Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge  182    


loop_
_publ_author_name
'Hardman, Ned J'
'Power, Philip P'


_publ_contact_author
;Dr Philip P Power
Department of Chemistry
University of California
Davis
One Shields Avenue
Davis
California
95616
UNITED STATES OF AMERICA
;

data_nh11

_database_code_CSD	156697

_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

?

;

_chemical_name_common             NacNacGa(N(SiMe3)N)2

_chemical_melting_point           215

_chemical_formula_moiety          ?

_chemical_formula_sum

'C35 H59 Ga N6 Si2'

_chemical_formula_weight          689.78



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'

'N'  'N'   0.0061   0.0033

'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    'P2(1)/n'



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

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

'-x, -y, -z'

'x-1/2, -y-1/2, z-1/2'



_cell_length_a                    12.3462(4)

_cell_length_b                    21.9781(7)

_cell_length_c                    14.0957(4)

_cell_angle_alpha                 90.00

_cell_angle_beta                  91.0640(10)

_cell_angle_gamma                 90.00

_cell_volume                      3824.2(2)

_cell_formula_units_Z             4

_cell_measurement_temperature     90(2)

_cell_measurement_reflns_used     8107

_cell_measurement_theta_min       2.35

_cell_measurement_theta_max       31.45



_exptl_crystal_description        parrallelipiped

_exptl_crystal_colour             colorless

_exptl_crystal_size_max           0.62

_exptl_crystal_size_mid           0.52

_exptl_crystal_size_min           0.45

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.198

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              1480

_exptl_absorpt_coefficient_mu     0.813

_exptl_absorpt_correction_type    empirical

_exptl_absorpt_correction_T_min   ?

_exptl_absorpt_correction_T_max   ?

_exptl_absorpt_process_details

;SADABS: an empirical absorption program by G. M. Sheldrick

using the method described by Blessing, R. H.; Acta Cryst.

A51, 1995, 33.

;

_exptl_special_details

;

?

;



_diffrn_ambient_temperature       90(2)

_diffrn_radiation_wavelength      0.71073

_diffrn_radiation_type            MoK\a

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device_type   'Bruker SMART 1000'

_diffrn_measurement_method        /w

_diffrn_detector_area_resol_mean  ?

_diffrn_standards_number          '50 frames remeasured'

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         '<0.01'

_diffrn_reflns_number             7051

_diffrn_reflns_av_R_equivalents   0.0000

_diffrn_reflns_av_sigmaI/netI     0.0905

_diffrn_reflns_limit_h_min        -17

_diffrn_reflns_limit_h_max        17

_diffrn_reflns_limit_k_min        0

_diffrn_reflns_limit_k_max        32

_diffrn_reflns_limit_l_min        0

_diffrn_reflns_limit_l_max        20

_diffrn_reflns_theta_min          1.85

_diffrn_reflns_theta_max          31.52

_reflns_number_total              7051

_reflns_number_gt                 4934

_reflns_threshold_expression      >2sigma(I)



_computing_data_collection        'Bruker SMART'

_computing_cell_refinement        'Bruker SMART'

_computing_data_reduction         'Bruker SHELXTL v. 5.10'

_computing_structure_solution     'XS, Bruker SHELXTL v. 5.10'

_computing_structure_refinement   'XL, Bruker SHELXTL v. 5.10'

_computing_molecular_graphics     'XP, Bruker SHELXTL v. 5.10'

_computing_publication_material   'XCIF, Bruker SHELXTL v. 5.10'



_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^)+(0.0442P)^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     mixed

_refine_ls_extinction_method      none

_refine_ls_extinction_coef        ?

_refine_ls_number_reflns          7051

_refine_ls_number_parameters      413

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.0599

_refine_ls_R_factor_gt            0.0454

_refine_ls_wR_factor_ref          0.1055

_refine_ls_wR_factor_gt           0.1027

_refine_ls_goodness_of_fit_ref    0.864

_refine_ls_restrained_S_all       0.864

_refine_ls_shift/su_max           0.117

_refine_ls_shift/su_mean          0.003



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 0.72802(2) 0.862666(9) 0.765194(18) 0.01066(7) Uani 1 1 d . . .

N2 N 0.58442(15) 0.89271(8) 0.72961(13) 0.0128(3) Uani 1 1 d . . .

Si1 Si 0.73329(6) 0.71603(3) 0.70558(5) 0.01484(12) Uani 1 1 d . . .

C6 C 0.48947(18) 0.85351(9) 0.72667(17) 0.0136(4) Uani 1 1 d . . .

C7 C 0.44258(19) 0.83383(10) 0.81124(17) 0.0171(4) Uani 1 1 d . . .

N3 N 0.74661(16) 0.77921(8) 0.77889(13) 0.0130(3) Uani 1 1 d . . .

C11 C 0.45088(18) 0.83337(9) 0.63710(17) 0.0153(4) Uani 1 1 d . . .

C31 C 0.6037(2) 0.67662(11) 0.7290(2) 0.0253(5) Uani 1 1 d . . .

H31A H 0.6032 0.6629 0.7951 0.038 Uiso 1 1 calc R . .

H31B H 0.5961 0.6414 0.6867 0.038 Uiso 1 1 calc R . .

H31C H 0.5432 0.7047 0.7175 0.038 Uiso 1 1 calc R . .

C32 C 0.8485(2) 0.66245(11) 0.72525(19) 0.0237(5) Uani 1 1 d . . .

H32A H 0.9167 0.6832 0.7117 0.036 Uiso 1 1 calc R . .

H32B H 0.8398 0.6273 0.6830 0.036 Uiso 1 1 calc R . .

H32C H 0.8495 0.6487 0.7914 0.036 Uiso 1 1 calc R . .

C24 C 0.79394(19) 0.91868(10) 0.46730(17) 0.0170(4) Uani 1 1 d . . .

H24A H 0.7352 0.9299 0.5120 0.020 Uiso 1 1 calc R . .

N1 N 0.80572(15) 0.91558(8) 0.67928(13) 0.0116(3) Uani 1 1 d . . .

C19 C 0.89179(19) 0.89612(9) 0.52503(16) 0.0147(4) Uani 1 1 d . . .

C12 C 0.4794(2) 0.85637(10) 0.90833(18) 0.0189(5) Uani 1 1 d . . .

H12A H 0.5440 0.8831 0.8999 0.023 Uiso 1 1 calc R . .

C27 C 1.01118(19) 0.88471(10) 0.77968(17) 0.0168(4) Uani 1 1 d . . .

H27A H 0.9429 0.9010 0.8070 0.020 Uiso 1 1 calc R . .

C18 C 0.89834(18) 0.89783(9) 0.62552(16) 0.0136(4) Uani 1 1 d . . .

