . .
C58 C 1.01577(15) 0.72334(15) 0.81607(14) 0.0310(4) Uani 1 1 d . . . . .
H58 H 0.9532 0.7610 0.8270 0.037 Uiso 1 1 calc R U . . .
C55 C 0.85779(14) 0.89433(14) 0.47551(14) 0.0301(4) Uani 1 1 d . . . . .
H55 H 0.7998 0.9105 0.5121 0.036 Uiso 1 1 calc R U . . .
C20 C 0.51094(14) 0.75723(14) 0.29137(13) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.4688 0.7753 0.2337 0.034 Uiso 1 1 calc R U . . .
C8 C 0.19621(16) 0.89931(14) -0.01413(13) 0.0301(4) Uani 1 1 d . . . . .
H8 H 0.862(2) 0.612(2) 0.676(2) 0.052(8) Uiso 1 1 d . . . . .
C47 C 0.41269(15) 0.72508(16) 0.79224(16) 0.0345(4) Uani 1 1 d . . . . .
H47 H 0.3512 0.7350 0.7577 0.041 Uiso 1 1 calc R U . . .
C26 C 0.01630(15) 0.70842(15) 0.16694(15) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.0741 0.6805 0.2139 0.040 Uiso 1 1 calc R U . . .
C48 C 0.49954(14) 0.77736(14) 0.74534(15) 0.0301(4) Uani 1 1 d . . . . .
C46 C 0.41665(15) 0.65888(16) 0.88905(17) 0.0364(4) Uani 1 1 d . . . . .
H46 H 0.3585 0.6239 0.9185 0.044 Uiso 1 1 calc R U . . .
C49 C 0.69096(16) 0.68197(16) 0.96038(16) 0.0355(4) Uani 1 1 d . . . . .
H49 H 0.7501 0.7107 0.9165 0.043 Uiso 1 1 calc R U . . .
C25 C 0.19385(15) 0.43541(15) 0.50159(15) 0.0328(4) Uani 1 1 d . . . . .
H25A H 0.2566 0.3964 0.4969 0.049 Uiso 1 1 calc R U . . .
H25B H 0.1326 0.4140 0.4855 0.049 Uiso 1 1 calc R U . . .
H25C H 0.1863 0.4282 0.5664 0.049 Uiso 1 1 calc R U . . .
C52 C 0.49151(15) 0.85203(16) 0.64007(15) 0.0337(4) Uani 1 1 d . . . . .
H52 H 0.5636 0.8674 0.6154 0.040 Uiso 1 1 calc R U . . .
C35 C 1.12956(15) 0.76029(16) 0.57019(15) 0.0349(4) Uani 1 1 d . . . . .
H35 H 1.1931 0.7440 0.5452 0.042 Uiso 1 1 calc R U . . .
C34 C 1.04526(15) 0.81348(15) 0.50872(14) 0.0320(4) Uani 1 1 d . . . . .
H34 H 1.0533 0.8335 0.4427 0.038 Uiso 1 1 calc R U . . .
C40 C 0.70541(15) 0.90393(15) 0.74371(17) 0.0350(4) Uani 1 1 d . . . . .
H40A H 0.7072 0.9031 0.8065 0.042 Uiso 1 1 calc R U . . .
H40B H 0.6526 0.9554 0.7041 0.042 Uiso 1 1 calc R U . . .
C45 C 0.50664(15) 0.64415(15) 0.94265(16) 0.0341(4) Uani 1 1 d . . . . .
H45 H 0.5079 0.6002 1.0080 0.041 Uiso 1 1 calc R U . . .
C29 C 0.31128(17) 0.92243(15) -0.02762(15) 0.0352(4) Uani 1 1 d . . . . .
H29 H 0.3496 0.8771 0.0315 0.042 Uiso 1 1 calc R U . . .
C22 C 0.51931(17) 0.85000(16) 0.30238(17) 0.0397(5) Uani 1 1 d . . . . .
H22A H 0.4495 0.8769 0.3106 0.059 Uiso 1 1 calc R U . . .
H22B H 0.5522 0.8972 0.2456 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5615 0.8344 0.3579 0.059 Uiso 1 1 calc R U . . .
C21 C 0.62138(16) 0.71389(16) 0.27602(16) 0.0381(4) Uani 1 1 d . . . . .
H21A H 0.6647 0.6967 0.3312 0.057 Uiso 1 1 calc R U . . .
H21B H 0.6540 0.7615 0.2193 0.057 Uiso 1 1 calc R U . . .
H21C H 0.6146 0.6563 0.2679 0.057 Uiso 1 1 calc R U . . .
C24 C 0.10471(15) 0.60631(15) 0.43920(16) 0.0354(4) Uani 1 1 d . . . . .
H24A H 0.0987 0.6006 0.5035 0.053 Uiso 1 1 calc R U . . .
H24B H 0.0426 0.5847 0.4249 0.053 Uiso 1 1 calc R U . . .
H24C H 0.1109 0.6735 0.3939 0.053 Uiso 1 1 calc R U . . .
C6 C 0.01546(18) 0.93874(17) -0.07311(16) 0.0411(5) Uani 1 1 d . . . . .
H66 H -0.0335 0.9793 -0.1204 0.049 Uiso 1 1 calc R U . . .
H6 H 0.728(2) 0.572(2) 0.817(2) 0.042(7) Uiso 1 1 d . . . . .
C7 C 0.12060(19) 0.95863(15) -0.08406(15) 0.0375(4) Uani 1 1 d . . . . .
H77 H 0.1415 1.0125 -0.1389 0.045 Uiso 1 1 calc R U . . .
H7 H 0.241(3) 0.948(3) 0.179(3) 0.074(10) Uiso 1 1 d . . . . .
C5 C -0.01737(16) 0.85903(17) 0.00770(16) 0.0378(4) Uani 1 1 d . . . . .
H5 H -0.0884 0.8466 0.0141 0.045 Uiso 1 1 calc R U . . .
C57 C 0.89225(17) 0.99074(17) 0.39544(18) 0.0437(5) Uani 1 1 d . . . . .
H57A H 0.9162 1.0293 0.4237 0.066 Uiso 1 1 calc R U . . .
H57B H 0.8331 1.0265 0.3540 0.066 Uiso 1 1 calc R U . . .
H57C H 0.9491 0.9769 0.3584 0.066 Uiso 1 1 calc R U . . .
C28 C -0.08056(16) 0.73754(19) 0.21581(17) 0.0423(5) Uani 1 1 d . . . . .
H28A H -0.0637 0.7873 0.2329 0.064 Uiso 1 1 calc R U . . .
H28B H -0.0993 0.6811 0.2731 0.064 Uiso 1 1 calc R U . . .
H28C H -0.1394 0.7625 0.1721 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3218(2) 1.02700(17) -0.04359(17) 0.0435(5) Uani 1 1 d . . . . .
H31A H 0.2870 1.0729 -0.1024 0.065 Uiso 1 1 calc R U . . .
H31B H 0.3957 1.0376 -0.0480 0.065 Uiso 1 1 calc R U . . .
H31C H 0.2894 1.0362 0.0096 0.065 Uiso 1 1 calc R U . . .
C27 C -0.00924(19) 0.62923(18) 0.13899(19) 0.0442(5) Uani 1 1 d . . . . .
H27A H -0.0676 0.6541 0.0947 0.066 Uiso 1 1 calc R U . . .
H27B H -0.0282 0.5726 0.1959 0.066 Uiso 1 1 calc R U . . .
H27C H 0.0520 0.6113 0.1088 0.066 Uiso 1 1 calc R U . . .
C56 C 0.81530(19) 0.83301(18) 0.43286(19) 0.0453(5) Uani 1 1 d . . . . .
H56A H 0.8712 0.8146 0.3980 0.068 Uiso 1 1 calc R U . . .
H56B H 0.7580 0.8707 0.3897 0.068 Uiso 1 1 calc R U . . .
H56C H 0.7898 0.7750 0.4840 0.068 Uiso 1 1 calc R U . . .
C54 C 0.42818(19) 0.94694(18) 0.63140(17) 0.0456(5) Uani 1 1 d . . . . .
H54A H 0.3578 0.9332 0.6573 0.068 Uiso 1 1 calc R U . . .
H54B H 0.4238 0.9942 0.5646 0.068 Uiso 1 1 calc R U . . .
H54C H 0.4633 0.9728 0.6669 0.068 Uiso 1 1 calc R U . . .
C60 C 1.11232(18) 0.7466(2) 0.85383(17) 0.0442(5) Uani 1 1 d . . . . .
H60A H 1.1735 0.7045 0.8518 0.066 Uiso 1 1 calc R U . . .
H60B H 1.0990 0.7362 0.9192 0.066 Uiso 1 1 calc R U . . .
H60C H 1.1252 0.8138 0.8142 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3629(2) 0.90589(18) -0.11148(19) 0.0489(6) Uani 1 1 d . . . . .
H30A H 0.3592 0.8389 -0.0987 0.073 Uiso 1 1 calc R U . . .
H30B H 0.4359 0.9196 -0.1182 0.073 Uiso 1 1 calc R U . . .
H30C H 0.3258 0.9487 -0.1701 0.073 Uiso 1 1 calc R U . . .
C59 C 0.9986(2) 0.61496(18) 0.87255(17) 0.0473(5) Uani 1 1 d . . . . .
H59A H 0.9366 0.6021 0.8489 0.071 Uiso 1 1 calc R U . . .
H59B H 0.9888 0.5985 0.9398 0.071 Uiso 1 1 calc R U . . .
H59C H 1.0596 0.5760 0.8645 0.071 Uiso 1 1 calc R U . . .
C51 C 0.6657(2) 0.7387(2) 1.0200(2) 0.0493(6) Uani 1 1 d . . . . .
H51A H 0.6457 0.8065 0.9776 0.074 Uiso 1 1 calc R U . . .
H51B H 0.7275 0.7337 1.0557 0.074 Uiso 1 1 calc R U . . .
H51C H 0.6083 0.7116 1.0640 0.074 Uiso 1 1 calc R U . . .
C50 C 0.72699(19) 0.57431(18) 1.02595(19) 0.0457(5) Uani 1 1 d . . . . .
H50A H 0.6717 0.5453 1.0721 0.069 Uiso 1 1 calc R U . . .
H50B H 0.7902 0.5704 1.0594 0.069 Uiso 1 1 calc R U . . .
H50C H 0.7416 0.5397 0.9875 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4413(3) 0.8143(2) 0.5780(2) 0.0560(6) Uani 1 1 d . . . . .
H53A H 0.4783 0.7526 0.5874 0.084 Uiso 1 1 calc R U . . .
H53B H 0.4458 0.8609 0.5112 0.084 Uiso 1 1 calc R U . . .
H53C H 0.3679 0.8056 0.5964 0.084 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 C13 2.0690(17) . ?
Ga1 H3 1.47(3) . ?
Ga1 H10 1.49(3) . ?
Ga1 H7 1.46(4) . ?
Ga2 C42 2.0755(18) . ?
Ga2 H2 1.51(4) . ?
Ga2 H8 1.49(3) . ?
Ga2 H6 1.48(3) . ?
N9 C13 1.333(2) . ?
N9 C3 1.442(2) . ?
N9 C10 1.477(2) . ?
N12 C13 1.331(2) . ?
N12 C14 1.439(2) . ?
N12 C11 1.473(2) . ?
N38 C42 1.333(2) . ?
N38 C32 1.444(2) . ?
N38 C39 1.476(2) . ?
N41 C42 1.339(2) . ?
N41 C43 1.439(2) . ?
N41 C40 1.477(2) . ?
C14 C19 1.396(3) . ?
C14 C15 1.403(2) . ?
C32 C33 1.394(3) . ?
C32 C37 1.405(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.521(3) . ?
C3 C8 1.401(3) . ?
C3 C4 1.405(3) . ?
C19 C18 1.395(2) . ?
C19 C23 1.524(2) . ?
C18 C17 1.388(3) . ?
C18 H18 0.9300 . ?
C33 C34 1.397(3) . ?
C33 C55 1.523(2) . ?
C11 C10 1.532(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 C16 1.388(3) . ?
C17 H17 0.9300 . ?
C39 C40 1.533(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C16 H16 0.9300 . ?
C4 C5 1.396(3) . ?
C4 C26 1.518(3) . ?
C23 C25 1.523(3) . ?
C23 C24 1.529(3) . ?
C23 H23 0.9800 . ?
C43 C48 1.400(3) . ?
C43 C44 1.404(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C44 C45 1.400(3) . ?
C44 C49 1.517(3) . ?
C37 C36 1.402(3) . ?
C37 C58 1.515(3) . ?
C36 C35 1.381(3) . ?
C36 H36 0.9300 . ?
C58 C59 1.524(3) . ?
C58 C60 1.526(3) . ?
C58 H58 0.9800 . ?
C55 C56 1.524(3) . ?
C55 C57 1.531(3) . ?
C55 H55 0.9800 . ?
C20 C22 1.523(3) . ?
C20 C21 1.533(3) . ?
C20 H20 0.9800 . ?
C8 C7 1.399(3) . ?
C8 C29 1.517(3) . ?
C47 C46 1.382(3) . ?
C47 C48 1.398(3) . ?
C47 H47 0.9300 . ?
C26 C27 1.531(3) . ?
C26 C28 1.533(3) . ?
C26 H26 0.9800 . ?
C48 C52 1.515(3) . ?
C46 C45 1.386(3) . ?
C46 H46 0.9300 . ?
C49 C50 1.530(3) . ?
C49 C51 1.531(3) . ?
C49 H49 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C52 C53 1.523(3) . ?
C52 C54 1.535(3) . ?
C52 H52 0.9800 . ?
C35 C34 1.391(3) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C45 H45 0.9300 . ?
C29 C31 1.529(3) . ?
C29 C30 1.531(3) . ?
C29 H29 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 C7 1.381(3) . ?
C6 C5 1.381(3) . ?
C6 H66 0.9300 . ?
C7 H77 0.9300 . ?
C5 H5 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
C13 Ga1 H3 108.9(11) . . ?
C13 Ga1 H10 105.4(11) . . ?
H3 Ga1 H10 113.3(15) . . ?
C13 Ga1 H7 101.4(15) . . ?
H3 Ga1 H7 108.6(18) . . ?
H10 Ga1 H7 118.2(18) . . ?
C42 Ga2 H2 101.7(17) . . ?
C42 Ga2 H8 106.1(12) . . ?
H2 Ga2 H8 114(2) . . ?
C42 Ga2 H6 99.3(11) . . ?
H2 Ga2 H6 111.6(19) . . ?
H8 Ga2 H6 120.5(16) . . ?
C13 N9 C3 125.79(14) . . ?
C13 N9 C10 113.01(14) . . ?
C3 N9 C10 120.28(14) . . ?
C13 N12 C14 126.03(15) . . ?
C13 N12 C11 113.13(14) . . ?
C14 N12 C11 120.79(13) . . ?
C42 N38 C32 124.98(15) . . ?
C42 N38 C39 113.24(14) . . ?
C32 N38 C39 121.74(14) . . ?
C42 N41 C43 123.13(15) . . ?
C42 N41 C40 113.17(15) . . ?
C43 N41 C40 123.51(15) . . ?
N12 C13 N9 108.57(15) . . ?
N12 C13 Ga1 126.43(13) . . ?
N9 C13 Ga1 124.73(12) . . ?
N38 C42 N41 108.65(15) . . ?
N38 C42 Ga2 127.69(13) . . ?
N41 C42 Ga2 123.57(13) . . ?
C19 C14 C15 123.27(16) . . ?
C19 C14 N12 117.99(15) . . ?
C15 C14 N12 118.73(15) . . ?
C33 C32 C37 123.14(16) . . ?
C33 C32 N38 118.91(15) . . ?
C37 C32 N38 117.94(16) . . ?
C16 C15 C14 117.29(16) . . ?
C16 C15 C20 120.48(16) . . ?
C14 C15 C20 122.19(16) . . ?
C8 C3 C4 123.05(16) . . ?
C8 C3 N9 118.24(16) . . ?
C4 C3 N9 118.63(16) . . ?
C18 C19 C14 117.21(16) . . ?
C18 C19 C23 121.08(16) . . ?
C14 C19 C23 121.69(16) . . ?
C17 C18 C19 121.00(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C32 C33 C34 117.67(16) . . ?
C32 C33 C55 123.17(16) . . ?
C34 C33 C55 119.15(17) . . ?
N12 C11 C10 102.08(13) . . ?
N12 C11 H11A 111.4 . . ?
C10 C11 H11A 111.4 . . ?
N12 C11 H11B 111.4 . . ?
C10 C11 H11B 111.4 . . ?
H11A C11 H11B 109.2 . . ?
C16 C17 C18 120.37(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N38 C39 C40 102.58(14) . . ?
N38 C39 H39A 111.3 . . ?
C40 C39 H39A 111.3 . . ?
N38 C39 H39B 111.3 . . ?
C40 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C17 C16 C15 120.83(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C5 C4 C3 117.09(18) . . ?
C5 C4 C26 120.05(18) . . ?
C3 C4 C26 122.84(16) . . ?
C25 C23 C19 113.02(15) . . ?
C25 C23 C24 110.24(16) . . ?
C19 C23 C24 111.12(16) . . ?
C25 C23 H23 107.4 . . ?
C19 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C48 C43 C44 122.56(17) . . ?
C48 C43 N41 118.75(17) . . ?
C44 C43 N41 118.69(16) . . ?
N9 C10 C11 101.99(14) . . ?
N9 C10 H10A 111.4 . . ?
C11 C10 H10A 111.4 . . ?
N9 C10 H10B 111.4 . . ?
C11 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
C45 C44 C43 117.76(17) . . ?
C45 C44 C49 119.68(19) . . ?
C43 C44 C49 122.52(17) . . ?
C36 C37 C32 116.67(17) . . ?
C36 C37 C58 120.33(16) . . ?
C32 C37 C58 122.98(16) . . ?
C35 C36 C37 121.52(17) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C37 C58 C59 111.55(17) . . ?
C37 C58 C60 111.81(17) . . ?
C59 C58 C60 110.70(18) . . ?
C37 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C60 C58 H58 107.5 . . ?
C33 C55 C56 111.41(16) . . ?
C33 C55 C57 110.96(15) . . ?
C56 C55 C57 110.83(19) . . ?
C33 C55 H55 107.8 . . ?
C56 C55 H55 107.8 . . ?
C57 C55 H55 107.8 . . ?
C15 C20 C22 111.06(16) . . ?
C15 C20 C21 111.50(15) . . ?
C22 C20 C21 110.51(16) . . ?
C15 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C7 C8 C3 117.01(19) . . ?
C7 C8 C29 120.38(18) . . ?
C3 C8 C29 122.60(16) . . ?
C46 C47 C48 121.19(18) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C4 C26 C27 111.25(18) . . ?
C4 C26 C28 111.54(17) . . ?
C27 C26 C28 110.22(18) . . ?
C4 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C47 C48 C43 117.37(19) . . ?
C47 C48 C52 120.00(17) . . ?
C43 C48 C52 122.61(17) . . ?
C47 C46 C45 120.52(18) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C44 C49 C50 113.10(18) . . ?
C44 C49 C51 109.54(17) . . ?
C50 C49 C51 110.6(2) . . ?
C44 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C52 C53 112.77(19) . . ?
C48 C52 C54 109.77(17) . . ?
C53 C52 C54 110.0(2) . . ?
C48 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C36 C35 C34 120.14(17) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C34 C33 120.77(18) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N41 C40 C39 102.34(14) . . ?
N41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
N41 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C8 C29 C31 111.90(17) . . ?
C8 C29 C30 110.57(19) . . ?
C31 C29 C30 110.43(18) . . ?
C8 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C6 C5 120.40(18) . . ?
C7 C6 H66 119.8 . . ?
C5 C6 H66 119.8 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H77 119.4 . . ?
C8 C7 H77 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N12 C13 N9 -178.39(15) . . . . ?
C11 N12 C13 N9 4.3(2) . . . . ?
C14 N12 C13 Ga1 7.4(2) . . . . ?
C11 N12 C13 Ga1 -169.94(12) . . . . ?
C3 N9 C13 N12 172.47(16) . . . . ?
C10 N9 C13 N12 3.6(2) . . . . ?
C3 N9 C13 Ga1 -13.2(2) . . . . ?
C10 N9 C13 Ga1 177.89(12) . . . . ?
C32 N38 C42 N41 178.04(16) . . . . ?
C39 N38 C42 N41 0.4(2) . . . . ?
C32 N38 C42 Ga2 -5.4(3) . . . . ?
C39 N38 C42 Ga2 176.92(13) . . . . ?
C43 N41 C42 N38 -176.19(16) . . . . ?
C40 N41 C42 N38 -1.0(2) . . . . ?
C43 N41 C42 Ga2 7.1(2) . . . . ?
C40 N41 C42 Ga2 -177.68(14) . . . . ?
