# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'W Uhl'
_publ_contact_author_email       UHLW@UNI-MUENSTER.DE

_publ_section_title              
;
A Heterocyclic Organogallium Peroxide with Two
Dialkylgallium Groups Bridged by a Peroxide Dianion
;
loop_
_publ_author_name
'W Uhl'
'Mohammad Reza Halvagar'
'Marcus Layh'

data_sad1
_database_code_depnum_ccdc_archive 'CCDC 725438'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H89 Ga2 Li N2 O3 Si8'
_chemical_formula_weight         945.17

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'
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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.537(5)
_cell_length_b                   11.602(2)
_cell_length_c                   22.586(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.71(3)
_cell_angle_gamma                90.00
_cell_volume                     5275.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4428
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      25.750

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30166
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         31.40
_reflns_number_total             15235
_reflns_number_gt                9638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         15235
_refine_ls_number_parameters     553
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.14161(3) 0.51454(6) 0.98035(3) 0.03253(18) Uani 1 1 d . C .
C1 C 0.1791(3) 0.6422(6) 0.9486(3) 0.0370(15) Uani 1 1 d . . .
H1 H 0.2282 0.6323 0.9754 0.044 Uiso 1 1 calc R . .
Si11 Si 0.16453(13) 0.79316(19) 0.96737(13) 0.0606(7) Uani 1 1 d . . .
C111 C 0.1529(5) 0.8087(8) 1.0454(5) 0.069(3) Uani 1 1 d . . .
H11A H 0.1369 0.8865 1.0473 0.104 Uiso 1 1 calc R . .
H11B H 0.1954 0.7955 1.0845 0.104 Uiso 1 1 calc R . .
H11C H 0.1203 0.7520 1.0446 0.104 Uiso 1 1 calc R . .
C112 C 0.2378(7) 0.8793(9) 0.9792(8) 0.120(5) Uani 1 1 d . . .
H11D H 0.2373 0.8931 0.9361 0.180 Uiso 1 1 calc R . .
H11E H 0.2783 0.8374 1.0080 0.180 Uiso 1 1 calc R . .
H11F H 0.2368 0.9533 0.9997 0.180 Uiso 1 1 calc R . .
C113 C 0.0844(6) 0.8541(10) 0.9010(5) 0.089(4) Uani 1 1 d . . .
H11G H 0.0902 0.8730 0.8616 0.134 Uiso 1 1 calc R . .
H11H H 0.0725 0.9241 0.9176 0.134 Uiso 1 1 calc R . .
H11I H 0.0489 0.7970 0.8893 0.134 Uiso 1 1 calc R . .
Si12 Si 0.16594(13) 0.6212(2) 0.86158(12) 0.0585(7) Uani 1 1 d . . .
C121 C 0.2051(6) 0.7347(11) 0.8344(7) 0.101(4) Uani 1 1 d . . .
H12A H 0.2478 0.7561 0.8713 0.152 Uiso 1 1 calc R . .
H12B H 0.1760 0.8024 0.8202 0.152 Uiso 1 1 calc R . .
H12C H 0.2123 0.7063 0.7973 0.152 Uiso 1 1 calc R . .
C122 C 0.0769(6) 0.6265(14) 0.7994(5) 0.109(5) Uani 1 1 d . . .
H12D H 0.0706 0.5816 0.7602 0.164 Uiso 1 1 calc R . .
H12E H 0.0639 0.7068 0.7865 0.164 Uiso 1 1 calc R . .
H12F H 0.0494 0.5941 0.8188 0.164 Uiso 1 1 calc R . .
C123 C 0.2108(8) 0.4813(11) 0.8571(7) 0.102(5) Uani 1 1 d . . .
H12G H 0.2431 0.4587 0.9019 0.152 Uiso 1 1 calc R . .
H12H H 0.2338 0.4949 0.8299 0.152 Uiso 1 1 calc R . .
H12I H 0.1781 0.4196 0.8373 0.152 Uiso 1 1 calc R . .
C2 C 0.1953(3) 0.4120(5) 1.0564(3) 0.0309(13) Uani 1 1 d D . .
H2 H 0.1610 0.3756 1.0670 0.037 Uiso 1 1 calc R . .
Si21 Si 0.23609(10) 0.28584(17) 1.03949(10) 0.0388(4) Uani 1 1 d D . .
C211 C 0.3190(4) 0.3214(8) 1.0466(5) 0.065(3) Uani 1 1 d D . .
H21A H 0.3491 0.3408 1.0928 0.097 Uiso 1 1 calc R . .
H21B H 0.3153 0.3875 1.0181 0.097 Uiso 1 1 calc R . .
H21C H 0.3366 0.2549 1.0328 0.097 Uiso 1 1 calc R . .
C212 C 0.2459(5) 0.1628(6) 1.0975(4) 0.059(2) Uani 1 1 d D . .
H21D H 0.2019 0.1347 1.0897 0.089 Uiso 1 1 calc R . .
H21E H 0.2701 0.1894 1.1435 0.089 Uiso 1 1 calc R . .
H21F H 0.2707 0.1002 1.0897 0.089 Uiso 1 1 calc R . .
C213 C 0.1852(4) 0.2207(7) 0.9550(3) 0.051(2) Uani 1 1 d D . .
H21G H 0.1816 0.2760 0.9207 0.077 Uiso 1 1 calc R . .
H21H H 0.1407 0.2020 0.9498 0.077 Uiso 1 1 calc R . .
H21I H 0.2068 0.1502 0.9506 0.077 Uiso 1 1 calc R . .
Si22 Si 0.24971(9) 0.49196(16) 1.13529(9) 0.0317(4) Uani 1 1 d . . .
C221 C 0.3073(4) 0.5934(7) 1.1222(5) 0.057(2) Uani 1 1 d . . .
H22A H 0.3382 0.6269 1.1648 0.085 Uiso 1 1 calc R . .
H22B H 0.2815 0.6550 1.0919 0.085 Uiso 1 1 calc R . .
H22C H 0.3323 0.5513 1.1031 0.085 Uiso 1 1 calc R . .
C222 C 0.3038(4) 0.3941(7) 1.2049(4) 0.0487(18) Uani 1 1 d . . .
H22D H 0.2760 0.3475 1.2188 0.073 Uiso 1 1 calc R . .
H22E H 0.3346 0.4404 1.2424 0.073 Uiso 1 1 calc R . .
H22F H 0.3290 0.3432 1.1899 0.073 Uiso 1 1 calc R . .
C223 C 0.1987(4) 0.5765(8) 1.1668(4) 0.055(2) Uani 1 1 d . . .
H22G H 0.1644 0.6199 1.1301 0.083 Uiso 1 1 calc R . .
H22H H 0.2275 0.6302 1.2012 0.083 Uiso 1 1 calc R . .
H22I H 0.1776 0.5236 1.1854 0.083 Uiso 1 1 calc R . .
Ga2 Ga -0.01280(3) 0.45632(7) 0.93816(3) 0.03707(19) Uani 1 1 d . C .
C3 C -0.0475(4) 0.3486(6) 0.9831(3) 0.0453(18) Uani 1 1 d D . .
H3 H -0.0960 0.3662 0.9649 0.054 Uiso 1 1 calc R A 3
Si31 Si -0.04244(12) 0.1918(2) 0.96634(12) 0.0580(7) Uani 1 1 d D B .
C311 C -0.044(2) 0.171(2) 0.8835(9) 0.123(16) Uani 0.50(4) 1 d PDU B 1
H31A H -0.0845 0.2035 0.8498 0.147 Uiso 0.50(4) 1 calc PR B 1
H31B H -0.0426 0.0903 0.8753 0.147 Uiso 0.50(4) 1 calc PR B 1
H31C H -0.0067 0.2091 0.8829 0.147 Uiso 0.50(4) 1 calc PR B 1
C312 C 0.0382(8) 0.129(2) 1.0260(10) 0.085(9) Uani 0.50(4) 1 d PDU B 1
H31D H 0.0394 0.0490 1.0164 0.102 Uiso 0.50(4) 1 calc PR B 1
H31E H 0.0432 0.1380 1.0702 0.102 Uiso 0.50(4) 1 calc PR B 1
H31F H 0.0737 0.1688 1.0221 0.102 Uiso 0.50(4) 1 calc PR B 1
C313 C -0.1096(11) 0.099(2) 0.967(2) 0.19(3) Uani 0.50(4) 1 d PDU B 1
H31G H -0.1521 0.1304 0.9378 0.230 Uiso 0.50(4) 1 calc PR B 1
H31H H -0.1056 0.0959 1.0115 0.230 Uiso 0.50(4) 1 calc PR B 1
H31I H -0.1057 0.0224 0.9532 0.230 Uiso 0.50(4) 1 calc PR B 1
C31A C -0.0785(15) 0.163(2) 0.8762(7) 0.074(9) Uani 0.50(4) 1 d PDU B 2
H31J H -0.1219 0.1966 0.8544 0.089 Uiso 0.50(4) 1 calc PR B 2
H31K H -0.0817 0.0811 0.8688 0.089 Uiso 0.50(4) 1 calc PR B 2
H31L H -0.0505 0.1958 0.8588 0.089 Uiso 0.50(4) 1 calc PR B 2
C31B C 0.0401(8) 0.125(2) 1.0042(15) 0.077(9) Uani 0.50(4) 1 d PDU B 2
H31M H 0.0362 0.0447 0.9922 0.092 Uiso 0.50(4) 1 calc PR B 2
H31N H 0.0591 0.1316 1.0515 0.092 Uiso 0.50(4) 1 calc PR B 2
H31O H 0.0683 0.1628 0.9886 0.092 Uiso 0.50(4) 1 calc PR B 2
C31C C -0.0936(14) 0.1025(19) 0.9980(15) 0.091(11) Uani 0.50(4) 1 d PDU B 2
H31P H -0.1380 0.1325 0.9799 0.109 Uiso 0.50(4) 1 calc PR B 2
H31Q H -0.0737 0.1064 1.0455 0.109 Uiso 0.50(4) 1 calc PR B 2
H31R H -0.0949 0.0237 0.9844 0.109 Uiso 0.50(4) 1 calc PR B 2
Si32 Si -0.0112(4) 0.3629(6) 1.0800(4) 0.0381(18) Uani 0.407(13) 1 d PDU C 3
C321 C -0.0669(12) 0.306(3) 1.1130(11) 0.091(10) Uani 0.407(13) 1 d PDU C 3
H32A H -0.0749 0.2256 1.1025 0.109 Uiso 0.407(13) 1 calc PR C 3
H32B H -0.1083 0.3471 1.0934 0.109 Uiso 0.407(13) 1 calc PR C 3
H32C H -0.0466 0.3160 1.1602 0.109 Uiso 0.407(13) 1 calc PR C 3
C322 C -0.0012(12) 0.5193(12) 1.1031(9) 0.067(6) Uani 0.407(13) 1 d PDU C 3
H32D H 0.0300 0.5538 1.0904 0.080 Uiso 0.407(13) 1 calc PR C 3
H32E H 0.0147 0.5268 1.1501 0.080 Uiso 0.407(13) 1 calc PR C 3
H32F H -0.0434 0.5575 1.0806 0.080 Uiso 0.407(13) 1 calc PR C 3
C323 C 0.0722(7) 0.2960(18) 1.1289(9) 0.063(6) Uani 0.407(13) 1 d PDU C 3
H32G H 0.1034 0.3287 1.1154 0.076 Uiso 0.407(13) 1 calc PR C 3
H32H H 0.0693 0.2143 1.1211 0.076 Uiso 0.407(13) 1 calc PR C 3
H32I H 0.0869 0.3105 1.1752 0.076 Uiso 0.407(13) 1 calc PR C 3
Si3A Si -0.0382(3) 0.3905(7) 1.0645(3) 0.0566(17) Uani 0.593(13) 1 d PDU C 4
C3A1 C -0.0676(13) 0.2776(19) 1.1048(13) 0.124(10) Uani 0.593(13) 1 d PDU C 4
H3A1 H -0.0624 0.3053 1.1469 0.149 Uiso 0.593(13) 1 calc PR C 4
H3A2 H -0.0418 0.2087 1.1113 0.149 Uiso 0.593(13) 1 calc PR C 4
H3A3 H -0.1136 0.2609 1.0769 0.149 Uiso 0.593(13) 1 calc PR C 4
C3A2 C -0.0808(9) 0.5233(11) 1.0662(9) 0.075(5) Uani 0.593(13) 1 d PDU C 4
H3A4 H -0.0734 0.5386 1.1108 0.090 Uiso 0.593(13) 1 calc PR C 4
H3A5 H -0.1275 0.5151 1.0381 0.090 Uiso 0.593(13) 1 calc PR C 4
H3A6 H -0.0638 0.5861 1.0507 0.090 Uiso 0.593(13) 1 calc PR C 4
C3A3 C 0.0539(6) 0.414(2) 1.1211(7) 0.110(8) Uani 0.593(13) 1 d PDU C 4
H3A7 H 0.0599 0.4368 1.1642 0.132 Uiso 0.593(13) 1 calc PR C 4
H3A8 H 0.0707 0.4728 1.1028 0.132 Uiso 0.593(13) 1 calc PR C 4
H3A9 H 0.0776 0.3432 1.1247 0.132 Uiso 0.593(13) 1 calc PR C 4
C4 C -0.0661(3) 0.5687(5) 0.8654(3) 0.0295(13) Uani 1 1 d D . .
