# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Gerald Linti'
_publ_contact_author_email       GERALD.LINTI@ACI.UNI-HEIDELBERG.DE

_publ_section_title              
;
A Decagallane(6) Cluster Ga10[Si(CMe3)3]6 with an
Unprecedented Structure
;
loop_
_publ_author_name
'Gerald Linti'
'A Seifert'

# Attachment 'Decagallane_linti.cif'

data_11_1c
_database_code_depnum_ccdc_archive 'CCDC 602531'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 Ga10 Si6, C48 H108 Ga4 Si4, C4 H8 O'
_chemical_formula_sum            'C124 H278 Ga14 O Si10'
_chemical_formula_weight         3042.44

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_int_tables_number      9

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                   47.271(10)
_cell_length_b                   21.174(4)
_cell_length_c                   16.663(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.54(3)
_cell_angle_gamma                90.00
_cell_volume                     15903(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5001
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6416
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Crystals were not diffracting at theta higher than 22.4.
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'stoe ipds1'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44359
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         22.38
_reflns_number_total             20193
_reflns_number_gt                14656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0504P)^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   -0.004(11)
_refine_ls_number_reflns         20193
_refine_ls_number_parameters     1427
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001

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 0.782619(13) 0.74852(4) 0.65331(4) 0.02444(17) Uani 1 1 d . . .
Ga2 Ga 0.823621(14) 0.84835(4) 0.66286(4) 0.0297(2) Uani 1 1 d . . .
Ga3 Ga 0.876777(13) 0.80666(3) 0.72525(4) 0.02243(18) Uani 1 1 d . . .
Ga4 Ga 0.878056(14) 0.68689(3) 0.74271(4) 0.02525(19) Uani 1 1 d . . .
Ga5 Ga 0.826534(15) 0.63982(4) 0.70956(5) 0.0354(2) Uani 1 1 d . . .
Ga6 Ga 0.833196(12) 0.75211(4) 0.78339(3) 0.02145(17) Uani 1 1 d . . .
Ga7 Ga 0.837308(15) 0.73142(4) 0.61200(4) 0.0304(2) Uani 1 1 d . . .
Ga8 Ga 0.775825(15) 0.63628(4) 0.61964(5) 0.0330(2) Uani 1 1 d . . .
Ga9 Ga 0.770809(14) 0.85446(4) 0.58013(4) 0.0295(2) Uani 1 1 d . . .
Ga10 Ga 0.795781(16) 0.78614(4) 0.50245(4) 0.0330(2) Uani 1 1 d . . .
Si1 Si 0.91158(4) 0.89718(9) 0.73592(11) 0.0267(5) Uani 1 1 d . . .
Si2 Si 0.91172(4) 0.59420(9) 0.75186(12) 0.0309(5) Uani 1 1 d . . .
Si3 Si 0.83015(3) 0.76334(9) 0.92802(10) 0.0243(5) Uani 1 1 d . . .
Si4 Si 0.73976(4) 0.55187(9) 0.57923(11) 0.0281(5) Uani 1 1 d . . .
Si5 Si 0.73074(4) 0.92747(9) 0.56952(11) 0.0277(5) Uani 1 1 d . . .
Si6 Si 0.79872(4) 0.76477(9) 0.36038(10) 0.0274(5) Uani 1 1 d . . .
C1 C 0.91691(15) 0.8999(3) 0.6249(4) 0.040(2) Uani 1 1 d . . .
C2 C 0.91969(16) 0.8354(4) 0.5909(5) 0.057(2) Uani 1 1 d . . .
H2A H 0.9212 0.8391 0.5337 0.085 Uiso 1 1 calc R . .
H2B H 0.9022 0.8102 0.5897 0.085 Uiso 1 1 calc R . .
H2C H 0.9375 0.8146 0.6270 0.085 Uiso 1 1 calc R . .
C3 C 0.88810(16) 0.9304(4) 0.5623(5) 0.055(3) Uani 1 1 d . . .
H3A H 0.8903 0.9324 0.5057 0.082 Uiso 1 1 calc R . .
H3B H 0.8854 0.9731 0.5814 0.082 Uiso 1 1 calc R . .
H3C H 0.8708 0.9044 0.5610 0.082 Uiso 1 1 calc R . .
C4 C 0.94361(15) 0.9397(4) 0.6207(5) 0.059(3) Uani 1 1 d . . .
H4A H 0.9438 0.9425 0.5622 0.088 Uiso 1 1 calc R . .
H4B H 0.9620 0.9197 0.6550 0.088 Uiso 1 1 calc R . .
H4C H 0.9421 0.9822 0.6424 0.088 Uiso 1 1 calc R . .
C5 C 0.89511(15) 0.9764(3) 0.7619(5) 0.041(2) Uani 1 1 d . . .
C6 C 0.86269(16) 0.9851(3) 0.7183(5) 0.053(3) Uani 1 1 d . . .
H6A H 0.8567 1.0279 0.7289 0.080 Uiso 1 1 calc R . .
H6B H 0.8513 0.9542 0.7397 0.080 Uiso 1 1 calc R . .
H6C H 0.8588 0.9791 0.6576 0.080 Uiso 1 1 calc R . .
C7 C 0.91141(16) 1.0329(3) 0.7399(5) 0.055(3) Uani 1 1 d . . .
H7A H 0.9054 1.0715 0.7628 0.082 Uiso 1 1 calc R . .
H7B H 0.9065 1.0366 0.6786 0.082 Uiso 1 1 calc R . .
H7C H 0.9329 1.0269 0.7642 0.082 Uiso 1 1 calc R . .
C8 C 0.89862(17) 0.9798(4) 0.8546(5) 0.060(3) Uani 1 1 d . . .
H8A H 0.8916 1.0209 0.8678 0.090 Uiso 1 1 calc R . .
H8B H 0.9196 0.9745 0.8865 0.090 Uiso 1 1 calc R . .
H8C H 0.8869 0.9461 0.8697 0.090 Uiso 1 1 calc R . .
C9 C 0.94863(13) 0.8779(4) 0.8233(5) 0.042(2) Uani 1 1 d . . .
C10 C 0.97002(15) 0.9321(4) 0.8453(5) 0.054(3) Uani 1 1 d . . .
H10A H 0.9873 0.9201 0.8924 0.081 Uiso 1 1 calc R . .
H10B H 0.9602 0.9687 0.8615 0.081 Uiso 1 1 calc R . .
H10C H 0.9765 0.9430 0.7964 0.081 Uiso 1 1 calc R . .
C11 C 0.96461(16) 0.8244(4) 0.7893(6) 0.060(3) Uani 1 1 d . . .
H11A H 0.9833 0.8136 0.8321 0.091 Uiso 1 1 calc R . .
H11B H 0.9688 0.8391 0.7382 0.091 Uiso 1 1 calc R . .
H11C H 0.9518 0.7871 0.7761 0.091 Uiso 1 1 calc R . .
C12 C 0.94319(17) 0.8511(4) 0.9012(4) 0.060(3) Uani 1 1 d . . .
H12A H 0.9620 0.8365 0.9402 0.090 Uiso 1 1 calc R . .
H12B H 0.9293 0.8155 0.8856 0.090 Uiso 1 1 calc R . .
H12C H 0.9347 0.8839 0.9285 0.090 Uiso 1 1 calc R . .
C13 C 0.89005(17) 0.5155(4) 0.7420(5) 0.108(4) Uani 1 1 d D . .
C14 C 0.8698(2) 0.5098(6) 0.6462(8) 0.207(7) Uani 1 1 d D . .
H14A H 0.8640 0.4656 0.6335 0.311 Uiso 1 1 calc R . .
H14B H 0.8811 0.5243 0.6090 0.311 Uiso 1 1 calc R . .
H14C H 0.8521 0.5360 0.6375 0.311 Uiso 1 1 calc R . .
C15 C 0.87119(19) 0.5113(4) 0.8022(6) 0.082(3) Uani 1 1 d D . .
H15A H 0.8602 0.4713 0.7929 0.124 Uiso 1 1 calc R . .
H15B H 0.8572 0.5466 0.7917 0.124 Uiso 1 1 calc R . .
H15C H 0.8841 0.5131 0.8604 0.124 Uiso 1 1 calc R . .
C16 C 0.91136(19) 0.4577(4) 0.7697(9) 0.112(5) Uani 1 1 d D . .
H16A H 0.8997 0.4186 0.7597 0.168 Uiso 1 1 calc R . .
H16B H 0.9222 0.4613 0.8297 0.168 Uiso 1 1 calc R . .
H16C H 0.9255 0.4569 0.7369 0.168 Uiso 1 1 calc R . .
C17 C 0.92731(18) 0.6055(4) 0.6551(5) 0.130(4) Uani 1 1 d D . .
C18 C 0.90319(17) 0.6232(5) 0.5774(4) 0.071(3) Uani 1 1 d D . .
H18A H 0.9118 0.6325 0.5321 0.107 Uiso 1 1 calc R . .
H18B H 0.8928 0.6606 0.5887 0.107 Uiso 1 1 calc R . .
H18C H 0.8892 0.5880 0.5605 0.107 Uiso 1 1 calc R . .
C19 C 0.94051(19) 0.5417(4) 0.6335(6) 0.088(4) Uani 1 1 d D . .
H19A H 0.9480 0.5481 0.5853 0.133 Uiso 1 1 calc R . .
H19B H 0.9250 0.5093 0.6196 0.133 Uiso 1 1 calc R . .
H19C H 0.9568 0.5279 0.6822 0.133 Uiso 1 1 calc R . .
C20 C 0.9503(2) 0.6623(5) 0.6799(13) 0.314(7) Uani 1 1 d D . .
H20A H 0.9650 0.6581 0.6494 0.471 Uiso 1 1 calc R . .
H20B H 0.9604 0.6612 0.7406 0.471 Uiso 1 1 calc R . .
H20C H 0.9398 0.7024 0.6650 0.471 Uiso 1 1 calc R . .
C21 C 0.94418(16) 0.5988(3) 0.8529(6) 0.123(4) Uani 1 1 d D . .
C22 C 0.97256(14) 0.5649(4) 0.8482(5) 0.058(3) Uani 1 1 d D . .
H22A H 0.9743 0.5690 0.7913 0.087 Uiso 1 1 calc R . .
H22B H 0.9715 0.5200 0.8617 0.087 Uiso 1 1 calc R . .
H22C H 0.9899 0.5840 0.8888 0.087 Uiso 1 1 calc R . .
C23 C 0.95203(16) 0.6657(3) 0.8825(5) 0.060(3) Uani 1 1 d D . .
H23A H 0.9627 0.6858 0.8473 0.089 Uiso 1 1 calc R . .
H23B H 0.9646 0.6653 0.9412 0.089 Uiso 1 1 calc R . .
H23C H 0.9338 0.6894 0.8782 0.089 Uiso 1 1 calc R . .
C24 C 0.9334(3) 0.5676(7) 0.9269(7) 0.236(7) Uani 1 1 d D . .
H24A H 0.9429 0.5895 0.9801 0.354 Uiso 1 1 calc R . .
H24B H 0.9389 0.5229 0.9326 0.354 Uiso 1 1 calc R . .
H24C H 0.9118 0.5716 0.9131 0.354 Uiso 1 1 calc R . .
C25 C 0.85527(14) 0.6984(4) 0.9950(4) 0.047(2) Uani 1 1 d . . .
C26 C 0.86122(16) 0.7101(5) 1.0911(4) 0.061(3) Uani 1 1 d . . .
H26A H 0.8755 0.6789 1.1231 0.091 Uiso 1 1 calc R . .
