# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mm_001m
_database_code_depnum_ccdc_archive 'CCDC 1477155'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 Al F15 Ga N2'
_chemical_formula_weight         1015.52

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1325(11)
_cell_length_b                   21.616(2)
_cell_length_c                   17.5035(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.705(4)
_cell_angle_gamma                90
_cell_volume                     4477.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.277
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            88675
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_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             13096
_reflns_number_gt                11551
_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 D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_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)+(0.0394P)²+2.0176P] 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         13096
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.86221(2) 0.14167(2) 0.25820(2) 0.01312(4) Uani 1 1 d . . . . .
Al2 Al 0.81836(3) 0.03267(2) 0.20465(2) 0.01440(7) Uani 1 1 d . . . . .
F1 F 0.95019(7) -0.00373(5) 0.06803(4) 0.0368(2) Uani 1 1 d . . . . .
F2 F 1.16018(7) -0.04811(5) 0.07929(5) 0.0380(2) Uani 1 1 d . . . . .
F3 F 1.28951(7) -0.07909(4) 0.21997(5) 0.03260(18) Uani 1 1 d . . . . .
F4 F 1.21087(7) -0.06353(5) 0.35210(5) 0.0425(2) Uani 1 1 d . . . . .
F5 F 1.00366(7) -0.01337(5) 0.34280(4) 0.03133(18) Uani 1 1 d . . . . .
F6 F 0.84994(7) -0.10516(4) 0.28700(5) 0.02768(16) Uani 1 1 d . . . . .
F7 F 0.72729(8) -0.16261(4) 0.37404(5) 0.03527(19) Uani 1 1 d . . . . .
F8 F 0.53553(8) -0.11001(4) 0.39980(5) 0.0380(2) Uani 1 1 d . . . . .
F9 F 0.46446(7) 0.00049(4) 0.33288(6) 0.03525(19) Uani 1 1 d . . . . .
F10 F 0.58861(6) 0.05999(3) 0.24583(5) 0.02557(15) Uani 1 1 d . . . . .
F11 F 0.71879(7) -0.05884(3) 0.07305(4) 0.02622(16) Uani 1 1 d . . . . .
F12 F 0.58705(7) -0.04578(4) -0.07173(4) 0.02870(17) Uani 1 1 d . . . . .
F13 F 0.52002(7) 0.06863(4) -0.12735(5) 0.03155(18) Uani 1 1 d . . . . .
F14 F 0.58853(8) 0.16999(4) -0.03745(5) 0.0367(2) Uani 1 1 d . . . . .
F15 F 0.72390(7) 0.15820(3) 0.10517(5) 0.02756(16) Uani 1 1 d . . . . .
N1 N 0.98935(8) 0.19329(4) 0.25189(6) 0.01669(18) Uani 1 1 d . . . . .
N2 N 0.78825(8) 0.20250(4) 0.30990(5) 0.01510(17) Uani 1 1 d . . . . .
C1 C 0.99507(10) 0.25426(5) 0.26694(7) 0.0193(2) Uani 1 1 d . . . . .
C2 C 0.91542(10) 0.28569(5) 0.29839(7) 0.0197(2) Uani 1 1 d . . . . .
H2 H 0.9242 0.3293 0.3026 0.024 Uiso 1 1 calc R U . . .
C3 C 0.82418(10) 0.26081(5) 0.32453(7) 0.0177(2) Uani 1 1 d . . . . .
C4 C 1.09225(11) 0.29171(6) 0.25110(9) 0.0278(3) Uani 1 1 d . . . . .
H4A H 1.1598 0.2656 0.2583 0.042 Uiso 1 1 calc R U . . .
H4B H 1.1070 0.3267 0.2875 0.042 Uiso 1 1 calc R U . . .
H4C H 1.0733 0.3072 0.1972 0.042 Uiso 1 1 calc R U . . .
C5 C 0.76749(11) 0.30268(6) 0.37281(8) 0.0247(2) Uani 1 1 d . . . . .
H5A H 0.7028 0.3231 0.3388 0.037 Uiso 1 1 calc R U . . .
H5B H 0.8214 0.3340 0.3986 0.037 Uiso 1 1 calc R U . . .
H5C H 0.7414 0.2782 0.4125 0.037 Uiso 1 1 calc R U . . .
C6 C 1.08683(10) 0.16115(5) 0.23671(7) 0.0189(2) Uani 1 1 d . . . . .
C7 C 1.16011(10) 0.13254(6) 0.30071(8) 0.0230(2) Uani 1 1 d . . . . .
C8 C 1.24787(11) 0.09644(6) 0.28557(9) 0.0290(3) Uani 1 1 d . . . . .
H8 H 1.2973 0.0759 0.3276 0.035 Uiso 1 1 calc R U . . .
C9 C 1.26425(12) 0.09000(7) 0.20993(10) 0.0317(3) Uani 1 1 d . . . . .
H9 H 1.3241 0.0649 0.2004 0.038 Uiso 1 1 calc R U . . .
C10 C 1.19386(12) 0.11995(7) 0.14861(9) 0.0307(3) Uani 1 1 d . . . . .
H10 H 1.2066 0.1156 0.0972 0.037 Uiso 1 1 calc R U . . .
C11 C 1.10395(11) 0.15675(6) 0.16024(8) 0.0237(2) Uani 1 1 d . . . . .
C12 C 1.14875(11) 0.14290(8) 0.38503(8) 0.0318(3) Uani 1 1 d . . . . .
H12 H 1.0670 0.1502 0.3838 0.038 Uiso 1 1 calc R U . . .
C13 C 1.18728(16) 0.08802(9) 0.43902(10) 0.0464(4) Uani 1 1 d . . . . .
H13A H 1.2697 0.0843 0.4488 0.070 Uiso 1 1 calc R U . . .
H13B H 1.1524 0.0500 0.4142 0.070 Uiso 1 1 calc R U . . .
H13C H 1.1645 0.0944 0.4888 0.070 Uiso 1 1 calc R U . . .
C14 C 1.21400(18) 0.20039(8) 0.42061(9) 0.0440(4) Uani 1 1 d . . . . .
H14A H 1.2945 0.1948 0.4219 0.066 Uiso 1 1 calc R U . . .
H14B H 1.2035 0.2065 0.4740 0.066 Uiso 1 1 calc R U . . .
H14C H 1.1858 0.2367 0.3887 0.066 Uiso 1 1 calc R U . . .
C15 C 1.03192(13) 0.19119(7) 0.09152(8) 0.0306(3) Uani 1 1 d . . . . .
H15 H 0.9761 0.2170 0.1117 0.037 Uiso 1 1 calc R U . . .
C16 C 0.96610(15) 0.14663(9) 0.03003(10) 0.0427(4) Uani 1 1 d . . . . .
H16A H 1.0192 0.1230 0.0065 0.064 Uiso 1 1 calc R U . . .
H16B H 0.9150 0.1702 -0.0108 0.064 Uiso 1 1 calc R U . . .
H16C H 0.9220 0.1181 0.0550 0.064 Uiso 1 1 calc R U . . .
C17 C 1.10487(17) 0.23463(10) 0.05371(10) 0.0474(4) Uani 1 1 d . . . . .
H17A H 1.1461 0.2632 0.0933 0.071 Uiso 1 1 calc R U . . .
H17B H 1.0562 0.2582 0.0116 0.071 Uiso 1 1 calc R U . . .
H17C H 1.1588 0.2101 0.0321 0.071 Uiso 1 1 calc R U . . .
C18 C 0.69805(9) 0.17964(5) 0.34434(6) 0.0165(2) Uani 1 1 d . . . . .
C19 C 0.72743(10) 0.14029(5) 0.40955(7) 0.0200(2) Uani 1 1 d . . . . .
C20 C 0.64087(12) 0.11769(6) 0.44257(7) 0.0253(2) Uani 1 1 d . . . . .
H20 H 0.6586 0.0911 0.4868 0.030 Uiso 1 1 calc R U . . .
C21 C 0.52955(12) 0.13343(7) 0.41172(8) 0.0266(3) Uani 1 1 d . . . . .
H21 H 0.4715 0.1178 0.4350 0.032 Uiso 1 1 calc R U . . .
C22 C 0.50232(11) 0.17189(6) 0.34702(8) 0.0240(2) Uani 1 1 d . . . . .
H22 H 0.4254 0.1822 0.3264 0.029 Uiso 1 1 calc R U . . .
C23 C 0.58529(10) 0.19587(5) 0.31155(7) 0.0191(2) Uani 1 1 d . . . . .
C24 C 0.84967(11) 0.12463(7) 0.44700(7) 0.0256(2) Uani 1 1 d . . . . .
H24 H 0.8956 0.1333 0.4073 0.031 Uiso 1 1 calc R U . . .
C25 C 0.89393(16) 0.16631(8) 0.51722(12) 0.0474(4) Uani 1 1 d . . . . .
H25A H 0.8900 0.2096 0.5001 0.071 Uiso 1 1 calc R U . . .
H25B H 0.9725 0.1555 0.5406 0.071 Uiso 1 1 calc R U . . .
H25C H 0.8477 0.1607 0.5561 0.071 Uiso 1 1 calc R U . . .
C26 C 0.86664(14) 0.05674(7) 0.46965(8) 0.0332(3) Uani 1 1 d . . . . .