H4 H -0.0317 0.6067 0.8556 0.035 Uiso 1 1 calc R C .
Si41 Si -0.12199(9) 0.50316(15) 0.78605(9) 0.0294(4) Uani 1 1 d . C .
C411 C -0.0752(4) 0.4066(7) 0.7559(4) 0.0436(18) Uani 1 1 d . . .
H41A H -0.0601 0.3382 0.7843 0.065 Uiso 1 1 calc R C .
H41B H -0.0367 0.4479 0.7573 0.065 Uiso 1 1 calc R . .
H41C H -0.1042 0.3829 0.7102 0.065 Uiso 1 1 calc R . .
C412 C -0.1631(7) 0.6082(9) 0.7158(4) 0.106(5) Uani 1 1 d . . .
H41D H -0.1291 0.6539 0.7108 0.159 Uiso 1 1 calc R C .
H41E H -0.1923 0.6596 0.7253 0.159 Uiso 1 1 calc R . .
H41F H -0.1894 0.5659 0.6747 0.159 Uiso 1 1 calc R . .
C413 C -0.1862(4) 0.4135(8) 0.7941(5) 0.066(3) Uani 1 1 d . . .
H41G H -0.2014 0.4522 0.8233 0.099 Uiso 1 1 calc R C .
H41H H -0.1673 0.3383 0.8128 0.099 Uiso 1 1 calc R . .
H41I H -0.2239 0.4026 0.7502 0.099 Uiso 1 1 calc R . .
Si42 Si -0.10377(12) 0.6929(3) 0.89046(13) 0.0765(10) Uani 1 1 d D C .
C421 C -0.0485(10) 0.753(2) 0.9734(9) 0.032(4) Uani 0.42(3) 1 d PDU C 5
H42A H -0.0048 0.7641 0.9770 0.038 Uiso 0.42(3) 1 calc PR C 5
H42B H -0.0464 0.7004 1.0071 0.038 Uiso 0.42(3) 1 calc PR C 5
H42C H -0.0659 0.8256 0.9790 0.038 Uiso 0.42(3) 1 calc PR C 5
C422 C -0.1874(6) 0.6706(15) 0.8825(9) 0.032(4) Uani 0.42(3) 1 d PDU C 5
H42D H -0.2160 0.6436 0.8387 0.038 Uiso 0.42(3) 1 calc PR C 5
H42E H -0.2041 0.7421 0.8903 0.038 Uiso 0.42(3) 1 calc PR C 5
H42F H -0.1858 0.6145 0.9145 0.038 Uiso 0.42(3) 1 calc PR C 5
C423 C -0.1121(8) 0.8232(11) 0.8323(8) 0.040(6) Uani 0.42(3) 1 d PDU C 5
H42G H -0.0695 0.8399 0.8342 0.048 Uiso 0.42(3) 1 calc PR C 5
H42H H -0.1277 0.8895 0.8464 0.048 Uiso 0.42(3) 1 calc PR C 5
H42I H -0.1430 0.8041 0.7876 0.048 Uiso 0.42(3) 1 calc PR C 5
C42A C -0.0438(10) 0.765(2) 0.9679(9) 0.064(7) Uani 0.58(3) 1 d PDU C 6
H42J H -0.0655 0.8270 0.9783 0.077 Uiso 0.58(3) 1 calc PR C 6
H42K H -0.0071 0.7938 0.9619 0.077 Uiso 0.58(3) 1 calc PR C 6
H42L H -0.0280 0.7098 1.0036 0.077 Uiso 0.58(3) 1 calc PR C 6
C42B C -0.1692(12) 0.628(2) 0.9112(16) 0.186(19) Uani 0.58(3) 1 d PDU C 6
H42M H -0.2009 0.5864 0.8735 0.223 Uiso 0.58(3) 1 calc PR C 6
H42N H -0.1914 0.6884 0.9225 0.223 Uiso 0.58(3) 1 calc PR C 6
H42O H -0.1484 0.5764 0.9481 0.223 Uiso 0.58(3) 1 calc PR C 6
C42C C -0.1459(19) 0.805(2) 0.8269(9) 0.26(3) Uani 0.58(3) 1 d PDU C 6
H42P H -0.1765 0.7687 0.7863 0.308 Uiso 0.58(3) 1 calc PR C 6
H42Q H -0.1134 0.8475 0.8194 0.308 Uiso 0.58(3) 1 calc PR C 6
H42R H -0.1696 0.8561 0.8420 0.308 Uiso 0.58(3) 1 calc PR C 6
O1 O 0.0852(2) 0.4334(5) 0.8992(2) 0.0485(12) Uani 1 1 d . C .
O2 O 0.0425(2) 0.3544(4) 0.9146(2) 0.0426(11) Uani 1 1 d . . .
O3 O 0.0645(2) 0.5451(4) 0.9941(2) 0.0391(10) Uani 1 1 d . . .
N1 N 0.0635(4) 0.1900(6) 0.7746(4) 0.0571(17) Uani 1 1 d . . .
N2 N 0.0549(4) 0.0537(8) 0.6799(4) 0.081(3) Uani 1 1 d . C .
CN1 C 0.0464(8) 0.2509(12) 0.7111(7) 0.121(6) Uani 1 1 d . C .
HN1A H 0.0037 0.2918 0.6975 0.145 Uiso 1 1 calc R . .
HN1B H 0.0809 0.3097 0.7185 0.145 Uiso 1 1 calc R . .
CN2 C 0.0408(9) 0.1754(12) 0.6570(5) 0.142(7) Uani 1 1 d . . .
HN2A H 0.0726 0.2006 0.6404 0.171 Uiso 1 1 calc R C .
HN2B H -0.0046 0.1810 0.6201 0.171 Uiso 1 1 calc R . .
CN3 C 0.1258(6) 0.1246(13) 0.7922(6) 0.109(5) Uani 1 1 d . C .
HN3A H 0.1356 0.0754 0.8314 0.131 Uiso 1 1 calc R . .
HN3B H 0.1633 0.1788 0.8035 0.131 Uiso 1 1 calc R . .
CN4 C 0.1178(7) 0.0497(15) 0.7336(8) 0.159(9) Uani 1 1 d . . .
HN4A H 0.1509 0.0744 0.7186 0.190 Uiso 1 1 calc R C .
HN4B H 0.1279 -0.0311 0.7489 0.190 Uiso 1 1 calc R . .
CN5 C 0.0125(6) 0.1035(10) 0.7605(7) 0.100(4) Uani 1 1 d . C .
HN5A H -0.0307 0.1412 0.7491 0.121 Uiso 1 1 calc R . .
HN5B H 0.0239 0.0544 0.8000 0.121 Uiso 1 1 calc R . .
CN6 C 0.0078(7) 0.0288(12) 0.7014(7) 0.115(5) Uani 1 1 d . . .
HN6A H 0.0121 -0.0534 0.7146 0.139 Uiso 1 1 calc R C .
HN6B H -0.0369 0.0393 0.6638 0.139 Uiso 1 1 calc R . .
Li Li 0.0648(9) 0.2996(16) 0.8513(10) 0.086(6) Uani 1 1 d . C .