H26B H 0.8426 0.7060 1.1051 0.091 Uiso 1 1 calc R . .
H26C H 0.8693 0.7527 1.1055 0.091 Uiso 1 1 calc R . .
C27 C 0.84166(17) 0.6335(4) 0.9737(5) 0.053(2) Uani 1 1 d . . .
H27A H 0.8562 0.6012 1.0011 0.080 Uiso 1 1 calc R . .
H27B H 0.8357 0.6273 0.9125 0.080 Uiso 1 1 calc R . .
H27C H 0.8242 0.6298 0.9935 0.080 Uiso 1 1 calc R . .
C28 C 0.88572(15) 0.6939(5) 0.9802(5) 0.067(3) Uani 1 1 d . . .
H28A H 0.8978 0.6619 1.0176 0.100 Uiso 1 1 calc R . .
H28B H 0.8957 0.7349 0.9919 0.100 Uiso 1 1 calc R . .
H28C H 0.8831 0.6821 0.9215 0.100 Uiso 1 1 calc R . .
C29 C 0.84361(14) 0.8481(3) 0.9704(4) 0.036(2) Uani 1 1 d . . .
C30 C 0.87764(17) 0.8505(4) 0.9913(5) 0.062(3) Uani 1 1 d . . .
H30A H 0.8845 0.8941 1.0037 0.092 Uiso 1 1 calc R . .
H30B H 0.8834 0.8350 0.9430 0.092 Uiso 1 1 calc R . .
H30C H 0.8867 0.8238 1.0403 0.092 Uiso 1 1 calc R . .
C31 C 0.83103(16) 0.8990(4) 0.9019(5) 0.051(2) Uani 1 1 d . . .
H31A H 0.8404 0.9398 0.9214 0.077 Uiso 1 1 calc R . .
H31B H 0.8095 0.9025 0.8911 0.077 Uiso 1 1 calc R . .
H31C H 0.8352 0.8869 0.8499 0.077 Uiso 1 1 calc R . .
C32 C 0.83555(17) 0.8674(4) 1.0480(5) 0.060(3) Uani 1 1 d . . .
H32A H 0.8462 0.9061 1.0713 0.090 Uiso 1 1 calc R . .
H32B H 0.8411 0.8336 1.0900 0.090 Uiso 1 1 calc R . .
H32C H 0.8141 0.8749 1.0330 0.090 Uiso 1 1 calc R . .
C33 C 0.78855(11) 0.7500(4) 0.9244(3) 0.0282(17) Uani 1 1 d . . .
C34 C 0.78549(13) 0.7399(4) 1.0123(4) 0.038(2) Uani 1 1 d . . .
H34A H 0.7644 0.7369 1.0084 0.057 Uiso 1 1 calc R . .
H34B H 0.7944 0.7756 1.0485 0.057 Uiso 1 1 calc R . .
H34C H 0.7956 0.7008 1.0364 0.057 Uiso 1 1 calc R . .
C35 C 0.77432(14) 0.6960(3) 0.8700(4) 0.037(2) Uani 1 1 d . . .
H35A H 0.7539 0.6910 0.8717 0.055 Uiso 1 1 calc R . .
H35B H 0.7855 0.6573 0.8904 0.055 Uiso 1 1 calc R . .
H35C H 0.7742 0.7042 0.8119 0.055 Uiso 1 1 calc R . .
C36 C 0.77072(14) 0.8081(4) 0.8859(4) 0.043(2) Uani 1 1 d . . .
H36A H 0.7500 0.8022 0.8841 0.065 Uiso 1 1 calc R . .
H36B H 0.7718 0.8144 0.8287 0.065 Uiso 1 1 calc R . .
H36C H 0.7788 0.8452 0.9203 0.065 Uiso 1 1 calc R . .
C37 C 0.72971(15) 0.5320(4) 0.6800(4) 0.044(2) Uani 1 1 d . . .
C38 C 0.70919(18) 0.5844(6) 0.6985(5) 0.088(4) Uani 1 1 d . . .
H38A H 0.7070 0.5776 0.7545 0.133 Uiso 1 1 calc R . .
H38B H 0.6897 0.5824 0.6561 0.133 Uiso 1 1 calc R . .
H38C H 0.7180 0.6260 0.6965 0.133 Uiso 1 1 calc R . .
C39 C 0.75731(16) 0.5340(4) 0.7568(4) 0.054(3) Uani 1 1 d . . .
H39A H 0.7515 0.5285 0.8081 0.081 Uiso 1 1 calc R . .
H39B H 0.7673 0.5747 0.7588 0.081 Uiso 1 1 calc R . .
H39C H 0.7708 0.4999 0.7528 0.081 Uiso 1 1 calc R . .
C40 C 0.71417(17) 0.4689(5) 0.6769(5) 0.066(3) Uani 1 1 d . . .
H40A H 0.7072 0.4647 0.7263 0.099 Uiso 1 1 calc R . .
H40B H 0.7281 0.4346 0.6766 0.099 Uiso 1 1 calc R . .
H40C H 0.6972 0.4666 0.6256 0.099 Uiso 1 1 calc R . .
C41 C 0.76059(14) 0.4811(3) 0.5471(4) 0.0319(18) Uani 1 1 d . . .
C42 C 0.74004(16) 0.4300(3) 0.5006(5) 0.050(2) Uani 1 1 d . . .
H42A H 0.7515 0.3976 0.4821 0.075 Uiso 1 1 calc R . .
H42B H 0.7253 0.4482 0.4514 0.075 Uiso 1 1 calc R . .
H42C H 0.7299 0.4109 0.5379 0.075 Uiso 1 1 calc R . .
C43 C 0.78275(17) 0.4512(4) 0.6224(4) 0.047(2) Uani 1 1 d . . .
H43A H 0.7926 0.4159 0.6038 0.070 Uiso 1 1 calc R . .
H43B H 0.7724 0.4356 0.6614 0.070 Uiso 1 1 calc R . .
H43C H 0.7976 0.4827 0.6510 0.070 Uiso 1 1 calc R . .
C44 C 0.77869(15) 0.5070(4) 0.4919(5) 0.049(2) Uani 1 1 d . . .
H44A H 0.7898 0.4725 0.4763 0.074 Uiso 1 1 calc R . .
H44B H 0.7926 0.5392 0.5233 0.074 Uiso 1 1 calc R . .
H44C H 0.7653 0.5259 0.4409 0.074 Uiso 1 1 calc R . .
C45 C 0.70574(13) 0.5795(3) 0.4887(4) 0.036(2) Uani 1 1 d . . .
C46 C 0.71278(17) 0.5795(4) 0.4053(5) 0.061(3) Uani 1 1 d . . .
H46A H 0.6959 0.5968 0.3611 0.091 Uiso 1 1 calc R . .
H46B H 0.7166 0.5361 0.3908 0.091 Uiso 1 1 calc R . .
H46C H 0.7304 0.6055 0.4104 0.091 Uiso 1 1 calc R . .
C47 C 0.69751(16) 0.6468(4) 0.5001(6) 0.068(3) Uani 1 1 d . . .
H47A H 0.6788 0.6572 0.4573 0.102 Uiso 1 1 calc R . .
H47B H 0.7132 0.6751 0.4941 0.102 Uiso 1 1 calc R . .
H47C H 0.6952 0.6520 0.5562 0.102 Uiso 1 1 calc R . .
C48 C 0.67828(15) 0.5377(4) 0.4798(5) 0.052(2) Uani 1 1 d . . .
H48A H 0.6613 0.5552 0.4361 0.078 Uiso 1 1 calc R . .
H48B H 0.6738 0.5365 0.5335 0.078 Uiso 1 1 calc R . .
H48C H 0.6823 0.4948 0.4639 0.078 Uiso 1 1 calc R . .
C49 C 0.72689(15) 0.9414(4) 0.6799(4) 0.043(2) Uani 1 1 d . . .
C50 C 0.75788(15) 0.9496(4) 0.7445(4) 0.048(2) Uani 1 1 d . . .
H50A H 0.7562 0.9461 0.8016 0.072 Uiso 1 1 calc R . .
H50B H 0.7658 0.9912 0.7372 0.072 Uiso 1 1 calc R . .
H50C H 0.7712 0.9166 0.7358 0.072 Uiso 1 1 calc R . .
C51 C 0.70797(17) 0.9993(4) 0.6845(5) 0.062(3) Uani 1 1 d . . .
H51A H 0.7067 1.0037 0.7419 0.092 Uiso 1 1 calc R . .
H51B H 0.6880 0.9941 0.6451 0.092 Uiso 1 1 calc R . .
H51C H 0.7171 1.0373 0.6696 0.092 Uiso 1 1 calc R . .
C52 C 0.71371(16) 0.8836(5) 0.7087(5) 0.068(3) Uani 1 1 d . . .
H52A H 0.7136 0.8896 0.7669 0.101 Uiso 1 1 calc R . .
H52B H 0.7257 0.8464 0.7055 0.101 Uiso 1 1 calc R . .
H52C H 0.6933 0.8773 0.6723 0.101 Uiso 1 1 calc R . .
C53 C 0.74181(17) 1.0041(4) 0.5249(5) 0.052(2) Uani 1 1 d . . .
C54 C 0.7150(2) 1.0491(4) 0.4848(6) 0.080(3) Uani 1 1 d . . .
H54A H 0.7218 1.0854 0.4591 0.120 Uiso 1 1 calc R . .
H54B H 0.7067 1.0640 0.5286 0.120 Uiso 1 1 calc R . .
H54C H 0.6998 1.0262 0.4416 0.120 Uiso 1 1 calc R . .
C55 C 0.76422(18) 1.0425(4) 0.5889(6) 0.065(3) Uani 1 1 d . . .
H55A H 0.7702 1.0789 0.5613 0.097 Uiso 1 1 calc R . .
H55B H 0.7817 1.0164 0.6155 0.097 Uiso 1 1 calc R . .
H55C H 0.7555 1.0574 0.6319 0.097 Uiso 1 1 calc R . .
C56 C 0.7568(2) 0.9897(4) 0.4558(5) 0.073(3) Uani 1 1 d . . .
H56A H 0.7603 1.0294 0.4300 0.110 Uiso 1 1 calc R . .
H56B H 0.7438 0.9625 0.4126 0.110 Uiso 1 1 calc R . .
H56C H 0.7757 0.9682 0.4811 0.110 Uiso 1 1 calc R . .
C57 C 0.69543(14) 0.8879(4) 0.4936(5) 0.046(2) Uani 1 1 d . . .
C58 C 0.6972(2) 0.8911(5) 0.4022(6) 0.080(3) Uani 1 1 d . . .
H58A H 0.6797 0.8708 0.3639 0.120 Uiso 1 1 calc R . .
H58B H 0.7152 0.8693 0.3992 0.120 Uiso 1 1 calc R . .
H58C H 0.6980 0.9354 0.3858 0.120 Uiso 1 1 calc R . .
C59 C 0.66645(17) 0.9199(5) 0.4965(6) 0.077(3) Uani 1 1 d . . .
H59A H 0.6495 0.8996 0.4558 0.116 Uiso 1 1 calc R . .
H59B H 0.6669 0.9648 0.4824 0.116 Uiso 1 1 calc R . .
H59C H 0.6645 0.9158 0.5532 0.116 Uiso 1 1 calc R . .
C60 C 0.69403(18) 0.8186(4) 0.5147(7) 0.075(3) Uani 1 1 d . . .
H60A H 0.6764 0.7994 0.4753 0.113 Uiso 1 1 calc R . .
H60B H 0.6929 0.8144 0.5722 0.113 Uiso 1 1 calc R . .
