# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_073_0m

_database_code_depnum_ccdc_archive 'CCDC 2237145'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mw_073_0m           
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Sb1             3.27 eA-3  
RESPONSE: residual absorption
;
# end Validation Reply Form
_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            'C62 H86 Cl4 F6 Ga2 N4 O6 S2 Sb2'
_chemical_formula_weight         1686.20

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.5361(13)
_cell_length_b                   15.2489(7)
_cell_length_c                   21.8879(11)
_cell_angle_alpha                90
_cell_angle_beta                 126.3345(10)
_cell_angle_gamma                90
_cell_volume                     7403.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      80.29

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    8.937
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.147
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
 Crystal faces:

     H       K       L      d(mm)

  -1.000   0.000   1.000   0.13100
   1.000   0.000  -1.000   0.17400
   1.000  -1.000   1.000   0.16000
   0.000  -1.000   1.000   0.19900
   1.000  -1.000   0.000   0.21800
  -1.000   1.000   0.000   0.12000
   0.000   1.000   0.000   0.13700
   1.000   1.000   0.000   0.11100
  -1.000  -1.000   0.000   0.21600
   1.000   0.000   0.000   0.14100
  -1.000   0.000   0.000   0.18600
   1.000   1.000   1.000   0.13100
   0.000  -1.000  -1.000   0.25600
   0.000   1.000   1.000   0.11700
   1.000  -1.000  -1.000   0.25000
  -1.000   0.000  -1.000   0.23500
   1.000   0.000   1.000   0.15600
   0.000   0.000  -1.000   0.23800
   0.000   0.000   1.000   0.15200

  19 Faces  +  34 Corners  =  51 Edges  +  2
;
_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            139400
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.517
_diffrn_reflns_theta_max         80.918
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8118
_reflns_number_gt                8113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The dichloromethane molecule is disordered over two positions. The bond lengths
 and angles of the alternate positions were restrained to be equal (SADI) and
 RIGU restraints were applied to the anisotropic displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+20.0383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8118
_refine_ls_number_parameters     435
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.51736(2) 0.43918(2) 0.47381(2) 0.03123(10) Uani 1 1 d . . . . .
Ga1 Ga 0.42208(2) 0.34608(2) 0.42186(2) 0.02084(11) Uani 1 1 d . . . . .
S1 S 0.33351(3) 0.27041(5) 0.24667(4) 0.02654(16) Uani 1 1 d . . . . .
F1 F 0.31867(14) 0.40548(17) 0.16368(14) 0.0552(6) Uani 1 1 d . . . . .
F2 F 0.38437(14) 0.3131(2) 0.18073(15) 0.0590(7) Uani 1 1 d . . . . .
F3 F 0.29043(15) 0.2827(2) 0.10461(13) 0.0689(9) Uani 1 1 d . . . . .
O1 O 0.38384(10) 0.32081(14) 0.31190(12) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.34799(12) 0.18077(16) 0.24614(14) 0.0370(5) Uani 1 1 d . . . . .
O3 O 0.27583(11) 0.28929(17) 0.22926(13) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.35085(11) 0.36308(16) 0.41656(14) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.43965(11) 0.22795(16) 0.46021(13) 0.0233(5) Uani 1 1 d . . . . .
C1 C 0.31523(14) 0.2925(2) 0.39798(16) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.33451(14) 0.2063(2) 0.40299(17) 0.0271(6) Uani 1 1 d . . . . .
H2 H 0.303644 0.163121 0.379666 0.032 Uiso 1 1 calc R U . . .
C3 C 0.39366(14) 0.17472(19) 0.43801(16) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.25080(16) 0.3061(2) 0.3684(2) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.230642 0.249144 0.356899 0.055 Uiso 1 1 calc R U . . .
H4B H 0.230296 0.341657 0.322121 0.055 Uiso 1 1 calc R U . . .
H4C H 0.249368 0.336418 0.406756 0.055 Uiso 1 1 calc R U . . .
C5 C 0.40339(16) 0.0772(2) 0.4476(2) 0.0330(7) Uani 1 1 d . . . . .
H5A H 0.396318 0.052052 0.401744 0.050 Uiso 1 1 calc R U . . .
H5B H 0.375287 0.051060 0.456004 0.050 Uiso 1 1 calc R U . . .
H5C H 0.444892 0.064930 0.491261 0.050 Uiso 1 1 calc R U . . .
C6 C 0.33498(14) 0.44842(19) 0.42971(18) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.31447(13) 0.5159(2) 0.37538(17) 0.0266(6) Uani 1 1 d . . . . .
C8 C 0.30621(16) 0.5993(2) 0.39360(19) 0.0322(7) Uani 1 1 d . . . . .
H8 H 0.292990 0.645521 0.357905 0.039 Uiso 1 1 calc R U . . .
C9 C 0.31687(16) 0.6162(2) 0.4626(2) 0.0343(7) Uani 1 1 d . . . . .
H9 H 0.311436 0.673656 0.474385 0.041 Uiso 1 1 calc R U . . .
C10 C 0.33549(18) 0.5490(2) 0.5145(2) 0.0347(7) Uani 1 1 d . . . . .
H10 H 0.341726 0.560673 0.561308 0.042 Uiso 1 1 calc R U . . .
C11 C 0.34532(15) 0.4645(2) 0.49970(19) 0.0299(6) Uani 1 1 d . . . . .
C12 C 0.29935(15) 0.5000(2) 0.29764(18) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.311526 0.438661 0.296301 0.037 Uiso 1 1 calc R U . . .
C13 C 0.23138(17) 0.5085(3) 0.2360(2) 0.0399(8) Uani 1 1 d . . . . .
H13A H 0.222316 0.494284 0.186510 0.060 Uiso 1 1 calc R U . . .
H13B H 0.218588 0.568711 0.235141 0.060 Uiso 1 1 calc R U . . .
H13C H 0.209770 0.467881 0.246771 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3339(2) 0.5625(3) 0.2812(2) 0.0460(10) Uani 1 1 d . . . . .
H14A H 0.323999 0.549192 0.231183 0.069 Uiso 1 1 calc R U . . .
H14B H 0.377335 0.555015 0.320006 0.069 Uiso 1 1 calc R U . . .
H14C H 0.322516 0.623122 0.281949 0.069 Uiso 1 1 calc R U . . .
C15 C 0.36728(19) 0.3944(2) 0.5603(2) 0.0387(8) Uani 1 1 d . . . . .
H15 H 0.376719 0.340220 0.543425 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3200(3) 0.3712(4) 0.5732(3) 0.0645(13) Uani 1 1 d . . . . .
H16A H 0.283325 0.350398 0.525527 0.097 Uiso 1 1 calc R U . . .
H16B H 0.310665 0.423341 0.590579 0.097 Uiso 1 1 calc R U . . .
H16C H 0.335756 0.325002 0.611613 0.097 Uiso 1 1 calc R U . . .
C17 C 0.4252(2) 0.4246(3) 0.6359(2) 0.0493(10) Uani 1 1 d . . . . .
H17A H 0.415739 0.472791 0.656829 0.074 Uiso 1 1 calc R U . . .
H17B H 0.454461 0.444785 0.627167 0.074 Uiso 1 1 calc R U . . .
H17C H 0.442419 0.375543 0.671762 0.074 Uiso 1 1 calc R U . . .
C18 C 0.50174(14) 0.19915(19) 0.50600(16) 0.0247(6) Uani 1 1 d . . . . .
C19 C 0.52841(16) 0.1707(2) 0.47141(18) 0.0296(6) Uani 1 1 d . . . . .
C20 C 0.59001(17) 0.1528(2) 0.5174(2) 0.0349(7) Uani 1 1 d . . . . .
H20 H 0.608735 0.133910 0.494563 0.042 Uiso 1 1 calc R U . . .
C21 C 0.62447(17) 0.1617(2) 0.5952(2) 0.0378(7) Uani 1 1 d . . . . .
H21 H 0.666443 0.149359 0.625590 0.045 Uiso 1 1 calc R U . . .
C22 C 0.59695(16) 0.1889(2) 0.62826(19) 0.0349(7) Uani 1 1 d . . . . .
H22 H 0.620557 0.193688 0.681916 0.042 Uiso 1 1 calc R U . . .
C23 C 0.53626(15) 0.2092(2) 0.58575(17) 0.0284(6) Uani 1 1 d . . . . .
C24 C 0.49273(18) 0.1602(3) 0.3858(2) 0.0384(8) Uani 1 1 d . . . . .
H24 H 0.449741 0.175421 0.362512 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5158(3) 0.2226(3) 0.3536(3) 0.0560(12) Uani 1 1 d . . . . .
H25A H 0.490829 0.216791 0.298327 0.084 Uiso 1 1 calc R U . . .
H25B H 0.557706 0.208077 0.374923 0.084 Uiso 1 1 calc R U . . .
H25C H 0.513694 0.283121 0.367075 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4947(2) 0.0654(3) 0.3644(2) 0.0500(11) Uani 1 1 d . . . . .
H26A H 0.470657 0.060284 0.309069 0.075 Uiso 1 1 calc R U . . .
H26B H 0.478118 0.026363 0.383407 0.075 Uiso 1 1 calc R U . . .
H26C H 0.536506 0.048815 0.386935 0.075 Uiso 1 1 calc R U . . .
C27 C 0.50748(16) 0.2427(2) 0.62317(17) 0.0310(6) Uani 1 1 d . . . . .
H27 H 0.478767 0.290499 0.590315 0.037 Uiso 1 1 calc R U . . .
C28 C 0.55371(19) 0.2821(3) 0.7017(2) 0.0432(8) Uani 1 1 d . . . . .
H28A H 0.532837 0.306561 0.721680 0.065 Uiso 1 1 calc R U . . .
H28B H 0.576208 0.328652 0.697645 0.065 Uiso 1 1 calc R U . . .
H28C H 0.581710 0.236231 0.735934 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4716(2) 0.1729(3) 0.6304(2) 0.0422(8) Uani 1 1 d . . . . .
H29A H 0.439210 0.150932 0.579890 0.063 Uiso 1 1 calc R U . . .
H29B H 0.454051 0.198419 0.654396 0.063 Uiso 1 1 calc R U . . .
H29C H 0.498315 0.124313 0.661548 0.063 Uiso 1 1 calc R U . . .
C30 C 0.33196(19) 0.3210(3) 0.16970(19) 0.0396(8) Uani 1 1 d . . . . .
Cl1_1 Cl 0.1243(3) 0.4386(5) 0.3237(7) 0.068(2) Uani 0.59(4) 1 d D . P A 1
Cl2_1 Cl 0.1819(4) 0.5404(15) 0.4617(3) 0.098(3) Uani 0.59(4) 1 d D . P A 1
C1_1 C 0.1768(8) 0.5210(12) 0.3799(8) 0.043(3) Uani 0.59(4) 1 d D . P A 1
H1A_1 H 0.216856 0.503530 0.394044 0.052 Uiso 0.59(4) 1 calc R U P A 1
H1AB_1 H 0.164801 0.575859 0.350026 0.052 Uiso 0.59(4) 1 calc R U P A 1
C1_2 C 0.1668(12) 0.5363(13) 0.3669(13) 0.045(5) Uani 0.41(4) 1 d D . P A 2
H1A_2 H 0.205572 0.522920 0.375428 0.054 Uiso 0.41(4) 1 calc R U P A 2
H1AB_2 H 0.145481 0.580666 0.326106 0.054 Uiso 0.41(4) 1 calc R U P A 2
Cl1_2 Cl 0.1233(5) 0.4409(8) 0.3379(9) 0.082(3) Uani 0.41(4) 1 d D . P A 2
Cl2_2 Cl 0.1811(6) 0.5793(13) 0.4493(11) 0.087(4) Uani 0.41(4) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Ga1 2.5800(4) . ?
Sb1 Sb1 2.6395(4) 5_666 ?
Ga1 N1 1.913(3) . ?
Ga1 N2 1.924(2) . ?
Ga1 O1 2.012(2) . ?
S1 O2 1.426(3) . ?
S1 O3 1.426(3) . ?
S1 O1 1.485(2) . ?
S1 C30 1.830(4) . ?
F1 C30 1.324(5) . ?
F2 C30 1.320(5) . ?
F3 C30 1.322(4) . ?
N1 C1 1.347(4) . ?
N1 C6 1.455(4) . ?
N2 C3 1.330(4) . ?
N2 C18 1.446(4) . ?
C1 C2 1.397(4) . ?
C1 C4 1.499(4) . ?
C2 C3 1.412(5) . ?
C3 C5 1.504(4) . ?
C6 C11 1.404(4) . ?
C6 C7 1.412(4) . ?
C7 C8 1.392(5) . ?
C7 C12 1.512(4) . ?
C8 C9 1.382(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.393(5) . ?
C11 C15 1.523(5) . ?
C12 C14 1.532(5) . ?
C12 C13 1.532(5) . ?
C15 C16 1.526(6) . ?
C15 C17 1.539(6) . ?
C18 C19 1.400(4) . ?
C18 C23 1.417(4) . ?
C19 C20 1.394(5) . ?
C19 C24 1.523(4) . ?
C20 C21 1.380(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.383(5) . ?
C23 C27 1.526(5) . ?
C24 C25 1.529(6) . ?
C24 C26 1.530(5) . ?
C27 C29 1.524(5) . ?
C27 C28 1.530(5) . ?
Cl1_1 C1_1 1.752(10) . ?
Cl2_1 C1_1 1.736(10) . ?
C1_2 Cl2_2 1.730(13) . ?
C1_2 Cl1_2 1.747(13) . ?

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
Ga1 Sb1 Sb1 92.444(13) . 5_666 ?
N1 Ga1 N2 97.88(11) . . ?
N1 Ga1 O1 99.34(10) . . ?
N2 Ga1 O1 99.25(9) . . ?
N1 Ga1 Sb1 133.68(8) . . ?
N2 Ga1 Sb1 113.31(8) . . ?
O1 Ga1 Sb1 107.90(6) . . ?
O2 S1 O3 117.64(16) . . ?
O2 S1 O1 113.45(14) . . ?
O3 S1 O1 114.18(14) . . ?
O2 S1 C30 104.51(17) . . ?
O3 S1 C30 104.72(17) . . ?
O1 S1 C30 99.58(15) . . ?
S1 O1 Ga1 141.10(14) . . ?
C1 N1 C6 121.6(3) . . ?
C1 N1 Ga1 116.6(2) . . ?
C6 N1 Ga1 121.8(2) . . ?
C3 N2 C18 123.1(2) . . ?
C3 N2 Ga1 118.2(2) . . ?
C18 N2 Ga1 118.37(19) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C4 118.9(3) . . ?
C2 C1 C4 117.5(3) . . ?
C1 C2 C3 128.8(3) . . ?
N2 C3 C2 122.2(3) . . ?
N2 C3 C5 120.0(3) . . ?
C2 C3 C5 117.8(3) . . ?
C11 C6 C7 120.9(3) . . ?
C11 C6 N1 118.8(3) . . ?
C7 C6 N1 120.1(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 119.1(3) . . ?
C6 C7 C12 122.5(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 121.5(3) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C15 118.6(3) . . ?
C6 C11 C15 123.2(3) . . ?
C7 C12 C14 111.7(3) . . ?
C7 C12 C13 110.9(3) . . ?
C14 C12 C13 110.2(3) . . ?
C11 C15 C16 112.4(4) . . ?
C11 C15 C17 110.5(3) . . ?
C16 C15 C17 109.0(3) . . ?
C19 C18 C23 121.0(3) . . ?
C19 C18 N2 120.2(3) . . ?
C23 C18 N2 118.4(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 119.3(3) . . ?
C18 C19 C24 122.4(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 119.0(3) . . ?
C23 C22 C21 122.2(3) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 121.2(3) . . ?
C18 C23 C27 121.0(3) . . ?
C19 C24 C25 111.1(4) . . ?
C19 C24 C26 111.3(3) . . ?
C25 C24 C26 110.3(3) . . ?
C29 C27 C23 113.4(3) . . ?
C29 C27 C28 108.5(3) . . ?
C23 C27 C28 112.5(3) . . ?
F2 C30 F3 108.1(3) . . ?
F2 C30 F1 108.4(3) . . ?
F3 C30 F1 108.1(3) . . ?
F2 C30 S1 111.5(3) . . ?
F3 C30 S1 109.8(3) . . ?
F1 C30 S1 110.8(3) . . ?
Cl2_1 C1_1 Cl1_1 112.0(8) . . ?
Cl2_2 C1_2 Cl1_2 112.2(10) . . ?

_refine_diff_density_max         3.275
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_155m

_database_code_depnum_ccdc_archive 'CCDC 2255817'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_mw_155m             
;
PROBLEM: Atom F5_7      (Anion/Solvent) ADP max/min Ratio        6.2 prolat
RESPONSE: Rotational disorder of the CF$_3$ group that cannot be modelled
more satisfactorally.
;
# end Validation Reply Form


_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            'C134 H118 B2 F48 Ga2 N4 Sb2'
_chemical_formula_weight         3100.88

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6688(15)
_cell_length_b                   18.938(2)
_cell_length_c                   26.072(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6077(17)
_cell_angle_gamma                90
_cell_volume                     6746.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             3112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.876
_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            188328
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         30.533
_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             20584
_reflns_number_gt                15459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The Sb atoms is disordered over two positions. The CF$_3$ groups show 
 rotational disorder -- in three cases pronounced enough to allow the
 refinement of two alternate positions. The bond lengths and angles of the
 CF$_3$ groups were restrained to be equal (SADI) and RIGU restraints applied
 to their displacement parameters. Due to their close proximity C7\_2 and C7\_6
 were refined with common displacement parameters (EADP).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+11.7869P] 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         20584
_refine_ls_number_parameters     972
_refine_ls_number_restraints     1329
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Sb1 Sb 0.44937(10) 0.44398(3) 0.51447(5) 0.0408(3) Uani 0.880(7) 1 d . . P A 5
Sb1' Sb 0.4852(12) 0.4429(3) 0.5288(4) 0.0585(17) Uani 0.120(7) 1 d . . P A 6
Ga1 Ga 0.55895(2) 0.36494(2) 0.46000(2) 0.02917(8) Uani 1 1 d . . . . .
N1 N 0.64814(15) 0.37475(11) 0.40770(8) 0.0227(4) Uani 1 1 d . . . . .
N2 N 0.56111(16) 0.26691(11) 0.46871(8) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.69116(18) 0.31839(14) 0.38567(9) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.67461(19) 0.24883(15) 0.40112(10) 0.0271(5) Uani 1 1 d . . . . .
H2 H 0.707457 0.213612 0.382186 0.033 Uiso 1 1 calc R U . . .
C3 C 0.61622(18) 0.22358(13) 0.44072(10) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.7605(2) 0.33148(17) 0.34323(11) 0.0352(6) Uani 1 1 d . . . . .
H4A H 0.786050 0.286323 0.331074 0.053 Uiso 1 1 calc R U . . .
H4B H 0.814789 0.361008 0.355951 0.053 Uiso 1 1 calc R U . . .
H4C H 0.725882 0.355691 0.314871 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6173(2) 0.14606(14) 0.45224(12) 0.0329(6) Uani 1 1 d . . . . .
H5A H 0.550068 0.129267 0.455914 0.049 Uiso 1 1 calc R U . . .
H5B H 0.654828 0.137575 0.484234 0.049 Uiso 1 1 calc R U . . .
H5C H 0.647800 0.120641 0.424108 0.049 Uiso 1 1 calc R U . . .
C6 C 0.67624(18) 0.44644(13) 0.39508(9) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.7587(2) 0.47492(16) 0.42069(10) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.7805(2) 0.54601(16) 0.41169(11) 0.0373(7) Uani 1 1 d . . . . .
H8 H 0.835644 0.567079 0.428576 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7225(2) 0.58573(16) 0.37852(12) 0.0404(7) Uani 1 1 d . . . . .
H9 H 0.737685 0.634071 0.373100 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6427(2) 0.55594(17) 0.35313(12) 0.0403(7) Uani 1 1 d . . . . .
H10 H 0.604120 0.584107 0.330214 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6176(2) 0.48513(16) 0.36044(11) 0.0320(6) Uani 1 1 d . . . . .
C12 C 0.8225(2) 0.43109(19) 0.45803(12) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.801199 0.380728 0.454835 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9308(3) 0.4342(2) 0.44672(16) 0.0518(9) Uani 1 1 d . . . . .
H13A H 0.940858 0.418285 0.411504 0.078 Uiso 1 1 calc R U . . .
H13B H 0.967203 0.403522 0.470730 0.078 Uiso 1 1 calc R U . . .
H13C H 0.954148 0.482905 0.450635 0.078 Uiso 1 1 calc R U . . .
C14 C 0.8064(3) 0.4544(3) 0.51323(14) 0.0715(14) Uani 1 1 d . . . . .
H14A H 0.822483 0.504581 0.516860 0.107 Uiso 1 1 calc R U . . .
H14B H 0.848642 0.426637 0.536596 0.107 Uiso 1 1 calc R U . . .
H14C H 0.737777 0.446814 0.521654 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5311(2) 0.45300(19) 0.33074(13) 0.0442(8) Uani 1 1 d . . . . .
H15 H 0.522213 0.403564 0.343264 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5530(3) 0.4496(2) 0.27358(14) 0.0584(10) Uani 1 1 d . . . . .
H16A H 0.498588 0.426285 0.255035 0.088 Uiso 1 1 calc R U . . .
H16B H 0.613302 0.422712 0.268838 0.088 Uiso 1 1 calc R U . . .
H16C H 0.560995 0.497552 0.260245 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4354(3) 0.4931(3) 0.3389(2) 0.0754(14) Uani 1 1 d . . . . .
H17A H 0.441084 0.541172 0.325367 0.113 Uiso 1 1 calc R U . . .
H17B H 0.422465 0.495183 0.375656 0.113 Uiso 1 1 calc R U . . .
H17C H 0.381367 0.468643 0.320903 0.113 Uiso 1 1 calc R U . . .
C18 C 0.5010(2) 0.24137(13) 0.50955(11) 0.0290(6) Uani 1 1 d . . . . .
C19 C 0.3993(2) 0.23791(15) 0.50017(13) 0.0373(7) Uani 1 1 d . . . . .
C20 C 0.3421(3) 0.21667(18) 0.54107(16) 0.0489(9) Uani 1 1 d . . . . .
H20 H 0.273254 0.212582 0.535985 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3832(3) 0.2017(2) 0.58805(15) 0.0538(10) Uani 1 1 d . . . . .
H21 H 0.342589 0.187114 0.615082 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4834(3) 0.2075(2) 0.59695(14) 0.0483(8) Uani 1 1 d . . . . .
H22 H 0.510492 0.197553 0.630109 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5449(2) 0.22786(16) 0.55757(11) 0.0350(6) Uani 1 1 d . . . . .
C24 C 0.3529(2) 0.25564(19) 0.44807(14) 0.0443(8) Uani 1 1 d . . . . .
H24 H 0.397337 0.290413 0.431678 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3483(4) 0.1927(2) 0.41353(18) 0.0761(14) Uani 1 1 d . . . . .
H25A H 0.320778 0.206562 0.379908 0.114 Uiso 1 1 calc R U . . .
H25B H 0.306662 0.156419 0.428551 0.114 Uiso 1 1 calc R U . . .
H25C H 0.414323 0.173727 0.409488 0.114 Uiso 1 1 calc R U . . .
C26 C 0.2529(3) 0.2921(3) 0.4519(2) 0.0857(17) Uani 1 1 d . . . . .
H26A H 0.232425 0.310398 0.418084 0.128 Uiso 1 1 calc R U . . .
H26B H 0.258068 0.331159 0.476423 0.128 Uiso 1 1 calc R U . . .
H26C H 0.204459 0.257908 0.463490 0.128 Uiso 1 1 calc R U . . .
C27 C 0.6538(2) 0.23828(18) 0.56845(12) 0.0409(7) Uani 1 1 d . . . . .
H27 H 0.686532 0.239750 0.534650 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7017(3) 0.1789(2) 0.60003(15) 0.0528(9) Uani 1 1 d . . . . .
H28A H 0.688187 0.133476 0.583304 0.079 Uiso 1 1 calc R U . . .
H28B H 0.675065 0.178643 0.634530 0.079 Uiso 1 1 calc R U . . .
H28C H 0.772590 0.186616 0.602469 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6725(4) 0.3093(2) 0.59487(18) 0.0700(13) Uani 1 1 d . . . . .
H29A H 0.642573 0.347154 0.574161 0.105 Uiso 1 1 calc R U . . .
H29B H 0.743145 0.317415 0.598511 0.105 Uiso 1 1 calc R U . . .
H29C H 0.643709 0.308828 0.628879 0.105 Uiso 1 1 calc R U . . .
B1 B 0.17857(19) 0.50550(14) 0.15996(10) 0.0205(5) Uani 1 1 d . . . . .
F1_1 F 0.1815(2) 0.57484(19) 0.35628(8) 0.0954(12) Uani 1 1 d D . . . .
F2_1 F 0.12476(19) 0.47103(12) 0.36442(7) 0.0582(6) Uani 1 1 d D . . . .
F3_1 F 0.03672(18) 0.55903(12) 0.38260(7) 0.0551(6) Uani 1 1 d D . . . .
F4_1 F -0.22239(16) 0.59043(15) 0.25387(9) 0.0693(7) Uani 1 1 d D . . . .
F5_1 F -0.21485(14) 0.49687(11) 0.20763(12) 0.0715(8) Uani 1 1 d D . . . .
F6_1 F -0.18625(13) 0.59719(12) 0.17519(8) 0.0493(5) Uani 1 1 d D . . . .
C1_1 C 0.10087(17) 0.52690(12) 0.20402(9) 0.0196(4) Uani 1 1 d . . . . .
C2_1 C 0.12894(18) 0.52684(13) 0.25602(9) 0.0239(5) Uani 1 1 d . . . . .
H2_1 H 0.195684 0.518584 0.265273 0.029 Uiso 1 1 calc R U . . .
C3_1 C 0.0629(2) 0.53838(14) 0.29458(9) 0.0272(5) Uani 1 1 d . . . . .
C4_1 C -0.0354(2) 0.55023(13) 0.28345(10) 0.0282(5) Uani 1 1 d . . . . .
H4_1 H -0.080525 0.558180 0.309908 0.034 Uiso 1 1 calc R U . . .
C5_1 C -0.06558(18) 0.55006(13) 0.23202(10) 0.0251(5) Uani 1 1 d . . . . .
C6_1 C 0.00091(17) 0.53859(12) 0.19323(9) 0.0215(4) Uani 1 1 d . . . . .
H6_1 H -0.022110 0.538685 0.158513 0.026 Uiso 1 1 calc R U . . .
C7_1 C 0.1009(2) 0.53627(17) 0.34914(11) 0.0380(6) Uani 1 1 d D . . . .
C8_1 C -0.1720(2) 0.55861(16) 0.21740(12) 0.0346(6) Uani 1 1 d D . . . .
F1_2 F 0.1016(6) 0.2364(5) 0.0711(3) 0.0584(19) Uani 0.69(4) 1 d D . P B 3
F2_2 F -0.0301(11) 0.2819(8) 0.0986(6) 0.042(2) Uani 0.69(4) 1 d D . P B 3
F3_2 F 0.0347(7) 0.1938(3) 0.1375(3) 0.0495(16) Uani 0.69(4) 1 d D . P B 3
C7_2 C 0.0561(9) 0.2543(5) 0.1139(4) 0.0344(8) Uani 0.69(4) 1 d D . P B 3
F4_2 F 0.2395(4) 0.2652(7) 0.2977(3) 0.098(4) Uani 0.559(15) 1 d D . P C 1
F5_2 F 0.3365(6) 0.2228(4) 0.2444(4) 0.066(2) Uani 0.559(15) 1 d D . P C 1
F6_2 F 0.3650(7) 0.3249(3) 0.2756(3) 0.073(3) Uani 0.559(15) 1 d D . P C 1
C1_2 C 0.18214(17) 0.41905(13) 0.16443(9) 0.0221(4) Uani 1 1 d . . . . .
C2_2 C 0.11937(18) 0.37359(13) 0.13711(10) 0.0246(5) Uani 1 1 d . . . . .
H2_2 H 0.077187 0.392398 0.110946 0.029 Uiso 1 1 calc R U . . .
C3_2 C 0.11698(19) 0.30110(14) 0.14725(10) 0.0265(5) Uani 1 1 d . . . . .
C4_2 C 0.1746(2) 0.27160(15) 0.18616(11) 0.0310(5) Uani 1 1 d . . . . .
H4_2 H 0.171896 0.222473 0.193358 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.23648(19) 0.31595(15) 0.21430(11) 0.0304(5) Uani 1 1 d . . . . .
C6_2 C 0.24103(18) 0.38763(14) 0.20303(11) 0.0272(5) Uani 1 1 d . . . . .
H6_2 H 0.285709 0.416421 0.222186 0.033 Uiso 1 1 calc R U . . .
C8_2 C 0.2973(3) 0.2866(2) 0.25863(16) 0.0503(8) Uani 1 1 d D . . . .
F1_3 F 0.07251(19) 0.74934(11) 0.09033(7) 0.0567(6) Uani 1 1 d D . . . .
F2_3 F -0.02617(16) 0.71844(12) 0.02815(12) 0.0712(7) Uani 1 1 d D . . . .
F3_3 F 0.11877(17) 0.75086(10) 0.01304(8) 0.0528(5) Uani 1 1 d D . . . .
F4_3 F 0.1343(8) 0.4245(5) -0.0357(3) 0.0637(18) Uani 0.77(3) 1 d D . P D 7
F5_3 F 0.1183(9) 0.5197(4) -0.0786(3) 0.078(2) Uani 0.77(3) 1 d D . P D 7
F6_3 F 0.2572(5) 0.4890(6) -0.0484(4) 0.0628(19) Uani 0.77(3) 1 d D . P D 7
C1_3 C 0.14830(16) 0.53678(13) 0.10356(9) 0.0209(4) Uani 1 1 d . . . . .
C2_3 C 0.11558(18) 0.60735(13) 0.09847(9) 0.0230(5) Uani 1 1 d . . . . .
H2_3 H 0.104526 0.634119 0.128569 0.028 Uiso 1 1 calc R U . . .
C3_3 C 0.09907(19) 0.63881(14) 0.05082(10) 0.0269(5) Uani 1 1 d . . . . .
C4_3 C 0.1130(2) 0.60113(16) 0.00568(10) 0.0295(5) Uani 1 1 d . . . . .
H4_3 H 0.101000 0.622300 -0.026918 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.14483(19) 0.53225(15) 0.00976(9) 0.0278(5) Uani 1 1 d . . . . .
C6_3 C 0.16316(18) 0.50074(14) 0.05753(9) 0.0244(5) Uani 1 1 d . . . . .
H6_3 H 0.186390 0.453470 0.058813 0.029 Uiso 1 1 calc R U . . .
C7_3 C 0.0655(2) 0.71356(17) 0.04620(11) 0.0365(6) Uani 1 1 d D . . . .
C8_3 C 0.1644(2) 0.49043(18) -0.03799(11) 0.0386(7) Uani 1 1 d D . . . .
F1_4 F 0.53159(15) 0.49401(18) 0.08204(8) 0.0751(9) Uani 1 1 d D . . . .
F2_4 F 0.56447(18) 0.43991(13) 0.15222(10) 0.0648(6) Uani 1 1 d D . . . .
F3_4 F 0.63059(13) 0.53930(14) 0.13782(10) 0.0637(6) Uani 1 1 d D . . . .
F4_4 F 0.32922(17) 0.72240(14) 0.25770(13) 0.0816(9) Uani 1 1 d D . . . .
F5_4 F 0.47415(18) 0.68648(12) 0.27791(8) 0.0588(6) Uani 1 1 d D . . . .
F6_4 F 0.4490(2) 0.74966(12) 0.21145(10) 0.0701(8) Uani 1 1 d D . . . .
C1_4 C 0.28800(17) 0.53920(14) 0.17222(9) 0.0236(5) Uani 1 1 d . . . . .
C2_4 C 0.37032(18) 0.50914(16) 0.15039(10) 0.0283(5) Uani 1 1 d . . . . .
H2_4 H 0.362998 0.467001 0.130886 0.034 Uiso 1 1 calc R U . . .
C3_4 C 0.46333(19) 0.53941(17) 0.15647(11) 0.0327(6) Uani 1 1 d . . . . .
C4_4 C 0.4773(2) 0.60028(17) 0.18513(11) 0.0343(6) Uani 1 1 d . . . . .
H4_4 H 0.540598 0.620443 0.189573 0.041 Uiso 1 1 calc R U . . .
C5_4 C 0.3968(2) 0.63109(16) 0.20714(11) 0.0324(6) Uani 1 1 d . . . . .
C6_4 C 0.30366(19) 0.60156(15) 0.20033(10) 0.0277(5) Uani 1 1 d . . . . .
H6_4 H 0.249373 0.624363 0.215148 0.033 Uiso 1 1 calc R U . . .
C7_4 C 0.5473(2) 0.5037(2) 0.13201(12) 0.0420(7) Uani 1 1 d D . . . .
C8_4 C 0.4112(2) 0.69715(19) 0.23871(14) 0.0447(7) Uani 1 1 d D . . . .
C1_5 C 0.0183(3) 0.3199(2) 0.29284(16) 0.0545(10) Uani 1 1 d . . . . .
H1_5 H 0.062704 0.340387 0.317227 0.065 Uiso 1 1 calc R U . . .
C2_5 C -0.0307(3) 0.36073(17) 0.25799(16) 0.0547(10) Uani 1 1 d . . . . .
H2_5 H -0.016649 0.409841 0.257181 0.066 Uiso 1 1 calc R U . . .
C3_5 C -0.0976(3) 0.33519(19) 0.22488(14) 0.0449(8) Uani 1 1 d . . . . .
H3_5 H -0.134018 0.365422 0.202414 0.054 Uiso 1 1 calc R U . . .
C4_5 C -0.1124(3) 0.2607(2) 0.22444(14) 0.0491(8) Uani 1 1 d . . . . .
H4_5 H -0.156651 0.239876 0.200107 0.059 Uiso 1 1 calc R U . . .
C5_5 C -0.0611(3) 0.21856(16) 0.26028(15) 0.0476(9) Uani 1 1 d . . . . .
H5_5 H -0.073332 0.169191 0.260865 0.057 Uiso 1 1 calc R U . . .
C6_5 C 0.0016(3) 0.24474(19) 0.29215(14) 0.0448(8) Uani 1 1 d . . . . .
H6_5 H 0.037102 0.214845 0.315270 0.054 Uiso 1 1 calc R U . . .
F4_6 F 0.2775(10) 0.3202(6) 0.3028(3) 0.094(4) Uani 0.441(15) 1 d D . P C 2
F5_6 F 0.3060(10) 0.2234(5) 0.2629(5) 0.067(3) Uani 0.441(15) 1 d D . P C 2
F6_6 F 0.3953(6) 0.3122(6) 0.2509(7) 0.106(5) Uani 0.441(15) 1 d D . P C 2
F1_6 F -0.026(2) 0.2885(18) 0.0962(13) 0.044(5) Uani 0.31(4) 1 d D . P B 4
F2_6 F 0.011(3) 0.1986(13) 0.1416(9) 0.093(7) Uani 0.31(4) 1 d D . P B 4
F3_6 F 0.0941(18) 0.2227(15) 0.0766(9) 0.068(5) Uani 0.31(4) 1 d D . P B 4
C7_6 C 0.049(2) 0.2523(11) 0.1159(9) 0.0344(8) Uani 0.31(4) 1 d D . P B 4
F4_7 F 0.115(3) 0.4326(16) -0.0389(13) 0.079(9) Uani 0.23(3) 1 d D . P D 8
F5_7 F 0.154(3) 0.5219(10) -0.0830(7) 0.078(8) Uani 0.23(3) 1 d D . P D 8
F6_7 F 0.2617(14) 0.470(2) -0.0370(11) 0.067(8) Uani 0.23(3) 1 d D . P D 8


