# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_mw_162_1m

_database_code_depnum_ccdc_archive 'CCDC 2387776'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H51 Ga N2'
_chemical_formula_weight         569.49

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.9840(7)
_cell_length_b                   11.0508(7)
_cell_length_c                   14.5148(9)
_cell_angle_alpha                87.870(3)
_cell_angle_beta                 77.262(3)
_cell_angle_gamma                71.943(3)
_cell_volume                     1632.91(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      36.43

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            109502
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         36.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15946
_reflns_number_gt                13877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.2624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15946
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.28715(2) 0.28063(2) 0.28024(2) 0.01094(2) Uani 1 1 d . . . . .
N1 N 0.16508(6) 0.32798(6) 0.19547(4) 0.01180(10) Uani 1 1 d . . . . .
N2 N 0.17539(6) 0.20484(6) 0.37520(4) 0.01201(10) Uani 1 1 d . . . . .
C1 C 0.03624(7) 0.35291(7) 0.22905(5) 0.01307(11) Uani 1 1 d . . . . .
C2 C -0.01829(7) 0.31986(8) 0.31901(6) 0.01500(12) Uani 1 1 d . . . . .
H2 H -0.110640 0.356007 0.339834 0.018 Uiso 1 1 calc R U . . .
C3 C 0.04650(7) 0.23966(7) 0.38271(5) 0.01357(12) Uani 1 1 d . . . . .
C4 C -0.05726(8) 0.41906(9) 0.16784(6) 0.01967(14) Uani 1 1 d . . . . .
H4A H -0.041622 0.499448 0.147213 0.030 Uiso 1 1 calc R U . . .
H4B H -0.147778 0.436461 0.204059 0.030 Uiso 1 1 calc R U . . .
H4C H -0.043228 0.364335 0.112420 0.030 Uiso 1 1 calc R U . . .
C5 C -0.04068(8) 0.19246(9) 0.46134(6) 0.02223(16) Uani 1 1 d . . . . .
H5A H -0.098791 0.158742 0.434844 0.033 Uiso 1 1 calc R U . . .
H5B H -0.093582 0.263016 0.506247 0.033 Uiso 1 1 calc R U . . .
H5C H 0.013679 0.124946 0.494008 0.033 Uiso 1 1 calc R U . . .
C6 C 0.21355(7) 0.33360(7) 0.09538(5) 0.01250(11) Uani 1 1 d . . . . .
C7 C 0.24217(7) 0.44299(7) 0.05697(5) 0.01389(12) Uani 1 1 d . . . . .
C8 C 0.28980(8) 0.44380(8) -0.04057(6) 0.01726(13) Uani 1 1 d . . . . .
H8 H 0.310304 0.516695 -0.067490 0.021 Uiso 1 1 calc R U . . .
C9 C 0.30767(9) 0.34031(8) -0.09873(6) 0.01982(14) Uani 1 1 d . . . . .
H9 H 0.338604 0.343020 -0.165032 0.024 Uiso 1 1 calc R U . . .
C10 C 0.28011(9) 0.23246(8) -0.05959(6) 0.01977(14) Uani 1 1 d . . . . .
H10 H 0.293066 0.161510 -0.099718 0.024 Uiso 1 1 calc R U . . .
C11 C 0.23379(8) 0.22641(7) 0.03746(6) 0.01523(12) Uani 1 1 d . . . . .
C12 C 0.22256(8) 0.55951(7) 0.11742(6) 0.01617(13) Uani 1 1 d . . . . .
H12 H 0.184592 0.543413 0.184196 0.019 Uiso 1 1 calc R U . . .
C13 C 0.12639(10) 0.67863(8) 0.08642(7) 0.02335(16) Uani 1 1 d . . . . .
H13A H 0.164464 0.699746 0.022624 0.035 Uiso 1 1 calc R U . . .
H13B H 0.109570 0.750099 0.130399 0.035 Uiso 1 1 calc R U . . .
H13C H 0.043723 0.662123 0.086434 0.035 Uiso 1 1 calc R U . . .
C14 C 0.35435(10) 0.58169(10) 0.11467(7) 0.02408(17) Uani 1 1 d . . . . .
H14A H 0.391106 0.602377 0.050415 0.036 Uiso 1 1 calc R U . . .
H14B H 0.415270 0.504393 0.133441 0.036 Uiso 1 1 calc R U . . .
H14C H 0.340905 0.652470 0.158395 0.036 Uiso 1 1 calc R U . . .
C15 C 0.20649(8) 0.10575(8) 0.07745(6) 0.01750(13) Uani 1 1 d . . . . .
H15 H 0.184666 0.115315 0.147949 0.021 Uiso 1 1 calc R U . . .
C16 C 0.08941(12) 0.08484(12) 0.04706(11) 0.0379(3) Uani 1 1 d . . . . .
H16A H 0.106945 0.078598 -0.022075 0.057 Uiso 1 1 calc R U . . .
H16B H 0.010475 0.156659 0.070408 0.057 Uiso 1 1 calc R U . . .
H16C H 0.075869 0.005862 0.073383 0.057 Uiso 1 1 calc R U . . .
C17 C 0.32707(11) -0.01123(9) 0.04890(8) 0.02729(18) Uani 1 1 d . . . . .
H17A H 0.350750 -0.022504 -0.020099 0.041 Uiso 1 1 calc R U . . .
H17B H 0.307249 -0.086827 0.077056 0.041 Uiso 1 1 calc R U . . .
H17C H 0.400560 0.000581 0.071416 0.041 Uiso 1 1 calc R U . . .
C18 C 0.23627(7) 0.11480(7) 0.43868(5) 0.01320(11) Uani 1 1 d . . . . .
C19 C 0.23760(8) 0.15472(8) 0.52930(6) 0.01607(13) Uani 1 1 d . . . . .
C20 C 0.29856(10) 0.06312(9) 0.58768(6) 0.02191(15) Uani 1 1 d . . . . .
H20 H 0.299322 0.088133 0.649409 0.026 Uiso 1 1 calc R U . . .
C21 C 0.35783(10) -0.06318(9) 0.55761(7) 0.02398(17) Uani 1 1 d . . . . .
H21 H 0.398048 -0.124049 0.598546 0.029 Uiso 1 1 calc R U . . .
C22 C 0.35800(9) -0.10009(8) 0.46722(6) 0.02002(14) Uani 1 1 d . . . . .
H22 H 0.399296 -0.186632 0.446591 0.024 Uiso 1 1 calc R U . . .
C23 C 0.29879(8) -0.01274(7) 0.40604(6) 0.01471(12) Uani 1 1 d . . . . .
C24 C 0.17839(8) 0.29244(8) 0.56542(6) 0.01827(14) Uani 1 1 d . . . . .
H24 H 0.141799 0.344763 0.514384 0.022 Uiso 1 1 calc R U . . .
C25 C 0.06682(11) 0.30913(11) 0.65346(8) 0.0320(2) Uani 1 1 d . . . . .
H25A H 0.027667 0.399763 0.671673 0.048 Uiso 1 1 calc R U . . .
H25B H 0.101840 0.262477 0.705490 0.048 Uiso 1 1 calc R U . . .
H25C H -0.000298 0.275826 0.639429 0.048 Uiso 1 1 calc R U . . .
C26 C 0.28404(10) 0.34300(10) 0.58855(7) 0.02513(17) Uani 1 1 d . . . . .
H26A H 0.358124 0.327665 0.533872 0.038 Uiso 1 1 calc R U . . .
H26B H 0.314504 0.298948 0.642991 0.038 Uiso 1 1 calc R U . . .
H26C H 0.246907 0.434635 0.603537 0.038 Uiso 1 1 calc R U . . .
C27 C 0.30061(8) -0.05468(7) 0.30719(6) 0.01516(12) Uani 1 1 d . . . . .
H27 H 0.296788 0.020642 0.266265 0.018 Uiso 1 1 calc R U . . .
C28 C 0.18034(10) -0.09574(11) 0.30515(7) 0.02585(18) Uani 1 1 d . . . . .
H28A H 0.180856 -0.115380 0.239752 0.039 Uiso 1 1 calc R U . . .
H28B H 0.100334 -0.026561 0.331571 0.039 Uiso 1 1 calc R U . . .
H28C H 0.182802 -0.171573 0.342824 0.039 Uiso 1 1 calc R U . . .
C29 C 0.42647(9) -0.16011(9) 0.26443(7) 0.02269(16) Uani 1 1 d . . . . .
H29A H 0.430722 -0.172852 0.197202 0.034 Uiso 1 1 calc R U . . .
H29B H 0.426907 -0.239352 0.297190 0.034 Uiso 1 1 calc R U . . .
H29C H 0.502585 -0.135796 0.271465 0.034 Uiso 1 1 calc R U . . .
C30 C 0.34070(8) 0.41582(8) 0.33099(6) 0.01592(13) Uani 1 1 d . . . . .
H30A H 0.303699 0.499289 0.304018 0.019 Uiso 1 1 calc R U . . .
H30B H 0.313454 0.423616 0.400785 0.019 Uiso 1 1 calc R U . . .
C31 C 0.48889(8) 0.36680(8) 0.29828(6) 0.01711(13) Uani 1 1 d . . . . .
C32 C 0.54797(8) 0.25815(8) 0.24528(6) 0.01686(13) Uani 1 1 d . . . . .
C33 C 0.46832(8) 0.17907(8) 0.22087(6) 0.01831(14) Uani 1 1 d . . . . .