H03 H 0.0532 0.6127 0.9891 0.080 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0208(3) 0.0421(4) 0.0303(4) 0.0117(3) 0.0076(3) -0.0002(3)
C1 0.028(3) 0.039(3) 0.030(3) 0.001(3) 0.001(3) -0.009(3)
Si11 0.0648(15) 0.0320(10) 0.0648(16) 0.0084(10) 0.0111(12) 0.0038(10)
C111 0.084(7) 0.048(5) 0.072(6) 0.003(4) 0.033(5) 0.015(4)
C112 0.130(11) 0.049(6) 0.154(13) -0.010(7) 0.040(10) -0.032(7)
C113 0.113(10) 0.086(7) 0.074(8) 0.032(6) 0.047(7) 0.047(7)
Si12 0.0646(16) 0.0764(16) 0.0470(14) 0.0036(12) 0.0362(13) -0.0182(12)
C121 0.108(9) 0.110(9) 0.112(9) 0.060(8) 0.074(8) 0.006(7)
C122 0.092(9) 0.177(14) 0.042(6) 0.017(7) 0.014(6) -0.038(9)
C123 0.151(13) 0.112(10) 0.088(9) -0.029(7) 0.095(9) -0.032(8)
C2 0.028(3) 0.028(3) 0.026(3) -0.002(3) 0.002(2) 0.002(3)
Si21 0.0311(10) 0.0399(10) 0.0335(10) -0.0051(8) 0.0040(8) 0.0022(8)
C211 0.045(5) 0.070(6) 0.077(7) -0.023(5) 0.025(5) 0.008(4)
C212 0.076(6) 0.036(4) 0.044(5) 0.015(3) 0.007(4) 0.007(4)
C213 0.052(5) 0.049(4) 0.032(4) -0.010(3) 0.000(3) 0.006(3)
Si22 0.0282(9) 0.0311(9) 0.0291(9) -0.0002(8) 0.0070(8) 0.0027(7)
C221 0.055(5) 0.046(4) 0.062(5) -0.015(4) 0.020(4) -0.015(4)
C222 0.041(4) 0.056(4) 0.033(4) -0.005(3) 0.002(3) 0.003(3)
C223 0.053(5) 0.070(5) 0.044(5) -0.010(4) 0.022(4) 0.004(4)
Ga2 0.0209(3) 0.0567(5) 0.0313(4) 0.0039(3) 0.0097(3) 0.0002(3)
C3 0.045(4) 0.047(4) 0.050(5) -0.011(3) 0.027(4) -0.006(3)
Si31 0.0543(14) 0.0432(12) 0.0526(14) -0.0007(10) 0.0030(11) 0.0062(10)
C311 0.19(4) 0.038(13) 0.047(13) -0.029(10) -0.033(17) 0.039(17)
C312 0.047(10) 0.19(3) 0.032(11) 0.064(13) 0.033(9) 0.051(12)
C313 0.039(12) 0.039(14) 0.37(6) 0.00(2) -0.02(2) -0.011(10)
C31A 0.10(2) 0.063(13) 0.057(14) -0.028(11) 0.036(15) -0.043(14)
C31B 0.057(12) 0.130(19) 0.053(15) 0.067(14) 0.034(11) 0.038(11)
C31C 0.09(2) 0.067(15) 0.14(2) -0.052(16) 0.08(2) -0.050(14)
Si32 0.039(4) 0.046(3) 0.040(4) -0.007(3) 0.027(3) -0.017(3)
C321 0.062(12) 0.17(2) 0.054(15) -0.055(16) 0.043(12) -0.078(16)
C322 0.108(18) 0.067(8) 0.032(10) -0.019(8) 0.036(11) 0.000(9)
C323 0.046(8) 0.076(13) 0.060(13) -0.020(11) 0.018(9) -0.015(8)
Si3A 0.040(3) 0.105(5) 0.032(3) -0.001(3) 0.022(2) -0.024(3)
C3A1 0.16(2) 0.130(15) 0.14(2) 0.068(17) 0.116(18) 0.014(15)
C3A2 0.092(12) 0.079(9) 0.069(12) -0.026(8) 0.050(10) -0.029(7)
C3A3 0.050(8) 0.23(3) 0.028(8) -0.040(12) -0.005(7) -0.022(10)
C4 0.018(3) 0.044(4) 0.033(3) -0.004(3) 0.017(3) -0.002(2)
Si41 0.0296(9) 0.0270(8) 0.0280(9) 0.0011(7) 0.0099(8) 0.0037(7)
C411 0.036(4) 0.068(5) 0.032(4) -0.007(3) 0.020(3) 0.005(3)
C412 0.199(14) 0.059(6) 0.032(5) 0.012(4) 0.027(7) 0.051(7)
C413 0.045(5) 0.082(6) 0.079(6) -0.043(5) 0.035(5) -0.031(4)
Si42 0.0357(12) 0.098(2) 0.0604(15) -0.0479(15) -0.0102(11) 0.0293(12)
C421 0.016(6) 0.041(8) 0.033(8) -0.011(6) 0.006(5) 0.010(5)
C422 0.016(6) 0.041(8) 0.033(8) -0.011(6) 0.006(5) 0.010(5)
C423 0.020(7) 0.012(7) 0.048(11) 0.002(6) -0.020(7) 0.003(6)
C42A 0.079(15) 0.057(12) 0.064(13) -0.017(10) 0.038(11) -0.002(9)
C42B 0.042(12) 0.27(4) 0.23(4) -0.19(3) 0.049(19) -0.021(18)
C42C 0.23(4) 0.27(4) 0.096(18) -0.11(2) -0.08(2) 0.21(3)
O1 0.034(3) 0.054(3) 0.041(3) 0.001(2) 0.001(2) -0.001(2)
O2 0.031(2) 0.060(3) 0.038(3) 0.002(2) 0.018(2) 0.003(2)
O3 0.023(2) 0.053(3) 0.038(2) 0.003(2) 0.0108(19) -0.0024(19)
N1 0.057(4) 0.048(4) 0.064(5) 0.000(3) 0.026(4) 0.007(3)
N2 0.074(5) 0.108(7) 0.050(4) -0.018(5) 0.017(4) 0.028(5)
CN1 0.180(16) 0.114(10) 0.082(8) 0.034(8) 0.069(10) 0.058(10)
CN2 0.238(19) 0.129(11) 0.040(6) 0.019(7) 0.045(9) 0.109(12)
CN3 0.091(8) 0.133(11) 0.068(7) -0.028(7) 0.005(6) 0.028(7)
CN4 0.085(9) 0.205(17) 0.108(11) -0.068(11) -0.025(8) 0.088(10)
CN5 0.085(8) 0.079(8) 0.145(11) -0.048(8) 0.059(8) -0.026(6)
CN6 0.107(11) 0.120(10) 0.121(11) -0.076(9) 0.053(9) -0.015(8)
Li 0.093(12) 0.086(11) 0.101(13) -0.064(10) 0.062(11) -0.034(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.932(4) . ?
Ga1 O1 1.941(5) . ?
Ga1 C2 1.990(6) . ?
Ga1 C1 1.992(7) . ?
C1 Si11 1.865(7) . ?
C1 Si12 1.868(7) . ?
C1 H1 1.0000 . ?
Si11 C112 1.845(12) . ?
Si11 C113 1.891(11) . ?
Si11 C111 1.904(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C121 1.837(10) . ?
Si12 C122 1.862(12) . ?
Si12 C123 1.938(13) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C2 Si21 1.858(6) . ?
C2 Si22 1.891(6) . ?
C2 H2 1.0000 . ?
Si21 C211 1.849(8) . ?
Si21 C212 1.883(7) . ?
Si21 C213 1.887(7) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
Si22 C221 1.870(9) . ?
Si22 C222 1.878(8) . ?
Si22 C223 1.878(8) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
Ga2 O3 1.927(4) . ?
Ga2 O2 1.956(5) . ?
Ga2 C3 1.980(7) . ?
Ga2 C4 2.017(6) . ?
C3 Si3A 1.820(8) . ?
C3 Si31 1.873(6) . ?
C3 Si32 1.970(9) . ?
C3 H3 1.0000 . ?
Si31 C31B 1.835(12) . ?
Si31 C31A 1.852(12) . ?
Si31 C312 1.855(12) . ?
Si31 C313 1.868(14) . ?
Si31 C311 1.868(13) . ?
Si31 C31C 1.912(12) . ?
C311 H31A 0.9600 . ?
C311 H31B 0.9600 . ?
C311 H31C 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C312 H31F 0.9600 . ?
C313 H31G 0.9600 . ?
C313 H31H 0.9600 . ?
C313 H31I 0.9600 . ?
C31A H31J 0.9600 . ?
C31A H31K 0.9600 . ?
C31A H31L 0.9600 . ?
C31B H31M 0.9600 . ?
C31B H31N 0.9600 . ?
C31B H31O 0.9600 . ?
C31C H31P 0.9600 . ?
C31C H31Q 0.9600 . ?
C31C H31R 0.9600 . ?
Si32 C321 1.846(12) . ?
Si32 C323 1.868(13) . ?
Si32 C322 1.873(12) . ?
C321 H32A 0.9600 . ?
C321 H32B 0.9600 . ?
C321 H32C 0.9600 . ?
C322 H32D 0.9600 . ?
C322 H32E 0.9600 . ?
C322 H32F 0.9600 . ?
C323 H32G 0.9600 . ?
C323 H32H 0.9600 . ?
C323 H32I 0.9600 . ?
Si3A C3A2 1.825(12) . ?
Si3A C3A1 1.878(11) . ?
Si3A C3A3 1.905(12) . ?
C3A1 H3A1 0.9600 . ?
C3A1 H3A2 0.9600 . ?
C3A1 H3A3 0.9600 . ?
C3A2 H3A4 0.9600 . ?
C3A2 H3A5 0.9600 . ?
C3A2 H3A6 0.9600 . ?
C3A3 H3A7 0.9600 . ?
C3A3 H3A8 0.9600 . ?
C3A3 H3A9 0.9600 . ?
C4 Si41 1.829(6) . ?
C4 Si42 1.885(6) . ?
C4 H4 1.0000 . ?
Si41 C413 1.857(8) . ?
Si41 C411 1.865(7) . ?
Si41 C412 1.882(9) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
Si42 C422 1.829(11) . ?
Si42 C42C 1.850(13) . ?
Si42 C421 1.857(11) . ?
Si42 C42A 1.858(11) . ?
Si42 C42B 1.892(14) . ?
Si42 C423 1.956(11) . ?
C421 H42A 0.9600 . ?
C421 H42B 0.9600 . ?
C421 H42C 0.9600 . ?
C422 H42D 0.9600 . ?
C422 H42E 0.9600 . ?
C422 H42F 0.9600 . ?
C423 H42G 0.9600 . ?
C423 H42H 0.9600 . ?
C423 H42I 0.9600 . ?
C42A H42J 0.9600 . ?
C42A H42K 0.9600 . ?
C42A H42L 0.9600 . ?
C42B H42M 0.9600 . ?
C42B H42N 0.9600 . ?
C42B H42O 0.9600 . ?
C42C H42P 0.9600 . ?
C42C H42Q 0.9600 . ?
C42C H42R 0.9600 . ?
O1 O2 1.481(7) . ?
O1 Li 1.829(15) . ?
O2 Li 1.830(15) . ?
O3 H03 0.8162 . ?
N1 CN5 1.448(12) . ?
N1 CN3 1.485(13) . ?
N1 CN1 1.486(13) . ?
N1 Li 2.140(15) . ?
N2 CN6 1.382(16) . ?
N2 CN4 1.392(14) . ?
N2 CN2 1.488(16) . ?
CN1 CN2 1.461(17) . ?
CN1 HN1A 0.9900 . ?
CN1 HN1B 0.9900 . ?
CN2 HN2A 0.9900 . ?
CN2 HN2B 0.9900 . ?
CN3 CN4 1.524(17) . ?
CN3 HN3A 0.9900 . ?
CN3 HN3B 0.9900 . ?
CN4 HN4A 0.9900 . ?
CN4 HN4B 0.9900 . ?