C13 N12 C14 C19 92.3(2) . . . . ?
C11 N12 C14 C19 -90.6(2) . . . . ?
C13 N12 C14 C15 -89.3(2) . . . . ?
C11 N12 C14 C15 87.8(2) . . . . ?
C42 N38 C32 C33 93.4(2) . . . . ?
C39 N38 C32 C33 -89.1(2) . . . . ?
C42 N38 C32 C37 -87.5(2) . . . . ?
C39 N38 C32 C37 90.0(2) . . . . ?
C19 C14 C15 C16 0.5(3) . . . . ?
N12 C14 C15 C16 -177.80(15) . . . . ?
C19 C14 C15 C20 -177.48(16) . . . . ?
N12 C14 C15 C20 4.2(2) . . . . ?
C13 N9 C3 C8 100.7(2) . . . . ?
C10 N9 C3 C8 -91.1(2) . . . . ?
C13 N9 C3 C4 -82.3(2) . . . . ?
C10 N9 C3 C4 85.8(2) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
N12 C14 C19 C18 179.22(15) . . . . ?
C15 C14 C19 C23 179.08(17) . . . . ?
N12 C14 C19 C23 -2.6(2) . . . . ?
C14 C19 C18 C17 -1.9(3) . . . . ?
C23 C19 C18 C17 179.92(17) . . . . ?
C37 C32 C33 C34 2.8(3) . . . . ?
N38 C32 C33 C34 -178.09(17) . . . . ?
C37 C32 C33 C55 -178.43(17) . . . . ?
N38 C32 C33 C55 0.6(3) . . . . ?
C13 N12 C11 C10 -9.66(19) . . . . ?
C14 N12 C11 C10 172.85(15) . . . . ?
C19 C18 C17 C16 1.5(3) . . . . ?
C42 N38 C39 C40 0.3(2) . . . . ?
C32 N38 C39 C40 -177.44(16) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C20 C15 C16 C17 177.04(17) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
N9 C3 C4 C5 -176.50(17) . . . . ?
C8 C3 C4 C26 178.86(18) . . . . ?
N9 C3 C4 C26 2.1(3) . . . . ?
C18 C19 C23 C25 -39.7(2) . . . . ?
C14 C19 C23 C25 142.26(17) . . . . ?
C18 C19 C23 C24 84.9(2) . . . . ?
C14 C19 C23 C24 -93.2(2) . . . . ?
C42 N41 C43 C48 -94.8(2) . . . . ?
C40 N41 C43 C48 90.5(2) . . . . ?
C42 N41 C43 C44 83.9(2) . . . . ?
C40 N41 C43 C44 -90.8(2) . . . . ?
C13 N9 C10 C11 -9.2(2) . . . . ?
C3 N9 C10 C11 -178.80(15) . . . . ?
N12 C11 C10 N9 10.41(17) . . . . ?
C48 C43 C44 C45 2.7(3) . . . . ?
N41 C43 C44 C45 -175.97(17) . . . . ?
C48 C43 C44 C49 -174.77(18) . . . . ?
N41 C43 C44 C49 6.5(3) . . . . ?
C33 C32 C37 C36 -3.7(3) . . . . ?
N38 C32 C37 C36 177.24(17) . . . . ?
C33 C32 C37 C58 177.65(17) . . . . ?
N38 C32 C37 C58 -1.4(3) . . . . ?
C32 C37 C36 C35 2.1(3) . . . . ?
C58 C37 C36 C35 -179.16(19) . . . . ?
C36 C37 C58 C59 -77.8(2) . . . . ?
C32 C37 C58 C59 100.8(2) . . . . ?
C36 C37 C58 C60 46.7(3) . . . . ?
C32 C37 C58 C60 -134.6(2) . . . . ?
C32 C33 C55 C56 -110.7(2) . . . . ?
C34 C33 C55 C56 68.0(2) . . . . ?
C32 C33 C55 C57 125.3(2) . . . . ?
C34 C33 C55 C57 -56.0(2) . . . . ?
C16 C15 C20 C22 -55.8(2) . . . . ?
C14 C15 C20 C22 122.12(19) . . . . ?
C16 C15 C20 C21 68.0(2) . . . . ?
C14 C15 C20 C21 -114.15(19) . . . . ?
C4 C3 C8 C7 -0.5(3) . . . . ?
N9 C3 C8 C7 176.32(17) . . . . ?
C4 C3 C8 C29 180.00(18) . . . . ?
N9 C3 C8 C29 -3.2(3) . . . . ?
C5 C4 C26 C27 70.9(2) . . . . ?
C3 C4 C26 C27 -107.7(2) . . . . ?
C5 C4 C26 C28 -52.6(3) . . . . ?
C3 C4 C26 C28 128.82(19) . . . . ?
C46 C47 C48 C43 0.4(3) . . . . ?
C46 C47 C48 C52 -177.86(19) . . . . ?
C44 C43 C48 C47 -2.5(3) . . . . ?
N41 C43 C48 C47 176.23(16) . . . . ?
C44 C43 C48 C52 175.76(18) . . . . ?
N41 C43 C48 C52 -5.5(3) . . . . ?
C48 C47 C46 C45 1.3(3) . . . . ?
C45 C44 C49 C50 48.5(3) . . . . ?
C43 C44 C49 C50 -134.0(2) . . . . ?
C45 C44 C49 C51 -75.3(2) . . . . ?
C43 C44 C49 C51 102.1(2) . . . . ?
C47 C48 C52 C53 -45.4(3) . . . . ?
C43 C48 C52 C53 136.4(2) . . . . ?
C47 C48 C52 C54 77.7(2) . . . . ?
C43 C48 C52 C54 -100.5(2) . . . . ?
C37 C36 C35 C34 0.1(3) . . . . ?
C36 C35 C34 C33 -1.1(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C55 C33 C34 C35 -179.16(19) . . . . ?
C42 N41 C40 C39 1.1(2) . . . . ?
C43 N41 C40 C39 176.30(17) . . . . ?
N38 C39 C40 N41 -0.8(2) . . . . ?
C47 C46 C45 C44 -1.0(3) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C49 C44 C45 C46 176.63(19) . . . . ?
C7 C8 C29 C31 55.6(3) . . . . ?
C3 C8 C29 C31 -124.9(2) . . . . ?
C7 C8 C29 C30 -67.9(2) . . . . ?
C3 C8 C29 C30 111.6(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C3 C8 C7 C6 0.4(3) . . . . ?
C29 C8 C7 C6 180.0(2) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C26 C4 C5 C6 -178.65(19) . . . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.089

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_15_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2008681'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H57 Ga N3'
_chemical_formula_sum            'C34 H57 Ga N3'
_chemical_formula_weight         577.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   13.71090(10)
_cell_length_b                   13.0468(2)
_cell_length_c                   18.9477(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.9240(10)
_cell_angle_gamma                90
_cell_volume                     3316.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    20143
_cell_measurement_theta_min      3.3090
_cell_measurement_theta_max      76.6690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            34887
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         77.486
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6940
_reflns_number_gt                6296
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.5352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6940
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.82514(2) 0.66898(2) 0.68797(2) 0.01883(7) Uani 1 1 d . . . . .
H1 H 0.9103(19) 0.633(2) 0.6571(14) 0.051(7) Uiso 1 1 d . . . . .
H2 H 0.8484(17) 0.6765(17) 0.7652(12) 0.035(6) Uiso 1 1 d . . . . .
C1_1 C 0.79971(11) 0.81990(12) 0.64998(8) 0.0196(3) Uani 1 1 d . . . A 1
N1_1 N 0.79688(10) 0.85046(10) 0.58130(7) 0.0214(3) Uani 1 1 d . . . A 1
C2_1 C 0.77956(12) 0.99197(12) 0.64127(9) 0.0252(3) Uani 1 1 d . . . A 1
N2_1 N 0.78920(10) 0.90693(10) 0.68671(7) 0.0210(3) Uani 1 1 d . . . A 1
C3_1 C 0.78538(12) 0.95645(13) 0.57498(9) 0.0254(3) Uani 1 1 d . . . A 1
C4_1 C 0.76476(16) 1.09961(14) 0.66335(11) 0.0371(4) Uani 1 1 d . . . A 1
H4A_1 H 0.7092 1.1024 0.6870 0.056 Uiso 1 1 calc R U . A 1
H4B_1 H 0.7517 1.1428 0.6214 0.056 Uiso 1 1 calc R U . A 1
H4C_1 H 0.8238 1.1229 0.6959 0.056 Uiso 1 1 calc R U . A 1
C5_1 C 0.78686(16) 1.01703(15) 0.50832(10) 0.0376(4) Uani 1 1 d . . . A 1
H5A_1 H 0.8516 1.0122 0.4967 0.056 Uiso 1 1 calc R U . A 1
H5B_1 H 0.7722 1.0875 0.5163 0.056 Uiso 1 1 calc R U . A 1
H5C_1 H 0.7377 0.9903 0.4691 0.056 Uiso 1 1 calc R U . A 1
C6_1 C 0.79230(12) 0.90827(13) 0.76544(8) 0.0236(3) Uani 1 1 d . . . A 1
H6_1 H 0.8091 0.8386 0.7832 0.028 Uiso 1 1 calc R U . A 1
C7_1 C 0.69007(13) 0.93296(15) 0.78100(10) 0.0307(4) Uani 1 1 d . . . A 1
H7A_1 H 0.6739 1.0033 0.7691 0.046 Uiso 1 1 calc R U . A 1
H7B_1 H 0.6911 0.9219 0.8312 0.046 Uiso 1 1 calc R U . A 1
H7C_1 H 0.6408 0.8893 0.7525 0.046 Uiso 1 1 calc R U . A 1
C8_1 C 0.87427(13) 0.97874(15) 0.80570(10) 0.0314(4) Uani 1 1 d . . . A 1
H8A_1 H 0.9322 0.9731 0.7848 0.047 Uiso 1 1 calc R U . A 1
H8B_1 H 0.8912 0.9591 0.8556 0.047 Uiso 1 1 calc R U . A 1
H8C_1 H 0.8510 1.0483 0.8020 0.047 Uiso 1 1 calc R U . A 1
C9_1 C 0.80298(12) 0.77661(13) 0.52328(8) 0.0250(3) Uani 1 1 d . . . A 1
H9_1 H 0.8095 0.7086 0.5457 0.030 Uiso 1 1 calc R U . A 1
C10_1 C 0.89553(16) 0.79238(17) 0.49233(12) 0.0418(5) Uani 1 1 d . . . A 1
H10A_1 H 0.8887 0.8543 0.4644 0.063 Uiso 1 1 calc R U . A 1
H10B_1 H 0.9035 0.7353 0.4621 0.063 Uiso 1 1 calc R U . A 1
H10C_1 H 0.9529 0.7975 0.5310 0.063 Uiso 1 1 calc R U . A 1
C11_1 C 0.70752(16) 0.77444(18) 0.46593(11) 0.0435(5) Uani 1 1 d . . . A 1
H11A_1 H 0.6514 0.7670 0.4886 0.065 Uiso 1 1 calc R U . A 1
H11B_1 H 0.7095 0.7177 0.4340 0.065 Uiso 1 1 calc R U . A 1
H11C_1 H 0.7013 0.8372 0.4390 0.065 Uiso 1 1 calc R U . A 1
C1_2 C 0.70101(11) 0.58444(11) 0.64915(8) 0.0195(3) Uani 1 1 d . . . B 2
H1_2 H 0.6862 0.5907 0.5965 0.023 Uiso 1 1 calc R U . B 2
N1_2 N 0.71074(9) 0.47446(10) 0.66714(7) 0.0192(2) Uani 1 1 d . . . B 2
C2_2 C 0.60599(11) 0.61368(12) 0.67618(9) 0.0229(3) Uani 1 1 d . . . B 2
C3_2 C 0.54061(12) 0.51831(13) 0.65442(10) 0.0283(3) Uani 1 1 d . . . B 2
H3A_2 H 0.5018 0.5261 0.6058 0.034 Uiso 1 1 calc R U . B 2
H3B_2 H 0.4951 0.5091 0.6869 0.034 Uiso 1 1 calc R U . B 2
C4_2 C 0.61071(11) 0.42492(13) 0.65864(9) 0.0247(3) Uani 1 1 d . . . B 2
C5_2 C 0.62460(13) 0.62976(14) 0.75824(9) 0.0288(3) Uani 1 1 d . . . B 2
H5A_2 H 0.6614 0.5727 0.7822 0.043 Uiso 1 1 calc R U . B 2
H5B_2 H 0.5619 0.6350 0.7730 0.043 Uiso 1 1 calc R U . B 2
H5C_2 H 0.6621 0.6916 0.7708 0.043 Uiso 1 1 calc R U . B 2
C6_2 C 0.55604(12) 0.70896(13) 0.63811(10) 0.0286(3) Uani 1 1 d . . . B 2
H6A_2 H 0.5998 0.7667 0.6496 0.043 Uiso 1 1 calc R U . B 2
H6B_2 H 0.4950 0.7221 0.6539 0.043 Uiso 1 1 calc R U . B 2
H6C_2 H 0.5418 0.6980 0.5869 0.043 Uiso 1 1 calc R U . B 2
C7_2 C 0.60653(13) 0.35603(15) 0.72316(11) 0.0336(4) Uani 1 1 d . . . B 2
H7A_2 H 0.6537 0.3012 0.7251 0.050 Uiso 1 1 calc R U . B 2
H7B_2 H 0.5407 0.3281 0.7181 0.050 Uiso 1 1 calc R U . B 2
H7C_2 H 0.6226 0.3955 0.7668 0.050 Uiso 1 1 calc R U . B 2
C8_2 C 0.57942(13) 0.35909(14) 0.59055(11) 0.0334(4) Uani 1 1 d . . . B 2
H8A_2 H 0.5778 0.4008 0.5486 0.050 Uiso 1 1 calc R U . B 2
H8B_2 H 0.5144 0.3308 0.5892 0.050 Uiso 1 1 calc R U . B 2
H8C_2 H 0.6265 0.3044 0.5913 0.050 Uiso 1 1 calc R U . B 2
C9_2 C 0.79459(11) 0.41238(11) 0.65985(8) 0.0191(3) Uani 1 1 d . . . B 2
C10_2 C 0.85737(11) 0.37285(12) 0.72317(8) 0.0204(3) Uani 1 1 d . . . B 2
C11_2 C 0.93360(12) 0.30432(13) 0.71682(9) 0.0244(3) Uani 1 1 d . . . B 2
H11_2 H 0.9735 0.2775 0.7584 0.029 Uiso 1 1 calc R U . B 2
C12_2 C 0.95110(12) 0.27550(13) 0.65024(9) 0.0263(3) Uani 1 1 d . . . B 2
H12_2 H 1.0006 0.2281 0.6470 0.032 Uiso 1 1 calc R U . B 2
C13_2 C 0.89380(12) 0.31830(13) 0.58864(9) 0.0246(3) Uani 1 1 d . . . B 2
H13_2 H 0.9068 0.3010 0.5439 0.030 Uiso 1 1 calc R U . B 2
C14_2 C 0.81659(11) 0.38714(12) 0.59214(8) 0.0221(3) Uani 1 1 d . . . B 2
C15_2 C 0.76675(12) 0.43809(13) 0.52158(8) 0.0260(3) Uani 1 1 d . . . B 2
H15_2 H 0.7106 0.4791 0.5305 0.031 Uiso 1 1 calc R U . B 2
C16_2 C 0.72701(15) 0.36224(16) 0.46057(10) 0.0350(4) Uani 1 1 d . . . B 2
H16A_2 H 0.7818 0.3259 0.4478 0.053 Uiso 1 1 calc R U . B 2
H16B_2 H 0.6915 0.3990 0.4193 0.053 Uiso 1 1 calc R U . B 2
H16C_2 H 0.6829 0.3143 0.4764 0.053 Uiso 1 1 calc R U . B 2
C17_2 C 0.84186(14) 0.51046(14) 0.49832(9) 0.0323(4) Uani 1 1 d . . . B 2
H17A_2 H 0.8710 0.5538 0.5381 0.048 Uiso 1 1 calc R U . B 2
H17B_2 H 0.8085 0.5520 0.4588 0.048 Uiso 1 1 calc R U . B 2
H17C_2 H 0.8933 0.4711 0.4835 0.048 Uiso 1 1 calc R U . B 2
C18_2 C 0.84973(12) 0.40542(12) 0.79870(8) 0.0226(3) Uani 1 1 d . . . B 2
H18_2 H 0.7921 0.4510 0.7949 0.027 Uiso 1 1 calc R U . B 2
C19_2 C 0.94344(12) 0.46516(13) 0.83453(9) 0.0260(3) Uani 1 1 d . . . B 2
H19A_2 H 1.0004 0.4207 0.8408 0.039 Uiso 1 1 calc R U . B 2
H19B_2 H 0.9356 0.4901 0.8807 0.039 Uiso 1 1 calc R U . B 2
H19C_2 H 0.9529 0.5220 0.8045 0.039 Uiso 1 1 calc R U . B 2
C20_2 C 0.83524(14) 0.31433(14) 0.84661(9) 0.0307(4) Uani 1 1 d . . . B 2
H20A_2 H 0.7765 0.2770 0.8244 0.046 Uiso 1 1 calc R U . B 2
H20B_2 H 0.8279 0.3390 0.8930 0.046 Uiso 1 1 calc R U . B 2
H20C_2 H 0.8922 0.2700 0.8524 0.046 Uiso 1 1 calc R U . B 2
C1_3 C 0.51538(18) 1.03716(18) 0.43540(14) 0.0498(5) Uani 1 1 d . . . C 3
H1_3 H 0.5257 1.0626 0.3917 0.060 Uiso 1 1 calc R U . C 3
C2_3 C 0.48423(17) 0.93743(18) 0.44000(13) 0.0479(5) Uani 1 1 d . . . C 3
H2_3 H 0.4738 0.8952 0.3996 0.057 Uiso 1 1 calc R U . C 3
C3_3 C 0.46873(18) 0.90095(17) 0.50454(14) 0.0505(6) Uani 1 1 d . . . C 3
H3_3 H 0.4473 0.8338 0.5078 0.061 Uiso 1 1 calc R U . C 3


_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 C1_2 2.0340(15) . ?
Ga1 C1_1 2.1008(15) . ?
Ga1 H1 1.48(3) . ?
Ga1 H2 1.43(2) . ?
C1_1 N1_1 1.354(2) . ?
C1_1 N2_1 1.355(2) . ?
N1_1 C3_1 1.394(2) . ?
N1_1 C9_1 1.477(2) . ?
C2_1 C3_1 1.357(2) . ?
C2_1 N2_1 1.394(2) . ?
C2_1 C4_1 1.491(2) . ?
N2_1 C6_1 1.4837(19) . ?
C3_1 C5_1 1.494(2) . ?
C4_1 H4A_1 0.9600 . ?
C4_1 H4B_1 0.9600 . ?
C4_1 H4C_1 0.9600 . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C6_1 C7_1 1.525(2) . ?
C6_1 C8_1 1.528(2) . ?
C6_1 H6_1 0.9800 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8B_1 0.9600 . ?
C8_1 H8C_1 0.9600 . ?
C9_1 C10_1 1.518(2) . ?
C9_1 C11_1 1.519(2) . ?
C9_1 H9_1 0.9800 . ?
C10_1 H10A_1 0.9600 . ?
C10_1 H10B_1 0.9600 . ?
C10_1 H10C_1 0.9600 . ?
C11_1 H11A_1 0.9600 . ?
C11_1 H11B_1 0.9600 . ?
C11_1 H11C_1 0.9600 . ?
C1_2 N1_2 1.4745(19) . ?
C1_2 C2_2 1.543(2) . ?
C1_2 H1_2 0.9800 . ?
N1_2 C9_2 1.4361(19) . ?
N1_2 C4_2 1.4945(19) . ?
C2_2 C6_2 1.527(2) . ?
C2_2 C5_2 1.537(2) . ?
C2_2 C3_2 1.539(2) . ?
C3_2 C4_2 1.544(2) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 C7_2 1.528(2) . ?
C4_2 C8_2 1.535(2) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C14_2 1.416(2) . ?
C9_2 C10_2 1.421(2) . ?
C10_2 C11_2 1.399(2) . ?
C10_2 C18_2 1.517(2) . ?
C11_2 C12_2 1.384(2) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.383(2) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.400(2) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.523(2) . ?
C15_2 C17_2 1.528(3) . ?
C15_2 C16_2 1.534(2) . ?
C15_2 H15_2 0.9800 . ?
C16_2 H16A_2 0.9600 . ?
C16_2 H16B_2 0.9600 . ?
C16_2 H16C_2 0.9600 . ?
C17_2 H17A_2 0.9600 . ?
C17_2 H17B_2 0.9600 . ?
C17_2 H17C_2 0.9600 . ?
