# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cg_004m
_database_code_depnum_ccdc_archive 'CCDC 1040132'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_database_code_CSD               ?

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 Ga2 N4 Te2'
_chemical_formula_sum            'C58 H82 Ga2 N4 Te2'
_chemical_formula_weight         1229.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   14.0688(10)
_cell_length_b                   13.8376(10)
_cell_length_c                   15.2807(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.759(2)
_cell_angle_gamma                90
_cell_volume                     2848.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    24228
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.988
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-RAY tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            43835
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         32.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10256
_reflns_number_gt                8525
_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       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_molecular_graphics    'BRUKER AXS Inc. 2008 Vers. 2008/4'
_computing_publication_material  'BRUKER AXS Inc. 2013 Vers. 2013/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+6.9476P] 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         10256
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Te1 Te 0.42182(2) 0.61187(2) 0.44065(2) 0.01692(6) Uani 1 1 d . . . . .
Ga1 Ga 0.44272(2) 0.43006(2) 0.41045(2) 0.01304(7) Uani 1 1 d . . . . .
N1 N 0.47552(18) 0.40066(18) 0.29554(17) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.31806(17) 0.35440(17) 0.37806(16) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.4050(2) 0.3754(2) 0.21947(19) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.3074(2) 0.3534(2) 0.2174(2) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.2610 0.3500 0.1584 0.027 Uiso 1 1 d R U . . .
C3 C 0.2693(2) 0.3357(2) 0.2908(2) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.4282(3) 0.3644(3) 0.1291(2) 0.0321(7) Uani 1 1 d . . . . .
H4A H 0.4014 0.4199 0.0898 0.048 Uiso 1 1 d R U . . .
H4B H 0.3979 0.3048 0.0990 0.048 Uiso 1 1 d R U . . .
H4C H 0.5003 0.3615 0.1400 0.048 Uiso 1 1 d R U . . .
C5 C 0.1673(2) 0.2904(3) 0.2653(2) 0.0311(7) Uani 1 1 d . . . . .
H5A H 0.1564 0.2591 0.3191 0.047 Uiso 1 1 d R U . . .
H5B H 0.1623 0.2421 0.2172 0.047 Uiso 1 1 d R U . . .
H5C H 0.1170 0.3405 0.2429 0.047 Uiso 1 1 d R U . . .
C6 C 0.5759(2) 0.4087(2) 0.2901(2) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.6071(2) 0.4923(3) 0.2542(2) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.7036(3) 0.4933(3) 0.2450(2) 0.0324(7) Uani 1 1 d . . . . .
H8 H 0.7262 0.5490 0.2206 0.039 Uiso 1 1 d R U . . .
C9 C 0.7662(3) 0.4149(4) 0.2705(3) 0.0363(8) Uani 1 1 d . . . . .
H9 H 0.8307 0.4166 0.2626 0.044 Uiso 1 1 d R U . . .
C10 C 0.7348(3) 0.3338(3) 0.3077(2) 0.0326(8) Uani 1 1 d . . . . .
H10 H 0.7788 0.2807 0.3261 0.039 Uiso 1 1 d R U . . .
C11 C 0.6398(2) 0.3285(2) 0.3189(2) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.5424(3) 0.5814(3) 0.2250(2) 0.0281(6) Uani 1 1 d . . . . .
H12 H 0.4765 0.5682 0.2351 0.034 Uiso 1 1 d R U . . .
C13 C 0.5890(3) 0.6683(3) 0.2839(3) 0.0335(7) Uani 1 1 d . . . . .
H13A H 0.5987 0.6530 0.3485 0.050 Uiso 1 1 d R U . . .
H13B H 0.5448 0.7243 0.2668 0.050 Uiso 1 1 d R U . . .
H13C H 0.6532 0.6833 0.2741 0.050 Uiso 1 1 d R U . . .
C14 C 0.5250(4) 0.6068(4) 0.1234(3) 0.0433(10) Uani 1 1 d . . . . .
H14A H 0.5891 0.6177 0.1116 0.065 Uiso 1 1 d R U . . .
H14B H 0.4847 0.6656 0.1087 0.065 Uiso 1 1 d R U . . .
H14C H 0.4903 0.5534 0.0852 0.065 Uiso 1 1 d R U . . .
C15 C 0.6063(3) 0.2379(2) 0.3573(2) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.5531 0.2575 0.3852 0.034 Uiso 1 1 d R U . . .
C16 C 0.6887(3) 0.1899(3) 0.4326(3) 0.0376(8) Uani 1 1 d . . . . .
H16A H 0.7397 0.1647 0.4065 0.056 Uiso 1 1 d R U . . .
H16B H 0.6607 0.1366 0.4596 0.056 Uiso 1 1 d R U . . .
H16C H 0.7185 0.2375 0.4801 0.056 Uiso 1 1 d R U . . .
C17 C 0.5603(3) 0.1643(3) 0.2817(3) 0.0434(10) Uani 1 1 d . . . . .
H17A H 0.6100 0.1448 0.2516 0.065 Uiso 1 1 d R U . . .
H17B H 0.5035 0.1938 0.2367 0.065 Uiso 1 1 d R U . . .
H17C H 0.5380 0.1074 0.3086 0.065 Uiso 1 1 d R U . . .
