#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:54:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233185 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/86/4348613.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_4348613
loop_
_publ_author_name
'Ooi, Shota'
'Tanaka, Takayuki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Metal Complexes of meso-meso Linked Corrole Dimers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8920
_journal_page_last               8927
_journal_paper_doi               10.1021/acs.inorgchem.6b01422
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(C72 H26 F20 Ga2 N10), 0.5(C7 H16)'
_chemical_formula_sum            'C39.5 H21 F10 Ga N5'
_chemical_formula_weight         825.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.057(4)
_cell_length_b                   18.057(4)
_cell_length_c                   22.425(6)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.3
_cell_volume                     7312(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.996
_diffrn_reflns_theta_max         65.996
_diffrn_reflns_theta_min         7.621
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 2154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5154
_reflns_number_total             6350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            revised-10Ga.cif
_cod_data_source_block           150515t2
_cod_original_cell_volume        7312(4)
_cod_original_formula_sum        'C39.50 H21 F10 Ga N5'
_cod_database_code               4348613
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3426(3) 0.1637(3) 0.1233(3) 0.0405(13) Uani 1 1 d . . . . .
C2 C 0.3653(4) 0.0928(4) 0.1019(3) 0.0443(15) Uani 1 1 d . . . . .
H1 H 0.3414 0.0468 0.1091 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4285(4) 0.1038(4) 0.0687(3) 0.0479(16) Uani 1 1 d . . . . .
H2 H 0.4556 0.0667 0.0482 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4460(4) 0.1807(3) 0.0707(3) 0.0435(15) Uani 1 1 d . . . . .
C5 C 0.5061(4) 0.2218(4) 0.0497(3) 0.0463(16) Uani 1 1 d . . . . .
C6 C 0.5185(4) 0.2966(4) 0.0649(3) 0.0473(16) Uani 1 1 d . . . . .
C7 C 0.5803(4) 0.3419(4) 0.0473(3) 0.0548(18) Uani 1 1 d . . . . .
H3 H 0.6192 0.3277 0.0212 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5729(4) 0.4072(4) 0.0742(3) 0.0570(18) Uani 1 1 d . . . . .
H4 H 0.6064 0.4475 0.0705 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5077(4) 0.4076(4) 0.1093(3) 0.0499(16) Uani 1 1 d . . . . .
C10 C 0.4804(4) 0.4635(4) 0.1452(3) 0.0504(16) Uani 1 1 d . . . . .
C11 C 0.4168(4) 0.4579(4) 0.1820(3) 0.0519(17) Uani 1 1 d . . . . .
C12 C 0.3880(5) 0.5125(4) 0.2223(3) 0.0589(19) Uani 1 1 d . . . . .
H5 H 0.4081 0.5604 0.2291 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3281(5) 0.4843(4) 0.2486(3) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.2985 0.5087 0.2776 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3157(4) 0.4112(4) 0.2259(3) 0.0503(17) Uani 1 1 d . . . . .
C15 C 0.2592(4) 0.3618(4) 0.2414(3) 0.0496(16) Uani 1 1 d . . . . .
C16 C 0.2525(4) 0.2904(4) 0.2171(3) 0.0448(15) Uani 1 1 d . . . . .
C17 C 0.2107(4) 0.2272(4) 0.2355(3) 0.0470(16) Uani 1 1 d . . . . .
H7 H 0.1730 0.2263 0.2651 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2350(4) 0.1680(4) 0.2025(3) 0.0478(16) Uani 1 1 d . . . . .
H8 H 0.2181 0.1184 0.2060 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2891(4) 0.1935(4) 0.1624(3) 0.0438(15) Uani 1 1 d . . . . .
N1 N 0.3919(3) 0.2146(3) 0.1024(2) 0.0420(12) Uani 1 1 d . . . . .
N2 N 0.4748(3) 0.3390(3) 0.1016(2) 0.0476(13) Uani 1 1 d . . . . .
N3 N 0.3711(3) 0.3971(3) 0.1845(2) 0.0460(13) Uani 1 1 d . . . . .
N4 N 0.2975(3) 0.2678(3) 0.1721(2) 0.0448(13) Uani 1 1 d . . . . .
