#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:50:06 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345372.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_4345372
loop_
_publ_author_name
'Bhowmik, Susovan'
'Kosa, Monica'
'Mizrahi, Amir'
'Fridman, Natalia'
'Saphier, Magal'
'Stanger, Amnon'
'Gross, Zeev'
_publ_section_title
;
 The Planar Cyclooctatetraene Bridge in Bis-Metallic Macrocycles:
 Isolating or Conjugating?
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2287
_journal_page_last               2296
_journal_paper_doi               10.1021/acs.inorgchem.6b02944
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C84 H22 F30 Ga2 N10, 10 (C5 H5 N)'
_chemical_formula_sum            'C134 H72 F30 Ga2 N20'
_chemical_formula_weight         2671.56
_chemical_name_common            'Gross73 (Susovan)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.33(5)
_cell_angle_beta                 98.49(3)
_cell_angle_gamma                90.73(12)
_cell_formula_units_Z            1
_cell_length_a                   9.22(3)
_cell_length_b                   15.59(6)
_cell_length_c                   20.27(4)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      1.31
_cell_volume                     2863(16)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8717
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+4.4780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                7157
_reflns_number_total             8717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02944_si_002.cif
_cod_data_source_block           Gross73
_cod_original_cell_volume        2862(15)
_cod_database_code               4345372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ga1 Ga 0.54660(6) -0.10998(3) 0.29694(2) 0.03794(18) Uani 1 1 d .
F1 F 0.4026(3) 0.22380(18) 0.28045(14) 0.0531(7) Uani 1 1 d .
F2 F 0.4559(3) 0.38718(18) 0.26460(14) 0.0623(8) Uani 1 1 d .
F3 F 0.7122(4) 0.43579(18) 0.23228(17) 0.0737(9) Uani 1 1 d .
F4 F 0.9220(3) 0.31746(19) 0.21629(17) 0.0681(8) Uani 1 1 d .
F5 F 0.8769(3) 0.15562(17) 0.23765(14) 0.0523(7) Uani 1 1 d .
F6 F 0.3597(3) -0.1670(2) 0.04452(14) 0.0645(8) Uani 1 1 d .
F7 F 0.3471(4) -0.2340(2) -0.08298(14) 0.0771(10) Uani 1 1 d .
F8 F 0.5624(4) -0.3360(2) -0.12000(14) 0.0824(10) Uani 1 1 d .
F9 F 0.7941(4) -0.3653(2) -0.02978(16) 0.0811(10) Uani 1 1 d .
F10 F 0.8129(3) -0.2954(2) 0.09792(13) 0.0609(8) Uani 1 1 d .
F11 F 0.2947(3) 0.4302(2) 0.63216(15) 0.0666(8) Uani 1 1 d .
F12 F 0.3484(5) 0.5818(2) 0.59063(17) 0.0907(12) Uani 1 1 d .
F13 F 0.6070(5) 0.6149(2) 0.55169(18) 0.0955(13) Uani 1 1 d .
F14 F 0.8159(4) 0.4944(2) 0.55640(18) 0.0861(11) Uani 1 1 d .
F15 F 0.7692(3) 0.34610(18) 0.60301(14) 0.0561(7) Uani 1 1 d .
N1 N 0.5436(4) -0.0003(2) 0.34878(15) 0.0330(8) Uani 1 1 d .
N2 N 0.5987(4) -0.0584(2) 0.22252(15) 0.0334(8) Uani 1 1 d .
N3 N 0.4468(4) 0.2265(2) 0.74131(16) 0.0339(8) Uani 1 1 d .
N4 N 0.4965(4) 0.1452(2) 0.62009(16) 0.0338(8) Uani 1 1 d .
N5 N 0.3088(4) -0.1018(2) 0.25273(17) 0.0418(9) Uani 1 1 d .
N6 N 0.2019(4) 0.1128(2) 0.65840(17) 0.0400(9) Uani 1 1 d .
C0AA C 0.5045(4) 0.2988(3) 0.64569(19) 0.0328(9) Uani 1 1 d .
C1 C 0.5227(4) 0.0009(3) 0.41409(19) 0.0318(9) Uani 1 1 d .
C2 C 0.5419(4) 0.0880(2) 0.44428(19) 0.0299(9) Uani 1 1 d .
C3 C 0.5763(4) 0.1356(3) 0.39465(19) 0.0346(9) Uani 1 1 d .
