# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Roland Fischer'
_publ_contact_author_email       ROLAND.FISCHER@RUHR-UNI-BOCHUM.DE

_publ_section_title              
;
Reactions of Cationic Transition Metal Acetonitrile Complexes
[M(CH3CN)n]m+ with GaCp*: Novel Gallium Complexes of Iron,
Cobalt, Copper and Silver.
;
loop_
_publ_author_name
'Roland Fischer'
'Timo Bollermann'
'Thomas Cadenbach'
'Christian Gemel'
'Arik Puls'

# Attachment 'raf020908rv1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 700904'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Fe Ga3, C32 H12 B F24'
_chemical_formula_sum            'C72 H72 B F24 Fe Ga3'
_chemical_formula_weight         1669.12

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.3349(17)
_cell_length_b                   15.5385(15)
_cell_length_c                   24.1220(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.575(7)
_cell_angle_gamma                90.00
_cell_volume                     7124.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            71775
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         27.61
_reflns_number_total             16475
_reflns_number_gt                8996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         16475
_refine_ls_number_parameters     695
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_restrained_S_all      0.868
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23447(3) 0.20619(4) 0.39079(2) 0.01414(13) Uani 1 1 d . . .
Ga1 Ga 0.22452(2) 0.15106(3) 0.478439(18) 0.01907(12) Uani 1 1 d . . .
Ga2 Ga 0.20920(3) 0.34520(3) 0.414868(19) 0.02254(12) Uani 1 1 d . . .
Ga3 Ga 0.35377(2) 0.23027(3) 0.417519(19) 0.01962(12) Uani 1 1 d . . .
B1 B 0.2419(2) 0.7980(3) 0.16061(18) 0.0154(10) Uani 1 1 d . . .
C1 C 0.1585(2) 0.1177(3) 0.35362(17) 0.0198(9) Uani 1 1 d U . .
C2 C 0.2263(2) 0.0920(3) 0.34471(17) 0.0205(9) Uani 1 1 d U . .
C3 C 0.2520(2) 0.1585(3) 0.31312(16) 0.0193(9) Uani 1 1 d U . .
C4 C 0.2014(2) 0.2259(3) 0.30492(16) 0.0216(9) Uani 1 1 d U . .
C5 C 0.1433(2) 0.1999(3) 0.32958(17) 0.0195(9) Uani 1 1 d U . .
C6 C 0.1067(2) 0.0626(3) 0.37609(18) 0.0314(11) Uani 1 1 d U . .
H6A H 0.0809 0.0270 0.3456 0.047 Uiso 1 1 calc R . .
H6B H 0.0735 0.0993 0.3914 0.047 Uiso 1 1 calc R . .
H6C H 0.1316 0.0254 0.4060 0.047 Uiso 1 1 calc R . .
C7 C 0.2602(3) 0.0051(3) 0.3578(2) 0.0350(12) Uani 1 1 d U . .
H7A H 0.2427 -0.0350 0.3271 0.052 Uiso 1 1 calc R . .
H7B H 0.2487 -0.0168 0.3931 0.052 Uiso 1 1 calc R . .
H7C H 0.3114 0.0107 0.3617 0.052 Uiso 1 1 calc R . .
C8 C 0.3146(2) 0.1513(4) 0.28533(19) 0.0367(13) Uani 1 1 d U . .
H8A H 0.3008 0.1236 0.2484 0.055 Uiso 1 1 calc R . .
H8B H 0.3509 0.1167 0.3090 0.055 Uiso 1 1 calc R . .
H8C H 0.3332 0.2089 0.2803 0.055 Uiso 1 1 calc R . .
C9 C 0.2050(3) 0.3033(3) 0.26805(18) 0.0397(13) Uani 1 1 d U . .
H9A H 0.1834 0.2894 0.2291 0.060 Uiso 1 1 calc R . .
H9B H 0.2543 0.3195 0.2696 0.060 Uiso 1 1 calc R . .
H9C H 0.1797 0.3513 0.2815 0.060 Uiso 1 1 calc R . .
C10 C 0.0729(3) 0.2441(3) 0.32439(19) 0.0347(12) Uani 1 1 d U . .
H10A H 0.0422 0.2257 0.2895 0.052 Uiso 1 1 calc R . .
H10B H 0.0795 0.3066 0.3236 0.052 Uiso 1 1 calc R . .
H10C H 0.0513 0.2286 0.3567 0.052 Uiso 1 1 calc R . .
C11 C 0.2567(2) 0.0493(3) 0.54845(17) 0.0219(9) Uani 1 1 d U . .
C12 C 0.1875(2) 0.0259(3) 0.52156(17) 0.0205(9) Uani 1 1 d U . .
C13 C 0.1417(2) 0.0950(3) 0.52899(16) 0.0184(9) Uani 1 1 d U . .
C14 C 0.1825(2) 0.1596(3) 0.56096(17) 0.0224(9) Uani 1 1 d U . .
C15 C 0.2534(2) 0.1316(3) 0.57301(17) 0.0222(9) Uani 1 1 d U . .
C16 C 0.3186(2) -0.0103(3) 0.5536(2) 0.0336(12) Uani 1 1 d U . .
H16A H 0.3197 -0.0478 0.5865 0.050 Uiso 1 1 calc R . .
H16B H 0.3621 0.0234 0.5583 0.050 Uiso 1 1 calc R . .
H16C H 0.3144 -0.0456 0.5195 0.050 Uiso 1 1 calc R . .
C17 C 0.1664(3) -0.0615(3) 0.49856(18) 0.0282(11) Uani 1 1 d U . .
H17A H 0.1552 -0.0981 0.5288 0.042 Uiso 1 1 calc R . .
H17B H 0.2052 -0.0872 0.4833 0.042 Uiso 1 1 calc R . .
H17C H 0.1249 -0.0565 0.4685 0.042 Uiso 1 1 calc R . .
C18 C 0.0629(2) 0.0991(3) 0.51099(19) 0.0273(11) Uani 1 1 d U . .
H18A H 0.0405 0.0714 0.5396 0.041 Uiso 1 1 calc R . .
H18B H 0.0490 0.0693 0.4749 0.041 Uiso 1 1 calc R . .
H18C H 0.0480 0.1595 0.5068 0.041 Uiso 1 1 calc R . .
C19 C 0.1526(3) 0.2384(3) 0.5851(2) 0.0363(13) Uani 1 1 d U . .
H19A H 0.1395 0.2238 0.6213 0.054 Uiso 1 1 calc R . .
H19B H 0.1108 0.2583 0.5588 0.054 Uiso 1 1 calc R . .
H19C H 0.1880 0.2842 0.5907 0.054 Uiso 1 1 calc R . .
C20 C 0.3124(3) 0.1796(3) 0.60941(19) 0.0379(13) Uani 1 1 d U . .
H20A H 0.3155 0.1621 0.6488 0.057 Uiso 1 1 calc R . .
H20B H 0.3032 0.2416 0.6060 0.057 Uiso 1 1 calc R . .
H20C H 0.3568 0.1666 0.5971 0.057 Uiso 1 1 calc R . .
C21 C 0.2266(3) 0.4910(3) 0.39646(18) 0.0260(10) Uani 1 1 d U . .
C22 C 0.1543(2) 0.4718(3) 0.37545(17) 0.0236(10) Uani 1 1 d U . .
C23 C 0.1224(3) 0.4445(3) 0.4209(2) 0.0335(11) Uani 1 1 d U . .
C24 C 0.1735(3) 0.4476(3) 0.46996(19) 0.0384(12) Uani 1 1 d U . .
C25 C 0.2382(3) 0.4760(3) 0.45636(19) 0.0344(12) Uani 1 1 d U . .
C26 C 0.2769(3) 0.5264(3) 0.3625(2) 0.0437(13) Uani 1 1 d U . .
H26A H 0.2734 0.5893 0.3614 0.066 Uiso 1 1 calc R . .
H26B H 0.2657 0.5036 0.3240 0.066 Uiso 1 1 calc R . .
H26C H 0.3249 0.5096 0.3797 0.066 Uiso 1 1 calc R . .
C27 C 0.1177(3) 0.4918(3) 0.31686(19) 0.0356(12) Uani 1 1 d U . .
H27A H 0.1007 0.5513 0.3152 0.053 Uiso 1 1 calc R . .
H27B H 0.0778 0.4526 0.3062 0.053 Uiso 1 1 calc R . .
H27C H 0.1506 0.4847 0.2908 0.053 Uiso 1 1 calc R . .
C28 C 0.0448(3) 0.4209(4) 0.4169(3) 0.0516(16) Uani 1 1 d U . .
H28A H 0.0174 0.4732 0.4198 0.077 Uiso 1 1 calc R . .
H28B H 0.0399 0.3817 0.4478 0.077 Uiso 1 1 calc R . .
H28C H 0.0275 0.3927 0.3807 0.077 Uiso 1 1 calc R . .
C29 C 0.1592(4) 0.4370(4) 0.5290(2) 0.070(2) Uani 1 1 d U . .
H29A H 0.1419 0.4915 0.5417 0.105 Uiso 1 1 calc R . .
H29B H 0.2028 0.4206 0.5544 0.105 Uiso 1 1 calc R . .
H29C H 0.1237 0.3921 0.5292 0.105 Uiso 1 1 calc R . .
C30 C 0.3030(4) 0.4936(4) 0.4984(2) 0.0617(18) Uani 1 1 d U . .
H30A H 0.3030 0.5538 0.5106 0.093 Uiso 1 1 calc R . .
H30B H 0.3445 0.4828 0.4814 0.093 Uiso 1 1 calc R . .
H30C H 0.3043 0.4558 0.5311 0.093 Uiso 1 1 calc R . .
C31 C 0.4568(2) 0.1815(3) 0.46899(16) 0.0190(9) Uani 1 1 d U . .
C32 C 0.4503(2) 0.2708(3) 0.48006(17) 0.0217(9) Uani 1 1 d U . .
C33 C 0.4528(2) 0.3171(3) 0.42947(19) 0.0282(10) Uani 1 1 d U . .
C34 C 0.4611(2) 0.2572(3) 0.38715(18) 0.0284(11) Uani 1 1 d U . .
C35 C 0.4639(2) 0.1736(3) 0.41093(18) 0.0240(10) Uani 1 1 d U . .
C36 C 0.4621(2) 0.1101(3) 0.51007(18) 0.0290(11) Uani 1 1 d U . .
H36A H 0.5116 0.1011 0.5273 0.044 Uiso 1 1 calc R . .
H36B H 0.4432 0.0574 0.4907 0.044 Uiso 1 1 calc R . .
H36C H 0.4351 0.1244 0.5395 0.044 Uiso 1 1 calc R . .
C37 C 0.4493(2) 0.3100(3) 0.53638(18) 0.0291(11) Uani 1 1 d U . .
H37A H 0.4976 0.3216 0.5555 0.044 Uiso 1 1 calc R . .
H37B H 0.4269 0.2701 0.5592 0.044 Uiso 1 1 calc R . .
H37C H 0.4227 0.3640 0.5314 0.044 Uiso 1 1 calc R . .
C38 C 0.4557(3) 0.4134(3) 0.4242(2) 0.0481(14) Uani 1 1 d U . .
H38A H 0.5049 0.4323 0.4321 0.072 Uiso 1 1 calc R . .
H38B H 0.4302 0.4401 0.4513 0.072 Uiso 1 1 calc R . .
H38C H 0.4341 0.4305 0.3859 0.072 Uiso 1 1 calc R . .
C39 C 0.4731(3) 0.2805(4) 0.32924(19) 0.0446(15) Uani 1 1 d U . .
H39A H 0.5237 0.2863 0.3298 0.067 Uiso 1 1 calc R . .
H39B H 0.4496 0.3352 0.3176 0.067 Uiso 1 1 calc R . .
H39C H 0.4538 0.2353 0.3025 0.067 Uiso 1 1 calc R . .
C40 C 0.4786(3) 0.0902(3) 0.38419(19) 0.0368(13) Uani 1 1 d U . .
H40A H 0.5296 0.0825 0.3880 0.055 Uiso 1 1 calc R . .
H40B H 0.4570 0.0910 0.3441 0.055 Uiso 1 1 calc R . .
H40C H 0.4590 0.0426 0.4030 0.055 Uiso 1 1 calc R . .
C41 C 0.2413(2) 0.6950(3) 0.17248(15) 0.0150(9) Uiso 1 1 d U . .
C42 C 0.3004(2) 0.6438(3) 0.19245(15) 0.0155(8) Uiso 1 1 d U . .
H42A H 0.3454 0.6705 0.2004 0.019 Uiso 1 1 calc R . .
C43 C 0.2961(2) 0.5563(3) 0.20102(16) 0.0154(9) Uiso 1 1 d U D .
C44 C 0.2321(2) 0.5132(3) 0.18899(15) 0.0159(9) Uiso 1 1 d U . .
H44A H 0.2291 0.4529 0.1947 0.019 Uiso 1 1 calc R . .
C45 C 0.1728(2) 0.5616(3) 0.16828(15) 0.0143(8) Uiso 1 1 d U . .
C46 C 0.1772(2) 0.6491(3) 0.16014(15) 0.0150(8) Uiso 1 1 d U . .
H46A H 0.1353 0.6799 0.1456 0.018 Uiso 1 1 calc R . .
C47 C 0.1020(2) 0.5211(3) 0.15610(17) 0.0204(9) Uiso 1 1 d U . .
C48 C 0.3622(2) 0.5085(3) 0.22442(18) 0.0231(10) Uiso 1 1 d U . .
C49 C 0.2293(2) 0.8040(3) 0.09160(15) 0.0145(8) Uiso 1 1 d U . .
C50 C 0.1638(2) 0.8185(3) 0.05750(16) 0.0169(9) Uiso 1 1 d U . .
H50A H 0.1249 0.8325 0.0747 0.020 Uiso 1 1 calc R . .
C51 C 0.1540(2) 0.8131(3) -0.00120(16) 0.0146(8) Uiso 1 1 d U E .
C52 C 0.2093(2) 0.7927(3) -0.02775(17) 0.0193(9) Uiso 1 1 d U . .
H52A H 0.2029 0.7897 -0.0677 0.023 Uiso 1 1 calc R . .
C53 C 0.2743(2) 0.7769(3) 0.00548(17) 0.0216(9) Uiso 1 1 d U A .
C54 C 0.2842(2) 0.7824(3) 0.06337(16) 0.0195(9) Uiso 1 1 d U . .
H54A H 0.3296 0.7712 0.0848 0.023 Uiso 1 1 calc R . .
C55 C 0.0824(2) 0.8247(3) -0.03566(18) 0.0226(10) Uiso 1 1 d U . .
C56 C 0.3350(3) 0.7534(3) -0.0227(2) 0.0370(12) Uiso 1 1 d U . .
C57 C 0.3133(2) 0.8473(3) 0.19030(16) 0.0164(8) Uiso 1 1 d U . .
C58 C 0.3367(2) 0.9231(3) 0.16767(16) 0.0164(9) Uiso 1 1 d U . .
H58A H 0.3144 0.9409 0.1311 0.020 Uiso 1 1 calc R . .
C59 C 0.3909(2) 0.9726(3) 0.19667(16) 0.0159(9) Uiso 1 1 d U C .
C60 C 0.4273(2) 0.9468(3) 0.24881(16) 0.0179(9) Uiso 1 1 d U . .
H60A H 0.4660 0.9793 0.2681 0.022 Uiso 1 1 calc R . .
C61 C 0.4056(2) 0.8725(3) 0.27196(17) 0.0191(9) Uiso 1 1 d U B .
C62 C 0.3492(2) 0.8253(3) 0.24417(16) 0.0170(9) Uiso 1 1 d U . .
H62A H 0.3342 0.7763 0.2623 0.020 Uiso 1 1 calc R . .
C63 C 0.4108(2) 1.0544(3) 0.17152(18) 0.0244(10) Uiso 1 1 d U . .
C64 C 0.4433(2) 0.8415(3) 0.32798(19) 0.0273(10) Uiso 1 1 d U . .
C65 C 0.1799(2) 0.8470(3) 0.18753(15) 0.0146(8) Uiso 1 1 d U . .
C66 C 0.1511(2) 0.8122(3) 0.23159(16) 0.0174(9) Uiso 1 1 d U . .
H66A H 0.1641 0.7555 0.2441 0.021 Uiso 1 1 calc R . .
C67 C 0.1041(2) 0.8572(3) 0.25782(17) 0.0199(9) Uiso 1 1 d U . .
C68 C 0.0848(2) 0.9407(3) 0.24168(17) 0.0202(9) Uiso 1 1 d U . .
H68A H 0.0522 0.9714 0.2592 0.024 Uiso 1 1 calc R . .
C69 C 0.1143(2) 0.9783(3) 0.19929(16) 0.0165(9) Uiso 1 1 d U . .
C70 C 0.1606(2) 0.9313(3) 0.17300(16) 0.0157(9) Uiso 1 1 d U . .
H70A H 0.1798 0.9581 0.1438 0.019 Uiso 1 1 calc R . .
C71 C 0.0776(2) 0.8165(3) 0.30557(18) 0.0236(10) Uiso 1 1 d U . .
C72 C 0.0984(2) 1.0692(3) 0.18252(17) 0.0216(10) Uiso 1 1 d U . .
F1 F 0.06128(13) 0.54582(16) 0.19307(10) 0.0280(6) Uiso 1 1 d . . .
F2 F 0.10361(14) 0.43489(17) 0.15767(10) 0.0326(6) Uiso 1 1 d . . .
F3 F 0.06563(13) 0.54285(16) 0.10523(10) 0.0266(6) Uiso 1 1 d . . .
F16 F 0.01656(18) 0.8487(2) 0.31349(13) 0.0552(9) Uiso 1 1 d . . .
F17 F 0.12193(17) 0.8277(2) 0.35470(12) 0.0495(8) Uiso 1 1 d . . .
F18 F 0.06827(14) 0.73235(18) 0.30003(11) 0.0353(7) Uiso 1 1 d . . .
F22 F 0.15676(15) 1.11741(18) 0.18893(11) 0.0394(7) Uiso 1 1 d . . .
F23 F 0.06901(14) 1.07755(17) 0.12807(10) 0.0330(6) Uiso 1 1 d . . .
F24 F 0.05570(15) 1.10781(19) 0.21228(11) 0.0424(7) Uiso 1 1 d . . .
F10A F 0.3863(3) 0.7102(4) 0.0110(2) 0.0334(16) Uiso 0.520(7) 1 d P A 1
F11A F 0.3573(4) 0.8108(5) -0.0499(3) 0.061(2) Uiso 0.520(7) 1 d P A 1
F12A F 0.3137(3) 0.6872(4) -0.0627(3) 0.057(2) Uiso 0.520(7) 1 d P A 1
F19A F 0.4327(3) 0.7599(3) 0.3395(2) 0.0352(19) Uiso 0.559(11) 1 d P B 1
F20A F 0.4105(3) 0.8795(5) 0.3712(2) 0.0332(17) Uiso 0.559(11) 1 d P B 1
F21A F 0.5108(3) 0.8575(5) 0.3384(3) 0.0425(18) Uiso 0.559(11) 1 d P B 1
F13A F 0.4516(6) 1.1039(6) 0.2079(3) 0.032(2) Uiso 0.48(3) 1 d P C 1
F14A F 0.4423(7) 1.0414(4) 0.1269(5) 0.031(2) Uiso 0.48(3) 1 d P C 1
F15A F 0.3509(4) 1.1020(5) 0.1503(5) 0.023(2) Uiso 0.48(3) 1 d P C 1
F4A F 0.3489(3) 0.4292(4) 0.2440(4) 0.0224(19) Uiso 0.57(3) 1 d P D 1
F5A F 0.4031(4) 0.4967(7) 0.1861(3) 0.0226(19) Uiso 0.57(3) 1 d P D 1
F6A F 0.4021(4) 0.5492(5) 0.2682(3) 0.0256(19) Uiso 0.57(3) 1 d P D 1
F7A F 0.0390(4) 0.8669(9) -0.0118(3) 0.027(2) Uiso 0.43(2) 1 d P E 1
F8A F 0.0502(4) 0.7454(5) -0.0468(4) 0.022(2) Uiso 0.43(2) 1 d P E 1
F9A F 0.0871(4) 0.8590(7) -0.0883(3) 0.017(2) Uiso 0.43(2) 1 d P E 1
F10B F 0.3637(5) 0.6836(6) -0.0093(4) 0.071(3) Uiso 0.480(7) 1 d P A 2
F11B F 0.3229(4) 0.7648(5) -0.0784(3) 0.051(2) Uiso 0.480(7) 1 d P A 2
F12B F 0.3877(4) 0.8177(5) -0.0115(3) 0.056(2) Uiso 0.480(7) 1 d P A 2
F19B F 0.4077(5) 0.8398(8) 0.3661(4) 0.064(3) Uiso 0.441(11) 1 d P B 2
F20B F 0.5008(3) 0.8896(5) 0.3486(3) 0.0217(18) Uiso 0.441(11) 1 d P B 2
F21B F 0.4643(5) 0.7593(5) 0.3246(3) 0.049(3) Uiso 0.441(11) 1 d P B 2
F13B F 0.3585(4) 1.0917(5) 0.1370(5) 0.030(2) Uiso 0.52(3) 1 d P C 2
F14B F 0.4639(6) 1.0441(4) 0.1419(4) 0.024(2) Uiso 0.52(3) 1 d P C 2
F15B F 0.4356(5) 1.1153(5) 0.2111(3) 0.028(2) Uiso 0.52(3) 1 d P C 2
F4B F 0.3541(4) 0.4228(5) 0.2275(6) 0.030(2) Uiso 0.43(3) 1 d P D 2
F5B F 0.4128(5) 0.5218(9) 0.1935(4) 0.026(2) Uiso 0.43(3) 1 d P D 2
F6B F 0.3891(6) 0.5357(6) 0.2773(4) 0.026(2) Uiso 0.43(3) 1 d P D 2
F7B F 0.0489(3) 0.8954(6) -0.0162(2) 0.0164(17) Uiso 0.57(2) 1 d P E 2
F8B F 0.0394(4) 0.7599(5) -0.0319(4) 0.0372(19) Uiso 0.57(2) 1 d P E 2
F9B F 0.0793(4) 0.8395(6) -0.0881(3) 0.027(2) Uiso 0.57(2) 1 d P E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0141(3) 0.0159(3) 0.0120(3) -0.0014(2) 0.0011(2) 0.0017(2)
Ga1 0.0218(3) 0.0210(3) 0.0144(2) 0.0014(2) 0.00315(19) -0.0028(2)
Ga2 0.0313(3) 0.0178(3) 0.0174(2) -0.0017(2) 0.0016(2) 0.0078(2)
Ga3 0.0147(2) 0.0249(3) 0.0188(2) -0.0007(2) 0.00162(19) -0.0004(2)
B1 0.016(2) 0.015(3) 0.014(2) 0.0038(19) 0.0009(18) 0.0027(19)
C1 0.0199(12) 0.0204(12) 0.0189(12) -0.0020(9) 0.0034(9) -0.0005(9)
C2 0.021(2) 0.019(2) 0.020(2) -0.0098(17) 0.0000(18) -0.0011(17)
C3 0.0193(12) 0.0203(12) 0.0180(12) -0.0020(9) 0.0031(9) 0.0006(9)
C4 0.031(2) 0.024(2) 0.0091(19) -0.0011(17) 0.0002(17) -0.0010(19)
C5 0.0190(12) 0.0202(12) 0.0187(12) -0.0022(9) 0.0022(9) 0.0014(9)
C6 0.032(3) 0.043(3) 0.019(2) -0.007(2) 0.005(2) -0.016(2)
C7 0.039(3) 0.025(3) 0.038(3) -0.008(2) -0.001(2) 0.006(2)
C8 0.028(3) 0.062(4) 0.023(2) -0.016(2) 0.012(2) -0.006(3)
C9 0.066(4) 0.034(3) 0.017(2) 0.003(2) 0.001(2) -0.004(3)
C10 0.028(3) 0.041(3) 0.030(3) -0.009(2) -0.006(2) 0.015(2)
C11 0.025(2) 0.024(2) 0.019(2) 0.0063(18) 0.0087(18) 0.0019(18)
C12 0.024(2) 0.018(2) 0.020(2) 0.0025(17) 0.0072(18) -0.0024(17)
C13 0.021(2) 0.019(2) 0.017(2) 0.0049(17) 0.0069(18) 0.0012(17)
C14 0.031(2) 0.020(2) 0.019(2) 0.0001(18) 0.0127(19) -0.0052(19)
C15 0.026(2) 0.026(2) 0.014(2) 0.0047(17) 0.0014(18) -0.0072(18)
C16 0.029(3) 0.039(3) 0.033(3) 0.012(2) 0.006(2) 0.004(2)
C17 0.042(3) 0.017(2) 0.026(2) 0.0016(19) 0.008(2) 0.002(2)
C18 0.027(2) 0.028(3) 0.029(3) 0.006(2) 0.011(2) 0.004(2)
C19 0.058(4) 0.025(3) 0.033(3) -0.005(2) 0.027(3) 0.000(2)
C20 0.040(3) 0.048(3) 0.023(3) 0.000(2) -0.002(2) -0.018(3)
C21 0.038(3) 0.014(2) 0.026(2) 0.0006(18) 0.006(2) 0.008(2)
C22 0.033(3) 0.018(2) 0.021(2) 0.0019(18) 0.0070(19) 0.0107(19)
C23 0.052(3) 0.019(3) 0.034(3) 0.006(2) 0.021(2) 0.011(2)
C24 0.084(4) 0.016(3) 0.018(2) 0.0037(19) 0.018(2) 0.013(3)
C25 0.058(3) 0.014(2) 0.024(2) -0.0070(19) -0.009(2) 0.014(2)
C26 0.045(3) 0.029(3) 0.059(3) 0.000(3) 0.014(3) 0.001(2)
C27 0.046(3) 0.031(3) 0.029(3) 0.007(2) 0.003(2) 0.017(2)