H26A H 0.8270 0.0474 0.5114 0.050 Uiso 1 1 calc R U . . .
H26B H 0.9475 0.0483 0.4882 0.050 Uiso 1 1 calc R U . . .
H26C H 0.8364 0.0308 0.4239 0.050 Uiso 1 1 calc R U . . .
C27 C 0.55093(10) 0.23593(6) 0.23889(8) 0.0227(2) Uani 1 1 d . . . . .
H27 H 0.6209 0.2546 0.2273 0.027 Uiso 1 1 calc R U . . .
C28 C 0.49443(12) 0.19628(7) 0.16823(8) 0.0311(3) Uani 1 1 d . . . . .
H28A H 0.5445 0.1620 0.1621 0.047 Uiso 1 1 calc R U . . .
H28B H 0.4799 0.2218 0.1208 0.047 Uiso 1 1 calc R U . . .
H28C H 0.4229 0.1798 0.1768 0.047 Uiso 1 1 calc R U . . .
C29 C 0.47162(13) 0.28878(7) 0.25010(10) 0.0350(3) Uani 1 1 d . . . . .
H29A H 0.3992 0.2716 0.2561 0.052 Uiso 1 1 calc R U . . .
H29B H 0.4590 0.3161 0.2043 0.052 Uiso 1 1 calc R U . . .
H29C H 0.5059 0.3124 0.2971 0.052 Uiso 1 1 calc R U . . .
C30 C 0.96780(9) -0.00664(5) 0.20512(6) 0.0171(2) Uani 1 1 d . . . . .
C31 C 1.01182(10) -0.01758(6) 0.13988(7) 0.0210(2) Uani 1 1 d . . . . .
C32 C 1.11845(11) -0.04176(6) 0.14365(7) 0.0230(2) Uani 1 1 d . . . . .
C33 C 1.18472(10) -0.05746(6) 0.21527(8) 0.0224(2) Uani 1 1 d . . . . .
C34 C 1.14489(11) -0.04879(6) 0.28221(7) 0.0239(2) Uani 1 1 d . . . . .
C35 C 1.03886(10) -0.02322(6) 0.27543(7) 0.0201(2) Uani 1 1 d . . . . .
C36 C 0.72778(9) -0.01796(5) 0.26502(6) 0.0164(2) Uani 1 1 d . . . . .
C37 C 0.75675(10) -0.07560(5) 0.29818(7) 0.0193(2) Uani 1 1 d . . . . .
C38 C 0.69452(12) -0.10701(6) 0.34324(7) 0.0241(2) Uani 1 1 d . . . . .
C39 C 0.59649(12) -0.08067(6) 0.35576(7) 0.0255(3) Uani 1 1 d . . . . .
C40 C 0.56117(11) -0.02432(6) 0.32234(8) 0.0239(2) Uani 1 1 d . . . . .
C41 C 0.62693(10) 0.00519(5) 0.27812(7) 0.0186(2) Uani 1 1 d . . . . .
C42 C 0.72505(9) 0.04850(5) 0.09639(6) 0.01595(19) Uani 1 1 d . . . . .
C43 C 0.68755(10) -0.00103(5) 0.04757(7) 0.0179(2) Uani 1 1 d . . . . .
C44 C 0.61994(10) 0.00404(6) -0.02698(7) 0.0196(2) Uani 1 1 d . . . . .
C45 C 0.58626(10) 0.06220(6) -0.05528(7) 0.0218(2) Uani 1 1 d . . . . .
C46 C 0.62110(11) 0.11341(6) -0.00973(7) 0.0228(2) Uani 1 1 d . . . . .
C47 C 0.68997(10) 0.10546(5) 0.06407(7) 0.0194(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 N2 1.9261(9) . ?
Ga1 N1 1.9265(10) . ?
Ga1 Al2 2.5482(4) . ?
Al2 C30 2.0007(12) . ?
Al2 C36 2.0082(12) . ?
Al2 C42 2.0114(11) . ?
F1 C31 1.3479(14) . ?
F2 C32 1.3398(14) . ?
F3 C33 1.3401(13) . ?
F4 C34 1.3447(14) . ?
F5 C35 1.3564(13) . ?
F6 C37 1.3499(14) . ?
F7 C38 1.3411(15) . ?
F8 C39 1.3396(14) . ?
F9 C40 1.3392(15) . ?
F10 C41 1.3503(14) . ?
F11 C43 1.3527(13) . ?
F12 C44 1.3397(13) . ?
F13 C45 1.3456(13) . ?
F14 C46 1.3427(14) . ?
F15 C47 1.3623(13) . ?
N1 C1 1.3428(15) . ?
N1 C6 1.4457(15) . ?
N2 C3 1.3400(14) . ?
N2 C18 1.4474(14) . ?
C1 C2 1.3902(17) . ?
C1 C4 1.5053(17) . ?
C2 C3 1.3952(16) . ?
C3 C5 1.5039(16) . ?
C6 C11 1.4022(17) . ?
C6 C7 1.4106(17) . ?
C7 C8 1.3916(18) . ?
C7 C12 1.5288(19) . ?
C8 C9 1.388(2) . ?
C9 C10 1.377(2) . ?
C10 C11 1.4005(19) . ?
C11 C15 1.517(2) . ?
C12 C13 1.525(2) . ?
C12 C14 1.530(2) . ?
C15 C16 1.532(2) . ?
C15 C17 1.536(2) . ?
C18 C19 1.4051(16) . ?
C18 C23 1.4067(16) . ?
C19 C20 1.3939(17) . ?
C19 C24 1.5219(18) . ?
C20 C21 1.3822(19) . ?
C21 C22 1.3851(19) . ?
C22 C23 1.3935(17) . ?
C23 C27 1.5192(17) . ?
C24 C26 1.522(2) . ?
C24 C25 1.523(2) . ?
C27 C29 1.5337(18) . ?
C27 C28 1.5366(19) . ?
C30 C31 1.3832(16) . ?
C30 C35 1.3856(16) . ?
C31 C32 1.3833(17) . ?
C32 C33 1.3747(18) . ?
C33 C34 1.3750(18) . ?
C34 C35 1.3811(17) . ?
C36 C37 1.3867(16) . ?
C36 C41 1.3869(16) . ?
C37 C38 1.3839(17) . ?
C38 C39 1.379(2) . ?
C39 C40 1.3781(19) . ?
C40 C41 1.3835(17) . ?
C42 C47 1.3826(16) . ?
C42 C43 1.3828(15) . ?
C43 C44 1.3846(16) . ?
C44 C45 1.3797(18) . ?
C45 C46 1.3754(18) . ?
C46 C47 1.3862(17) . ?

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 95.35(4) . . ?
N2 Ga1 Al2 136.28(3) . . ?
N1 Ga1 Al2 128.27(3) . . ?
C30 Al2 C36 111.51(5) . . ?
C30 Al2 C42 113.44(5) . . ?
C36 Al2 C42 109.19(5) . . ?
C30 Al2 Ga1 105.99(4) . . ?
C36 Al2 Ga1 113.86(3) . . ?
C42 Al2 Ga1 102.59(3) . . ?
C1 N1 C6 119.90(10) . . ?
C1 N1 Ga1 124.38(8) . . ?
C6 N1 Ga1 115.47(7) . . ?
C3 N2 C18 119.05(9) . . ?
C3 N2 Ga1 124.49(8) . . ?
C18 N2 Ga1 115.83(7) . . ?
N1 C1 C2 123.15(11) . . ?
N1 C1 C4 120.04(11) . . ?
C2 C1 C4 116.80(11) . . ?
C1 C2 C3 127.76(11) . . ?
N2 C3 C2 123.24(11) . . ?
N2 C3 C5 120.24(11) . . ?
C2 C3 C5 116.51(10) . . ?
C11 C6 C7 121.90(11) . . ?
C11 C6 N1 120.46(11) . . ?
C7 C6 N1 117.59(10) . . ?
C8 C7 C6 118.01(12) . . ?
C8 C7 C12 120.08(12) . . ?
C6 C7 C12 121.83(11) . . ?
C9 C8 C7 120.91(13) . . ?
C10 C9 C8 120.11(13) . . ?
C9 C10 C11 121.53(13) . . ?
C10 C11 C6 117.45(13) . . ?
C10 C11 C15 119.64(12) . . ?
C6 C11 C15 122.89(12) . . ?
C13 C12 C7 113.82(14) . . ?
C13 C12 C14 108.60(12) . . ?
C7 C12 C14 111.32(12) . . ?
C11 C15 C16 111.64(13) . . ?
C11 C15 C17 110.82(13) . . ?
C16 C15 C17 110.02(13) . . ?
C19 C18 C23 122.18(11) . . ?
C19 C18 N2 117.71(10) . . ?
C23 C18 N2 120.10(10) . . ?
C20 C19 C18 117.99(11) . . ?
C20 C19 C24 119.68(11) . . ?
C18 C19 C24 122.25(11) . . ?
C21 C20 C19 120.82(12) . . ?
C20 C21 C22 120.26(12) . . ?
C21 C22 C23 121.45(12) . . ?
C22 C23 C18 117.29(11) . . ?
C22 C23 C27 119.53(11) . . ?
C18 C23 C27 123.15(10) . . ?
C19 C24 C26 112.95(12) . . ?