C15 C 0.4963(2) 0.85590(10) 0.54446(18) 0.0188(5) Uani 1 1 d . . .

H15A H 0.5739 0.8671 0.5561 0.023 Uiso 1 1 calc R . .

C9 C 0.3197(2) 0.77072(10) 0.7190(2) 0.0232(5) Uani 1 1 d . . .

H9A H 0.2623 0.7419 0.7165 0.028 Uiso 1 1 calc R . .

C4 C 0.4681(2) 0.98409(10) 0.73395(19) 0.0205(5) Uani 1 1 d . . .

H4A H 0.4095 0.9555 0.7184 0.031 Uiso 1 1 calc R . .

H4B H 0.4631 1.0193 0.6915 0.031 Uiso 1 1 calc R . .

H4C H 0.4617 0.9976 0.7998 0.031 Uiso 1 1 calc R . .

C1 C 0.57564(19) 0.95311(9) 0.72170(15) 0.0134(4) Uani 1 1 d . . .

C2 C 0.66538(19) 0.99054(9) 0.70508(16) 0.0153(4) Uani 1 1 d . . .

H2A H 0.6541 1.0329 0.7136 0.018 Uiso 1 1 calc R . .

C3 C 0.76950(18) 0.97343(9) 0.67751(15) 0.0127(4) Uani 1 1 d . . .

C23 C 0.99461(19) 0.87976(10) 0.67324(17) 0.0155(4) Uani 1 1 d . . .

C14 C 0.5127(2) 0.80358(12) 0.97382(19) 0.0260(5) Uani 1 1 d . . .

H14A H 0.5725 0.7810 0.9455 0.039 Uiso 1 1 calc R . .

H14B H 0.4508 0.7763 0.9821 0.039 Uiso 1 1 calc R . .

H14C H 0.5361 0.8197 1.0357 0.039 Uiso 1 1 calc R . .

C16 C 0.4921(2) 0.80780(13) 0.4660(2) 0.0289(6) Uani 1 1 d . . .

H16A H 0.5254 0.7701 0.4893 0.043 Uiso 1 1 calc R . .

H16B H 0.5317 0.8225 0.4109 0.043 Uiso 1 1 calc R . .

H16C H 0.4165 0.8000 0.4474 0.043 Uiso 1 1 calc R . .

C8 C 0.3568(2) 0.79192(10) 0.80510(19) 0.0217(5) Uani 1 1 d . . .

H8A H 0.3240 0.7780 0.8615 0.026 Uiso 1 1 calc R . .

C22 C 1.0801(2) 0.85746(10) 0.62017(19) 0.0191(5) Uani 1 1 d . . .

H22A H 1.1444 0.8443 0.6521 0.023 Uiso 1 1 calc R . .

C25 C 0.7505(2) 0.87034(11) 0.39881(18) 0.0235(5) Uani 1 1 d . . .

H25A H 0.7347 0.8330 0.4340 0.035 Uiso 1 1 calc R . .

H25B H 0.8048 0.8618 0.3508 0.035 Uiso 1 1 calc R . .

H25C H 0.6839 0.8852 0.3677 0.035 Uiso 1 1 calc R . .

C21 C 1.0736(2) 0.85394(10) 0.52193(18) 0.0193(5) Uani 1 1 d . . .

H21A H 1.1322 0.8381 0.4869 0.023 Uiso 1 1 calc R . .

C20 C 0.9799(2) 0.87403(10) 0.47557(17) 0.0186(4) Uani 1 1 d . . .

H20A H 0.9759 0.8726 0.4082 0.022 Uiso 1 1 calc R . .

C30 C 0.7362(2) 0.74839(10) 0.58351(17) 0.0235(5) Uani 1 1 d . . .

H30A H 0.8089 0.7640 0.5710 0.035 Uiso 1 1 calc R . .

H30B H 0.6835 0.7816 0.5780 0.035 Uiso 1 1 calc R . .

H30C H 0.7177 0.7166 0.5373 0.035 Uiso 1 1 calc R . .

C10 C 0.3654(2) 0.79096(10) 0.63525(18) 0.0199(5) Uani 1 1 d . . .

H10A H 0.3386 0.7760 0.5761 0.024 Uiso 1 1 calc R . .

C5 C 0.8443(2) 1.02380(10) 0.6478(2) 0.0219(5) Uani 1 1 d . . .

H5A H 0.9115 1.0062 0.6239 0.033 Uiso 1 1 calc R . .

H5B H 0.8610 1.0500 0.7024 0.033 Uiso 1 1 calc R . .

H5C H 0.8091 1.0480 0.5976 0.033 Uiso 1 1 calc R . .

C13 C 0.3895(2) 0.89459(12) 0.9538(2) 0.0271(5) Uani 1 1 d . . .

H13A H 0.3709 0.9289 0.9122 0.041 Uiso 1 1 calc R . .

H13B H 0.4152 0.9100 1.0154 0.041 Uiso 1 1 calc R . .

H13C H 0.3253 0.8692 0.9626 0.041 Uiso 1 1 calc R . .

C29 C 1.0346(2) 0.82260(11) 0.82567(19) 0.0241(5) Uani 1 1 d . . .

H29A H 0.9765 0.7941 0.8085 0.036 Uiso 1 1 calc R . .

H29B H 1.0385 0.8272 0.8948 0.036 Uiso 1 1 calc R . .

H29C H 1.1038 0.8069 0.8030 0.036 Uiso 1 1 calc R . .

C17 C 0.4365(3) 0.91282(13) 0.5097(2) 0.0341(7) Uani 1 1 d . . .

H17A H 0.4497 0.9462 0.5545 0.051 Uiso 1 1 calc R . .

H17B H 0.3586 0.9044 0.5054 0.051 Uiso 1 1 calc R . .

H17C H 0.4628 0.9243 0.4470 0.051 Uiso 1 1 calc R . .

C28 C 1.1032(2) 0.92997(13) 0.8037(2) 0.0295(6) Uani 1 1 d . . .

H28A H 1.0863 0.9696 0.7754 0.044 Uiso 1 1 calc R . .

H28B H 1.1714 0.9147 0.7783 0.044 Uiso 1 1 calc R . .

H28C H 1.1104 0.9343 0.8727 0.044 Uiso 1 1 calc R . .

N6 N 0.76476(17) 0.86736(8) 0.89585(14) 0.0137(4) Uani 1 1 d . . .

C26 C 0.8241(2) 0.97549(11) 0.4089(2) 0.0267(6) Uani 1 1 d . . .

H26A H 0.8534 1.0069 0.4515 0.040 Uiso 1 1 calc R . .