H33A H 0.492384 0.093533 0.247868 0.022 Uiso 1 1 calc R U . . .
H33B H 0.480064 0.169748 0.151615 0.022 Uiso 1 1 calc R U . . .
C34 C 0.56149(11) 0.44849(11) 0.32839(10) 0.0319(2) Uani 1 1 d . . . . .
H34A H 0.656050 0.403961 0.312088 0.048 Uiso 1 1 calc R U . . .
H34B H 0.532984 0.465355 0.396841 0.048 Uiso 1 1 calc R U . . .
H34C H 0.542634 0.529261 0.295815 0.048 Uiso 1 1 calc R U . . .
C35 C 0.69436(9) 0.20503(10) 0.20615(8) 0.02837(19) Uani 1 1 d . . . . .
H35A H 0.712408 0.204975 0.136949 0.043 Uiso 1 1 calc R U . . .
H35B H 0.726503 0.117717 0.226891 0.043 Uiso 1 1 calc R U . . .
H35C H 0.738974 0.258004 0.229271 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9572(6) . ?
Ga1 C33 1.9732(8) . ?
Ga1 N2 1.9782(6) . ?
Ga1 C30 1.9845(8) . ?
N1 C1 1.3343(9) . ?
N1 C6 1.4389(10) . ?
N2 C3 1.3272(10) . ?
N2 C18 1.4412(10) . ?
C1 C2 1.3973(11) . ?
C1 C4 1.5056(11) . ?
C2 C3 1.4090(11) . ?
C3 C5 1.5083(11) . ?
C6 C7 1.4069(10) . ?
C6 C11 1.4099(11) . ?
C7 C8 1.3977(11) . ?
C7 C12 1.5176(11) . ?
C8 C9 1.3851(12) . ?
C9 C10 1.3900(13) . ?
C10 C11 1.3949(11) . ?
C11 C15 1.5226(11) . ?
C12 C14 1.5332(12) . ?
C12 C13 1.5344(12) . ?
C15 C17 1.5275(13) . ?
C15 C16 1.5309(14) . ?
C18 C19 1.4073(11) . ?
C18 C23 1.4102(11) . ?
C19 C20 1.3990(12) . ?
C19 C24 1.5197(12) . ?
C20 C21 1.3853(13) . ?
C21 C22 1.3878(13) . ?
C22 C23 1.3947(11) . ?
C23 C27 1.5181(11) . ?
C24 C25 1.5348(13) . ?
C24 C26 1.5360(13) . ?
C27 C29 1.5267(12) . ?
C27 C28 1.5303(12) . ?
C30 C31 1.5165(12) . ?
C31 C32 1.3490(12) . ?
C31 C34 1.5070(12) . ?
C32 C33 1.5127(12) . ?
C32 C35 1.5131(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 C33 115.40(3) . . ?
N1 Ga1 N2 95.17(3) . . ?
C33 Ga1 N2 120.36(3) . . ?
N1 Ga1 C30 118.78(3) . . ?
C33 Ga1 C30 94.26(3) . . ?
N2 Ga1 C30 114.79(3) . . ?
C1 N1 C6 118.96(6) . . ?
C1 N1 Ga1 120.73(5) . . ?
C6 N1 Ga1 120.30(5) . . ?
C3 N2 C18 120.65(6) . . ?
C3 N2 Ga1 120.78(5) . . ?
C18 N2 Ga1 118.52(5) . . ?
N1 C1 C2 123.44(7) . . ?
N1 C1 C4 119.34(7) . . ?
C2 C1 C4 117.22(7) . . ?
C1 C2 C3 128.15(7) . . ?
N2 C3 C2 123.64(7) . . ?
N2 C3 C5 120.93(7) . . ?
C2 C3 C5 115.42(7) . . ?
C7 C6 C11 121.09(7) . . ?
C7 C6 N1 120.42(7) . . ?
C11 C6 N1 118.47(6) . . ?
C8 C7 C6 118.40(7) . . ?
C8 C7 C12 119.18(7) . . ?
C6 C7 C12 122.42(7) . . ?
C9 C8 C7 121.23(8) . . ?
C8 C9 C10 119.67(8) . . ?
C9 C10 C11 121.28(8) . . ?
C10 C11 C6 118.30(7) . . ?
C10 C11 C15 119.52(7) . . ?
C6 C11 C15 122.18(7) . . ?
C7 C12 C14 110.59(7) . . ?
C7 C12 C13 111.58(7) . . ?
C14 C12 C13 110.36(7) . . ?
C11 C15 C17 111.39(7) . . ?
C11 C15 C16 111.97(8) . . ?
C17 C15 C16 109.69(9) . . ?
C19 C18 C23 121.14(7) . . ?
C19 C18 N2 120.62(7) . . ?
C23 C18 N2 118.19(7) . . ?
C20 C19 C18 118.06(8) . . ?
C20 C19 C24 118.90(7) . . ?
C18 C19 C24 123.02(7) . . ?
C21 C20 C19 121.57(8) . . ?
C20 C21 C22 119.48(8) . . ?
C21 C22 C23 121.35(8) . . ?
C22 C23 C18 118.34(7) . . ?
C22 C23 C27 120.63(7) . . ?
C18 C23 C27 121.02(7) . . ?
C19 C24 C25 112.26(8) . . ?
C19 C24 C26 110.63(7) . . ?
C25 C24 C26 109.09(8) . . ?
C23 C27 C29 112.45(7) . . ?
C23 C27 C28 111.62(7) . . ?
C29 C27 C28 110.37(7) . . ?
C31 C30 Ga1 101.79(5) . . ?
C32 C31 C34 123.96(8) . . ?
C32 C31 C30 120.88(7) . . ?
C34 C31 C30 115.15(8) . . ?
C31 C32 C33 120.71(7) . . ?
C31 C32 C35 124.52(8) . . ?
C33 C32 C35 114.76(8) . . ?
C32 C33 Ga1 102.30(5) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_mw_187_15m

_database_code_depnum_ccdc_archive 'CCDC 2387899'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 Cl In N2'
_chemical_formula_weight         659.03

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'
In In 0.0822 5.0449 '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                   10.2221(6)
_cell_length_b                   12.3282(5)
_cell_length_c                   14.0999(7)
_cell_angle_alpha                81.527(4)
_cell_angle_beta                 86.405(4)
_cell_angle_gamma                72.766(3)
_cell_volume                     1678.23(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      80.24

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    6.537
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            87957
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         80.581
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7274
_reflns_number_gt                6971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+0.6341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7274
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
In1 In 0.78887(2) 0.60306(2) 0.24802(2) 0.01479(4) Uani 1 1 d . . . . .
Cl1 Cl 1.01210(4) 0.60080(3) 0.18533(3) 0.02786(9) Uani 1 1 d . . . . .
N1 N 0.74372(12) 0.47609(10) 0.17709(8) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.64593(12) 0.73450(11) 0.15934(9) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.70810(15) 0.50049(13) 0.08588(10) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.66794(15) 0.61238(13) 0.03555(10) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.666265 0.616027 -0.032155 0.021 Uiso 1 1 calc R U . . .
C3 C 0.63002(15) 0.71925(13) 0.06917(10) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.70809(17) 0.40551(14) 0.02901(11) 0.0212(3) Uani 1 1 d . . . . .
H4A H 0.622358 0.426551 -0.005977 0.032 Uiso 1 1 calc R U . . .
H4B H 0.716191 0.334435 0.072842 0.032 Uiso 1 1 calc R U . . .
H4C H 0.785704 0.394042 -0.016658 0.032 Uiso 1 1 calc R U . . .
C5 C 0.56696(17) 0.82322(14) -0.00210(11) 0.0233(3) Uani 1 1 d . . . . .
H5A H 0.636458 0.861648 -0.025249 0.035 Uiso 1 1 calc R U . . .
H5B H 0.491268 0.876187 0.029040 0.035 Uiso 1 1 calc R U . . .
H5C H 0.532242 0.799293 -0.056339 0.035 Uiso 1 1 calc R U . . .
C6 C 0.76799(15) 0.36331(12) 0.23014(10) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.89550(16) 0.28049(13) 0.22373(11) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.91616(17) 0.17557(14) 0.28238(12) 0.0230(3) Uani 1 1 d . . . . .
H8 H 1.000956 0.117780 0.278196 0.028 Uiso 1 1 calc R U . . .
C9 C 0.81594(18) 0.15377(14) 0.34652(11) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.832650 0.082008 0.386274 0.029 Uiso 1 1 calc R U . . .
C10 C 0.69120(18) 0.23675(14) 0.35266(11) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.623048 0.221330 0.397092 0.027 Uiso 1 1 calc R U . . .
C11 C 0.66398(16) 0.34254(13) 0.29473(10) 0.0184(3) Uani 1 1 d . . . . .
C12 C 1.01108(16) 0.30119(14) 0.15721(11) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.978438 0.380145 0.121176 0.026 Uiso 1 1 calc R U . . .
C13 C 1.05175(19) 0.21552(16) 0.08414(13) 0.0309(4) Uani 1 1 d . . . . .
H13A H 0.970551 0.218128 0.049406 0.046 Uiso 1 1 calc R U . . .
H13B H 1.090660 0.138040 0.117770 0.046 Uiso 1 1 calc R U . . .
H13C H 1.120003 0.235690 0.038609 0.046 Uiso 1 1 calc R U . . .