C18_2 C20_2 1.533(2) . ?
C18_2 C19_2 1.536(2) . ?
C18_2 H18_2 0.9800 . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?
C1_3 C3_3 1.375(4) 3_676 ?
C1_3 C2_3 1.378(3) . ?
C1_3 H1_3 0.9300 . ?
C2_3 C3_3 1.369(4) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C1_3 1.376(4) 3_676 ?
C3_3 H3_3 0.9300 . ?

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
C1_2 Ga1 H1 110.8(10) . . ?
C1_1 Ga1 H1 104.3(10) . . ?
C1_2 Ga1 H2 113.5(9) . . ?
C1_1 Ga1 H2 105.7(9) . . ?
H1 Ga1 H2 113.3(13) . . ?
N1_1 C1_1 N2_1 105.18(13) . . ?
N1_1 C1_1 Ga1 125.11(11) . . ?
N2_1 C1_1 Ga1 129.58(11) . . ?
C1_1 N1_1 C3_1 110.79(13) . . ?
C1_1 N1_1 C9_1 121.90(13) . . ?
C3_1 N1_1 C9_1 127.29(13) . . ?
C3_1 C2_1 N2_1 106.49(14) . . ?
C3_1 C2_1 C4_1 128.24(16) . . ?
N2_1 C2_1 C4_1 125.27(15) . . ?
C1_1 N2_1 C2_1 110.88(13) . . ?
C1_1 N2_1 C6_1 122.85(13) . . ?
C2_1 N2_1 C6_1 126.23(13) . . ?
C2_1 C3_1 N1_1 106.64(14) . . ?
C2_1 C3_1 C5_1 128.02(16) . . ?
N1_1 C3_1 C5_1 125.20(15) . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_1 C5_1 H5A_1 109.5 . . ?
C3_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
N2_1 C6_1 C7_1 111.12(13) . . ?
N2_1 C6_1 C8_1 111.98(13) . . ?
C7_1 C6_1 C8_1 112.77(14) . . ?
N2_1 C6_1 H6_1 106.9 . . ?
C7_1 C6_1 H6_1 106.9 . . ?
C8_1 C6_1 H6_1 106.9 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N1_1 C9_1 C10_1 112.31(14) . . ?
N1_1 C9_1 C11_1 111.82(14) . . ?
C10_1 C9_1 C11_1 113.07(16) . . ?
N1_1 C9_1 H9_1 106.4 . . ?
C10_1 C9_1 H9_1 106.4 . . ?
C11_1 C9_1 H9_1 106.4 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 C11_1 H11A_1 109.5 . . ?
C9_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C9_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N1_2 C1_2 C2_2 101.90(12) . . ?
N1_2 C1_2 Ga1 114.53(9) . . ?
C2_2 C1_2 Ga1 116.53(10) . . ?
N1_2 C1_2 H1_2 107.8 . . ?
C2_2 C1_2 H1_2 107.8 . . ?
Ga1 C1_2 H1_2 107.8 . . ?
C9_2 N1_2 C1_2 124.24(12) . . ?
C9_2 N1_2 C4_2 118.74(12) . . ?
C1_2 N1_2 C4_2 111.02(12) . . ?
C6_2 C2_2 C5_2 109.35(14) . . ?
C6_2 C2_2 C3_2 110.62(13) . . ?
C5_2 C2_2 C3_2 110.30(14) . . ?
C6_2 C2_2 C1_2 111.82(13) . . ?
C5_2 C2_2 C1_2 113.23(13) . . ?
C3_2 C2_2 C1_2 101.31(12) . . ?
C2_2 C3_2 C4_2 107.60(12) . . ?
C2_2 C3_2 H3A_2 110.2 . . ?
C4_2 C3_2 H3A_2 110.2 . . ?
C2_2 C3_2 H3B_2 110.2 . . ?
C4_2 C3_2 H3B_2 110.2 . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
N1_2 C4_2 C7_2 110.70(13) . . ?
N1_2 C4_2 C8_2 115.05(13) . . ?
C7_2 C4_2 C8_2 107.04(15) . . ?
N1_2 C4_2 C3_2 102.24(12) . . ?
C7_2 C4_2 C3_2 112.32(14) . . ?
C8_2 C4_2 C3_2 109.58(14) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C14_2 C9_2 C10_2 118.37(14) . . ?
C14_2 C9_2 N1_2 122.88(13) . . ?
C10_2 C9_2 N1_2 118.73(13) . . ?
C11_2 C10_2 C9_2 119.48(14) . . ?
C11_2 C10_2 C18_2 117.28(14) . . ?
C9_2 C10_2 C18_2 123.16(14) . . ?
C12_2 C11_2 C10_2 121.68(15) . . ?
C12_2 C11_2 H11_2 119.2 . . ?
C10_2 C11_2 H11_2 119.2 . . ?
C13_2 C12_2 C11_2 118.97(15) . . ?
C13_2 C12_2 H12_2 120.5 . . ?
C11_2 C12_2 H12_2 120.5 . . ?
C12_2 C13_2 C14_2 121.49(15) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C13_2 C14_2 C9_2 119.78(14) . . ?
C13_2 C14_2 C15_2 116.42(14) . . ?
C9_2 C14_2 C15_2 123.57(14) . . ?
C14_2 C15_2 C17_2 108.43(14) . . ?
C14_2 C15_2 C16_2 113.90(14) . . ?
C17_2 C15_2 C16_2 109.70(14) . . ?
C14_2 C15_2 H15_2 108.2 . . ?
C17_2 C15_2 H15_2 108.2 . . ?
C16_2 C15_2 H15_2 108.2 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C10_2 C18_2 C20_2 112.59(13) . . ?
C10_2 C18_2 C19_2 110.16(13) . . ?
C20_2 C18_2 C19_2 109.31(13) . . ?
C10_2 C18_2 H18_2 108.2 . . ?
C20_2 C18_2 H18_2 108.2 . . ?
C19_2 C18_2 H18_2 108.2 . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C18_2 C20_2 H20A_2 109.5 . . ?
C18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C3_3 C1_3 C2_3 120.0(2) 3_676 . ?
C3_3 C1_3 H1_3 120.0 3_676 . ?
C2_3 C1_3 H1_3 120.0 . . ?
C3_3 C2_3 C1_3 119.5(2) . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 C1_3 120.5(2) . 3_676 ?
C2_3 C3_3 H3_3 119.7 . . ?
C1_3 C3_3 H3_3 119.7 3_676 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2_1 C1_1 N1_1 C3_1 0.45(17) . . . . ?
Ga1 C1_1 N1_1 C3_1 -175.88(11) . . . . ?
N2_1 C1_1 N1_1 C9_1 -178.12(13) . . . . ?
Ga1 C1_1 N1_1 C9_1 5.6(2) . . . . ?
N1_1 C1_1 N2_1 C2_1 0.13(17) . . . . ?
Ga1 C1_1 N2_1 C2_1 176.23(11) . . . . ?
N1_1 C1_1 N2_1 C6_1 -177.50(13) . . . . ?
Ga1 C1_1 N2_1 C6_1 -1.4(2) . . . . ?
C3_1 C2_1 N2_1 C1_1 -0.66(18) . . . . ?
C4_1 C2_1 N2_1 C1_1 178.76(16) . . . . ?
C3_1 C2_1 N2_1 C6_1 176.87(14) . . . . ?
C4_1 C2_1 N2_1 C6_1 -3.7(3) . . . . ?
N2_1 C2_1 C3_1 N1_1 0.89(17) . . . . ?
C4_1 C2_1 C3_1 N1_1 -178.50(17) . . . . ?
N2_1 C2_1 C3_1 C5_1 -175.07(17) . . . . ?
C4_1 C2_1 C3_1 C5_1 5.5(3) . . . . ?
C1_1 N1_1 C3_1 C2_1 -0.86(18) . . . . ?
C9_1 N1_1 C3_1 C2_1 177.60(14) . . . . ?
C1_1 N1_1 C3_1 C5_1 175.25(16) . . . . ?
C9_1 N1_1 C3_1 C5_1 -6.3(3) . . . . ?
C1_1 N2_1 C6_1 C7_1 -110.96(17) . . . . ?
C2_1 N2_1 C6_1 C7_1 71.78(19) . . . . ?
C1_1 N2_1 C6_1 C8_1 121.94(16) . . . . ?
C2_1 N2_1 C6_1 C8_1 -55.3(2) . . . . ?
C1_1 N1_1 C9_1 C10_1 -116.50(17) . . . . ?
C3_1 N1_1 C9_1 C10_1 65.2(2) . . . . ?
C1_1 N1_1 C9_1 C11_1 115.16(18) . . . . ?
C3_1 N1_1 C9_1 C11_1 -63.2(2) . . . . ?
C2_2 C1_2 N1_2 C9_2 -173.03(13) . . . . ?
Ga1 C1_2 N1_2 C9_2 -46.30(17) . . . . ?
C2_2 C1_2 N1_2 C4_2 34.77(15) . . . . ?
Ga1 C1_2 N1_2 C4_2 161.49(10) . . . . ?
N1_2 C1_2 C2_2 C6_2 -156.86(13) . . . . ?
Ga1 C1_2 C2_2 C6_2 77.73(15) . . . . ?
N1_2 C1_2 C2_2 C5_2 79.07(15) . . . . ?
Ga1 C1_2 C2_2 C5_2 -46.34(16) . . . . ?
N1_2 C1_2 C2_2 C3_2 -39.02(14) . . . . ?
Ga1 C1_2 C2_2 C3_2 -164.43(11) . . . . ?
C6_2 C2_2 C3_2 C4_2 150.23(14) . . . . ?
C5_2 C2_2 C3_2 C4_2 -88.66(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 31.53(16) . . . . ?
C9_2 N1_2 C4_2 C7_2 71.40(18) . . . . ?
C1_2 N1_2 C4_2 C7_2 -134.68(14) . . . . ?
C9_2 N1_2 C4_2 C8_2 -50.1(2) . . . . ?
C1_2 N1_2 C4_2 C8_2 103.82(16) . . . . ?
C9_2 N1_2 C4_2 C3_2 -168.78(13) . . . . ?
C1_2 N1_2 C4_2 C3_2 -14.85(16) . . . . ?
C2_2 C3_2 C4_2 N1_2 -11.37(17) . . . . ?
C2_2 C3_2 C4_2 C7_2 107.32(16) . . . . ?
C2_2 C3_2 C4_2 C8_2 -133.84(15) . . . . ?
C1_2 N1_2 C9_2 C14_2 -67.8(2) . . . . ?
C4_2 N1_2 C9_2 C14_2 82.46(19) . . . . ?
C1_2 N1_2 C9_2 C10_2 113.40(16) . . . . ?
C4_2 N1_2 C9_2 C10_2 -96.36(17) . . . . ?
C14_2 C9_2 C10_2 C11_2 -5.0(2) . . . . ?
N1_2 C9_2 C10_2 C11_2 173.90(13) . . . . ?
C14_2 C9_2 C10_2 C18_2 171.76(14) . . . . ?
N1_2 C9_2 C10_2 C18_2 -9.4(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 1.5(2) . . . . ?
C18_2 C10_2 C11_2 C12_2 -175.47(15) . . . . ?
C10_2 C11_2 C12_2 C13_2 2.2(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -2.2(3) . . . . ?
C12_2 C13_2 C14_2 C9_2 -1.4(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 173.33(16) . . . . ?
C10_2 C9_2 C14_2 C13_2 4.9(2) . . . . ?
N1_2 C9_2 C14_2 C13_2 -173.88(14) . . . . ?
C10_2 C9_2 C14_2 C15_2 -169.37(15) . . . . ?
N1_2 C9_2 C14_2 C15_2 11.8(2) . . . . ?
C13_2 C14_2 C15_2 C17_2 -67.93(18) . . . . ?
C9_2 C14_2 C15_2 C17_2 106.56(17) . . . . ?
C13_2 C14_2 C15_2 C16_2 54.5(2) . . . . ?
C9_2 C14_2 C15_2 C16_2 -131.01(17) . . . . ?
C11_2 C10_2 C18_2 C20_2 -58.40(19) . . . . ?
C9_2 C10_2 C18_2 C20_2 124.80(16) . . . . ?
C11_2 C10_2 C18_2 C19_2 63.89(18) . . . . ?
C9_2 C10_2 C18_2 C19_2 -112.92(16) . . . . ?
C3_3 C1_3 C2_3 C3_3 0.4(4) 3_676 . . . ?
C1_3 C2_3 C3_3 C1_3 -0.4(4) . . . 3_676 ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2008682'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H92 Ga2 N6'
_chemical_formula_sum            'C54 H92 Ga2 N6'
_chemical_formula_weight         964.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3195(2)
_cell_length_b                   15.9016(3)
_cell_length_c                   18.0954(3)
_cell_angle_alpha                100.595(2)
_cell_angle_beta                 93.0210(10)
_cell_angle_gamma                91.580(2)
_cell_volume                     2630.37(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    30734
_cell_measurement_theta_min      2.5070
_cell_measurement_theta_max      77.0490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    1.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019), Numerical absorption correction based on gaussian integration overa multifaceted crystal modelEmpirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            52298
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9987
_reflns_number_gt                9118
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+1.2501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9987
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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_1 Ga 0.24803(2) 0.32247(2) 0.39327(2) 0.01946(7) Uani 1 1 d . . . . .
H1_1 H 0.227(3) 0.2844(18) 0.4666(16) 0.055(8) Uiso 1 1 d . . . . .
H2_1 H 0.150(3) 0.3892(17) 0.3872(15) 0.047(7) Uiso 1 1 d . . . . .
Ga2_1 Ga 0.44859(2) 0.20631(2) 0.68233(2) 0.01947(7) Uani 1 1 d . . . . .
H3_1 H 0.424(3) 0.2983(17) 0.7116(15) 0.049(7) Uiso 1 1 d . . . . .
H4_1 H 0.364(2) 0.1750(15) 0.6051(13) 0.035(6) Uiso 1 1 d . . . . .
C1_2 C 0.45038(17) 0.38151(10) 0.41559(8) 0.0188(3) Uani 1 1 d . . . . .
N1_2 N 0.49914(14) 0.45467(9) 0.39694(7) 0.0187(3) Uani 1 1 d . . . . .
C2_2 C 0.64475(17) 0.47117(11) 0.41802(9) 0.0213(3) Uani 1 1 d . . . . .
N2_2 N 0.56635(15) 0.35218(9) 0.45002(8) 0.0202(3) Uani 1 1 d . . . . .
C3_2 C 0.68699(18) 0.40605(11) 0.45143(9) 0.0229(3) Uani 1 1 d . . . . .
C4_2 C 0.41288(19) 0.50939(11) 0.35713(10) 0.0239(3) Uani 1 1 d . . . . .
H4A_2 H 0.4485 0.5086 0.3082 0.036 Uiso 1 1 calc R U . . .
H4B_2 H 0.4190 0.5669 0.3852 0.036 Uiso 1 1 calc R U . . .
H4C_2 H 0.3145 0.4886 0.3518 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.7255(2) 0.54730(12) 0.40222(10) 0.0287(4) Uani 1 1 d . . . . .
H5A_2 H 0.7176 0.5475 0.3491 0.043 Uiso 1 1 calc R U . . .
H5B_2 H 0.8248 0.5451 0.4184 0.043 Uiso 1 1 calc R U . . .
H5C_2 H 0.6860 0.5985 0.4289 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.8310(2) 0.38815(14) 0.48419(11) 0.0340(4) Uani 1 1 d . . . . .
H6A_2 H 0.8251 0.3879 0.5370 0.051 Uiso 1 1 calc R U . . .
H6B_2 H 0.8999 0.4317 0.4775 0.051 Uiso 1 1 calc R U . . .
H6C_2 H 0.8605 0.3333 0.4592 0.051 Uiso 1 1 calc R U . . .
C7_2 C 0.5673(2) 0.27113(12) 0.47649(11) 0.0301(4) Uani 1 1 d . . . . .
H7A_2 H 0.4702 0.2511 0.4800 0.045 Uiso 1 1 calc R U . . .
H7B_2 H 0.6172 0.2791 0.5252 0.045 Uiso 1 1 calc R U . . .
H7C_2 H 0.6152 0.2297 0.4417 0.045 Uiso 1 1 calc R U . . .
C1_3 C 0.65887(17) 0.20822(10) 0.64972(9) 0.0175(3) Uani 1 1 d . . . . .
N1_3 N 0.71684(14) 0.15063(9) 0.59580(7) 0.0180(3) Uani 1 1 d . . . . .
C2_3 C 0.85962(17) 0.17263(11) 0.58681(9) 0.0194(3) Uani 1 1 d . . . . .
N2_3 N 0.76679(14) 0.26676(8) 0.67397(7) 0.0183(3) Uani 1 1 d . . . . .
C3_3 C 0.89167(17) 0.24602(10) 0.63671(9) 0.0200(3) Uani 1 1 d . . . . .
C4_3 C 0.75763(19) 0.33905(11) 0.73606(10) 0.0244(3) Uani 1 1 d . . . . .
H4A_3 H 0.6617 0.3409 0.7530 0.037 Uiso 1 1 calc R U . . .
H4B_3 H 0.7811 0.3913 0.7192 0.037 Uiso 1 1 calc R U . . .
H4C_3 H 0.8241 0.3324 0.7768 0.037 Uiso 1 1 calc R U . . .
C5_3 C 1.02817(19) 0.29804(12) 0.65370(11) 0.0286(4) Uani 1 1 d . . . . .
H5A_3 H 1.0108 0.3563 0.6497 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 1.0973 0.2755 0.6185 0.043 Uiso 1 1 calc R U . . .
H5C_3 H 1.0647 0.2959 0.7039 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.9502(2) 0.12015(12) 0.53171(10) 0.0281(4) Uani 1 1 d . . . . .
H6A_3 H 0.9619 0.0650 0.5451 0.042 Uiso 1 1 calc R U . . .
H6B_3 H 1.0427 0.1485 0.5325 0.042 Uiso 1 1 calc R U . . .
H6C_3 H 0.9042 0.1132 0.4821 0.042 Uiso 1 1 calc R U . . .
C7_3 C 0.63808(19) 0.07682(11) 0.55070(9) 0.0239(3) Uani 1 1 d . . . . .
H7A_3 H 0.5473 0.0691 0.5718 0.036 Uiso 1 1 calc R U . . .
H7B_3 H 0.6930 0.0266 0.5505 0.036 Uiso 1 1 calc R U . . .
H7C_3 H 0.6220 0.0861 0.5000 0.036 Uiso 1 1 calc R U . . .
C1_5 C 0.25446(16) 0.22631(10) 0.30245(8) 0.0171(3) Uani 1 1 d . . . . .
H1_5 H 0.3529 0.2062 0.3002 0.020 Uiso 1 1 calc R U . . .
N1_5 N 0.20876(13) 0.24482(8) 0.22738(7) 0.0154(3) Uani 1 1 d . . . . .
C2_5 C 0.15284(16) 0.14989(10) 0.30768(9) 0.0186(3) Uani 1 1 d . . . . .
C3_5 C 0.15021(17) 0.09910(10) 0.22664(9) 0.0197(3) Uani 1 1 d . . . . .
H3A_5 H 0.2318 0.0623 0.2206 0.024 Uiso 1 1 calc R U . . .
H3B_5 H 0.0627 0.0636 0.2151 0.024 Uiso 1 1 calc R U . . .
C4_5 C 0.15723(16) 0.16433(10) 0.17392(9) 0.0180(3) Uani 1 1 d . . . . .
C5_5 C 0.25599(19) 0.13580(11) 0.10982(9) 0.0243(3) Uani 1 1 d . . . . .
H5A_5 H 0.2749 0.1827 0.0846 0.036 Uiso 1 1 calc R U . . .
H5B_5 H 0.2101 0.0890 0.0746 0.036 Uiso 1 1 calc R U . . .
H5C_5 H 0.3449 0.1178 0.1300 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.00776(18) 0.17389(11) 0.13676(10) 0.0251(4) Uani 1 1 d . . . . .
H6A_5 H -0.0583 0.1916 0.1751 0.038 Uiso 1 1 calc R U . . .
H6B_5 H -0.0255 0.1200 0.1068 0.038 Uiso 1 1 calc R U . . .
H6C_5 H 0.0138 0.2161 0.1052 0.038 Uiso 1 1 calc R U . . .
C7_5 C 0.00236(17) 0.17957(11) 0.32921(10) 0.0227(3) Uani 1 1 d . . . . .
H7A_5 H 0.0049 0.2033 0.3820 0.034 Uiso 1 1 calc R U . . .
H7B_5 H -0.0651 0.1316 0.3182 0.034 Uiso 1 1 calc R U . . .
H7C_5 H -0.0266 0.2223 0.3008 0.034 Uiso 1 1 calc R U . . .
C8_5 C 0.21058(19) 0.09560(12) 0.36336(10) 0.0254(4) Uani 1 1 d . . . . .