H60C H 0.7119 0.7971 0.5102 0.113 Uiso 1 1 calc R . .
C61 C 0.81380(17) 0.6827(4) 0.3491(4) 0.047(2) Uani 1 1 d . . .
C62 C 0.82289(17) 0.6751(4) 0.2675(4) 0.048(2) Uani 1 1 d . . .
H62A H 0.8293 0.6315 0.2634 0.071 Uiso 1 1 calc R . .
H62B H 0.8392 0.7041 0.2691 0.071 Uiso 1 1 calc R . .
H62C H 0.8059 0.6848 0.2185 0.071 Uiso 1 1 calc R . .
C63 C 0.84133(18) 0.6640(4) 0.4199(5) 0.063(3) Uani 1 1 d . . .
H63A H 0.8464 0.6199 0.4124 0.095 Uiso 1 1 calc R . .
H63B H 0.8374 0.6686 0.4741 0.095 Uiso 1 1 calc R . .
H63C H 0.8579 0.6913 0.4188 0.095 Uiso 1 1 calc R . .
C64 C 0.7901(2) 0.6317(4) 0.3499(6) 0.077(3) Uani 1 1 d . . .
H64A H 0.7980 0.5897 0.3445 0.116 Uiso 1 1 calc R . .
H64B H 0.7721 0.6391 0.3027 0.116 Uiso 1 1 calc R . .
H64C H 0.7852 0.6343 0.4030 0.116 Uiso 1 1 calc R . .
C65 C 0.75762(16) 0.7718(4) 0.2876(4) 0.047(2) Uani 1 1 d . . .
C66 C 0.74915(19) 0.8450(4) 0.2849(5) 0.063(3) Uani 1 1 d . . .
H66A H 0.7281 0.8505 0.2535 0.094 Uiso 1 1 calc R . .
H66B H 0.7613 0.8688 0.2571 0.094 Uiso 1 1 calc R . .
H66C H 0.7528 0.8608 0.3424 0.094 Uiso 1 1 calc R . .
C67 C 0.73657(14) 0.7420(4) 0.3251(4) 0.050(2) Uani 1 1 d . . .
H67A H 0.7163 0.7473 0.2874 0.075 Uiso 1 1 calc R . .
H67B H 0.7382 0.7619 0.3795 0.075 Uiso 1 1 calc R . .
H67C H 0.7411 0.6969 0.3336 0.075 Uiso 1 1 calc R . .
C68 C 0.75304(17) 0.7505(5) 0.1983(4) 0.062(3) Uani 1 1 d . . .
H68A H 0.7323 0.7571 0.1653 0.093 Uiso 1 1 calc R . .
H68B H 0.7579 0.7056 0.1979 0.093 Uiso 1 1 calc R . .
H68C H 0.7659 0.7750 0.1736 0.093 Uiso 1 1 calc R . .
C69 C 0.82305(17) 0.8325(4) 0.3408(5) 0.049(2) Uani 1 1 d . . .
C70 C 0.81855(18) 0.8939(4) 0.3780(5) 0.057(2) Uani 1 1 d . . .
H70A H 0.8341 0.9234 0.3750 0.085 Uiso 1 1 calc R . .
H70B H 0.8194 0.8876 0.4370 0.085 Uiso 1 1 calc R . .
H70C H 0.7991 0.9111 0.3468 0.085 Uiso 1 1 calc R . .
C71 C 0.85674(17) 0.8155(5) 0.3836(6) 0.071(3) Uani 1 1 d . . .
H71A H 0.8693 0.8479 0.3697 0.107 Uiso 1 1 calc R . .
H71B H 0.8611 0.7744 0.3629 0.107 Uiso 1 1 calc R . .
H71C H 0.8608 0.8135 0.4448 0.107 Uiso 1 1 calc R . .
C72 C 0.81965(17) 0.8413(4) 0.2464(4) 0.050(2) Uani 1 1 d . . .
H72A H 0.8327 0.8754 0.2394 0.075 Uiso 1 1 calc R . .
H72B H 0.7990 0.8520 0.2162 0.075 Uiso 1 1 calc R . .
H72C H 0.8251 0.8020 0.2236 0.075 Uiso 1 1 calc R . .
C73 C 0.53780(17) 0.9347(4) 0.1106(6) 0.068(3) Uani 1 1 d . . .
C74 C 0.5354(2) 0.8857(6) 0.1797(7) 0.110(4) Uani 1 1 d . . .
H74A H 0.5237 0.9042 0.2135 0.165 Uiso 1 1 calc R . .
H74B H 0.5553 0.8753 0.2164 0.165 Uiso 1 1 calc R . .
H74C H 0.5256 0.8472 0.1523 0.165 Uiso 1 1 calc R . .
C75 C 0.51136(19) 0.9240(6) 0.0334(7) 0.108(5) Uani 1 1 d . . .
H75A H 0.4931 0.9242 0.0497 0.163 Uiso 1 1 calc R . .
H75B H 0.5134 0.8831 0.0082 0.163 Uiso 1 1 calc R . .
H75C H 0.5105 0.9577 -0.0076 0.163 Uiso 1 1 calc R . .
C76 C 0.5348(2) 1.0021(5) 0.1364(9) 0.140(5) Uani 1 1 d . . .
H76A H 0.5146 1.0094 0.1381 0.210 Uiso 1 1 calc R . .
H76B H 0.5392 1.0309 0.0956 0.210 Uiso 1 1 calc R . .
H76C H 0.5488 1.0098 0.1923 0.210 Uiso 1 1 calc R . .
C77 C 0.58096(18) 0.9811(4) 0.0108(5) 0.053(2) Uani 1 1 d . . .
C78 C 0.5538(2) 0.9946(6) -0.0609(7) 0.104(4) Uani 1 1 d . . .
H78A H 0.5576 1.0305 -0.0932 0.156 Uiso 1 1 calc R . .
H78B H 0.5373 1.0047 -0.0390 0.156 Uiso 1 1 calc R . .
H78C H 0.5487 0.9574 -0.0974 0.156 Uiso 1 1 calc R . .
C79 C 0.5928(2) 1.0453(4) 0.0524(6) 0.088(4) Uani 1 1 d . . .
H79A H 0.5989 1.0716 0.0121 0.132 Uiso 1 1 calc R . .
H79B H 0.6099 1.0379 0.1022 0.132 Uiso 1 1 calc R . .
H79C H 0.5771 1.0668 0.0692 0.132 Uiso 1 1 calc R . .
C80 C 0.6052(2) 0.9588(5) -0.0280(6) 0.084(3) Uani 1 1 d . . .
H80A H 0.6068 0.9892 -0.0707 0.125 Uiso 1 1 calc R . .
H80B H 0.5998 0.9172 -0.0541 0.125 Uiso 1 1 calc R . .
H80C H 0.6242 0.9558 0.0163 0.125 Uiso 1 1 calc R . .
C81 C 0.60823(15) 0.9101(3) 0.1848(5) 0.043(2) Uani 1 1 d . . .
C82 C 0.6097(2) 0.9630(5) 0.2501(6) 0.097(4) Uani 1 1 d . . .
H82A H 0.6245 0.9519 0.3035 0.146 Uiso 1 1 calc R . .
H82B H 0.5903 0.9676 0.2591 0.146 Uiso 1 1 calc R . .
H82C H 0.6153 1.0029 0.2292 0.146 Uiso 1 1 calc R . .
C83 C 0.63634(19) 0.9096(6) 0.1638(6) 0.092(4) Uani 1 1 d . . .
H83A H 0.6505 0.9382 0.2018 0.137 Uiso 1 1 calc R . .
H83B H 0.6327 0.9236 0.1055 0.137 Uiso 1 1 calc R . .
H83C H 0.6445 0.8667 0.1702 0.137 Uiso 1 1 calc R . .
C84 C 0.6069(2) 0.8495(5) 0.2309(6) 0.100(4) Uani 1 1 d . . .
H84A H 0.6264 0.8405 0.2705 0.151 Uiso 1 1 calc R . .
H84B H 0.6010 0.8148 0.1903 0.151 Uiso 1 1 calc R . .
H84C H 0.5923 0.8538 0.2618 0.151 Uiso 1 1 calc R . .
C85 C 0.62914(16) 0.7979(4) -0.2224(5) 0.058(2) Uani 1 1 d . . .
C86 C 0.59652(19) 0.8045(5) -0.2790(6) 0.093(4) Uani 1 1 d . . .
H86A H 0.5960 0.8275 -0.3305 0.139 Uiso 1 1 calc R . .
H86B H 0.5851 0.8279 -0.2485 0.139 Uiso 1 1 calc R . .
H86C H 0.5879 0.7625 -0.2937 0.139 Uiso 1 1 calc R . .
C87 C 0.6476(2) 0.7770(6) -0.2822(5) 0.089(4) Uani 1 1 d . . .
H87A H 0.6458 0.8092 -0.3257 0.133 Uiso 1 1 calc R . .
H87B H 0.6399 0.7367 -0.3089 0.133 Uiso 1 1 calc R . .
H87C H 0.6685 0.7721 -0.2494 0.133 Uiso 1 1 calc R . .
C88 C 0.6405(2) 0.8626(4) -0.1849(7) 0.087(3) Uani 1 1 d . . .
H88A H 0.6401 0.8922 -0.2304 0.130 Uiso 1 1 calc R . .
H88B H 0.6608 0.8584 -0.1475 0.130 Uiso 1 1 calc R . .
H88C H 0.6276 0.8785 -0.1529 0.130 Uiso 1 1 calc R . .
C89 C 0.66799(13) 0.7450(4) -0.0411(5) 0.049(2) Uani 1 1 d . . .
C90 C 0.66570(17) 0.8054(5) 0.0090(5) 0.067(3) Uani 1 1 d . . .
H90A H 0.6853 0.8158 0.0476 0.100 Uiso 1 1 calc R . .
H90B H 0.6518 0.7981 0.0413 0.100 Uiso 1 1 calc R . .
H90C H 0.6586 0.8406 -0.0302 0.100 Uiso 1 1 calc R . .
C91 C 0.69622(15) 0.7538(5) -0.0669(6) 0.082(3) Uani 1 1 d . . .
H91A H 0.7134 0.7572 -0.0164 0.123 Uiso 1 1 calc R . .
H91B H 0.6945 0.7924 -0.1005 0.123 Uiso 1 1 calc R . .
H91C H 0.6988 0.7174 -0.1004 0.123 Uiso 1 1 calc R . .
C92 C 0.6716(2) 0.6898(5) 0.0169(6) 0.078(3) Uani 1 1 d . . .
H92A H 0.6895 0.6955 0.0648 0.118 Uiso 1 1 calc R . .
H92B H 0.6734 0.6511 -0.0133 0.118 Uiso 1 1 calc R . .
H92C H 0.6543 0.6867 0.0373 0.118 Uiso 1 1 calc R . .
C93 C 0.62847(17) 0.6510(4) -0.1800(5) 0.053(2) Uani 1 1 d . . .
C94 C 0.6563(2) 0.6237(5) -0.1928(7) 0.098(3) Uani 1 1 d . . .
H94A H 0.6532 0.5787 -0.2065 0.147 Uiso 1 1 calc R . .
H94B H 0.6729 0.6288 -0.1411 0.147 Uiso 1 1 calc R . .
H94C H 0.6608 0.6459 -0.2391 0.147 Uiso 1 1 calc R . .
C95 C 0.62101(19) 0.6044(4) -0.1156(6) 0.068(3) Uani 1 1 d . . .
H95A H 0.6169 0.5623 -0.1408 0.103 Uiso 1 1 calc R . .