CN5 CN6 1.556(15) . ?
CN5 HN5A 0.9900 . ?
CN5 HN5B 0.9900 . ?
CN6 HN6A 0.9900 . ?
CN6 HN6B 0.9900 . ?

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
O3 Ga1 O1 89.2(2) . . ?
O3 Ga1 C2 102.3(2) . . ?
O1 Ga1 C2 114.3(2) . . ?
O3 Ga1 C1 118.7(3) . . ?
O1 Ga1 C1 103.0(3) . . ?
C2 Ga1 C1 124.3(3) . . ?
Si11 C1 Si12 113.6(4) . . ?
Si11 C1 Ga1 118.0(4) . . ?
Si12 C1 Ga1 112.9(3) . . ?
Si11 C1 H1 103.3 . . ?
Si12 C1 H1 103.3 . . ?
Ga1 C1 H1 103.3 . . ?
C112 Si11 C1 107.7(5) . . ?
C112 Si11 C113 112.7(6) . . ?
C1 Si11 C113 112.0(4) . . ?
C112 Si11 C111 107.6(6) . . ?
C1 Si11 C111 114.3(4) . . ?
C113 Si11 C111 102.6(5) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C121 Si12 C122 103.9(6) . . ?
C121 Si12 C1 112.6(5) . . ?
C122 Si12 C1 113.4(5) . . ?
C121 Si12 C123 104.1(5) . . ?
C122 Si12 C123 113.5(7) . . ?
C1 Si12 C123 108.9(5) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C2 Si22 114.1(3) . . ?
Si21 C2 Ga1 117.3(4) . . ?
Si22 C2 Ga1 113.9(3) . . ?
Si21 C2 H2 103.0 . . ?
Si22 C2 H2 103.0 . . ?
Ga1 C2 H2 103.0 . . ?
C211 Si21 C2 112.4(4) . . ?
C211 Si21 C212 108.1(4) . . ?
C2 Si21 C212 111.6(4) . . ?
C211 Si21 C213 108.0(4) . . ?
C2 Si21 C213 113.0(3) . . ?
C212 Si21 C213 103.2(4) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C221 Si22 C222 106.1(4) . . ?
C221 Si22 C223 108.5(4) . . ?
C222 Si22 C223 106.1(4) . . ?
C221 Si22 C2 111.2(4) . . ?
C222 Si22 C2 113.2(3) . . ?
C223 Si22 C2 111.4(4) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
O3 Ga2 O2 90.2(2) . . ?
O3 Ga2 C3 116.8(2) . . ?
O2 Ga2 C3 101.8(2) . . ?
O3 Ga2 C4 102.7(2) . . ?
O2 Ga2 C4 112.8(2) . . ?
C3 Ga2 C4 126.7(3) . . ?
Si3A C3 Si31 118.3(5) . . ?
Si3A C3 Si32 18.8(2) . . ?
Si31 C3 Si32 105.9(4) . . ?
Si3A C3 Ga2 117.1(4) . . ?
Si31 C3 Ga2 115.8(3) . . ?
Si32 C3 Ga2 117.0(4) . . ?
Si3A C3 H3 88.2 . . ?
Si31 C3 H3 105.7 . . ?
Si32 C3 H3 105.7 . . ?
Ga2 C3 H3 105.7 . . ?
C31B Si31 C31A 106.7(10) . . ?
C31B Si31 C312 16.1(8) . . ?
C31A Si31 C312 122.0(12) . . ?
C31B Si31 C313 114.1(12) . . ?
C31A Si31 C313 87.2(15) . . ?
C312 Si31 C313 107.5(11) . . ?
C31B Si31 C311 88.5(11) . . ?
C31A Si31 C311 22.3(12) . . ?
C312 Si31 C311 104.6(10) . . ?
C313 Si31 C311 106.5(12) . . ?
C31B Si31 C3 117.3(10) . . ?
C31A Si31 C3 111.2(9) . . ?
C312 Si31 C3 111.2(10) . . ?
C313 Si31 C3 115.8(10) . . ?
C311 Si31 C3 110.6(7) . . ?
C31B Si31 C31C 104.6(10) . . ?
C31A Si31 C31C 105.8(9) . . ?
C312 Si31 C31C 94.4(12) . . ?
C313 Si31 C31C 18.9(14) . . ?
C311 Si31 C31C 124.0(13) . . ?
C3 Si31 C31C 110.4(8) . . ?
Si31 C311 H31A 109.5 . . ?
Si31 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
Si31 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
Si31 C312 H31D 109.5 . . ?
Si31 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
Si31 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
Si31 C313 H31G 109.5 . . ?
Si31 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
Si31 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
Si31 C31A H31J 109.5 . . ?
Si31 C31A H31K 109.5 . . ?
H31J C31A H31K 109.5 . . ?
Si31 C31A H31L 109.5 . . ?
H31J C31A H31L 109.5 . . ?
H31K C31A H31L 109.5 . . ?
Si31 C31B H31M 109.5 . . ?
Si31 C31B H31N 109.5 . . ?
H31M C31B H31N 109.5 . . ?
Si31 C31B H31O 109.5 . . ?
H31M C31B H31O 109.5 . . ?
H31N C31B H31O 109.5 . . ?
Si31 C31C H31P 109.5 . . ?
Si31 C31C H31Q 109.5 . . ?
H31P C31C H31Q 109.5 . . ?
Si31 C31C H31R 109.5 . . ?
H31P C31C H31R 109.5 . . ?
H31Q C31C H31R 109.5 . . ?
C321 Si32 C323 107.5(11) . . ?
C321 Si32 C322 104.6(11) . . ?
C323 Si32 C322 106.0(10) . . ?
C321 Si32 C3 113.5(8) . . ?
C323 Si32 C3 115.3(7) . . ?
C322 Si32 C3 109.2(7) . . ?
Si32 C321 H32A 109.5 . . ?
Si32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
Si32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
Si32 C322 H32D 109.5 . . ?
Si32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
Si32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
Si32 C323 H32G 109.5 . . ?
Si32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
Si32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C3 Si3A C3A2 115.1(7) . . ?
C3 Si3A C3A1 113.4(9) . . ?
C3A2 Si3A C3A1 106.0(10) . . ?
C3 Si3A C3A3 108.2(6) . . ?
C3A2 Si3A C3A3 107.0(9) . . ?
C3A1 Si3A C3A3 106.8(10) . . ?
Si3A C3A1 H3A1 109.5 . . ?
Si3A C3A1 H3A2 109.5 . . ?
H3A1 C3A1 H3A2 109.5 . . ?
Si3A C3A1 H3A3 109.5 . . ?
H3A1 C3A1 H3A3 109.5 . . ?
H3A2 C3A1 H3A3 109.5 . . ?
Si3A C3A2 H3A4 109.5 . . ?
Si3A C3A2 H3A5 109.5 . . ?
H3A4 C3A2 H3A5 109.5 . . ?
Si3A C3A2 H3A6 109.5 . . ?
H3A4 C3A2 H3A6 109.5 . . ?
H3A5 C3A2 H3A6 109.5 . . ?
Si3A C3A3 H3A7 109.5 . . ?
Si3A C3A3 H3A8 109.5 . . ?
H3A7 C3A3 H3A8 109.5 . . ?
Si3A C3A3 H3A9 109.5 . . ?
H3A7 C3A3 H3A9 109.5 . . ?
H3A8 C3A3 H3A9 109.5 . . ?
Si41 C4 Si42 114.0(3) . . ?
Si41 C4 Ga2 115.2(3) . . ?
Si42 C4 Ga2 115.7(3) . . ?
Si41 C4 H4 103.2 . . ?
Si42 C4 H4 103.2 . . ?
Ga2 C4 H4 103.2 . . ?
C4 Si41 C413 111.2(4) . . ?
C4 Si41 C411 110.7(3) . . ?
C413 Si41 C411 107.0(4) . . ?
C4 Si41 C412 114.7(4) . . ?
C413 Si41 C412 109.6(6) . . ?
C411 Si41 C412 103.1(5) . . ?
Si41 C411 H41A 109.5 . . ?
Si41 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
Si41 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
Si41 C412 H41D 109.5 . . ?
Si41 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
Si41 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
Si41 C413 H41G 109.5 . . ?
Si41 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
Si41 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
C422 Si42 C42C 82.9(14) . . ?
C422 Si42 C421 110.2(9) . . ?
C42C Si42 C421 113.4(14) . . ?
C422 Si42 C42A 115.9(11) . . ?
C42C Si42 C42A 108.6(11) . . ?
C421 Si42 C42A 7.3(17) . . ?
C422 Si42 C4 116.5(6) . . ?
C42C Si42 C4 116.5(8) . . ?
C421 Si42 C4 113.7(7) . . ?
C42A Si42 C4 113.0(8) . . ?
C422 Si42 C42B 23.8(11) . . ?
C42C Si42 C42B 106.6(11) . . ?
C421 Si42 C42B 98.2(14) . . ?
C42A Si42 C42B 105.2(9) . . ?
C4 Si42 C42B 106.0(9) . . ?
C422 Si42 C423 105.1(7) . . ?
C42C Si42 C423 22.4(13) . . ?
C421 Si42 C423 101.9(10) . . ?
C42A Si42 C423 95.6(11) . . ?
C4 Si42 C423 108.0(6) . . ?
C42B Si42 C423 128.6(11) . . ?
Si42 C421 H42A 109.5 . . ?
Si42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
Si42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
Si42 C422 H42D 109.5 . . ?
Si42 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
Si42 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
Si42 C423 H42G 109.5 . . ?
Si42 C423 H42H 109.5 . . ?
H42G C423 H42H 109.5 . . ?
Si42 C423 H42I 109.5 . . ?
H42G C423 H42I 109.5 . . ?
H42H C423 H42I 109.5 . . ?
Si42 C42A H42J 109.5 . . ?
Si42 C42A H42K 109.5 . . ?
H42J C42A H42K 109.5 . . ?
Si42 C42A H42L 109.5 . . ?
H42J C42A H42L 109.5 . . ?
H42K C42A H42L 109.5 . . ?
Si42 C42B H42M 109.5 . . ?
Si42 C42B H42N 109.5 . . ?
H42M C42B H42N 109.5 . . ?
Si42 C42B H42O 109.5 . . ?
H42M C42B H42O 109.5 . . ?
H42N C42B H42O 109.5 . . ?
Si42 C42C H42P 109.5 . . ?
Si42 C42C H42Q 109.5 . . ?
H42P C42C H42Q 109.5 . . ?
Si42 C42C H42R 109.5 . . ?
H42P C42C H42R 109.5 . . ?
H42Q C42C H42R 109.5 . . ?
O2 O1 Li 66.2(6) . . ?
O2 O1 Ga1 107.3(3) . . ?
Li O1 Ga1 148.7(8) . . ?
O1 O2 Li 66.1(6) . . ?
O1 O2 Ga2 104.5(3) . . ?
