#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519776.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_1519776
loop_
_publ_author_name
'Aldridge, Simon'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C144H96B3F78Fe4Ga4O8
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1180
_journal_year                    2006
_chemical_formula_sum            'C144 H96 B3 F78 Fe4 Ga4 O8'
_chemical_formula_weight         3970.92
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.595(2)
_cell_length_b                   24.595(2)
_cell_length_c                   48.278(6)
_cell_measurement_reflns_used    10126
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     25291(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            74112
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Light Pink'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11814
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         12842
_refine_ls_number_restraints     3107
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+357.4275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                9642
_reflns_number_total             12842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1180.cif
_cod_data_source_block           2005src1566gsq
_cod_depositor_comments
;
Citation :
Aldridge, Simon and Horton, Peter N. and Hursthouse, Michael B. (2006) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1180)

More at:
http://ecrystals.chem.soton.ac.uk/1180/
;
_cod_original_cell_volume        25293(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1519776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
F1 F 0.35320(18) 0.74196(18) 0.06114(8) 0.0474(9) Uani 1 1 d U . .
F2 F 0.40913(18) 0.71996(17) 0.10868(8) 0.0463(9) Uani 1 1 d U . .
Ga1 Ga 0.36158(3) 0.76024(3) 0.100042(13) 0.02804(17) Uani 1 1 d DU . .
Ga2 Ga 0.3333 0.6667 0.03998(2) 0.0301(3) Uani 1 3 d SDU . .
C1 C 0.4766(3) 0.8992(2) 0.09857(12) 0.0321(11) Uani 1 1 d DU . .
C2 C 0.4836(3) 0.9239(3) 0.12579(12) 0.0367(12) Uani 1 1 d DU . .
C3 C 0.4460(3) 0.9528(3) 0.12756(13) 0.0390(13) Uani 1 1 d DU . .
C4 C 0.4177(3) 0.9479(3) 0.10201(13) 0.0385(13) Uani 1 1 d DU . .
C5 C 0.4366(3) 0.9144(3) 0.08364(12) 0.0347(12) Uani 1 1 d DU . .
C6 C 0.5148(3) 0.8732(3) 0.08604(16) 0.0466(16) Uani 1 1 d DU . .
H6A H 0.4898 0.8421 0.0719 0.070 Uiso 1 1 calc R . .
H6B H 0.5266 0.8532 0.1005 0.070 Uiso 1 1 calc R . .
H6C H 0.5527 0.9073 0.0776 0.070 Uiso 1 1 calc R . .
C7 C 0.5264(3) 0.9240(4) 0.14740(15) 0.0554(19) Uani 1 1 d DU . .
H7A H 0.5671 0.9628 0.1461 0.083 Uiso 1 1 calc R . .
H7B H 0.5324 0.8878 0.1447 0.083 Uiso 1 1 calc R . .
H7C H 0.5082 0.9214 0.1657 0.083 Uiso 1 1 calc R . .
C8 C 0.4408(4) 0.9863(3) 0.15288(16) 0.064(2) Uani 1 1 d DU . .
H8A H 0.4511 0.9704 0.1695 0.095 Uiso 1 1 calc R . .
H8B H 0.3978 0.9787 0.1544 0.095 Uiso 1 1 calc R . .
H8C H 0.4700 1.0315 0.1511 0.095 Uiso 1 1 calc R . .
C9 C 0.3775(4) 0.9761(4) 0.09367(18) 0.0573(19) Uani 1 1 d DU . .
H9A H 0.3500 0.9724 0.1091 0.086 Uiso 1 1 calc R . .
H9B H 0.3519 0.9535 0.0776 0.086 Uiso 1 1 calc R . .
H9C H 0.4046 1.0205 0.0890 0.086 Uiso 1 1 calc R . .
C10 C 0.4235(3) 0.9059(3) 0.05335(13) 0.0472(16) Uani 1 1 d DU . .
H10A H 0.4562 0.9423 0.0434 0.071 Uiso 1 1 calc R . .
H10B H 0.3826 0.9020 0.0496 0.071 Uiso 1 1 calc R . .
H10C H 0.4231 0.8678 0.0471 0.071 Uiso 1 1 calc R . .
C11 C 0.3093(3) 0.8347(3) 0.11357(12) 0.0344(12) Uani 1 1 d DU . .
C12 C 0.3814(3) 0.8259(3) 0.15034(12) 0.0305(11) Uani 1 1 d DU . .
O11 O 0.2573(2) 0.8210(2) 0.11199(10) 0.0466(11) Uani 1 1 d DU . .
O12 O 0.3788(2) 0.8092(2) 0.17319(9) 0.0406(10) Uani 1 1 d DU . .
Fe1 Fe 0.38865(4) 0.85757(4) 0.117904(16) 0.02716(19) Uani 1 1 d DU . .
C101 C 0.3425(8) 0.6545(8) -0.0491(2) 0.053(4) Uani 0.33 1 d PDU . .
C102 C 0.2854(7) 0.6230(7) -0.0343(3) 0.052(4) Uani 0.33 1 d PDU . .
C103 C 0.2757(6) 0.6686(7) -0.0215(2) 0.041(3) Uani 0.33 1 d PDU . .
C104 C 0.3251(7) 0.7278(7) -0.0278(2) 0.038(3) Uani 0.33 1 d PDU . .
C105 C 0.3676(7) 0.7198(7) -0.0455(2) 0.048(4) Uani 0.33 1 d PDU . .
C106 C 0.3734(11) 0.6261(12) -0.0663(3) 0.067(7) Uani 0.33 1 d PDU . .
H10D H 0.4116 0.6597 -0.0748 0.100 Uiso 0.33 1 calc PR . .
H10E H 0.3444 0.5995 -0.0807 0.100 Uiso 0.33 1 calc PR . .
H10F H 0.3843 0.6007 -0.0543 0.100 Uiso 0.33 1 calc PR . .
C107 C 0.2426(10) 0.5529(8) -0.0325(4) 0.064(6) Uani 0.33 1 d PDU . .
H10G H 0.2604 0.5318 -0.0434 0.096 Uiso 0.33 1 calc PR . .
H10H H 0.2012 0.5417 -0.0399 0.096 Uiso 0.33 1 calc PR . .
H10I H 0.2385 0.5395 -0.0132 0.096 Uiso 0.33 1 calc PR . .
C108 C 0.2192(8) 0.6564(12) -0.0032(4) 0.072(8) Uani 0.33 1 d PDU . .