H26B H 0.7593 0.9911 0.3758 0.040 Uiso 1 1 calc R . .

H26C H 0.8787 0.9645 0.3623 0.040 Uiso 1 1 calc R . .

Si2 Si 0.79372(6) 0.92125(3) 0.98409(5) 0.01761(14) Uani 1 1 d . . .

C34 C 0.7984(3) 0.99739(10) 0.92479(19) 0.0261(6) Uani 1 1 d . . .

H34A H 0.8559 0.9975 0.8778 0.039 Uiso 1 1 calc R . .

H34B H 0.8131 1.0289 0.9725 0.039 Uiso 1 1 calc R . .

H34C H 0.7286 1.0055 0.8931 0.039 Uiso 1 1 calc R . .

C35 C 0.9254(3) 0.90437(13) 1.0441(2) 0.0327(7) Uani 1 1 d . . .

H35A H 0.9244 0.8628 1.0692 0.049 Uiso 1 1 calc R . .

H35B H 0.9376 0.9332 1.0963 0.049 Uiso 1 1 calc R . .

H35C H 0.9839 0.9082 0.9984 0.049 Uiso 1 1 calc R . .

N4 N 0.76917(16) 0.76477(8) 0.87407(14) 0.0153(4) Uani 1 1 d . . .

N5 N 0.77953(17) 0.80829(8) 0.93223(14) 0.0164(4) Uani 1 1 d . . .

C33 C 0.6889(3) 0.92286(14) 1.0778(2) 0.0338(7) Uani 1 1 d . . .

H33A H 0.6870 0.8834 1.1099 0.051 Uiso 1 1 calc R . .

H33B H 0.6178 0.9313 1.0485 0.051 Uiso 1 1 calc R . .

H33C H 0.7068 0.9548 1.1240 0.051 Uiso 1 1 calc R . .



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 0.01110(12) 0.00761(10) 0.01346(11) 0.00063(7) 0.00559(9) 0.00084(8)

N2 0.0107(9) 0.0111(8) 0.0167(8) 0.0011(6) 0.0076(7) -0.0005(6)

Si1 0.0193(3) 0.0092(2) 0.0162(3) 0.0003(2) 0.0057(2) 0.0018(2)

C6 0.0074(10) 0.0106(8) 0.0228(11) 0.0017(7) 0.0058(8) 0.0004(7)

C7 0.0128(10) 0.0152(10) 0.0236(11) 0.0031(8) 0.0074(9) 0.0013(8)

N3 0.0164(9) 0.0098(7) 0.0129(8) 0.0019(6) 0.0043(7) 0.0014(6)

C11 0.0108(10) 0.0125(9) 0.0230(11) 0.0003(8) 0.0059(8) 0.0004(7)

C31 0.0263(13) 0.0167(10) 0.0330(14) 0.0006(9) 0.0022(11) -0.0058(9)

C32 0.0295(14) 0.0159(10) 0.0258(12) -0.0016(9) 0.0046(11) 0.0092(9)

C24 0.0133(11) 0.0212(10) 0.0165(10) 0.0029(8) 0.0044(8) 0.0007(8)

N1 0.0116(8) 0.0086(7) 0.0148(8) 0.0017(6) 0.0075(7) -0.0005(6)

C19 0.0130(10) 0.0115(9) 0.0198(10) 0.0017(7) 0.0076(8) -0.0015(7)

C12 0.0167(12) 0.0204(10) 0.0199(11) 0.0035(8) 0.0088(9) 0.0000(8)

C27 0.0121(10) 0.0185(10) 0.0201(10) 0.0031(8) 0.0037(8) -0.0001(8)

C18 0.0103(10) 0.0089(8) 0.0217(10) 0.0020(7) 0.0073(8) -0.0009(7)

C15 0.0162(12) 0.0195(10) 0.0208(11) -0.0030(8) 0.0037(9) -0.0028(8)

C9 0.0126(11) 0.0169(10) 0.0403(14) 0.0028(9) 0.0081(10) -0.0045(8)

C4 0.0182(12) 0.0137(10) 0.0299(12) 0.0036(8) 0.0089(10) 0.0053(8)

C1 0.0149(10) 0.0117(8) 0.0137(9) -0.0007(7) 0.0050(8) 0.0029(7)

C2 0.0180(11) 0.0090(8) 0.0192(10) 0.0000(7) 0.0080(9) 0.0015(8)

C3 0.0148(10) 0.0083(8) 0.0151(9) -0.0013(7) 0.0035(8) -0.0012(7)

C23 0.0125(10) 0.0127(9) 0.0215(10) 0.0011(8) 0.0061(8) 0.0001(8)

C14 0.0236(13) 0.0268(12) 0.0279(13) 0.0098(10) 0.0061(10) 0.0019(10)

C16 0.0241(14) 0.0371(14) 0.0259(13) -0.0101(11) 0.0063(11) -0.0084(11)

C8 0.0152(11) 0.0163(10) 0.0340(13) 0.0057(9) 0.0106(10) -0.0028(8)

C22 0.0128(11) 0.0187(10) 0.0259(12) 0.0021(8) 0.0075(9) 0.0025(8)

C25 0.0257(14) 0.0249(11) 0.0200(11) 0.0013(9) 0.0032(10) -0.0038(10)

C21 0.0154(11) 0.0184(10) 0.0245(12) -0.0008(8) 0.0104(9) 0.0013(8)

C20 0.0181(11) 0.0174(9) 0.0206(11) -0.0006(8) 0.0109(9) -0.0007(8)

C30 0.0340(15) 0.0180(11) 0.0186(11) 0.0010(8) 0.0064(10) 0.0070(10)

C10 0.0139(11) 0.0165(10) 0.0295(12) -0.0014(9) 0.0016(9) -0.0026(8)

C5 0.0207(12) 0.0109(9) 0.0343(13) 0.0012(8) 0.0116(10) -0.0045(8)

C13 0.0281(14) 0.0260(12) 0.0277(13) 0.0035(10) 0.0136(11) 0.0055(10)

C29 0.0206(12) 0.0246(11) 0.0272(13) 0.0090(9) 0.0045(10) 0.0026(10)

C17 0.0432(18) 0.0329(14) 0.0264(14) 0.0097(11) 0.0035(13) 0.0036(13)

C28 0.0302(15) 0.0334(14) 0.0251(13) 0.0021(10) 0.0038(12) -0.0131(11)

N6 0.0167(9) 0.0105(7) 0.0142(8) 0.0004(6) 0.0030(7) 0.0022(6)

C26 0.0296(14) 0.0200(11) 0.0304(13) 0.0074(9) 0.0009(12) -0.0008(10)

Si2 0.0205(3) 0.0167(3) 0.0157(3) -0.0032(2) 0.0040(3) 0.0013(2)

C34 0.0384(16) 0.0163(10) 0.0235(12) -0.0037(9) -0.0017(12) -0.0020(10)

C35 0.0344(16) 0.0328(14) 0.0306(14) -0.0081(11) -0.0072(13) 0.0049(12)

N4 0.0151(9) 0.0141(8) 0.0168(9) 0.0033(6) 0.0044(7) 0.0027(7)

N5 0.0176(10) 0.0118(8) 0.0200(9) 0.0024(6) 0.0066(8) 0.0026(7)

C33 0.0391(17) 0.0362(15) 0.0265(14) -0.0119(11) 0.0145(13) -0.0028(13)



_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 N3 1.8581(17) . ?