Li O2 Ga2 148.7(8) . . ?
Ga2 O3 Ga1 114.2(2) . . ?
Ga2 O3 H03 106.9 . . ?
Ga1 O3 H03 113.6 . . ?
CN5 N1 CN3 105.4(9) . . ?
CN5 N1 CN1 106.4(10) . . ?
CN3 N1 CN1 107.8(9) . . ?
CN5 N1 Li 108.0(8) . . ?
CN3 N1 Li 114.8(8) . . ?
CN1 N1 Li 113.7(9) . . ?
CN6 N2 CN4 109.2(13) . . ?
CN6 N2 CN2 104.0(11) . . ?
CN4 N2 CN2 108.0(13) . . ?
CN2 CN1 N1 114.1(10) . . ?
CN2 CN1 HN1A 108.7 . . ?
N1 CN1 HN1A 108.7 . . ?
CN2 CN1 HN1B 108.7 . . ?
N1 CN1 HN1B 108.7 . . ?
HN1A CN1 HN1B 107.6 . . ?
CN1 CN2 N2 110.7(9) . . ?
CN1 CN2 HN2A 109.5 . . ?
N2 CN2 HN2A 109.5 . . ?
CN1 CN2 HN2B 109.5 . . ?
N2 CN2 HN2B 109.5 . . ?
HN2A CN2 HN2B 108.1 . . ?
N1 CN3 CN4 109.2(9) . . ?
N1 CN3 HN3A 109.8 . . ?
CN4 CN3 HN3A 109.8 . . ?
N1 CN3 HN3B 109.8 . . ?
CN4 CN3 HN3B 109.8 . . ?
HN3A CN3 HN3B 108.3 . . ?
N2 CN4 CN3 114.5(10) . . ?
N2 CN4 HN4A 108.6 . . ?
CN3 CN4 HN4A 108.6 . . ?
N2 CN4 HN4B 108.6 . . ?
CN3 CN4 HN4B 108.6 . . ?
HN4A CN4 HN4B 107.6 . . ?
N1 CN5 CN6 108.4(10) . . ?
N1 CN5 HN5A 110.0 . . ?
CN6 CN5 HN5A 110.0 . . ?
N1 CN5 HN5B 110.0 . . ?
CN6 CN5 HN5B 110.0 . . ?
HN5A CN5 HN5B 108.4 . . ?
N2 CN6 CN5 114.6(10) . . ?
N2 CN6 HN6A 108.6 . . ?
CN5 CN6 HN6A 108.6 . . ?
N2 CN6 HN6B 108.6 . . ?
CN5 CN6 HN6B 108.6 . . ?
HN6A CN6 HN6B 107.6 . . ?
O1 Li O2 47.7(4) . . ?
O1 Li N1 153.1(11) . . ?
O2 Li N1 158.6(10) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ga1 C1 Si11 25.8(5) . . . . ?
O1 Ga1 C1 Si11 122.1(4) . . . . ?
C2 Ga1 C1 Si11 -106.0(4) . . . . ?
O3 Ga1 C1 Si12 -110.1(4) . . . . ?
O1 Ga1 C1 Si12 -13.8(4) . . . . ?
C2 Ga1 C1 Si12 118.1(4) . . . . ?
Si12 C1 Si11 C112 -77.4(6) . . . . ?
Ga1 C1 Si11 C112 147.0(6) . . . . ?
Si12 C1 Si11 C113 47.0(6) . . . . ?
Ga1 C1 Si11 C113 -88.5(5) . . . . ?
Si12 C1 Si11 C111 163.2(4) . . . . ?
Ga1 C1 Si11 C111 27.6(6) . . . . ?
Si11 C1 Si12 C121 45.6(6) . . . . ?
Ga1 C1 Si12 C121 -176.5(5) . . . . ?
Si11 C1 Si12 C122 -72.0(7) . . . . ?
Ga1 C1 Si12 C122 65.8(7) . . . . ?
Si11 C1 Si12 C123 160.6(5) . . . . ?
Ga1 C1 Si12 C123 -61.6(6) . . . . ?
O3 Ga1 C2 Si21 138.0(3) . . . . ?
O1 Ga1 C2 Si21 43.2(5) . . . . ?
C1 Ga1 C2 Si21 -84.1(4) . . . . ?
O3 Ga1 C2 Si22 -85.0(4) . . . . ?
O1 Ga1 C2 Si22 -179.7(3) . . . . ?
C1 Ga1 C2 Si22 53.0(5) . . . . ?
Si22 C2 Si21 C211 -49.4(6) . . . . ?
Ga1 C2 Si21 C211 87.6(5) . . . . ?
Si22 C2 Si21 C212 72.3(5) . . . . ?
Ga1 C2 Si21 C212 -150.7(4) . . . . ?
Si22 C2 Si21 C213 -171.9(4) . . . . ?
Ga1 C2 Si21 C213 -35.0(5) . . . . ?
Si21 C2 Si22 C221 81.4(5) . . . . ?
Ga1 C2 Si22 C221 -57.0(5) . . . . ?
Si21 C2 Si22 C222 -38.0(5) . . . . ?
Ga1 C2 Si22 C222 -176.4(4) . . . . ?
Si21 C2 Si22 C223 -157.4(4) . . . . ?
Ga1 C2 Si22 C223 64.1(5) . . . . ?
O3 Ga2 C3 Si3A 32.4(6) . . . . ?
O2 Ga2 C3 Si3A 128.6(5) . . . . ?
C4 Ga2 C3 Si3A -100.8(5) . . . . ?
O3 Ga2 C3 Si31 -114.8(4) . . . . ?
O2 Ga2 C3 Si31 -18.5(4) . . . . ?
C4 Ga2 C3 Si31 112.1(4) . . . . ?
O3 Ga2 C3 Si32 11.2(5) . . . . ?
O2 Ga2 C3 Si32 107.5(4) . . . . ?
C4 Ga2 C3 Si32 -121.9(5) . . . . ?
Si3A C3 Si31 C31B -74.6(12) . . . . ?
Si32 C3 Si31 C31B -59.3(12) . . . . ?
Ga2 C3 Si31 C31B 72.1(11) . . . . ?
Si3A C3 Si31 C31A 162.2(11) . . . . ?
Si32 C3 Si31 C31A 177.5(11) . . . . ?
Ga2 C3 Si31 C31A -51.1(11) . . . . ?
Si3A C3 Si31 C312 -58.3(10) . . . . ?
Si32 C3 Si31 C312 -43.0(9) . . . . ?
Ga2 C3 Si31 C312 88.4(9) . . . . ?
Si3A C3 Si31 C313 64.8(16) . . . . ?
Si32 C3 Si31 C313 80.1(16) . . . . ?
Ga2 C3 Si31 C313 -148.5(15) . . . . ?
Si3A C3 Si31 C311 -173.9(15) . . . . ?
Si32 C3 Si31 C311 -158.7(15) . . . . ?
Ga2 C3 Si31 C311 -27.2(15) . . . . ?
Si3A C3 Si31 C31C 45.1(12) . . . . ?
Si32 C3 Si31 C31C 60.4(12) . . . . ?
Ga2 C3 Si31 C31C -168.2(11) . . . . ?
Si3A C3 Si32 C321 61.1(16) . . . . ?
Si31 C3 Si32 C321 -72.8(13) . . . . ?
Ga2 C3 Si32 C321 156.4(12) . . . . ?
Si3A C3 Si32 C323 -174.3(15) . . . . ?
Si31 C3 Si32 C323 51.8(9) . . . . ?
Ga2 C3 Si32 C323 -79.0(9) . . . . ?
Si3A C3 Si32 C322 -55.2(13) . . . . ?
Si31 C3 Si32 C322 170.9(9) . . . . ?
Ga2 C3 Si32 C322 40.1(10) . . . . ?
Si31 C3 Si3A C3A2 -152.1(7) . . . . ?
Si32 C3 Si3A C3A2 156.1(14) . . . . ?
Ga2 C3 Si3A C3A2 61.7(8) . . . . ?
Si31 C3 Si3A C3A1 -29.8(11) . . . . ?
Si32 C3 Si3A C3A1 -81.7(15) . . . . ?
Ga2 C3 Si3A C3A1 -176.1(10) . . . . ?
Si31 C3 Si3A C3A3 88.5(10) . . . . ?
Si32 C3 Si3A C3A3 36.6(13) . . . . ?
Ga2 C3 Si3A C3A3 -57.8(10) . . . . ?
O3 Ga2 C4 Si41 153.8(3) . . . . ?
O2 Ga2 C4 Si41 58.2(3) . . . . ?
C3 Ga2 C4 Si41 -68.0(4) . . . . ?
O3 Ga2 C4 Si42 -69.7(3) . . . . ?
O2 Ga2 C4 Si42 -165.3(3) . . . . ?
C3 Ga2 C4 Si42 68.4(4) . . . . ?
Si42 C4 Si41 C413 -74.7(5) . . . . ?
Ga2 C4 Si41 C413 62.4(5) . . . . ?
Si42 C4 Si41 C411 166.4(4) . . . . ?
Ga2 C4 Si41 C411 -56.4(4) . . . . ?
Si42 C4 Si41 C412 50.3(7) . . . . ?
Ga2 C4 Si41 C412 -172.5(5) . . . . ?
Si41 C4 Si42 C422 46.6(8) . . . . ?
Ga2 C4 Si42 C422 -90.4(7) . . . . ?
Si41 C4 Si42 C42C -48.8(15) . . . . ?
Ga2 C4 Si42 C42C 174.2(15) . . . . ?
Si41 C4 Si42 C421 176.4(11) . . . . ?
Ga2 C4 Si42 C421 39.5(12) . . . . ?
Si41 C4 Si42 C42A -175.7(10) . . . . ?
Ga2 C4 Si42 C42A 47.4(10) . . . . ?
Si41 C4 Si42 C42B 69.6(12) . . . . ?
Ga2 C4 Si42 C42B -67.3(11) . . . . ?
Si41 C4 Si42 C423 -71.3(6) . . . . ?
Ga2 C4 Si42 C423 151.8(5) . . . . ?
O3 Ga1 O1 O2 -47.2(3) . . . . ?
C2 Ga1 O1 O2 55.9(4) . . . . ?
C1 Ga1 O1 O2 -166.5(4) . . . . ?
O3 Ga1 O1 Li -119.6(12) . . . . ?
C2 Ga1 O1 Li -16.5(13) . . . . ?
C1 Ga1 O1 Li 121.1(12) . . . . ?
Ga1 O1 O2 Li -147.2(8) . . . . ?
Li O1 O2 Ga2 -148.3(8) . . . . ?
Ga1 O1 O2 Ga2 64.5(3) . . . . ?
O3 Ga2 O2 O1 -46.3(3) . . . . ?
C3 Ga2 O2 O1 -163.7(3) . . . . ?
C4 Ga2 O2 O1 57.6(4) . . . . ?