H10J H 0.2257 0.6964 0.0041 0.108 Uiso 0.33 1 calc PR . .
H10K H 0.2155 0.6288 0.0122 0.108 Uiso 0.33 1 calc PR . .
H10L H 0.1807 0.6363 -0.0143 0.108 Uiso 0.33 1 calc PR . .
C109 C 0.3346(10) 0.7921(8) -0.0187(4) 0.048(5) Uani 0.33 1 d PDU . .
H10M H 0.3021 0.7858 -0.0053 0.073 Uiso 0.33 1 calc PR . .
H10N H 0.3316 0.8145 -0.0349 0.073 Uiso 0.33 1 calc PR . .
H10O H 0.3760 0.8168 -0.0102 0.073 Uiso 0.33 1 calc PR . .
C110 C 0.4273(8) 0.7713(11) -0.0571(3) 0.069(6) Uani 0.33 1 d PDU . .
H11A H 0.4453 0.7536 -0.0700 0.104 Uiso 0.33 1 calc PR . .
H11B H 0.4571 0.7930 -0.0420 0.104 Uiso 0.33 1 calc PR . .
H11C H 0.4190 0.8011 -0.0670 0.104 Uiso 0.33 1 calc PR . .
C111 C 0.4257(6) 0.7462(7) 0.0065(3) 0.043(4) Uani 0.33 1 d PDU . .
C112 C 0.3795(10) 0.6208(9) 0.0000(3) 0.055(5) Uani 0.33 1 d PDU . .
O111 O 0.4628(7) 0.7947(7) 0.0143(4) 0.075(5) Uani 0.33 1 d PDU . .
O112 O 0.3990(10) 0.5853(8) 0.0005(3) 0.065(5) Uani 0.33 1 d PDU . .
Fe2 Fe 0.35955(11) 0.67744(16) -0.00614(5) 0.0330(6) Uani 0.33 1 d PDU . .
B1 B 0.1756(3) 0.8297(3) -0.06744(13) 0.0428(14) Uani 1 1 d DU . .
C21 C 0.2020(2) 0.9057(3) -0.06432(12) 0.0367(13) Uani 1 1 d DU B .
C22 C 0.2330(3) 0.9491(3) -0.08602(13) 0.0431(14) Uani 1 1 d DU . .
H22 H 0.2353 0.9323 -0.1034 0.052 Uiso 1 1 calc R B .
C23 C 0.2591(3) 1.0110(3) -0.08435(13) 0.0432(14) Uani 1 1 d DU A .
C24 C 0.2523(3) 1.0381(3) -0.06043(13) 0.0426(14) Uani 1 1 d DU . .
H24 H 0.2697 1.0823 -0.0589 0.051 Uiso 1 1 calc R B .
C25 C 0.2191(3) 0.9984(3) -0.03877(12) 0.0445(15) Uani 1 1 d DU A .
C26 C 0.1948(3) 0.9353(3) -0.04095(13) 0.0416(14) Uani 1 1 d DU . .
H26 H 0.1717 0.9098 -0.0257 0.050 Uiso 1 1 calc R B .
C27 C 0.2889(10) 1.0510(11) -0.1093(4) 0.060(6) Uani 0.32(5) 1 d PDU A 1
C28 C 0.2110(11) 1.0258(11) -0.0127(4) 0.065(6) Uani 0.32(5) 1 d PDU A 1
F21 F 0.3330(13) 1.0399(17) -0.1195(8) 0.087(9) Uani 0.32(5) 1 d PDU A 1
F22 F 0.2491(19) 1.041(3) -0.1294(7) 0.093(12) Uani 0.32(5) 1 d PDU A 1
F23 F 0.320(2) 1.1108(11) -0.1037(8) 0.082(10) Uani 0.32(5) 1 d PDU A 1
F24 F 0.225(3) 1.0853(13) -0.0155(9) 0.107(12) Uani 0.32(5) 1 d PDU A 1
F25 F 0.1546(13) 0.996(2) -0.0037(8) 0.101(10) Uani 0.32(5) 1 d PDU A 1
F26 F 0.248(2) 1.027(3) 0.0075(6) 0.105(10) Uani 0.32(5) 1 d PDU A 1
C127 C 0.2957(7) 1.0516(6) -0.1083(3) 0.054(3) Uani 0.68(5) 1 d PDU A 2
C128 C 0.2068(8) 1.0238(6) -0.0129(2) 0.064(4) Uani 0.68(5) 1 d PDU A 2
F121 F 0.3269(8) 1.0292(8) -0.1221(3) 0.096(5) Uani 0.68(5) 1 d PDU A 2
F122 F 0.2576(9) 1.0553(12) -0.1267(4) 0.076(4) Uani 0.68(5) 1 d PDU A 2
F123 F 0.3370(10) 1.1102(6) -0.1016(5) 0.079(5) Uani 0.68(5) 1 d PDU A 2
F124 F 0.2436(9) 1.0863(6) -0.0110(4) 0.078(4) Uani 0.68(5) 1 d PDU A 2
F125 F 0.1495(7) 1.0097(13) -0.0097(5) 0.132(8) Uani 0.68(5) 1 d PDU A 2
F126 F 0.2224(16) 1.0024(10) 0.0095(3) 0.118(7) Uani 0.68(5) 1 d PDU A 2
C31 C 0.1190(5) 0.8113(3) -0.0894(3) 0.038(3) Uani 0.534(10) 1 d PDU B 1
C32 C 0.1146(5) 0.8018(5) -0.1177(3) 0.041(3) Uani 0.534(10) 1 d PDU B 1
H32 H 0.1503 0.8061 -0.1272 0.049 Uiso 0.534(10) 1 calc PR B 1
C33 C 0.0624(6) 0.7868(8) -0.1326(2) 0.058(4) Uani 0.534(10) 1 d PDU B 1
C34 C 0.0084(6) 0.7767(9) -0.1195(3) 0.045(4) Uani 0.534(10) 1 d PDU B 1
H34 H -0.0292 0.7624 -0.1299 0.054 Uiso 0.534(10) 1 calc PR B 1
C35 C 0.0087(6) 0.7873(9) -0.0911(3) 0.047(4) Uani 0.534(10) 1 d PDU B 1
C36 C 0.0626(6) 0.8028(9) -0.0776(3) 0.042(4) Uani 0.534(10) 1 d PDU B 1