Ga1 N6 1.8913(19) . ?

Ga1 N1 1.9449(18) . ?

Ga1 N2 1.9488(19) . ?

N2 C1 1.337(3) . ?

N2 C6 1.455(3) . ?

Si1 N3 1.7368(19) . ?

Si1 C31 1.854(3) . ?

Si1 C30 1.863(2) . ?

Si1 C32 1.863(2) . ?

C6 C7 1.403(3) . ?

C6 C11 1.412(3) . ?

C7 C8 1.405(3) . ?

C7 C12 1.517(3) . ?

N3 N4 1.402(3) . ?

C11 C10 1.408(3) . ?

C11 C15 1.514(4) . ?

C24 C19 1.527(3) . ?

C24 C25 1.526(3) . ?

C24 C26 1.545(3) . ?

N1 C3 1.348(2) . ?

N1 C18 1.437(3) . ?

C19 C20 1.390(3) . ?

C19 C18 1.418(3) . ?

C12 C14 1.534(3) . ?

C12 C13 1.541(4) . ?

C27 C23 1.514(3) . ?

C27 C29 1.536(3) . ?

C27 C28 1.543(3) . ?

C18 C23 1.412(3) . ?

C15 C17 1.528(4) . ?

C15 C16 1.530(3) . ?

C9 C8 1.371(4) . ?

C9 C10 1.390(4) . ?

C4 C1 1.505(3) . ?

C1 C2 1.403(3) . ?

C2 C3 1.401(3) . ?

C3 C5 1.506(3) . ?

C23 C22 1.394(3) . ?

C22 C21 1.388(4) . ?

C21 C20 1.390(3) . ?

N6 N5 1.406(2) . ?

N6 Si2 1.7497(19) . ?

Si2 C35 1.857(3) . ?

Si2 C33 1.866(3) . ?

Si2 C34 1.872(3) . ?

N4 N5 1.265(3) . ?



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

N3 Ga1 N6 85.74(7) . . ?

N3 Ga1 N1 126.41(8) . . ?

N6 Ga1 N1 117.49(8) . . ?

N3 Ga1 N2 118.11(8) . . ?

N6 Ga1 N2 115.64(8) . . ?

N1 Ga1 N2 95.40(8) . . ?

C1 N2 C6 121.45(19) . . ?

C1 N2 Ga1 115.47(15) . . ?

C6 N2 Ga1 122.38(13) . . ?

N3 Si1 C31 109.89(11) . . ?

N3 Si1 C30 103.95(10) . . ?

C31 Si1 C30 111.96(13) . . ?

N3 Si1 C32 110.68(10) . . ?

C31 Si1 C32 109.70(12) . . ?

C30 Si1 C32 110.55(13) . . ?

C7 C6 C11 121.7(2) . . ?

C7 C6 N2 120.2(2) . . ?

C11 C6 N2 118.0(2) . . ?

C8 C7 C6 118.2(2) . . ?

C8 C7 C12 118.9(2) . . ?

C6 C7 C12 123.0(2) . . ?

N4 N3 Si1 113.79(13) . . ?

N4 N3 Ga1 110.17(13) . . ?

Si1 N3 Ga1 135.83(10) . . ?

C10 C11 C6 117.7(2) . . ?

C10 C11 C15 119.3(2) . . ?

C6 C11 C15 122.98(19) . . ?

C19 C24 C25 112.13(19) . . ?

C19 C24 C26 110.5(2) . . ?

C25 C24 C26 108.1(2) . . ?

C3 N1 C18 120.87(18) . . ?

C3 N1 Ga1 114.09(15) . . ?

C18 N1 Ga1 124.93(13) . . ?

C20 C19 C18 118.7(2) . . ?

C20 C19 C24 117.7(2) . . ?

C18 C19 C24 123.6(2) . . ?

C7 C12 C14 111.6(2) . . ?

C7 C12 C13 110.3(2) . . ?

C14 C12 C13 110.4(2) . . ?

C23 C27 C29 112.0(2) . . ?

C23 C27 C28 110.4(2) . . ?

C29 C27 C28 110.4(2) . . ?

C23 C18 C19 120.0(2) . . ?

C23 C18 N1 119.7(2) . . ?

C19 C18 N1 120.18(19) . . ?

C11 C15 C17 111.1(2) . . ?

C11 C15 C16 112.9(2) . . ?

C17 C15 C16 108.9(2) . . ?

C8 C9 C10 120.6(2) . . ?

N2 C1 C2 122.2(2) . . ?

N2 C1 C4 120.7(2) . . ?

C2 C1 C4 117.06(18) . . ?

C3 C2 C1 128.34(19) . . ?

N1 C3 C2 123.6(2) . . ?

N1 C3 C5 119.6(2) . . ?

C2 C3 C5 116.77(18) . . ?

C22 C23 C18 118.8(2) . . ?

C22 C23 C27 117.9(2) . . ?

C18 C23 C27 123.3(2) . . ?

C9 C8 C7 121.1(2) . . ?

C21 C22 C23 121.7(2) . . ?

C22 C21 C20 118.9(2) . . ?

C21 C20 C19 121.8(2) . . ?

C9 C10 C11 120.8(2) . . ?

N5 N6 Si2 110.02(14) . . ?

N5 N6 Ga1 109.38(13) . . ?

Si2 N6 Ga1 140.47(10) . . ?

N6 Si2 C35 110.74(11) . . ?

N6 Si2 C33 112.36(12) . . ?

C35 Si2 C33 107.14(15) . . ?

N6 Si2 C34 107.18(10) . . ?

C35 Si2 C34 110.37(14) . . ?

C33 Si2 C34 109.06(14) . . ?

N5 N4 N3 117.72(17) . . ?

N4 N5 N6 116.80(18) . . ?