H3 H 0.5957 0.1961 0.3998 0.041 Uiso 1 1 calc R
C4 C 0.5780(4) 0.0795(3) 0.3352(2) 0.0337(9) Uani 1 1 d .
C5 C 0.6108(4) 0.0929(3) 0.2711(2) 0.0349(9) Uani 1 1 d .
C6 C 0.6182(4) 0.0278(3) 0.21870(19) 0.0328(9) Uani 1 1 d .
C7 C 0.6401(5) 0.0372(3) 0.1514(2) 0.0393(10) Uani 1 1 d .
H7 H 0.6566 0.0901 0.1341 0.047 Uiso 1 1 calc R
C8 C 0.6333(5) -0.0419(3) 0.1169(2) 0.0399(10) Uani 1 1 d .
H8 H 0.6446 -0.0546 0.0710 0.048 Uiso 1 1 calc R
C9 C 0.6061(4) -0.1028(3) 0.16101(19) 0.0352(9) Uani 1 1 d .
C10 C 0.5904(4) -0.1926(3) 0.14698(19) 0.0346(9) Uani 1 1 d .
C11 C 0.4322(4) 0.2508(3) 0.80719(19) 0.0337(9) Uani 1 1 d .
C12 C 0.4485(5) 0.3417(3) 0.8189(2) 0.0396(10) Uani 1 1 d .
H12 H 0.4428 0.3761 0.8600 0.048 Uiso 1 1 calc R
C13 C 0.4735(5) 0.3709(3) 0.7615(2) 0.0396(10) Uani 1 1 d .
H13 H 0.4877 0.4297 0.7552 0.048 Uiso 1 1 calc R
C14 C 0.4751(4) 0.2988(3) 0.71144(19) 0.0337(9) Uani 1 1 d .
C16 C 0.5137(4) 0.2245(3) 0.60055(19) 0.0323(9) Uani 1 1 d .
C17 C 0.5331(4) 0.2120(3) 0.53223(19) 0.0334(9) Uani 1 1 d .
H17 H 0.5484 0.2563 0.5052 0.040 Uiso 1 1 calc R
C18 C 0.5261(4) 0.1245(3) 0.51144(18) 0.0297(9) Uani 1 1 d .
C19 C 0.5014(4) 0.0833(2) 0.56813(18) 0.0297(9) Uani 1 1 d .
C20 C 0.6386(5) 0.1830(3) 0.26003(19) 0.0337(9) Uani 1 1 d .
C21 C 0.5346(5) 0.2452(3) 0.2665(2) 0.0385(10) Uani 1 1 d .
C22 C 0.5598(5) 0.3292(3) 0.2584(2) 0.0431(11) Uani 1 1 d .
C23 C 0.6897(6) 0.3538(3) 0.2417(2) 0.0500(12) Uani 1 1 d .
C24 C 0.7948(5) 0.2943(3) 0.2335(2) 0.0466(11) Uani 1 1 d .
C25 C 0.7690(5) 0.2109(3) 0.2435(2) 0.0398(10) Uani 1 1 d .
C26 C 0.5870(5) -0.2290(3) 0.0761(2) 0.0370(10) Uani 1 1 d .
C27 C 0.4706(5) -0.2146(3) 0.0276(2) 0.0433(11) Uani 1 1 d .
C28 C 0.4630(6) -0.2487(3) -0.0377(2) 0.0529(13) Uani 1 1 d .
C29 C 0.5701(6) -0.3000(3) -0.0563(2) 0.0551(13) Uani 1 1 d .
C30 C 0.6884(6) -0.3157(3) -0.0106(2) 0.0540(13) Uani 1 1 d .
C31 C 0.6951(5) -0.2799(3) 0.0545(2) 0.0432(11) Uani 1 1 d .
C32 C 0.5307(5) 0.3825(3) 0.6208(2) 0.0376(10) Uani 1 1 d .
C33 C 0.4267(6) 0.4447(3) 0.6161(2) 0.0464(12) Uani 1 1 d .
C34 C 0.4531(7) 0.5232(3) 0.5934(2) 0.0595(15) Uani 1 1 d .
C35 C 0.5854(8) 0.5386(3) 0.5741(2) 0.0615(15) Uani 1 1 d .
C36 C 0.6888(6) 0.4786(3) 0.5762(2) 0.0551(13) Uani 1 1 d .
