# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu112
_database_code_depnum_ccdc_archive 'CCDC 1405459'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 1------------------------------------------------
#---------------------------------------------------------------------------


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H69 Ga N2 Si3'
_chemical_formula_sum            'C39 H69 Ga N2 Si3'
_chemical_formula_weight         719.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5026(5)
_cell_length_b                   11.3327(7)
_cell_length_c                   19.4036(9)
_cell_angle_alpha                85.025(4)
_cell_angle_beta                 85.154(4)
_cell_angle_gamma                71.124(5)
_cell_volume                     2173.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13484
_cell_measurement_theta_min      4.1275
_cell_measurement_theta_max      69.9680

_exptl_crystal_description       hexagon
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23467
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.131
_diffrn_reflns_theta_max         70.095
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8155
_reflns_number_gt                7542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
One SiMe3 unit and one iPr unit were both treated as disordered
over two sites. See res file below for details of
constraints and restraints.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.9720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8155
_refine_ls_number_parameters     483
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.16715(2) 0.32271(2) 0.24969(2) 0.02077(7) Uani 1 1 d . . . . .
Si1 Si 0.30385(4) 0.38888(4) 0.09125(2) 0.02440(10) Uani 1 1 d . . . . .
Si2 Si 0.36343(6) 0.42946(5) 0.34446(3) 0.03798(13) Uani 1 1 d . . . . .
Si3 Si -0.10088(5) 0.60160(4) 0.23791(3) 0.03349(12) Uani 1 1 d D U . . .
N1 N 0.10695(14) 0.08246(15) 0.32889(7) 0.0326(3) Uani 1 1 d . . . . .
N2 N 0.08731(13) 0.08039(12) 0.22044(7) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.12373(15) 0.14514(15) 0.26727(8) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.0624(2) -0.0174(2) 0.31995(11) 0.0482(6) Uani 1 1 d . . . . .
H2 H 0.0443 -0.0742 0.3553 0.058 Uiso 1 1 calc R U . . .
C3 C 0.04961(19) -0.01859(18) 0.25235(11) 0.0402(5) Uani 1 1 d . . . . .
H3 H 0.0204 -0.0761 0.2303 0.048 Uiso 1 1 calc R U . . .
C4 C 0.14596(18) 0.1024(2) 0.39557(9) 0.0369(4) Uani 1 1 d . . . . .
C5 C 0.27594(19) 0.0329(2) 0.41421(9) 0.0395(4) Uani 1 1 d . . . . .
C6 C 0.3104(2) 0.0503(3) 0.47931(10) 0.0534(6) Uani 1 1 d . . . . .
H6 H 0.3976 0.0047 0.4942 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2204(2) 0.1327(3) 0.52294(11) 0.0630(7) Uani 1 1 d . . . . .
H7 H 0.2469 0.1438 0.5669 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0927(2) 0.1987(3) 0.50307(10) 0.0587(7) Uani 1 1 d . . . . .
H8 H 0.0317 0.2545 0.5337 0.070 Uiso 1 1 calc R U . . .
C9 C 0.05174(19) 0.1847(2) 0.43863(10) 0.0461(5) Uani 1 1 d . U . . .
C10 C 0.47597(19) 0.01017(19) 0.33005(11) 0.0437(5) Uani 1 1 d . . . . .
H10A H 0.4255 0.0857 0.3032 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5408 -0.0470 0.2989 0.066 Uiso 1 1 calc R U . . .
H10C H 0.5243 0.0329 0.3651 0.066 Uiso 1 1 calc R U . . .
C11 C 0.37808(19) -0.05398(19) 0.36577(10) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.3275 -0.0728 0.3290 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4556(3) -0.1779(2) 0.40245(12) 0.0545(6) Uani 1 1 d . . . . .
H12A H 0.5106 -0.1628 0.4369 0.082 Uiso 1 1 calc R U . . .
H12B H 0.5142 -0.2331 0.3684 0.082 Uiso 1 1 calc R U . . .
H12C H 0.3918 -0.2175 0.4256 0.082 Uiso 1 1 calc R U . . .
C13 C -0.0867(9) 0.2419(6) 0.4145(5) 0.0407(13) Uani 0.626(6) 1 d . . P A 1
H13 H -0.0787 0.2572 0.3630 0.049 Uiso 0.626(6) 1 calc R U P A 1
C14 C -0.1498(6) 0.3671(6) 0.4452(3) 0.0656(15) Uani 0.626(6) 1 d . . P A 1
H14A H -0.2349 0.4116 0.4237 0.098 Uiso 0.626(6) 1 calc R U P A 1
H14B H -0.0882 0.4166 0.4366 0.098 Uiso 0.626(6) 1 calc R U P A 1
H14C H -0.1674 0.3546 0.4953 0.098 Uiso 0.626(6) 1 calc R U P A 1
C15 C -0.1776(4) 0.1584(6) 0.4307(3) 0.0713(16) Uani 0.626(6) 1 d . . P A 1
H15A H -0.1375 0.0799 0.4079 0.107 Uiso 0.626(6) 1 calc R U P A 1
H15B H -0.2671 0.2019 0.4137 0.107 Uiso 0.626(6) 1 calc R U P A 1
H15C H -0.1859 0.1405 0.4809 0.107 Uiso 0.626(6) 1 calc R U P A 1
C16 C 0.09745(16) 0.09605(14) 0.14533(8) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.22241(17) 0.03597(15) 0.11117(9) 0.0278(3) Uani 1 1 d . . . . .
C18 C 0.22767(19) 0.04360(17) 0.03908(10) 0.0354(4) Uani 1 1 d . . . . .
H18 H 0.3106 0.0053 0.0141 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1149(2) 0.10569(19) 0.00320(10) 0.0398(4) Uani 1 1 d . . . . .
H19 H 0.1209 0.1095 -0.0460 0.048 Uiso 1 1 calc R U . . .
C20 C -0.00665(19) 0.16226(18) 0.03810(9) 0.0349(4) Uani 1 1 d . . . . .
H20 H -0.0833 0.2047 0.0125 0.042 Uiso 1 1 calc R U . . .
C21 C -0.01915(16) 0.15838(15) 0.11044(9) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.47858(18) -0.03335(17) 0.11557(11) 0.0371(4) Uani 1 1 d . . . . .
H22A H 0.4955 -0.0728 0.0712 0.056 Uiso 1 1 calc R U . . .
H22B H 0.5518 -0.0770 0.1458 0.056 Uiso 1 1 calc R U . . .
H22C H 0.4742 0.0544 0.1074 0.056 Uiso 1 1 calc R U . . .
C23 C 0.34440(17) -0.04075(16) 0.15034(10) 0.0333(4) Uani 1 1 d . . . . .
H23 H 0.3342 -0.0093 0.1977 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3494(2) -0.17802(19) 0.15800(17) 0.0644(8) Uani 1 1 d . . . . .
H24A H 0.2654 -0.1842 0.1816 0.097 Uiso 1 1 calc R U . . .
H24B H 0.4257 -0.2267 0.1853 0.097 Uiso 1 1 calc R U . . .
H24C H 0.3605 -0.2109 0.1120 0.097 Uiso 1 1 calc R U . . .
C25 C -0.23570(18) 0.34161(17) 0.11396(10) 0.0354(4) Uani 1 1 d . . . . .
H25A H -0.1785 0.3954 0.1070 0.053 Uiso 1 1 calc R U . . .
H25B H -0.3152 0.3812 0.1441 0.053 Uiso 1 1 calc R U . . .
H25C H -0.2644 0.3293 0.0691 0.053 Uiso 1 1 calc R U . . .
C26 C -0.15610(16) 0.21514(16) 0.14785(9) 0.0287(3) Uani 1 1 d . . . . .
H26 H -0.1412 0.2279 0.1965 0.034 Uiso 1 1 calc R U . . .
C27 C -0.23863(18) 0.12497(18) 0.15051(11) 0.0382(4) Uani 1 1 d . . . . .
H27A H -0.2529 0.1099 0.1032 0.057 Uiso 1 1 calc R U . . .
H27B H -0.3260 0.1617 0.1753 0.057 Uiso 1 1 calc R U . . .
H27C H -0.1897 0.0457 0.1747 0.057 Uiso 1 1 calc R U . . .
C28 C 0.30569(16) 0.28477(15) 0.17018(8) 0.0220(3) Uani 1 1 d . . . . .
C29 C 0.4339(2) 0.3074(2) 0.02345(9) 0.0412(4) Uani 1 1 d . . . . .
H29A H 0.5229 0.2777 0.0428 0.062 Uiso 1 1 calc R U . . .
H29B H 0.4352 0.3659 -0.0167 0.062 Uiso 1 1 calc R U . . .
H29C H 0.4114 0.2362 0.0090 0.062 Uiso 1 1 calc R U . . .
C30 C 0.13882(19) 0.43245(19) 0.05087(9) 0.0367(4) Uani 1 1 d . . . . .
H30A H 0.1210 0.3566 0.0401 0.055 Uiso 1 1 calc R U . . .
H30B H 0.1416 0.4846 0.0081 0.055 Uiso 1 1 calc R U . . .
H30C H 0.0671 0.4791 0.0832 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3413(2) 0.53343(18) 0.10946(11) 0.0402(4) Uani 1 1 d . . . . .
H31A H 0.2800 0.5744 0.1475 0.060 Uiso 1 1 calc R U . . .
H31B H 0.3288 0.5906 0.0679 0.060 Uiso 1 1 calc R U . . .
H31C H 0.4346 0.5110 0.1226 0.060 Uiso 1 1 calc R U . . .
C32 C 0.23529(18) 0.35116(18) 0.33863(9) 0.0308(4) Uani 1 1 d . . . . .
C33 C 0.5217(2) 0.3597(3) 0.29014(12) 0.0565(6) Uani 1 1 d . . . . .
H33A H 0.5530 0.2688 0.2994 0.085 Uiso 1 1 calc R U . . .
H33B H 0.5913 0.3941 0.3015 0.085 Uiso 1 1 calc R U . . .
H33C H 0.5038 0.3796 0.2410 0.085 Uiso 1 1 calc R U . . .
C34 C 0.2984(4) 0.6010(2) 0.31955(17) 0.0806(10) Uani 1 1 d . . . . .
H34A H 0.2634 0.6138 0.2733 0.121 Uiso 1 1 calc R U . . .
H34B H 0.3718 0.6369 0.3192 0.121 Uiso 1 1 calc R U . . .
H34C H 0.2260 0.6421 0.3532 0.121 Uiso 1 1 calc R U . . .
C35 C 0.4138(3) 0.4110(3) 0.43634(12) 0.0617(7) Uani 1 1 d . . . . .
H35A H 0.3329 0.4379 0.4676 0.093 Uiso 1 1 calc R U . . .
H35B H 0.4714 0.4624 0.4413 0.093 Uiso 1 1 calc R U . . .
H35C H 0.4635 0.3231 0.4480 0.093 Uiso 1 1 calc R U . . .
C36 C -0.02313(16) 0.43047(15) 0.23208(9) 0.0267(3) Uani 1 1 d . . . . .
C37 C -0.1003(7) 0.6478(7) 0.3293(3) 0.0659(17) Uani 0.626(6) 1 d D U P A 1
H37A H -0.1614 0.6146 0.3599 0.099 Uiso 0.626(6) 1 calc R U P A 1
H37B H -0.1304 0.7392 0.3298 0.099 Uiso 0.626(6) 1 calc R U P A 1
H37C H -0.0088 0.6137 0.3454 0.099 Uiso 0.626(6) 1 calc R U P A 1
C38 C -0.0175(5) 0.6971(5) 0.1790(3) 0.0522(12) Uani 0.626(6) 1 d D U P A 1
H38A H 0.0712 0.6876 0.1953 0.078 Uiso 0.626(6) 1 calc R U P A 1
H38B H -0.0732 0.7852 0.1788 0.078 Uiso 0.626(6) 1 calc R U P A 1
H38C H -0.0068 0.6686 0.1320 0.078 Uiso 0.626(6) 1 calc R U P A 1
C39 C -0.2820(5) 0.6515(9) 0.2160(4) 0.0566(18) Uani 0.626(6) 1 d D U P A 1
H39A H -0.2869 0.6419 0.1667 0.085 Uiso 0.626(6) 1 calc R U P A 1
H39B H -0.3256 0.7392 0.2261 0.085 Uiso 0.626(6) 1 calc R U P A 1
H39C H -0.3282 0.5994 0.2439 0.085 Uiso 0.626(6) 1 calc R U P A 1
C13A C -0.0968(16) 0.2763(10) 0.4233(9) 0.0407(13) Uani 0.374(6) 1 d D U P A 2
H13A H -0.1107 0.2661 0.3741 0.049 Uiso 0.374(6) 1 calc R U P A 2
C15A C -0.1930(6) 0.2207(8) 0.4679(4) 0.0541(19) Uani 0.374(6) 1 d D U P A 2
H15D H -0.1994 0.2456 0.5155 0.081 Uiso 0.374(6) 1 calc R U P A 2
H15E H -0.1589 0.1294 0.4677 0.081 Uiso 0.374(6) 1 calc R U P A 2
H15F H -0.2825 0.2516 0.4492 0.081 Uiso 0.374(6) 1 calc R U P A 2
C14A C -0.1316(9) 0.4158(8) 0.4302(5) 0.054(2) Uani 0.374(6) 1 d D U P A 2
H14D H -0.2235 0.4585 0.4161 0.081 Uiso 0.374(6) 1 calc R U P A 2
H14E H -0.0682 0.4475 0.4004 0.081 Uiso 0.374(6) 1 calc R U P A 2
H14F H -0.1256 0.4315 0.4785 0.081 Uiso 0.374(6) 1 calc R U P A 2
C37A C -0.0554(13) 0.6741(12) 0.3106(5) 0.0659(17) Uani 0.374(6) 1 d D . P A 2
H37D H -0.0794 0.6354 0.3548 0.099 Uiso 0.374(6) 1 calc R U P A 2
H37E H -0.1047 0.7638 0.3085 0.099 Uiso 0.374(6) 1 calc R U P A 2
H37F H 0.0417 0.6611 0.3069 0.099 Uiso 0.374(6) 1 calc R U P A 2
C38A C -0.0590(10) 0.6960(9) 0.1593(5) 0.0522(12) Uani 0.374(6) 1 d D . P A 2
H38D H 0.0388 0.6788 0.1537 0.078 Uiso 0.374(6) 1 calc R U P A 2
H38E H -0.1034 0.7852 0.1655 0.078 Uiso 0.374(6) 1 calc R U P A 2
H38F H -0.0907 0.6729 0.1180 0.078 Uiso 0.374(6) 1 calc R U P A 2
C39A C -0.2876(9) 0.6403(18) 0.2420(7) 0.0566(18) Uani 0.374(6) 1 d D . P A 2
H39D H -0.3141 0.6092 0.2018 0.085 Uiso 0.374(6) 1 calc R U P A 2
H39E H -0.3298 0.7311 0.2419 0.085 Uiso 0.374(6) 1 calc R U P A 2
H39F H -0.3172 0.6009 0.2846 0.085 Uiso 0.374(6) 1 calc R U P A 2
H28A H 0.301(2) 0.212(2) 0.1549(11) 0.036(5) Uiso 1 1 d . . . . .
H36A H -0.040(2) 0.4129(19) 0.1875(11) 0.034(5) Uiso 1 1 d . . . . .
H28B H 0.388(2) 0.266(2) 0.1867(12) 0.045(6) Uiso 1 1 d . . . . .
H32A H 0.273(2) 0.274(2) 0.3627(12) 0.050(6) Uiso 1 1 d . . . . .
H36B H -0.080(2) 0.398(2) 0.2633(12) 0.049(6) Uiso 1 1 d . . . . .
H32B H 0.163(3) 0.393(2) 0.3693(14) 0.061(7) Uiso 1 1 d . . . . .


_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 C28 2.0034(15) . ?
Ga1 C32 2.0120(17) . ?
Ga1 C36 2.0164(16) . ?
Ga1 C1 2.1960(16) . ?
Si1 C28 1.8478(16) . ?
Si1 C30 1.8629(18) . ?
Si1 C31 1.8717(19) . ?
Si1 C29 1.8816(19) . ?
Si2 C32 1.8514(19) . ?
Si2 C33 1.870(2) . ?
Si2 C34 1.875(3) . ?
Si2 C35 1.878(2) . ?
Si3 C36 1.8543(17) . ?
Si3 C37A 1.860(8) . ?
Si3 C39A 1.863(8) . ?
Si3 C38 1.863(4) . ?
Si3 C39 1.876(5) . ?
Si3 C38A 1.890(7) . ?
Si3 C37 1.893(5) . ?
N1 C1 1.365(2) . ?
N1 C2 1.386(3) . ?
N1 C4 1.447(2) . ?
N2 C1 1.366(2) . ?
N2 C3 1.387(2) . ?
N2 C16 1.452(2) . ?
C2 C3 1.331(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.395(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.390(3) . ?
C5 C11 1.520(3) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.485(11) . ?
C9 C13A 1.606(18) . ?
C10 C11 1.530(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.525(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.510(7) . ?
C13 C15 1.546(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.392(3) . ?
C17 C23 1.518(2) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.522(2) . ?
C22 C23 1.534(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.530(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.535(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.91(2) . ?
C28 H28B 0.90(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.94(2) . ?
C32 H32B 0.95(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.95(2) . ?
C36 H36B 0.95(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C13A C14A 1.518(8) . ?
C13A C15A 1.528(9) . ?
C13A H13A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?