C19 C24 C25 110.68(12) . . ?
C26 C24 C25 110.89(12) . . ?
C23 C27 C29 112.45(11) . . ?
C23 C27 C28 110.34(11) . . ?
C29 C27 C28 109.70(11) . . ?
C31 C30 C35 114.28(10) . . ?
C31 C30 Al2 125.69(9) . . ?
C35 C30 Al2 119.98(8) . . ?
F1 C31 C30 119.77(10) . . ?
F1 C31 C32 116.71(10) . . ?
C30 C31 C32 123.52(11) . . ?
F2 C32 C33 119.21(11) . . ?
F2 C32 C31 121.40(11) . . ?
C33 C32 C31 119.34(11) . . ?
F3 C33 C32 119.92(11) . . ?
F3 C33 C34 120.11(11) . . ?
C32 C33 C34 119.92(11) . . ?
F4 C34 C33 119.51(11) . . ?
F4 C34 C35 121.99(11) . . ?
C33 C34 C35 118.47(11) . . ?
F5 C35 C34 116.97(11) . . ?
F5 C35 C30 118.57(10) . . ?
C34 C35 C30 124.45(11) . . ?
C37 C36 C41 113.99(10) . . ?
C37 C36 Al2 126.32(9) . . ?
C41 C36 Al2 119.68(8) . . ?
F6 C37 C38 115.45(11) . . ?
F6 C37 C36 120.53(10) . . ?
C38 C37 C36 124.02(11) . . ?
F7 C38 C39 119.73(11) . . ?
F7 C38 C37 121.21(12) . . ?
C39 C38 C37 119.06(12) . . ?
F8 C39 C40 120.21(12) . . ?
F8 C39 C38 120.04(12) . . ?
C40 C39 C38 119.74(11) . . ?
F9 C40 C39 119.70(11) . . ?
F9 C40 C41 121.54(12) . . ?
C39 C40 C41 118.76(12) . . ?
F10 C41 C40 116.79(11) . . ?
F10 C41 C36 118.84(10) . . ?
C40 C41 C36 124.36(11) . . ?
C47 C42 C43 114.01(10) . . ?
C47 C42 Al2 126.57(8) . . ?
C43 C42 Al2 119.41(8) . . ?
F11 C43 C42 118.77(10) . . ?
F11 C43 C44 116.66(10) . . ?
C42 C43 C44 124.56(11) . . ?
F12 C44 C45 119.73(10) . . ?
F12 C44 C43 121.73(11) . . ?
C45 C44 C43 118.54(11) . . ?
F13 C45 C46 120.28(11) . . ?
F13 C45 C44 119.96(11) . . ?
C46 C45 C44 119.76(11) . . ?
F14 C46 C45 119.68(11) . . ?
F14 C46 C47 121.25(11) . . ?
C45 C46 C47 119.07(11) . . ?
F15 C47 C42 119.94(10) . . ?
F15 C47 C46 116.01(10) . . ?
C42 C47 C46 124.05(11) . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.284
_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_mm_003_tw5
_database_code_depnum_ccdc_archive 'CCDC 1477156'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H14 F20 Ga2 O2'
_chemical_formula_weight         1021.93

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'
O O 0.0106 0.0060 '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'

_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                   7.4230(5)
_cell_length_b                   11.1300(8)
_cell_length_c                   11.2132(8)
_cell_angle_alpha                104.138(4)
_cell_angle_beta                 106.229(4)
_cell_angle_gamma                93.986(4)
_cell_volume                     853.06(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    7785
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      30.48

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.728
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            4685
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         30.654
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4685
_reflns_number_gt                4060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Twinning: 
 Refined as a 2-component twin against HKLF5 data.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.5554P] 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         4685
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.12794(5) 0.47539(3) 0.61609(3) 0.01064(9) Uani 1 1 d . . . . .
F1 F 0.2826(3) 0.51134(18) 0.90949(18) 0.0200(4) Uani 1 1 d . . . . .
F2 F 0.4965(3) 0.7064(2) 1.10282(19) 0.0285(5) Uani 1 1 d . . . . .
F3 F 0.6417(3) 0.91120(19) 1.0500(2) 0.0272(5) Uani 1 1 d . . . . .
F4 F 0.5713(3) 0.92043(18) 0.8016(2) 0.0232(4) Uani 1 1 d . . . . .
F5 F 0.3533(3) 0.72648(18) 0.60645(19) 0.0198(4) Uani 1 1 d . . . . .
F6 F -0.1720(3) 0.28482(19) 0.6701(2) 0.0204(4) Uani 1 1 d . . . . .
F7 F -0.1521(3) 0.04609(19) 0.6833(2) 0.0216(4) Uani 1 1 d . . . . .
F8 F 0.1555(3) -0.06117(18) 0.65792(19) 0.0209(4) Uani 1 1 d . . . . .
F9 F 0.4437(3) 0.06762(19) 0.6123(2) 0.0263(5) Uani 1 1 d . . . . .
F10 F 0.4229(3) 0.30423(19) 0.5954(2) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.1182(3) 0.4787(2) 0.4447(2) 0.0122(4) Uani 1 1 d . . . . .
C1 C 0.3083(4) 0.6121(3) 0.7509(3) 0.0123(6) Uani 1 1 d . . . . .
C2 C 0.3537(5) 0.6113(3) 0.8794(3) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.4625(5) 0.7096(3) 0.9799(3) 0.0191(7) Uani 1 1 d . . . . .
C4 C 0.5349(5) 0.8143(3) 0.9532(3) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.4981(5) 0.8195(3) 0.8268(3) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.3861(4) 0.7184(3) 0.7288(3) 0.0133(6) Uani 1 1 d . . . . .
C7 C 0.1235(4) 0.3017(3) 0.6290(3) 0.0129(6) Uani 1 1 d . . . . .
C8 C -0.0182(4) 0.2329(3) 0.6529(3) 0.0133(6) Uani 1 1 d . . . . .
C9 C -0.0111(5) 0.1114(3) 0.6622(3) 0.0150(6) Uani 1 1 d . . . . .
C10 C 0.1464(5) 0.0558(3) 0.6488(3) 0.0142(6) Uani 1 1 d . . . . .
C11 C 0.2925(5) 0.1205(3) 0.6245(3) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.2771(4) 0.2413(3) 0.6164(3) 0.0162(6) Uani 1 1 d . . . . .
C13 C 0.2547(4) 0.4501(3) 0.3749(3) 0.0139(6) Uani 1 1 d . . . . .
H13A H 0.3549 0.4106 0.4236 0.017 Uiso 1 1 calc R U . . .
H13B H 0.3155 0.5286 0.3670 0.017 Uiso 1 1 calc R U . . .
C14 C 0.1598(4) 0.3635(3) 0.2433(3) 0.0130(6) Uani 1 1 d . . . . .
C15 C 0.0823(5) 0.2409(3) 0.2309(3) 0.0167(6) Uani 1 1 d . . . . .
H15 H 0.0966 0.2126 0.3059 0.020 Uiso 1 1 calc R U . . .
C16 C -0.0145(5) 0.1611(3) 0.1110(3) 0.0218(7) Uani 1 1 d . . . . .
H16 H -0.0666 0.0782 0.1035 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0357(5) 0.2025(4) 0.0012(3) 0.0233(8) Uani 1 1 d . . . . .
H17 H -0.1048 0.1484 -0.0814 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0435(5) 0.3221(3) 0.0118(3) 0.0219(7) Uani 1 1 d . . . . .
H18 H 0.0315 0.3492 -0.0637 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1406(5) 0.4032(3) 0.1326(3) 0.0160(6) Uani 1 1 d . . . . .
H19 H 0.1939 0.4857 0.1395 0.019 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 O1 1.913(2) . ?
Ga1 O1 1.915(2) 2_566 ?
Ga1 C1 1.963(3) . ?
Ga1 C7 1.972(3) . ?
Ga1 Ga1 2.9603(7) 2_566 ?
F1 C2 1.354(4) . ?
F2 C3 1.340(4) . ?
F3 C4 1.341(4) . ?
F4 C5 1.339(4) . ?
F5 C6 1.351(3) . ?
F6 C8 1.354(4) . ?
F7 C9 1.341(4) . ?
F8 C10 1.335(4) . ?
F9 C11 1.328(3) . ?
F10 C12 1.355(4) . ?
O1 C13 1.451(4) . ?
O1 Ga1 1.915(2) 2_566 ?
C1 C6 1.386(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.373(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.386(4) . ?
C7 C8 1.382(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.385(5) . ?
C9 C10 1.387(4) . ?
C10 C11 1.386(5) . ?
C11 C12 1.380(4) . ?
C13 C14 1.494(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.402(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.391(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O1 78.69(10) . 2_566 ?
O1 Ga1 C1 113.40(12) . . ?
O1 Ga1 C1 112.86(11) 2_566 . ?
O1 Ga1 C7 109.85(11) . . ?
O1 Ga1 C7 114.09(11) 2_566 . ?
C1 Ga1 C7 120.48(13) . . ?
O1 Ga1 Ga1 39.37(6) . 2_566 ?
O1 Ga1 Ga1 39.32(6) 2_566 2_566 ?
C1 Ga1 Ga1 120.53(9) . 2_566 ?
C7 Ga1 Ga1 118.92(9) . 2_566 ?