O3 Ga2 O2 Li -114.0(11) . . . . ?
C3 Ga2 O2 Li 128.6(11) . . . . ?
C4 Ga2 O2 Li -10.1(12) . . . . ?
O2 Ga2 O3 Ga1 14.0(3) . . . . ?
C3 Ga2 O3 Ga1 117.3(3) . . . . ?
C4 Ga2 O3 Ga1 -99.5(3) . . . . ?
O1 Ga1 O3 Ga2 13.1(3) . . . . ?
C2 Ga1 O3 Ga2 -101.6(3) . . . . ?
C1 Ga1 O3 Ga2 117.5(3) . . . . ?
CN5 N1 CN1 CN2 -57.1(15) . . . . ?
CN3 N1 CN1 CN2 55.6(16) . . . . ?
Li N1 CN1 CN2 -175.9(13) . . . . ?
N1 CN1 CN2 N2 -1(2) . . . . ?
CN6 N2 CN2 CN1 59.4(16) . . . . ?
CN4 N2 CN2 CN1 -56.6(18) . . . . ?
CN5 N1 CN3 CN4 60.7(16) . . . . ?
CN1 N1 CN3 CN4 -52.6(16) . . . . ?
Li N1 CN3 CN4 179.5(13) . . . . ?
CN6 N2 CN4 CN3 -53.4(19) . . . . ?
CN2 N2 CN4 CN3 59.1(19) . . . . ?
N1 CN3 CN4 N2 -4(2) . . . . ?
CN3 N1 CN5 CN6 -60.8(13) . . . . ?
CN1 N1 CN5 CN6 53.6(13) . . . . ?
Li N1 CN5 CN6 176.0(11) . . . . ?
CN4 N2 CN6 CN5 52.9(17) . . . . ?
CN2 N2 CN6 CN5 -62.3(15) . . . . ?
N1 CN5 CN6 N2 5.1(18) . . . . ?
Ga1 O1 Li O2 84.2(11) . . . . ?
O2 O1 Li N1 172(3) . . . . ?
Ga1 O1 Li N1 -104(3) . . . . ?
Ga2 O2 Li O1 78.4(11) . . . . ?
O1 O2 Li N1 -170(4) . . . . ?
Ga2 O2 Li N1 -92(4) . . . . ?
CN5 N1 Li O1 -160(3) . . . . ?
CN3 N1 Li O1 82(3) . . . . ?
CN1 N1 Li O1 -43(3) . . . . ?
CN5 N1 Li O2 3(4) . . . . ?
CN3 N1 Li O2 -114(4) . . . . ?
CN1 N1 Li O2 121(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        31.40
_diffrn_measured_fraction_theta_full 0.929
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.118

data_sad2
_database_code_depnum_ccdc_archive 'CCDC 725439'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H200 Ga4 Li4 N8 O12 Si16'
_chemical_formula_weight         2222.56

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   20.0565(3)
_cell_length_b                   20.0565(3)
_cell_length_c                   15.0869(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6068.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1004
_cell_measurement_theta_min      3.116
_cell_measurement_theta_max      71.529

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4461
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35368
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         72.50
_reflns_number_total             5941
_reflns_number_gt                5153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+1.4576P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5941
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.273007(14) 0.021530(13) 0.937204(18) 0.02281(12) Uani 1 1 d . . .
C1 C 0.25765(12) -0.05155(11) 0.85109(15) 0.0287(5) Uani 1 1 d . . .
H1 H 0.2530 -0.0285 0.7956 0.034 Uiso 1 1 calc R . .
Si11 Si 0.33288(4) -0.10478(3) 0.83360(5) 0.03564(18) Uani 1 1 d . . .
C111 C 0.33017(17) -0.15027(15) 0.72418(19) 0.0487(7) Uani 1 1 d . . .
H11A H 0.2936 -0.1812 0.7242 0.058 Uiso 1 1 calc R . .
H11B H 0.3712 -0.1741 0.7156 0.058 Uiso 1 1 calc R . .
H11C H 0.3243 -0.1187 0.6770 0.058 Uiso 1 1 calc R . .
C112 C 0.40898(14) -0.05042(15) 0.82994(19) 0.0431(6) Uani 1 1 d . . .
H11D H 0.4060 -0.0206 0.7803 0.052 Uiso 1 1 calc R . .
H11E H 0.4480 -0.0778 0.8239 0.052 Uiso 1 1 calc R . .
H11F H 0.4119 -0.0251 0.8838 0.052 Uiso 1 1 calc R . .
C113 C 0.34175(18) -0.16808(14) 0.9241(2) 0.0503(8) Uani 1 1 d . . .
H11G H 0.3362 -0.1467 0.9806 0.060 Uiso 1 1 calc R . .
H11H H 0.3852 -0.1880 0.9211 0.060 Uiso 1 1 calc R . .
H11I H 0.3084 -0.2020 0.9171 0.060 Uiso 1 1 calc R . .
Si12 Si 0.17497(4) -0.09335(3) 0.86552(5) 0.03667(19) Uani 1 1 d . . .
C121 C 0.16196(18) -0.16327(14) 0.7855(2) 0.0554(8) Uani 1 1 d . . .
H12A H 0.1916 -0.1993 0.7998 0.066 Uiso 1 1 calc R . .
H12B H 0.1709 -0.1479 0.7264 0.066 Uiso 1 1 calc R . .
H12C H 0.1167 -0.1785 0.7892 0.066 Uiso 1 1 calc R . .
C122 C 0.16489(17) -0.12952(15) 0.9780(2) 0.0504(7) Uani 1 1 d . . .
H12D H 0.1997 -0.1614 0.9885 0.060 Uiso 1 1 calc R . .
H12E H 0.1223 -0.1512 0.9821 0.060 Uiso 1 1 calc R . .
H12F H 0.1674 -0.0946 1.0214 0.060 Uiso 1 1 calc R . .
C123 C 0.10780(15) -0.03032(15) 0.8451(2) 0.0471(7) Uani 1 1 d . . .
H12G H 0.0652 -0.0494 0.8594 0.057 Uiso 1 1 calc R . .
H12H H 0.1083 -0.0174 0.7838 0.057 Uiso 1 1 calc R . .
H12I H 0.1154 0.0082 0.8815 0.057 Uiso 1 1 calc R . .
C2 C 0.28582(12) 0.00953(11) 1.06710(14) 0.0258(5) Uani 1 1 d . . .
H2 H 0.2751 -0.0363 1.0785 0.031 Uiso 1 1 calc R . .
Si21 Si 0.22141(3) 0.05898(3) 1.12908(4) 0.02942(17) Uani 1 1 d . . .
C211 C 0.21102(15) 0.02837(16) 1.24524(18) 0.0453(7) Uani 1 1 d . . .
H21A H 0.2515 0.0357 1.2777 0.054 Uiso 1 1 calc R . .
H21B H 0.2010 -0.0184 1.2445 0.054 Uiso 1 1 calc R . .
H21C H 0.1752 0.0521 1.2732 0.054 Uiso 1 1 calc R . .
C212 C 0.13714(13) 0.05066(15) 1.07598(18) 0.0383(6) Uani 1 1 d . . .
H21D H 0.1047 0.0744 1.1106 0.046 Uiso 1 1 calc R . .
H21E H 0.1250 0.0044 1.0730 0.046 Uiso 1 1 calc R . .
H21F H 0.1386 0.0689 1.0172 0.046 Uiso 1 1 calc R . .
C213 C 0.24384(15) 0.14961(13) 1.13235(19) 0.0402(6) Uani 1 1 d . . .
H21G H 0.2833 0.1556 1.1674 0.048 Uiso 1 1 calc R . .
H21H H 0.2078 0.1744 1.1581 0.048 Uiso 1 1 calc R . .
H21I H 0.2519 0.1653 1.0732 0.048 Uiso 1 1 calc R . .
Si22 Si 0.37346(3) 0.02028(3) 1.10706(4) 0.02849(17) Uani 1 1 d . . .
C221 C 0.41467(14) 0.09222(14) 1.04948(19) 0.0407(6) Uani 1 1 d . . .
H22A H 0.4180 0.0829 0.9872 0.049 Uiso 1 1 calc R . .
H22B H 0.4585 0.0988 1.0735 0.049 Uiso 1 1 calc R . .
H22C H 0.3886 0.1318 1.0582 0.049 Uiso 1 1 calc R . .
C222 C 0.42440(14) -0.05623(14) 1.08837(19) 0.0401(6) Uani 1 1 d . . .
H22D H 0.4046 -0.0931 1.1193 0.048 Uiso 1 1 calc R . .
H22E H 0.4688 -0.0491 1.1101 0.048 Uiso 1 1 calc R . .
H22F H 0.4260 -0.0659 1.0261 0.048 Uiso 1 1 calc R . .
C223 C 0.38059(14) 0.03702(14) 1.22913(17) 0.0380(6) Uani 1 1 d . . .
H22G H 0.3588 0.0783 1.2430 0.046 Uiso 1 1 calc R . .
H22H H 0.4268 0.0399 1.2453 0.046 Uiso 1 1 calc R . .
H22I H 0.3599 0.0014 1.2615 0.046 Uiso 1 1 calc R . .
O1 O 0.30857(8) 0.09958(8) 0.88288(11) 0.0285(3) Uani 1 1 d . . .
O2 O 0.23113(8) 0.10271(8) 0.89977(11) 0.0289(4) Uani 1 1 d . . .
O3 O 0.25735(7) 0.17924(7) 0.68550(9) 0.0216(3) Uani 1 1 d . . .
N1 N 0.26664(9) 0.12136(9) 0.63588(12) 0.0217(4) Uani 1 1 d . . .
C3 C 0.33240(11) 0.09027(11) 0.65956(15) 0.0254(5) Uani 1 1 d . . .
H3A H 0.3330 0.0785 0.7212 0.030 Uiso 1 1 calc R . .
H3B H 0.3680 0.1213 0.6487 0.030 Uiso 1 1 calc R . .
C4 C 0.34179(13) 0.02695(12) 0.60165(17) 0.0334(5) Uani 1 1 d . . .
H4A H 0.3808 0.0321 0.5655 0.040 Uiso 1 1 calc R . .
H4B H 0.3485 -0.0110 0.6395 0.040 Uiso 1 1 calc R . .
C5 C 0.21158(11) 0.07281(11) 0.65556(16) 0.0255(5) Uani 1 1 d . . .
H5A H 0.1692 0.0919 0.6402 0.031 Uiso 1 1 calc R . .
H5B H 0.2112 0.0622 0.7176 0.031 Uiso 1 1 calc R . .
C6 C 0.22413(13) 0.00865(12) 0.59986(16) 0.0315(5) Uani 1 1 d . . .
H6A H 0.2293 -0.0287 0.6390 0.038 Uiso 1 1 calc R . .
H6B H 0.1861 0.0003 0.5627 0.038 Uiso 1 1 calc R . .