Ga1 Ga 0.37425(5) 0.31725(4) 0.12637(3) 0.0431(2) Uani 1 1 d . . . . .
N5 N 0.3169(3) 0.3746(3) 0.0626(2) 0.0468(14) Uani 1 1 d . . . . .
C20 C 0.3512(4) 0.4077(4) 0.0177(3) 0.0486(16) Uani 1 1 d . . . . .
H9 H 0.4014 0.3956 0.0098 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3158(5) 0.4599(4) -0.0182(3) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.3415 0.4841 -0.0496 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2421(6) 0.4754(5) -0.0069(4) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.2162 0.5106 -0.0306 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2066(5) 0.4391(5) 0.0393(4) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.1557 0.4482 0.0473 0.081 Uiso 1 1 calc R U . . .
C24 C 0.2453(4) 0.3907(5) 0.0725(3) 0.0579(19) Uani 1 1 d . . . . .
H13 H 0.2208 0.3667 0.1046 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5631(4) 0.1837(4) 0.0125(3) 0.0462(16) Uani 1 1 d . . . . .
C26 C 0.5686(4) 0.1969(4) -0.0489(3) 0.0562(19) Uani 1 1 d . . . . .
C27 C 0.6206(5) 0.1634(5) -0.0836(4) 0.060(2) Uani 1 1 d . . . . .
C28 C 0.6715(4) 0.1152(4) -0.0584(3) 0.0545(18) Uani 1 1 d . . . . .
C29 C 0.6674(4) 0.1000(4) 0.0018(3) 0.0508(16) Uani 1 1 d . . . . .
C30 C 0.6140(4) 0.1347(4) 0.0358(3) 0.0480(16) Uani 1 1 d . . . . .
F1 F 0.5213(3) 0.2434(3) -0.07464(19) 0.0798(15) Uani 1 1 d . . . . .
F2 F 0.6252(3) 0.1794(3) -0.1421(2) 0.0886(18) Uani 1 1 d . . . . .
F3 F 0.7226(3) 0.0832(3) -0.0926(2) 0.0704(12) Uani 1 1 d . . . . .
F4 F 0.7160(3) 0.0542(2) 0.0264(2) 0.0684(12) Uani 1 1 d . . . . .
F5 F 0.6123(3) 0.1190(2) 0.09450(17) 0.0672(12) Uani 1 1 d . . . . .
C31 C 0.2033(5) 0.3837(4) 0.2868(3) 0.058(2) Uani 1 1 d . . . . .
C32 C 0.1286(5) 0.3841(5) 0.2741(4) 0.067(2) Uani 1 1 d . . . . .
C33 C 0.0748(6) 0.4027(5) 0.3166(5) 0.082(3) Uani 1 1 d . . . . .
C34 C 0.0974(7) 0.4219(5) 0.3730(5) 0.084(3) Uani 1 1 d . . . . .
C35 C 0.1715(7) 0.4234(4) 0.3871(3) 0.077(3) Uani 1 1 d . . . . .
C36 C 0.2218(5) 0.4032(4) 0.3449(3) 0.060(2) Uani 1 1 d . . . . .
F6 F 0.1055(3) 0.3683(3) 0.2193(2) 0.0795(14) Uani 1 1 d . . . . .
F7 F 0.0031(4) 0.4020(4) 0.3020(3) 0.116(2) Uani 1 1 d . . . . .
F8 F 0.0467(5) 0.4381(4) 0.4147(3) 0.121(3) Uani 1 1 d . . . . .
F9 F 0.1915(4) 0.4413(3) 0.4427(2) 0.098(2) Uani 1 1 d . . . . .
F10 F 0.2926(3) 0.4019(3) 0.36211(18) 0.0746(13) Uani 1 1 d . . . . .