C37 C 0.6619(5) 0.4020(3) 0.6001(2) 0.0438(11) Uani 1 1 d .
C38 C 0.2402(6) -0.0294(4) 0.2577(4) 0.082(2) Uani 1 1 d .
H38 H 0.2909 0.0194 0.2835 0.098 Uiso 1 1 calc R
C39 C 0.0989(8) -0.0198(5) 0.2278(6) 0.122(3) Uani 1 1 d .
H39 H 0.0524 0.0340 0.2340 0.146 Uiso 1 1 calc R
C40 C 0.0264(7) -0.0880(6) 0.1892(4) 0.101(3) Uani 1 1 d .
H40 H -0.0711 -0.0832 0.1672 0.121 Uiso 1 1 calc R
C41 C 0.0953(7) -0.1611(5) 0.1831(4) 0.096(2) Uani 1 1 d .
H41 H 0.0476 -0.2100 0.1561 0.115 Uiso 1 1 calc R
C42 C 0.2364(6) -0.1671(4) 0.2157(3) 0.0681(16) Uani 1 1 d .
H42 H 0.2831 -0.2210 0.2111 0.082 Uiso 1 1 calc R
C43 C 0.1241(5) 0.1808(3) 0.6716(3) 0.0591(14) Uani 1 1 d .
H43 H 0.1722 0.2287 0.6998 0.071 Uiso 1 1 calc R
C44 C -0.0223(6) 0.1872(4) 0.6475(3) 0.0728(17) Uani 1 1 d .
H44 H -0.0733 0.2379 0.6592 0.087 Uiso 1 1 calc R
C45 C -0.0918(6) 0.1207(4) 0.6071(3) 0.0706(16) Uani 1 1 d .
H45 H -0.1926 0.1235 0.5890 0.085 Uiso 1 1 calc R
C46 C -0.0149(7) 0.0494(5) 0.5927(4) 0.087(2) Uani 1 1 d .
H46 H -0.0609 0.0013 0.5641 0.105 Uiso 1 1 calc R
C47 C 0.1309(6) 0.0474(4) 0.6200(3) 0.0681(16) Uani 1 1 d .
H47 H 0.1828 -0.0037 0.6106 0.082 Uiso 1 1 calc R
N10 N 0.0086(9) 0.3017(6) 0.3762(4) 0.139(3) Uani 1 1 d .
C63 C -0.0282(12) 0.3165(9) 0.4376(6) 0.163(5) Uani 1 1 d .
H63 H -0.1104 0.3513 0.4429 0.196 Uiso 1 1 calc R
C64 C 0.0423(12) 0.2858(9) 0.4924(5) 0.156(5) Uani 1 1 d .
H64 H 0.0225 0.3060 0.5360 0.187 Uiso 1 1 calc R
C65 C 0.1428(10) 0.2248(8) 0.4833(6) 0.139(4) Uani 1 1 d .
H65 H 0.1885 0.1972 0.5201 0.167 Uiso 1 1 calc R
C66 C 0.1769(9) 0.2041(6) 0.4223(6) 0.118(3) Uani 1 1 d .
H66 H 0.2472 0.1614 0.4152 0.142 Uiso 1 1 calc R
C67 C 0.1106(10) 0.2443(8) 0.3697(5) 0.128(3) Uani 1 1 d .
H67 H 0.1392 0.2303 0.3267 0.154 Uiso 1 1 calc R
N8 N 0.6726(8) 0.4734(5) 0.0429(5) 0.131(3) Uani 1 1 d .
C53 C 0.6465(8) 0.4311(5) -0.0201(4) 0.088(2) Uani 1 1 d .
H53 H 0.5533 0.4336 -0.0470 0.106 Uiso 1 1 calc R
C54 C 0.7477(7) 0.3885(5) -0.0424(4) 0.087(2) Uani 1 1 d .
H54 H 0.7316 0.3623 -0.0875 0.105 Uiso 1 1 calc R
C55 C 0.8751(9) 0.3793(8) -0.0051(4) 0.158(5) Uani 1 1 d .
H55 H 0.9481 0.3453 -0.0229 0.189 Uiso 1 1 calc R
C56 C 0.9014(10) 0.4187(8) 0.0588(5) 0.160(5) Uani 1 1 d .