H8A_5 H 0.3037 0.0760 0.3496 0.038 Uiso 1 1 calc R U . . .
H8B_5 H 0.1460 0.0472 0.3623 0.038 Uiso 1 1 calc R U . . .
H8C_5 H 0.2183 0.1295 0.4132 0.038 Uiso 1 1 calc R U . . .
C9_5 C 0.27425(16) 0.31515(10) 0.20075(8) 0.0150(3) Uani 1 1 d . . . . .
C10_5 C 0.18789(16) 0.38318(10) 0.18607(8) 0.0161(3) Uani 1 1 d . . . . .
C11_5 C 0.25102(17) 0.45291(10) 0.16165(9) 0.0188(3) Uani 1 1 d . . . . .
H11_5 H 0.1933 0.4965 0.1511 0.023 Uiso 1 1 calc R U . . .
C12_5 C 0.39748(18) 0.45901(11) 0.15268(9) 0.0211(3) Uani 1 1 d . . . . .
H12_5 H 0.4381 0.5067 0.1376 0.025 Uiso 1 1 calc R U . . .
C13_5 C 0.48209(17) 0.39288(11) 0.16657(9) 0.0201(3) Uani 1 1 d . . . . .
H13_5 H 0.5804 0.3968 0.1607 0.024 Uiso 1 1 calc R U . . .
C14_5 C 0.42414(16) 0.32050(10) 0.18913(8) 0.0168(3) Uani 1 1 d . . . . .
C15_5 C 0.52701(16) 0.24930(10) 0.19726(9) 0.0186(3) Uani 1 1 d . . . . .
H15_5 H 0.4706 0.2008 0.2086 0.022 Uiso 1 1 calc R U . . .
C16_5 C 0.60079(18) 0.21845(11) 0.12331(9) 0.0224(3) Uani 1 1 d . . . . .
H16A_5 H 0.5294 0.2064 0.0822 0.034 Uiso 1 1 calc R U . . .
H16B_5 H 0.6514 0.1675 0.1269 0.034 Uiso 1 1 calc R U . . .
H16C_5 H 0.6675 0.2623 0.1148 0.034 Uiso 1 1 calc R U . . .
C17_5 C 0.64181(18) 0.27673(12) 0.26161(10) 0.0242(3) Uani 1 1 d . . . . .
H17A_5 H 0.6992 0.3240 0.2515 0.036 Uiso 1 1 calc R U . . .
H17B_5 H 0.7022 0.2296 0.2656 0.036 Uiso 1 1 calc R U . . .
H17C_5 H 0.5960 0.2938 0.3080 0.036 Uiso 1 1 calc R U . . .
C18_5 C 0.02639(16) 0.38408(10) 0.19576(9) 0.0183(3) Uani 1 1 d . . . . .
H18_5 H -0.0029 0.3310 0.2120 0.022 Uiso 1 1 calc R U . . .
C19_5 C -0.05770(17) 0.38788(11) 0.12133(10) 0.0238(3) Uani 1 1 d . . . . .
H19A_5 H -0.0316 0.4400 0.1049 0.036 Uiso 1 1 calc R U . . .
H19B_5 H -0.1589 0.3862 0.1287 0.036 Uiso 1 1 calc R U . . .
H19C_5 H -0.0352 0.3398 0.0839 0.036 Uiso 1 1 calc R U . . .
C20_5 C -0.01448(18) 0.45973(11) 0.25540(10) 0.0242(3) Uani 1 1 d . . . . .
H20A_5 H 0.0368 0.4578 0.3024 0.036 Uiso 1 1 calc R U . . .
H20B_5 H -0.1160 0.4564 0.2616 0.036 Uiso 1 1 calc R U . . .
H20C_5 H 0.0102 0.5124 0.2395 0.036 Uiso 1 1 calc R U . . .
C1_6 C 0.43461(16) 0.11858(10) 0.75102(8) 0.0168(3) Uani 1 1 d . . . . .
H1_6 H 0.5261 0.0896 0.7508 0.020 Uiso 1 1 calc R U . . .
N1_6 N 0.40360(13) 0.15043(8) 0.83085(7) 0.0146(2) Uani 1 1 d . . . . .
C2_6 C 0.31397(17) 0.04941(11) 0.72622(9) 0.0190(3) Uani 1 1 d . . . . .
C3_6 C 0.3499(2) -0.01549(12) 0.65709(10) 0.0278(4) Uani 1 1 d . . . . .
H3A_6 H 0.3504 0.0119 0.6141 0.042 Uiso 1 1 calc R U . . .
H3B_6 H 0.2790 -0.0617 0.6481 0.042 Uiso 1 1 calc R U . . .
H3C_6 H 0.4430 -0.0375 0.6657 0.042 Uiso 1 1 calc R U . . .
C4_6 C 0.16920(17) 0.08789(12) 0.70958(10) 0.0252(4) Uani 1 1 d . . . . .
H4A_6 H 0.1539 0.1361 0.7485 0.038 Uiso 1 1 calc R U . . .
H4B_6 H 0.0932 0.0455 0.7079 0.038 Uiso 1 1 calc R U . . .
H4C_6 H 0.1699 0.1062 0.6619 0.038 Uiso 1 1 calc R U . . .
C5_6 C 0.31132(17) 0.00757(11) 0.79645(9) 0.0210(3) Uani 1 1 d . . . . .
H5A_6 H 0.2185 -0.0208 0.7985 0.025 Uiso 1 1 calc R U . . .
H5B_6 H 0.3850 -0.0345 0.7952 0.025 Uiso 1 1 calc R U . . .
C6_6 C 0.33971(16) 0.07982(10) 0.86526(8) 0.0170(3) Uani 1 1 d . . . . .
C7_6 C 0.19913(17) 0.10667(11) 0.90189(9) 0.0213(3) Uani 1 1 d . . . . .
H7A_6 H 0.2192 0.1531 0.9436 0.032 Uiso 1 1 calc R U . . .
H7B_6 H 0.1563 0.0590 0.9195 0.032 Uiso 1 1 calc R U . . .
H7C_6 H 0.1340 0.1247 0.8655 0.032 Uiso 1 1 calc R U . . .
C8_6 C 0.43584(17) 0.04997(11) 0.92614(9) 0.0209(3) Uani 1 1 d . . . . .
H8A_6 H 0.5194 0.0245 0.9040 0.031 Uiso 1 1 calc R U . . .
H8B_6 H 0.3833 0.0086 0.9477 0.031 Uiso 1 1 calc R U . . .
H8C_6 H 0.4649 0.0982 0.9648 0.031 Uiso 1 1 calc R U . . .
C9_6 C 0.48682(16) 0.22035(10) 0.87595(8) 0.0150(3) Uani 1 1 d . . . . .
C10_6 C 0.41839(16) 0.29753(10) 0.90375(8) 0.0173(3) Uani 1 1 d . . . . .
C11_6 C 0.49790(18) 0.36601(10) 0.94796(9) 0.0210(3) Uani 1 1 d . . . . .
H11_6 H 0.4513 0.4154 0.9676 0.025 Uiso 1 1 calc R U . . .
C12_6 C 0.64427(18) 0.36220(11) 0.96319(9) 0.0229(3) Uani 1 1 d . . . . .
H12_6 H 0.6962 0.4088 0.9918 0.028 Uiso 1 1 calc R U . . .
C13_6 C 0.71184(17) 0.28777(11) 0.93508(9) 0.0205(3) Uani 1 1 d . . . . .
H13_6 H 0.8106 0.2854 0.9444 0.025 Uiso 1 1 calc R U . . .
C14_6 C 0.63689(16) 0.21630(10) 0.89329(8) 0.0168(3) Uani 1 1 d . . . . .
C15_6 C 0.72327(16) 0.13669(10) 0.86984(9) 0.0171(3) Uani 1 1 d . . . . .
H15_6 H 0.6555 0.0894 0.8477 0.020 Uiso 1 1 calc R U . . .
C16_6 C 0.82948(17) 0.14863(11) 0.81031(9) 0.0211(3) Uani 1 1 d . . . . .
H16A_6 H 0.7774 0.1592 0.7659 0.032 Uiso 1 1 calc R U . . .
H16B_6 H 0.8831 0.0978 0.7979 0.032 Uiso 1 1 calc R U . . .
H16C_6 H 0.8943 0.1964 0.8299 0.032 Uiso 1 1 calc R U . . .
C17_6 C 0.80482(17) 0.11119(11) 0.93771(9) 0.0216(3) Uani 1 1 d . . . . .
H17A_6 H 0.8776 0.1544 0.9578 0.032 Uiso 1 1 calc R U . . .
H17B_6 H 0.8490 0.0575 0.9221 0.032 Uiso 1 1 calc R U . . .
H17C_6 H 0.7389 0.1057 0.9757 0.032 Uiso 1 1 calc R U . . .
C18_6 C 0.25985(17) 0.31159(11) 0.88661(9) 0.0214(3) Uani 1 1 d . . . . .
H18_6 H 0.2175 0.2594 0.8547 0.026 Uiso 1 1 calc R U . . .
C19_6 C 0.2405(2) 0.38616(12) 0.84439(10) 0.0284(4) Uani 1 1 d . . . . .
H19A_6 H 0.2794 0.4381 0.8754 0.043 Uiso 1 1 calc R U . . .
H19B_6 H 0.1400 0.3920 0.8327 0.043 Uiso 1 1 calc R U . . .
H19C_6 H 0.2899 0.3750 0.7986 0.043 Uiso 1 1 calc R U . . .
C20_6 C 0.17701(19) 0.33018(13) 0.95875(11) 0.0305(4) Uani 1 1 d . . . . .
H20A_6 H 0.1935 0.2861 0.9877 0.046 Uiso 1 1 calc R U . . .
H20B_6 H 0.0761 0.3315 0.9456 0.046 Uiso 1 1 calc R U . . .
H20C_6 H 0.2097 0.3846 0.9880 0.046 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 C1_5 2.0332(16) . ?
Ga1_1 C1_2 2.0696(16) . ?
Ga1_1 H1_1 1.58(3) . ?
Ga1_1 H2_1 1.43(3) . ?
Ga2_1 C1_6 2.0377(16) . ?
Ga2_1 C1_3 2.0772(16) . ?
Ga2_1 H3_1 1.49(3) . ?
Ga2_1 H4_1 1.56(2) . ?
C1_2 N1_2 1.343(2) . ?
C1_2 N2_2 1.356(2) . ?
N1_2 C2_2 1.395(2) . ?
N1_2 C4_2 1.460(2) . ?
C2_2 C3_2 1.349(2) . ?
C2_2 C5_2 1.487(2) . ?
N2_2 C3_2 1.391(2) . ?
N2_2 C7_2 1.455(2) . ?
C3_2 C6_2 1.494(2) . ?
C4_2 H4A_2 0.9600 . ?
C4_2 H4B_2 0.9600 . ?
C4_2 H4C_2 0.9600 . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C1_3 N2_3 1.350(2) . ?
C1_3 N1_3 1.355(2) . ?
N1_3 C2_3 1.392(2) . ?
N1_3 C7_3 1.456(2) . ?
C2_3 C3_3 1.353(2) . ?
C2_3 C6_3 1.491(2) . ?
N2_3 C3_3 1.393(2) . ?
N2_3 C4_3 1.460(2) . ?
C3_3 C5_3 1.485(2) . ?
C4_3 H4A_3 0.9600 . ?
C4_3 H4B_3 0.9600 . ?
C4_3 H4C_3 0.9600 . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
C6_3 H6A_3 0.9600 . ?
C6_3 H6B_3 0.9600 . ?
C6_3 H6C_3 0.9600 . ?
C7_3 H7A_3 0.9600 . ?
C7_3 H7B_3 0.9600 . ?
C7_3 H7C_3 0.9600 . ?
C1_5 N1_5 1.4854(19) . ?
C1_5 C2_5 1.540(2) . ?
C1_5 H1_5 0.9800 . ?
N1_5 C9_5 1.431(2) . ?
N1_5 C4_5 1.5055(19) . ?
C2_5 C8_5 1.529(2) . ?
C2_5 C3_5 1.537(2) . ?
C2_5 C7_5 1.539(2) . ?
C3_5 C4_5 1.535(2) . ?
C3_5 H3A_5 0.9700 . ?
C3_5 H3B_5 0.9700 . ?
C4_5 C5_5 1.530(2) . ?
C4_5 C6_5 1.538(2) . ?
C5_5 H5A_5 0.9600 . ?
C5_5 H5B_5 0.9600 . ?
C5_5 H5C_5 0.9600 . ?
C6_5 H6A_5 0.9600 . ?
C6_5 H6B_5 0.9600 . ?
C6_5 H6C_5 0.9600 . ?
C7_5 H7A_5 0.9600 . ?
C7_5 H7B_5 0.9600 . ?
C7_5 H7C_5 0.9600 . ?
C8_5 H8A_5 0.9600 . ?
C8_5 H8B_5 0.9600 . ?
C8_5 H8C_5 0.9600 . ?
C9_5 C10_5 1.421(2) . ?
C9_5 C14_5 1.426(2) . ?
C10_5 C11_5 1.394(2) . ?
C10_5 C18_5 1.525(2) . ?
C11_5 C12_5 1.386(2) . ?
C11_5 H11_5 0.9300 . ?
C12_5 C13_5 1.383(2) . ?
C12_5 H12_5 0.9300 . ?
C13_5 C14_5 1.395(2) . ?
C13_5 H13_5 0.9300 . ?
C14_5 C15_5 1.526(2) . ?
C15_5 C17_5 1.532(2) . ?
C15_5 C16_5 1.542(2) . ?
C15_5 H15_5 0.9800 . ?
C16_5 H16A_5 0.9600 . ?
C16_5 H16B_5 0.9600 . ?
C16_5 H16C_5 0.9600 . ?
C17_5 H17A_5 0.9600 . ?
C17_5 H17B_5 0.9600 . ?
C17_5 H17C_5 0.9600 . ?
C18_5 C20_5 1.532(2) . ?
C18_5 C19_5 1.534(2) . ?
C18_5 H18_5 0.9800 . ?
C19_5 H19A_5 0.9600 . ?
C19_5 H19B_5 0.9600 . ?
C19_5 H19C_5 0.9600 . ?
C20_5 H20A_5 0.9600 . ?
C20_5 H20B_5 0.9600 . ?
C20_5 H20C_5 0.9600 . ?
C1_6 N1_6 1.4865(19) . ?
C1_6 C2_6 1.540(2) . ?
C1_6 H1_6 0.9800 . ?
N1_6 C9_6 1.434(2) . ?
N1_6 C6_6 1.5040(19) . ?
C2_6 C3_6 1.527(2) . ?
C2_6 C4_6 1.535(2) . ?
C2_6 C5_6 1.540(2) . ?
C3_6 H3A_6 0.9600 . ?
C3_6 H3B_6 0.9600 . ?
C3_6 H3C_6 0.9600 . ?
C4_6 H4A_6 0.9600 . ?
C4_6 H4B_6 0.9600 . ?
C4_6 H4C_6 0.9600 . ?
C5_6 C6_6 1.537(2) . ?
C5_6 H5A_6 0.9700 . ?
C5_6 H5B_6 0.9700 . ?
C6_6 C8_6 1.534(2) . ?
C6_6 C7_6 1.535(2) . ?
C7_6 H7A_6 0.9600 . ?
C7_6 H7B_6 0.9600 . ?
C7_6 H7C_6 0.9600 . ?
C8_6 H8A_6 0.9600 . ?
C8_6 H8B_6 0.9600 . ?
C8_6 H8C_6 0.9600 . ?
C9_6 C10_6 1.420(2) . ?
C9_6 C14_6 1.423(2) . ?
C10_6 C11_6 1.395(2) . ?
C10_6 C18_6 1.525(2) . ?
C11_6 C12_6 1.383(2) . ?
C11_6 H11_6 0.9300 . ?
C12_6 C13_6 1.382(2) . ?
C12_6 H12_6 0.9300 . ?
C13_6 C14_6 1.391(2) . ?
C13_6 H13_6 0.9300 . ?
C14_6 C15_6 1.525(2) . ?
C15_6 C17_6 1.534(2) . ?
C15_6 C16_6 1.534(2) . ?
C15_6 H15_6 0.9800 . ?
C16_6 H16A_6 0.9600 . ?
C16_6 H16B_6 0.9600 . ?
C16_6 H16C_6 0.9600 . ?
C17_6 H17A_6 0.9600 . ?
C17_6 H17B_6 0.9600 . ?
C17_6 H17C_6 0.9600 . ?
C18_6 C19_6 1.534(2) . ?
C18_6 C20_6 1.538(2) . ?
C18_6 H18_6 0.9800 . ?
C19_6 H19A_6 0.9600 . ?
C19_6 H19B_6 0.9600 . ?
C19_6 H19C_6 0.9600 . ?
C20_6 H20A_6 0.9600 . ?
C20_6 H20B_6 0.9600 . ?
C20_6 H20C_6 0.9600 . ?

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
C1_5 Ga1_1 C1_2 108.70(6) . . ?
C1_5 Ga1_1 H1_1 110.2(10) . . ?
C1_2 Ga1_1 H1_1 102.1(10) . . ?
C1_5 Ga1_1 H2_1 117.0(11) . . ?
C1_2 Ga1_1 H2_1 106.3(11) . . ?
H1_1 Ga1_1 H2_1 111.4(15) . . ?
C1_6 Ga2_1 C1_3 107.12(6) . . ?
C1_6 Ga2_1 H3_1 120.4(10) . . ?
C1_3 Ga2_1 H3_1 103.2(11) . . ?
C1_6 Ga2_1 H4_1 111.7(9) . . ?
C1_3 Ga2_1 H4_1 101.3(8) . . ?
H3_1 Ga2_1 H4_1 110.9(13) . . ?
N1_2 C1_2 N2_2 104.25(14) . . ?
N1_2 C1_2 Ga1_1 128.65(11) . . ?
N2_2 C1_2 Ga1_1 127.05(12) . . ?
C1_2 N1_2 C2_2 111.82(13) . . ?
C1_2 N1_2 C4_2 124.68(14) . . ?
C2_2 N1_2 C4_2 123.47(14) . . ?
C3_2 C2_2 N1_2 106.08(14) . . ?
C3_2 C2_2 C5_2 131.46(16) . . ?
N1_2 C2_2 C5_2 122.45(15) . . ?
C1_2 N2_2 C3_2 111.34(14) . . ?
C1_2 N2_2 C7_2 124.20(15) . . ?
C3_2 N2_2 C7_2 124.28(14) . . ?
C2_2 C3_2 N2_2 106.50(14) . . ?
C2_2 C3_2 C6_2 130.61(17) . . ?
N2_2 C3_2 C6_2 122.89(16) . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N2_2 C7_2 H7A_2 109.5 . . ?
N2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
N2_3 C1_3 N1_3 104.10(13) . . ?
N2_3 C1_3 Ga2_1 129.24(11) . . ?
N1_3 C1_3 Ga2_1 126.62(11) . . ?
C1_3 N1_3 C2_3 111.59(13) . . ?
C1_3 N1_3 C7_3 124.27(13) . . ?
C2_3 N1_3 C7_3 124.10(13) . . ?
C3_3 C2_3 N1_3 106.32(14) . . ?
C3_3 C2_3 C6_3 130.63(16) . . ?
N1_3 C2_3 C6_3 123.05(15) . . ?
C1_3 N2_3 C3_3 111.78(13) . . ?
C1_3 N2_3 C4_3 124.10(14) . . ?
C3_3 N2_3 C4_3 123.92(14) . . ?
C2_3 C3_3 N2_3 106.21(14) . . ?
C2_3 C3_3 C5_3 130.56(15) . . ?
N2_3 C3_3 C5_3 123.22(15) . . ?
N2_3 C4_3 H4A_3 109.5 . . ?
N2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_3 C5_3 H5A_3 109.5 . . ?
C3_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C3_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N1_3 C7_3 H7A_3 109.5 . . ?
N1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N1_5 C1_5 C2_5 101.70(12) . . ?
N1_5 C1_5 Ga1_1 117.89(10) . . ?
C2_5 C1_5 Ga1_1 112.24(10) . . ?
N1_5 C1_5 H1_5 108.2 . . ?
C2_5 C1_5 H1_5 108.2 . . ?
Ga1_1 C1_5 H1_5 108.2 . . ?
C9_5 N1_5 C1_5 120.24(12) . . ?
C9_5 N1_5 C4_5 121.26(12) . . ?
C1_5 N1_5 C4_5 111.16(12) . . ?
C8_5 C2_5 C3_5 110.48(13) . . ?
C8_5 C2_5 C7_5 109.16(13) . . ?
C3_5 C2_5 C7_5 111.63(13) . . ?
C8_5 C2_5 C1_5 112.95(13) . . ?
C3_5 C2_5 C1_5 101.14(12) . . ?