C14 C 1.13612(17) 0.29445(15) 0.21484(14) 0.0291(4) Uani 1 1 d . . . . .
H14A H 1.207522 0.312318 0.171100 0.044 Uiso 1 1 calc R U . . .
H14B H 1.171305 0.216939 0.249337 0.044 Uiso 1 1 calc R U . . .
H14C H 1.109495 0.349785 0.260941 0.044 Uiso 1 1 calc R U . . .
C15 C 0.52548(17) 0.43119(14) 0.29866(11) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.540786 0.508491 0.285152 0.027 Uiso 1 1 calc R U . . .
C16 C 0.43423(19) 0.42250(19) 0.22039(14) 0.0365(4) Uani 1 1 d . . . . .
H16A H 0.479471 0.432213 0.157682 0.055 Uiso 1 1 calc R U . . .
H16B H 0.346566 0.482534 0.221851 0.055 Uiso 1 1 calc R U . . .
H16C H 0.417960 0.347146 0.231315 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4524(2) 0.42407(18) 0.39631(13) 0.0361(4) Uani 1 1 d . . . . .
H17A H 0.371862 0.491084 0.397470 0.054 Uiso 1 1 calc R U . . .
H17B H 0.515053 0.422454 0.446721 0.054 Uiso 1 1 calc R U . . .
H17C H 0.423599 0.354117 0.407369 0.054 Uiso 1 1 calc R U . . .
C18 C 0.58174(15) 0.84223(13) 0.19462(10) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.65245(15) 0.92464(13) 0.19060(11) 0.0187(3) Uani 1 1 d . . . . .
C20 C 0.58999(17) 1.02487(14) 0.23045(11) 0.0221(3) Uani 1 1 d . . . . .
H20 H 0.636885 1.081244 0.228083 0.027 Uiso 1 1 calc R U . . .
C21 C 0.46121(17) 1.04403(14) 0.27339(12) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.419799 1.113211 0.299592 0.031 Uiso 1 1 calc R U . . .
C22 C 0.39306(17) 0.96142(15) 0.27786(12) 0.0258(3) Uani 1 1 d . . . . .
H22 H 0.304709 0.974737 0.307520 0.031 Uiso 1 1 calc R U . . .
C23 C 0.45119(16) 0.85940(14) 0.23985(11) 0.0209(3) Uani 1 1 d . . . . .
C24 C 0.79705(16) 0.90483(13) 0.14863(12) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.821233 0.832890 0.118245 0.026 Uiso 1 1 calc R U . . .
C25 C 0.8081(2) 1.00318(16) 0.07143(14) 0.0333(4) Uani 1 1 d . . . . .
H25A H 0.902315 0.987315 0.046018 0.050 Uiso 1 1 calc R U . . .
H25B H 0.783307 1.074892 0.099509 0.050 Uiso 1 1 calc R U . . .
H25C H 0.745665 1.010271 0.019367 0.050 Uiso 1 1 calc R U . . .
C26 C 0.89873(18) 0.88811(16) 0.22861(14) 0.0293(4) Uani 1 1 d . . . . .
H26A H 0.992079 0.871290 0.201458 0.044 Uiso 1 1 calc R U . . .
H26B H 0.891424 0.824120 0.276813 0.044 Uiso 1 1 calc R U . . .
H26C H 0.877749 0.958222 0.258732 0.044 Uiso 1 1 calc R U . . .
C27 C 0.37562(17) 0.76862(15) 0.24751(13) 0.0273(4) Uani 1 1 d . . . . .
H27 H 0.446360 0.692292 0.249882 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2887(2) 0.78391(19) 0.15925(14) 0.0368(4) Uani 1 1 d . . . . .
H28A H 0.348759 0.771282 0.102467 0.055 Uiso 1 1 calc R U . . .
H28B H 0.225864 0.861835 0.150168 0.055 Uiso 1 1 calc R U . . .
H28C H 0.235907 0.728410 0.168614 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2857(2) 0.7654(2) 0.33835(15) 0.0404(5) Uani 1 1 d . . . . .
H29A H 0.208597 0.835594 0.334659 0.061 Uiso 1 1 calc R U . . .
H29B H 0.340170 0.759841 0.394601 0.061 Uiso 1 1 calc R U . . .
H29C H 0.250803 0.698726 0.343926 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7532(2) 0.59747(15) 0.40063(11) 0.0269(4) Uani 1 1 d . . . . .
H30A H 0.654964 0.605580 0.415039 0.032 Uiso 1 1 calc R U . . .
H30B H 0.806740 0.521817 0.432881 0.032 Uiso 1 1 calc R U . . .
C31 C 0.79183(19) 0.68956(15) 0.44033(11) 0.0253(3) Uani 1 1 d . . . . .
C32 C 0.69559(19) 0.79445(16) 0.45065(12) 0.0284(4) Uani 1 1 d . . . . .
H32 H 0.603794 0.807957 0.432034 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7323(2) 0.87993(16) 0.48798(12) 0.0337(4) Uani 1 1 d . . . . .
H33 H 0.665493 0.950812 0.494819 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8654(2) 0.86170(17) 0.51495(12) 0.0350(4) Uani 1 1 d . . . . .
H34 H 0.890234 0.919669 0.540705 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9630(2) 0.75808(17) 0.50423(13) 0.0346(4) Uani 1 1 d . . . . .
H35 H 1.054778 0.745302 0.522565 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9267(2) 0.67318(16) 0.46679(12) 0.0293(4) Uani 1 1 d . . . . .
H36 H 0.994363 0.603011 0.459054 0.035 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
In1 N2 2.1338(12) . ?
In1 N1 2.1472(11) . ?
In1 C30 2.1542(15) . ?
In1 Cl1 2.3887(4) . ?
N1 C1 1.3255(19) . ?
N1 C6 1.4376(18) . ?
N2 C3 1.3390(19) . ?
N2 C18 1.4420(19) . ?
C1 C2 1.410(2) . ?
C1 C4 1.513(2) . ?
C2 C3 1.403(2) . ?
C3 C5 1.510(2) . ?
C6 C7 1.405(2) . ?
C6 C11 1.413(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.520(2) . ?
C8 C9 1.384(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.395(2) . ?
C11 C15 1.514(2) . ?
C12 C14 1.532(2) . ?
C12 C13 1.535(2) . ?
C15 C16 1.524(2) . ?
C15 C17 1.528(2) . ?
C18 C19 1.404(2) . ?
C18 C23 1.414(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.521(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.392(2) . ?
C23 C27 1.525(2) . ?
C24 C25 1.531(2) . ?
C24 C26 1.532(2) . ?
C27 C28 1.531(3) . ?
C27 C29 1.532(2) . ?
C30 C31 1.496(2) . ?
C31 C32 1.395(3) . ?
C31 C36 1.399(3) . ?
C32 C33 1.397(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N1 89.73(5) . . ?
N2 In1 C30 116.58(6) . . ?
N1 In1 C30 118.72(5) . . ?
N2 In1 Cl1 106.76(3) . . ?
N1 In1 Cl1 102.26(3) . . ?
C30 In1 Cl1 118.41(5) . . ?
C1 N1 C6 123.03(12) . . ?
C1 N1 In1 120.01(10) . . ?
C6 N1 In1 116.64(9) . . ?
C3 N2 C18 121.83(12) . . ?
C3 N2 In1 119.03(10) . . ?
C18 N2 In1 118.73(9) . . ?
N1 C1 C2 124.11(13) . . ?
N1 C1 C4 120.23(13) . . ?
C2 C1 C4 115.65(13) . . ?
C3 C2 C1 130.51(13) . . ?
N2 C3 C2 124.47(14) . . ?
N2 C3 C5 118.50(14) . . ?
C2 C3 C5 117.03(13) . . ?
C7 C6 C11 121.50(13) . . ?
C7 C6 N1 120.64(13) . . ?
C11 C6 N1 117.63(13) . . ?
C8 C7 C6 117.90(14) . . ?
C8 C7 C12 119.20(14) . . ?
C6 C7 C12 122.90(13) . . ?
C9 C8 C7 121.50(15) . . ?
C8 C9 C10 119.91(14) . . ?
C9 C10 C11 121.11(15) . . ?
C10 C11 C6 118.07(15) . . ?
C10 C11 C15 120.99(14) . . ?
C6 C11 C15 120.91(13) . . ?
C7 C12 C14 110.65(13) . . ?
C7 C12 C13 111.52(13) . . ?
C14 C12 C13 109.97(14) . . ?
C11 C15 C16 110.32(14) . . ?
C11 C15 C17 113.66(14) . . ?
C16 C15 C17 110.14(15) . . ?
C19 C18 C23 120.75(14) . . ?
C19 C18 N2 120.32(13) . . ?
C23 C18 N2 118.74(13) . . ?
C20 C19 C18 118.58(14) . . ?
C20 C19 C24 119.47(14) . . ?
C18 C19 C24 121.88(14) . . ?
C21 C20 C19 121.43(15) . . ?
C20 C21 C22 119.45(15) . . ?
C21 C22 C23 121.48(15) . . ?
C22 C23 C18 118.29(14) . . ?
C22 C23 C27 120.56(14) . . ?
C18 C23 C27 121.14(14) . . ?
C19 C24 C25 111.82(13) . . ?
C19 C24 C26 110.01(13) . . ?
C25 C24 C26 110.52(14) . . ?
C23 C27 C28 111.47(14) . . ?
C23 C27 C29 113.36(15) . . ?
C28 C27 C29 109.50(15) . . ?