C28 0.050(3) 0.035(3) 0.080(4) 0.006(3) 0.039(3) 0.017(3)
C29 0.165(7) 0.029(3) 0.024(3) 0.007(2) 0.037(4) 0.035(4)
C30 0.092(5) 0.033(3) 0.045(3) -0.015(3) -0.026(3) 0.017(3)
C31 0.011(2) 0.028(2) 0.017(2) 0.0010(17) 0.0007(17) 0.0016(17)
C32 0.015(2) 0.030(2) 0.020(2) -0.0028(18) 0.0007(17) 0.0006(19)
C33 0.020(2) 0.029(3) 0.034(2) 0.006(2) 0.003(2) -0.007(2)
C34 0.016(2) 0.048(3) 0.022(2) 0.008(2) 0.0059(19) -0.005(2)
C35 0.012(2) 0.035(3) 0.024(2) -0.0038(19) 0.0016(18) 0.0027(19)
C36 0.026(3) 0.031(3) 0.028(2) 0.005(2) 0.000(2) 0.003(2)
C37 0.024(3) 0.033(3) 0.028(2) -0.008(2) -0.001(2) 0.001(2)
C38 0.048(4) 0.033(3) 0.063(4) 0.011(3) 0.007(3) -0.009(3)
C39 0.031(3) 0.077(4) 0.028(3) 0.014(3) 0.010(2) -0.006(3)
C40 0.025(3) 0.059(4) 0.026(3) -0.010(2) 0.004(2) 0.017(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
Fe1 C4 2.076(4) . ?
Fe1 C5 2.083(4) . ?
Fe1 C2 2.084(4) . ?
Fe1 C1 2.090(4) . ?
Fe1 C3 2.100(4) . ?
Fe1 Ga3 2.3088(8) . ?
Fe1 Ga2 2.3121(8) . ?
Fe1 Ga1 2.3217(7) . ?
Ga1 C15 2.267(4) . ?
Ga1 C14 2.288(4) . ?
Ga1 C11 2.314(4) . ?
Ga1 C13 2.352(4) . ?
Ga1 C12 2.376(4) . ?
Ga2 C24 2.260(5) . ?
Ga2 C25 2.290(5) . ?
Ga2 C23 2.304(5) . ?
Ga2 C21 2.345(4) . ?
Ga2 C22 2.352(4) . ?
Ga3 C32 2.263(4) . ?
Ga3 C31 2.274(4) . ?
Ga3 C33 2.316(4) . ?
Ga3 C35 2.336(4) . ?
Ga3 C34 2.361(4) . ?
B1 C57 1.625(6) . ?
B1 C41 1.627(6) . ?
B1 C49 1.640(6) . ?
B1 C65 1.650(6) . ?
C1 C5 1.412(6) . ?
C1 C2 1.423(6) . ?
C1 C6 1.494(6) . ?
C2 C3 1.426(6) . ?
C2 C7 1.509(6) . ?
C3 C4 1.423(6) . ?
C3 C8 1.491(6) . ?
C4 C5 1.422(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.509(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.415(6) . ?
C11 C12 1.422(6) . ?
C11 C16 1.501(6) . ?
C12 C13 1.424(6) . ?
C12 C17 1.496(6) . ?
C13 C14 1.415(6) . ?
C13 C18 1.506(6) . ?
C14 C15 1.416(6) . ?
C14 C19 1.516(6) . ?
C15 C20 1.504(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.428(6) . ?
C21 C25 1.440(6) . ?
C21 C26 1.488(6) . ?
C22 C23 1.417(6) . ?
C22 C27 1.492(6) . ?
C23 C24 1.397(7) . ?
C23 C28 1.530(7) . ?
C24 C25 1.421(8) . ?
C24 C29 1.508(6) . ?
C25 C30 1.486(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.422(6) . ?
C31 C35 1.438(6) . ?
C31 C36 1.479(6) . ?
C32 C33 1.425(6) . ?
C32 C37 1.492(6) . ?
C33 C34 1.412(6) . ?
C33 C38 1.504(7) . ?
C34 C35 1.417(6) . ?
C34 C39 1.502(6) . ?
C35 C40 1.498(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.404(5) . ?
C41 C46 1.414(5) . ?
C42 C43 1.380(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(5) . ?
C43 C48 1.496(6) . ?
C44 C45 1.385(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(5) . ?
C45 C47 1.487(6) . ?
C46 H46A 0.9500 . ?
C47 F2 1.341(5) . ?
C47 F3 1.341(5) . ?
C47 F1 1.349(4) . ?
C48 F5A 1.334(6) . ?
C48 F4B 1.344(9) . ?
C48 F6A 1.346(7) . ?
C48 F5B 1.351(8) . ?
C48 F6B 1.354(9) . ?
C48 F4A 1.360(7) . ?
C49 C50 1.395(5) . ?
C49 C54 1.403(5) . ?
C50 C51 1.396(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(5) . ?
C51 C55 1.489(6) . ?
C52 C53 1.382(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(5) . ?
C53 C56 1.505(6) . ?
C54 H54A 0.9500 . ?
C55 F9B 1.276(7) . ?
C55 F7A 1.280(8) . ?
C55 F8B 1.319(7) . ?
C55 F8A 1.383(8) . ?
C55 F9A 1.397(10) . ?
C55 F7B 1.399(7) . ?
C56 F11A 1.233(8) . ?
C56 F10B 1.234(9) . ?
C56 F11B 1.334(8) . ?
C56 F10A 1.341(8) . ?
C56 F12B 1.418(9) . ?
C56 F12A 1.419(8) . ?
C57 C62 1.399(5) . ?
C57 C58 1.406(5) . ?
C58 C59 1.383(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.383(5) . ?
C59 C63 1.489(6) . ?
C60 C61 1.382(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.381(6) . ?
C61 C64 1.492(6) . ?
C62 H62A 0.9500 . ?
C63 F13A 1.316(9) . ?
C63 F13B 1.321(7) . ?
C63 F14A 1.345(7) . ?
C63 F14B 1.364(7) . ?
C63 F15B 1.368(9) . ?
C63 F15A 1.391(9) . ?
C64 F19B 1.246(9) . ?
C64 F21A 1.307(7) . ?
C64 F19A 1.322(7) . ?
C64 F21B 1.347(9) . ?
C64 F20B 1.356(8) . ?
C64 F20A 1.442(7) . ?
C65 C70 1.389(5) . ?
C65 C66 1.397(5) . ?
C66 C67 1.386(6) . ?
C66 H66A 0.9500 . ?
C67 C68 1.387(6) . ?
C67 C71 1.486(6) . ?
C68 C69 1.388(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.395(5) . ?
C69 C72 1.486(6) . ?
C70 H70A 0.9500 . ?
C71 F18 1.323(5) . ?
C71 F16 1.327(5) . ?
C71 F17 1.341(5) . ?
C72 F24 1.332(5) . ?
C72 F23 1.338(5) . ?
C72 F22 1.339(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
C4 Fe1 C5 39.99(16) . . ?
C4 Fe1 C2 67.31(17) . . ?
C5 Fe1 C2 67.08(16) . . ?
C4 Fe1 C1 66.77(17) . . ?
C5 Fe1 C1 39.54(16) . . ?
C2 Fe1 C1 39.87(16) . . ?
C4 Fe1 C3 39.86(16) . . ?
C5 Fe1 C3 66.75(16) . . ?
C2 Fe1 C3 39.86(16) . . ?
C1 Fe1 C3 66.47(16) . . ?
C4 Fe1 Ga3 111.34(13) . . ?
C5 Fe1 Ga3 151.31(11) . . ?
C2 Fe1 Ga3 105.14(12) . . ?
C1 Fe1 Ga3 144.47(12) . . ?
C3 Fe1 Ga3 89.40(12) . . ?
C4 Fe1 Ga2 94.12(12) . . ?
C5 Fe1 Ga2 91.80(12) . . ?
C2 Fe1 Ga2 158.49(12) . . ?
C1 Fe1 Ga2 123.93(12) . . ?
C3 Fe1 Ga2 129.07(12) . . ?
Ga3 Fe1 Ga2 91.42(3) . . ?
C4 Fe1 Ga1 154.36(13) . . ?
C5 Fe1 Ga1 115.31(12) . . ?
C2 Fe1 Ga1 99.25(12) . . ?
C1 Fe1 Ga1 88.78(11) . . ?
C3 Fe1 Ga1 137.42(12) . . ?
Ga3 Fe1 Ga1 92.92(3) . . ?
Ga2 Fe1 Ga1 93.40(3) . . ?
C15 Ga1 C14 36.23(16) . . ?
C15 Ga1 C11 35.97(15) . . ?
C14 Ga1 C11 59.67(15) . . ?
C15 Ga1 Fe1 156.83(11) . . ?
C14 Ga1 Fe1 150.83(12) . . ?
C11 Ga1 Fe1 149.40(11) . . ?
C15 Ga1 C13 59.61(15) . . ?
C14 Ga1 C13 35.49(14) . . ?
C11 Ga1 C13 59.04(14) . . ?
Fe1 Ga1 C13 141.93(10) . . ?
C15 Ga1 C12 59.24(15) . . ?
C14 Ga1 C12 58.86(15) . . ?
C11 Ga1 C12 35.26(15) . . ?
Fe1 Ga1 C12 141.48(10) . . ?
C13 Ga1 C12 35.04(14) . . ?
C24 Ga2 C25 36.39(19) . . ?
C24 Ga2 C23 35.64(19) . . ?
C25 Ga2 C23 60.06(19) . . ?
C24 Ga2 Fe1 155.03(12) . . ?
C25 Ga2 Fe1 153.26(13) . . ?
C23 Ga2 Fe1 146.25(14) . . ?
C24 Ga2 C21 60.07(16) . . ?
C25 Ga2 C21 36.17(16) . . ?
C23 Ga2 C21 59.73(17) . . ?
Fe1 Ga2 C21 144.19(11) . . ?
C24 Ga2 C22 59.01(15) . . ?
C25 Ga2 C22 59.36(16) . . ?
C23 Ga2 C22 35.42(15) . . ?
Fe1 Ga2 C22 141.30(11) . . ?
C21 Ga2 C22 35.40(16) . . ?
C32 Ga3 C31 36.52(15) . . ?
C32 Ga3 Fe1 152.95(10) . . ?
C31 Ga3 Fe1 145.92(11) . . ?
C32 Ga3 C33 36.24(15) . . ?
C31 Ga3 C33 60.34(16) . . ?
Fe1 Ga3 C33 152.84(12) . . ?
C32 Ga3 C35 59.99(15) . . ?
C31 Ga3 C35 36.30(14) . . ?
Fe1 Ga3 C35 142.77(11) . . ?
C33 Ga3 C35 59.02(17) . . ?
C32 Ga3 C34 59.56(15) . . ?
C31 Ga3 C34 59.81(15) . . ?
Fe1 Ga3 C34 146.30(11) . . ?
C33 Ga3 C34 35.13(16) . . ?
C35 Ga3 C34 35.11(16) . . ?
C57 B1 C41 114.8(3) . . ?
C57 B1 C49 112.1(3) . . ?
C41 B1 C49 103.3(3) . . ?
C57 B1 C65 103.2(3) . . ?
C41 B1 C65 110.8(3) . . ?
C49 B1 C65 112.9(3) . . ?
C5 C1 C2 108.6(4) . . ?
C5 C1 C6 124.4(4) . . ?
C2 C1 C6 126.3(4) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C6 C1 Fe1 133.4(3) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.3(4) . . ?
C1 C2 Fe1 70.3(2) . . ?
C3 C2 Fe1 70.7(2) . . ?
C7 C2 Fe1 131.5(3) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 C8 125.3(4) . . ?
C4 C3 Fe1 69.2(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C8 C3 Fe1 134.8(3) . . ?
C5 C4 C3 107.9(4) . . ?
C5 C4 C9 126.9(4) . . ?
C3 C4 C9 124.4(4) . . ?
C5 C4 Fe1 70.3(2) . . ?
C3 C4 Fe1 71.0(2) . . ?
C9 C4 Fe1 132.0(3) . . ?
C1 C5 C4 108.0(4) . . ?
C1 C5 C10 124.2(4) . . ?
C4 C5 C10 127.3(4) . . ?
C1 C5 Fe1 70.5(2) . . ?
C4 C5 Fe1 69.7(2) . . ?
C10 C5 Fe1 132.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.1(4) . . ?
C15 C11 C16 128.3(4) . . ?
C12 C11 C16 123.3(4) . . ?
C15 C11 Ga1 70.2(2) . . ?
C12 C11 Ga1 74.8(2) . . ?
C16 C11 Ga1 125.9(3) . . ?
C11 C12 C13 107.8(4) . . ?
C11 C12 C17 124.9(4) . . ?
C13 C12 C17 126.6(4) . . ?
C11 C12 Ga1 70.0(2) . . ?
C13 C12 Ga1 71.5(2) . . ?
C17 C12 Ga1 131.6(3) . . ?
C14 C13 C12 107.8(4) . . ?
C14 C13 C18 124.0(4) . . ?
C12 C13 C18 128.0(4) . . ?
C14 C13 Ga1 69.8(2) . . ?
C12 C13 Ga1 73.4(2) . . ?
C18 C13 Ga1 125.7(3) . . ?
C13 C14 C15 108.4(4) . . ?
C13 C14 C19 124.6(4) . . ?
C15 C14 C19 126.3(4) . . ?
C13 C14 Ga1 74.7(2) . . ?
C15 C14 Ga1 71.1(2) . . ?
C19 C14 Ga1 127.0(3) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C20 127.3(4) . . ?
C14 C15 C20 124.6(4) . . ?
C11 C15 Ga1 73.8(2) . . ?
C14 C15 Ga1 72.7(2) . . ?
C20 C15 Ga1 122.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 106.6(4) . . ?
C22 C21 C26 125.4(4) . . ?
C25 C21 C26 127.9(5) . . ?
C22 C21 Ga2 72.6(3) . . ?
C25 C21 Ga2 69.8(3) . . ?
C26 C21 Ga2 126.3(3) . . ?
C23 C22 C21 108.9(4) . . ?
C23 C22 C27 126.6(4) . . ?
C21 C22 C27 123.7(4) . . ?
C23 C22 Ga2 70.4(3) . . ?
C21 C22 Ga2 72.0(2) . . ?
C27 C22 Ga2 131.1(3) . . ?
C24 C23 C22 107.7(5) . . ?
C24 C23 C28 126.4(5) . . ?
C22 C23 C28 125.8(5) . . ?
C24 C23 Ga2 70.5(3) . . ?
C22 C23 Ga2 74.1(3) . . ?
C28 C23 Ga2 123.5(3) . . ?
C23 C24 C25 109.3(4) . . ?
C23 C24 C29 124.9(6) . . ?
C25 C24 C29 125.0(5) . . ?
C23 C24 Ga2 73.9(3) . . ?
C25 C24 Ga2 73.0(3) . . ?
C29 C24 Ga2 127.4(3) . . ?
C24 C25 C21 107.4(4) . . ?
C24 C25 C30 124.5(5) . . ?
C21 C25 C30 127.8(5) . . ?
C24 C25 Ga2 70.7(3) . . ?
C21 C25 Ga2 74.0(3) . . ?
C30 C25 Ga2 124.8(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 107.1(4) . . ?
C32 C31 C36 127.2(4) . . ?
C35 C31 C36 125.5(4) . . ?
C32 C31 Ga3 71.3(2) . . ?
C35 C31 Ga3 74.2(2) . . ?
C36 C31 Ga3 124.2(3) . . ?
C31 C32 C33 108.3(4) . . ?
C31 C32 C37 125.8(4) . . ?
C33 C32 C37 125.6(4) . . ?
C31 C32 Ga3 72.2(2) . . ?
C33 C32 Ga3 73.9(2) . . ?
C37 C32 Ga3 125.0(3) . . ?
C34 C33 C32 108.2(4) . . ?
C34 C33 C38 125.7(4) . . ?
C32 C33 C38 125.6(4) . . ?
C34 C33 Ga3 74.2(3) . . ?
C32 C33 Ga3 69.9(2) . . ?
C38 C33 Ga3 127.8(3) . . ?
C33 C34 C35 108.2(4) . . ?
C33 C34 C39 124.8(5) . . ?
C35 C34 C39 126.6(4) . . ?
C33 C34 Ga3 70.7(2) . . ?
C35 C34 Ga3 71.5(2) . . ?
C39 C34 Ga3 128.7(3) . . ?
C34 C35 C31 108.2(4) . . ?
C34 C35 C40 127.9(4) . . ?
C31 C35 C40 123.6(4) . . ?
C34 C35 Ga3 73.4(3) . . ?
C31 C35 Ga3 69.5(2) . . ?
C40 C35 Ga3 127.1(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 114.5(4) . . ?
C42 C41 B1 125.9(4) . . ?
C46 C41 B1 119.6(4) . . ?
C43 C42 C41 122.8(4) . . ?
C43 C42 H42A 118.6 . . ?
C41 C42 H42A 118.6 . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 C48 118.3(4) . . ?
C44 C43 C48 120.3(4) . . ?
C45 C44 C43 117.4(4) . . ?
C45 C44 H44A 121.3 . . ?
C43 C44 H44A 121.3 . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 C47 117.8(4) . . ?
C44 C45 C47 120.9(4) . . ?
C45 C46 C41 122.8(4) . . ?
C45 C46 H46A 118.6 . . ?
C41 C46 H46A 118.6 . . ?
F2 C47 F3 106.5(3) . . ?
F2 C47 F1 106.2(3) . . ?
F3 C47 F1 105.2(3) . . ?
F2 C47 C45 113.7(4) . . ?
F3 C47 C45 112.6(3) . . ?
F1 C47 C45 112.2(3) . . ?
F5A C48 F4B 89.5(5) . . ?
F5A C48 F6A 106.2(5) . . ?
F4B C48 F6A 118.6(5) . . ?
F5A C48 F5B 19.5(4) . . ?
F4B C48 F5B 106.6(5) . . ?
F6A C48 F5B 89.5(5) . . ?
F5A C48 F6B 121.4(5) . . ?
F4B C48 F6B 106.7(6) . . ?
F6A C48 F6B 17.8(4) . . ?
F5B C48 F6B 106.2(6) . . ?
F5A C48 F4A 106.8(5) . . ?
F4B C48 F4A 18.7(4) . . ?
F6A C48 F4A 105.7(4) . . ?
F5B C48 F4A 122.1(5) . . ?
F6B C48 F4A 91.2(5) . . ?
F5A C48 C43 112.4(4) . . ?
F4B C48 C43 114.4(5) . . ?
F6A C48 C43 112.9(4) . . ?
F5B C48 C43 111.8(4) . . ?
F6B C48 C43 110.7(5) . . ?
F4A C48 C43 112.3(4) . . ?
C50 C49 C54 115.9(3) . . ?
C50 C49 B1 123.9(3) . . ?
C54 C49 B1 119.6(4) . . ?
C49 C50 C51 121.9(4) . . ?
C49 C50 H50A 119.0 . . ?
C51 C50 H50A 119.0 . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 C55 119.3(3) . . ?
C50 C51 C55 119.9(3) . . ?
C51 C52 C53 118.1(4) . . ?
C51 C52 H52A 121.0 . . ?
C53 C52 H52A 121.0 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 C56 119.8(4) . . ?
C52 C53 C56 118.9(4) . . ?
C53 C54 C49 122.0(4) . . ?
C53 C54 H54A 119.0 . . ?
C49 C54 H54A 119.0 . . ?
F9B C55 F7A 115.9(6) . . ?
F9B C55 F8B 106.9(5) . . ?
F7A C55 F8B 83.5(5) . . ?
F9B C55 F8A 91.8(5) . . ?
F7A C55 F8A 103.6(5) . . ?
F8B C55 F8A 21.2(3) . . ?
F9B C55 F9A 13.6(5) . . ?
F7A C55 F9A 111.8(6) . . ?
F8B C55 F9A 120.1(5) . . ?
F8A C55 F9A 105.4(5) . . ?
F9B C55 F7B 104.5(5) . . ?
F7A C55 F7B 21.0(4) . . ?
F8B C55 F7B 103.9(5) . . ?
F8A C55 F7B 123.1(5) . . ?
F9A C55 F7B 96.7(5) . . ?
F9B C55 C51 116.4(5) . . ?
F7A C55 C51 115.4(5) . . ?
F8B C55 C51 113.7(4) . . ?
F8A C55 C51 109.8(4) . . ?
F9A C55 C51 110.1(5) . . ?
F7B C55 C51 110.3(4) . . ?
F11A C56 F10B 126.2(7) . . ?
F11A C56 F11B 51.6(4) . . ?
F10B C56 F11B 111.6(6) . . ?
F11A C56 F10A 113.2(6) . . ?
F10B C56 F10A 32.2(5) . . ?
F11B C56 F10A 130.6(5) . . ?
F11A C56 F12B 44.0(4) . . ?
F10B C56 F12B 107.3(7) . . ?
F11B C56 F12B 94.9(5) . . ?
F10A C56 F12B 79.2(5) . . ?
F11A C56 F12A 104.4(5) . . ?
F10B C56 F12A 66.5(6) . . ?
F11B C56 F12A 55.6(4) . . ?
F10A C56 F12A 98.0(5) . . ?
F12B C56 F12A 138.5(5) . . ?
F11A C56 C53 116.3(5) . . ?
F10B C56 C53 116.5(6) . . ?
F11B C56 C53 114.5(5) . . ?
F10A C56 C53 113.6(4) . . ?
F12B C56 C53 109.6(5) . . ?
F12A C56 C53 109.3(5) . . ?
C62 C57 C58 115.1(4) . . ?
C62 C57 B1 122.1(4) . . ?
C58 C57 B1 122.1(3) . . ?
C59 C58 C57 122.5(4) . . ?
C59 C58 H58A 118.7 . . ?
C57 C58 H58A 118.7 . . ?
C60 C59 C58 120.8(4) . . ?
C60 C59 C63 119.4(4) . . ?
C58 C59 C63 119.8(4) . . ?
C61 C60 C59 117.9(4) . . ?
C61 C60 H60A 121.1 . . ?
C59 C60 H60A 121.1 . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 C64 118.7(4) . . ?
C60 C61 C64 120.1(4) . . ?
C61 C62 C57 122.3(4) . . ?
C61 C62 H62A 118.8 . . ?
C57 C62 H62A 118.8 . . ?
F13A C63 F13B 117.4(6) . . ?
F13A C63 F14A 108.6(6) . . ?
F13B C63 F14A 88.1(5) . . ?
F13A C63 F14B 90.1(5) . . ?
F13B C63 F14B 106.5(5) . . ?
F14A C63 F14B 21.3(4) . . ?
F13A C63 F15B 16.0(5) . . ?
F13B C63 F15B 105.4(5) . . ?
F14A C63 F15B 120.7(5) . . ?
F14B C63 F15B 104.3(5) . . ?
F13A C63 F15A 106.9(6) . . ?
F13B C63 F15A 17.1(4) . . ?
F14A C63 F15A 104.7(5) . . ?
F14B C63 F15A 121.8(5) . . ?
F15B C63 F15A 92.9(5) . . ?
F13A C63 C59 113.3(5) . . ?
F13B C63 C59 114.0(5) . . ?
F14A C63 C59 112.8(4) . . ?
F14B C63 C59 112.9(4) . . ?
F15B C63 C59 113.0(4) . . ?
F15A C63 C59 110.1(4) . . ?
F19B C64 F21A 121.9(6) . . ?
F19B C64 F19A 72.3(6) . . ?
F21A C64 F19A 109.2(5) . . ?
F19B C64 F21B 103.8(6) . . ?
F21A C64 F21B 83.7(5) . . ?
F19A C64 F21B 33.2(3) . . ?
F19B C64 F20B 105.5(6) . . ?
F21A C64 F20B 26.1(3) . . ?
F19A C64 F20B 126.8(5) . . ?
F21B C64 F20B 108.0(5) . . ?
F19B C64 F20A 25.8(5) . . ?
F21A C64 F20A 109.8(5) . . ?
F19A C64 F20A 97.8(4) . . ?
F21B C64 F20A 127.6(5) . . ?
F20B C64 F20A 87.1(4) . . ?
F19B C64 C61 115.6(6) . . ?
F21A C64 C61 114.7(4) . . ?
F19A C64 C61 115.5(4) . . ?
F21B C64 C61 110.6(5) . . ?
F20B C64 C61 112.7(4) . . ?
F20A C64 C61 108.4(4) . . ?
C70 C65 C66 115.5(4) . . ?
C70 C65 B1 121.1(3) . . ?
C66 C65 B1 122.8(3) . . ?
C67 C66 C65 122.6(4) . . ?
C67 C66 H66A 118.7 . . ?
C65 C66 H66A 118.7 . . ?
C66 C67 C68 120.5(4) . . ?
C66 C67 C71 119.2(4) . . ?
C68 C67 C71 120.2(4) . . ?
C67 C68 C69 118.4(4) . . ?
C67 C68 H68A 120.8 . . ?
C69 C68 H68A 120.8 . . ?
C68 C69 C70 119.9(4) . . ?
C68 C69 C72 120.5(4) . . ?
C70 C69 C72 119.5(3) . . ?
C65 C70 C69 123.0(4) . . ?
C65 C70 H70A 118.5 . . ?
C69 C70 H70A 118.5 . . ?
F18 C71 F16 106.3(4) . . ?
F18 C71 F17 105.7(4) . . ?
F16 C71 F17 105.4(3) . . ?
F18 C71 C67 113.7(4) . . ?
F16 C71 C67 113.2(4) . . ?
F17 C71 C67 112.0(4) . . ?
F24 C72 F23 107.0(3) . . ?
F24 C72 F22 106.2(3) . . ?
F23 C72 F22 104.8(3) . . ?
F24 C72 C69 113.5(3) . . ?
F23 C72 C69 112.9(3) . . ?
F22 C72 C69 111.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.108