C50 C 0.0242(19) 0.509(2) 0.1241(16) 0.155(11) Uani 0.5 1 d D U P A -1
H30 H 0.0644 0.5361 0.1432 0.233 Uiso 0.5 1 calc R U P A -1
H31 H 0.0448 0.4749 0.0940 0.233 Uiso 0.5 1 calc R U P A -1
H32 H -0.0100 0.5433 0.1049 0.233 Uiso 0.5 1 calc R U P A -1
C52 C -0.0779(19) 0.4227(19) 0.1401(17) 0.190(9) Uani 0.5 1 d D U P A -1
H17 H -0.0820 0.4385 0.0979 0.228 Uiso 0.5 1 calc R U P A -1
H18 H -0.0669 0.3690 0.1408 0.228 Uiso 0.5 1 calc R U P A -1
C51 C -0.017(2) 0.465(2) 0.1701(18) 0.196(10) Uani 0.5 1 d D U P A -1
H19 H -0.0373 0.4981 0.2008 0.236 Uiso 0.5 1 calc R U P A -1
H20 H 0.0176 0.4295 0.1899 0.236 Uiso 0.5 1 calc R U P A -1
C53 C -0.1434(16) 0.4362(17) 0.1691(19) 0.183(8) Uani 0.5 1 d D U P A -1
H21 H -0.1827 0.4428 0.1388 0.219 Uiso 0.5 1 calc R U P A -1
H22 H -0.1386 0.4837 0.1910 0.219 Uiso 0.5 1 calc R U P A -1
C56 C -0.2749(17) 0.3026(15) 0.2279(16) 0.156(10) Uani 0.5 1 d D U P A -1
H33 H -0.3181 0.2772 0.2110 0.235 Uiso 0.5 1 calc R U P A -1
H34 H -0.2424 0.2662 0.2470 0.235 Uiso 0.5 1 calc R U P A -1
H35 H -0.2915 0.3388 0.2576 0.235 Uiso 0.5 1 calc R U P A -1
C54 C -0.1681(16) 0.3784(18) 0.2121(14) 0.165(8) Uani 0.5 1 d D U P A -1
H26 H -0.1848 0.4006 0.2501 0.198 Uiso 0.5 1 calc R U P A -1
H27 H -0.1282 0.3422 0.2203 0.198 Uiso 0.5 1 calc R U P A -1
C55 C -0.2328(15) 0.3423(15) 0.1783(14) 0.139(7) Uani 0.5 1 d D U P A -1
H28 H -0.2641 0.3800 0.1587 0.167 Uiso 0.5 1 calc R U P A -1
H29 H -0.2146 0.3068 0.1480 0.167 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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_3
N1 C1 C19 113.8(6) .
N1 C1 C2 107.5(6) .
C19 C1 C2 138.4(6) .
C3 C2 C1 106.9(6) .
C3 C2 H1 126.6 .
C1 C2 H1 126.6 .
C2 C3 C4 107.9(6) .
C2 C3 H2 126.0 .
C4 C3 H2 126.0 .
N1 C4 C5 119.9(6) .
N1 C4 C3 107.3(6) .
C5 C4 C3 132.7(7) .
C4 C5 C6 123.3(6) .
C4 C5 C25 118.8(6) .
C6 C5 C25 117.8(6) .
N2 C6 C5 125.9(6) .
N2 C6 C7 107.1(6) .
C5 C6 C7 126.9(7) .
C8 C7 C6 107.5(7) .
C8 C7 H3 126.2 .
C6 C7 H3 126.2 .
C7 C8 C9 109.9(6) .
C7 C8 H4 125.1 .
C9 C8 H4 125.1 .
C10 C9 N2 125.0(6) .
C10 C9 C8 128.6(6) .
N2 C9 C8 106.4(6) .
C9 C10 C11 125.2(7) .
C9 C10 C10 118.4(7) 2_665
C11 C10 C10 116.4(7) 2_665
N3 C11 C10 124.5(7) .
N3 C11 C12 107.8(6) .
C10 C11 C12 127.7(7) .
C13 C12 C11 108.1(7) .
C13 C12 H5 125.9 .
C11 C12 H5 125.9 .
C12 C13 C14 108.7(7) .
C12 C13 H6 125.6 .
C14 C13 H6 125.6 .
N3 C14 C15 125.1(6) .
N3 C14 C13 107.1(6) .
C15 C14 C13 127.8(7) .
C14 C15 C16 123.5(7) .
C14 C15 C31 119.7(7) .
C16 C15 C31 116.8(6) .
N4 C16 C15 120.8(6) .
N4 C16 C17 106.9(6) .