_diffrn_measured_fraction_theta_max    0.553

_diffrn_reflns_theta_full              31.52

_diffrn_measured_fraction_theta_full   0.553

_refine_diff_density_max    1.065

_refine_diff_density_min   -0.934

_refine_diff_density_rms    0.064





data_nh12

_database_code_CSD	156698




_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

?

;

_chemical_name_common             NacNacGaN(SiMe3)2(N3)

_chemical_melting_point           160

_chemical_formula_moiety          ?

_chemical_formula_sum

'C35 H59 Ga N6 Si2'

_chemical_formula_weight          689.78



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'

'N'  'N'   0.0061   0.0033

'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            orthorhombic

_symmetry_space_group_name_H-M    'P bcn'



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

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

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

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

'-x, -y, -z'

'x-1/2, y-1/2, -z-1/2'

'x, -y, z-1/2'

'-x-1/2, y-1/2, z'



_cell_length_a                    20.1655(8)

_cell_length_b                    17.8134(7)

_cell_length_c                    21.2546(9)

_cell_angle_alpha                 90.00

_cell_angle_beta                  90.00

_cell_angle_gamma                 90.00

_cell_volume                      7635.0(5)

_cell_formula_units_Z             8

_cell_measurement_temperature     91(2)

_cell_measurement_reflns_used     ?

_cell_measurement_theta_min       2.45

_cell_measurement_theta_max       31.25



_exptl_crystal_description        ?

_exptl_crystal_colour             ?

_exptl_crystal_size_max           0.53

_exptl_crystal_size_mid           0.49

_exptl_crystal_size_min           0.40

_exptl_crystal_density_meas       5994

_exptl_crystal_density_diffrn     1.200

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              2960

_exptl_absorpt_coefficient_mu     0.815

_exptl_absorpt_correction_type    empirical

_exptl_absorpt_correction_T_min   0.6720

_exptl_absorpt_correction_T_max   0.7364

_exptl_absorpt_process_details    ?

;SADABS: an empirical absorption program by G. M. Sheldrick

using the method described by Blessing, R. H.; Acta Cryst.

A51, 1995, 33.

;

_exptl_special_details

;

?

;



_diffrn_ambient_temperature       91(2)

_diffrn_radiation_wavelength      0.71073

_diffrn_radiation_type            MoK\a

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device_type   'Bruker SMART 1000'

_diffrn_measurement_method        /w

_diffrn_detector_area_resol_mean  ?

_diffrn_standards_number          '50 frames remeasured'

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         '<0.01'

_diffrn_reflns_number             12263

_diffrn_reflns_av_R_equivalents   0.0000

_diffrn_reflns_av_sigmaI/netI     0.0264

_diffrn_reflns_limit_h_min        0

_diffrn_reflns_limit_h_max        29

_diffrn_reflns_limit_k_min        0

_diffrn_reflns_limit_k_max        26

_diffrn_reflns_limit_l_min        0

_diffrn_reflns_limit_l_max        31

_diffrn_reflns_theta_min          1.53

_diffrn_reflns_theta_max          31.50

_reflns_number_total              12263

_reflns_number_gt                 9374

_reflns_threshold_expression      >2sigma(I)



_computing_data_collection        'Bruker SMART'

_computing_cell_refinement        'Bruker SMART'

_computing_data_reduction         'Bruker SHELXTL v. 5.10'

_computing_structure_solution     'XS, Bruker SHELXTL v. 5.10'

_computing_structure_refinement   'XL, Bruker SHELXTL v. 5.10'

_computing_molecular_graphics     'XP, Bruker SHELXTL v. 5.10'

_computing_publication_material   'XCIF, Bruker SHELXTL v. 5.10'



_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^)+(0.0542P)^2^+4.4273P] 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     mixed

_refine_ls_extinction_method      none

_refine_ls_extinction_coef        ?

_refine_ls_number_reflns          12263

_refine_ls_number_parameters      397

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.0552

_refine_ls_R_factor_gt            0.0354

_refine_ls_wR_factor_ref          0.1023

_refine_ls_wR_factor_gt           0.0901

_refine_ls_goodness_of_fit_ref    0.993

_refine_ls_restrained_S_all       0.993

_refine_ls_shift/su_max           0.002

_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 0.239235(8) 0.637545(9) 0.091140(7) 0.01326(5) Uani 1 1 d . . .

Si1 Si 0.36030(2) 0.55127(2) 0.15598(2) 0.01850(9) Uani 1 1 d . . .

N1 N 0.21345(6) 0.56313(7) 0.02877(5) 0.0159(2) Uani 1 1 d . . .

C1 C 0.17528(8) 0.50535(9) 0.04750(7) 0.0184(3) Uani 1 1 d . . .

Si2 Si 0.36215(2) 0.72103(3) 0.14007(2) 0.01914(9) Uani 1 1 d . . .

N2 N 0.16354(6) 0.62645(7) 0.14808(6) 0.0156(2) Uani 1 1 d . . .

C2 C 0.14192(8) 0.50303(9) 0.10503(7) 0.0193(3) Uani 1 1 d . . .

H2A H 0.1241 0.4555 0.1163 0.023 Uiso 1 1 calc R . .

N3 N 0.32168(6) 0.63452(7) 0.13280(6) 0.0161(2) Uani 1 1 d . . .

C3 C 0.13088(8) 0.56134(9) 0.14884(7) 0.0184(3) Uani 1 1 d . . .

N4 N 0.22590(7) 0.73110(8) 0.04826(6) 0.0207(3) Uani 1 1 d . . .

C4 C 0.16792(10) 0.43771(10) 0.00538(8) 0.0275(4) Uani 1 1 d . . .

H4B H 0.1929 0.4458 -0.0336 0.041 Uiso 1 1 calc R . .

H4C H 0.1209 0.4301 -0.0046 0.041 Uiso 1 1 calc R . .

H4D H 0.1852 0.3932 0.0270 0.041 Uiso 1 1 calc R . .

N5 N 0.25033(7) 0.74616(8) -0.00223(6) 0.0232(3) Uani 1 1 d . . .

C5 C 0.07896(9) 0.54594(10) 0.19827(8) 0.0267(3) Uani 1 1 d . . .

H5A H 0.0739 0.5902 0.2252 0.040 Uiso 1 1 calc R . .

H5B H 0.0927 0.5030 0.2239 0.040 Uiso 1 1 calc R . .

H5C H 0.0366 0.5346 0.1778 0.040 Uiso 1 1 calc R . .

N6 N 0.27209(10) 0.76462(10) -0.04961(7) 0.0384(4) Uani 1 1 d . . .

C6 C 0.22394(8) 0.57377(8) -0.03858(7) 0.0172(3) Uani 1 1 d . . .

C7 C 0.16996(8) 0.59804(9) -0.07582(7) 0.0215(3) Uani 1 1 d . . .