#=================================================

data_2
_database_code_depnum_ccdc_archive 'CCDC 700905'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Co Ga3, 2(C32 H12 B F24), 3(C6 H5 F)'
_chemical_formula_sum            'C122 H99 B2 Co F51 Ga3'
_chemical_formula_weight         2823.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   12.859(6)
_cell_length_b                   24.674(9)
_cell_length_c                   19.224(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.57(4)
_cell_angle_gamma                90.00
_cell_volume                     5976(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            47030
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.07
_reflns_number_total             19764
_reflns_number_gt                9953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.519(8)
_refine_ls_number_reflns         19764
_refine_ls_number_parameters     1597
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_restrained_S_all      0.752
_refine_ls_shift/su_max          0.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.45905(5) 0.13467(3) 0.68277(4) 0.02744(19) Uani 1 1 d U . .
Ga2 Ga 0.67642(5) 0.05958(3) 0.73407(4) 0.0303(2) Uani 1 1 d U . .
Ga3 Ga 0.47946(5) 0.04698(3) 0.81770(4) 0.02795(19) Uani 1 1 d U . .
Co1 Co 0.57849(6) 0.11731(3) 0.78769(4) 0.0234(2) Uani 1 1 d U . .
C1 C 0.5469(5) 0.1847(3) 0.8453(4) 0.0357(9) Uani 1 1 d U . .
C2 C 0.6138(5) 0.1994(3) 0.8001(4) 0.0333(10) Uani 1 1 d U . .
C3 C 0.7068(5) 0.1690(3) 0.8166(3) 0.0260(9) Uani 1 1 d U . .
C4 C 0.6987(5) 0.1333(3) 0.8744(3) 0.0255(9) Uani 1 1 d U . .
C5 C 0.5995(5) 0.1447(3) 0.8927(3) 0.0323(9) Uani 1 1 d U . .
C6 C 0.4399(5) 0.2100(3) 0.8468(4) 0.075(3) Uani 1 1 d U . .
H6A H 0.4504 0.2443 0.8731 0.113 Uiso 1 1 calc R . .
H6B H 0.3983 0.1852 0.8703 0.113 Uiso 1 1 calc R . .
H6C H 0.4019 0.2169 0.7982 0.113 Uiso 1 1 calc R . .
C7 C 0.6010(6) 0.2475(3) 0.7508(4) 0.059(2) Uani 1 1 d U . .
H7A H 0.6473 0.2770 0.7728 0.089 Uiso 1 1 calc R . .
H7B H 0.5270 0.2597 0.7418 0.089 Uiso 1 1 calc R . .
H7C H 0.6204 0.2371 0.7059 0.089 Uiso 1 1 calc R . .
C8 C 0.8054(5) 0.1782(3) 0.7870(4) 0.046(2) Uani 1 1 d U . .
H8A H 0.8430 0.2102 0.8094 0.068 Uiso 1 1 calc R . .
H8B H 0.7855 0.1839 0.7356 0.068 Uiso 1 1 calc R . .
H8C H 0.8518 0.1464 0.7967 0.068 Uiso 1 1 calc R . .
C9 C 0.7828(5) 0.0980(3) 0.9167(3) 0.0416(18) Uani 1 1 d U . .
H9A H 0.8226 0.1186 0.9569 0.062 Uiso 1 1 calc R . .
H9B H 0.8312 0.0858 0.8865 0.062 Uiso 1 1 calc R . .
H9C H 0.7496 0.0664 0.9343 0.062 Uiso 1 1 calc R . .
C10 C 0.5705(6) 0.1267(4) 0.9611(3) 0.066(2) Uani 1 1 d U . .
H10A H 0.6093 0.1486 1.0004 0.099 Uiso 1 1 calc R . .
H10B H 0.5893 0.0884 0.9696 0.099 Uiso 1 1 calc R . .
H10C H 0.4940 0.1313 0.9580 0.099 Uiso 1 1 calc R . .
C11 C 0.3781(6) 0.1164(3) 0.5702(3) 0.0427(13) Uani 1 1 d U . .
C12 C 0.4395(5) 0.1639(3) 0.5707(4) 0.0417(13) Uani 1 1 d U . .
C13 C 0.3929(5) 0.2042(3) 0.6092(4) 0.0409(12) Uani 1 1 d U . .
C14 C 0.3091(6) 0.1809(3) 0.6349(4) 0.0432(13) Uani 1 1 d U . .
C15 C 0.2999(5) 0.1270(3) 0.6107(4) 0.0429(12) Uani 1 1 d U . .
C16 C 0.3855(7) 0.0637(4) 0.5281(4) 0.114(3) Uani 1 1 d U . .
H16A H 0.3234 0.0609 0.4893 0.171 Uiso 1 1 calc R . .
H16B H 0.3875 0.0325 0.5598 0.171 Uiso 1 1 calc R . .
H16C H 0.4502 0.0644 0.5085 0.171 Uiso 1 1 calc R . .
C17 C 0.5229(6) 0.1737(5) 0.5278(5) 0.113(4) Uani 1 1 d U . .
H17A H 0.5397 0.2125 0.5283 0.169 Uiso 1 1 calc R . .
H17B H 0.4965 0.1619 0.4787 0.169 Uiso 1 1 calc R . .
H17C H 0.5870 0.1532 0.5482 0.169 Uiso 1 1 calc R . .
C18 C 0.4192(7) 0.2637(3) 0.6089(5) 0.098(3) Uani 1 1 d U . .
H18A H 0.3701 0.2817 0.5702 0.146 Uiso 1 1 calc R . .
H18B H 0.4922 0.2682 0.6020 0.146 Uiso 1 1 calc R . .
H18C H 0.4124 0.2798 0.6543 0.146 Uiso 1 1 calc R . .
C19 C 0.2330(6) 0.2094(4) 0.6714(4) 0.098(3) Uani 1 1 d U . .
H19A H 0.1682 0.2181 0.6369 0.147 Uiso 1 1 calc R . .
H19B H 0.2654 0.2429 0.6930 0.147 Uiso 1 1 calc R . .
H19C H 0.2154 0.1859 0.7085 0.147 Uiso 1 1 calc R . .
C20 C 0.2085(6) 0.0889(4) 0.6116(5) 0.102(3) Uani 1 1 d U . .
H20A H 0.1579 0.0912 0.5663 0.153 Uiso 1 1 calc R . .
H20B H 0.1730 0.0989 0.6504 0.153 Uiso 1 1 calc R . .
H20C H 0.2353 0.0517 0.6189 0.153 Uiso 1 1 calc R . .
C21 C 0.7225(5) 0.0287(3) 0.6359(4) 0.0360(12) Uani 1 1 d U . .
C22 C 0.6882(5) -0.0150(3) 0.6728(3) 0.0293(11) Uani 1 1 d U . .
C23 C 0.7597(5) -0.0200(3) 0.7396(4) 0.0321(11) Uani 1 1 d U . .
C24 C 0.8380(5) 0.0218(3) 0.7444(4) 0.0397(12) Uani 1 1 d U . .
C25 C 0.8125(5) 0.0511(3) 0.6793(4) 0.0433(13) Uani 1 1 d U . .
C26 C 0.6751(6) 0.0441(4) 0.5628(3) 0.070(2) Uani 1 1 d U . .
H26A H 0.7117 0.0250 0.5299 0.106 Uiso 1 1 calc R . .
H26B H 0.6823 0.0833 0.5570 0.106 Uiso 1 1 calc R . .
H26C H 0.5998 0.0342 0.5525 0.106 Uiso 1 1 calc R . .
C27 C 0.5992(5) -0.0513(3) 0.6426(4) 0.052(2) Uani 1 1 d U . .
H27A H 0.6035 -0.0607 0.5937 0.077 Uiso 1 1 calc R . .
H27B H 0.5318 -0.0329 0.6428 0.077 Uiso 1 1 calc R . .
H27C H 0.6034 -0.0844 0.6712 0.077 Uiso 1 1 calc R . .
C28 C 0.7620(6) -0.0634(3) 0.7949(4) 0.060(2) Uani 1 1 d U . .
H28A H 0.8351 -0.0761 0.8110 0.090 Uiso 1 1 calc R . .
H28B H 0.7170 -0.0937 0.7745 0.090 Uiso 1 1 calc R . .
H28C H 0.7356 -0.0485 0.8354 0.090 Uiso 1 1 calc R . .
C29 C 0.9368(5) 0.0267(3) 0.8031(4) 0.071(2) Uani 1 1 d U . .
H29A H 0.9938 0.0045 0.7911 0.107 Uiso 1 1 calc R . .
H29B H 0.9204 0.0141 0.8481 0.107 Uiso 1 1 calc R . .
H29C H 0.9595 0.0646 0.8079 0.107 Uiso 1 1 calc R . .
C30 C 0.8826(6) 0.0959(3) 0.6566(5) 0.080(3) Uani 1 1 d U . .
H30A H 0.9240 0.0808 0.6237 0.119 Uiso 1 1 calc R . .
H30B H 0.9308 0.1102 0.6986 0.119 Uiso 1 1 calc R . .
H30C H 0.8373 0.1253 0.6331 0.119 Uiso 1 1 calc R . .
C31 C 0.3559(5) -0.0174(3) 0.7892(3) 0.0315(11) Uani 1 1 d U . .
C32 C 0.3143(5) 0.0239(3) 0.8303(4) 0.0373(12) Uani 1 1 d U . .
C33 C 0.3814(5) 0.0246(3) 0.8987(4) 0.0368(12) Uani 1 1 d U . .
C34 C 0.4608(5) -0.0148(3) 0.9025(3) 0.0326(11) Uani 1 1 d U . .
C35 C 0.4455(5) -0.0405(3) 0.8340(3) 0.0305(11) Uani 1 1 d U . .
C36 C 0.3057(5) -0.0377(3) 0.7171(3) 0.0491(19) Uani 1 1 d U . .
H36A H 0.2864 -0.0760 0.7202 0.074 Uiso 1 1 calc R . .
H36B H 0.3560 -0.0341 0.6852 0.074 Uiso 1 1 calc R . .
H36C H 0.2418 -0.0165 0.6985 0.074 Uiso 1 1 calc R . .
C37 C 0.2193(5) 0.0585(3) 0.8058(4) 0.055(2) Uani 1 1 d U . .
H37A H 0.1790 0.0618 0.8438 0.082 Uiso 1 1 calc R . .
H37B H 0.1743 0.0420 0.7639 0.082 Uiso 1 1 calc R . .
H37C H 0.2418 0.0946 0.7934 0.082 Uiso 1 1 calc R . .
C38 C 0.3507(5) 0.0560(3) 0.9614(4) 0.063(2) Uani 1 1 d U . .
H38A H 0.2896 0.0385 0.9753 0.094 Uiso 1 1 calc R . .
H38B H 0.3322 0.0934 0.9468 0.094 Uiso 1 1 calc R . .
H38C H 0.4108 0.0561 1.0018 0.094 Uiso 1 1 calc R . .
C39 C 0.5446(6) -0.0293(4) 0.9632(4) 0.059(2) Uani 1 1 d U . .
H39A H 0.5359 -0.0672 0.9762 0.089 Uiso 1 1 calc R . .
H39B H 0.5399 -0.0059 1.0036 0.089 Uiso 1 1 calc R . .
H39C H 0.6141 -0.0246 0.9505 0.089 Uiso 1 1 calc R . .
C40 C 0.5001(5) -0.0912(3) 0.8190(4) 0.0458(19) Uani 1 1 d U . .
H40A H 0.4547 -0.1225 0.8231 0.069 Uiso 1 1 calc R . .
H40B H 0.5673 -0.0949 0.8532 0.069 Uiso 1 1 calc R . .
H40C H 0.5141 -0.0897 0.7707 0.069 Uiso 1 1 calc R . .
F1 F 0.8465(3) 0.45110(17) 0.1426(3) 0.0760(14) Uani 1 1 d U . .
F2 F 0.9499(3) 0.40026(17) 0.1012(2) 0.0570(12) Uani 1 1 d U . .
F3 F 0.8122(4) 0.4302(2) 0.0332(3) 0.1088(19) Uani 1 1 d U . .
F4 F 0.5041(5) 0.2419(3) 0.0538(4) 0.196(4) Uani 1 1 d U . .
F5 F 0.5534(5) 0.2769(3) -0.0249(3) 0.144(2) Uani 1 1 d U . .
F6 F 0.4700(4) 0.3215(2) 0.0273(3) 0.119(2) Uani 1 1 d U . .
F7 F 1.1325(3) 0.2397(2) 0.1350(2) 0.0772(16) Uani 1 1 d U . .
F8 F 1.2711(4) 0.2233(3) 0.2106(2) 0.1023(19) Uani 1 1 d U . .
F9 F 1.2188(4) 0.3023(2) 0.1926(3) 0.1069(18) Uani 1 1 d U . .
F10 F 1.2616(3) 0.2075(2) 0.4596(2) 0.0851(17) Uani 1 1 d U . .
F11 F 1.1631(4) 0.26640(19) 0.4944(2) 0.0734(13) Uani 1 1 d U . .
F12 F 1.1147(3) 0.1865(2) 0.4819(2) 0.0723(13) Uani 1 1 d U . .
F13 F 0.9206(3) 0.38530(16) 0.49204(19) 0.0433(10) Uani 1 1 d U . .
F14 F 0.7804(3) 0.39999(19) 0.5311(2) 0.0619(13) Uani 1 1 d U . .
F15 F 0.8143(3) 0.44654(17) 0.4436(2) 0.0594(12) Uani 1 1 d U . .
F16 F 0.4491(3) 0.31857(18) 0.4190(2) 0.0527(11) Uani 1 1 d U . .
F17 F 0.4274(3) 0.31564(19) 0.3071(2) 0.0582(12) Uani 1 1 d U . .
F18 F 0.4662(3) 0.24363(17) 0.3660(2) 0.0600(12) Uani 1 1 d U . .
F19 F 0.6957(5) 0.0321(2) 0.3810(3) 0.120(2) Uani 1 1 d U . .
F20 F 0.6607(4) 0.1076(2) 0.4182(2) 0.0945(17) Uani 1 1 d U . .
F21 F 0.8167(4) 0.0781(3) 0.4390(3) 0.121(2) Uani 1 1 d U . .
F22 F 0.8272(4) 0.09644(19) 0.0959(2) 0.0750(14) Uani 1 1 d U . .
F23 F 0.8367(4) 0.02452(19) 0.1582(2) 0.0732(13) Uani 1 1 d U . .
F24 F 0.6868(3) 0.0546(3) 0.1081(2) 0.0892(15) Uani 1 1 d U . .
C41 C 0.7765(5) 0.2877(3) 0.1958(3) 0.0242(12) Uani 1 1 d U . .
C42 C 0.8251(5) 0.3345(3) 0.1765(3) 0.0272(14) Uani 1 1 d U . .
H42A H 0.8878 0.3473 0.2068 0.033 Uiso 1 1 calc R . .
C43 C 0.7855(5) 0.3627(3) 0.1152(3) 0.0297(13) Uani 1 1 d U . .
C44 C 0.6929(5) 0.3471(3) 0.0703(3) 0.0310(15) Uani 1 1 d U . .
H44A H 0.6662 0.3665 0.0279 0.037 Uiso 1 1 calc R . .
C45 C 0.6409(5) 0.3032(3) 0.0884(3) 0.0298(14) Uani 1 1 d U . .
C46 C 0.6825(5) 0.2743(3) 0.1484(3) 0.0246(14) Uani 1 1 d U . .
H46A H 0.6450 0.2431 0.1585 0.029 Uiso 1 1 calc R . .
C47 C 0.8469(6) 0.4100(3) 0.0981(4) 0.0404(13) Uani 1 1 d U . .
C48 C 0.5439(7) 0.2847(4) 0.0428(5) 0.0617(17) Uani 1 1 d U . .
C49 C 0.9502(5) 0.2547(3) 0.2909(3) 0.0247(13) Uani 1 1 d U . .
C50 C 1.0125(5) 0.2559(3) 0.2399(3) 0.0271(15) Uani 1 1 d U . .
H50A H 0.9788 0.2622 0.1919 0.032 Uiso 1 1 calc R . .
C51 C 1.1216(5) 0.2483(3) 0.2555(3) 0.0245(13) Uani 1 1 d U . .
C52 C 1.1713(5) 0.2389(2) 0.3255(3) 0.0248(15) Uani 1 1 d U . .
H52A H 1.2461 0.2345 0.3376 0.030 Uiso 1 1 calc R . .
C53 C 1.1116(5) 0.2362(3) 0.3771(3) 0.0279(14) Uani 1 1 d U . .
C54 C 1.0032(5) 0.2441(3) 0.3600(3) 0.0289(16) Uani 1 1 d U . .
H54A H 0.9635 0.2423 0.3966 0.035 Uiso 1 1 calc R . .
C55 C 1.1862(6) 0.2519(3) 0.1995(4) 0.0400(14) Uani 1 1 d U . .
C56 C 1.1643(6) 0.2243(3) 0.4515(4) 0.0384(13) Uani 1 1 d U . .
C57 C 0.7641(5) 0.2884(3) 0.3281(3) 0.0243(12) Uani 1 1 d U . .
C58 C 0.8161(5) 0.3280(3) 0.3753(3) 0.0258(14) Uani 1 1 d U . .
H58A H 0.8886 0.3362 0.3763 0.031 Uiso 1 1 calc R . .
C59 C 0.7607(5) 0.3555(3) 0.4212(3) 0.0269(13) Uani 1 1 d U . .
C60 C 0.6552(5) 0.3465(3) 0.4191(3) 0.0285(15) Uani 1 1 d U . .
H60A H 0.6185 0.3663 0.4492 0.034 Uiso 1 1 calc R . .
C61 C 0.6017(5) 0.3072(3) 0.3713(3) 0.0275(13) Uani 1 1 d U . .
C62 C 0.6575(5) 0.2794(3) 0.3273(3) 0.0281(15) Uani 1 1 d U . .
H62A H 0.6209 0.2531 0.2955 0.034 Uiso 1 1 calc R . .
C63 C 0.8181(6) 0.3967(3) 0.4716(4) 0.0356(12) Uani 1 1 d U . .
C64 C 0.4872(5) 0.2971(3) 0.3662(4) 0.0342(12) Uani 1 1 d U . .
C65 C 0.7885(5) 0.1911(3) 0.2657(3) 0.0261(12) Uani 1 1 d U . .
C66 C 0.7677(5) 0.1650(3) 0.3239(3) 0.0318(15) Uani 1 1 d U . .
H66A H 0.7649 0.1854 0.3654 0.038 Uiso 1 1 calc R . .
C67 C 0.7499(5) 0.1079(3) 0.3241(4) 0.0380(15) Uani 1 1 d U . .
C68 C 0.7555(5) 0.0780(3) 0.2649(4) 0.0413(18) Uani 1 1 d U . .
H68A H 0.7442 0.0399 0.2644 0.050 Uiso 1 1 calc R . .
C69 C 0.7775(5) 0.1040(3) 0.2065(4) 0.0346(14) Uani 1 1 d U . .
C70 C 0.7920(5) 0.1586(3) 0.2068(3) 0.0314(15) Uani 1 1 d U . .
H70A H 0.8050 0.1755 0.1649 0.038 Uiso 1 1 calc R . .
C71 C 0.7312(8) 0.0818(4) 0.3914(5) 0.0635(17) Uani 1 1 d U . .
C72 C 0.7795(7) 0.0704(3) 0.1422(4) 0.0473(14) Uani 1 1 d U . .
B1 B 0.8210(6) 0.2561(3) 0.2691(4) 0.0307(9) Uani 1 1 d U . .
F25 F 0.7751(3) 0.24863(16) 0.9524(2) 0.0452(10) Uani 1 1 d U . .
F26 F 0.8948(3) 0.25215(17) 1.04731(19) 0.0507(11) Uani 1 1 d U . .
F27 F 0.9229(3) 0.20889(17) 0.9569(2) 0.0592(12) Uani 1 1 d U . .
F28 F 1.2090(3) 0.36718(18) 1.0557(2) 0.0533(11) Uani 1 1 d U . .
F29 F 1.1448(3) 0.44607(17) 1.0240(2) 0.0544(11) Uani 1 1 d U . .
F30 F 1.2308(3) 0.40231(18) 0.9580(2) 0.0536(12) Uani 1 1 d U . .
F31 F 0.5521(4) 0.4583(2) 0.5674(2) 0.0793(14) Uani 1 1 d U . .
F32 F 0.5328(3) 0.3746(2) 0.5561(2) 0.0641(12) Uani 1 1 d U . .
F33 F 0.4117(3) 0.4220(2) 0.5846(2) 0.0914(18) Uani 1 1 d U . .
F34 F 0.4374(3) 0.3502(2) 0.8488(2) 0.0753(13) Uani 1 1 d U . .
F35 F 0.4097(3) 0.4350(2) 0.8391(2) 0.0676(13) Uani 1 1 d U . .
F36 F 0.5427(3) 0.4055(2) 0.9135(2) 0.0769(15) Uani 1 1 d U . .
F37 F 0.9472(4) 0.6333(2) 0.9121(3) 0.0971(16) Uani 1 1 d U . .
F38 F 0.9499(6) 0.5613(3) 0.9665(3) 0.150(2) Uani 1 1 d U . .
F39 F 0.8058(4) 0.5980(3) 0.9194(3) 0.142(2) Uani 1 1 d U . .
F40 F 0.9823(3) 0.61959(19) 0.6634(2) 0.0735(14) Uani 1 1 d U . .
F41 F 0.8225(4) 0.5991(2) 0.6198(3) 0.1112(19) Uani 1 1 d U . .
F42 F 0.9471(5) 0.5454(3) 0.6085(3) 0.129(2) Uani 1 1 d U . .
F43 F 1.2514(3) 0.3582(3) 0.7266(3) 0.1028(18) Uani 1 1 d U . .
F44 F 1.1921(4) 0.4286(2) 0.6670(3) 0.0972(18) Uani 1 1 d U . .
F45 F 1.2147(3) 0.35639(18) 0.6133(2) 0.0604(12) Uani 1 1 d U . .
F46 F 0.8569(6) 0.2632(2) 0.5291(2) 0.135(2) Uani 1 1 d U . .
F47 F 0.9358(4) 0.2113(2) 0.6005(3) 0.1062(18) Uani 1 1 d U . .
F48 F 0.7897(4) 0.2345(2) 0.6121(3) 0.0942(18) Uani 1 1 d U . .
C73 C 0.9101(5) 0.3751(3) 0.8591(3) 0.0210(12) Uani 1 1 d U . .
C74 C 0.8712(5) 0.3283(3) 0.8878(3) 0.0221(13) Uani 1 1 d U . .
H74A H 0.8067 0.3125 0.8634 0.026 Uiso 1 1 calc R . .
C75 C 0.9239(5) 0.3046(3) 0.9504(3) 0.0253(13) Uani 1 1 d U . .
C76 C 1.0182(4) 0.3251(3) 0.9882(3) 0.0213(13) Uani 1 1 d U . .
H76A H 1.0538 0.3085 1.0310 0.026 Uiso 1 1 calc R . .
C77 C 1.0589(5) 0.3703(3) 0.9619(3) 0.0286(13) Uani 1 1 d U . .
C78 C 1.0082(5) 0.3941(3) 0.9000(3) 0.0280(15) Uani 1 1 d U . .
H78A H 1.0402 0.4249 0.8833 0.034 Uiso 1 1 calc R . .
C79 C 0.8798(5) 0.2540(3) 0.9760(4) 0.0326(11) Uani 1 1 d U . .
C80 C 1.1607(6) 0.3962(3) 0.9999(4) 0.0393(12) Uani 1 1 d U . .
C81 C 0.7269(5) 0.3987(2) 0.7627(3) 0.0204(12) Uani 1 1 d U . .
C82 C 0.6739(5) 0.4049(3) 0.6924(3) 0.0254(15) Uani 1 1 d U . .
H82A H 0.7151 0.4063 0.6565 0.030 Uiso 1 1 calc R . .
C83 C 0.5640(5) 0.4090(3) 0.6718(3) 0.0242(13) Uani 1 1 d U . .
C84 C 0.5043(5) 0.4060(3) 0.7240(3) 0.0338(18) Uani 1 1 d U . .
H84A H 0.4291 0.4082 0.7114 0.041 Uiso 1 1 calc R . .
C85 C 0.5517(5) 0.4002(3) 0.7923(3) 0.0275(14) Uani 1 1 d U . .
C86 C 0.6623(5) 0.3965(2) 0.8132(3) 0.0212(13) Uani 1 1 d U . .
H86A H 0.6937 0.3926 0.8620 0.025 Uiso 1 1 calc R . .
C87 C 0.5146(5) 0.4156(3) 0.5962(4) 0.0380(13) Uani 1 1 d U . .
C88 C 0.4867(6) 0.3978(4) 0.8488(4) 0.0461(14) Uani 1 1 d U . .
C89 C 0.8804(5) 0.4676(3) 0.7840(3) 0.0282(13) Uani 1 1 d U . .
C90 C 0.8805(5) 0.4999(3) 0.8428(4) 0.0348(16) Uani 1 1 d U . .
H90A H 0.8681 0.4833 0.8850 0.042 Uiso 1 1 calc R . .
C91 C 0.8978(5) 0.5553(3) 0.8430(4) 0.0456(16) Uani 1 1 d U . .
C92 C 0.9089(5) 0.5815(3) 0.7830(4) 0.0478(18) Uani 1 1 d U . .
H92A H 0.9183 0.6197 0.7829 0.057 Uiso 1 1 calc R . .
C93 C 0.9064(5) 0.5512(3) 0.7215(4) 0.0401(14) Uani 1 1 d U . .
C94 C 0.8918(5) 0.4961(3) 0.7220(4) 0.0347(16) Uani 1 1 d U . .
H94A H 0.8893 0.4764 0.6792 0.042 Uiso 1 1 calc R . .
C95 C 0.9019(8) 0.5860(4) 0.9115(5) 0.0691(17) Uani 1 1 d U . .
C96 C 0.9147(7) 0.5788(4) 0.6539(5) 0.0645(16) Uani 1 1 d U . .
C97 C 0.9153(5) 0.3712(2) 0.7257(3) 0.0194(12) Uani 1 1 d U . .
C98 C 1.0160(5) 0.3859(3) 0.7181(3) 0.0294(15) Uani 1 1 d U . .
H98A H 1.0497 0.4154 0.7454 0.035 Uiso 1 1 calc R . .
C99 C 1.0701(5) 0.3597(3) 0.6726(3) 0.0298(14) Uani 1 1 d U . .
C100 C 1.0257(5) 0.3174(3) 0.6309(3) 0.0309(15) Uani 1 1 d U . .
H10D H 1.0621 0.3003 0.5984 0.037 Uiso 1 1 calc R . .
C101 C 0.9247(5) 0.3005(3) 0.6381(3) 0.0261(13) Uani 1 1 d U . .
C102 C 0.8744(5) 0.3277(3) 0.6856(3) 0.0221(13) Uani 1 1 d U . .
H10E H 0.8065 0.3150 0.6905 0.027 Uiso 1 1 calc R . .
C103 C 1.1801(6) 0.3770(4) 0.6689(4) 0.0493(15) Uani 1 1 d U . .
C104 C 0.8735(6) 0.2541(3) 0.5959(4) 0.0396(13) Uani 1 1 d U . .
B2 B 0.8580(6) 0.4026(3) 0.7838(4) 0.0257(9) Uani 1 1 d U . .
C105 C 0.0250(3) 0.4609(2) 0.3732(3) 0.059(2) Uani 1 1 d GU . .
C106 C 0.0808(4) 0.46924(19) 0.4422(3) 0.059(2) Uani 1 1 d GU . .
H10F H 0.0635 0.4991 0.4690 0.070 Uiso 1 1 calc R . .
C107 C 0.1618(4) 0.4339(3) 0.4719(2) 0.073(3) Uani 1 1 d GU . .
H10G H 0.1999 0.4396 0.5190 0.087 Uiso 1 1 calc R . .
C108 C 0.1870(4) 0.3903(2) 0.4327(4) 0.084(3) Uani 1 1 d GU . .
H10H H 0.2423 0.3661 0.4530 0.100 Uiso 1 1 calc R . .
C109 C 0.1312(5) 0.3819(2) 0.3638(3) 0.086(3) Uani 1 1 d GU . .
H10I H 0.1484 0.3521 0.3370 0.104 Uiso 1 1 calc R . .
C110 C 0.0502(5) 0.4172(3) 0.3340(2) 0.083(2) Uani 1 1 d GU . .
H11A H 0.0121 0.4115 0.2869 0.099 Uiso 1 1 calc R . .
F50 F 0.0482(4) 0.1628(2) 0.8049(4) 0.156(3) Uani 1 1 d U . .
C111 C 0.1067(4) 0.1971(2) 0.8461(3) 0.062(2) Uani 1 1 d GU . .
C112 C 0.1481(5) 0.17833(18) 0.9142(4) 0.080(2) Uani 1 1 d GU . .
H11B H 0.1302 0.1432 0.9281 0.096 Uiso 1 1 calc R . .
C113 C 0.2158(4) 0.2111(3) 0.9620(2) 0.084(3) Uani 1 1 d GU . .
H11C H 0.2441 0.1983 1.0086 0.101 Uiso 1 1 calc R . .
C114 C 0.2420(3) 0.2625(3) 0.9417(3) 0.074(3) Uani 1 1 d GU . .
H11D H 0.2882 0.2849 0.9743 0.088 Uiso 1 1 calc R . .
C115 C 0.2006(4) 0.28128(17) 0.8736(3) 0.056(2) Uani 1 1 d GU . .
H11E H 0.2185 0.3165 0.8597 0.068 Uiso 1 1 calc R . .
C116 C 0.1329(4) 0.2485(2) 0.8258(2) 0.0526(19) Uani 1 1 d GU . .
