#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032189.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_7032189
loop_
_publ_author_name
'Dettenrieder, Nicole'
'Schädle, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Reactivity of boryllithium with AlMe3, AlEt3, and GaMe3, including the
 synthesis of a lanthanum heterogallate complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15760
_journal_page_last               15770
_journal_paper_doi               10.1039/c4dt02155j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C33 H53 B Ga Li N2 O'
_chemical_formula_weight         581.24
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.423(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7610(6)
_cell_length_b                   10.2182(3)
_cell_length_c                   23.4025(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3385.8(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37326
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.87791
_exptl_absorpt_correction_T_min  0.62093
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0179P)²+5.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                4829
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02155j2.cif
_cod_data_source_block           decmulnd125
_cod_depositor_comments
'Adding full bibliography for 7032187--7032192.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7032189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.35216(3) 0.64570(5) 0.01316(2) 0.03780(15) Uani 1 1 d . . .
N1 N 0.1735(2) 0.8127(3) -0.06362(15) 0.0353(8) Uani 1 1 d . . .
N2 N 0.1727(2) 0.7952(3) 0.03189(14) 0.0341(8) Uani 1 1 d . . .
O1 O 0.4756(3) 0.4386(4) 0.17237(15) 0.0596(10) Uani 1 1 d . . .
C1 C 0.0921(3) 0.8731(4) -0.05689(19) 0.0405(11) Uani 1 1 d . . .
H1 H 0.0450 0.9150 -0.0877 0.049 Uiso 1 1 calc R . .
B1 B 0.2292(3) 0.7601(5) -0.0075(2) 0.0332(11) Uani 1 1 d . . .
C2 C 0.0914(3) 0.8623(5) -0.00022(19) 0.0415(10) Uani 1 1 d . . .
H2 H 0.0435 0.8949 0.0158 0.050 Uiso 1 1 calc R . .
C3 C 0.2020(3) 0.8326(4) -0.11664(18) 0.0385(11) Uani 1 1 d . . .
C4 C 0.1769(4) 0.7445(5) -0.1636(2) 0.0468(12) Uani 1 1 d . . .
C5 C 0.2107(5) 0.7659(6) -0.2125(2) 0.0696(17) Uani 1 1 d . . .
H5 H 0.1949 0.7066 -0.2450 0.084 Uiso 1 1 calc R . .
C6 C 0.2671(5) 0.8724(7) -0.2142(3) 0.085(2) Uani 1 1 d . . .
H6 H 0.2906 0.8849 -0.2476 0.102 Uiso 1 1 calc R . .
C7 C 0.2895(5) 0.9606(6) -0.1681(3) 0.0711(17) Uani 1 1 d . . .
H7 H 0.3281 1.0339 -0.1701 0.085 Uiso 1 1 calc R . .
C8 C 0.2568(4) 0.9440(5) -0.1191(2) 0.0513(13) Uani 1 1 d . . .
C9 C 0.1193(4) 0.6237(5) -0.1603(2) 0.0490(12) Uani 1 1 d . . .
H9 H 0.0866 0.6386 -0.1288 0.059 Uiso 1 1 calc R . .
C10 C 0.0447(4) 0.5946(6) -0.2182(2) 0.0746(18) Uani 1 1 d . . .
H10A H 0.0014 0.6691 -0.2289 0.112 Uiso 1 1 calc R . .
H10B H 0.0093 0.5163 -0.2133 0.112 Uiso 1 1 calc R . .
H10C H 0.0751 0.5796 -0.2498 0.112 Uiso 1 1 calc R . .
C11 C 0.1859(4) 0.5062(5) -0.1413(2) 0.0625(15) Uani 1 1 d . . .
H11A H 0.2251 0.4972 -0.1686 0.094 Uiso 1 1 calc R . .
H11B H 0.1485 0.4264 -0.1425 0.094 Uiso 1 1 calc R . .
H11C H 0.2265 0.5201 -0.1007 0.094 Uiso 1 1 calc R . .
C12 C 0.2820(5) 1.0437(5) -0.0691(3) 0.0775(13) Uani 1 1 d . . .
H12 H 0.2426 1.0250 -0.0415 0.093 Uiso 1 1 calc R . .