C31 C30 In1 112.74(10) . . ?
C32 C31 C36 118.12(16) . . ?
C32 C31 C30 121.21(16) . . ?
C36 C31 C30 120.66(17) . . ?
C31 C32 C33 120.90(18) . . ?
C34 C33 C32 120.19(18) . . ?
C33 C34 C35 119.67(17) . . ?
C36 C35 C34 120.18(19) . . ?
C35 C36 C31 120.92(18) . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_mw_187_12tsm

_database_code_depnum_ccdc_archive 'CCDC 2387895'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 Cl Ga N2'
_chemical_formula_weight         613.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.2314(5)
_cell_length_b                   12.1118(6)
_cell_length_c                   14.0097(7)
_cell_angle_alpha                84.191(2)
_cell_angle_beta                 83.526(2)
_cell_angle_gamma                72.750(2)
_cell_volume                     1643.22(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9030
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      36.12

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            178070
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         36.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16108
_reflns_number_gt                13610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Residual electron density:
 Q1 might be an alternate position of Cl1 with very low occupancy. However, the
 occupancy is too low to verify this by identifying other atoms of the
 disorder.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+0.5037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16108
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.25443(2) 0.12258(2) 0.23839(2) 0.01243(3) Uani 1 1 d . . . . .
Cl1 Cl 0.46956(2) 0.11779(2) 0.18962(2) 0.01993(4) Uani 1 1 d . . . . .
N1 N 0.22706(7) -0.00679(6) 0.17973(5) 0.01228(11) Uani 1 1 d . . . . .
N2 N 0.13868(7) 0.24400(6) 0.15895(5) 0.01296(11) Uani 1 1 d . . . . .
C1 C 0.20591(9) 0.00495(7) 0.08691(6) 0.01349(13) Uani 1 1 d . . . . .
C2 C 0.17174(9) 0.11320(8) 0.03380(6) 0.01500(13) Uani 1 1 d . . . . .
H2 H 0.177844 0.110628 -0.034153 0.018 Uiso 1 1 calc R U . . .
C3 C 0.12995(8) 0.22409(7) 0.06803(6) 0.01351(13) Uani 1 1 d . . . . .
C4 C 0.21676(11) -0.09923(8) 0.03275(7) 0.01982(16) Uani 1 1 d . . . . .
H4A H 0.137884 -0.082893 -0.005588 0.030 Uiso 1 1 calc R U . . .
H4B H 0.217597 -0.166076 0.078621 0.030 Uiso 1 1 calc R U . . .
H4C H 0.301864 -0.116461 -0.010010 0.030 Uiso 1 1 calc R U . . .
C5 C 0.07234(10) 0.32458(8) -0.00258(7) 0.01977(16) Uani 1 1 d . . . . .
H5A H 0.143341 0.362526 -0.026021 0.030 Uiso 1 1 calc R U . . .
H5B H -0.006238 0.380316 0.029362 0.030 Uiso 1 1 calc R U . . .
H5C H 0.042433 0.296283 -0.057015 0.030 Uiso 1 1 calc R U . . .
C6 C 0.24546(9) -0.11534(7) 0.23707(6) 0.01354(13) Uani 1 1 d . . . . .
C7 C 0.37495(10) -0.19813(8) 0.23645(7) 0.01650(14) Uani 1 1 d . . . . .
C8 C 0.38962(11) -0.29688(9) 0.30026(8) 0.02199(17) Uani 1 1 d . . . . .
H8 H 0.476172 -0.354259 0.300714 0.026 Uiso 1 1 calc R U . . .
C9 C 0.28095(13) -0.31272(9) 0.36261(8) 0.02455(19) Uani 1 1 d . . . . .
H9 H 0.293684 -0.379775 0.406079 0.029 Uiso 1 1 calc R U . . .
C10 C 0.15340(12) -0.23083(9) 0.36174(7) 0.02182(17) Uani 1 1 d . . . . .
H10 H 0.078972 -0.242742 0.404371 0.026 Uiso 1 1 calc R U . . .
C11 C 0.13270(10) -0.13116(8) 0.29919(6) 0.01608(14) Uani 1 1 d . . . . .
C12 C 0.49811(10) -0.18567(8) 0.16992(8) 0.01978(16) Uani 1 1 d . . . . .
H12 H 0.469998 -0.109938 0.130924 0.024 Uiso 1 1 calc R U . . .
C13 C 0.54625(13) -0.28288(10) 0.10035(9) 0.0295(2) Uani 1 1 d . . . . .
H13A H 0.468263 -0.286337 0.067265 0.044 Uiso 1 1 calc R U . . .
H13B H 0.583583 -0.357143 0.136608 0.044 Uiso 1 1 calc R U . . .
H13C H 0.617633 -0.267202 0.052781 0.044 Uiso 1 1 calc R U . . .
C14 C 0.61690(11) -0.18506(10) 0.22714(10) 0.0277(2) Uani 1 1 d . . . . .
H14A H 0.693139 -0.172794 0.182578 0.042 Uiso 1 1 calc R U . . .
H14B H 0.647823 -0.259556 0.264493 0.042 Uiso 1 1 calc R U . . .
H14C H 0.585752 -0.122453 0.270968 0.042 Uiso 1 1 calc R U . . .
C15 C -0.00838(10) -0.04438(9) 0.29463(7) 0.01944(16) Uani 1 1 d . . . . .
H15 H 0.004773 0.034506 0.281456 0.023 Uiso 1 1 calc R U . . .
C16 C -0.07958(12) -0.06615(12) 0.21116(9) 0.0296(2) Uani 1 1 d . . . . .
H16A H -0.025612 -0.056065 0.150260 0.044 Uiso 1 1 calc R U . . .
H16B H -0.171556 -0.010957 0.210272 0.044 Uiso 1 1 calc R U . . .
H16C H -0.087230 -0.145378 0.219425 0.044 Uiso 1 1 calc R U . . .
C17 C -0.10157(14) -0.04333(15) 0.38786(9) 0.0374(3) Uani 1 1 d . . . . .
H17A H -0.185267 0.021714 0.383111 0.056 Uiso 1 1 calc R U . . .
H17B H -0.053266 -0.034778 0.441973 0.056 Uiso 1 1 calc R U . . .
H17C H -0.126016 -0.116238 0.398354 0.056 Uiso 1 1 calc R U . . .
C18 C 0.07295(8) 0.35674(7) 0.19492(6) 0.01378(13) Uani 1 1 d . . . . .
C19 C 0.14496(9) 0.43985(8) 0.18882(6) 0.01528(13) Uani 1 1 d . . . . .
C20 C 0.08018(10) 0.54551(8) 0.22909(7) 0.01923(16) Uani 1 1 d . . . . .
H20 H 0.127893 0.602327 0.226174 0.023 Uiso 1 1 calc R U . . .
C21 C -0.05202(11) 0.56879(9) 0.27306(7) 0.02214(17) Uani 1 1 d . . . . .
H21 H -0.094827 0.641331 0.299544 0.027 Uiso 1 1 calc R U . . .
C22 C -0.12211(10) 0.48593(9) 0.27843(7) 0.02127(17) Uani 1 1 d . . . . .
H22 H -0.213314 0.502899 0.308167 0.026 Uiso 1 1 calc R U . . .
C23 C -0.06135(9) 0.37825(8) 0.24104(7) 0.01703(14) Uani 1 1 d . . . . .
C24 C 0.29069(9) 0.41853(8) 0.14272(7) 0.01832(15) Uani 1 1 d . . . . .
H24 H 0.318819 0.341118 0.115087 0.022 Uiso 1 1 calc R U . . .
C25 C 0.29999(12) 0.51018(10) 0.06055(10) 0.0301(2) Uani 1 1 d . . . . .
H25A H 0.394193 0.492171 0.030052 0.045 Uiso 1 1 calc R U . . .
H25B H 0.274716 0.586705 0.086277 0.045 Uiso 1 1 calc R U . . .
H25C H 0.237012 0.510297 0.012737 0.045 Uiso 1 1 calc R U . . .
C26 C 0.38920(11) 0.41530(11) 0.21836(10) 0.0291(2) Uani 1 1 d . . . . .
H26A H 0.483376 0.398355 0.187894 0.044 Uiso 1 1 calc R U . . .
H26B H 0.383403 0.354861 0.269365 0.044 Uiso 1 1 calc R U . . .
H26C H 0.363804 0.490636 0.246173 0.044 Uiso 1 1 calc R U . . .
C27 C -0.13857(10) 0.28763(9) 0.25073(8) 0.02254(17) Uani 1 1 d . . . . .
H27 H -0.068994 0.209816 0.255803 0.027 Uiso 1 1 calc R U . . .
C28 C -0.21531(13) 0.29247(13) 0.16209(10) 0.0334(3) Uani 1 1 d . . . . .
H28A H -0.148879 0.270120 0.106282 0.050 Uiso 1 1 calc R U . . .
H28B H -0.274475 0.371473 0.149307 0.050 Uiso 1 1 calc R U . . .
H28C H -0.271738 0.238904 0.173891 0.050 Uiso 1 1 calc R U . . .
C29 C -0.23936(16) 0.29595(15) 0.34061(10) 0.0410(3) Uani 1 1 d . . . . .
H29A H -0.312878 0.369151 0.335726 0.061 Uiso 1 1 calc R U . . .
H29B H -0.190884 0.293072 0.397696 0.061 Uiso 1 1 calc R U . . .