_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
Sb1 Ga1 2.5729(6) . ?
Sb1 Sb1 2.6545(8) 3_666 ?
Sb1' Ga1 2.552(5) . ?
Sb1' Sb1' 2.671(9) 3_666 ?
Ga1 N1 1.8639(19) . ?
Ga1 N2 1.870(2) . ?
N1 C1 1.354(3) . ?
N1 C6 1.451(3) . ?
N2 C3 1.343(3) . ?
N2 C18 1.446(3) . ?
C1 C2 1.398(4) . ?
C1 C4 1.497(3) . ?
C2 C3 1.406(3) . ?
C3 C5 1.498(4) . ?
C6 C11 1.398(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.533(4) . ?
C8 C9 1.379(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.399(4) . ?
C11 C15 1.523(4) . ?
C12 C13 1.518(5) . ?
C12 C14 1.527(5) . ?
C15 C16 1.530(5) . ?
C15 C17 1.533(6) . ?
C18 C23 1.396(4) . ?
C18 C19 1.407(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.521(5) . ?
C20 C21 1.363(6) . ?
C21 C22 1.387(5) . ?
C22 C23 1.399(4) . ?
C23 C27 1.521(5) . ?
C24 C25 1.495(6) . ?
C24 C26 1.537(5) . ?
C27 C29 1.529(5) . ?
C27 C28 1.530(5) . ?
B1 C1_3 1.628(4) . ?
B1 C1_1 1.637(3) . ?
B1 C1_2 1.642(4) . ?
B1 C1_4 1.649(4) . ?
F1_1 C7_1 1.331(4) . ?
F2_1 C7_1 1.336(4) . ?
F3_1 C7_1 1.326(3) . ?
F4_1 C8_1 1.333(3) . ?
F5_1 C8_1 1.329(4) . ?
F6_1 C8_1 1.331(4) . ?
C1_1 C2_1 1.399(3) . ?
C1_1 C6_1 1.405(3) . ?
C2_1 C3_1 1.387(3) . ?
C3_1 C4_1 1.385(4) . ?
C3_1 C7_1 1.501(4) . ?
C4_1 C5_1 1.392(4) . ?
C5_1 C6_1 1.395(3) . ?
C5_1 C8_1 1.503(4) . ?
F1_2 C7_2 1.335(7) . ?
F2_2 C7_2 1.340(8) . ?
F3_2 C7_2 1.336(7) . ?
C7_2 C3_2 1.482(13) . ?
F4_2 C8_2 1.368(6) . ?
F5_2 C8_2 1.377(7) . ?
F6_2 C8_2 1.247(7) . ?
C1_2 C2_2 1.397(4) . ?
C1_2 C6_2 1.403(4) . ?
C2_2 C3_2 1.399(4) . ?
C3_2 C4_2 1.385(4) . ?
C3_2 C7_6 1.53(3) . ?
C4_2 C5_2 1.387(4) . ?
C5_2 C6_2 1.391(4) . ?
C5_2 C8_2 1.510(4) . ?
C8_2 F5_6 1.208(10) . ?
C8_2 F4_6 1.349(8) . ?
C8_2 F6_6 1.444(9) . ?
F1_3 C7_3 1.336(4) . ?
F2_3 C7_3 1.329(4) . ?
F3_3 C7_3 1.347(3) . ?
F4_3 C8_3 1.316(7) . ?
F5_3 C8_3 1.338(6) . ?
F6_3 C8_3 1.304(7) . ?
C1_3 C6_3 1.401(3) . ?
C1_3 C2_3 1.414(3) . ?
C2_3 C3_3 1.390(3) . ?
C3_3 C4_3 1.394(4) . ?
C3_3 C7_3 1.492(4) . ?
C4_3 C5_3 1.378(4) . ?
C5_3 C6_3 1.397(4) . ?
C5_3 C8_3 1.506(4) . ?
C8_3 F4_7 1.29(2) . ?
C8_3 F5_7 1.321(16) . ?
C8_3 F6_7 1.38(2) . ?
F1_4 C7_4 1.327(4) . ?
F2_4 C7_4 1.336(4) . ?
F3_4 C7_4 1.329(4) . ?
F4_4 C8_4 1.326(4) . ?
F5_4 C8_4 1.333(4) . ?
F6_4 C8_4 1.335(4) . ?
C1_4 C2_4 1.397(3) . ?
C1_4 C6_4 1.403(4) . ?
C2_4 C3_4 1.400(4) . ?
C3_4 C4_4 1.384(5) . ?
C3_4 C7_4 1.491(4) . ?
C4_4 C5_4 1.384(4) . ?
C5_4 C6_4 1.398(4) . ?
C5_4 C8_4 1.507(5) . ?
C1_5 C2_5 1.356(6) . ?
C1_5 C6_5 1.441(5) . ?
C2_5 C3_5 1.331(6) . ?
C3_5 C4_5 1.424(5) . ?
C4_5 C5_5 1.402(6) . ?
C5_5 C6_5 1.277(5) . ?
F1_6 C7_6 1.333(13) . ?
F2_6 C7_6 1.334(13) . ?
F3_6 C7_6 1.331(13) . ?

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
Ga1 Sb1 Sb1 89.53(3) . 3_666 ?
Ga1 Sb1' Sb1' 90.2(2) . 3_666 ?
N1 Ga1 N2 100.33(9) . . ?
N1 Ga1 Sb1' 137.4(2) . . ?
N2 Ga1 Sb1' 119.59(12) . . ?
N1 Ga1 Sb1 138.48(7) . . ?
N2 Ga1 Sb1 121.19(6) . . ?
C1 N1 C6 121.4(2) . . ?
C1 N1 Ga1 122.17(17) . . ?
C6 N1 Ga1 116.22(15) . . ?
C3 N2 C18 122.3(2) . . ?
C3 N2 Ga1 123.21(17) . . ?
C18 N2 Ga1 114.46(16) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 C4 118.3(2) . . ?
C2 C1 C4 118.7(2) . . ?
C1 C2 C3 129.2(2) . . ?
N2 C3 C2 122.0(2) . . ?
N2 C3 C5 119.5(2) . . ?
C2 C3 C5 118.5(2) . . ?
C11 C6 C7 123.0(2) . . ?
C11 C6 N1 119.1(2) . . ?
C7 C6 N1 117.8(2) . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C12 120.5(3) . . ?
C6 C7 C12 122.0(3) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
C6 C11 C10 116.9(3) . . ?
C6 C11 C15 122.8(3) . . ?
C10 C11 C15 120.3(3) . . ?
C13 C12 C14 109.8(3) . . ?
C13 C12 C7 113.3(3) . . ?
C14 C12 C7 110.4(3) . . ?
C11 C15 C16 110.0(3) . . ?
C11 C15 C17 112.7(3) . . ?
C16 C15 C17 110.3(3) . . ?
C23 C18 C19 123.0(2) . . ?
C23 C18 N2 118.9(2) . . ?
C19 C18 N2 117.8(3) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C24 121.1(3) . . ?
C18 C19 C24 122.0(3) . . ?
C21 C20 C19 121.4(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C23 120.7(3) . . ?
C18 C23 C22 117.2(3) . . ?
C18 C23 C27 122.4(2) . . ?
C22 C23 C27 120.3(3) . . ?
C25 C24 C19 111.8(3) . . ?
C25 C24 C26 112.0(4) . . ?
C19 C24 C26 113.0(3) . . ?
C23 C27 C29 110.4(3) . . ?
C23 C27 C28 114.0(3) . . ?
C29 C27 C28 109.9(3) . . ?
C1_3 B1 C1_1 112.97(19) . . ?
C1_3 B1 C1_2 115.7(2) . . ?
C1_1 B1 C1_2 102.45(18) . . ?
C1_3 B1 C1_4 103.92(18) . . ?
C1_1 B1 C1_4 111.8(2) . . ?
C1_2 B1 C1_4 110.3(2) . . ?
C2_1 C1_1 C6_1 115.7(2) . . ?
C2_1 C1_1 B1 120.9(2) . . ?
C6_1 C1_1 B1 123.0(2) . . ?
C3_1 C2_1 C1_1 122.4(2) . . ?
C4_1 C3_1 C2_1 121.4(2) . . ?
C4_1 C3_1 C7_1 120.7(2) . . ?
C2_1 C3_1 C7_1 117.9(3) . . ?
C3_1 C4_1 C5_1 117.4(2) . . ?
C4_1 C5_1 C6_1 121.1(2) . . ?
C4_1 C5_1 C8_1 120.2(2) . . ?
C6_1 C5_1 C8_1 118.6(2) . . ?
C5_1 C6_1 C1_1 121.9(2) . . ?
F3_1 C7_1 F1_1 106.8(3) . . ?
F3_1 C7_1 F2_1 105.4(2) . . ?
F1_1 C7_1 F2_1 105.8(3) . . ?
F3_1 C7_1 C3_1 113.4(3) . . ?
F1_1 C7_1 C3_1 112.4(2) . . ?
F2_1 C7_1 C3_1 112.5(2) . . ?
F5_1 C8_1 F6_1 105.7(3) . . ?
F5_1 C8_1 F4_1 107.5(3) . . ?
F6_1 C8_1 F4_1 106.0(2) . . ?
F5_1 C8_1 C5_1 111.8(2) . . ?
F6_1 C8_1 C5_1 112.8(2) . . ?
F4_1 C8_1 C5_1 112.5(3) . . ?
F1_2 C7_2 F3_2 106.3(6) . . ?
F1_2 C7_2 F2_2 106.1(7) . . ?
F3_2 C7_2 F2_2 105.7(7) . . ?
F1_2 C7_2 C3_2 112.0(8) . . ?
F3_2 C7_2 C3_2 111.7(9) . . ?
F2_2 C7_2 C3_2 114.6(11) . . ?
C2_2 C1_2 C6_2 115.9(2) . . ?
C2_2 C1_2 B1 124.2(2) . . ?
C6_2 C1_2 B1 119.3(2) . . ?
C1_2 C2_2 C3_2 121.7(2) . . ?
C4_2 C3_2 C2_2 121.2(3) . . ?
C4_2 C3_2 C7_2 119.2(5) . . ?
C2_2 C3_2 C7_2 119.5(5) . . ?
C4_2 C3_2 C7_6 118.1(9) . . ?
C2_2 C3_2 C7_6 120.6(9) . . ?
C3_2 C4_2 C5_2 118.0(3) . . ?
C4_2 C5_2 C6_2 120.6(3) . . ?
C4_2 C5_2 C8_2 119.8(3) . . ?
C6_2 C5_2 C8_2 119.6(3) . . ?
C5_2 C6_2 C1_2 122.5(3) . . ?
F5_6 C8_2 F4_6 114.1(6) . . ?
F6_2 C8_2 F4_2 110.3(6) . . ?
F6_2 C8_2 F5_2 108.3(5) . . ?
F4_2 C8_2 F5_2 100.2(5) . . ?
F5_6 C8_2 F6_6 104.8(6) . . ?
F4_6 C8_2 F6_6 99.8(6) . . ?
F5_6 C8_2 C5_2 119.1(7) . . ?
F6_2 C8_2 C5_2 116.4(4) . . ?
F4_6 C8_2 C5_2 111.2(4) . . ?
F4_2 C8_2 C5_2 111.2(3) . . ?
F5_2 C8_2 C5_2 109.0(5) . . ?
F6_6 C8_2 C5_2 105.2(6) . . ?
C6_3 C1_3 C2_3 115.7(2) . . ?
C6_3 C1_3 B1 123.9(2) . . ?
C2_3 C1_3 B1 120.0(2) . . ?
C3_3 C2_3 C1_3 122.1(2) . . ?
C2_3 C3_3 C4_3 120.8(3) . . ?
C2_3 C3_3 C7_3 121.4(2) . . ?
C4_3 C3_3 C7_3 117.8(2) . . ?
C5_3 C4_3 C3_3 118.0(2) . . ?
C4_3 C5_3 C6_3 121.4(2) . . ?
C4_3 C5_3 C8_3 119.8(3) . . ?
C6_3 C5_3 C8_3 118.7(3) . . ?
C5_3 C6_3 C1_3 121.9(2) . . ?
F2_3 C7_3 F1_3 108.3(3) . . ?
F2_3 C7_3 F3_3 104.9(2) . . ?
F1_3 C7_3 F3_3 105.0(3) . . ?
F2_3 C7_3 C3_3 112.3(3) . . ?
F1_3 C7_3 C3_3 113.4(2) . . ?
F3_3 C7_3 C3_3 112.2(3) . . ?
F6_3 C8_3 F4_3 107.3(6) . . ?
F4_7 C8_3 F5_7 108.9(16) . . ?
F6_3 C8_3 F5_3 106.5(4) . . ?
F4_3 C8_3 F5_3 106.7(5) . . ?
F4_7 C8_3 F6_7 105.5(16) . . ?
F5_7 C8_3 F6_7 102.9(11) . . ?
F4_7 C8_3 C5_3 110.8(16) . . ?
F6_3 C8_3 C5_3 112.3(5) . . ?
F4_3 C8_3 C5_3 113.4(5) . . ?
F5_7 C8_3 C5_3 118.7(9) . . ?
F5_3 C8_3 C5_3 110.2(5) . . ?
F6_7 C8_3 C5_3 109.0(12) . . ?
C2_4 C1_4 C6_4 116.3(2) . . ?
C2_4 C1_4 B1 120.0(2) . . ?
C6_4 C1_4 B1 123.4(2) . . ?
C1_4 C2_4 C3_4 121.8(3) . . ?
C4_4 C3_4 C2_4 120.9(3) . . ?
C4_4 C3_4 C7_4 120.9(3) . . ?
C2_4 C3_4 C7_4 118.2(3) . . ?
C5_4 C4_4 C3_4 118.4(2) . . ?
C4_4 C5_4 C6_4 120.7(3) . . ?
C4_4 C5_4 C8_4 118.9(3) . . ?
C6_4 C5_4 C8_4 120.4(3) . . ?
C5_4 C6_4 C1_4 121.9(3) . . ?
F1_4 C7_4 F3_4 107.2(3) . . ?
F1_4 C7_4 F2_4 106.5(3) . . ?
F3_4 C7_4 F2_4 105.9(3) . . ?
F1_4 C7_4 C3_4 112.2(2) . . ?
F3_4 C7_4 C3_4 112.8(3) . . ?
F2_4 C7_4 C3_4 111.8(2) . . ?
F4_4 C8_4 F5_4 107.6(3) . . ?
F4_4 C8_4 F6_4 105.9(3) . . ?
F5_4 C8_4 F6_4 105.6(2) . . ?
F4_4 C8_4 C5_4 113.9(2) . . ?
F5_4 C8_4 C5_4 111.4(3) . . ?
F6_4 C8_4 C5_4 112.0(3) . . ?
C2_5 C1_5 C6_5 118.7(4) . . ?
C3_5 C2_5 C1_5 123.0(3) . . ?
C2_5 C3_5 C4_5 117.4(3) . . ?
C5_5 C4_5 C3_5 119.3(4) . . ?
C6_5 C5_5 C4_5 121.8(3) . . ?
C5_5 C6_5 C1_5 119.6(3) . . ?
F3_6 C7_6 F1_6 106.8(14) . . ?
F3_6 C7_6 F2_6 105.1(14) . . ?
F1_6 C7_6 F2_6 105.9(14) . . ?
F3_6 C7_6 C3_2 112.6(18) . . ?
F1_6 C7_6 C3_2 110(2) . . ?
F2_6 C7_6 C3_2 115.6(19) . . ?

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_149_2m_sq
_database_code_depnum_ccdc_archive 'CCDC 2237155'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_mw_149_2m_sq        
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Bi1            -3.93 eA-3  
RESPONSE: Residual absorption
;
# end Validation Reply Form


_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            'C73 H102 Bi F3 Ga2 N8 O3 S'
_chemical_formula_weight         1577.10

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'
Bi Bi -4.1077 10.2566 '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'
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'
S S 0.1246 0.1234 '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                   12.8030(14)
_cell_length_b                   27.401(3)
_cell_length_c                   26.932(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.813(3)
_cell_angle_gamma                90
_cell_volume                     9360.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.32

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    2.515
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_absorpt_special_details   
;
 Crystal faces:

     H       K       L      d(mm)

   1.000   0.000   0.000   0.02100
   1.000   1.000  -1.000   0.02400
  -1.000  -1.000  -1.000   0.11400
   0.000   0.000  -1.000   0.01800
   0.000   0.000   1.000   0.04800
   0.000   1.000   1.000   0.03300
   0.000  -1.000  -1.000   0.01500
   0.000  -1.000   1.000   0.06700
   0.000   1.000  -1.000   0.01200
  -1.000   0.000   1.000   0.12900
  -1.000   2.000  -1.000   0.08400
   1.000  -2.000   1.000   0.04200
;
_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            338101
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         30.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28923
_reflns_number_gt                20074
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The triflate anion is disordered over three positions. Its corresponding
 bond lengths and angles were restrained to be equal (SADI) and RIGU restraints
 were assigned to its displacment parameters.
 SQUEEZE:
 The structure contains highly disordered toluene molecules at three different
 sites. The final refinement was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46
 (1990),194--201). Since the exact amount/occupancy is unknown the solvent
 molecules were not included in the sum formula. 
 Formation of ice:
 During the course of the measurement ice formed on the crystal which lead to a
 distortion of the intensity 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)+(0.0295P)²+14.1716P] 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         28923
_refine_ls_number_parameters     993
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.20245(2) 0.27288(2) 0.39605(2) 0.03676(4) Uani 1 1 d . . . . .
Ga1 Ga 0.22599(2) 0.22326(2) 0.47946(2) 0.01531(5) Uani 1 1 d . . . . .
Ga2 Ga 0.17834(2) 0.21845(2) 0.31564(2) 0.01534(5) Uani 1 1 d . . . . .
N1 N 0.35654(17) 0.20001(8) 0.52194(8) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.18721(16) 0.26825(8) 0.53229(7) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.05085(16) 0.19003(7) 0.27469(8) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.21147(16) 0.26178(7) 0.26027(7) 0.0166(4) Uani 1 1 d . . . . .
N5 N 0.13052(17) 0.16579(8) 0.48907(8) 0.0203(4) Uani 1 1 d . . . . .
N6 N -0.0756(2) 0.05006(9) 0.50475(10) 0.0348(6) Uani 1 1 d . . . . .
N7 N 0.27952(17) 0.16218(8) 0.30789(8) 0.0208(4) Uani 1 1 d . . . . .
N8 N 0.4843(3) 0.04474(10) 0.29932(12) 0.0474(8) Uani 1 1 d . . . . .
C1 C 0.3674(2) 0.20234(10) 0.57202(9) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.2987(2) 0.22774(10) 0.59883(9) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.306547 0.221514 0.633845 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2198(2) 0.26114(10) 0.58090(9) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.4578(2) 0.17656(12) 0.60352(10) 0.0314(6) Uani 1 1 d . . . . .
H4A H 0.437741 0.142714 0.609260 0.047 Uiso 1 1 calc R U . . .
H4B H 0.474215 0.193335 0.635770 0.047 Uiso 1 1 calc R U . . .
H4C H 0.519932 0.176924 0.585918 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1705(2) 0.28947(12) 0.61982(10) 0.0307(6) Uani 1 1 d . . . . .
H5A H 0.158277 0.323232 0.608483 0.046 Uiso 1 1 calc R U . . .
H5B H 0.218055 0.289194 0.651575 0.046 Uiso 1 1 calc R U . . .
H5C H 0.103237 0.274390 0.624666 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4417(2) 0.17937(9) 0.49836(9) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.4515(2) 0.12845(10) 0.49433(10) 0.0242(5) Uani 1 1 d . . . . .
C8 C 0.5372(2) 0.11036(11) 0.47294(11) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.545940 0.076084 0.470213 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6092(2) 0.14127(12) 0.45572(12) 0.0327(7) Uani 1 1 d . . . . .
H9 H 0.667664 0.128209 0.441891 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5966(2) 0.19103(11) 0.45854(11) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.645399 0.211920 0.445411 0.036 Uiso 1 1 calc R U . . .
C11 C 0.51354(19) 0.21159(10) 0.48031(10) 0.0219(5) Uani 1 1 d . . . . .
C12 C 0.3712(3) 0.09316(10) 0.51045(11) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.324939 0.112005 0.530626 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4207(3) 0.05150(13) 0.54330(14) 0.0487(9) Uani 1 1 d . . . . .
H13A H 0.458844 0.029719 0.523159 0.073 Uiso 1 1 calc R U . . .
H13B H 0.365238 0.033146 0.556799 0.073 Uiso 1 1 calc R U . . .
H13C H 0.469901 0.064933 0.570992 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3016(3) 0.07343(12) 0.46445(13) 0.0422(8) Uani 1 1 d . . . . .
H14A H 0.272313 0.100713 0.443479 0.063 Uiso 1 1 calc R U . . .
H14B H 0.243897 0.054258 0.475078 0.063 Uiso 1 1 calc R U . . .
H14C H 0.343673 0.052631 0.445195 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5037(2) 0.26644(10) 0.48558(11) 0.0280(6) Uani 1 1 d . . . . .
H15 H 0.426823 0.274332 0.482375 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5539(3) 0.28312(13) 0.53780(14) 0.0432(8) Uani 1 1 d . . . . .
H16A H 0.628521 0.273841 0.543037 0.065 Uiso 1 1 calc R U . . .
H16B H 0.517489 0.267509 0.563336 0.065 Uiso 1 1 calc R U . . .
H16C H 0.547778 0.318649 0.540387 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5498(3) 0.29527(12) 0.44563(14) 0.0440(8) Uani 1 1 d . . . . .
H17A H 0.518291 0.284065 0.412384 0.066 Uiso 1 1 calc R U . . .
H17B H 0.626278 0.290317 0.449426 0.066 Uiso 1 1 calc R U . . .
H17C H 0.534595 0.330037 0.449273 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1209(2) 0.30942(9) 0.51628(9) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.0108(2) 0.30534(10) 0.51146(10) 0.0265(6) Uani 1 1 d . . . . .
C20 C -0.0495(2) 0.34463(12) 0.49068(12) 0.0350(7) Uani 1 1 d . . . . .
H20 H -0.124239 0.342368 0.486886 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0038(3) 0.38637(12) 0.47561(13) 0.0414(8) Uani 1 1 d . . . . .
H21 H -0.046621 0.412302 0.460938 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1048(3) 0.39058(12) 0.48185(12) 0.0369(7) Uani 1 1 d . . . . .
H22 H 0.136165 0.419913 0.472234 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1690(2) 0.35243(10) 0.50205(11) 0.0282(6) Uani 1 1 d . . . . .
C24 C -0.0449(2) 0.26037(11) 0.52747(12) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.009840 0.236706 0.542591 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1156(3) 0.27329(14) 0.56729(14) 0.0439(8) Uani 1 1 d . . . . .
H25A H -0.170114 0.296366 0.553135 0.066 Uiso 1 1 calc R U . . .
H25B H -0.072750 0.288168 0.596285 0.066 Uiso 1 1 calc R U . . .
H25C H -0.148987 0.243562 0.577862 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1093(3) 0.23592(13) 0.48245(14) 0.0429(8) Uani 1 1 d . . . . .
H26A H -0.166555 0.257707 0.468460 0.064 Uiso 1 1 calc R U . . .
H26B H -0.139067 0.205312 0.493076 0.064 Uiso 1 1 calc R U . . .
H26C H -0.063653 0.229049 0.456887 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2880(2) 0.35890(11) 0.50971(14) 0.0388(8) Uani 1 1 d . . . . .
H27 H 0.320407 0.325680 0.510046 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3247(3) 0.38266(16) 0.56042(15) 0.0581(11) Uani 1 1 d . . . . .
H28A H 0.401523 0.386480 0.564726 0.087 Uiso 1 1 calc R U . . .
H28B H 0.304709 0.361961 0.587271 0.087 Uiso 1 1 calc R U . . .
H28C H 0.291486 0.414758 0.561787 0.087 Uiso 1 1 calc R U . . .
C29 C 0.3295(3) 0.38825(13) 0.46871(15) 0.0511(10) Uani 1 1 d . . . . .
H29A H 0.302841 0.374222 0.435957 0.077 Uiso 1 1 calc R U . . .
H29B H 0.406715 0.387299 0.473662 0.077 Uiso 1 1 calc R U . . .
H29C H 0.305665 0.422152 0.470069 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0358(2) 0.19179(9) 0.22462(9) 0.0210(5) Uani 1 1 d . . . . .
C31 C 0.1007(2) 0.21752(9) 0.19598(9) 0.0205(5) Uani 1 1 d . . . . .
H31 H 0.091616 0.210320 0.161159 0.025 Uiso 1 1 calc R U . . .
C32 C 0.17816(19) 0.25289(9) 0.21238(9) 0.0185(5) Uani 1 1 d . . . . .
C33 C -0.0551(2) 0.16441(11) 0.19542(10) 0.0315(6) Uani 1 1 d . . . . .
H33A H -0.064561 0.175388 0.160464 0.047 Uiso 1 1 calc R U . . .
H33B H -0.119651 0.170752 0.210153 0.047 Uiso 1 1 calc R U . . .
H33C H -0.039916 0.129340 0.196717 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2227(2) 0.28104(10) 0.17195(9) 0.0243(5) Uani 1 1 d . . . . .
H34A H 0.178167 0.275934 0.139797 0.036 Uiso 1 1 calc R U . . .
H34B H 0.294358 0.269586 0.169544 0.036 Uiso 1 1 calc R U . . .
H34C H 0.224534 0.315876 0.180244 0.036 Uiso 1 1 calc R U . . .
C35 C -0.0320(2) 0.16867(10) 0.29934(9) 0.0218(5) Uani 1 1 d . . . . .
C36 C -0.0372(2) 0.11789(10) 0.30606(10) 0.0264(6) Uani 1 1 d . . . . .
C37 C -0.1220(3) 0.09915(12) 0.32760(11) 0.0338(7) Uani 1 1 d . . . . .
H37 H -0.127889 0.064882 0.331803 0.041 Uiso 1 1 calc R U . . .
C38 C -0.1976(3) 0.12967(13) 0.34291(12) 0.0386(7) Uani 1 1 d . . . . .
H38 H -0.254872 0.116321 0.357438 0.046 Uiso 1 1 calc R U . . .
C39 C -0.1898(2) 0.17925(13) 0.33711(11) 0.0338(7) Uani 1 1 d . . . . .
H39 H -0.241692 0.199879 0.348130 0.041 Uiso 1 1 calc R U . . .
C40 C -0.1074(2) 0.20004(10) 0.31539(10) 0.0257(6) Uani 1 1 d . . . . .
C41 C 0.0464(2) 0.08335(10) 0.29155(10) 0.0276(6) Uani 1 1 d . . . . .
H41 H 0.090492 0.101899 0.270081 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0000(3) 0.03912(12) 0.26146(13) 0.0435(8) Uani 1 1 d . . . . .
H42A H -0.049316 0.050283 0.232663 0.065 Uiso 1 1 calc R U . . .
H42B H -0.037378 0.018349 0.282868 0.065 Uiso 1 1 calc R U . . .
H42C H 0.057007 0.020434 0.249593 0.065 Uiso 1 1 calc R U . . .
C43 C 0.1185(3) 0.06652(12) 0.33836(12) 0.0370(7) Uani 1 1 d . . . . .
H43A H 0.177092 0.047520 0.328402 0.055 Uiso 1 1 calc R U . . .
H43B H 0.078296 0.046185 0.358950 0.055 Uiso 1 1 calc R U . . .
H43C H 0.146325 0.095062 0.357740 0.055 Uiso 1 1 calc R U . . .
C44 C -0.1047(2) 0.25499(11) 0.30590(12) 0.0328(6) Uani 1 1 d . . . . .
H44 H -0.029328 0.264246 0.305446 0.039 Uiso 1 1 calc R U . . .
C45 C -0.1643(4) 0.26791(15) 0.25478(16) 0.0598(11) Uani 1 1 d . . . . .
H45A H -0.128953 0.253000 0.228475 0.090 Uiso 1 1 calc R U . . .
H45B H -0.165563 0.303441 0.250603 0.090 Uiso 1 1 calc R U . . .
H45C H -0.236669 0.255599 0.252340 0.090 Uiso 1 1 calc R U . . .
C46 C -0.1455(3) 0.28535(15) 0.34660(16) 0.0556(10) Uani 1 1 d . . . . .
H46A H -0.134529 0.320072 0.340246 0.083 Uiso 1 1 calc R U . . .
H46B H -0.107179 0.276441 0.379355 0.083 Uiso 1 1 calc R U . . .
H46C H -0.220883 0.279081 0.346396 0.083 Uiso 1 1 calc R U . . .
C47 C 0.2765(2) 0.30435(9) 0.27381(9) 0.0195(5) Uani 1 1 d . . . . .
C48 C 0.3862(2) 0.30145(10) 0.27620(10) 0.0238(5) Uani 1 1 d . . . . .
C49 C 0.4457(2) 0.34252(11) 0.29165(12) 0.0337(7) Uani 1 1 d . . . . .
H49 H 0.520302 0.341158 0.293427 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3988(3) 0.38518(12) 0.30446(13) 0.0403(8) Uani 1 1 d . . . . .
H50 H 0.440853 0.412853 0.314878 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2907(3) 0.38755(11) 0.30210(12) 0.0354(7) Uani 1 1 d . . . . .
H51 H 0.259061 0.417088 0.310945 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2270(2) 0.34765(9) 0.28706(10) 0.0235(5) Uani 1 1 d . . . . .
C53 C 0.4432(2) 0.25534(10) 0.26353(10) 0.0244(5) Uani 1 1 d . . . . .
H53 H 0.388885 0.230251 0.251450 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5122(2) 0.26399(12) 0.22179(12) 0.0332(7) Uani 1 1 d . . . . .
H54A H 0.545004 0.233173 0.213799 0.050 Uiso 1 1 calc R U . . .
H54B H 0.567216 0.287886 0.233201 0.050 Uiso 1 1 calc R U . . .
H54C H 0.468311 0.276421 0.191810 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5108(2) 0.23524(12) 0.31025(12) 0.0346(7) Uani 1 1 d . . . . .
H55A H 0.538372 0.203115 0.302737 0.052 Uiso 1 1 calc R U . . .
H55B H 0.467632 0.232182 0.337489 0.052 Uiso 1 1 calc R U . . .
H55C H 0.569587 0.257561 0.320447 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1086(2) 0.35177(10) 0.28401(12) 0.0306(6) Uani 1 1 d . . . . .
H56 H 0.080713 0.318454 0.289784 0.037 Uiso 1 1 calc R U . . .
C57 C 0.0595(3) 0.36813(15) 0.23205(13) 0.0472(9) Uani 1 1 d . . . . .
H57A H 0.077603 0.344748 0.207027 0.071 Uiso 1 1 calc R U . . .
H57B H 0.086656 0.400460 0.224927 0.071 Uiso 1 1 calc R U . . .
H57C H -0.017265 0.369709 0.230724 0.071 Uiso 1 1 calc R U . . .
C58 C 0.0723(3) 0.38578(13) 0.32330(13) 0.0443(8) Uani 1 1 d . . . . .
H58A H 0.091834 0.419446 0.316413 0.067 Uiso 1 1 calc R U . . .
H58B H 0.106240 0.376200 0.356700 0.067 Uiso 1 1 calc R U . . .
H58C H -0.004407 0.383500 0.321979 0.067 Uiso 1 1 calc R U . . .
C59 C 0.1283(2) 0.14296(10) 0.53364(10) 0.0246(5) Uani 1 1 d . . . . .
H59 H 0.175225 0.154059 0.561728 0.030 Uiso 1 1 calc R U . . .
C60 C 0.0626(2) 0.10494(10) 0.54059(10) 0.0259(6) Uani 1 1 d . . . . .
H60 H 0.065074 0.090300 0.572703 0.031 Uiso 1 1 calc R U . . .
C61 C -0.0089(2) 0.08751(9) 0.50006(11) 0.0245(5) Uani 1 1 d . . . . .
C62 C -0.0065(2) 0.11147(10) 0.45369(11) 0.0258(6) Uani 1 1 d . . . . .
H62 H -0.052958 0.101486 0.424939 0.031 Uiso 1 1 calc R U . . .
C63 C 0.0626(2) 0.14907(10) 0.45022(10) 0.0227(5) Uani 1 1 d . . . . .
H63 H 0.062717 0.164253 0.418509 0.027 Uiso 1 1 calc R U . . .
C64 C -0.0825(3) 0.02595(11) 0.55248(13) 0.0425(9) Uani 1 1 d . . . . .
H64A H -0.080892 -0.009507 0.547903 0.064 Uiso 1 1 calc R U . . .
H64B H -0.148583 0.035241 0.564550 0.064 Uiso 1 1 calc R U . . .
H64C H -0.022765 0.035929 0.577046 0.064 Uiso 1 1 calc R U . . .
C65 C -0.1537(3) 0.03498(13) 0.46297(15) 0.0498(9) Uani 1 1 d . . . . .
H65A H -0.122268 0.036172 0.431782 0.075 Uiso 1 1 calc R U . . .
H65B H -0.214424 0.057048 0.460409 0.075 Uiso 1 1 calc R U . . .
H65C H -0.176813 0.001594 0.468672 0.075 Uiso 1 1 calc R U . . .
C66 C 0.2827(2) 0.13745(10) 0.26452(10) 0.0244(5) Uani 1 1 d . . . . .
H66 H 0.236929 0.147758 0.235691 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3479(2) 0.09845(10) 0.25957(11) 0.0294(6) Uani 1 1 d . . . . .
H67 H 0.345547 0.082128 0.228320 0.035 Uiso 1 1 calc R U . . .
C68 C 0.4188(3) 0.08281(10) 0.30168(12) 0.0332(7) Uani 1 1 d . . . . .
C69 C 0.4160(2) 0.10950(11) 0.34640(12) 0.0336(7) Uani 1 1 d . . . . .
H69 H 0.462369 0.101020 0.375722 0.040 Uiso 1 1 calc R U . . .
C70 C 0.3474(2) 0.14729(10) 0.34774(10) 0.0260(6) Uani 1 1 d . . . . .
H70 H 0.347240 0.164159 0.378549 0.031 Uiso 1 1 calc R U . . .
C71 C 0.4810(4) 0.01590(13) 0.25353(15) 0.0578(11) Uani 1 1 d . . . . .
H71A H 0.496089 0.037012 0.226004 0.087 Uiso 1 1 calc R U . . .
H71B H 0.410806 0.001452 0.245164 0.087 Uiso 1 1 calc R U . . .
H71C H 0.533908 -0.010112 0.258697 0.087 Uiso 1 1 calc R U . . .
C72 C 0.5589(5) 0.03121(18) 0.3442(2) 0.0922(19) Uani 1 1 d . . . . .
H72A H 0.605705 0.005207 0.335445 0.138 Uiso 1 1 calc R U . . .
H72B H 0.519320 0.019675 0.370593 0.138 Uiso 1 1 calc R U . . .
H72C H 0.600962 0.059782 0.356186 0.138 Uiso 1 1 calc R U . . .
S1_1 S 0.73062(15) 0.42184(7) 0.16594(6) 0.0267(4) Uani 0.421(2) 1 d D . P A 1
F1_1 F 0.7539(4) 0.47185(15) 0.24927(18) 0.0440(12) Uani 0.421(2) 1 d D . P A 1
F2_1 F 0.7720(6) 0.3944(3) 0.2597(3) 0.048(2) Uani 0.421(2) 1 d D . P A 1
F3_1 F 0.6168(6) 0.4256(3) 0.2403(4) 0.0420(19) Uani 0.421(2) 1 d D . P A 1
O1_1 O 0.6714(7) 0.4637(3) 0.1429(3) 0.042(2) Uani 0.421(2) 1 d D . P A 1
O2_1 O 0.8438(4) 0.4240(2) 0.1657(2) 0.0389(15) Uani 0.421(2) 1 d D . P A 1
O3_1 O 0.6828(6) 0.3746(2) 0.1535(3) 0.0408(17) Uani 0.421(2) 1 d D . P A 1
C1_1 C 0.7180(6) 0.4288(2) 0.2319(3) 0.0304(15) Uani 0.421(2) 1 d D . P A 1
S1_2 S 0.6932(4) 0.45068(17) 0.16177(16) 0.0319(9) Uani 0.371(3) 1 d D . P B 2
F1_2 F 0.6437(7) 0.3582(2) 0.1522(3) 0.0508(19) Uani 0.371(3) 1 d D . P B 2
F2_2 F 0.6308(8) 0.3883(3) 0.2247(2) 0.078(3) Uani 0.371(3) 1 d D . P B 2
F3_2 F 0.7835(6) 0.3722(3) 0.2041(4) 0.103(3) Uani 0.371(3) 1 d D . P B 2
O1_2 O 0.7579(7) 0.4431(3) 0.1222(3) 0.0478(19) Uani 0.371(3) 1 d D . P B 2
O2_2 O 0.5838(6) 0.4625(5) 0.1454(4) 0.043(2) Uani 0.371(3) 1 d D . P B 2
O3_2 O 0.7430(8) 0.4789(3) 0.2039(3) 0.052(2) Uani 0.371(3) 1 d D . P B 2
C1_2 C 0.6875(8) 0.3889(4) 0.1869(3) 0.048(2) Uani 0.371(3) 1 d D . P B 2
S1_3 S 0.7300(6) 0.4527(3) 0.1726(3) 0.0326(16) Uani 0.208(3) 1 d D . P C 3
F1_3 F 0.7926(13) 0.3965(9) 0.2469(8) 0.106(9) Uani 0.208(3) 1 d D . P C 3
F2_3 F 0.6679(13) 0.3649(6) 0.1957(8) 0.116(7) Uani 0.208(3) 1 d D . P C 3
F3_3 F 0.6332(15) 0.4217(11) 0.2465(11) 0.096(8) Uani 0.208(3) 1 d D . P C 3
O1_3 O 0.7786(14) 0.4915(6) 0.2044(7) 0.064(5) Uani 0.208(3) 1 d D . P C 3
O2_3 O 0.7988(11) 0.4269(6) 0.1436(7) 0.058(4) Uani 0.208(3) 1 d D . P C 3
O3_3 O 0.6247(10) 0.4636(9) 0.1470(8) 0.038(4) Uani 0.208(3) 1 d D . P C 3
C1_3 C 0.7025(12) 0.4067(7) 0.2172(8) 0.071(5) Uani 0.208(3) 1 d D . P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Ga1 2.6077(4) . ?
Bi1 Ga2 2.6131(4) . ?
Ga1 N2 1.996(2) . ?
Ga1 N1 1.997(2) . ?
Ga1 N5 2.031(2) . ?
Ga2 N4 1.996(2) . ?
Ga2 N3 1.999(2) . ?
Ga2 N7 2.043(2) . ?
N1 C1 1.338(3) . ?
N1 C6 1.449(3) . ?
N2 C3 1.333(3) . ?
N2 C18 1.442(3) . ?
N3 C30 1.337(3) . ?
N3 C35 1.449(3) . ?
N4 C32 1.325(3) . ?
N4 C47 1.451(3) . ?
N5 C63 1.346(3) . ?
N5 C59 1.358(3) . ?
N6 C61 1.352(3) . ?
N6 C64 1.459(4) . ?
N6 C65 1.460(4) . ?
N7 C70 1.349(3) . ?
N7 C66 1.356(3) . ?
N8 C68 1.346(4) . ?
N8 C71 1.460(5) . ?
N8 C72 1.481(6) . ?
C1 C2 1.397(4) . ?
C1 C4 1.514(4) . ?
C2 C3 1.399(4) . ?
C3 C5 1.510(4) . ?
C6 C7 1.406(4) . ?
C6 C11 1.409(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.518(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.401(4) . ?
C11 C15 1.517(4) . ?
C12 C14 1.524(5) . ?
C12 C13 1.528(4) . ?
C15 C17 1.517(4) . ?
C15 C16 1.534(4) . ?
C18 C19 1.402(4) . ?
C18 C23 1.407(4) . ?
C19 C20 1.397(4) . ?
C19 C24 1.516(4) . ?
C20 C21 1.371(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.394(4) . ?
C23 C27 1.519(4) . ?
C24 C26 1.526(4) . ?
C24 C25 1.535(4) . ?
C27 C29 1.519(5) . ?
C27 C28 1.528(5) . ?
C30 C31 1.399(4) . ?
C30 C33 1.512(4) . ?
C31 C32 1.414(4) . ?
C32 C34 1.508(3) . ?
C35 C40 1.404(4) . ?
C35 C36 1.406(4) . ?
C36 C37 1.397(4) . ?
C36 C41 1.519(4) . ?
C37 C38 1.384(5) . ?
C38 C39 1.373(5) . ?
C39 C40 1.395(4) . ?
C40 C44 1.528(4) . ?
C41 C43 1.529(4) . ?
C41 C42 1.532(4) . ?
C44 C45 1.522(5) . ?
C44 C46 1.524(5) . ?
C47 C48 1.399(4) . ?
C47 C52 1.414(4) . ?
C48 C49 1.391(4) . ?
C48 C53 1.521(4) . ?
C49 C50 1.380(5) . ?
C50 C51 1.378(5) . ?
C51 C52 1.391(4) . ?
C52 C56 1.511(4) . ?
C53 C55 1.529(4) . ?
C53 C54 1.540(4) . ?
C56 C57 1.522(5) . ?
C56 C58 1.529(4) . ?
C59 C60 1.368(4) . ?
C60 C61 1.409(4) . ?
C61 C62 1.415(4) . ?
C62 C63 1.370(4) . ?
C66 C67 1.373(4) . ?
C67 C68 1.419(4) . ?
C68 C69 1.414(4) . ?
C69 C70 1.362(4) . ?
S1_1 O2_1 1.451(6) . ?
S1_1 O3_1 1.451(6) . ?
S1_1 O1_1 1.464(7) . ?
S1_1 C1_1 1.817(8) . ?
F1_1 C1_1 1.329(7) . ?
F2_1 C1_1 1.334(8) . ?
F3_1 C1_1 1.347(9) . ?
S1_2 O2_2 1.447(7) . ?
S1_2 O3_2 1.447(7) . ?
S1_2 O1_2 1.451(7) . ?
S1_2 C1_2 1.829(11) . ?
F1_2 C1_2 1.323(10) . ?
F2_2 C1_2 1.329(10) . ?
F3_2 C1_2 1.334(10) . ?
S1_3 O2_3 1.441(10) . ?
S1_3 O1_3 1.452(10) . ?
S1_3 O3_3 1.459(11) . ?
S1_3 C1_3 1.81(2) . ?
F1_3 C1_3 1.341(13) . ?
F2_3 C1_3 1.333(13) . ?
F3_3 C1_3 1.329(14) . ?