C18 C 0.2740(2) 0.3187(2) 0.44668(19) 0.0186(5) Uani 1 1 d . . . . .
C19 C 0.3031(2) 0.2268(2) 0.4849(2) 0.0256(6) Uani 1 1 d . . . . .
C20 C 0.2555(3) 0.1900(3) 0.5465(3) 0.0343(8) Uani 1 1 d . . . . .
H20 H 0.2736 0.1279 0.5725 0.041 Uiso 1 1 d R U . . .
C21 C 0.1834(3) 0.2414(3) 0.5703(3) 0.0373(9) Uani 1 1 d . . . . .
H21 H 0.1525 0.2150 0.6127 0.045 Uiso 1 1 d R U . . .
C22 C 0.1555(3) 0.3318(3) 0.5325(2) 0.0321(7) Uani 1 1 d . . . . .
H22 H 0.1060 0.3672 0.5500 0.039 Uiso 1 1 d R U . . .
C23 C 0.1991(2) 0.3722(2) 0.4689(2) 0.0216(5) Uani 1 1 d . . . . .
C24 C 0.1599(2) 0.4676(2) 0.4248(2) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.1962 0.4841 0.3793 0.029 Uiso 1 1 d R U . . .
C25 C 0.0480(3) 0.4617(3) 0.3742(3) 0.0369(8) Uani 1 1 d . . . . .
H25A H 0.0109 0.4501 0.4185 0.055 Uiso 1 1 d R U . . .
H25B H 0.0360 0.4086 0.3300 0.055 Uiso 1 1 d R U . . .
H25C H 0.0261 0.5226 0.3421 0.055 Uiso 1 1 d R U . . .
C26 C 0.1773(3) 0.5485(3) 0.4955(3) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.1391 0.5353 0.5386 0.056 Uiso 1 1 d R U . . .
H26B H 0.1559 0.6101 0.4646 0.056 Uiso 1 1 d R U . . .
H26C H 0.2481 0.5518 0.5287 0.056 Uiso 1 1 d R U . . .
C27 C 0.3810(3) 0.1663(2) 0.4583(3) 0.0333(7) Uani 1 1 d . . . . .
H27A H 0.4176 0.2097 0.4269 0.040 Uiso 1 1 d R U . . .
C28 C 0.4562(4) 0.1220(3) 0.5406(4) 0.0465(11) Uani 1 1 d . . . . .
H28A H 0.4835 0.1725 0.5858 0.070 Uiso 1 1 d R U . . .
H28B H 0.5100 0.0922 0.5212 0.070 Uiso 1 1 d R U . . .
H28C H 0.4236 0.0727 0.5679 0.070 Uiso 1 1 d R U . . .
C29 C 0.3303(5) 0.0871(4) 0.3904(4) 0.0601(15) Uani 1 1 d . . . . .
H29A H 0.2891 0.0469 0.4177 0.090 Uiso 1 1 d R U . . .
H29B H 0.3810 0.0468 0.3758 0.090 Uiso 1 1 d R U . . .
H29C H 0.2886 0.1170 0.3343 0.090 Uiso 1 1 d 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
Te1 Ga1 2.5777(4) 3_666 ?
Te1 Ga1 2.5898(4) . ?
Te1 Te1 3.9260(4) 3_666 ?
Ga1 N2 1.979(2) . ?
Ga1 N1 1.982(2) . ?
Ga1 Te1 2.5777(4) 3_666 ?
N1 C1 1.339(4) . ?
N1 C6 1.443(4) . ?
N2 C3 1.337(4) . ?
N2 C18 1.450(4) . ?
C1 C2 1.397(4) . ?
C1 C4 1.516(4) . ?
C2 C3 1.397(4) . ?
C3 C5 1.511(4) . ?
C6 C7 1.403(5) . ?
C6 C11 1.416(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.521(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.398(5) . ?
C11 C15 1.516(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.542(5) . ?
C15 C16 1.530(5) . ?
C15 C17 1.537(5) . ?
C18 C23 1.407(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.400(5) . ?
C19 C27 1.525(5) . ?
C20 C21 1.371(6) . ?
C21 C22 1.387(6) . ?
C22 C23 1.407(5) . ?
C23 C24 1.513(5) . ?
C24 C26 1.525(5) . ?
C24 C25 1.543(5) . ?
C27 C28 1.520(6) . ?
C27 C29 1.536(6) . ?

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
Ga1 Te1 Ga1 81.117(11) 3_666 . ?
Ga1 Te1 Te1 40.673(7) 3_666 3_666 ?
Ga1 Te1 Te1 40.444(8) . 3_666 ?
N2 Ga1 N1 94.92(10) . . ?
N2 Ga1 Te1 118.56(7) . 3_666 ?
N1 Ga1 Te1 115.72(7) . 3_666 ?
N2 Ga1 Te1 114.87(7) . . ?
N1 Ga1 Te1 115.13(7) . . ?
Te1 Ga1 Te1 98.883(11) 3_666 . ?
C1 N1 C6 117.5(2) . . ?
C1 N1 Ga1 121.3(2) . . ?
C6 N1 Ga1 121.15(18) . . ?
C3 N2 C18 116.8(2) . . ?
C3 N2 Ga1 121.0(2) . . ?
C18 N2 Ga1 122.16(18) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C4 121.1(3) . . ?
C2 C1 C4 115.2(3) . . ?