H56 H 0.9915 0.4107 0.0866 0.192 Uiso 1 1 calc R
C57 C 0.8026(8) 0.4677(5) 0.0821(4) 0.088(2) Uani 1 1 d .
H57 H 0.8219 0.4986 0.1257 0.106 Uiso 1 1 calc R
N9 N 0.1560(11) 0.1784(7) 0.1336(4) 0.154(3) Uani 1 1 d .
C58 C 0.0404(10) 0.1809(7) 0.0887(5) 0.121(3) Uani 1 1 d .
H58 H -0.0411 0.2138 0.0989 0.146 Uiso 1 1 calc R
C59 C 0.0370(13) 0.1360(9) 0.0268(5) 0.164(5) Uani 1 1 d .
H59 H -0.0438 0.1401 -0.0076 0.196 Uiso 1 1 calc R
C60 C 0.1498(14) 0.0858(8) 0.0155(6) 0.153(5) Uani 1 1 d .
H60 H 0.1502 0.0537 -0.0271 0.184 Uiso 1 1 calc R
C61 C 0.2572(10) 0.0818(6) 0.0631(8) 0.129(4) Uani 1 1 d .
H61 H 0.3339 0.0433 0.0559 0.155 Uiso 1 1 calc R
C62 C 0.2646(9) 0.1277(7) 0.1198(5) 0.122(3) Uani 1 1 d .
H62 H 0.3492 0.1256 0.1526 0.147 Uiso 1 1 calc R
N7 N 0.1382(10) 0.4757(6) 0.2487(7) 0.159(4) Uani 1 1 d .
C48 C 0.1741(9) 0.5319(8) 0.1992(6) 0.125(4) Uani 1 1 d .
H48 H 0.2450 0.5143 0.1712 0.150 Uiso 1 1 calc R
C49 C 0.1119(8) 0.6035(5) 0.1932(4) 0.0819(19) Uani 1 1 d .
H49 H 0.1371 0.6402 0.1620 0.098 Uiso 1 1 calc R
C50 C 0.0143(8) 0.6252(4) 0.2305(4) 0.0833(19) Uani 1 1 d .
H50 H -0.0287 0.6796 0.2257 0.100 Uiso 1 1 calc R
C51 C -0.0318(9) 0.5806(5) 0.2740(4) 0.088(2) Uani 1 1 d .
H51 H -0.1084 0.6011 0.2976 0.106 Uiso 1 1 calc R
C52 C 0.0292(10) 0.5062(6) 0.2849(4) 0.099(2) Uani 1 1 d .
H52 H -0.0016 0.4737 0.3176 0.119 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N3 Ga1 N2 96.6(2) 2_656 .
N3 Ga1 N1 170.88(14) 2_656 .
N2 Ga1 N1 91.9(3) . .
N3 Ga1 N4 91.7(2) 2_656 2_656
N2 Ga1 N4 171.15(14) . 2_656
N1 Ga1 N4 79.6(2) . 2_656
N3 Ga1 N5 91.78(19) 2_656 .
N2 Ga1 N5 88.67(19) . .
N1 Ga1 N5 91.66(19) . .
N4 Ga1 N5 94.08(18) 2_656 .
N3 Ga1 N6 89.88(18) 2_656 2_656
N2 Ga1 N6 89.33(18) . 2_656
N1 Ga1 N6 86.98(18) . 2_656
N4 Ga1 N6 87.69(18) 2_656 2_656
N5 Ga1 N6 177.54(13) . 2_656
C4 N1 C1 110.7(3) . .
C4 N1 Ga1 130.8(3) . .
C1 N1 Ga1 117.8(3) . .
C6 N2 C9 109.0(4) . .
C6 N2 Ga1 126.6(3) . .
C9 N2 Ga1 124.1(3) . .
C11 N3 C14 109.2(4) . .
C11 N3 Ga1 124.1(3) . 2_656
C14 N3 Ga1 126.2(3) . 2_656
C16 N4 C19 110.4(4) . .
C16 N4 Ga1 131.4(3) . 2_656
C19 N4 Ga1 118.0(3) . 2_656
C38 N5 C42 116.4(5) . .
C38 N5 Ga1 121.5(4) . .
C42 N5 Ga1 121.9(4) . .
C43 N6 C47 116.0(5) . .
C43 N6 Ga1 121.0(3) . 2_656
C47 N6 Ga1 123.0(4) . 2_656
C14 C0AA C16 125.0(4) . .