H11F H 0.1046 0.2613 0.7792 0.063 Uiso 1 1 calc R . .
F51 F 0.4910(8) 0.1242(4) 0.1123(4) 0.245(4) Uani 1 1 d U . .
C117 C 0.3912(4) 0.04057(19) 0.2376(4) 0.076(3) Uani 1 1 d GU . .
H11H H 0.3630 0.0053 0.2409 0.092 Uiso 1 1 calc R . .
C118 C 0.4246(5) 0.0563(3) 0.1761(3) 0.100(3) Uani 1 1 d GU . .
H11G H 0.4192 0.0317 0.1375 0.120 Uiso 1 1 calc R . .
C119 C 0.4659(5) 0.1079(3) 0.1713(3) 0.079(2) Uani 1 1 d GU . .
C120 C 0.4739(5) 0.1438(2) 0.2278(4) 0.102(3) Uani 1 1 d GU . .
H12A H 0.5021 0.1790 0.2245 0.122 Uiso 1 1 calc R . .
C121 C 0.4405(5) 0.1281(2) 0.2892(3) 0.125(4) Uani 1 1 d GU . .
H12B H 0.4459 0.1526 0.3279 0.150 Uiso 1 1 calc R . .
C122 C 0.3992(4) 0.0765(3) 0.2941(3) 0.073(2) Uani 1 1 d GU . .
H12C H 0.3764 0.0657 0.3361 0.087 Uiso 1 1 calc R . .
F106 F -0.0489(4) 0.4962(2) 0.3460(3) 0.117(2) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0315(4) 0.0248(5) 0.0236(4) 0.0012(4) -0.0002(3) 0.0029(4)
Ga2 0.0310(4) 0.0266(5) 0.0341(5) -0.0015(4) 0.0082(4) 0.0027(4)
Ga3 0.0280(4) 0.0285(5) 0.0271(4) 0.0012(4) 0.0050(3) -0.0053(4)
Co1 0.0259(5) 0.0200(5) 0.0228(5) 0.0004(4) 0.0013(4) -0.0010(4)
C1 0.025(2) 0.0343(18) 0.044(2) -0.0190(16) -0.0026(18) 0.0006(17)
C2 0.036(3) 0.0208(11) 0.036(3) 0.0012(14) -0.0113(17) -0.0040(14)
C3 0.0301(17) 0.024(2) 0.023(3) -0.0008(16) 0.0034(14) -0.0051(12)
C4 0.0266(18) 0.022(3) 0.0254(18) 0.0013(14) -0.0007(11) -0.0035(14)
C5 0.027(2) 0.045(3) 0.0246(12) -0.0078(13) 0.0047(16) -0.0133(18)
C6 0.037(3) 0.086(7) 0.095(7) -0.055(5) -0.004(4) 0.021(3)
C7 0.076(5) 0.024(3) 0.059(5) 0.011(3) -0.031(4) -0.011(3)
C8 0.048(3) 0.054(6) 0.039(5) -0.020(4) 0.020(3) -0.030(3)
C9 0.045(3) 0.034(5) 0.038(4) 0.005(3) -0.010(2) 0.004(3)
C10 0.094(6) 0.078(7) 0.034(3) -0.018(3) 0.034(4) -0.036(5)
C11 0.065(4) 0.031(3) 0.023(2) 0.004(3) -0.011(2) 0.019(3)
C12 0.031(3) 0.060(4) 0.032(2) 0.020(3) 0.003(2) 0.014(3)
C13 0.046(4) 0.028(2) 0.039(4) 0.0069(18) -0.015(3) 0.000(2)
C14 0.045(3) 0.055(3) 0.029(4) 0.010(3) 0.004(2) 0.024(2)
C15 0.039(2) 0.047(3) 0.035(4) 0.021(3) -0.0106(13) -0.007(3)
C16 0.161(9) 0.083(5) 0.070(6) -0.052(5) -0.046(5) 0.043(5)
C17 0.068(6) 0.208(10) 0.072(6) 0.075(6) 0.038(5) 0.029(5)
C18 0.142(8) 0.032(2) 0.089(7) 0.025(3) -0.049(6) -0.016(4)
C19 0.088(6) 0.165(8) 0.040(6) 0.010(5) 0.009(4) 0.090(5)
C20 0.062(4) 0.118(6) 0.102(8) 0.075(6) -0.041(3) -0.047(4)
C21 0.036(4) 0.040(4) 0.0388(19) 0.0108(19) 0.0216(19) 0.014(2)
C22 0.028(3) 0.041(3) 0.025(3) -0.0085(18) 0.020(2) -0.005(2)
C23 0.039(4) 0.023(2) 0.035(3) 0.001(2) 0.011(2) 0.0033(17)
C24 0.029(2) 0.029(4) 0.059(3) -0.010(2) 0.004(2) 0.0030(17)
C25 0.047(3) 0.028(4) 0.065(4) -0.001(3) 0.033(2) -0.005(2)
C26 0.092(5) 0.088(7) 0.0374(18) 0.023(3) 0.030(3) 0.055(5)
C27 0.042(4) 0.057(4) 0.058(5) -0.027(3) 0.016(3) -0.013(3)
C28 0.085(6) 0.036(4) 0.058(4) 0.018(4) 0.015(4) 0.014(3)
C29 0.032(3) 0.084(7) 0.089(4) -0.047(5) -0.008(3) 0.018(3)
C30 0.103(6) 0.035(5) 0.127(7) -0.016(4) 0.086(5) -0.024(4)
C31 0.038(4) 0.029(4) 0.027(2) 0.007(2) 0.005(2) -0.0112(14)
C32 0.0281(19) 0.035(4) 0.049(3) 0.002(3) 0.010(2) -0.0053(18)
C33 0.034(4) 0.039(4) 0.041(2) -0.008(2) 0.0164(17) -0.016(2)
C34 0.026(3) 0.044(4) 0.029(2) 0.0045(16) 0.007(2) -0.016(2)
C35 0.027(3) 0.0308(15) 0.035(3) 0.004(2) 0.011(2) -0.008(2)
C36 0.055(5) 0.041(5) 0.043(3) -0.002(3) -0.008(3) -0.016(3)
C37 0.032(2) 0.045(5) 0.089(5) 0.015(4) 0.015(3) -0.002(3)
C38 0.075(5) 0.064(6) 0.063(4) -0.021(4) 0.048(3) -0.027(4)
C39 0.064(5) 0.071(6) 0.037(3) 0.024(3) -0.005(3) -0.013(4)
C40 0.060(5) 0.029(2) 0.056(5) 0.013(3) 0.031(4) 0.000(3)
F1 0.073(3) 0.037(3) 0.136(4) -0.029(3) 0.066(3) -0.016(2)
F2 0.051(2) 0.044(3) 0.087(3) 0.005(2) 0.041(2) 0.005(2)
F3 0.112(4) 0.104(5) 0.090(3) 0.064(3) -0.030(3) -0.048(3)
F4 0.134(5) 0.142(5) 0.229(6) 0.151(6) -0.163(4) -0.111(4)
F5 0.116(5) 0.214(8) 0.075(3) -0.063(4) -0.043(3) -0.007(4)
F6 0.046(3) 0.093(4) 0.186(6) -0.035(4) -0.057(3) 0.005(2)
F7 0.046(3) 0.156(5) 0.032(2) -0.022(3) 0.0142(18) -0.008(3)
F8 0.067(3) 0.189(5) 0.061(3) 0.051(4) 0.037(2) 0.076(3)
F9 0.172(5) 0.082(3) 0.089(4) -0.003(3) 0.080(4) -0.053(3)
F10 0.050(2) 0.171(5) 0.031(3) 0.018(3) 0.001(2) 0.051(3)
F11 0.123(4) 0.057(3) 0.025(2) -0.007(2) -0.021(2) 0.026(2)
F12 0.088(3) 0.082(3) 0.041(3) 0.027(2) -0.003(3) -0.014(3)
F13 0.0443(19) 0.045(3) 0.036(2) -0.0082(19) -0.0046(17) -0.0074(18)
F14 0.068(3) 0.089(4) 0.032(2) -0.027(2) 0.018(2) -0.022(3)
F15 0.086(3) 0.032(2) 0.050(3) 0.0002(19) -0.013(2) -0.004(2)
F16 0.033(2) 0.073(3) 0.056(2) -0.022(2) 0.018(2) -0.002(2)
F17 0.036(2) 0.082(3) 0.050(2) 0.011(2) -0.0070(19) -0.010(2)
F18 0.047(3) 0.035(2) 0.105(4) -0.006(2) 0.029(3) -0.0070(18)
F19 0.226(6) 0.059(3) 0.099(4) 0.026(3) 0.093(4) -0.008(4)
F20 0.143(4) 0.087(3) 0.079(4) 0.049(3) 0.084(3) 0.051(3)
F21 0.110(4) 0.187(7) 0.069(3) 0.090(4) 0.027(3) 0.023(3)
F22 0.128(4) 0.060(3) 0.049(3) -0.011(2) 0.046(3) -0.004(3)
F23 0.114(3) 0.056(3) 0.048(3) -0.010(2) 0.011(3) 0.030(3)
F24 0.069(3) 0.125(5) 0.066(3) -0.045(3) -0.006(2) -0.009(2)
C41 0.028(3) 0.030(3) 0.014(2) -0.006(2) 0.0052(18) 0.005(2)
C42 0.029(4) 0.021(4) 0.026(3) -0.007(2) -0.010(3) 0.002(2)
C43 0.032(3) 0.027(3) 0.029(3) -0.001(2) 0.001(2) 0.004(2)
C44 0.035(4) 0.026(4) 0.026(4) 0.009(3) -0.007(2) 0.007(2)
C45 0.032(3) 0.024(4) 0.030(3) 0.000(2) -0.003(2) 0.004(2)
C46 0.026(3) 0.024(4) 0.023(3) 0.000(2) 0.005(2) -0.001(3)
C47 0.039(2) 0.025(4) 0.054(4) 0.006(2) 0.003(3) 0.003(2)
C48 0.059(5) 0.046(5) 0.062(3) 0.021(4) -0.032(3) -0.016(2)
C49 0.0296(18) 0.023(4) 0.020(3) -0.002(3) 0.0019(15) 0.003(2)
C50 0.030(2) 0.035(5) 0.014(3) -0.004(3) 0.000(2) 0.007(3)
C51 0.030(2) 0.017(4) 0.0252(19) -0.002(3) 0.0023(19) 0.007(3)
C52 0.022(3) 0.023(4) 0.028(2) -0.002(3) 0.0005(19) 0.002(3)
C53 0.028(2) 0.030(4) 0.0242(18) -0.002(2) 0.0007(17) 0.005(3)
C54 0.029(2) 0.039(5) 0.019(2) 0.001(3) 0.0070(19) 0.009(3)
C55 0.031(3) 0.056(4) 0.031(2) 0.011(4) 0.004(2) 0.004(3)
C56 0.042(3) 0.043(4) 0.027(2) 0.004(2) 0.000(2) 0.014(3)
C57 0.026(2) 0.032(3) 0.014(3) 0.007(2) 0.001(3) 0.001(3)
C58 0.028(3) 0.028(4) 0.022(4) 0.007(2) 0.006(3) -0.002(3)
C59 0.035(2) 0.029(3) 0.014(3) 0.007(2) 0.000(2) 0.002(3)
C60 0.037(3) 0.025(4) 0.026(4) 0.006(2) 0.013(3) 0.000(3)
C61 0.0309(19) 0.025(4) 0.027(4) 0.007(2) 0.0071(19) 0.004(2)
C62 0.023(2) 0.031(4) 0.028(4) 0.003(3) -0.001(3) 0.007(3)
C63 0.044(2) 0.036(3) 0.026(4) 0.000(2) 0.006(3) -0.006(3)
C64 0.033(2) 0.031(3) 0.040(3) 0.001(3) 0.012(2) 0.003(3)
C65 0.019(3) 0.037(2) 0.022(3) 0.0025(16) 0.003(3) 0.004(3)
C66 0.039(4) 0.036(3) 0.022(3) 0.006(2) 0.008(3) 0.017(3)
C67 0.043(4) 0.038(3) 0.036(2) 0.011(2) 0.017(3) 0.013(4)
C68 0.055(5) 0.028(3) 0.043(3) 0.008(2) 0.013(4) 0.013(4)
C69 0.035(4) 0.037(2) 0.031(3) 0.000(2) 0.007(3) 0.002(3)
C70 0.035(4) 0.038(2) 0.021(3) 0.004(2) 0.006(3) 0.003(3)
C71 0.098(6) 0.049(4) 0.052(3) 0.029(3) 0.038(3) 0.033(4)
C72 0.066(4) 0.040(3) 0.032(3) -0.004(2) 0.000(3) -0.001(3)
B1 0.0292(19) 0.040(3) 0.022(3) 0.0001(17) 0.0019(16) 0.001(3)
F25 0.0373(18) 0.049(3) 0.046(2) 0.014(2) 0.0009(17) -0.0112(17)
F26 0.067(3) 0.052(3) 0.0287(18) 0.0084(18) 0.0008(17) -0.021(2)
F27 0.070(3) 0.034(2) 0.080(3) -0.001(2) 0.031(3) 0.007(2)
F28 0.046(2) 0.055(3) 0.047(2) 0.003(2) -0.0198(17) -0.007(2)
F29 0.051(3) 0.050(2) 0.052(3) -0.015(2) -0.016(2) -0.001(2)
F30 0.031(2) 0.079(4) 0.047(2) -0.014(2) -0.0015(19) -0.026(2)
F31 0.113(3) 0.073(3) 0.037(3) 0.028(2) -0.020(3) -0.036(3)
F32 0.088(3) 0.071(3) 0.031(2) -0.011(2) 0.005(2) 0.003(3)
F33 0.034(2) 0.195(6) 0.042(3) 0.010(3) -0.0016(18) 0.026(3)
F34 0.076(3) 0.088(3) 0.075(3) 0.024(3) 0.048(3) -0.009(2)
F35 0.052(3) 0.101(3) 0.058(3) 0.009(3) 0.031(2) 0.035(2)
F36 0.050(3) 0.157(5) 0.0282(19) -0.003(3) 0.0181(18) 0.022(2)
F37 0.126(4) 0.047(3) 0.119(4) -0.051(3) 0.027(3) -0.030(3)
F38 0.305(7) 0.069(4) 0.058(3) -0.034(3) -0.009(4) 0.035(5)
F39 0.106(4) 0.172(7) 0.162(6) -0.129(5) 0.060(4) -0.043(3)
F40 0.060(3) 0.056(3) 0.096(4) 0.034(2) -0.005(2) -0.025(2)
F41 0.077(3) 0.138(5) 0.095(4) 0.077(3) -0.039(3) -0.051(3)
F42 0.265(6) 0.066(4) 0.074(4) 0.017(3) 0.077(4) -0.029(4)
F43 0.037(2) 0.192(5) 0.075(3) 0.017(4) 0.000(2) -0.009(3)
F44 0.070(3) 0.058(3) 0.190(6) -0.029(3) 0.089(4) -0.023(2)
F45 0.054(3) 0.067(3) 0.075(3) 0.004(2) 0.046(2) 0.002(2)
F46 0.303(7) 0.062(4) 0.026(2) -0.005(2) 0.003(3) -0.085(4)
F47 0.086(3) 0.032(3) 0.197(6) -0.030(3) 0.019(4) 0.005(2)
F48 0.081(3) 0.110(5) 0.105(4) -0.083(3) 0.051(3) -0.058(3)
C73 0.024(3) 0.023(3) 0.017(2) -0.008(2) 0.0092(18) 0.001(2)
C74 0.019(3) 0.025(4) 0.023(3) -0.004(2) 0.005(2) 0.001(2)
C75 0.022(3) 0.033(3) 0.022(3) -0.001(2) 0.008(2) 0.003(2)
C76 0.029(3) 0.026(4) 0.010(3) -0.008(2) 0.006(2) 0.008(2)
C77 0.026(3) 0.035(4) 0.024(3) -0.002(2) 0.0032(18) 0.000(2)
C78 0.034(3) 0.036(4) 0.015(3) -0.003(3) 0.0073(19) -0.012(3)
C79 0.034(3) 0.035(3) 0.030(2) 0.005(2) 0.008(3) 0.002(2)
C80 0.037(4) 0.042(3) 0.034(4) -0.002(2) -0.0040(16) -0.005(3)
C81 0.0293(17) 0.008(3) 0.024(2) -0.008(3) 0.0053(14) -0.001(2)
C82 0.026(2) 0.027(4) 0.025(2) 0.003(3) 0.0101(18) 0.000(3)
C83 0.028(2) 0.017(4) 0.0280(17) 0.001(2) 0.0059(16) -0.001(3)
C84 0.020(3) 0.048(5) 0.033(2) 0.007(4) 0.0054(19) 0.004(4)
C85 0.032(2) 0.026(4) 0.0269(19) -0.001(3) 0.0097(19) 0.002(3)
C86 0.030(2) 0.011(4) 0.022(3) -0.005(3) 0.0049(19) 0.004(3)
C87 0.030(2) 0.053(4) 0.031(2) 0.004(3) 0.006(2) -0.001(4)
C88 0.037(3) 0.070(4) 0.035(2) 0.002(4) 0.016(2) 0.013(2)
C89 0.025(3) 0.0228(19) 0.036(3) -0.0033(15) 0.003(3) -0.005(2)
C90 0.038(4) 0.024(2) 0.042(3) -0.006(2) 0.009(4) -0.003(3)
C91 0.055(4) 0.024(3) 0.055(2) -0.012(2) 0.004(3) -0.005(4)
C92 0.053(5) 0.018(3) 0.068(3) -0.001(2) 0.002(5) -0.008(4)
C93 0.037(4) 0.027(3) 0.051(2) 0.006(2) -0.005(3) -0.009(3)
C94 0.036(4) 0.028(3) 0.039(3) -0.002(2) 0.005(4) -0.012(3)
C95 0.089(5) 0.044(4) 0.071(3) -0.032(3) 0.007(5) -0.014(4)
C96 0.072(5) 0.051(4) 0.066(4) 0.021(2) 0.002(4) -0.026(3)
C97 0.024(2) 0.021(3) 0.012(3) 0.008(2) 0.000(2) 0.002(2)
C98 0.027(3) 0.034(4) 0.027(4) 0.004(3) 0.004(3) -0.001(3)
C99 0.033(2) 0.039(4) 0.020(4) 0.014(2) 0.011(2) 0.002(2)
C100 0.034(3) 0.034(4) 0.027(4) 0.010(3) 0.012(3) 0.010(2)
C101 0.036(3) 0.028(3) 0.016(3) 0.004(2) 0.009(3) 0.004(2)
C102 0.024(3) 0.022(4) 0.019(4) 0.003(2) 0.000(3) 0.007(2)
C103 0.035(3) 0.058(3) 0.059(4) -0.005(4) 0.020(2) -0.002(3)
C104 0.071(4) 0.023(4) 0.030(3) -0.004(2) 0.024(3) -0.005(2)
B2 0.0313(19) 0.026(2) 0.021(3) -0.0042(17) 0.0064(15) -0.008(3)
C105 0.036(5) 0.065(6) 0.071(4) 0.036(3) -0.001(3) -0.018(3)
C106 0.053(5) 0.072(6) 0.055(4) 0.026(4) 0.022(3) -0.022(4)
C107 0.069(6) 0.070(7) 0.064(5) 0.024(4) -0.024(4) -0.032(4)
C108 0.072(6) 0.060(6) 0.125(7) 0.039(5) 0.035(5) -0.019(5)
C109 0.142(10) 0.041(6) 0.097(6) 0.010(5) 0.073(6) -0.021(4)
C110 0.109(7) 0.065(6) 0.075(5) 0.012(4) 0.019(5) -0.055(4)
F50 0.070(4) 0.091(4) 0.280(7) -0.086(5) -0.032(4) -0.007(3)
C111 0.022(4) 0.059(5) 0.110(5) -0.015(3) 0.024(4) -0.015(4)
C112 0.116(8) 0.040(5) 0.112(5) 0.021(4) 0.086(5) 0.017(4)
C113 0.107(8) 0.102(7) 0.052(5) 0.007(4) 0.038(4) 0.075(5)
C114 0.018(4) 0.103(6) 0.092(5) -0.038(5) -0.008(4) 0.014(5)
C115 0.051(6) 0.040(4) 0.092(6) -0.013(3) 0.047(4) -0.008(3)
C116 0.068(6) 0.047(4) 0.044(4) -0.001(3) 0.015(3) 0.023(4)
F51 0.391(12) 0.216(9) 0.170(7) 0.058(6) 0.153(8) -0.019(9)
C117 0.087(6) 0.037(5) 0.089(6) 0.010(4) -0.022(6) -0.009(5)
C118 0.165(10) 0.047(5) 0.079(6) 0.004(5) 0.004(6) 0.029(6)
C119 0.059(6) 0.083(6) 0.094(6) 0.025(4) 0.018(6) 0.020(5)
C120 0.091(7) 0.070(7) 0.140(8) -0.003(5) 0.012(8) -0.037(6)
C121 0.216(13) 0.041(6) 0.127(8) -0.032(6) 0.058(9) 0.003(7)
C122 0.063(6) 0.058(6) 0.097(6) 0.007(4) 0.019(6) 0.025(5)
F106 0.054(3) 0.141(5) 0.151(5) 0.091(4) 0.007(3) 0.017(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C15 2.237(7) . ?
Ga1 C12 2.238(7) . ?
Ga1 C11 2.251(7) . ?
Ga1 C14 2.271(7) . ?
Ga1 C13 2.278(7) . ?
Ga1 Co1 2.3168(16) . ?
Ga2 C22 2.207(7) . ?
Ga2 C21 2.223(6) . ?
Ga2 C25 2.226(6) . ?
Ga2 C23 2.229(7) . ?
Ga2 C24 2.249(7) . ?
Ga2 Co1 2.2798(13) . ?
Ga3 C35 2.236(7) . ?
Ga3 C31 2.236(7) . ?
Ga3 C32 2.258(6) . ?
Ga3 C33 2.260(6) . ?
Ga3 C34 2.279(7) . ?
Ga3 Co1 2.2935(13) . ?
Co1 C3 2.071(6) . ?
Co1 C4 2.072(6) . ?
Co1 C2 2.080(7) . ?
Co1 C1 2.082(7) . ?
Co1 C5 2.094(6) . ?
C1 C2 1.389(9) . ?
C1 C5 1.419(9) . ?
C1 C6 1.517(8) . ?
C2 C3 1.394(8) . ?
C2 C7 1.506(9) . ?
C3 C4 1.439(8) . ?
C3 C8 1.507(7) . ?
C4 C5 1.418(8) . ?
C4 C9 1.494(8) . ?
C5 C10 1.505(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.411(10) . ?
C11 C15 1.416(9) . ?
C11 C16 1.545(10) . ?
C12 C13 1.441(9) . ?
C12 C17 1.498(9) . ?
C13 C14 1.397(9) . ?
C13 C18 1.505(10) . ?
C14 C15 1.406(10) . ?
C14 C19 1.490(9) . ?
C15 C20 1.509(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.398(9) . ?
C21 C22 1.410(8) . ?
C21 C26 1.466(8) . ?
C22 C23 1.426(9) . ?
C22 C27 1.476(9) . ?
C23 C24 1.432(9) . ?
C23 C28 1.505(9) . ?
C24 C25 1.427(9) . ?
C24 C29 1.526(9) . ?
C25 C30 1.543(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.412(9) . ?
C31 C32 1.456(9) . ?
C31 C36 1.494(8) . ?
C32 C33 1.420(9) . ?
C32 C37 1.488(9) . ?
C33 C34 1.402(9) . ?
C33 C38 1.550(8) . ?
C34 C35 1.437(9) . ?
C34 C39 1.466(9) . ?
C35 C40 1.493(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F1 C47 1.327(8) . ?
F2 C47 1.335(7) . ?
F3 C47 1.336(8) . ?
F4 C48 1.210(9) . ?
F5 C48 1.346(9) . ?
F6 C48 1.306(9) . ?
F7 C55 1.327(8) . ?
F8 C55 1.281(8) . ?
F9 C55 1.328(9) . ?
F10 C56 1.297(7) . ?
F11 C56 1.328(8) . ?
F12 C56 1.330(8) . ?
F13 C63 1.327(7) . ?
F14 C63 1.331(7) . ?
F15 C63 1.339(8) . ?
F16 C64 1.322(7) . ?
F17 C64 1.320(7) . ?
F18 C64 1.348(8) . ?
F19 C71 1.310(10) . ?
F20 C71 1.296(9) . ?
F21 C71 1.285(10) . ?
F22 C72 1.342(8) . ?
F23 C72 1.352(8) . ?
F24 C72 1.299(8) . ?
C41 C42 1.396(8) . ?
C41 C46 1.400(8) . ?
C41 B1 1.612(9) . ?
C42 C43 1.375(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.379(8) . ?
C43 C47 1.482(9) . ?
C44 C45 1.353(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.370(8) . ?
C45 C48 1.447(9) . ?
C46 H46A 0.9500 . ?
C49 C50 1.386(7) . ?
C49 C54 1.390(8) . ?
C49 B1 1.630(9) . ?
C50 C51 1.388(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.389(8) . ?
C51 C55 1.488(8) . ?
C52 C53 1.373(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(8) . ?
C53 C56 1.484(9) . ?
C54 H54A 0.9500 . ?
C57 C62 1.385(7) . ?
C57 C58 1.407(8) . ?
C57 B1 1.670(9) . ?
C58 C59 1.414(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.368(8) . ?
C59 C63 1.494(9) . ?
C60 C61 1.416(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.394(8) . ?
C61 C64 1.477(8) . ?
C62 H62A 0.9500 . ?
C65 C66 1.363(8) . ?
C65 C70 1.395(8) . ?
C65 B1 1.656(10) . ?
C66 C67 1.428(9) . ?
C66 H66A 0.9500 . ?
C67 C68 1.370(9) . ?
C67 C71 1.507(10) . ?
C68 C69 1.372(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.361(9) . ?
C69 C72 1.492(9) . ?
C70 H70A 0.9500 . ?
F25 C79 1.338(7) . ?
F26 C79 1.346(7) . ?
F27 C79 1.329(7) . ?
F28 C80 1.334(8) . ?
F29 C80 1.345(8) . ?
F30 C80 1.333(7) . ?
F31 C87 1.326(8) . ?
F32 C87 1.321(8) . ?
F33 C87 1.306(7) . ?
F34 C88 1.335(9) . ?
F35 C88 1.336(8) . ?
F36 C88 1.319(8) . ?
F37 C95 1.304(9) . ?
F38 C95 1.269(10) . ?
F39 C95 1.309(10) . ?
F40 C96 1.317(9) . ?
F41 C96 1.332(9) . ?
F42 C96 1.328(10) . ?
F43 C103 1.370(9) . ?
F44 C103 1.285(9) . ?
F45 C103 1.338(8) . ?
F46 C104 1.280(8) . ?
F47 C104 1.318(8) . ?
F48 C104 1.275(7) . ?
C73 C74 1.414(8) . ?
C73 C78 1.425(8) . ?
C73 B2 1.618(9) . ?
C74 C75 1.386(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.378(8) . ?
C75 C79 1.495(9) . ?
C76 C77 1.371(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.368(8) . ?
C77 C80 1.508(9) . ?
C78 H78A 0.9500 . ?
C81 C82 1.394(8) . ?
C81 C86 1.400(7) . ?
C81 B2 1.656(9) . ?
C82 C83 1.394(8) . ?
C82 H82A 0.9500 . ?
C83 C84 1.383(7) . ?
C83 C87 1.473(9) . ?
C84 C85 1.340(8) . ?
C84 H84A 0.9500 . ?
C85 C86 1.400(8) . ?
C85 C88 1.499(8) . ?
C86 H86A 0.9500 . ?
C89 C90 1.384(8) . ?
C89 C94 1.416(8) . ?
C89 B2 1.629(10) . ?
C90 C91 1.384(10) . ?
C90 H90A 0.9500 . ?
C91 C92 1.355(9) . ?
C91 C95 1.511(11) . ?
C92 C93 1.394(9) . ?
C92 H92A 0.9500 . ?
C93 C94 1.373(9) . ?
C93 C96 1.491(10) . ?
C94 H94A 0.9500 . ?
C97 C102 1.364(8) . ?
C97 C98 1.380(7) . ?
C97 B2 1.650(9) . ?
C98 C99 1.382(8) . ?
C98 H98A 0.9500 . ?
C99 C100 1.369(9) . ?
C99 C103 1.492(9) . ?
C100 C101 1.398(8) . ?
C100 H10D 0.9500 . ?
C101 C102 1.393(7) . ?
C101 C104 1.480(9) . ?
C102 H10E 0.9500 . ?
C105 F106 1.317(6) . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 C107 1.3900 . ?
C106 H10F 0.9500 . ?
C107 C108 1.3900 . ?
C107 H10G 0.9500 . ?
C108 C109 1.3900 . ?
C108 H10H 0.9500 . ?
C109 C110 1.3900 . ?
C109 H10I 0.9500 . ?
C110 H11A 0.9500 . ?
F50 C111 1.293(6) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H11B 0.9500 . ?
C113 C114 1.3900 . ?
C113 H11C 0.9500 . ?
C114 C115 1.3900 . ?
C114 H11D 0.9500 . ?
C115 C116 1.3900 . ?
C115 H11E 0.9500 . ?
C116 H11F 0.9500 . ?
F51 C119 1.303(7) . ?
C117 C118 1.3900 . ?
C117 C122 1.3900 . ?
C117 H11H 0.9500 . ?
C118 C119 1.3900 . ?
C118 H11G 0.9500 . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C120 H12A 0.9500 . ?
C121 C122 1.3900 . ?
C121 H12B 0.9500 . ?
C122 H12C 0.9500 . ?