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
C28 Ga1 C32 114.89(7) . . ?
C28 Ga1 C36 119.43(7) . . ?
C32 Ga1 C36 114.63(7) . . ?
C28 Ga1 C1 101.15(6) . . ?
C32 Ga1 C1 106.27(7) . . ?
C36 Ga1 C1 96.36(6) . . ?
C28 Si1 C30 110.96(8) . . ?
C28 Si1 C31 111.91(8) . . ?
C30 Si1 C31 109.76(9) . . ?
C28 Si1 C29 110.89(8) . . ?
C30 Si1 C29 105.70(9) . . ?
C31 Si1 C29 107.38(9) . . ?
C32 Si2 C33 113.06(9) . . ?
C32 Si2 C34 112.39(12) . . ?
C33 Si2 C34 108.20(15) . . ?
C32 Si2 C35 109.02(11) . . ?
C33 Si2 C35 106.23(11) . . ?
C34 Si2 C35 107.62(13) . . ?
C36 Si3 C37A 117.6(4) . . ?
C36 Si3 C39A 108.7(6) . . ?
C37A Si3 C39A 108.3(7) . . ?
C36 Si3 C38 114.33(18) . . ?
C36 Si3 C39 110.3(3) . . ?
C38 Si3 C39 106.9(3) . . ?
C36 Si3 C38A 113.5(3) . . ?
C37A Si3 C38A 102.6(4) . . ?
C39A Si3 C38A 105.3(5) . . ?
C36 Si3 C37 111.0(2) . . ?
C38 Si3 C37 107.4(2) . . ?
C39 Si3 C37 106.5(3) . . ?
C1 N1 C2 111.71(15) . . ?
C1 N1 C4 126.46(15) . . ?
C2 N1 C4 121.35(14) . . ?
C1 N2 C3 111.82(14) . . ?
C1 N2 C16 128.09(13) . . ?
C3 N2 C16 119.75(14) . . ?
N1 C1 N2 102.80(13) . . ?
N1 C1 Ga1 128.26(12) . . ?
N2 C1 Ga1 128.30(11) . . ?
C3 C2 N1 107.02(15) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.65(17) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 123.67(18) . . ?
C9 C4 N1 119.03(16) . . ?
C5 C4 N1 117.24(18) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C11 120.71(18) . . ?
C4 C5 C11 122.75(17) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.05(19) . . ?
C8 C9 C13 125.4(3) . . ?
C4 C9 C13 117.4(3) . . ?
C8 C9 C13A 113.2(6) . . ?
C4 C9 C13A 129.6(6) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C12 112.68(17) . . ?
C5 C11 C10 110.60(17) . . ?
C12 C11 C10 110.30(17) . . ?
C5 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 108.9(6) . . ?
C9 C13 C15 113.8(5) . . ?
C14 C13 C15 110.9(5) . . ?
C9 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.20(15) . . ?
C21 C16 N2 118.89(14) . . ?
C17 C16 N2 117.57(14) . . ?
C18 C17 C16 116.88(16) . . ?
C18 C17 C23 120.88(16) . . ?
C16 C17 C23 122.14(16) . . ?
C19 C18 C17 121.25(17) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.57(17) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.22(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.86(15) . . ?
C20 C21 C26 120.21(15) . . ?
C16 C21 C26 122.88(15) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 C24 109.55(16) . . ?
C17 C23 C22 113.59(15) . . ?
C24 C23 C22 108.77(15) . . ?
C17 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C25 112.44(14) . . ?
C21 C26 C27 110.06(14) . . ?
C25 C26 C27 109.68(14) . . ?
C21 C26 H26 108.2 . . ?
C25 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 Ga1 124.54(8) . . ?
Si1 C28 H28A 105.2(13) . . ?
Ga1 C28 H28A 104.4(13) . . ?
Si1 C28 H28B 106.9(14) . . ?
Ga1 C28 H28B 108.6(14) . . ?
H28A C28 H28B 105.8(19) . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 Ga1 124.87(10) . . ?
Si2 C32 H32A 102.6(14) . . ?
Ga1 C32 H32A 108.8(15) . . ?
Si2 C32 H32B 104.1(16) . . ?
Ga1 C32 H32B 111.0(16) . . ?
H32A C32 H32B 103(2) . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 Ga1 128.82(9) . . ?
Si3 C36 H36A 106.1(12) . . ?
Ga1 C36 H36A 106.2(12) . . ?
Si3 C36 H36B 102.5(14) . . ?
Ga1 C36 H36B 106.2(14) . . ?
H36A C36 H36B 104.9(18) . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14A C13A C15A 112.3(8) . . ?
C14A C13A C9 119.9(11) . . ?
C15A C13A C9 105.3(9) . . ?
C14A C13A H13A 106.1 . . ?
C15A C13A H13A 106.1 . . ?
C9 C13A H13A 106.1 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si3 C37A H37D 109.5 . . ?
Si3 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
Si3 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Si3 C38A H38D 109.5 . . ?
Si3 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
Si3 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si3 C39A H39D 109.5 . . ?
Si3 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
Si3 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.24(19) . . . . ?
C4 N1 C1 N2 172.33(16) . . . . ?
C2 N1 C1 Ga1 171.61(13) . . . . ?
C4 N1 C1 Ga1 -16.3(2) . . . . ?
C3 N2 C1 N1 -0.04(18) . . . . ?
C16 N2 C1 N1 -173.23(14) . . . . ?
C3 N2 C1 Ga1 -171.41(12) . . . . ?
C16 N2 C1 Ga1 15.4(2) . . . . ?
C1 N1 C2 C3 -0.4(2) . . . . ?
C4 N1 C2 C3 -172.91(17) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
C1 N2 C3 C2 -0.2(2) . . . . ?
C16 N2 C3 C2 173.66(16) . . . . ?
C1 N1 C4 C9 92.9(2) . . . . ?
C2 N1 C4 C9 -95.7(2) . . . . ?
C1 N1 C4 C5 -89.6(2) . . . . ?
C2 N1 C4 C5 81.7(2) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
N1 C4 C5 C6 -178.10(18) . . . . ?
C9 C4 C5 C11 -178.53(18) . . . . ?
N1 C4 C5 C11 4.2(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C11 C5 C6 C7 177.4(2) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C7 C8 C9 C13 174.1(4) . . . . ?
C7 C8 C9 C13A -176.1(4) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
N1 C4 C9 C8 178.49(19) . . . . ?
C5 C4 C9 C13 -173.9(3) . . . . ?
N1 C4 C9 C13 3.4(4) . . . . ?
C5 C4 C9 C13A 175.9(5) . . . . ?
N1 C4 C9 C13A -6.8(5) . . . . ?
C6 C5 C11 C12 45.1(3) . . . . ?
C4 C5 C11 C12 -137.32(19) . . . . ?
C6 C5 C11 C10 -78.9(2) . . . . ?
C4 C5 C11 C10 98.7(2) . . . . ?
C8 C9 C13 C14 33.2(6) . . . . ?
C4 C9 C13 C14 -152.1(4) . . . . ?
C13A C9 C13 C14 -4(2) . . . . ?
C8 C9 C13 C15 -91.1(5) . . . . ?
C4 C9 C13 C15 83.5(5) . . . . ?
C13A C9 C13 C15 -129(3) . . . . ?
C1 N2 C16 C21 -103.29(18) . . . . ?
C3 N2 C16 C21 83.98(19) . . . . ?
C1 N2 C16 C17 83.2(2) . . . . ?
C3 N2 C16 C17 -89.56(18) . . . . ?
C21 C16 C17 C18 1.8(2) . . . . ?
N2 C16 C17 C18 175.04(14) . . . . ?
C21 C16 C17 C23 -174.46(15) . . . . ?
N2 C16 C17 C23 -1.2(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C23 C17 C18 C19 175.37(16) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C16 0.8(3) . . . . ?
C19 C20 C21 C26 -176.51(16) . . . . ?
C17 C16 C21 C20 -1.7(2) . . . . ?
N2 C16 C21 C20 -174.89(15) . . . . ?
C17 C16 C21 C26 175.51(15) . . . . ?
N2 C16 C21 C26 2.3(2) . . . . ?
C18 C17 C23 C24 -83.8(2) . . . . ?
C16 C17 C23 C24 92.3(2) . . . . ?
C18 C17 C23 C22 38.0(2) . . . . ?
C16 C17 C23 C22 -145.89(16) . . . . ?
C20 C21 C26 C25 -42.9(2) . . . . ?
C16 C21 C26 C25 139.96(16) . . . . ?
C20 C21 C26 C27 79.7(2) . . . . ?
C16 C21 C26 C27 -97.45(18) . . . . ?
C30 Si1 C28 Ga1 -53.29(13) . . . . ?
C31 Si1 C28 Ga1 69.68(13) . . . . ?
C29 Si1 C28 Ga1 -170.44(10) . . . . ?
C33 Si2 C32 Ga1 -53.10(16) . . . . ?
C34 Si2 C32 Ga1 69.76(17) . . . . ?
C35 Si2 C32 Ga1 -171.01(12) . . . . ?
C37A Si3 C36 Ga1 -39.8(4) . . . . ?
C39A Si3 C36 Ga1 -163.2(5) . . . . ?
C38 Si3 C36 Ga1 59.7(2) . . . . ?
C39 Si3 C36 Ga1 -179.8(2) . . . . ?
C38A Si3 C36 Ga1 80.0(3) . . . . ?
C37 Si3 C36 Ga1 -62.1(3) . . . . ?
C8 C9 C13A C14A 53.0(11) . . . . ?
C4 C9 C13A C14A -121.9(10) . . . . ?
C13 C9 C13A C14A -160(4) . . . . ?
C8 C9 C13A C15A -74.7(9) . . . . ?
C4 C9 C13A C15A 110.4(8) . . . . ?
C13 C9 C13A C15A 73(2) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-3

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu278d
_database_code_depnum_ccdc_archive 'CCDC 1405460'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 2-------------------------------------------------
#---------------------------------------------------------------------------


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H80 Ga Li N2 Si4'
_chemical_formula_sum            'C43 H80 Ga Li N2 Si4'
_chemical_formula_weight         814.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.519(3)
_cell_length_b                   20.858(2)
_cell_length_c                   11.942(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.73(4)
_cell_angle_gamma                90
_cell_volume                     2539.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    837
_cell_measurement_theta_min      4.1540
_cell_measurement_theta_max      71.4930

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.838
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10178
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         7.305
_diffrn_reflns_theta_max         73.152
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5035
_reflns_number_gt                3752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Data was from a non-single sample. Processed in crysalispro as
being from 2 crystals. Best outcome was with an hklf 4
formatted file (used here).

CH2SiMe3 groups about Ga are disordered over two positions. See
res file below for details of constraints and restraints.

Solutions in lower symmetry space groups (P21, Pm, P-1 and P1)
were also disordered.


 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5035
_refine_ls_number_parameters     317
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.30789(4) 0.2500 0.25336(4) 0.03347(17) Uani 1 2 d S TU P . .
Li1 Li 0.5408(6) 0.2500 0.2529(6) 0.0379(16) Uani 1 2 d S T P . .
N1 N 0.7991(2) 0.30077(15) 0.2530(2) 0.0428(6) Uani 1 1 d . . . . .
C1 C 0.7248(3) 0.2500 0.2526(3) 0.0354(9) Uani 1 2 d S T P . .
C2 C 0.9143(3) 0.2819(2) 0.2537(3) 0.0619(11) Uani 1 1 d . . . . .
H2 H 0.9806 0.3091 0.2542 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7655(3) 0.36662(19) 0.2554(3) 0.0480(8) Uani 1 1 d . . . . .
C4 C 0.7010(3) 0.40042(19) 0.1413(3) 0.0499(8) Uani 1 1 d . . . . .
C5 C 0.6747(4) 0.4640(2) 0.1481(4) 0.0592(9) Uani 1 1 d . . . . .
H5 H 0.6297 0.4879 0.0721 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7121(4) 0.4943(2) 0.2629(4) 0.0710(12) Uani 1 1 d . . . . .
H6 H 0.6928 0.5384 0.2654 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7784(4) 0.4595(2) 0.3750(4) 0.0719(13) Uani 1 1 d . . . . .
H7 H 0.8034 0.4803 0.4538 0.086 Uiso 1 1 calc R U . . .
C8 C 0.8078(4) 0.3964(2) 0.3733(3) 0.0599(11) Uani 1 1 d . . . . .
C9 C 0.5226(4) 0.3701(4) -0.0715(5) 0.119(3) Uani 1 1 d . . . . .
H9A H 0.4750 0.3534 -0.0278 0.178 Uiso 1 1 calc R U . . .
H9B H 0.5023 0.3438 -0.1464 0.178 Uiso 1 1 calc R U . . .
H9C H 0.4959 0.4145 -0.0974 0.178 Uiso 1 1 calc R U . . .
C10 C 0.6661(3) 0.36778(19) 0.0153(3) 0.0502(8) Uani 1 1 d . . . . .
H10 H 0.6910 0.3216 0.0337 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7446(6) 0.3952(3) -0.0447(5) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.7311 0.3691 -0.1180 0.168 Uiso 1 1 calc R U . . .
H11B H 0.8379 0.3951 0.0169 0.168 Uiso 1 1 calc R U . . .
H11C H 0.7160 0.4392 -0.0722 0.168 Uiso 1 1 calc R U . . .
C12 C 0.8287(6) 0.3631(4) 0.5851(4) 0.111(2) Uani 1 1 d . . . . .
H12A H 0.8781 0.3356 0.6588 0.166 Uiso 1 1 calc R U . . .
H12B H 0.7378 0.3480 0.5398 0.166 Uiso 1 1 calc R U . . .
H12C H 0.8301 0.4073 0.6132 0.166 Uiso 1 1 calc R U . . .
C13 C 0.8917(4) 0.3602(3) 0.4965(3) 0.0738(14) Uani 1 1 d . . . . .
H13 H 0.8990 0.3144 0.4761 0.089 Uiso 1 1 calc R U . . .
C14 C 1.0292(5) 0.3900(4) 0.5607(5) 0.117(2) Uani 1 1 d . . . . .
H14A H 1.0233 0.4345 0.5839 0.175 Uiso 1 1 calc R U . . .
H14B H 1.0670 0.3890 0.5022 0.175 Uiso 1 1 calc R U . . .
H14C H 1.0852 0.3655 0.6370 0.175 Uiso 1 1 calc R U . . .
Si1 Si 0.47861(15) 0.28774(9) 0.55563(13) 0.0416(4) Uani 0.5 1 d D . P A 1
C15 C 0.4884(4) 0.2500 0.4092(4) 0.0615(16) Uani 1 2 d DS T P A 1
H15A H 0.5213 0.2055 0.4293 0.074 Uiso 0.5 1 calc R U P A 1
H15B H 0.5507 0.2749 0.3909 0.074 Uiso 0.5 1 calc R U P A 1
C16 C 0.6259(5) 0.2500 0.6990(4) 0.0644(16) Uani 1 2 d DS T P A 1
H16A H 0.6276 0.2037 0.6857 0.097 Uiso 0.5 1 calc R U P A 1
H16B H 0.6173 0.2578 0.7758 0.097 Uiso 0.5 1 calc R U P A 1
H16C H 0.7074 0.2694 0.7084 0.097 Uiso 0.5 1 calc R U P A 1
C17 C 0.4777(8) 0.3778(4) 0.5647(6) 0.0549(18) Uani 0.5 1 d D . P A 1
H17A H 0.4002 0.3946 0.4912 0.082 Uiso 0.5 1 calc R U P A 1
H17B H 0.5571 0.3949 0.5650 0.082 Uiso 0.5 1 calc R U P A 1
H17C H 0.4753 0.3907 0.6424 0.082 Uiso 0.5 1 calc R U P A 1
C18 C 0.3313(5) 0.2500 0.5678(4) 0.0641(16) Uani 1 2 d DS T P A 1
H18A H 0.3320 0.2034 0.5571 0.096 Uiso 0.5 1 calc R U P A 1
H18B H 0.2494 0.2678 0.5014 0.096 Uiso 0.5 1 calc R U P A 1
H18C H 0.3381 0.2597 0.6509 0.096 Uiso 0.5 1 calc R U P A 1
Si2 Si 0.18288(14) 0.29370(9) -0.04897(13) 0.0387(4) Uani 0.5 1 d D U P A 1
C19 C 0.3348(4) 0.2500 0.0952(4) 0.085(2) Uani 1 2 d DS TU P A 1
H19A H 0.4173 0.2727 0.1136 0.102 Uiso 0.5 1 calc R U P A 1
H19B H 0.3421 0.2053 0.0713 0.102 Uiso 0.5 1 calc R U P A 1
C20 C 0.0264(4) 0.2500 -0.0596(4) 0.0690(17) Uani 1 2 d DS TU P A 1
H20A H -0.0069 0.2197 -0.1304 0.103 Uiso 0.5 1 calc R U P A 1
H20B H -0.0415 0.2818 -0.0731 0.103 Uiso 0.5 1 calc R U P A 1
H20C H 0.0497 0.2268 0.0194 0.103 Uiso 0.5 1 calc R U P A 1
C21 C 0.1947(6) 0.2500 -0.1911(4) 0.083(2) Uani 1 2 d DS TU P A 1
H21A H 0.2188 0.2050 -0.1691 0.124 Uiso 0.5 1 calc R U P A 1
H21B H 0.2615 0.2711 -0.2072 0.124 Uiso 0.5 1 calc R U P A 1
H21C H 0.1096 0.2523 -0.2673 0.124 Uiso 1 2 calc R U P A 1
C22 C 0.1673(8) 0.3823(4) -0.0576(7) 0.0585(19) Uani 0.5 1 d D U P A 1
H22A H 0.0860 0.3944 -0.1324 0.088 Uiso 0.5 1 calc R U P A 1
H22B H 0.2423 0.4009 -0.0636 0.088 Uiso 0.5 1 calc R U P A 1
H22C H 0.1654 0.3984 0.0186 0.088 Uiso 0.5 1 calc R U P A 1
Si3 Si 0.23137(17) 0.09657(9) 0.16807(16) 0.0442(4) Uani 0.5 1 d D . P A 3
C23 C 0.1979(7) 0.1735(4) 0.2256(5) 0.0357(11) Uani 0.5 1 d D . P A 3
H23A H 0.1980 0.1642 0.3069 0.043 Uiso 0.5 1 calc R U P A 3
H23B H 0.1072 0.1860 0.1651 0.043 Uiso 0.5 1 calc R U P A 3
C24 C 0.4088(9) 0.0791(8) 0.2274(9) 0.055(3) Uani 0.5 1 d D . P A 3
H24A H 0.4466 0.1104 0.1924 0.083 Uiso 0.5 1 calc R U P A 3
H24B H 0.4191 0.0358 0.2011 0.083 Uiso 0.5 1 calc R U P A 3
H24C H 0.4542 0.0817 0.3199 0.083 Uiso 0.5 1 calc R U P A 3
C25 C 0.1631(15) 0.0291(6) 0.2235(11) 0.072(4) Uani 0.5 1 d D . P A 3
H25A H 0.2072 0.0280 0.3162 0.108 Uiso 0.5 1 calc R U P A 3
H25B H 0.1776 -0.0116 0.1909 0.108 Uiso 0.5 1 calc R U P A 3
H25C H 0.0688 0.0357 0.1923 0.108 Uiso 0.5 1 calc R U P A 3
C26 C 0.1562(9) 0.0940(4) -0.0095(7) 0.061(2) Uani 0.5 1 d D . P A 3
H26A H 0.2105 0.1188 -0.0371 0.091 Uiso 0.5 1 calc R U P A 3
H26B H 0.0678 0.1125 -0.0464 0.091 Uiso 0.5 1 calc R U P A 3
H26C H 0.1509 0.0494 -0.0374 0.091 Uiso 0.5 1 calc R U P A 3
Si4 Si 0.31064(17) 0.09109(10) 0.33293(16) 0.0466(4) Uani 0.5 1 d D . P A 2
C23A C 0.2234(7) 0.1683(4) 0.2808(6) 0.0357(11) Uani 0.5 1 d D . P A 2
H23C H 0.1925 0.1796 0.3430 0.043 Uiso 0.5 1 calc R U P A 2
H23D H 0.1439 0.1598 0.1998 0.043 Uiso 0.5 1 calc R U P A 2
C24A C 0.4328(11) 0.0779(8) 0.2738(10) 0.057(3) Uani 0.5 1 d D . P A 2
H24D H 0.3871 0.0740 0.1814 0.086 Uiso 0.5 1 calc R U P A 2
H24E H 0.4820 0.0384 0.3108 0.086 Uiso 0.5 1 calc R U P A 2
H24F H 0.4936 0.1143 0.2982 0.086 Uiso 0.5 1 calc R U P A 2
C25A C 0.1919(13) 0.0230(6) 0.2749(10) 0.065(3) Uani 0.5 1 d D . P A 2
H25D H 0.1306 0.0265 0.3104 0.098 Uiso 0.5 1 calc R U P A 2
H25E H 0.2397 -0.0177 0.3016 0.098 Uiso 0.5 1 calc R U P A 2
H25F H 0.1429 0.0244 0.1824 0.098 Uiso 0.5 1 calc R U P A 2
C27 C 0.4054(9) 0.0864(5) 0.5105(7) 0.072(2) Uani 0.5 1 d D . P A 2
H27A H 0.4574 0.0469 0.5350 0.108 Uiso 0.5 1 calc R U P A 2
H27B H 0.3441 0.0863 0.5462 0.108 Uiso 0.5 1 calc R U P A 2
H27C H 0.4639 0.1235 0.5427 0.108 Uiso 0.5 1 calc R U P A 2