C14 C0AA C32 118.6(4) . .
C16 C0AA C32 116.3(4) . .
N1 C1 C2 107.6(4) . .
N1 C1 C19 112.3(3) . 2_656
C2 C1 C19 139.9(4) . 2_656
C3 C2 C1 105.9(4) . .
C3 C2 C18 124.3(4) . .
C1 C2 C18 129.8(4) . .
C2 C3 C4 108.9(4) . .
C2 C3 H3 125.6 . .
C4 C3 H3 125.6 . .
N1 C4 C3 106.9(4) . .
N1 C4 C5 120.4(4) . .
C3 C4 C5 132.6(4) . .
C6 C5 C4 125.0(4) . .
C6 C5 C20 118.7(4) . .
C4 C5 C20 116.3(4) . .
N2 C6 C5 124.9(4) . .
N2 C6 C7 107.1(3) . .
C5 C6 C7 127.9(4) . .
C8 C7 C6 108.2(4) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
C7 C8 C9 107.9(4) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N2 C9 C10 124.1(4) . .
N2 C9 C8 107.8(4) . .
C10 C9 C8 128.0(4) . .
C9 C10 C11 126.1(4) . 2_656
C9 C10 C26 116.8(4) . .
C11 C10 C26 116.9(4) 2_656 .
N3 C11 C10 124.0(4) . 2_656
N3 C11 C12 107.7(4) . .
C10 C11 C12 128.2(4) 2_656 .
C13 C12 C11 108.0(4) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 108.7(5) . .
C12 C13 H13 125.6 . .
C14 C13 H13 125.6 . .
N3 C14 C0AA 125.4(4) . .
N3 C14 C13 106.3(4) . .
C0AA C14 C13 128.2(4) . .
N4 C16 C0AA 120.1(4) . .
N4 C16 C17 106.9(4) . .
C0AA C16 C17 132.9(4) . .
C18 C17 C16 108.6(4) . .
C18 C17 H17 125.7 . .
C16 C17 H17 125.7 . .
C17 C18 C19 106.0(4) . .
C17 C18 C2 123.7(4) . .
C19 C18 C2 130.2(4) . .
N4 C19 C18 108.1(4) . .
N4 C19 C1 112.1(4) . 2_656
C18 C19 C1 139.8(3) . 2_656
C25 C20 C21 115.8(4) . .
C25 C20 C5 122.5(4) . .
C21 C20 C5 121.7(4) . .
F1 C21 C22 117.2(4) . .
F1 C21 C20 120.3(4) . .
C22 C21 C20 122.5(5) . .
F2 C22 C23 119.7(5) . .
F2 C22 C21 120.6(5) . .
C23 C22 C21 119.7(4) . .
F3 C23 C22 119.3(5) . .
F3 C23 C24 120.7(5) . .
C22 C23 C24 119.9(5) . .
F4 C24 C25 120.0(4) . .
F4 C24 C23 120.4(5) . .
C25 C24 C23 119.6(5) . .
F5 C25 C24 117.6(5) . .
F5 C25 C20 119.9(4) . .
C24 C25 C20 122.5(4) . .
C31 C26 C27 115.9(4) . .
C31 C26 C10 123.2(4) . .
C27 C26 C10 120.9(4) . .
F6 C27 C28 117.9(4) . .
F6 C27 C26 119.9(4) . .
C28 C27 C26 122.3(4) . .
F7 C28 C29 119.9(5) . .
F7 C28 C27 120.3(5) . .
C29 C28 C27 119.7(4) . .
F8 C29 C28 120.6(5) . .
F8 C29 C30 119.0(5) . .
C28 C29 C30 120.4(4) . .
F9 C30 C29 119.9(4) . .
F9 C30 C31 121.2(5) . .
C29 C30 C31 118.9(5) . .
F10 C31 C30 117.6(4) . .
F10 C31 C26 119.6(4) . .
C30 C31 C26 122.8(4) . .
C33 C32 C37 116.0(5) . .
C33 C32 C0AA 122.6(5) . .
C37 C32 C0AA 121.4(4) . .
F11 C33 C32 120.3(5) . .
F11 C33 C34 117.6(4) . .
C32 C33 C34 122.1(5) . .
F12 C34 C35 121.5(6) . .
F12 C34 C33 119.5(6) . .