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
Ga1 Bi1 Ga2 113.779(12) . . ?
N2 Ga1 N1 93.35(8) . . ?
N2 Ga1 N5 100.11(9) . . ?
N1 Ga1 N5 98.68(9) . . ?
N2 Ga1 Bi1 106.34(6) . . ?
N1 Ga1 Bi1 130.51(6) . . ?
N5 Ga1 Bi1 120.85(6) . . ?
N4 Ga2 N3 93.45(8) . . ?
N4 Ga2 N7 99.81(8) . . ?
N3 Ga2 N7 97.53(9) . . ?
N4 Ga2 Bi1 105.46(6) . . ?
N3 Ga2 Bi1 132.46(6) . . ?
N7 Ga2 Bi1 120.69(6) . . ?
C1 N1 C6 118.6(2) . . ?
C1 N1 Ga1 121.74(17) . . ?
C6 N1 Ga1 119.61(15) . . ?
C3 N2 C18 120.0(2) . . ?
C3 N2 Ga1 122.34(17) . . ?
C18 N2 Ga1 117.61(15) . . ?
C30 N3 C35 117.6(2) . . ?
C30 N3 Ga2 122.49(17) . . ?
C35 N3 Ga2 119.88(15) . . ?
C32 N4 C47 119.4(2) . . ?
C32 N4 Ga2 123.01(17) . . ?
C47 N4 Ga2 117.60(15) . . ?
C63 N5 C59 116.2(2) . . ?
C63 N5 Ga1 120.05(17) . . ?
C59 N5 Ga1 123.74(18) . . ?
C61 N6 C64 122.7(3) . . ?
C61 N6 C65 121.2(3) . . ?
C64 N6 C65 115.7(3) . . ?
C70 N7 C66 116.3(2) . . ?
C70 N7 Ga2 119.71(18) . . ?
C66 N7 Ga2 124.00(18) . . ?
C68 N8 C71 120.8(3) . . ?
C68 N8 C72 119.5(3) . . ?
C71 N8 C72 119.7(3) . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 C4 120.6(2) . . ?
C2 C1 C4 115.5(2) . . ?
C1 C2 C3 128.5(2) . . ?
N2 C3 C2 123.3(2) . . ?
N2 C3 C5 120.1(2) . . ?
C2 C3 C5 116.5(2) . . ?
C7 C6 C11 121.7(2) . . ?
C7 C6 N1 120.1(2) . . ?
C11 C6 N1 118.2(2) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 122.6(2) . . ?
C9 C8 C7 121.3(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 121.5(3) . . ?
C10 C11 C6 117.5(3) . . ?
C10 C11 C15 121.0(2) . . ?
C6 C11 C15 121.5(2) . . ?
C7 C12 C14 109.7(2) . . ?
C7 C12 C13 113.4(3) . . ?
C14 C12 C13 110.9(3) . . ?
C11 C15 C17 113.8(2) . . ?
C11 C15 C16 110.6(3) . . ?
C17 C15 C16 109.9(3) . . ?
C19 C18 C23 120.9(2) . . ?
C19 C18 N2 120.6(2) . . ?
C23 C18 N2 118.3(2) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 119.0(3) . . ?
C18 C19 C24 123.0(2) . . ?
C21 C20 C19 121.7(3) . . ?
C20 C21 C22 119.8(3) . . ?
C21 C22 C23 121.0(3) . . ?
C22 C23 C18 118.5(3) . . ?
C22 C23 C27 119.5(3) . . ?
C18 C23 C27 121.9(3) . . ?
C19 C24 C26 110.8(3) . . ?
C19 C24 C25 110.9(3) . . ?
C26 C24 C25 110.5(3) . . ?
C23 C27 C29 114.0(3) . . ?
C23 C27 C28 110.6(3) . . ?
C29 C27 C28 109.2(3) . . ?
N3 C30 C31 124.0(2) . . ?
N3 C30 C33 120.1(2) . . ?
C31 C30 C33 115.9(2) . . ?
C30 C31 C32 128.1(2) . . ?
N4 C32 C31 123.3(2) . . ?
N4 C32 C34 120.4(2) . . ?
C31 C32 C34 116.3(2) . . ?
C40 C35 C36 121.3(2) . . ?
C40 C35 N3 118.1(2) . . ?
C36 C35 N3 120.6(2) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C41 119.5(3) . . ?
C35 C36 C41 122.4(2) . . ?
C38 C37 C36 121.1(3) . . ?
C39 C38 C37 120.0(3) . . ?
C38 C39 C40 121.5(3) . . ?
C39 C40 C35 118.0(3) . . ?
C39 C40 C44 120.5(3) . . ?
C35 C40 C44 121.3(2) . . ?
C36 C41 C43 110.1(2) . . ?
C36 C41 C42 113.1(3) . . ?
C43 C41 C42 110.2(3) . . ?
C45 C44 C46 110.2(3) . . ?
C45 C44 C40 111.1(3) . . ?
C46 C44 C40 113.6(3) . . ?
C48 C47 C52 121.2(2) . . ?
C48 C47 N4 120.3(2) . . ?
C52 C47 N4 118.4(2) . . ?
C49 C48 C47 118.3(3) . . ?
C49 C48 C53 118.6(3) . . ?
C47 C48 C53 123.1(2) . . ?
C50 C49 C48 121.4(3) . . ?
C51 C50 C49 119.8(3) . . ?
C50 C51 C52 121.5(3) . . ?
C51 C52 C47 117.9(3) . . ?
C51 C52 C56 120.1(3) . . ?
C47 C52 C56 122.0(2) . . ?
C48 C53 C55 110.5(2) . . ?
C48 C53 C54 112.1(2) . . ?
C55 C53 C54 109.8(2) . . ?
C52 C56 C57 111.0(3) . . ?
C52 C56 C58 113.9(3) . . ?
C57 C56 C58 109.3(3) . . ?
N5 C59 C60 124.0(3) . . ?
C59 C60 C61 119.9(3) . . ?
N6 C61 C60 122.5(3) . . ?
N6 C61 C62 121.6(3) . . ?
C60 C61 C62 115.9(2) . . ?
C63 C62 C61 120.0(3) . . ?
N5 C63 C62 123.9(2) . . ?
N7 C66 C67 124.2(3) . . ?
C66 C67 C68 119.2(3) . . ?
N8 C68 C69 121.9(3) . . ?
N8 C68 C67 122.1(3) . . ?
C69 C68 C67 115.9(3) . . ?
C70 C69 C68 120.5(3) . . ?
N7 C70 C69 123.8(3) . . ?
O2_1 S1_1 O3_1 115.2(4) . . ?
O2_1 S1_1 O1_1 115.3(5) . . ?
O3_1 S1_1 O1_1 115.0(4) . . ?
O2_1 S1_1 C1_1 102.8(4) . . ?
O3_1 S1_1 C1_1 103.2(4) . . ?
O1_1 S1_1 C1_1 102.9(4) . . ?
F1_1 C1_1 F2_1 107.5(6) . . ?
F1_1 C1_1 F3_1 107.1(6) . . ?
F2_1 C1_1 F3_1 107.4(7) . . ?
F1_1 C1_1 S1_1 111.3(5) . . ?
F2_1 C1_1 S1_1 111.4(5) . . ?
F3_1 C1_1 S1_1 111.8(6) . . ?
O2_2 S1_2 O3_2 115.1(6) . . ?
O2_2 S1_2 O1_2 115.7(6) . . ?
O3_2 S1_2 O1_2 114.7(5) . . ?
O2_2 S1_2 C1_2 103.6(6) . . ?
O3_2 S1_2 C1_2 103.9(5) . . ?
O1_2 S1_2 C1_2 101.2(5) . . ?
F1_2 C1_2 F2_2 108.1(9) . . ?
F1_2 C1_2 F3_2 108.0(8) . . ?
F2_2 C1_2 F3_2 107.7(8) . . ?
F1_2 C1_2 S1_2 111.2(7) . . ?
F2_2 C1_2 S1_2 110.3(7) . . ?
F3_2 C1_2 S1_2 111.3(8) . . ?
O2_3 S1_3 O1_3 115.8(9) . . ?
O2_3 S1_3 O3_3 116.0(10) . . ?
O1_3 S1_3 O3_3 115.0(10) . . ?
O2_3 S1_3 C1_3 102.0(11) . . ?
O1_3 S1_3 C1_3 103.0(12) . . ?
O3_3 S1_3 C1_3 101.9(12) . . ?
F3_3 C1_3 F2_3 108.3(14) . . ?
F3_3 C1_3 F1_3 107.5(14) . . ?
F2_3 C1_3 F1_3 106.7(13) . . ?
F3_3 C1_3 S1_3 112.7(18) . . ?
F2_3 C1_3 S1_3 113.1(14) . . ?
F1_3 C1_3 S1_3 108.2(14) . . ?

_refine_diff_density_max         2.788
_refine_diff_density_min         -4.260
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_117_1film

_database_code_depnum_ccdc_archive 'CCDC 2237153'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_mw_117_1film        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.56 Report
RESPONSE: The electron desity near H1 is indecisive. The found sum formula
and composition should be confirmed by other analytical means.
;
_vrf_PLAT215_mw_117_1film        
;
PROBLEM: Disordered O2        has ADP max/min Ratio .....        4.5 Note  
RESPONSE: diffuse disorder over a mirror plane
;
_vrf_PLAT971_mw_117_1film        
;
PROBLEM: Check Calcd Resid. Dens.  1.62Ang From Ga1             2.75 eA-3  
RESPONSE: The electron desity near H1 is indecisive. The found sum formula
and composition should be confirmed by other analytical means.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 F3 Ga N2 O3 S'
_chemical_formula_weight         637.43

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   8.9025(4)
_cell_length_b                   19.9339(9)
_cell_length_c                   9.8991(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.4691(11)
_cell_angle_gamma                90
_cell_volume                     1572.56(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9240
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      33.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            57529
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         33.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6296
_reflns_number_gt                5891
_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 co-ordinates of the Ga--H hydrogen atom were
 refined freely
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The triflate group is disordered over a mirror plane. Its local symmetry was
 ignored in the refinement (negative PART). Solving the strucutre in the
 corresponding non-centrosymmetric subgroup without the mirror plane did not
 resolve the disorder thus this model was discarded. The O--S--O bond angles
 were restrained to be equal (SADI) and RIGU restraints were applied to the
 displacement parameters of the triflate's atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.7876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6296
_refine_ls_number_parameters     224
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.077
_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 0.47836(2) 0.250000 0.21867(2) 0.01215(5) Uani 1 2 d S T P A .
H1 H 0.300(3) 0.250000 0.057(3) 0.015 Uiso 1 2 d S U P . .
O1 O 0.65613(17) 0.250000 0.15840(13) 0.0291(3) Uani 1 2 d DS T P . .
C1 C 0.50596(12) 0.31312(5) 0.48304(10) 0.01382(15) Uani 1 1 d . . . . .
N1 N 0.52912(10) 0.32209(4) 0.35934(9) 0.01260(13) Uani 1 1 d . . . . .
C2 C 0.48177(17) 0.250000 0.53281(15) 0.0151(2) Uani 1 2 d S T P . .
H2 H 0.444661 0.250000 0.609138 0.018 Uiso 1 2 calc R U P . .
C4 C 0.57432(13) 0.38702(5) 0.32425(11) 0.01443(16) Uani 1 1 d . . . . .
C3 C 0.50514(15) 0.37313(6) 0.57492(12) 0.0215(2) Uani 1 1 d . . . . .
H3A H 0.600802 0.402112 0.591729 0.032 Uiso 1 1 calc R U . . .
H3B H 0.513537 0.358130 0.672317 0.032 Uiso 1 1 calc R U . . .
H3C H 0.400542 0.398232 0.520538 0.032 Uiso 1 1 calc R U . . .
C5 C 0.74555(13) 0.40108(5) 0.37178(12) 0.01725(17) Uani 1 1 d . . . . .
C7 C 0.66367(17) 0.50967(6) 0.24887(14) 0.0237(2) Uani 1 1 d . . . . .
H7 H 0.694441 0.551850 0.224037 0.028 Uiso 1 1 calc R U . . .
C6 C 0.78725(15) 0.46364(6) 0.33380(14) 0.0222(2) Uani 1 1 d . . . . .
H6 H 0.901942 0.474864 0.366610 0.027 Uiso 1 1 calc R U . . .
C9 C 0.44749(13) 0.43290(5) 0.23815(11) 0.01681(17) Uani 1 1 d . . . . .
C8 C 0.49608(16) 0.49419(6) 0.20045(13) 0.0216(2) Uani 1 1 d . . . . .
H8 H 0.412615 0.525610 0.140688 0.026 Uiso 1 1 calc R U . . .
C10 C 0.88111(14) 0.35029(5) 0.46165(13) 0.02097(19) Uani 1 1 d . . . . .
H10 H 0.831165 0.304530 0.431867 0.025 Uiso 1 1 calc R U . . .
C11 C 0.94011(17) 0.35773(8) 0.63183(15) 0.0311(3) Uani 1 1 d . . . . .
H11A H 0.979451 0.403703 0.662721 0.047 Uiso 1 1 calc R U . . .
H11B H 1.032014 0.326228 0.686023 0.047 Uiso 1 1 calc R U . . .
H11C H 0.846601 0.348030 0.655601 0.047 Uiso 1 1 calc R U . . .
C12 C 1.03310(19) 0.35416(8) 0.42840(18) 0.0332(3) Uani 1 1 d . . . . .
H12A H 0.994996 0.353575 0.319006 0.050 Uiso 1 1 calc R U . . .
H12B H 1.106680 0.315619 0.474270 0.050 Uiso 1 1 calc R U . . .
H12C H 1.094940 0.395762 0.470623 0.050 Uiso 1 1 calc R U . . .
C13 C 0.26273(14) 0.41778(6) 0.18446(12) 0.02035(19) Uani 1 1 d . . . . .
H13 H 0.253322 0.375494 0.234511 0.024 Uiso 1 1 calc R U . . .
C14 C 0.17399(17) 0.47400(7) 0.22731(17) 0.0292(2) Uani 1 1 d . . . . .
H14A H 0.178770 0.515677 0.176859 0.044 Uiso 1 1 calc R U . . .
H14B H 0.230020 0.480630 0.336874 0.044 Uiso 1 1 calc R U . . .
H14C H 0.056540 0.461564 0.195528 0.044 Uiso 1 1 calc R U . . .
C15 C 0.17546(17) 0.40651(8) 0.01311(15) 0.0314(3) Uani 1 1 d . . . . .
H15A H 0.177849 0.448182 -0.038413 0.047 Uiso 1 1 calc R U . . .
H15B H 0.058758 0.393027 -0.018268 0.047 Uiso 1 1 calc R U . . .
H15C H 0.234058 0.371119 -0.013368 0.047 Uiso 1 1 calc R U . . .
S1 S 0.64346(10) 0.22459(4) 0.00703(7) 0.03740(17) Uani 0.5 1 d . . P A -1
F1 F 0.9558(2) 0.2614(4) 0.1165(2) 0.0492(16) Uani 0.5 1 d . . P A -1
C16 C 0.8105(4) 0.27606(18) 0.0046(3) 0.0359(6) Uani 0.5 1 d . . P A -1
F3 F 0.7810(5) 0.34082(17) 0.0159(4) 0.0623(8) Uani 0.5 1 d . . P A -1
O3 O 0.6953(7) 0.1577(2) 0.0021(6) 0.0799(17) Uani 0.5 1 d D . P A -1
F2 F 0.8190(3) 0.2665(2) -0.1246(2) 0.0628(16) Uani 0.5 1 d . . P A -1
O2 O 0.4945(3) 0.2550(9) -0.1129(2) 0.080(2) Uani 0.5 1 d D . P A -1


_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 1.9099(8) 4_565 ?
Ga1 N1 1.9099(8) . ?
Ga1 O1 1.9241(12) . ?
O1 S1 1.5375(12) . ?
C1 N1 1.3412(12) . ?
C1 C2 1.4025(12) . ?
C1 C3 1.5047(14) . ?
N1 C4 1.4431(13) . ?
C4 C9 1.4071(14) . ?
C4 C5 1.4086(14) . ?
C5 C6 1.3995(15) . ?
C5 C10 1.5217(15) . ?
C7 C8 1.3833(18) . ?
C7 C6 1.3909(17) . ?
C9 C8 1.4010(15) . ?
C9 C13 1.5164(16) . ?
C10 C12 1.5304(19) . ?
C10 C11 1.5320(18) . ?
C13 C15 1.5350(17) . ?
C13 C14 1.5358(17) . ?
S1 O3 1.419(5) . ?
S1 O2 1.460(7) . ?
S1 C16 1.815(3) . ?
F1 C16 1.307(4) . ?
C16 F2 1.329(3) . ?
C16 F3 1.332(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 N1 97.60(5) 4_565 . ?
N1 Ga1 O1 105.43(4) 4_565 . ?
N1 Ga1 O1 105.43(4) . . ?
S1 O1 Ga1 126.09(8) . . ?
N1 C1 C2 123.40(9) . . ?
N1 C1 C3 119.34(9) . . ?
C2 C1 C3 117.26(9) . . ?
C1 N1 C4 120.81(8) . . ?
C1 N1 Ga1 118.86(7) . . ?
C4 N1 Ga1 120.00(6) . . ?
C1 C2 C1 127.58(12) 4_565 . ?
C9 C4 C5 121.99(9) . . ?
C9 C4 N1 119.62(9) . . ?
C5 C4 N1 118.32(9) . . ?
C6 C5 C4 117.69(10) . . ?
C6 C5 C10 120.91(10) . . ?
C4 C5 C10 121.40(9) . . ?
C8 C7 C6 120.18(10) . . ?
C7 C6 C5 121.14(11) . . ?
C8 C9 C4 117.93(10) . . ?
C8 C9 C13 119.70(9) . . ?
C4 C9 C13 122.36(9) . . ?
C7 C8 C9 121.04(10) . . ?
C5 C10 C12 112.80(10) . . ?
C5 C10 C11 111.86(10) . . ?
C12 C10 C11 109.21(10) . . ?
C9 C13 C15 110.61(10) . . ?
C9 C13 C14 111.67(10) . . ?
C15 C13 C14 110.04(10) . . ?
O3 S1 O2 123.6(6) . . ?
O3 S1 O1 117.4(2) . . ?
O2 S1 O1 107.5(4) . . ?
O3 S1 C16 104.5(2) . . ?
O2 S1 C16 101.9(5) . . ?
O1 S1 C16 97.00(11) . . ?
F1 C16 F2 108.9(3) . . ?
F1 C16 F3 107.6(4) . . ?
F2 C16 F3 108.5(3) . . ?
F1 C16 S1 111.7(3) . . ?
F2 C16 S1 109.3(2) . . ?
F3 C16 S1 110.7(2) . . ?

_refine_diff_density_max         2.838
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.072

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

data_mw_076_2m

_database_code_depnum_ccdc_archive 'CCDC 2237147'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 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            'C78 H110 Cl8 F6 Ga2 N8 O6 S2 Sb2'
_chemical_formula_weight         2100.39

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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   12.454(2)
_cell_length_b                   13.829(3)
_cell_length_c                   14.985(3)
_cell_angle_alpha                103.273(7)
_cell_angle_beta                 93.858(7)
_cell_angle_gamma                110.942(7)
_cell_volume                     2314.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9525
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.13

