#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000557
loop_
_publ_author_name
'Bollermann, Timo'
'Puls, Arik'
'Gemel, Christian'
'Cadenbach, Thomas'
'Fischer, Roland A.'
_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
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1372
_journal_paper_doi               10.1039/b815319a
_journal_year                    2009
_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
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.575(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3349(17)
_cell_length_b                   15.5385(15)
_cell_length_c                   24.1220(19)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7124.0(11)
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71775
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         16475
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                8996
_reflns_number_total             16475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815319a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000557
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'
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_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'
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) . . ?
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) . ?
