#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000558.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_7000558
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 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
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.57(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.859(6)
_cell_length_b                   24.674(9)
_cell_length_c                   19.224(9)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5976(5)
_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      103(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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47030
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.23
_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    0.934
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.519(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         19764
_refine_ls_number_restraints     626
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                9953
_reflns_number_total             19764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815319a.txt
_cod_data_source_block           2
_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      'P 21'
_cod_database_code               7000558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_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'
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 . . ?
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 . ?