H36 H 0.0627 0.8087 -0.0581 0.051 Uiso 0.534(10) 1 calc PR B 1
C37 C 0.0615(7) 0.7833(8) -0.1636(3) 0.087(5) Uani 0.534(10) 1 d PDU B 1
C38 C -0.0472(6) 0.7830(7) -0.0770(3) 0.058(3) Uani 0.534(10) 1 d PDU B 1
F31 F 0.0857(8) 0.8415(8) -0.1750(3) 0.132(6) Uani 0.534(10) 1 d PDU B 1
F32 F 0.1010(7) 0.7672(11) -0.1735(3) 0.136(6) Uani 0.534(10) 1 d PDU B 1
F33 F 0.0073(6) 0.7535(7) -0.1752(3) 0.110(5) Uani 0.534(10) 1 d PDU B 1
F34 F -0.0884(8) 0.7824(9) -0.0956(3) 0.090(5) Uani 0.534(10) 1 d PDU B 1
F35 F -0.0346(5) 0.8283(5) -0.0598(2) 0.082(3) Uani 0.534(10) 1 d PDU B 1
F36 F -0.0804(7) 0.7309(6) -0.0627(3) 0.085(4) Uani 0.534(10) 1 d PDU B 1
C131 C 0.1095(6) 0.8043(3) -0.0850(3) 0.037(4) Uani 0.466(10) 1 d PDU B 2
C132 C 0.0992(6) 0.7895(5) -0.1130(3) 0.073(6) Uani 0.466(10) 1 d PDU B 2
H132 H 0.1366 0.7968 -0.1220 0.087 Uiso 0.466(10) 1 calc PR B 2
C133 C 0.0531(7) 0.7686(8) -0.1301(3) 0.067(5) Uani 0.466(10) 1 d PDU B 2
C134 C -0.0019(8) 0.7609(10) -0.1199(4) 0.061(5) Uani 0.466(10) 1 d PDU B 2
H134 H -0.0379 0.7490 -0.1310 0.074 Uiso 0.466(10) 1 calc PR B 2
C135 C -0.0007(7) 0.7720(11) -0.0916(4) 0.055(5) Uani 0.466(10) 1 d PDU B 2
C136 C 0.0501(7) 0.7927(9) -0.0752(4) 0.038(4) Uani 0.466(10) 1 d PDU B 2
H136 H 0.0461 0.7999 -0.0562 0.046 Uiso 0.466(10) 1 calc PR B 2
C137 C 0.0576(8) 0.7533(7) -0.1594(3) 0.082(5) Uani 0.466(10) 1 d PDU B 2
C138 C -0.0626(7) 0.7585(8) -0.0803(4) 0.075(5) Uani 0.466(10) 1 d PDU B 2
F131 F 0.0878(7) 0.8036(6) -0.1746(2) 0.073(4) Uani 0.466(10) 1 d PDU B 2
F132 F 0.0875(9) 0.7216(7) -0.1633(2) 0.121(5) Uani 0.466(10) 1 d PDU B 2
F133 F 0.0041(7) 0.7172(10) -0.1700(4) 0.166(10) Uani 0.466(10) 1 d PDU B 2
F134 F -0.0769(13) 0.8019(11) -0.0870(6) 0.141(9) Uani 0.466(10) 1 d PDU B 2
F135 F -0.1070(6) 0.7068(8) -0.0897(4) 0.137(7) Uani 0.466(10) 1 d PDU B 2
F136 F -0.0627(11) 0.7536(13) -0.0533(3) 0.131(8) Uani 0.466(10) 1 d PDU B 2
C41 C 0.1617(8) 0.7967(7) -0.0366(3) 0.033(3) Uani 0.450(15) 1 d PDU B 1
C42 C 0.1976(8) 0.8175(7) -0.0116(3) 0.042(4) Uani 0.450(15) 1 d PDU B 1
H42 H 0.2355 0.8566 -0.0126 0.051 Uiso 0.450(15) 1 calc PR B 1
C43 C 0.1847(8) 0.7892(8) 0.0127(3) 0.044(4) Uani 0.450(15) 1 d PDU B 1
C44 C 0.1298(7) 0.7330(7) 0.0161(4) 0.040(4) Uani 0.450(15) 1 d PDU B 1
H44 H 0.1186 0.7126 0.0336 0.048 Uiso 0.450(15) 1 calc PR B 1
C45 C 0.0914(7) 0.7073(7) -0.0066(3) 0.044(4) Uani 0.450(15) 1 d PDU B 1
C46 C 0.1077(9) 0.7374(8) -0.0310(4) 0.040(4) Uani 0.450(15) 1 d PDU B 1
H46 H 0.0803 0.7169 -0.0461 0.048 Uiso 0.450(15) 1 calc PR B 1
C47 C 0.2247(7) 0.8131(8) 0.0381(3) 0.052(4) Uani 0.450(15) 1 d PDU B 1
C48 C 0.0340(7) 0.6449(7) -0.0025(3) 0.056(4) Uani 0.450(15) 1 d PDU B 1
F41 F 0.2682(11) 0.8728(7) 0.0365(6) 0.071(5) Uani 0.450(15) 1 d PDU B 1
F42 F 0.2556(6) 0.7824(6) 0.0434(3) 0.059(3) Uani 0.450(15) 1 d PDU B 1
F43 F 0.1923(8) 0.8080(11) 0.0604(3) 0.082(4) Uani 0.450(15) 1 d PDU B 1
F44 F -0.0031(11) 0.6237(12) -0.0243(4) 0.099(7) Uani 0.450(15) 1 d PDU B 1
F45 F 0.0000(9) 0.6430(9) 0.0175(4) 0.161(10) Uani 0.450(15) 1 d PDU B 1
F46 F 0.0475(10) 0.5990(8) 0.0016(8) 0.151(10) Uani 0.450(15) 1 d PDU B 1
C141 C 0.1607(7) 0.7892(7) -0.0401(2) 0.046(4) Uani 0.550(15) 1 d PDU B 2
C142 C 0.2010(7) 0.8142(6) -0.0174(3) 0.041(4) Uani 0.550(15) 1 d PDU B 2
H142 H 0.2369 0.8548 -0.0192 0.050 Uiso 0.550(15) 1 calc PR B 2
C143 C 0.1918(7) 0.7841(7) 0.0068(3) 0.046(4) Uani 0.550(15) 1 d PDU B 2
C144 C 0.1411(7) 0.7248(7) 0.0098(3) 0.055(5) Uani 0.550(15) 1 d PDU B 2