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    1.493
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            132365
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         33.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17862
_reflns_number_gt                14414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 Both solvent molecules and the anion are disordered over two positions. All
 corresponding bond length and angles of the disordered moieties were restrained
 to be equal (SADI) and RIGU restraints were applied to the anisotropic
 displacement parameters. For the displacement parameters of the solvent
 molecules additional SIMU restraints were required.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.0015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17862
_refine_ls_number_parameters     646
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.033
_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
Sb1_1 Sb 0.39428(2) 0.94690(2) 0.51493(2) 0.02194(3) Uani 1 1 d . . . . .
Ga1_1 Ga 0.35327(2) 0.78160(2) 0.37303(2) 0.01183(3) Uani 1 1 d . . . . .
N1_1 N 0.45804(10) 0.70753(9) 0.34610(8) 0.0150(2) Uani 1 1 d . . . . .
N2_1 N 0.21556(10) 0.65519(9) 0.36959(8) 0.0141(2) Uani 1 1 d . . . . .
N3_1 N 0.31652(10) 0.80994(9) 0.25257(8) 0.0163(2) Uani 1 1 d . . . . .
N4_1 N 0.20967(12) 0.85032(12) -0.00178(10) 0.0251(3) Uani 1 1 d . . . . .
C1_1 C 0.41754(12) 0.60082(11) 0.30807(10) 0.0169(2) Uani 1 1 d . . . . .
C2_1 C 0.30032(13) 0.53298(11) 0.29424(10) 0.0183(3) Uani 1 1 d . . . . .
H2_1 H 0.280800 0.461666 0.256824 0.022 Uiso 1 1 calc R U . . .
C3_1 C 0.20718(12) 0.55605(11) 0.32828(10) 0.0160(2) Uani 1 1 d . . . . .
C4_1 C 0.50243(14) 0.55000(13) 0.27784(13) 0.0255(3) Uani 1 1 d . . . . .
H4A_1 H 0.463051 0.471492 0.261659 0.038 Uiso 1 1 calc R U . . .
H4B_1 H 0.567715 0.573724 0.328683 0.038 Uiso 1 1 calc R U . . .
H4C_1 H 0.531776 0.571681 0.223502 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.09418(14) 0.46175(12) 0.31636(13) 0.0244(3) Uani 1 1 d . . . . .
H5A_1 H 0.051007 0.443298 0.253674 0.037 Uiso 1 1 calc R U . . .
H5B_1 H 0.047521 0.480528 0.362382 0.037 Uiso 1 1 calc R U . . .
H5C_1 H 0.110352 0.399946 0.325239 0.037 Uiso 1 1 calc R U . . .
C6_1 C 0.58134(11) 0.76945(11) 0.37701(10) 0.0168(2) Uani 1 1 d . . . . .
C7_1 C 0.64902(13) 0.82572(12) 0.32028(12) 0.0211(3) Uani 1 1 d . . . . .
C8_1 C 0.76420(14) 0.89452(14) 0.35747(14) 0.0294(4) Uani 1 1 d . . . . .
H8_1 H 0.811206 0.933288 0.320049 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.81103(14) 0.90733(15) 0.44714(15) 0.0322(4) Uani 1 1 d . . . . .
H9_1 H 0.888739 0.956577 0.471876 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.74495(13) 0.84844(14) 0.50149(13) 0.0274(3) Uani 1 1 d . . . . .
H10_1 H 0.778534 0.856611 0.562946 0.033 Uiso 1 1 calc R U . . .
C11_1 C 0.62966(12) 0.77722(12) 0.46729(11) 0.0207(3) Uani 1 1 d . . . . .
C12_1 C 0.60204(15) 0.81307(14) 0.22045(12) 0.0259(3) Uani 1 1 d . . . . .
H12_1 H 0.519664 0.759631 0.205694 0.031 Uiso 1 1 calc R U . . .
C13_1 C 0.6722(2) 0.7689(2) 0.15328(16) 0.0435(5) Uani 1 1 d . . . . .
H13A_1 H 0.636764 0.755793 0.089040 0.065 Uiso 1 1 calc R U . . .
H13B_1 H 0.671970 0.701252 0.163444 0.065 Uiso 1 1 calc R U . . .
H13C_1 H 0.752689 0.821369 0.164585 0.065 Uiso 1 1 calc R U . . .
C14_1 C 0.60177(17) 0.91846(16) 0.20537(14) 0.0326(4) Uani 1 1 d . . . . .
H14A_1 H 0.565159 0.905538 0.141501 0.049 Uiso 1 1 calc R U . . .
H14B_1 H 0.682129 0.970972 0.215951 0.049 Uiso 1 1 calc R U . . .
H14C_1 H 0.557839 0.946523 0.248977 0.049 Uiso 1 1 calc R U . . .
C15_1 C 0.56384(14) 0.70784(14) 0.52653(12) 0.0258(3) Uani 1 1 d . . . . .
H15_1 H 0.481936 0.665839 0.493418 0.031 Uiso 1 1 calc R U . . .
C16_1 C 0.61984(18) 0.62799(16) 0.53791(16) 0.0376(4) Uani 1 1 d . . . . .
H16A_1 H 0.622665 0.585906 0.476476 0.056 Uiso 1 1 calc R U . . .
H16B_1 H 0.573462 0.579489 0.571801 0.056 Uiso 1 1 calc R U . . .
H16C_1 H 0.699152 0.667592 0.572711 0.056 Uiso 1 1 calc R U . . .
C17_1 C 0.55999(17) 0.77394(18) 0.62224(13) 0.0348(4) Uani 1 1 d . . . . .
H17A_1 H 0.522186 0.823443 0.614903 0.052 Uiso 1 1 calc R U . . .
H17B_1 H 0.639578 0.815204 0.656075 0.052 Uiso 1 1 calc R U . . .
H17C_1 H 0.515736 0.725576 0.657133 0.052 Uiso 1 1 calc R U . . .
C18_1 C 0.12437(11) 0.67481(10) 0.41516(10) 0.0142(2) Uani 1 1 d . . . . .
C19_1 C 0.02766(12) 0.67919(12) 0.36407(11) 0.0195(3) Uani 1 1 d . . . . .
C20_1 C -0.05259(14) 0.70901(14) 0.41368(14) 0.0280(3) Uani 1 1 d . . . . .
H20_1 H -0.118008 0.712891 0.380524 0.034 Uiso 1 1 calc R U . . .
C21_1 C -0.03872(15) 0.73268(14) 0.50888(14) 0.0301(4) Uani 1 1 d . . . . .
H21_1 H -0.093387 0.753973 0.540872 0.036 Uiso 1 1 calc R U . . .
C22_1 C 0.05462(14) 0.72555(13) 0.55820(12) 0.0238(3) Uani 1 1 d . . . . .
H22_1 H 0.062773 0.741044 0.624005 0.029 Uiso 1 1 calc R U . . .
C23_1 C 0.13736(12) 0.69595(11) 0.51306(10) 0.0178(2) Uani 1 1 d . . . . .
C24_1 C 0.00627(13) 0.65309(13) 0.25908(12) 0.0239(3) Uani 1 1 d . . . . .
H24_1 H 0.070321 0.632333 0.235364 0.029 Uiso 1 1 calc R U . . .
C25_1 C -0.11011(16) 0.55789(16) 0.21716(15) 0.0363(4) Uani 1 1 d . . . . .
H25A_1 H -0.117931 0.538175 0.149227 0.054 Uiso 1 1 calc R U . . .
H25B_1 H -0.174584 0.578495 0.235719 0.054 Uiso 1 1 calc R U . . .
H25C_1 H -0.112034 0.496302 0.239807 0.054 Uiso 1 1 calc R U . . .
C26_1 C 0.00836(15) 0.75085(16) 0.22715(15) 0.0339(4) Uani 1 1 d . . . . .
H26A_1 H 0.006372 0.735386 0.159738 0.051 Uiso 1 1 calc R U . . .
H26B_1 H 0.079732 0.812929 0.258417 0.051 Uiso 1 1 calc R U . . .
H26C_1 H -0.059671 0.766976 0.242785 0.051 Uiso 1 1 calc R U . . .
C27_1 C 0.23646(13) 0.68433(13) 0.56842(11) 0.0219(3) Uani 1 1 d . . . . .
H27_1 H 0.308281 0.714484 0.541250 0.026 Uiso 1 1 calc R U . . .
C28_1 C 0.21399(17) 0.56575(15) 0.56040(14) 0.0317(4) Uani 1 1 d . . . . .
H28A_1 H 0.209748 0.528170 0.495489 0.048 Uiso 1 1 calc R U . . .
H28B_1 H 0.140194 0.532080 0.581369 0.048 Uiso 1 1 calc R U . . .
H28C_1 H 0.277695 0.561340 0.599224 0.048 Uiso 1 1 calc R U . . .
C29_1 C 0.26167(18) 0.74638(18) 0.67095(13) 0.0369(4) Uani 1 1 d . . . . .
H29A_1 H 0.274972 0.821879 0.676233 0.055 Uiso 1 1 calc R U . . .
H29B_1 H 0.331235 0.742123 0.701596 0.055 Uiso 1 1 calc R U . . .
H29C_1 H 0.194962 0.714956 0.700808 0.055 Uiso 1 1 calc R U . . .
C30_1 C 0.28720(14) 0.73027(12) 0.17210(11) 0.0206(3) Uani 1 1 d . . . . .
H30_1 H 0.289818 0.663199 0.174907 0.025 Uiso 1 1 calc R U . . .
C31_1 C 0.25431(14) 0.74105(13) 0.08777(11) 0.0231(3) Uani 1 1 d . . . . .
H31_1 H 0.235946 0.682632 0.033776 0.028 Uiso 1 1 calc R U . . .
C32_1 C 0.24724(13) 0.83891(13) 0.07984(10) 0.0200(3) Uani 1 1 d . . . . .
C33_1 C 0.28090(13) 0.92256(12) 0.16395(11) 0.0201(3) Uani 1 1 d . . . . .
H33_1 H 0.280966 0.991149 0.163434 0.024 Uiso 1 1 calc R U . . .
C34_1 C 0.31312(12) 0.90466(11) 0.24541(11) 0.0184(3) Uani 1 1 d . . . . .
H34_1 H 0.334495 0.962137 0.300529 0.022 Uiso 1 1 calc R U . . .
C35_1 C 0.17061(17) 0.76133(17) -0.08617(12) 0.0330(4) Uani 1 1 d . . . . .
H35A_1 H 0.127410 0.778061 -0.133562 0.049 Uiso 1 1 calc R U . . .
H35B_1 H 0.119809 0.695654 -0.072423 0.049 Uiso 1 1 calc R U . . .
H35C_1 H 0.238368 0.750461 -0.109257 0.049 Uiso 1 1 calc R U . . .
C36_1 C 0.20246(17) 0.94966(16) -0.01232(13) 0.0312(4) Uani 1 1 d . . . . .
H36A_1 H 0.246422 0.972048 -0.060852 0.047 Uiso 1 1 calc R U . . .
H36B_1 H 0.235392 1.005854 0.046619 0.047 Uiso 1 1 calc R U . . .
H36C_1 H 0.120686 0.938164 -0.029837 0.047 Uiso 1 1 calc R U . . .
S1_2 S 0.1344(2) 0.1751(3) 0.2011(2) 0.0187(5) Uani 0.65(3) 1 d D . P A 5
F1_2 F 0.0075(11) -0.0293(8) 0.1269(6) 0.062(2) Uani 0.65(3) 1 d D . P A 5
F2_2 F -0.0685(6) 0.0549(8) 0.2258(6) 0.0531(15) Uani 0.65(3) 1 d D . P A 5
F3_2 F 0.0720(9) 0.0138(7) 0.2723(6) 0.0569(18) Uani 0.65(3) 1 d D . P A 5
O1_2 O 0.0794(8) 0.2076(6) 0.1336(4) 0.0417(11) Uani 0.65(3) 1 d D . P A 5
O2_2 O 0.2342(8) 0.1530(11) 0.1765(7) 0.0391(15) Uani 0.65(3) 1 d D . P A 5
O3_2 O 0.1544(6) 0.2417(5) 0.2953(3) 0.0373(11) Uani 0.65(3) 1 d D . P A 5
C1_2 C 0.0300(5) 0.0453(6) 0.2060(6) 0.0283(12) Uani 0.65(3) 1 d D . P A 5
Cl1_3 Cl 0.3377(4) 0.4779(3) 0.0330(4) 0.0538(8) Uani 0.56(3) 1 d D U P B 3
Cl2_3 Cl 0.1003(4) 0.4525(5) 0.0493(6) 0.0463(9) Uani 0.56(3) 1 d D U P B 3
C1_3 C 0.1982(8) 0.3867(9) 0.0366(12) 0.059(3) Uani 0.56(3) 1 d D U P B 3
H1A_3 H 0.202018 0.355578 0.089461 0.070 Uiso 0.56(3) 1 calc R U P B 3
H1AB_3 H 0.170301 0.327204 -0.021382 0.070 Uiso 0.56(3) 1 calc R U P B 3
Cl1_4 Cl 0.5181(4) 0.1220(3) 0.0899(6) 0.0649(11) Uani 0.582(18) 1 d D U P C 1
Cl2_4 Cl 0.5934(5) 0.3534(3) 0.1385(7) 0.0696(13) Uani 0.582(18) 1 d D U P C 1
C1_4 C 0.4774(9) 0.2305(7) 0.1182(10) 0.062(2) Uani 0.582(18) 1 d D U P C 1
H1A_4 H 0.440387 0.228730 0.174592 0.075 Uiso 0.582(18) 1 calc R U P C 1
H1AB_4 H 0.418575 0.223886 0.066970 0.075 Uiso 0.582(18) 1 calc R U P C 1
Cl1_5 Cl 0.5129(6) 0.1203(5) 0.0687(6) 0.0652(13) Uani 0.418(18) 1 d D U P C 2
Cl2_5 Cl 0.5690(5) 0.3476(3) 0.0952(8) 0.0731(15) Uani 0.418(18) 1 d D U P C 2
C1_5 C 0.4698(14) 0.2278(9) 0.1039(16) 0.072(4) Uani 0.418(18) 1 d D U P C 2
H1A_5 H 0.394506 0.211500 0.065376 0.086 Uiso 0.418(18) 1 calc R U P C 2
H1AB_5 H 0.457250 0.235521 0.169235 0.086 Uiso 0.418(18) 1 calc R U P C 2
Cl1_6 Cl 0.3400(5) 0.4536(16) 0.0432(7) 0.078(2) Uani 0.44(3) 1 d D U P B 4
Cl2_6 Cl 0.1016(6) 0.4444(7) 0.0418(8) 0.0513(14) Uani 0.44(3) 1 d D U P B 4
C1_6 C 0.1932(7) 0.3743(10) 0.0186(11) 0.0315(18) Uani 0.44(3) 1 d D U P B 4
H1A_6 H 0.177551 0.320969 0.055171 0.038 Uiso 0.44(3) 1 calc R U P B 4
H1AB_6 H 0.173338 0.334021 -0.048029 0.038 Uiso 0.44(3) 1 calc R U P B 4
C1_7 C 0.0273(12) 0.0598(13) 0.2109(10) 0.036(2) Uani 0.35(3) 1 d D . P A 6
O2_7 O 0.2354(17) 0.142(2) 0.1771(14) 0.045(4) Uani 0.35(3) 1 d D . P A 6
S1_7 S 0.1408(7) 0.1749(6) 0.1893(10) 0.0375(14) Uani 0.35(3) 1 d D . P A 6
F1_7 F -0.0069(18) -0.0292(13) 0.1394(11) 0.046(2) Uani 0.35(3) 1 d D . P A 6
O3_7 O 0.1520(14) 0.2532(12) 0.2719(18) 0.070(4) Uani 0.35(3) 1 d D . P A 6
F3_7 F 0.0593(15) 0.0302(16) 0.2854(11) 0.053(3) Uani 0.35(3) 1 d D . P A 6
F2_7 F -0.0732(11) 0.0730(15) 0.2248(8) 0.045(2) Uani 0.35(3) 1 d D . P A 6
O1_7 O 0.0795(14) 0.179(2) 0.1081(17) 0.071(5) Uani 0.35(3) 1 d D . P A 6


_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
Sb1_1 Ga1_1 2.6067(4) . ?
Sb1_1 Sb1_1 2.6433(5) 2_676 ?
Ga1_1 N1_1 1.9366(11) . ?
Ga1_1 N2_1 1.9502(12) . ?
Ga1_1 N3_1 1.9909(13) . ?
N1_1 C1_1 1.3416(18) . ?
N1_1 C6_1 1.4450(17) . ?
N2_1 C3_1 1.3316(17) . ?
N2_1 C18_1 1.4386(17) . ?
N3_1 C34_1 1.3539(18) . ?
N3_1 C30_1 1.3581(19) . ?
N4_1 C32_1 1.343(2) . ?
N4_1 C36_1 1.451(2) . ?
N4_1 C35_1 1.458(2) . ?
C1_1 C2_1 1.395(2) . ?
C1_1 C4_1 1.505(2) . ?
C2_1 C3_1 1.406(2) . ?
C3_1 C5_1 1.503(2) . ?
C6_1 C7_1 1.404(2) . ?
C6_1 C11_1 1.408(2) . ?
C7_1 C8_1 1.395(2) . ?
C7_1 C12_1 1.517(2) . ?
C8_1 C9_1 1.374(3) . ?
C9_1 C10_1 1.385(3) . ?
C10_1 C11_1 1.397(2) . ?
C11_1 C15_1 1.519(2) . ?
C12_1 C14_1 1.526(3) . ?
C12_1 C13_1 1.539(3) . ?
C15_1 C17_1 1.528(3) . ?
C15_1 C16_1 1.535(3) . ?
C18_1 C19_1 1.411(2) . ?
C18_1 C23_1 1.415(2) . ?
C19_1 C20_1 1.406(2) . ?
C19_1 C24_1 1.513(2) . ?
C20_1 C21_1 1.373(3) . ?
C21_1 C22_1 1.381(3) . ?
C22_1 C23_1 1.398(2) . ?
C23_1 C27_1 1.518(2) . ?
C24_1 C26_1 1.527(2) . ?
C24_1 C25_1 1.537(2) . ?
C27_1 C29_1 1.527(2) . ?
C27_1 C28_1 1.536(2) . ?
C30_1 C31_1 1.359(2) . ?
C31_1 C32_1 1.418(2) . ?
C32_1 C33_1 1.420(2) . ?
C33_1 C34_1 1.362(2) . ?
S1_2 O1_2 1.425(5) . ?
S1_2 O2_2 1.433(5) . ?
S1_2 O3_2 1.448(4) . ?
S1_2 C1_2 1.823(5) . ?
F1_2 C1_2 1.317(7) . ?
F2_2 C1_2 1.326(6) . ?
F3_2 C1_2 1.320(7) . ?
Cl1_3 C1_3 1.757(9) . ?
Cl2_3 C1_3 1.759(9) . ?
Cl1_4 C1_4 1.723(8) . ?
Cl2_4 C1_4 1.737(8) . ?
Cl1_5 C1_5 1.738(11) . ?
Cl2_5 C1_5 1.716(11) . ?
Cl1_6 C1_6 1.724(9) . ?
Cl2_6 C1_6 1.747(9) . ?
C1_7 F1_7 1.343(11) . ?
C1_7 F2_7 1.351(11) . ?
C1_7 F3_7 1.357(11) . ?
C1_7 S1_7 1.823(12) . ?
O2_7 S1_7 1.418(10) . ?
S1_7 O3_7 1.406(9) . ?
S1_7 O1_7 1.417(9) . ?

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
Ga1_1 Sb1_1 Sb1_1 94.060(12) . 2_676 ?
N1_1 Ga1_1 N2_1 96.92(5) . . ?
N1_1 Ga1_1 N3_1 102.93(5) . . ?
N2_1 Ga1_1 N3_1 101.62(5) . . ?
N1_1 Ga1_1 Sb1_1 124.69(4) . . ?
N2_1 Ga1_1 Sb1_1 114.82(4) . . ?
N3_1 Ga1_1 Sb1_1 112.55(4) . . ?
C1_1 N1_1 C6_1 120.85(11) . . ?
C1_1 N1_1 Ga1_1 121.37(9) . . ?
C6_1 N1_1 Ga1_1 117.49(9) . . ?
C3_1 N2_1 C18_1 121.88(11) . . ?
C3_1 N2_1 Ga1_1 121.72(9) . . ?
C18_1 N2_1 Ga1_1 116.39(8) . . ?
C34_1 N3_1 C30_1 116.30(13) . . ?
C34_1 N3_1 Ga1_1 123.58(10) . . ?
C30_1 N3_1 Ga1_1 120.04(10) . . ?
C32_1 N4_1 C36_1 123.15(15) . . ?
C32_1 N4_1 C35_1 121.47(15) . . ?
C36_1 N4_1 C35_1 115.37(14) . . ?
N1_1 C1_1 C2_1 123.90(12) . . ?
N1_1 C1_1 C4_1 118.80(13) . . ?
C2_1 C1_1 C4_1 117.30(13) . . ?
C1_1 C2_1 C3_1 128.66(13) . . ?
N2_1 C3_1 C2_1 123.28(13) . . ?
N2_1 C3_1 C5_1 120.15(13) . . ?
C2_1 C3_1 C5_1 116.56(12) . . ?
C7_1 C6_1 C11_1 121.15(13) . . ?
C7_1 C6_1 N1_1 120.45(13) . . ?
C11_1 C6_1 N1_1 118.28(13) . . ?
C8_1 C7_1 C6_1 118.24(15) . . ?
C8_1 C7_1 C12_1 119.29(15) . . ?
C6_1 C7_1 C12_1 122.46(14) . . ?
C9_1 C8_1 C7_1 121.33(16) . . ?
C8_1 C9_1 C10_1 120.02(15) . . ?
C9_1 C10_1 C11_1 121.01(16) . . ?
C10_1 C11_1 C6_1 118.09(15) . . ?
C10_1 C11_1 C15_1 119.07(15) . . ?
C6_1 C11_1 C15_1 122.77(13) . . ?
C7_1 C12_1 C14_1 112.13(15) . . ?
C7_1 C12_1 C13_1 110.72(16) . . ?
C14_1 C12_1 C13_1 110.03(15) . . ?
C11_1 C15_1 C17_1 112.78(15) . . ?
C11_1 C15_1 C16_1 109.67(14) . . ?
C17_1 C15_1 C16_1 109.54(15) . . ?
C19_1 C18_1 C23_1 120.74(13) . . ?
C19_1 C18_1 N2_1 120.76(13) . . ?
C23_1 C18_1 N2_1 118.40(12) . . ?
C20_1 C19_1 C18_1 117.96(15) . . ?
C20_1 C19_1 C24_1 118.77(14) . . ?
C18_1 C19_1 C24_1 123.27(13) . . ?
C21_1 C20_1 C19_1 121.59(15) . . ?
C20_1 C21_1 C22_1 120.07(15) . . ?
C21_1 C22_1 C23_1 121.20(16) . . ?
C22_1 C23_1 C18_1 118.39(14) . . ?
C22_1 C23_1 C27_1 120.21(14) . . ?
C18_1 C23_1 C27_1 121.38(12) . . ?
C19_1 C24_1 C26_1 111.13(15) . . ?
C19_1 C24_1 C25_1 111.30(14) . . ?
C26_1 C24_1 C25_1 109.92(14) . . ?
C23_1 C27_1 C29_1 113.17(14) . . ?
C23_1 C27_1 C28_1 111.63(13) . . ?
C29_1 C27_1 C28_1 109.33(15) . . ?
N3_1 C30_1 C31_1 123.72(14) . . ?
C30_1 C31_1 C32_1 120.45(14) . . ?
N4_1 C32_1 C31_1 121.84(15) . . ?
N4_1 C32_1 C33_1 122.76(15) . . ?
C31_1 C32_1 C33_1 115.39(13) . . ?
C34_1 C33_1 C32_1 120.12(14) . . ?
N3_1 C34_1 C33_1 123.97(14) . . ?
O1_2 S1_2 O2_2 114.8(5) . . ?
O1_2 S1_2 O3_2 114.3(3) . . ?
O2_2 S1_2 O3_2 112.9(4) . . ?
O1_2 S1_2 C1_2 106.3(5) . . ?
O2_2 S1_2 C1_2 103.9(6) . . ?
O3_2 S1_2 C1_2 103.0(4) . . ?
F1_2 C1_2 F3_2 108.3(6) . . ?
F1_2 C1_2 F2_2 109.1(6) . . ?
F3_2 C1_2 F2_2 108.3(6) . . ?
F1_2 C1_2 S1_2 111.9(7) . . ?
F3_2 C1_2 S1_2 109.6(6) . . ?
F2_2 C1_2 S1_2 109.5(6) . . ?
Cl1_3 C1_3 Cl2_3 110.2(6) . . ?
Cl1_4 C1_4 Cl2_4 113.2(5) . . ?
Cl2_5 C1_5 Cl1_5 113.5(8) . . ?
Cl1_6 C1_6 Cl2_6 114.8(8) . . ?
F1_7 C1_7 F2_7 103.4(10) . . ?
F1_7 C1_7 F3_7 105.1(10) . . ?
F2_7 C1_7 F3_7 105.4(10) . . ?
F1_7 C1_7 S1_7 113.0(12) . . ?
F2_7 C1_7 S1_7 114.9(11) . . ?
F3_7 C1_7 S1_7 114.0(12) . . ?
O3_7 S1_7 O1_7 116.7(7) . . ?
O3_7 S1_7 O2_7 117.3(9) . . ?
O1_7 S1_7 O2_7 116.3(9) . . ?
O3_7 S1_7 C1_7 99.2(9) . . ?
O1_7 S1_7 C1_7 98.0(10) . . ?
O2_7 S1_7 C1_7 104.2(13) . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_117_10m

_database_code_depnum_ccdc_archive 'CCDC 2237154'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_mw_117_10m          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: diffuse scattering of the mounting material
;
# end Validation Reply Form


_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            'C60 H82 Bi F6 Ga2 N4 O6 S2'
_chemical_formula_weight         1481.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Bi Bi -4.1077 10.2566 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.384(4)
_cell_length_b                   12.297(2)
_cell_length_c                   25.544(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.543(4)
_cell_angle_gamma                90
_cell_volume                     6557(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.98

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    3.623
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            120726
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         33.353
_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             12655
_reflns_number_gt                10474
_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)+(0.0339P)²+29.9284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12655
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
Bi1 Bi 0.500000 0.81766(2) 0.750000 0.01892(4) Uani 1 2 d S T P . .
Ga2 Ga 0.49734(2) 0.70134(2) 0.66073(2) 0.01227(6) Uani 1 1 d . . . . .
S1 S 0.56726(4) 0.48277(6) 0.62751(3) 0.01897(13) Uani 1 1 d . . . . .
F1 F 0.65330(11) 0.4345(2) 0.71409(10) 0.0404(6) Uani 1 1 d . . . . .
F2 F 0.56825(11) 0.33580(16) 0.70258(10) 0.0340(5) Uani 1 1 d . . . . .
F3 F 0.63671(14) 0.31028(18) 0.65297(13) 0.0483(7) Uani 1 1 d . . . . .
O1 O 0.53812(11) 0.55493(16) 0.66278(9) 0.0191(4) Uani 1 1 d . . . . .
O2 O 0.52134(12) 0.4181(2) 0.59146(11) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.61747(11) 0.53273(18) 0.60707(10) 0.0238(5) Uani 1 1 d . . . . .
N1 N 0.42690(11) 0.6802(2) 0.59969(9) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.55176(11) 0.78346(19) 0.62386(9) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.44180(14) 0.6711(2) 0.55151(11) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.50205(14) 0.6977(2) 0.54102(11) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.510054 0.671540 0.508092 0.020 Uiso 1 1 calc R U . . .
C3 C 0.55115(13) 0.7573(2) 0.57280(11) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.39195(16) 0.6293(3) 0.50443(13) 0.0263(7) Uani 1 1 d . . . . .
H4A H 0.402423 0.654064 0.470898 0.040 Uiso 1 1 calc R U . . .
H4B H 0.349676 0.657009 0.506752 0.040 Uiso 1 1 calc R U . . .
H4C H 0.391466 0.549579 0.505168 0.040 Uiso 1 1 calc R U . . .
C5 C 0.60666(15) 0.7919(3) 0.54890(13) 0.0218(6) Uani 1 1 d . . . . .
H5A H 0.592792 0.794950 0.509750 0.033 Uiso 1 1 calc R U . . .
H5B H 0.641675 0.739339 0.558795 0.033 Uiso 1 1 calc R U . . .
H5C H 0.621541 0.863948 0.562620 0.033 Uiso 1 1 calc R U . . .
C6 C 0.36070(14) 0.6640(3) 0.60394(11) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.33830(15) 0.5580(3) 0.61022(13) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.27378(16) 0.5455(3) 0.61251(14) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.257683 0.474944 0.617161 0.035 Uiso 1 1 calc R U . . .
C9 C 0.23331(16) 0.6338(4) 0.60811(14) 0.0316(8) Uani 1 1 d . . . . .
H9 H 0.189576 0.623731 0.609218 0.038 Uiso 1 1 calc R U . . .
C10 C 0.25632(15) 0.7375(3) 0.60208(14) 0.0283(7) Uani 1 1 d . . . . .
H10 H 0.227801 0.797594 0.598763 0.034 Uiso 1 1 calc R U . . .
C11 C 0.32022(15) 0.7556(3) 0.60076(12) 0.0216(6) Uani 1 1 d . . . . .
C12 C 0.38168(17) 0.4596(3) 0.61481(15) 0.0278(7) Uani 1 1 d . . . . .
H12 H 0.421966 0.482498 0.604053 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3521(2) 0.3665(3) 0.5776(2) 0.0430(10) Uani 1 1 d . . . . .
H13A H 0.338665 0.393825 0.540856 0.065 Uiso 1 1 calc R U . . .
H13B H 0.314879 0.337410 0.589538 0.065 Uiso 1 1 calc R U . . .
H13C H 0.383964 0.308735 0.578703 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3999(2) 0.4201(4) 0.67335(18) 0.0392(9) Uani 1 1 d . . . . .
H14A H 0.361717 0.392200 0.684178 0.059 Uiso 1 1 calc R U . . .
H14B H 0.417767 0.480863 0.696686 0.059 Uiso 1 1 calc R U . . .
H14C H 0.431954 0.362080 0.676442 0.059 Uiso 1 1 calc R U . . .
C15 C 0.34357(15) 0.8708(3) 0.59489(13) 0.0236(6) Uani 1 1 d . . . . .
H15 H 0.390552 0.872494 0.611032 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3346(3) 0.9024(4) 0.53602(17) 0.0454(10) Uani 1 1 d . . . . .
H16A H 0.358297 0.851638 0.517997 0.068 Uiso 1 1 calc R U . . .
H16B H 0.350756 0.976371 0.533406 0.068 Uiso 1 1 calc R U . . .
H16C H 0.288959 0.899665 0.518807 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3115(2) 0.9547(4) 0.62447(19) 0.0417(10) Uani 1 1 d . . . . .
H17A H 0.330575 1.026312 0.621766 0.063 Uiso 1 1 calc R U . . .
H17B H 0.317680 0.933984 0.662300 0.063 Uiso 1 1 calc R U . . .
H17C H 0.265524 0.957522 0.608319 0.063 Uiso 1 1 calc R U . . .
C18 C 0.59232(13) 0.8678(2) 0.65254(11) 0.0145(5) Uani 1 1 d . . . . .
C19 C 0.64868(14) 0.8403(2) 0.68994(11) 0.0171(5) Uani 1 1 d . . . . .
C20 C 0.68229(15) 0.9232(3) 0.72122(13) 0.0241(6) Uani 1 1 d . . . . .
H20 H 0.720963 0.906274 0.746095 0.029 Uiso 1 1 calc R U . . .
C21 C 0.66055(17) 1.0294(3) 0.71684(15) 0.0289(7) Uani 1 1 d . . . . .
H21 H 0.683375 1.084369 0.739328 0.035 Uiso 1 1 calc R U . . .
C22 C 0.60537(17) 1.0552(3) 0.67951(15) 0.0263(6) Uani 1 1 d . . . . .
H22 H 0.590834 1.128444 0.676530 0.032 Uiso 1 1 calc R U . . .
C23 C 0.57063(14) 0.9766(2) 0.64623(12) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.67435(14) 0.7254(3) 0.69621(12) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.641841 0.676994 0.673422 0.024 Uiso 1 1 calc R U . . .
C25 C 0.73659(18) 0.7156(3) 0.67617(16) 0.0318(8) Uani 1 1 d . . . . .
H25A H 0.749406 0.639053 0.676556 0.048 Uiso 1 1 calc R U . . .
H25B H 0.770376 0.757671 0.699623 0.048 Uiso 1 1 calc R U . . .
H25C H 0.729831 0.743886 0.639495 0.048 Uiso 1 1 calc R U . . .
C26 C 0.68378(19) 0.6859(3) 0.75415(15) 0.0309(7) Uani 1 1 d . . . . .
H26A H 0.643125 0.691192 0.765776 0.046 Uiso 1 1 calc R U . . .
H26B H 0.716040 0.731254 0.777371 0.046 Uiso 1 1 calc R U . . .
H26C H 0.698228 0.610119 0.756449 0.046 Uiso 1 1 calc R U . . .
C27 C 0.51271(16) 1.0126(3) 0.60412(14) 0.0242(6) Uani 1 1 d . . . . .
H27 H 0.489708 0.946260 0.587306 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5347(2) 1.0784(3) 0.56020(17) 0.0400(9) Uani 1 1 d . . . . .
H28A H 0.564628 1.034681 0.544847 0.060 Uiso 1 1 calc R U . . .
H28B H 0.556120 1.145019 0.575788 0.060 Uiso 1 1 calc R U . . .
H28C H 0.497443 1.097356 0.531963 0.060 Uiso 1 1 calc R U . . .
C29 C 0.46648(19) 1.0798(3) 0.62836(19) 0.0391(9) Uani 1 1 d . . . . .
H29A H 0.427055 1.092232 0.601251 0.059 Uiso 1 1 calc R U . . .
H29B H 0.486272 1.149762 0.640589 0.059 Uiso 1 1 calc R U . . .
H29C H 0.456310 1.040578 0.658869 0.059 Uiso 1 1 calc R U . . .
C30 C 0.60879(17) 0.3860(3) 0.67789(15) 0.0270(7) 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
Bi1 Ga2 2.6817(5) 2_656 ?
Bi1 Ga2 2.6817(5) . ?
Ga2 N2 1.933(2) . ?
Ga2 N1 1.936(2) . ?
Ga2 O1 1.996(2) . ?
S1 O3 1.430(2) . ?
S1 O2 1.432(2) . ?
S1 O1 1.494(2) . ?
S1 C30 1.835(4) . ?
F1 C30 1.317(4) . ?
F2 C30 1.329(4) . ?
F3 C30 1.339(4) . ?
N1 C1 1.341(4) . ?
N1 C6 1.457(4) . ?
N2 C3 1.341(4) . ?
N2 C18 1.445(3) . ?
C1 C2 1.410(4) . ?
C1 C4 1.514(4) . ?
C2 C3 1.388(4) . ?
C3 C5 1.509(4) . ?
C6 C7 1.409(4) . ?
C6 C11 1.412(4) . ?
C7 C8 1.402(4) . ?
C7 C12 1.513(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.392(4) . ?
C11 C15 1.520(5) . ?
C12 C13 1.534(5) . ?
C12 C14 1.540(6) . ?
C15 C16 1.525(5) . ?
C15 C17 1.527(5) . ?
C18 C19 1.407(4) . ?
C18 C23 1.414(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.512(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.392(4) . ?
C23 C27 1.519(4) . ?
C24 C26 1.529(5) . ?
C24 C25 1.531(5) . ?
C27 C29 1.519(5) . ?
C27 C28 1.538(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
Ga2 Bi1 Ga2 115.54(2) 2_656 . ?
N2 Ga2 N1 97.07(10) . . ?
N2 Ga2 O1 100.25(9) . . ?
N1 Ga2 O1 99.15(10) . . ?
N2 Ga2 Bi1 103.40(7) . . ?
N1 Ga2 Bi1 128.73(7) . . ?
O1 Ga2 Bi1 122.02(6) . . ?
O3 S1 O2 117.90(15) . . ?
O3 S1 O1 114.17(13) . . ?
O2 S1 O1 113.56(14) . . ?
O3 S1 C30 104.32(15) . . ?
O2 S1 C30 104.53(17) . . ?
O1 S1 C30 99.45(14) . . ?
S1 O1 Ga2 139.21(14) . . ?
C1 N1 C6 119.0(2) . . ?
C1 N1 Ga2 116.87(19) . . ?
C6 N1 Ga2 123.85(18) . . ?
C3 N2 C18 122.9(2) . . ?
C3 N2 Ga2 117.95(18) . . ?
C18 N2 Ga2 119.10(17) . . ?
N1 C1 C2 124.3(3) . . ?
N1 C1 C4 119.4(3) . . ?
C2 C1 C4 116.3(3) . . ?
C3 C2 C1 128.1(3) . . ?
N2 C3 C2 122.8(3) . . ?
N2 C3 C5 118.9(3) . . ?
C2 C3 C5 118.3(3) . . ?
C7 C6 C11 121.7(3) . . ?
C7 C6 N1 119.7(3) . . ?
C11 C6 N1 118.6(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 120.1(3) . . ?
C6 C7 C12 122.0(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 120.1(3) . . ?
C9 C10 C11 121.5(3) . . ?
C10 C11 C6 117.6(3) . . ?
C10 C11 C15 119.8(3) . . ?
C6 C11 C15 122.6(3) . . ?
C7 C12 C13 112.7(3) . . ?
C7 C12 C14 110.4(3) . . ?
C13 C12 C14 110.5(3) . . ?
C11 C15 C16 111.2(3) . . ?
C11 C15 C17 112.8(3) . . ?
C16 C15 C17 110.0(3) . . ?
C19 C18 C23 121.1(3) . . ?
C19 C18 N2 120.2(2) . . ?
C23 C18 N2 118.4(2) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C24 119.5(3) . . ?
C18 C19 C24 122.3(3) . . ?
C21 C20 C19 121.5(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 121.6(3) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 118.3(3) . . ?
C18 C23 C27 123.6(3) . . ?
C19 C24 C26 111.6(3) . . ?
C19 C24 C25 111.1(3) . . ?
C26 C24 C25 110.9(3) . . ?
C29 C27 C23 111.9(3) . . ?
C29 C27 C28 109.9(3) . . ?
C23 C27 C28 109.8(3) . . ?
F1 C30 F2 108.9(3) . . ?
F1 C30 F3 108.7(3) . . ?
F2 C30 F3 107.9(3) . . ?
F1 C30 S1 111.4(2) . . ?
F2 C30 S1 111.6(2) . . ?
F3 C30 S1 108.4(3) . . ?