C7_5 C2_5 C1_5 111.34(13) . . ?
C4_5 C3_5 C2_5 107.35(13) . . ?
C4_5 C3_5 H3A_5 110.2 . . ?
C2_5 C3_5 H3A_5 110.2 . . ?
C4_5 C3_5 H3B_5 110.2 . . ?
C2_5 C3_5 H3B_5 110.2 . . ?
H3A_5 C3_5 H3B_5 108.5 . . ?
N1_5 C4_5 C5_5 114.39(13) . . ?
N1_5 C4_5 C3_5 102.01(12) . . ?
C5_5 C4_5 C3_5 111.55(13) . . ?
N1_5 C4_5 C6_5 111.76(12) . . ?
C5_5 C4_5 C6_5 106.51(13) . . ?
C3_5 C4_5 C6_5 110.70(13) . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C4_5 C6_5 H6A_5 109.5 . . ?
C4_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C4_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C2_5 C8_5 H8A_5 109.5 . . ?
C2_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C2_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C10_5 C9_5 C14_5 118.25(14) . . ?
C10_5 C9_5 N1_5 119.20(13) . . ?
C14_5 C9_5 N1_5 122.55(13) . . ?
C11_5 C10_5 C9_5 119.73(14) . . ?
C11_5 C10_5 C18_5 117.36(13) . . ?
C9_5 C10_5 C18_5 122.92(14) . . ?
C12_5 C11_5 C10_5 121.76(15) . . ?
C12_5 C11_5 H11_5 119.1 . . ?
C10_5 C11_5 H11_5 119.1 . . ?
C13_5 C12_5 C11_5 118.82(15) . . ?
C13_5 C12_5 H12_5 120.6 . . ?
C11_5 C12_5 H12_5 120.6 . . ?
C12_5 C13_5 C14_5 121.89(14) . . ?
C12_5 C13_5 H13_5 119.1 . . ?
C14_5 C13_5 H13_5 119.1 . . ?
C13_5 C14_5 C9_5 119.50(14) . . ?
C13_5 C14_5 C15_5 116.78(13) . . ?
C9_5 C14_5 C15_5 123.69(14) . . ?
C14_5 C15_5 C17_5 112.34(13) . . ?
C14_5 C15_5 C16_5 111.15(13) . . ?
C17_5 C15_5 C16_5 109.40(13) . . ?
C14_5 C15_5 H15_5 107.9 . . ?
C17_5 C15_5 H15_5 107.9 . . ?
C16_5 C15_5 H15_5 107.9 . . ?
C15_5 C16_5 H16A_5 109.5 . . ?
C15_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
C15_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
C15_5 C17_5 H17A_5 109.5 . . ?
C15_5 C17_5 H17B_5 109.5 . . ?
H17A_5 C17_5 H17B_5 109.5 . . ?
C15_5 C17_5 H17C_5 109.5 . . ?
H17A_5 C17_5 H17C_5 109.5 . . ?
H17B_5 C17_5 H17C_5 109.5 . . ?
C10_5 C18_5 C20_5 112.06(13) . . ?
C10_5 C18_5 C19_5 111.28(13) . . ?
C20_5 C18_5 C19_5 108.66(13) . . ?
C10_5 C18_5 H18_5 108.2 . . ?
C20_5 C18_5 H18_5 108.2 . . ?
C19_5 C18_5 H18_5 108.2 . . ?
C18_5 C19_5 H19A_5 109.5 . . ?
C18_5 C19_5 H19B_5 109.5 . . ?
H19A_5 C19_5 H19B_5 109.5 . . ?
C18_5 C19_5 H19C_5 109.5 . . ?
H19A_5 C19_5 H19C_5 109.5 . . ?
H19B_5 C19_5 H19C_5 109.5 . . ?
C18_5 C20_5 H20A_5 109.5 . . ?
C18_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C18_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
N1_6 C1_6 C2_6 101.61(12) . . ?
N1_6 C1_6 Ga2_1 117.55(10) . . ?
C2_6 C1_6 Ga2_1 114.12(10) . . ?
N1_6 C1_6 H1_6 107.7 . . ?
C2_6 C1_6 H1_6 107.7 . . ?
Ga2_1 C1_6 H1_6 107.7 . . ?
C9_6 N1_6 C1_6 121.01(12) . . ?
C9_6 N1_6 C6_6 121.24(12) . . ?
C1_6 N1_6 C6_6 110.90(12) . . ?
C3_6 C2_6 C4_6 108.70(14) . . ?
C3_6 C2_6 C5_6 110.98(14) . . ?
C4_6 C2_6 C5_6 111.61(13) . . ?
C3_6 C2_6 C1_6 112.34(13) . . ?
C4_6 C2_6 C1_6 112.29(14) . . ?
C5_6 C2_6 C1_6 100.80(12) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C6_6 C5_6 C2_6 106.82(13) . . ?
C6_6 C5_6 H5A_6 110.4 . . ?
C2_6 C5_6 H5A_6 110.4 . . ?
C6_6 C5_6 H5B_6 110.4 . . ?
C2_6 C5_6 H5B_6 110.4 . . ?
H5A_6 C5_6 H5B_6 108.6 . . ?
N1_6 C6_6 C8_6 115.48(12) . . ?
N1_6 C6_6 C7_6 111.12(12) . . ?
C8_6 C6_6 C7_6 106.21(12) . . ?
N1_6 C6_6 C5_6 102.22(12) . . ?
C8_6 C6_6 C5_6 110.87(13) . . ?
C7_6 C6_6 C5_6 111.03(13) . . ?
C6_6 C7_6 H7A_6 109.5 . . ?
C6_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C6_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C6_6 C8_6 H8A_6 109.5 . . ?
C6_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C6_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C10_6 C9_6 C14_6 118.14(14) . . ?
C10_6 C9_6 N1_6 119.22(13) . . ?
C14_6 C9_6 N1_6 122.63(13) . . ?
C11_6 C10_6 C9_6 119.86(14) . . ?
C11_6 C10_6 C18_6 116.70(14) . . ?
C9_6 C10_6 C18_6 123.43(14) . . ?
C12_6 C11_6 C10_6 121.61(15) . . ?
C12_6 C11_6 H11_6 119.2 . . ?
C10_6 C11_6 H11_6 119.2 . . ?
C13_6 C12_6 C11_6 118.70(15) . . ?
C13_6 C12_6 H12_6 120.6 . . ?
C11_6 C12_6 H12_6 120.6 . . ?
C12_6 C13_6 C14_6 122.13(15) . . ?
C12_6 C13_6 H13_6 118.9 . . ?
C14_6 C13_6 H13_6 118.9 . . ?
C13_6 C14_6 C9_6 119.49(14) . . ?
C13_6 C14_6 C15_6 116.60(13) . . ?
C9_6 C14_6 C15_6 123.91(14) . . ?
C14_6 C15_6 C17_6 111.54(13) . . ?
C14_6 C15_6 C16_6 111.98(13) . . ?
C17_6 C15_6 C16_6 109.48(13) . . ?
C14_6 C15_6 H15_6 107.9 . . ?
C17_6 C15_6 H15_6 107.9 . . ?
C16_6 C15_6 H15_6 107.9 . . ?
C15_6 C16_6 H16A_6 109.5 . . ?
C15_6 C16_6 H16B_6 109.5 . . ?
H16A_6 C16_6 H16B_6 109.5 . . ?
C15_6 C16_6 H16C_6 109.5 . . ?
H16A_6 C16_6 H16C_6 109.5 . . ?
H16B_6 C16_6 H16C_6 109.5 . . ?
C15_6 C17_6 H17A_6 109.5 . . ?
C15_6 C17_6 H17B_6 109.5 . . ?
H17A_6 C17_6 H17B_6 109.5 . . ?
C15_6 C17_6 H17C_6 109.5 . . ?
H17A_6 C17_6 H17C_6 109.5 . . ?
H17B_6 C17_6 H17C_6 109.5 . . ?
C10_6 C18_6 C19_6 111.44(14) . . ?
C10_6 C18_6 C20_6 111.81(14) . . ?
C19_6 C18_6 C20_6 108.35(14) . . ?
C10_6 C18_6 H18_6 108.4 . . ?
C19_6 C18_6 H18_6 108.4 . . ?
C20_6 C18_6 H18_6 108.4 . . ?
C18_6 C19_6 H19A_6 109.5 . . ?
C18_6 C19_6 H19B_6 109.5 . . ?
H19A_6 C19_6 H19B_6 109.5 . . ?
C18_6 C19_6 H19C_6 109.5 . . ?
H19A_6 C19_6 H19C_6 109.5 . . ?
H19B_6 C19_6 H19C_6 109.5 . . ?
C18_6 C20_6 H20A_6 109.5 . . ?
C18_6 C20_6 H20B_6 109.5 . . ?
H20A_6 C20_6 H20B_6 109.5 . . ?
C18_6 C20_6 H20C_6 109.5 . . ?
H20A_6 C20_6 H20C_6 109.5 . . ?
H20B_6 C20_6 H20C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2_2 C1_2 N1_2 C2_2 0.98(17) . . . . ?
Ga1_1 C1_2 N1_2 C2_2 -176.43(11) . . . . ?
N2_2 C1_2 N1_2 C4_2 178.97(14) . . . . ?
Ga1_1 C1_2 N1_2 C4_2 1.6(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 -0.48(18) . . . . ?
C4_2 N1_2 C2_2 C3_2 -178.50(14) . . . . ?
C1_2 N1_2 C2_2 C5_2 178.63(14) . . . . ?
C4_2 N1_2 C2_2 C5_2 0.6(2) . . . . ?
N1_2 C1_2 N2_2 C3_2 -1.12(17) . . . . ?
Ga1_1 C1_2 N2_2 C3_2 176.35(11) . . . . ?
N1_2 C1_2 N2_2 C7_2 -176.40(15) . . . . ?
Ga1_1 C1_2 N2_2 C7_2 1.1(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 -0.23(17) . . . . ?
C5_2 C2_2 C3_2 N2_2 -179.22(16) . . . . ?
N1_2 C2_2 C3_2 C6_2 178.92(17) . . . . ?
C5_2 C2_2 C3_2 C6_2 -0.1(3) . . . . ?
C1_2 N2_2 C3_2 C2_2 0.86(18) . . . . ?
C7_2 N2_2 C3_2 C2_2 176.14(15) . . . . ?
C1_2 N2_2 C3_2 C6_2 -178.36(15) . . . . ?
C7_2 N2_2 C3_2 C6_2 -3.1(3) . . . . ?
N2_3 C1_3 N1_3 C2_3 0.39(17) . . . . ?
Ga2_1 C1_3 N1_3 C2_3 178.20(11) . . . . ?
N2_3 C1_3 N1_3 C7_3 -177.26(14) . . . . ?
Ga2_1 C1_3 N1_3 C7_3 0.5(2) . . . . ?
C1_3 N1_3 C2_3 C3_3 0.12(18) . . . . ?
C7_3 N1_3 C2_3 C3_3 177.78(14) . . . . ?
C1_3 N1_3 C2_3 C6_3 179.47(15) . . . . ?
C7_3 N1_3 C2_3 C6_3 -2.9(2) . . . . ?
N1_3 C1_3 N2_3 C3_3 -0.76(17) . . . . ?
Ga2_1 C1_3 N2_3 C3_3 -178.49(11) . . . . ?
N1_3 C1_3 N2_3 C4_3 -175.91(14) . . . . ?
Ga2_1 C1_3 N2_3 C4_3 6.4(2) . . . . ?
N1_3 C2_3 C3_3 N2_3 -0.56(17) . . . . ?
C6_3 C2_3 C3_3 N2_3 -179.84(17) . . . . ?
N1_3 C2_3 C3_3 C5_3 178.49(17) . . . . ?
C6_3 C2_3 C3_3 C5_3 -0.8(3) . . . . ?
C1_3 N2_3 C3_3 C2_3 0.85(18) . . . . ?
C4_3 N2_3 C3_3 C2_3 176.02(15) . . . . ?
C1_3 N2_3 C3_3 C5_3 -178.28(15) . . . . ?
C4_3 N2_3 C3_3 C5_3 -3.1(2) . . . . ?
C2_5 C1_5 N1_5 C9_5 177.78(12) . . . . ?
Ga1_1 C1_5 N1_5 C9_5 54.62(16) . . . . ?
C2_5 C1_5 N1_5 C4_5 -31.80(15) . . . . ?
Ga1_1 C1_5 N1_5 C4_5 -154.96(10) . . . . ?
N1_5 C1_5 C2_5 C8_5 157.77(13) . . . . ?
Ga1_1 C1_5 C2_5 C8_5 -75.30(14) . . . . ?
N1_5 C1_5 C2_5 C3_5 39.70(14) . . . . ?
Ga1_1 C1_5 C2_5 C3_5 166.63(10) . . . . ?
N1_5 C1_5 C2_5 C7_5 -79.00(15) . . . . ?
Ga1_1 C1_5 C2_5 C7_5 47.93(15) . . . . ?
C8_5 C2_5 C3_5 C4_5 -155.51(13) . . . . ?
C7_5 C2_5 C3_5 C4_5 82.83(16) . . . . ?
C1_5 C2_5 C3_5 C4_5 -35.66(15) . . . . ?
C9_5 N1_5 C4_5 C5_5 39.20(19) . . . . ?
C1_5 N1_5 C4_5 C5_5 -110.88(15) . . . . ?
C9_5 N1_5 C4_5 C3_5 159.78(13) . . . . ?
C1_5 N1_5 C4_5 C3_5 9.70(15) . . . . ?
C9_5 N1_5 C4_5 C6_5 -81.93(17) . . . . ?
C1_5 N1_5 C4_5 C6_5 128.00(14) . . . . ?
C2_5 C3_5 C4_5 N1_5 16.75(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 139.29(13) . . . . ?
C2_5 C3_5 C4_5 C6_5 -102.30(15) . . . . ?
C1_5 N1_5 C9_5 C10_5 -117.85(15) . . . . ?
C4_5 N1_5 C9_5 C10_5 94.73(16) . . . . ?
C1_5 N1_5 C9_5 C14_5 61.31(19) . . . . ?
C4_5 N1_5 C9_5 C14_5 -86.11(18) . . . . ?
C14_5 C9_5 C10_5 C11_5 -0.6(2) . . . . ?
N1_5 C9_5 C10_5 C11_5 178.63(13) . . . . ?
C14_5 C9_5 C10_5 C18_5 179.42(14) . . . . ?
N1_5 C9_5 C10_5 C18_5 -1.4(2) . . . . ?
C9_5 C10_5 C11_5 C12_5 -1.4(2) . . . . ?
C18_5 C10_5 C11_5 C12_5 178.58(14) . . . . ?
C10_5 C11_5 C12_5 C13_5 1.7(2) . . . . ?
C11_5 C12_5 C13_5 C14_5 0.1(2) . . . . ?
C12_5 C13_5 C14_5 C9_5 -2.1(2) . . . . ?
C12_5 C13_5 C14_5 C15_5 175.79(14) . . . . ?
C10_5 C9_5 C14_5 C13_5 2.3(2) . . . . ?
N1_5 C9_5 C14_5 C13_5 -176.89(14) . . . . ?
C10_5 C9_5 C14_5 C15_5 -175.46(13) . . . . ?
N1_5 C9_5 C14_5 C15_5 5.4(2) . . . . ?
C13_5 C14_5 C15_5 C17_5 66.41(18) . . . . ?
C9_5 C14_5 C15_5 C17_5 -115.79(16) . . . . ?
C13_5 C14_5 C15_5 C16_5 -56.55(19) . . . . ?
C9_5 C14_5 C15_5 C16_5 121.25(16) . . . . ?
C11_5 C10_5 C18_5 C20_5 -61.86(19) . . . . ?
C9_5 C10_5 C18_5 C20_5 118.16(16) . . . . ?
C11_5 C10_5 C18_5 C19_5 60.03(18) . . . . ?
C9_5 C10_5 C18_5 C19_5 -119.96(16) . . . . ?
C2_6 C1_6 N1_6 C9_6 -176.53(13) . . . . ?
Ga2_1 C1_6 N1_6 C9_6 -51.24(16) . . . . ?
C2_6 C1_6 N1_6 C6_6 32.17(15) . . . . ?
Ga2_1 C1_6 N1_6 C6_6 157.46(10) . . . . ?
N1_6 C1_6 C2_6 C3_6 -159.01(13) . . . . ?
Ga2_1 C1_6 C2_6 C3_6 73.44(16) . . . . ?
N1_6 C1_6 C2_6 C4_6 78.10(15) . . . . ?
Ga2_1 C1_6 C2_6 C4_6 -49.44(15) . . . . ?
N1_6 C1_6 C2_6 C5_6 -40.81(14) . . . . ?
Ga2_1 C1_6 C2_6 C5_6 -168.36(10) . . . . ?
C3_6 C2_6 C5_6 C6_6 156.17(13) . . . . ?
C4_6 C2_6 C5_6 C6_6 -82.42(16) . . . . ?
C1_6 C2_6 C5_6 C6_6 36.99(15) . . . . ?
C9_6 N1_6 C6_6 C8_6 -39.94(19) . . . . ?
C1_6 N1_6 C6_6 C8_6 111.28(14) . . . . ?
C9_6 N1_6 C6_6 C7_6 81.10(16) . . . . ?
C1_6 N1_6 C6_6 C7_6 -127.68(13) . . . . ?
C9_6 N1_6 C6_6 C5_6 -160.40(13) . . . . ?
C1_6 N1_6 C6_6 C5_6 -9.18(15) . . . . ?
C2_6 C5_6 C6_6 N1_6 -17.88(15) . . . . ?
C2_6 C5_6 C6_6 C8_6 -141.49(13) . . . . ?
C2_6 C5_6 C6_6 C7_6 100.69(15) . . . . ?
C1_6 N1_6 C9_6 C10_6 116.48(15) . . . . ?
C6_6 N1_6 C9_6 C10_6 -95.17(17) . . . . ?
C1_6 N1_6 C9_6 C14_6 -62.51(19) . . . . ?
C6_6 N1_6 C9_6 C14_6 85.84(18) . . . . ?
C14_6 C9_6 C10_6 C11_6 -1.2(2) . . . . ?
N1_6 C9_6 C10_6 C11_6 179.76(14) . . . . ?
C14_6 C9_6 C10_6 C18_6 177.40(14) . . . . ?
N1_6 C9_6 C10_6 C18_6 -1.6(2) . . . . ?
C9_6 C10_6 C11_6 C12_6 2.7(2) . . . . ?
C18_6 C10_6 C11_6 C12_6 -176.04(15) . . . . ?
C10_6 C11_6 C12_6 C13_6 -1.4(3) . . . . ?
C11_6 C12_6 C13_6 C14_6 -1.2(3) . . . . ?
C12_6 C13_6 C14_6 C9_6 2.6(2) . . . . ?
C12_6 C13_6 C14_6 C15_6 -176.37(15) . . . . ?
C10_6 C9_6 C14_6 C13_6 -1.4(2) . . . . ?
N1_6 C9_6 C14_6 C13_6 177.64(14) . . . . ?
C10_6 C9_6 C14_6 C15_6 177.57(14) . . . . ?
N1_6 C9_6 C14_6 C15_6 -3.4(2) . . . . ?
C13_6 C14_6 C15_6 C17_6 53.41(19) . . . . ?
C9_6 C14_6 C15_6 C17_6 -125.54(16) . . . . ?
C13_6 C14_6 C15_6 C16_6 -69.68(18) . . . . ?
C9_6 C14_6 C15_6 C16_6 111.36(16) . . . . ?
C11_6 C10_6 C18_6 C19_6 59.81(19) . . . . ?
C9_6 C10_6 C18_6 C19_6 -118.84(17) . . . . ?
C11_6 C10_6 C18_6 C20_6 -61.6(2) . . . . ?
C9_6 C10_6 C18_6 C20_6 119.73(17) . . . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.062

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_17
_database_code_depnum_ccdc_archive 'CCDC 2008680'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H52 Cl2 Ga N3'
_chemical_formula_sum            'C31 H52 Cl2 Ga N3'
_chemical_formula_weight         607.37

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/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                   15.21640(10)
_cell_length_b                   10.86010(10)
_cell_length_c                   19.7874(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.3350(10)
_cell_angle_gamma                90
_cell_volume                     3267.19(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    18634
_cell_measurement_theta_min      2.9320
_cell_measurement_theta_max      77.0990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    2.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33398
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6210
_reflns_number_gt                5730
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_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+1.2756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6210
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.69775(2) 0.40795(2) 0.39628(2) 0.01578(7) Uani 1 1 d . . . . .
Cl2 Cl 0.59856(2) 0.27973(3) 0.34766(2) 0.01979(9) Uani 1 1 d . . . . .
Cl3 Cl 0.71799(3) 0.32542(3) 0.49874(2) 0.02417(10) Uani 1 1 d . . . . .