C15 C16 C17 131.8(6) .
C18 C17 C16 107.3(6) .
C18 C17 H7 126.4 .
C16 C17 H7 126.4 .
C17 C18 C19 108.2(6) .
C17 C18 H8 125.9 .
C19 C18 H8 125.9 .
N4 C19 C18 107.3(6) .
N4 C19 C1 113.4(6) .
C18 C19 C1 138.4(7) .
C4 N1 C1 110.3(5) .
C4 N1 Ga1 133.7(5) .
C1 N1 Ga1 116.0(4) .
C6 N2 C9 109.0(6) .
C6 N2 Ga1 126.7(5) .
C9 N2 Ga1 123.2(5) .
C11 N3 C14 108.2(6) .
C11 N3 Ga1 123.2(5) .
C14 N3 Ga1 127.3(5) .
C16 N4 C19 110.2(6) .
C16 N4 Ga1 133.0(5) .
C19 N4 Ga1 116.6(4) .
N2 Ga1 N4 155.9(2) .
N2 Ga1 N3 93.9(2) .
N4 Ga1 N3 88.1(2) .
N2 Ga1 N1 87.7(2) .
N4 Ga1 N1 80.0(2) .
N3 Ga1 N1 153.1(2) .
N2 Ga1 N5 99.9(2) .
N4 Ga1 N5 103.9(2) .
N3 Ga1 N5 94.5(2) .
N1 Ga1 N5 111.7(2) .
C20 N5 C24 118.5(6) .
C20 N5 Ga1 121.6(5) .
C24 N5 Ga1 118.7(5) .
N5 C20 C21 122.0(8) .
N5 C20 H9 119.0 .
C21 C20 H9 119.0 .
C22 C21 C20 118.2(7) .
C22 C21 H10 120.9 .
C20 C21 H10 120.9 .
C21 C22 C23 119.2(8) .
C21 C22 H11 120.4 .
C23 C22 H11 120.4 .
C24 C23 C22 118.8(9) .
C24 C23 H12 120.6 .
C22 C23 H12 120.6 .
C23 C24 N5 123.4(8) .
C23 C24 H13 118.3 .
N5 C24 H13 118.3 .
C30 C25 C26 115.7(6) .
C30 C25 C5 123.0(6) .
C26 C25 C5 121.3(6) .
F1 C26 C27 118.4(6) .
F1 C26 C25 119.3(6) .
C27 C26 C25 122.4(7) .
F2 C27 C26 120.4(7) .
F2 C27 C28 119.4(7) .
C26 C27 C28 120.2(7) .
F3 C28 C29 121.0(7) .
F3 C28 C27 119.8(7) .
C29 C28 C27 119.2(7) .
F4 C29 C30 121.1(6) .
F4 C29 C28 119.7(7) .
C30 C29 C28 119.2(7) .
F5 C30 C25 119.4(6) .
F5 C30 C29 117.3(6) .
C25 C30 C29 123.3(6) .
C32 C31 C36 115.3(7) .
C32 C31 C15 121.5(7) .
C36 C31 C15 123.1(8) .
F6 C32 C31 119.9(7) .
F6 C32 C33 117.5(9) .
C31 C32 C33 122.6(9) .
F7 C33 C34 121.1(10) .
F7 C33 C32 120.2(10) .
C34 C33 C32 118.7(11) .
F8 C34 C33 119.6(12) .
F8 C34 C35 120.0(11) .
C33 C34 C35 120.4(9) .
F9 C35 C36 122.1(11) .
F9 C35 C34 118.8(9) .
C36 C35 C34 119.0(9) .
F10 C36 C35 116.4(8) .
F10 C36 C31 119.7(7) .
C35 C36 C31 123.9(9) .
C51 C50 H30 109.5 .
C51 C50 H31 109.5 .
H30 C50 H31 109.5 .
C51 C50 H32 109.5 .
H30 C50 H32 109.5 .
H31 C50 H32 109.5 .
C53 C52 C51 109(2) .
C53 C52 H17 109.8 .
C51 C52 H17 109.8 .
C53 C52 H18 109.8 .
C51 C52 H18 109.8 .
H17 C52 H18 108.2 .
C50 C51 C52 109(2) .