C7 C 0.26566(12) 0.13807(12) 0.53897(14) 0.0274(5) Uani 1 1 d . . .
H7A H 0.3008 0.1689 0.5254 0.033 Uiso 1 1 calc R . .
H7B H 0.2239 0.1584 0.5235 0.033 Uiso 1 1 calc R . .
C8 C 0.27528(13) 0.07262(12) 0.48583(15) 0.0315(5) Uani 1 1 d . . .
H8A H 0.2372 0.0655 0.4485 0.038 Uiso 1 1 calc R . .
H8B H 0.3138 0.0768 0.4484 0.038 Uiso 1 1 calc R . .
N2 N 0.28379(11) 0.01489(10) 0.54448(15) 0.0311(5) Uani 1 1 d . . .
Li1 Li 0.25974(18) 0.17641(18) 0.8203(2) 0.0242(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.02698(17) 0.01885(16) 0.02260(19) 0.00068(9) -0.00052(9) 0.00051(10)
C1 0.0387(13) 0.0213(10) 0.0260(11) -0.0013(8) -0.0046(9) 0.0006(9)
Si11 0.0479(4) 0.0267(3) 0.0323(4) -0.0035(3) -0.0030(3) 0.0086(3)
C111 0.068(2) 0.0370(14) 0.0412(16) -0.0107(12) 0.0018(14) 0.0114(14)
C112 0.0405(15) 0.0472(16) 0.0416(15) -0.0014(12) -0.0002(11) 0.0099(13)
C113 0.073(2) 0.0308(14) 0.0474(17) 0.0037(12) -0.0112(14) 0.0102(14)
Si12 0.0440(4) 0.0246(3) 0.0414(4) -0.0032(3) -0.0067(3) -0.0055(3)
C121 0.069(2) 0.0309(14) 0.067(2) -0.0128(13) -0.0207(17) -0.0066(14)
C122 0.0598(19) 0.0393(15) 0.0522(19) 0.0059(13) 0.0020(14) -0.0135(14)
C123 0.0406(15) 0.0389(15) 0.0618(19) -0.0080(13) -0.0120(13) -0.0044(12)
C2 0.0324(12) 0.0233(11) 0.0216(12) 0.0041(8) -0.0008(8) -0.0003(9)
Si21 0.0333(3) 0.0302(3) 0.0247(3) 0.0008(2) 0.0023(2) 0.0017(3)
C211 0.0493(16) 0.0564(18) 0.0302(14) 0.0088(12) 0.0080(11) 0.0044(14)
C212 0.0313(13) 0.0448(15) 0.0386(14) -0.0031(11) 0.0029(10) 0.0038(11)
C213 0.0467(15) 0.0324(13) 0.0415(15) -0.0048(10) -0.0049(11) 0.0050(12)
Si22 0.0309(3) 0.0275(3) 0.0270(3) 0.0034(2) -0.0037(2) 0.0004(3)
C221 0.0338(14) 0.0419(15) 0.0465(16) 0.0123(12) -0.0082(11) -0.0078(12)
C222 0.0390(14) 0.0431(15) 0.0384(14) 0.0012(11) -0.0047(11) 0.0112(12)
C223 0.0414(14) 0.0410(14) 0.0317(13) -0.0009(10) -0.0102(10) 0.0020(12)
O1 0.0252(8) 0.0248(8) 0.0356(9) 0.0062(6) 0.0011(6) -0.0020(6)
O2 0.0278(8) 0.0251(8) 0.0338(9) 0.0055(6) 0.0037(6) 0.0060(6)
O3 0.0232(7) 0.0182(7) 0.0234(7) -0.0042(5) -0.0007(6) 0.0011(6)
N1 0.0224(9) 0.0195(8) 0.0231(9) -0.0016(6) -0.0012(7) -0.0004(7)
C3 0.0236(11) 0.0254(11) 0.0271(11) -0.0021(8) -0.0027(8) 0.0020(9)
C4 0.0326(13) 0.0282(12) 0.0394(14) -0.0070(10) -0.0037(10) 0.0056(10)
C5 0.0235(10) 0.0221(10) 0.0307(12) 0.0007(8) 0.0014(8) -0.0045(9)
C6 0.0359(13) 0.0234(11) 0.0352(14) -0.0031(9) 0.0002(10) -0.0057(10)
C7 0.0327(12) 0.0277(11) 0.0217(11) 0.0006(8) -0.0012(9) -0.0009(9)
C8 0.0342(13) 0.0355(13) 0.0248(11) -0.0065(9) 0.0005(9) 0.0000(10)
N2 0.0329(11) 0.0262(10) 0.0342(11) -0.0082(8) -0.0015(8) 0.0007(8)
Li1 0.0250(18) 0.0202(17) 0.0274(19) 0.0014(14) -0.0018(14) -0.0005(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.9055(16) . ?
Ga1 O2 1.9171(15) . ?
Ga1 C1 1.983(2) . ?
Ga1 C2 1.991(2) . ?
C1 Si11 1.867(2) . ?
C1 Si12 1.871(3) . ?
C1 H1 0.9600 . ?
Si11 C113 1.873(3) . ?
Si11 C112 1.876(3) . ?
Si11 C111 1.887(3) . ?
C111 H11A 0.9599 . ?
C111 H11B 0.9599 . ?
C111 H11C 0.9599 . ?
C112 H11D 0.9599 . ?
C112 H11E 0.9599 . ?
C112 H11F 0.9599 . ?
C113 H11G 0.9599 . ?
C113 H11H 0.9599 . ?
C113 H11I 0.9599 . ?
Si12 C122 1.856(3) . ?
Si12 C121 1.869(3) . ?
Si12 C123 1.873(3) . ?
C121 H12A 0.9599 . ?
C121 H12B 0.9599 . ?
C121 H12C 0.9599 . ?
C122 H12D 0.9599 . ?
C122 H12E 0.9599 . ?
C122 H12F 0.9599 . ?
C123 H12G 0.9599 . ?
C123 H12H 0.9599 . ?
C123 H12I 0.9599 . ?
C2 Si22 1.871(2) . ?
C2 Si21 1.878(3) . ?
C2 H2 0.9600 . ?
Si21 C211 1.869(3) . ?
Si21 C213 1.873(3) . ?
Si21 C212 1.878(3) . ?
C211 H21A 0.9599 . ?
C211 H21B 0.9599 . ?
C211 H21C 0.9599 . ?
C212 H21D 0.9599 . ?
C212 H21E 0.9599 . ?
C212 H21F 0.9599 . ?
C213 H21G 0.9599 . ?
C213 H21H 0.9599 . ?
C213 H21I 0.9599 . ?
Si22 C222 1.865(3) . ?
Si22 C221 1.876(3) . ?
Si22 C223 1.878(3) . ?
C221 H22A 0.9599 . ?
C221 H22B 0.9599 . ?
C221 H22C 0.9599 . ?
C222 H22D 0.9599 . ?
C222 H22E 0.9599 . ?
C222 H22F 0.9599 . ?
C223 H22G 0.9599 . ?
C223 H22H 0.9599 . ?
C223 H22I 0.9599 . ?
O1 O2 1.575(2) . ?
O1 Li1 2.056(4) . ?
O2 Li1 1.988(4) . ?
O3 N1 1.394(2) . ?
O3 Li1 2.035(4) . ?
O3 Li1 2.035(4) 7_567 ?
O3 Li1 2.093(4) 8_657 ?
N1 C7 1.500(3) . ?
N1 C5 1.502(3) . ?
N1 C3 1.502(3) . ?
C3 C4 1.553(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 N2 1.468(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 C6 1.557(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 N2 1.465(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C8 1.550(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 N2 1.467(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
Li1 O3 2.035(4) 8_657 ?
Li1 O3 2.093(4) 7_567 ?
Li1 Li1 2.978(7) 2 ?
Li1 Li1 2.988(6) 7_567 ?
Li1 Li1 2.988(6) 8_657 ?

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
O1 Ga1 O2 48.67(7) . . ?
O1 Ga1 C1 112.56(9) . . ?
O2 Ga1 C1 111.52(9) . . ?
O1 Ga1 C2 118.32(8) . . ?
O2 Ga1 C2 116.69(9) . . ?
C1 Ga1 C2 125.14(9) . . ?
Si11 C1 Si12 118.46(12) . . ?
Si11 C1 Ga1 112.94(12) . . ?
Si12 C1 Ga1 113.12(12) . . ?
Si11 C1 H1 103.3 . . ?
Si12 C1 H1 103.3 . . ?
Ga1 C1 H1 103.3 . . ?
C1 Si11 C113 111.18(14) . . ?
C1 Si11 C112 109.23(12) . . ?
C113 Si11 C112 109.75(14) . . ?
C1 Si11 C111 112.14(13) . . ?
C113 Si11 C111 108.23(14) . . ?
C112 Si11 C111 106.18(14) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 Si12 C121 106.39(15) . . ?
C122 Si12 C1 112.22(13) . . ?
C121 Si12 C1 112.63(14) . . ?
C122 Si12 C123 109.63(16) . . ?
C121 Si12 C123 107.43(14) . . ?
C1 Si12 C123 108.42(12) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si22 C2 Si21 115.15(12) . . ?
Si22 C2 Ga1 115.11(11) . . ?
Si21 C2 Ga1 109.72(12) . . ?
Si22 C2 H2 105.3 . . ?
Si21 C2 H2 105.3 . . ?
Ga1 C2 H2 105.3 . . ?
C211 Si21 C213 108.72(14) . . ?
C211 Si21 C2 111.73(12) . . ?
C213 Si21 C2 111.12(12) . . ?
C211 Si21 C212 105.70(13) . . ?
C213 Si21 C212 108.28(13) . . ?
C2 Si21 C212 111.09(11) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C222 Si22 C2 111.79(12) . . ?
C222 Si22 C221 108.75(14) . . ?
C2 Si22 C221 110.70(11) . . ?
C222 Si22 C223 104.69(12) . . ?
C2 Si22 C223 114.10(11) . . ?
C221 Si22 C223 106.45(13) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
O2 O1 Ga1 66.05(8) . . ?
O2 O1 Li1 64.83(13) . . ?
Ga1 O1 Li1 129.43(13) . . ?
O1 O2 Ga1 65.28(8) . . ?
O1 O2 Li1 69.36(13) . . ?
Ga1 O2 Li1 133.06(13) . . ?
N1 O3 Li1 120.69(15) . . ?
N1 O3 Li1 125.77(15) . 7_567 ?
Li1 O3 Li1 94.49(15) . 7_567 ?
N1 O3 Li1 122.37(15) . 8_657 ?
Li1 O3 Li1 92.76(15) . 8_657 ?
Li1 O3 Li1 92.33(15) 7_567 8_657 ?
O3 N1 C7 109.62(16) . . ?
O3 N1 C5 109.61(16) . . ?
C7 N1 C5 109.14(17) . . ?