C13 O1 Ga1 130.42(18) . . ?
C13 O1 Ga1 128.23(18) . 2_566 ?
Ga1 O1 Ga1 101.31(10) . 2_566 ?
C6 C1 C2 115.4(3) . . ?
C6 C1 Ga1 124.2(2) . . ?
C2 C1 Ga1 120.1(2) . . ?
F1 C2 C3 117.4(3) . . ?
F1 C2 C1 119.2(3) . . ?
C3 C2 C1 123.4(3) . . ?
F2 C3 C2 121.1(3) . . ?
F2 C3 C4 119.8(3) . . ?
C2 C3 C4 119.1(3) . . ?
F3 C4 C3 120.0(3) . . ?
F3 C4 C5 119.7(3) . . ?
C3 C4 C5 120.2(3) . . ?
F4 C5 C4 119.9(3) . . ?
F4 C5 C6 121.7(3) . . ?
C4 C5 C6 118.5(3) . . ?
F5 C6 C5 116.9(3) . . ?
F5 C6 C1 119.7(3) . . ?
C5 C6 C1 123.4(3) . . ?
C8 C7 C12 115.3(3) . . ?
C8 C7 Ga1 126.2(2) . . ?
C12 C7 Ga1 118.5(2) . . ?
F6 C8 C7 119.9(3) . . ?
F6 C8 C9 117.0(3) . . ?
C7 C8 C9 123.1(3) . . ?
F7 C9 C8 121.9(3) . . ?
F7 C9 C10 119.2(3) . . ?
C8 C9 C10 119.0(3) . . ?
F8 C10 C11 120.1(3) . . ?
F8 C10 C9 119.6(3) . . ?
C11 C10 C9 120.3(3) . . ?
F9 C11 C12 121.6(3) . . ?
F9 C11 C10 120.4(3) . . ?
C12 C11 C10 118.0(3) . . ?
F10 C12 C11 117.3(3) . . ?
F10 C12 C7 118.4(3) . . ?
C11 C12 C7 124.3(3) . . ?
O1 C13 C14 110.7(2) . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 C13 121.4(3) . . ?
C15 C14 C13 119.5(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 119.7(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C14 C19 C18 120.0(3) . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_mm_004m
_database_code_depnum_ccdc_archive 'CCDC 1477157'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 F15 Ga2 N2'
_chemical_formula_weight         1058.26

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'
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'

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

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

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

_cell_length_a                   12.1241(9)
_cell_length_b                   21.6245(16)
_cell_length_c                   17.4652(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.146(3)
_cell_angle_gamma                90
_cell_volume                     4459.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9247
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      32.87

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            126920
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         33.210
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16118
_reflns_number_gt                13479
_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 D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_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)+(0.0328P)²+1.9736P] 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         16118
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.13712(2) 0.14126(2) 0.24294(2) 0.01260(3) Uani 1 1 d . . . . .
Ga2 Ga 0.17853(2) 0.03464(2) 0.29402(2) 0.01335(3) Uani 1 1 d . . . . .
F1 F -0.00699(7) -0.01392(4) 0.15544(4) 0.02942(17) Uani 1 1 d . . . . .
F2 F -0.21264(7) -0.06591(5) 0.14722(5) 0.0404(2) Uani 1 1 d . . . . .
F3 F -0.29024(7) -0.08044(4) 0.27989(5) 0.03181(18) Uani 1 1 d . . . . .
F4 F -0.16071(7) -0.04694(5) 0.42027(5) 0.0362(2) Uani 1 1 d . . . . .
F5 F 0.04825(7) -0.00118(5) 0.43070(4) 0.0355(2) Uani 1 1 d . . . . .
F6 F 0.27307(7) 0.15856(3) 0.39390(5) 0.02633(16) Uani 1 1 d . . . . .
F7 F 0.41028(8) 0.17047(4) 0.53693(5) 0.0358(2) Uani 1 1 d . . . . .
F8 F 0.48081(7) 0.06922(4) 0.62674(4) 0.03044(17) Uani 1 1 d . . . . .
F9 F 0.41373(7) -0.04536(4) 0.57111(4) 0.02760(16) Uani 1 1 d . . . . .
F10 F 0.27994(7) -0.05871(3) 0.42646(4) 0.02496(15) Uani 1 1 d . . . . .
F11 F 0.41070(6) 0.06078(3) 0.25430(5) 0.02433(15) Uani 1 1 d . . . . .
F12 F 0.53407(7) 0.00005(4) 0.16800(6) 0.03358(18) Uani 1 1 d . . . . .
F13 F 0.46140(8) -0.11049(4) 0.10134(5) 0.0358(2) Uani 1 1 d . . . . .
F14 F 0.26852(8) -0.16197(4) 0.12683(5) 0.03342(19) Uani 1 1 d . . . . .
F15 F 0.14665(7) -0.10360(3) 0.21351(5) 0.02668(16) Uani 1 1 d . . . . .
N1 N 0.21136(8) 0.20208(4) 0.19190(5) 0.01449(16) Uani 1 1 d . . . . .
N2 N 0.00968(8) 0.19225(4) 0.24971(5) 0.01599(17) Uani 1 1 d . . . . .
C1 C 0.17483(10) 0.26039(5) 0.17752(6) 0.01717(19) Uani 1 1 d . . . . .
C2 C 0.08336(10) 0.28487(5) 0.20354(7) 0.0195(2) Uani 1 1 d . . . . .
H2 H 0.0743 0.3285 0.1995 0.023 Uiso 1 1 calc R U . . .
C3 C 0.00384(10) 0.25319(5) 0.23476(7) 0.0188(2) Uani 1 1 d . . . . .
C4 C 0.23126(11) 0.30256(6) 0.12938(8) 0.0242(2) Uani 1 1 d . . . . .
H4A H 0.2546 0.2786 0.0881 0.036 Uiso 1 1 calc R U . . .
H4B H 0.2980 0.3217 0.1635 0.036 Uiso 1 1 calc R U . . .
H4C H 0.1779 0.3349 0.1052 0.036 Uiso 1 1 calc R U . . .
C5 C -0.09391(11) 0.29043(6) 0.25024(9) 0.0275(3) Uani 1 1 d . . . . .
H5A H -0.1099 0.3250 0.2131 0.041 Uiso 1 1 calc R U . . .
H5B H -0.0743 0.3065 0.3041 0.041 Uiso 1 1 calc R U . . .
H5C H -0.1611 0.2640 0.2436 0.041 Uiso 1 1 calc R U . . .
C6 C 0.30106(9) 0.17949(5) 0.15705(6) 0.01610(19) Uani 1 1 d . . . . .
C7 C 0.41421(10) 0.19575(5) 0.18986(7) 0.0185(2) Uani 1 1 d . . . . .
C8 C 0.49683(10) 0.17201(6) 0.15420(8) 0.0235(2) Uani 1 1 d . . . . .
H8 H 0.5740 0.1824 0.1749 0.028 Uiso 1 1 calc R U . . .
C9 C 0.46900(12) 0.13357(6) 0.08909(8) 0.0261(2) Uani 1 1 d . . . . .
H9 H 0.5268 0.1181 0.0656 0.031 Uiso 1 1 calc R U . . .
C10 C 0.35736(11) 0.11778(6) 0.05827(7) 0.0248(2) Uani 1 1 d . . . . .
H10 H 0.3391 0.0912 0.0138 0.030 Uiso 1 1 calc R U . . .
C11 C 0.27103(10) 0.14029(5) 0.09152(7) 0.0193(2) Uani 1 1 d . . . . .
C12 C 0.44924(10) 0.23560(6) 0.26288(7) 0.0215(2) Uani 1 1 d . . . . .
H12 H 0.3793 0.2544 0.2743 0.026 Uiso 1 1 calc R U . . .
C13 C 0.52905(12) 0.28835(7) 0.25198(10) 0.0339(3) Uani 1 1 d . . . . .
H13A H 0.6014 0.2710 0.2461 0.051 Uiso 1 1 calc R U . . .
H13B H 0.5422 0.3156 0.2980 0.051 Uiso 1 1 calc R U . . .
H13C H 0.4946 0.3121 0.2048 0.051 Uiso 1 1 calc R U . . .
C14 C 0.50544(12) 0.19568(7) 0.33364(8) 0.0301(3) Uani 1 1 d . . . . .
H14A H 0.4552 0.1612 0.3390 0.045 Uiso 1 1 calc R U . . .
H14B H 0.5196 0.2209 0.3815 0.045 Uiso 1 1 calc R U . . .
H14C H 0.5774 0.1794 0.3256 0.045 Uiso 1 1 calc R U . . .
C15 C 0.14871(11) 0.12464(6) 0.05417(7) 0.0252(2) Uani 1 1 d . . . . .
H15 H 0.1034 0.1330 0.0943 0.030 Uiso 1 1 calc R U . . .
C16 C 0.10312(15) 0.16667(8) -0.01575(11) 0.0477(5) Uani 1 1 d . . . . .
H16A H 0.1473 0.1606 -0.0557 0.072 Uiso 1 1 calc R U . . .
H16B H 0.1092 0.2099 0.0016 0.072 Uiso 1 1 calc R U . . .
H16C H 0.0235 0.1566 -0.0382 0.072 Uiso 1 1 calc R U . . .