C35 C34 C33 119.0(5) . .
F13 C35 C36 121.6(6) . .
F13 C35 C34 117.6(6) . .
C36 C35 C34 120.8(5) . .
F14 C36 C35 119.9(5) . .
F14 C36 C37 120.7(5) . .
C35 C36 C37 119.4(6) . .
F15 C37 C36 116.9(5) . .
F15 C37 C32 120.4(4) . .
C36 C37 C32 122.7(5) . .
N5 C38 C39 123.7(7) . .
N5 C38 H38 118.2 . .
C39 C38 H38 118.2 . .
C40 C39 C38 118.9(7) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C41 C40 C39 117.9(7) . .
C41 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
C40 C41 C42 120.3(7) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
N5 C42 C41 122.8(6) . .
N5 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
N6 C43 C44 124.3(5) . .
N6 C43 H43 117.8 . .
C44 C43 H43 117.8 . .
C45 C44 C43 118.8(6) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C44 C45 C46 118.3(6) . .
C44 C45 H45 120.8 . .
C46 C45 H45 120.8 . .
C45 C46 C47 119.3(6) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
N6 C47 C46 123.2(6) . .
N6 C47 H47 118.4 . .
C46 C47 H47 118.4 . .
C67 N10 C63 115.2(8) . .
C64 C63 N10 124.8(10) . .
C64 C63 H63 117.6 . .
N10 C63 H63 117.6 . .
C63 C64 C65 117.5(10) . .
C63 C64 H64 121.2 . .
C65 C64 H64 121.2 . .
C66 C65 C64 119.2(9) . .
C66 C65 H65 120.4 . .
C64 C65 H65 120.4 . .
C65 C66 C67 119.9(9) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.1 . .
N10 C67 C66 122.6(9) . .
N10 C67 H67 118.7 . .
C66 C67 H67 118.7 . .
C57 N8 C53 120.8(7) . .
C54 C53 N8 119.0(7) . .
C54 C53 H53 120.5 . .
N8 C53 H53 120.5 . .
C53 C54 C55 122.2(8) . .
C53 C54 H54 118.9 . .
C55 C54 H54 118.9 . .
C54 C55 C56 119.6(8) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C57 C56 C55 119.9(8) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 N8 118.4(8) . .
C56 C57 H57 120.8 . .
N8 C57 H57 120.8 . .
C58 N9 C62 119.2(9) . .
N9 C58 C59 119.5(9) . .
N9 C58 H58 120.3 . .
C59 C58 H58 120.3 . .
C60 C59 C58 118.7(9) . .
C60 C59 H59 120.7 . .
C58 C59 H59 120.7 . .
C61 C60 C59 119.1(9) . .
C61 C60 H60 120.5 . .
C59 C60 H60 120.5 . .
C62 C61 C60 122.3(9) . .
C62 C61 H61 118.9 . .
C60 C61 H61 118.9 . .
C61 C62 N9 121.0(9) . .
C61 C62 H62 119.5 . .
N9 C62 H62 119.5 . .
C52 N7 C48 114.5(8) . .
C49 C48 N7 121.1(9) . .
C49 C48 H48 119.5 . .
N7 C48 H48 119.5 . .
C48 C49 C50 118.5(9) . .
C48 C49 H49 120.8 . .
C50 C49 H49 120.8 . .
C49 C50 C51 126.8(8) . .
C49 C50 H50 116.6 . .
C51 C50 H50 116.6 . .
C50 C51 C52 119.1(8) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C51 C52 N7 120.0(9) . .
C51 C52 H52 120.0 . .
N7 C52 H52 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N3 1.901(7) 2_656
Ga1 N2 1.904(5) .
Ga1 N1 1.909(7) .
Ga1 N4 1.919(5) 2_656
Ga1 N5 2.252(7) .
Ga1 N6 2.364(7) 2_656
F1 C21 1.335(6) .
F2 C22 1.335(6) .
F3 C23 1.332(7) .
F4 C24 1.328(6) .
F5 C25 1.334(6) .
F6 C27 1.334(6) .
F7 C28 1.341(6) .
F8 C29 1.341(6) .
F9 C30 1.328(6) .
F10 C31 1.336(6) .
F11 C33 1.328(7) .
F12 C34 1.337(7) .
F13 C35 1.341(7) .
F14 C36 1.322(7) .
F15 C37 1.325(6) .