O3 N1 C3 109.59(15) . . ?
C7 N1 C3 109.63(17) . . ?
C5 N1 C3 109.23(17) . . ?
N1 C3 C4 108.19(17) . . ?
N1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 111.65(19) . . ?
N2 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 108.08(18) . . ?
N1 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C5 111.66(18) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C8 108.26(18) . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 111.76(19) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C6 N2 C8 108.5(2) . . ?
C6 N2 C4 109.0(2) . . ?
C8 N2 C4 108.45(19) . . ?
O2 Li1 O3 128.08(19) . . ?
O2 Li1 O3 142.4(2) . 8_657 ?
O3 Li1 O3 87.08(15) . 8_657 ?
O2 Li1 O1 45.81(10) . . ?
O3 Li1 O1 119.42(19) . . ?
O3 Li1 O1 109.34(17) 8_657 . ?
O2 Li1 O3 105.93(18) . 7_567 ?
O3 Li1 O3 85.56(15) . 7_567 ?
O3 Li1 O3 87.47(15) 8_657 7_567 ?
O1 Li1 O3 149.6(2) . 7_567 ?
O2 Li1 Li1 134.37(16) . 2 ?
O3 Li1 Li1 88.24(11) . 2 ?
O3 Li1 Li1 44.61(10) 8_657 2 ?
O1 Li1 Li1 143.67(17) . 2 ?
O3 Li1 Li1 43.07(10) 7_567 2 ?
O2 Li1 Li1 125.82(19) . 7_567 ?
O3 Li1 Li1 42.76(12) . 7_567 ?
O3 Li1 Li1 87.94(11) 8_657 7_567 ?
O1 Li1 Li1 156.0(2) . 7_567 ?
O3 Li1 Li1 42.85(7) 7_567 7_567 ?
Li1 Li1 Li1 60.12(7) 2 7_567 ?
O2 Li1 Li1 165.4(2) . 8_657 ?
O3 Li1 Li1 44.38(13) . 8_657 ?
O3 Li1 Li1 42.75(8) 8_657 8_657 ?
O1 Li1 Li1 122.76(19) . 8_657 ?
O3 Li1 Li1 86.91(10) 7_567 8_657 ?
Li1 Li1 Li1 60.12(7) 2 8_657 ?
Li1 Li1 Li1 59.76(14) 7_567 8_657 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ga1 C1 Si11 87.10(13) . . . . ?
O2 Ga1 C1 Si11 139.87(10) . . . . ?
C2 Ga1 C1 Si11 -69.91(16) . . . . ?
O1 Ga1 C1 Si12 -134.89(10) . . . . ?
O2 Ga1 C1 Si12 -82.11(13) . . . . ?
C2 Ga1 C1 Si12 68.11(16) . . . . ?
Si12 C1 Si11 C113 -54.45(18) . . . . ?
Ga1 C1 Si11 C113 81.14(16) . . . . ?
Si12 C1 Si11 C112 -175.72(14) . . . . ?
Ga1 C1 Si11 C112 -40.12(16) . . . . ?
Si12 C1 Si11 C111 66.87(18) . . . . ?
Ga1 C1 Si11 C111 -157.54(14) . . . . ?
Si11 C1 Si12 C122 76.76(17) . . . . ?
Ga1 C1 Si12 C122 -58.76(17) . . . . ?
Si11 C1 Si12 C121 -43.27(19) . . . . ?
Ga1 C1 Si12 C121 -178.79(13) . . . . ?
Si11 C1 Si12 C123 -162.01(15) . . . . ?
Ga1 C1 Si12 C123 62.47(16) . . . . ?
O1 Ga1 C2 Si22 -50.30(15) . . . . ?
O2 Ga1 C2 Si22 -105.63(13) . . . . ?
C1 Ga1 C2 Si22 105.51(14) . . . . ?
O1 Ga1 C2 Si21 81.51(12) . . . . ?
O2 Ga1 C2 Si21 26.18(14) . . . . ?
C1 Ga1 C2 Si21 -122.68(12) . . . . ?
Si22 C2 Si21 C211 -67.86(16) . . . . ?
Ga1 C2 Si21 C211 160.34(13) . . . . ?
Si22 C2 Si21 C213 53.75(16) . . . . ?
Ga1 C2 Si21 C213 -78.04(14) . . . . ?
Si22 C2 Si21 C212 174.37(13) . . . . ?
Ga1 C2 Si21 C212 42.58(15) . . . . ?
Si21 C2 Si22 C222 150.14(13) . . . . ?
Ga1 C2 Si22 C222 -80.68(15) . . . . ?
Si21 C2 Si22 C221 -88.46(15) . . . . ?
Ga1 C2 Si22 C221 40.73(17) . . . . ?
Si21 C2 Si22 C223 31.58(17) . . . . ?
Ga1 C2 Si22 C223 160.77(13) . . . . ?
C1 Ga1 O1 O2 99.41(11) . . . . ?
C2 Ga1 O1 O2 -101.86(12) . . . . ?
O2 Ga1 O1 Li1 -14.60(16) . . . . ?
C1 Ga1 O1 Li1 84.81(19) . . . . ?
C2 Ga1 O1 Li1 -116.47(18) . . . . ?
Li1 O1 O2 Ga1 167.57(14) . . . . ?
Ga1 O1 O2 Li1 -167.57(14) . . . . ?
C1 Ga1 O2 O1 -101.68(11) . . . . ?
C2 Ga1 O2 O1 105.36(11) . . . . ?
O1 Ga1 O2 Li1 16.00(18) . . . . ?
C1 Ga1 O2 Li1 -85.7(2) . . . . ?
C2 Ga1 O2 Li1 121.35(19) . . . . ?
Li1 O3 N1 C7 -177.38(17) . . . . ?
Li1 O3 N1 C7 60.0(2) 7_567 . . . ?
Li1 O3 N1 C7 -61.1(2) 8_657 . . . ?
Li1 O3 N1 C5 62.9(2) . . . . ?
Li1 O3 N1 C5 -59.8(2) 7_567 . . . ?
Li1 O3 N1 C5 179.12(17) 8_657 . . . ?
Li1 O3 N1 C3 -57.0(2) . . . . ?
Li1 O3 N1 C3 -179.68(18) 7_567 . . . ?
Li1 O3 N1 C3 59.3(2) 8_657 . . . ?
O3 N1 C3 C4 -178.74(17) . . . . ?
C7 N1 C3 C4 -58.4(2) . . . . ?
C5 N1 C3 C4 61.2(2) . . . . ?
N1 C3 C4 N2 -2.1(3) . . . . ?
O3 N1 C5 C6 -179.35(17) . . . . ?
C7 N1 C5 C6 60.6(2) . . . . ?
C3 N1 C5 C6 -59.3(2) . . . . ?
N1 C5 C6 N2 -1.2(3) . . . . ?
O3 N1 C7 C8 -179.36(17) . . . . ?
C5 N1 C7 C8 -59.3(2) . . . . ?
C3 N1 C7 C8 60.3(2) . . . . ?
N1 C7 C8 N2 -1.2(3) . . . . ?
C5 C6 N2 C8 -58.4(2) . . . . ?
C5 C6 N2 C4 59.5(3) . . . . ?
C7 C8 N2 C6 59.9(2) . . . . ?
C7 C8 N2 C4 -58.4(3) . . . . ?
C3 C4 N2 C6 -57.6(3) . . . . ?
C3 C4 N2 C8 60.3(3) . . . . ?
O1 O2 Li1 O3 96.2(2) . . . . ?
Ga1 O2 Li1 O3 80.7(3) . . . . ?
O1 O2 Li1 O3 -59.6(3) . . . 8_657 ?
Ga1 O2 Li1 O3 -75.1(4) . . . 8_657 ?
Ga1 O2 Li1 O1 -15.52(17) . . . . ?
O1 O2 Li1 O3 -166.79(19) . . . 7_567 ?
Ga1 O2 Li1 O3 177.69(11) . . . 7_567 ?
O1 O2 Li1 Li1 -128.4(3) . . . 2 ?
Ga1 O2 Li1 Li1 -143.9(2) . . . 2 ?
O1 O2 Li1 Li1 150.4(3) . . . 7_567 ?
Ga1 O2 Li1 Li1 134.93(16) . . . 7_567 ?
O1 O2 Li1 Li1 42.6(8) . . . 8_657 ?
Ga1 O2 Li1 Li1 27.1(10) . . . 8_657 ?
N1 O3 Li1 O2 -32.4(3) . . . . ?
Li1 O3 Li1 O2 104.4(3) 7_567 . . . ?
Li1 O3 Li1 O2 -163.1(3) 8_657 . . . ?
N1 O3 Li1 O3 133.12(17) . . . 8_657 ?
Li1 O3 Li1 O3 -90.124(11) 7_567 . . 8_657 ?
Li1 O3 Li1 O3 2.43(15) 8_657 . . 8_657 ?
N1 O3 Li1 O1 22.5(3) . . . . ?
Li1 O3 Li1 O1 159.3(2) 7_567 . . . ?
Li1 O3 Li1 O1 -108.2(3) 8_657 . . . ?
N1 O3 Li1 O3 -139.19(16) . . . 7_567 ?
Li1 O3 Li1 O3 -2.44(15) 7_567 . . 7_567 ?
Li1 O3 Li1 O3 90.115(10) 8_657 . . 7_567 ?
N1 O3 Li1 Li1 177.75(15) . . . 2 ?
Li1 O3 Li1 Li1 -45.49(11) 7_567 . . 2 ?
Li1 O3 Li1 Li1 47.06(10) 8_657 . . 2 ?
N1 O3 Li1 Li1 -136.75(17) . . . 7_567 ?
Li1 O3 Li1 Li1 92.55(16) 8_657 . . 7_567 ?
N1 O3 Li1 Li1 130.69(16) . . . 8_657 ?
Li1 O3 Li1 Li1 -92.55(16) 7_567 . . 8_657 ?
Ga1 O1 Li1 O2 14.75(16) . . . . ?
O2 O1 Li1 O3 -116.1(2) . . . . ?
Ga1 O1 Li1 O3 -101.3(2) . . . . ?
O2 O1 Li1 O3 146.1(2) . . . 8_657 ?
Ga1 O1 Li1 O3 160.88(12) . . . 8_657 ?
O2 O1 Li1 O3 25.7(4) . . . 7_567 ?
Ga1 O1 Li1 O3 40.5(5) . . . 7_567 ?
O2 O1 Li1 Li1 108.9(3) . . . 2 ?
Ga1 O1 Li1 Li1 123.7(3) . . . 2 ?
O2 O1 Li1 Li1 -79.8(5) . . . 7_567 ?
Ga1 O1 Li1 Li1 -65.0(6) . . . 7_567 ?
O2 O1 Li1 Li1 -168.3(3) . . . 8_657 ?
Ga1 O1 Li1 Li1 -153.52(14) . . . 8_657 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.098