C13 C 0.2608(4) 1.1831(5) -0.0922(3) 0.0775(13) Uani 1 1 d . . .
H13A H 0.2979 1.2032 -0.1198 0.116 Uiso 1 1 calc R . .
H13B H 0.2775 1.2445 -0.0586 0.116 Uiso 1 1 calc R . .
H13C H 0.1933 1.1913 -0.1130 0.116 Uiso 1 1 calc R . .
C14 C 0.3852(4) 1.0317(6) -0.0337(3) 0.081(2) Uani 1 1 d . . .
H14A H 0.3963 0.9454 -0.0147 0.121 Uiso 1 1 calc R . .
H14B H 0.4008 1.0999 -0.0030 0.121 Uiso 1 1 calc R . .
H14C H 0.4250 1.0420 -0.0606 0.121 Uiso 1 1 calc R . .
C15 C 0.1959(3) 0.7819(4) 0.09533(18) 0.0372(10) Uani 1 1 d . . .
C16 C 0.2539(3) 0.8767(5) 0.13150(19) 0.0434(11) Uani 1 1 d . . .
C17 C 0.2763(4) 0.8593(6) 0.1929(2) 0.0577(14) Uani 1 1 d . . .
H17 H 0.3154 0.9218 0.2184 0.069 Uiso 1 1 calc R . .
C18 C 0.2433(4) 0.7545(6) 0.2174(2) 0.0626(16) Uani 1 1 d . . .
H18 H 0.2603 0.7445 0.2595 0.075 Uiso 1 1 calc R . .
C19 C 0.1862(4) 0.6640(6) 0.1817(2) 0.0593(14) Uani 1 1 d . . .
H19 H 0.1628 0.5925 0.1993 0.071 Uiso 1 1 calc R . .
C20 C 0.1614(3) 0.6747(5) 0.1197(2) 0.0462(12) Uani 1 1 d . . .
C21 C 0.2878(4) 0.9958(5) 0.1049(2) 0.0555(14) Uani 1 1 d . . .
H21 H 0.2932 0.9701 0.0648 0.067 Uiso 1 1 calc R . .
C22 C 0.2149(5) 1.1058(5) 0.0956(3) 0.0800(19) Uani 1 1 d . . .
H22A H 0.1536 1.0737 0.0712 0.120 Uiso 1 1 calc R . .
H22B H 0.2353 1.1794 0.0754 0.120 Uiso 1 1 calc R . .
H22C H 0.2092 1.1349 0.1344 0.120 Uiso 1 1 calc R . .
C23 C 0.3844(4) 1.0457(6) 0.1411(3) 0.0785(19) Uani 1 1 d . . .
H23A H 0.3801 1.0795 0.1794 0.118 Uiso 1 1 calc R . .
H23B H 0.4050 1.1159 0.1191 0.118 Uiso 1 1 calc R . .
H23C H 0.4302 0.9739 0.1480 0.118 Uiso 1 1 calc R . .
C24 C 0.0947(4) 0.5763(6) 0.0810(2) 0.0605(15) Uani 1 1 d . . .
H24 H 0.1059 0.5780 0.0408 0.073 Uiso 1 1 calc R . .
C25 C -0.0079(4) 0.6179(6) 0.0728(3) 0.0783(19) Uani 1 1 d . . .
H25A H -0.0199 0.6241 0.1118 0.117 Uiso 1 1 calc R . .
H25B H -0.0505 0.5530 0.0483 0.117 Uiso 1 1 calc R . .
H25C H -0.0190 0.7034 0.0530 0.117 Uiso 1 1 calc R . .
C26 C 0.1097(5) 0.4354(6) 0.1039(3) 0.0755(18) Uani 1 1 d . . .
H26A H 0.1758 0.4104 0.1096 0.113 Uiso 1 1 calc R . .
H26B H 0.0685 0.3766 0.0748 0.113 Uiso 1 1 calc R . .
H26C H 0.0946 0.4290 0.1419 0.113 Uiso 1 1 calc R . .