_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 C23 1.967(8) . ?
Ga1 C23 1.967(8) 4_565 ?
Ga1 C15 2.046(4) . ?
Ga1 C19 2.051(4) . ?
Ga1 C23A 2.062(8) 4_565 ?
Ga1 C23A 2.062(8) . ?
Ga1 Li1 2.685(6) . ?
Li1 C1 2.122(7) . ?
N1 C1 1.360(3) . ?
N1 C2 1.380(4) . ?
N1 C3 1.431(5) . ?
C1 N1 1.360(3) 4_565 ?
C2 C2 1.331(9) 4_565 ?
C2 H2 0.9500 . ?
C3 C4 1.402(5) . ?
C3 C8 1.403(4) . ?
C4 C5 1.371(5) . ?
C4 C10 1.525(4) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.531(6) . ?
C9 C10 1.488(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.504(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.537(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Si1 Si1 1.574(4) 4_565 ?
Si1 C17 1.881(8) . ?
Si1 C16 1.930(4) . ?
Si1 C18 1.936(4) . ?
Si1 C15 1.968(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si2 Si2 1.823(4) 4_565 ?
Si2 C22 1.854(9) . ?
Si2 C20 1.971(4) . ?
Si2 C21 1.987(4) . ?
Si2 C19 2.013(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si3 C23 1.855(7) . ?
Si3 C24 1.862(9) . ?
Si3 C25 1.876(9) . ?
Si3 C26 1.882(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Si4 C23A 1.847(7) . ?
Si4 C24A 1.866(9) . ?
Si4 C25A 1.868(10) . ?
Si4 C27 1.882(7) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C23 Ga1 C23 108.4(4) . 4_565 ?
C15 Ga1 C19 108.22(17) . . ?
C23A Ga1 C23A 111.4(4) 4_565 . ?
C23 Ga1 Li1 124.42(19) . . ?
C23 Ga1 Li1 124.42(19) 4_565 . ?
C15 Ga1 Li1 53.74(17) . . ?
C19 Ga1 Li1 54.49(18) . . ?
C23A Ga1 Li1 123.10(18) 4_565 . ?
C23A Ga1 Li1 123.10(18) . . ?
C1 Li1 Ga1 180.0(3) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 C3 124.9(2) . . ?
C2 N1 C3 122.8(3) . . ?
N1 C1 N1 102.2(3) 4_565 . ?
N1 C1 Li1 128.88(17) 4_565 . ?
N1 C1 Li1 128.87(17) . . ?
C2 C2 N1 106.6(2) 4_565 . ?
C2 C2 H2 126.7 4_565 . ?
N1 C2 H2 126.7 . . ?
C4 C3 C8 122.2(4) . . ?
C4 C3 N1 119.3(3) . . ?
C8 C3 N1 118.4(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C10 121.8(3) . . ?
C3 C4 C10 120.8(3) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 118.1(4) . . ?
C7 C8 C13 120.8(4) . . ?
C3 C8 C13 121.0(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C11 112.1(4) . . ?
C9 C10 C4 111.7(3) . . ?
C11 C10 C4 111.1(3) . . ?
C9 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C4 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 C14 108.9(4) . . ?
C8 C13 C12 110.7(4) . . ?
C14 C13 C12 110.4(4) . . ?
C8 C13 H13 108.9 . . ?
C14 C13 H13 108.9 . . ?
C12 C13 H13 108.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 Si1 C17 176.6(2) 4_565 . ?
Si1 Si1 C16 65.93(8) 4_565 . ?
C17 Si1 C16 112.5(2) . . ?
Si1 Si1 C18 66.01(8) 4_565 . ?
C17 Si1 C18 111.9(3) . . ?
C16 Si1 C18 101.9(2) . . ?
Si1 Si1 C15 66.42(7) 4_565 . ?
C17 Si1 C15 117.0(2) . . ?
C16 Si1 C15 103.61(17) . . ?
C18 Si1 C15 108.55(17) . . ?
Si1 C15 Ga1 110.76(19) . . ?
Si1 C15 H15A 109.5 . . ?
Ga1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Ga1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 Si2 C22 175.1(2) 4_565 . ?
Si2 Si2 C20 62.45(8) 4_565 . ?
C22 Si2 C20 113.3(3) . . ?
Si2 Si2 C21 62.69(8) 4_565 . ?
C22 Si2 C21 116.9(3) . . ?
C20 Si2 C21 99.04(19) . . ?
Si2 Si2 C19 63.08(7) 4_565 . ?
C22 Si2 C19 121.4(2) . . ?
C20 Si2 C19 104.52(17) . . ?
C21 Si2 C19 98.36(18) . . ?
Si2 C19 Ga1 110.1(2) . . ?
Si2 C19 H19A 109.6 . . ?
Ga1 C19 H19A 109.6 . . ?
Si2 C19 H19B 109.6 . . ?
Ga1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 Si3 C24 114.1(5) . . ?
C23 Si3 C25 108.9(5) . . ?
C24 Si3 C25 106.5(7) . . ?
C23 Si3 C26 112.1(3) . . ?
C24 Si3 C26 105.8(4) . . ?
C25 Si3 C26 109.1(5) . . ?
Si3 C23 Ga1 122.4(3) . . ?
Si3 C23 H23A 106.7 . . ?
Ga1 C23 H23A 106.7 . . ?
Si3 C23 H23B 106.7 . . ?
Ga1 C23 H23B 106.7 . . ?
H23A C23 H23B 106.6 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23A Si4 C24A 112.9(5) . . ?
C23A Si4 C25A 110.4(5) . . ?
C24A Si4 C25A 107.4(7) . . ?
C23A Si4 C27 111.4(4) . . ?
C24A Si4 C27 105.9(4) . . ?
C25A Si4 C27 108.6(5) . . ?
Si4 C23A Ga1 123.4(4) . . ?
Si4 C23A H23C 106.5 . . ?
Ga1 C23A H23C 106.5 . . ?
Si4 C23A H23D 106.5 . . ?
Ga1 C23A H23D 106.5 . . ?
H23C C23A H23D 106.5 . . ?
Si4 C24A H24D 109.5 . . ?
Si4 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
Si4 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si4 C25A H25D 109.5 . . ?
Si4 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
Si4 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N1 0.0(4) . . . 4_565 ?
C3 N1 C1 N1 -178.63(18) . . . 4_565 ?
C2 N1 C1 Li1 179.4(3) . . . . ?
C3 N1 C1 Li1 0.8(5) . . . . ?
C1 N1 C2 C2 0.0(3) . . . 4_565 ?
C3 N1 C2 C2 178.7(2) . . . 4_565 ?
C1 N1 C3 C4 -94.9(4) . . . . ?
C2 N1 C3 C4 86.7(4) . . . . ?
C1 N1 C3 C8 90.1(4) . . . . ?
C2 N1 C3 C8 -88.3(4) . . . . ?
C8 C3 C4 C5 -2.9(5) . . . . ?
N1 C3 C4 C5 -177.7(3) . . . . ?
C8 C3 C4 C10 175.0(3) . . . . ?
N1 C3 C4 C10 0.2(4) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C10 C4 C5 C6 -176.8(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C3 -2.2(5) . . . . ?
C6 C7 C8 C13 174.2(4) . . . . ?
C4 C3 C8 C7 3.5(5) . . . . ?
N1 C3 C8 C7 178.4(3) . . . . ?
C4 C3 C8 C13 -172.9(3) . . . . ?
N1 C3 C8 C13 1.9(5) . . . . ?
C5 C4 C10 C9 -60.5(5) . . . . ?
C3 C4 C10 C9 121.6(5) . . . . ?
C5 C4 C10 C11 65.4(5) . . . . ?
C3 C4 C10 C11 -112.5(4) . . . . ?
C7 C8 C13 C14 -63.8(6) . . . . ?
C3 C8 C13 C14 112.5(5) . . . . ?
C7 C8 C13 C12 57.8(5) . . . . ?
C3 C8 C13 C12 -125.9(4) . . . . ?
C24 Si3 C23 Ga1 35.0(6) . . . . ?
C25 Si3 C23 Ga1 154.0(5) . . . . ?
C26 Si3 C23 Ga1 -85.2(5) . . . . ?
C24A Si4 C23A Ga1 -32.6(6) . . . . ?
C25A Si4 C23A Ga1 -152.8(5) . . . . ?
C27 Si4 C23A Ga1 86.4(5) . . . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-3

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ligar3
_database_code_depnum_ccdc_archive 'CCDC 1405461'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 3-------------------------------------------------
#---------------------------------------------------------------------------


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H84 Ga Li N2 O2 Si3'
_chemical_formula_sum            'C47 H84 Ga Li N2 O2 Si3'
_chemical_formula_weight         870.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.5267(5)
_cell_length_b                   18.7832(8)
_cell_length_c                   24.6800(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.988(4)
_cell_angle_gamma                90
_cell_volume                     5342.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12547
_cell_measurement_theta_min      3.2003
_cell_measurement_theta_max      29.6180

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33505
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         29.684
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13836
_reflns_number_gt                9993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Both THF ligands were desrcibed as disordered. See res file
below for details of restraints and constraints used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+4.7119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13836
_refine_ls_number_parameters     554
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.81429(2) 0.28351(2) 0.09068(2) 0.01997(7) Uani 1 1 d . . . . .
Li1 Li 0.6994(4) 0.2012(3) -0.15231(18) 0.0373(11) Uani 1 1 d . . . . .
Si1 Si 0.67714(6) 0.40926(4) 0.15713(3) 0.03047(17) Uani 1 1 d . . . . .
Si2 Si 1.10514(5) 0.31340(4) 0.07916(3) 0.02427(14) Uani 1 1 d . . . . .
Si3 Si 0.69090(7) 0.14645(4) 0.16013(3) 0.03380(17) Uani 1 1 d . . . . .
O1 O 0.66946(17) 0.11940(11) -0.19594(8) 0.0445(5) Uani 1 1 d . U . . .
O2 O 0.6363(5) 0.2784(3) -0.19334(19) 0.0510(13) Uani 0.790(7) 1 d D U P A 1
O2A O 0.604(2) 0.2636(13) -0.1915(8) 0.0510(13) Uani 0.210(7) 1 d D . P A 2
N1 N 0.85428(15) 0.16135(10) -0.05257(7) 0.0169(4) Uani 1 1 d . . . . .
N2 N 0.75166(14) 0.25056(10) -0.03211(7) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.77476(17) 0.20656(11) -0.07467(9) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.87813(18) 0.17776(12) 0.00150(9) 0.0182(4) Uani 1 1 d . . . . .
H2 H 0.938(2) 0.1511(13) 0.0221(9) 0.022 Uiso 1 1 d . U . . .
C3 C 0.81435(17) 0.23480(12) 0.01624(8) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.90847(19) 0.10509(12) -0.08231(9) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.8714(2) 0.03537(13) -0.07435(9) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.7732(2) 0.01685(13) -0.03676(10) 0.0275(5) Uani 1 1 d . . . . .
H6 H 0.7535 0.0607 -0.0158 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6650(2) -0.00493(18) -0.06989(13) 0.0447(7) Uani 1 1 d . . . . .
H7A H 0.6813 -0.0486 -0.0901 0.067 Uiso 1 1 calc R U . . .
H7B H 0.6443 0.0332 -0.0954 0.067 Uiso 1 1 calc R U . . .
H7C H 0.6004 -0.0133 -0.0454 0.067 Uiso 1 1 calc R U . . .
C8 C 0.8069(3) -0.04109(15) 0.00375(11) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.8238 -0.0853 -0.0157 0.056 Uiso 1 1 calc R U . . .
H8B H 0.7427 -0.0492 0.0285 0.056 Uiso 1 1 calc R U . . .
H8C H 0.8759 -0.0261 0.0245 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9260(2) -0.01840(14) -0.10348(10) 0.0296(5) Uani 1 1 d . . . . .
H9 H 0.9025 -0.0665 -0.0988 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0135(2) -0.00258(15) -0.13891(10) 0.0332(6) Uani 1 1 d . . . . .
H10 H 1.0498 -0.0397 -0.1585 0.040 Uiso 1 1 calc R U . . .
C11 C 1.0487(2) 0.06682(15) -0.14603(10) 0.0307(6) Uani 1 1 d . . . . .
H11 H 1.1087 0.0769 -0.1708 0.037 Uiso 1 1 calc R U . . .
C12 C 0.99786(19) 0.12253(13) -0.11768(9) 0.0232(5) Uani 1 1 d . . . . .
C13 C 1.0383(2) 0.19832(14) -0.12611(10) 0.0314(6) Uani 1 1 d . . . . .
H13 H 1.0007 0.2288 -0.0982 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0000(3) 0.22567(17) -0.18181(12) 0.0475(8) Uani 1 1 d . . . . .
H14A H 1.0307 0.1944 -0.2099 0.071 Uiso 1 1 calc R U . . .
H14B H 1.0297 0.2740 -0.1870 0.071 Uiso 1 1 calc R U . . .
H14C H 0.9151 0.2262 -0.1843 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1695(2) 0.20516(18) -0.11837(13) 0.0465(8) Uani 1 1 d . . . . .
H16A H 1.1924 0.1863 -0.0827 0.070 Uiso 1 1 calc R U . . .
H16B H 1.1917 0.2554 -0.1207 0.070 Uiso 1 1 calc R U . . .
H16C H 1.2085 0.1781 -0.1467 0.070 Uiso 1 1 calc R U . . .
C17 C 0.66667(19) 0.30626(12) -0.03702(9) 0.0206(5) Uani 1 1 d . . . . .
C18 C 0.7029(2) 0.37486(13) -0.05069(10) 0.0261(5) Uani 1 1 d . . . . .
C19 C 0.8283(2) 0.39186(14) -0.06144(12) 0.0358(6) Uani 1 1 d . . . . .
H19 H 0.8761 0.3503 -0.0491 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8474(3) 0.4016(2) -0.12174(14) 0.0616(10) Uani 1 1 d . . . . .
H20A H 0.8240 0.3582 -0.1411 0.092 Uiso 1 1 calc R U . . .
H20B H 0.9296 0.4111 -0.1280 0.092 Uiso 1 1 calc R U . . .
H20C H 0.8007 0.4418 -0.1350 0.092 Uiso 1 1 calc R U . . .
C21 C 0.8710(3) 0.45713(17) -0.03054(14) 0.0542(9) Uani 1 1 d . . . . .
H21A H 0.8257 0.4988 -0.0420 0.081 Uiso 1 1 calc R U . . .
H21B H 0.9531 0.4652 -0.0382 0.081 Uiso 1 1 calc R U . . .
H21C H 0.8617 0.4494 0.0084 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6183(2) 0.42764(14) -0.05421(11) 0.0366(6) Uani 1 1 d . . . . .
H22 H 0.6404 0.4747 -0.0635 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5039(2) 0.41335(16) -0.04454(12) 0.0405(7) Uani 1 1 d . . . . .
H23 H 0.4479 0.4504 -0.0470 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4702(2) 0.34529(16) -0.03131(12) 0.0398(7) Uani 1 1 d . . . . .
H24 H 0.3907 0.3358 -0.0249 0.048 Uiso 1 1 calc R U . . .
C25 C 0.55097(19) 0.28984(14) -0.02719(10) 0.0277(5) Uani 1 1 d . . . . .
C26 C 0.5145(2) 0.21493(15) -0.01295(13) 0.0393(7) Uani 1 1 d . . . . .
H26 H 0.5830 0.1906 0.0042 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4796(3) 0.17242(19) -0.06358(16) 0.0635(11) Uani 1 1 d . . . . .
H27A H 0.4530 0.1250 -0.0529 0.095 Uiso 1 1 calc R U . . .
H27B H 0.5467 0.1678 -0.0872 0.095 Uiso 1 1 calc R U . . .
H27C H 0.4168 0.1973 -0.0831 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4162(2) 0.21264(18) 0.02729(13) 0.0483(8) Uani 1 1 d . . . . .
H28A H 0.4342 0.2445 0.0577 0.073 Uiso 1 1 calc R U . . .
H28B H 0.4071 0.1639 0.0408 0.073 Uiso 1 1 calc R U . . .
H28C H 0.3439 0.2280 0.0093 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6767(2) 0.34852(14) 0.09819(10) 0.0278(5) Uani 1 1 d . . . . .
H29A H 0.6702 0.3778 0.0649 0.033 Uiso 1 1 calc R U . . .
H29B H 0.6061 0.3186 0.0998 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7532(3) 0.49385(16) 0.13999(12) 0.0450(7) Uani 1 1 d . . . . .
H30A H 0.8350 0.4838 0.1331 0.067 Uiso 1 1 calc R U . . .
H30B H 0.7474 0.5272 0.1703 0.067 Uiso 1 1 calc R U . . .
H30C H 0.7170 0.5149 0.1075 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5249(2) 0.4302(2) 0.17844(13) 0.0517(9) Uani 1 1 d . . . . .
H31A H 0.4850 0.4571 0.1496 0.078 Uiso 1 1 calc R U . . .
H31B H 0.5275 0.4587 0.2117 0.078 Uiso 1 1 calc R U . . .
H31C H 0.4830 0.3857 0.1851 0.078 Uiso 1 1 calc R U . . .
C32 C 0.7517(2) 0.37190(16) 0.21933(10) 0.0361(6) Uani 1 1 d . . . . .
H32A H 0.7118 0.3284 0.2306 0.054 Uiso 1 1 calc R U . . .
H32B H 0.7495 0.4071 0.2486 0.054 Uiso 1 1 calc R U . . .
H32C H 0.8326 0.3608 0.2111 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9621(2) 0.34151(14) 0.10295(10) 0.0287(5) Uani 1 1 d . . . . .
H33A H 0.9471 0.3891 0.0870 0.034 Uiso 1 1 calc R U . . .
H33B H 0.9703 0.3486 0.1426 0.034 Uiso 1 1 calc R U . . .
C34 C 1.2276(2) 0.36407(16) 0.11295(12) 0.0395(7) Uani 1 1 d . . . . .
H34A H 1.2120 0.4153 0.1105 0.059 Uiso 1 1 calc R U . . .
H34B H 1.3004 0.3533 0.0947 0.059 Uiso 1 1 calc R U . . .
H34C H 1.2341 0.3500 0.1511 0.059 Uiso 1 1 calc R U . . .
C35 C 1.1330(2) 0.21737(14) 0.09524(11) 0.0329(6) Uani 1 1 d . . . . .
H35A H 1.1098 0.2074 0.1325 0.049 Uiso 1 1 calc R U . . .
H35B H 1.2159 0.2071 0.0915 0.049 Uiso 1 1 calc R U . . .
H35C H 1.0880 0.1873 0.0701 0.049 Uiso 1 1 calc R U . . .
C36 C 1.1152(2) 0.32663(16) 0.00440(11) 0.0358(6) Uani 1 1 d . . . . .
H36A H 1.0541 0.2991 -0.0141 0.054 Uiso 1 1 calc R U . . .
H36B H 1.1913 0.3105 -0.0078 0.054 Uiso 1 1 calc R U . . .
H36C H 1.1056 0.3773 -0.0042 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8169(2) 0.20335(13) 0.14593(9) 0.0270(5) Uani 1 1 d . . . . .
H37A H 0.8804 0.1710 0.1354 0.032 Uiso 1 1 calc R U . . .
H37B H 0.8410 0.2250 0.1809 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5547(3) 0.19684(19) 0.17400(13) 0.0499(8) Uani 1 1 d . . . . .
H38A H 0.5691 0.2308 0.2035 0.075 Uiso 1 1 calc R U . . .
H38B H 0.4937 0.1635 0.1844 0.075 Uiso 1 1 calc R U . . .
H38C H 0.5300 0.2227 0.1413 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7183(3) 0.0908(2) 0.22249(14) 0.0611(10) Uani 1 1 d . . . . .
H39A H 0.7889 0.0626 0.2179 0.092 Uiso 1 1 calc R U . . .
H39B H 0.6523 0.0589 0.2280 0.092 Uiso 1 1 calc R U . . .
H39C H 0.7280 0.1221 0.2541 0.092 Uiso 1 1 calc R U . . .
C40 C 0.6608(3) 0.08321(17) 0.10304(13) 0.0454(7) Uani 1 1 d . . . . .
H40A H 0.6423 0.1102 0.0700 0.068 Uiso 1 1 calc R U . . .
H40B H 0.5949 0.0528 0.1121 0.068 Uiso 1 1 calc R U . . .
H40C H 0.7294 0.0536 0.0971 0.068 Uiso 1 1 calc R U . . .
C41 C 0.754(2) 0.0754(12) -0.2167(13) 0.045(2) Uani 0.533(15) 1 d D U P B 1
H41A H 0.8069 0.0585 -0.1873 0.054 Uiso 0.533(15) 1 calc R U P B 1
H41B H 0.8009 0.1015 -0.2436 0.054 Uiso 0.533(15) 1 calc R U P B 1
C42 C 0.6926(12) 0.0133(8) -0.2433(7) 0.059(3) Uani 0.533(15) 1 d D U P B 1
H42A H 0.7341 -0.0036 -0.2756 0.071 Uiso 0.533(15) 1 calc R U P B 1
H42B H 0.6828 -0.0267 -0.2177 0.071 Uiso 0.533(15) 1 calc R U P B 1
C43 C 0.5779(14) 0.0468(10) -0.2585(8) 0.055(2) Uani 0.533(15) 1 d D U P B 1
H43A H 0.5171 0.0100 -0.2634 0.065 Uiso 0.533(15) 1 calc R U P B 1
H43B H 0.5840 0.0744 -0.2925 0.065 Uiso 0.533(15) 1 calc R U P B 1
C44 C 0.5506(11) 0.0952(7) -0.2114(5) 0.050(2) Uani 0.533(15) 1 d D U P B 1
H44A H 0.5003 0.1354 -0.2227 0.060 Uiso 0.533(15) 1 calc R U P B 1
H44B H 0.5135 0.0688 -0.1815 0.060 Uiso 0.533(15) 1 calc R U P B 1
C45 C 0.6756(6) 0.3021(3) -0.2456(2) 0.0736(18) Uani 0.790(7) 1 d D U P A 1
H45A H 0.6773 0.2619 -0.2715 0.088 Uiso 0.790(7) 1 calc R U P A 1
H45B H 0.7546 0.3226 -0.2423 0.088 Uiso 0.790(7) 1 calc R U P A 1
C46 C 0.5897(6) 0.3584(4) -0.2647(2) 0.0823(18) Uani 0.790(7) 1 d D U P A 1
H46A H 0.6284 0.3964 -0.2855 0.099 Uiso 0.790(7) 1 calc R U P A 1
H46B H 0.5266 0.3373 -0.2872 0.099 Uiso 0.790(7) 1 calc R U P A 1
C47 C 0.5457(5) 0.3854(3) -0.2122(2) 0.0751(17) Uani 0.790(7) 1 d D U P A 1
H47A H 0.4701 0.4099 -0.2170 0.090 Uiso 0.790(7) 1 calc R U P A 1
H47B H 0.6018 0.4184 -0.1946 0.090 Uiso 0.790(7) 1 calc R U P A 1
C48 C 0.5334(8) 0.3179(4) -0.1800(3) 0.0659(15) Uani 0.790(7) 1 d D U P A 1
H48A H 0.5308 0.3279 -0.1407 0.079 Uiso 0.790(7) 1 calc R U P A 1
H48B H 0.4624 0.2916 -0.1911 0.079 Uiso 0.790(7) 1 calc R U P A 1
C41A C 0.740(2) 0.0601(14) -0.2162(15) 0.045(2) Uani 0.467(15) 1 d D . P B 2
H41C H 0.7927 0.0414 -0.1873 0.054 Uiso 0.467(15) 1 calc R U P B 2
H41D H 0.7876 0.0754 -0.2472 0.054 Uiso 0.467(15) 1 calc R U P B 2
C42A C 0.6519(13) 0.0047(9) -0.2335(8) 0.059(3) Uani 0.467(15) 1 d D . P B 2
H42C H 0.6844 -0.0278 -0.2609 0.071 Uiso 0.467(15) 1 calc R U P B 2
H42D H 0.6264 -0.0236 -0.2021 0.071 Uiso 0.467(15) 1 calc R U P B 2
C43A C 0.5528(17) 0.0471(10) -0.2571(10) 0.055(2) Uani 0.467(15) 1 d D . P B 2
H43C H 0.4775 0.0238 -0.2502 0.065 Uiso 0.467(15) 1 calc R U P B 2
H43D H 0.5613 0.0536 -0.2967 0.065 Uiso 0.467(15) 1 calc R U P B 2
C44A C 0.5622(13) 0.1175(8) -0.2276(6) 0.050(2) Uani 0.467(15) 1 d D . P B 2
H44C H 0.5612 0.1571 -0.2541 0.060 Uiso 0.467(15) 1 calc R U P B 2
H44D H 0.4953 0.1235 -0.2034 0.060 Uiso 0.467(15) 1 calc R U P B 2
C45A C 0.622(2) 0.2772(13) -0.2481(8) 0.0736(18) Uani 0.210(7) 1 d D . P A 2
H45C H 0.5684 0.2492 -0.2714 0.088 Uiso 0.210(7) 1 calc R U P A 2
H45D H 0.7032 0.2676 -0.2586 0.088 Uiso 0.210(7) 1 calc R U P A 2
C46A C 0.594(2) 0.3571(13) -0.2496(11) 0.0823(18) Uani 0.210(7) 1 d D . P A 2
H46C H 0.6534 0.3860 -0.2306 0.099 Uiso 0.210(7) 1 calc R U P A 2
H46D H 0.5820 0.3749 -0.2870 0.099 Uiso 0.210(7) 1 calc R U P A 2
C47A C 0.4800(19) 0.3541(11) -0.2185(8) 0.0751(17) Uani 0.210(7) 1 d D . P A 2
H47C H 0.4458 0.4016 -0.2118 0.090 Uiso 0.210(7) 1 calc R U P A 2
H47D H 0.4217 0.3215 -0.2348 0.090 Uiso 0.210(7) 1 calc R U P A 2
C48A C 0.543(4) 0.3229(18) -0.1693(10) 0.0659(15) Uani 0.210(7) 1 d D . P A 2
H48C H 0.5976 0.3580 -0.1529 0.079 Uiso 0.210(7) 1 calc R U P A 2
H48D H 0.4878 0.3072 -0.1416 0.079 Uiso 0.210(7) 1 calc R U P A 2