H144 H 0.1341 0.7030 0.0268 0.066 Uiso 0.550(15) 1 calc PR B 2
C145 C 0.1005(7) 0.6970(6) -0.0122(3) 0.066(5) Uani 0.550(15) 1 d PDU B 2
C146 C 0.1110(8) 0.7283(7) -0.0362(3) 0.056(6) Uani 0.550(15) 1 d PDU B 2
H146 H 0.0831 0.7080 -0.0512 0.067 Uiso 0.550(15) 1 calc PR B 2
C147 C 0.2378(7) 0.8129(8) 0.0298(3) 0.060(4) Uani 0.550(15) 1 d PDU B 2
C148 C 0.0451(7) 0.6326(7) -0.0094(3) 0.112(6) Uani 0.550(15) 1 d PDU B 2
F141 F 0.2656(11) 0.8748(7) 0.0302(5) 0.092(6) Uani 0.550(15) 1 d PDU B 2
F142 F 0.2839(8) 0.8002(9) 0.0274(4) 0.135(7) Uani 0.550(15) 1 d PDU B 2
F143 F 0.2131(8) 0.7952(9) 0.0540(3) 0.116(7) Uani 0.550(15) 1 d PDU B 2
F144 F -0.0082(8) 0.6307(12) -0.0159(4) 0.139(8) Uani 0.550(15) 1 d PDU B 2
F145 F 0.0372(11) 0.6107(11) 0.0155(4) 0.195(12) Uani 0.550(15) 1 d PDU B 2
F146 F 0.0509(7) 0.5945(6) -0.0271(4) 0.158(7) Uani 0.550(15) 1 d PDU B 2
C51 C 0.2368(7) 0.8267(7) -0.07775(18) 0.036(4) Uani 0.344(8) 1 d PDU B 1
C52 C 0.3014(7) 0.8672(7) -0.0792(3) 0.030(4) Uani 0.344(8) 1 d PDU B 1
H52 H 0.3149 0.9079 -0.0719 0.036 Uiso 0.344(8) 1 calc PR B 1
C53 C 0.3463(6) 0.8595(7) -0.0887(4) 0.042(5) Uani 0.344(8) 1 d PDU B 1
C54 C 0.3288(7) 0.8018(6) -0.0999(4) 0.044(4) Uani 0.344(8) 1 d PDU B 1
H54 H 0.3589 0.7940 -0.1086 0.052 Uiso 0.344(8) 1 calc PR B 1
C55 C 0.2664(7) 0.7554(6) -0.0984(4) 0.051(4) Uani 0.344(8) 1 d PDU B 1
C56 C 0.2229(8) 0.7664(7) -0.0866(4) 0.048(5) Uani 0.344(8) 1 d PDU B 1
H56 H 0.1814 0.7323 -0.0843 0.057 Uiso 0.344(8) 1 calc PR B 1
C57 C 0.4118(7) 0.9129(8) -0.0891(4) 0.064(6) Uani 0.344(8) 1 d PDU B 1
C58 C 0.2482(8) 0.6911(7) -0.1081(4) 0.072(5) Uani 0.344(8) 1 d PDU B 1
F51 F 0.4146(13) 0.9654(10) -0.0983(8) 0.093(8) Uani 0.344(8) 1 d PDU B 1
F52 F 0.4468(9) 0.9040(11) -0.1071(6) 0.106(7) Uani 0.344(8) 1 d PDU B 1
F53 F 0.4375(11) 0.9240(13) -0.0651(5) 0.143(11) Uani 0.344(8) 1 d PDU B 1
F54 F 0.2251(11) 0.6472(7) -0.0887(4) 0.136(8) Uani 0.344(8) 1 d PDU B 1
F55 F 0.2925(7) 0.6916(9) -0.1202(6) 0.225(14) Uani 0.344(8) 1 d PDU B 1
F56 F 0.2049(11) 0.6708(11) -0.1280(5) 0.124(10) Uani 0.344(8) 1 d PDU B 1
C151 C 0.2263(4) 0.8182(4) -0.08552(15) 0.041(3) Uani 0.656(8) 1 d PDU B 2
C152 C 0.2914(5) 0.8591(5) -0.0859(2) 0.047(3) Uani 0.656(8) 1 d PDU B 2
H152 H 0.3061 0.8949 -0.0743 0.057 Uiso 0.656(8) 1 calc PR B 2
C153 C 0.3350(4) 0.8551(5) -0.0999(2) 0.046(3) Uani 0.656(8) 1 d PDU B 2
C154 C 0.3166(5) 0.8031(4) -0.1166(2) 0.051(3) Uani 0.656(8) 1 d PDU B 2
H154 H 0.3465 0.7988 -0.1274 0.061 Uiso 0.656(8) 1 calc PR B 2
C155 C 0.2538(5) 0.7577(4) -0.1175(2) 0.049(2) Uani 0.656(8) 1 d PDU B 2
C156 C 0.2140(5) 0.7650(5) -0.1018(2) 0.047(3) Uani 0.656(8) 1 d PDU B 2
H156 H 0.1722 0.7307 -0.1013 0.056 Uiso 0.656(8) 1 calc PR B 2
C157 C 0.4022(5) 0.9049(5) -0.0981(3) 0.064(3) Uani 0.656(8) 1 d PDU B 2
C158 C 0.2322(5) 0.7020(5) -0.1356(2) 0.063(3) Uani 0.656(8) 1 d PDU B 2
F151 F 0.4091(9) 0.9607(6) -0.0922(5) 0.118(6) Uani 0.656(8) 1 d PDU B 2
F152 F 0.4312(5) 0.9119(6) -0.1221(3) 0.109(4) Uani 0.656(8) 1 d PDU B 2
F153 F 0.4343(5) 0.8960(5) -0.0794(3) 0.108(4) Uani 0.656(8) 1 d PDU B 2
F154 F 0.2153(5) 0.7128(4) -0.16053(16) 0.099(3) Uani 0.656(8) 1 d PDU B 2
F155 F 0.2714(4) 0.6836(5) -0.13959(19) 0.084(3) Uani 0.656(8) 1 d PDU B 2
F156 F 0.1807(5) 0.6517(5) -0.1260(3) 0.099(4) Uani 0.656(8) 1 d PDU B 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ga1 F1 Ga2 133.0(2) . .