C8 C 0.17998(9) 0.60805(10) -0.14051(8) 0.0254(3) Uani 1 1 d . . .

H8A H 0.1439 0.6241 -0.1660 0.030 Uiso 1 1 calc R . .

C9 C 0.24067(9) 0.59527(10) -0.16812(7) 0.0262(3) Uani 1 1 d . . .

H9A H 0.2463 0.6019 -0.2121 0.031 Uiso 1 1 calc R . .

C10 C 0.29319(9) 0.57274(10) -0.13101(7) 0.0231(3) Uani 1 1 d . . .

H10A H 0.3351 0.5641 -0.1501 0.028 Uiso 1 1 calc R . .

C11 C 0.28647(8) 0.56219(9) -0.06603(7) 0.0188(3) Uani 1 1 d . . .

C12 C 0.10217(9) 0.61711(11) -0.04940(8) 0.0288(4) Uani 1 1 d . . .

H12A H 0.1037 0.6113 -0.0026 0.035 Uiso 1 1 calc R . .

C13 C 0.08483(11) 0.69890(12) -0.06463(9) 0.0371(4) Uani 1 1 d . . .

H13A H 0.1196 0.7320 -0.0482 0.056 Uiso 1 1 calc R . .

H13B H 0.0423 0.7118 -0.0451 0.056 Uiso 1 1 calc R . .

H13C H 0.0815 0.7052 -0.1103 0.056 Uiso 1 1 calc R . .

C14 C 0.04756(11) 0.56511(15) -0.07541(11) 0.0459(5) Uani 1 1 d . . .

H14A H 0.0047 0.5792 -0.0571 0.069 Uiso 1 1 calc R . .

H14B H 0.0578 0.5130 -0.0643 0.069 Uiso 1 1 calc R . .

H14C H 0.0455 0.5701 -0.1213 0.069 Uiso 1 1 calc R . .

C15 C 0.34715(8) 0.53753(10) -0.02956(7) 0.0220(3) Uani 1 1 d . . .

H15A H 0.3381 0.5450 0.0163 0.026 Uiso 1 1 calc R . .

C16 C 0.40794(9) 0.58509(12) -0.04744(9) 0.0320(4) Uani 1 1 d . . .

H16A H 0.3981 0.6383 -0.0403 0.048 Uiso 1 1 calc R . .

H16B H 0.4185 0.5772 -0.0919 0.048 Uiso 1 1 calc R . .

H16C H 0.4459 0.5701 -0.0215 0.048 Uiso 1 1 calc R . .

C17 C 0.36168(11) 0.45428(11) -0.04053(9) 0.0346(4) Uani 1 1 d . . .

H17A H 0.3233 0.4243 -0.0276 0.052 Uiso 1 1 calc R . .

H17B H 0.4005 0.4394 -0.0158 0.052 Uiso 1 1 calc R . .

H17C H 0.3706 0.4457 -0.0853 0.052 Uiso 1 1 calc R . .

C18 C 0.14296(7) 0.68759(8) 0.18896(7) 0.0164(3) Uani 1 1 d . . .

C19 C 0.09855(8) 0.74164(9) 0.16484(7) 0.0186(3) Uani 1 1 d . . .

C20 C 0.07944(8) 0.80055(9) 0.20396(8) 0.0229(3) Uani 1 1 d . . .

H20A H 0.0493 0.8372 0.1885 0.027 Uiso 1 1 calc R . .

C21 C 0.10333(8) 0.80695(9) 0.26492(7) 0.0228(3) Uani 1 1 d . . .

H21A H 0.0900 0.8479 0.2906 0.027 Uiso 1 1 calc R . .

C22 C 0.14653(8) 0.75363(9) 0.28802(7) 0.0212(3) Uani 1 1 d . . .

H22A H 0.1627 0.7583 0.3298 0.025 Uiso 1 1 calc R . .

C23 C 0.16713(8) 0.69275(9) 0.25117(7) 0.0182(3) Uani 1 1 d . . .

C24 C 0.06891(8) 0.73635(10) 0.09900(7) 0.0220(3) Uani 1 1 d . . .

H24A H 0.0993 0.7049 0.0728 0.026 Uiso 1 1 calc R . .

C25 C 0.00130(10) 0.69717(14) 0.10094(9) 0.0395(5) Uani 1 1 d . . .

H25A H 0.0059 0.6481 0.1213 0.059 Uiso 1 1 calc R . .

H25B H -0.0151 0.6903 0.0579 0.059 Uiso 1 1 calc R . .

H25C H -0.0301 0.7281 0.1248 0.059 Uiso 1 1 calc R . .

C26 C 0.06368(12) 0.81325(11) 0.06806(9) 0.0387(5) Uani 1 1 d . . .

H26A H 0.1075 0.8370 0.0672 0.058 Uiso 1 1 calc R . .

H26B H 0.0329 0.8447 0.0921 0.058 Uiso 1 1 calc R . .

H26C H 0.0472 0.8075 0.0249 0.058 Uiso 1 1 calc R . .

C27 C 0.21158(9) 0.63502(10) 0.28200(7) 0.0250(3) Uani 1 1 d . . .

H27A H 0.2231 0.5956 0.2503 0.030 Uiso 1 1 calc R . .

C28 C 0.17539(11) 0.59763(11) 0.33749(8) 0.0336(4) Uani 1 1 d . . .

H28A H 0.2048 0.5609 0.3575 0.050 Uiso 1 1 calc R . .

H28B H 0.1355 0.5722 0.3221 0.050 Uiso 1 1 calc R . .

H28C H 0.1628 0.6360 0.3683 0.050 Uiso 1 1 calc R . .

C29 C 0.27578(10) 0.67144(12) 0.30599(8) 0.0317(4) Uani 1 1 d . . .

H29A H 0.2992 0.6950 0.2707 0.048 Uiso 1 1 calc R . .

H29B H 0.3041 0.6330 0.3250 0.048 Uiso 1 1 calc R . .

H29C H 0.2650 0.7096 0.3375 0.048 Uiso 1 1 calc R . .

C30 C 0.44354(9) 0.53806(11) 0.11752(8) 0.0270(3) Uani 1 1 d . . .

H30A H 0.4717 0.5815 0.1266 0.041 Uiso 1 1 calc R . .

H30B H 0.4377 0.5332 0.0719 0.041 Uiso 1 1 calc R . .

H30C H 0.4645 0.4925 0.1340 0.041 Uiso 1 1 calc R . .

C31 C 0.30771(9) 0.46777(9) 0.13788(8) 0.0253(3) Uani 1 1 d . . .

H31A H 0.2641 0.4738 0.1576 0.038 Uiso 1 1 calc R . .