_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 C29 2.013(2) . ?
Ga1 C37 2.031(2) . ?
Ga1 C33 2.040(2) . ?
Ga1 C3 2.052(2) . ?
Li1 O2A 1.86(2) . ?
Li1 O1 1.904(5) . ?
Li1 O2 1.905(7) . ?
Li1 C1 2.093(5) . ?
Si1 C29 1.849(2) . ?
Si1 C30 1.867(3) . ?
Si1 C32 1.882(3) . ?
Si1 C31 1.882(3) . ?
Si2 C33 1.838(2) . ?
Si2 C36 1.867(3) . ?
Si2 C35 1.873(3) . ?
Si2 C34 1.885(3) . ?
Si3 C37 1.842(3) . ?
Si3 C38 1.870(3) . ?
Si3 C40 1.871(3) . ?
Si3 C39 1.882(3) . ?
O1 C41 1.39(3) . ?
O1 C44A 1.451(14) . ?
O1 C41A 1.47(3) . ?
O1 C44 1.487(12) . ?
O2 C48 1.442(6) . ?
O2 C45 1.445(5) . ?
O2A C48A 1.433(10) . ?
O2A C45A 1.436(10) . ?
N1 C1 1.357(3) . ?
N1 C2 1.392(3) . ?
N1 C4 1.436(3) . ?
N2 C1 1.366(3) . ?
N2 C3 1.416(3) . ?
N2 C17 1.437(3) . ?
C2 C3 1.353(3) . ?
C2 H2 0.99(2) . ?
C4 C5 1.393(3) . ?
C4 C12 1.401(3) . ?
C5 C9 1.396(3) . ?
C5 C6 1.517(3) . ?
C6 C8 1.524(3) . ?
C6 C7 1.534(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.513(4) . ?
C13 C14 1.525(4) . ?
C13 C16 1.527(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C25 1.394(3) . ?
C17 C18 1.397(3) . ?
C18 C22 1.392(3) . ?
C18 C19 1.509(4) . ?
C19 C20 1.519(4) . ?
C19 C21 1.521(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.512(4) . ?
C26 C28 1.520(4) . ?
C26 C27 1.531(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.510(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.513(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.517(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.490(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.504(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C41A C42A 1.513(9) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.502(9) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.513(9) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.537(10) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.529(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.522(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Ga1 C37 112.99(10) . . ?
C29 Ga1 C33 108.63(10) . . ?
C37 Ga1 C33 107.06(10) . . ?
C29 Ga1 C3 111.43(9) . . ?
C37 Ga1 C3 105.68(9) . . ?
C33 Ga1 C3 110.96(9) . . ?
O2A Li1 O1 96.6(8) . . ?
O1 Li1 O2 104.4(3) . . ?
O2A Li1 C1 132.5(8) . . ?
O1 Li1 C1 128.7(3) . . ?
O2 Li1 C1 126.8(3) . . ?
C29 Si1 C30 109.99(13) . . ?
C29 Si1 C32 114.00(12) . . ?
C30 Si1 C32 107.02(13) . . ?
C29 Si1 C31 111.04(13) . . ?
C30 Si1 C31 109.21(16) . . ?
C32 Si1 C31 105.35(14) . . ?
C33 Si2 C36 110.43(12) . . ?
C33 Si2 C35 111.14(12) . . ?
C36 Si2 C35 108.91(13) . . ?
C33 Si2 C34 112.51(12) . . ?
C36 Si2 C34 108.12(13) . . ?
C35 Si2 C34 105.54(12) . . ?
C37 Si3 C38 114.11(14) . . ?
C37 Si3 C40 111.22(13) . . ?
C38 Si3 C40 108.29(15) . . ?
C37 Si3 C39 110.84(14) . . ?
C38 Si3 C39 105.12(16) . . ?
C40 Si3 C39 106.85(17) . . ?
C44A O1 C41A 105.8(12) . . ?
C41 O1 C44 112.1(9) . . ?
C41 O1 Li1 124.6(7) . . ?
C44A O1 Li1 117.9(6) . . ?
C41A O1 Li1 134.8(9) . . ?
C44 O1 Li1 123.3(5) . . ?
C48 O2 C45 108.4(5) . . ?
C48 O2 Li1 125.3(4) . . ?
C45 O2 Li1 125.9(4) . . ?
C48A O2A C45A 108(2) . . ?
C48A O2A Li1 125.4(15) . . ?
C45A O2A Li1 121.6(18) . . ?
C1 N1 C2 111.56(17) . . ?
C1 N1 C4 123.49(17) . . ?
C2 N1 C4 124.93(17) . . ?
C1 N2 C3 114.72(17) . . ?
C1 N2 C17 121.15(17) . . ?
C3 N2 C17 124.10(18) . . ?
N1 C1 N2 102.05(17) . . ?
N1 C1 Li1 127.2(2) . . ?
N2 C1 Li1 130.5(2) . . ?
C3 C2 N1 109.50(18) . . ?
C3 C2 H2 130.0(14) . . ?
N1 C2 H2 120.4(14) . . ?
C2 C3 N2 102.16(18) . . ?
C2 C3 Ga1 127.04(16) . . ?
N2 C3 Ga1 130.80(15) . . ?
C5 C4 C12 122.6(2) . . ?
C5 C4 N1 118.9(2) . . ?
C12 C4 N1 118.5(2) . . ?
C4 C5 C9 117.8(2) . . ?
C4 C5 C6 122.4(2) . . ?
C9 C5 C6 119.8(2) . . ?
C5 C6 C8 112.3(2) . . ?
C5 C6 C7 110.1(2) . . ?
C8 C6 C7 110.8(2) . . ?
C5 C6 H6 107.8 . . ?
C8 C6 H6 107.8 . . ?
C7 C6 H6 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C5 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C5 C9 H9 119.6 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C4 117.2(2) . . ?
C11 C12 C13 120.3(2) . . ?
C4 C12 C13 122.5(2) . . ?
C12 C13 C14 110.8(2) . . ?
C12 C13 C16 111.6(2) . . ?
C14 C13 C16 110.8(2) . . ?
C12 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C16 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C17 C18 122.4(2) . . ?
C25 C17 N2 118.5(2) . . ?
C18 C17 N2 119.1(2) . . ?
C22 C18 C17 117.4(2) . . ?
C22 C18 C19 120.7(2) . . ?
C17 C18 C19 121.9(2) . . ?
C18 C19 C20 110.7(2) . . ?
C18 C19 C21 112.6(3) . . ?
C20 C19 C21 110.1(3) . . ?
C18 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C22 H22 119.2 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C17 C25 C24 117.4(2) . . ?
C17 C25 C26 121.2(2) . . ?
C24 C25 C26 121.5(2) . . ?
C25 C26 C28 113.1(2) . . ?
C25 C26 C27 111.5(3) . . ?
C28 C26 C27 109.3(2) . . ?
C25 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 Ga1 117.10(12) . . ?
Si1 C29 H29A 108.0 . . ?
Ga1 C29 H29A 108.0 . . ?
Si1 C29 H29B 108.0 . . ?
Ga1 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 Ga1 123.42(13) . . ?
Si2 C33 H33A 106.5 . . ?
Ga1 C33 H33A 106.5 . . ?
Si2 C33 H33B 106.5 . . ?
Ga1 C33 H33B 106.5 . . ?
H33A C33 H33B 106.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 Ga1 123.72(13) . . ?
Si3 C37 H37A 106.4 . . ?
Ga1 C37 H37A 106.4 . . ?
Si3 C37 H37B 106.4 . . ?
Ga1 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 106.9(15) . . ?
O1 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O1 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C43 C42 C41 101.0(14) . . ?
C43 C42 H42A 111.6 . . ?
C41 C42 H42A 111.6 . . ?
C43 C42 H42B 111.6 . . ?
C41 C42 H42B 111.6 . . ?
H42A C42 H42B 109.4 . . ?
C42 C43 C44 104.6(11) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
O1 C44 C43 100.2(10) . . ?
O1 C44 H44A 111.7 . . ?
C43 C44 H44A 111.7 . . ?
O1 C44 H44B 111.7 . . ?
C43 C44 H44B 111.7 . . ?
H44A C44 H44B 109.5 . . ?
O2 C45 C46 106.3(5) . . ?
O2 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O2 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C47 C46 C45 101.3(4) . . ?
C47 C46 H46A 111.5 . . ?
C45 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C45 C46 H46B 111.5 . . ?
H46A C46 H46B 109.3 . . ?
C46 C47 C48 102.0(5) . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
C48 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
O2 C48 C47 103.2(7) . . ?
O2 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
O2 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
O1 C41A C42A 103.9(18) . . ?
O1 C41A H41C 111.0 . . ?
C42A C41A H41C 111.0 . . ?
O1 C41A H41D 111.0 . . ?
C42A C41A H41D 111.0 . . ?
H41C C41A H41D 109.0 . . ?
C43A C42A C41A 104.5(17) . . ?
C43A C42A H42C 110.9 . . ?
C41A C42A H42C 110.9 . . ?
C43A C42A H42D 110.9 . . ?
C41A C42A H42D 110.9 . . ?
H42C C42A H42D 108.9 . . ?
C42A C43A C44A 103.2(13) . . ?
C42A C43A H43C 111.1 . . ?
C44A C43A H43C 111.1 . . ?
C42A C43A H43D 111.1 . . ?
C44A C43A H43D 111.1 . . ?
H43C C43A H43D 109.1 . . ?
O1 C44A C43A 109.5(12) . . ?
O1 C44A H44C 109.8 . . ?
C43A C44A H44C 109.8 . . ?
O1 C44A H44D 109.8 . . ?
C43A C44A H44D 109.8 . . ?
H44C C44A H44D 108.2 . . ?
O2A C45A C46A 99.3(19) . . ?
O2A C45A H45C 111.9 . . ?
C46A C45A H45C 111.9 . . ?
O2A C45A H45D 111.9 . . ?
C46A C45A H45D 111.9 . . ?
H45C C45A H45D 109.6 . . ?
C47A C46A C45A 97.9(19) . . ?
C47A C46A H46C 112.2 . . ?
C45A C46A H46C 112.2 . . ?
C47A C46A H46D 112.2 . . ?
C45A C46A H46D 112.2 . . ?
H46C C46A H46D 109.8 . . ?
C48A C47A C46A 91(2) . . ?
C48A C47A H47C 113.5 . . ?
C46A C47A H47C 113.5 . . ?
C48A C47A H47D 113.5 . . ?
C46A C47A H47D 113.5 . . ?
H47C C47A H47D 110.8 . . ?
O2A C48A C47A 103.0(19) . . ?
O2A C48A H48C 111.2 . . ?
C47A C48A H48C 111.2 . . ?
O2A C48A H48D 111.2 . . ?
C47A C48A H48D 111.2 . . ?
H48C C48A H48D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Li1 O2A C48A 149(3) . . . . ?
O2 Li1 O2A C48A -86(5) . . . . ?
C1 Li1 O2A C48A -15(3) . . . . ?
O1 Li1 O2A C45A -59(2) . . . . ?
O2 Li1 O2A C45A 66(3) . . . . ?
C1 Li1 O2A C45A 137.6(17) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?
C4 N1 C1 N2 -178.47(19) . . . . ?
C2 N1 C1 Li1 -175.1(2) . . . . ?
C4 N1 C1 Li1 6.5(3) . . . . ?
C3 N2 C1 N1 0.2(2) . . . . ?
C17 N2 C1 N1 -177.64(18) . . . . ?
C3 N2 C1 Li1 175.0(2) . . . . ?
C17 N2 C1 Li1 -2.8(4) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C4 N1 C2 C3 178.3(2) . . . . ?
N1 C2 C3 N2 0.2(2) . . . . ?
N1 C2 C3 Ga1 -179.39(15) . . . . ?
C1 N2 C3 C2 -0.3(2) . . . . ?
C17 N2 C3 C2 177.5(2) . . . . ?
C1 N2 C3 Ga1 179.33(16) . . . . ?
C17 N2 C3 Ga1 -2.9(3) . . . . ?
C1 N1 C4 C5 -103.6(2) . . . . ?
C2 N1 C4 C5 78.1(3) . . . . ?
C1 N1 C4 C12 77.3(3) . . . . ?
C2 N1 C4 C12 -101.0(3) . . . . ?
C12 C4 C5 C9 -0.5(3) . . . . ?
N1 C4 C5 C9 -179.59(19) . . . . ?
C12 C4 C5 C6 -178.9(2) . . . . ?
N1 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 C8 -128.4(2) . . . . ?
C9 C5 C6 C8 53.3(3) . . . . ?
C4 C5 C6 C7 107.6(3) . . . . ?
C9 C5 C6 C7 -70.7(3) . . . . ?
C4 C5 C9 C10 0.0(3) . . . . ?
C6 C5 C9 C10 178.4(2) . . . . ?
C5 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C4 -0.9(3) . . . . ?
C10 C11 C12 C13 179.8(2) . . . . ?
C5 C4 C12 C11 1.0(3) . . . . ?
N1 C4 C12 C11 -179.93(19) . . . . ?
C5 C4 C12 C13 -179.8(2) . . . . ?
N1 C4 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 71.1(3) . . . . ?
C4 C12 C13 C14 -108.1(3) . . . . ?
C11 C12 C13 C16 -52.9(3) . . . . ?
C4 C12 C13 C16 127.9(2) . . . . ?
C1 N2 C17 C25 86.4(3) . . . . ?
C3 N2 C17 C25 -91.2(3) . . . . ?
C1 N2 C17 C18 -94.5(3) . . . . ?
C3 N2 C17 C18 87.9(3) . . . . ?
C25 C17 C18 C22 0.1(3) . . . . ?
N2 C17 C18 C22 -179.0(2) . . . . ?
C25 C17 C18 C19 -179.8(2) . . . . ?
N2 C17 C18 C19 1.1(3) . . . . ?
C22 C18 C19 C20 -74.5(3) . . . . ?
C17 C18 C19 C20 105.3(3) . . . . ?
C22 C18 C19 C21 49.1(3) . . . . ?
C17 C18 C19 C21 -131.0(3) . . . . ?
C17 C18 C22 C23 0.2(4) . . . . ?
C19 C18 C22 C23 -179.9(3) . . . . ?
C18 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C18 C17 C25 C24 -0.2(4) . . . . ?
N2 C17 C25 C24 178.9(2) . . . . ?
C18 C17 C25 C26 179.5(2) . . . . ?
N2 C17 C25 C26 -1.4(3) . . . . ?
C23 C24 C25 C17 0.0(4) . . . . ?
C23 C24 C25 C26 -179.7(3) . . . . ?
C17 C25 C26 C28 144.8(2) . . . . ?
C24 C25 C26 C28 -35.6(4) . . . . ?
C17 C25 C26 C27 -91.6(3) . . . . ?
C24 C25 C26 C27 88.1(3) . . . . ?
C30 Si1 C29 Ga1 87.69(17) . . . . ?
C32 Si1 C29 Ga1 -32.5(2) . . . . ?
C31 Si1 C29 Ga1 -151.31(16) . . . . ?
C36 Si2 C33 Ga1 75.05(19) . . . . ?
C35 Si2 C33 Ga1 -45.93(19) . . . . ?
C34 Si2 C33 Ga1 -164.04(15) . . . . ?
C38 Si3 C37 Ga1 -50.6(2) . . . . ?
C40 Si3 C37 Ga1 72.26(19) . . . . ?
C39 Si3 C37 Ga1 -169.02(17) . . . . ?
C44A O1 C41 C42 -31(2) . . . . ?
C41A O1 C41 C42 28(10) . . . . ?
C44 O1 C41 C42 -6(2) . . . . ?
Li1 O1 C41 C42 173.9(10) . . . . ?
O1 C41 C42 C43 27(2) . . . . ?
C41 C42 C43 C44 -38.6(18) . . . . ?
C41 O1 C44 C43 -18.1(18) . . . . ?
C44A O1 C44 C43 78(3) . . . . ?
C41A O1 C44 C43 -25.2(19) . . . . ?
Li1 O1 C44 C43 162.2(9) . . . . ?
C42 C43 C44 O1 34.8(14) . . . . ?
C48 O2 C45 C46 -0.9(7) . . . . ?
Li1 O2 C45 C46 173.1(5) . . . . ?
O2 C45 C46 C47 26.4(7) . . . . ?
C45 C46 C47 C48 -40.9(8) . . . . ?
C45 O2 C48 C47 -25.0(6) . . . . ?
Li1 O2 C48 C47 161.0(4) . . . . ?
C46 C47 C48 O2 41.3(7) . . . . ?
C41 O1 C41A C42A -156(14) . . . . ?
C44A O1 C41A C42A -31(2) . . . . ?
C44 O1 C41A C42A -8(2) . . . . ?
Li1 O1 C41A C42A 163.4(9) . . . . ?
O1 C41A C42A C43A 37(2) . . . . ?
C41A C42A C43A C44A -28(2) . . . . ?
C41 O1 C44A C43A 25.7(19) . . . . ?
C41A O1 C44A C43A 14(2) . . . . ?
C44 O1 C44A C43A -68(3) . . . . ?
Li1 O1 C44A C43A -177.5(12) . . . . ?
C42A C43A C44A O1 8.6(19) . . . . ?
C48A O2A C45A C46A 14(3) . . . . ?
Li1 O2A C45A C46A -142.4(19) . . . . ?
O2A C45A C46A C47A -48(2) . . . . ?
C45A C46A C47A C48A 60(2) . . . . ?
C45A O2A C48A C47A 25(4) . . . . ?
Li1 O2A C48A C47A -179.5(19) . . . . ?
C46A C47A C48A O2A -52(3) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-3