Ga1 F2 Ga1 133.5(2) . 3_565
F1 Ga1 F2 96.53(16) . .
F1 Ga1 F2 93.33(17) . 2_665
F2 Ga1 F2 96.4(2) . 2_665
F1 Ga1 Fe1 123.41(12) . .
F2 Ga1 Fe1 121.35(12) . .
F2 Ga1 Fe1 119.18(12) 2_665 .
F1 Ga2 F1 95.10(16) . 2_665
F1 Ga2 F1 95.10(16) . 3_565
F1 Ga2 F1 95.10(16) 2_665 3_565
F1 Ga2 Fe2 110.21(13) . 2_665
F1 Ga2 Fe2 118.39(14) 2_665 2_665
F1 Ga2 Fe2 134.58(13) 3_565 2_665
F1 Ga2 Fe2 134.58(13) . 3_565
F1 Ga2 Fe2 110.21(13) 2_665 3_565
F1 Ga2 Fe2 118.39(14) 3_565 3_565
Fe2 Ga2 Fe2 24.45(10) 2_665 3_565
F1 Ga2 Fe2 118.39(14) . .
F1 Ga2 Fe2 134.58(13) 2_665 .
F1 Ga2 Fe2 110.21(13) 3_565 .
Fe2 Ga2 Fe2 24.45(10) 2_665 .
Fe2 Ga2 Fe2 24.45(10) 3_565 .
C5 C1 C2 108.0(5) . .
C5 C1 C6 125.0(6) . .
C2 C1 C6 125.9(6) . .
C5 C1 Fe1 70.8(3) . .
C2 C1 Fe1 70.8(3) . .
C6 C1 Fe1 133.2(4) . .
C1 C2 C3 107.4(5) . .
C1 C2 C7 125.8(6) . .
C3 C2 C7 126.6(6) . .
C1 C2 Fe1 69.7(3) . .
C3 C2 Fe1 69.7(3) . .
C7 C2 Fe1 129.8(4) . .
C4 C3 C2 108.9(5) . .
C4 C3 C8 126.0(7) . .
C2 C3 C8 125.0(6) . .
C4 C3 Fe1 71.2(3) . .
C2 C3 Fe1 70.7(3) . .
C8 C3 Fe1 126.5(4) . .
C3 C4 C5 107.9(5) . .
C3 C4 C9 127.3(6) . .
C5 C4 C9 124.7(6) . .
C3 C4 Fe1 70.2(3) . .
C5 C4 Fe1 70.0(3) . .
C9 C4 Fe1 128.4(5) . .
C1 C5 C4 107.7(5) . .
C1 C5 C10 126.4(6) . .
C4 C5 C10 125.3(6) . .
C1 C5 Fe1 69.9(3) . .
C4 C5 Fe1 70.2(3) . .
C10 C5 Fe1 131.9(4) . .
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 . .
O11 C11 Fe1 176.5(6) . .
O12 C12 Fe1 174.5(5) . .
C12 Fe1 C11 96.7(3) . .
C12 Fe1 C1 118.4(3) . .
C11 Fe1 C1 144.7(3) . .
C12 Fe1 C3 99.4(2) . .
C11 Fe1 C3 113.9(3) . .
C1 Fe1 C3 66.4(2) . .
C12 Fe1 C5 156.0(3) . .
C11 Fe1 C5 106.5(3) . .
C1 Fe1 C5 39.3(2) . .
C3 Fe1 C5 65.9(2) . .
C12 Fe1 C4 135.5(3) . .
C11 Fe1 C4 91.8(3) . .
C1 Fe1 C4 66.4(2) . .
C3 Fe1 C4 38.6(2) . .
C5 Fe1 C4 39.8(2) . .
C12 Fe1 C2 90.6(2) . .
C11 Fe1 C2 153.5(3) . .
C1 Fe1 C2 39.5(2) . .
C3 Fe1 C2 39.6(2) . .
C5 Fe1 C2 66.0(2) . .
C4 Fe1 C2 65.8(2) . .
C12 Fe1 Ga1 87.66(18) . .
C11 Fe1 Ga1 85.67(19) . .
C1 Fe1 Ga1 91.84(15) . .
C3 Fe1 Ga1 157.95(18) . .
C5 Fe1 Ga1 99.82(17) . .
C4 Fe1 Ga1 136.63(18) . .
C2 Fe1 Ga1 120.21(18) . .
C105 C101 C102 108.1(11) . .
C105 C101 C106 124.0(16) . .
C102 C101 C106 128.0(16) . .
C105 C101 Fe2 70.3(5) . .
C102 C101 Fe2 70.3(5) . .
C106 C101 Fe2 125.2(4) . .
C103 C102 C101 107.7(12) . .
C103 C102 C107 126.1(15) . .
C101 C102 C107 126.2(16) . .
C103 C102 Fe2 69.6(5) . .
C101 C102 Fe2 71.0(5) . .
C107 C102 Fe2 125.0(4) . .
C104 C103 C102 109.5(12) . .
C104 C103 C108 124.1(15) . .
C102 C103 C108 126.4(15) . .
C104 C103 Fe2 70.6(5) . .
C102 C103 Fe2 71.7(5) . .
C108 C103 Fe2 124.0(4) . .
C103 C104 C105 107.6(11) . .
C103 C104 C109 128.2(14) . .
C105 C104 C109 124.3(14) . .
C103 C104 Fe2 70.8(5) . .
C105 C104 Fe2 71.2(5) . .
C109 C104 Fe2 124.4(5) . .
C101 C105 C104 107.2(11) . .
C101 C105 C110 127.1(15) . .
C104 C105 C110 125.7(14) . .
C101 C105 Fe2 71.0(5) . .
C104 C105 Fe2 69.0(5) . .
C110 C105 Fe2 124.3(5) . .
C101 C106 H10D 109.5 . .
C101 C106 H10E 109.5 . .
H10D C106 H10E 109.5 . .
C101 C106 H10F 109.5 . .
H10D C106 H10F 109.5 . .
H10E C106 H10F 109.5 . .
C102 C107 H10G 109.5 . .
C102 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
C102 C107 H10I 109.5 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
C103 C108 H10J 109.5 . .
C103 C108 H10K 109.5 . .
H10J C108 H10K 109.5 . .
C103 C108 H10L 109.5 . .
H10J C108 H10L 109.5 . .
H10K C108 H10L 109.5 . .
C104 C109 H10M 109.5 . .