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
C15 Ga1 C12 61.2(2) . . ?
C15 Ga1 C11 36.8(2) . . ?
C12 Ga1 C11 36.6(2) . . ?
C15 Ga1 C14 36.3(3) . . ?
C12 Ga1 C14 61.7(2) . . ?
C11 Ga1 C14 61.3(3) . . ?
C15 Ga1 C13 59.9(3) . . ?
C12 Ga1 C13 37.2(2) . . ?
C11 Ga1 C13 60.7(3) . . ?
C14 Ga1 C13 35.8(2) . . ?
C15 Ga1 Co1 152.57(17) . . ?
C12 Ga1 Co1 145.56(18) . . ?
C11 Ga1 Co1 153.90(18) . . ?
C14 Ga1 Co1 143.78(19) . . ?
C13 Ga1 Co1 141.25(18) . . ?
C22 Ga2 C21 37.1(2) . . ?
C22 Ga2 C25 61.6(2) . . ?
C21 Ga2 C25 36.6(2) . . ?
C22 Ga2 C23 37.5(2) . . ?
C21 Ga2 C23 62.0(2) . . ?
C25 Ga2 C23 61.6(3) . . ?
C22 Ga2 C24 62.6(2) . . ?
C21 Ga2 C24 62.2(3) . . ?
C25 Ga2 C24 37.2(2) . . ?
C23 Ga2 C24 37.3(2) . . ?
C22 Ga2 Co1 149.96(16) . . ?
C21 Ga2 Co1 149.73(18) . . ?
C25 Ga2 Co1 146.1(2) . . ?
C23 Ga2 Co1 146.36(17) . . ?
C24 Ga2 Co1 143.42(19) . . ?
C35 Ga3 C31 36.8(2) . . ?
C35 Ga3 C32 61.8(2) . . ?
C31 Ga3 C32 37.8(2) . . ?
C35 Ga3 C33 61.0(2) . . ?
C31 Ga3 C33 61.8(2) . . ?
C32 Ga3 C33 36.6(2) . . ?
C35 Ga3 C34 37.1(2) . . ?
C31 Ga3 C34 61.9(2) . . ?
C32 Ga3 C34 61.2(2) . . ?
C33 Ga3 C34 36.0(2) . . ?
C35 Ga3 Co1 154.08(16) . . ?
C31 Ga3 Co1 151.53(17) . . ?
C32 Ga3 Co1 143.07(19) . . ?
C33 Ga3 Co1 140.62(18) . . ?
C34 Ga3 Co1 146.03(17) . . ?
C3 Co1 C4 40.6(2) . . ?
C3 Co1 C2 39.3(2) . . ?
C4 Co1 C2 67.2(3) . . ?
C3 Co1 C1 66.2(3) . . ?
C4 Co1 C1 67.3(3) . . ?
C2 Co1 C1 39.0(2) . . ?
C3 Co1 C5 66.5(2) . . ?
C4 Co1 C5 39.8(2) . . ?
C2 Co1 C5 65.9(3) . . ?
C1 Co1 C5 39.7(3) . . ?
C3 Co1 Ga2 91.32(18) . . ?
C4 Co1 Ga2 95.27(18) . . ?
C2 Co1 Ga2 122.2(2) . . ?
C1 Co1 Ga2 157.47(19) . . ?
C5 Co1 Ga2 131.41(19) . . ?
C3 Co1 Ga3 148.32(18) . . ?
C4 Co1 Ga3 107.68(18) . . ?
C2 Co1 Ga3 145.9(2) . . ?
C1 Co1 Ga3 107.0(2) . . ?
C5 Co1 Ga3 88.43(18) . . ?
Ga2 Co1 Ga3 91.48(5) . . ?
C3 Co1 Ga1 118.24(18) . . ?
C4 Co1 Ga1 157.36(19) . . ?
C2 Co1 Ga1 90.63(18) . . ?
C1 Co1 Ga1 98.6(2) . . ?
C5 Co1 Ga1 135.57(19) . . ?
Ga2 Co1 Ga1 92.97(5) . . ?
Ga3 Co1 Ga1 93.11(5) . . ?
C2 C1 C5 108.0(6) . . ?
C2 C1 C6 125.6(7) . . ?
C5 C1 C6 126.2(7) . . ?
C2 C1 Co1 70.4(4) . . ?
C5 C1 Co1 70.6(4) . . ?
C6 C1 Co1 127.9(5) . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 C7 126.6(7) . . ?
C3 C2 C7 123.3(6) . . ?
C1 C2 Co1 70.6(4) . . ?
C3 C2 Co1 70.0(4) . . ?
C7 C2 Co1 134.6(5) . . ?
C2 C3 C4 108.3(6) . . ?
C2 C3 C8 125.5(6) . . ?
C4 C3 C8 125.5(6) . . ?
C2 C3 Co1 70.7(4) . . ?
C4 C3 Co1 69.7(3) . . ?
C8 C3 Co1 132.6(5) . . ?
C5 C4 C3 106.1(6) . . ?
C5 C4 C9 124.7(6) . . ?
C3 C4 C9 128.4(6) . . ?
C5 C4 Co1 70.9(3) . . ?
C3 C4 Co1 69.7(3) . . ?
C9 C4 Co1 131.9(5) . . ?
C4 C5 C1 108.5(6) . . ?
C4 C5 C10 123.4(6) . . ?
C1 C5 C10 126.7(6) . . ?
C4 C5 Co1 69.2(3) . . ?
C1 C5 Co1 69.7(4) . . ?
C10 C5 Co1 137.8(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.6(7) . . ?
C12 C11 C16 127.5(8) . . ?
C15 C11 C16 124.7(8) . . ?
C12 C11 Ga1 71.2(4) . . ?
C15 C11 Ga1 71.1(4) . . ?
C16 C11 Ga1 127.4(5) . . ?
C11 C12 C13 106.7(6) . . ?
C11 C12 C17 126.3(8) . . ?
C13 C12 C17 126.0(8) . . ?
C11 C12 Ga1 72.2(4) . . ?
C13 C12 Ga1 72.9(4) . . ?
C17 C12 Ga1 128.9(5) . . ?
C14 C13 C12 109.1(7) . . ?
C14 C13 C18 126.3(7) . . ?
C12 C13 C18 123.7(8) . . ?
C14 C13 Ga1 71.8(4) . . ?
C12 C13 Ga1 69.9(4) . . ?
C18 C13 Ga1 132.8(5) . . ?
C13 C14 C15 107.0(6) . . ?
C13 C14 C19 126.8(8) . . ?
C15 C14 C19 125.6(8) . . ?
C13 C14 Ga1 72.4(4) . . ?
C15 C14 Ga1 70.5(4) . . ?
C19 C14 Ga1 129.1(5) . . ?
C14 C15 C11 109.5(6) . . ?
C14 C15 C20 127.0(8) . . ?
C11 C15 C20 122.2(8) . . ?
C14 C15 Ga1 73.1(4) . . ?
C11 C15 Ga1 72.2(4) . . ?
C20 C15 Ga1 131.6(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.0(6) . . ?
C25 C21 C26 127.2(7) . . ?
C22 C21 C26 124.7(7) . . ?
C25 C21 Ga2 71.8(4) . . ?
C22 C21 Ga2 70.8(4) . . ?
C26 C21 Ga2 126.5(5) . . ?
C21 C22 C23 108.0(6) . . ?
C21 C22 C27 124.2(7) . . ?
C23 C22 C27 127.6(7) . . ?
C21 C22 Ga2 72.1(4) . . ?
C23 C22 Ga2 72.1(4) . . ?
C27 C22 Ga2 125.8(4) . . ?
C22 C23 C24 108.3(6) . . ?
C22 C23 C28 128.0(7) . . ?
C24 C23 C28 123.5(7) . . ?
C22 C23 Ga2 70.4(4) . . ?
C24 C23 Ga2 72.1(4) . . ?
C28 C23 Ga2 127.0(5) . . ?
C25 C24 C23 105.9(6) . . ?
C25 C24 C29 128.3(7) . . ?
C23 C24 C29 125.2(7) . . ?
C25 C24 Ga2 70.5(4) . . ?
C23 C24 Ga2 70.6(4) . . ?
C29 C24 Ga2 130.6(5) . . ?
C21 C25 C24 109.8(6) . . ?
C21 C25 C30 125.2(7) . . ?
C24 C25 C30 124.6(7) . . ?
C21 C25 Ga2 71.6(4) . . ?
C24 C25 Ga2 72.3(4) . . ?
C30 C25 Ga2 128.7(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 107.1(6) . . ?
C35 C31 C36 125.3(7) . . ?
C32 C31 C36 127.1(6) . . ?
C35 C31 Ga3 71.6(4) . . ?
C32 C31 Ga3 71.9(4) . . ?
C36 C31 Ga3 128.3(4) . . ?
C33 C32 C31 106.9(6) . . ?
C33 C32 C37 126.5(7) . . ?
C31 C32 C37 126.6(7) . . ?
C33 C32 Ga3 71.8(4) . . ?
C31 C32 Ga3 70.3(4) . . ?
C37 C32 Ga3 123.5(5) . . ?
C34 C33 C32 109.9(6) . . ?
C34 C33 C38 127.1(7) . . ?
C32 C33 C38 121.6(6) . . ?
C34 C33 Ga3 72.8(4) . . ?
C32 C33 Ga3 71.6(4) . . ?
C38 C33 Ga3 132.7(5) . . ?
C33 C34 C35 107.0(6) . . ?
C33 C34 C39 128.5(7) . . ?
C35 C34 C39 124.5(7) . . ?
C33 C34 Ga3 71.3(4) . . ?
C35 C34 Ga3 69.8(4) . . ?
C39 C34 Ga3 124.5(5) . . ?
C31 C35 C34 109.1(6) . . ?
C31 C35 C40 125.3(6) . . ?
C34 C35 C40 124.3(6) . . ?
C31 C35 Ga3 71.6(4) . . ?
C34 C35 Ga3 73.1(4) . . ?
C40 C35 Ga3 132.1(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 113.3(6) . . ?
C42 C41 B1 122.2(6) . . ?
C46 C41 B1 124.3(6) . . ?
C43 C42 C41 122.5(6) . . ?
C43 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 C47 117.8(6) . . ?
C44 C43 C47 120.9(6) . . ?
C45 C44 C43 118.2(6) . . ?
C45 C44 H44A 120.9 . . ?
C43 C44 H44A 120.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 C48 120.4(7) . . ?
C46 C45 C48 119.3(7) . . ?
C45 C46 C41 124.4(6) . . ?
C45 C46 H46A 117.8 . . ?
C41 C46 H46A 117.8 . . ?
F1 C47 F2 104.0(6) . . ?
F1 C47 F3 105.8(7) . . ?
F2 C47 F3 104.5(6) . . ?
F1 C47 C43 112.8(6) . . ?
F2 C47 C43 114.6(6) . . ?
F3 C47 C43 114.1(6) . . ?
F4 C48 F6 109.4(8) . . ?
F4 C48 F5 99.6(9) . . ?
F6 C48 F5 94.7(7) . . ?
F4 C48 C45 120.9(7) . . ?
F6 C48 C45 114.8(8) . . ?
F5 C48 C45 113.4(7) . . ?
C50 C49 C54 115.9(5) . . ?
C50 C49 B1 121.5(5) . . ?
C54 C49 B1 122.0(5) . . ?
C49 C50 C51 123.2(6) . . ?
C49 C50 H50A 118.4 . . ?
C51 C50 H50A 118.4 . . ?
C50 C51 C52 118.7(6) . . ?
C50 C51 C55 121.6(6) . . ?
C52 C51 C55 119.7(6) . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 C56 119.5(6) . . ?
C54 C53 C56 120.2(6) . . ?
C53 C54 C49 122.2(6) . . ?
C53 C54 H54A 118.9 . . ?
C49 C54 H54A 118.9 . . ?
F8 C55 F7 107.3(7) . . ?
F8 C55 F9 104.9(7) . . ?
F7 C55 F9 103.6(6) . . ?
F8 C55 C51 115.3(6) . . ?
F7 C55 C51 113.6(6) . . ?
F9 C55 C51 111.2(6) . . ?
F10 C56 F11 107.9(6) . . ?
F10 C56 F12 105.0(6) . . ?
F11 C56 F12 102.1(6) . . ?
F10 C56 C53 114.9(6) . . ?
F11 C56 C53 112.6(6) . . ?
F12 C56 C53 113.2(6) . . ?
C62 C57 C58 117.4(6) . . ?
C62 C57 B1 118.9(6) . . ?
C58 C57 B1 123.5(5) . . ?
C57 C58 C59 120.1(6) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C60 C59 C58 121.7(6) . . ?
C60 C59 C63 119.2(6) . . ?
C58 C59 C63 119.1(6) . . ?
C59 C60 C61 118.6(6) . . ?
C59 C60 H60A 120.7 . . ?
C61 C60 H60A 120.7 . . ?
C62 C61 C60 119.3(6) . . ?
C62 C61 C64 120.3(6) . . ?
C60 C61 C64 120.4(6) . . ?
C57 C62 C61 122.8(6) . . ?
C57 C62 H62A 118.6 . . ?
C61 C62 H62A 118.6 . . ?
F13 C63 F14 105.7(6) . . ?
F13 C63 F15 105.5(6) . . ?
F14 C63 F15 107.4(6) . . ?
F13 C63 C59 112.3(6) . . ?
F14 C63 C59 112.4(6) . . ?
F15 C63 C59 113.0(6) . . ?
F17 C64 F16 106.3(6) . . ?
F17 C64 F18 104.7(6) . . ?
F16 C64 F18 106.8(6) . . ?
F17 C64 C61 113.6(6) . . ?
F16 C64 C61 113.6(6) . . ?
F18 C64 C61 111.2(6) . . ?
C66 C65 C70 116.1(7) . . ?
C66 C65 B1 120.9(6) . . ?
C70 C65 B1 122.7(6) . . ?
C65 C66 C67 121.7(7) . . ?
C65 C66 H66A 119.2 . . ?
C67 C66 H66A 119.2 . . ?
C68 C67 C66 119.7(6) . . ?
C68 C67 C71 121.7(7) . . ?
C66 C67 C71 118.5(7) . . ?
C67 C68 C69 118.8(7) . . ?
C67 C68 H68A 120.6 . . ?
C69 C68 H68A 120.6 . . ?
C70 C69 C68 120.7(7) . . ?
C70 C69 C72 121.9(7) . . ?
C68 C69 C72 117.3(7) . . ?
C69 C70 C65 123.1(7) . . ?
C69 C70 H70A 118.5 . . ?
C65 C70 H70A 118.5 . . ?
F21 C71 F20 108.6(8) . . ?
F21 C71 F19 105.3(8) . . ?
F20 C71 F19 105.7(8) . . ?
F21 C71 C67 112.4(8) . . ?
F20 C71 C67 112.1(7) . . ?
F19 C71 C67 112.3(8) . . ?
F24 C72 F22 107.8(7) . . ?
F24 C72 F23 105.4(7) . . ?
F22 C72 F23 104.6(6) . . ?
F24 C72 C69 114.7(7) . . ?
F22 C72 C69 111.7(6) . . ?
F23 C72 C69 112.0(6) . . ?
C41 B1 C49 113.6(6) . . ?
C41 B1 C65 113.0(6) . . ?
C49 B1 C65 102.9(5) . . ?
C41 B1 C57 103.6(5) . . ?
C49 B1 C57 113.5(5) . . ?
C65 B1 C57 110.4(5) . . ?
C74 C73 C78 113.4(6) . . ?
C74 C73 B2 125.2(6) . . ?
C78 C73 B2 121.1(6) . . ?
C75 C74 C73 122.2(6) . . ?
C75 C74 H74A 118.9 . . ?
C73 C74 H74A 118.9 . . ?
C76 C75 C74 122.0(6) . . ?
C76 C75 C79 119.0(6) . . ?
C74 C75 C79 119.0(6) . . ?
C77 C76 C75 117.6(6) . . ?
C77 C76 H76A 121.2 . . ?
C75 C76 H76A 121.2 . . ?
C78 C77 C76 121.3(6) . . ?
C78 C77 C80 117.1(6) . . ?
C76 C77 C80 121.6(6) . . ?
C77 C78 C73 123.5(6) . . ?
C77 C78 H78A 118.2 . . ?
C73 C78 H78A 118.2 . . ?
F27 C79 F25 105.7(6) . . ?
F27 C79 F26 105.7(6) . . ?
F25 C79 F26 105.7(5) . . ?
F27 C79 C75 113.7(5) . . ?
F25 C79 C75 113.2(6) . . ?
F26 C79 C75 112.2(6) . . ?
F30 C80 F28 106.5(6) . . ?
F30 C80 F29 105.8(6) . . ?
F28 C80 F29 107.0(6) . . ?
F30 C80 C77 112.4(6) . . ?
F28 C80 C77 112.4(6) . . ?
F29 C80 C77 112.2(6) . . ?
C82 C81 C86 115.7(5) . . ?
C82 C81 B2 120.4(5) . . ?
C86 C81 B2 123.3(5) . . ?
C83 C82 C81 123.6(6) . . ?
C83 C82 H82A 118.2 . . ?
C81 C82 H82A 118.2 . . ?
C84 C83 C82 118.0(6) . . ?
C84 C83 C87 122.0(6) . . ?
C82 C83 C87 120.0(6) . . ?
C85 C84 C83 120.5(6) . . ?
C85 C84 H84A 119.8 . . ?
C83 C84 H84A 119.8 . . ?
C84 C85 C86 121.6(6) . . ?
C84 C85 C88 120.3(6) . . ?
C86 C85 C88 118.1(6) . . ?
C81 C86 C85 120.5(6) . . ?
C81 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
F33 C87 F32 106.6(6) . . ?
F33 C87 F31 105.9(6) . . ?
F32 C87 F31 104.1(6) . . ?
F33 C87 C83 113.7(6) . . ?
F32 C87 C83 113.4(6) . . ?
F31 C87 C83 112.3(6) . . ?
F36 C88 F34 107.2(7) . . ?
F36 C88 F35 106.4(6) . . ?
F34 C88 F35 105.5(6) . . ?
F36 C88 C85 113.5(6) . . ?
F34 C88 C85 111.5(7) . . ?
F35 C88 C85 112.1(7) . . ?
C90 C89 C94 114.8(6) . . ?
C90 C89 B2 122.6(6) . . ?
C94 C89 B2 122.4(6) . . ?
C91 C90 C89 123.0(7) . . ?
C91 C90 H90A 118.5 . . ?
C89 C90 H90A 118.5 . . ?
C92 C91 C90 120.9(7) . . ?
C92 C91 C95 120.6(8) . . ?
C90 C91 C95 118.4(7) . . ?
C91 C92 C93 118.4(7) . . ?
C91 C92 H92A 120.8 . . ?
C93 C92 H92A 120.8 . . ?
C94 C93 C92 120.5(7) . . ?
C94 C93 C96 119.5(7) . . ?
C92 C93 C96 120.0(8) . . ?
C93 C94 C89 122.3(7) . . ?
C93 C94 H94A 118.9 . . ?
C89 C94 H94A 118.9 . . ?
F38 C95 F37 106.3(9) . . ?
F38 C95 F39 108.9(9) . . ?
F37 C95 F39 103.1(8) . . ?
F38 C95 C91 114.3(8) . . ?
F37 C95 C91 113.3(8) . . ?
F39 C95 C91 110.2(8) . . ?
F40 C96 F42 106.3(8) . . ?
F40 C96 F41 106.2(7) . . ?
F42 C96 F41 106.0(8) . . ?
F40 C96 C93 112.9(7) . . ?
F42 C96 C93 112.0(7) . . ?
F41 C96 C93 112.9(7) . . ?
C102 C97 C98 114.3(6) . . ?
C102 C97 B2 125.3(5) . . ?
C98 C97 B2 120.3(6) . . ?
C97 C98 C99 123.1(7) . . ?
C97 C98 H98A 118.5 . . ?
C99 C98 H98A 118.5 . . ?
C100 C99 C98 121.6(6) . . ?
C100 C99 C103 118.5(6) . . ?
C98 C99 C103 119.9(7) . . ?
C99 C100 C101 117.1(6) . . ?
C99 C100 H10D 121.5 . . ?
C101 C100 H10D 121.5 . . ?
C102 C101 C100 119.0(6) . . ?
C102 C101 C104 121.2(6) . . ?
C100 C101 C104 119.8(6) . . ?
C97 C102 C101 124.9(6) . . ?
C97 C102 H10E 117.6 . . ?
C101 C102 H10E 117.6 . . ?
F44 C103 F45 106.9(7) . . ?
F44 C103 F43 107.1(7) . . ?
F45 C103 F43 104.1(6) . . ?
F44 C103 C99 113.8(7) . . ?
F45 C103 C99 113.6(7) . . ?
F43 C103 C99 110.7(6) . . ?
F48 C104 F46 109.4(7) . . ?
F48 C104 F47 102.3(7) . . ?
F46 C104 F47 100.6(6) . . ?
F48 C104 C101 117.7(6) . . ?
F46 C104 C101 112.4(6) . . ?
F47 C104 C101 112.8(7) . . ?
C73 B2 C89 111.8(6) . . ?
C73 B2 C97 104.4(5) . . ?
C89 B2 C97 111.1(5) . . ?
C73 B2 C81 114.5(5) . . ?
C89 B2 C81 103.2(5) . . ?
C97 B2 C81 112.2(5) . . ?
F106 C105 C106 118.3(6) . . ?
F106 C105 C110 121.7(6) . . ?
C106 C105 C110 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H10F 120.0 . . ?
C105 C106 H10F 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H10G 120.0 . . ?
C108 C107 H10G 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H10H 120.0 . . ?
C107 C108 H10H 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H10I 120.0 . . ?
C108 C109 H10I 120.0 . . ?
C109 C110 C105 120.0 . . ?
C109 C110 H11A 120.0 . . ?
C105 C110 H11A 120.0 . . ?
F50 C111 C112 115.2(6) . . ?
F50 C111 C116 124.7(6) . . ?
C112 C111 C116 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H11B 120.0 . . ?
C111 C112 H11B 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H11C 120.0 . . ?
C114 C113 H11C 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H11D 120.0 . . ?
C113 C114 H11D 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H11E 120.0 . . ?
C116 C115 H11E 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H11F 120.0 . . ?
C111 C116 H11F 120.0 . . ?
C118 C117 C122 120.0 . . ?
C118 C117 H11H 120.0 . . ?
C122 C117 H11H 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 H11G 120.0 . . ?
C119 C118 H11G 120.0 . . ?
F51 C119 C118 120.5(7) . . ?
F51 C119 C120 119.4(7) . . ?
C118 C119 C120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H12A 120.0 . . ?
C119 C120 H12A 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H12B 120.0 . . ?
C120 C121 H12B 120.0 . . ?
C121 C122 C117 120.0 . . ?
C121 C122 H12C 120.0 . . ?
C117 C122 H12C 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.071