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu165ark
_database_code_depnum_ccdc_archive 'CCDC 1405462'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 4.THF--------------------------------------------
#---------------------------------------------------------------------------


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H77 Ga N2 O Si3'
_chemical_formula_sum            'C43 H77 Ga N2 O Si3'
_chemical_formula_weight         792.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3181(5)
_cell_length_b                   13.8704(7)
_cell_length_c                   17.8645(6)
_cell_angle_alpha                69.483(4)
_cell_angle_beta                 71.891(3)
_cell_angle_gamma                67.251(4)
_cell_volume                     2371.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11694
_cell_measurement_theta_min      4.3223
_cell_measurement_theta_max      73.0577

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26816
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.326
_diffrn_reflns_theta_max         73.209
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9334
_reflns_number_gt                8334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.1525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9334
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.39974(2) 0.58830(2) 0.23571(2) 0.01890(7) Uani 1 1 d . . . . .
Si1 Si 0.29247(5) 0.47136(4) 0.14661(3) 0.02522(11) Uani 1 1 d . . . . .
Si2 Si 0.36651(5) 0.41386(4) 0.41908(3) 0.02522(11) Uani 1 1 d . . . . .
Si3 Si 0.67523(5) 0.65942(4) 0.13807(3) 0.02489(11) Uani 1 1 d . . . . .
O1 O 0.95662(15) 0.12131(12) 0.24087(9) 0.0390(3) Uani 1 1 d . . . . .
N1 N 0.26441(13) 0.84502(11) 0.35115(8) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.20686(13) 0.81959(11) 0.25737(8) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.17989(16) 0.88858(14) 0.30168(10) 0.0199(3) Uani 1 1 d . . . . .
H1 H 0.1126 0.9563 0.2984 0.024 Uiso 1 1 calc R U . . .
C2 C 0.31295(16) 0.72673(13) 0.27775(9) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.34652(16) 0.74596(13) 0.33693(10) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.4158 0.6986 0.3644 0.023 Uiso 1 1 calc R U . . .
C6 C 0.27550(16) 0.89024(14) 0.40982(10) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.35117(17) 0.96019(15) 0.38123(11) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.37113(19) 0.99447(16) 0.43968(13) 0.0326(4) Uani 1 1 d . . . . .
H8 H 0.4213 1.0424 0.4230 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3189(2) 0.95962(17) 0.52149(13) 0.0357(5) Uani 1 1 d . . . . .
H9 H 0.3357 0.9825 0.5604 0.043 Uiso 1 1 calc R U . . .
C10 C 0.24267(19) 0.89205(16) 0.54764(11) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.2063 0.8702 0.6041 0.038 Uiso 1 1 calc R U . . .
C11 C 0.21853(17) 0.85544(15) 0.49183(11) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.40516(18) 1.00069(16) 0.29094(12) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.4034 0.9511 0.2622 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3169(2) 1.11364(17) 0.25687(14) 0.0410(5) Uani 1 1 d . . . . .
H13A H 0.2278 1.1115 0.2662 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3499 1.1381 0.1981 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3161 1.1639 0.2843 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5469(2) 0.9996(2) 0.27359(16) 0.0514(6) Uani 1 1 d . . . . .
H14A H 0.5506 1.0512 0.2981 0.077 Uiso 1 1 calc R U . . .
H14B H 0.5793 1.0203 0.2145 0.077 Uiso 1 1 calc R U . . .
H14C H 0.6013 0.9267 0.2971 0.077 Uiso 1 1 calc R U . . .
C15 C 0.13393(18) 0.78167(15) 0.52176(11) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.1301 0.7628 0.4736 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1915(2) 0.67630(18) 0.58291(13) 0.0401(5) Uani 1 1 d . . . . .
H16A H 0.2770 0.6359 0.5561 0.060 Uiso 1 1 calc R U . . .
H16B H 0.1325 0.6323 0.6029 0.060 Uiso 1 1 calc R U . . .
H16C H 0.2019 0.6932 0.6289 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0064(2) 0.84033(19) 0.56008(13) 0.0391(5) Uani 1 1 d . . . . .
H17A H -0.0047 0.8608 0.6069 0.059 Uiso 1 1 calc R U . . .
H17B H -0.0599 0.7920 0.5783 0.059 Uiso 1 1 calc R U . . .
H17C H -0.0439 0.9055 0.5194 0.059 Uiso 1 1 calc R U . . .
C18 C 0.12520(15) 0.83549(13) 0.20256(10) 0.0182(3) Uani 1 1 d . . . . .
C19 C 0.16786(17) 0.87279(14) 0.11844(10) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.08706(18) 0.88480(15) 0.06848(11) 0.0276(4) Uani 1 1 d . . . . .
H20 H 0.1125 0.9098 0.0110 0.033 Uiso 1 1 calc R U . . .
C21 C -0.02962(19) 0.86088(16) 0.10129(11) 0.0305(4) Uani 1 1 d . . . . .
H21 H -0.0836 0.8704 0.0662 0.037 Uiso 1 1 calc R U . . .
C22 C -0.06802(17) 0.82327(15) 0.18460(11) 0.0265(4) Uani 1 1 d . . . . .
H22 H -0.1483 0.8071 0.2062 0.032 Uiso 1 1 calc R U . . .
C23 C 0.00965(16) 0.80865(13) 0.23752(10) 0.0206(3) Uani 1 1 d . . . . .
C24 C 0.29462(18) 0.90070(15) 0.08363(10) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.3579 0.8495 0.1194 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3571(2) 0.88805(18) -0.00312(11) 0.0359(5) Uani 1 1 d . . . . .
H25A H 0.3629 0.8166 -0.0051 0.054 Uiso 1 1 calc R U . . .
H25B H 0.4450 0.8949 -0.0187 0.054 Uiso 1 1 calc R U . . .
H25C H 0.3033 0.9445 -0.0411 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2729(2) 1.01546(17) 0.08636(12) 0.0353(4) Uani 1 1 d . . . . .
H26A H 0.2133 1.0679 0.0503 0.053 Uiso 1 1 calc R U . . .
H26B H 0.3568 1.0301 0.0682 0.053 Uiso 1 1 calc R U . . .
H26C H 0.2345 1.0219 0.1424 0.053 Uiso 1 1 calc R U . . .
C27 C -0.03032(17) 0.76329(15) 0.32882(10) 0.0263(4) Uani 1 1 d . . . . .
H27 H 0.0504 0.7312 0.3522 0.032 Uiso 1 1 calc R U . . .
C28 C -0.0908(2) 0.67343(18) 0.34923(13) 0.0383(5) Uani 1 1 d . . . . .
H28A H -0.1757 0.7045 0.3330 0.057 Uiso 1 1 calc R U . . .
H28B H -0.1028 0.6393 0.4081 0.057 Uiso 1 1 calc R U . . .
H28C H -0.0325 0.6190 0.3197 0.057 Uiso 1 1 calc R U . . .
C29 C -0.12509(19) 0.85278(18) 0.37005(12) 0.0361(5) Uani 1 1 d . . . . .
H29A H -0.0843 0.9086 0.3587 0.054 Uiso 1 1 calc R U . . .
H29B H -0.1457 0.8216 0.4291 0.054 Uiso 1 1 calc R U . . .
H29C H -0.2058 0.8853 0.3487 0.054 Uiso 1 1 calc R U . . .
C30 C 0.25540(17) 0.55685(15) 0.21521(11) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.2090 0.5227 0.2689 0.030 Uiso 1 1 calc R U . . .
H30B H 0.1926 0.6274 0.1936 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4491(2) 0.35610(16) 0.15608(14) 0.0369(5) Uani 1 1 d . . . . .
H31A H 0.5221 0.3850 0.1415 0.055 Uiso 1 1 calc R U . . .
H31B H 0.4639 0.3125 0.1192 0.055 Uiso 1 1 calc R U . . .
H31C H 0.4429 0.3107 0.2124 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3059(3) 0.5565(2) 0.03884(12) 0.0447(5) Uani 1 1 d . . . . .
H32A H 0.2228 0.6144 0.0325 0.067 Uiso 1 1 calc R U . . .
H32B H 0.3262 0.5114 0.0021 0.067 Uiso 1 1 calc R U . . .
H32C H 0.3759 0.5885 0.0254 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1576(2) 0.41121(19) 0.17023(15) 0.0426(5) Uani 1 1 d . . . . .
H33A H 0.1471 0.3682 0.2272 0.064 Uiso 1 1 calc R U . . .
H33B H 0.1798 0.3646 0.1342 0.064 Uiso 1 1 calc R U . . .
H33C H 0.0756 0.4695 0.1615 0.064 Uiso 1 1 calc R U . . .
C34 C 0.47661(17) 0.47581(14) 0.33114(10) 0.0247(4) Uani 1 1 d . . . . .
H34A H 0.5472 0.4166 0.3099 0.030 Uiso 1 1 calc R U . . .
H34B H 0.5181 0.5097 0.3519 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4366(2) 0.35321(19) 0.51429(12) 0.0390(5) Uani 1 1 d . . . . .
H35A H 0.5171 0.2932 0.5061 0.059 Uiso 1 1 calc R U . . .
H35B H 0.3729 0.3261 0.5603 0.059 Uiso 1 1 calc R U . . .
H35C H 0.4562 0.4087 0.5261 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3398(3) 0.30201(19) 0.39835(15) 0.0478(6) Uani 1 1 d . . . . .
H36A H 0.2918 0.3319 0.3539 0.072 Uiso 1 1 calc R U . . .
H36B H 0.2890 0.2655 0.4476 0.072 Uiso 1 1 calc R U . . .
H36C H 0.4245 0.2498 0.3826 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2043(2) 0.51659(17) 0.44423(12) 0.0373(5) Uani 1 1 d . . . . .
H37A H 0.2181 0.5779 0.4517 0.056 Uiso 1 1 calc R U . . .
H37B H 0.1522 0.4833 0.4947 0.056 Uiso 1 1 calc R U . . .
H37C H 0.1577 0.5422 0.3995 0.056 Uiso 1 1 calc R U . . .
C38 C 0.54328(17) 0.61286(15) 0.13669(10) 0.0236(3) Uani 1 1 d . . . . .
H38A H 0.5864 0.5438 0.1208 0.028 Uiso 1 1 calc R U . . .
H38B H 0.4996 0.6660 0.0918 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7558(2) 0.57606(18) 0.22716(14) 0.0409(5) Uani 1 1 d . . . . .
H39A H 0.6935 0.5880 0.2778 0.061 Uiso 1 1 calc R U . . .
H39B H 0.8318 0.5973 0.2217 0.061 Uiso 1 1 calc R U . . .
H39C H 0.7843 0.4992 0.2287 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8076(2) 0.6527(2) 0.04325(14) 0.0469(6) Uani 1 1 d . . . . .
H40A H 0.8434 0.5784 0.0377 0.070 Uiso 1 1 calc R U . . .
H40B H 0.8775 0.6746 0.0473 0.070 Uiso 1 1 calc R U . . .
H40C H 0.7708 0.7016 -0.0046 0.070 Uiso 1 1 calc R U . . .
C41 C 0.61371(19) 0.80427(16) 0.14245(13) 0.0331(4) Uani 1 1 d . . . . .
H41A H 0.5745 0.8507 0.0950 0.050 Uiso 1 1 calc R U . . .
H41B H 0.6868 0.8259 0.1420 0.050 Uiso 1 1 calc R U . . .
H41C H 0.5477 0.8118 0.1926 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8654(3) 0.1113(2) 0.20548(17) 0.0512(6) Uani 1 1 d . . . . .
H42A H 0.7827 0.1102 0.2458 0.061 Uiso 1 1 calc R U . . .
H42B H 0.9022 0.0433 0.1881 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8410(3) 0.2066(2) 0.13379(17) 0.0560(7) Uani 1 1 d . . . . .
H43A H 0.7505 0.2289 0.1258 0.067 Uiso 1 1 calc R U . . .
H43B H 0.9033 0.1910 0.0833 0.067 Uiso 1 1 calc R U . . .
C44 C 0.8626(3) 0.29175(19) 0.15736(17) 0.0544(6) Uani 1 1 d . . . . .
H44A H 0.8870 0.3478 0.1087 0.065 Uiso 1 1 calc R U . . .
H44B H 0.7838 0.3269 0.1937 0.065 Uiso 1 1 calc R U . . .
C45 C 0.9737(2) 0.22630(17) 0.20122(13) 0.0384(5) Uani 1 1 d . . . . .
H45A H 1.0586 0.2200 0.1621 0.046 Uiso 1 1 calc R U . . .
H45B H 0.9713 0.2608 0.2419 0.046 Uiso 1 1 calc R U . . .