H31B H 0.3291 0.4224 0.1543 0.038 Uiso 1 1 calc R . .

H31C H 0.3023 0.4632 0.0922 0.038 Uiso 1 1 calc R . .

C32 C 0.37709(9) 0.54172(10) 0.24253(8) 0.0282(4) Uani 1 1 d . . .

H32A H 0.3355 0.5475 0.2659 0.042 Uiso 1 1 calc R . .

H32B H 0.4085 0.5806 0.2557 0.042 Uiso 1 1 calc R . .

H32C H 0.3960 0.4921 0.2511 0.042 Uiso 1 1 calc R . .

C33 C 0.43117(10) 0.71895(11) 0.19937(9) 0.0333(4) Uani 1 1 d . . .

H33A H 0.4133 0.7049 0.2406 0.050 Uiso 1 1 calc R . .

H33B H 0.4516 0.7687 0.2021 0.050 Uiso 1 1 calc R . .

H33C H 0.4646 0.6821 0.1864 0.050 Uiso 1 1 calc R . .

C34 C 0.40315(9) 0.74914(10) 0.06465(9) 0.0275(3) Uani 1 1 d . . .

H34A H 0.3699 0.7514 0.0310 0.041 Uiso 1 1 calc R . .

H34B H 0.4372 0.7121 0.0537 0.041 Uiso 1 1 calc R . .

H34C H 0.4238 0.7986 0.0697 0.041 Uiso 1 1 calc R . .

C35 C 0.30527(9) 0.79843(9) 0.16555(8) 0.0251(3) Uani 1 1 d . . .

H35A H 0.2677 0.8016 0.1364 0.038 Uiso 1 1 calc R . .

H35B H 0.3295 0.8461 0.1655 0.038 Uiso 1 1 calc R . .

H35C H 0.2889 0.7880 0.2081 0.038 Uiso 1 1 calc R . .



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 0.01317(8) 0.01421(8) 0.01240(7) 0.00012(5) 0.00033(5) -0.00027(6)

Si1 0.0174(2) 0.0191(2) 0.01897(18) 0.00243(15) -0.00036(15) 0.00320(15)

N1 0.0170(6) 0.0179(6) 0.0128(5) -0.0015(4) 0.0021(4) -0.0012(5)

C1 0.0198(7) 0.0170(7) 0.0184(6) -0.0022(5) 0.0005(5) -0.0014(5)

Si2 0.0163(2) 0.0194(2) 0.02170(19) 0.00074(16) -0.00385(15) -0.00238(16)

N2 0.0157(6) 0.0159(6) 0.0150(5) -0.0014(4) 0.0025(4) -0.0003(5)

C2 0.0213(7) 0.0162(7) 0.0204(7) -0.0003(5) 0.0019(5) -0.0044(6)

N3 0.0151(6) 0.0164(6) 0.0167(5) 0.0010(4) -0.0017(4) 0.0001(5)

C3 0.0191(7) 0.0197(7) 0.0165(6) 0.0006(5) 0.0014(5) -0.0019(6)

N4 0.0220(7) 0.0202(6) 0.0200(6) 0.0028(5) 0.0000(5) 0.0019(5)

C4 0.0372(10) 0.0217(8) 0.0235(7) -0.0073(6) 0.0061(7) -0.0082(7)

N5 0.0309(7) 0.0176(6) 0.0212(6) 0.0042(5) -0.0076(5) -0.0047(5)

C5 0.0290(9) 0.0258(8) 0.0253(7) -0.0038(6) 0.0118(6) -0.0088(7)

N6 0.0570(12) 0.0372(9) 0.0211(7) 0.0102(6) -0.0009(7) -0.0132(8)

C6 0.0207(7) 0.0162(7) 0.0145(6) -0.0006(5) 0.0009(5) -0.0019(5)

C7 0.0234(8) 0.0224(8) 0.0185(6) -0.0017(6) -0.0019(6) -0.0001(6)

C8 0.0314(9) 0.0255(8) 0.0193(7) 0.0009(6) -0.0051(6) 0.0016(7)

C9 0.0384(10) 0.0250(8) 0.0151(6) 0.0017(6) 0.0006(6) -0.0030(7)

C10 0.0279(8) 0.0251(8) 0.0164(6) -0.0006(6) 0.0044(6) -0.0025(6)

C11 0.0221(7) 0.0178(7) 0.0165(6) -0.0018(5) 0.0022(5) -0.0018(6)

C12 0.0215(8) 0.0402(10) 0.0247(8) -0.0023(7) -0.0037(6) 0.0035(7)

C13 0.0322(10) 0.0444(12) 0.0347(10) -0.0057(8) -0.0073(8) 0.0142(9)

C14 0.0276(10) 0.0583(15) 0.0518(12) -0.0072(11) -0.0025(9) -0.0067(10)

C15 0.0199(7) 0.0281(8) 0.0181(6) -0.0014(6) 0.0026(5) 0.0014(6)

C16 0.0217(8) 0.0469(11) 0.0275(8) -0.0016(8) 0.0037(7) -0.0052(8)

C17 0.0391(11) 0.0299(9) 0.0350(9) -0.0005(8) -0.0032(8) 0.0093(8)

C18 0.0163(7) 0.0168(7) 0.0162(6) -0.0015(5) 0.0030(5) -0.0014(5)

C19 0.0167(7) 0.0200(7) 0.0192(6) -0.0010(5) 0.0001(5) -0.0001(5)

C20 0.0210(8) 0.0219(8) 0.0257(7) -0.0027(6) -0.0008(6) 0.0038(6)

C21 0.0249(8) 0.0205(7) 0.0231(7) -0.0052(6) 0.0044(6) 0.0011(6)

C22 0.0259(8) 0.0211(7) 0.0168(6) -0.0021(5) 0.0031(5) -0.0009(6)

C23 0.0202(7) 0.0191(7) 0.0153(6) 0.0002(5) 0.0030(5) 0.0000(6)

C24 0.0192(7) 0.0250(8) 0.0218(7) -0.0035(6) -0.0030(6) 0.0048(6)

C25 0.0270(9) 0.0590(14) 0.0324(9) -0.0079(9) -0.0036(7) -0.0125(10)

C26 0.0529(13) 0.0300(10) 0.0331(9) 0.0009(8) -0.0189(9) 0.0062(9)

C27 0.0352(9) 0.0242(8) 0.0156(6) -0.0019(6) 0.0000(6) 0.0085(7)

C28 0.0565(13) 0.0234(9) 0.0210(7) 0.0033(6) 0.0009(8) 0.0025(8)

C29 0.0328(10) 0.0438(11) 0.0185(7) -0.0014(7) -0.0033(6) 0.0113(8)

C30 0.0211(8) 0.0321(9) 0.0279(8) 0.0001(7) 0.0011(6) 0.0067(7)

C31 0.0248(8) 0.0199(7) 0.0311(8) 0.0046(6) -0.0018(6) 0.0011(6)

C32 0.0313(9) 0.0307(9) 0.0225(7) 0.0066(6) -0.0014(6) 0.0069(7)

C33 0.0283(9) 0.0337(10) 0.0379(9) 0.0008(8) -0.0150(8) -0.0047(8)

C34 0.0219(8) 0.0269(9) 0.0337(9) 0.0060(7) 0.0029(7) -0.0036(7)

C35 0.0278(9) 0.0201(8) 0.0274(8) -0.0038(6) -0.0030(6) -0.0004(6)



_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 N3 1.8844(13) . ?