C50 C51 H19 109.9 .
C52 C51 H19 109.9 .
C50 C51 H20 109.9 .
C52 C51 H20 109.9 .
H19 C51 H20 108.3 .
C52 C53 C54 116(2) .
C52 C53 H21 108.2 .
C54 C53 H21 108.2 .
C52 C53 H22 108.2 .
C54 C53 H22 108.2 .
H21 C53 H22 107.4 .
C55 C56 H33 109.5 .
C55 C56 H34 109.5 .
H33 C56 H34 109.5 .
C55 C56 H35 109.5 .
H33 C56 H35 109.5 .
H34 C56 H35 109.5 .
C53 C54 C55 102(2) .
C53 C54 H26 111.4 .
C55 C54 H26 111.4 .
C53 C54 H27 111.4 .
C55 C54 H27 111.4 .
H26 C54 H27 109.2 .
C56 C55 C54 102.7(19) .
C56 C55 H28 111.2 .
C54 C55 H28 111.2 .
C56 C55 H29 111.2 .
C54 C55 H29 111.2 .
H28 C55 H29 109.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.363(8) .
C1 C19 1.412(10) .
C1 C2 1.428(10) .
C2 C3 1.375(10) .
C2 H1 0.9500 .
C3 C4 1.425(9) .
C3 H2 0.9500 .
C4 N1 1.352(9) .
C4 C5 1.397(10) .
C5 C6 1.413(10) .
C5 C25 1.492(10) .
C6 N2 1.374(9) .
C6 C7 1.437(10) .
C7 C8 1.332(10) .
C7 H3 0.9500 .
C8 C9 1.416(11) .
C8 H4 0.9500 .
C9 C10 1.380(10) .
C9 N2 1.385(9) .
C10 C11 1.418(11) .
C10 C10 1.496(14) 2_665
C11 N3 1.375(9) .
C11 C12 1.436(11) .
C12 C13 1.332(12) .
C12 H5 0.9500 .
C13 C14 1.433(11) .
C13 H6 0.9500 .
C14 N3 1.389(9) .
C14 C15 1.399(10) .
C15 C16 1.405(10) .
C15 C31 1.487(10) .
C16 N4 1.359(9) .
C16 C17 1.429(9) .
C17 C18 1.372(10) .
C17 H7 0.9500 .
C18 C19 1.405(10) .
C18 H8 0.9500 .
C19 N4 1.368(9) .
N1 Ga1 1.957(5) .
N2 Ga1 1.938(6) .
N3 Ga1 1.944(5) .
N4 Ga1 1.940(6) .
Ga1 N5 2.047(5) .
N5 C20 1.324(9) .
N5 C24 1.344(10) .
C20 C21 1.395(10) .
C20 H9 0.9500 .
C21 C22 1.383(13) .
C21 H10 0.9500 .
C22 C23 1.384(13) .
C22 H11 0.9500 .
C23 C24 1.344(12) .
C23 H12 0.9500 .
C24 H13 0.9500 .
C25 C30 1.377(10) .
C25 C26 1.401(9) .
C26 F1 1.330(8) .
C26 C27 1.361(11) .
C27 F2 1.346(10) .
C27 C28 1.387(11) .
C28 F3 1.332(9) .
C28 C29 1.379(10) .
C29 F4 1.327(8) .
C29 C30 1.380(11) .
C30 F5 1.348(7) .
C31 C32 1.379(13) .
C31 C36 1.391(11) .
C32 F6 1.327(10) .
C32 C33 1.403(13) .
C33 F7 1.335(13) .
C33 C34 1.372(16) .
C34 F8 1.341(11) .
C34 C35 1.375(15) .
C35 F9 1.339(10) .
C35 C36 1.361(12) .
C36 F10 1.335(10) .
C50 C51 1.50(3) .
C50 H30 0.9800 .
C50 H31 0.9800 .
C50 H32 0.9800 .
C52 C53 1.37(3) .
C52 C51 1.50(3) .
C52 H17 0.9900 .
C52 H18 0.9900 .
C51 H19 0.9900 .
C51 H20 0.9900 .
C53 C54 1.49(3) .
C53 H21 0.9900 .
C53 H22 0.9900 .
