#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330934.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_4330934
loop_
_publ_author_name
'Chelsea D. Cates'
'Thomas W. Myers'
'Louise A. Berben'
_publ_section_title
;
 (IP)2GaIII Complexes Facilitate Net Two-Electron Redox Transformations
 (IP = α-Iminopyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11891
_journal_page_last               11897
_journal_paper_doi               10.1021/ic301792w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C82 H72 B F24 Ga N4'
_chemical_formula_weight         1649.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.289(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5676(8)
_cell_length_b                   17.0986(10)
_cell_length_c                   19.0882(14)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.54
_cell_volume                     3862.1(5)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Duo'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28803
_diffrn_reflns_theta_full        72.31
_diffrn_reflns_theta_max         72.31
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   'numerical Analytical'
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                5126
_reflns_number_total             7447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301792w_si_002_2.cif
_cod_data_source_block           twm51
_cod_original_cell_volume        3862.1(4)
_cod_database_code               4330934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.0000 0.65234(3) 0.2500 0.02717(12) Uani 1 2 d S
F1 F 0.38208(17) -0.00683(10) 0.02006(12) 0.0558(5) Uani 1 1 d .
F2 F 0.24697(14) -0.07328(10) 0.01824(12) 0.0561(5) Uani 1 1 d .
F3 F 0.41321(15) -0.08002(10) 0.11935(12) 0.0522(5) Uani 1 1 d .
F4 F -0.00771(13) 0.09059(10) 0.06303(11) 0.0506(5) Uani 1 1 d .
F5 F 0.06411(14) 0.16063(13) 0.16957(12) 0.0648(6) Uani 1 1 d .
F6 F 0.03635(13) 0.21024(9) 0.05908(12) 0.0508(5) Uani 1 1 d .
F7 F 0.4386(2) 0.17748(12) 0.50881(15) 0.0769(7) Uani 1 1 d .
F8 F 0.27393(17) 0.20714(12) 0.41486(13) 0.0660(6) Uani 1 1 d .
F9 F 0.36358(17) 0.28598(10) 0.51177(12) 0.0547(5) Uani 1 1 d .
F10 F 0.56944(13) 0.49724(9) 0.36334(10) 0.0392(4) Uani 1 1 d .
F11 F 0.58726(17) 0.48828(9) 0.48029(12) 0.0535(5) Uani 1 1 d .
F12 F 0.71154(12) 0.43711(9) 0.45538(11) 0.0504(5) Uani 1 1 d .
N1 N 0.01812(16) 0.59991(12) 0.17079(13) 0.0279(5) Uani 1 1 d .
N2 N -0.10782(16) 0.71948(11) 0.16312(13) 0.0278(5) Uani 1 1 d .
B1 B 0.5000 0.2035(2) 0.2500 0.0259(9) Uani 1 2 d S
C1 C -0.0442(2) 0.63368(15) 0.09672(17) 0.0322(6) Uani 1 1 d .
H1A H -0.0396 0.6165 0.0522 0.039 Uiso 1 1 calc R
C2 C -0.1168(2) 0.69666(15) 0.09143(17) 0.0296(6) Uani 1 1 d .
C3 C -0.1953(2) 0.73277(15) 0.02014(17) 0.0313(6) Uani 1 1 d .
H3A H -0.2022 0.7169 -0.0287 0.038 Uiso 1 1 calc R
C4 C -0.2619(2) 0.79167(15) 0.02251(17) 0.0345(7) Uani 1 1 d .
H4A H -0.3146 0.8159 -0.0247 0.041 Uiso 1 1 calc R
C5 C -0.2504(2) 0.81516(15) 0.09600(18) 0.0360(7) Uani 1 1 d .
H5A H -0.2950 0.8553 0.0983 0.043 Uiso 1 1 calc R
C6 C -0.1729(2) 0.77867(15) 0.16481(18) 0.0336(6) Uani 1 1 d .
H6A H -0.1646 0.7949 0.2139 0.040 Uiso 1 1 calc R
C7 C 0.0856(2) 0.53175(14) 0.17747(17) 0.0281(6) Uani 1 1 d .
C8 C 0.0326(2) 0.46069(15) 0.14229(17) 0.0305(6) Uani 1 1 d .
C9 C 0.1008(2) 0.39597(17) 0.15311(19) 0.0376(7) Uani 1 1 d .