_refine_diff_density_max         1.889
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_132_2m

_database_code_depnum_ccdc_archive 'CCDC 2237148'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_mw_132_2m           
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: diffuse scattering of the mounting material and ice
;
# end Validation Reply Form 
_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            'C78 H110 Bi2 Cl8 F6 Ga2 N8 O6 S2'
_chemical_formula_weight         2274.85

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'
Bi Bi -4.1077 10.2566 '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'
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'
S S 0.1246 0.1234 '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                   12.4333(11)
_cell_length_b                   13.8507(12)
_cell_length_c                   14.9370(13)
_cell_angle_alpha                102.794(4)
_cell_angle_beta                 93.662(4)
_cell_angle_gamma                110.684(4)
_cell_volume                     2318.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      31.30

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    4.698
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            190248
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         33.630
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18151
_reflns_number_gt                15564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The dichloromethane molecules are disordered over two positions each. Their
 bond lengths and angles were restrained to be equal (SADI) and RIGU restraints
 were applied to their 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)+(0.0272P)²+1.3944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18151
_refine_ls_number_parameters     573
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.38467(2) 0.94809(2) 0.51353(2) 0.01858(2) Uani 1 1 d . . . . .
Ga1 Ga 0.35073(2) 0.77850(2) 0.37051(2) 0.01163(4) Uani 1 1 d . . . . .
N1 N 0.21425(14) 0.65133(12) 0.36695(11) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.45677(14) 0.70495(13) 0.34388(11) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.09489(19) 0.45889(16) 0.31474(16) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.050637 0.442525 0.252943 0.032 Uiso 1 1 calc R U . . .
H1B H 0.048960 0.475974 0.362339 0.032 Uiso 1 1 calc R U . . .
H1C H 0.111983 0.396781 0.321508 0.032 Uiso 1 1 calc R U . . .
C2 C 0.20721(18) 0.55324(15) 0.32615(13) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.30127(18) 0.53117(15) 0.29199(14) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.282780 0.460683 0.254498 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41775(18) 0.59891(15) 0.30586(13) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.5041(2) 0.54920(18) 0.27587(16) 0.0229(4) Uani 1 1 d . . . . .
H5A H 0.464304 0.471307 0.254851 0.034 Uiso 1 1 calc R U . . .
H5B H 0.565529 0.567734 0.328415 0.034 Uiso 1 1 calc R U . . .
H5C H 0.538702 0.576255 0.224848 0.034 Uiso 1 1 calc R U . . .
C6 C 0.12154(18) 0.66999(15) 0.41277(14) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.13544(18) 0.69273(15) 0.51022(14) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.0529(2) 0.72277(16) 0.55503(15) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.061220 0.738977 0.620920 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0407(2) 0.72947(18) 0.50562(17) 0.0250(4) Uani 1 1 d . . . . .
H9 H -0.095636 0.750763 0.537604 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0547(2) 0.70534(18) 0.41013(17) 0.0232(4) Uani 1 1 d . . . . .
H10 H -0.120056 0.709206 0.376795 0.028 Uiso 1 1 calc R U . . .
C11 C 0.02577(18) 0.67516(16) 0.36106(15) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.23490(19) 0.68096(17) 0.56594(14) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.306806 0.710764 0.538424 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2128(2) 0.56331(19) 0.55942(17) 0.0272(5) Uani 1 1 d . . . . .
H13A H 0.209796 0.525873 0.494860 0.041 Uiso 1 1 calc R U . . .
H13B H 0.138629 0.530009 0.580260 0.041 Uiso 1 1 calc R U . . .
H13C H 0.275963 0.558847 0.598990 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2591(2) 0.7425(2) 0.66856(16) 0.0298(5) Uani 1 1 d . . . . .
H14A H 0.267773 0.816645 0.673289 0.045 Uiso 1 1 calc R U . . .
H14B H 0.330942 0.741383 0.698579 0.045 Uiso 1 1 calc R U . . .
H14C H 0.194110 0.708779 0.699441 0.045 Uiso 1 1 calc R U . . .
C15 C 0.00395(19) 0.64826(17) 0.25532(15) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.067966 0.627136 0.231529 0.025 Uiso 1 1 calc R U . . .
C16 C -0.1120(2) 0.5539(2) 0.21512(18) 0.0305(5) Uani 1 1 d . . . . .
H16A H -0.120717 0.534717 0.147113 0.046 Uiso 1 1 calc R U . . .
H16B H -0.176375 0.574367 0.234784 0.046 Uiso 1 1 calc R U . . .
H16C H -0.112888 0.492507 0.237817 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0056(2) 0.7454(2) 0.22169(18) 0.0283(5) Uani 1 1 d . . . . .
H17A H 0.004713 0.729905 0.154316 0.042 Uiso 1 1 calc R U . . .
H17B H 0.076122 0.807299 0.252723 0.042 Uiso 1 1 calc R U . . .
H17C H -0.063134 0.761143 0.236513 0.042 Uiso 1 1 calc R U . . .
C18 C 0.57981(17) 0.76643(15) 0.37468(14) 0.0158(3) Uani 1 1 d . . . . .
C19 C 0.64775(18) 0.82336(17) 0.31769(15) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.7628(2) 0.89030(18) 0.35430(17) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.810005 0.929107 0.316662 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8096(2) 0.90140(19) 0.44403(18) 0.0258(5) Uani 1 1 d . . . . .
H21 H 0.887390 0.949252 0.468297 0.031 Uiso 1 1 calc R U . . .
C22 C 0.74292(19) 0.84266(18) 0.49865(17) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.776045 0.850014 0.560079 0.028 Uiso 1 1 calc R U . . .
C23 C 0.62802(18) 0.77291(16) 0.46504(15) 0.0179(4) Uani 1 1 d . . . . .
C24 C 0.6006(2) 0.81282(19) 0.21822(15) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.518534 0.759670 0.203773 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6708(3) 0.7706(2) 0.14974(19) 0.0381(6) Uani 1 1 d . . . . .
H25A H 0.633489 0.756748 0.085916 0.057 Uiso 1 1 calc R U . . .
H25B H 0.673634 0.704208 0.160409 0.057 Uiso 1 1 calc R U . . .
H25C H 0.750129 0.824074 0.159215 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5991(2) 0.9188(2) 0.20513(18) 0.0298(5) Uani 1 1 d . . . . .
H26A H 0.560654 0.907438 0.142215 0.045 Uiso 1 1 calc R U . . .
H26B H 0.679178 0.970712 0.214088 0.045 Uiso 1 1 calc R U . . .
H26C H 0.556578 0.946217 0.250699 0.045 Uiso 1 1 calc R U . . .
C27 C 0.56161(19) 0.70364(19) 0.52509(15) 0.0224(4) Uani 1 1 d . . . . .
H27 H 0.480110 0.661880 0.492116 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6187(2) 0.6243(2) 0.53763(19) 0.0319(5) Uani 1 1 d . . . . .
H28A H 0.620569 0.581238 0.476527 0.048 Uiso 1 1 calc R U . . .
H28B H 0.573446 0.577171 0.573394 0.048 Uiso 1 1 calc R U . . .
H28C H 0.698246 0.663839 0.570932 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5568(2) 0.7695(2) 0.62020(17) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.520303 0.819834 0.612135 0.045 Uiso 1 1 calc R U . . .
H29B H 0.635934 0.809204 0.654350 0.045 Uiso 1 1 calc R U . . .
H29C H 0.511020 0.721682 0.655193 0.045 Uiso 1 1 calc R U . . .
N1_1 N 0.31357(15) 0.80651(13) 0.24853(11) 0.0152(3) Uani 1 1 d . . . . .
N2_1 N 0.20742(17) 0.85010(16) -0.00569(13) 0.0228(4) Uani 1 1 d . . . . .
C1_1 C 0.30995(18) 0.90099(15) 0.24118(14) 0.0172(4) Uani 1 1 d . . . . .
H1_1 H 0.331074 0.957638 0.296265 0.021 Uiso 1 1 calc R U . . .
C2_1 C 0.27800(19) 0.92017(16) 0.16002(14) 0.0189(4) Uani 1 1 d . . . . .
H2_1 H 0.278029 0.988681 0.159648 0.023 Uiso 1 1 calc R U . . .
C3_1 C 0.24467(18) 0.83786(17) 0.07602(14) 0.0181(4) Uani 1 1 d . . . . .
C4_1 C 0.2520(2) 0.73972(17) 0.08352(15) 0.0205(4) Uani 1 1 d . . . . .
H4_1 H 0.233923 0.682144 0.029521 0.025 Uiso 1 1 calc R U . . .
C5_1 C 0.28488(19) 0.72810(16) 0.16815(14) 0.0187(4) Uani 1 1 d . . . . .
H5_1 H 0.287884 0.661229 0.170975 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.2000(2) 0.9500(2) -0.01570(17) 0.0280(5) Uani 1 1 d . . . . .
H6A_1 H 0.247022 0.974782 -0.062334 0.042 Uiso 1 1 calc R U . . .
H6B_1 H 0.229317 1.004145 0.044059 0.042 Uiso 1 1 calc R U . . .
H6C_1 H 0.118734 0.938357 -0.035556 0.042 Uiso 1 1 calc R U . . .
C7_1 C 0.1692(2) 0.7627(2) -0.08999(16) 0.0290(5) Uani 1 1 d . . . . .
H7A_1 H 0.133738 0.783280 -0.139351 0.044 Uiso 1 1 calc R U . . .
H7B_1 H 0.111952 0.699063 -0.077851 0.044 Uiso 1 1 calc R U . . .
H7C_1 H 0.236298 0.746841 -0.109512 0.044 Uiso 1 1 calc R U . . .
S1_2 S 0.86321(5) 0.82642(4) 0.79867(4) 0.02230(10) Uani 1 1 d . . . . .
F1_2 F 1.06903(15) 0.94065(16) 0.76964(14) 0.0475(4) Uani 1 1 d . . . . .
F2_2 F 0.99684(17) 1.02967(13) 0.86610(13) 0.0495(5) Uani 1 1 d . . . . .
F3_2 F 0.93080(18) 0.98480(15) 0.72073(14) 0.0513(5) Uani 1 1 d . . . . .
O1_2 O 0.76517(16) 0.85302(15) 0.82227(15) 0.0359(4) Uani 1 1 d . . . . .
O2_2 O 0.8454(2) 0.75926(16) 0.70626(15) 0.0438(5) Uani 1 1 d . . . . .
O3_2 O 0.92111(18) 0.79893(19) 0.86931(17) 0.0471(6) Uani 1 1 d . . . . .
C1_2 C 0.9697(2) 0.9519(2) 0.78878(18) 0.0296(5) Uani 1 1 d . . . . .
Cl1_3 Cl 0.6603(5) 0.5229(5) 0.9672(5) 0.0424(14) Uani 0.54(5) 1 d D . P A 1
Cl2_3 Cl 0.8986(4) 0.5499(3) 0.9529(2) 0.0291(14) Uani 0.54(5) 1 d D . P A 1
C1_3 C 0.8009(8) 0.6165(8) 0.9760(15) 0.029(2) Uani 0.54(5) 1 d D . P A 1
H1A_3 H 0.825603 0.665562 1.039215 0.034 Uiso 0.54(5) 1 calc R U P A 1
H1AB_3 H 0.801881 0.659444 0.930904 0.034 Uiso 0.54(5) 1 calc R U P A 1
Cl1_4 Cl 0.4851(5) 0.8848(4) 0.9149(5) 0.0633(12) Uani 0.65(2) 1 d D . P B 3
Cl2_4 Cl 0.4287(6) 0.6573(3) 0.8930(8) 0.0722(13) Uani 0.65(2) 1 d D . P B 3
C1_4 C 0.5289(10) 0.7784(7) 0.8816(11) 0.055(3) Uani 0.65(2) 1 d D . P B 3
H1A_4 H 0.604322 0.794997 0.919835 0.066 Uiso 0.65(2) 1 calc R U P B 3
H1AB_4 H 0.541232 0.769945 0.815967 0.066 Uiso 0.65(2) 1 calc R U P B 3
Cl1_5 Cl 0.6614(7) 0.544(2) 0.9595(10) 0.073(3) Uani 0.46(5) 1 d D . P A 2
Cl2_5 Cl 0.8999(7) 0.5526(6) 0.9534(5) 0.059(3) Uani 0.46(5) 1 d D . P A 2
C1_5 C 0.8073(13) 0.6234(15) 0.965(2) 0.048(5) Uani 0.46(5) 1 d D . P A 2
H1A_5 H 0.833818 0.678378 1.025161 0.057 Uiso 0.46(5) 1 calc R U P A 2
H1AB_5 H 0.813958 0.660942 0.915078 0.057 Uiso 0.46(5) 1 calc R U P A 2
Cl1_6 Cl 0.4009(9) 0.6438(7) 0.8578(9) 0.0502(18) Uani 0.35(2) 1 d D . P B 4
Cl2_6 Cl 0.4806(9) 0.8730(8) 0.9288(6) 0.0534(17) Uani 0.35(2) 1 d D . P B 4
C1_6 C 0.5209(15) 0.7640(13) 0.893(2) 0.053(5) Uani 0.35(2) 1 d D . P B 4
H1A_6 H 0.572211 0.761174 0.945261 0.064 Uiso 0.35(2) 1 calc R U P B 4
H1AB_6 H 0.565610 0.773502 0.841218 0.064 Uiso 0.35(2) 1 calc R U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Ga1 2.6873(3) . ?
Bi1 Bi1 2.8193(3) 2_676 ?
Ga1 N2 1.9418(16) . ?
Ga1 N1 1.9546(16) . ?
Ga1 N1_1 2.0039(17) . ?
N1 C2 1.329(2) . ?
N1 C6 1.448(3) . ?
N2 C4 1.344(2) . ?
N2 C18 1.447(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.509(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.523(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.402(3) . ?
C11 C15 1.523(3) . ?
C12 C14 1.532(3) . ?
C12 C13 1.533(3) . ?
C15 C17 1.531(3) . ?
C15 C16 1.535(3) . ?
C18 C19 1.407(3) . ?
C18 C23 1.412(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.518(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.524(3) . ?
C24 C26 1.530(3) . ?
C24 C25 1.536(3) . ?
C27 C29 1.526(3) . ?
C27 C28 1.540(3) . ?
N1_1 C1_1 1.353(2) . ?
N1_1 C5_1 1.357(3) . ?
N2_1 C3_1 1.345(3) . ?
N2_1 C7_1 1.456(3) . ?
N2_1 C6_1 1.458(3) . ?
C1_1 C2_1 1.362(3) . ?
C2_1 C3_1 1.419(3) . ?
C3_1 C4_1 1.422(3) . ?
C4_1 C5_1 1.364(3) . ?
S1_2 O3_2 1.432(2) . ?
S1_2 O1_2 1.4355(19) . ?
S1_2 O2_2 1.437(2) . ?
S1_2 C1_2 1.819(3) . ?
F1_2 C1_2 1.339(3) . ?
F2_2 C1_2 1.323(3) . ?
F3_2 C1_2 1.332(3) . ?
Cl1_3 C1_3 1.746(9) . ?
Cl2_3 C1_3 1.774(7) . ?
Cl1_4 C1_4 1.729(9) . ?
Cl2_4 C1_4 1.752(9) . ?
Cl1_5 C1_5 1.742(11) . ?
Cl2_5 C1_5 1.751(12) . ?
Cl1_6 C1_6 1.741(13) . ?
Cl2_6 C1_6 1.739(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
Ga1 Bi1 Bi1 92.122(8) . 2_676 ?
N2 Ga1 N1 96.32(7) . . ?
N2 Ga1 N1_1 102.79(7) . . ?
N1 Ga1 N1_1 101.23(7) . . ?
N2 Ga1 Bi1 126.56(5) . . ?
N1 Ga1 Bi1 114.79(5) . . ?
N1_1 Ga1 Bi1 111.51(5) . . ?
C2 N1 C6 121.74(16) . . ?
C2 N1 Ga1 122.21(13) . . ?
C6 N1 Ga1 116.04(12) . . ?
C4 N2 C18 120.53(16) . . ?
C4 N2 Ga1 121.65(14) . . ?
C18 N2 Ga1 117.55(12) . . ?
N1 C2 C3 123.16(18) . . ?
N1 C2 C1 120.23(18) . . ?
C3 C2 C1 116.61(17) . . ?
C4 C3 C2 128.59(18) . . ?
N2 C4 C3 123.85(18) . . ?
N2 C4 C5 118.79(18) . . ?
C3 C4 C5 117.36(17) . . ?
C7 C6 C11 121.32(18) . . ?
C7 C6 N1 118.13(18) . . ?
C11 C6 N1 120.27(17) . . ?
C8 C7 C6 118.17(19) . . ?
C8 C7 C12 120.34(18) . . ?
C6 C7 C12 121.45(18) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 121.3(2) . . ?
C10 C11 C6 117.81(19) . . ?
C10 C11 C15 118.38(19) . . ?
C6 C11 C15 123.80(18) . . ?
C7 C12 C14 113.10(18) . . ?
C7 C12 C13 111.62(18) . . ?
C14 C12 C13 108.99(19) . . ?
C11 C15 C17 111.13(19) . . ?
C11 C15 C16 111.28(18) . . ?
C17 C15 C16 109.96(19) . . ?
C19 C18 C23 121.06(19) . . ?
C19 C18 N2 120.41(18) . . ?
C23 C18 N2 118.42(17) . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 C24 119.49(19) . . ?
C18 C19 C24 122.31(19) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 C22 119.9(2) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 118.17(19) . . ?
C22 C23 C27 119.01(19) . . ?
C18 C23 C27 122.77(18) . . ?
C19 C24 C26 111.68(19) . . ?
C19 C24 C25 111.0(2) . . ?
C26 C24 C25 110.2(2) . . ?
C23 C27 C29 112.59(19) . . ?
C23 C27 C28 109.52(19) . . ?
C29 C27 C28 109.55(19) . . ?
C1_1 N1_1 C5_1 116.18(17) . . ?
C1_1 N1_1 Ga1 123.00(14) . . ?
C5_1 N1_1 Ga1 120.75(13) . . ?
C3_1 N2_1 C7_1 121.66(19) . . ?
C3_1 N2_1 C6_1 122.72(19) . . ?
C7_1 N2_1 C6_1 115.60(18) . . ?
N1_1 C1_1 C2_1 124.29(19) . . ?
C1_1 C2_1 C3_1 119.99(18) . . ?
N2_1 C3_1 C2_1 122.96(19) . . ?
N2_1 C3_1 C4_1 121.48(19) . . ?
C2_1 C3_1 C4_1 115.55(18) . . ?
C5_1 C4_1 C3_1 120.12(19) . . ?
N1_1 C5_1 C4_1 123.82(18) . . ?
O3_2 S1_2 O1_2 115.77(14) . . ?
O3_2 S1_2 O2_2 115.18(14) . . ?
O1_2 S1_2 O2_2 114.26(13) . . ?
O3_2 S1_2 C1_2 103.98(12) . . ?
O1_2 S1_2 C1_2 103.62(12) . . ?
O2_2 S1_2 C1_2 101.47(13) . . ?
F2_2 C1_2 F3_2 107.6(2) . . ?
F2_2 C1_2 F1_2 106.7(2) . . ?
F3_2 C1_2 F1_2 107.5(2) . . ?
F2_2 C1_2 S1_2 112.84(18) . . ?
F3_2 C1_2 S1_2 111.14(18) . . ?
F1_2 C1_2 S1_2 110.75(18) . . ?
Cl1_3 C1_3 Cl2_3 109.8(6) . . ?
Cl1_4 C1_4 Cl2_4 113.5(6) . . ?
Cl1_5 C1_5 Cl2_5 114.3(10) . . ?
Cl2_6 C1_6 Cl1_6 112.2(9) . . ?

_refine_diff_density_max         1.550
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_155_3m

_database_code_depnum_ccdc_archive 'CCDC 2237149'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mw_155_3m           
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From C18             2.83 eA-3  
RESPONSE: Possibly the Ga position of a minor disorder of too 
small occupancy to be refined.
;
# end Validation Reply Form 
_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            'C118 H90 B2 F44 Ga2 N4 Sb2'
_chemical_formula_weight         2804.49

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   14.5284(17)
_cell_length_b                   14.8141(16)
_cell_length_c                   15.7805(18)
_cell_angle_alpha                66.932(5)
_cell_angle_beta                 67.280(5)
_cell_angle_gamma                74.700(5)
_cell_volume                     2856.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      36.24

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    1.057
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
 Crystal faces:

     H       K       L      d(mm)

  -1.000   0.000   0.000   0.11600
   1.000   0.000   0.000   0.11200
  -1.000   0.000   1.000   0.10600
  -1.000  -1.000   0.000   0.14700
   1.000   1.000  -1.000   0.18300
   0.000   0.000  -1.000   0.17400
   0.000   0.000   1.000   0.07700
  -1.000  -1.000  -1.000   0.16000
  -1.000   0.000  -1.000   0.14600
   0.000   1.000   0.000   0.21600
  -1.000   1.000   0.000   0.16200
  -1.000   1.000   1.000   0.14200
   1.000   0.000   2.000   0.12200
   2.000  -1.000   2.000   0.18500
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            296022
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         36.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27796
_reflns_number_gt                22251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group and the solvent molecule are disordered over two positions.
 The bond lengths and angles of the solvent's phenyl ring were restrained to be
 equal (SADI) and RIGU restraints were applied to all displacement parameters
 of the solvent molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+3.1341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27796
_refine_ls_number_parameters     888
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.50583(2) 0.05691(2) 0.54453(2) 0.02488(3) Uani 1 1 d . . . . .
Ga1 Ga 0.38933(2) 0.19292(2) 0.45998(2) 0.01706(3) Uani 1 1 d . . . . .
N1 N 0.36518(9) 0.31897(8) 0.47063(9) 0.01693(18) Uani 1 1 d . . . . .
N2 N 0.31437(9) 0.21570(8) 0.37899(9) 0.01633(18) Uani 1 1 d . . . . .
C1 C 0.30711(10) 0.39538(9) 0.42745(10) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.25849(11) 0.38677(9) 0.37029(10) 0.0184(2) Uani 1 1 d . . . . .
H2 H 0.216734 0.444499 0.345215 0.022 Uiso 1 1 calc R U . . .
C3 C 0.26303(10) 0.30458(10) 0.34502(10) 0.0169(2) Uani 1 1 d . . . . .
C4 C 0.29526(13) 0.49349(11) 0.44022(13) 0.0260(3) Uani 1 1 d . . . . .
H4A H 0.361842 0.512719 0.421055 0.039 Uiso 1 1 calc R U . . .
H4B H 0.259283 0.488151 0.508494 0.039 Uiso 1 1 calc R U . . .
H4C H 0.256910 0.543640 0.399434 0.039 Uiso 1 1 calc R U . . .
C5 C 0.21093(12) 0.31675(11) 0.27504(11) 0.0221(2) Uani 1 1 d . . . . .
H5A H 0.169370 0.381521 0.263706 0.033 Uiso 1 1 calc R U . . .
H5B H 0.168078 0.264425 0.302202 0.033 Uiso 1 1 calc R U . . .
H5C H 0.261249 0.312276 0.213409 0.033 Uiso 1 1 calc R U . . .
C6 C 0.41822(10) 0.32237(9) 0.53000(10) 0.0156(2) Uani 1 1 d . . . . .
C7 C 0.51988(11) 0.34079(10) 0.48354(10) 0.0185(2) Uani 1 1 d . . . . .
C8 C 0.57722(11) 0.32236(11) 0.54351(11) 0.0211(2) Uani 1 1 d . . . . .
H8 H 0.645632 0.333790 0.515108 0.025 Uiso 1 1 calc R U . . .
C9 C 0.53595(12) 0.28772(12) 0.64367(11) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.576728 0.273779 0.683187 0.028 Uiso 1 1 calc R U . . .
C10 C 0.43567(12) 0.27323(12) 0.68667(11) 0.0226(2) Uani 1 1 d . . . . .
H10 H 0.408058 0.250427 0.755512 0.027 Uiso 1 1 calc R U . . .
C11 C 0.37451(11) 0.29171(10) 0.63012(10) 0.0193(2) Uani 1 1 d . . . . .
C12 C 0.56794(12) 0.37682(13) 0.37407(12) 0.0257(3) Uani 1 1 d . . . . .
H12 H 0.514058 0.393902 0.343550 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6465(2) 0.29691(18) 0.33875(18) 0.0536(7) Uani 1 1 d . . . . .
H13A H 0.615077 0.237611 0.359262 0.080 Uiso 1 1 calc R U . . .
H13B H 0.700945 0.280482 0.366624 0.080 Uiso 1 1 calc R U . . .
H13C H 0.674103 0.321321 0.267692 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6174(2) 0.46929(15) 0.34055(15) 0.0414(5) Uani 1 1 d . . . . .
H14A H 0.675541 0.452103 0.363471 0.062 Uiso 1 1 calc R U . . .
H14B H 0.568669 0.519102 0.367249 0.062 Uiso 1 1 calc R U . . .
H14C H 0.639621 0.496037 0.269414 0.062 Uiso 1 1 calc R U . . .
C15 C 0.26453(12) 0.27562(14) 0.67840(12) 0.0265(3) Uani 1 1 d . . . . .
H15 H 0.228931 0.313055 0.629162 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2527(2) 0.1664(2) 0.7118(2) 0.0584(8) Uani 1 1 d . . . . .
H16A H 0.181143 0.158421 0.742060 0.088 Uiso 1 1 calc R U . . .
H16B H 0.288416 0.127749 0.759057 0.088 Uiso 1 1 calc R U . . .
H16C H 0.281059 0.142824 0.655642 0.088 Uiso 1 1 calc R U . . .
C17 C 0.21308(16) 0.3136(2) 0.76456(19) 0.0474(6) Uani 1 1 d . . . . .
H17A H 0.244588 0.275811 0.815285 0.071 Uiso 1 1 calc R U . . .
H17B H 0.141525 0.305650 0.790378 0.071 Uiso 1 1 calc R U . . .
H17C H 0.219996 0.383796 0.743491 0.071 Uiso 1 1 calc R U . . .
C18 C 0.32450(10) 0.13450(9) 0.34538(10) 0.0162(2) Uani 1 1 d . . . . .
C19 C 0.40206(12) 0.12909(11) 0.26028(10) 0.0206(2) Uani 1 1 d . . . . .
C20 C 0.41528(13) 0.04672(12) 0.23218(12) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.467447 0.040831 0.174618 0.029 Uiso 1 1 calc R U . . .
C21 C 0.35313(13) -0.02614(11) 0.28741(13) 0.0252(3) Uani 1 1 d . . . . .
H21 H 0.362488 -0.081201 0.266925 0.030 Uiso 1 1 calc R U . . .
C22 C 0.27814(14) -0.01996(13) 0.37139(14) 0.0287(3) Uani 1 1 d . . . . .
H22 H 0.236723 -0.071224 0.408682 0.034 Uiso 1 1 calc R U . . .
C23 C 0.26165(12) 0.06059(12) 0.40300(13) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.47268(16) 0.20707(15) 0.20091(12) 0.0334(4) Uani 1 1 d . . . . .
H24 H 0.447111 0.262290 0.228988 0.040 Uiso 1 1 calc R U . . .
C25 C 0.57866(19) 0.1638(2) 0.20866(14) 0.0523(7) Uani 1 1 d . . . . .
H25A H 0.575287 0.139037 0.277058 0.079 Uiso 1 1 calc R U . . .
H25B H 0.622997 0.215438 0.172163 0.079 Uiso 1 1 calc R U . . .
H25C H 0.605305 0.109254 0.181700 0.079 Uiso 1 1 calc R U . . .
C26 C 0.47630(16) 0.25007(15) 0.09454(12) 0.0337(4) Uani 1 1 d . . . . .
H26A H 0.408558 0.279635 0.090865 0.051 Uiso 1 1 calc R U . . .
H26B H 0.501089 0.197202 0.065379 0.051 Uiso 1 1 calc R U . . .
H26C H 0.521567 0.300944 0.059184 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1673(4) 0.0793(4) 0.4846(4) 0.0270(8) Uani 0.521(10) 1 d . . P A 1
H27 H 0.168462 0.143314 0.491316 0.032 Uiso 0.521(10) 1 calc R U P A 1
C28 C 0.1752(4) -0.0037(7) 0.5777(4) 0.0513(16) Uani 0.521(10) 1 d . . P A 1
H28A H 0.119890 0.009374 0.633380 0.077 Uiso 0.521(10) 1 calc R U P A 1
H28B H 0.239681 -0.006845 0.585906 0.077 Uiso 0.521(10) 1 calc R U P A 1
H28C H 0.171253 -0.066862 0.573817 0.077 Uiso 0.521(10) 1 calc R U P A 1
C29 C 0.0683(3) 0.0853(5) 0.4685(4) 0.0424(12) Uani 0.521(10) 1 d . . P A 1
H29A H 0.011635 0.096245 0.524272 0.064 Uiso 0.521(10) 1 calc R U P A 1
H29B H 0.065779 0.023160 0.461507 0.064 Uiso 0.521(10) 1 calc R U P A 1
H29C H 0.063993 0.140259 0.409377 0.064 Uiso 0.521(10) 1 calc R U P A 1
C27' C 0.1895(4) 0.0554(4) 0.5066(4) 0.0258(9) Uani 0.479(10) 1 d . . P A 2
H27' H 0.218342 0.088110 0.533672 0.031 Uiso 0.479(10) 1 calc R U P A 2
C28' C 0.1690(4) -0.0466(4) 0.5800(4) 0.0369(11) Uani 0.479(10) 1 d . . P A 2
H28D H 0.123926 -0.039872 0.642694 0.055 Uiso 0.479(10) 1 calc R U P A 2
H28E H 0.232574 -0.086594 0.587623 0.055 Uiso 0.479(10) 1 calc R U P A 2
H28F H 0.137222 -0.079019 0.556893 0.055 Uiso 0.479(10) 1 calc R U P A 2
C29' C 0.0903(4) 0.1187(4) 0.4939(5) 0.053(2) Uani 0.479(10) 1 d . . P A 2
H29D H 0.039841 0.113313 0.557966 0.079 Uiso 0.479(10) 1 calc R U P A 2
H29E H 0.066365 0.095200 0.457086 0.079 Uiso 0.479(10) 1 calc R U P A 2
H29F H 0.101510 0.188021 0.458737 0.079 Uiso 0.479(10) 1 calc R U P A 2
F12_1 F 0.01209(8) 0.67866(8) 0.26361(8) 0.0289(2) Uani 1 1 d . . . . .
F13_1 F -0.07359(8) 0.59086(9) 0.44952(9) 0.0353(2) Uani 1 1 d . . . . .
F14_1 F -0.00801(9) 0.60019(10) 0.58615(8) 0.0370(3) Uani 1 1 d . . . . .
F15_1 F 0.15071(8) 0.69992(9) 0.52770(8) 0.0315(2) Uani 1 1 d . . . . .
F16_1 F 0.24206(7) 0.78514(7) 0.34011(7) 0.02241(16) Uani 1 1 d . . . . .
F22_1 F 0.21235(8) 0.59148(7) 0.18008(8) 0.02607(18) Uani 1 1 d . . . . .
F23_1 F 0.37692(9) 0.46020(7) 0.15094(8) 0.0315(2) Uani 1 1 d . . . . .
F24_1 F 0.55801(9) 0.50124(8) 0.12907(9) 0.0327(2) Uani 1 1 d . . . . .
F25_1 F 0.57170(7) 0.68212(8) 0.12730(8) 0.02596(18) Uani 1 1 d . . . . .
F26_1 F 0.41244(7) 0.81670(6) 0.14797(7) 0.01932(15) Uani 1 1 d . . . . .
F32_1 F -0.00369(8) 0.89219(8) 0.18474(10) 0.0363(3) Uani 1 1 d . . . . .
F33_1 F -0.10327(10) 0.93192(10) 0.06017(13) 0.0561(4) Uani 1 1 d . . . . .
F34_1 F -0.01470(15) 0.87349(12) -0.10040(14) 0.0687(6) Uani 1 1 d . . . . .
F35_1 F 0.17174(14) 0.76758(12) -0.12845(11) 0.0548(4) Uani 1 1 d . . . . .
F36_1 F 0.26971(9) 0.72328(9) -0.00504(8) 0.0309(2) Uani 1 1 d . . . . .
F42_1 F 0.32863(8) 0.90065(8) -0.00477(7) 0.02689(18) Uani 1 1 d . . . . .
F43_1 F 0.36484(10) 1.08602(9) -0.06378(9) 0.0387(3) Uani 1 1 d . . . . .
F44_1 F 0.26997(10) 1.19983(8) 0.05477(10) 0.0396(3) Uani 1 1 d . . . . .
F45_1 F 0.13447(9) 1.12280(8) 0.23062(10) 0.0367(2) Uani 1 1 d . . . . .
F46_1 F 0.09671(8) 0.93923(8) 0.29122(8) 0.0303(2) Uani 1 1 d . . . . .
C11_1 C 0.13066(10) 0.74112(10) 0.29012(11) 0.0192(2) Uani 1 1 d . . . . .
C12_1 C 0.05014(11) 0.68820(11) 0.32477(12) 0.0227(2) Uani 1 1 d . . . . .
C13_1 C 0.00336(11) 0.64120(12) 0.42237(13) 0.0257(3) Uani 1 1 d . . . . .
C14_1 C 0.03591(12) 0.64511(12) 0.49185(12) 0.0264(3) Uani 1 1 d . . . . .
C15_1 C 0.11616(11) 0.69603(11) 0.46183(11) 0.0233(2) Uani 1 1 d . . . . .
C16_1 C 0.16146(10) 0.74058(10) 0.36377(11) 0.0196(2) Uani 1 1 d . . . . .
C21_1 C 0.30201(10) 0.71341(9) 0.16268(10) 0.0168(2) Uani 1 1 d . . . . .
C22_1 C 0.30035(11) 0.61803(10) 0.16628(10) 0.0200(2) Uani 1 1 d . . . . .
C23_1 C 0.38370(12) 0.54772(10) 0.15366(11) 0.0225(2) Uani 1 1 d . . . . .
C24_1 C 0.47618(12) 0.56846(11) 0.14150(11) 0.0226(2) Uani 1 1 d . . . . .
C25_1 C 0.48268(10) 0.65981(11) 0.14102(10) 0.0193(2) Uani 1 1 d . . . . .
C26_1 C 0.39704(10) 0.72946(10) 0.15102(9) 0.0163(2) Uani 1 1 d . . . . .
C31_1 C 0.13800(12) 0.80423(11) 0.09851(12) 0.0241(3) Uani 1 1 d . . . . .
C32_1 C 0.04229(13) 0.85822(12) 0.10842(15) 0.0309(4) Uani 1 1 d . . . . .
C33_1 C -0.01060(16) 0.88030(14) 0.04467(18) 0.0418(5) Uani 1 1 d . . . . .
C34_1 C 0.0331(2) 0.85066(16) -0.03583(19) 0.0477(6) Uani 1 1 d . . . . .
C35_1 C 0.12776(19) 0.79765(15) -0.05032(16) 0.0405(5) Uani 1 1 d . . . . .
C36_1 C 0.17748(14) 0.77556(13) 0.01648(13) 0.0289(3) Uani 1 1 d . . . . .
C41_1 C 0.21457(10) 0.90680(10) 0.14820(11) 0.0197(2) Uani 1 1 d . . . . .
C42_1 C 0.27967(11) 0.95249(10) 0.05740(11) 0.0215(2) Uani 1 1 d . . . . .
C43_1 C 0.29920(13) 1.04902(12) 0.02484(13) 0.0267(3) Uani 1 1 d . . . . .
C44_1 C 0.25137(13) 1.10652(11) 0.08390(14) 0.0285(3) Uani 1 1 d . . . . .
C45_1 C 0.18349(12) 1.06708(11) 0.17323(14) 0.0265(3) Uani 1 1 d . . . . .
C46_1 C 0.16603(11) 0.96966(11) 0.20300(12) 0.0228(3) Uani 1 1 d . . . . .
B1_1 B 0.19632(12) 0.79148(11) 0.17515(12) 0.0188(2) Uani 1 1 d . . . . .
C1_2 C 0.0807(2) 0.3763(2) 0.0408(2) 0.0353(5) Uani 0.786(4) 1 d D . P B 3
F1_2 F 0.09238(16) 0.31275(14) -0.00563(16) 0.0503(5) Uani 0.786(4) 1 d . . P B
3
C2_2 C 0.1453(2) 0.4459(2) 0.0006(3) 0.0411(6) Uani 0.786(4) 1 d D . P B 3
F2_2 F 0.21767(18) 0.4477(2) -0.08324(18) 0.0676(7) Uani 0.786(4) 1 d . . P B 3
C3_2 C 0.1348(6) 0.5124(5) 0.0468(5) 0.0497(10) Uani 0.786(4) 1 d D . P B 3
H3_2 H 0.179855 0.560233 0.019442 0.060 Uiso 0.786(4) 1 calc R U P B 3
C4_2 C 0.0578(5) 0.5079(4) 0.1332(4) 0.0540(12) Uani 0.786(4) 1 d D . P B 3
H4_2 H 0.049988 0.552585 0.165934 0.065 Uiso 0.786(4) 1 calc R U P B 3
C5_2 C -0.0075(3) 0.4393(4) 0.1720(3) 0.0515(9) Uani 0.786(4) 1 d D . P B 3
H5_2 H -0.061378 0.438079 0.230591 0.062 Uiso 0.786(4) 1 calc R U P B 3
C6_2 C 0.0045(3) 0.3717(3) 0.1266(3) 0.0439(7) Uani 0.786(4) 1 d D . P B 3
H6_2 H -0.039600 0.322928 0.154629 0.053 Uiso 0.786(4) 1 calc R U P B 3
C1_3 C -0.0235(13) 0.4630(11) 0.1976(14) 0.073(4) Uani 0.214(4) 1 d D . P B 4
F1_3 F -0.1092(11) 0.4803(11) 0.2834(12) 0.116(5) Uani 0.214(4) 1 d . . P B 4
C2_3 C -0.0195(12) 0.3780(10) 0.1818(15) 0.082(4) Uani 0.214(4) 1 d D . P B 4
F2_3 F -0.0866(14) 0.3112(12) 0.2458(15) 0.149(7) Uani 0.214(4) 1 d . . P B 4
C3_3 C 0.0551(15) 0.3547(10) 0.1042(16) 0.084(5) Uani 0.214(4) 1 d D . P B 4
H3_3 H 0.057209 0.295929 0.092360 0.101 Uiso 0.214(4) 1 calc R U P B 4
C4_3 C 0.1263(15) 0.4174(12) 0.0441(15) 0.092(6) Uani 0.214(4) 1 d D . P B 4
H4_3 H 0.180400 0.399672 -0.006962 0.110 Uiso 0.214(4) 1 calc R U P B 4
C5_3 C 0.120(3) 0.505(2) 0.057(2) 0.083(7) Uani 0.214(4) 1 d D . P B 4
H5_3 H 0.166864 0.549987 0.013304 0.100 Uiso 0.214(4) 1 calc R U P B 4
C6_3 C 0.0448(18) 0.5286(13) 0.1346(19) 0.074(5) Uani 0.214(4) 1 d D . P B 4
H6_3 H 0.040164 0.589162 0.144453 0.089 Uiso 0.214(4) 1 calc R U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Ga1 2.5578(3) . ?
Sb1 Sb1 2.6530(3) 2_656 ?
Ga1 N2 1.8646(11) . ?
Ga1 N1 1.8690(11) . ?
N1 C1 1.3390(17) . ?
N1 C6 1.4454(15) . ?
N2 C3 1.3471(16) . ?
N2 C18 1.4480(16) . ?
C1 C2 1.3994(18) . ?
C1 C4 1.5010(19) . ?
C2 C3 1.4014(18) . ?
C3 C5 1.4976(18) . ?
C6 C11 1.386(2) . ?
C6 C7 1.419(2) . ?
C7 C8 1.3967(19) . ?
C7 C12 1.516(2) . ?
C8 C9 1.384(2) . ?
C9 C10 1.384(2) . ?
C10 C11 1.3977(19) . ?
C11 C15 1.519(2) . ?
C12 C13 1.526(3) . ?
C12 C14 1.526(3) . ?
C15 C17 1.522(3) . ?
C15 C16 1.528(3) . ?
C18 C19 1.395(2) . ?
C18 C23 1.402(2) . ?
C19 C20 1.399(2) . ?
C19 C24 1.517(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.371(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.526(5) . ?
C23 C27' 1.548(5) . ?
C24 C26 1.529(2) . ?
C24 C25 1.536(4) . ?
C27 C28 1.524(8) . ?
C27 C29 1.530(6) . ?
C27' C28' 1.521(6) . ?
C27' C29' 1.535(7) . ?
F12_1 C12_1 1.3481(18) . ?
F13_1 C13_1 1.3451(18) . ?
F14_1 C14_1 1.3338(19) . ?
F15_1 C15_1 1.3420(19) . ?
F16_1 C16_1 1.3503(16) . ?
F22_1 C22_1 1.3490(17) . ?
F23_1 C23_1 1.3442(17) . ?
F24_1 C24_1 1.3385(18) . ?
F25_1 C25_1 1.3349(17) . ?
F26_1 C26_1 1.3484(15) . ?
F32_1 C32_1 1.351(3) . ?
F33_1 C33_1 1.344(3) . ?
F34_1 C34_1 1.337(2) . ?
F35_1 C35_1 1.341(3) . ?
F36_1 C36_1 1.348(2) . ?
F42_1 C42_1 1.3497(19) . ?
F43_1 C43_1 1.346(2) . ?
F44_1 C44_1 1.3410(18) . ?
F45_1 C45_1 1.336(2) . ?
F46_1 C46_1 1.3492(19) . ?
C11_1 C12_1 1.3913(19) . ?
C11_1 C16_1 1.394(2) . ?
C11_1 B1_1 1.654(2) . ?
C12_1 C13_1 1.386(2) . ?
C13_1 C14_1 1.376(3) . ?
C14_1 C15_1 1.382(2) . ?
C15_1 C16_1 1.380(2) . ?
C21_1 C26_1 1.3926(18) . ?
C21_1 C22_1 1.3979(19) . ?
C21_1 B1_1 1.656(2) . ?
C22_1 C23_1 1.379(2) . ?
C23_1 C24_1 1.382(2) . ?
C24_1 C25_1 1.378(2) . ?
C25_1 C26_1 1.3913(19) . ?
C31_1 C36_1 1.383(3) . ?
C31_1 C32_1 1.393(2) . ?
C31_1 B1_1 1.657(2) . ?
C32_1 C33_1 1.384(2) . ?
C33_1 C34_1 1.370(4) . ?
C34_1 C35_1 1.374(4) . ?
C35_1 C36_1 1.390(2) . ?
C41_1 C46_1 1.388(2) . ?
C41_1 C42_1 1.392(2) . ?
C41_1 B1_1 1.659(2) . ?
C42_1 C43_1 1.384(2) . ?
C43_1 C44_1 1.373(3) . ?
C44_1 C45_1 1.373(3) . ?
C45_1 C46_1 1.392(2) . ?
C1_2 F1_2 1.347(3) . ?
C1_2 C6_2 1.369(4) . ?
C1_2 C2_2 1.372(4) . ?
C2_2 F2_2 1.331(4) . ?
C2_2 C3_2 1.386(5) . ?
C3_2 C4_2 1.380(6) . ?
C4_2 C5_2 1.371(6) . ?
C5_2 C6_2 1.386(5) . ?
C1_3 C2_3 1.359(11) . ?
C1_3 C6_3 1.381(12) . ?
C1_3 F1_3 1.50(2) . ?
C2_3 C3_3 1.380(12) . ?
C2_3 F2_3 1.38(2) . ?
C3_3 C4_3 1.375(12) . ?
C4_3 C5_3 1.371(12) . ?
C5_3 C6_3 1.378(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
Ga1 Sb1 Sb1 88.266(10) . 2_656 ?
N2 Ga1 N1 99.59(5) . . ?
N2 Ga1 Sb1 141.07(3) . . ?
N1 Ga1 Sb1 119.29(3) . . ?
C1 N1 C6 125.31(11) . . ?
C1 N1 Ga1 123.70(9) . . ?
C6 N1 Ga1 110.99(8) . . ?
C3 N2 C18 121.53(10) . . ?
C3 N2 Ga1 122.80(9) . . ?
C18 N2 Ga1 115.29(8) . . ?
N1 C1 C2 122.15(11) . . ?
N1 C1 C4 118.50(12) . . ?
C2 C1 C4 119.34(12) . . ?
C1 C2 C3 128.81(12) . . ?
N2 C3 C2 122.87(11) . . ?
N2 C3 C5 118.51(11) . . ?
C2 C3 C5 118.60(11) . . ?
C11 C6 C7 122.71(11) . . ?
C11 C6 N1 119.03(12) . . ?
C7 C6 N1 117.35(12) . . ?
C8 C7 C6 116.99(13) . . ?
C8 C7 C12 119.71(13) . . ?
C6 C7 C12 123.28(12) . . ?
C9 C8 C7 121.03(13) . . ?
C8 C9 C10 120.47(13) . . ?
C9 C10 C11 120.86(14) . . ?
C6 C11 C10 117.84(13) . . ?
C6 C11 C15 121.91(12) . . ?
C10 C11 C15 120.24(13) . . ?
C7 C12 C13 111.38(15) . . ?
C7 C12 C14 111.29(14) . . ?
C13 C12 C14 109.04(17) . . ?
C11 C15 C17 112.57(13) . . ?
C11 C15 C16 111.38(16) . . ?
C17 C15 C16 109.1(2) . . ?
C19 C18 C23 122.52(12) . . ?
C19 C18 N2 118.24(12) . . ?
C23 C18 N2 119.04(12) . . ?
C18 C19 C20 117.66(14) . . ?
C18 C19 C24 122.13(13) . . ?
C20 C19 C24 120.19(14) . . ?
C21 C20 C19 120.57(15) . . ?
C22 C21 C20 120.82(14) . . ?
C21 C22 C23 121.03(15) . . ?
C22 C23 C18 117.38(15) . . ?
C22 C23 C27 121.8(2) . . ?
C18 C23 C27 119.7(2) . . ?
C22 C23 C27' 118.9(2) . . ?
C18 C23 C27' 122.8(2) . . ?
C19 C24 C26 112.13(15) . . ?
C19 C24 C25 110.14(17) . . ?
C26 C24 C25 110.60(16) . . ?
C28 C27 C23 106.7(4) . . ?
C28 C27 C29 111.0(4) . . ?
C23 C27 C29 114.5(3) . . ?
C28' C27' C29' 109.9(4) . . ?
C28' C27' C23 117.5(4) . . ?
C29' C27' C23 106.1(4) . . ?
C12_1 C11_1 C16_1 113.10(13) . . ?
C12_1 C11_1 B1_1 126.91(13) . . ?
C16_1 C11_1 B1_1 119.66(12) . . ?
F12_1 C12_1 C13_1 114.78(13) . . ?
F12_1 C12_1 C11_1 121.26(14) . . ?
C13_1 C12_1 C11_1 123.96(15) . . ?
F13_1 C13_1 C14_1 119.74(15) . . ?
F13_1 C13_1 C12_1 120.06(15) . . ?
C14_1 C13_1 C12_1 120.20(14) . . ?
F14_1 C14_1 C13_1 121.10(15) . . ?
F14_1 C14_1 C15_1 120.38(16) . . ?
C13_1 C14_1 C15_1 118.51(15) . . ?
F15_1 C15_1 C16_1 120.66(14) . . ?
F15_1 C15_1 C14_1 119.97(14) . . ?
C16_1 C15_1 C14_1 119.35(15) . . ?
F16_1 C16_1 C15_1 115.79(13) . . ?
F16_1 C16_1 C11_1 119.37(13) . . ?
C15_1 C16_1 C11_1 124.83(13) . . ?
C26_1 C21_1 C22_1 112.88(12) . . ?
C26_1 C21_1 B1_1 127.60(12) . . ?
C22_1 C21_1 B1_1 119.50(12) . . ?
F22_1 C22_1 C23_1 115.96(12) . . ?
F22_1 C22_1 C21_1 119.15(13) . . ?
C23_1 C22_1 C21_1 124.86(13) . . ?
F23_1 C23_1 C22_1 121.15(14) . . ?
F23_1 C23_1 C24_1 119.43(14) . . ?
C22_1 C23_1 C24_1 119.41(13) . . ?
F24_1 C24_1 C25_1 120.85(14) . . ?
F24_1 C24_1 C23_1 120.33(14) . . ?
C25_1 C24_1 C23_1 118.82(13) . . ?
F25_1 C25_1 C24_1 119.77(13) . . ?
F25_1 C25_1 C26_1 120.51(13) . . ?
C24_1 C25_1 C26_1 119.67(13) . . ?
F26_1 C26_1 C25_1 114.61(11) . . ?
F26_1 C26_1 C21_1 121.13(12) . . ?
C25_1 C26_1 C21_1 124.26(12) . . ?
C36_1 C31_1 C32_1 113.38(15) . . ?
C36_1 C31_1 B1_1 127.15(14) . . ?
C32_1 C31_1 B1_1 119.11(16) . . ?
F32_1 C32_1 C33_1 116.51(18) . . ?
F32_1 C32_1 C31_1 119.09(15) . . ?
C33_1 C32_1 C31_1 124.4(2) . . ?
F33_1 C33_1 C34_1 119.97(18) . . ?
F33_1 C33_1 C32_1 120.6(2) . . ?
C34_1 C33_1 C32_1 119.4(2) . . ?
F34_1 C34_1 C33_1 120.9(2) . . ?
F34_1 C34_1 C35_1 120.0(3) . . ?
C33_1 C34_1 C35_1 119.17(16) . . ?
F35_1 C35_1 C34_1 120.12(17) . . ?
F35_1 C35_1 C36_1 120.3(2) . . ?
C34_1 C35_1 C36_1 119.5(2) . . ?
F36_1 C36_1 C31_1 121.48(13) . . ?
F36_1 C36_1 C35_1 114.40(19) . . ?
C31_1 C36_1 C35_1 124.11(19) . . ?
C46_1 C41_1 C42_1 113.07(13) . . ?
C46_1 C41_1 B1_1 127.81(13) . . ?
C42_1 C41_1 B1_1 118.91(13) . . ?
F42_1 C42_1 C43_1 116.22(14) . . ?
F42_1 C42_1 C41_1 119.09(13) . . ?
C43_1 C42_1 C41_1 124.69(15) . . ?
F43_1 C43_1 C44_1 120.34(14) . . ?
F43_1 C43_1 C42_1 120.22(16) . . ?
C44_1 C43_1 C42_1 119.44(16) . . ?
F44_1 C44_1 C45_1 120.43(17) . . ?
F44_1 C44_1 C43_1 120.70(17) . . ?
C45_1 C44_1 C43_1 118.87(14) . . ?
F45_1 C45_1 C44_1 119.63(14) . . ?
F45_1 C45_1 C46_1 120.61(16) . . ?
C44_1 C45_1 C46_1 119.75(16) . . ?
F46_1 C46_1 C41_1 121.22(13) . . ?
F46_1 C46_1 C45_1 114.69(15) . . ?
C41_1 C46_1 C45_1 124.09(15) . . ?
C11_1 B1_1 C21_1 102.36(10) . . ?
C11_1 B1_1 C31_1 112.94(11) . . ?
C21_1 B1_1 C31_1 112.86(12) . . ?
C11_1 B1_1 C41_1 113.64(12) . . ?
C21_1 B1_1 C41_1 113.27(11) . . ?
C31_1 B1_1 C41_1 102.23(11) . . ?
F1_2 C1_2 C6_2 120.0(3) . . ?
F1_2 C1_2 C2_2 119.3(3) . . ?
C6_2 C1_2 C2_2 120.7(3) . . ?
F2_2 C2_2 C1_2 118.3(3) . . ?
F2_2 C2_2 C3_2 121.2(3) . . ?
C1_2 C2_2 C3_2 120.5(3) . . ?
C4_2 C3_2 C2_2 118.7(4) . . ?
C5_2 C4_2 C3_2 120.5(4) . . ?
C4_2 C5_2 C6_2 120.5(3) . . ?
C1_2 C6_2 C5_2 119.0(3) . . ?
C2_3 C1_3 C6_3 120.6(10) . . ?
C2_3 C1_3 F1_3 114.9(14) . . ?
C6_3 C1_3 F1_3 124.4(13) . . ?
C1_3 C2_3 C3_3 120.2(9) . . ?
C1_3 C2_3 F2_3 120.8(16) . . ?
C3_3 C2_3 F2_3 118.9(15) . . ?
C4_3 C3_3 C2_3 119.4(9) . . ?
C5_3 C4_3 C3_3 120.4(10) . . ?
C4_3 C5_3 C6_3 120.0(10) . . ?
C5_3 C6_3 C1_3 119.2(9) . . ?