C104 C109 H10N 109.5 . .
H10M C109 H10N 109.5 . .
C104 C109 H10O 109.5 . .
H10M C109 H10O 109.5 . .
H10N C109 H10O 109.5 . .
C105 C110 H11A 109.5 . .
C105 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C105 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
O111 C111 Fe2 169.6(19) . .
O112 C112 Fe2 169.7(18) . .
C112 Fe2 C111 102.5(9) . .
C112 Fe2 C104 158.2(6) . .
C111 Fe2 C104 93.3(7) . .
C112 Fe2 C103 129.9(8) . .
C111 Fe2 C103 127.4(7) . .
C104 Fe2 C103 38.6(5) . .
C112 Fe2 C102 95.8(7) . .
C111 Fe2 C102 155.7(7) . .
C104 Fe2 C102 65.2(5) . .
C103 Fe2 C102 38.8(5) . .
C112 Fe2 C105 123.8(6) . .
C111 Fe2 C105 91.3(6) . .
C104 Fe2 C105 39.8(4) . .
C103 Fe2 C105 65.2(5) . .
C102 Fe2 C105 65.1(5) . .
C112 Fe2 C101 92.9(6) . .
C111 Fe2 C101 123.5(7) . .
C104 Fe2 C101 65.6(5) . .
C103 Fe2 C101 64.9(5) . .
C102 Fe2 C101 38.7(5) . .
C105 Fe2 C101 38.7(5) . .
C112 Fe2 Ga2 85.3(5) . .
C111 Fe2 Ga2 81.2(5) . .
C104 Fe2 Ga2 112.3(4) . .
C103 Fe2 Ga2 97.2(4) . .
C102 Fe2 Ga2 116.4(5) . .
C105 Fe2 Ga2 150.9(4) . .
C101 Fe2 Ga2 154.8(5) . .
C141 B1 C31 118.2(8) . .
C141 B1 C51 98.8(4) . .
C31 B1 C51 118.2(7) . .
C141 B1 C21 118.3(6) . .
C31 B1 C21 100.0(3) . .
C51 B1 C21 103.4(7) . .
C31 B1 C41 121.0(8) . .
C51 B1 C41 102.8(4) . .
C21 B1 C41 110.0(6) . .
C141 B1 C131 108.4(8) . .
C51 B1 C131 125.7(8) . .
C21 B1 C131 103.4(3) . .
C41 B1 C131 110.8(8) . .
C141 B1 C151 106.7(3) . .
C31 B1 C151 102.8(7) . .
C21 B1 C151 109.8(5) . .
C41 B1 C151 112.2(3) . .
C131 B1 C151 110.2(7) . .
C26 C21 C22 111.3(5) . .
C26 C21 B1 125.6(5) . .
C22 C21 B1 123.0(5) . .
C23 C22 C21 126.2(6) . .
C23 C22 H22 116.9 . .
C21 C22 H22 116.9 . .
C22 C23 C24 119.8(6) . .
C22 C23 C27 120.2(11) . .
C24 C23 C27 119.5(11) . .
C22 C23 C127 120.1(8) . .
C24 C23 C127 120.1(7) . .
C25 C24 C23 117.5(6) . .
C25 C24 H24 121.3 . .
C23 C24 H24 121.3 . .
C26 C25 C24 120.9(6) . .
C26 C25 C28 120.0(11) . .
C24 C25 C28 119.0(11) . .
C26 C25 C128 118.5(8) . .
C24 C25 C128 120.6(8) . .
C25 C26 C21 124.0(6) . .
C25 C26 H26 118.0 . .
C21 C26 H26 118.0 . .
F23 C27 F22 109.5(19) . .
F23 C27 F21 103.5(17) . .
F22 C27 F21 107(2) . .
F23 C27 C23 113.1(19) . .
F22 C27 C23 113(2) . .
F21 C27 C23 110.0(17) . .
F25 C28 F26 107.2(19) . .
F25 C28 F24 106(2) . .
F26 C28 F24 104.8(18) . .
F25 C28 C25 112.1(19) . .
F26 C28 C25 112.7(18) . .
F24 C28 C25 113(2) . .
F123 C127 F121 106.7(11) . .
F123 C127 F122 105.9(11) . .
F121 C127 F122 105.7(11) . .
F123 C127 C23 114.3(12) . .
F121 C127 C23 112.9(10) . .
F122 C127 C23 110.7(12) . .
F125 C128 F126 106.7(13) . .
F125 C128 F124 108.9(12) . .
F126 C128 F124 103.3(11) . .
F125 C128 C25 114.4(12) . .
F126 C128 C25 110.7(12) . .
F124 C128 C25 112.1(12) . .
C32 C31 C36 112.6(10) . .
C32 C31 B1 132.6(11) . .
C36 C31 B1 114.8(10) . .
C33 C32 C31 123.9(10) . .
C33 C32 H32 118.1 . .
C31 C32 H32 118.1 . .
C32 C33 C34 120.2(10) . .
C32 C33 C37 122.2(11) . .
C34 C33 C37 117.5(11) . .
C33 C34 C35 120.2(11) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 116.2(10) . .
C36 C35 C38 122.7(11) . .
C34 C35 C38 121.1(10) . .
C35 C36 C31 126.8(11) . .
C35 C36 H36 116.6 . .
C31 C36 H36 116.6 . .
F33 C37 F32 112.7(14) . .
F33 C37 F31 102.1(13) . .
F32 C37 F31 99.9(15) . .
F33 C37 C33 116.6(13) . .
F32 C37 C33 112.8(12) . .
F31 C37 C33 110.9(12) . .
F35 C38 F36 105.4(12) . .
F35 C38 F34 107.0(12) . .
F36 C38 F34 104.0(12) . .
F35 C38 C35 114.5(11) . .
F36 C38 C35 114.0(12) . .
F34 C38 C35 111.1(12) . .
C132 C131 C136 103.6(10) . .
C132 C131 B1 127.9(12) . .
C136 C131 B1 128.5(12) . .
C133 C132 C131 137.6(12) . .
C133 C132 H132 111.2 . .
C131 C132 H132 111.2 . .
C132 C133 C134 116.1(12) . .
C132 C133 C137 123.4(13) . .
C134 C133 C137 120.6(12) . .
C133 C134 C135 114.1(13) . .
C133 C134 H134 122.9 . .
C135 C134 H134 122.9 . .
C136 C135 C134 125.2(12) . .
C136 C135 C138 121.5(13) . .