H95B H 0.6035 0.6198 -0.1016 0.103 Uiso 1 1 calc R . .
H95C H 0.6379 0.6022 -0.0643 0.103 Uiso 1 1 calc R . .
C96 C 0.6025(2) 0.6477(5) -0.2616(6) 0.089(4) Uani 1 1 d . . .
H96A H 0.5972 0.6034 -0.2754 0.134 Uiso 1 1 calc R . .
H96B H 0.6084 0.6671 -0.3075 0.134 Uiso 1 1 calc R . .
H96C H 0.5854 0.6703 -0.2541 0.134 Uiso 1 1 calc R . .
C97 C 0.48581(14) 0.8255(4) -0.2837(5) 0.041(2) Uani 1 1 d . . .
C98 C 0.4579(2) 0.8338(5) -0.3544(6) 0.101(4) Uani 1 1 d . . .
H98A H 0.4576 0.8762 -0.3782 0.152 Uiso 1 1 calc R . .
H98B H 0.4408 0.8285 -0.3335 0.152 Uiso 1 1 calc R . .
H98C H 0.4571 0.8022 -0.3980 0.152 Uiso 1 1 calc R . .
C99 C 0.4891(2) 0.8829(4) -0.2268(6) 0.085(4) Uani 1 1 d . . .
H99A H 0.4879 0.9214 -0.2603 0.127 Uiso 1 1 calc R . .
H99B H 0.5084 0.8813 -0.1833 0.127 Uiso 1 1 calc R . .
H99C H 0.4733 0.8829 -0.2001 0.127 Uiso 1 1 calc R . .
C100 C 0.5112(2) 0.8293(5) -0.3180(7) 0.119(3) Uani 1 1 d . . .
H10D H 0.5111 0.8704 -0.3449 0.178 Uiso 1 1 calc R . .
H10E H 0.5095 0.7956 -0.3595 0.178 Uiso 1 1 calc R . .
H10F H 0.5297 0.8242 -0.2722 0.178 Uiso 1 1 calc R . .
C101 C 0.45685(13) 0.7438(4) -0.1647(4) 0.043(2) Uani 1 1 d . . .
C102 C 0.42633(17) 0.7448(10) -0.2233(8) 0.190(9) Uani 1 1 d . . .
H10G H 0.4121 0.7429 -0.1912 0.285 Uiso 1 1 calc R . .
H10H H 0.4234 0.7083 -0.2611 0.285 Uiso 1 1 calc R . .
H10I H 0.4233 0.7838 -0.2565 0.285 Uiso 1 1 calc R . .
C103 C 0.4594(3) 0.7935(7) -0.1019(9) 0.179(6) Uani 1 1 d . . .
H10J H 0.4601 0.7743 -0.0478 0.268 Uiso 1 1 calc R . .
H10K H 0.4422 0.8217 -0.1202 0.268 Uiso 1 1 calc R . .
H10L H 0.4776 0.8177 -0.0957 0.268 Uiso 1 1 calc R . .
C104 C 0.4600(2) 0.6867(5) -0.1107(7) 0.114(4) Uani 1 1 d . . .
H10M H 0.4456 0.6886 -0.0791 0.171 Uiso 1 1 calc R . .
H10N H 0.4801 0.6851 -0.0714 0.171 Uiso 1 1 calc R . .
H10O H 0.4564 0.6489 -0.1462 0.171 Uiso 1 1 calc R . .
C105 C 0.48833(16) 0.6737(4) -0.2858(5) 0.045(2) Uani 1 1 d . . .
C106 C 0.4592(3) 0.6618(6) -0.3514(7) 0.138(6) Uani 1 1 d . . .
H10P H 0.4605 0.6229 -0.3820 0.208 Uiso 1 1 calc R . .
H10Q H 0.4544 0.6973 -0.3908 0.208 Uiso 1 1 calc R . .
H10R H 0.4436 0.6573 -0.3241 0.208 Uiso 1 1 calc R . .
C107 C 0.5123(3) 0.6784(5) -0.3237(9) 0.165(5) Uani 1 1 d . . .
H10S H 0.5175 0.6361 -0.3385 0.248 Uiso 1 1 calc R . .
H10T H 0.5297 0.6979 -0.2835 0.248 Uiso 1 1 calc R . .
H10U H 0.5058 0.7045 -0.3746 0.248 Uiso 1 1 calc R . .
C108 C 0.4935(2) 0.6148(4) -0.2347(6) 0.083(4) Uani 1 1 d . . .
H10V H 0.4877 0.5782 -0.2721 0.124 Uiso 1 1 calc R . .
H10W H 0.4816 0.6157 -0.1957 0.124 Uiso 1 1 calc R . .
H10X H 0.5146 0.6116 -0.2028 0.124 Uiso 1 1 calc R . .
C109 C 0.54682(16) 0.5451(4) 0.0547(5) 0.049(2) Uani 1 1 d . . .
C110 C 0.5562(2) 0.5346(4) -0.0232(5) 0.069(3) Uani 1 1 d . . .
H11D H 0.5454 0.4984 -0.0545 0.104 Uiso 1 1 calc R . .
H11E H 0.5776 0.5262 -0.0068 0.104 Uiso 1 1 calc R . .
H11F H 0.5517 0.5724 -0.0588 0.104 Uiso 1 1 calc R . .
C111 C 0.51343(17) 0.5573(4) 0.0257(6) 0.066(3) Uani 1 1 d . . .
H11G H 0.5035 0.5248 -0.0149 0.099 Uiso 1 1 calc R . .
H11H H 0.5095 0.5990 -0.0009 0.099 Uiso 1 1 calc R . .
H11I H 0.5059 0.5560 0.0744 0.099 Uiso 1 1 calc R . .
C112 C 0.5511(2) 0.4816(4) 0.1027(6) 0.065(3) Uani 1 1 d . . .
H11J H 0.5389 0.4490 0.0665 0.098 Uiso 1 1 calc R . .
H11K H 0.5450 0.4863 0.1536 0.098 Uiso 1 1 calc R . .
H11L H 0.5720 0.4692 0.1183 0.098 Uiso 1 1 calc R . .
C113 C 0.54650(19) 0.6469(4) 0.1952(5) 0.066(3) Uani 1 1 d . . .
C114 C 0.5668(2) 0.6952(5) 0.2580(6) 0.092(4) Uani 1 1 d . . .
H11M H 0.5578 0.7061 0.3019 0.138 Uiso 1 1 calc R . .
H11N H 0.5691 0.7335 0.2274 0.138 Uiso 1 1 calc R . .
H11O H 0.5864 0.6763 0.2839 0.138 Uiso 1 1 calc R . .
C115 C 0.5184(2) 0.6848(5) 0.1465(6) 0.080(3) Uani 1 1 d . . .
H11P H 0.5088 0.7017 0.1864 0.119 Uiso 1 1 calc R . .
H11Q H 0.5046 0.6568 0.1064 0.119 Uiso 1 1 calc R . .
H11R H 0.5242 0.7197 0.1161 0.119 Uiso 1 1 calc R . .
C116 C 0.5380(2) 0.5953(5) 0.2489(6) 0.082(3) Uani 1 1 d . . .
H11S H 0.5261 0.6140 0.2819 0.123 Uiso 1 1 calc R . .
H11T H 0.5561 0.5767 0.2870 0.123 Uiso 1 1 calc R . .
H11U H 0.5264 0.5624 0.2120 0.123 Uiso 1 1 calc R . .
C117 C 0.60882(17) 0.5964(4) 0.1803(5) 0.053(3) Uani 1 1 d . . .
C118 C 0.62234(17) 0.5589(5) 0.1236(7) 0.080(3) Uani 1 1 d . . .
H11V H 0.6439 0.5651 0.1417 0.120 Uiso 1 1 calc R . .
H11W H 0.6140 0.5734 0.0654 0.120 Uiso 1 1 calc R . .
H11X H 0.6179 0.5140 0.1272 0.120 Uiso 1 1 calc R . .
C119 C 0.62672(18) 0.6548(5) 0.2037(6) 0.085(4) Uani 1 1 d . . .
H11Y H 0.6473 0.6436 0.2344 0.127 Uiso 1 1 calc R . .
H11Z H 0.6185 0.6811 0.2395 0.127 Uiso 1 1 calc R . .
H12D H 0.6263 0.6782 0.1526 0.127 Uiso 1 1 calc R . .
C120 C 0.6122(2) 0.5567(5) 0.2577(6) 0.082(3) Uani 1 1 d . . .
H12E H 0.6323 0.5391 0.2769 0.123 Uiso 1 1 calc R . .
H12F H 0.5977 0.5221 0.2442 0.123 Uiso 1 1 calc R . .
H12G H 0.6088 0.5829 0.3023 0.123 Uiso 1 1 calc R . .
Ga11 Ga 0.568253(14) 0.81868(3) 0.01019(4) 0.02536(19) Uani 1 1 d . . .
Ga12 Ga 0.591012(12) 0.75006(4) -0.07872(4) 0.02281(17) Uani 1 1 d . . .
Ga13 Ga 0.535066(13) 0.75236(4) -0.10851(4) 0.02371(17) Uani 1 1 d . . .
Ga14 Ga 0.567198(15) 0.69941(3) 0.02302(4) 0.0265(2) Uani 1 1 d . . .
Si7 Si 0.57447(4) 0.91884(10) 0.08623(13) 0.0362(6) Uani 1 1 d . . .
Si8 Si 0.63193(3) 0.73630(9) -0.13707(11) 0.0296(5) Uani 1 1 d . . .
Si9 Si 0.48785(3) 0.74840(10) -0.21876(10) 0.0268(5) Uani 1 1 d . . .
Si10 Si 0.56779(4) 0.61425(10) 0.12049(13) 0.0370(6) Uani 1 1 d . . .