_refine_diff_density_max         3.022
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_154_3bm

_database_code_depnum_ccdc_archive 'CCDC 2237151'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mw_154_3bm          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Ice formation lead to poor integration results and outliers that 
where removed during scaling.
;
# end Validation Reply Form


_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            'C134 H118 B2 Bi2 F48 Ga2 N4'
_chemical_formula_weight         3275.34

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'
Bi Bi -4.1077 10.2566 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.615(2)
_cell_length_b                   19.075(3)
_cell_length_c                   26.067(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.714(3)
_cell_angle_gamma                90
_cell_volume                     6766.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.22

_exptl_crystal_description       tablet
_exptl_crystal_colour            'purpleish red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    3.103
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            164613
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         27.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15092
_reflns_number_gt                8798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The displacement ellipsoids of the CF$_3$ groups suggest minor disorder. In one
 case two alternate positions could be identified and refined. The corresponding
  bond lengths and angles were restrained to be equal (SADI) and RIGU restraints
 were applied to the displacement parameters of these atoms. The bismuth atom is
 disordered over two positions. The displacement of the alternate positions was
 refined with common parameters (EADP).
 Formation of ice:
 During the course of the measurement ice formed on the crystal. The resulting
 diffraction hampered the integration of the frames and lead to a rather high
 $R_{int}$.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+6.7515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15092
_refine_ls_number_parameters     916
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_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
Bi1 Bi 0.44603(11) 0.55857(2) 0.51743(4) 0.0525(3) Uani 0.912(4) 1 d . . P A 1
Bi1' Bi 0.4853(8) 0.5572(2) 0.5320(3) 0.0525(3) Uani 0.088(4) 1 d . . P A 2
Ga1 Ga 0.55869(4) 0.63712(2) 0.45890(2) 0.03579(14) Uani 1 1 d . . . . .
N1 N 0.5625(3) 0.73464(17) 0.46728(13) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.6491(2) 0.62781(17) 0.40679(12) 0.0251(8) Uani 1 1 d . . . . .
C1 C 0.6170(3) 0.7776(2) 0.43935(16) 0.0267(10) Uani 1 1 d . . . . .
C2 C 0.6754(3) 0.7521(2) 0.40005(15) 0.0280(10) Uani 1 1 d . . . . .
H2 H 0.708559 0.786841 0.381023 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6917(3) 0.6836(2) 0.38498(15) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.6186(3) 0.8544(2) 0.45086(18) 0.0362(11) Uani 1 1 d . . . . .
H4A H 0.651381 0.879407 0.423316 0.054 Uiso 1 1 calc R U . . .
H4B H 0.654413 0.862593 0.483491 0.054 Uiso 1 1 calc R U . . .
H4C H 0.551099 0.871673 0.453314 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7612(4) 0.6706(3) 0.34230(17) 0.0401(12) Uani 1 1 d . . . . .
H5A H 0.727639 0.643551 0.315033 0.060 Uiso 1 1 calc R U . . .
H5B H 0.818243 0.644119 0.355585 0.060 Uiso 1 1 calc R U . . .
H5C H 0.783178 0.715486 0.328453 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5020(4) 0.7596(2) 0.50822(18) 0.0352(12) Uani 1 1 d . . . . .
C7 C 0.3997(4) 0.7641(2) 0.4981(2) 0.0428(13) Uani 1 1 d . . . . .
C8 C 0.3424(4) 0.7838(3) 0.5386(3) 0.0602(16) Uani 1 1 d . . . . .
H8 H 0.273342 0.788006 0.533305 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3830(5) 0.7973(3) 0.5861(2) 0.0664(18) Uani 1 1 d . . . . .
H9 H 0.341963 0.811034 0.613135 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4823(4) 0.7912(3) 0.5952(2) 0.0559(15) Uani 1 1 d . . . . .
H10 H 0.508880 0.800353 0.628599 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5453(4) 0.7717(2) 0.55617(18) 0.0405(12) Uani 1 1 d . . . . .
C12 C 0.3536(4) 0.7479(3) 0.4460(2) 0.0524(14) Uani 1 1 d . . . . .
H12 H 0.399973 0.716105 0.428120 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2555(5) 0.7088(4) 0.4490(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.237353 0.689467 0.415222 0.160 Uiso 1 1 calc R U . . .
H13B H 0.204400 0.741428 0.459735 0.160 Uiso 1 1 calc R U . . .
H13C H 0.262037 0.670626 0.474029 0.160 Uiso 1 1 calc R U . . .
C14 C 0.3422(7) 0.8119(4) 0.4139(3) 0.103(3) Uani 1 1 d . . . . .
H14A H 0.406860 0.832979 0.408864 0.155 Uiso 1 1 calc R U . . .
H14B H 0.300032 0.845588 0.431147 0.155 Uiso 1 1 calc R U . . .
H14C H 0.312220 0.799362 0.380500 0.155 Uiso 1 1 calc R U . . .
C15 C 0.6537(4) 0.7616(3) 0.56725(18) 0.0454(13) Uani 1 1 d . . . . .
H15 H 0.686546 0.759151 0.533488 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6734(6) 0.6920(3) 0.5949(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.646469 0.653404 0.574009 0.126 Uiso 1 1 calc R U . . .
H16B H 0.641856 0.692528 0.628194 0.126 Uiso 1 1 calc R U . . .
H16C H 0.744361 0.685510 0.600144 0.126 Uiso 1 1 calc R U . . .
C17 C 0.7017(4) 0.8216(3) 0.5978(2) 0.0635(16) Uani 1 1 d . . . . .
H17A H 0.772874 0.813970 0.600670 0.095 Uiso 1 1 calc R U . . .
H17B H 0.674664 0.823267 0.632213 0.095 Uiso 1 1 calc R U . . .
H17C H 0.688435 0.866134 0.580146 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6772(3) 0.5570(2) 0.39445(15) 0.0254(10) Uani 1 1 d . . . . .
C19 C 0.6184(3) 0.5182(2) 0.35989(17) 0.0356(11) Uani 1 1 d . . . . .
C20 C 0.6428(4) 0.4485(3) 0.35242(19) 0.0449(13) Uani 1 1 d . . . . .
H20 H 0.604057 0.420713 0.329307 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7225(4) 0.4187(3) 0.3780(2) 0.0453(14) Uani 1 1 d . . . . .
H21 H 0.737548 0.370665 0.372871 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7799(4) 0.4581(2) 0.41064(18) 0.0387(13) Uani 1 1 d . . . . .
H22 H 0.835018 0.436875 0.427565 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7601(3) 0.5284(2) 0.41988(16) 0.0333(11) Uani 1 1 d . . . . .
C24 C 0.5324(4) 0.5502(3) 0.3299(2) 0.0495(14) Uani 1 1 d . . . . .
H24 H 0.524434 0.599456 0.342232 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5546(5) 0.5532(3) 0.2732(2) 0.0700(18) Uani 1 1 d . . . . .
H25A H 0.560909 0.505443 0.259872 0.105 Uiso 1 1 calc R U . . .
H25B H 0.616146 0.578712 0.268672 0.105 Uiso 1 1 calc R U . . .
H25C H 0.500931 0.577367 0.254612 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4361(4) 0.5117(4) 0.3388(3) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.382663 0.534682 0.319182 0.130 Uiso 1 1 calc R U . . .
H26B H 0.421822 0.512773 0.375420 0.130 Uiso 1 1 calc R U . . .
H26C H 0.441924 0.462920 0.327482 0.130 Uiso 1 1 calc R U . . .
C27 C 0.8238(4) 0.5717(3) 0.45749(18) 0.0446(13) Uani 1 1 d . . . . .
H27 H 0.802755 0.621752 0.454349 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9316(4) 0.5679(3) 0.4459(2) 0.0614(16) Uani 1 1 d . . . . .
H28A H 0.954766 0.519545 0.450287 0.092 Uiso 1 1 calc R U . . .
H28B H 0.968788 0.598717 0.469455 0.092 Uiso 1 1 calc R U . . .
H28C H 0.941263 0.582919 0.410467 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8072(5) 0.5481(4) 0.5127(2) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.737824 0.554273 0.520616 0.122 Uiso 1 1 calc R U . . .
H29B H 0.848029 0.576410 0.536360 0.122 Uiso 1 1 calc R U . . .
H29C H 0.825135 0.498583 0.516435 0.122 Uiso 1 1 calc R U . . .
F11_1 F 0.2832(11) 0.6810(6) 0.3005(3) 0.102(5) Uani 0.562(18) 1 d D . P B 3
F12_1 F 0.3045(12) 0.7766(5) 0.2607(6) 0.080(4) Uani 0.562(18) 1 d D . P B 3
F13_1 F 0.3974(7) 0.6897(6) 0.2476(8) 0.117(6) Uani 0.562(18) 1 d D . P B 3
C17_1 C 0.3056(11) 0.7074(7) 0.2558(6) 0.063(5) Uani 0.562(18) 1 d D . P B 3
F11'_1 F 0.2404(7) 0.7357(11) 0.2963(4) 0.094(7) Uani 0.438(18) 1 d D . P B 5
F12'_1 F 0.3364(14) 0.7782(7) 0.2421(9) 0.074(5) Uani 0.438(18) 1 d D . P B 5
F13'_1 F 0.3642(12) 0.6773(6) 0.2738(5) 0.067(5) Uani 0.438(18) 1 d D . P B 5
C17'_1 C 0.2940(12) 0.7196(8) 0.2568(6) 0.040(5) Uani 0.438(18) 1 d D . P B 5
F14_1 F -0.0299(2) 0.71607(14) 0.09753(11) 0.0489(7) Uani 1 1 d . . . . .
F15_1 F 0.1002(2) 0.76518(17) 0.07091(11) 0.0688(10) Uani 1 1 d . . . . .
F16_1 F 0.0304(3) 0.80513(14) 0.13612(12) 0.0658(9) Uani 1 1 d . . . . .
F21_1 F 0.2572(2) 0.5124(2) -0.04629(12) 0.0810(12) Uani 1 1 d . . . . .
F22_1 F 0.1233(3) 0.4787(2) -0.07939(12) 0.0972(14) Uani 1 1 d . . . . .
F23_1 F 0.1296(3) 0.57239(16) -0.03670(12) 0.0754(11) Uani 1 1 d . . . . .
F24_1 F 0.1149(2) 0.25098(14) 0.01477(11) 0.0593(8) Uani 1 1 d . . . . .
F25_1 F -0.0287(3) 0.28381(17) 0.03080(16) 0.0831(12) Uani 1 1 d . . . . .
F26_1 F 0.0714(3) 0.25346(15) 0.09174(11) 0.0651(10) Uani 1 1 d . . . . .
F31_1 F 0.1281(2) 0.52782(16) 0.36447(10) 0.0599(9) Uani 1 1 d . . . . .
F32_1 F 0.1819(3) 0.4246(2) 0.35609(11) 0.0937(14) Uani 1 1 d . . . . .
F33_1 F 0.0384(2) 0.44148(15) 0.38252(9) 0.0586(8) Uani 1 1 d . . . . .
F34_1 F -0.2154(2) 0.50358(17) 0.20988(17) 0.0857(12) Uani 1 1 d . . . . .
F35_1 F -0.2214(2) 0.4102(2) 0.25451(12) 0.0738(10) Uani 1 1 d . . . . .
F36_1 F -0.1868(2) 0.40561(17) 0.17600(11) 0.0555(8) Uani 1 1 d . . . . .
F41_1 F 0.5631(3) 0.56242(19) 0.15075(14) 0.0811(11) Uani 1 1 d . . . . .
F42_1 F 0.5309(2) 0.5082(2) 0.08126(11) 0.0842(13) Uani 1 1 d . . . . .
F43_1 F 0.6300(2) 0.4652(2) 0.13695(13) 0.0762(11) Uani 1 1 d . . . . .
F44_1 F 0.3324(3) 0.28212(19) 0.25706(18) 0.0995(14) Uani 1 1 d . . . . .
F45_1 F 0.4514(3) 0.25565(17) 0.21097(14) 0.0846(12) Uani 1 1 d . . . . .
F46_1 F 0.4761(3) 0.31812(16) 0.27696(12) 0.0641(9) Uani 1 1 d . . . . .
C11_1 C 0.1811(3) 0.5817(2) 0.16405(15) 0.0231(10) Uani 1 1 d . . . . .
C12_1 C 0.2399(3) 0.6130(2) 0.20218(17) 0.0291(10) Uani 1 1 d . . . . .
H12_1 H 0.283971 0.584360 0.221780 0.035 Uiso 1 1 calc R U . . .
C13_1 C 0.2369(3) 0.6841(2) 0.21287(18) 0.0337(11) Uani 1 1 d . . . . .
C14_1 C 0.1744(3) 0.7278(2) 0.18442(17) 0.0328(11) Uani 1 1 d . . . . .
H14_1 H 0.171772 0.776663 0.191330 0.039 Uiso 1 1 calc R U . . .
C15_1 C 0.1170(3) 0.6987(2) 0.14630(16) 0.0261(10) Uani 1 1 d . . . . .
C16_1 C 0.1187(3) 0.6268(2) 0.13665(16) 0.0257(10) Uani 1 1 d . . . . .
H16_1 H 0.075986 0.608115 0.110604 0.031 Uiso 1 1 calc R U . . .
C18_1 C 0.0542(4) 0.7454(2) 0.11313(18) 0.0393(12) Uani 1 1 d . . . . .
C21_1 C 0.1473(3) 0.4640(2) 0.10363(15) 0.0229(9) Uani 1 1 d . . . . .
C22_1 C 0.1621(3) 0.4989(2) 0.05758(15) 0.0242(10) Uani 1 1 d . . . . .
H22_1 H 0.185535 0.545831 0.058615 0.029 Uiso 1 1 calc R U . . .
C23_1 C 0.1437(3) 0.4674(2) 0.01013(16) 0.0301(11) Uani 1 1 d . . . . .
C24_1 C 0.1106(3) 0.3991(2) 0.00645(16) 0.0311(11) Uani 1 1 d . . . . .
H24_1 H 0.097340 0.377911 -0.026015 0.037 Uiso 1 1 calc R U . . .
C25_1 C 0.0972(3) 0.3624(2) 0.05163(16) 0.0284(10) Uani 1 1 d . . . . .
C26_1 C 0.1140(3) 0.3942(2) 0.09913(15) 0.0242(10) Uani 1 1 d . . . . .
H26_1 H 0.102698 0.368153 0.129437 0.029 Uiso 1 1 calc R U . . .
C27_1 C 0.1632(4) 0.5083(3) -0.03753(18) 0.0442(13) Uani 1 1 d . . . . .
C28_1 C 0.0632(4) 0.2888(3) 0.04787(19) 0.0419(13) Uani 1 1 d . . . . .
C31_1 C 0.1009(3) 0.47463(19) 0.20428(15) 0.0207(9) Uani 1 1 d . . . . .
C32_1 C 0.1289(3) 0.4744(2) 0.25608(15) 0.0237(9) Uani 1 1 d . . . . .
H32_1 H 0.196018 0.482717 0.265146 0.028 Uiso 1 1 calc R U . . .
C33_1 C 0.0641(3) 0.4626(2) 0.29502(16) 0.0268(10) Uani 1 1 d . . . . .
C34_1 C -0.0346(3) 0.45109(19) 0.28354(16) 0.0282(11) Uani 1 1 d . . . . .
H34_1 H -0.079940 0.443189 0.309948 0.034 Uiso 1 1 calc R U . . .
C35_1 C -0.0650(3) 0.45146(19) 0.23281(16) 0.0240(10) Uani 1 1 d . . . . .
C36_1 C 0.0012(3) 0.46340(19) 0.19396(16) 0.0229(10) Uani 1 1 d . . . . .
H36_1 H -0.022440 0.463877 0.159304 0.027 Uiso 1 1 calc R U . . .
C37_1 C 0.1031(4) 0.4639(2) 0.34868(17) 0.0383(12) Uani 1 1 d . . . . .
C38_1 C -0.1709(3) 0.4428(2) 0.21853(19) 0.0391(12) Uani 1 1 d . . . . .
C41_1 C 0.2879(3) 0.4629(2) 0.17191(15) 0.0243(10) Uani 1 1 d . . . . .
C42_1 C 0.3692(3) 0.4926(2) 0.15003(16) 0.0305(11) Uani 1 1 d . . . . .
H42_1 H 0.360954 0.534181 0.130353 0.037 Uiso 1 1 calc R U . . .
C43_1 C 0.4631(3) 0.4635(2) 0.15583(17) 0.0339(11) Uani 1 1 d . . . . .
C44_1 C 0.4772(3) 0.4031(3) 0.18460(17) 0.0366(12) Uani 1 1 d . . . . .
H44_1 H 0.540937 0.383368 0.189220 0.044 Uiso 1 1 calc R U . . .
C45_1 C 0.3977(3) 0.3725(2) 0.20620(18) 0.0352(11) Uani 1 1 d . . . . .
C46_1 C 0.3051(3) 0.4009(2) 0.19977(16) 0.0274(10) Uani 1 1 d . . . . .
H46_1 H 0.251131 0.377734 0.214681 0.033 Uiso 1 1 calc R U . . .
C47_1 C 0.5462(4) 0.4996(3) 0.1311(2) 0.0474(14) Uani 1 1 d . . . . .
C48_1 C 0.4132(4) 0.3070(3) 0.2380(2) 0.0489(14) Uani 1 1 d . . . . .
B1_1 B 0.1776(3) 0.4957(2) 0.15984(17) 0.0221(11) Uani 1 1 d . . . . .
C1_2 C -0.0294(5) 0.6410(3) 0.2579(2) 0.0539(16) Uani 1 1 d . . . . .
H1_2 H -0.017265 0.591984 0.257483 0.065 Uiso 1 1 calc R U . . .
C2_2 C -0.0966(4) 0.6688(3) 0.2241(2) 0.0514(15) Uani 1 1 d . . . . .
H2_2 H -0.132360 0.639750 0.200527 0.062 Uiso 1 1 calc R U . . .
C3_2 C -0.1117(4) 0.7404(3) 0.2248(2) 0.0493(14) Uani 1 1 d . . . . .
H3_2 H -0.157610 0.760917 0.201101 0.059 Uiso 1 1 calc R U . . .
C4_2 C -0.0617(4) 0.7816(2) 0.2589(2) 0.0468(14) Uani 1 1 d . . . . .
H4_2 H -0.073884 0.830666 0.259062 0.056 Uiso 1 1 calc R U . . .
C5_2 C 0.0053(4) 0.7543(3) 0.2927(2) 0.0491(14) Uani 1 1 d . . . . .
H5_2 H 0.040711 0.783663 0.316172 0.059 Uiso 1 1 calc R U . . .
C6_2 C 0.0211(4) 0.6824(3) 0.2925(2) 0.0557(16) Uani 1 1 d . . . . .
H6_2 H 0.066871 0.661926 0.316295 0.067 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
Bi1 Ga1 2.6580(6) . ?
Bi1 Bi1 2.8386(11) 3_666 ?
Bi1' Ga1 2.659(4) . ?
Bi1' Bi1' 2.786(9) 3_666 ?
Ga1 N2 1.869(3) . ?
Ga1 N1 1.874(3) . ?
N1 C1 1.336(5) . ?
N1 C6 1.448(5) . ?
N2 C3 1.346(5) . ?
N2 C18 1.442(5) . ?
C1 C2 1.403(5) . ?
C1 C4 1.496(6) . ?
C2 C3 1.384(6) . ?
C3 C5 1.503(6) . ?
C6 C11 1.386(7) . ?
C6 C7 1.413(7) . ?
C7 C8 1.384(7) . ?
C7 C12 1.510(7) . ?
C8 C9 1.364(8) . ?
C9 C10 1.370(8) . ?
C10 C11 1.400(6) . ?
C11 C15 1.508(7) . ?
C12 C14 1.486(8) . ?
C12 C13 1.534(8) . ?
C15 C16 1.530(7) . ?
C15 C17 1.531(7) . ?
C18 C19 1.400(6) . ?
C18 C23 1.402(6) . ?
C19 C20 1.386(6) . ?
C19 C24 1.516(7) . ?
C20 C21 1.379(7) . ?
C21 C22 1.363(7) . ?
C22 C23 1.390(6) . ?
C23 C27 1.531(7) . ?
C24 C25 1.518(8) . ?
C24 C26 1.526(8) . ?
C27 C28 1.509(7) . ?
C27 C29 1.531(7) . ?
F11_1 C17_1 1.314(12) . ?
F12_1 C17_1 1.326(11) . ?
F13_1 C17_1 1.318(12) . ?
C17_1 C13_1 1.503(19) . ?
F11'_1 C17'_1 1.316(12) . ?
F12'_1 C17'_1 1.321(12) . ?
F13'_1 C17'_1 1.318(12) . ?
C17'_1 C13_1 1.52(2) . ?
F14_1 C18_1 1.328(6) . ?
F15_1 C18_1 1.337(5) . ?
F16_1 C18_1 1.332(5) . ?
F21_1 C27_1 1.309(6) . ?
F22_1 C27_1 1.330(6) . ?
F23_1 C27_1 1.305(6) . ?
F24_1 C28_1 1.340(5) . ?
F25_1 C28_1 1.318(6) . ?
F26_1 C28_1 1.329(5) . ?
F31_1 C37_1 1.327(5) . ?
F32_1 C37_1 1.318(6) . ?
F33_1 C37_1 1.336(5) . ?
F34_1 C38_1 1.325(5) . ?
F35_1 C38_1 1.333(5) . ?
F36_1 C38_1 1.328(5) . ?
F41_1 C47_1 1.321(6) . ?
F42_1 C47_1 1.321(6) . ?
F43_1 C47_1 1.321(6) . ?
F44_1 C48_1 1.309(6) . ?
F45_1 C48_1 1.323(6) . ?
F46_1 C48_1 1.326(6) . ?
C11_1 C16_1 1.392(6) . ?
C11_1 C12_1 1.392(6) . ?
C11_1 B1_1 1.645(6) . ?
C12_1 C13_1 1.385(6) . ?
C13_1 C14_1 1.389(6) . ?
C14_1 C15_1 1.364(6) . ?
C15_1 C16_1 1.394(6) . ?
C15_1 C18_1 1.492(6) . ?
C21_1 C22_1 1.393(5) . ?
C21_1 C26_1 1.409(6) . ?
C21_1 B1_1 1.627(6) . ?
C22_1 C23_1 1.391(6) . ?
C23_1 C24_1 1.382(6) . ?
C23_1 C27_1 1.497(6) . ?
C24_1 C25_1 1.387(6) . ?
C25_1 C26_1 1.392(6) . ?
C25_1 C28_1 1.481(6) . ?
C31_1 C36_1 1.392(6) . ?
C31_1 C32_1 1.392(6) . ?
C31_1 B1_1 1.633(6) . ?
C32_1 C33_1 1.384(5) . ?
C33_1 C34_1 1.385(6) . ?
C33_1 C37_1 1.482(6) . ?
C34_1 C35_1 1.374(6) . ?
C35_1 C36_1 1.395(5) . ?
C35_1 C38_1 1.487(6) . ?
C41_1 C42_1 1.382(6) . ?
C41_1 C46_1 1.404(6) . ?
C41_1 B1_1 1.648(6) . ?
C42_1 C43_1 1.398(6) . ?
C43_1 C44_1 1.385(7) . ?
C43_1 C47_1 1.486(7) . ?
C44_1 C45_1 1.366(7) . ?
C45_1 C46_1 1.378(6) . ?
C45_1 C48_1 1.511(7) . ?
C1_2 C2_2 1.360(8) . ?
C1_2 C6_2 1.368(8) . ?
C2_2 C3_2 1.380(7) . ?
C3_2 C4_2 1.355(7) . ?
C4_2 C5_2 1.354(7) . ?
C5_2 C6_2 1.388(7) . ?