#=================================================

data_4
_database_code_depnum_ccdc_archive 'CCDC 700906'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Cu Ga4, C32 H12 B F24'
_chemical_formula_sum            'C72 H72 B Cu F24 Ga4'
_chemical_formula_weight         1746.53

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   13.9758(3)
_cell_length_b                   18.9076(5)
_cell_length_c                   28.8651(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7627.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            74435
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.58
_reflns_number_total             8830
_reflns_number_gt                4235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         8830
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_restrained_S_all      0.816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.070812(18) 0.04073(14) Uani 1 2 d S . .
Ga1 Ga 0.16462(3) 0.171407(19) 0.118545(15) 0.05875(14) Uani 1 1 d . . .
Ga2 Ga 0.35797(3) 0.184074(19) 0.025776(14) 0.05587(13) Uani 1 1 d . . .
B1 B 0.7500 0.2500 0.31863(17) 0.0403(11) Uani 1 2 d S . .
C1 C 0.0331(3) 0.10182(18) 0.12971(12) 0.0544(9) Uani 1 1 d . . .
C2 C 0.1044(3) 0.08228(18) 0.16202(12) 0.0552(9) Uani 1 1 d . . .
C3 C 0.1214(3) 0.1406(2) 0.19139(12) 0.0629(10) Uani 1 1 d . . .
C4 C 0.0604(3) 0.1968(2) 0.17686(13) 0.0607(10) Uani 1 1 d . . .
C5 C 0.0064(2) 0.17292(18) 0.13913(13) 0.0551(9) Uani 1 1 d . . .
C6 C -0.0114(3) 0.0542(2) 0.09376(15) 0.0842(13) Uani 1 1 d . . .
H6A H -0.0667 0.0306 0.1069 0.126 Uiso 1 1 calc R . .
H6B H 0.0350 0.0191 0.0839 0.126 Uiso 1 1 calc R . .
H6C H -0.0312 0.0822 0.0673 0.126 Uiso 1 1 calc R . .
C7 C 0.1479(3) 0.0094(2) 0.16686(15) 0.0835(13) Uani 1 1 d . . .
H7A H 0.1089 -0.0189 0.1875 0.125 Uiso 1 1 calc R . .
H7B H 0.2120 0.0135 0.1795 0.125 Uiso 1 1 calc R . .
H7C H 0.1508 -0.0131 0.1367 0.125 Uiso 1 1 calc R . .
C8 C 0.1881(4) 0.1412(3) 0.23244(15) 0.0995(16) Uani 1 1 d . . .
H8A H 0.1538 0.1255 0.2598 0.149 Uiso 1 1 calc R . .
H8B H 0.2119 0.1888 0.2373 0.149 Uiso 1 1 calc R . .
H8C H 0.2414 0.1096 0.2266 0.149 Uiso 1 1 calc R . .
C9 C 0.0527(4) 0.2690(2) 0.19874(17) 0.0990(16) Uani 1 1 d . . .
H9A H 0.0036 0.2683 0.2225 0.149 Uiso 1 1 calc R . .
H9B H 0.0360 0.3035 0.1752 0.149 Uiso 1 1 calc R . .
H9C H 0.1136 0.2817 0.2126 0.149 Uiso 1 1 calc R . .
C10 C -0.0672(3) 0.2152(2) 0.11349(16) 0.0830(13) Uani 1 1 d . . .
H10A H -0.1294 0.2082 0.1277 0.124 Uiso 1 1 calc R . .
H10B H -0.0695 0.1999 0.0814 0.124 Uiso 1 1 calc R . .
H10C H -0.0505 0.2650 0.1148 0.124 Uiso 1 1 calc R . .
C11 C 0.3232(3) 0.08237(18) -0.01470(13) 0.0578(9) Uani 1 1 d . . .
C12 C 0.3684(3) 0.06227(16) 0.02684(12) 0.0542(9) Uani 1 1 d . . .
C13 C 0.4610(3) 0.09008(18) 0.02687(15) 0.0627(10) Uani 1 1 d . . .
C14 C 0.4729(3) 0.12818(18) -0.01504(16) 0.0659(11) Uani 1 1 d . . .
C15 C 0.3882(3) 0.12354(18) -0.04041(13) 0.0638(10) Uani 1 1 d . . .
C16 C 0.2228(3) 0.0626(3) -0.02944(18) 0.1098(18) Uani 1 1 d . . .
H16A H 0.2243 0.0180 -0.0461 0.165 Uiso 1 1 calc R . .
H16B H 0.1971 0.0992 -0.0495 0.165 Uiso 1 1 calc R . .
H16C H 0.1825 0.0579 -0.0022 0.165 Uiso 1 1 calc R . .
C17 C 0.3234(4) 0.0191(2) 0.06516(15) 0.0963(15) Uani 1 1 d . . .
H17A H 0.3349 -0.0307 0.0595 0.144 Uiso 1 1 calc R . .
H17B H 0.2551 0.0280 0.0659 0.144 Uiso 1 1 calc R . .
H17C H 0.3514 0.0325 0.0946 0.144 Uiso 1 1 calc R . .
C18 C 0.5354(3) 0.0769(2) 0.0634(2) 0.119(2) Uani 1 1 d . . .
H18A H 0.5710 0.0345 0.0557 0.179 Uiso 1 1 calc R . .
H18B H 0.5044 0.0709 0.0932 0.179 Uiso 1 1 calc R . .
H18C H 0.5788 0.1169 0.0648 0.179 Uiso 1 1 calc R . .
C19 C 0.5639(4) 0.1624(2) -0.0322(2) 0.142(3) Uani 1 1 d . . .
H19A H 0.6017 0.1278 -0.0490 0.214 Uiso 1 1 calc R . .
H19B H 0.6004 0.1799 -0.0060 0.214 Uiso 1 1 calc R . .
H19C H 0.5482 0.2014 -0.0526 0.214 Uiso 1 1 calc R . .
C20 C 0.3707(5) 0.1524(3) -0.08858(16) 0.123(2) Uani 1 1 d . . .
H20A H 0.3890 0.1173 -0.1114 0.185 Uiso 1 1 calc R . .
H20B H 0.4085 0.1949 -0.0931 0.185 Uiso 1 1 calc R . .
H20C H 0.3034 0.1636 -0.0922 0.185 Uiso 1 1 calc R . .
C21 C 0.7876(2) 0.18356(15) 0.28670(10) 0.0388(7) Uani 1 1 d . . .
C22 C 0.7439(2) 0.16584(16) 0.24491(11) 0.0421(7) Uani 1 1 d . . .
H22A H 0.6953 0.1953 0.2334 0.051 Uiso 1 1 calc R . .
C23 C 0.7695(2) 0.10625(16) 0.21962(11) 0.0444(8) Uani 1 1 d . A .
C24 C 0.8401(2) 0.06155(17) 0.23522(12) 0.0514(9) Uani 1 1 d . . .
H24A H 0.8581 0.0215 0.2180 0.062 Uiso 1 1 calc R . .
C25 C 0.8838(2) 0.07712(17) 0.27705(12) 0.0483(8) Uani 1 1 d . B .
C26 C 0.8576(2) 0.13646(16) 0.30196(11) 0.0445(8) Uani 1 1 d . . .
H26A H 0.8883 0.1455 0.3303 0.053 Uiso 1 1 calc R . .
C27 C 0.7189(3) 0.0901(2) 0.17523(14) 0.0607(10) Uani 1 1 d . . .
C28 C 0.9578(3) 0.0268(2) 0.29564(17) 0.0653(11) Uani 1 1 d . . .
C29 C 0.6629(2) 0.21547(15) 0.34968(10) 0.0400(7) Uani 1 1 d . . .
C30 C 0.6748(2) 0.18852(15) 0.39441(11) 0.0446(8) Uani 1 1 d . . .
H30A H 0.7355 0.1910 0.4083 0.053 Uiso 1 1 calc R . .
C31 C 0.5999(2) 0.15814(16) 0.41893(11) 0.0450(8) Uani 1 1 d . C .
C32 C 0.5114(3) 0.14963(17) 0.39864(11) 0.0509(9) Uani 1 1 d . . .
H32A H 0.4610 0.1282 0.4150 0.061 Uiso 1 1 calc R . .
C33 C 0.4983(2) 0.17305(17) 0.35396(12) 0.0512(8) Uani 1 1 d . . .
C34 C 0.5725(2) 0.20545(17) 0.33067(10) 0.0460(8) Uani 1 1 d . . .
H34A H 0.5613 0.2216 0.3003 0.055 Uiso 1 1 calc R . .
C35 C 0.6118(4) 0.1348(2) 0.46808(14) 0.0663(11) Uani 1 1 d . . .
C36 C 0.4052(3) 0.1604(3) 0.33030(15) 0.0773(12) Uani 1 1 d . . .
F10 F 0.3467(2) 0.1228(3) 0.35325(13) 0.210(2) Uani 1 1 d . . .
F11 F 0.36262(19) 0.21886(19) 0.31876(12) 0.1341(13) Uani 1 1 d . . .
F12 F 0.4136(2) 0.12816(15) 0.29013(11) 0.1181(10) Uani 1 1 d . . .
F1 F 0.6264(5) 0.1034(4) 0.1775(3) 0.086(3) Uani 0.672(17) 1 d P A 1
F2 F 0.7493(11) 0.1250(10) 0.1404(3) 0.153(6) Uani 0.672(17) 1 d P A 1
F3 F 0.7190(11) 0.0212(4) 0.1647(5) 0.113(4) Uani 0.672(17) 1 d P A 1
F4 F 1.0123(5) 0.0020(4) 0.2626(2) 0.089(3) Uani 0.744(15) 1 d P B 1
F5 F 1.0139(8) 0.0542(5) 0.3264(5) 0.128(5) Uani 0.744(15) 1 d P B 1
F6 F 0.9196(5) -0.0292(5) 0.3145(3) 0.113(3) Uani 0.744(15) 1 d P B 1
F7 F 0.6053(11) 0.0676(3) 0.4739(3) 0.128(5) Uani 0.703(18) 1 d P C 1
F8 F 0.6875(6) 0.1578(9) 0.48752(19) 0.107(4) Uani 0.703(18) 1 d P C 1
F9 F 0.5414(5) 0.1612(6) 0.4945(2) 0.093(3) Uani 0.703(18) 1 d P C 1
F100 F 0.7775(16) 0.0569(15) 0.1456(5) 0.096(7) Uani 0.328(17) 1 d P A 2
F200 F 0.641(2) 0.066(3) 0.1768(6) 0.210(15) Uani 0.328(17) 1 d P A 2
F300 F 0.7102(18) 0.1477(8) 0.1494(7) 0.106(9) Uani 0.328(17) 1 d P A 2
F400 F 1.0397(13) 0.041(4) 0.2813(17) 0.24(2) Uani 0.256(15) 1 d P B 2
F500 F 0.971(2) 0.036(2) 0.3385(9) 0.118(13) Uani 0.256(15) 1 d P B 2
F600 F 0.931(3) -0.0352(9) 0.294(2) 0.28(3) Uani 0.256(15) 1 d P B 2
F700 F 0.613(6) 0.1807(14) 0.4972(7) 0.26(2) Uani 0.297(18) 1 d P C 2
F800 F 0.7047(15) 0.105(2) 0.4734(11) 0.147(10) Uani 0.297(18) 1 d P C 2
F900 F 0.566(3) 0.082(2) 0.4792(8) 0.170(17) Uani 0.297(18) 1 d P C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0451(3) 0.0358(3) 0.0413(3) 0.000 0.000 0.0050(2)
Ga1 0.0646(3) 0.0519(2) 0.0598(3) 0.00911(19) 0.0186(2) -0.00070(19)
Ga2 0.0601(2) 0.0481(2) 0.0594(3) -0.00471(19) 0.0115(2) 0.01374(18)
B1 0.041(3) 0.049(3) 0.031(3) 0.000 0.000 0.007(2)
C1 0.066(2) 0.050(2) 0.046(2) 0.0031(17) 0.0022(19) -0.0146(18)
C2 0.069(2) 0.050(2) 0.047(2) 0.0111(17) 0.004(2) -0.0129(18)
C3 0.066(2) 0.080(3) 0.042(2) 0.006(2) 0.0031(19) -0.019(2)
C4 0.060(2) 0.069(2) 0.053(2) -0.014(2) 0.017(2) -0.0072(19)
C5 0.046(2) 0.056(2) 0.063(2) 0.0024(19) 0.0079(19) -0.0084(17)
C6 0.117(4) 0.063(3) 0.073(3) 0.001(2) -0.024(3) -0.015(2)
C7 0.102(3) 0.063(3) 0.085(3) 0.030(2) 0.002(3) 0.002(2)
C8 0.110(4) 0.126(4) 0.062(3) 0.008(3) -0.020(3) -0.035(3)
C9 0.117(4) 0.088(3) 0.091(3) -0.043(3) 0.012(3) 0.000(3)
C10 0.069(3) 0.078(3) 0.103(4) 0.011(3) -0.004(3) 0.006(2)
C11 0.066(2) 0.052(2) 0.055(2) -0.0021(18) -0.007(2) -0.0032(18)
C12 0.073(3) 0.0374(18) 0.052(2) -0.0010(16) 0.001(2) 0.0076(17)
C13 0.066(3) 0.046(2) 0.076(3) -0.022(2) -0.014(2) 0.0203(18)
C14 0.062(2) 0.042(2) 0.093(3) -0.021(2) 0.029(2) 0.0029(18)
C15 0.092(3) 0.048(2) 0.051(2) -0.0053(18) 0.014(2) 0.003(2)
C16 0.101(4) 0.107(4) 0.121(4) 0.019(3) -0.039(3) -0.034(3)
C17 0.142(4) 0.070(3) 0.078(3) 0.021(2) 0.009(3) 0.011(3)
C18 0.107(4) 0.092(3) 0.160(5) -0.038(3) -0.069(4) 0.048(3)
C19 0.085(3) 0.086(3) 0.256(8) -0.035(4) 0.088(4) -0.009(3)
C20 0.207(6) 0.107(4) 0.057(3) 0.014(3) 0.020(4) 0.013(4)
C21 0.0381(16) 0.0440(18) 0.0344(17) 0.0043(14) 0.0032(14) 0.0005(14)
C22 0.0417(17) 0.0460(18) 0.0388(18) 0.0017(15) -0.0020(15) 0.0042(15)
C23 0.047(2) 0.0479(19) 0.0383(19) -0.0006(15) 0.0011(16) -0.0018(15)
C24 0.055(2) 0.047(2) 0.051(2) -0.0049(17) 0.0057(18) 0.0051(16)
C25 0.052(2) 0.0456(19) 0.048(2) 0.0041(16) -0.0021(17) 0.0085(16)
C26 0.0448(19) 0.053(2) 0.0356(17) 0.0021(16) -0.0036(15) 0.0041(15)
C27 0.068(3) 0.059(3) 0.055(3) -0.008(2) -0.003(2) -0.003(2)
C28 0.070(3) 0.062(3) 0.064(3) 0.003(3) -0.009(3) 0.019(2)
C29 0.0476(19) 0.0410(17) 0.0314(17) -0.0037(14) 0.0019(15) 0.0098(14)
C30 0.0507(19) 0.0437(18) 0.0394(18) -0.0013(15) -0.0017(16) 0.0098(15)
C31 0.062(2) 0.0406(18) 0.0323(18) 0.0029(14) 0.0062(17) 0.0080(15)
C32 0.059(2) 0.050(2) 0.044(2) 0.0017(17) 0.0113(18) -0.0042(16)
C33 0.050(2) 0.061(2) 0.043(2) 0.0013(17) 0.0018(17) -0.0015(17)
C34 0.055(2) 0.054(2) 0.0285(18) 0.0053(15) -0.0001(16) 0.0001(16)
C35 0.088(3) 0.065(3) 0.046(3) 0.012(2) -0.002(3) 0.005(3)
C36 0.060(3) 0.115(4) 0.057(3) 0.018(3) 0.005(2) -0.014(3)
F10 0.102(2) 0.401(6) 0.126(3) 0.129(4) -0.045(2) -0.139(3)
F11 0.0785(19) 0.141(3) 0.183(3) -0.034(2) -0.061(2) 0.0317(18)
F12 0.110(2) 0.143(3) 0.101(2) -0.0343(19) -0.0340(19) -0.0190(18)
F1 0.066(4) 0.111(4) 0.081(4) -0.035(3) -0.032(3) 0.010(5)
F2 0.154(9) 0.255(16) 0.048(3) 0.016(8) -0.004(5) -0.133(10)
F3 0.141(8) 0.072(4) 0.125(6) -0.050(4) -0.064(6) 0.022(5)
F4 0.086(5) 0.106(4) 0.075(3) 0.003(2) 0.011(3) 0.059(4)
F5 0.115(7) 0.109(5) 0.161(11) -0.054(6) -0.084(7) 0.062(5)
F6 0.097(4) 0.112(6) 0.131(5) 0.079(5) 0.015(4) 0.028(4)
F7 0.247(13) 0.051(4) 0.085(4) 0.021(3) -0.031(6) 0.033(6)
F8 0.084(4) 0.191(10) 0.046(3) 0.036(5) -0.021(3) -0.032(5)
F9 0.109(5) 0.130(6) 0.040(3) 0.015(3) 0.027(3) 0.028(3)
F100 0.116(11) 0.116(13) 0.055(6) -0.040(7) -0.015(7) 0.038(11)
F200 0.20(2) 0.35(4) 0.077(8) -0.032(18) 0.019(14) -0.24(2)
F300 0.18(2) 0.079(7) 0.059(11) 0.003(6) -0.069(12) 0.016(11)
F400 0.035(9) 0.47(5) 0.22(3) 0.25(3) 0.034(15) 0.041(18)
F500 0.13(2) 0.15(2) 0.078(10) 0.035(12) -0.025(13) 0.089(19)
F600 0.32(4) 0.021(9) 0.52(6) -0.057(18) -0.31(5) 0.040(14)
F700 0.63(7) 0.096(14) 0.058(11) -0.018(9) -0.10(3) 0.13(3)
F800 0.119(14) 0.21(2) 0.111(15) 0.100(16) -0.015(10) 0.021(15)
F900 0.165(17) 0.27(4) 0.076(12) 0.11(2) -0.044(11) -0.15(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
Cu1 Ga2 2.3496(5) 2 ?
Cu1 Ga2 2.3496(5) . ?
Cu1 Ga1 2.3517(5) 2 ?
Cu1 Ga1 2.3517(5) . ?
Ga1 C2 2.263(3) . ?
Ga1 C3 2.264(3) . ?
Ga1 C4 2.277(3) . ?
Ga1 C1 2.284(3) . ?
Ga1 C5 2.290(3) . ?
Ga2 C14 2.255(3) . ?
Ga2 C15 2.267(4) . ?
Ga2 C13 2.287(3) . ?
Ga2 C11 2.302(3) . ?
Ga2 C12 2.308(3) . ?
B1 C21 1.644(4) 2_655 ?
B1 C21 1.644(4) . ?
B1 C29 1.647(4) 2_655 ?
B1 C29 1.647(4) . ?
C1 C2 1.414(5) . ?
C1 C5 1.421(5) . ?
C1 C6 1.508(5) . ?
C2 C3 1.411(5) . ?
C2 C7 1.513(5) . ?
C3 C4 1.424(5) . ?
C3 C8 1.508(5) . ?
C4 C5 1.400(5) . ?
C4 C9 1.509(5) . ?
C5 C10 1.499(5) . ?
C11 C15 1.407(5) . ?
C11 C12 1.408(5) . ?
C11 C16 1.514(5) . ?
C12 C13 1.396(5) . ?
C12 C17 1.511(5) . ?
C13 C14 1.418(5) . ?
C13 C18 1.501(6) . ?
C14 C15 1.395(5) . ?
C14 C19 1.511(6) . ?
C15 C20 1.514(6) . ?
C21 C22 1.393(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.375(4) . ?
C23 C27 1.495(5) . ?
C24 C25 1.385(4) . ?
C25 C26 1.382(4) . ?
C25 C28 1.504(5) . ?
C27 F200 1.173(17) . ?
C27 F2 1.275(9) . ?
C27 F1 1.318(8) . ?
C27 F300 1.326(16) . ?
C27 F3 1.337(7) . ?
C27 F100 1.340(11) . ?
C28 F600 1.23(2) . ?
C28 F400 1.247(18) . ?
C28 F500 1.26(3) . ?
C28 F5 1.293(10) . ?
C28 F6 1.306(8) . ?
C28 F4 1.309(6) . ?
C29 C34 1.391(4) . ?
C29 C30 1.398(4) . ?
C30 C31 1.389(4) . ?
C31 C32 1.378(4) . ?
C31 C35 1.495(5) . ?
C32 C33 1.376(4) . ?
C33 C34 1.379(4) . ?
C33 C36 1.489(5) . ?
C35 F700 1.209(18) . ?
C35 F900 1.225(18) . ?
C35 F8 1.273(7) . ?
C35 F7 1.285(8) . ?
C35 F9 1.342(7) . ?
C35 F800 1.43(2) . ?
C36 F10 1.269(5) . ?
C36 F11 1.299(5) . ?
C36 F12 1.315(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 Cu1 Ga2 112.82(3) 2 . ?
Ga2 Cu1 Ga1 108.348(14) 2 2 ?
Ga2 Cu1 Ga1 109.482(15) . 2 ?
Ga2 Cu1 Ga1 109.482(15) 2 . ?
Ga2 Cu1 Ga1 108.348(14) . . ?
Ga1 Cu1 Ga1 108.27(3) 2 . ?
C2 Ga1 C3 36.32(13) . . ?
C2 Ga1 C4 60.60(14) . . ?
C3 Ga1 C4 36.56(14) . . ?
C2 Ga1 C1 36.24(12) . . ?
C3 Ga1 C1 60.39(13) . . ?
C4 Ga1 C1 60.14(13) . . ?
C2 Ga1 C5 60.42(13) . . ?
C3 Ga1 C5 60.30(14) . . ?
C4 Ga1 C5 35.70(13) . . ?
C1 Ga1 C5 36.21(12) . . ?
C2 Ga1 Cu1 169.73(10) . . ?
C3 Ga1 Cu1 147.36(10) . . ?
C4 Ga1 Cu1 128.65(10) . . ?
C1 Ga1 Cu1 148.79(9) . . ?
C5 Ga1 Cu1 129.35(9) . . ?
C14 Ga2 C15 35.94(14) . . ?
C14 Ga2 C13 36.36(14) . . ?
C15 Ga2 C13 60.14(14) . . ?
C14 Ga2 C11 59.57(13) . . ?
C15 Ga2 C11 35.88(13) . . ?
C13 Ga2 C11 59.38(13) . . ?
C14 Ga2 C12 59.61(13) . . ?
C15 Ga2 C12 59.71(13) . . ?
C13 Ga2 C12 35.37(12) . . ?
C11 Ga2 C12 35.56(12) . . ?
C14 Ga2 Cu1 174.36(10) . . ?
C15 Ga2 Cu1 148.63(12) . . ?
C13 Ga2 Cu1 143.98(12) . . ?
C11 Ga2 Cu1 126.05(10) . . ?
C12 Ga2 Cu1 124.24(9) . . ?
C21 B1 C21 111.8(3) 2_655 . ?
C21 B1 C29 103.78(14) 2_655 2_655 ?
C21 B1 C29 111.84(14) . 2_655 ?
C21 B1 C29 111.84(14) 2_655 . ?
C21 B1 C29 103.78(14) . . ?
C29 B1 C29 114.1(4) 2_655 . ?
C2 C1 C5 107.8(3) . . ?
C2 C1 C6 126.0(3) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Ga1 71.11(19) . . ?
C5 C1 Ga1 72.15(18) . . ?
C6 C1 Ga1 125.4(3) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 C7 126.1(4) . . ?
C1 C2 C7 125.6(3) . . ?
C3 C2 Ga1 71.86(19) . . ?
C1 C2 Ga1 72.65(19) . . ?
C7 C2 Ga1 125.4(3) . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 C8 126.6(4) . . ?
C2 C3 Ga1 71.8(2) . . ?
C4 C3 Ga1 72.2(2) . . ?
C8 C3 Ga1 124.3(3) . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 C9 125.4(4) . . ?
C3 C4 C9 126.5(4) . . ?
C5 C4 Ga1 72.7(2) . . ?
C3 C4 Ga1 71.2(2) . . ?
C9 C4 Ga1 123.1(3) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 C10 125.6(3) . . ?
C1 C5 C10 126.2(3) . . ?
C4 C5 Ga1 71.63(19) . . ?
C1 C5 Ga1 71.64(19) . . ?
C10 C5 Ga1 122.8(3) . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C16 125.9(4) . . ?
C12 C11 C16 126.1(4) . . ?
C15 C11 Ga2 70.7(2) . . ?
C12 C11 Ga2 72.45(19) . . ?
C16 C11 Ga2 123.0(3) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 C17 126.1(4) . . ?
C11 C12 C17 125.6(4) . . ?
C13 C12 Ga2 71.51(18) . . ?
C11 C12 Ga2 71.99(18) . . ?
C17 C12 Ga2 121.5(2) . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 C18 125.4(4) . . ?
C14 C13 C18 127.0(4) . . ?
C12 C13 Ga2 73.12(19) . . ?
C14 C13 Ga2 70.57(19) . . ?
C18 C13 Ga2 125.0(3) . . ?
C15 C14 C13 108.4(3) . . ?
C15 C14 C19 124.7(5) . . ?
C13 C14 C19 126.6(5) . . ?
C15 C14 Ga2 72.5(2) . . ?
C13 C14 Ga2 73.1(2) . . ?
C19 C14 Ga2 124.8(3) . . ?
C14 C15 C11 107.8(3) . . ?
C14 C15 C20 126.6(4) . . ?
C11 C15 C20 125.4(4) . . ?
C14 C15 Ga2 71.6(2) . . ?
C11 C15 Ga2 73.4(2) . . ?
C20 C15 Ga2 124.2(3) . . ?
C22 C21 C26 115.3(3) . . ?
C22 C21 B1 122.0(3) . . ?
C26 C21 B1 122.3(3) . . ?
C23 C22 C21 122.5(3) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 C27 119.6(3) . . ?
C22 C23 C27 119.6(3) . . ?
C23 C24 C25 118.1(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 C28 120.6(3) . . ?
C24 C25 C28 118.7(3) . . ?
C25 C26 C21 122.7(3) . . ?
F200 C27 F2 122.4(14) . . ?
F200 C27 F1 34(3) . . ?
F2 C27 F1 105.4(9) . . ?
F200 C27 F300 105(2) . . ?
F2 C27 F300 33.0(9) . . ?
F1 C27 F300 77.3(11) . . ?
F200 C27 F3 69(2) . . ?
F2 C27 F3 108.9(7) . . ?
F1 C27 F3 101.4(6) . . ?
F300 C27 F3 132.3(9) . . ?
F200 C27 F100 114.3(15) . . ?
F2 C27 F100 62.3(8) . . ?
F1 C27 F100 136.0(8) . . ?
F300 C27 F100 94.6(10) . . ?
F3 C27 F100 53.1(8) . . ?
F200 C27 C23 118.8(9) . . ?
F2 C27 C23 114.3(5) . . ?
F1 C27 C23 112.5(5) . . ?
F300 C27 C23 110.9(9) . . ?
F3 C27 C23 113.2(4) . . ?
F100 C27 C23 110.7(6) . . ?
F600 C28 F400 118(2) . . ?
F600 C28 F500 103(2) . . ?
F400 C28 F500 99(2) . . ?
F600 C28 F5 126.8(16) . . ?
F400 C28 F5 65(3) . . ?
F500 C28 F5 35.3(16) . . ?
F600 C28 F6 29(3) . . ?
F400 C28 F6 134(2) . . ?
F500 C28 F6 76.3(18) . . ?
F5 C28 F6 106.6(7) . . ?
F600 C28 F4 78(3) . . ?
F400 C28 F4 46(3) . . ?
F500 C28 F4 133.0(12) . . ?
F5 C28 F4 107.0(6) . . ?
F6 C28 F4 104.6(5) . . ?
F600 C28 C25 112.0(12) . . ?
F400 C28 C25 112.1(14) . . ?
F500 C28 C25 111.0(11) . . ?
F5 C28 C25 114.2(5) . . ?
F6 C28 C25 112.4(4) . . ?
F4 C28 C25 111.5(4) . . ?
C34 C29 C30 115.0(3) . . ?
C34 C29 B1 120.7(3) . . ?
C30 C29 B1 124.0(3) . . ?
C31 C30 C29 122.1(3) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 C35 118.0(3) . . ?
C30 C31 C35 121.4(3) . . ?
C33 C32 C31 118.7(3) . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 C36 119.6(3) . . ?
C34 C33 C36 120.3(3) . . ?
C33 C34 C29 123.5(3) . . ?
F700 C35 F900 114(2) . . ?
F700 C35 F8 56(3) . . ?
F900 C35 F8 126.4(10) . . ?
F700 C35 F7 128.4(16) . . ?
F900 C35 F7 29(2) . . ?
F8 C35 F7 109.8(7) . . ?
F700 C35 F9 49(4) . . ?
F900 C35 F9 77(2) . . ?
F8 C35 F9 103.4(6) . . ?
F7 C35 F9 104.0(6) . . ?
F700 C35 F800 102(2) . . ?
F900 C35 F800 96.9(15) . . ?
F8 C35 F800 48.3(14) . . ?
F7 C35 F800 69.7(13) . . ?
F9 C35 F800 139.1(13) . . ?
F700 C35 C31 116.7(10) . . ?
F900 C35 C31 115.5(10) . . ?
F8 C35 C31 114.2(5) . . ?
F7 C35 C31 114.1(5) . . ?
F9 C35 C31 110.4(4) . . ?
F800 C35 C31 108.8(10) . . ?
F10 C36 F11 108.4(4) . . ?
F10 C36 F12 105.0(5) . . ?
F11 C36 F12 102.1(4) . . ?
F10 C36 C33 114.4(4) . . ?
F11 C36 C33 112.4(4) . . ?
F12 C36 C33 113.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.078