C17 C 0.13103(14) 0.05699(7) 0.03080(8) 0.0325(3) Uani 1 1 d . . . . .
H17A H 0.0499 0.0488 0.0122 0.049 Uiso 1 1 calc R U . . .
H17B H 0.1619 0.0308 0.0764 0.049 Uiso 1 1 calc R U . . .
H17C H 0.1699 0.0478 -0.0113 0.049 Uiso 1 1 calc R U . . .
C18 C -0.08780(10) 0.16004(5) 0.26500(7) 0.0184(2) Uani 1 1 d . . . . .
C19 C -0.10464(11) 0.15611(6) 0.34164(7) 0.0228(2) Uani 1 1 d . . . . .
C20 C -0.19470(12) 0.11954(7) 0.35339(9) 0.0294(3) Uani 1 1 d . . . . .
H20 H -0.2073 0.1155 0.4049 0.035 Uiso 1 1 calc R U . . .
C21 C -0.26532(11) 0.08937(7) 0.29207(9) 0.0306(3) Uani 1 1 d . . . . .
H21 H -0.3253 0.0645 0.3016 0.037 Uiso 1 1 calc R U . . .
C22 C -0.24919(11) 0.09520(6) 0.21650(9) 0.0277(3) Uani 1 1 d . . . . .
H22 H -0.2990 0.0744 0.1745 0.033 Uiso 1 1 calc R U . . .
C23 C -0.16131(10) 0.13096(6) 0.20084(7) 0.0220(2) Uani 1 1 d . . . . .
C24 C -0.03253(13) 0.19115(7) 0.41026(8) 0.0299(3) Uani 1 1 d . . . . .
H24 H 0.0231 0.2169 0.3899 0.036 Uiso 1 1 calc R U . . .
C25 C -0.10612(17) 0.23469(9) 0.44763(10) 0.0461(4) Uani 1 1 d . . . . .
H25A H -0.1496 0.2622 0.4072 0.069 Uiso 1 1 calc R U . . .
H25B H -0.0573 0.2595 0.4888 0.069 Uiso 1 1 calc R U . . .
H25C H -0.1583 0.2101 0.4707 0.069 Uiso 1 1 calc R U . . .
C26 C 0.03382(15) 0.14712(9) 0.47263(9) 0.0413(4) Uani 1 1 d . . . . .
H26A H 0.0799 0.1193 0.4484 0.062 Uiso 1 1 calc R U . . .
H26B H -0.0192 0.1227 0.4951 0.062 Uiso 1 1 calc R U . . .
H26C H 0.0833 0.1711 0.5143 0.062 Uiso 1 1 calc R U . . .
C27 C -0.14984(11) 0.14069(8) 0.11667(8) 0.0314(3) Uani 1 1 d . . . . .
H27 H -0.0675 0.1459 0.1180 0.038 Uiso 1 1 calc R U . . .
C28 C -0.21074(18) 0.19935(8) 0.08095(9) 0.0457(4) Uani 1 1 d . . . . .
H28A H -0.2016 0.2043 0.0269 0.069 Uiso 1 1 calc R U . . .
H28B H -0.1782 0.2352 0.1123 0.069 Uiso 1 1 calc R U . . .
H28C H -0.2915 0.1962 0.0807 0.069 Uiso 1 1 calc R U . . .
C29 C -0.19345(16) 0.08634(8) 0.06213(9) 0.0445(4) Uani 1 1 d . . . . .
H29A H -0.2763 0.0848 0.0519 0.067 Uiso 1 1 calc R U . . .
H29B H -0.1619 0.0477 0.0871 0.067 Uiso 1 1 calc R U . . .
H29C H -0.1701 0.0917 0.0124 0.067 Uiso 1 1 calc R U . . .
C30 C 0.02946(9) -0.00575(5) 0.29345(6) 0.01629(19) Uani 1 1 d . . . . .
C31 C -0.04125(10) -0.02333(6) 0.22312(7) 0.0192(2) Uani 1 1 d . . . . .
C32 C -0.14649(11) -0.04983(6) 0.21703(7) 0.0228(2) Uani 1 1 d . . . . .
C33 C -0.18586(10) -0.05806(6) 0.28423(7) 0.0213(2) Uani 1 1 d . . . . .
C34 C -0.11947(10) -0.04114(6) 0.35583(7) 0.0220(2) Uani 1 1 d . . . . .
C35 C -0.01323(10) -0.01626(6) 0.35914(7) 0.0205(2) Uani 1 1 d . . . . .
C36 C 0.27296(9) 0.04885(5) 0.40325(6) 0.01535(19) Uani 1 1 d . . . . .
C37 C 0.30808(10) 0.10581(5) 0.43524(7) 0.0186(2) Uani 1 1 d . . . . .
C38 C 0.37781(10) 0.11387(6) 0.50914(7) 0.0218(2) Uani 1 1 d . . . . .
C39 C 0.41364(10) 0.06264(6) 0.55477(7) 0.0209(2) Uani 1 1 d . . . . .
C40 C 0.37982(10) 0.00452(5) 0.52637(7) 0.0189(2) Uani 1 1 d . . . . .
C41 C 0.31107(10) -0.00085(5) 0.45187(6) 0.01698(19) Uani 1 1 d . . . . .
C42 C 0.27023(9) -0.01663(5) 0.23472(6) 0.01564(19) Uani 1 1 d . . . . .
C43 C 0.37130(10) 0.00600(5) 0.22207(7) 0.0181(2) Uani 1 1 d . . . . .
C44 C 0.43683(10) -0.02419(6) 0.17844(7) 0.0224(2) Uani 1 1 d . . . . .
C45 C 0.40069(11) -0.08057(6) 0.14500(7) 0.0245(2) Uani 1 1 d . . . . .
C46 C 0.30230(11) -0.10630(6) 0.15743(7) 0.0226(2) Uani 1 1 d . . . . .
C47 C 0.24019(10) -0.07449(5) 0.20205(7) 0.0187(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 1.9233(9) . ?
Ga1 N2 1.9236(9) . ?
Ga1 Ga2 2.4819(2) . ?
Ga2 C30 2.0053(11) . ?
Ga2 C36 2.0127(11) . ?
Ga2 C42 2.0154(11) . ?
F1 C31 1.3544(13) . ?
F2 C32 1.3438(14) . ?
F3 C33 1.3408(13) . ?
F4 C34 1.3373(14) . ?
F5 C35 1.3417(13) . ?
F6 C37 1.3650(13) . ?
F7 C38 1.3425(14) . ?
F8 C39 1.3407(13) . ?
F9 C40 1.3406(13) . ?
F10 C41 1.3523(13) . ?
F11 C43 1.3512(13) . ?
F12 C44 1.3400(15) . ?
F13 C45 1.3405(14) . ?
F14 C46 1.3427(14) . ?
F15 C47 1.3512(14) . ?
N1 C1 1.3412(14) . ?
N1 C6 1.4467(14) . ?
N2 C3 1.3422(15) . ?
N2 C18 1.4480(15) . ?
C1 C2 1.3950(16) . ?
C1 C4 1.5060(16) . ?
C2 C3 1.3911(17) . ?
C3 C5 1.5074(16) . ?
C6 C11 1.4040(16) . ?
C6 C7 1.4058(15) . ?
C7 C8 1.3923(17) . ?
C7 C12 1.5177(17) . ?
C8 C9 1.3867(19) . ?
C9 C10 1.3809(19) . ?
C10 C11 1.3952(17) . ?
C11 C15 1.5164(17) . ?
C12 C14 1.5342(19) . ?
C12 C13 1.5354(18) . ?
C15 C17 1.5206(19) . ?
C15 C16 1.522(2) . ?
C18 C19 1.4018(17) . ?
C18 C23 1.4110(17) . ?
C19 C20 1.4006(19) . ?
C19 C24 1.5160(19) . ?
C20 C21 1.374(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.3931(18) . ?
C23 C27 1.5225(19) . ?
C24 C26 1.530(2) . ?
C24 C25 1.541(2) . ?
C27 C28 1.528(2) . ?
C27 C29 1.529(2) . ?
C30 C35 1.3805(16) . ?
C30 C31 1.3818(15) . ?
C31 C32 1.3807(17) . ?
C32 C33 1.3755(18) . ?
C33 C34 1.3738(17) . ?
C34 C35 1.3850(16) . ?
C36 C37 1.3792(15) . ?
C36 C41 1.3825(15) . ?
C37 C38 1.3836(16) . ?
C38 C39 1.3761(17) . ?
C39 C40 1.3788(17) . ?
C40 C41 1.3813(15) . ?
C42 C43 1.3831(16) . ?
C42 C47 1.3890(15) . ?
C43 C44 1.3833(17) . ?
C44 C45 1.3796(19) . ?
C45 C46 1.3775(19) . ?
C46 C47 1.3837(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 95.95(4) . . ?
N1 Ga1 Ga2 136.39(3) . . ?
N2 Ga1 Ga2 127.59(3) . . ?
C30 Ga2 C36 112.89(4) . . ?
C30 Ga2 C42 111.08(4) . . ?
C36 Ga2 C42 108.04(4) . . ?
C30 Ga2 Ga1 107.12(3) . . ?
C36 Ga2 Ga1 102.94(3) . . ?
C42 Ga2 Ga1 114.61(3) . . ?