H29C H -0.279024 0.230953 0.346110 0.061 Uiso 1 1 calc R U . . .
C30 C 0.20986(12) 0.12363(9) 0.37845(6) 0.02096(17) Uani 1 1 d . . . . .
H30A H 0.108936 0.142350 0.392285 0.025 Uiso 1 1 calc R U . . .
H30B H 0.250909 0.044917 0.408161 0.025 Uiso 1 1 calc R U . . .
C31 C 0.25976(11) 0.20854(9) 0.42441(6) 0.01870(15) Uani 1 1 d . . . . .
C32 C 0.17426(11) 0.31963(9) 0.44054(7) 0.02179(17) Uani 1 1 d . . . . .
H32 H 0.082434 0.341416 0.423230 0.026 Uiso 1 1 calc R U . . .
C33 C 0.22126(13) 0.39904(10) 0.48158(8) 0.0264(2) Uani 1 1 d . . . . .
H33 H 0.161465 0.474260 0.492150 0.032 Uiso 1 1 calc R U . . .
C34 C 0.35487(14) 0.36884(11) 0.50708(8) 0.0290(2) Uani 1 1 d . . . . .
H34 H 0.387065 0.423140 0.534908 0.035 Uiso 1 1 calc R U . . .
C35 C 0.44135(13) 0.25870(12) 0.49167(8) 0.0293(2) Uani 1 1 d . . . . .
H35 H 0.533010 0.237429 0.509255 0.035 Uiso 1 1 calc R U . . .
C36 C 0.39445(12) 0.17918(10) 0.45057(7) 0.02424(18) Uani 1 1 d . . . . .
H36 H 0.454652 0.104071 0.440152 0.029 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 N2 1.9330(7) . ?
Ga1 N1 1.9447(7) . ?
Ga1 C30 1.9643(9) . ?
Ga1 Cl1 2.2154(3) . ?
N1 C1 1.3289(10) . ?
N1 C6 1.4431(11) . ?
N2 C3 1.3377(11) . ?
N2 C18 1.4454(11) . ?
C1 C2 1.4087(12) . ?
C1 C4 1.5073(12) . ?
C2 C3 1.4000(12) . ?
C3 C5 1.5066(12) . ?
C6 C7 1.4043(13) . ?
C6 C11 1.4129(12) . ?
C7 C8 1.3998(13) . ?
C7 C12 1.5162(14) . ?
C8 C9 1.3819(16) . ?
C9 C10 1.3858(17) . ?
C10 C11 1.3950(13) . ?
C11 C15 1.5165(14) . ?
C12 C14 1.5318(15) . ?
C12 C13 1.5359(15) . ?
C15 C17 1.5266(15) . ?
C15 C16 1.5285(15) . ?
C18 C19 1.4041(12) . ?
C18 C23 1.4125(12) . ?
C19 C20 1.3979(13) . ?
C19 C24 1.5150(13) . ?
C20 C21 1.3819(14) . ?
C21 C22 1.3880(15) . ?
C22 C23 1.3949(14) . ?
C23 C27 1.5190(14) . ?
C24 C25 1.5315(15) . ?
C24 C26 1.5328(15) . ?
C27 C29 1.5265(16) . ?
C27 C28 1.5297(17) . ?
C30 C31 1.5008(13) . ?
C31 C32 1.3948(15) . ?
C31 C36 1.3989(15) . ?
C32 C33 1.3912(15) . ?
C33 C34 1.3846(18) . ?
C34 C35 1.3872(19) . ?
C35 C36 1.3922(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 96.58(3) . . ?
N2 Ga1 C30 117.32(4) . . ?
N1 Ga1 C30 115.19(3) . . ?
N2 Ga1 Cl1 106.71(2) . . ?
N1 Ga1 Cl1 104.12(2) . . ?
C30 Ga1 Cl1 114.71(3) . . ?
C1 N1 C6 122.93(7) . . ?
C1 N1 Ga1 118.94(6) . . ?
C6 N1 Ga1 117.78(5) . . ?
C3 N2 C18 121.01(7) . . ?
C3 N2 Ga1 118.49(6) . . ?
C18 N2 Ga1 120.29(5) . . ?
N1 C1 C2 122.91(8) . . ?
N1 C1 C4 120.82(8) . . ?
C2 C1 C4 116.27(7) . . ?
C3 C2 C1 128.49(8) . . ?
N2 C3 C2 123.36(8) . . ?
N2 C3 C5 119.45(8) . . ?
C2 C3 C5 117.19(7) . . ?
C7 C6 C11 121.38(8) . . ?
C7 C6 N1 120.48(8) . . ?
C11 C6 N1 117.94(8) . . ?
C8 C7 C6 117.90(9) . . ?
C8 C7 C12 118.94(9) . . ?
C6 C7 C12 123.16(8) . . ?
C9 C8 C7 121.43(10) . . ?
C8 C9 C10 120.03(9) . . ?
C9 C10 C11 120.97(9) . . ?
C10 C11 C6 118.29(9) . . ?
C10 C11 C15 121.04(8) . . ?
C6 C11 C15 120.61(8) . . ?
C7 C12 C14 111.21(9) . . ?
C7 C12 C13 111.13(8) . . ?
C14 C12 C13 109.88(9) . . ?
C11 C15 C17 113.87(9) . . ?
C11 C15 C16 110.40(9) . . ?
C17 C15 C16 109.59(9) . . ?
C19 C18 C23 121.22(8) . . ?
C19 C18 N2 120.22(7) . . ?
C23 C18 N2 118.45(8) . . ?
C20 C19 C18 118.39(8) . . ?
C20 C19 C24 118.85(8) . . ?
C18 C19 C24 122.75(8) . . ?
C21 C20 C19 121.17(9) . . ?
C20 C21 C22 119.83(9) . . ?
C21 C22 C23 121.34(9) . . ?
C22 C23 C18 118.02(9) . . ?
C22 C23 C27 120.30(8) . . ?
C18 C23 C27 121.68(8) . . ?
C19 C24 C25 111.21(8) . . ?
C19 C24 C26 110.51(9) . . ?
C25 C24 C26 110.77(9) . . ?
C23 C27 C29 113.39(10) . . ?
C23 C27 C28 111.90(9) . . ?
C29 C27 C28 109.04(10) . . ?
C31 C30 Ga1 113.83(6) . . ?
C32 C31 C36 118.08(9) . . ?
C32 C31 C30 121.07(9) . . ?
C36 C31 C30 120.84(10) . . ?
C33 C32 C31 121.08(10) . . ?
C34 C33 C32 120.24(11) . . ?
C33 C34 C35 119.50(10) . . ?
C34 C35 C36 120.31(11) . . ?
C35 C36 C31 120.80(11) . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_mw_212_4m

_database_code_depnum_ccdc_archive 'CCDC 2387923'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_vrf_PLAT910_mw_212_4m           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Reflections shaded by the beam-stop were omitted.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67.14 H56.29 B Cl0.29 F20 Ga N2'
_chemical_formula_weight         1361.93

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   13.7670(9)
_cell_length_b                   15.1367(10)
_cell_length_c                   17.3962(11)
_cell_angle_alpha                113.966(3)
_cell_angle_beta                 94.047(3)
_cell_angle_gamma                109.063(3)
_cell_volume                     3043.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      32.53

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            265924
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         33.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23521
_reflns_number_gt                18691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Solvent:
 The dichloro methane molecule is only occupied by approx. 14.5°. Its bond
 lengths were restrained to be equal and RIGU restraints were applied to its
 displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.9986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23521
_refine_ls_number_parameters     860
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.20206(2) 0.17569(2) 0.23611(2) 0.01466(4) Uani 1 1 d . . . . .
N1 N 0.22057(9) 0.28653(9) 0.34326(7) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.25089(9) 0.09088(9) 0.26855(7) 0.01390(19) Uani 1 1 d . . . . .
C1 C 0.26947(11) 0.29295(10) 0.41646(8) 0.0157(2) Uani 1 1 d . . . . .
C2 C 0.30508(11) 0.21791(11) 0.41894(8) 0.0165(2) Uani 1 1 d . . . . .
H2 H 0.342827 0.234407 0.474070 0.020 Uiso 1 1 calc R U . . .
C3 C 0.29300(11) 0.12114(10) 0.35129(8) 0.0152(2) Uani 1 1 d . . . . .
C4 C 0.28419(13) 0.38537(12) 0.50067(9) 0.0219(3) Uani 1 1 d . . . . .
H4A H 0.321204 0.450472 0.497118 0.033 Uiso 1 1 calc R U . . .
H4B H 0.326015 0.383388 0.547470 0.033 Uiso 1 1 calc R U . . .
H4C H 0.214945 0.382603 0.512400 0.033 Uiso 1 1 calc R U . . .
C5 C 0.33036(13) 0.05112(12) 0.37554(9) 0.0215(3) Uani 1 1 d . . . . .
H5A H 0.294675 -0.021608 0.330341 0.032 Uiso 1 1 calc R U . . .
H5B H 0.313840 0.055970 0.430641 0.032 Uiso 1 1 calc R U . . .
H5C H 0.406948 0.073284 0.381464 0.032 Uiso 1 1 calc R U . . .
C6 C 0.17567(11) 0.36311(11) 0.34927(9) 0.0162(2) Uani 1 1 d . . . . .
C7 C 0.07418(12) 0.34606(12) 0.36551(9) 0.0187(2) Uani 1 1 d . . . . .