O1 O 0.56062(12) 0.6901(4) 0.4909(8) 0.094(4) Uiso 0.50 1 d PD A 1
C121 C 0.5913(2) 0.7132(7) 0.4849(14) 0.125(9) Uiso 0.50 1 d PD A 1
H12H H 0.6069 0.7100 0.5398 0.150 Uiso 0.50 1 calc PR A 1
H12I H 0.5975 0.6891 0.4421 0.150 Uiso 0.50 1 calc PR A 1
C122 C 0.5842(3) 0.7834(8) 0.458(2) 0.152(12) Uiso 0.50 1 d PD A 1
H12J H 0.5984 0.8112 0.4986 0.182 Uiso 0.50 1 calc PR A 1
H12K H 0.5870 0.7900 0.4020 0.182 Uiso 0.50 1 calc PR A 1
C123 C 0.5529(3) 0.8017(7) 0.4541(13) 0.093(7) Uiso 0.50 1 d PD A 1
H12L H 0.5533 0.8363 0.4945 0.111 Uiso 0.50 1 calc PR A 1
H12M H 0.5420 0.8166 0.3969 0.111 Uiso 0.50 1 calc PR A 1
C124 C 0.5382(3) 0.7459(5) 0.4755(12) 0.076(5) Uiso 0.50 1 d PD A 1
H12N H 0.5202 0.7356 0.4289 0.091 Uiso 0.50 1 calc PR A 1
H12O H 0.5323 0.7541 0.5268 0.091 Uiso 0.50 1 calc PR A 1
O2 O 0.6168(3) 0.7249(3) 0.4755(11) 0.138(7) Uiso 0.50 1 d PD B 2
C125 C 0.5783(3) 0.6716(7) 0.4960(16) 0.118(9) Uiso 0.50 1 d PD B 2
H12P H 0.5761 0.6578 0.5506 0.142 Uiso 0.50 1 calc PR B 2
H12Q H 0.5654 0.6438 0.4525 0.142 Uiso 0.50 1 calc PR B 2
C126 C 0.5643(3) 0.7412(7) 0.4787(14) 0.097(7) Uiso 0.50 1 d PD B 2
H12R H 0.5473 0.7433 0.4265 0.116 Uiso 0.50 1 calc PR B 2
H12S H 0.5583 0.7576 0.5268 0.116 Uiso 0.50 1 calc PR B 2
C127 C 0.5921(3) 0.7744(7) 0.4694(16) 0.100(8) Uiso 0.50 1 d PD B 2
H12T H 0.5991 0.8063 0.5145 0.120 Uiso 0.50 1 calc PR B 2
H12U H 0.5872 0.7963 0.4145 0.120 Uiso 0.50 1 calc PR B 2
C128 C 0.6102(3) 0.6566(5) 0.4990(12) 0.087(6) Uiso 0.50 1 d PD B 2
H12V H 0.6115 0.6249 0.4565 0.105 Uiso 0.50 1 calc PR B 2
H12W H 0.6228 0.6437 0.5557 0.105 Uiso 0.50 1 calc PR B 2

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 0.0209(3) 0.0218(4) 0.0293(4) 0.0024(4) 0.0056(3) 0.0003(3)
Ga2 0.0194(3) 0.0317(4) 0.0343(4) 0.0058(4) 0.0024(3) 0.0002(3)
Ga3 0.0171(3) 0.0224(4) 0.0282(4) 0.0001(3) 0.0075(3) -0.0023(3)
Ga4 0.0186(3) 0.0233(4) 0.0317(4) -0.0021(3) 0.0043(3) 0.0045(3)
Ga5 0.0240(4) 0.0275(4) 0.0509(5) -0.0058(4) 0.0057(3) -0.0024(3)
Ga6 0.0188(3) 0.0290(4) 0.0176(3) -0.0028(3) 0.0071(2) -0.0011(3)
Ga7 0.0274(3) 0.0380(5) 0.0249(4) -0.0026(3) 0.0064(3) 0.0051(3)
Ga8 0.0259(4) 0.0276(4) 0.0445(4) -0.0117(4) 0.0089(3) -0.0054(3)
Ga9 0.0224(3) 0.0282(4) 0.0381(4) 0.0027(4) 0.0093(3) 0.0080(3)
Ga10 0.0306(4) 0.0472(5) 0.0219(4) -0.0040(4) 0.0088(3) 0.0018(4)
Si1 0.0211(8) 0.0267(11) 0.0324(10) 0.0008(9) 0.0081(7) -0.0062(8)
Si2 0.0226(9) 0.0281(11) 0.0381(11) -0.0029(9) 0.0032(8) 0.0099(8)
Si3 0.0174(7) 0.0381(12) 0.0171(8) -0.0008(8) 0.0048(6) -0.0015(8)
Si4 0.0245(9) 0.0320(11) 0.0264(9) -0.0062(9) 0.0057(7) -0.0087(8)
Si5 0.0255(9) 0.0250(11) 0.0318(10) 0.0034(9) 0.0075(8) 0.0117(8)
Si6 0.0332(8) 0.0371(12) 0.0139(8) -0.0046(8) 0.0101(7) -0.0052(8)
C1 0.046(4) 0.036(4) 0.037(4) -0.009(4) 0.012(3) -0.022(3)
C2 0.056(4) 0.076(6) 0.056(4) 0.004(4) 0.046(3) -0.012(4)
C3 0.056(4) 0.073(6) 0.034(4) 0.012(4) 0.011(4) -0.021(4)
C4 0.042(4) 0.093(7) 0.048(5) -0.001(5) 0.023(3) -0.023(4)
C5 0.041(4) 0.026(4) 0.063(5) -0.003(4) 0.028(3) -0.013(3)
C6 0.052(4) 0.016(4) 0.092(6) -0.009(4) 0.023(4) 0.002(3)
C7 0.047(4) 0.026(4) 0.086(6) -0.006(4) 0.013(4) -0.025(4)
C8 0.062(4) 0.058(5) 0.071(5) -0.034(4) 0.035(4) -0.035(4)
C9 0.018(3) 0.047(5) 0.058(5) -0.011(4) 0.005(3) -0.019(3)
C10 0.030(4) 0.066(6) 0.057(5) -0.002(5) -0.001(4) -0.009(4)
C11 0.030(4) 0.051(5) 0.091(6) -0.002(5) 0.004(4) 0.003(4)
C12 0.047(4) 0.080(6) 0.038(4) 0.021(5) -0.010(4) -0.024(4)
C13 0.080(6) 0.040(6) 0.220(12) 0.023(7) 0.067(7) 0.013(5)
C14 0.062(6) 0.148(9) 0.304(15) -0.163(10) -0.107(8) 0.056(6)
C15 0.101(6) 0.041(6) 0.134(7) 0.017(5) 0.079(5) 0.012(5)
C16 0.058(5) 0.025(5) 0.254(14) 0.003(7) 0.048(7) 0.025(4)
C17 0.181(7) 0.158(8) 0.053(6) 0.021(6) 0.038(6) 0.155(6)
C18 0.080(5) 0.104(8) 0.037(4) -0.005(5) 0.030(4) 0.033(5)
C19 0.076(6) 0.112(8) 0.080(6) -0.013(6) 0.026(5) 0.051(6)
C20 0.267(8) 0.041(7) 0.81(2) 0.073(10) 0.430(10) 0.025(7)
C21 0.066(6) 0.098(7) 0.141(9) -0.085(7) -0.066(6) 0.045(5)
C22 0.033(4) 0.056(5) 0.072(6) -0.008(5) -0.006(4) 0.026(4)
C23 0.033(4) 0.051(5) 0.070(6) -0.004(5) -0.021(4) 0.015(4)
C24 0.382(18) 0.262(15) 0.108(8) 0.144(9) 0.140(10) 0.219(13)
C25 0.028(3) 0.088(6) 0.025(4) 0.002(4) 0.010(3) 0.006(4)
C26 0.040(4) 0.095(7) 0.039(4) 0.018(5) -0.001(4) 0.015(4)
C27 0.053(4) 0.046(5) 0.061(5) 0.029(4) 0.018(4) 0.015(4)
C28 0.025(4) 0.118(8) 0.047(5) 0.008(5) -0.005(3) 0.030(4)
C29 0.034(3) 0.047(5) 0.030(4) -0.012(3) 0.015(3) -0.021(3)
C30 0.067(5) 0.089(7) 0.031(4) -0.011(4) 0.019(4) -0.038(5)
C31 0.060(4) 0.043(5) 0.060(5) -0.013(4) 0.033(4) -0.023(4)
C32 0.067(5) 0.074(6) 0.051(4) -0.025(4) 0.035(4) -0.016(5)
C33 0.019(3) 0.049(4) 0.016(3) -0.001(3) 0.003(2) -0.004(3)
C34 0.031(3) 0.057(5) 0.029(3) 0.002(4) 0.014(3) -0.004(3)
C35 0.029(3) 0.054(5) 0.026(4) -0.005(4) 0.006(3) -0.015(3)
C36 0.034(4) 0.061(5) 0.038(4) 0.014(4) 0.016(3) 0.009(4)
C37 0.039(4) 0.060(5) 0.029(4) -0.009(4) 0.005(3) -0.008(4)
C38 0.046(5) 0.177(11) 0.043(5) -0.015(6) 0.013(4) 0.034(6)
C39 0.043(4) 0.083(6) 0.032(4) -0.002(4) 0.007(3) -0.016(4)
C40 0.059(5) 0.106(8) 0.035(4) 0.001(5) 0.018(4) -0.026(5)
C41 0.039(4) 0.025(4) 0.037(4) -0.010(3) 0.019(3) -0.009(3)
C42 0.050(4) 0.031(4) 0.062(5) -0.016(4) 0.007(4) -0.002(4)
C43 0.059(5) 0.037(5) 0.040(4) -0.007(4) 0.008(4) 0.003(4)
C44 0.037(4) 0.065(6) 0.045(4) -0.010(4) 0.011(3) 0.004(4)
C45 0.020(3) 0.042(4) 0.036(4) -0.006(4) -0.005(3) -0.011(3)
C46 0.044(4) 0.077(6) 0.049(5) 0.031(5) -0.006(4) -0.009(4)
C47 0.027(4) 0.059(6) 0.101(7) -0.004(6) -0.007(4) 0.003(4)
C48 0.036(4) 0.070(6) 0.048(5) -0.001(4) 0.009(4) -0.011(4)
C49 0.036(4) 0.061(5) 0.033(4) 0.005(4) 0.012(3) 0.011(4)
C50 0.045(4) 0.062(6) 0.043(4) -0.003(4) 0.021(3) 0.008(4)
C51 0.052(4) 0.091(7) 0.044(4) -0.009(5) 0.017(4) 0.032(5)
C52 0.040(4) 0.101(8) 0.070(5) 0.029(5) 0.028(4) 0.011(5)
C53 0.068(5) 0.035(5) 0.057(5) 0.002(4) 0.024(4) 0.016(4)
C54 0.117(7) 0.048(6) 0.075(6) 0.018(5) 0.030(6) 0.027(5)
C55 0.079(5) 0.041(5) 0.083(6) -0.009(5) 0.038(5) -0.028(4)
C56 0.110(7) 0.053(6) 0.068(5) 0.027(5) 0.044(5) -0.005(5)
C57 0.021(3) 0.066(6) 0.043(4) -0.011(4) -0.003(3) 0.014(4)
C58 0.065(6) 0.082(7) 0.072(6) -0.036(5) -0.012(5) 0.019(5)
C59 0.042(5) 0.091(7) 0.087(7) -0.014(6) 0.001(5) 0.032(5)
C60 0.049(5) 0.037(5) 0.129(8) -0.025(6) 0.012(5) -0.009(4)
C61 0.073(5) 0.050(5) 0.018(3) -0.009(4) 0.014(3) -0.016(4)
C62 0.071(5) 0.041(5) 0.038(4) -0.008(4) 0.028(4) 0.007(4)
C63 0.079(5) 0.074(6) 0.034(4) -0.003(4) 0.012(4) 0.039(5)
C64 0.118(7) 0.043(6) 0.089(6) -0.006(5) 0.056(5) -0.011(5)
C65 0.048(4) 0.060(6) 0.031(4) -0.004(4) 0.009(3) -0.007(4)
C66 0.080(6) 0.060(6) 0.043(5) 0.017(4) 0.012(4) 0.029(5)
C67 0.030(3) 0.078(6) 0.035(4) 0.006(4) -0.003(3) -0.013(4)