N1 C4 1.347(7) .
N1 C1 1.364(6) .
N2 C6 1.367(8) .
N2 C9 1.369(6) .
N3 C11 1.374(6) .
N3 C14 1.376(7) .
N3 Ga1 1.901(7) 2_656
N4 C16 1.353(7) .
N4 C19 1.355(6) .
N4 Ga1 1.919(5) 2_656
N5 C38 1.302(8) .
N5 C42 1.309(7) .
N6 C43 1.312(7) .
N6 C47 1.316(7) .
N6 Ga1 2.364(7) 2_656
C0AA C14 1.399(6) .
C0AA C16 1.406(7) .
C0AA C32 1.480(8) .
C1 C2 1.423(7) .
C1 C19 1.423(8) 2_656
C2 C3 1.384(6) .
C2 C18 1.445(6) .
C3 C4 1.410(6) .
C3 H3 0.9500 .
C4 C5 1.414(6) .
C5 C6 1.396(7) .
C5 C20 1.472(8) .
C6 C7 1.430(6) .
C7 C8 1.345(7) .
C7 H7 0.9500 .
C8 C9 1.419(7) .
C8 H8 0.9500 .
C9 C10 1.400(8) .
C10 C11 1.403(7) 2_656
C10 C26 1.480(6) .
C11 C10 1.403(7) 2_656
C11 C12 1.414(8) .
C12 C13 1.344(7) .
C12 H12 0.9500 .
C13 C14 1.431(7) .
C13 H13 0.9500 .
C16 C17 1.415(6) .
C17 C18 1.381(8) .
C17 H17 0.9500 .
C18 C19 1.422(6) .
C19 C1 1.423(8) 2_656
C20 C25 1.372(7) .
C20 C21 1.382(7) .
C21 C22 1.360(8) .
C22 C23 1.352(8) .
C23 C24 1.365(8) .
C24 C25 1.361(8) .
C26 C31 1.373(7) .
C26 C27 1.382(6) .
C27 C28 1.363(7) .
C28 C29 1.349(8) .
C29 C30 1.366(8) .
C30 C31 1.367(7) .
C32 C33 1.374(7) .
C32 C37 1.378(7) .
C33 C34 1.386(9) .
C34 C35 1.360(9) .
C35 C36 1.344(9) .
C36 C37 1.371(8) .
C38 C39 1.370(10) .
C38 H38 0.9500 .
C39 C40 1.355(12) .
C39 H39 0.9500 .
C40 C41 1.314(11) .
C40 H40 0.9500 .
C41 C42 1.378(9) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.375(8) .
C43 H43 0.9500 .
C44 C45 1.341(9) .
C44 H44 0.9500 .
C45 C46 1.354(9) .
C45 H45 0.9500 .
C46 C47 1.377(8) .
C46 H46 0.9500 .
C47 H47 0.9500 .
N10 C67 1.316(12) .
N10 C63 1.335(13) .
C63 C64 1.341(13) .
C63 H63 0.9500 .
C64 C65 1.353(14) .
C64 H64 0.9500 .
C65 C66 1.326(13) .
C65 H65 0.9500 .
C66 C67 1.367(13) .
C66 H66 0.9500 .
C67 H67 0.9500 .
N8 C57 1.346(10) .
N8 C53 1.357(11) .
C53 C54 1.260(9) .
C53 H53 0.9500 .
C54 C55 1.317(10) .
C54 H54 0.9500 .
C55 C56 1.359(11) .
C55 H55 0.9500 .
C56 C57 1.303(10) .
C56 H56 0.9500 .
C57 H57 0.9500 .
N9 C58 1.299(11) .
N9 C62 1.327(11) .
C58 C59 1.363(13) .
C58 H58 0.9500 .
C59 C60 1.341(14) .
C59 H59 0.9500 .
C60 C61 1.282(14) .
C60 H60 0.9500 .
C61 C62 1.278(14) .
C61 H61 0.9500 .
C62 H62 0.9500 .
N7 C52 1.389(13) .
N7 C48 1.473(15) .
C48 C49 1.271(13) .
C48 H48 0.9500 .
C49 C50 1.282(9) .
C49 H49 0.9500 .
C50 C51 1.296(10) .
C50 H50 0.9500 .
C51 C52 1.321(12) .
C51 H51 0.9500 .
C52 H52 0.9500 .