C56 C55 1.53(2) .
C56 H33 0.9800 .
C56 H34 0.9800 .
C56 H35 0.9800 .
C54 C55 1.54(3) .
C54 H26 0.9900 .
C54 H27 0.9900 .
C55 H28 0.9900 .
C55 H29 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.3(7) . .
C19 C1 C2 C3 -173.1(7) . .
C1 C2 C3 C4 1.4(7) . .
C2 C3 C4 N1 -2.6(7) . .
C2 C3 C4 C5 174.0(7) . .
N1 C4 C5 C6 7.1(10) . .
C3 C4 C5 C6 -169.2(7) . .
N1 C4 C5 C25 -177.2(6) . .
C3 C4 C5 C25 6.5(11) . .
C4 C5 C6 N2 0.1(11) . .
C25 C5 C6 N2 -175.6(6) . .
C4 C5 C6 C7 177.2(7) . .
C25 C5 C6 C7 1.5(10) . .
N2 C6 C7 C8 1.4(8) . .
C5 C6 C7 C8 -176.2(7) . .
C6 C7 C8 C9 -0.3(9) . .
C7 C8 C9 C10 178.5(7) . .
C7 C8 C9 N2 -0.9(8) . .
N2 C9 C10 C11 3.5(11) . .
C8 C9 C10 C11 -175.8(7) . .
N2 C9 C10 C10 -175.5(6) . 2_665
C8 C9 C10 C10 5.2(11) . 2_665
C9 C10 C11 N3 -3.8(12) . .
C10 C10 C11 N3 175.2(6) 2_665 .
C9 C10 C11 C12 176.6(8) . .
C10 C10 C11 C12 -4.3(11) 2_665 .
N3 C11 C12 C13 1.2(9) . .
C10 C11 C12 C13 -179.2(8) . .
C11 C12 C13 C14 -0.6(9) . .
C12 C13 C14 N3 -0.1(9) . .
C12 C13 C14 C15 179.7(7) . .
N3 C14 C15 C16 1.0(11) . .
C13 C14 C15 C16 -178.9(7) . .
N3 C14 C15 C31 179.6(7) . .
C13 C14 C15 C31 -0.2(11) . .
C14 C15 C16 N4 -6.4(10) . .
C31 C15 C16 N4 174.9(6) . .
C14 C15 C16 C17 164.2(7) . .
C31 C15 C16 C17 -14.4(11) . .
N4 C16 C17 C18 2.8(7) . .
C15 C16 C17 C18 -168.8(7) . .
C16 C17 C18 C19 -2.0(7) . .
C17 C18 C19 N4 0.5(7) . .
C17 C18 C19 C1 168.6(7) . .
N1 C1 C19 N4 -0.4(8) . .
C2 C1 C19 N4 172.8(7) . .
N1 C1 C19 C18 -168.0(7) . .
C2 C1 C19 C18 5.2(14) . .
C5 C4 N1 C1 -174.3(6) . .
C3 C4 N1 C1 2.9(7) . .
C5 C4 N1 Ga1 2.1(9) . .
C3 C4 N1 Ga1 179.3(5) . .
C19 C1 N1 C4 173.2(5) . .
C2 C1 N1 C4 -2.0(7) . .
C19 C1 N1 Ga1 -3.9(7) . .
C2 C1 N1 Ga1 -179.2(4) . .
C5 C6 N2 C9 175.6(6) . .
C7 C6 N2 C9 -2.0(8) . .
C5 C6 N2 Ga1 -16.2(10) . .
C7 C6 N2 Ga1 166.2(5) . .
C10 C9 N2 C6 -177.6(7) . .
C8 C9 N2 C6 1.8(8) . .
C10 C9 N2 Ga1 13.7(9) . .
C8 C9 N2 Ga1 -166.9(5) . .
C10 C11 N3 C14 179.1(7) . .
C12 C11 N3 C14 -1.3(8) . .
C10 C11 N3 Ga1 -13.1(10) . .
C12 C11 N3 Ga1 166.5(5) . .
C15 C14 N3 C11 -179.0(7) . .
C13 C14 N3 C11 0.9(8) . .
C15 C14 N3 Ga1 13.8(10) . .