Ga1 N4 1.9184(13) . ?

Ga1 N1 1.9455(12) . ?

Ga1 N2 1.9579(12) . ?

Si1 N3 1.7460(13) . ?

Si1 C31 1.8669(18) . ?

Si1 C32 1.8782(17) . ?

Si1 C30 1.8819(18) . ?

N1 C1 1.3455(19) . ?

N1 C6 1.4594(18) . ?

C1 C2 1.396(2) . ?

C1 C4 1.508(2) . ?

Si2 N3 1.7505(13) . ?

Si2 C35 1.8734(18) . ?

Si2 C34 1.8718(18) . ?

Si2 C33 1.8781(18) . ?

N2 C3 1.3340(19) . ?

N2 C18 1.4538(18) . ?

C2 C3 1.413(2) . ?

C3 C5 1.508(2) . ?

N4 N5 1.2107(19) . ?

N5 N6 1.147(2) . ?

C6 C11 1.405(2) . ?

C6 C7 1.414(2) . ?

C7 C8 1.401(2) . ?

C7 C12 1.516(2) . ?

C8 C9 1.376(3) . ?

C9 C10 1.380(2) . ?

C10 C11 1.400(2) . ?

C11 C15 1.514(2) . ?

C12 C13 1.533(3) . ?

C12 C14 1.542(3) . ?

C15 C17 1.529(3) . ?

C15 C16 1.538(2) . ?

C18 C19 1.412(2) . ?

C18 C23 1.412(2) . ?

C19 C20 1.393(2) . ?

C19 C24 1.524(2) . ?

C20 C21 1.387(2) . ?

C21 C22 1.379(2) . ?

C22 C23 1.401(2) . ?

C23 C27 1.513(2) . ?

C24 C26 1.523(3) . ?

C24 C25 1.532(3) . ?

C27 C29 1.535(3) . ?

C27 C28 1.538(2) . ?



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

N3 Ga1 N4 111.82(6) . . ?

N3 Ga1 N1 122.45(5) . . ?

N4 Ga1 N1 103.34(6) . . ?

N3 Ga1 N2 113.23(5) . . ?

N4 Ga1 N2 105.79(6) . . ?

N1 Ga1 N2 98.28(5) . . ?

N3 Si1 C31 111.42(7) . . ?

N3 Si1 C32 115.71(7) . . ?

C31 Si1 C32 103.42(8) . . ?

N3 Si1 C30 112.43(7) . . ?

C31 Si1 C30 108.51(8) . . ?

C32 Si1 C30 104.67(8) . . ?

C1 N1 C6 118.20(12) . . ?

C1 N1 Ga1 118.20(10) . . ?

C6 N1 Ga1 122.76(10) . . ?

N1 C1 C2 123.88(14) . . ?

N1 C1 C4 119.45(13) . . ?

C2 C1 C4 116.67(14) . . ?

N3 Si2 C35 112.83(7) . . ?

N3 Si2 C34 111.46(7) . . ?

C35 Si2 C34 108.73(8) . . ?

N3 Si2 C33 112.79(8) . . ?

C35 Si2 C33 105.91(9) . . ?

C34 Si2 C33 104.64(9) . . ?

C3 N2 C18 120.21(12) . . ?

C3 N2 Ga1 118.70(10) . . ?

C18 N2 Ga1 121.09(9) . . ?

C1 C2 C3 129.16(14) . . ?

Si1 N3 Si2 120.99(7) . . ?

Si1 N3 Ga1 123.39(7) . . ?

Si2 N3 Ga1 115.32(7) . . ?

N2 C3 C2 123.61(14) . . ?

N2 C3 C5 120.62(13) . . ?

C2 C3 C5 115.77(14) . . ?

N5 N4 Ga1 123.82(12) . . ?

N6 N5 N4 175.99(19) . . ?

C11 C6 C7 120.24(13) . . ?

C11 C6 N1 121.23(13) . . ?

C7 C6 N1 118.51(13) . . ?

C8 C7 C6 118.51(15) . . ?

C8 C7 C12 117.71(15) . . ?

C6 C7 C12 123.73(14) . . ?

C9 C8 C7 121.72(16) . . ?

C8 C9 C10 119.12(15) . . ?

C9 C10 C11 121.90(16) . . ?

C10 C11 C6 118.48(15) . . ?

C10 C11 C15 117.75(14) . . ?

C6 C11 C15 123.76(13) . . ?

C7 C12 C13 109.90(16) . . ?

C7 C12 C14 112.13(16) . . ?

C13 C12 C14 109.41(17) . . ?

C11 C15 C17 110.99(14) . . ?

C11 C15 C16 110.97(14) . . ?

C17 C15 C16 110.11(15) . . ?

C19 C18 C23 120.99(13) . . ?

C19 C18 N2 118.36(13) . . ?

C23 C18 N2 120.65(13) . . ?

C20 C19 C18 118.19(14) . . ?

C20 C19 C24 119.08(14) . . ?

C18 C19 C24 122.69(13) . . ?

C21 C20 C19 121.56(15) . . ?

C22 C21 C20 119.69(15) . . ?

C21 C22 C23 121.43(14) . . ?

C22 C23 C18 118.13(14) . . ?

C22 C23 C27 117.37(13) . . ?

C18 C23 C27 124.44(14) . . ?

C19 C24 C26 111.59(14) . . ?

C19 C24 C25 110.64(14) . . ?

C26 C24 C25 111.08(16) . . ?

C23 C27 C29 110.85(15) . . ?

C23 C27 C28 110.19(15) . . ?

C29 C27 C28 109.17(14) . . ?



_diffrn_measured_fraction_theta_max    0.964

_diffrn_reflns_theta_full              31.50

_diffrn_measured_fraction_theta_full   0.964

_refine_diff_density_max    0.897

_refine_diff_density_min   -0.379

_refine_diff_density_rms    0.071