#=================================================

data_5
_database_code_depnum_ccdc_archive 'CCDC 700907'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Ag Ga4, C24 H20 B'
_chemical_formula_sum            'C64 H80 Ag B Ga4'
_chemical_formula_weight         1246.84

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   22.9395(12)
_cell_length_b                   11.5835(5)
_cell_length_c                   23.2679(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6182.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.690679
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            60907
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1755
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.59
_reflns_number_total             14244
_reflns_number_gt                5763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(6)
_refine_ls_number_reflns         14244
_refine_ls_number_parameters     619
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   0.631
_refine_ls_restrained_S_all      0.631
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C60 C 0.6227(3) 0.2801(3) 0.60132(18) 0.215(5) Uani 1 1 d G . .
H60A H 0.6110 0.2017 0.6043 0.258 Uiso 1 1 calc R . .
C61 C 0.6815(3) 0.3087(4) 0.60324(15) 0.169(4) Uani 1 1 d G . .
H61A H 0.7100 0.2498 0.6076 0.203 Uiso 1 1 calc R . .
C62 C 0.69863(15) 0.4235(5) 0.59884(15) 0.131(3) Uani 1 1 d G . .
H62A H 0.7388 0.4430 0.6002 0.158 Uiso 1 1 calc R . .
C63 C 0.6569(2) 0.5096(3) 0.59251(14) 0.0919(18) Uani 1 1 d G . .
H63A H 0.6687 0.5881 0.5895 0.110 Uiso 1 1 calc R . .
C58 C 0.59813(18) 0.4810(3) 0.59058(14) 0.0752(16) Uani 1 1 d G . .
C59 C 0.58100(19) 0.3663(4) 0.59499(18) 0.158(3) Uani 1 1 d G . .
H59A H 0.5408 0.3467 0.5937 0.189 Uiso 1 1 calc R . .
C43 C 0.6109(2) 0.8388(6) 0.6662(2) 0.0864(18) Uani 1 1 d . . .
H43A H 0.6305 0.8474 0.7019 0.104 Uiso 1 1 calc R . .
C41 C 0.56743(16) 0.7084(4) 0.59571(18) 0.0479(11) Uani 1 1 d . . .
C53 C 0.4933(2) 0.4827(4) 0.4890(3) 0.0775(15) Uani 1 1 d . . .
H53A H 0.4707 0.4415 0.5165 0.093 Uiso 1 1 calc R . .
C46 C 0.55584(18) 0.8086(4) 0.5654(2) 0.0680(13) Uani 1 1 d . . .
H46A H 0.5354 0.8015 0.5300 0.082 Uiso 1 1 calc R . .
C42 C 0.59387(19) 0.7289(4) 0.6478(2) 0.0674(14) Uani 1 1 d . . .
H42A H 0.6009 0.6651 0.6725 0.081 Uiso 1 1 calc R . .
C47 C 0.4864(3) 0.5622(4) 0.6147(2) 0.0751(15) Uani 1 1 d . . .
C57 C 0.56428(19) 0.6169(4) 0.4653(3) 0.0805(14) Uani 1 1 d . . .
H57A H 0.5932 0.6720 0.4754 0.097 Uiso 1 1 calc R . .
C45 C 0.5719(2) 0.9190(5) 0.5829(3) 0.0869(17) Uani 1 1 d . . .
H45A H 0.5633 0.9842 0.5596 0.104 Uiso 1 1 calc R . .
C48 C 0.4345(3) 0.6141(5) 0.5985(3) 0.110(2) Uani 1 1 d . . .
H48A H 0.4338 0.6569 0.5637 0.131 Uiso 1 1 calc R . .
C56 C 0.5555(3) 0.5931(6) 0.4080(3) 0.104(2) Uani 1 1 d . . .
H56A H 0.5771 0.6344 0.3799 0.125 Uiso 1 1 calc R . .
C52 C 0.53271(19) 0.5640(4) 0.5091(2) 0.0533(12) Uani 1 1 d . . .
C44 C 0.6000(2) 0.9317(5) 0.6338(3) 0.0880(18) Uani 1 1 d . . .
H44A H 0.6118 1.0062 0.6465 0.106 Uiso 1 1 calc R . .
C54 C 0.4848(3) 0.4579(5) 0.4316(4) 0.113(2) Uani 1 1 d . . .
H54A H 0.4563 0.4027 0.4205 0.135 Uiso 1 1 calc R . .
C55 C 0.5169(4) 0.5120(8) 0.3911(3) 0.124(3) Uani 1 1 d . . .
H55A H 0.5123 0.4934 0.3515 0.148 Uiso 1 1 calc R . .
B1 B 0.5452(2) 0.5795(4) 0.5774(2) 0.0590(14) Uani 1 1 d . . .
C49 C 0.3832(3) 0.6069(6) 0.6308(5) 0.150(4) Uani 1 1 d . . .
H49A H 0.3488 0.6457 0.6190 0.180 Uiso 1 1 calc R . .
C50 C 0.3841(6) 0.5431(11) 0.6793(5) 0.191(7) Uani 1 1 d . . .
H50A H 0.3488 0.5340 0.7001 0.229 Uiso 1 1 calc R . .
C205 C 0.4321(6) 0.4921(12) 0.6997(5) 0.209(7) Uani 1 1 d . . .
H20A H 0.4314 0.4509 0.7350 0.251 Uiso 1 1 calc R . .
C51 C 0.4844(3) 0.5011(5) 0.6670(3) 0.131(3) Uani 1 1 d . . .
H51A H 0.5189 0.4649 0.6808 0.157 Uiso 1 1 calc R . .
Ag1 Ag 0.358164(12) 0.20702(2) 0.362224(13) 0.04680(8) Uani 1 1 d . . .
Ga2 Ga 0.34828(2) 0.12388(4) 0.462200(19) 0.07072(16) Uani 1 1 d . . .
Ga3 Ga 0.27803(2) 0.11653(4) 0.30316(2) 0.06980(16) Uani 1 1 d . . .
Ga4 Ga 0.33506(2) 0.41795(4) 0.37245(2) 0.07335(16) Uani 1 1 d . . .
Ga1 Ga 0.45958(2) 0.16901(4) 0.32574(2) 0.07391(16) Uani 1 1 d . . .
C2 C 0.55756(18) 0.1658(4) 0.3242(2) 0.0612(12) Uani 1 1 d . . .
C7 C 0.59656(19) 0.2706(4) 0.3183(2) 0.0991(18) Uani 1 1 d . . .
H7A H 0.6375 0.2462 0.3189 0.149 Uiso 1 1 calc R . .
H7B H 0.5893 0.3237 0.3503 0.149 Uiso 1 1 calc R . .
H7C H 0.5882 0.3097 0.2819 0.149 Uiso 1 1 calc R . .
C8 C 0.5509(2) 0.1106(5) 0.2170(2) 0.1024(18) Uani 1 1 d . . .
H8A H 0.5870 0.0698 0.2072 0.154 Uiso 1 1 calc R . .
H8B H 0.5556 0.1932 0.2091 0.154 Uiso 1 1 calc R . .
H8C H 0.5187 0.0799 0.1940 0.154 Uiso 1 1 calc R . .
C6 C 0.5555(2) 0.1620(4) 0.4372(2) 0.117(2) Uani 1 1 d . . .
H6A H 0.5928 0.1300 0.4502 0.176 Uiso 1 1 calc R . .
H6B H 0.5247 0.1392 0.4640 0.176 Uiso 1 1 calc R . .
H6C H 0.5582 0.2464 0.4359 0.176 Uiso 1 1 calc R . .
C18 C 0.4392(2) 0.1682(5) 0.5752(2) 0.117(2) Uani 1 1 d . . .
H18A H 0.4414 0.1666 0.6173 0.176 Uiso 1 1 calc R . .
H18B H 0.4486 0.2460 0.5615 0.176 Uiso 1 1 calc R . .
H18C H 0.4672 0.1129 0.5593 0.176 Uiso 1 1 calc R . .
C11 C 0.2824(2) 0.1563(5) 0.53465(17) 0.0626(13) Uani 1 1 d . . .
C15 C 0.2966(3) 0.0367(5) 0.53335(17) 0.0692(15) Uani 1 1 d . . .
C19 C 0.3915(3) -0.0840(4) 0.5548(2) 0.126(2) Uani 1 1 d . . .
H19A H 0.3878 -0.1103 0.5946 0.189 Uiso 1 1 calc R . .
H19B H 0.4326 -0.0688 0.5462 0.189 Uiso 1 1 calc R . .
H19C H 0.3768 -0.1438 0.5288 0.189 Uiso 1 1 calc R . .
C10 C 0.4851(2) -0.0674(5) 0.4104(3) 0.138(3) Uani 1 1 d . . .
H10A H 0.5144 -0.1251 0.4210 0.207 Uiso 1 1 calc R . .
H10B H 0.4508 -0.1062 0.3943 0.207 Uiso 1 1 calc R . .
H10C H 0.4736 -0.0237 0.4447 0.207 Uiso 1 1 calc R . .
C9 C 0.4796(2) -0.0979(5) 0.2721(3) 0.146(3) Uani 1 1 d . . .
H9A H 0.5074 -0.1618 0.2686 0.219 Uiso 1 1 calc R . .
H9B H 0.4684 -0.0713 0.2337 0.219 Uiso 1 1 calc R . .
H9C H 0.4449 -0.1245 0.2929 0.219 Uiso 1 1 calc R . .
C38 C 0.1931(2) 0.4709(4) 0.3477(3) 0.161(3) Uani 1 1 d . . .
H38A H 0.1647 0.5301 0.3365 0.241 Uiso 1 1 calc R . .
H38B H 0.1835 0.4421 0.3862 0.241 Uiso 1 1 calc R . .
H38C H 0.1918 0.4070 0.3202 0.241 Uiso 1 1 calc R . .
C26 C 0.2815(3) -0.1541(5) 0.2504(3) 0.185(4) Uani 1 1 d . . .
H26A H 0.2577 -0.2206 0.2392 0.277 Uiso 1 1 calc R . .
H26B H 0.3080 -0.1766 0.2815 0.277 Uiso 1 1 calc R . .
H26C H 0.3043 -0.1277 0.2173 0.277 Uiso 1 1 calc R . .
C39 C 0.2808(3) 0.4828(6) 0.2427(2) 0.157(3) Uani 1 1 d . . .
H39A H 0.2610 0.5419 0.2197 0.236 Uiso 1 1 calc R . .
H39B H 0.2566 0.4132 0.2443 0.236 Uiso 1 1 calc R . .
H39C H 0.3184 0.4641 0.2250 0.236 Uiso 1 1 calc R . .
C33 C 0.2527(2) 0.5221(4) 0.3482(3) 0.0745(16) Uani 1 1 d . . .
C31 C 0.3360(3) 0.6128(4) 0.3799(3) 0.0830(16) Uani 1 1 d . . .
C24 C 0.1859(2) 0.0571(5) 0.3256(2) 0.0697(14) Uani 1 1 d . . .
C16 C 0.2219(2) 0.2071(6) 0.5258(2) 0.122(2) Uani 1 1 d . . .
H16A H 0.2021 0.2136 0.5630 0.183 Uiso 1 1 calc R . .
H16B H 0.1993 0.1565 0.5004 0.183 Uiso 1 1 calc R . .
H16C H 0.2253 0.2837 0.5084 0.183 Uiso 1 1 calc R . .
C36 C 0.3791(3) 0.6809(4) 0.4152(3) 0.166(3) Uani 1 1 d . . .
H36A H 0.3705 0.7635 0.4116 0.249 Uiso 1 1 calc R . .
H36B H 0.4187 0.6656 0.4014 0.249 Uiso 1 1 calc R . .
H36C H 0.3760 0.6579 0.4556 0.249 Uiso 1 1 calc R . .
C28 C 0.1466(3) 0.2026(5) 0.2496(3) 0.167(3) Uani 1 1 d . . .
H28A H 0.1085 0.1727 0.2378 0.250 Uiso 1 1 calc R . .
H28B H 0.1653 0.2412 0.2169 0.250 Uiso 1 1 calc R . .
H28C H 0.1415 0.2579 0.2811 0.250 Uiso 1 1 calc R . .
C37 C 0.2539(3) 0.5912(5) 0.4562(3) 0.180(3) Uani 1 1 d . . .
H37A H 0.2310 0.6627 0.4562 0.270 Uiso 1 1 calc R . .
H37B H 0.2857 0.5978 0.4842 0.270 Uiso 1 1 calc R . .
H37C H 0.2287 0.5262 0.4667 0.270 Uiso 1 1 calc R . .
C29 C 0.1527(2) 0.1029(5) 0.3774(3) 0.160(3) Uani 1 1 d . . .
H29A H 0.1143 0.0659 0.3793 0.239 Uiso 1 1 calc R . .
H29B H 0.1477 0.1866 0.3737 0.239 Uiso 1 1 calc R . .
H29C H 0.1746 0.0858 0.4125 0.239 Uiso 1 1 calc R . .
C40 C 0.3948(2) 0.6111(5) 0.2832(3) 0.151(3) Uani 1 1 d . . .
H40A H 0.3896 0.6865 0.2648 0.226 Uiso 1 1 calc R . .
H40B H 0.3983 0.5513 0.2536 0.226 Uiso 1 1 calc R . .
H40C H 0.4304 0.6123 0.3066 0.226 Uiso 1 1 calc R . .
C23 C 0.1847(2) 0.1037(4) 0.2697(3) 0.0751(15) Uani 1 1 d . . .
C14 C 0.3565(3) 0.0257(4) 0.54656(16) 0.0653(13) Uani 1 1 d . . .
C12 C 0.3327(2) 0.2162(4) 0.54919(17) 0.0591(12) Uani 1 1 d . . .
C21 C 0.2422(2) -0.0574(5) 0.2709(3) 0.0825(16) Uani 1 1 d . . .
C13 C 0.3789(2) 0.1364(5) 0.55647(17) 0.0632(14) Uani 1 1 d . . .
C4 C 0.5077(2) 0.0006(4) 0.3049(3) 0.0762(14) Uani 1 1 d . . .
C5 C 0.5105(2) 0.0149(5) 0.3658(3) 0.0824(15) Uani 1 1 d . . .
C17 C 0.3360(3) 0.3460(4) 0.5565(2) 0.117(2) Uani 1 1 d . . .
H17A H 0.3274 0.3663 0.5965 0.176 Uiso 1 1 calc R . .
H17B H 0.3075 0.3830 0.5311 0.176 Uiso 1 1 calc R . .
H17C H 0.3753 0.3726 0.5465 0.176 Uiso 1 1 calc R . .
C20 C 0.2552(3) -0.0629(5) 0.5267(2) 0.141(3) Uani 1 1 d . . .
H20B H 0.2384 -0.0821 0.5642 0.212 Uiso 1 1 calc R . .
H20C H 0.2763 -0.1299 0.5117 0.212 Uiso 1 1 calc R . .
H20D H 0.2240 -0.0415 0.5000 0.212 Uiso 1 1 calc R . .
C32 C 0.2791(3) 0.5711(4) 0.3967(2) 0.0743(16) Uani 1 1 d . . .
C27 C 0.2304(3) 0.0443(6) 0.1718(2) 0.179(3) Uani 1 1 d . . .
H27A H 0.2013 -0.0021 0.1514 0.269 Uiso 1 1 calc R . .
H27B H 0.2695 0.0178 0.1613 0.269 Uiso 1 1 calc R . .
H27C H 0.2259 0.1256 0.1611 0.269 Uiso 1 1 calc R . .
C25 C 0.2202(3) -0.0394(5) 0.3251(3) 0.0761(15) Uani 1 1 d . . .
C3 C 0.5377(2) 0.0935(4) 0.2803(2) 0.0616(13) Uani 1 1 d . . .
C34 C 0.2908(3) 0.5285(4) 0.3037(3) 0.0779(15) Uani 1 1 d . . .
C35 C 0.3416(2) 0.5847(4) 0.3221(3) 0.0736(15) Uani 1 1 d . . .
C1 C 0.5417(2) 0.1165(5) 0.3782(2) 0.0702(14) Uani 1 1 d . . .
C22 C 0.2217(2) 0.0310(6) 0.2362(2) 0.0807(15) Uani 1 1 d . . .
C30 C 0.2342(3) -0.1207(5) 0.3756(3) 0.152(3) Uani 1 1 d . . .
H30A H 0.2047 -0.1818 0.3776 0.228 Uiso 1 1 calc R . .
H30B H 0.2341 -0.0768 0.4116 0.228 Uiso 1 1 calc R . .
H30C H 0.2727 -0.1555 0.3698 0.228 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C60 0.347(13) 0.085(5) 0.211(8) -0.048(5) -0.180(9) 0.104(7)
C61 0.310(12) 0.125(7) 0.073(4) -0.008(5) -0.043(6) 0.139(7)
C62 0.143(5) 0.173(7) 0.078(4) 0.055(5) 0.044(4) 0.107(6)
C63 0.096(5) 0.091(4) 0.088(4) 0.030(3) 0.029(3) 0.029(4)
C58 0.123(5) 0.055(4) 0.048(3) 0.006(3) -0.016(3) 0.003(4)
C59 0.231(8) 0.053(4) 0.189(7) 0.006(4) -0.124(6) 0.009(5)
C43 0.092(4) 0.090(5) 0.077(4) -0.018(4) 0.000(3) -0.036(4)
C41 0.039(2) 0.049(3) 0.056(3) 0.007(3) -0.005(2) 0.001(2)
C53 0.068(4) 0.067(4) 0.098(4) -0.012(3) -0.006(3) 0.000(3)
C46 0.065(3) 0.054(3) 0.086(4) 0.005(3) -0.022(3) -0.003(3)
C42 0.074(4) 0.069(4) 0.060(3) 0.008(3) -0.003(3) -0.016(3)
C47 0.104(5) 0.052(3) 0.069(4) -0.022(3) 0.014(4) -0.036(3)
C57 0.069(3) 0.099(4) 0.074(4) -0.007(4) -0.001(3) -0.001(3)
C45 0.081(4) 0.057(4) 0.122(5) 0.003(4) -0.007(4) -0.007(3)
C48 0.090(4) 0.070(4) 0.169(6) -0.013(4) 0.052(5) -0.004(4)
C56 0.083(5) 0.159(7) 0.071(5) -0.001(4) 0.014(4) 0.038(4)
C52 0.041(3) 0.053(3) 0.066(3) 0.002(3) -0.001(3) 0.003(2)
C44 0.091(5) 0.051(4) 0.122(6) -0.020(4) 0.014(4) -0.010(3)
C54 0.098(6) 0.111(6) 0.130(7) -0.059(5) -0.052(5) 0.018(4)
C55 0.121(7) 0.183(8) 0.067(5) -0.053(5) -0.021(5) 0.074(6)
B1 0.072(4) 0.053(4) 0.052(3) 0.003(3) -0.002(3) -0.014(3)
C49 0.116(6) 0.101(6) 0.234(10) -0.076(7) 0.079(7) -0.054(5)
C50 0.227(14) 0.208(12) 0.137(11) -0.090(9) 0.081(10) -0.147(12)
C205 0.244(15) 0.301(16) 0.082(6) -0.026(8) 0.015(9) -0.205(13)
C51 0.145(7) 0.172(7) 0.077(4) 0.015(5) -0.004(5) -0.096(5)
Ag1 0.04752(17) 0.04930(17) 0.04358(15) 0.00581(19) 0.0024(2) 0.00304(16)
Ga2 0.0946(4) 0.0773(4) 0.0402(3) 0.0164(3) 0.0099(3) 0.0089(3)
Ga3 0.0617(4) 0.0852(4) 0.0625(3) -0.0003(3) -0.0118(3) -0.0111(3)
Ga4 0.0879(4) 0.0455(3) 0.0867(4) 0.0058(3) 0.0002(4) 0.0107(3)
Ga1 0.0538(3) 0.0825(4) 0.0854(4) 0.0151(3) 0.0185(3) 0.0125(3)
C2 0.047(3) 0.072(3) 0.064(3) 0.009(3) 0.007(3) 0.000(3)
C7 0.079(4) 0.086(4) 0.132(5) 0.020(4) 0.023(3) -0.014(3)
C8 0.097(4) 0.137(5) 0.073(4) 0.011(3) 0.027(3) 0.028(4)
C6 0.144(6) 0.142(5) 0.066(4) 0.011(4) -0.005(4) 0.040(4)
C18 0.075(4) 0.178(7) 0.099(4) 0.002(4) 0.002(3) -0.011(4)
C11 0.063(4) 0.088(4) 0.037(3) -0.011(3) 0.003(2) -0.009(3)
C15 0.099(5) 0.074(4) 0.034(3) -0.009(3) 0.010(3) -0.035(4)
C19 0.221(7) 0.090(4) 0.066(4) 0.023(3) 0.018(4) 0.071(4)
C10 0.118(5) 0.103(5) 0.193(6) 0.084(4) 0.065(5) 0.035(4)
C9 0.095(5) 0.091(4) 0.252(8) -0.034(5) 0.010(5) -0.021(4)
C38 0.088(4) 0.111(4) 0.283(10) 0.021(6) 0.008(6) -0.007(4)
C26 0.179(7) 0.126(6) 0.249(9) -0.105(6) -0.062(6) 0.069(5)
C39 0.205(8) 0.184(7) 0.083(5) -0.025(5) -0.045(5) 0.068(6)
C33 0.063(4) 0.057(3) 0.103(5) 0.010(3) 0.023(4) 0.009(3)
C31 0.112(5) 0.035(3) 0.101(5) -0.003(3) -0.019(4) 0.015(3)
C24 0.058(3) 0.084(4) 0.067(4) -0.013(4) -0.013(3) -0.022(3)
C16 0.089(4) 0.186(6) 0.091(4) -0.026(4) -0.004(3) 0.029(4)
C36 0.186(6) 0.067(4) 0.245(7) -0.045(4) -0.109(6) 0.016(4)
C28 0.125(5) 0.089(4) 0.286(9) 0.039(5) -0.095(6) 0.012(4)
C37 0.314(9) 0.120(5) 0.107(5) 0.035(4) 0.108(6) 0.098(6)
C29 0.118(5) 0.217(6) 0.144(6) -0.097(5) 0.064(5) -0.073(5)
C40 0.131(6) 0.104(5) 0.218(8) 0.055(5) 0.103(5) 0.025(4)
C23 0.056(4) 0.068(4) 0.101(5) 0.009(4) -0.034(3) -0.014(3)
C14 0.111(4) 0.053(3) 0.032(3) 0.008(2) 0.016(3) 0.004(4)
C12 0.088(4) 0.044(3) 0.045(3) 0.004(2) 0.012(3) -0.004(3)
C21 0.082(4) 0.090(5) 0.075(4) -0.020(4) -0.030(4) 0.018(3)
C13 0.066(4) 0.087(4) 0.037(3) 0.016(3) 0.000(2) -0.009(4)
C4 0.059(3) 0.060(4) 0.110(5) 0.008(4) 0.006(4) 0.011(3)
C5 0.062(3) 0.078(4) 0.106(5) 0.038(5) 0.030(4) 0.021(3)
C17 0.177(6) 0.059(3) 0.116(4) -0.022(3) 0.021(4) -0.004(4)
C20 0.231(7) 0.127(5) 0.066(4) -0.001(3) 0.001(4) -0.108(5)
C32 0.107(5) 0.044(3) 0.072(4) 0.008(3) 0.032(4) 0.033(3)
C27 0.160(6) 0.336(11) 0.042(4) 0.007(5) -0.010(4) -0.046(6)
C25 0.090(4) 0.063(4) 0.076(4) 0.008(4) -0.042(4) -0.028(3)
C3 0.053(3) 0.071(4) 0.061(3) 0.011(3) 0.012(3) 0.006(3)
C34 0.077(4) 0.073(4) 0.084(4) 0.009(4) -0.006(4) 0.021(3)
C35 0.070(4) 0.045(3) 0.106(5) 0.026(3) 0.023(4) 0.008(3)
C1 0.061(3) 0.074(4) 0.076(5) 0.013(4) 0.010(3) 0.024(3)
C22 0.076(4) 0.114(5) 0.053(4) -0.003(4) -0.014(3) -0.014(4)
C30 0.191(7) 0.135(5) 0.130(5) 0.065(5) -0.078(5) -0.058(5)