C1 N1 C6 119.11(9) . . ?
C1 N1 Ga1 124.08(8) . . ?
C6 N1 Ga1 116.10(7) . . ?
C3 N2 C18 119.93(9) . . ?
C3 N2 Ga1 123.94(8) . . ?
C18 N2 Ga1 115.87(7) . . ?
N1 C1 C2 123.29(10) . . ?
N1 C1 C4 120.09(10) . . ?
C2 C1 C4 116.61(10) . . ?
C3 C2 C1 127.88(10) . . ?
N2 C3 C2 123.31(10) . . ?
N2 C3 C5 119.90(11) . . ?
C2 C3 C5 116.77(10) . . ?
C11 C6 C7 122.10(10) . . ?
C11 C6 N1 117.79(10) . . ?
C7 C6 N1 120.09(10) . . ?
C8 C7 C6 117.39(11) . . ?
C8 C7 C12 119.53(11) . . ?
C6 C7 C12 123.04(10) . . ?
C9 C8 C7 121.47(12) . . ?
C10 C9 C8 120.14(12) . . ?
C9 C10 C11 120.87(12) . . ?
C10 C11 C6 118.03(11) . . ?
C10 C11 C15 119.73(11) . . ?
C6 C11 C15 122.17(11) . . ?
C7 C12 C14 110.21(10) . . ?
C7 C12 C13 112.42(11) . . ?
C14 C12 C13 109.94(11) . . ?
C11 C15 C17 113.24(12) . . ?
C11 C15 C16 110.67(12) . . ?
C17 C15 C16 110.84(11) . . ?
C19 C18 C23 121.90(11) . . ?
C19 C18 N2 120.50(11) . . ?
C23 C18 N2 117.55(10) . . ?
C20 C19 C18 117.51(12) . . ?
C20 C19 C24 119.67(12) . . ?
C18 C19 C24 122.79(12) . . ?
C21 C20 C19 121.47(13) . . ?
C20 C21 C22 120.14(13) . . ?
C21 C22 C23 121.21(13) . . ?
C22 C23 C18 117.69(12) . . ?
C22 C23 C27 120.54(12) . . ?
C18 C23 C27 121.69(11) . . ?
C19 C24 C26 111.54(13) . . ?
C19 C24 C25 110.79(12) . . ?
C26 C24 C25 109.88(13) . . ?
C23 C27 C28 111.55(12) . . ?
C23 C27 C29 113.62(13) . . ?
C28 C27 C29 108.50(12) . . ?
C35 C30 C31 114.80(10) . . ?
C35 C30 Ga2 125.13(8) . . ?
C31 C30 Ga2 120.03(8) . . ?
F1 C31 C32 117.17(10) . . ?
F1 C31 C30 118.89(10) . . ?
C32 C31 C30 123.94(11) . . ?
F2 C32 C33 119.30(11) . . ?
F2 C32 C31 121.84(11) . . ?
C33 C32 C31 118.82(11) . . ?
F3 C33 C34 119.84(11) . . ?
F3 C33 C32 120.31(11) . . ?
C34 C33 C32 119.80(11) . . ?
F4 C34 C33 119.16(11) . . ?
F4 C34 C35 121.57(11) . . ?
C33 C34 C35 119.23(11) . . ?
F5 C35 C30 120.02(10) . . ?
F5 C35 C34 116.59(10) . . ?
C30 C35 C34 123.38(11) . . ?
C37 C36 C41 114.60(10) . . ?
C37 C36 Ga2 125.24(8) . . ?
C41 C36 Ga2 120.13(8) . . ?
F6 C37 C36 120.11(10) . . ?
F6 C37 C38 116.02(10) . . ?
C36 C37 C38 123.86(11) . . ?
F7 C38 C39 119.78(11) . . ?
F7 C38 C37 121.25(11) . . ?
C39 C38 C37 118.97(11) . . ?
F8 C39 C38 120.13(11) . . ?
F8 C39 C40 120.10(11) . . ?
C38 C39 C40 119.77(10) . . ?
F9 C40 C39 119.80(10) . . ?
F9 C40 C41 121.38(11) . . ?
C39 C40 C41 118.82(10) . . ?
F10 C41 C40 116.78(10) . . ?
F10 C41 C36 119.24(10) . . ?
C40 C41 C36 123.98(10) . . ?
C43 C42 C47 114.34(10) . . ?
C43 C42 Ga2 119.99(8) . . ?
C47 C42 Ga2 125.66(9) . . ?
F11 C43 C42 119.06(10) . . ?
F11 C43 C44 116.77(10) . . ?
C42 C43 C44 124.17(11) . . ?
F12 C44 C45 119.51(11) . . ?
F12 C44 C43 121.57(12) . . ?
C45 C44 C43 118.91(11) . . ?
F13 C45 C46 120.13(12) . . ?
F13 C45 C44 120.31(12) . . ?
C46 C45 C44 119.55(11) . . ?
F14 C46 C45 119.75(11) . . ?
F14 C46 C47 120.94(12) . . ?
C45 C46 C47 119.32(11) . . ?
F15 C47 C46 115.74(10) . . ?
F15 C47 C42 120.62(10) . . ?
C46 C47 C42 123.63(11) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.063

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

data_cg_003m
_database_code_depnum_ccdc_archive 'CCDC 1477158'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H47 B F15 Ga N2 O'
_chemical_formula_sum            'C54 H47 B F15 Ga N2 O'
_chemical_formula_weight         1105.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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                   12.2876(8)
_cell_length_b                   20.8316(13)
_cell_length_c                   20.7404(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.336(3)
_cell_angle_gamma                90
_cell_volume                     5067.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-RAY tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            113502
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         28.821
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13086
_reflns_number_gt                8178
_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 D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_molecular_graphics    'BRUKER AXS Inc. 2008 Vers. 2008/4'
_computing_publication_material  'BRUKER AXS Inc. 2013 Vers. 2013/4'


_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)+(0.0519P)²+8.2358P] 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         13086
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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 0.29546(3) 0.60415(2) 0.19151(2) 0.01803(9) Uani 1 1 d . . . . .
N1 N 0.4121(2) 0.58661(12) 0.14742(12) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.3688(2) 0.68138(12) 0.23997(12) 0.0198(5) Uani 1 1 d . . . . .
B1 B 0.2306(3) 0.52938(17) 0.35968(16) 0.0205(7) Uani 1 1 d . . . . .
O1 O 0.24274(19) 0.56034(10) 0.30608(10) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.4628(3) 0.63697(15) 0.12839(14) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.4609(3) 0.69840(15) 0.15347(15) 0.0227(7) Uani 1 1 d . . . . .
H2 H 0.4858 0.7315 0.1297 0.027 Uiso 1 1 d R U . . .
C3 C 0.4270(3) 0.71839(14) 0.20933(14) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.5239(3) 0.62759(16) 0.07574(16) 0.0282(7) Uani 1 1 d . . . . .
H4A H 0.4693 0.6316 0.0306 0.042 Uiso 1 1 d R U . . .
H4B H 0.5586 0.5848 0.0809 0.042 Uiso 1 1 d R U . . .
H4C H 0.5835 0.6603 0.0816 0.042 Uiso 1 1 d R U . . .
C5 C 0.4604(3) 0.78633(15) 0.23340(16) 0.0263(7) Uani 1 1 d . . . . .
H5A H 0.4054 0.8166 0.2052 0.039 Uiso 1 1 d R U . . .
H5B H 0.5367 0.7957 0.2300 0.039 Uiso 1 1 d R U . . .
H5C H 0.4608 0.7906 0.2805 0.039 Uiso 1 1 d R U . . .
C6 C 0.4418(3) 0.52194(14) 0.13203(15) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.3696(3) 0.48882(15) 0.07703(14) 0.0218(6) Uani 1 1 d . . . . .
C8 C 0.3955(3) 0.42536(15) 0.06608(16) 0.0253(7) Uani 1 1 d . . . . .
H8 H 0.3460 0.4019 0.0298 0.030 Uiso 1 1 d R U . . .
C9 C 0.4921(3) 0.39621(16) 0.10720(16) 0.0276(7) Uani 1 1 d . . . . .
H9 H 0.5085 0.3528 0.0994 0.033 Uiso 1 1 d R U . . .
C10 C 0.5650(3) 0.43014(16) 0.15964(16) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.6322 0.4099 0.1869 0.032 Uiso 1 1 d R U . . .
C11 C 0.5424(3) 0.49361(15) 0.17366(15) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.2651(3) 0.52040(16) 0.02880(15) 0.0250(7) Uani 1 1 d . . . . .
H12 H 0.2641 0.5663 0.0427 0.030 Uiso 1 1 d R U . . .
C13 C 0.2730(3) 0.51938(19) -0.04375(17) 0.0366(9) Uani 1 1 d . . . . .
H13A H 0.2696 0.4749 -0.0596 0.055 Uiso 1 1 d R U . . .
H13B H 0.3451 0.5388 -0.0446 0.055 Uiso 1 1 d R U . . .
H13C H 0.2092 0.5437 -0.0733 0.055 Uiso 1 1 d R U . . .
C14 C 0.1550(3) 0.4898(2) 0.03133(18) 0.0364(9) Uani 1 1 d . . . . .
H14A H 0.1536 0.4447 0.0176 0.055 Uiso 1 1 d R U . . .