H9A H 0.0675 0.3486 0.1293 0.045 Uiso 1 1 calc R
C10 C 0.2180(2) 0.40089(16) 0.19891(19) 0.0397(7) Uani 1 1 d .
H10A H 0.2622 0.3565 0.2076 0.048 Uiso 1 1 calc R
C11 C 0.2683(2) 0.47159(16) 0.23128(18) 0.0368(7) Uani 1 1 d .
H11A H 0.3467 0.4747 0.2603 0.044 Uiso 1 1 calc R
C12 C 0.2042(2) 0.53846(15) 0.22137(17) 0.0314(6) Uani 1 1 d .
C13 C -0.0954(2) 0.44965(15) 0.09528(17) 0.0315(6) Uani 1 1 d .
H13A H -0.1302 0.5012 0.0896 0.038 Uiso 1 1 calc R
C14 C -0.1341(2) 0.41812(17) 0.01104(19) 0.0399(7) Uani 1 1 d .
H14A H -0.1115 0.4536 -0.0175 0.060 Uiso 1 1 calc R
H14B H -0.2149 0.4131 -0.0172 0.060 Uiso 1 1 calc R
H14C H -0.1004 0.3679 0.0147 0.060 Uiso 1 1 calc R
C15 C -0.1355(2) 0.39755(17) 0.14114(19) 0.0412(7) Uani 1 1 d .
H15A H -0.1110 0.4193 0.1935 0.062 Uiso 1 1 calc R
H15B H -0.1041 0.3461 0.1465 0.062 Uiso 1 1 calc R
H15C H -0.2165 0.3944 0.1123 0.062 Uiso 1 1 calc R
C16 C 0.2636(2) 0.61521(16) 0.25810(17) 0.0337(6) Uani 1 1 d .
H16A H 0.2060 0.6563 0.2408 0.040 Uiso 1 1 calc R
C17 C 0.3469(3) 0.63743(19) 0.2291(2) 0.0503(9) Uani 1 1 d .
H17A H 0.3071 0.6425 0.1717 0.075 Uiso 1 1 calc R
H17B H 0.4035 0.5975 0.2446 0.075 Uiso 1 1 calc R
H17C H 0.3823 0.6863 0.2529 0.075 Uiso 1 1 calc R
C18 C 0.3226(3) 0.6108(2) 0.34946(19) 0.0499(8) Uani 1 1 d .
H18A H 0.2691 0.5956 0.3661 0.075 Uiso 1 1 calc R
H18B H 0.3535 0.6611 0.3717 0.075 Uiso 1 1 calc R
H18C H 0.3824 0.5729 0.3681 0.075 Uiso 1 1 calc R
C19 C 0.3893(2) 0.14847(14) 0.19489(15) 0.0267(5) Uani 1 1 d .
C20 C 0.4030(2) 0.08167(14) 0.15759(16) 0.0298(6) Uani 1 1 d .
H38A H 0.4755 0.0670 0.1694 0.036 Uiso 1 1 calc R
C21 C 0.3120(2) 0.03678(15) 0.10377(17) 0.0313(6) Uani 1 1 d .
C22 C 0.2029(2) 0.05554(15) 0.08549(17) 0.0330(6) Uani 1 1 d .
H40A H 0.1419 0.0253 0.0498 0.040 Uiso 1 1 calc R
C23 C 0.1872(2) 0.12047(15) 0.12183(17) 0.0314(6) Uani 1 1 d .
C24 C 0.2786(2) 0.16641(14) 0.17492(16) 0.0292(6) Uani 1 1 d .
H42A H 0.2650 0.2104 0.1976 0.035 Uiso 1 1 calc R
C25 C 0.3371(2) -0.03074(17) 0.06541(19) 0.0391(7) Uani 1 1 d .
C26 C 0.0710(2) 0.14454(18) 0.10370(19) 0.0401(7) Uani 1 1 d .
C27 C 0.48560(19) 0.25720(14) 0.31563(16) 0.0253(6) Uani 1 1 d .
C28 C 0.4316(2) 0.23005(14) 0.35744(16) 0.0281(6) Uani 1 1 d .
H46A H 0.3959 0.1816 0.3437 0.034 Uiso 1 1 calc R
C29 C 0.4293(2) 0.27250(15) 0.41844(17) 0.0304(6) Uani 1 1 d .
C30 C 0.4807(2) 0.34537(15) 0.44080(16) 0.0307(6) Uani 1 1 d .