C8 C 0.03218(13) 0.42016(13) 0.37108(10) 0.0234(3) Uani 1 1 d . . . . .
H8 H -0.036127 0.410688 0.382215 0.028 Uiso 1 1 calc R U . . .
C9 C 0.08834(14) 0.50736(13) 0.36067(10) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.058318 0.556874 0.364546 0.029 Uiso 1 1 calc R U . . .
C10 C 0.18753(13) 0.52243(12) 0.34473(10) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.225149 0.582351 0.337460 0.028 Uiso 1 1 calc R U . . .
C11 C 0.23385(12) 0.45113(11) 0.33904(10) 0.0193(2) Uani 1 1 d . . . . .
C12 C 0.00880(12) 0.24928(13) 0.37412(10) 0.0219(3) Uani 1 1 d . . . . .
H12 H 0.057807 0.217868 0.386521 0.026 Uiso 1 1 calc R U . . .
C13 C -0.04710(16) 0.27538(17) 0.44825(12) 0.0335(4) Uani 1 1 d . . . . .
H13A H -0.099748 0.301133 0.435335 0.050 Uiso 1 1 calc R U . . .
H13B H 0.004940 0.329648 0.502052 0.050 Uiso 1 1 calc R U . . .
H13C H -0.082342 0.212102 0.454888 0.050 Uiso 1 1 calc R U . . .
C14 C -0.07114(15) 0.16795(14) 0.28827(12) 0.0323(4) Uani 1 1 d . . . . .
H14A H -0.033572 0.150496 0.241997 0.048 Uiso 1 1 calc R U . . .
H14B H -0.120253 0.196932 0.274733 0.048 Uiso 1 1 calc R U . . .
H14C H -0.110729 0.104381 0.293150 0.048 Uiso 1 1 calc R U . . .
C15 C 0.34330(13) 0.47157(13) 0.32164(12) 0.0254(3) Uani 1 1 d . . . . .
H15 H 0.363141 0.412429 0.318392 0.031 Uiso 1 1 calc R U . . .
C16 C 0.42664(16) 0.57458(18) 0.39433(14) 0.0403(4) Uani 1 1 d . . . . .
H16A H 0.496150 0.585272 0.380681 0.060 Uiso 1 1 calc R U . . .
H16B H 0.429058 0.570583 0.449224 0.060 Uiso 1 1 calc R U . . .
H16C H 0.407758 0.633445 0.399354 0.060 Uiso 1 1 calc R U . . .
C17 C 0.34350(15) 0.47469(15) 0.23483(12) 0.0312(3) Uani 1 1 d . . . . .
H17A H 0.287317 0.410965 0.189392 0.047 Uiso 1 1 calc R U . . .
H17B H 0.412058 0.478681 0.220870 0.047 Uiso 1 1 calc R U . . .
H17C H 0.331259 0.536428 0.238618 0.047 Uiso 1 1 calc R U . . .
C18 C 0.23058(11) -0.01356(10) 0.20125(8) 0.0144(2) Uani 1 1 d . . . . .
C19 C 0.12561(11) -0.08807(11) 0.17168(9) 0.0167(2) Uani 1 1 d . . . . .
C20 C 0.10549(12) -0.18816(11) 0.10624(9) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.035909 -0.240754 0.086366 0.024 Uiso 1 1 calc R U . . .
C21 C 0.18567(13) -0.21180(11) 0.06989(9) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.170582 -0.280244 0.025253 0.026 Uiso 1 1 calc R U . . .
C22 C 0.28754(12) -0.13638(11) 0.09820(9) 0.0192(2) Uani 1 1 d . . . . .
H22 H 0.341428 -0.153370 0.071921 0.023 Uiso 1 1 calc R U . . .
C23 C 0.31253(11) -0.03564(10) 0.16479(8) 0.0157(2) Uani 1 1 d . . . . .
C24 C 0.03673(12) -0.06304(12) 0.21066(10) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.056333 0.014200 0.233221 0.025 Uiso 1 1 calc R U . . .
C25 C 0.02649(17) -0.08719(18) 0.28747(14) 0.0367(4) Uani 1 1 d . . . . .
H25A H 0.007898 -0.162451 0.267718 0.055 Uiso 1 1 calc R U . . .
H25B H -0.028924 -0.067399 0.313173 0.055 Uiso 1 1 calc R U . . .
H25C H 0.093920 -0.047240 0.330833 0.055 Uiso 1 1 calc R U . . .
C26 C -0.06914(14) -0.11850(16) 0.14455(14) 0.0349(4) Uani 1 1 d . . . . .
H26A H -0.060430 -0.103554 0.095101 0.052 Uiso 1 1 calc R U . . .
H26B H -0.121176 -0.093157 0.171448 0.052 Uiso 1 1 calc R U . . .
H26C H -0.093763 -0.194395 0.124654 0.052 Uiso 1 1 calc R U . . .
C27 C 0.42581(11) 0.04379(11) 0.19349(9) 0.0180(2) Uani 1 1 d . . . . .
H27 H 0.429729 0.109968 0.242644 0.022 Uiso 1 1 calc R U . . .
C28 C 0.50323(13) 0.00571(13) 0.22577(11) 0.0244(3) Uani 1 1 d . . . . .
H28A H 0.506773 -0.054638 0.177101 0.037 Uiso 1 1 calc R U . . .
H28B H 0.478647 -0.015037 0.269736 0.037 Uiso 1 1 calc R U . . .
H28C H 0.573611 0.062549 0.251057 0.037 Uiso 1 1 calc R U . . .
C29 C 0.45893(13) 0.06942(13) 0.12009(10) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.457291 0.005972 0.071533 0.036 Uiso 1 1 calc R U . . .
H29B H 0.530721 0.123725 0.141082 0.036 Uiso 1 1 calc R U . . .
H29C H 0.409907 0.094917 0.100799 0.036 Uiso 1 1 calc R U . . .
C30 C 0.13576(12) 0.14807(13) 0.12227(9) 0.0207(3) Uani 1 1 d . . . . .
H30A H 0.062051 0.096566 0.105716 0.025 Uiso 1 1 calc R U . . .
H30B H 0.132992 0.213916 0.125284 0.025 Uiso 1 1 calc R U . . .
C31 C 0.19132(11) 0.10646(11) 0.05254(8) 0.0176(2) Uani 1 1 d . . . . .
C32 C 0.16469(13) -0.00137(12) 0.00495(9) 0.0211(3) Uani 1 1 d . . . . .
H32 H 0.112194 -0.049275 0.017407 0.025 Uiso 1 1 calc R U . . .
C33 C 0.21460(14) -0.03890(13) -0.06050(10) 0.0265(3) Uani 1 1 d . . . . .
H33 H 0.196373 -0.112298 -0.092336 0.032 Uiso 1 1 calc R U . . .
C34 C 0.29068(15) 0.03015(15) -0.07948(11) 0.0302(3) Uani 1 1 d . . . . .
H34 H 0.323950 0.004218 -0.124802 0.036 Uiso 1 1 calc R U . . .
C35 C 0.31823(14) 0.13725(15) -0.03219(11) 0.0287(3) Uani 1 1 d . . . . .
H35 H 0.370930 0.184816 -0.044808 0.034 Uiso 1 1 calc R U . . .
C36 C 0.26902(13) 0.17526(12) 0.03359(10) 0.0228(3) Uani 1 1 d . . . . .
H36 H 0.288545 0.248810 0.065930 0.027 Uiso 1 1 calc R U . . .
C1_1 C 0.33306(16) 0.83826(17) 0.43583(13) 0.0362(4) Uani 1 1 d . . . . .
C2_1 C 0.23340(14) 0.80096(14) 0.38318(12) 0.0289(3) Uani 1 1 d . . . . .
H2_1 H 0.175146 0.804741 0.408664 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.21826(14) 0.75856(13) 0.29439(11) 0.0263(3) Uani 1 1 d . . . . .
H3_1 H 0.149721 0.733328 0.259310 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.30212(15) 0.75248(15) 0.25600(12) 0.0315(3) Uani 1 1 d . . . . .
H4_1 H 0.291430 0.723639 0.194850 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.40208(16) 0.78889(17) 0.30760(14) 0.0358(4) Uani 1 1 d . . . . .
H5_1 H 0.460109 0.784618 0.281924 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.41652(15) 0.83137(18) 0.39652(15) 0.0391(4) Uani 1 1 d . . . . .
H6_1 H 0.485050 0.856402 0.431530 0.047 Uiso 1 1 calc R U . . .
C7_1 C 0.3487(2) 0.8836(3) 0.53321(16) 0.0688(9) Uani 1 1 d . . . . .
H7A_1 H 0.417956 0.941879 0.561167 0.103 Uiso 1 1 calc R U . . .
H7B_1 H 0.345132 0.829047 0.550837 0.103 Uiso 1 1 calc R U . . .
H7C_1 H 0.293067 0.909291 0.550626 0.103 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.2074(3) -0.0055(3) 0.6029(3) 0.0475(11) Uani 0.1443(19) 1 d D . P A
1
Cl2_2 Cl 0.3203(3) 0.1620(4) 0.7706(2) 0.0484(12) Uani 0.1443(19) 1 d D . P A 1
C1_2 C 0.3052(11) 0.0504(10) 0.6943(8) 0.054(3) Uani 0.1443(19) 1 d D . P A 1
H1A_2 H 0.292799 0.000174 0.718938 0.065 Uiso 0.1443(19) 1 calc R U P A 1
H1AB_2 H 0.373035 0.057879 0.676555 0.065 Uiso 0.1443(19) 1 calc R U P A 1
F12_3 F 0.92445(8) 0.62071(7) 0.14778(6) 0.02277(18) Uani 1 1 d . . . . .