C1_1 C 0.62453(10) 0.56760(14) 0.40377(8) 0.0170(3) Uani 1 1 d . . . . .
N1_1 N 0.61308(9) 0.63968(12) 0.45832(7) 0.0181(3) Uani 1 1 d . . . . .
C2_1 C 0.51993(11) 0.70924(14) 0.37901(8) 0.0205(3) Uani 1 1 d . . . . .
N2_1 N 0.56854(9) 0.61147(12) 0.35446(7) 0.0180(3) Uani 1 1 d . . . . .
C3_1 C 0.54814(11) 0.72730(14) 0.44425(8) 0.0202(3) Uani 1 1 d . . . . .
C4_1 C 0.51645(12) 0.82167(15) 0.49265(9) 0.0257(4) Uani 1 1 d . . . . .
H4A_1 H 0.5094 0.7843 0.5361 0.038 Uiso 1 1 calc R U . . .
H4B_1 H 0.4610 0.8540 0.4760 0.038 Uiso 1 1 calc R U . . .
H4C_1 H 0.5586 0.8873 0.4969 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.44503(11) 0.77137(15) 0.34203(9) 0.0251(4) Uani 1 1 d . . . . .
H5A_1 H 0.4600 0.7860 0.2961 0.038 Uiso 1 1 calc R U . . .
H5B_1 H 0.4329 0.8484 0.3636 0.038 Uiso 1 1 calc R U . . .
H5C_1 H 0.3939 0.7197 0.3427 0.038 Uiso 1 1 calc R U . . .
C6_1 C 0.56827(11) 0.56941(15) 0.28317(8) 0.0208(3) Uani 1 1 d . . . . .
H6_1 H 0.6079 0.4984 0.2818 0.025 Uiso 1 1 calc R U . . .
C7_1 C 0.60608(12) 0.66838(16) 0.23774(9) 0.0271(4) Uani 1 1 d . . . . .
H7A_1 H 0.5662 0.7369 0.2344 0.041 Uiso 1 1 calc R U . . .
H7B_1 H 0.6139 0.6348 0.1935 0.041 Uiso 1 1 calc R U . . .
H7C_1 H 0.6618 0.6956 0.2568 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.47758(11) 0.52460(15) 0.25798(8) 0.0243(3) Uani 1 1 d . . . . .
H8A_1 H 0.4585 0.4593 0.2866 0.036 Uiso 1 1 calc R U . . .
H8B_1 H 0.4808 0.4948 0.2125 0.036 Uiso 1 1 calc R U . . .
H8C_1 H 0.4364 0.5915 0.2590 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.66020(11) 0.61902(15) 0.52451(8) 0.0195(3) Uani 1 1 d . . . . .
H9_1 H 0.7060 0.5579 0.5167 0.023 Uiso 1 1 calc R U . . .
C10_1 C 0.70730(12) 0.73455(16) 0.55096(9) 0.0275(4) Uani 1 1 d . . . . .
H10A_1 H 0.7382 0.7722 0.5150 0.041 Uiso 1 1 calc R U . . .
H10B_1 H 0.7484 0.7126 0.5871 0.041 Uiso 1 1 calc R U . . .
H10C_1 H 0.6649 0.7915 0.5674 0.041 Uiso 1 1 calc R U . . .
C11_1 C 0.59907(12) 0.56158(16) 0.57446(9) 0.0255(4) Uani 1 1 d . . . . .
H11A_1 H 0.5560 0.6211 0.5869 0.038 Uiso 1 1 calc R U . . .
H11B_1 H 0.6326 0.5357 0.6141 0.038 Uiso 1 1 calc R U . . .
H11C_1 H 0.5700 0.4917 0.5540 0.038 Uiso 1 1 calc R U . . .
C1_2 C 0.80467(11) 0.41374(14) 0.34087(8) 0.0192(3) Uani 1 1 d . . . . .
H1_2 H 0.7840 0.4255 0.2938 0.023 Uiso 1 1 calc R U . . .
N1_2 N 0.85633(9) 0.29825(13) 0.34306(7) 0.0220(3) Uani 1 1 d . . . . .
C2_2 C 0.86999(11) 0.52031(16) 0.35802(9) 0.0245(4) Uani 1 1 d . . . . .
C3_2 C 0.95981(11) 0.46177(18) 0.34453(9) 0.0283(4) Uani 1 1 d . . . . .
H3A_2 H 0.9750 0.4758 0.2980 0.034 Uiso 1 1 calc R U . . .
H3B_2 H 1.0053 0.4976 0.3741 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.95160(11) 0.32320(18) 0.35834(9) 0.0280(4) Uani 1 1 d . . . . .
C5_2 C 0.84935(13) 0.62995(17) 0.31171(10) 0.0323(4) Uani 1 1 d . . . . .
H5A_2 H 0.8554 0.6058 0.2655 0.048 Uiso 1 1 calc R U . . .
H5B_2 H 0.8895 0.6959 0.3226 0.048 Uiso 1 1 calc R U . . .
H5C_2 H 0.7902 0.6571 0.3179 0.048 Uiso 1 1 calc R U . . .
C6_2 C 0.86764(12) 0.56743(18) 0.43115(10) 0.0313(4) Uani 1 1 d . . . . .
H6A_2 H 0.8134 0.6105 0.4372 0.047 Uiso 1 1 calc R U . . .
H6B_2 H 0.9162 0.6223 0.4401 0.047 Uiso 1 1 calc R U . . .
H6C_2 H 0.8718 0.4990 0.4618 0.047 Uiso 1 1 calc R U . . .
C7_2 C 0.97638(14) 0.2916(2) 0.43231(10) 0.0387(5) Uani 1 1 d . . . . .
H7A_2 H 0.9343 0.3278 0.4612 0.058 Uiso 1 1 calc R U . . .
H7B_2 H 1.0339 0.3235 0.4439 0.058 Uiso 1 1 calc R U . . .
H7C_2 H 0.9765 0.2039 0.4380 0.058 Uiso 1 1 calc R U . . .
C8_2 C 1.01168(12) 0.2486(2) 0.31388(11) 0.0378(5) Uani 1 1 d . . . . .
H8A_2 H 1.0009 0.1623 0.3202 0.057 Uiso 1 1 calc R U . . .
H8B_2 H 1.0720 0.2666 0.3262 0.057 Uiso 1 1 calc R U . . .
H8C_2 H 0.9999 0.2698 0.2673 0.057 Uiso 1 1 calc R U . . .
C9_2 C 0.82807(11) 0.19881(15) 0.29962(9) 0.0230(3) Uani 1 1 d . . . . .
C10_2 C 0.80562(12) 0.08562(16) 0.32991(10) 0.0271(4) Uani 1 1 d . . . . .
C11_2 C 0.77962(13) -0.01319(17) 0.28866(10) 0.0330(4) Uani 1 1 d . . . . .
H11_2 H 0.7666 -0.0883 0.3085 0.040 Uiso 1 1 calc R U . . .
C12_2 C 0.77285(14) -0.00202(17) 0.21939(10) 0.0359(4) Uani 1 1 d . . . . .
H12_2 H 0.7552 -0.0688 0.1928 0.043 Uiso 1 1 calc R U . . .
C13_2 C 0.79254(12) 0.10955(17) 0.18961(10) 0.0304(4) Uani 1 1 d . . . . .
H13_2 H 0.7864 0.1174 0.1429 0.036 Uiso 1 1 calc R U . . .
C14_2 C 0.82149(11) 0.21068(16) 0.22818(9) 0.0240(3) Uani 1 1 d . . . . .
C15_2 C 0.84723(11) 0.32663(17) 0.19039(9) 0.0257(4) Uani 1 1 d . . . . .
H15_2 H 0.8765 0.3825 0.2230 0.031 Uiso 1 1 calc R U . . .
C16_2 C 0.76732(12) 0.39409(17) 0.15839(9) 0.0279(4) Uani 1 1 d . . . . .
H16A_2 H 0.7415 0.3449 0.1225 0.042 Uiso 1 1 calc R U . . .
H16B_2 H 0.7857 0.4717 0.1405 0.042 Uiso 1 1 calc R U . . .
H16C_2 H 0.7248 0.4079 0.1921 0.042 Uiso 1 1 calc R U . . .
C17_2 C 0.91158(13) 0.2993(2) 0.13445(10) 0.0375(5) Uani 1 1 d . . . . .
H17A_2 H 0.9598 0.2512 0.1528 0.056 Uiso 1 1 calc R U . . .
H17B_2 H 0.9334 0.3754 0.1170 0.056 Uiso 1 1 calc R U . . .
H17C_2 H 0.8817 0.2542 0.0987 0.056 Uiso 1 1 calc R U . . .
C18_2 C 0.80844(13) 0.06591(17) 0.40603(10) 0.0306(4) Uani 1 1 d . . . . .
H18_2 H 0.8211 0.1454 0.4277 0.037 Uiso 1 1 calc R U . . .
C19_2 C 0.88214(16) -0.0242(2) 0.42811(11) 0.0437(5) Uani 1 1 d . . . . .
H19A_2 H 0.8696 -0.1041 0.4093 0.066 Uiso 1 1 calc R U . . .
H19B_2 H 0.8856 -0.0297 0.4766 0.066 Uiso 1 1 calc R U . . .
H19C_2 H 0.9372 0.0049 0.4123 0.066 Uiso 1 1 calc R U . . .
C20_2 C 0.72074(15) 0.01927(18) 0.43128(11) 0.0387(5) Uani 1 1 d . . . . .
H20A_2 H 0.6744 0.0741 0.4163 0.058 Uiso 1 1 calc R U . . .
H20B_2 H 0.7236 0.0161 0.4798 0.058 Uiso 1 1 calc R U . . .
H20C_2 H 0.7092 -0.0617 0.4135 0.058 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 C1_2 1.9996(16) . ?
Ga1 C1_1 2.0695(15) . ?
Ga1 Cl3 2.2266(4) . ?
Ga1 Cl2 2.2415(4) . ?
C1_1 N1_1 1.350(2) . ?
C1_1 N2_1 1.355(2) . ?
N1_1 C3_1 1.392(2) . ?
N1_1 C9_1 1.484(2) . ?
C2_1 C3_1 1.358(2) . ?
C2_1 N2_1 1.393(2) . ?
C2_1 C5_1 1.490(2) . ?
N2_1 C6_1 1.483(2) . ?
C3_1 C4_1 1.496(2) . ?
C4_1 H4A_1 0.9600 . ?
C4_1 H4B_1 0.9600 . ?
C4_1 H4C_1 0.9600 . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C6_1 C8_1 1.528(2) . ?
C6_1 C7_1 1.528(2) . ?
C6_1 H6_1 0.9800 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8B_1 0.9600 . ?
C8_1 H8C_1 0.9600 . ?
C9_1 C11_1 1.519(2) . ?
C9_1 C10_1 1.527(2) . ?
C9_1 H9_1 0.9800 . ?
C10_1 H10A_1 0.9600 . ?
C10_1 H10B_1 0.9600 . ?
C10_1 H10C_1 0.9600 . ?
C11_1 H11A_1 0.9600 . ?
C11_1 H11B_1 0.9600 . ?
C11_1 H11C_1 0.9600 . ?
C1_2 N1_2 1.480(2) . ?
C1_2 C2_2 1.554(2) . ?
C1_2 H1_2 0.9800 . ?
N1_2 C9_2 1.435(2) . ?
N1_2 C4_2 1.494(2) . ?
C2_2 C5_2 1.527(3) . ?
C2_2 C6_2 1.537(2) . ?
C2_2 C3_2 1.540(2) . ?
C3_2 C4_2 1.535(3) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 C8_2 1.527(2) . ?
C4_2 C7_2 1.535(3) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C10_2 1.415(3) . ?
C9_2 C14_2 1.419(2) . ?
C10_2 C11_2 1.396(3) . ?
C10_2 C18_2 1.520(3) . ?
C11_2 C12_2 1.376(3) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.385(3) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.398(2) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.524(3) . ?
C15_2 C16_2 1.534(2) . ?
C15_2 C17_2 1.536(2) . ?
C15_2 H15_2 0.9800 . ?
C16_2 H16A_2 0.9600 . ?
C16_2 H16B_2 0.9600 . ?
C16_2 H16C_2 0.9600 . ?
C17_2 H17A_2 0.9600 . ?
C17_2 H17B_2 0.9600 . ?
C17_2 H17C_2 0.9600 . ?
C18_2 C20_2 1.530(3) . ?
C18_2 C19_2 1.538(3) . ?
C18_2 H18_2 0.9800 . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?

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
C1_2 Ga1 C1_1 117.73(6) . . ?
C1_2 Ga1 Cl3 115.24(5) . . ?
C1_1 Ga1 Cl3 109.09(4) . . ?
C1_2 Ga1 Cl2 109.45(5) . . ?
C1_1 Ga1 Cl2 101.31(4) . . ?
Cl3 Ga1 Cl2 101.916(16) . . ?
N1_1 C1_1 N2_1 105.89(13) . . ?
N1_1 C1_1 Ga1 129.07(11) . . ?
N2_1 C1_1 Ga1 124.57(11) . . ?
C1_1 N1_1 C3_1 110.49(13) . . ?
C1_1 N1_1 C9_1 122.98(13) . . ?
C3_1 N1_1 C9_1 126.39(13) . . ?
C3_1 C2_1 N2_1 106.84(14) . . ?
C3_1 C2_1 C5_1 127.38(15) . . ?
N2_1 C2_1 C5_1 125.48(15) . . ?
C1_1 N2_1 C2_1 110.13(13) . . ?
C1_1 N2_1 C6_1 123.64(13) . . ?
C2_1 N2_1 C6_1 125.85(13) . . ?
C2_1 C3_1 N1_1 106.61(14) . . ?
C2_1 C3_1 C4_1 127.58(15) . . ?
N1_1 C3_1 C4_1 125.81(15) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
N2_1 C6_1 C8_1 112.09(13) . . ?
N2_1 C6_1 C7_1 110.88(13) . . ?
C8_1 C6_1 C7_1 112.88(14) . . ?
N2_1 C6_1 H6_1 106.9 . . ?
C8_1 C6_1 H6_1 106.9 . . ?
C7_1 C6_1 H6_1 106.9 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N1_1 C9_1 C11_1 110.47(13) . . ?
N1_1 C9_1 C10_1 112.42(13) . . ?
C11_1 C9_1 C10_1 113.95(14) . . ?
N1_1 C9_1 H9_1 106.5 . . ?
C11_1 C9_1 H9_1 106.5 . . ?
C10_1 C9_1 H9_1 106.5 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 C11_1 H11A_1 109.5 . . ?
C9_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C9_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N1_2 C1_2 C2_2 106.89(13) . . ?
N1_2 C1_2 Ga1 113.60(11) . . ?
C2_2 C1_2 Ga1 115.54(11) . . ?
N1_2 C1_2 H1_2 106.8 . . ?
C2_2 C1_2 H1_2 106.8 . . ?
Ga1 C1_2 H1_2 106.8 . . ?
C9_2 N1_2 C1_2 118.32(13) . . ?
C9_2 N1_2 C4_2 121.50(13) . . ?
C1_2 N1_2 C4_2 111.23(13) . . ?
C5_2 C2_2 C6_2 107.05(15) . . ?
C5_2 C2_2 C3_2 112.34(15) . . ?
C6_2 C2_2 C3_2 110.82(14) . . ?
C5_2 C2_2 C1_2 109.61(14) . . ?
C6_2 C2_2 C1_2 114.48(14) . . ?
C3_2 C2_2 C1_2 102.65(13) . . ?
C4_2 C3_2 C2_2 107.12(14) . . ?
C4_2 C3_2 H3A_2 110.3 . . ?
C2_2 C3_2 H3A_2 110.3 . . ?
C4_2 C3_2 H3B_2 110.3 . . ?
C2_2 C3_2 H3B_2 110.3 . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
N1_2 C4_2 C8_2 112.70(14) . . ?
N1_2 C4_2 C7_2 110.56(16) . . ?
C8_2 C4_2 C7_2 107.53(16) . . ?
N1_2 C4_2 C3_2 103.13(13) . . ?
C8_2 C4_2 C3_2 111.27(17) . . ?
C7_2 C4_2 C3_2 111.71(15) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C10_2 C9_2 C14_2 119.49(15) . . ?
C10_2 C9_2 N1_2 118.13(15) . . ?
C14_2 C9_2 N1_2 122.38(16) . . ?
C11_2 C10_2 C9_2 119.18(17) . . ?
C11_2 C10_2 C18_2 117.84(17) . . ?
C9_2 C10_2 C18_2 122.97(16) . . ?
C12_2 C11_2 C10_2 121.52(18) . . ?
C12_2 C11_2 H11_2 119.2 . . ?
C10_2 C11_2 H11_2 119.2 . . ?
C11_2 C12_2 C13_2 119.48(17) . . ?
C11_2 C12_2 H12_2 120.3 . . ?
C13_2 C12_2 H12_2 120.3 . . ?
C12_2 C13_2 C14_2 121.58(18) . . ?
C12_2 C13_2 H13_2 119.2 . . ?
C14_2 C13_2 H13_2 119.2 . . ?
C13_2 C14_2 C9_2 118.70(17) . . ?
C13_2 C14_2 C15_2 117.57(16) . . ?
C9_2 C14_2 C15_2 123.70(15) . . ?
C14_2 C15_2 C16_2 112.45(14) . . ?
C14_2 C15_2 C17_2 112.21(15) . . ?
C16_2 C15_2 C17_2 108.22(15) . . ?
C14_2 C15_2 H15_2 107.9 . . ?
C16_2 C15_2 H15_2 107.9 . . ?
C17_2 C15_2 H15_2 107.9 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C10_2 C18_2 C20_2 112.35(16) . . ?
C10_2 C18_2 C19_2 111.21(16) . . ?
C20_2 C18_2 C19_2 109.40(17) . . ?
C10_2 C18_2 H18_2 107.9 . . ?
C20_2 C18_2 H18_2 107.9 . . ?
C19_2 C18_2 H18_2 107.9 . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C18_2 C20_2 H20A_2 109.5 . . ?
C18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2_1 C1_1 N1_1 C3_1 1.58(17) . . . . ?
Ga1 C1_1 N1_1 C3_1 -170.73(11) . . . . ?
N2_1 C1_1 N1_1 C9_1 177.57(13) . . . . ?
Ga1 C1_1 N1_1 C9_1 5.3(2) . . . . ?
N1_1 C1_1 N2_1 C2_1 -1.79(17) . . . . ?
Ga1 C1_1 N2_1 C2_1 170.96(11) . . . . ?
N1_1 C1_1 N2_1 C6_1 171.52(14) . . . . ?
Ga1 C1_1 N2_1 C6_1 -15.7(2) . . . . ?
C3_1 C2_1 N2_1 C1_1 1.34(18) . . . . ?
C5_1 C2_1 N2_1 C1_1 -172.69(15) . . . . ?
C3_1 C2_1 N2_1 C6_1 -171.79(14) . . . . ?
C5_1 C2_1 N2_1 C6_1 14.2(3) . . . . ?
N2_1 C2_1 C3_1 N1_1 -0.33(17) . . . . ?
C5_1 C2_1 C3_1 N1_1 173.54(15) . . . . ?
N2_1 C2_1 C3_1 C4_1 179.96(16) . . . . ?
C5_1 C2_1 C3_1 C4_1 -6.2(3) . . . . ?
C1_1 N1_1 C3_1 C2_1 -0.78(18) . . . . ?
C9_1 N1_1 C3_1 C2_1 -176.60(14) . . . . ?
C1_1 N1_1 C3_1 C4_1 178.94(15) . . . . ?
C9_1 N1_1 C3_1 C4_1 3.1(3) . . . . ?
C1_1 N2_1 C6_1 C8_1 125.46(16) . . . . ?
C2_1 N2_1 C6_1 C8_1 -62.3(2) . . . . ?
C1_1 N2_1 C6_1 C7_1 -107.38(17) . . . . ?
C2_1 N2_1 C6_1 C7_1 64.9(2) . . . . ?
C1_1 N1_1 C9_1 C11_1 -104.30(17) . . . . ?
C3_1 N1_1 C9_1 C11_1 71.03(19) . . . . ?
C1_1 N1_1 C9_1 C10_1 127.18(16) . . . . ?
C3_1 N1_1 C9_1 C10_1 -57.5(2) . . . . ?
C2_2 C1_2 N1_2 C9_2 -149.62(14) . . . . ?
Ga1 C1_2 N1_2 C9_2 81.73(16) . . . . ?
C2_2 C1_2 N1_2 C4_2 -1.83(18) . . . . ?
Ga1 C1_2 N1_2 C4_2 -130.47(12) . . . . ?
N1_2 C1_2 C2_2 C5_2 138.66(14) . . . . ?
Ga1 C1_2 C2_2 C5_2 -93.82(15) . . . . ?