H14B H 0.0904 0.5126 0.0006 0.055 Uiso 1 1 d R U . . .
H14C H 0.1497 0.4923 0.0775 0.055 Uiso 1 1 d R U . . .
C15 C 0.6261(3) 0.52894(16) 0.23192(15) 0.0270(7) Uani 1 1 d . . . . .
H15 H 0.5910 0.5707 0.2389 0.032 Uiso 1 1 d R U . . .
C16 C 0.7377(4) 0.5431(3) 0.21606(19) 0.0519(12) Uani 1 1 d . . . . .
H16A H 0.7733 0.5026 0.2092 0.078 Uiso 1 1 d R U . . .
H16B H 0.7894 0.5666 0.2539 0.078 Uiso 1 1 d R U . . .
H16C H 0.7217 0.5692 0.1750 0.078 Uiso 1 1 d R U . . .
C17 C 0.6530(3) 0.49030(18) 0.29751(16) 0.0354(8) Uani 1 1 d . . . . .
H17A H 0.6900 0.4499 0.2920 0.053 Uiso 1 1 d R U . . .
H17B H 0.5820 0.4811 0.3082 0.053 Uiso 1 1 d R U . . .
H17C H 0.7041 0.5152 0.3343 0.053 Uiso 1 1 d R U . . .
C18 C 0.3585(3) 0.70145(15) 0.30511(15) 0.0234(7) Uani 1 1 d . . . . .
C19 C 0.4449(3) 0.68290(15) 0.36426(15) 0.0248(7) Uani 1 1 d . . . . .
C20 C 0.4359(3) 0.70404(17) 0.42617(16) 0.0321(8) Uani 1 1 d . . . . .
H20 H 0.4931 0.6921 0.4664 0.039 Uiso 1 1 d R U . . .
C21 C 0.3467(4) 0.74158(17) 0.43082(17) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.3440 0.7564 0.4736 0.042 Uiso 1 1 d R U . . .
C22 C 0.2607(3) 0.75786(17) 0.37293(18) 0.0321(8) Uani 1 1 d . . . . .
H22 H 0.1980 0.7828 0.3765 0.038 Uiso 1 1 d R U . . .
C23 C 0.2650(3) 0.73800(15) 0.30907(16) 0.0258(7) Uani 1 1 d . . . . .
C24 C 0.5443(3) 0.64083(16) 0.36132(15) 0.0281(7) Uani 1 1 d . . . . .
H24 H 0.5155 0.6108 0.3224 0.034 Uiso 1 1 d R U . . .
C25 C 0.6419(3) 0.6788(2) 0.34904(18) 0.0381(9) Uani 1 1 d . . . . .
H25A H 0.6164 0.6987 0.3042 0.057 Uiso 1 1 d R U . . .
H25B H 0.7059 0.6498 0.3514 0.057 Uiso 1 1 d R U . . .
H25C H 0.6664 0.7122 0.3835 0.057 Uiso 1 1 d R U . . .
C26 C 0.5908(3) 0.59987(17) 0.42492(16) 0.0349(8) Uani 1 1 d . . . . .
H26A H 0.6432 0.5675 0.4170 0.052 Uiso 1 1 d R U . . .
H26B H 0.5274 0.5785 0.4358 0.052 Uiso 1 1 d R U . . .
H26C H 0.6315 0.6274 0.4627 0.052 Uiso 1 1 d R U . . .
C27 C 0.1666(3) 0.75687(16) 0.24742(17) 0.0294(7) Uani 1 1 d . . . . .
H27 H 0.1767 0.7335 0.2074 0.035 Uiso 1 1 d R U . . .
C28 C 0.1660(3) 0.82890(17) 0.23280(19) 0.0340(8) Uani 1 1 d . . . . .
H28A H 0.1003 0.8393 0.1939 0.051 Uiso 1 1 d R U . . .
H28B H 0.2364 0.8406 0.2227 0.051 Uiso 1 1 d R U . . .
H28C H 0.1609 0.8530 0.2724 0.051 Uiso 1 1 d R U . . .
C29 C 0.0525(4) 0.73639(19) 0.2561(2) 0.0417(9) Uani 1 1 d . . . . .
H29A H 0.0360 0.7626 0.2913 0.062 Uiso 1 1 d R U . . .
H29B H 0.0563 0.6911 0.2692 0.062 Uiso 1 1 d R U . . .
H29C H -0.0079 0.7424 0.2133 0.062 Uiso 1 1 d R U . . .
C30 C 0.2593(3) 0.45569(15) 0.37621(14) 0.0212(6) Uani 1 1 d . . . . .
F31 F 0.06794(17) 0.43558(9) 0.37098(10) 0.0334(5) Uani 1 1 d . . . . .
C31 C 0.1743(3) 0.41342(16) 0.38063(15) 0.0242(7) Uani 1 1 d . . . . .
F32 F 0.10882(19) 0.30929(10) 0.39567(12) 0.0405(5) Uani 1 1 d . . . . .
C32 C 0.1934(3) 0.34867(16) 0.39241(16) 0.0269(7) Uani 1 1 d . . . . .
F33 F 0.32110(19) 0.26194(9) 0.41440(11) 0.0387(5) Uani 1 1 d . . . . .
C33 C 0.3008(3) 0.32469(15) 0.40146(16) 0.0273(7) Uani 1 1 d . . . . .
F34 F 0.49389(17) 0.34133(9) 0.40891(9) 0.0299(4) Uani 1 1 d . . . . .
C34 C 0.3887(3) 0.36469(15) 0.39875(14) 0.0229(7) Uani 1 1 d . . . . .
F35 F 0.45397(16) 0.46702(9) 0.38425(9) 0.0291(4) Uani 1 1 d . . . . .
C35 C 0.3658(3) 0.42918(15) 0.38626(14) 0.0224(7) Uani 1 1 d . . . . .
C40 C 0.1836(3) 0.56958(15) 0.41049(15) 0.0224(6) Uani 1 1 d . . . . .
F41 F 0.35702(17) 0.55572(10) 0.49619(9) 0.0359(5) Uani 1 1 d . . . . .
C41 C 0.2502(3) 0.57917(16) 0.47652(15) 0.0241(7) Uani 1 1 d . . . . .
C42 C 0.2119(3) 0.61295(16) 0.52301(15) 0.0269(7) Uani 1 1 d . . . . .
F42 F 0.2798(2) 0.62197(11) 0.58642(9) 0.0420(6) Uani 1 1 d . . . . .
F43 F 0.0650(2) 0.66877(11) 0.54896(11) 0.0446(6) Uani 1 1 d . . . . .
C43 C 0.1034(3) 0.63691(17) 0.50409(17) 0.0319(8) Uani 1 1 d . . . . .
F44 F -0.0725(2) 0.65114(13) 0.42110(13) 0.0560(7) Uani 1 1 d . . . . .
C44 C 0.0336(3) 0.62801(18) 0.43920(19) 0.0347(8) Uani 1 1 d . . . . .
F45 F 0.00422(18) 0.58631(11) 0.33069(10) 0.0419(5) Uani 1 1 d . . . . .
C45 C 0.0753(3) 0.59494(17) 0.39368(16) 0.0295(7) Uani 1 1 d . . . . .
C50 C 0.1497(3) 0.63488(14) 0.12256(14) 0.0204(6) Uani 1 1 d . . . . .
F51 F 0.03778(17) 0.59846(9) 0.18984(9) 0.0293(4) Uani 1 1 d . . . . .
C51 C 0.0453(3) 0.62792(15) 0.13310(15) 0.0227(7) Uani 1 1 d . . . . .
F52 F -0.15573(17) 0.64192(10) 0.10377(10) 0.0348(5) Uani 1 1 d . . . . .
C52 C -0.0569(3) 0.64984(15) 0.08989(16) 0.0244(7) Uani 1 1 d . . . . .
F53 F -0.15324(17) 0.70377(10) -0.01103(10) 0.0368(5) Uani 1 1 d . . . . .
C53 C -0.0555(3) 0.68152(16) 0.03149(16) 0.0268(7) Uani 1 1 d . . . . .
F54 F 0.04963(18) 0.72130(10) -0.03798(9) 0.0343(5) Uani 1 1 d . . . . .
C54 C 0.0455(3) 0.69020(16) 0.01834(15) 0.0272(7) Uani 1 1 d . . . . .
F55 F 0.24161(17) 0.67993(10) 0.04664(9) 0.0311(4) Uani 1 1 d . . . . .
C55 C 0.1461(3) 0.66779(15) 0.06351(15) 0.0229(7) Uani 1 1 d . . . . .
C60 C 0.2902(3) 0.53231(14) 0.25525(14) 0.0201(6) Uani 1 1 d . . . . .
H60 H 0.3711 0.5205 0.2793 0.024 Uiso 1 1 d R U . . .
C61 C 0.2306(3) 0.47120(15) 0.22487(14) 0.0212(6) Uani 1 1 d . . . . .
C62 C 0.1143(3) 0.46130(16) 0.21255(15) 0.0261(7) Uani 1 1 d . . . . .
H62 H 0.0689 0.4937 0.2240 0.031 Uiso 1 1 d R U . . .
C63 C 0.0636(3) 0.40403(17) 0.18343(16) 0.0315(8) Uani 1 1 d . . . . .