H48A H 0.4777 0.3746 0.4808 0.037 Uiso 1 1 calc R
C31 C 0.5363(2) 0.37281(14) 0.40158(16) 0.0273(6) Uani 1 1 d .
C32 C 0.53949(19) 0.32966(14) 0.34150(16) 0.0264(6) Uani 1 1 d .
H50A H 0.5791 0.3496 0.3172 0.032 Uiso 1 1 calc R
C33 C 0.3758(3) 0.23649(17) 0.4630(2) 0.0421(7) Uani 1 1 d .
C34 C 0.6003(2) 0.44860(15) 0.42568(18) 0.0334(6) Uani 1 1 d .
C37 C 0.2580(5) 0.1434(4) 0.6947(4) 0.102(2) Uani 1 1 d .
H69A H 0.3174 0.1714 0.6956 0.122 Uiso 1 1 calc R
C36 C 0.2797(4) 0.0866(4) 0.7476(4) 0.107(2) Uani 1 1 d .
H70A H 0.3546 0.0758 0.7849 0.128 Uiso 1 1 calc R
C35 C 0.1988(5) 0.0444(2) 0.7494(2) 0.0774(14) Uani 1 1 d .
C40 C 0.0864(4) 0.0599(2) 0.6935(3) 0.0673(11) Uani 1 1 d .
H72A H 0.0285 0.0307 0.6935 0.081 Uiso 1 1 calc R
C39 C 0.0612(3) 0.1209(2) 0.6366(2) 0.0637(11) Uani 1 1 d .
H73A H -0.0131 0.1327 0.5989 0.076 Uiso 1 1 calc R
C38 C 0.1492(4) 0.1615(2) 0.6388(3) 0.0733(12) Uani 1 1 d .
H74A H 0.1352 0.2017 0.6022 0.088 Uiso 1 1 calc R
C41 C 0.2299(8) -0.0188(3) 0.8126(3) 0.198(4) Uani 1 1 d .
H10B H 0.3106 -0.0210 0.8456 0.297 Uiso 1 1 calc R
H10C H 0.2026 -0.0684 0.7867 0.297 Uiso 1 1 calc R
H10D H 0.1963 -0.0071 0.8454 0.297 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
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'
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 '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
N1 Ga1 N1 122.86(13) . 2
N1 Ga1 N2 86.31(9) . .
N1 Ga1 N2 128.69(9) 2 .
N1 Ga1 N2 128.69(9) . 2
N1 Ga1 N2 86.31(9) 2 2
N2 Ga1 N2 108.22(12) . 2
C1 N1 C7 118.3(2) . .
C1 N1 Ga1 111.85(17) . .
C7 N1 Ga1 129.82(18) . .
C6 N2 C2 119.8(2) . .
C6 N2 Ga1 130.07(19) . .
C2 N2 Ga1 110.11(16) . .
C27 B1 C27 111.9(3) 2_655 .
C27 B1 C19 113.36(12) 2_655 2_655
C27 B1 C19 104.16(12) . 2_655
C27 B1 C19 104.16(12) 2_655 .
C27 B1 C19 113.35(12) . .
C19 B1 C19 110.1(3) 2_655 .
N1 C1 C2 116.5(2) . .
N1 C1 H1A 121.7 . .
C2 C1 H1A 121.7 . .
N2 C2 C3 120.1(2) . .
N2 C2 C1 115.0(2) . .
C3 C2 C1 124.9(3) . .
C4 C3 C2 119.6(3) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 119.7(2) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C6 C5 C4 119.4(3) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
N2 C6 C5 121.5(3) . .
N2 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C8 C7 C12 121.6(2) . .
C8 C7 N1 120.0(2) . .
C12 C7 N1 118.4(2) . .
C9 C8 C7 118.0(2) . .
C9 C8 C13 118.1(2) . .
C7 C8 C13 123.9(2) . .
C8 C9 C10 121.2(3) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C10 C11 C12 121.3(2) . .
C10 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C11 C12 C7 118.0(2) . .
C11 C12 C16 119.4(2) . .
C7 C12 C16 122.6(2) . .
C15 C13 C14 111.3(2) . .
C15 C13 C8 111.0(2) . .
C14 C13 C8 111.7(2) . .
C15 C13 H13A 107.6 . .
C14 C13 H13A 107.6 . .
C8 C13 H13A 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C18 110.4(3) . .
C12 C16 C17 111.5(2) . .