C3 C2 C1 128.4(3) . . ?
N2 C3 C2 124.1(3) . . ?
N2 C3 C5 120.9(3) . . ?
C2 C3 C5 114.9(3) . . ?
C7 C6 C11 121.7(3) . . ?
C7 C6 N1 120.5(3) . . ?
C11 C6 N1 117.7(3) . . ?
C6 C7 C8 117.9(3) . . ?
C6 C7 C12 123.7(3) . . ?
C8 C7 C12 118.5(3) . . ?
C9 C8 C7 121.3(4) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C15 120.4(3) . . ?
C6 C11 C15 121.9(3) . . ?
C7 C12 C13 110.2(3) . . ?
C7 C12 C14 112.9(3) . . ?
C13 C12 C14 109.2(3) . . ?
C11 C15 C16 113.4(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 C17 109.9(3) . . ?
C23 C18 C19 121.5(3) . . ?
C23 C18 N2 120.0(3) . . ?
C19 C18 N2 118.3(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C27 120.0(3) . . ?
C18 C19 C27 122.0(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 120.0(3) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C24 118.6(3) . . ?
C18 C23 C24 123.7(3) . . ?
C23 C24 C26 111.2(3) . . ?
C23 C24 C25 111.4(3) . . ?
C26 C24 C25 109.0(3) . . ?
C28 C27 C19 112.5(4) . . ?
C28 C27 C29 110.4(3) . . ?
C19 C27 C29 110.1(4) . . ?

_refine_diff_density_max         3.763
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.180

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cg_005m
_database_code_depnum_ccdc_archive 'CCDC 1040133'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_database_code_CSD               ?


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H51 Ga N2 Te2'
_chemical_formula_sum            'C41 H51 Ga N2 Te2'
_chemical_formula_weight         896.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   19.1512(8)
_cell_length_b                   19.7070(8)
_cell_length_c                   20.3343(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7674.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    46638
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.20

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    2.237
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-RAY tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            131905
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         30.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11268
_reflns_number_gt                7726
_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       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_molecular_graphics    'BRUKER AXS Inc. 2008 Vers. 2008/4'
_computing_publication_material  'BRUKER AXS Inc. 2013 Vers. 2013/4'


_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+63.1295P] 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         11268
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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 0.35419(2) 0.63007(2) 0.29734(2) 0.01583(10) Uani 1 1 d . . . . .
Te1 Te 0.22860(2) 0.62664(2) 0.25455(2) 0.02719(8) Uani 1 1 d . . . . .
Te2 Te 0.36302(2) 0.62947(2) 0.42530(2) 0.02123(7) Uani 1 1 d . . . . .
N1 N 0.40913(19) 0.55663(18) 0.2593(2) 0.0202(8) Uani 1 1 d . . . . .
N2 N 0.40994(18) 0.70610(18) 0.26264(19) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.4783(2) 0.5673(2) 0.2561(2) 0.0219(9) Uani 1 1 d . . . . .
C2 C 0.5084(2) 0.6305(2) 0.26033(18) 0.0143(7) Uani 1 1 d . . . . .
H2 H 0.5575 0.6302 0.2670 0.017 Uiso 1 1 d R U . . .
C3 C 0.4785(2) 0.6955(2) 0.2567(2) 0.0185(8) Uani 1 1 d . . . . .
C4 C 0.5267(2) 0.5074(3) 0.2482(3) 0.0295(11) Uani 1 1 d . . . . .
H4A H 0.5231 0.4779 0.2868 0.044 Uiso 1 1 d R U . . .
H4B H 0.5748 0.5238 0.2440 0.044 Uiso 1 1 d R U . . .
H4C H 0.5139 0.4818 0.2087 0.044 Uiso 1 1 d R U . . .
C5 C 0.5274(2) 0.7533(2) 0.2452(3) 0.0250(10) Uani 1 1 d . . . . .
H5A H 0.5010 0.7934 0.2313 0.037 Uiso 1 1 d R U . . .
H5B H 0.5608 0.7408 0.2107 0.037 Uiso 1 1 d R U . . .
H5C H 0.5527 0.7635 0.2859 0.037 Uiso 1 1 d R U . . .
C6 C 0.3818(2) 0.4909(2) 0.2383(3) 0.0276(11) Uani 1 1 d . . . . .
C7 C 0.3732(2) 0.4382(2) 0.2834(3) 0.0305(12) Uani 1 1 d . . . . .
C8 C 0.3507(2) 0.3755(3) 0.2585(3) 0.0362(13) Uani 1 1 d . . . . .
H8 H 0.3440 0.3389 0.2883 0.043 Uiso 1 1 d R U . . .
C9 C 0.3382(3) 0.3651(3) 0.1937(4) 0.0457(17) Uani 1 1 d . . . . .
H9 H 0.3243 0.3215 0.1787 0.055 Uiso 1 1 d R U . . .
C10 C 0.3453(3) 0.4176(3) 0.1501(4) 0.0441(16) Uani 1 1 d . . . . .
H10 H 0.3361 0.4103 0.1047 0.053 Uiso 1 1 d R U . . .
C11 C 0.3661(3) 0.4822(3) 0.1715(3) 0.0354(13) Uani 1 1 d . . . . .
C12 C 0.3861(3) 0.4459(2) 0.3561(3) 0.0325(12) Uani 1 1 d . . . . .