N1_2 C1_2 C2_2 C6_2 -101.06(17) . . . . ?
Ga1 C1_2 C2_2 C6_2 26.45(19) . . . . ?
N1_2 C1_2 C2_2 C3_2 19.09(17) . . . . ?
Ga1 C1_2 C2_2 C3_2 146.61(12) . . . . ?
C5_2 C2_2 C3_2 C4_2 -147.16(15) . . . . ?
C6_2 C2_2 C3_2 C4_2 93.14(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 -29.51(17) . . . . ?
C9_2 N1_2 C4_2 C8_2 10.2(2) . . . . ?
C1_2 N1_2 C4_2 C8_2 -136.42(17) . . . . ?
C9_2 N1_2 C4_2 C7_2 -110.17(18) . . . . ?
C1_2 N1_2 C4_2 C7_2 103.21(17) . . . . ?
C9_2 N1_2 C4_2 C3_2 130.28(16) . . . . ?
C1_2 N1_2 C4_2 C3_2 -16.34(17) . . . . ?
C2_2 C3_2 C4_2 N1_2 28.54(17) . . . . ?
C2_2 C3_2 C4_2 C8_2 149.60(15) . . . . ?
C2_2 C3_2 C4_2 C7_2 -90.22(17) . . . . ?
C1_2 N1_2 C9_2 C10_2 -119.96(17) . . . . ?
C4_2 N1_2 C9_2 C10_2 95.7(2) . . . . ?
C1_2 N1_2 C9_2 C14_2 59.6(2) . . . . ?
C4_2 N1_2 C9_2 C14_2 -84.7(2) . . . . ?
C14_2 C9_2 C10_2 C11_2 1.7(3) . . . . ?
N1_2 C9_2 C10_2 C11_2 -178.74(16) . . . . ?
C14_2 C9_2 C10_2 C18_2 -178.36(16) . . . . ?
N1_2 C9_2 C10_2 C18_2 1.2(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 -1.9(3) . . . . ?
C18_2 C10_2 C11_2 C12_2 178.09(18) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.3(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.7(3) . . . . ?
C12_2 C13_2 C14_2 C9_2 -1.9(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.04(17) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.2(2) . . . . ?
N1_2 C9_2 C14_2 C13_2 -179.37(15) . . . . ?
C10_2 C9_2 C14_2 C15_2 -177.63(16) . . . . ?
N1_2 C9_2 C14_2 C15_2 2.8(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 72.0(2) . . . . ?
C9_2 C14_2 C15_2 C16_2 -110.17(18) . . . . ?
C13_2 C14_2 C15_2 C17_2 -50.3(2) . . . . ?
C9_2 C14_2 C15_2 C17_2 127.55(17) . . . . ?
C11_2 C10_2 C18_2 C20_2 -54.8(2) . . . . ?
C9_2 C10_2 C18_2 C20_2 125.21(18) . . . . ?
C11_2 C10_2 C18_2 C19_2 68.2(2) . . . . ?
C9_2 C10_2 C18_2 C19_2 -111.8(2) . . . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_16
_database_code_depnum_ccdc_archive 'CCDC 2008683'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H53 Cl Ga N3'
_chemical_formula_sum            'C31 H53 Cl Ga N3'
_chemical_formula_weight         572.93

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

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

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

_cell_length_a                   9.3866(9)
_cell_length_b                   17.0136(17)
_cell_length_c                   21.570(2)
_cell_angle_alpha                111.875(4)
_cell_angle_beta                 98.356(4)
_cell_angle_gamma                91.005(4)
_cell_volume                     3153.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41354
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         26.778
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13280
_reflns_number_gt                10702
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+8.0231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13280
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_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
Ga01 Ga 0.47894(3) 0.31480(2) 0.26717(2) 0.01082(7) Uani 1 1 d . . . . .
Cl1 Cl -0.06231(7) 0.56307(4) 0.14737(3) 0.01634(13) Uani 1 1 d . . . . .
Ga1 Ga 0.06704(3) 0.67117(2) 0.23983(2) 0.01091(7) Uani 1 1 d . . . . .
Cl04 Cl 0.60690(7) 0.41476(4) 0.36501(3) 0.01742(14) Uani 1 1 d . . . . .
N005 N 0.1658(2) 0.36114(13) 0.24984(11) 0.0130(4) Uani 1 1 d . . . . .
N008 N 0.2309(2) 0.36119(13) 0.35036(11) 0.0134(4) Uani 1 1 d . . . . .
H8 H 0.041(4) 0.644(2) 0.2968(16) 0.032(9) Uiso 1 1 d . . . . .
N009 N 0.5338(2) 0.14321(13) 0.17942(10) 0.0110(4) Uani 1 1 d . . . . .
C00B C 0.2737(3) 0.34088(15) 0.28910(12) 0.0124(5) Uani 1 1 d . . . . .
C00E C 0.5290(3) 0.19516(15) 0.25194(12) 0.0107(5) Uani 1 1 d . . . . .
H00E H 0.4554 0.1680 0.2669 0.013 Uiso 1 1 calc R U . . .
C00G C 0.4206(3) 0.14104(15) 0.12613(12) 0.0116(5) Uani 1 1 d . . . . .
C00H C 0.1690(3) 0.34148(16) 0.17661(12) 0.0124(5) Uani 1 1 d . . . . .
H00H H 0.2394 0.2990 0.1629 0.015 Uiso 1 1 calc R U . . .
C00J C 0.3117(3) 0.33683(17) 0.40437(13) 0.0168(5) Uani 1 1 d . . . . .
H00J H 0.4050 0.3196 0.3907 0.020 Uiso 1 1 calc R U . . .
C00K C 0.6192(3) 0.06739(16) 0.17238(13) 0.0128(5) Uani 1 1 d . . . . .
C00L C 0.2780(3) 0.10389(16) 0.11849(13) 0.0136(5) Uani 1 1 d . . . . .
C00M C 0.0570(3) 0.39747(16) 0.28719(13) 0.0152(5) Uani 1 1 d . . . . .
C00N C 0.1735(3) 0.10172(17) 0.06453(14) 0.0180(6) Uani 1 1 d . . . . .
H00N H 0.0810 0.0775 0.0599 0.022 Uiso 1 1 calc R U . . .
C00P C 0.0977(3) 0.39645(16) 0.35024(14) 0.0163(5) Uani 1 1 d . . . . .
C00S C 0.4495(3) 0.17729(16) 0.07880(13) 0.0147(5) Uani 1 1 d . . . . .
C00T C 0.6956(3) 0.08906(16) 0.24595(13) 0.0156(5) Uani 1 1 d . . . . .
H00A H 0.6515 0.0541 0.2658 0.019 Uiso 1 1 calc R U . . .
H00B H 0.7969 0.0784 0.2466 0.019 Uiso 1 1 calc R U . . .
C00W C 0.1270(3) 0.12664(17) 0.21002(14) 0.0195(6) Uani 1 1 d . . . . .
H00C H 0.0422 0.1291 0.1802 0.029 Uiso 1 1 calc R U . . .
H00D H 0.1737 0.1827 0.2340 0.029 Uiso 1 1 calc R U . . .
H00F H 0.1000 0.1043 0.2419 0.029 Uiso 1 1 calc R U . . .
C00X C 0.7266(3) 0.05859(17) 0.12349(14) 0.0188(6) Uani 1 1 d . . . . .
H00G H 0.6749 0.0425 0.0782 0.028 Uiso 1 1 calc R U . . .
H00I H 0.7907 0.0159 0.1253 0.028 Uiso 1 1 calc R U . . .
H00K H 0.7816 0.1119 0.1362 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.5303(3) -0.01854(16) 0.14543(14) 0.0196(6) Uani 1 1 d . . . . .
H00L H 0.4726 -0.0270 0.1025 0.029 Uiso 1 1 calc R U . . .
H00M H 0.4684 -0.0191 0.1770 0.029 Uiso 1 1 calc R U . . .
H00O H 0.5942 -0.0632 0.1399 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.6800(3) 0.18384(16) 0.28652(13) 0.0130(5) Uani 1 1 d . . . . .
C010 C 0.2226(3) 0.41900(17) 0.16517(14) 0.0201(6) Uani 1 1 d . . . . .
H01A H 0.2310 0.4033 0.1183 0.030 Uiso 1 1 calc R U . . .
H01B H 0.3153 0.4407 0.1927 0.030 Uiso 1 1 calc R U . . .
H01C H 0.1554 0.4619 0.1773 0.030 Uiso 1 1 calc R U . . .
H10 H 0.501(4) 0.351(2) 0.2131(17) 0.038(10) Uiso 1 1 d . . . . .
C014 C 0.2311(3) 0.06879(16) 0.16852(13) 0.0153(5) Uani 1 1 d . . . . .
H014 H 0.3173 0.0680 0.1999 0.018 Uiso 1 1 calc R U . . .
C017 C 0.2345(3) 0.25905(19) 0.40780(15) 0.0260(7) Uani 1 1 d . . . . .
H01D H 0.1419 0.2732 0.4210 0.039 Uiso 1 1 calc R U . . .
H01E H 0.2915 0.2416 0.4404 0.039 Uiso 1 1 calc R U . . .
H01F H 0.2215 0.2136 0.3641 0.039 Uiso 1 1 calc R U . . .
C019 C -0.0739(3) 0.43332(18) 0.26196(15) 0.0209(6) Uani 1 1 d . . . . .
H01G H -0.0460 0.4667 0.2377 0.031 Uiso 1 1 calc R U . . .
H01H H -0.1165 0.4685 0.2997 0.031 Uiso 1 1 calc R U . . .
H01I H -0.1427 0.3877 0.2324 0.031 Uiso 1 1 calc R U . . .
C01A C 0.5954(3) 0.22273(16) 0.08310(13) 0.0157(5) Uani 1 1 d . . . . .
H01J H 0.6574 0.2268 0.1250 0.019 Uiso 1 1 calc R U . . .
C01C C 0.2043(3) 0.13487(18) 0.01774(14) 0.0199(6) Uani 1 1 d . . . . .
H01K H 0.1341 0.1319 -0.0184 0.024 Uiso 1 1 calc R U . . .
C01D C 0.3411(3) 0.17234(17) 0.02570(13) 0.0186(6) Uani 1 1 d . . . . .
H01L H 0.3614 0.1950 -0.0055 0.022 Uiso 1 1 calc R U . . .
C01F C 0.6713(3) 0.17357(18) 0.02302(14) 0.0208(6) Uani 1 1 d . . . . .
H01M H 0.6172 0.1744 -0.0180 0.031 Uiso 1 1 calc R U . . .
H01N H 0.6773 0.1158 0.0195 0.031 Uiso 1 1 calc R U . . .
H01O H 0.7669 0.1998 0.0301 0.031 Uiso 1 1 calc R U . . .
C01H C 0.8014(3) 0.23916(16) 0.27813(13) 0.0165(5) Uani 1 1 d . . . . .
H01P H 0.7928 0.2322 0.2315 0.025 Uiso 1 1 calc R U . . .
H01Q H 0.8934 0.2221 0.2923 0.025 Uiso 1 1 calc R U . . .
H01R H 0.7939 0.2977 0.3054 0.025 Uiso 1 1 calc R U . . .
C01J C 0.6854(3) 0.20184(18) 0.36189(13) 0.0198(6) Uani 1 1 d . . . . .
H01S H 0.6103 0.1671 0.3674 0.030 Uiso 1 1 calc R U . . .
H01T H 0.6718 0.2607 0.3855 0.030 Uiso 1 1 calc R U . . .
H01U H 0.7776 0.1890 0.3800 0.030 Uiso 1 1 calc R U . . .
C01K C 0.0212(3) 0.42949(19) 0.41018(15) 0.0243(6) Uani 1 1 d . . . . .
H01V H -0.0740 0.4428 0.3961 0.036 Uiso 1 1 calc R U . . .
H01W H 0.0743 0.4798 0.4436 0.036 Uiso 1 1 calc R U . . .
H01X H 0.0144 0.3870 0.4292 0.036 Uiso 1 1 calc R U . . .
C01N C 0.0238(3) 0.30167(18) 0.13206(14) 0.0207(6) Uani 1 1 d . . . . .
H01Y H 0.0372 0.2757 0.0857 0.031 Uiso 1 1 calc R U . . .
H01Z H -0.0426 0.3450 0.1364 0.031 Uiso 1 1 calc R U . . .
H010 H -0.0142 0.2594 0.1461 0.031 Uiso 1 1 calc R U . . .
C01T C 0.1598(3) -0.02259(17) 0.13335(15) 0.0217(6) Uani 1 1 d . . . . .
H011 H 0.0691 -0.0223 0.1064 0.033 Uiso 1 1 calc R U . . .
H012 H 0.1439 -0.0447 0.1670 0.033 Uiso 1 1 calc R U . . .
H013 H 0.2222 -0.0577 0.1048 0.033 Uiso 1 1 calc R U . . .
C01V C 0.5785(3) 0.31327(18) 0.08449(14) 0.0231(6) Uani 1 1 d . . . . .
H015 H 0.6721 0.3411 0.0903 0.035 Uiso 1 1 calc R U . . .
H016 H 0.5302 0.3448 0.1214 0.035 Uiso 1 1 calc R U . . .
H017 H 0.5226 0.3103 0.0426 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.3445(3) 0.41104(19) 0.47285(14) 0.0259(7) Uani 1 1 d . . . . .
H018 H 0.3748 0.4612 0.4663 0.039 Uiso 1 1 calc R U . . .
H019 H 0.4202 0.3978 0.5016 0.039 Uiso 1 1 calc R U . . .
H020 H 0.2593 0.4207 0.4936 0.039 Uiso 1 1 calc R U . . .
C2_1 C 0.2722(3) 0.64126(15) 0.21974(13) 0.0123(5) Uani 1 1 d . . . . .
N2_1 N 0.3163(2) 0.61544(13) 0.15869(11) 0.0124(4) Uani 1 1 d . . . . .
N1_1 N 0.3817(2) 0.62780(13) 0.26233(10) 0.0121(4) Uani 1 1 d . . . . .
C3_1 C 0.4519(3) 0.58371(16) 0.16203(13) 0.0149(5) Uani 1 1 d . . . . .
C4_1 C 0.4931(3) 0.59104(16) 0.22740(13) 0.0141(5) Uani 1 1 d . . . . .
C5_1 C 0.5304(3) 0.54577(18) 0.10328(14) 0.0214(6) Uani 1 1 d . . . . .
H5A_1 H 0.4803 0.4928 0.0726 0.032 Uiso 1 1 calc R U . . .
H5B_1 H 0.6267 0.5361 0.1194 0.032 Uiso 1 1 calc R U . . .
H5C_1 H 0.5345 0.5841 0.0802 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.6274(3) 0.56137(18) 0.25657(15) 0.0211(6) Uani 1 1 d . . . . .
H6A_1 H 0.6727 0.5247 0.2204 0.032 Uiso 1 1 calc R U . . .
H6B_1 H 0.6020 0.5309 0.2834 0.032 Uiso 1 1 calc R U . . .
H6C_1 H 0.6930 0.6096 0.2845 0.032 Uiso 1 1 calc R U . . .
C7_1 C 0.2319(3) 0.62909(18) 0.09976(13) 0.0170(5) Uani 1 1 d . . . . .
H7_1 H 0.1383 0.6473 0.1126 0.020 Uiso 1 1 calc R U . . .
C8_1 C 0.3772(3) 0.65226(16) 0.33620(13) 0.0156(5) Uani 1 1 d . . . . .
H8_1 H 0.3027 0.6926 0.3473 0.019 Uiso 1 1 calc R U . . .
C9_1 C 0.3042(3) 0.7020(2) 0.08771(15) 0.0266(7) Uani 1 1 d . . . . .
H9A_1 H 0.3969 0.6870 0.0752 0.040 Uiso 1 1 calc R U . . .
H9B_1 H 0.3161 0.7522 0.1284 0.040 Uiso 1 1 calc R U . . .
H9C_1 H 0.2448 0.7127 0.0520 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.2000(3) 0.5481(2) 0.03632(14) 0.0262(7) Uani 1 1 d . . . . .
H10A_1 H 0.1271 0.5570 0.0040 0.039 Uiso 1 1 calc R U . . .
H10B_1 H 0.1664 0.5026 0.0480 0.039 Uiso 1 1 calc R U . . .
H10C_1 H 0.2865 0.5337 0.0170 0.039 Uiso 1 1 calc R U . . .
C11_1 C 0.3295(3) 0.57598(18) 0.35116(14) 0.0208(6) Uani 1 1 d . . . . .
H11A_1 H 0.2389 0.5503 0.3230 0.031 Uiso 1 1 calc R U . . .
H11B_1 H 0.3186 0.5943 0.3979 0.031 Uiso 1 1 calc R U . . .
H11C_1 H 0.4010 0.5353 0.3420 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.5184(3) 0.69824(19) 0.38088(14) 0.0235(6) Uani 1 1 d . . . . .
H12A_1 H 0.5884 0.6576 0.3804 0.035 Uiso 1 1 calc R U . . .
H12B_1 H 0.5017 0.7277 0.4264 0.035 Uiso 1 1 calc R U . . .
H12C_1 H 0.5539 0.7383 0.3640 0.035 Uiso 1 1 calc R U . . .
C1_2 C 0.0183(3) 0.78742(15) 0.24253(12) 0.0122(5) Uani 1 1 d . . . . .
H1_2 H 0.0924 0.8091 0.2240 0.015 Uiso 1 1 calc R U . . .
N1_2 N 0.0152(2) 0.84862(13) 0.31251(10) 0.0122(4) Uani 1 1 d . . . . .
C2_2 C -0.1319(3) 0.79422(16) 0.20489(13) 0.0148(5) Uani 1 1 d . . . . .
C3_2 C -0.1467(3) 0.89088(16) 0.23738(14) 0.0174(6) Uani 1 1 d . . . . .
H3A_2 H -0.2478 0.9022 0.2356 0.021 Uiso 1 1 calc R U . . .
H3B_2 H -0.1024 0.9200 0.2131 0.021 Uiso 1 1 calc R U . . .
C4_2 C -0.0698(3) 0.92245(16) 0.31184(13) 0.0142(5) Uani 1 1 d . . . . .
C5_2 C -0.2542(3) 0.74522(16) 0.21906(14) 0.0170(5) Uani 1 1 d . . . . .
H5A_2 H -0.3458 0.7593 0.2014 0.026 Uiso 1 1 calc R U . . .
H5B_2 H -0.2472 0.7604 0.2670 0.026 Uiso 1 1 calc R U . . .
H5C_2 H -0.2460 0.6853 0.1976 0.026 Uiso 1 1 calc R U . . .
C6_2 C -0.1364(3) 0.76522(18) 0.12835(13) 0.0208(6) Uani 1 1 d . . . . .
H6A_2 H -0.1263 0.7052 0.1094 0.031 Uiso 1 1 calc R U . . .
H6B_2 H -0.0587 0.7949 0.1195 0.031 Uiso 1 1 calc R U . . .
H6C_2 H -0.2269 0.7773 0.1080 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.0214(3) 1.00661(16) 0.33123(15) 0.0196(6) Uani 1 1 d . . . . .
H7A_2 H 0.0778 1.0022 0.2965 0.029 Uiso 1 1 calc R U . . .
H7B_2 H 0.0846 1.0184 0.3734 0.029 Uiso 1 1 calc R U . . .
H7C_2 H -0.0412 1.0518 0.3359 0.029 Uiso 1 1 calc R U . . .
C8_2 C -0.1771(3) 0.94072(18) 0.36196(15) 0.0232(6) Uani 1 1 d . . . . .
H8A_2 H -0.2401 0.9820 0.3558 0.035 Uiso 1 1 calc R U . . .
H8B_2 H -0.1250 0.9624 0.4074 0.035 Uiso 1 1 calc R U . . .
H8C_2 H -0.2333 0.8892 0.3540 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.1313(3) 0.85908(15) 0.36724(12) 0.0135(5) Uani 1 1 d . . . . .
C10_2 C 0.1045(3) 0.83532(17) 0.42156(13) 0.0177(6) Uani 1 1 d . . . . .
C11_2 C 0.2158(4) 0.84875(19) 0.47596(14) 0.0256(7) Uani 1 1 d . . . . .
H11_2 H 0.1975 0.8340 0.5116 0.031 Uiso 1 1 calc R U . . .
C12_2 C 0.3514(3) 0.88298(19) 0.47848(15) 0.0282(7) Uani 1 1 d . . . . .
H12_2 H 0.4230 0.8920 0.5156 0.034 Uiso 1 1 calc R U . . .
C13_2 C 0.3797(3) 0.90392(17) 0.42494(14) 0.0219(6) Uani 1 1 d . . . . .
H13_2 H 0.4719 0.9259 0.4260 0.026 Uiso 1 1 calc R U . . .