C27 C 0.4263(12) 0.4882(18) 0.2137(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H27A H 0.3616 0.4515 0.2040 0.095 Uiso 0.54(2) 1 calc PR A 1
H27B H 0.4215 0.5848 0.2111 0.095 Uiso 0.54(2) 1 calc PR A 1
C28 C 0.4816(14) 0.4478(16) 0.2753(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H28A H 0.4397 0.4280 0.3006 0.095 Uiso 0.54(2) 1 calc PR A 1
H28B H 0.5279 0.5156 0.2949 0.095 Uiso 0.54(2) 1 calc PR A 1
C29 C 0.5294(11) 0.3267(19) 0.2617(6) 0.079(3) Uani 0.54(2) 1 d P A 1
H29A H 0.5886 0.3104 0.2935 0.095 Uiso 0.54(2) 1 calc PR A 1
H29B H 0.4876 0.2498 0.2588 0.095 Uiso 0.54(2) 1 calc PR A 1
C30 C 0.5502(13) 0.3498(17) 0.2036(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H30A H 0.6132 0.3902 0.2098 0.095 Uiso 0.54(2) 1 calc PR A 1
H30B H 0.5478 0.2669 0.1813 0.095 Uiso 0.54(2) 1 calc PR A 1
C27A C 0.3973(14) 0.457(3) 0.1978(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H27C H 0.3580 0.3776 0.1939 0.107 Uiso 0.46(2) 1 calc PR A 2
H27D H 0.3571 0.5321 0.1790 0.107 Uiso 0.46(2) 1 calc PR A 2
C28A C 0.4506(13) 0.486(3) 0.2634(8) 0.089(4) Uani 0.46(2) 1 d P A 2
H28C H 0.4699 0.5790 0.2691 0.107 Uiso 0.46(2) 1 calc PR A 2
H28D H 0.4112 0.4645 0.2901 0.107 Uiso 0.46(2) 1 calc PR A 2
C29A C 0.5300(13) 0.403(3) 0.2741(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H29C H 0.5143 0.3136 0.2848 0.107 Uiso 0.46(2) 1 calc PR A 2
H29D H 0.5831 0.4375 0.3065 0.107 Uiso 0.46(2) 1 calc PR A 2
C30A C 0.5540(14) 0.402(3) 0.2161(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H30C H 0.6063 0.4642 0.2178 0.107 Uiso 0.46(2) 1 calc PR A 2
H30D H 0.5744 0.3137 0.2079 0.107 Uiso 0.46(2) 1 calc PR A 2
C31 C 0.4540(4) 0.7113(6) 0.0867(3) 0.0513(13) Uani 1 1 d . . .
H31A H 0.439(4) 0.711(5) 0.123(2) 0.066(17) Uiso 1 1 d . . .
H31B H 0.516(4) 0.675(6) 0.094(2) 0.074(18) Uiso 1 1 d . . .
H31C H 0.468(4) 0.799(6) 0.078(3) 0.09(2) Uiso 1 1 d . . .
C32 C 0.3152(4) 0.4602(5) 0.0332(3) 0.0461(12) Uani 1 1 d . . .
H32A H 0.253(4) 0.442(5) 0.005(2) 0.070(17) Uiso 1 1 d . . .
H32B H 0.307(3) 0.451(5) 0.071(2) 0.056(15) Uiso 1 1 d . . .
H32C H 0.351(4) 0.389(5) 0.032(2) 0.064(17) Uiso 1 1 d . . .
C33 C 0.4198(3) 0.6237(6) -0.0512(2) 0.0567(14) Uani 1 1 d . . .
H33A H 0.3942 0.6865 -0.0834 0.085 Uiso 1 1 calc R . .
H33B H 0.4101 0.5345 -0.0671 0.085 Uiso 1 1 calc R . .
H33C H 0.4875 0.6397 -0.0340 0.085 Uiso 1 1 calc R . .
Li Li 0.4616(6) 0.4876(9) 0.0931(4) 0.050(2) Uani 1 1 d . . .
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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
C33 Ga C31 105.1(2) . .
C33 Ga C32 106.4(2) . .
C31 Ga C32 106.7(2) . .
C33 Ga B1 117.62(19) . .
C31 Ga B1 113.1(2) . .
C32 Ga B1 107.3(2) . .
C33 Ga Li 97.3(2) . .
C31 Ga Li 56.7(3) . .
C32 Ga Li 55.0(3) . .