H12 H 0.4053 0.4923 0.3641 0.039 Uiso 1 1 d R U . . .
C13 C 0.3174(3) 0.4393(3) 0.3939(4) 0.0481(17) Uani 1 1 d . . . . .
H13A H 0.2826 0.4696 0.3742 0.072 Uiso 1 1 d R U . . .
H13B H 0.3247 0.4519 0.4400 0.072 Uiso 1 1 d R U . . .
H13C H 0.3009 0.3924 0.3914 0.072 Uiso 1 1 d R U . . .
C14 C 0.4393(3) 0.3936(3) 0.3821(3) 0.0373(13) Uani 1 1 d . . . . .
H14A H 0.4195 0.3479 0.3787 0.056 Uiso 1 1 d R U . . .
H14B H 0.4502 0.4035 0.4282 0.056 Uiso 1 1 d R U . . .
H14C H 0.4822 0.3961 0.3559 0.056 Uiso 1 1 d R U . . .
C15 C 0.3708(4) 0.5386(3) 0.1217(3) 0.0511(18) Uani 1 1 d . . . . .
H15 H 0.3684 0.5825 0.1461 0.061 Uiso 1 1 d R U . . .
C16 C 0.4403(4) 0.5375(5) 0.0840(4) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.4790 0.5425 0.1151 0.101 Uiso 1 1 d R U . . .
H16B H 0.4413 0.5750 0.0523 0.101 Uiso 1 1 d R U . . .
H16C H 0.4449 0.4943 0.0605 0.101 Uiso 1 1 d R U . . .
C17 C 0.3101(4) 0.5378(4) 0.0727(4) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.3142 0.4979 0.0442 0.099 Uiso 1 1 d R U . . .
H17B H 0.3114 0.5790 0.0458 0.099 Uiso 1 1 d R U . . .
H17C H 0.2658 0.5358 0.0968 0.099 Uiso 1 1 d R U . . .
C18 C 0.3819(2) 0.7726(2) 0.2466(2) 0.0199(8) Uani 1 1 d . . . . .
C19 C 0.3603(3) 0.7855(2) 0.1819(3) 0.0259(10) Uani 1 1 d . . . . .
C20 C 0.3369(3) 0.8501(3) 0.1656(3) 0.0313(11) Uani 1 1 d . . . . .
H20 H 0.3245 0.8596 0.1213 0.038 Uiso 1 1 d R U . . .
C21 C 0.3317(3) 0.9007(2) 0.2121(3) 0.0310(11) Uani 1 1 d . . . . .
H21 H 0.3145 0.9441 0.2001 0.037 Uiso 1 1 d R U . . .
C22 C 0.3510(2) 0.8878(2) 0.2761(3) 0.0266(10) Uani 1 1 d . . . . .
H22 H 0.3468 0.9226 0.3082 0.032 Uiso 1 1 d R U . . .
C23 C 0.3769(2) 0.8242(2) 0.2944(2) 0.0203(9) Uani 1 1 d . . . . .
C24 C 0.3625(3) 0.7311(3) 0.1296(3) 0.0364(13) Uani 1 1 d . . . . .
H24 H 0.3663 0.6862 0.1522 0.044 Uiso 1 1 d R U . . .
C25 C 0.4271(3) 0.7395(4) 0.0854(3) 0.0533(19) Uani 1 1 d . . . . .
H25A H 0.4219 0.7805 0.0586 0.080 Uiso 1 1 d R U . . .
H25B H 0.4315 0.6999 0.0566 0.080 Uiso 1 1 d R U . . .
H25C H 0.4690 0.7435 0.1128 0.080 Uiso 1 1 d R U . . .
C26 C 0.2962(3) 0.7304(3) 0.0876(3) 0.0406(14) Uani 1 1 d . . . . .
H26A H 0.2551 0.7290 0.1163 0.061 Uiso 1 1 d R U . . .
H26B H 0.2965 0.6903 0.0592 0.061 Uiso 1 1 d R U . . .
H26C H 0.2946 0.7714 0.0604 0.061 Uiso 1 1 d R U . . .
C27 C 0.4002(2) 0.8143(2) 0.3647(3) 0.0248(9) Uani 1 1 d . . . . .
H27 H 0.4164 0.7664 0.3696 0.030 Uiso 1 1 d R U . . .
C28 C 0.4614(3) 0.8612(3) 0.3827(3) 0.0323(11) Uani 1 1 d . . . . .
H28A H 0.4981 0.8571 0.3493 0.048 Uiso 1 1 d R U . . .
H28B H 0.4802 0.8480 0.4256 0.048 Uiso 1 1 d R U . . .
H28C H 0.4450 0.9082 0.3845 0.048 Uiso 1 1 d R U . . .
C29 C 0.3414(3) 0.8261(3) 0.4142(3) 0.0371(13) Uani 1 1 d . . . . .
H29A H 0.3286 0.8742 0.4143 0.056 Uiso 1 1 d R U . . .
H29B H 0.3571 0.8128 0.4582 0.056 Uiso 1 1 d R U . . .
H29C H 0.3007 0.7988 0.4017 0.056 Uiso 1 1 d R U . . .
C31 C 0.4747(2) 0.6229(2) 0.4285(2) 0.0220(9) Uani 1 1 d . . . . .