C134 C135 C138 113.3(12) . .
C135 C136 C131 123.1(13) . .
C135 C136 H136 118.4 . .
C131 C136 H136 118.4 . .
F133 C137 F131 109.5(15) . .
F133 C137 F132 102.6(15) . .
F131 C137 F132 104.8(13) . .
F133 C137 C133 112.2(13) . .
F131 C137 C133 112.1(12) . .
F132 C137 C133 115.0(13) . .
F135 C138 F136 107.4(16) . .
F135 C138 F134 106.2(16) . .
F136 C138 F134 109.3(17) . .
F135 C138 C135 111.3(13) . .
F136 C138 C135 109.7(14) . .
F134 C138 C135 112.7(16) . .
C46 C41 C42 107.4(10) . .
C46 C41 B1 122.2(12) . .
C42 C41 B1 130.4(12) . .
C43 C42 C41 128.3(12) . .
C43 C42 H42 115.9 . .
C41 C42 H42 115.9 . .
C42 C43 C44 119.4(12) . .
C42 C43 C47 125.7(13) . .
C44 C43 C47 114.9(12) . .
C43 C44 C45 117.9(13) . .
C43 C44 H44 121.0 . .
C45 C44 H44 121.0 . .
C46 C45 C44 120.0(12) . .
C46 C45 C48 123.7(13) . .
C44 C45 C48 116.3(12) . .
C45 C46 C41 126.9(12) . .
C45 C46 H46 116.6 . .
C41 C46 H46 116.6 . .
F43 C47 F41 105.7(15) . .
F43 C47 F42 106.3(12) . .
F41 C47 F42 105.4(14) . .
F43 C47 C43 112.7(12) . .
F41 C47 C43 113.6(14) . .
F42 C47 C43 112.4(12) . .
F45 C48 F44 106.4(15) . .
F45 C48 F46 107.2(17) . .
F44 C48 F46 101.4(16) . .
F45 C48 C45 114.1(13) . .
F44 C48 C45 114.2(15) . .
F46 C48 C45 112.4(13) . .
C146 C141 C142 114.6(10) . .
C146 C141 B1 126.3(11) . .
C142 C141 B1 119.1(10) . .
C143 C142 C141 123.5(10) . .
C143 C142 H142 118.2 . .
C141 C142 H142 118.2 . .
C142 C143 C144 119.5(11) . .
C142 C143 C147 120.5(11) . .
C144 C143 C147 119.9(11) . .
C143 C144 C145 119.6(11) . .
C143 C144 H144 120.2 . .
C145 C144 H144 120.2 . .
C146 C145 C144 119.7(11) . .
C146 C145 C148 119.8(11) . .
C144 C145 C148 120.5(11) . .
C145 C146 C141 123.0(11) . .
C145 C146 H146 118.5 . .
C141 C146 H146 118.5 . .
F143 C147 F141 105.0(14) . .
F143 C147 F142 108.3(14) . .
F141 C147 F142 105.3(15) . .
F143 C147 C143 113.4(12) . .
F141 C147 C143 113.2(13) . .
F142 C147 C143 111.1(11) . .
F145 C148 F144 105.5(15) . .
F145 C148 F146 110.6(16) . .
F144 C148 F146 105.9(14) . .
F145 C148 C145 113.1(13) . .
F144 C148 C145 112.3(14) . .
F146 C148 C145 109.1(12) . .
C52 C51 C56 109.1(10) . .
C52 C51 B1 137.3(11) . .
C56 C51 B1 113.5(11) . .
C53 C52 C51 131.6(12) . .
C53 C52 H52 114.2 . .
C51 C52 H52 114.2 . .
C52 C53 C54 116.3(12) . .
C52 C53 C57 120.2(13) . .
C54 C53 C57 123.4(13) . .
C53 C54 C55 118.5(12) . .
C53 C54 H54 120.7 . .
C55 C54 H54 120.7 . .
C56 C55 C54 121.2(12) . .
C56 C55 C58 119.9(12) . .
C54 C55 C58 118.8(12) . .
C55 C56 C51 122.6(12) . .
C55 C56 H56 118.7 . .
C51 C56 H56 118.7 . .
F53 C57 F52 109.6(18) . .
F53 C57 F51 108.5(18) . .
F52 C57 F51 102.6(17) . .
F53 C57 C53 112.3(14) . .
F52 C57 C53 111.8(15) . .
F51 C57 C53 111.6(16) . .
F55 C58 F54 111.1(18) . .
F55 C58 F56 101.7(17) . .
F54 C58 F56 105.6(15) . .
F55 C58 C55 110.1(13) . .
F54 C58 C55 114.9(13) . .
F56 C58 C55 112.6(16) . .
C152 C151 C156 107.0(8) . .
C152 C151 B1 124.8(8) . .
C156 C151 B1 128.1(8) . .
C153 C152 C151 129.6(10) . .
C153 C152 H152 115.2 . .
C151 C152 H152 115.2 . .
C152 C153 C154 117.8(9) . .
C152 C153 C157 121.5(10) . .
C154 C153 C157 120.6(9) . .
C155 C154 C153 118.8(9) . .
C155 C154 H154 120.6 . .
C153 C154 H154 120.6 . .
C156 C155 C154 118.6(8) . .
C156 C155 C158 121.2(9) . .
C154 C155 C158 120.2(9) . .
C155 C156 C151 127.7(9) . .
C155 C156 H156 116.1 . .
C151 C156 H156 116.1 . .
F153 C157 F152 107.5(11) . .
F153 C157 F151 104.6(13) . .
F152 C157 F151 105.8(12) . .
F153 C157 C153 115.0(9) . .
F152 C157 C153 111.2(10) . .
F151 C157 C153 112.1(11) . .
F155 C158 F156 105.1(11) . .
F155 C158 F154 107.6(9) . .
F156 C158 F154 104.6(11) . .
F155 C158 C155 115.8(9) . .
F156 C158 C155 112.6(9) . .
F154 C158 C155 110.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 Ga1 1.918(4) .
F1 Ga2 1.951(4) .
F2 Ga1 1.919(4) .
F2 Ga1 1.935(4) 3_565
Ga1 F2 1.935(4) 2_665
Ga1 Fe1 2.3073(10) .
Ga2 F1 1.951(4) 2_665
Ga2 F1 1.951(4) 3_565
Ga2 Fe2 2.296(3) 2_665
Ga2 Fe2 2.296(3) 3_565
Ga2 Fe2 2.296(3) .