F13_3 F 1.08297(8) 0.57475(8) 0.08685(7) 0.0277(2) Uani 1 1 d . . . . .
F14_3 F 1.11509(8) 0.40431(9) 0.08297(7) 0.0316(2) Uani 1 1 d . . . . .
F15_3 F 0.98131(8) 0.28003(8) 0.13954(7) 0.0279(2) Uani 1 1 d . . . . .
F16_3 F 0.81924(7) 0.31853(7) 0.19448(6) 0.02082(17) Uani 1 1 d . . . . .
F22_3 F 0.97713(7) 0.67102(7) 0.32670(6) 0.02184(17) Uani 1 1 d . . . . .
F23_3 F 1.00743(8) 0.85770(8) 0.45180(6) 0.0293(2) Uani 1 1 d . . . . .
F24_3 F 0.84311(10) 0.92049(8) 0.48150(7) 0.0379(3) Uani 1 1 d . . . . .
F25_3 F 0.64542(8) 0.78840(8) 0.38088(7) 0.0309(2) Uani 1 1 d . . . . .
F26_3 F 0.61253(7) 0.59977(7) 0.25438(6) 0.02087(17) Uani 1 1 d . . . . .
F32_3 F 0.73263(8) 0.66101(7) 0.14215(6) 0.02422(19) Uani 1 1 d . . . . .
F33_3 F 0.63009(9) 0.61015(8) -0.01329(7) 0.0295(2) Uani 1 1 d . . . . .
F34_3 F 0.53328(9) 0.40484(9) -0.13478(6) 0.0303(2) Uani 1 1 d . . . . .
F35_3 F 0.54655(8) 0.25207(7) -0.09665(6) 0.02398(18) Uani 1 1 d . . . . .
F36_3 F 0.65256(7) 0.30091(7) 0.05947(6) 0.01948(16) Uani 1 1 d . . . . .
F42_3 F 0.51915(7) 0.37123(7) 0.15582(6) 0.02008(16) Uani 1 1 d . . . . .
F43_3 F 0.42035(7) 0.27303(7) 0.23992(6) 0.02397(18) Uani 1 1 d . . . . .
F44_3 F 0.53016(9) 0.27531(8) 0.37888(6) 0.0295(2) Uani 1 1 d . . . . .
F45_3 F 0.74385(8) 0.38265(8) 0.43119(6) 0.02586(19) Uani 1 1 d . . . . .
F46_3 F 0.84424(7) 0.48939(7) 0.35127(6) 0.01932(16) Uani 1 1 d . . . . .
C11_3 C 0.86374(11) 0.47487(10) 0.17737(8) 0.0155(2) Uani 1 1 d . . . . .
C12_3 C 0.93537(11) 0.53503(11) 0.14718(9) 0.0181(2) Uani 1 1 d . . . . .
C13_3 C 1.01880(12) 0.51351(12) 0.11586(9) 0.0204(3) Uani 1 1 d . . . . .
C14_3 C 1.03537(12) 0.42747(13) 0.11364(10) 0.0216(3) Uani 1 1 d . . . . .
C15_3 C 0.96716(12) 0.36496(12) 0.14203(9) 0.0201(3) Uani 1 1 d . . . . .
C16_3 C 0.88320(11) 0.38812(11) 0.17164(9) 0.0169(2) Uani 1 1 d . . . . .
C21_3 C 0.79263(11) 0.62508(10) 0.28122(8) 0.0154(2) Uani 1 1 d . . . . .
C22_3 C 0.89099(11) 0.69500(11) 0.33598(9) 0.0176(2) Uani 1 1 d . . . . .
C23_3 C 0.90950(12) 0.79333(11) 0.40291(9) 0.0217(3) Uani 1 1 d . . . . .
C24_3 C 0.82703(14) 0.82562(12) 0.41798(10) 0.0254(3) Uani 1 1 d . . . . .
C25_3 C 0.72701(13) 0.75879(12) 0.36650(10) 0.0226(3) Uani 1 1 d . . . . .
C26_3 C 0.71242(11) 0.66154(11) 0.30107(9) 0.0175(2) Uani 1 1 d . . . . .
C31_3 C 0.69573(11) 0.48290(10) 0.11080(9) 0.0154(2) Uani 1 1 d . . . . .
C32_3 C 0.68815(11) 0.55777(11) 0.08632(9) 0.0179(2) Uani 1 1 d . . . . .
C33_3 C 0.63555(12) 0.53383(12) 0.00523(10) 0.0204(3) Uani 1 1 d . . . . .
C34_3 C 0.58713(12) 0.43048(12) -0.05695(9) 0.0203(3) Uani 1 1 d . . . . .
C35_3 C 0.59391(11) 0.35314(11) -0.03692(9) 0.0178(2) Uani 1 1 d . . . . .
C36_3 C 0.64828(11) 0.38057(11) 0.04442(9) 0.0162(2) Uani 1 1 d . . . . .
C41_3 C 0.68946(11) 0.43296(10) 0.24645(8) 0.0145(2) Uani 1 1 d . . . . .
C42_3 C 0.58034(11) 0.37735(10) 0.22291(9) 0.0165(2) Uani 1 1 d . . . . .
C43_3 C 0.52686(11) 0.32522(11) 0.26657(9) 0.0183(2) Uani 1 1 d . . . . .
C44_3 C 0.58116(12) 0.32542(11) 0.33616(9) 0.0203(3) Uani 1 1 d . . . . .
C45_3 C 0.68928(12) 0.37983(11) 0.36265(9) 0.0188(2) Uani 1 1 d . . . . .
C46_3 C 0.73923(11) 0.43313(10) 0.31888(9) 0.0163(2) Uani 1 1 d . . . . .
B1_3 B 0.76103(12) 0.50420(11) 0.20382(10) 0.0146(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.8622(11) . ?
Ga1 N2 1.8755(11) . ?
Ga1 C30 1.9373(14) . ?
N1 C1 1.3491(17) . ?
N1 C6 1.4545(17) . ?
N2 C3 1.3382(17) . ?
N2 C18 1.4524(16) . ?
C1 C2 1.3903(19) . ?
C1 C4 1.5007(19) . ?
C2 C3 1.4040(18) . ?
C3 C5 1.5015(19) . ?
C6 C11 1.401(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.521(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.377(2) . ?
C10 C11 1.397(2) . ?
C11 C15 1.514(2) . ?
C12 C13 1.528(2) . ?
C12 C14 1.532(2) . ?
C15 C17 1.530(3) . ?
C15 C16 1.540(3) . ?
C18 C23 1.4007(19) . ?
C18 C19 1.4086(19) . ?
C19 C20 1.3958(19) . ?
C19 C24 1.520(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.3971(18) . ?
C23 C27 1.518(2) . ?
C24 C25 1.526(2) . ?
C24 C26 1.527(2) . ?
C27 C29 1.536(2) . ?
C27 C28 1.537(2) . ?
C30 C31 1.509(2) . ?
C31 C36 1.392(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.390(2) . ?
C33 C34 1.383(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.389(2) . ?
C1_1 C6_1 1.389(3) . ?
C1_1 C2_1 1.392(3) . ?
C1_1 C7_1 1.515(3) . ?
C2_1 C3_1 1.380(2) . ?
C3_1 C4_1 1.384(3) . ?
C4_1 C5_1 1.390(3) . ?
C5_1 C6_1 1.382(3) . ?
Cl1_2 C1_2 1.708(11) . ?
Cl2_2 C1_2 1.603(14) . ?
F12_3 C12_3 1.3494(17) . ?
F13_3 C13_3 1.3425(17) . ?
F14_3 C14_3 1.3394(17) . ?
F15_3 C15_3 1.3461(17) . ?
F16_3 C16_3 1.3515(16) . ?
F22_3 C22_3 1.3508(17) . ?
F23_3 C23_3 1.3405(18) . ?
F24_3 C24_3 1.3420(17) . ?
F25_3 C25_3 1.3426(18) . ?
F26_3 C26_3 1.3456(17) . ?
F32_3 C32_3 1.3484(16) . ?
F33_3 C33_3 1.3415(17) . ?
F34_3 C34_3 1.3330(17) . ?
F35_3 C35_3 1.3441(16) . ?
F36_3 C36_3 1.3515(16) . ?
F42_3 C42_3 1.3427(16) . ?
F43_3 C43_3 1.3561(17) . ?
F44_3 C44_3 1.3432(16) . ?
F45_3 C45_3 1.3413(17) . ?
F46_3 C46_3 1.3504(16) . ?
C11_3 C16_3 1.3905(19) . ?
C11_3 C12_3 1.3973(19) . ?
C11_3 B1_3 1.656(2) . ?
C12_3 C13_3 1.382(2) . ?
C13_3 C14_3 1.380(2) . ?
C14_3 C15_3 1.373(2) . ?
C15_3 C16_3 1.388(2) . ?
C21_3 C22_3 1.3871(19) . ?
C21_3 C26_3 1.393(2) . ?
C21_3 B1_3 1.657(2) . ?
C22_3 C23_3 1.392(2) . ?
C23_3 C24_3 1.377(2) . ?
C24_3 C25_3 1.379(2) . ?