C32 C 0.5081(3) 0.5603(3) 0.4316(4) 0.0421(15) Uani 1 1 d . . . . .
C33 C 0.5806(3) 0.5554(3) 0.4294(4) 0.0522(19) Uani 1 1 d . . . . .
C34 C 0.6191(3) 0.6125(4) 0.4246(4) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.5884(3) 0.6760(3) 0.4241(3) 0.0366(13) Uani 1 1 d . . . . .
C36 C 0.5162(2) 0.6807(3) 0.4268(3) 0.0282(10) Uani 1 1 d . . . . .
H32 H 0.4812 0.5200 0.4355 0.034 Uiso 1 1 d R U . . .
H33 H 0.6029 0.5123 0.4309 0.034 Uiso 1 1 d R U . . .
H34 H 0.6682 0.6091 0.4209 0.034 Uiso 1 1 d R U . . .
H35 H 0.6163 0.7156 0.4221 0.034 Uiso 1 1 d R U . . .
H36 H 0.4949 0.7242 0.4276 0.034 Uiso 1 1 d R U . . .
C41 C 0.1832(2) 0.6414(3) 0.3483(2) 0.0250(10) Uani 1 1 d . . . . .
C42 C 0.1524(3) 0.5894(4) 0.3820(3) 0.0465(16) Uani 1 1 d . . . . .
H42 H 0.1522 0.5446 0.3648 0.056 Uiso 1 1 d R U . . .
C43 C 0.1238(4) 0.6027(4) 0.4382(4) 0.0545(19) Uani 1 1 d . . . . .
H43 H 0.1025 0.5659 0.4607 0.065 Uiso 1 1 d R U . . .
C44 C 0.1202(3) 0.6644(5) 0.4685(4) 0.066(3) Uani 1 1 d . . . . .
H44 H 0.0976 0.6704 0.5097 0.079 Uiso 1 1 d R U . . .
C45 C 0.1516(4) 0.7183(4) 0.4363(4) 0.0570(19) Uani 1 1 d . . . . .
H45 H 0.1522 0.7624 0.4551 0.068 Uiso 1 1 d R U . . .
C46 C 0.1822(3) 0.7065(3) 0.3759(3) 0.0389(13) Uani 1 1 d . . . . .
H46 H 0.2031 0.7431 0.3527 0.047 Uiso 1 1 d 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 N1 1.950(4) . ?
Ga1 N2 1.971(4) . ?
Ga1 Te1 2.5586(5) . ?
Ga1 Te2 2.6076(6) . ?
Te1 C41 2.114(5) . ?
Te2 C31 2.144(4) . ?
N1 C1 1.342(6) . ?
N1 C6 1.461(6) . ?
N2 C3 1.334(5) . ?
N2 C18 1.453(5) . ?
C1 C2 1.377(6) . ?
C1 C4 1.509(6) . ?
C2 C3 1.406(6) . ?
C3 C5 1.494(6) . ?
C6 C7 1.394(8) . ?
C6 C11 1.401(8) . ?
C7 C8 1.404(7) . ?
C7 C12 1.506(9) . ?
C8 C9 1.356(9) . ?
C9 C10 1.370(10) . ?
C10 C11 1.402(7) . ?
C11 C15 1.507(9) . ?
C12 C13 1.528(8) . ?
C12 C14 1.544(7) . ?
C15 C17 1.530(10) . ?
C15 C16 1.535(11) . ?
C18 C19 1.402(7) . ?
C18 C23 1.411(7) . ?
C19 C20 1.390(7) . ?
C19 C24 1.509(7) . ?
C20 C21 1.378(8) . ?
C21 C22 1.376(8) . ?
C22 C23 1.399(6) . ?
C23 C27 1.509(7) . ?
C24 C26 1.531(8) . ?
C24 C25 1.539(9) . ?
C27 C29 1.529(7) . ?
C27 C28 1.536(7) . ?
C31 C36 1.389(7) . ?
C31 C32 1.392(7) . ?
C32 C33 1.393(8) . ?
C33 C34 1.348(11) . ?
C34 C35 1.382(10) . ?
C35 C36 1.387(7) . ?
C41 C42 1.366(8) . ?
C41 C46 1.402(8) . ?
C42 C43 1.294(11) . ?
C43 C44 1.364(12) . ?
C44 C45 1.384(12) . ?
C45 C46 1.380(9) . ?

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
N1 Ga1 N2 97.45(15) . . ?
N1 Ga1 Te1 110.65(11) . . ?
N2 Ga1 Te1 114.06(11) . . ?
N1 Ga1 Te2 110.98(12) . . ?
N2 Ga1 Te2 109.00(11) . . ?
Te1 Ga1 Te2 113.587(19) . . ?
C41 Te1 Ga1 94.39(12) . . ?
C31 Te2 Ga1 95.44(12) . . ?
C1 N1 C6 118.5(4) . . ?
C1 N1 Ga1 115.8(3) . . ?
C6 N1 Ga1 125.5(3) . . ?
C3 N2 C18 118.9(4) . . ?
C3 N2 Ga1 116.5(3) . . ?
C18 N2 Ga1 124.5(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 C4 119.3(4) . . ?
C2 C1 C4 117.2(4) . . ?
C1 C2 C3 130.5(4) . . ?
N2 C3 C2 122.7(4) . . ?