C68 0.056(4) 0.094(7) 0.027(4) -0.017(5) -0.001(3) -0.012(5)
C69 0.066(5) 0.039(5) 0.049(4) -0.008(4) 0.028(4) -0.014(4)
C70 0.068(5) 0.054(6) 0.058(5) -0.015(4) 0.034(4) -0.013(4)
C71 0.047(5) 0.096(8) 0.075(6) -0.015(5) 0.026(4) -0.018(5)
C72 0.064(5) 0.040(5) 0.051(5) -0.002(4) 0.025(4) -0.014(4)
C73 0.058(5) 0.040(5) 0.115(7) -0.059(5) 0.038(4) -0.011(4)
C74 0.097(5) 0.128(10) 0.148(8) -0.012(7) 0.103(5) -0.021(7)
C75 0.038(5) 0.142(11) 0.140(10) -0.046(8) 0.019(6) 0.000(6)
C76 0.107(7) 0.086(8) 0.253(13) -0.065(9) 0.094(8) 0.020(7)
C77 0.064(5) 0.029(4) 0.059(5) -0.012(4) 0.011(4) -0.001(4)
C78 0.065(6) 0.099(9) 0.122(9) 0.033(7) -0.010(7) -0.019(6)
C79 0.134(9) 0.041(6) 0.089(7) -0.004(5) 0.032(6) -0.014(6)
C80 0.120(8) 0.049(6) 0.090(7) 0.004(5) 0.044(6) -0.019(6)
C81 0.037(4) 0.031(4) 0.049(5) -0.009(4) -0.006(4) -0.010(3)
C82 0.106(8) 0.091(8) 0.075(6) -0.062(6) -0.004(6) -0.004(6)
C83 0.054(6) 0.146(11) 0.063(6) -0.004(7) 0.002(5) 0.001(6)
C84 0.097(8) 0.094(9) 0.079(7) 0.031(7) -0.021(6) -0.007(7)
C85 0.051(4) 0.056(6) 0.083(5) 0.003(5) 0.046(4) -0.004(4)
C86 0.053(5) 0.129(9) 0.099(7) 0.071(6) 0.029(5) 0.020(6)
C87 0.088(6) 0.139(10) 0.054(5) 0.035(6) 0.044(4) 0.010(6)
C88 0.119(7) 0.032(5) 0.127(8) 0.017(6) 0.062(6) 0.011(5)
C89 0.015(3) 0.068(6) 0.064(5) -0.002(5) 0.012(3) -0.009(4)
C90 0.038(4) 0.089(7) 0.065(6) -0.018(5) 0.006(4) -0.009(5)
C91 0.029(4) 0.112(8) 0.105(7) -0.017(7) 0.019(4) -0.017(5)
C92 0.060(5) 0.099(8) 0.071(6) 0.022(6) 0.013(5) 0.014(6)
C93 0.064(4) 0.039(5) 0.070(5) -0.022(4) 0.040(4) -0.002(4)
C94 0.122(7) 0.055(6) 0.158(8) -0.006(6) 0.103(6) 0.005(6)
C95 0.088(5) 0.046(6) 0.088(6) -0.021(5) 0.052(5) 0.002(5)
C96 0.070(6) 0.132(9) 0.069(6) -0.057(6) 0.026(5) -0.043(6)
C97 0.024(4) 0.041(5) 0.048(4) 0.017(4) -0.005(3) 0.006(3)
C98 0.100(8) 0.101(8) 0.066(6) 0.048(6) -0.029(6) -0.026(6)
C99 0.117(8) 0.043(6) 0.069(6) 0.005(5) -0.008(6) 0.012(6)
C100 0.141(6) 0.065(6) 0.211(8) 0.086(6) 0.145(6) 0.035(5)
C101 0.016(3) 0.071(6) 0.036(4) 0.008(4) -0.002(3) 0.006(4)
C102 0.009(4) 0.44(3) 0.112(9) 0.080(13) 0.009(5) -0.013(9)
C103 0.147(7) 0.194(14) 0.265(11) -0.114(11) 0.169(7) -0.047(9)
C104 0.125(7) 0.110(9) 0.142(8) 0.077(7) 0.094(6) 0.038(7)
C105 0.044(4) 0.042(5) 0.041(4) -0.013(4) 0.000(4) -0.010(4)
C106 0.153(11) 0.078(8) 0.108(9) -0.032(7) -0.075(8) 0.029(8)
C107 0.270(11) 0.061(7) 0.252(11) -0.075(7) 0.209(9) -0.056(8)
C108 0.108(8) 0.042(6) 0.088(7) -0.002(6) 0.014(6) -0.003(5)
C109 0.044(4) 0.033(5) 0.058(5) 0.008(4) -0.005(4) -0.003(4)
C110 0.118(7) 0.037(5) 0.056(5) -0.011(5) 0.031(5) -0.023(5)
C111 0.053(5) 0.052(6) 0.084(6) 0.004(5) 0.007(5) -0.006(4)
C112 0.077(6) 0.047(6) 0.071(6) 0.020(5) 0.022(5) -0.006(5)
C113 0.082(5) 0.064(6) 0.060(5) 0.011(5) 0.033(4) -0.024(5)
C114 0.139(8) 0.096(8) 0.053(5) 0.000(5) 0.047(5) -0.040(7)
C115 0.087(6) 0.069(7) 0.101(7) 0.032(6) 0.056(5) 0.025(5)
C116 0.092(6) 0.093(8) 0.080(6) 0.003(6) 0.057(5) -0.015(6)
C117 0.044(4) 0.054(5) 0.047(5) 0.033(4) -0.008(4) 0.000(4)
C118 0.038(5) 0.072(7) 0.123(8) 0.027(6) 0.015(5) 0.025(5)
C119 0.040(5) 0.099(8) 0.087(7) 0.031(6) -0.025(5) -0.030(5)
C120 0.059(5) 0.086(7) 0.080(7) 0.050(6) -0.011(5) -0.009(5)
Ga11 0.0210(3) 0.0238(4) 0.0302(4) -0.0076(3) 0.0061(3) -0.0006(3)
Ga12 0.0139(3) 0.0246(4) 0.0306(3) -0.0008(4) 0.0077(2) 0.0001(3)
Ga13 0.0118(3) 0.0313(4) 0.0245(3) -0.0006(4) 0.0001(3) -0.0005(3)
Ga14 0.0230(3) 0.0288(4) 0.0258(4) 0.0052(4) 0.0046(3) -0.0018(3)
Si7 0.0339(10) 0.0296(11) 0.0447(12) -0.0178(10) 0.0113(9) -0.0021(9)
Si8 0.0191(8) 0.0346(12) 0.0408(10) -0.0012(9) 0.0174(7) 0.0014(8)
Si9 0.0141(7) 0.0339(11) 0.0272(9) 0.0047(10) -0.0014(7) -0.0024(9)
Si10 0.0341(10) 0.0332(12) 0.0370(11) 0.0133(10) 0.0004(9) -0.0082(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 Ga8 2.4408(12) . ?
Ga1 Ga9 2.5337(11) . ?
Ga1 Ga6 2.7014(13) . ?
Ga1 Ga2 2.8397(11) . ?
Ga1 Ga10 2.8780(11) . ?
Ga1 Ga7 2.8914(11) . ?
Ga2 Ga9 2.4648(12) . ?
Ga2 Ga3 2.5690(11) . ?
Ga2 Ga7 2.7564(12) . ?
Ga2 Ga6 2.8006(11) . ?
Ga2 Ga10 2.9141(12) . ?
Ga3 Si1 2.4971(19) . ?
Ga3 Ga4 2.5514(11) . ?
Ga3 Ga7 2.7310(12) . ?
Ga3 Ga6 2.7784(11) . ?
Ga4 Si2 2.502(2) . ?
Ga4 Ga5 2.5336(11) . ?
Ga4 Ga7 2.6105(12) . ?
Ga4 Ga6 2.7803(11) . ?
Ga5 Ga8 2.4150(13) . ?
Ga5 Ga6 2.6520(12) . ?
Ga5 Ga7 2.6762(12) . ?
Ga6 Si3 2.4688(18) . ?
Ga6 Ga7 2.9531(11) . ?
Ga7 Ga10 2.5237(12) . ?
Ga8 Si4 2.421(2) . ?
Ga9 Si5 2.4098(19) . ?
Ga9 Ga10 2.4663(11) . ?
Ga10 Si6 2.4548(19) . ?
Si1 C1 1.942(8) . ?
Si1 C5 1.953(7) . ?
Si1 C9 1.954(7) . ?
Si2 C21 1.909(8) . ?
Si2 C13 1.936(9) . ?
Si2 C17 1.979(10) . ?
Si3 C25 1.936(8) . ?
Si3 C29 1.964(7) . ?
Si3 C33 1.969(6) . ?
Si4 C37 1.925(8) . ?
Si4 C45 1.934(6) . ?
Si4 C41 1.954(7) . ?
Si5 C53 1.922(8) . ?
Si5 C49 1.924(7) . ?
Si5 C57 1.953(7) . ?
Si6 C61 1.909(8) . ?
Si6 C69 1.927(8) . ?
Si6 C65 1.962(7) . ?
C1 C2 1.501(11) . ?
C1 C4 1.535(10) . ?
C1 C3 1.581(10) . ?
C5 C6 1.497(9) . ?
C5 C8 1.504(11) . ?
C5 C7 1.526(10) . ?
C9 C10 1.501(10) . ?
C9 C12 1.508(11) . ?
C9 C11 1.559(11) . ?
C13 C15 1.533(11) . ?
C13 C16 1.565(10) . ?
C13 C14 1.598(11) . ?
C17 C18 1.491(9) . ?
C17 C19 1.575(10) . ?
C17 C20 1.591(11) . ?
C21 C23 1.508(9) . ?
C21 C22 1.544(9) . ?
C21 C24 1.612(12) . ?
C25 C27 1.515(11) . ?
C25 C28 1.535(10) . ?
C25 C26 1.560(10) . ?
C29 C32 1.511(10) . ?
C29 C30 1.541(10) . ?
C29 C31 1.552(10) . ?
C33 C35 1.487(9) . ?
C33 C36 1.520(10) . ?
C33 C34 1.530(9) . ?
C37 C40 1.519(12) . ?
C37 C39 1.528(9) . ?
C37 C38 1.563(12) . ?
C41 C42 1.504(9) . ?
C41 C43 1.511(9) . ?
C41 C44 1.534(10) . ?
C45 C47 1.503(11) . ?
C45 C46 1.524(11) . ?
C45 C48 1.541(10) . ?
C49 C52 1.516(12) . ?
C49 C51 1.534(11) . ?
C49 C50 1.544(9) . ?
C53 C55 1.498(11) . ?
C53 C56 1.553(12) . ?
C53 C54 1.565(11) . ?
C57 C60 1.515(12) . ?
C57 C59 1.543(11) . ?
C57 C58 1.552(12) . ?
C61 C63 1.523(10) . ?
C61 C62 1.552(10) . ?
C61 C64 1.560(12) . ?
C65 C67 1.467(11) . ?
C65 C68 1.507(10) . ?
C65 C66 1.599(11) . ?
C69 C70 1.483(11) . ?
C69 C72 1.543(10) . ?
C69 C71 1.578(11) . ?
C73 C76 1.510(13) . ?
C73 C75 1.516(12) . ?
C73 C74 1.580(15) . ?
C73 Si7 1.925(9) . ?
C77 C78 1.494(12) . ?
C77 C80 1.548(13) . ?
C77 C79 1.552(12) . ?
C77 Si7 1.908(9) . ?
C81 C83 1.472(12) . ?
C81 C84 1.505(13) . ?
C81 C82 1.549(12) . ?
C81 Si7 1.924(7) . ?
C85 C88 1.534(12) . ?
C85 C86 1.552(11) . ?
C85 C87 1.572(12) . ?
C85 Si8 1.905(9) . ?
C89 C92 1.493(12) . ?
C89 C91 1.532(11) . ?
C89 C90 1.549(12) . ?
C89 Si8 1.963(7) . ?
C93 C94 1.509(12) . ?
C93 C96 1.534(11) . ?
C93 C95 1.574(12) . ?
C93 Si8 1.930(8) . ?
C97 C100 1.478(12) . ?
C97 C98 1.490(10) . ?
C97 C99 1.520(12) . ?
C97 Si9 1.944(8) . ?
C101 C103 1.462(15) . ?
C101 C102 1.479(10) . ?
C101 C104 1.487(13) . ?
C101 Si9 1.940(7) . ?
C105 C107 1.457(15) . ?
C105 C108 1.490(12) . ?