H63 H -0.0159 0.3977 0.1754 0.038 Uiso 1 1 d R U . . .
C64 C 0.1284(3) 0.35645(17) 0.16607(16) 0.0333(8) Uani 1 1 d . . . . .
H64 H 0.0935 0.3177 0.1460 0.040 Uiso 1 1 d R U . . .
C65 C 0.2438(3) 0.36556(16) 0.17806(16) 0.0322(8) Uani 1 1 d . . . . .
H65 H 0.2883 0.3331 0.1659 0.039 Uiso 1 1 d R U . . .
C66 C 0.2955(3) 0.42214(15) 0.20796(15) 0.0245(7) Uani 1 1 d . . . . .
H66 H 0.3754 0.4275 0.2170 0.029 Uiso 1 1 d 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 1.951(3) . ?
Ga1 N2 1.967(3) . ?
Ga1 C60 2.010(3) . ?
Ga1 C50 2.034(3) . ?
N1 C1 1.338(4) . ?
N1 C6 1.456(4) . ?
N2 C3 1.335(4) . ?
N2 C18 1.455(4) . ?
B1 O1 1.332(4) . ?
B1 C40 1.583(5) . ?
B1 C30 1.589(5) . ?
O1 C60 1.470(4) . ?
C1 C2 1.384(4) . ?
C1 C4 1.511(4) . ?
C2 C3 1.406(4) . ?
C3 C5 1.516(4) . ?
C6 C7 1.401(4) . ?
C6 C11 1.409(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.522(4) . ?
C8 C9 1.379(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.399(4) . ?
C11 C15 1.523(4) . ?
C12 C14 1.510(5) . ?
C12 C13 1.536(4) . ?
C15 C17 1.530(4) . ?
C15 C16 1.531(5) . ?
C18 C23 1.402(5) . ?
C18 C19 1.416(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.519(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.384(5) . ?
C22 C23 1.404(5) . ?
C23 C27 1.526(5) . ?
C24 C25 1.520(5) . ?
C24 C26 1.532(5) . ?
C27 C29 1.526(5) . ?
C27 C28 1.530(5) . ?
C30 C35 1.378(5) . ?
C30 C31 1.390(5) . ?
F31 C31 1.343(4) . ?
C31 C32 1.378(5) . ?
F32 C32 1.341(4) . ?
C32 C33 1.371(5) . ?
F33 C33 1.343(4) . ?
C33 C34 1.379(5) . ?
F34 C34 1.338(4) . ?
C34 C35 1.381(4) . ?
F35 C35 1.351(4) . ?
C40 C45 1.377(5) . ?
C40 C41 1.385(4) . ?
F41 C41 1.345(4) . ?
C41 C42 1.385(4) . ?
C42 F42 1.344(4) . ?
C42 C43 1.367(5) . ?
F43 C43 1.338(4) . ?
C43 C44 1.376(5) . ?
F44 C44 1.334(4) . ?
C44 C45 1.384(5) . ?
F45 C45 1.350(4) . ?
C50 C51 1.372(5) . ?
C50 C55 1.392(4) . ?
F51 C51 1.354(3) . ?
C51 C52 1.385(4) . ?
F52 C52 1.339(4) . ?
C52 C53 1.384(5) . ?
F53 C53 1.343(4) . ?
C53 C54 1.360(5) . ?
F54 C54 1.350(4) . ?
C54 C55 1.390(4) . ?
F55 C55 1.345(4) . ?
C60 C61 1.510(4) . ?
C61 C62 1.390(5) . ?
C61 C66 1.404(4) . ?
C62 C63 1.397(5) . ?
C63 C64 1.385(5) . ?
C64 C65 1.378(5) . ?
C65 C66 1.394(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 95.97(10) . . ?
N1 Ga1 C60 109.93(12) . . ?
N2 Ga1 C60 111.85(11) . . ?
N1 Ga1 C50 110.21(11) . . ?
N2 Ga1 C50 105.96(11) . . ?
C60 Ga1 C50 120.18(13) . . ?
C1 N1 C6 119.5(3) . . ?
C1 N1 Ga1 117.6(2) . . ?
C6 N1 Ga1 122.91(19) . . ?
C3 N2 C18 118.9(2) . . ?
C3 N2 Ga1 117.25(19) . . ?
C18 N2 Ga1 123.8(2) . . ?
O1 B1 C40 117.0(3) . . ?
O1 B1 C30 125.1(3) . . ?
C40 B1 C30 117.9(3) . . ?
B1 O1 C60 125.0(2) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C4 119.1(3) . . ?
C2 C1 C4 117.3(3) . . ?
C1 C2 C3 128.7(3) . . ?
N2 C3 C2 123.6(3) . . ?
N2 C3 C5 120.9(3) . . ?
C2 C3 C5 115.5(3) . . ?
C7 C6 C11 121.4(3) . . ?
C7 C6 N1 119.6(3) . . ?
C11 C6 N1 119.0(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 121.9(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 119.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 117.4(3) . . ?
C10 C11 C15 119.5(3) . . ?
C6 C11 C15 123.1(3) . . ?
C14 C12 C7 112.6(3) . . ?
C14 C12 C13 110.3(3) . . ?
C7 C12 C13 110.5(3) . . ?
C11 C15 C17 111.5(3) . . ?
C11 C15 C16 111.0(3) . . ?
C17 C15 C16 108.8(3) . . ?
C23 C18 C19 120.9(3) . . ?
C23 C18 N2 120.7(3) . . ?
C19 C18 N2 118.4(3) . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C24 120.4(3) . . ?
C18 C19 C24 121.8(3) . . ?
C21 C20 C19 122.0(3) . . ?
C20 C21 C22 119.8(3) . . ?
C21 C22 C23 120.9(3) . . ?
C18 C23 C22 118.5(3) . . ?
C18 C23 C27 123.3(3) . . ?
C22 C23 C27 118.2(3) . . ?
C19 C24 C25 113.0(3) . . ?
C19 C24 C26 112.6(3) . . ?
C25 C24 C26 108.9(3) . . ?
C23 C27 C29 110.8(3) . . ?
C23 C27 C28 112.0(3) . . ?
C29 C27 C28 110.3(3) . . ?
C35 C30 C31 115.8(3) . . ?
C35 C30 B1 124.0(3) . . ?
C31 C30 B1 120.2(3) . . ?
F31 C31 C32 118.0(3) . . ?
F31 C31 C30 119.3(3) . . ?
C32 C31 C30 122.7(3) . . ?
F32 C32 C33 119.9(3) . . ?
F32 C32 C31 120.9(3) . . ?
C33 C32 C31 119.2(3) . . ?
F33 C33 C32 119.8(3) . . ?
F33 C33 C34 119.7(3) . . ?
C32 C33 C34 120.6(3) . . ?
F34 C34 C33 120.4(3) . . ?
F34 C34 C35 121.1(3) . . ?
C33 C34 C35 118.5(3) . . ?
F35 C35 C30 119.7(3) . . ?
F35 C35 C34 116.9(3) . . ?
C30 C35 C34 123.4(3) . . ?
C45 C40 C41 115.9(3) . . ?
C45 C40 B1 123.4(3) . . ?
C41 C40 B1 120.6(3) . . ?
F41 C41 C40 118.9(3) . . ?
F41 C41 C42 118.5(3) . . ?
C40 C41 C42 122.6(3) . . ?
F42 C42 C43 119.8(3) . . ?
F42 C42 C41 120.8(3) . . ?
C43 C42 C41 119.4(3) . . ?
F43 C43 C42 119.8(3) . . ?
F43 C43 C44 120.1(3) . . ?
C42 C43 C44 120.1(3) . . ?
F44 C44 C43 119.9(3) . . ?
F44 C44 C45 121.1(3) . . ?
C43 C44 C45 119.0(3) . . ?
F45 C45 C40 119.4(3) . . ?
F45 C45 C44 117.5(3) . . ?
C40 C45 C44 123.0(3) . . ?
C51 C50 C55 113.9(3) . . ?
C51 C50 Ga1 121.6(2) . . ?
C55 C50 Ga1 124.4(2) . . ?
F51 C51 C50 119.7(3) . . ?
F51 C51 C52 115.3(3) . . ?
C50 C51 C52 124.9(3) . . ?
F52 C52 C53 119.7(3) . . ?
F52 C52 C51 121.7(3) . . ?
C53 C52 C51 118.6(3) . . ?
F53 C53 C54 120.9(3) . . ?
F53 C53 C52 119.8(3) . . ?
C54 C53 C52 119.3(3) . . ?
F54 C54 C53 120.6(3) . . ?
F54 C54 C55 119.3(3) . . ?
C53 C54 C55 120.1(3) . . ?
F55 C55 C54 115.5(3) . . ?
F55 C55 C50 121.3(3) . . ?
C54 C55 C50 123.2(3) . . ?
O1 C60 C61 112.8(2) . . ?
O1 C60 Ga1 105.86(18) . . ?
C61 C60 Ga1 117.38(19) . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 C60 123.1(3) . . ?
C66 C61 C60 118.5(3) . . ?
C61 C62 C63 120.5(3) . . ?
C64 C63 C62 120.4(3) . . ?
C65 C64 C63 119.7(3) . . ?
C64 C65 C66 120.3(3) . . ?
C65 C66 C61 120.6(3) . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4