N2 C3 C5 120.8(4) . . ?
C2 C3 C5 116.5(4) . . ?
C7 C6 C11 121.4(5) . . ?
C7 C6 N1 120.6(5) . . ?
C11 C6 N1 117.9(5) . . ?
C6 C7 C8 117.0(5) . . ?
C6 C7 C12 123.5(4) . . ?
C8 C7 C12 119.5(5) . . ?
C9 C8 C7 122.5(6) . . ?
C8 C9 C10 119.9(5) . . ?
C9 C10 C11 120.8(6) . . ?
C6 C11 C10 118.3(6) . . ?
C6 C11 C15 123.3(5) . . ?
C10 C11 C15 118.5(6) . . ?
C7 C12 C13 110.2(5) . . ?
C7 C12 C14 112.2(4) . . ?
C13 C12 C14 109.8(5) . . ?
C11 C15 C17 112.6(6) . . ?
C11 C15 C16 112.2(6) . . ?
C17 C15 C16 109.5(6) . . ?
C19 C18 C23 119.8(4) . . ?
C19 C18 N2 118.9(4) . . ?
C23 C18 N2 121.3(4) . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 C24 119.4(5) . . ?
C18 C19 C24 121.6(4) . . ?
C21 C20 C19 121.5(5) . . ?
C22 C21 C20 119.8(5) . . ?
C21 C22 C23 120.8(5) . . ?
C22 C23 C18 119.1(4) . . ?
C22 C23 C27 118.2(4) . . ?
C18 C23 C27 122.7(4) . . ?
C19 C24 C26 112.1(5) . . ?
C19 C24 C25 110.9(5) . . ?
C26 C24 C25 110.0(5) . . ?
C23 C27 C29 112.7(4) . . ?
C23 C27 C28 111.9(4) . . ?
C29 C27 C28 108.4(4) . . ?
C36 C31 C32 117.7(4) . . ?
C36 C31 Te2 121.4(3) . . ?
C32 C31 Te2 120.9(4) . . ?
C31 C32 C33 121.2(6) . . ?
C34 C33 C32 119.3(6) . . ?
C33 C34 C35 121.6(5) . . ?
C34 C35 C36 118.9(5) . . ?
C35 C36 C31 121.1(5) . . ?
C42 C41 C46 118.6(6) . . ?
C42 C41 Te1 121.8(5) . . ?
C46 C41 Te1 119.5(4) . . ?
C43 C42 C41 118.3(7) . . ?
C42 C43 C44 126.9(7) . . ?
C43 C44 C45 116.6(7) . . ?
C46 C45 C44 118.4(7) . . ?
C45 C46 C41 121.1(6) . . ?

_refine_diff_density_max         2.287
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.170

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cg_015m
_database_code_depnum_ccdc_archive 'CCDC 1040134'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_database_code_CSD               ?

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 Ga2 N4 Te2, 0.5(C7 H8)'
_chemical_formula_sum            'C61.50 H86 Ga2 N4 Te2'
_chemical_formula_weight         1275.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   18.6322(4)
_cell_length_b                   20.9742(5)
_cell_length_c                   16.4363(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.9820(10)
_cell_angle_gamma                90
_cell_volume                     6344.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    35084
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.14

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.788
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-RAY tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            86728
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         32.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11354
_reflns_number_gt                9852
_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       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_molecular_graphics    'BRUKER AXS Inc. 2008 Vers. 2008/4'
_computing_publication_material  'BRUKER AXS Inc. 2013 Vers. 2013/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder
 Toluene carbon atoms C(41) to C(44) disordered over 
 two sites with occupancies factor 0.5 
 together with the riding hydrogen atoms.
;
_vrf_PLAT601_cg_015m             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .     392.00 A**3      
RESPONSE:

 The SQUEEZE refinement revealed voids with volume of 
 833.5 A**3  per unit cell and  total potential solvent area 
 Volume of 417 A**3 at the positions 0.5, 0.5, 0, and 0 0 0 
 Reference:
 Spek, A.L. (1990), Acta Cryst. A46, C-34
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 413 95 ' '
2 0.500 0.500 0.000 413 95 ' '
_platon_squeeze_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)+(0.0342P)²+3.2989P] 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         11354
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.004
_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
Te1 Te -0.03516(2) 0.5000 0.87950(2) 0.01178(3) Uani 1 2 d S T P . .
Ga1 Ga 0.08493(2) 0.5000 0.98185(2) 0.00941(4) Uani 1 2 d S T P . .
N1 N 0.15501(6) 0.42976(5) 0.97193(6) 0.01153(18) Uani 1 1 d . . . . .
C1 C 0.22623(7) 0.43978(6) 0.99400(7) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.25727(10) 0.5000 1.01179(11) 0.0156(3) Uani 1 2 d S T P . .
H2 H 0.3059 0.5000 1.0399 0.019 Uiso 1 2 d R U P . .
C3 C 0.27958(8) 0.38509(7) 0.99805(9) 0.0189(3) Uani 1 1 d . . . . .
H3A H 0.2852 0.3655 1.0528 0.028 Uiso 1 1 calc R U . . .
H3B H 0.3267 0.4011 0.9876 0.028 Uiso 1 1 calc R U . . .
H3C H 0.2613 0.3532 0.9563 0.028 Uiso 1 1 calc R U . . .