C105 C106 1.499(12) . ?
C105 Si9 1.940(8) . ?
C109 C110 1.510(12) . ?
C109 C111 1.527(11) . ?
C109 C112 1.546(11) . ?
C109 Si10 1.916(8) . ?
C113 C116 1.539(13) . ?
C113 C115 1.554(12) . ?
C113 C114 1.569(13) . ?
C113 Si10 1.948(10) . ?
C117 C119 1.481(12) . ?
C117 C120 1.508(12) . ?
C117 C118 1.514(13) . ?
C117 Si10 1.932(7) . ?
Ga11 Si7 2.442(2) . ?
Ga11 Ga12 2.5345(11) . ?
Ga11 Ga14 2.5361(12) . ?
Ga11 Ga13 2.5446(11) . ?
Ga12 Si8 2.4301(19) . ?
Ga12 Ga14 2.5380(11) . ?
Ga12 Ga13 2.5400(10) . ?
Ga13 Si9 2.4275(18) . ?
Ga13 Ga14 2.5223(12) . ?
Ga14 Si10 2.421(2) . ?
O1 C124 1.555(10) . ?
O1 C121 1.561(11) . ?
C121 C122 1.560(17) . ?
C122 C123 1.513(16) . ?
C123 C124 1.468(15) . ?
O2 C127 1.549(11) . ?
O2 C128 1.554(11) . ?
C125 C128 1.528(16) . ?
C125 C126 1.604(16) . ?
C126 C127 1.537(16) . ?

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
Ga8 Ga1 Ga9 139.18(4) . . ?
Ga8 Ga1 Ga6 103.60(3) . . ?
Ga9 Ga1 Ga6 112.00(3) . . ?
Ga8 Ga1 Ga2 141.07(4) . . ?
Ga9 Ga1 Ga2 54.25(3) . . ?
Ga6 Ga1 Ga2 60.66(3) . . ?
Ga8 Ga1 Ga10 96.71(3) . . ?
Ga9 Ga1 Ga10 53.77(3) . . ?
Ga6 Ga1 Ga10 108.73(3) . . ?
Ga2 Ga1 Ga10 61.28(3) . . ?
Ga8 Ga1 Ga7 83.60(3) . . ?
Ga9 Ga1 Ga7 94.56(3) . . ?
Ga6 Ga1 Ga7 63.64(3) . . ?
Ga2 Ga1 Ga7 57.49(3) . . ?
Ga10 Ga1 Ga7 51.88(3) . . ?
Ga9 Ga2 Ga3 161.21(4) . . ?
Ga9 Ga2 Ga7 99.63(3) . . ?
Ga3 Ga2 Ga7 61.59(3) . . ?
Ga9 Ga2 Ga6 110.91(4) . . ?
Ga3 Ga2 Ga6 62.14(3) . . ?
Ga7 Ga2 Ga6 64.20(3) . . ?
Ga9 Ga2 Ga1 56.53(3) . . ?
Ga3 Ga2 Ga1 109.56(4) . . ?
Ga7 Ga2 Ga1 62.20(3) . . ?
Ga6 Ga2 Ga1 57.23(3) . . ?
Ga9 Ga2 Ga10 53.80(3) . . ?
Ga3 Ga2 Ga10 109.40(4) . . ?
Ga7 Ga2 Ga10 52.76(3) . . ?
Ga6 Ga2 Ga10 105.05(4) . . ?
Ga1 Ga2 Ga10 60.01(3) . . ?
Si1 Ga3 Ga4 139.67(5) . . ?
Si1 Ga3 Ga2 107.95(5) . . ?
Ga4 Ga3 Ga2 111.99(3) . . ?
Si1 Ga3 Ga7 142.68(5) . . ?
Ga4 Ga3 Ga7 59.12(3) . . ?
Ga2 Ga3 Ga7 62.59(3) . . ?
Si1 Ga3 Ga6 146.73(5) . . ?
Ga4 Ga3 Ga6 62.72(3) . . ?
Ga2 Ga3 Ga6 63.02(3) . . ?
Ga7 Ga3 Ga6 64.82(3) . . ?
Si2 Ga4 Ga5 104.87(5) . . ?
Si2 Ga4 Ga3 141.20(6) . . ?
Ga5 Ga4 Ga3 112.21(3) . . ?
Si2 Ga4 Ga7 129.05(5) . . ?
Ga5 Ga4 Ga7 62.68(3) . . ?
Ga3 Ga4 Ga7 63.87(3) . . ?
Si2 Ga4 Ga6 153.20(6) . . ?
Ga5 Ga4 Ga6 59.66(3) . . ?
Ga3 Ga4 Ga6 62.64(3) . . ?
Ga7 Ga4 Ga6 66.34(3) . . ?
Ga8 Ga5 Ga4 148.95(4) . . ?
Ga8 Ga5 Ga6 105.82(4) . . ?
Ga4 Ga5 Ga6 64.80(3) . . ?
Ga8 Ga5 Ga7 88.89(4) . . ?
Ga4 Ga5 Ga7 60.07(3) . . ?
Ga6 Ga5 Ga7 67.31(3) . . ?
Si3 Ga6 Ga5 120.36(6) . . ?
Si3 Ga6 Ga1 119.22(5) . . ?
Ga5 Ga6 Ga1 69.50(3) . . ?
Si3 Ga6 Ga3 124.61(5) . . ?
Ga5 Ga6 Ga3 101.99(3) . . ?
Ga1 Ga6 Ga3 107.57(3) . . ?
Si3 Ga6 Ga4 123.99(5) . . ?
Ga5 Ga6 Ga4 55.54(3) . . ?
Ga1 Ga6 Ga4 110.24(3) . . ?
Ga3 Ga6 Ga4 54.64(3) . . ?
Si3 Ga6 Ga2 125.85(6) . . ?
Ga5 Ga6 Ga2 110.41(3) . . ?
Ga1 Ga6 Ga2 62.11(3) . . ?
Ga3 Ga6 Ga2 54.83(3) . . ?
Ga4 Ga6 Ga2 99.03(3) . . ?
Si3 Ga6 Ga7 176.96(6) . . ?
Ga5 Ga6 Ga7 56.73(3) . . ?
Ga1 Ga6 Ga7 61.32(3) . . ?
Ga3 Ga6 Ga7 56.82(3) . . ?
Ga4 Ga6 Ga7 54.07(3) . . ?
Ga2 Ga6 Ga7 57.18(3) . . ?
Ga10 Ga7 Ga4 170.72(4) . . ?
Ga10 Ga7 Ga5 121.55(4) . . ?
Ga4 Ga7 Ga5 57.25(3) . . ?
Ga10 Ga7 Ga3 116.90(4) . . ?
Ga4 Ga7 Ga3 57.01(3) . . ?
Ga5 Ga7 Ga3 102.62(4) . . ?
Ga10 Ga7 Ga2 66.83(3) . . ?
Ga4 Ga7 Ga2 104.51(3) . . ?
Ga5 Ga7 Ga2 111.04(4) . . ?
Ga3 Ga7 Ga2 55.83(3) . . ?
Ga10 Ga7 Ga1 63.79(3) . . ?
Ga4 Ga7 Ga1 109.54(4) . . ?
Ga5 Ga7 Ga1 66.34(3) . . ?
Ga3 Ga7 Ga1 103.66(3) . . ?
Ga2 Ga7 Ga1 60.31(3) . . ?
Ga10 Ga7 Ga6 111.59(4) . . ?
Ga4 Ga7 Ga6 59.59(3) . . ?
Ga5 Ga7 Ga6 55.95(3) . . ?
Ga3 Ga7 Ga6 58.37(3) . . ?
Ga2 Ga7 Ga6 58.63(3) . . ?
Ga1 Ga7 Ga6 55.05(3) . . ?
Ga5 Ga8 Si4 132.81(6) . . ?
Ga5 Ga8 Ga1 77.87(3) . . ?
Si4 Ga8 Ga1 144.63(6) . . ?
Si5 Ga9 Ga2 135.73(6) . . ?
Si5 Ga9 Ga10 145.86(6) . . ?
Ga2 Ga9 Ga10 72.45(3) . . ?
Si5 Ga9 Ga1 131.12(6) . . ?
Ga2 Ga9 Ga1 69.22(3) . . ?
Ga10 Ga9 Ga1 70.27(3) . . ?
Si6 Ga10 Ga9 142.12(6) . . ?
Si6 Ga10 Ga7 110.81(6) . . ?
Ga9 Ga10 Ga7 106.30(4) . . ?
Si6 Ga10 Ga1 151.79(6) . . ?
Ga9 Ga10 Ga1 55.96(3) . . ?
Ga7 Ga10 Ga1 64.33(3) . . ?
Si6 Ga10 Ga2 145.76(5) . . ?
Ga9 Ga10 Ga2 53.75(3) . . ?
Ga7 Ga10 Ga2 60.41(3) . . ?
Ga1 Ga10 Ga2 58.71(3) . . ?
C1 Si1 C5 111.1(3) . . ?
C1 Si1 C9 111.8(3) . . ?
C5 Si1 C9 110.0(3) . . ?
C1 Si1 Ga3 103.1(2) . . ?
C5 Si1 Ga3 112.2(2) . . ?
C9 Si1 Ga3 108.4(2) . . ?
C21 Si2 C13 112.5(4) . . ?
C21 Si2 C17 108.4(4) . . ?
C13 Si2 C17 110.6(4) . . ?
C21 Si2 Ga4 109.9(2) . . ?
C13 Si2 Ga4 111.0(2) . . ?
C17 Si2 Ga4 104.0(2) . . ?
C25 Si3 C29 111.5(3) . . ?
C25 Si3 C33 110.4(3) . . ?
C29 Si3 C33 110.8(3) . . ?
C25 Si3 Ga6 106.8(2) . . ?
C29 Si3 Ga6 109.3(2) . . ?
C33 Si3 Ga6 107.90(18) . . ?
C37 Si4 C45 112.4(3) . . ?
C37 Si4 C41 110.4(3) . . ?
C45 Si4 C41 112.8(3) . . ?
C37 Si4 Ga8 104.9(2) . . ?
C45 Si4 Ga8 110.1(2) . . ?
C41 Si4 Ga8 105.7(2) . . ?
C53 Si5 C49 110.8(4) . . ?
C53 Si5 C57 113.0(3) . . ?
C49 Si5 C57 112.1(3) . . ?
C53 Si5 Ga9 105.7(3) . . ?
C49 Si5 Ga9 109.1(2) . . ?
C57 Si5 Ga9 105.8(2) . . ?
C61 Si6 C69 113.6(4) . . ?
C61 Si6 C65 109.7(3) . . ?
C69 Si6 C65 111.7(3) . . ?
C61 Si6 Ga10 113.2(2) . . ?
C69 Si6 Ga10 103.7(2) . . ?
C65 Si6 Ga10 104.4(2) . . ?
C2 C1 C4 108.4(6) . . ?
C2 C1 C3 106.1(6) . . ?
C4 C1 C3 107.7(6) . . ?
C2 C1 Si1 112.5(5) . . ?
C4 C1 Si1 113.8(5) . . ?
C3 C1 Si1 107.9(5) . . ?
C6 C5 C8 105.9(6) . . ?
C6 C5 C7 107.7(6) . . ?
C8 C5 C7 107.6(6) . . ?
C6 C5 Si1 114.6(5) . . ?
C8 C5 Si1 109.9(5) . . ?
C7 C5 Si1 110.9(5) . . ?
C10 C9 C12 110.8(6) . . ?
C10 C9 C11 106.2(6) . . ?
C12 C9 C11 105.5(7) . . ?