C13 C14 N3 Ga1 -166.3(5) . .
C15 C16 N4 C19 170.2(6) . .
C17 C16 N4 C19 -2.5(7) . .
C15 C16 N4 Ga1 -3.3(10) . .
C17 C16 N4 Ga1 -176.0(5) . .
C18 C19 N4 C16 1.3(7) . .
C1 C19 N4 C16 -170.1(5) . .
C18 C19 N4 Ga1 176.0(4) . .
C1 C19 N4 Ga1 4.6(7) . .
C24 N5 C20 C21 1.7(10) . .
Ga1 N5 C20 C21 -165.5(5) . .
N5 C20 C21 C22 -1.6(10) . .
C20 C21 C22 C23 0.1(11) . .
C21 C22 C23 C24 1.2(12) . .
C22 C23 C24 N5 -1.2(12) . .
C20 N5 C24 C23 -0.2(11) . .
Ga1 N5 C24 C23 167.3(6) . .
C4 C5 C25 C30 -73.2(9) . .
C6 C5 C25 C30 102.7(8) . .
C4 C5 C25 C26 107.7(8) . .
C6 C5 C25 C26 -76.4(9) . .
C30 C25 C26 F1 179.9(7) . .
C5 C25 C26 F1 -0.9(11) . .
C30 C25 C26 C27 0.2(11) . .
C5 C25 C26 C27 179.3(8) . .
F1 C26 C27 F2 2.2(13) . .
C25 C26 C27 F2 -178.1(8) . .
F1 C26 C27 C28 179.2(7) . .
C25 C26 C27 C28 -1.0(13) . .
F2 C27 C28 F3 -2.4(12) . .
C26 C27 C28 F3 -179.5(7) . .
F2 C27 C28 C29 178.8(8) . .
C26 C27 C28 C29 1.8(13) . .
F3 C28 C29 F4 1.6(11) . .
C27 C28 C29 F4 -179.7(7) . .
F3 C28 C29 C30 179.6(7) . .
C27 C28 C29 C30 -1.7(11) . .
C26 C25 C30 F5 -179.9(6) . .
C5 C25 C30 F5 1.0(10) . .
C26 C25 C30 C29 0.0(10) . .
C5 C25 C30 C29 -179.2(7) . .
F4 C29 C30 F5 -1.3(10) . .
C28 C29 C30 F5 -179.3(7) . .
F4 C29 C30 C25 178.8(6) . .
C28 C29 C30 C25 0.8(11) . .
C14 C15 C31 C32 122.7(8) . .
C16 C15 C31 C32 -58.6(10) . .
C14 C15 C31 C36 -59.1(10) . .
C16 C15 C31 C36 119.6(8) . .
C36 C31 C32 F6 178.2(7) . .
C15 C31 C32 F6 -3.5(12) . .
C36 C31 C32 C33 -0.1(12) . .
C15 C31 C32 C33 178.2(8) . .
F6 C32 C33 F7 1.8(13) . .
C31 C32 C33 F7 -179.9(8) . .
F6 C32 C33 C34 -177.6(8) . .
C31 C32 C33 C34 0.7(14) . .
F7 C33 C34 F8 2.1(14) . .
C32 C33 C34 F8 -178.4(8) . .
F7 C33 C34 C35 -179.0(8) . .
C32 C33 C34 C35 0.5(14) . .
F8 C34 C35 F9 -0.1(13) . .
C33 C34 C35 F9 -179.0(8) . .
F8 C34 C35 C36 176.7(7) . .
C33 C34 C35 C36 -2.2(13) . .
F9 C35 C36 F10 0.2(11) . .
C34 C35 C36 F10 -176.5(7) . .
F9 C35 C36 C31 179.6(7) . .
C34 C35 C36 C31 2.9(12) . .
C32 C31 C36 F10 177.7(7) . .
C15 C31 C36 F10 -0.6(11) . .
C32 C31 C36 C35 -1.7(12) . .
C15 C31 C36 C35 180.0(7) . .
C53 C52 C51 C50 -128(3) . .
C51 C52 C53 C54 -99(3) . .
C52 C53 C54 C55 -107(3) . .
C53 C54 C55 C56 -161(2) . .