C4 C 0.13199(7) 0.36671(6) 0.94229(7) 0.0130(2) Uani 1 1 d . . . . .
C5 C 0.12602(7) 0.31646(6) 0.99779(8) 0.0135(2) Uani 1 1 d . . . . .
C6 C 0.10664(7) 0.25603(6) 0.96497(8) 0.0175(2) Uani 1 1 d . . . . .
H6 H 0.1019 0.2216 1.0014 0.021 Uiso 1 1 d R U . . .
C7 C 0.09456(8) 0.24511(7) 0.88080(9) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.0822 0.2036 0.8601 0.024 Uiso 1 1 d R U . . .
C8 C 0.10035(8) 0.29495(7) 0.82721(8) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.0914 0.2873 0.7695 0.025 Uiso 1 1 d R U . . .
C9 C 0.11891(8) 0.35632(7) 0.85639(8) 0.0179(2) Uani 1 1 d . . . . .
C10 C 0.14127(7) 0.32372(6) 1.09095(8) 0.0141(2) Uani 1 1 d . . . . .
H10 H 0.1611 0.3674 1.1044 0.017 Uiso 1 1 d R U . . .
C11 C 0.19753(8) 0.27453(7) 1.13059(8) 0.0184(2) Uani 1 1 d . . . . .
H11A H 0.1771 0.2315 1.1223 0.028 Uiso 1 1 calc R U . . .
H11B H 0.2098 0.2832 1.1897 0.028 Uiso 1 1 calc R U . . .
H11C H 0.2415 0.2776 1.1049 0.028 Uiso 1 1 calc R U . . .
C12 C 0.07130(8) 0.31572(7) 1.12787(9) 0.0191(3) Uani 1 1 d . . . . .
H12A H 0.0342 0.3451 1.1006 0.029 Uiso 1 1 calc R U . . .
H12B H 0.0810 0.3252 1.1870 0.029 Uiso 1 1 calc R U . . .
H12C H 0.0538 0.2718 1.1197 0.029 Uiso 1 1 calc R U . . .
C13 C 0.12909(12) 0.40853(8) 0.79581(9) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.1263 0.4503 0.8245 0.040 Uiso 1 1 d R U . . .
C14 C 0.20428(13) 0.40356(12) 0.77061(11) 0.0509(6) Uani 1 1 d . . . . .
H14A H 0.2415 0.4086 0.8193 0.076 Uiso 1 1 calc R U . . .
H14B H 0.2100 0.4371 0.7306 0.076 Uiso 1 1 calc R U . . .
H14C H 0.2097 0.3617 0.7456 0.076 Uiso 1 1 calc R U . . .
C15 C 0.06959(13) 0.40834(10) 0.71970(10) 0.0455(6) Uani 1 1 d . . . . .
H15A H 0.0721 0.3685 0.6892 0.068 Uiso 1 1 calc R U . . .
H15B H 0.0769 0.4445 0.6842 0.068 Uiso 1 1 calc R U . . .
H15C H 0.0218 0.4119 0.7372 0.068 Uiso 1 1 calc R U . . .
Te2 Te 0.51433(2) 0.5000 0.62264(2) 0.01235(3) Uani 1 2 d S T P . .
Ga2 Ga 0.58857(2) 0.5000 0.50295(2) 0.00975(4) Uani 1 2 d S T P . .
N2 N 0.66090(6) 0.56928(5) 0.50198(6) 0.01211(19) Uani 1 1 d . . . . .
C21 C 0.72245(7) 0.55975(6) 0.47142(7) 0.0139(2) Uani 1 1 d . . . . .
C22 C 0.74705(10) 0.5000 0.45001(11) 0.0157(3) Uani 1 2 d S T P . .
H22 H 0.7848 0.5000 0.4173 0.019 Uiso 1 2 d R U P . .
C23 C 0.77192(8) 0.61538(7) 0.46074(10) 0.0217(3) Uani 1 1 d . . . . .
H23A H 0.7502 0.6412 0.4136 0.033 Uiso 1 1 calc R U . . .
H23B H 0.8193 0.5993 0.4511 0.033 Uiso 1 1 calc R U . . .
H23C H 0.7784 0.6416 0.5107 0.033 Uiso 1 1 calc R U . . .
C24 C 0.64942(7) 0.63247(6) 0.53266(8) 0.0131(2) Uani 1 1 d . . . . .
C25 C 0.62187(7) 0.68174(6) 0.47832(8) 0.0155(2) Uani 1 1 d . . . . .
C26 C 0.61640(8) 0.74283(7) 0.51118(9) 0.0196(3) Uani 1 1 d . . . . .
H26 H 0.5977 0.7767 0.4757 0.023 Uiso 1 1 d R U . . .
C27 C 0.63769(8) 0.75497(7) 0.59405(9) 0.0209(3) Uani 1 1 d . . . . .
H27 H 0.6344 0.7970 0.6147 0.025 Uiso 1 1 d R U . . .
C28 C 0.66406(8) 0.70579(7) 0.64710(9) 0.0187(3) Uani 1 1 d . . . . .
H28 H 0.6782 0.7145 0.7041 0.022 Uiso 1 1 d R U . . .
C29 C 0.67009(7) 0.64386(6) 0.61778(8) 0.0151(2) Uani 1 1 d . . . . .