_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 C30 2.0071(17) . ?
Ga1 C38 2.0257(16) . ?
Ga1 C34 2.0262(17) . ?
Ga1 C2 2.0759(16) . ?
Si1 C30 1.8434(17) . ?
Si1 C32 1.868(2) . ?
Si1 C31 1.879(2) . ?
Si1 C33 1.882(2) . ?
Si2 C34 1.8504(18) . ?
Si2 C36 1.863(2) . ?
Si2 C37 1.875(2) . ?
Si2 C35 1.884(2) . ?
Si3 C38 1.8515(17) . ?
Si3 C39 1.870(2) . ?
Si3 C41 1.877(2) . ?
Si3 C40 1.883(2) . ?
O1 C42 1.436(3) . ?
O1 C45 1.439(2) . ?
N1 C1 1.329(2) . ?
N1 C3 1.388(2) . ?
N1 C6 1.453(2) . ?
N2 C1 1.338(2) . ?
N2 C2 1.407(2) . ?
N2 C18 1.4543(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(2) . ?
C3 H3 0.9500 . ?
C6 C11 1.397(2) . ?
C6 C7 1.400(3) . ?
C7 C8 1.395(2) . ?
C7 C12 1.519(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.518(3) . ?
C12 C13 1.524(3) . ?
C12 C14 1.531(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(3) . ?
C15 C17 1.539(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.395(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.517(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.517(2) . ?
C24 C26 1.530(3) . ?
C24 C25 1.532(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(3) . ?
C27 C29 1.534(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.488(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.506(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.500(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Ga1 C38 114.78(7) . . ?
C30 Ga1 C34 112.42(7) . . ?
C38 Ga1 C34 110.63(7) . . ?
C30 Ga1 C2 106.54(7) . . ?
C38 Ga1 C2 109.08(7) . . ?
C34 Ga1 C2 102.53(7) . . ?
C30 Si1 C32 109.13(10) . . ?
C30 Si1 C31 112.46(9) . . ?
C32 Si1 C31 108.82(11) . . ?
C30 Si1 C33 110.51(9) . . ?
C32 Si1 C33 108.34(11) . . ?
C31 Si1 C33 107.48(10) . . ?
C34 Si2 C36 110.88(10) . . ?
C34 Si2 C37 111.50(9) . . ?
C36 Si2 C37 109.16(12) . . ?
C34 Si2 C35 111.93(9) . . ?
C36 Si2 C35 106.70(11) . . ?
C37 Si2 C35 106.44(10) . . ?
C38 Si3 C39 112.23(9) . . ?
C38 Si3 C41 112.18(9) . . ?
C39 Si3 C41 107.35(10) . . ?
C38 Si3 C40 111.83(9) . . ?
C39 Si3 C40 106.99(12) . . ?
C41 Si3 C40 105.86(10) . . ?
C42 O1 C45 108.16(16) . . ?
C1 N1 C3 108.25(13) . . ?
C1 N1 C6 127.99(14) . . ?
C3 N1 C6 123.75(13) . . ?
C1 N2 C2 111.46(13) . . ?
C1 N2 C18 122.71(14) . . ?
C2 N2 C18 125.47(13) . . ?
N1 C1 N2 107.51(14) . . ?
N1 C1 H1 126.2 . . ?
N2 C1 H1 126.2 . . ?
C3 C2 N2 102.85(14) . . ?
C3 C2 Ga1 125.95(12) . . ?
N2 C2 Ga1 131.17(11) . . ?
C2 C3 N1 109.94(14) . . ?
C2 C3 H3 125.0 . . ?
N1 C3 H3 125.0 . . ?
C11 C6 C7 123.99(16) . . ?
C11 C6 N1 118.35(16) . . ?
C7 C6 N1 117.49(15) . . ?
C8 C7 C6 116.66(17) . . ?
C8 C7 C12 121.15(17) . . ?
C6 C7 C12 122.16(15) . . ?
C9 C8 C7 120.90(19) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.05(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.68(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 116.70(18) . . ?
C6 C11 C15 123.44(16) . . ?
C10 C11 C15 119.86(17) . . ?
C7 C12 C13 109.79(16) . . ?
C7 C12 C14 112.78(17) . . ?
C13 C12 C14 110.94(18) . . ?
C7 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.64(16) . . ?
C11 C15 C17 110.56(16) . . ?
C16 C15 C17 110.21(16) . . ?
C11 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.61(15) . . ?
C23 C18 N2 117.34(14) . . ?
C19 C18 N2 119.02(14) . . ?
C20 C19 C18 116.73(16) . . ?
C20 C19 C24 121.82(15) . . ?
C18 C19 C24 121.44(15) . . ?
C21 C20 C19 121.14(16) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.53(16) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.82(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117.15(15) . . ?
C18 C23 C27 122.16(15) . . ?
C22 C23 C27 120.68(15) . . ?
C19 C24 C26 110.37(15) . . ?
C19 C24 C25 113.29(15) . . ?
C26 C24 C25 110.36(16) . . ?
C19 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.33(16) . . ?
C23 C27 C29 111.40(15) . . ?
C28 C27 C29 109.86(16) . . ?
C23 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 Ga1 120.41(9) . . ?
Si1 C30 H30A 107.2 . . ?
Ga1 C30 H30A 107.2 . . ?
Si1 C30 H30B 107.2 . . ?
Ga1 C30 H30B 107.2 . . ?
H30A C30 H30B 106.9 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 Ga1 118.51(9) . . ?
Si2 C34 H34A 107.7 . . ?
Ga1 C34 H34A 107.7 . . ?
Si2 C34 H34B 107.7 . . ?
Ga1 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 Ga1 122.21(9) . . ?
Si3 C38 H38A 106.8 . . ?
Ga1 C38 H38A 106.8 . . ?
Si3 C38 H38B 106.8 . . ?
Ga1 C38 H38B 106.8 . . ?
H38A C38 H38B 106.6 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C43 107.29(19) . . ?
O1 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O1 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 C44 102.4(2) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C45 C44 C43 101.96(19) . . ?
C45 C44 H44A 111.4 . . ?
C43 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
C43 C44 H44B 111.4 . . ?
H44A C44 H44B 109.2 . . ?
O1 C45 C44 106.09(18) . . ?
O1 C45 H45A 110.5 . . ?
C44 C45 H45A 110.5 . . ?
O1 C45 H45B 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 0.11(18) . . . . ?
C6 N1 C1 N2 178.90(15) . . . . ?
C2 N2 C1 N1 -0.02(18) . . . . ?
C18 N2 C1 N1 173.41(14) . . . . ?
C1 N2 C2 C3 -0.08(17) . . . . ?
C18 N2 C2 C3 -173.29(14) . . . . ?
C1 N2 C2 Ga1 177.75(12) . . . . ?
C18 N2 C2 Ga1 4.5(2) . . . . ?
N2 C2 C3 N1 0.14(17) . . . . ?
Ga1 C2 C3 N1 -177.84(10) . . . . ?
C1 N1 C3 C2 -0.16(19) . . . . ?
C6 N1 C3 C2 -179.02(15) . . . . ?
C1 N1 C6 C11 98.8(2) . . . . ?
C3 N1 C6 C11 -82.5(2) . . . . ?
C1 N1 C6 C7 -85.8(2) . . . . ?
C3 N1 C6 C7 92.9(2) . . . . ?
C11 C6 C7 C8 1.1(3) . . . . ?
N1 C6 C7 C8 -173.98(15) . . . . ?
C11 C6 C7 C12 -176.65(17) . . . . ?
N1 C6 C7 C12 8.2(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C12 C7 C8 C9 178.28(18) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
N1 C6 C11 C10 173.57(15) . . . . ?
C7 C6 C11 C15 178.48(16) . . . . ?
N1 C6 C11 C15 -6.4(2) . . . . ?
C9 C10 C11 C6 0.3(3) . . . . ?
C9 C10 C11 C15 -179.70(17) . . . . ?
C8 C7 C12 C13 -79.4(2) . . . . ?
C6 C7 C12 C13 98.2(2) . . . . ?
C8 C7 C12 C14 44.8(3) . . . . ?
C6 C7 C12 C14 -137.48(19) . . . . ?
C6 C11 C15 C16 120.30(19) . . . . ?
C10 C11 C15 C16 -59.7(2) . . . . ?
C6 C11 C15 C17 -116.63(19) . . . . ?
C10 C11 C15 C17 63.4(2) . . . . ?
C1 N2 C18 C23 -78.2(2) . . . . ?
C2 N2 C18 C23 94.30(19) . . . . ?
C1 N2 C18 C19 103.99(18) . . . . ?
C2 N2 C18 C19 -83.5(2) . . . . ?
C23 C18 C19 C20 1.2(3) . . . . ?
N2 C18 C19 C20 178.88(15) . . . . ?
C23 C18 C19 C24 -179.91(16) . . . . ?
N2 C18 C19 C24 -2.2(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C24 C19 C20 C21 -178.79(18) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
N2 C18 C23 C22 -179.53(15) . . . . ?
C19 C18 C23 C27 176.99(16) . . . . ?
N2 C18 C23 C27 -0.7(2) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C21 C22 C23 C27 -177.68(17) . . . . ?
C20 C19 C24 C26 96.1(2) . . . . ?
C18 C19 C24 C26 -82.7(2) . . . . ?
C20 C19 C24 C25 -28.2(3) . . . . ?
C18 C19 C24 C25 152.94(17) . . . . ?
C18 C23 C27 C28 -140.15(17) . . . . ?
C22 C23 C27 C28 38.6(2) . . . . ?
C18 C23 C27 C29 96.12(19) . . . . ?
C22 C23 C27 C29 -85.1(2) . . . . ?
C32 Si1 C30 Ga1 -83.41(13) . . . . ?
C31 Si1 C30 Ga1 37.44(14) . . . . ?
C33 Si1 C30 Ga1 157.55(11) . . . . ?
C36 Si2 C34 Ga1 81.83(13) . . . . ?
C37 Si2 C34 Ga1 -40.04(14) . . . . ?
C35 Si2 C34 Ga1 -159.15(11) . . . . ?
C39 Si3 C38 Ga1 50.46(14) . . . . ?
C41 Si3 C38 Ga1 -70.52(13) . . . . ?
C40 Si3 C38 Ga1 170.71(12) . . . . ?
C45 O1 C42 C43 8.4(3) . . . . ?
O1 C42 C43 C44 -28.6(3) . . . . ?
C42 C43 C44 C45 36.7(3) . . . . ?
C42 O1 C45 C44 15.6(3) . . . . ?
C43 C44 C45 O1 -32.8(3) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-3

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu341c
_database_code_depnum_ccdc_archive 'CCDC 1405463'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 5-------------------------------------------------
#---------------------------------------------------------------------------


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H71 Ga N2 Si3'
_chemical_formula_sum            'C40 H71 Ga N2 Si3'
_chemical_formula_weight         733.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.8907(5)
_cell_length_b                   11.0318(2)
_cell_length_c                   20.6366(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.951(3)
_cell_angle_gamma                90
_cell_volume                     4402.27(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16438
_cell_measurement_theta_min      4.0410
_cell_measurement_theta_max      73.1040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    1.825
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41051
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         7.444
_diffrn_reflns_theta_max         73.120
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8683
_reflns_number_gt                7710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
The 3 CH2SiMe3 groups around the central Ga atom appear to
be disordered by rotation about Ga.

This disorder required restraints to be applied to Si-C
distances and to the displacement ellipsoids before an
acceptable model was obtained.

Details of this treatment are given in the res
file below.