_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
C60 C61 1.3900 . ?
C60 C59 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 B1 1.694(6) . ?
C43 C44 1.338(6) . ?
C43 C42 1.399(6) . ?
C41 C42 1.376(5) . ?
C41 C46 1.384(5) . ?
C41 B1 1.634(6) . ?
C53 C54 1.382(7) . ?
C53 C52 1.387(6) . ?
C46 C45 1.391(6) . ?
C47 C48 1.386(7) . ?
C47 C51 1.409(7) . ?
C47 B1 1.615(7) . ?
C57 C56 1.376(7) . ?
C57 C52 1.392(6) . ?
C45 C44 1.358(6) . ?
C48 C49 1.399(8) . ?
C56 C55 1.351(8) . ?
C52 B1 1.625(6) . ?
C54 C55 1.349(8) . ?
C49 C50 1.349(12) . ?
C50 C205 1.337(16) . ?
C205 C51 1.425(12) . ?
Ag1 Ga4 2.5114(5) . ?
Ag1 Ga1 2.5153(5) . ?
Ag1 Ga3 2.5232(6) . ?
Ag1 Ga2 2.5279(5) . ?
Ga2 C15 2.273(4) . ?
Ga2 C14 2.276(4) . ?
Ga2 C11 2.294(4) . ?
Ga2 C13 2.308(4) . ?
Ga2 C12 2.317(4) . ?
Ga3 C22 2.254(5) . ?
Ga3 C23 2.283(4) . ?
Ga3 C24 2.284(4) . ?
Ga3 C25 2.299(5) . ?
Ga3 C21 2.301(5) . ?
Ga4 C32 2.261(5) . ?
Ga4 C31 2.263(5) . ?
Ga4 C35 2.264(4) . ?
Ga4 C34 2.287(5) . ?
Ga4 C33 2.311(5) . ?
Ga1 C2 2.248(4) . ?
Ga1 C3 2.257(4) . ?
Ga1 C4 2.294(5) . ?
Ga1 C1 2.324(5) . ?
Ga1 C5 2.329(4) . ?
C2 C3 1.398(5) . ?
C2 C1 1.425(6) . ?
C2 C7 1.514(5) . ?
C8 C3 1.516(6) . ?
C6 C1 1.507(6) . ?
C18 C13 1.498(6) . ?
C11 C12 1.386(6) . ?
C11 C15 1.423(6) . ?
C11 C16 1.522(6) . ?
C15 C14 1.415(6) . ?
C15 C20 1.501(6) . ?
C19 C14 1.515(6) . ?
C10 C5 1.525(6) . ?
C9 C4 1.516(6) . ?
C38 C33 1.492(6) . ?
C26 C21 1.515(7) . ?
C39 C34 1.531(7) . ?
C33 C34 1.358(6) . ?
C33 C32 1.401(6) . ?
C31 C35 1.390(7) . ?
C31 C32 1.445(7) . ?
C31 C36 1.509(7) . ?
C24 C25 1.368(6) . ?
C24 C23 1.408(6) . ?
C24 C29 1.522(6) . ?
C28 C23 1.515(6) . ?
C37 C32 1.519(7) . ?
C40 C35 1.551(6) . ?
C23 C22 1.427(6) . ?
C14 C13 1.399(6) . ?
C12 C13 1.417(6) . ?
C12 C17 1.515(5) . ?
C21 C25 1.374(6) . ?
C21 C22 1.387(6) . ?
C4 C3 1.400(6) . ?
C4 C5 1.429(7) . ?
C5 C1 1.407(6) . ?
C27 C22 1.519(6) . ?
C25 C30 1.540(6) . ?
C34 C35 1.401(6) . ?

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
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C58 C63 C62 120.0 . . ?
C63 C58 C59 120.0 . . ?
C63 C58 B1 122.7(4) . . ?
C59 C58 B1 117.1(4) . . ?
C58 C59 C60 120.0 . . ?
C44 C43 C42 120.5(5) . . ?
C42 C41 C46 113.0(4) . . ?
C42 C41 B1 121.6(4) . . ?
C46 C41 B1 125.0(4) . . ?
C54 C53 C52 124.0(6) . . ?
C41 C46 C45 124.8(5) . . ?
C41 C42 C43 123.3(5) . . ?
C48 C47 C51 115.1(6) . . ?
C48 C47 B1 121.1(5) . . ?
C51 C47 B1 123.6(6) . . ?
C56 C57 C52 123.0(5) . . ?
C44 C45 C46 118.7(5) . . ?
C47 C48 C49 123.4(7) . . ?
C55 C56 C57 121.2(7) . . ?
C53 C52 C57 113.1(4) . . ?
C53 C52 B1 121.3(5) . . ?
C57 C52 B1 125.1(4) . . ?
C43 C44 C45 119.5(5) . . ?
C55 C54 C53 120.2(7) . . ?
C54 C55 C56 118.5(7) . . ?
C47 B1 C52 111.4(4) . . ?
C47 B1 C41 103.5(3) . . ?
C52 B1 C41 114.2(4) . . ?
C47 B1 C58 114.7(4) . . ?
C52 B1 C58 103.2(3) . . ?
C41 B1 C58 110.2(4) . . ?
C50 C49 C48 118.0(11) . . ?
C205 C50 C49 123.5(15) . . ?
C50 C205 C51 118.1(14) . . ?
C47 C51 C205 121.7(8) . . ?
Ga4 Ag1 Ga1 113.423(17) . . ?
Ga4 Ag1 Ga3 107.577(19) . . ?
Ga1 Ag1 Ga3 114.66(2) . . ?
Ga4 Ag1 Ga2 105.34(2) . . ?
Ga1 Ag1 Ga2 109.08(2) . . ?
Ga3 Ag1 Ga2 106.119(19) . . ?
C15 Ga2 C14 36.24(15) . . ?
C15 Ga2 C11 36.31(15) . . ?
C14 Ga2 C11 60.18(18) . . ?
C15 Ga2 C13 59.63(16) . . ?
C14 Ga2 C13 35.54(15) . . ?
C11 Ga2 C13 59.44(17) . . ?
C15 Ga2 C12 59.21(16) . . ?
C14 Ga2 C12 59.33(15) . . ?
C11 Ga2 C12 34.99(14) . . ?
C13 Ga2 C12 35.68(15) . . ?
C15 Ga2 Ag1 152.40(15) . . ?
C14 Ga2 Ag1 167.52(14) . . ?
C11 Ga2 Ag1 132.29(13) . . ?
C13 Ga2 Ag1 145.44(13) . . ?
C12 Ga2 Ag1 129.94(10) . . ?
C22 Ga3 C23 36.66(16) . . ?
C22 Ga3 C24 59.67(17) . . ?
C23 Ga3 C24 35.93(15) . . ?
C22 Ga3 C25 58.50(18) . . ?
C23 Ga3 C25 58.89(17) . . ?
C24 Ga3 C25 34.73(15) . . ?
C22 Ga3 C21 35.43(16) . . ?
C23 Ga3 C21 59.78(18) . . ?
C24 Ga3 C21 58.68(18) . . ?
C25 Ga3 C21 34.76(16) . . ?
C22 Ga3 Ag1 167.66(15) . . ?
C23 Ga3 Ag1 153.65(16) . . ?
C24 Ga3 Ag1 132.46(13) . . ?
C25 Ga3 Ag1 128.75(13) . . ?
C21 Ga3 Ag1 143.26(14) . . ?
C32 Ga4 C31 37.25(17) . . ?
C32 Ga4 C35 59.86(17) . . ?
C31 Ga4 C35 35.75(17) . . ?
C32 Ga4 C34 58.9(2) . . ?
C31 Ga4 C34 59.96(19) . . ?
C35 Ga4 C34 35.86(16) . . ?
C32 Ga4 C33 35.66(16) . . ?
C31 Ga4 C33 60.36(18) . . ?
C35 Ga4 C33 58.82(17) . . ?
C34 Ga4 C33 34.35(16) . . ?
C32 Ga4 Ag1 155.06(17) . . ?
C31 Ga4 Ag1 167.22(18) . . ?
C35 Ga4 Ag1 140.06(15) . . ?
C34 Ga4 Ag1 124.88(14) . . ?
C33 Ga4 Ag1 131.11(15) . . ?
C2 Ga1 C3 36.14(14) . . ?
C2 Ga1 C4 60.10(17) . . ?
C3 Ga1 C4 35.83(15) . . ?
C2 Ga1 C1 36.27(14) . . ?
C3 Ga1 C1 60.07(16) . . ?
C4 Ga1 C1 59.91(19) . . ?
C2 Ga1 C5 59.46(15) . . ?
C3 Ga1 C5 59.48(17) . . ?
C4 Ga1 C5 36.01(17) . . ?
C1 Ga1 C5 35.20(15) . . ?
C2 Ga1 Ag1 158.87(14) . . ?
C3 Ga1 Ag1 163.81(14) . . ?
C4 Ga1 Ag1 131.72(14) . . ?
C1 Ga1 Ag1 128.17(13) . . ?
C5 Ga1 Ag1 117.58(12) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 C7 127.3(4) . . ?
C1 C2 C7 123.5(5) . . ?
C3 C2 Ga1 72.3(3) . . ?
C1 C2 Ga1 74.8(2) . . ?
C7 C2 Ga1 125.4(3) . . ?
C12 C11 C15 107.7(5) . . ?
C12 C11 C16 126.7(5) . . ?
C15 C11 C16 125.5(5) . . ?
C12 C11 Ga2 73.4(3) . . ?
C15 C11 Ga2 71.1(3) . . ?
C16 C11 Ga2 124.4(3) . . ?
C14 C15 C11 107.7(4) . . ?
C14 C15 C20 124.6(6) . . ?
C11 C15 C20 127.3(6) . . ?
C14 C15 Ga2 72.0(3) . . ?
C11 C15 Ga2 72.6(3) . . ?
C20 C15 Ga2 126.6(3) . . ?
C34 C33 C32 108.4(5) . . ?
C34 C33 C38 127.3(7) . . ?
C32 C33 C38 124.3(6) . . ?
C34 C33 Ga4 71.9(3) . . ?
C32 C33 Ga4 70.2(3) . . ?
C38 C33 Ga4 123.0(3) . . ?
C35 C31 C32 105.6(5) . . ?
C35 C31 C36 126.1(7) . . ?
C32 C31 C36 128.2(7) . . ?
C35 C31 Ga4 72.2(3) . . ?
C32 C31 Ga4 71.3(3) . . ?
C36 C31 Ga4 124.7(3) . . ?
C25 C24 C23 108.4(5) . . ?
C25 C24 C29 125.5(6) . . ?
C23 C24 C29 126.1(6) . . ?
C25 C24 Ga3 73.2(3) . . ?
C23 C24 Ga3 72.0(3) . . ?
C29 C24 Ga3 122.7(3) . . ?
C24 C23 C22 105.5(4) . . ?
C24 C23 C28 125.8(6) . . ?
C22 C23 C28 128.3(6) . . ?
C24 C23 Ga3 72.1(3) . . ?
C22 C23 Ga3 70.6(3) . . ?
C28 C23 Ga3 126.6(3) . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 C19 123.6(6) . . ?
C15 C14 C19 128.1(6) . . ?
C13 C14 Ga2 73.5(2) . . ?
C15 C14 Ga2 71.8(3) . . ?
C19 C14 Ga2 124.9(3) . . ?
C11 C12 C13 108.9(4) . . ?
C11 C12 C17 124.5(5) . . ?
C13 C12 C17 126.6(5) . . ?
C11 C12 Ga2 71.6(2) . . ?
C13 C12 Ga2 71.8(2) . . ?
C17 C12 Ga2 123.2(3) . . ?
C25 C21 C22 107.4(5) . . ?
C25 C21 C26 128.3(6) . . ?
C22 C21 C26 124.4(6) . . ?
C25 C21 Ga3 72.5(3) . . ?
C22 C21 Ga3 70.4(3) . . ?
C26 C21 Ga3 122.5(4) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 127.8(6) . . ?
C12 C13 C18 124.5(5) . . ?
C14 C13 Ga2 71.0(3) . . ?
C12 C13 Ga2 72.5(2) . . ?
C18 C13 Ga2 125.0(3) . . ?
C3 C4 C5 107.1(5) . . ?
C3 C4 C9 125.6(6) . . ?
C5 C4 C9 127.3(6) . . ?
C3 C4 Ga1 70.7(3) . . ?
C5 C4 Ga1 73.3(3) . . ?
C9 C4 Ga1 122.8(3) . . ?
C1 C5 C4 108.8(5) . . ?
C1 C5 C10 125.4(7) . . ?
C4 C5 C10 125.8(6) . . ?
C1 C5 Ga1 72.2(3) . . ?
C4 C5 Ga1 70.6(3) . . ?
C10 C5 Ga1 124.0(3) . . ?
C33 C32 C31 107.8(5) . . ?
C33 C32 C37 129.2(7) . . ?
C31 C32 C37 122.7(7) . . ?
C33 C32 Ga4 74.1(3) . . ?
C31 C32 Ga4 71.5(3) . . ?
C37 C32 Ga4 124.4(3) . . ?
C24 C25 C21 110.0(5) . . ?
C24 C25 C30 127.9(6) . . ?
C21 C25 C30 122.1(6) . . ?
C24 C25 Ga3 72.0(3) . . ?
C21 C25 Ga3 72.7(3) . . ?
C30 C25 Ga3 122.0(3) . . ?
C2 C3 C4 108.8(4) . . ?
C2 C3 C8 124.6(5) . . ?
C4 C3 C8 126.5(5) . . ?
C2 C3 Ga1 71.6(3) . . ?
C4 C3 Ga1 73.5(3) . . ?
C8 C3 Ga1 124.2(3) . . ?
C33 C34 C35 109.0(5) . . ?
C33 C34 C39 126.3(6) . . ?
C35 C34 C39 124.6(6) . . ?
C33 C34 Ga4 73.8(3) . . ?
C35 C34 Ga4 71.2(3) . . ?
C39 C34 Ga4 121.4(3) . . ?
C31 C35 C34 109.1(5) . . ?
C31 C35 C40 126.2(7) . . ?
C34 C35 C40 124.6(6) . . ?
C31 C35 Ga4 72.1(3) . . ?
C34 C35 Ga4 73.0(3) . . ?
C40 C35 Ga4 121.5(3) . . ?
C5 C1 C2 106.6(5) . . ?
C5 C1 C6 125.9(6) . . ?
C2 C1 C6 127.5(5) . . ?
C5 C1 Ga1 72.6(3) . . ?
C2 C1 Ga1 68.9(2) . . ?
C6 C1 Ga1 124.0(3) . . ?
C21 C22 C23 108.6(5) . . ?
C21 C22 C27 127.2(7) . . ?
C23 C22 C27 123.9(6) . . ?
C21 C22 Ga3 74.1(3) . . ?
C23 C22 Ga3 72.8(3) . . ?
C27 C22 Ga3 124.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050

#=================================================END