C18 C16 C17 111.0(2) . .
C12 C16 H16A 107.9 . .
C18 C16 H16A 107.9 . .
C17 C16 H16A 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 115.7(2) . .
C24 C19 B1 125.1(2) . .
C20 C19 B1 118.9(2) . .
C21 C20 C19 122.3(2) . .
C21 C20 H38A 118.9 . .
C19 C20 H38A 118.9 . .
C22 C21 C20 120.9(2) . .
C22 C21 C25 121.9(2) . .
C20 C21 C25 117.2(2) . .
C23 C22 C21 118.0(2) . .
C23 C22 H40A 121.0 . .
C21 C22 H40A 121.0 . .
C22 C23 C24 121.1(2) . .
C22 C23 C26 120.6(2) . .
C24 C23 C26 118.3(2) . .
C19 C24 C23 122.1(2) . .
C19 C24 H42A 119.0 . .
C23 C24 H42A 119.0 . .
F2 C25 F3 106.5(2) . .
F2 C25 F1 106.7(3) . .
F3 C25 F1 105.3(2) . .
F2 C25 C21 113.7(2) . .
F3 C25 C21 112.6(3) . .
F1 C25 C21 111.4(2) . .
F5 C26 F4 106.6(2) . .
F5 C26 F6 105.1(2) . .
F4 C26 F6 106.0(2) . .
F5 C26 C23 113.0(2) . .
F4 C26 C23 113.4(2) . .
F6 C26 C23 112.2(2) . .
C32 C27 C28 114.9(2) . .
C32 C27 B1 121.9(2) . .
C28 C27 B1 122.7(2) . .
C29 C28 C27 122.6(2) . .
C29 C28 H46A 118.7 . .
C27 C28 H46A 118.7 . .
C28 C29 C30 120.9(2) . .
C28 C29 C33 118.6(2) . .
C30 C29 C33 120.3(3) . .
C31 C30 C29 117.6(3) . .
C31 C30 H48A 121.2 . .
C29 C30 H48A 121.2 . .
C30 C31 C32 121.1(2) . .
C30 C31 C34 121.0(3) . .
C32 C31 C34 117.8(2) . .
C31 C32 C27 122.9(2) . .
C31 C32 H50A 118.6 . .
C27 C32 H50A 118.6 . .
F9 C33 F8 106.3(2) . .
F9 C33 F7 106.4(3) . .
F8 C33 F7 106.4(3) . .
F9 C33 C29 113.5(2) . .
F8 C33 C29 113.1(3) . .
F7 C33 C29 110.6(2) . .
F11 C34 F10 106.0(2) . .
F11 C34 F12 107.3(2) . .
F10 C34 F12 105.4(2) . .
F11 C34 C31 113.7(2) . .
F10 C34 C31 112.4(2) . .
F12 C34 C31 111.4(2) . .
C36 C37 C38 120.8(5) . .
C36 C37 H69A 119.6 . .
C38 C37 H69A 119.6 . .
C37 C36 C35 122.6(5) . .
C37 C36 H70A 118.7 . .
C35 C36 H70A 118.7 . .
C36 C35 C40 119.1(5) . .
C36 C35 C41 119.7(6) . .
C40 C35 C41 121.3(6) . .
C35 C40 C39 119.3(4) . .
C35 C40 H72A 120.4 . .
C39 C40 H72A 120.4 . .
C38 C39 C40 118.0(4) . .
C38 C39 H73A 121.0 . .
C40 C39 H73A 121.0 . .
C39 C38 C37 120.2(5) . .
C39 C38 H74A 119.9 . .
C37 C38 H74A 119.9 . .
C35 C41 H10B 109.5 . .
C35 C41 H10C 109.5 . .
H10B C41 H10C 109.5 . .
C35 C41 H10D 109.5 . .
H10B C41 H10D 109.5 . .
H10C C41 H10D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N1 1.875(2) .
Ga1 N1 1.875(2) 2
Ga1 N2 1.958(2) .
Ga1 N2 1.958(2) 2
F1 C25 1.344(3) .
F2 C25 1.326(3) .
F3 C25 1.340(3) .
F4 C26 1.336(3) .
F5 C26 1.335(4) .
F6 C26 1.348(3) .
F7 C33 1.334(3) .
F8 C33 1.328(4) .
F9 C33 1.327(3) .
F10 C34 1.340(3) .
F11 C34 1.327(3) .
F12 C34 1.341(3) .