C10 C9 Si1 114.1(5) . . ?
C12 C9 Si1 111.9(5) . . ?
C11 C9 Si1 107.7(5) . . ?
C15 C13 C16 102.1(8) . . ?
C15 C13 C14 111.0(8) . . ?
C16 C13 C14 111.9(8) . . ?
C15 C13 Si2 113.1(6) . . ?
C16 C13 Si2 111.8(6) . . ?
C14 C13 Si2 107.0(7) . . ?
C18 C17 C19 105.6(7) . . ?
C18 C17 C20 108.7(9) . . ?
C19 C17 C20 114.9(8) . . ?
C18 C17 Si2 111.2(6) . . ?
C19 C17 Si2 110.6(6) . . ?
C20 C17 Si2 105.8(8) . . ?
C23 C21 C22 108.7(6) . . ?
C23 C21 C24 103.8(8) . . ?
C22 C21 C24 109.2(8) . . ?
C23 C21 Si2 112.9(5) . . ?
C22 C21 Si2 114.3(6) . . ?
C24 C21 Si2 107.4(6) . . ?
C27 C25 C28 105.0(7) . . ?
C27 C25 C26 108.5(7) . . ?
C28 C25 C26 106.7(5) . . ?
C27 C25 Si3 111.5(4) . . ?
C28 C25 Si3 113.1(6) . . ?
C26 C25 Si3 111.6(6) . . ?
C32 C29 C30 108.3(6) . . ?
C32 C29 C31 107.6(6) . . ?
C30 C29 C31 106.7(6) . . ?
C32 C29 Si3 114.6(5) . . ?
C30 C29 Si3 108.3(5) . . ?
C31 C29 Si3 111.1(4) . . ?
C35 C33 C36 105.9(5) . . ?
C35 C33 C34 108.7(6) . . ?
C36 C33 C34 108.4(6) . . ?
C35 C33 Si3 113.2(5) . . ?
C36 C33 Si3 108.6(5) . . ?
C34 C33 Si3 111.8(4) . . ?
C40 C37 C39 109.5(7) . . ?
C40 C37 C38 108.0(7) . . ?
C39 C37 C38 103.9(6) . . ?
C40 C37 Si4 113.9(5) . . ?
C39 C37 Si4 110.6(5) . . ?
C38 C37 Si4 110.4(6) . . ?
C42 C41 C43 107.8(6) . . ?
C42 C41 C44 109.8(6) . . ?
C43 C41 C44 106.0(6) . . ?
C42 C41 Si4 113.1(5) . . ?
C43 C41 Si4 112.0(5) . . ?
C44 C41 Si4 108.0(5) . . ?
C47 C45 C46 104.6(7) . . ?
C47 C45 C48 108.3(6) . . ?
C46 C45 C48 108.7(6) . . ?
C47 C45 Si4 112.0(5) . . ?
C46 C45 Si4 110.6(5) . . ?
C48 C45 Si4 112.3(5) . . ?
C52 C49 C51 109.2(7) . . ?
C52 C49 C50 105.3(6) . . ?
C51 C49 C50 108.7(6) . . ?
C52 C49 Si5 110.2(6) . . ?
C51 C49 Si5 113.3(5) . . ?
C50 C49 Si5 109.9(5) . . ?
C55 C53 C56 104.6(7) . . ?
C55 C53 C54 106.3(7) . . ?
C56 C53 C54 107.1(7) . . ?
C55 C53 Si5 113.6(6) . . ?
C56 C53 Si5 111.1(5) . . ?
C54 C53 Si5 113.6(6) . . ?
C60 C57 C59 108.5(7) . . ?
C60 C57 C58 106.8(7) . . ?
C59 C57 C58 108.9(6) . . ?
C60 C57 Si5 110.7(5) . . ?
C59 C57 Si5 112.6(6) . . ?
C58 C57 Si5 109.1(6) . . ?
C63 C61 C62 104.7(6) . . ?
C63 C61 C64 105.2(7) . . ?
C62 C61 C64 109.0(6) . . ?
C63 C61 Si6 114.7(5) . . ?
C62 C61 Si6 113.0(5) . . ?
C64 C61 Si6 109.8(6) . . ?
C67 C65 C68 112.2(6) . . ?
C67 C65 C66 103.5(7) . . ?
C68 C65 C66 107.6(6) . . ?
C67 C65 Si6 112.1(5) . . ?
C68 C65 Si6 114.1(5) . . ?
C66 C65 Si6 106.5(5) . . ?
C70 C69 C72 109.7(7) . . ?
C70 C69 C71 105.3(6) . . ?
C72 C69 C71 105.6(7) . . ?
C70 C69 Si6 114.4(6) . . ?
C72 C69 Si6 112.2(5) . . ?
C71 C69 Si6 109.0(6) . . ?
C76 C73 C75 105.0(8) . . ?
C76 C73 C74 112.3(9) . . ?
C75 C73 C74 107.3(8) . . ?
C76 C73 Si7 113.0(7) . . ?
C75 C73 Si7 111.1(7) . . ?
C74 C73 Si7 107.9(6) . . ?
C78 C77 C80 106.8(8) . . ?
C78 C77 C79 107.2(8) . . ?
C80 C77 C79 104.0(8) . . ?
C78 C77 Si7 112.9(7) . . ?
C80 C77 Si7 110.5(6) . . ?
C79 C77 Si7 114.8(6) . . ?
C83 C81 C84 107.2(8) . . ?
C83 C81 C82 108.6(7) . . ?
C84 C81 C82 105.0(8) . . ?
C83 C81 Si7 111.9(6) . . ?
C84 C81 Si7 111.4(5) . . ?
C82 C81 Si7 112.4(6) . . ?
C88 C85 C86 109.1(8) . . ?
C88 C85 C87 108.5(8) . . ?
C86 C85 C87 106.2(7) . . ?
C88 C85 Si8 111.7(6) . . ?
C86 C85 Si8 110.4(6) . . ?
C87 C85 Si8 110.7(6) . . ?
C92 C89 C91 109.7(7) . . ?
C92 C89 C90 108.1(7) . . ?
C91 C89 C90 105.1(7) . . ?
C92 C89 Si8 110.8(5) . . ?
C91 C89 Si8 113.5(6) . . ?
C90 C89 Si8 109.4(5) . . ?
C94 C93 C96 110.8(7) . . ?
C94 C93 C95 103.9(7) . . ?
C96 C93 C95 107.0(7) . . ?
C94 C93 Si8 115.5(6) . . ?
C96 C93 Si8 109.2(6) . . ?
C95 C93 Si8 110.2(5) . . ?
C100 C97 C98 108.4(8) . . ?
C100 C97 C99 104.7(8) . . ?
C98 C97 C99 107.4(7) . . ?
C100 C97 Si9 110.5(5) . . ?
C98 C97 Si9 115.1(6) . . ?
C99 C97 Si9 110.2(6) . . ?
C103 C101 C102 108.5(10) . . ?
C103 C101 C104 100.4(9) . . ?
C102 C101 C104 108.1(9) . . ?
C103 C101 Si9 112.6(7) . . ?
C102 C101 Si9 114.6(6) . . ?
C104 C101 Si9 111.6(6) . . ?
C107 C105 C108 106.8(8) . . ?
C107 C105 C106 111.1(9) . . ?
C108 C105 C106 103.4(8) . . ?
C107 C105 Si9 109.9(6) . . ?
C108 C105 Si9 112.5(6) . . ?
C106 C105 Si9 112.9(7) . . ?
C110 C109 C111 107.3(7) . . ?
C110 C109 C112 106.9(7) . . ?
C111 C109 C112 105.8(7) . . ?
C110 C109 Si10 111.6(6) . . ?
C111 C109 Si10 111.0(6) . . ?
C112 C109 Si10 113.9(5) . . ?
C116 C113 C115 109.8(7) . . ?
C116 C113 C114 106.8(7) . . ?
C115 C113 C114 105.5(8) . . ?
C116 C113 Si10 113.3(7) . . ?
C115 C113 Si10 112.0(6) . . ?
C114 C113 Si10 109.1(6) . . ?
C119 C117 C120 109.6(7) . . ?
C119 C117 C118 106.7(8) . . ?
C120 C117 C118 106.5(7) . . ?
C119 C117 Si10 112.2(6) . . ?
C120 C117 Si10 112.4(6) . . ?
C118 C117 Si10 109.1(5) . . ?
Si7 Ga11 Ga12 142.67(6) . . ?
Si7 Ga11 Ga14 145.41(6) . . ?
Ga12 Ga11 Ga14 60.07(3) . . ?
Si7 Ga11 Ga13 146.31(5) . . ?
Ga12 Ga11 Ga13 60.01(3) . . ?
Ga14 Ga11 Ga13 59.53(3) . . ?
Si8 Ga12 Ga11 146.29(6) . . ?
Si8 Ga12 Ga14 141.57(6) . . ?
Ga11 Ga12 Ga14 59.99(3) . . ?
Si8 Ga12 Ga13 146.26(5) . . ?
Ga11 Ga12 Ga13 60.19(3) . . ?
Ga14 Ga12 Ga13 59.56(3) . . ?
Si9 Ga13 Ga14 144.87(6) . . ?
Si9 Ga13 Ga12 144.39(6) . . ?
Ga14 Ga13 Ga12 60.18(3) . . ?
Si9 Ga13 Ga11 144.91(6) . . ?
Ga14 Ga13 Ga11 60.07(3) . . ?
Ga12 Ga13 Ga11 59.80(3) . . ?
Si10 Ga14 Ga13 142.77(5) . . ?
Si10 Ga14 Ga11 143.28(6) . . ?
Ga13 Ga14 Ga11 60.40(3) . . ?
Si10 Ga14 Ga12 147.66(6) . . ?
Ga13 Ga14 Ga12 60.26(3) . . ?
Ga11 Ga14 Ga12 59.93(3) . . ?
C77 Si7 C81 111.9(3) . . ?
C77 Si7 C73 110.6(4) . . ?
C81 Si7 C73 113.9(4) . . ?
C77 Si7 Ga11 106.0(3) . . ?
C81 Si7 Ga11 107.4(2) . . ?
C73 Si7 Ga11 106.6(2) . . ?
C85 Si8 C93 112.6(4) . . ?
C85 Si8 C89 113.0(3) . . ?
C93 Si8 C89 110.2(4) . . ?
C85 Si8 Ga12 109.4(2) . . ?
C93 Si8 Ga12 105.7(3) . . ?
C89 Si8 Ga12 105.3(2) . . ?
C101 Si9 C105 111.6(4) . . ?
C101 Si9 C97 112.5(3) . . ?
C105 Si9 C97 111.7(3) . . ?
C101 Si9 Ga13 107.54(19) . . ?
C105 Si9 Ga13 107.2(2) . . ?
C97 Si9 Ga13 105.8(2) . . ?
C109 Si10 C117 114.3(4) . . ?
C109 Si10 C113 111.0(4) . . ?
C117 Si10 C113 111.8(4) . . ?
C109 Si10 Ga14 106.6(3) . . ?
C117 Si10 Ga14 107.4(3) . . ?
C113 Si10 Ga14 105.1(3) . . ?
C124 O1 C121 110.5(9) . . ?
C122 C121 O1 101.2(10) . . ?
C123 C122 C121 112.2(14) . . ?
C124 C123 C122 108.1(13) . . ?
C123 C124 O1 107.7(10) . . ?
C127 O2 C128 116.2(12) . . ?
C128 C125 C126 123.2(13) . . ?
C127 C126 C125 96.9(12) . . ?
C126 C127 O2 109.5(12) . . ?
C125 C128 O2 93.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        22.38
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.100