B1 Ga Li 144.9(2) . .
C1 N1 C3 120.5(3) . .
C1 N1 B1 110.4(3) . .
C3 N1 B1 127.6(4) . .
C2 N2 C15 121.2(3) . .
C2 N2 B1 109.8(3) . .
C15 N2 B1 128.5(4) . .
C30A O1 C27A 109.5(10) . .
C30A O1 C30 24.6(10) . .
C27A O1 C30 117.0(11) . .
C30A O1 C27 94.2(9) . .
C27A O1 C27 22.8(9) . .
C30 O1 C27 109.5(8) . .
C30A O1 Li 130.5(9) . .
C27A O1 Li 119.4(8) . .
C30 O1 Li 121.3(7) . .
C27 O1 Li 128.9(7) . .
C2 C1 N1 108.9(4) . .
C2 C1 H1 125.5 . .
N1 C1 H1 125.5 . .
N1 B1 N2 101.8(3) . .
N1 B1 Ga 130.6(3) . .
N2 B1 Ga 127.3(3) . .
C1 C2 N2 109.1(4) . .
C1 C2 H2 125.5 . .
N2 C2 H2 125.5 . .
C4 C3 C8 121.4(4) . .
C4 C3 N1 121.0(4) . .
C8 C3 N1 117.6(4) . .
C3 C4 C5 118.2(5) . .
C3 C4 C9 121.2(4) . .
C5 C4 C9 120.6(5) . .
C6 C5 C4 120.6(6) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C7 C6 C5 120.7(5) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.7(6) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C3 118.4(5) . .
C7 C8 C12 119.6(5) . .
C3 C8 C12 122.0(5) . .
C4 C9 C10 113.1(4) . .
C4 C9 C11 109.2(4) . .
C10 C9 C11 110.4(4) . .
C4 C9 H9 108.0 . .
C10 C9 H9 108.0 . .
C11 C9 H9 108.0 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 C14 110.8(5) . .
C8 C12 C13 111.8(5) . .
C14 C12 C13 110.0(5) . .
C8 C12 H12 108.0 . .
C14 C12 H12 108.0 . .
C13 C12 H12 108.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 121.7(4) . .
C20 C15 N2 119.3(4) . .
C16 C15 N2 119.0(4) . .
C17 C16 C15 117.3(5) . .
C17 C16 C21 121.2(5) . .
C15 C16 C21 121.5(4) . .
C18 C17 C16 121.7(5) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 C17 120.2(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 121.2(5) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C15 C20 C19 117.8(5) . .
C15 C20 C24 121.8(4) . .
C19 C20 C24 120.3(5) . .
C16 C21 C23 114.0(4) . .
C16 C21 C22 110.4(5) . .
C23 C21 C22 110.0(5) . .
C16 C21 H21 107.4 . .
C23 C21 H21 107.4 . .
C22 C21 H21 107.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 C26 114.2(5) . .
C20 C24 C25 110.1(5) . .
C26 C24 C25 110.2(5) . .
C20 C24 H24 107.4 . .
C26 C24 H24 107.4 . .
C25 C24 H24 107.4 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1 C27 C28 107.7(12) . .
O1 C27 H27A 110.2 . .
C28 C27 H27A 110.2 . .
O1 C27 H27B 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C27 C28 C29 100.6(13) . .
C27 C28 H28A 111.7 . .
C29 C28 H28A 111.7 . .
C27 C28 H28B 111.7 . .
C29 C28 H28B 111.7 . .
H28A C28 H28B 109.4 . .
C30 C29 C28 107.1(11) . .
C30 C29 H29A 110.3 . .
C28 C29 H29A 110.3 . .
C30 C29 H29B 110.3 . .
C28 C29 H29B 110.3 . .
H29A C29 H29B 108.6 . .
O1 C30 C29 103.5(10) . .
O1 C30 H30A 111.1 . .
C29 C30 H30A 111.1 . .
O1 C30 H30B 111.1 . .
C29 C30 H30B 111.1 . .
H30A C30 H30B 109.0 . .
O1 C27A C28A 101.1(12) . .
O1 C27A H27C 111.6 . .
C28A C27A H27C 111.6 . .
O1 C27A H27D 111.6 . .