C14_2 C 0.2725(3) 0.89266(16) 0.36931(13) 0.0144(5) Uani 1 1 d . . . . .
C15_2 C 0.3159(3) 0.91686(16) 0.31290(13) 0.0161(5) Uani 1 1 d . . . . .
H15_2 H 0.2287 0.9127 0.2804 0.019 Uiso 1 1 calc R U . . .
C16_2 C -0.0401(3) 0.79443(18) 0.42386(14) 0.0221(6) Uani 1 1 d . . . . .
H16_2 H -0.1045 0.7841 0.3811 0.027 Uiso 1 1 calc R U . . .
C17_2 C -0.0236(4) 0.70929(19) 0.43255(15) 0.0299(7) Uani 1 1 d . . . . .
H17A_2 H -0.1173 0.6829 0.4289 0.045 Uiso 1 1 calc R U . . .
H17B_2 H 0.0314 0.7190 0.4763 0.045 Uiso 1 1 calc R U . . .
H17C_2 H 0.0256 0.6727 0.3979 0.045 Uiso 1 1 calc R U . . .
C18_2 C -0.1121(4) 0.8530(2) 0.48238(16) 0.0321(7) Uani 1 1 d . . . . .
H18A_2 H -0.1149 0.9085 0.4806 0.048 Uiso 1 1 calc R U . . .
H18B_2 H -0.0576 0.8571 0.5248 0.048 Uiso 1 1 calc R U . . .
H18C_2 H -0.2088 0.8300 0.4781 0.048 Uiso 1 1 calc R U . . .
C19_2 C 0.4212(3) 0.85566(18) 0.27535(15) 0.0220(6) Uani 1 1 d . . . . .
H19A_2 H 0.3753 0.7991 0.2551 0.033 Uiso 1 1 calc R U . . .
H19B_2 H 0.5058 0.8570 0.3068 0.033 Uiso 1 1 calc R U . . .
H19C_2 H 0.4485 0.8727 0.2407 0.033 Uiso 1 1 calc R U . . .
C20_2 C 0.3858(3) 1.00852(17) 0.33968(15) 0.0225(6) Uani 1 1 d . . . . .
H20A_2 H 0.3923 1.0253 0.3023 0.034 Uiso 1 1 calc R U . . .
H20B_2 H 0.4809 1.0112 0.3642 0.034 Uiso 1 1 calc R U . . .
H20C_2 H 0.3278 1.0462 0.3692 0.034 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
Ga01 C00E 2.013(2) . ?
Ga01 C00B 2.066(3) . ?
Ga01 Cl04 2.3035(7) . ?
Ga01 H10 1.54(3) . ?
Cl1 Ga1 2.3063(7) . ?
Ga1 C1_2 2.019(2) . ?
Ga1 C2_1 2.065(3) . ?
Ga1 H8 1.51(3) . ?
N005 C00B 1.357(3) . ?
N005 C00M 1.402(3) . ?
N005 C00H 1.493(3) . ?
N008 C00B 1.359(3) . ?
N008 C00P 1.396(3) . ?
N008 C00J 1.489(3) . ?
N009 C00G 1.437(3) . ?
N009 C00E 1.491(3) . ?
N009 C00K 1.501(3) . ?
C00E C00Z 1.552(3) . ?
C00E H00E 0.9800 . ?
C00G C00S 1.428(3) . ?
C00G C00L 1.430(3) . ?
C00H C010 1.519(3) . ?
C00H C01N 1.530(3) . ?
C00H H00H 0.9800 . ?
C00J C01Z 1.528(4) . ?
C00J C017 1.529(4) . ?
C00J H00J 0.9800 . ?
C00K C00X 1.533(4) . ?
C00K C00Y 1.534(3) . ?
C00K C00T 1.547(3) . ?
C00L C00N 1.398(4) . ?
C00L C014 1.525(4) . ?
C00M C00P 1.365(4) . ?
C00M C019 1.502(4) . ?
C00N C01C 1.387(4) . ?
C00N H00N 0.9300 . ?
C00P C01K 1.498(4) . ?
C00S C01D 1.393(4) . ?
C00S C01A 1.535(4) . ?
C00T C00Z 1.543(3) . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00W C014 1.535(4) . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00K 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Y H00O 0.9600 . ?
C00Z C01J 1.531(3) . ?
C00Z C01H 1.539(3) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C014 C01T 1.542(3) . ?
C014 H014 0.9800 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C01A C01F 1.539(4) . ?
C01A C01V 1.541(4) . ?
C01A H01J 0.9800 . ?
C01C C01D 1.382(4) . ?
C01C H01K 0.9300 . ?
C01D H01L 0.9300 . ?
C01F H01M 0.9600 . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01H H01Q 0.9600 . ?
C01H H01R 0.9600 . ?
C01J H01S 0.9600 . ?
C01J H01T 0.9600 . ?
C01J H01U 0.9600 . ?
C01K H01V 0.9600 . ?
C01K H01W 0.9600 . ?
C01K H01X 0.9600 . ?
C01N H01Y 0.9600 . ?
C01N H01Z 0.9600 . ?
C01N H010 0.9600 . ?
C01T H011 0.9600 . ?
C01T H012 0.9600 . ?
C01T H013 0.9600 . ?
C01V H015 0.9600 . ?
C01V H016 0.9600 . ?
C01V H017 0.9600 . ?
C01Z H018 0.9600 . ?
C01Z H019 0.9600 . ?
C01Z H020 0.9600 . ?
C2_1 N2_1 1.354(3) . ?
C2_1 N1_1 1.358(3) . ?
N2_1 C3_1 1.394(3) . ?
N2_1 C7_1 1.494(3) . ?
N1_1 C4_1 1.398(3) . ?
N1_1 C8_1 1.497(3) . ?
C3_1 C4_1 1.364(4) . ?
C3_1 C5_1 1.498(4) . ?
C4_1 C6_1 1.506(4) . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6B_1 0.9600 . ?
C6_1 H6C_1 0.9600 . ?
C7_1 C10_1 1.524(4) . ?
C7_1 C9_1 1.526(4) . ?
C7_1 H7_1 0.9800 . ?
C8_1 C11_1 1.524(4) . ?
C8_1 C12_1 1.526(4) . ?
C8_1 H8_1 0.9800 . ?
C9_1 H9A_1 0.9600 . ?
C9_1 H9B_1 0.9600 . ?
C9_1 H9C_1 0.9600 . ?
C10_1 H10A_1 0.9600 . ?
C10_1 H10B_1 0.9600 . ?
C10_1 H10C_1 0.9600 . ?
C11_1 H11A_1 0.9600 . ?
C11_1 H11B_1 0.9600 . ?
C11_1 H11C_1 0.9600 . ?
C12_1 H12A_1 0.9600 . ?
C12_1 H12B_1 0.9600 . ?
C12_1 H12C_1 0.9600 . ?
C1_2 N1_2 1.485(3) . ?
C1_2 C2_2 1.550(3) . ?
C1_2 H1_2 0.9800 . ?
N1_2 C9_2 1.440(3) . ?
N1_2 C4_2 1.504(3) . ?
C2_2 C6_2 1.531(4) . ?
C2_2 C5_2 1.538(4) . ?
C2_2 C3_2 1.547(4) . ?
C3_2 C4_2 1.548(4) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 C8_2 1.535(4) . ?
C4_2 C7_2 1.538(4) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C14_2 1.422(4) . ?
C9_2 C10_2 1.426(4) . ?
C10_2 C11_2 1.399(4) . ?
C10_2 C16_2 1.530(4) . ?
C11_2 C12_2 1.375(4) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.387(4) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.400(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.526(4) . ?
C15_2 C19_2 1.535(4) . ?
C15_2 C20_2 1.542(4) . ?
C15_2 H15_2 0.9800 . ?
C16_2 C17_2 1.536(4) . ?
C16_2 C18_2 1.542(4) . ?
C16_2 H16_2 0.9800 . ?
C17_2 H17A_2 0.9600 . ?
C17_2 H17B_2 0.9600 . ?
C17_2 H17C_2 0.9600 . ?
C18_2 H18A_2 0.9600 . ?
C18_2 H18B_2 0.9600 . ?
C18_2 H18C_2 0.9600 . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?

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
C00E Ga01 C00B 114.84(10) . . ?
C00E Ga01 Cl04 113.37(7) . . ?
C00B Ga01 Cl04 97.88(7) . . ?
C00E Ga01 H10 118.6(13) . . ?
C00B Ga01 H10 106.6(13) . . ?
Cl04 Ga01 H10 103.0(13) . . ?
C1_2 Ga1 C2_1 114.02(10) . . ?
C1_2 Ga1 Cl1 112.52(7) . . ?
C2_1 Ga1 Cl1 98.20(7) . . ?
C1_2 Ga1 H8 120.0(12) . . ?
C2_1 Ga1 H8 108.0(12) . . ?
Cl1 Ga1 H8 101.2(12) . . ?
C00B N005 C00M 110.5(2) . . ?
C00B N005 C00H 121.4(2) . . ?
C00M N005 C00H 128.1(2) . . ?
C00B N008 C00P 110.5(2) . . ?
C00B N008 C00J 121.6(2) . . ?
C00P N008 C00J 127.5(2) . . ?
C00G N009 C00E 121.9(2) . . ?
C00G N009 C00K 120.56(19) . . ?
C00E N009 C00K 111.18(18) . . ?
N005 C00B N008 105.7(2) . . ?
N005 C00B Ga01 125.65(18) . . ?
N008 C00B Ga01 126.91(18) . . ?
N009 C00E C00Z 101.46(19) . . ?
N009 C00E Ga01 112.69(15) . . ?
C00Z C00E Ga01 117.11(16) . . ?
N009 C00E H00E 108.4 . . ?
C00Z C00E H00E 108.4 . . ?
Ga01 C00E H00E 108.4 . . ?
C00S C00G C00L 118.1(2) . . ?
C00S C00G N009 119.5(2) . . ?
C00L C00G N009 122.4(2) . . ?
N005 C00H C010 111.4(2) . . ?
N005 C00H C01N 112.4(2) . . ?
C010 C00H C01N 112.0(2) . . ?
N005 C00H H00H 106.9 . . ?
C010 C00H H00H 106.9 . . ?
C01N C00H H00H 106.9 . . ?
N008 C00J C01Z 112.8(2) . . ?
N008 C00J C017 110.5(2) . . ?
C01Z C00J C017 113.1(2) . . ?
N008 C00J H00J 106.6 . . ?
C01Z C00J H00J 106.6 . . ?
C017 C00J H00J 106.6 . . ?
N009 C00K C00X 110.8(2) . . ?
N009 C00K C00Y 115.6(2) . . ?
C00X C00K C00Y 105.7(2) . . ?
N009 C00K C00T 102.02(19) . . ?
C00X C00K C00T 112.3(2) . . ?
C00Y C00K C00T 110.7(2) . . ?
C00N C00L C00G 119.7(2) . . ?
C00N C00L C014 117.3(2) . . ?
C00G C00L C014 123.0(2) . . ?
C00P C00M N005 106.4(2) . . ?
C00P C00M C019 128.1(2) . . ?
N005 C00M C019 125.5(2) . . ?
C01C C00N C00L 121.6(2) . . ?
C01C C00N H00N 119.2 . . ?
C00L C00N H00N 119.2 . . ?
C00M C00P N008 106.9(2) . . ?
C00M C00P C01K 128.2(3) . . ?
N008 C00P C01K 124.9(2) . . ?
C01D C00S C00G 119.5(2) . . ?
C01D C00S C01A 117.1(2) . . ?
C00G C00S C01A 123.4(2) . . ?
C00Z C00T C00K 107.7(2) . . ?
C00Z C00T H00A 110.2 . . ?
C00K C00T H00A 110.2 . . ?
C00Z C00T H00B 110.2 . . ?
C00K C00T H00B 110.2 . . ?
H00A C00T H00B 108.5 . . ?
C014 C00W H00C 109.5 . . ?
C014 C00W H00D 109.5 . . ?
H00C C00W H00D 109.5 . . ?
C014 C00W H00F 109.5 . . ?
H00C C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
C00K C00X H00G 109.5 . . ?
C00K C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
C00K C00X H00K 109.5 . . ?
H00G C00X H00K 109.5 . . ?
H00I C00X H00K 109.5 . . ?
C00K C00Y H00L 109.5 . . ?
C00K C00Y H00M 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
C00K C00Y H00O 109.5 . . ?
H00L C00Y H00O 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
C01J C00Z C01H 109.1(2) . . ?
C01J C00Z C00T 111.3(2) . . ?
C01H C00Z C00T 110.1(2) . . ?
C01J C00Z C00E 112.5(2) . . ?
C01H C00Z C00E 112.6(2) . . ?
C00T C00Z C00E 100.96(19) . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00L C014 C00W 110.5(2) . . ?
C00L C014 C01T 112.5(2) . . ?
C00W C014 C01T 109.6(2) . . ?
C00L C014 H014 108.0 . . ?
C00W C014 H014 108.0 . . ?
C01T C014 H014 108.0 . . ?
C00J C017 H01D 109.5 . . ?
C00J C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00J C017 H01F 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00M C019 H01G 109.5 . . ?
C00M C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C00M C019 H01I 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C00S C01A C01F 111.6(2) . . ?
C00S C01A C01V 111.7(2) . . ?
C01F C01A C01V 108.2(2) . . ?
C00S C01A H01J 108.4 . . ?
C01F C01A H01J 108.4 . . ?
C01V C01A H01J 108.4 . . ?
C01D C01C C00N 118.9(2) . . ?
C01D C01C H01K 120.5 . . ?
C00N C01C H01K 120.5 . . ?
C01C C01D C00S 122.2(2) . . ?
C01C C01D H01L 118.9 . . ?
C00S C01D H01L 118.9 . . ?
C01A C01F H01M 109.5 . . ?
C01A C01F H01N 109.5 . . ?
H01M C01F H01N 109.5 . . ?
C01A C01F H01O 109.5 . . ?
H01M C01F H01O 109.5 . . ?
H01N C01F H01O 109.5 . . ?
C00Z C01H H01P 109.5 . . ?
C00Z C01H H01Q 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
C00Z C01H H01R 109.5 . . ?
H01P C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C00Z C01J H01S 109.5 . . ?
C00Z C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
C00Z C01J H01U 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C00P C01K H01V 109.5 . . ?
C00P C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?
C00P C01K H01X 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C00H C01N H01Y 109.5 . . ?
C00H C01N H01Z 109.5 . . ?
H01Y C01N H01Z 109.5 . . ?
C00H C01N H010 109.5 . . ?
H01Y C01N H010 109.5 . . ?
H01Z C01N H010 109.5 . . ?
C014 C01T H011 109.5 . . ?
C014 C01T H012 109.5 . . ?
H011 C01T H012 109.5 . . ?
C014 C01T H013 109.5 . . ?
H011 C01T H013 109.5 . . ?
H012 C01T H013 109.5 . . ?
C01A C01V H015 109.5 . . ?
C01A C01V H016 109.5 . . ?
H015 C01V H016 109.5 . . ?
C01A C01V H017 109.5 . . ?
H015 C01V H017 109.5 . . ?
H016 C01V H017 109.5 . . ?
C00J C01Z H018 109.5 . . ?
C00J C01Z H019 109.5 . . ?
H018 C01Z H019 109.5 . . ?
C00J C01Z H020 109.5 . . ?
H018 C01Z H020 109.5 . . ?
H019 C01Z H020 109.5 . . ?
N2_1 C2_1 N1_1 105.6(2) . . ?
N2_1 C2_1 Ga1 127.05(18) . . ?
N1_1 C2_1 Ga1 126.28(18) . . ?
C2_1 N2_1 C3_1 110.8(2) . . ?
C2_1 N2_1 C7_1 121.8(2) . . ?
C3_1 N2_1 C7_1 127.1(2) . . ?
C2_1 N1_1 C4_1 110.5(2) . . ?
C2_1 N1_1 C8_1 122.0(2) . . ?
C4_1 N1_1 C8_1 127.5(2) . . ?
C4_1 C3_1 N2_1 106.6(2) . . ?
C4_1 C3_1 C5_1 128.1(2) . . ?
N2_1 C3_1 C5_1 125.3(2) . . ?
C3_1 C4_1 N1_1 106.5(2) . . ?
C3_1 C4_1 C6_1 127.6(2) . . ?
N1_1 C4_1 C6_1 125.8(2) . . ?
C3_1 C5_1 H5A_1 109.5 . . ?
C3_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 C10_1 113.1(2) . . ?
N2_1 C7_1 C9_1 110.6(2) . . ?
C10_1 C7_1 C9_1 113.1(2) . . ?
N2_1 C7_1 H7_1 106.5 . . ?
C10_1 C7_1 H7_1 106.5 . . ?
C9_1 C7_1 H7_1 106.5 . . ?
N1_1 C8_1 C11_1 111.1(2) . . ?
N1_1 C8_1 C12_1 112.7(2) . . ?
C11_1 C8_1 C12_1 112.5(2) . . ?
N1_1 C8_1 H8_1 106.7 . . ?
C11_1 C8_1 H8_1 106.7 . . ?
C12_1 C8_1 H8_1 106.7 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C8_1 C11_1 H11A_1 109.5 . . ?
C8_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C8_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C8_1 C12_1 H12A_1 109.5 . . ?
C8_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C8_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N1_2 C1_2 C2_2 102.1(2) . . ?
N1_2 C1_2 Ga1 112.24(16) . . ?
C2_2 C1_2 Ga1 117.17(17) . . ?
N1_2 C1_2 H1_2 108.3 . . ?
C2_2 C1_2 H1_2 108.3 . . ?
Ga1 C1_2 H1_2 108.3 . . ?
C9_2 N1_2 C1_2 121.7(2) . . ?
C9_2 N1_2 C4_2 120.4(2) . . ?
C1_2 N1_2 C4_2 110.95(19) . . ?
C6_2 C2_2 C5_2 109.5(2) . . ?
C6_2 C2_2 C3_2 111.1(2) . . ?
C5_2 C2_2 C3_2 110.0(2) . . ?
C6_2 C2_2 C1_2 112.5(2) . . ?
C5_2 C2_2 C1_2 112.6(2) . . ?
C3_2 C2_2 C1_2 100.9(2) . . ?
C2_2 C3_2 C4_2 107.6(2) . . ?
C2_2 C3_2 H3A_2 110.2 . . ?
C4_2 C3_2 H3A_2 110.2 . . ?
C2_2 C3_2 H3B_2 110.2 . . ?
C4_2 C3_2 H3B_2 110.2 . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
N1_2 C4_2 C8_2 110.9(2) . . ?
N1_2 C4_2 C7_2 114.8(2) . . ?
C8_2 C4_2 C7_2 105.8(2) . . ?
N1_2 C4_2 C3_2 102.25(19) . . ?
C8_2 C4_2 C3_2 112.3(2) . . ?
C7_2 C4_2 C3_2 110.9(2) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C14_2 C9_2 C10_2 118.5(2) . . ?
C14_2 C9_2 N1_2 122.3(2) . . ?
C10_2 C9_2 N1_2 119.2(2) . . ?
C11_2 C10_2 C9_2 119.1(3) . . ?
C11_2 C10_2 C16_2 117.2(2) . . ?
C9_2 C10_2 C16_2 123.8(2) . . ?
C12_2 C11_2 C10_2 122.2(3) . . ?
C12_2 C11_2 H11_2 118.9 . . ?
C10_2 C11_2 H11_2 118.9 . . ?
C11_2 C12_2 C13_2 119.1(3) . . ?
C11_2 C12_2 H12_2 120.5 . . ?
C13_2 C12_2 H12_2 120.5 . . ?
C12_2 C13_2 C14_2 121.4(3) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C13_2 C14_2 C9_2 119.7(2) . . ?
C13_2 C14_2 C15_2 117.0(2) . . ?
C9_2 C14_2 C15_2 123.3(2) . . ?
C14_2 C15_2 C19_2 110.9(2) . . ?
C14_2 C15_2 C20_2 112.3(2) . . ?
C19_2 C15_2 C20_2 109.0(2) . . ?
C14_2 C15_2 H15_2 108.2 . . ?
C19_2 C15_2 H15_2 108.2 . . ?
C20_2 C15_2 H15_2 108.2 . . ?
C10_2 C16_2 C17_2 112.1(3) . . ?
C10_2 C16_2 C18_2 111.5(2) . . ?
C17_2 C16_2 C18_2 108.0(2) . . ?
C10_2 C16_2 H16_2 108.4 . . ?
C17_2 C16_2 H16_2 108.4 . . ?
C18_2 C16_2 H16_2 108.4 . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C16_2 C18_2 H18A_2 109.5 . . ?
C16_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C16_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C15_2 C19_2 H19A_2 109.5 . . ?
C15_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C15_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C15_2 C20_2 H20A_2 109.5 . . ?
C15_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C15_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