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_Friedel_fraction         
;
 is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     
'w=1/[σ²(Fo²)+(0.1728P)²+4.4338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8683
_refine_ls_number_parameters     535
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2603
_refine_ls_wR_factor_gt          0.2474
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.22025(2) 0.32128(4) 0.24684(2) 0.0320(2) Uani 1 1 d . . . . .
N1 N 0.23096(15) 0.3202(2) 0.40563(14) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.33812(14) 0.3558(2) 0.47981(14) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.27751(18) 0.3343(3) 0.47676(18) 0.0282(7) Uani 1 1 d . . . . .
C2 C 0.32984(18) 0.3568(3) 0.40870(16) 0.0272(6) Uani 1 1 d . . . . .
H2 H 0.3656 0.3705 0.3958 0.033 Uiso 1 1 calc R U . . .
C3 C 0.26214(19) 0.3350(3) 0.36056(17) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.2637(3) 0.3247(5) 0.5431(3) 0.0539(11) Uani 1 1 d . . . . .
H4A H 0.2146 0.3083 0.5261 0.081 Uiso 0.7471(19) 1 d R U P A 1
H4B H 0.2764 0.4011 0.5705 0.081 Uiso 0.7471(19) 1 d R U P A 1
H4C H 0.2914 0.2586 0.5751 0.081 Uiso 0.7471(19) 1 d R U P A 1
H4D H 0.3071 0.3370 0.5884 0.081 Uiso 0.2529(19) 1 d R U P A 2
H4E H 0.2452 0.2442 0.5439 0.081 Uiso 0.2529(19) 1 d R U P A 2
H4F H 0.2302 0.3867 0.5394 0.081 Uiso 0.2529(19) 1 d R U P A 2
C5 C 0.40204(17) 0.3768(3) 0.54664(16) 0.0277(6) Uani 1 1 d . . . . .
C6 C 0.42569(18) 0.4957(3) 0.56449(17) 0.0301(7) Uani 1 1 d . . . . .
C7 C 0.4864(2) 0.5140(3) 0.6302(2) 0.0382(8) Uani 1 1 d . . . . .
H7 H 0.5042 0.5937 0.6439 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5208(2) 0.4183(4) 0.6751(2) 0.0444(9) Uani 1 1 d . . . . .
H8 H 0.5616 0.4328 0.7198 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4966(2) 0.3018(4) 0.6561(2) 0.0409(9) Uani 1 1 d . . . . .
H9 H 0.5214 0.2368 0.6877 0.049 Uiso 1 1 calc R U . . .
C10 C 0.43603(18) 0.2770(3) 0.59071(18) 0.0325(7) Uani 1 1 d . . . . .
C11 C 0.3890(2) 0.6037(3) 0.51555(19) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.3485 0.5725 0.4702 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3618(3) 0.6901(4) 0.5542(3) 0.0560(12) Uani 1 1 d . . . . .
H12A H 0.3321 0.6453 0.5695 0.084 Uiso 1 1 calc R U . . .
H12B H 0.3350 0.7551 0.5203 0.084 Uiso 1 1 calc R U . . .
H12C H 0.4008 0.7253 0.5973 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4363(3) 0.6711(4) 0.4926(3) 0.0507(11) Uani 1 1 d . . . . .
H13A H 0.4747 0.7072 0.5360 0.076 Uiso 1 1 calc R U . . .
H13B H 0.4101 0.7352 0.4577 0.076 Uiso 1 1 calc R U . . .
H13C H 0.4545 0.6143 0.4694 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4121(2) 0.1470(3) 0.5695(2) 0.0358(8) Uani 1 1 d . . . . .
H14 H 0.3659 0.1486 0.5248 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4042(3) 0.0801(4) 0.6303(3) 0.0568(12) Uani 1 1 d . . . . .
H15A H 0.4494 0.0747 0.6741 0.085 Uiso 1 1 calc R U . . .
H15B H 0.3863 -0.0016 0.6135 0.085 Uiso 1 1 calc R U . . .
H15C H 0.3720 0.1246 0.6422 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4623(3) 0.0792(4) 0.5508(3) 0.0496(10) Uani 1 1 d . . . . .
H16A H 0.4644 0.1193 0.5096 0.074 Uiso 1 1 calc R U . . .
H16B H 0.4465 -0.0045 0.5374 0.074 Uiso 1 1 calc R U . . .
H16C H 0.5084 0.0793 0.5936 0.074 Uiso 1 1 calc R U . . .
C17 C 0.15799(17) 0.3027(3) 0.38200(16) 0.0279(7) Uani 1 1 d . . . . .
C18 C 0.11852(19) 0.4042(3) 0.37802(19) 0.0354(7) Uani 1 1 d . . . . .
C19 C 0.0485(2) 0.3850(4) 0.3567(2) 0.0453(9) Uani 1 1 d . . . . .
H19 H 0.0198 0.4518 0.3537 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0205(2) 0.2698(5) 0.3400(2) 0.0469(10) Uani 1 1 d . . . . .
H20 H -0.0272 0.2582 0.3255 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0611(2) 0.1712(4) 0.3441(2) 0.0387(9) Uani 1 1 d . . . . .
H21 H 0.0409 0.0928 0.3324 0.046 Uiso 1 1 calc R U . . .
C22 C 0.13096(19) 0.1851(3) 0.36524(17) 0.0308(7) Uani 1 1 d . . . . .
C23 C 0.1483(2) 0.5315(4) 0.3959(3) 0.0518(11) Uani 1 1 d . . . . .
H23 H 0.1969 0.5289 0.4034 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1069(4) 0.6185(5) 0.3329(3) 0.0669(15) Uani 1 1 d . . . . .
H24A H 0.0608 0.6300 0.3287 0.100 Uiso 1 1 calc R U . . .
H24B H 0.1025 0.5847 0.2870 0.100 Uiso 1 1 calc R U . . .
H24C H 0.1308 0.6968 0.3426 0.100 Uiso 1 1 calc R U . . .
C25 C 0.1497(3) 0.5801(5) 0.4664(3) 0.0719(17) Uani 1 1 d . . . . .
H25A H 0.1023 0.5940 0.4578 0.108 Uiso 1 1 calc R U . . .
H25B H 0.1755 0.6565 0.4805 0.108 Uiso 1 1 calc R U . . .
H25C H 0.1722 0.5207 0.5059 0.108 Uiso 1 1 calc R U . . .
C26 C 0.1755(2) 0.0763(3) 0.3698(2) 0.0384(8) Uani 1 1 d . . . . .
H26 H 0.2152 0.1065 0.3629 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1372(3) -0.0177(4) 0.3107(3) 0.0562(12) Uani 1 1 d . . . . .
H27A H 0.1003 -0.0539 0.3185 0.084 Uiso 1 1 calc R U . . .
H27B H 0.1695 -0.0810 0.3130 0.084 Uiso 1 1 calc R U . . .
H27C H 0.1170 0.0213 0.2624 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2056(3) 0.0179(5) 0.4459(3) 0.0555(11) Uani 1 1 d . . . . .
H28A H 0.2333 0.0778 0.4833 0.083 Uiso 1 1 calc R U . . .
H28B H 0.2349 -0.0509 0.4483 0.083 Uiso 1 1 calc R U . . .
H28C H 0.1678 -0.0106 0.4549 0.083 Uiso 1 1 calc R U . . .
Si1 Si 0.24406(12) 0.6063(2) 0.20697(12) 0.0413(5) Uani 0.7471(19) 1 d D . P A
1
C29 C 0.2668(3) 0.4430(4) 0.2154(3) 0.0368(10) Uani 0.7471(19) 1 d D . P A 1
H29A H 0.3168 0.4372 0.2499 0.044 Uiso 0.7471(19) 1 calc R U P A 1
H29B H 0.2608 0.4166 0.1670 0.044 Uiso 0.7471(19) 1 calc R U P A 1
C30 C 0.2774(5) 0.6761(7) 0.1454(5) 0.070(2) Uani 0.7471(19) 1 d D . P A 1
H30A H 0.3278 0.6846 0.1728 0.106 Uiso 0.7471(19) 1 calc R U P A 1
H30B H 0.2563 0.7561 0.1288 0.106 Uiso 0.7471(19) 1 calc R U P A 1
H30C H 0.2652 0.6236 0.1028 0.106 Uiso 0.7471(19) 1 calc R U P A 1
C31 C 0.1520(4) 0.6439(7) 0.1617(4) 0.0607(17) Uani 0.7471(19) 1 d D . P A 1
H31A H 0.1312 0.6203 0.1099 0.091 Uiso 0.7471(19) 1 calc R U P A 1
H31B H 0.1463 0.7314 0.1652 0.091 Uiso 0.7471(19) 1 calc R U P A 1
H31C H 0.1290 0.6003 0.1856 0.091 Uiso 0.7471(19) 1 calc R U P A 1
C32 C 0.2879(7) 0.6736(12) 0.2993(4) 0.055(2) Uani 0.7471(19) 1 d D . P A 1
H32A H 0.2586 0.6647 0.3232 0.082 Uiso 0.7471(19) 1 calc R U P A 1
H32B H 0.2964 0.7599 0.2954 0.082 Uiso 0.7471(19) 1 calc R U P A 1
H32C H 0.3321 0.6321 0.3285 0.082 Uiso 0.7471(19) 1 calc R U P A 1
Si2 Si 0.33469(7) 0.08616(13) 0.27707(7) 0.0332(4) Uani 0.7471(19) 1 d D . P A
1
C33 C 0.2479(3) 0.1520(4) 0.2233(2) 0.0334(10) Uani 0.7471(19) 1 d D . P A 1
H33A H 0.2147 0.0927 0.2247 0.040 Uiso 0.7471(19) 1 calc R U P A 1
H33B H 0.2393 0.1554 0.1717 0.040 Uiso 0.7471(19) 1 calc R U P A 1
C34 C 0.4064(3) 0.1975(5) 0.3012(3) 0.0440(12) Uani 0.7471(19) 1 d D . P A 1
H34A H 0.4072 0.2246 0.2564 0.066 Uiso 0.7471(19) 1 calc R U P A 1
H34B H 0.4506 0.1589 0.3339 0.066 Uiso 0.7471(19) 1 calc R U P A 1
H34C H 0.3991 0.2674 0.3260 0.066 Uiso 0.7471(19) 1 calc R U P A 1
C35 C 0.3420(3) 0.0181(5) 0.3639(3) 0.0420(11) Uani 0.7471(19) 1 d D . P A 1
H35A H 0.3407 0.0827 0.3958 0.063 Uiso 0.7471(19) 1 calc R U P A 1
H35B H 0.3858 -0.0262 0.3892 0.063 Uiso 0.7471(19) 1 calc R U P A 1
H35C H 0.3034 -0.0378 0.3519 0.063 Uiso 0.7471(19) 1 calc R U P A 1
C36 C 0.3538(4) -0.0372(5) 0.2266(3) 0.0490(13) Uani 0.7471(19) 1 d D . P A 1
H36A H 0.3183 -0.1002 0.2120 0.074 Uiso 0.7471(19) 1 calc R U P A 1
H36B H 0.3992 -0.0725 0.2586 0.074 Uiso 0.7471(19) 1 calc R U P A 1
H36C H 0.3540 -0.0032 0.1828 0.074 Uiso 0.7471(19) 1 calc R U P A 1
Si3 Si 0.06717(8) 0.29102(15) 0.10196(7) 0.0411(3) Uani 0.7471(19) 1 d D . P A
1
C37 C 0.1179(3) 0.3281(4) 0.2008(2) 0.0336(10) Uani 0.7471(19) 1 d D . P A 1
H37A H 0.1030 0.2722 0.2282 0.040 Uiso 0.7471(19) 1 calc R U P A 1
H37B H 0.1049 0.4110 0.2081 0.040 Uiso 0.7471(19) 1 calc R U P A 1
C38 C 0.1076(4) 0.3525(7) 0.0462(3) 0.0594(15) Uani 0.7471(19) 1 d D . P A 1
H38A H 0.1544 0.3193 0.0646 0.089 Uiso 0.7471(19) 1 calc R U P A 1
H38B H 0.1101 0.4411 0.0501 0.089 Uiso 0.7471(19) 1 calc R U P A 1
H38C H 0.0795 0.3292 -0.0053 0.089 Uiso 0.7471(19) 1 calc R U P A 1
C39 C 0.0606(4) 0.1238(7) 0.0874(4) 0.0647(17) Uani 0.7471(19) 1 d D . P A 1
H39A H 0.1063 0.0908 0.0997 0.097 Uiso 0.7471(19) 1 calc R U P A 1
H39B H 0.0284 0.1062 0.0359 0.097 Uiso 0.7471(19) 1 calc R U P A 1
H39C H 0.0435 0.0865 0.1190 0.097 Uiso 0.7471(19) 1 calc R U P A 1
C40 C -0.0223(3) 0.3559(8) 0.0637(3) 0.0622(16) Uani 0.7471(19) 1 d D . P A 1
H40A H -0.0483 0.3364 0.0114 0.093 Uiso 0.7471(19) 1 calc R U P A 1
H40B H -0.0194 0.4441 0.0701 0.093 Uiso 0.7471(19) 1 calc R U P A 1
H40C H -0.0458 0.3211 0.0897 0.093 Uiso 0.7471(19) 1 calc R U P A 1
Si4 Si 0.2263(4) 0.6401(5) 0.2125(3) 0.0367(13) Uani 0.2529(19) 1 d D U P A 2
C29A C 0.1768(7) 0.5013(9) 0.2084(7) 0.031(2) Uani 0.2529(19) 1 d D U P A 2
H29C H 0.1424 0.4912 0.1562 0.037 Uiso 0.2529(19) 1 calc R U P A 2
H29D H 0.1501 0.5214 0.2347 0.037 Uiso 0.2529(19) 1 calc R U P A 2
C30A C 0.2710(13) 0.614(2) 0.1558(13) 0.070(2) Uani 0.2529(19) 1 d D U P A 2
H30D H 0.2950 0.5361 0.1688 0.106 Uiso 0.2529(19) 1 calc R U P A 2
H30E H 0.3046 0.6793 0.1651 0.106 Uiso 0.2529(19) 1 calc R U P A 2
H30F H 0.2368 0.6141 0.1037 0.106 Uiso 0.2529(19) 1 calc R U P A 2
C31A C 0.1697(7) 0.7734(9) 0.1747(8) 0.038(3) Uani 0.2529(19) 1 d D U P A 2
H31D H 0.1315 0.7532 0.1264 0.057 Uiso 0.2529(19) 1 calc R U P A 2
H31E H 0.1964 0.8407 0.1697 0.057 Uiso 0.2529(19) 1 calc R U P A 2
H31F H 0.1512 0.7971 0.2078 0.057 Uiso 0.2529(19) 1 calc R U P A 2
C32A C 0.2860(19) 0.667(4) 0.3107(8) 0.055(2) Uani 0.2529(19) 1 d D U P A 2
H32D H 0.3117 0.5929 0.3330 0.082 Uiso 0.2529(19) 1 calc R U P A 2
H32E H 0.2594 0.6916 0.3358 0.082 Uiso 0.2529(19) 1 calc R U P A 2
H32F H 0.3185 0.7320 0.3154 0.082 Uiso 0.2529(19) 1 calc R U P A 2
Si5 Si 0.3455(2) 0.1528(3) 0.25569(16) 0.0256(8) Uani 0.2529(19) 1 d D U P A 2
C33A C 0.3094(7) 0.3062(9) 0.2405(7) 0.032(3) Uani 0.2529(19) 1 d D U P A 2
H33C H 0.3011 0.3340 0.1914 0.038 Uiso 0.2529(19) 1 calc R U P A 2
H33D H 0.3442 0.3611 0.2773 0.038 Uiso 0.2529(19) 1 calc R U P A 2
C34A C 0.4428(7) 0.1561(14) 0.2952(9) 0.040(3) Uani 0.2529(19) 1 d D U P A 2
H34D H 0.4559 0.2187 0.2702 0.060 Uiso 0.2529(19) 1 calc R U P A 2
H34E H 0.4591 0.0769 0.2881 0.060 Uiso 0.2529(19) 1 calc R U P A 2
H34F H 0.4640 0.1744 0.3477 0.060 Uiso 0.2529(19) 1 calc R U P A 2
C35A C 0.3294(9) 0.0564(14) 0.3213(8) 0.0420(11) Uani 0.2529(19) 1 d D U P A 2
H35D H 0.3512 0.0940 0.3700 0.063 Uiso 0.2529(19) 1 calc R U P A 2
H35E H 0.3491 -0.0244 0.3242 0.063 Uiso 0.2529(19) 1 calc R U P A 2
H35F H 0.2795 0.0495 0.3039 0.063 Uiso 0.2529(19) 1 calc R U P A 2
C36A C 0.3150(9) 0.0690(13) 0.1676(7) 0.044(3) Uani 0.2529(19) 1 d D U P A 2
H36D H 0.2645 0.0756 0.1393 0.065 Uiso 0.2529(19) 1 calc R U P A 2
H36E H 0.3280 -0.0165 0.1778 0.065 Uiso 0.2529(19) 1 calc R U P A 2
H36F H 0.3362 0.1039 0.1393 0.065 Uiso 0.2529(19) 1 calc R U P A 2
Si6 Si 0.0980(2) 0.2128(4) 0.09948(19) 0.0411(3) Uani 0.2529(19) 1 d D U P A 2
C37A C 0.1498(7) 0.2098(14) 0.2005(5) 0.033(3) Uani 0.2529(19) 1 d D U P A 2
H37C H 0.1704 0.1280 0.2145 0.040 Uiso 0.2529(19) 1 calc R U P A 2
H37D H 0.1173 0.2194 0.2212 0.040 Uiso 0.2529(19) 1 calc R U P A 2
C38A C 0.1506(10) 0.272(2) 0.0550(8) 0.0594(15) Uani 0.2529(19) 1 d D U P A 2
H38D H 0.1869 0.2137 0.0621 0.089 Uiso 0.2529(19) 1 calc R U P A 2
H38E H 0.1717 0.3498 0.0775 0.089 Uiso 0.2529(19) 1 calc R U P A 2
H38F H 0.1202 0.2839 0.0024 0.089 Uiso 0.2529(19) 1 calc R U P A 2
C39A C 0.0678(11) 0.0604(15) 0.0611(12) 0.0647(17) Uani 0.2529(19) 1 d D U P A
2
H39D H 0.0262 0.0399 0.0653 0.097 Uiso 0.2529(19) 1 calc R U P A 2
H39E H 0.1041 0.0009 0.0882 0.097 Uiso 0.2529(19) 1 calc R U P A 2
H39F H 0.0569 0.0595 0.0093 0.097 Uiso 0.2529(19) 1 calc R U P A 2
C40A C 0.0224(8) 0.3155(17) 0.0713(10) 0.0622(16) Uani 0.2529(19) 1 d D U P A 2
H40D H 0.0195 0.3695 0.0322 0.093 Uiso 0.2529(19) 1 calc R U P A 2
H40E H 0.0280 0.3640 0.1135 0.093 Uiso 0.2529(19) 1 calc R U P A 2
H40F H -0.0200 0.2673 0.0533 0.093 Uiso 0.2529(19) 1 calc R U P A 2


_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 C37A 1.850(13) . ?
Ga1 C29 1.969(5) . ?
Ga1 C37 1.983(5) . ?
Ga1 C33A 2.023(15) . ?
Ga1 C3 2.087(3) . ?
Ga1 C33 2.089(5) . ?
Ga1 C29A 2.185(11) . ?
N1 C1 1.347(4) . ?
N1 C3 1.397(5) . ?
N1 C17 1.448(4) . ?
N2 C1 1.320(5) . ?
N2 C2 1.392(4) . ?
N2 C5 1.451(4) . ?
C1 C4 1.538(6) . ?
C2 C3 1.364(5) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C5 C6 1.394(5) . ?
C5 C10 1.400(5) . ?
C6 C7 1.398(5) . ?
C6 C11 1.525(5) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(5) . ?
C11 C13 1.519(6) . ?
C11 C12 1.531(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.522(6) . ?
C14 C15 1.533(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(5) . ?
C17 C22 1.400(5) . ?
C18 C19 1.399(6) . ?
C18 C23 1.520(6) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.522(5) . ?
C23 C24 1.525(7) . ?
C23 C25 1.538(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.519(5) . ?
C26 C28 1.532(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si1 C31 1.829(7) . ?
Si1 C32 1.841(7) . ?
Si1 C29 1.855(5) . ?
Si1 C30 1.900(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Si2 C33 1.842(5) . ?
Si2 C34 1.868(6) . ?
Si2 C36 1.876(5) . ?
Si2 C35 1.878(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si3 C37 1.854(5) . ?
Si3 C39 1.864(7) . ?
Si3 C40 1.876(7) . ?
Si3 C38 1.877(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si4 C31A 1.844(8) . ?
Si4 C32A 1.851(8) . ?
Si4 C29A 1.854(8) . ?
Si4 C30A 1.865(9) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
Si5 C33A 1.831(11) . ?
Si5 C36A 1.863(11) . ?
Si5 C35A 1.879(13) . ?
Si5 C34A 1.892(13) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Si6 C39A 1.844(14) . ?
Si6 C37A 1.849(11) . ?
Si6 C40A 1.860(9) . ?
Si6 C38A 1.893(13) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