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
Ga1 Bi1 Bi1 86.95(3) . 3_666 ?
Ga1 Bi1' Bi1' 87.4(2) . 3_666 ?
N2 Ga1 N1 99.36(14) . . ?
N2 Ga1 Bi1 140.15(11) . . ?
N1 Ga1 Bi1 120.47(10) . . ?
N2 Ga1 Bi1' 137.45(15) . . ?
N1 Ga1 Bi1' 119.66(14) . . ?
C1 N1 C6 122.5(3) . . ?
C1 N1 Ga1 124.0(3) . . ?
C6 N1 Ga1 113.5(2) . . ?
C3 N2 C18 121.7(3) . . ?
C3 N2 Ga1 122.2(3) . . ?
C18 N2 Ga1 115.9(2) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C4 119.8(4) . . ?
C2 C1 C4 118.8(4) . . ?
C3 C2 C1 129.4(4) . . ?
N2 C3 C2 123.5(4) . . ?
N2 C3 C5 118.1(4) . . ?
C2 C3 C5 118.5(4) . . ?
C11 C6 C7 123.4(4) . . ?
C11 C6 N1 118.9(4) . . ?
C7 C6 N1 117.5(4) . . ?
C8 C7 C6 116.6(5) . . ?
C8 C7 C12 121.0(5) . . ?
C6 C7 C12 122.4(4) . . ?
C9 C8 C7 121.5(5) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 C11 121.3(5) . . ?
C6 C11 C10 116.4(5) . . ?
C6 C11 C15 122.7(4) . . ?
C10 C11 C15 120.8(5) . . ?
C14 C12 C7 111.8(5) . . ?
C14 C12 C13 110.6(6) . . ?
C7 C12 C13 113.1(5) . . ?
C11 C15 C16 110.9(5) . . ?
C11 C15 C17 113.8(4) . . ?
C16 C15 C17 109.8(5) . . ?
C19 C18 C23 122.3(4) . . ?
C19 C18 N2 119.2(4) . . ?
C23 C18 N2 118.3(4) . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 122.5(4) . . ?
C21 C20 C19 121.0(5) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 121.9(5) . . ?
C22 C23 C18 116.8(5) . . ?
C22 C23 C27 121.5(4) . . ?
C18 C23 C27 121.7(4) . . ?
C19 C24 C25 110.1(4) . . ?
C19 C24 C26 112.5(5) . . ?
C25 C24 C26 111.2(5) . . ?
C28 C27 C29 110.2(4) . . ?
C28 C27 C23 112.5(4) . . ?
C29 C27 C23 110.3(5) . . ?
F11_1 C17_1 F13_1 106.9(12) . . ?
F11_1 C17_1 F12_1 107.0(12) . . ?
F13_1 C17_1 F12_1 106.5(11) . . ?
F11_1 C17_1 C13_1 113.0(11) . . ?
F13_1 C17_1 C13_1 112.1(12) . . ?
F12_1 C17_1 C13_1 111.0(12) . . ?
F11'_1 C17'_1 F13'_1 107.1(12) . . ?
F11'_1 C17'_1 F12'_1 106.8(12) . . ?
F13'_1 C17'_1 F12'_1 107.2(12) . . ?
F11'_1 C17'_1 C13_1 114.2(12) . . ?
F13'_1 C17'_1 C13_1 109.2(12) . . ?
F12'_1 C17'_1 C13_1 112.0(14) . . ?
C16_1 C11_1 C12_1 115.4(4) . . ?
C16_1 C11_1 B1_1 124.5(4) . . ?
C12_1 C11_1 B1_1 119.4(4) . . ?
C13_1 C12_1 C11_1 123.0(4) . . ?
C12_1 C13_1 C14_1 120.0(4) . . ?
C12_1 C13_1 C17_1 114.7(6) . . ?
C14_1 C13_1 C17_1 125.3(6) . . ?
C12_1 C13_1 C17'_1 124.7(7) . . ?
C14_1 C13_1 C17'_1 115.2(7) . . ?
C15_1 C14_1 C13_1 118.3(4) . . ?
C14_1 C15_1 C16_1 121.3(4) . . ?
C14_1 C15_1 C18_1 119.0(4) . . ?
C16_1 C15_1 C18_1 119.6(4) . . ?
C11_1 C16_1 C15_1 121.9(4) . . ?
F14_1 C18_1 F16_1 106.2(4) . . ?
F14_1 C18_1 F15_1 106.8(4) . . ?
F16_1 C18_1 F15_1 104.8(4) . . ?
F14_1 C18_1 C15_1 113.6(4) . . ?
F16_1 C18_1 C15_1 113.1(4) . . ?
F15_1 C18_1 C15_1 111.8(4) . . ?
C22_1 C21_1 C26_1 115.8(4) . . ?
C22_1 C21_1 B1_1 124.0(4) . . ?
C26_1 C21_1 B1_1 119.9(3) . . ?
C23_1 C22_1 C21_1 122.2(4) . . ?
C24_1 C23_1 C22_1 121.2(4) . . ?
C24_1 C23_1 C27_1 119.9(4) . . ?
C22_1 C23_1 C27_1 118.8(4) . . ?
C23_1 C24_1 C25_1 117.9(4) . . ?
C24_1 C25_1 C26_1 120.8(4) . . ?
C24_1 C25_1 C28_1 118.1(4) . . ?
C26_1 C25_1 C28_1 121.0(4) . . ?
C25_1 C26_1 C21_1 122.0(4) . . ?
F23_1 C27_1 F21_1 106.9(5) . . ?
F23_1 C27_1 F22_1 106.1(4) . . ?
F21_1 C27_1 F22_1 105.0(4) . . ?
F23_1 C27_1 C23_1 113.8(4) . . ?
F21_1 C27_1 C23_1 111.9(4) . . ?
F22_1 C27_1 C23_1 112.5(4) . . ?
F25_1 C28_1 F26_1 108.0(4) . . ?
F25_1 C28_1 F24_1 104.8(4) . . ?
F26_1 C28_1 F24_1 104.4(4) . . ?
F25_1 C28_1 C25_1 112.5(4) . . ?
F26_1 C28_1 C25_1 113.9(4) . . ?
F24_1 C28_1 C25_1 112.5(4) . . ?
C36_1 C31_1 C32_1 115.1(4) . . ?
C36_1 C31_1 B1_1 122.8(4) . . ?
C32_1 C31_1 B1_1 121.7(4) . . ?
C33_1 C32_1 C31_1 123.3(4) . . ?
C32_1 C33_1 C34_1 120.2(4) . . ?
C32_1 C33_1 C37_1 118.1(4) . . ?
C34_1 C33_1 C37_1 121.7(4) . . ?
C35_1 C34_1 C33_1 118.0(4) . . ?
C34_1 C35_1 C36_1 121.1(4) . . ?
C34_1 C35_1 C38_1 120.1(4) . . ?
C36_1 C35_1 C38_1 118.7(4) . . ?
C31_1 C36_1 C35_1 122.2(4) . . ?
F32_1 C37_1 F31_1 106.1(5) . . ?
F32_1 C37_1 F33_1 105.7(4) . . ?
F31_1 C37_1 F33_1 104.9(4) . . ?
F32_1 C37_1 C33_1 113.3(4) . . ?
F31_1 C37_1 C33_1 112.9(4) . . ?
F33_1 C37_1 C33_1 113.1(4) . . ?
F34_1 C38_1 F36_1 105.2(4) . . ?
F34_1 C38_1 F35_1 106.5(4) . . ?
F36_1 C38_1 F35_1 105.3(4) . . ?
F34_1 C38_1 C35_1 112.3(4) . . ?
F36_1 C38_1 C35_1 113.7(4) . . ?
F35_1 C38_1 C35_1 113.1(4) . . ?
C42_1 C41_1 C46_1 115.8(4) . . ?
C42_1 C41_1 B1_1 120.1(4) . . ?
C46_1 C41_1 B1_1 123.7(4) . . ?
C41_1 C42_1 C43_1 122.3(4) . . ?
C44_1 C43_1 C42_1 120.0(4) . . ?
C44_1 C43_1 C47_1 121.6(4) . . ?
C42_1 C43_1 C47_1 118.4(5) . . ?
C45_1 C44_1 C43_1 118.7(4) . . ?
C44_1 C45_1 C46_1 121.0(4) . . ?
C44_1 C45_1 C48_1 118.8(4) . . ?
C46_1 C45_1 C48_1 120.2(4) . . ?
C45_1 C46_1 C41_1 122.1(4) . . ?
F41_1 C47_1 F42_1 106.8(5) . . ?
F41_1 C47_1 F43_1 105.4(4) . . ?
F42_1 C47_1 F43_1 106.5(4) . . ?
F41_1 C47_1 C43_1 112.3(4) . . ?
F42_1 C47_1 C43_1 112.6(4) . . ?
F43_1 C47_1 C43_1 112.7(5) . . ?
F44_1 C48_1 F45_1 106.4(5) . . ?
F44_1 C48_1 F46_1 107.4(5) . . ?
F45_1 C48_1 F46_1 105.7(4) . . ?
F44_1 C48_1 C45_1 113.8(4) . . ?
F45_1 C48_1 C45_1 111.7(4) . . ?
F46_1 C48_1 C45_1 111.3(5) . . ?
C21_1 B1_1 C31_1 113.4(3) . . ?
C21_1 B1_1 C11_1 115.9(3) . . ?
C31_1 B1_1 C11_1 102.5(3) . . ?
C21_1 B1_1 C41_1 103.7(3) . . ?
C31_1 B1_1 C41_1 111.7(3) . . ?
C11_1 B1_1 C41_1 110.0(3) . . ?
C2_2 C1_2 C6_2 121.2(5) . . ?
C1_2 C2_2 C3_2 118.3(5) . . ?
C4_2 C3_2 C2_2 120.8(5) . . ?
C5_2 C4_2 C3_2 121.2(5) . . ?
C4_2 C5_2 C6_2 118.6(5) . . ?
C1_2 C6_2 C5_2 119.9(6) . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_154bm

_database_code_depnum_ccdc_archive 'CCDC 2237152'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 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            'C118 H90 B2 Bi2 F44 Ga2 N4'
_chemical_formula_weight         2978.95

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'
Bi Bi -4.1077 10.2566 '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'
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                   14.5343(6)
_cell_length_b                   14.8399(5)
_cell_length_c                   15.7735(6)
_cell_angle_alpha                67.1304(16)
_cell_angle_beta                 67.4082(17)
_cell_angle_gamma                75.0320(16)
_cell_volume                     2870.33(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      33.21

_exptl_crystal_description       tablet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.643
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            121681
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         33.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22058
_reflns_number_gt                18670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The solvent molecule is disordered over two positions. All corresponding bond
 lengths and angles were restrained to be equal (SADI) and RIGU and SIMU
 restraints were applied to the displacement parameters of the solvent
 molecule's atoms. An isopropyl group is disordered over two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+2.4797P] 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         22058
_refine_ls_number_parameters     888
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1_1 Bi 0.50663(2) 0.55710(2) 0.05108(2) 0.02549(2) Uani 1 1 d . . . . .
Ga1_1 Ga 0.38633(2) 0.69415(2) -0.03852(2) 0.01716(4) Uani 1 1 d . . . . .
N1_1 N 0.36286(11) 0.82089(11) -0.02905(11) 0.0155(3) Uani 1 1 d . . . . .
N2_1 N 0.31152(11) 0.71796(11) -0.12064(11) 0.0152(3) Uani 1 1 d . . . . .
C1_1 C 0.30580(13) 0.89693(12) -0.07252(13) 0.0168(3) Uani 1 1 d . . . . .
C2_1 C 0.25701(14) 0.88878(13) -0.12961(13) 0.0179(3) Uani 1 1 d . . . . .
H2_1 H 0.215660 0.946356 -0.154687 0.021 Uiso 1 1 calc R U . . .
C3_1 C 0.26109(13) 0.80669(13) -0.15477(13) 0.0164(3) Uani 1 1 d . . . . .
C4_1 C 0.29492(16) 0.99474(14) -0.05989(16) 0.0249(4) Uani 1 1 d . . . . .
H4A_1 H 0.361630 1.013888 -0.079454 0.037 Uiso 1 1 calc R U . . .
H4B_1 H 0.259505 0.989528 0.008374 0.037 Uiso 1 1 calc R U . . .
H4C_1 H 0.256513 1.044663 -0.100358 0.037 Uiso 1 1 calc R U . . .
C5_1 C 0.20933(15) 0.81912(14) -0.22528(14) 0.0214(3) Uani 1 1 d . . . . .
H5A_1 H 0.167905 0.883535 -0.236288 0.032 Uiso 1 1 calc R U . . .
H5B_1 H 0.166537 0.766851 -0.198718 0.032 Uiso 1 1 calc R U . . .
H5C_1 H 0.259714 0.815102 -0.286907 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.41775(13) 0.82503(12) 0.02857(12) 0.0144(3) Uani 1 1 d . . . . .
C7_1 C 0.37270(14) 0.79326(14) 0.13057(13) 0.0186(3) Uani 1 1 d . . . . .
C8_1 C 0.43359(15) 0.77317(15) 0.18708(14) 0.0221(3) Uani 1 1 d . . . . .
H8_1 H 0.405653 0.750772 0.255827 0.027 Uiso 1 1 calc R U . . .
C9_1 C 0.53470(15) 0.78537(15) 0.14451(14) 0.0218(3) Uani 1 1 d . . . . .
H9_1 H 0.575600 0.769843 0.184241 0.026 Uiso 1 1 calc R U . . .
C10_1 C 0.57627(14) 0.82010(14) 0.04432(14) 0.0198(3) Uani 1 1 d . . . . .
H10_1 H 0.644932 0.830481 0.016114 0.024 Uiso 1 1 calc R U . . .
C11_1 C 0.51883(13) 0.83995(13) -0.01547(13) 0.0170(3) Uani 1 1 d . . . . .
C12_1 C 0.26218(15) 0.77900(18) 0.17867(15) 0.0266(4) Uani 1 1 d . . . . .
H12_1 H 0.227044 0.815623 0.129127 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.2482(2) 0.6703(3) 0.2148(3) 0.0607(9) Uani 1 1 d . . . . .
H13A_1 H 0.275259 0.645117 0.159833 0.091 Uiso 1 1 calc R U . . .
H13B_1 H 0.176453 0.663466 0.245697 0.091 Uiso 1 1 calc R U . . .
H13C_1 H 0.283836 0.632624 0.262079 0.091 Uiso 1 1 calc R U . . .
C14_1 C 0.2122(2) 0.8188(3) 0.2632(2) 0.0549(9) Uani 1 1 d . . . . .
H14A_1 H 0.222014 0.888186 0.241271 0.082 Uiso 1 1 calc R U . . .
H14B_1 H 0.242199 0.780592 0.314817 0.082 Uiso 1 1 calc R U . . .
H14C_1 H 0.140149 0.813442 0.288147 0.082 Uiso 1 1 calc R U . . .
C15_1 C 0.56709(15) 0.87593(16) -0.12515(14) 0.0245(4) Uani 1 1 d . . . . .
H15_1 H 0.514084 0.889770 -0.155941 0.029 Uiso 1 1 calc R U . . .
C16_1 C 0.6494(2) 0.7983(2) -0.1601(2) 0.0485(7) Uani 1 1 d . . . . .
H16A_1 H 0.678075 0.823062 -0.230933 0.073 Uiso 1 1 calc R U . . .
H16B_1 H 0.620692 0.737624 -0.140668 0.073 Uiso 1 1 calc R U . . .
H16C_1 H 0.702341 0.784365 -0.130930 0.073 Uiso 1 1 calc R U . . .
C17_1 C 0.6123(2) 0.97089(19) -0.15826(19) 0.0421(6) Uani 1 1 d . . . . .
H17A_1 H 0.636139 0.996673 -0.229357 0.063 Uiso 1 1 calc R U . . .
H17B_1 H 0.668827 0.957063 -0.133786 0.063 Uiso 1 1 calc R U . . .
H17C_1 H 0.561057 1.019838 -0.132898 0.063 Uiso 1 1 calc R U . . .
C18_1 C 0.32176(13) 0.63766(12) -0.15518(13) 0.0155(3) Uani 1 1 d . . . . .
C19_1 C 0.26041(14) 0.56228(16) -0.09761(16) 0.0242(4) Uani 1 1 d . . . . .
C20_1 C 0.27799(16) 0.48232(16) -0.12976(17) 0.0276(4) Uani 1 1 d . . . . .
H20_1 H 0.237293 0.430528 -0.092595 0.033 Uiso 1 1 calc R U . . .
C21_1 C 0.35339(15) 0.47678(14) -0.21457(15) 0.0230(4) Uani 1 1 d . . . . .
H21_1 H 0.363602 0.421849 -0.235381 0.028 Uiso 1 1 calc R U . . .
C22_1 C 0.41374(15) 0.55065(15) -0.26896(14) 0.0229(4) Uani 1 1 d . . . . .
H22_1 H 0.465762 0.545666 -0.326772 0.027 Uiso 1 1 calc R U . . .
C23_1 C 0.39989(15) 0.63298(14) -0.24071(13) 0.0196(3) Uani 1 1 d . . . . .
C24_1 C 0.1667(6) 0.5793(7) -0.0149(6) 0.0297(15) Uani 0.542(14) 1 d . . P A 3
H24_1 H 0.169111 0.641904 -0.006388 0.036 Uiso 0.542(14) 1 calc R U P A 3
C25_1 C 0.1738(6) 0.4956(10) 0.0763(5) 0.057(2) Uani 0.542(14) 1 d . . P A 3
H25A_1 H 0.171852 0.433241 0.069709 0.086 Uiso 0.542(14) 1 calc R U P A 3
H25B_1 H 0.117187 0.506465 0.131986 0.086 Uiso 0.542(14) 1 calc R U P A 3
H25C_1 H 0.237048 0.492954 0.086460 0.086 Uiso 0.542(14) 1 calc R U P A 3
C26_1 C 0.0669(4) 0.5887(6) -0.0322(5) 0.0434(16) Uani 0.542(14) 1 d . . P A 3
H26A_1 H 0.062790 0.645849 -0.089546 0.065 Uiso 0.542(14) 1 calc R U P A 3
H26B_1 H 0.010632 0.597420 0.024630 0.065 Uiso 0.542(14) 1 calc R U P A 3
H26C_1 H 0.063594 0.528822 -0.042615 0.065 Uiso 0.542(14) 1 calc R U P A 3
C24'_1 C 0.1879(6) 0.5561(6) 0.0062(7) 0.0239(14) Uani 0.458(14) 1 d . . P A 4
H24'_1 H 0.215560 0.589196 0.034104 0.029 Uiso 0.458(14) 1 calc R U P A 4
C25'_1 C 0.1667(6) 0.4544(6) 0.0789(7) 0.0350(16) Uani 0.458(14) 1 d . . P A 4
H25D_1 H 0.135340 0.422283 0.055020 0.052 Uiso 0.458(14) 1 calc R U P A 4
H25E_1 H 0.121299 0.460786 0.141511 0.052 Uiso 0.458(14) 1 calc R U P A 4
H25F_1 H 0.229925 0.414467 0.086946 0.052 Uiso 0.458(14) 1 calc R U P A 4
C26'_1 C 0.0893(5) 0.6179(5) -0.0081(6) 0.046(3) Uani 0.458(14) 1 d . . P A 4
H26D_1 H 0.099805 0.687289 -0.042044 0.069 Uiso 0.458(14) 1 calc R U P A 4
H26E_1 H 0.037488 0.611336 0.055258 0.069 Uiso 0.458(14) 1 calc R U P A 4
H26F_1 H 0.067685 0.594456 -0.046808 0.069 Uiso 0.458(14) 1 calc R U P A 4
C27_1 C 0.46890(19) 0.71190(18) -0.29925(14) 0.0316(5) Uani 1 1 d . . . . .
H27_1 H 0.441706 0.767295 -0.271633 0.038 Uiso 1 1 calc R U . . .
C28_1 C 0.5745(2) 0.6710(3) -0.29015(18) 0.0544(9) Uani 1 1 d . . . . .
H28A_1 H 0.604414 0.619396 -0.320646 0.082 Uiso 1 1 calc R U . . .
H28B_1 H 0.569665 0.643180 -0.221382 0.082 Uiso 1 1 calc R U . . .
H28C_1 H 0.616735 0.724362 -0.322642 0.082 Uiso 1 1 calc R U . . .
C29_1 C 0.47451(19) 0.75308(18) -0.40613(14) 0.0320(5) Uani 1 1 d . . . . .
H29A_1 H 0.518628 0.804917 -0.441001 0.048 Uiso 1 1 calc R U . . .
H29B_1 H 0.407080 0.780703 -0.411018 0.048 Uiso 1 1 calc R U . . .
H29C_1 H 0.501413 0.699997 -0.434829 0.048 Uiso 1 1 calc R U . . .
F11_2 F 0.72887(10) 0.77666(10) 0.50647(9) 0.0308(3) Uani 1 1 d . . . . .
F12_2 F 0.82598(16) 0.73346(14) 0.63031(13) 0.0557(5) Uani 1 1 d . . . . .
F13_2 F 1.01119(17) 0.62822(15) 0.60364(17) 0.0712(7) Uani 1 1 d . . . . .
F14_2 F 1.10029(12) 0.56910(12) 0.44295(15) 0.0567(5) Uani 1 1 d . . . . .
F15_2 F 1.00182(9) 0.60823(10) 0.31771(12) 0.0360(3) Uani 1 1 d . . . . .
F21_2 F 0.78752(9) 0.90758(9) 0.32116(9) 0.0255(2) Uani 1 1 d . . . . .
F22_2 F 0.62365(11) 1.03832(9) 0.34946(10) 0.0307(3) Uani 1 1 d . . . . .
F23_2 F 0.44277(10) 0.99772(10) 0.37022(10) 0.0318(3) Uani 1 1 d . . . . .
F24_2 F 0.42845(8) 0.81729(9) 0.37224(9) 0.0247(2) Uani 1 1 d . . . . .
F25_2 F 0.58684(8) 0.68277(8) 0.35271(8) 0.01765(19) Uani 1 1 d . . . . .
F31_2 F 0.66929(9) 0.59987(9) 0.50617(9) 0.0259(2) Uani 1 1 d . . . . .
F32_2 F 0.63327(11) 0.41496(10) 0.56534(10) 0.0379(3) Uani 1 1 d . . . . .
F33_2 F 0.72897(12) 0.30056(9) 0.44774(12) 0.0389(3) Uani 1 1 d . . . . .
F34_2 F 0.86465(11) 0.37716(10) 0.27197(12) 0.0359(3) Uani 1 1 d . . . . .
F35_2 F 0.90202(9) 0.56025(9) 0.21099(10) 0.0291(3) Uani 1 1 d . . . . .
F41_2 F 0.98674(9) 0.82102(10) 0.23777(10) 0.0286(3) Uani 1 1 d . . . . .
F42_2 F 1.07207(10) 0.90898(11) 0.05185(10) 0.0350(3) Uani 1 1 d . . . . .
F43_2 F 1.00644(11) 0.89870(11) -0.08469(10) 0.0373(3) Uani 1 1 d . . . . .
F44_2 F 0.84806(10) 0.79806(11) -0.02604(9) 0.0307(3) Uani 1 1 d . . . . .
F45_2 F 0.75729(8) 0.71309(9) 0.16161(8) 0.0212(2) Uani 1 1 d . . . . .
C10_2 C 0.86067(15) 0.69611(14) 0.40309(15) 0.0241(4) Uani 1 1 d . . . . .
C11_2 C 0.82088(17) 0.72460(16) 0.48511(16) 0.0282(4) Uani 1 1 d . . . . .
C12_2 C 0.8698(2) 0.7035(2) 0.5525(2) 0.0414(6) Uani 1 1 d . . . . .
C13_2 C 0.9639(2) 0.6508(2) 0.5387(2) 0.0472(8) Uani 1 1 d . . . . .
C14_2 C 1.00773(19) 0.62103(18) 0.4584(2) 0.0437(7) Uani 1 1 d . . . . .
C15_2 C 0.95559(16) 0.64262(16) 0.39375(18) 0.0308(5) Uani 1 1 d . . . . .
C20_2 C 0.69712(13) 0.78586(12) 0.33845(12) 0.0156(3) Uani 1 1 d . . . . .
C21_2 C 0.69914(14) 0.88108(13) 0.33473(13) 0.0182(3) Uani 1 1 d . . . . .
C22_2 C 0.61641(15) 0.95114(13) 0.34651(13) 0.0209(3) Uani 1 1 d . . . . .
C23_2 C 0.52429(15) 0.93069(14) 0.35817(13) 0.0209(3) Uani 1 1 d . . . . .
C24_2 C 0.51749(13) 0.83935(14) 0.35904(12) 0.0177(3) Uani 1 1 d . . . . .
C25_2 C 0.60276(13) 0.76996(12) 0.34915(12) 0.0150(3) Uani 1 1 d . . . . .
C30_2 C 0.78432(13) 0.59336(13) 0.35325(14) 0.0183(3) Uani 1 1 d . . . . .
C31_2 C 0.71903(14) 0.54769(14) 0.44435(14) 0.0209(3) Uani 1 1 d . . . . .
C32_2 C 0.69945(16) 0.45157(15) 0.47711(15) 0.0255(4) Uani 1 1 d . . . . .
C33_2 C 0.74751(16) 0.39390(14) 0.41821(17) 0.0276(4) Uani 1 1 d . . . . .
C34_2 C 0.81512(15) 0.43293(14) 0.32955(17) 0.0255(4) Uani 1 1 d . . . . .
C35_2 C 0.83272(14) 0.52997(14) 0.29942(15) 0.0223(4) Uani 1 1 d . . . . .
C40_2 C 0.86834(13) 0.75825(13) 0.21132(14) 0.0184(3) Uani 1 1 d . . . . .
C41_2 C 0.94907(14) 0.81112(14) 0.17664(15) 0.0223(4) Uani 1 1 d . . . . .
C42_2 C 0.99509(14) 0.85818(15) 0.07902(16) 0.0255(4) Uani 1 1 d . . . . .
C43_2 C 0.96282(15) 0.85369(15) 0.00984(15) 0.0261(4) Uani 1 1 d . . . . .
C44_2 C 0.88232(14) 0.80230(15) 0.04005(14) 0.0224(3) Uani 1 1 d . . . . .
C45_2 C 0.83767(13) 0.75827(13) 0.13767(14) 0.0183(3) Uani 1 1 d . . . . .
B1_2 B 0.80267(15) 0.70805(15) 0.32628(15) 0.0174(3) Uani 1 1 d . . . . .
F1_3 F 0.90746(18) 0.18756(17) 0.50549(18) 0.0516(7) Uani 0.787(4) 1 d D U P B
1
F2_3 F 0.7818(2) 0.0532(2) 0.5834(2) 0.0692(8) Uani 0.787(4) 1 d D U P B 1
C1_3 C 0.9190(3) 0.1237(3) 0.4594(3) 0.0353(7) Uani 0.787(4) 1 d D U P B 1
C2_3 C 0.8543(3) 0.0543(3) 0.4997(3) 0.0413(8) Uani 0.787(4) 1 d D U P B 1
C3_3 C 0.8631(6) -0.0118(5) 0.4546(5) 0.0500(13) Uani 0.787(4) 1 d D U P B 1
H3_3 H 0.816512 -0.058026 0.481437 0.060 Uiso 0.787(4) 1 calc R U P B 1
C4_3 C 0.9410(5) -0.0093(5) 0.3696(4) 0.0544(14) Uani 0.787(4) 1 d D U P B 1
H4_3 H 0.949593 -0.055513 0.338183 0.065 Uiso 0.787(4) 1 calc R U P B 1
C5_3 C 1.0062(4) 0.0594(4) 0.3301(3) 0.0534(11) Uani 0.787(4) 1 d D U P B 1
H5_3 H 1.059633 0.060151 0.271457 0.064 Uiso 0.787(4) 1 calc R U P B 1
C6_3 C 0.9956(3) 0.1274(3) 0.3739(3) 0.0459(9) Uani 0.787(4) 1 d D U P B 1
H6_3 H 1.040255 0.175676 0.345527 0.055 Uiso 0.787(4) 1 calc R U P B 1
F1_4 F 1.0867(13) 0.1910(12) 0.2542(16) 0.161(8) Uani 0.213(4) 1 d D U P B 2
F2_4 F 1.1060(11) 0.0205(13) 0.2221(13) 0.138(7) Uani 0.213(4) 1 d D U P B 2
C1_4 C 1.0205(13) 0.1264(11) 0.3149(14) 0.089(5) Uani 0.213(4) 1 d D U P B 2
C2_4 C 1.0281(13) 0.0403(11) 0.2979(14) 0.077(5) Uani 0.213(4) 1 d D U P B 2
C3_4 C 0.960(2) -0.0243(16) 0.358(2) 0.082(7) Uani 0.213(4) 1 d D U P B 2
H3_4 H 0.962943 -0.081867 0.343539 0.099 Uiso 0.213(4) 1 calc R U P B 2
C4_4 C 0.887(2) -0.006(2) 0.439(2) 0.079(7) Uani 0.213(4) 1 d D U P B 2
H4_4 H 0.844333 -0.054601 0.484168 0.094 Uiso 0.213(4) 1 calc R U P B 2
C5_4 C 0.8765(16) 0.0818(14) 0.4534(17) 0.099(7) Uani 0.213(4) 1 d D U P B 2
H5_4 H 0.820944 0.098619 0.503768 0.119 Uiso 0.213(4) 1 calc R U P B 2
C6_4 C 0.9471(15) 0.1453(12) 0.3946(15) 0.087(6) Uani 0.213(4) 1 d D U P B 2
H6_4 H 0.945181 0.202340 0.409151 0.105 Uiso 0.213(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1_1 Ga1_1 2.6492(2) . ?
Bi1_1 Bi1_1 2.83467(15) 2_665 ?
Ga1_1 N2_1 1.8742(14) . ?
Ga1_1 N1_1 1.8772(14) . ?
N1_1 C1_1 1.335(2) . ?
N1_1 C6_1 1.446(2) . ?
N2_1 C3_1 1.347(2) . ?
N2_1 C18_1 1.446(2) . ?
C1_1 C2_1 1.396(2) . ?
C1_1 C4_1 1.501(2) . ?
C2_1 C3_1 1.402(2) . ?
C3_1 C5_1 1.500(2) . ?
C6_1 C11_1 1.398(2) . ?
C6_1 C7_1 1.414(2) . ?
C7_1 C8_1 1.389(3) . ?
C7_1 C12_1 1.522(3) . ?
C8_1 C9_1 1.389(3) . ?
C9_1 C10_1 1.386(3) . ?
C10_1 C11_1 1.391(2) . ?
C11_1 C15_1 1.521(3) . ?
C12_1 C14_1 1.517(3) . ?
C12_1 C13_1 1.528(4) . ?
C15_1 C17_1 1.528(3) . ?
C15_1 C16_1 1.529(3) . ?
C18_1 C23_1 1.403(3) . ?
C18_1 C19_1 1.405(3) . ?
C19_1 C20_1 1.394(3) . ?
C19_1 C24_1 1.527(8) . ?
C19_1 C24'_1 1.552(9) . ?
C20_1 C21_1 1.382(3) . ?
C21_1 C22_1 1.376(3) . ?
C22_1 C23_1 1.400(3) . ?
C23_1 C27_1 1.512(3) . ?
C24_1 C25_1 1.510(11) . ?
C24_1 C26_1 1.540(8) . ?
C24'_1 C25'_1 1.521(10) . ?
C24'_1 C26'_1 1.535(9) . ?
C27_1 C29_1 1.530(3) . ?
C27_1 C28_1 1.538(4) . ?
F11_2 C11_2 1.349(3) . ?
F12_2 C12_2 1.337(4) . ?
F13_2 C13_2 1.337(3) . ?
F14_2 C14_2 1.350(3) . ?
F15_2 C15_2 1.353(3) . ?
F21_2 C21_2 1.355(2) . ?
F22_2 C22_2 1.345(2) . ?
F23_2 C23_2 1.340(2) . ?
F24_2 C24_2 1.336(2) . ?
F25_2 C25_2 1.3488(19) . ?
F31_2 C31_2 1.352(2) . ?
F32_2 C32_2 1.346(2) . ?
F33_2 C33_2 1.343(2) . ?
F34_2 C34_2 1.342(3) . ?
F35_2 C35_2 1.352(2) . ?
F41_2 C41_2 1.345(2) . ?
F42_2 C42_2 1.349(2) . ?
F43_2 C43_2 1.338(2) . ?
F44_2 C44_2 1.343(2) . ?
F45_2 C45_2 1.351(2) . ?
C10_2 C11_2 1.382(3) . ?
C10_2 C15_2 1.387(3) . ?
C10_2 B1_2 1.659(3) . ?
C11_2 C12_2 1.393(3) . ?
C12_2 C13_2 1.371(4) . ?
C13_2 C14_2 1.370(5) . ?
C14_2 C15_2 1.390(3) . ?
C20_2 C25_2 1.387(2) . ?
C20_2 C21_2 1.399(2) . ?
C20_2 B1_2 1.660(3) . ?
C21_2 C22_2 1.376(3) . ?
C22_2 C23_2 1.377(3) . ?
C23_2 C24_2 1.379(3) . ?
C24_2 C25_2 1.392(2) . ?
C30_2 C35_2 1.386(3) . ?
C30_2 C31_2 1.397(3) . ?
C30_2 B1_2 1.653(3) . ?
C31_2 C32_2 1.381(3) . ?
C32_2 C33_2 1.376(3) . ?
C33_2 C34_2 1.366(3) . ?
C34_2 C35_2 1.389(3) . ?
C40_2 C41_2 1.393(2) . ?
C40_2 C45_2 1.395(3) . ?
C40_2 B1_2 1.656(3) . ?
C41_2 C42_2 1.386(3) . ?
C42_2 C43_2 1.371(3) . ?
C43_2 C44_2 1.388(3) . ?
C44_2 C45_2 1.374(3) . ?
F1_3 C1_3 1.347(4) . ?
F2_3 C2_3 1.333(5) . ?
C1_3 C2_3 1.371(5) . ?
C1_3 C6_3 1.372(5) . ?
C2_3 C3_3 1.376(5) . ?
C3_3 C4_3 1.378(7) . ?
C4_3 C5_3 1.370(6) . ?
C5_3 C6_3 1.379(6) . ?
F1_4 C1_4 1.348(12) . ?
F2_4 C2_4 1.364(12) . ?
C1_4 C2_4 1.374(11) . ?
C1_4 C6_4 1.374(11) . ?
C2_4 C3_4 1.362(11) . ?
C3_4 C4_4 1.383(12) . ?
C4_4 C5_4 1.375(12) . ?
C5_4 C6_4 1.375(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
Ga1_1 Bi1_1 Bi1_1 84.838(6) . 2_665 ?
N2_1 Ga1_1 N1_1 98.76(6) . . ?
N2_1 Ga1_1 Bi1_1 142.94(4) . . ?
N1_1 Ga1_1 Bi1_1 118.23(4) . . ?
C1_1 N1_1 C6_1 125.21(14) . . ?
C1_1 N1_1 Ga1_1 124.15(12) . . ?
C6_1 N1_1 Ga1_1 110.61(11) . . ?
C3_1 N2_1 C18_1 121.42(14) . . ?
C3_1 N2_1 Ga1_1 123.03(12) . . ?
C18_1 N2_1 Ga1_1 115.11(11) . . ?
N1_1 C1_1 C2_1 122.42(15) . . ?
N1_1 C1_1 C4_1 118.43(16) . . ?
C2_1 C1_1 C4_1 119.15(16) . . ?
C1_1 C2_1 C3_1 128.44(16) . . ?
N2_1 C3_1 C2_1 123.11(15) . . ?
N2_1 C3_1 C5_1 118.49(15) . . ?
C2_1 C3_1 C5_1 118.37(15) . . ?
C11_1 C6_1 C7_1 122.14(16) . . ?
C11_1 C6_1 N1_1 119.15(15) . . ?
C7_1 C6_1 N1_1 117.35(15) . . ?
C8_1 C7_1 C6_1 117.62(17) . . ?
C8_1 C7_1 C12_1 120.10(17) . . ?
C6_1 C7_1 C12_1 122.26(16) . . ?
C9_1 C8_1 C7_1 120.94(18) . . ?
C10_1 C9_1 C8_1 120.34(17) . . ?
C9_1 C10_1 C11_1 120.91(17) . . ?
C10_1 C11_1 C6_1 117.98(16) . . ?
C10_1 C11_1 C15_1 119.70(16) . . ?
C6_1 C11_1 C15_1 122.32(16) . . ?
C14_1 C12_1 C7_1 112.34(17) . . ?
C14_1 C12_1 C13_1 108.7(2) . . ?
C7_1 C12_1 C13_1 111.4(2) . . ?
C11_1 C15_1 C17_1 110.93(17) . . ?
C11_1 C15_1 C16_1 111.43(19) . . ?
C17_1 C15_1 C16_1 108.9(2) . . ?
C23_1 C18_1 C19_1 122.23(16) . . ?
C23_1 C18_1 N2_1 118.22(15) . . ?
C19_1 C18_1 N2_1 119.22(16) . . ?
C20_1 C19_1 C18_1 117.46(18) . . ?
C20_1 C19_1 C24_1 122.2(3) . . ?
C18_1 C19_1 C24_1 119.3(4) . . ?
C20_1 C19_1 C24'_1 118.9(3) . . ?
C18_1 C19_1 C24'_1 122.8(3) . . ?
C21_1 C20_1 C19_1 121.38(19) . . ?
C22_1 C21_1 C20_1 120.17(17) . . ?
C21_1 C22_1 C23_1 121.24(18) . . ?
C22_1 C23_1 C18_1 117.49(17) . . ?
C22_1 C23_1 C27_1 120.72(18) . . ?
C18_1 C23_1 C27_1 121.77(17) . . ?
C25_1 C24_1 C19_1 107.1(6) . . ?
C25_1 C24_1 C26_1 111.4(6) . . ?
C19_1 C24_1 C26_1 114.4(5) . . ?
C25'_1 C24'_1 C26'_1 109.5(6) . . ?
C25'_1 C24'_1 C19_1 117.7(7) . . ?
C26'_1 C24'_1 C19_1 105.1(5) . . ?
C23_1 C27_1 C29_1 112.15(18) . . ?
C23_1 C27_1 C28_1 110.1(2) . . ?
C29_1 C27_1 C28_1 110.29(19) . . ?
C11_2 C10_2 C15_2 113.35(19) . . ?
C11_2 C10_2 B1_2 127.11(18) . . ?
C15_2 C10_2 B1_2 119.1(2) . . ?
F11_2 C11_2 C10_2 121.64(17) . . ?
F11_2 C11_2 C12_2 113.9(2) . . ?
C10_2 C11_2 C12_2 124.5(2) . . ?
F12_2 C12_2 C13_2 119.9(2) . . ?
F12_2 C12_2 C11_2 120.9(3) . . ?
C13_2 C12_2 C11_2 119.3(3) . . ?
F13_2 C13_2 C14_2 120.9(3) . . ?
F13_2 C13_2 C12_2 120.1(3) . . ?
C14_2 C13_2 C12_2 119.0(2) . . ?
F14_2 C14_2 C13_2 120.3(2) . . ?
F14_2 C14_2 C15_2 120.0(3) . . ?
C13_2 C14_2 C15_2 119.7(2) . . ?
F15_2 C15_2 C10_2 119.18(19) . . ?
F15_2 C15_2 C14_2 116.7(2) . . ?
C10_2 C15_2 C14_2 124.1(3) . . ?
C25_2 C20_2 C21_2 112.90(16) . . ?
C25_2 C20_2 B1_2 127.65(15) . . ?
C21_2 C20_2 B1_2 119.41(15) . . ?
F21_2 C21_2 C22_2 116.10(16) . . ?
F21_2 C21_2 C20_2 119.04(16) . . ?
C22_2 C21_2 C20_2 124.84(17) . . ?
F22_2 C22_2 C21_2 120.97(18) . . ?
F22_2 C22_2 C23_2 119.45(17) . . ?
C21_2 C22_2 C23_2 119.56(17) . . ?
F23_2 C23_2 C22_2 120.47(17) . . ?
F23_2 C23_2 C24_2 120.86(18) . . ?
C22_2 C23_2 C24_2 118.65(17) . . ?
F24_2 C24_2 C23_2 119.61(16) . . ?
F24_2 C24_2 C25_2 120.60(16) . . ?
C23_2 C24_2 C25_2 119.76(17) . . ?
F25_2 C25_2 C20_2 121.24(15) . . ?
F25_2 C25_2 C24_2 114.57(15) . . ?
C20_2 C25_2 C24_2 124.18(16) . . ?
C35_2 C30_2 C31_2 112.67(17) . . ?
C35_2 C30_2 B1_2 128.17(16) . . ?
C31_2 C30_2 B1_2 118.91(17) . . ?
F31_2 C31_2 C32_2 116.07(17) . . ?
F31_2 C31_2 C30_2 119.15(16) . . ?
C32_2 C31_2 C30_2 124.78(19) . . ?
F32_2 C32_2 C33_2 120.33(18) . . ?
F32_2 C32_2 C31_2 120.3(2) . . ?
C33_2 C32_2 C31_2 119.33(19) . . ?
F33_2 C33_2 C34_2 120.5(2) . . ?
F33_2 C33_2 C32_2 120.6(2) . . ?
C34_2 C33_2 C32_2 118.85(18) . . ?
F34_2 C34_2 C33_2 119.81(18) . . ?
F34_2 C34_2 C35_2 120.2(2) . . ?
C33_2 C34_2 C35_2 120.0(2) . . ?
F35_2 C35_2 C30_2 120.92(17) . . ?
F35_2 C35_2 C34_2 114.78(18) . . ?
C30_2 C35_2 C34_2 124.30(19) . . ?
C41_2 C40_2 C45_2 113.09(17) . . ?
C41_2 C40_2 B1_2 126.94(17) . . ?
C45_2 C40_2 B1_2 119.68(15) . . ?
F41_2 C41_2 C42_2 115.23(16) . . ?
F41_2 C41_2 C40_2 121.12(18) . . ?
C42_2 C41_2 C40_2 123.64(19) . . ?
F42_2 C42_2 C43_2 119.76(18) . . ?
F42_2 C42_2 C41_2 119.74(19) . . ?
C43_2 C42_2 C41_2 120.51(18) . . ?
F43_2 C43_2 C42_2 121.24(19) . . ?
F43_2 C43_2 C44_2 120.3(2) . . ?
C42_2 C43_2 C44_2 118.47(18) . . ?
F44_2 C44_2 C45_2 121.12(17) . . ?
F44_2 C44_2 C43_2 119.75(18) . . ?
C45_2 C44_2 C43_2 119.12(19) . . ?
F45_2 C45_2 C44_2 115.69(17) . . ?
F45_2 C45_2 C40_2 119.16(16) . . ?
C44_2 C45_2 C40_2 125.15(17) . . ?
C30_2 B1_2 C40_2 113.70(15) . . ?
C30_2 B1_2 C10_2 102.28(14) . . ?
C40_2 B1_2 C10_2 113.01(14) . . ?
C30_2 B1_2 C20_2 113.31(14) . . ?
C40_2 B1_2 C20_2 102.22(14) . . ?
C10_2 B1_2 C20_2 112.76(16) . . ?
F1_3 C1_3 C2_3 119.2(3) . . ?
F1_3 C1_3 C6_3 120.2(3) . . ?
C2_3 C1_3 C6_3 120.6(3) . . ?
F2_3 C2_3 C1_3 118.2(3) . . ?
F2_3 C2_3 C3_3 120.8(4) . . ?
C1_3 C2_3 C3_3 121.0(4) . . ?
C2_3 C3_3 C4_3 118.5(4) . . ?
C5_3 C4_3 C3_3 120.3(4) . . ?
C4_3 C5_3 C6_3 121.2(4) . . ?
C1_3 C6_3 C5_3 118.4(4) . . ?
F1_4 C1_4 C2_4 119.7(10) . . ?
F1_4 C1_4 C6_4 120.2(10) . . ?
C2_4 C1_4 C6_4 120.0(9) . . ?
C3_4 C2_4 F2_4 121.4(10) . . ?
C3_4 C2_4 C1_4 120.0(9) . . ?
F2_4 C2_4 C1_4 118.6(10) . . ?
C2_4 C3_4 C4_4 120.1(10) . . ?
C5_4 C4_4 C3_4 119.8(10) . . ?
C4_4 C5_4 C6_4 119.4(10) . . ?
C1_4 C6_4 C5_4 120.1(10) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_073jtm