N1 C1 1.370(3) .
N1 C7 1.448(3) .
N2 C6 1.354(3) .
N2 C2 1.370(3) .
B1 C27 1.640(3) 2_655
B1 C27 1.640(3) .
B1 C19 1.644(3) 2_655
B1 C19 1.644(3) .
C1 C2 1.429(3) .
C1 H1A 0.9300 .
C2 C3 1.396(4) .
C3 C4 1.369(4) .
C3 H3A 0.9300 .
C4 C5 1.393(4) .
C4 H4A 0.9300 .
C5 C6 1.367(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.404(4) .
C7 C12 1.409(3) .
C8 C9 1.392(4) .
C8 C13 1.526(3) .
C9 C10 1.392(4) .
C9 H9A 0.9300 .
C10 C11 1.377(4) .
C10 H10A 0.9300 .
C11 C12 1.393(3) .
C11 H11A 0.9300 .
C12 C16 1.520(4) .
C13 C15 1.524(4) .
C13 C14 1.525(4) .
C13 H13A 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.524(4) .
C16 C17 1.530(4) .
C16 H16A 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C24 1.391(3) .
C19 C20 1.405(4) .
C20 C21 1.388(3) .
C20 H38A 0.9300 .
C21 C22 1.382(4) .
C21 C25 1.493(4) .
C22 C23 1.380(4) .
C22 H40A 0.9300 .
C23 C24 1.397(3) .
C23 C26 1.496(4) .
C24 H42A 0.9300 .
C27 C32 1.400(3) .
C27 C28 1.401(4) .
C28 C29 1.385(4) .
C28 H46A 0.9300 .
C29 C30 1.389(4) .
C29 C33 1.494(4) .
C30 C31 1.379(4) .
C30 H48A 0.9300 .
C31 C32 1.382(4) .
C31 C34 1.501(3) .
C32 H50A 0.9300 .
C37 C36 1.327(8) .
C37 C38 1.368(7) .
C37 H69A 0.9300 .
C36 C35 1.329(7) .
C36 H70A 0.9300 .
C35 C40 1.393(6) .
C35 C41 1.517(7) .
C40 C39 1.422(6) .
C40 H72A 0.9300 .
C39 C38 1.364(6) .
C39 H73A 0.9300 .
C38 H74A 0.9300 .
C41 H10B 0.9600 .
C41 H10C 0.9600 .
C41 H10D 0.9600 .
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
N1 Ga1 N1 C1 137.33(19) 2
N2 Ga1 N1 C1 2.58(17) .
N2 Ga1 N1 C1 -107.89(18) 2
N1 Ga1 N1 C7 -42.37(18) 2
N2 Ga1 N1 C7 -177.1(2) .
N2 Ga1 N1 C7 72.4(2) 2
N1 Ga1 N2 C6 177.0(2) .
N1 Ga1 N2 C6 46.9(2) 2
N2 Ga1 N2 C6 -53.31(19) 2
N1 Ga1 N2 C2 0.08(16) .
N1 Ga1 N2 C2 -130.08(16) 2
N2 Ga1 N2 C2 129.74(18) 2
C7 N1 C1 C2 174.9(2) .
Ga1 N1 C1 C2 -4.8(3) .
C6 N2 C2 C3 -2.0(4) .
Ga1 N2 C2 C3 175.36(19) .
C6 N2 C2 C1 -180.0(2) .
Ga1 N2 C2 C1 -2.7(3) .
N1 C1 C2 N2 5.1(3) .
N1 C1 C2 C3 -172.9(2) .
N2 C2 C3 C4 0.9(4) .
C1 C2 C3 C4 178.7(2) .
C2 C3 C4 C5 0.3(4) .
C3 C4 C5 C6 -0.3(4) .
C2 N2 C6 C5 1.9(4) .
Ga1 N2 C6 C5 -174.8(2) .
C4 C5 C6 N2 -0.8(4) .
C1 N1 C7 C8 -68.5(3) .
Ga1 N1 C7 C8 111.2(3) .
C1 N1 C7 C12 113.0(3) .
Ga1 N1 C7 C12 -67.3(3) .
C12 C7 C8 C9 1.1(4) .
N1 C7 C8 C9 -177.4(3) .
C12 C7 C8 C13 179.0(3) .
N1 C7 C8 C13 0.5(4) .
C7 C8 C9 C10 1.4(4) .
C13 C8 C9 C10 -176.6(3) .