C25_3 C26_3 1.384(2) . ?
C31_3 C36_3 1.3924(18) . ?
C31_3 C32_3 1.3928(19) . ?
C31_3 B1_3 1.647(2) . ?
C32_3 C33_3 1.384(2) . ?
C33_3 C34_3 1.380(2) . ?
C34_3 C35_3 1.378(2) . ?
C35_3 C36_3 1.3803(19) . ?
C41_3 C46_3 1.3897(19) . ?
C41_3 C42_3 1.3929(19) . ?
C41_3 B1_3 1.656(2) . ?
C42_3 C43_3 1.3884(19) . ?
C43_3 C44_3 1.375(2) . ?
C44_3 C45_3 1.379(2) . ?
C45_3 C46_3 1.3835(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 101.62(5) . . ?
N1 Ga1 C30 128.96(6) . . ?
N2 Ga1 C30 129.12(6) . . ?
C1 N1 C6 119.26(11) . . ?
C1 N1 Ga1 120.58(9) . . ?
C6 N1 Ga1 120.02(9) . . ?
C3 N2 C18 121.37(11) . . ?
C3 N2 Ga1 121.48(9) . . ?
C18 N2 Ga1 116.82(8) . . ?
N1 C1 C2 123.99(12) . . ?
N1 C1 C4 118.12(12) . . ?
C2 C1 C4 117.87(12) . . ?
C1 C2 C3 129.00(13) . . ?
N2 C3 C2 122.83(12) . . ?
N2 C3 C5 120.35(12) . . ?
C2 C3 C5 116.82(12) . . ?
C11 C6 C7 121.95(13) . . ?
C11 C6 N1 119.70(12) . . ?
C7 C6 N1 118.35(12) . . ?
C8 C7 C6 117.69(14) . . ?
C8 C7 C12 119.77(13) . . ?
C6 C7 C12 122.52(13) . . ?
C9 C8 C7 121.15(15) . . ?
C10 C9 C8 120.18(14) . . ?
C9 C10 C11 121.17(15) . . ?
C10 C11 C6 117.86(14) . . ?
C10 C11 C15 119.05(13) . . ?
C6 C11 C15 123.08(13) . . ?
C7 C12 C13 112.45(14) . . ?
C7 C12 C14 109.68(13) . . ?
C13 C12 C14 110.74(15) . . ?
C11 C15 C17 110.42(14) . . ?
C11 C15 C16 111.85(15) . . ?
C17 C15 C16 109.79(15) . . ?
C23 C18 C19 122.28(12) . . ?
C23 C18 N2 120.15(12) . . ?
C19 C18 N2 117.48(12) . . ?
C20 C19 C18 117.67(13) . . ?
C20 C19 C24 120.31(13) . . ?
C18 C19 C24 122.00(12) . . ?
C21 C20 C19 120.86(13) . . ?
C22 C21 C20 120.40(13) . . ?
C21 C22 C23 121.11(14) . . ?
C22 C23 C18 117.62(13) . . ?
C22 C23 C27 118.80(12) . . ?
C18 C23 C27 123.58(12) . . ?
C19 C24 C25 110.93(13) . . ?
C19 C24 C26 113.05(14) . . ?
C25 C24 C26 110.77(15) . . ?
C23 C27 C29 110.93(12) . . ?
C23 C27 C28 111.84(12) . . ?
C29 C27 C28 110.16(12) . . ?
C31 C30 Ga1 114.23(10) . . ?
C36 C31 C32 118.84(13) . . ?
C36 C31 C30 120.30(13) . . ?
C32 C31 C30 120.85(13) . . ?
C33 C32 C31 120.35(14) . . ?
C34 C33 C32 120.28(15) . . ?
C33 C34 C35 119.80(15) . . ?
C34 C35 C36 120.18(15) . . ?
C35 C36 C31 120.54(14) . . ?
C6_1 C1_1 C2_1 118.20(18) . . ?
C6_1 C1_1 C7_1 121.4(2) . . ?
C2_1 C1_1 C7_1 120.4(2) . . ?
C3_1 C2_1 C1_1 120.73(17) . . ?
C2_1 C3_1 C4_1 120.53(16) . . ?
C3_1 C4_1 C5_1 119.49(18) . . ?
C6_1 C5_1 C4_1 119.57(18) . . ?
C5_1 C6_1 C1_1 121.48(18) . . ?
Cl2_2 C1_2 Cl1_2 118.9(10) . . ?
C16_3 C11_3 C12_3 113.10(12) . . ?
C16_3 C11_3 B1_3 127.69(12) . . ?
C12_3 C11_3 B1_3 118.78(12) . . ?
F12_3 C12_3 C13_3 116.13(13) . . ?
F12_3 C12_3 C11_3 119.23(12) . . ?
C13_3 C12_3 C11_3 124.64(13) . . ?
F13_3 C13_3 C14_3 119.83(13) . . ?
F13_3 C13_3 C12_3 120.68(14) . . ?
C14_3 C13_3 C12_3 119.49(13) . . ?
F14_3 C14_3 C15_3 120.70(14) . . ?
F14_3 C14_3 C13_3 120.73(14) . . ?
C15_3 C14_3 C13_3 118.56(13) . . ?
F15_3 C15_3 C14_3 119.47(13) . . ?
F15_3 C15_3 C16_3 120.26(13) . . ?
C14_3 C15_3 C16_3 120.26(14) . . ?
F16_3 C16_3 C15_3 114.72(12) . . ?
F16_3 C16_3 C11_3 121.35(12) . . ?
C15_3 C16_3 C11_3 123.92(13) . . ?
C22_3 C21_3 C26_3 113.33(12) . . ?
C22_3 C21_3 B1_3 127.65(12) . . ?
C26_3 C21_3 B1_3 118.79(12) . . ?
F22_3 C22_3 C21_3 120.96(12) . . ?
F22_3 C22_3 C23_3 115.09(13) . . ?
C21_3 C22_3 C23_3 123.95(14) . . ?
F23_3 C23_3 C24_3 119.70(13) . . ?
F23_3 C23_3 C22_3 120.47(14) . . ?
C24_3 C23_3 C22_3 119.82(14) . . ?
F24_3 C24_3 C23_3 120.91(15) . . ?
F24_3 C24_3 C25_3 120.18(15) . . ?
C23_3 C24_3 C25_3 118.91(14) . . ?
F25_3 C25_3 C24_3 119.76(13) . . ?
F25_3 C25_3 C26_3 121.08(14) . . ?
C24_3 C25_3 C26_3 119.16(14) . . ?
F26_3 C26_3 C25_3 115.93(13) . . ?
F26_3 C26_3 C21_3 119.27(12) . . ?
C25_3 C26_3 C21_3 124.80(14) . . ?
C36_3 C31_3 C32_3 113.43(12) . . ?
C36_3 C31_3 B1_3 119.07(11) . . ?
C32_3 C31_3 B1_3 127.29(12) . . ?
F32_3 C32_3 C33_3 115.01(12) . . ?
F32_3 C32_3 C31_3 121.05(12) . . ?
C33_3 C32_3 C31_3 123.94(13) . . ?
F33_3 C33_3 C34_3 119.57(13) . . ?
F33_3 C33_3 C32_3 120.61(13) . . ?
C34_3 C33_3 C32_3 119.82(13) . . ?
F34_3 C34_3 C35_3 120.06(14) . . ?
F34_3 C34_3 C33_3 121.15(14) . . ?
C35_3 C34_3 C33_3 118.79(13) . . ?
F35_3 C35_3 C34_3 119.46(12) . . ?
F35_3 C35_3 C36_3 121.03(13) . . ?
C34_3 C35_3 C36_3 119.51(13) . . ?
F36_3 C36_3 C35_3 116.41(12) . . ?
F36_3 C36_3 C31_3 119.11(12) . . ?
C35_3 C36_3 C31_3 124.46(13) . . ?
C46_3 C41_3 C42_3 113.54(12) . . ?
C46_3 C41_3 B1_3 118.60(12) . . ?
C42_3 C41_3 B1_3 127.63(12) . . ?
F42_3 C42_3 C43_3 115.19(12) . . ?
F42_3 C42_3 C41_3 121.67(12) . . ?
C43_3 C42_3 C41_3 123.14(13) . . ?
F43_3 C43_3 C44_3 119.78(13) . . ?
F43_3 C43_3 C42_3 119.69(13) . . ?
C44_3 C43_3 C42_3 120.53(13) . . ?
F44_3 C44_3 C43_3 120.99(14) . . ?
F44_3 C44_3 C45_3 120.20(14) . . ?
C43_3 C44_3 C45_3 118.80(13) . . ?
F45_3 C45_3 C44_3 119.97(13) . . ?
F45_3 C45_3 C46_3 121.13(13) . . ?
C44_3 C45_3 C46_3 118.88(13) . . ?
F46_3 C46_3 C45_3 115.66(12) . . ?
F46_3 C46_3 C41_3 119.30(12) . . ?
C45_3 C46_3 C41_3 125.04(13) . . ?
C31_3 B1_3 C41_3 112.97(11) . . ?
C31_3 B1_3 C11_3 102.38(10) . . ?
C41_3 B1_3 C11_3 113.06(11) . . ?
C31_3 B1_3 C21_3 112.91(11) . . ?
C41_3 B1_3 C21_3 101.59(10) . . ?
C11_3 B1_3 C21_3 114.40(11) . . ?

_refine_diff_density_max         1.582
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.072