_database_code_depnum_ccdc_archive 'CCDC 2237146'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mw_073jtm           
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Ga1             4.04 eA-3  
RESPONSE: residual absorption
;
_vrf_PLAT331_mw_073jtm           
;
PROBLEM: Small Aver Phenyl C-C Dist C1_1     --C6_1     .       1.36 Ang.  
RESPONSE: diffuse disorder that cannot be resolved
;
# end Validation Reply Form 
_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            'C72 H92 Bi2 F8 Ga2 N4 O6 S2'
_chemical_formula_weight         1883.01

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'
Bi Bi -4.1077 10.2566 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.988(2)
_cell_length_b                   15.4048(11)
_cell_length_c                   22.156(3)
_cell_angle_alpha                90
_cell_angle_beta                 127.4745(11)
_cell_angle_gamma                90
_cell_volume                     7581.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.12

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    5.458
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.503
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            156910
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         33.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14700
_reflns_number_gt                12379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 One of the di-isopropyl phenyl groups is disordered over two positions. The
 bond lengths of its phenyl ring were restrained to be equal (SADI). RIGU
 restraints were applied to the displacement parameters of the whole group. The
 displacement ellipsoids of the solvent molecule suggest disorder but refineing
 an alternate orientation failed. Instead RIGU restraints were applied to the
 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)+(0.0439P)²+32.6185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14700
_refine_ls_number_parameters     550
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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
Bi1 Bi 0.47875(2) 0.55959(2) 0.52683(2) 0.02392(3) Uani 1 1 d . . . . .
Ga1 Ga 0.57536(2) 0.65721(2) 0.58077(2) 0.01762(6) Uani 1 1 d . . . . .
S1 S 0.67077(3) 0.73289(4) 0.75628(3) 0.02047(11) Uani 1 1 d . . . . .
F1 F 0.69044(12) 0.60141(15) 0.84418(13) 0.0442(5) Uani 1 1 d . . . . .
F2 F 0.72115(12) 0.72510(17) 0.90100(11) 0.0469(6) Uani 1 1 d . . . . .
F3 F 0.62683(12) 0.6932(2) 0.82913(15) 0.0512(6) Uani 1 1 d . . . . .
O1 O 0.62049(9) 0.67985(13) 0.69329(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.72750(9) 0.71549(16) 0.77233(12) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.65476(11) 0.82122(14) 0.75482(13) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.64391(10) 0.64804(16) 0.58067(12) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.55358(12) 0.77537(16) 0.54463(15) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.67683(13) 0.7202(2) 0.59875(15) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.65619(15) 0.8035(2) 0.59729(16) 0.0325(7) Uani 1 1 d . . . . .
H2 H 0.686037 0.847653 0.620567 0.039 Uiso 1 1 calc R U . . .
C3 C 0.59769(16) 0.8309(2) 0.56634(17) 0.0378(8) Uani 1 1 d . . . . .
C4 C 0.74055(15) 0.7112(3) 0.6245(2) 0.0400(8) Uani 1 1 d . . . . .
H4A H 0.742613 0.662668 0.597512 0.060 Uiso 1 1 calc R U . . .
H4B H 0.767828 0.700125 0.679341 0.060 Uiso 1 1 calc R U . . .
H4C H 0.752503 0.764906 0.613226 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5859(2) 0.9271(2) 0.5592(3) 0.0618(16) Uani 1 1 d . . . . .
H5A H 0.612282 0.956593 0.550564 0.093 Uiso 1 1 calc R U . . .
H5B H 0.593916 0.949023 0.606095 0.093 Uiso 1 1 calc R U . . .
H5C H 0.543752 0.938342 0.516228 0.093 Uiso 1 1 calc R U . . .
C6 C 0.65995(11) 0.56598(19) 0.56495(15) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.68484(12) 0.4989(2) 0.61911(16) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.69247(15) 0.4170(2) 0.59859(19) 0.0341(7) Uani 1 1 d . . . . .
H8 H 0.708393 0.370797 0.634275 0.041 Uiso 1 1 calc R U . . .
C9 C 0.67722(15) 0.4024(3) 0.5273(2) 0.0380(8) Uani 1 1 d . . . . .
H9 H 0.681968 0.346328 0.513727 0.046 Uiso 1 1 calc R U . . .
C10 C 0.65496(15) 0.4702(3) 0.47559(18) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.645379 0.460034 0.427041 0.044 Uiso 1 1 calc R U . . .
C11 C 0.64626(13) 0.5526(2) 0.49279(16) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.70566(14) 0.5129(2) 0.69984(16) 0.0278(6) Uani 1 1 d . . . . .
H12 H 0.693764 0.572923 0.703050 0.033 Uiso 1 1 calc R U . . .
C13 C 0.77393(16) 0.5062(3) 0.75662(18) 0.0396(8) Uani 1 1 d . . . . .
H13A H 0.786764 0.448162 0.753670 0.059 Uiso 1 1 calc R U . . .
H13B H 0.786548 0.516120 0.808136 0.059 Uiso 1 1 calc R U . . .
H13C H 0.792421 0.549913 0.744601 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6762(2) 0.4492(3) 0.7208(2) 0.0426(8) Uani 1 1 d . . . . .
H14A H 0.632383 0.455620 0.685111 0.064 Uiso 1 1 calc R U . . .
H14B H 0.690040 0.461262 0.772560 0.064 Uiso 1 1 calc R U . . .
H14C H 0.687352 0.389782 0.718149 0.064 Uiso 1 1 calc R U . . .
C15 C 0.62237(16) 0.6238(3) 0.43366(18) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.614490 0.676393 0.452858 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6688(2) 0.6479(4) 0.4208(2) 0.0533(12) Uani 1 1 d . . . . .
H16A H 0.674913 0.598335 0.398423 0.080 Uiso 1 1 calc R U . . .
H16B H 0.707088 0.662978 0.469592 0.080 Uiso 1 1 calc R U . . .
H16C H 0.654128 0.697652 0.386261 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5631(2) 0.5969(4) 0.3577(2) 0.0568(13) Uani 1 1 d . . . . .
H17A H 0.546361 0.646572 0.322801 0.085 Uiso 1 1 calc R U . . .
H17B H 0.534349 0.577861 0.366388 0.085 Uiso 1 1 calc R U . . .
H17C H 0.570769 0.549242 0.335318 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4938(3) 0.8006(5) 0.4969(4) 0.0196(9) Uani 0.573(8) 1 d D . P A 1
C19 C 0.4713(3) 0.8312(4) 0.5346(3) 0.0223(10) Uani 0.573(8) 1 d D . P A 1
C20 C 0.4095(3) 0.8480(4) 0.4912(3) 0.0276(11) Uani 0.573(8) 1 d D . P A 1
H20 H 0.392992 0.868400 0.515491 0.033 Uiso 0.573(8) 1 calc R U P A 1
C21 C 0.3721(3) 0.8352(5) 0.4133(4) 0.0295(13) Uani 0.573(8) 1 d D . P A 1
H21 H 0.330162 0.845888 0.384682 0.035 Uiso 0.573(8) 1 calc R U P A 1
C22 C 0.3953(3) 0.8072(5) 0.3770(4) 0.0284(13) Uani 0.573(8) 1 d D . P A 1
H22 H 0.369154 0.800852 0.323289 0.034 Uiso 0.573(8) 1 calc R U P A 1
C23 C 0.4566(3) 0.7878(4) 0.4176(3) 0.0214(11) Uani 0.573(8) 1 d D . P A 1
C24 C 0.5101(3) 0.8437(4) 0.6202(3) 0.0257(11) Uani 0.573(8) 1 d . . P A 1
H24 H 0.552944 0.832925 0.641379 0.031 Uiso 0.573(8) 1 calc R U P A 1
C25 C 0.4937(3) 0.7792(6) 0.6563(4) 0.0377(15) Uani 0.573(8) 1 d . . P A 1
H25A H 0.452107 0.789146 0.637171 0.057 Uiso 0.573(8) 1 calc R U P A 1
H25B H 0.520828 0.786550 0.711612 0.057 Uiso 0.573(8) 1 calc R U P A 1
H25C H 0.497647 0.720138 0.643348 0.057 Uiso 0.573(8) 1 calc R U P A 1
C26 C 0.5058(3) 0.9369(4) 0.6411(4) 0.0401(17) Uani 0.573(8) 1 d . . P A 1
H26A H 0.516623 0.977825 0.617412 0.060 Uiso 0.573(8) 1 calc R U P A 1
H26B H 0.533470 0.943879 0.696503 0.060 Uiso 0.573(8) 1 calc R U P A 1
H26C H 0.464507 0.948325 0.622818 0.060 Uiso 0.573(8) 1 calc R U P A 1
C27 C 0.4814(3) 0.7542(4) 0.3770(3) 0.0260(11) Uani 0.573(8) 1 d . . P A 1
H27 H 0.511918 0.708454 0.409947 0.031 Uiso 0.573(8) 1 calc R U P A 1
C28 C 0.4339(5) 0.7134(7) 0.3004(5) 0.0358(18) Uani 0.573(8) 1 d . . P A 1
H28A H 0.404669 0.757649 0.265777 0.054 Uiso 0.573(8) 1 calc R U P A 1
H28B H 0.413273 0.667088 0.306713 0.054 Uiso 0.573(8) 1 calc R U P A 1
H28C H 0.453176 0.688932 0.279190 0.054 Uiso 0.573(8) 1 calc R U P A 1
C29 C 0.5131(4) 0.8253(4) 0.3657(3) 0.0372(15) Uani 0.573(8) 1 d . . P A 1
H29A H 0.530512 0.800495 0.342304 0.056 Uiso 0.573(8) 1 calc R U P A 1
H29B H 0.545176 0.850683 0.415085 0.056 Uiso 0.573(8) 1 calc R U P A 1
H29C H 0.483991 0.870498 0.332494 0.056 Uiso 0.573(8) 1 calc R U P A 1
C18' C 0.4872(4) 0.8005(7) 0.5119(5) 0.0196(9) Uani 0.427(8) 1 d D . P A 2
C19' C 0.4649(3) 0.8164(5) 0.5526(5) 0.0223(13) Uani 0.427(8) 1 d D . P A 2
C20' C 0.4031(3) 0.8319(6) 0.5122(5) 0.0284(16) Uani 0.427(8) 1 d D . P A 2
H20' H 0.387460 0.843505 0.539229 0.034 Uiso 0.427(8) 1 calc R U P A 2
C21' C 0.3644(4) 0.8306(7) 0.4331(5) 0.0318(19) Uani 0.427(8) 1 d D . P A 2
H21' H 0.322799 0.843076 0.406353 0.038 Uiso 0.427(8) 1 calc R U P A 2
C22' C 0.3867(4) 0.8112(7) 0.3941(5) 0.0276(17) Uani 0.427(8) 1 d D . P A 2
H22' H 0.359753 0.807383 0.340159 0.033 Uiso 0.427(8) 1 calc R U P A 2
C23' C 0.4480(4) 0.7968(7) 0.4314(5) 0.0253(16) Uani 0.427(8) 1 d D . P A 2
C24' C 0.5039(3) 0.8171(6) 0.6383(5) 0.0255(15) Uani 0.427(8) 1 d . . P A 2
H24' H 0.546785 0.813914 0.657911 0.031 Uiso 0.427(8) 1 calc R U P A 2
C25' C 0.4910(4) 0.7363(8) 0.6670(5) 0.0365(18) Uani 0.427(8) 1 d . . P A 2
H25D H 0.451188 0.741774 0.655103 0.055 Uiso 0.427(8) 1 calc R U P A 2
H25E H 0.521698 0.731192 0.722196 0.055 Uiso 0.427(8) 1 calc R U P A 2
H25F H 0.491932 0.684504 0.642108 0.055 Uiso 0.427(8) 1 calc R U P A 2
C26' C 0.4968(4) 0.8984(7) 0.6709(6) 0.043(2) Uani 0.427(8) 1 d . . P A 2
H26D H 0.505155 0.949592 0.652475 0.064 Uiso 0.427(8) 1 calc R U P A 2
H26E H 0.525161 0.896426 0.726575 0.064 Uiso 0.427(8) 1 calc R U P A 2
H26F H 0.455562 0.901602 0.654758 0.064 Uiso 0.427(8) 1 calc R U P A 2
C27' C 0.4708(4) 0.7797(8) 0.3852(5) 0.0324(18) Uani 0.427(8) 1 d . . P A 2
H27' H 0.510058 0.748328 0.418570 0.039 Uiso 0.427(8) 1 calc R U P A 2
C28' C 0.4278(7) 0.7234(11) 0.3151(7) 0.041(3) Uani 0.427(8) 1 d . . P A 2
H28D H 0.389566 0.754045 0.280230 0.062 Uiso 0.427(8) 1 calc R U P A 2
H28E H 0.420662 0.668526 0.330773 0.062 Uiso 0.427(8) 1 calc R U P A 2
H28F H 0.445773 0.711442 0.289302 0.062 Uiso 0.427(8) 1 calc R U P A 2
C29' C 0.4823(6) 0.8657(10) 0.3616(6) 0.060(4) Uani 0.427(8) 1 d . . P A 2
H29D H 0.498073 0.854216 0.333266 0.091 Uiso 0.427(8) 1 calc R U P A 2
H29E H 0.511635 0.899848 0.407139 0.091 Uiso 0.427(8) 1 calc R U P A 2
H29F H 0.444465 0.898173 0.329414 0.091 Uiso 0.427(8) 1 calc R U P A 2
C30 C 0.67714(15) 0.6853(2) 0.83688(17) 0.0304(6) Uani 1 1 d . . . . .
C1_1 C 0.8145(2) 0.4752(3) 1.0142(3) 0.0456(9) Uani 1 1 d . . . . .
C2_1 C 0.80886(19) 0.5453(3) 1.0453(3) 0.0603(14) Uani 1 1 d . . . . .
H2_1 H 0.788925 0.596176 1.016201 0.072 Uiso 1 1 calc R U . . .
C3_1 C 0.8335(3) 0.5405(5) 1.1220(4) 0.093(2) Uani 1 1 d . . . . .
H3_1 H 0.828843 0.588476 1.144946 0.112 Uiso 1 1 calc R U . . .
C4_1 C 0.8633(2) 0.4706(5) 1.1641(3) 0.0667(15) Uani 1 1 d . . . . .
H4_1 H 0.881440 0.470254 1.216866 0.080 Uiso 1 1 calc R U . . .
C5_1 C 0.8677(3) 0.4008(4) 1.1315(3) 0.0769(19) Uani 1 1 d . . . . .
H5_1 H 0.887867 0.350216 1.160932 0.092 Uiso 1 1 calc R U . . .
C6_1 C 0.8427(4) 0.4023(3) 1.0549(3) 0.092(3) Uani 1 1 d . . . . .
H6_1 H 0.845277 0.352879 1.031434 0.111 Uiso 1 1 calc R U . . .
F1_1 F 0.7906(2) 0.4774(3) 0.9419(2) 0.0947(14) 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
Bi1 Ga1 2.6587(3) . ?
Bi1 Bi1 2.8145(2) 5_666 ?
Ga1 N1 1.925(2) . ?
Ga1 N2 1.932(2) . ?
Ga1 O1 2.0250(19) . ?
S1 O2 1.426(2) . ?
S1 O3 1.427(2) . ?
S1 O1 1.485(2) . ?
S1 C30 1.836(3) . ?
F1 C30 1.328(4) . ?
F2 C30 1.335(4) . ?
F3 C30 1.316(4) . ?
N1 C1 1.340(4) . ?
N1 C6 1.453(4) . ?
N2 C3 1.328(4) . ?
N2 C18 1.385(7) . ?
N2 C18' 1.576(10) . ?
C1 C2 1.400(5) . ?
C1 C4 1.512(5) . ?
C2 C3 1.401(5) . ?
C3 C5 1.506(5) . ?
C6 C7 1.406(4) . ?
C6 C11 1.414(4) . ?
C7 C8 1.400(5) . ?
C7 C12 1.522(4) . ?
C8 C9 1.382(5) . ?
C9 C10 1.386(6) . ?
C10 C11 1.389(5) . ?
C11 C15 1.517(5) . ?
C12 C13 1.523(5) . ?
C12 C14 1.523(5) . ?
C15 C16 1.536(5) . ?
C15 C17 1.536(5) . ?
C18 C19 1.398(7) . ?
C18 C23 1.408(7) . ?
C19 C20 1.401(7) . ?
C19 C24 1.521(8) . ?
C20 C21 1.384(8) . ?
C21 C22 1.372(8) . ?
C22 C23 1.402(8) . ?
C23 C27 1.523(9) . ?
C24 C25 1.509(11) . ?
C24 C26 1.535(8) . ?
C27 C28 1.516(9) . ?
C27 C29 1.523(10) . ?
C18' C19' 1.397(9) . ?
C18' C23' 1.417(9) . ?
C19' C20' 1.401(8) . ?
C19' C24' 1.510(11) . ?
C20' C21' 1.390(10) . ?
C21' C22' 1.375(9) . ?
C22' C23' 1.394(9) . ?
C23' C27' 1.524(13) . ?
C24' C26' 1.517(11) . ?
C24' C25' 1.536(15) . ?
C27' C29' 1.527(16) . ?
C27' C28' 1.529(17) . ?
C1_1 F1_1 1.308(5) . ?
C1_1 C2_1 1.340(6) . ?
C1_1 C6_1 1.354(7) . ?
C2_1 C3_1 1.394(9) . ?
C3_1 C4_1 1.335(10) . ?
C4_1 C5_1 1.341(8) . ?
C5_1 C6_1 1.387(7) . ?

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
Ga1 Bi1 Bi1 89.036(9) . 5_666 ?
N1 Ga1 N2 97.59(12) . . ?
N1 Ga1 O1 97.96(9) . . ?
N2 Ga1 O1 98.70(10) . . ?
N1 Ga1 Bi1 134.40(7) . . ?
N2 Ga1 Bi1 111.62(8) . . ?
O1 Ga1 Bi1 110.66(6) . . ?
O2 S1 O3 118.15(15) . . ?
O2 S1 O1 113.93(13) . . ?
O3 S1 O1 113.48(13) . . ?
O2 S1 C30 104.36(14) . . ?
O3 S1 C30 104.25(15) . . ?
O1 S1 C30 99.79(14) . . ?
S1 O1 Ga1 140.92(13) . . ?
C1 N1 C6 122.5(2) . . ?
C1 N1 Ga1 116.3(2) . . ?
C6 N1 Ga1 121.17(17) . . ?
C3 N2 C18 121.4(4) . . ?
C3 N2 C18' 125.7(5) . . ?
C3 N2 Ga1 117.8(2) . . ?
C18 N2 Ga1 120.7(4) . . ?
C18' N2 Ga1 114.1(4) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C4 118.4(3) . . ?
C2 C1 C4 117.9(3) . . ?
C1 C2 C3 129.1(3) . . ?
N2 C3 C2 122.4(3) . . ?
N2 C3 C5 120.0(4) . . ?
C2 C3 C5 117.7(3) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 N1 120.0(2) . . ?
C11 C6 N1 119.1(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 119.0(3) . . ?
C6 C7 C12 122.4(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C15 118.9(3) . . ?
C6 C11 C15 123.0(3) . . ?
C7 C12 C13 110.6(3) . . ?
C7 C12 C14 112.0(3) . . ?
C13 C12 C14 110.1(3) . . ?
C11 C15 C16 110.9(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 C17 109.5(3) . . ?
N2 C18 C19 114.3(5) . . ?
N2 C18 C23 123.1(5) . . ?
C19 C18 C23 122.2(6) . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 C24 123.3(5) . . ?
C20 C19 C24 118.6(5) . . ?
C21 C20 C19 120.6(6) . . ?
C22 C21 C20 120.5(6) . . ?
C21 C22 C23 121.4(6) . . ?
C22 C23 C18 117.2(6) . . ?
C22 C23 C27 121.0(5) . . ?
C18 C23 C27 121.8(5) . . ?
C25 C24 C19 111.1(6) . . ?
C25 C24 C26 110.5(6) . . ?
C19 C24 C26 111.5(5) . . ?
C28 C27 C29 108.4(6) . . ?
C28 C27 C23 113.5(6) . . ?
C29 C27 C23 111.9(5) . . ?
C19' C18' C23' 120.7(8) . . ?
C19' C18' N2 127.7(7) . . ?
C23' C18' N2 111.3(6) . . ?
C18' C19' C20' 118.7(8) . . ?
C18' C19' C24' 123.3(6) . . ?
C20' C19' C24' 118.0(7) . . ?
C21' C20' C19' 121.1(8) . . ?
C22' C21' C20' 119.4(8) . . ?
C21' C22' C23' 121.8(8) . . ?
C22' C23' C18' 118.2(8) . . ?
C22' C23' C27' 119.7(7) . . ?
C18' C23' C27' 122.1(7) . . ?
C19' C24' C26' 113.6(8) . . ?
C19' C24' C25' 110.1(7) . . ?
C26' C24' C25' 109.9(8) . . ?
C23' C27' C29' 109.9(10) . . ?
C23' C27' C28' 112.9(8) . . ?
C29' C27' C28' 110.1(9) . . ?
F3 C30 F1 107.7(3) . . ?
F3 C30 F2 108.5(3) . . ?
F1 C30 F2 108.0(3) . . ?
F3 C30 S1 111.9(2) . . ?
F1 C30 S1 111.2(2) . . ?
F2 C30 S1 109.4(2) . . ?
F1_1 C1_1 C2_1 118.4(5) . . ?
F1_1 C1_1 C6_1 119.6(4) . . ?
C2_1 C1_1 C6_1 122.0(5) . . ?
C1_1 C2_1 C3_1 117.2(5) . . ?
C4_1 C3_1 C2_1 122.0(4) . . ?
C3_1 C4_1 C5_1 119.6(5) . . ?
C4_1 C5_1 C6_1 120.1(6) . . ?
C1_1 C6_1 C5_1 119.0(5) . . ?

_refine_diff_density_max         4.355
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.141