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
C29 Ga1 C37 117.3(2) . . ?
C37A Ga1 C33A 120.6(6) . . ?
C37A Ga1 C3 116.7(4) . . ?
C29 Ga1 C3 107.34(18) . . ?
C37 Ga1 C3 109.77(17) . . ?
C33A Ga1 C3 98.6(4) . . ?
C29 Ga1 C33 106.4(2) . . ?
C37 Ga1 C33 107.9(2) . . ?
C3 Ga1 C33 107.71(15) . . ?
C37A Ga1 C29A 107.5(5) . . ?
C33A Ga1 C29A 108.7(4) . . ?
C3 Ga1 C29A 103.2(3) . . ?
C1 N1 C3 110.8(3) . . ?
C1 N1 C17 122.3(3) . . ?
C3 N1 C17 126.7(3) . . ?
C1 N2 C2 108.7(3) . . ?
C1 N2 C5 125.0(3) . . ?
C2 N2 C5 126.3(3) . . ?
N2 C1 N1 107.6(3) . . ?
N2 C1 C4 125.6(3) . . ?
N1 C1 C4 126.8(3) . . ?
C3 C2 N2 109.1(3) . . ?
C3 C2 H2 125.5 . . ?
N2 C2 H2 125.5 . . ?
C2 C3 N1 103.8(3) . . ?
C2 C3 Ga1 125.9(3) . . ?
N1 C3 Ga1 130.2(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
C1 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C1 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C6 C5 C10 123.4(3) . . ?
C6 C5 N2 118.3(3) . . ?
C10 C5 N2 118.3(3) . . ?
C5 C6 C7 117.3(3) . . ?
C5 C6 C11 123.0(3) . . ?
C7 C6 C11 119.7(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 116.4(3) . . ?
C5 C10 C14 123.3(3) . . ?
C9 C10 C14 120.2(3) . . ?
C13 C11 C6 111.4(3) . . ?
C13 C11 C12 110.2(4) . . ?
C6 C11 C12 110.8(3) . . ?
C13 C11 H11 108.1 . . ?
C6 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.1(3) . . ?
C10 C14 C15 112.0(3) . . ?
C16 C14 C15 110.0(3) . . ?
C10 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.5(3) . . ?
C18 C17 N1 117.9(3) . . ?
C22 C17 N1 118.6(3) . . ?
C17 C18 C19 117.1(4) . . ?
C17 C18 C23 123.0(3) . . ?
C19 C18 C23 119.9(4) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 117.1(3) . . ?
C21 C22 C26 120.8(3) . . ?
C17 C22 C26 122.1(3) . . ?
C18 C23 C24 111.0(4) . . ?
C18 C23 C25 111.5(4) . . ?
C24 C23 C25 109.1(4) . . ?
C18 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 113.1(4) . . ?
C27 C26 C28 110.3(4) . . ?
C22 C26 C28 110.5(3) . . ?
C27 C26 H26 107.6 . . ?
C22 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 Si1 C32 110.7(5) . . ?
C31 Si1 C29 116.8(3) . . ?
C32 Si1 C29 107.9(4) . . ?
C31 Si1 C30 104.1(4) . . ?
C32 Si1 C30 110.6(5) . . ?
C29 Si1 C30 106.7(3) . . ?
Si1 C29 Ga1 122.4(3) . . ?
Si1 C29 H29A 106.7 . . ?
Ga1 C29 H29A 106.7 . . ?
Si1 C29 H29B 106.7 . . ?
Ga1 C29 H29B 106.7 . . ?
H29A C29 H29B 106.6 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 Si2 C34 113.7(3) . . ?
C33 Si2 C36 112.8(2) . . ?
C34 Si2 C36 104.3(3) . . ?
C33 Si2 C35 109.6(2) . . ?
C34 Si2 C35 108.8(3) . . ?
C36 Si2 C35 107.3(3) . . ?
Si2 C33 Ga1 122.8(2) . . ?
Si2 C33 H33A 106.6 . . ?
Ga1 C33 H33A 106.6 . . ?
Si2 C33 H33B 106.6 . . ?
Ga1 C33 H33B 106.6 . . ?
H33A C33 H33B 106.6 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 Si3 C39 110.9(3) . . ?
C37 Si3 C40 110.3(3) . . ?
C39 Si3 C40 108.9(4) . . ?
C37 Si3 C38 112.5(3) . . ?
C39 Si3 C38 106.4(4) . . ?
C40 Si3 C38 107.7(4) . . ?
Si3 C37 Ga1 118.6(3) . . ?
Si3 C37 H37A 107.7 . . ?
Ga1 C37 H37A 107.7 . . ?
Si3 C37 H37B 107.7 . . ?
Ga1 C37 H37B 107.7 . . ?
H37A C37 H37B 107.1 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31A Si4 C32A 108.9(14) . . ?
C31A Si4 C29A 112.2(7) . . ?
C32A Si4 C29A 106.4(13) . . ?
C31A Si4 C30A 107.5(9) . . ?
C32A Si4 C30A 113.8(15) . . ?
C29A Si4 C30A 108.2(9) . . ?
Si4 C29A Ga1 126.0(7) . . ?
Si4 C29A H29C 105.8 . . ?
Ga1 C29A H29C 105.8 . . ?
Si4 C29A H29D 105.8 . . ?
Ga1 C29A H29D 105.8 . . ?
H29C C29A H29D 106.2 . . ?
Si4 C30A H30D 109.5 . . ?
Si4 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
Si4 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si4 C31A H31D 109.5 . . ?
Si4 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
Si4 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si4 C32A H32D 109.5 . . ?
Si4 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
Si4 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33A Si5 C36A 111.3(6) . . ?
C33A Si5 C35A 115.8(7) . . ?
C36A Si5 C35A 108.6(7) . . ?
C33A Si5 C34A 111.4(6) . . ?
C36A Si5 C34A 104.2(8) . . ?
C35A Si5 C34A 104.7(7) . . ?
Si5 C33A Ga1 114.6(7) . . ?
Si5 C33A H33C 108.6 . . ?
Ga1 C33A H33C 108.6 . . ?
Si5 C33A H33D 108.6 . . ?
Ga1 C33A H33D 108.6 . . ?
H33C C33A H33D 107.6 . . ?
Si5 C34A H34D 109.5 . . ?
Si5 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
Si5 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si5 C35A H35D 109.5 . . ?
Si5 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
Si5 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si5 C36A H36D 109.5 . . ?
Si5 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
Si5 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39A Si6 C37A 112.1(8) . . ?
C39A Si6 C40A 109.5(9) . . ?
C37A Si6 C40A 110.4(8) . . ?
C39A Si6 C38A 106.5(9) . . ?
C37A Si6 C38A 111.3(7) . . ?
C40A Si6 C38A 106.9(10) . . ?
Si6 C37A Ga1 119.5(7) . . ?
Si6 C37A H37C 107.4 . . ?
Ga1 C37A H37C 107.4 . . ?
Si6 C37A H37D 107.4 . . ?
Ga1 C37A H37D 107.4 . . ?
H37C C37A H37D 107.0 . . ?
Si6 C38A H38D 109.5 . . ?
Si6 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
Si6 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si6 C39A H39D 109.5 . . ?
Si6 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
Si6 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si6 C40A H40D 109.5 . . ?
Si6 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
Si6 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 0.7(3) . . . . ?
C5 N2 C1 N1 179.7(3) . . . . ?
C2 N2 C1 C4 179.5(3) . . . . ?
C5 N2 C1 C4 -1.5(5) . . . . ?
C3 N1 C1 N2 -1.1(4) . . . . ?
C17 N1 C1 N2 -176.1(3) . . . . ?
C3 N1 C1 C4 -179.8(3) . . . . ?
C17 N1 C1 C4 5.1(5) . . . . ?
C1 N2 C2 C3 -0.1(4) . . . . ?
C5 N2 C2 C3 -179.1(3) . . . . ?
N2 C2 C3 N1 -0.5(3) . . . . ?
N2 C2 C3 Ga1 -178.2(2) . . . . ?
C1 N1 C3 C2 0.9(3) . . . . ?
C17 N1 C3 C2 175.7(3) . . . . ?
C1 N1 C3 Ga1 178.5(2) . . . . ?
C17 N1 C3 Ga1 -6.8(5) . . . . ?
C1 N2 C5 C6 -102.0(4) . . . . ?
C2 N2 C5 C6 76.9(4) . . . . ?
C1 N2 C5 C10 76.7(4) . . . . ?
C2 N2 C5 C10 -104.5(4) . . . . ?
C10 C5 C6 C7 -0.3(5) . . . . ?
N2 C5 C6 C7 178.3(3) . . . . ?
C10 C5 C6 C11 179.0(3) . . . . ?
N2 C5 C6 C11 -2.5(5) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C11 C6 C7 C8 -179.7(4) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C6 C5 C10 C9 0.5(5) . . . . ?
N2 C5 C10 C9 -178.1(3) . . . . ?
C6 C5 C10 C14 -177.1(3) . . . . ?
N2 C5 C10 C14 4.3(5) . . . . ?
C8 C9 C10 C5 -0.1(6) . . . . ?
C8 C9 C10 C14 177.6(4) . . . . ?
C5 C6 C11 C13 -121.0(4) . . . . ?
C7 C6 C11 C13 58.2(5) . . . . ?
C5 C6 C11 C12 116.0(4) . . . . ?
C7 C6 C11 C12 -64.8(5) . . . . ?
C5 C10 C14 C16 109.4(4) . . . . ?
C9 C10 C14 C16 -68.1(5) . . . . ?
C5 C10 C14 C15 -127.9(4) . . . . ?
C9 C10 C14 C15 54.7(5) . . . . ?
C1 N1 C17 C18 78.6(4) . . . . ?
C3 N1 C17 C18 -95.6(4) . . . . ?
C1 N1 C17 C22 -100.6(4) . . . . ?
C3 N1 C17 C22 85.1(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
N1 C17 C18 C19 -178.6(3) . . . . ?
C22 C17 C18 C23 -179.6(4) . . . . ?
N1 C17 C18 C23 1.2(5) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C23 C18 C19 C20 179.7(4) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C20 C21 C22 C26 180.0(3) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
N1 C17 C22 C21 178.8(3) . . . . ?
C18 C17 C22 C26 179.7(3) . . . . ?
N1 C17 C22 C26 -1.1(5) . . . . ?
C17 C18 C23 C24 126.5(4) . . . . ?
C19 C18 C23 C24 -53.8(6) . . . . ?
C17 C18 C23 C25 -111.7(4) . . . . ?
C19 C18 C23 C25 68.1(5) . . . . ?
C21 C22 C26 C27 35.8(5) . . . . ?
C17 C22 C26 C27 -144.3(4) . . . . ?
C21 C22 C26 C28 -88.3(4) . . . . ?
C17 C22 C26 C28 91.6(4) . . . . ?
C31 Si1 C29 Ga1 -44.8(5) . . . . ?
C32 Si1 C29 Ga1 80.6(6) . . . . ?
C30 Si1 C29 Ga1 -160.6(4) . . . . ?
C34 Si2 C33 Ga1 -42.4(4) . . . . ?
C36 Si2 C33 Ga1 -160.8(3) . . . . ?
C35 Si2 C33 Ga1 79.7(4) . . . . ?
C39 Si3 C37 Ga1 79.7(4) . . . . ?
C40 Si3 C37 Ga1 -159.6(3) . . . . ?
C38 Si3 C37 Ga1 -39.3(4) . . . . ?
C31A Si4 C29A Ga1 -179.6(8) . . . . ?
C32A Si4 C29A Ga1 -60.7(17) . . . . ?
C30A Si4 C29A Ga1 61.9(12) . . . . ?
C36A Si5 C33A Ga1 92.5(8) . . . . ?
C35A Si5 C33A Ga1 -32.2(9) . . . . ?
C34A Si5 C33A Ga1 -151.6(7) . . . . ?
C39A Si6 C37A Ga1 148.4(10) . . . . ?
C40A Si6 C37A Ga1 -89.2(11) . . . . ?
C38A Si6 C37A Ga1 29.3(13) . . . . ?
C29 Ga1 C37A Si6 -8.9(14) . . . . ?
C37 Ga1 C37A Si6 75.8(8) . . . . ?
C33A Ga1 C37A Si6 -72.8(10) . . . . ?
C3 Ga1 C37A Si6 167.8(6) . . . . ?
C33 Ga1 C37A Si6 -94.9(9) . . . . ?
C29A Ga1 C37A Si6 52.4(10) . . . . ?

_refine_diff_density_max         1.503
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-3

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu293b
_database_code_depnum_ccdc_archive 'CCDC 1405464'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;


#-----------------------------------------------------------------------------
#-----------------COMPOUND 7-------------------------------------------------
#---------------------------------------------------------------------------

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H58 N2 Si2 Zn'
_chemical_formula_sum            'C35 H58 N2 Si2 Zn'
_chemical_formula_weight         628.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   10.6838(3)
_cell_length_b                   19.4876(5)
_cell_length_c                   18.4437(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.692(2)
_cell_angle_gamma                90
_cell_volume                     3746.18(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5131
_cell_measurement_theta_min      3.3899
_cell_measurement_theta_max      30.1207

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0727
_diffrn_reflns_number            14303
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4828
_reflns_number_gt                3553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
Disorder in iPr group was modeled over two sites
with DFIX and EADP used. See res file below.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+2.5746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4828
_refine_ls_number_parameters     206
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 -0.01915(2) 0.2500 0.01981(11) Uani 1 2 d S T P . .
Si1 Si 0.24214(7) 0.08238(4) 0.32176(3) 0.03171(18) Uani 1 1 d . . . . .
N1 N -0.04543(18) -0.17232(9) 0.19253(9) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.0000 -0.12900(16) 0.2500 0.0199(6) Uani 1 2 d S T P . .
C2 C -0.0284(2) -0.24013(12) 0.21369(12) 0.0294(5) Uani 1 1 d . . . . .
H2 H -0.0521 -0.2792 0.1829 0.035 Uiso 1 1 calc R U . . .
C3 C -0.1066(2) -0.15135(11) 0.11792(10) 0.0223(5) Uani 1 1 d . . . . .
C4 C -0.0288(2) -0.13266(12) 0.06947(11) 0.0250(5) Uani 1 1 d . . . . .
C5 C -0.0916(3) -0.11137(14) -0.00149(13) 0.0378(6) Uani 1 1 d . . . . .
H5 H -0.0423 -0.0979 -0.0362 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2230(3) -0.10945(16) -0.02222(13) 0.0447(7) Uani 1 1 d . . . . .
H6 H -0.2635 -0.0937 -0.0704 0.054 Uiso 1 1 calc R U . . .
C7 C -0.2961(3) -0.13006(15) 0.02624(13) 0.0402(7) Uani 1 1 d . . . . .
H7 H -0.3869 -0.1295 0.0106 0.048 Uiso 1 1 calc R U . . .
C8 C -0.2401(2) -0.15185(13) 0.09800(12) 0.0283(5) Uani 1 1 d . . . . .
C9 C 0.1158(2) -0.13555(13) 0.09065(13) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.1419 -0.1475 0.1446 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1662(3) -0.19146(16) 0.04641(18) 0.0507(8) Uani 1 1 d . . . . .
H10A H 0.1291 -0.2358 0.0556 0.076 Uiso 1 1 calc R U . . .
H10B H 0.2598 -0.1938 0.0620 0.076 Uiso 1 1 calc R U . . .
H10C H 0.1418 -0.1806 -0.0067 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1757(3) -0.06700(16) 0.0790(2) 0.0537(8) Uani 1 1 d . . . . .
H11A H 0.1578 -0.0563 0.0257 0.081 Uiso 1 1 calc R U . . .
H11B H 0.2687 -0.0693 0.0983 0.081 Uiso 1 1 calc R U . . .
H11C H 0.1393 -0.0310 0.1053 0.081 Uiso 1 1 calc R U . . .
C12 C -0.3223(3) -0.17337(16) 0.15093(14) 0.0406(7) Uani 1 1 d D . . . .
H12 H -0.2660 -0.2046 0.1871 0.049 Uiso 1 1 calc R U . A 1
C13 C -0.4385(6) -0.2159(4) 0.1189(4) 0.064(2) Uani 0.602(4) 1 d . . P B 1
H13A H -0.4771 -0.2326 0.1591 0.097 Uiso 0.602(4) 1 calc R U P B 1
H13B H -0.4133 -0.2550 0.0919 0.097 Uiso 0.602(4) 1 calc R U P B 1
H13C H -0.5011 -0.1877 0.0846 0.097 Uiso 0.602(4) 1 calc R U P B 1
C14 C -0.3496(6) -0.1140(3) 0.1975(3) 0.0649(14) Uani 0.602(4) 1 d . . P B 1
H14A H -0.2694 -0.0901 0.2189 0.097 Uiso 0.602(4) 1 calc R U P B 1
H14B H -0.3882 -0.1312 0.2375 0.097 Uiso 0.602(4) 1 calc R U P B 1
H14C H -0.4092 -0.0822 0.1662 0.097 Uiso 0.602(4) 1 calc R U P B 1
C15 C 0.1158(3) 0.02478(15) 0.33834(13) 0.0331(6) Uani 1 1 d . . . . .
C16 C 0.3015(4) 0.0623(2) 0.23682(17) 0.0753(12) Uani 1 1 d . . . . .
H16A H 0.3311 0.0146 0.2389 0.113 Uiso 1 1 calc R U . . .
H16B H 0.3728 0.0931 0.2338 0.113 Uiso 1 1 calc R U . . .
H16C H 0.2319 0.0687 0.1929 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1801(3) 0.17270(17) 0.3085(2) 0.0738(12) Uani 1 1 d . . . . .
H17A H 0.1170 0.1761 0.2613 0.111 Uiso 1 1 calc R U . . .
H17B H 0.2515 0.2041 0.3079 0.111 Uiso 1 1 calc R U . . .
H17C H 0.1395 0.1850 0.3495 0.111 Uiso 1 1 calc R U . . .
C18 C 0.3848(3) 0.08559(18) 0.40110(15) 0.0497(8) Uani 1 1 d . . . . .
H18A H 0.3603 0.1066 0.4443 0.074 Uiso 1 1 calc R U . . .
H18B H 0.4526 0.1130 0.3870 0.074 Uiso 1 1 calc R U . . .
H18C H 0.4162 0.0389 0.4137 0.074 Uiso 1 1 calc R U . . .
C14A C -0.4389(8) -0.1232(5) 0.1435(5) 0.0649(14) Uani 0.398(4) 1 d D . P B 2
H14D H -0.4076 -0.0757 0.1489 0.097 Uiso 0.398(4) 1 calc R U P B 2
H14E H -0.4857 -0.1333 0.1824 0.097 Uiso 0.398(4) 1 calc R U P B 2
H14F H -0.4963 -0.1290 0.0946 0.097 Uiso 0.398(4) 1 calc R U P B 2
C13A C -0.3771(10) -0.2436(5) 0.1244(6) 0.064(2) Uani 0.398(4) 1 d D . P B 2
H13D H -0.4208 -0.2408 0.0719 0.097 Uiso 0.398(4) 1 calc R U P B 2
H13E H -0.4383 -0.2579 0.1540 0.097 Uiso 0.398(4) 1 calc R U P B 2
H13F H -0.3072 -0.2771 0.1303 0.097 Uiso 0.398(4) 1 calc R U P B 2
H15A H 0.152(3) -0.0093(16) 0.3727(17) 0.050(9) Uiso 1 1 d . . . . .
H15B H 0.064(3) 0.0498(16) 0.3613(17) 0.051(9) Uiso 1 1 d . . . . .


_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
Zn1 C15 2.008(2) . ?
Zn1 C15 2.008(2) 2 ?
Zn1 C1 2.141(3) . ?
Si1 C15 1.832(3) . ?
Si1 C16 1.856(3) . ?
Si1 C18 1.867(3) . ?
Si1 C17 1.878(3) . ?
N1 C1 1.359(2) . ?
N1 C2 1.379(3) . ?
N1 C3 1.446(2) . ?
C1 N1 1.359(2) 2 ?
C2 C2 1.343(4) 2 ?
C2 H2 0.9500 . ?
C3 C8 1.393(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.509(3) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.509(3) . ?
C9 C11 1.517(4) . ?
C9 C10 1.528(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.502(6) . ?
C12 C14 1.507(6) . ?
C12 C13A 1.526(8) . ?
C12 C14A 1.566(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.94(3) . ?
C15 H15B 0.91(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?

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
C15 Zn1 C15 129.54(17) . 2 ?
C15 Zn1 C1 115.23(9) . . ?
C15 Zn1 C1 115.23(9) 2 . ?
C15 Si1 C16 114.38(15) . . ?
C15 Si1 C18 113.19(13) . . ?
C16 Si1 C18 107.28(16) . . ?
C15 Si1 C17 110.14(15) . . ?
C16 Si1 C17 105.3(2) . . ?
C18 Si1 C17 105.92(16) . . ?
C1 N1 C2 111.86(18) . . ?
C1 N1 C3 125.16(19) . . ?
C2 N1 C3 122.97(17) . . ?
N1 C1 N1 103.2(3) . 2 ?
N1 C1 Zn1 128.42(13) . . ?
N1 C1 Zn1 128.42(13) 2 . ?
C2 C2 N1 106.56(11) 2 . ?
C2 C2 H2 126.7 2 . ?
N1 C2 H2 126.7 . . ?
C8 C3 C4 123.53(19) . . ?
C8 C3 N1 118.13(19) . . ?
C4 C3 N1 118.3(2) . . ?
C3 C4 C5 116.5(2) . . ?
C3 C4 C9 123.0(2) . . ?
C5 C4 C9 120.5(2) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 116.7(2) . . ?
C3 C8 C12 122.6(2) . . ?
C7 C8 C12 120.7(2) . . ?
C4 C9 C11 111.7(2) . . ?
C4 C9 C10 110.4(2) . . ?
C11 C9 C10 110.1(2) . . ?
C4 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 113.6(4) . . ?
C13 C12 C8 116.5(3) . . ?
C14 C12 C8 111.6(3) . . ?
C8 C12 C13A 106.2(5) . . ?
C8 C12 C14A 109.5(4) . . ?
C13A C12 C14A 106.9(6) . . ?
C13 C12 H12 104.5 . . ?
C14 C12 H12 104.5 . . ?
C8 C12 H12 104.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 Zn1 118.10(12) . . ?
Si1 C15 H15A 109.7(19) . . ?
Zn1 C15 H15A 109.6(18) . . ?
Si1 C15 H15B 107.2(19) . . ?
Zn1 C15 H15B 106.0(19) . . ?
H15A C15 H15B 105(3) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N1 -0.16(13) . . . 2 ?
C3 N1 C1 N1 178.9(2) . . . 2 ?
C2 N1 C1 Zn1 179.84(13) . . . . ?
C3 N1 C1 Zn1 -1.1(2) . . . . ?
C1 N1 C2 C2 0.4(3) . . . 2 ?
C3 N1 C2 C2 -178.7(2) . . . 2 ?
C1 N1 C3 C8 -98.6(2) . . . . ?
C2 N1 C3 C8 80.3(3) . . . . ?
C1 N1 C3 C4 82.3(3) . . . . ?
C2 N1 C3 C4 -98.8(3) . . . . ?
C8 C3 C4 C5 2.3(3) . . . . ?
N1 C3 C4 C5 -178.7(2) . . . . ?
C8 C3 C4 C9 -177.0(2) . . . . ?
N1 C3 C4 C9 2.0(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C9 C4 C5 C6 178.9(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C4 C3 C8 C7 -2.2(4) . . . . ?
N1 C3 C8 C7 178.8(2) . . . . ?
C4 C3 C8 C12 179.0(2) . . . . ?
N1 C3 C8 C12 -0.1(3) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C6 C7 C8 C12 179.1(3) . . . . ?
C3 C4 C9 C11 -125.1(3) . . . . ?
C5 C4 C9 C11 55.6(3) . . . . ?
C3 C4 C9 C10 112.0(3) . . . . ?
C5 C4 C9 C10 -67.2(3) . . . . ?
C3 C8 C12 C13 -140.0(4) . . . . ?
C7 C8 C12 C13 41.2(5) . . . . ?
C3 C8 C12 C14 87.2(4) . . . . ?
C7 C8 C12 C14 -91.6(4) . . . . ?
C3 C8 C12 C13A -107.2(5) . . . . ?
C7 C8 C12 C13A 74.0(5) . . . . ?
C3 C8 C12 C14A 137.7(4) . . . . ?
C7 C8 C12 C14A -41.1(5) . . . . ?
C16 Si1 C15 Zn1 -28.7(3) . . . . ?
C18 Si1 C15 Zn1 -151.99(16) . . . . ?
C17 Si1 C15 Zn1 89.7(2) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-3



#===END






_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