C28A C27A H27D 111.6 . .
H27C C27A H27D 109.4 . .
C29A C28A C27A 103.0(17) . .
C29A C28A H28C 111.2 . .
C27A C28A H28C 111.2 . .
C29A C28A H28D 111.2 . .
C27A C28A H28D 111.2 . .
H28C C28A H28D 109.1 . .
C28A C29A C30A 103.9(13) . .
C28A C29A H29C 111.0 . .
C30A C29A H29C 111.0 . .
C28A C29A H29D 111.0 . .
C30A C29A H29D 111.0 . .
H29C C29A H29D 109.0 . .
O1 C30A C29A 108.1(14) . .
O1 C30A H30C 110.1 . .
C29A C30A H30C 110.1 . .
O1 C30A H30D 110.1 . .
C29A C30A H30D 110.1 . .
H30C C30A H30D 108.4 . .
Ga C31 H31A 117(3) . .
Ga C31 H31B 118(3) . .
H31A C31 H31B 107(4) . .
Ga C31 H31C 106(4) . .
H31A C31 H31C 109(5) . .
H31B C31 H31C 99(5) . .
Ga C32 H32A 106(3) . .
Ga C32 H32B 115(3) . .
H32A C32 H32B 106(4) . .
Ga C32 H32C 122(3) . .
H32A C32 H32C 105(4) . .
H32B C32 H32C 101(4) . .
Ga C33 H33A 109.5 . .
Ga C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Ga C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O1 Li C33 111.8(4) . 3_665
O1 Li Ga 137.4(4) . .
C33 Li Ga 110.7(3) 3_665 .
O1 Li H31B 107.3(15) . .
C33 Li H31B 96.6(16) 3_665 .
Ga Li H31B 66.6(16) . .
O1 Li H32B 90.2(14) . .
C33 Li H32B 128.2(14) 3_665 .
Ga Li H32B 63.7(13) . .
H31B Li H32B 122(2) . .
O1 Li H32C 113.4(14) . .
C33 Li H32C 90.3(15) 3_665 .
Ga Li H32C 67.0(15) . .
H31B Li H32C 132(2) . .
H32B Li H32C 38.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga C33 2.040(4) .
Ga C31 2.051(5) .
Ga C32 2.062(5) .
Ga B1 2.097(5) .
Ga Li 2.648(8) .
N1 C1 1.398(5) .
N1 C3 1.433(5) .
N1 B1 1.443(6) .
N2 C2 1.403(5) .
N2 C15 1.433(5) .
N2 B1 1.451(6) .
O1 C30A 1.363(18) .
O1 C27A 1.454(19) .
O1 C30 1.455(16) .
O1 C27 1.457(15) .
O1 Li 1.875(9) .
C1 C2 1.334(6) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.387(6) .
C3 C8 1.407(7) .
C4 C5 1.390(7) .
C4 C9 1.513(7) .
C5 C6 1.377(8) .
C5 H5 0.9500 .
C6 C7 1.371(9) .
C6 H6 0.9500 .
C7 C8 1.376(7) .
C7 H7 0.9500 .
C8 C12 1.517(8) .
C9 C10 1.514(7) .
C9 C11 1.535(7) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.520(8) .
C12 C13 1.525(7) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.396(6) .
C15 C16 1.407(6) .
C16 C17 1.392(6) .
C16 C21 1.514(7) .
C17 C18 1.368(8) .
C17 H17 0.9500 .
C18 C19 1.367(8) .
C18 H18 0.9500 .
C19 C20 1.396(6) .
C19 H19 0.9500 .
C20 C24 1.515(7) .
C21 C23 1.526(7) .
C21 C22 1.529(7) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.531(8) .
C24 C25 1.532(8) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.499(17) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.50(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.494(17) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C27A C28A 1.54(2) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A C29A 1.41(2) .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29A C30A 1.50(2) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 H31A 0.94(5) .
C31 H31B 0.95(6) .
C31 H31C 0.95(6) .
C32 H32A 0.99(6) .
C32 H32B 0.93(5) .
C32 H32C 0.91(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
Li C33 2.510(9) 3_665
Li H31B 2.08(6) .
Li H32B 2.22(5) .
Li H32C 2.10(5) .