C1 C5 1.414(8) .
C1 C2 1.422(8) .
C1 C6 1.502(8) .
C1 Fe1 2.095(5) .
C2 C3 1.424(9) .
C2 C7 1.482(9) .
C2 Fe1 2.109(6) .
C3 C4 1.391(9) .
C3 C8 1.516(9) .
C3 Fe1 2.095(6) .
C4 C5 1.436(8) .
C4 C9 1.519(9) .
C4 Fe1 2.109(6) .
C5 C10 1.489(9) .
C5 Fe1 2.105(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 O11 1.152(7) .
C11 Fe1 1.752(6) .
C12 O12 1.168(7) .
C12 Fe1 1.718(6) .
C101 C105 1.414(17) .
C101 C102 1.413(17) .
C101 C106 1.509(16) .
C101 Fe2 2.136(9) .
C102 C103 1.403(16) .
C102 C107 1.508(17) .
C102 Fe2 2.127(10) .
C103 C104 1.387(16) .
C103 C108 1.543(17) .
C103 Fe2 2.099(10) .
C104 C105 1.437(16) .
C104 C109 1.541(16) .
C104 Fe2 2.098(10) .
C105 C110 1.489(17) .
C105 Fe2 2.127(10) .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C106 H10F 0.9800 .
C107 H10G 0.9800 .
C107 H10H 0.9800 .
C107 H10I 0.9800 .
C108 H10J 0.9800 .
C108 H10K 0.9800 .
C108 H10L 0.9800 .
C109 H10M 0.9800 .
C109 H10N 0.9800 .
C109 H10O 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 O111 1.145(15) .
C111 Fe2 1.767(12) .
C112 O112 1.190(14) .
C112 Fe2 1.717(12) .
B1 C141 1.584(11) .
B1 C31 1.622(11) .
B1 C51 1.624(12) .
B1 C21 1.648(7) .
B1 C41 1.650(11) .
B1 C131 1.652(11) .
B1 C151 1.659(10) .
C21 C26 1.402(8) .
C21 C22 1.416(8) .
C22 C23 1.328(8) .
C22 H22 0.9500 .
C23 C24 1.385(8) .
C23 C27 1.494(13) .
C23 C127 1.499(11) .
C24 C25 1.384(8) .
C24 H24 0.9500 .
C25 C26 1.360(7) .
C25 C28 1.486(13) .
C25 C128 1.492(11) .
C26 H26 0.9500 .
C27 F23 1.303(14) .
C27 F22 1.311(14) .
C27 F21 1.339(14) .
C28 F25 1.278(15) .
C28 F26 1.327(15) .
C28 F24 1.333(14) .
C127 F123 1.323(11) .
C127 F121 1.325(10) .
C127 F122 1.326(12) .
C128 F125 1.281(12) .
C128 F126 1.341(12) .
C128 F124 1.342(11) .
C31 C32 1.380(12) .
C31 C36 1.415(12) .
C32 C33 1.352(12) .
C32 H32 0.9500 .
C33 C34 1.377(12) .
C33 C37 1.501(12) .
C34 C35 1.394(12) .
C34 H34 0.9500 .
C35 C36 1.350(11) .
C35 C38 1.491(12) .
C36 H36 0.9500 .
C37 F33 1.283(13) .
C37 F32 1.308(14) .
C37 F31 1.360(14) .
C38 F35 1.297(13) .
C38 F36 1.320(13) .
C38 F34 1.346(12) .
C131 C132 1.393(12) .
C131 C136 1.423(12) .
C132 C133 1.284(12) .
C132 H132 0.9500 .
C133 C134 1.361(13) .
C133 C137 1.480(13) .
C134 C135 1.389(13) .
C134 H134 0.9500 .
C135 C136 1.346(12) .
C135 C138 1.489(13) .
C136 H136 0.9500 .
C137 F133 1.271(13) .
C137 F131 1.306(13) .
C137 F132 1.324(14) .
C138 F135 1.274(14) .
C138 F136 1.310(14) .
C138 F134 1.320(14) .
C41 C46 1.425(12) .
C41 C42 1.430(12) .
C42 C43 1.319(12) .
C42 H42 0.9500 .
C43 C44 1.376(13) .
C43 C47 1.495(12) .
C44 C45 1.380(13) .
C44 H44 0.9500 .
C45 C46 1.338(12) .
C45 C48 1.491(12) .
C46 H46 0.9500 .
C47 F43 1.306(14) .
C47 F41 1.317(13) .
C47 F42 1.338(13) .
C48 F45 1.264(13) .
C48 F44 1.317(14) .
C48 F46 1.341(14) .
C141 C146 1.393(12) .
C141 C142 1.398(12) .
C142 C143 1.339(11) .
C142 H142 0.9500 .
C143 C144 1.373(12) .
C143 C147 1.488(12) .
C144 C145 1.379(12) .
C144 H144 0.9500 .
C145 C146 1.345(12) .
C145 C148 1.493(12) .
C146 H146 0.9500 .
C147 F143 1.293(13) .
C147 F141 1.321(13) .
C147 F142 1.322(13) .
C148 F145 1.292(13) .
C148 F144 1.325(14) .
C148 F146 1.329(15) .
C51 C52 1.392(13) .
C51 C56 1.410(13) .
C52 C53 1.294(12) .
C52 H52 0.9500 .
C53 C54 1.372(13) .
C53 C57 1.485(13) .
C54 C55 1.383(13) .
C54 H54 0.9500 .
C55 C56 1.354(13) .
C55 C58 1.488(13) .
C56 H56 0.9500 .
C57 F53 1.280(14) .
C57 F52 1.317(15) .
C57 F51 1.334(14) .
C58 F55 1.229(14) .
C58 F54 1.326(14) .
C58 F56 1.331(15) .
C151 C152 1.403(10) .
C151 C156 1.422(11) .
C152 C153 1.310(10) .
C152 H152 0.9500 .
C153 C154 1.384(11) .
C153 C157 1.489(11) .
C154 C155 1.381(11) .
C154 H154 0.9500 .
C155 C156 1.318(11) .
C155 C158 1.484(11) .
C156 H156 0.9500 .
C157 F153 1.287(12) .
C157 F152 1.325(12) .
C157 F151 1.330(12) .
C158 F155 1.267(11) .
C158 F156 1.337(13) .
C158 F154 1.342(11) .