C8 C9 C10 C11 -3.0(5) .
C9 C10 C11 C12 2.1(5) .
C10 C11 C12 C7 0.4(4) .
C10 C11 C12 C16 -179.9(3) .
C8 C7 C12 C11 -2.0(4) .
N1 C7 C12 C11 176.5(3) .
C8 C7 C12 C16 178.3(3) .
N1 C7 C12 C16 -3.2(4) .
C9 C8 C13 C15 67.1(3) .
C7 C8 C13 C15 -110.8(3) .
C9 C8 C13 C14 -57.7(3) .
C7 C8 C13 C14 124.4(3) .
C11 C12 C16 C18 -67.6(3) .
C7 C12 C16 C18 112.1(3) .
C11 C12 C16 C17 56.3(4) .
C7 C12 C16 C17 -124.0(3) .
C27 B1 C19 C24 -93.1(3) 2_655
C27 B1 C19 C24 28.8(3) .
C19 B1 C19 C24 145.0(3) 2_655
C27 B1 C19 C20 80.2(3) 2_655
C27 B1 C19 C20 -157.9(2) .
C19 B1 C19 C20 -41.71(18) 2_655
C24 C19 C20 C21 0.5(4) .
B1 C19 C20 C21 -173.4(2) .
C19 C20 C21 C22 -1.1(4) .
C19 C20 C21 C25 177.4(3) .
C20 C21 C22 C23 0.5(4) .
C25 C21 C22 C23 -177.9(3) .
C21 C22 C23 C24 0.6(4) .
C21 C22 C23 C26 179.1(3) .
C20 C19 C24 C23 0.6(4) .
B1 C19 C24 C23 174.1(2) .
C22 C23 C24 C19 -1.2(4) .
C26 C23 C24 C19 -179.8(3) .
C22 C21 C25 F2 -5.0(4) .
C20 C21 C25 F2 176.5(3) .
C22 C21 C25 F3 -126.3(3) .
C20 C21 C25 F3 55.2(3) .
C22 C21 C25 F1 115.6(3) .
C20 C21 C25 F1 -62.8(3) .
C22 C23 C26 F5 133.0(3) .
C24 C23 C26 F5 -48.5(4) .
C22 C23 C26 F4 11.6(4) .
C24 C23 C26 F4 -169.8(3) .
C22 C23 C26 F6 -108.5(3) .
C24 C23 C26 F6 70.1(3) .
C27 B1 C27 C32 -33.12(17) 2_655
C19 B1 C27 C32 89.7(3) 2_655
C19 B1 C27 C32 -150.6(2) .
C27 B1 C27 C28 155.5(2) 2_655
C19 B1 C27 C28 -81.7(2) 2_655
C19 B1 C27 C28 38.0(3) .
C32 C27 C28 C29 1.5(3) .
B1 C27 C28 C29 173.4(2) .
C27 C28 C29 C30 0.5(4) .
C27 C28 C29 C33 -176.2(2) .
C28 C29 C30 C31 -1.6(4) .
C33 C29 C30 C31 175.0(2) .
C29 C30 C31 C32 0.8(3) .
C29 C30 C31 C34 -176.1(2) .
C30 C31 C32 C27 1.3(4) .
C34 C31 C32 C27 178.2(2) .
C28 C27 C32 C31 -2.4(3) .
B1 C27 C32 C31 -174.4(2) .
C28 C29 C33 F9 -170.8(2) .
C30 C29 C33 F9 12.5(4) .
C28 C29 C33 F8 -49.5(3) .
C30 C29 C33 F8 133.8(3) .
C28 C29 C33 F7 69.8(3) .
C30 C29 C33 F7 -106.9(3) .
C30 C31 C34 F11 -6.8(3) .
C32 C31 C34 F11 176.3(2) .
C30 C31 C34 F10 -127.3(3) .
C32 C31 C34 F10 55.8(3) .
C30 C31 C34 F12 114.7(3) .
C32 C31 C34 F12 -62.2(3) .
C38 C37 C36 C35 0.2(8) .
C37 C36 C35 C40 0.3(7) .
C37 C36 C35 C41 -179.0(5) .
C36 C35 C40 C39 -0.6(6) .
C41 C35 C40 C39 178.6(4) .
C35 C40 C39 C38 0.5(5) .
C40 C39 C38 C37 -0.1(6) .
C36 C37 C38 C39 -0.2(7) .