C30 C 0.59892(8) 0.67213(7) 0.38611(8) 0.0179(2) Uani 1 1 d . . . . .
H30 H 0.6096 0.6271 0.3721 0.021 Uiso 1 1 d R U . . .
C31 C 0.51722(8) 0.68403(8) 0.36217(10) 0.0239(3) Uani 1 1 d . . . . .
H31A H 0.4904 0.6562 0.3948 0.036 Uiso 1 1 calc R U . . .
H31B H 0.5026 0.6748 0.3035 0.036 Uiso 1 1 calc R U . . .
H31C H 0.5064 0.7287 0.3729 0.036 Uiso 1 1 calc R U . . .
C32 C 0.63969(9) 0.71712(9) 0.33498(10) 0.0292(3) Uani 1 1 d . . . . .
H32A H 0.6230 0.7610 0.3405 0.044 Uiso 1 1 calc R U . . .
H32B H 0.6300 0.7044 0.2769 0.044 Uiso 1 1 calc R U . . .
H32C H 0.6920 0.7146 0.3549 0.044 Uiso 1 1 calc R U . . .
C33 C 0.70167(9) 0.59176(7) 0.67685(8) 0.0206(3) Uani 1 1 d . . . . .
H33 H 0.6850 0.5501 0.6511 0.025 Uiso 1 1 d R U . . .
C34 C 0.67464(10) 0.59526(8) 0.76012(9) 0.0274(3) Uani 1 1 d . . . . .
H34A H 0.6919 0.6348 0.7883 0.041 Uiso 1 1 calc R U . . .
H34B H 0.6933 0.5587 0.7940 0.041 Uiso 1 1 calc R U . . .
H34C H 0.6214 0.5945 0.7513 0.041 Uiso 1 1 calc R U . . .
C35 C 0.78503(9) 0.59235(9) 0.68850(10) 0.0313(4) Uani 1 1 d . . . . .
H35A H 0.8029 0.6344 0.7083 0.047 Uiso 1 1 calc R U . . .
H35B H 0.8012 0.5832 0.6358 0.047 Uiso 1 1 calc R U . . .
H35C H 0.8042 0.5598 0.7289 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0000 0.39770(15) 0.5000 0.0557(9) Uani 1 2 d S T P . .
H41 H 0.0000 0.3521 0.5000 0.067 Uiso 0.5 2 d R U P . .
C42 C 0.0433(2) 0.4305(2) 0.4543(3) 0.0379(8) Uani 0.5 1 d . . P . .
H42 H 0.0732 0.4074 0.4223 0.045 Uiso 0.5 1 d R U P . .
C43 C 0.04296(18) 0.5000 0.45500(19) 0.0473(7) Uani 1 2 d S T P . .
H43 H 0.0727 0.5234 0.4237 0.057 Uiso 0.5 1 d R U P . .
C44 C 0.0000 0.5311(3) 0.5000 0.0472(16) Uani 0.5 2 d S T P . .
C41A C 0.0000 0.6045 0.5000 0.048 Uani 0 2 d S T P . .
H41B H -0.0331 0.6198 0.5348 0.072 Uiso 0.25 1 d R U P . .
H41C H 0.0480 0.6198 0.5203 0.072 Uiso 0.25 1 d R U P . .
H41D H -0.0149 0.6198 0.4449 0.072 Uiso 0.25 1 d R U P . .


_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
Te1 Ga1 2.5809(2) . ?
Ga1 N1 1.9922(11) . ?
Ga1 Te1 2.5909(2) 5_567 ?
N1 C1 1.3365(17) . ?
N1 C4 1.4509(16) . ?
C1 C2 1.4008(15) . ?
C1 C3 1.5126(18) . ?
C2 C1 1.4007(15) 6_565 ?
C4 C5 1.4096(18) . ?
C4 C9 1.4117(17) . ?
C5 C6 1.4024(18) . ?
C5 C10 1.5208(17) . ?
C6 C7 1.3856(19) . ?
C7 C8 1.382(2) . ?
C8 C9 1.398(2) . ?
C9 C13 1.512(2) . ?
C10 C12 1.5308(18) . ?
C10 C11 1.5410(19) . ?
C13 C14 1.525(3) . ?
C13 C15 1.537(3) . ?
Te2 Ga2 2.5755(2) . ?
Te2 Ga2 2.5887(2) 5_666 ?
Ga2 N2 1.9836(11) . ?
N2 C21 1.3369(16) . ?
N2 C24 1.4459(16) . ?
C21 C22 1.3980(15) . ?
C21 C23 1.5141(18) . ?
C22 C21 1.3980(15) 6_565 ?
C24 C25 1.4091(18) . ?
C24 C29 1.4123(17) . ?
C25 C26 1.4004(19) . ?
C25 C30 1.5226(19) . ?
C26 C27 1.382(2) . ?
C27 C28 1.390(2) . ?
C28 C29 1.3961(18) . ?
C29 C33 1.5179(19) . ?
C30 C31 1.532(2) . ?
C30 C32 1.5405(19) . ?
C33 C34 1.532(2) . ?
C33 C35 1.535(2) . ?
C41 C42 1.371(4) . ?
C42 C43 1.459(4) . ?
C43 C44 1.341(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga1 Te1 Ga1 79.609(7) . 5_567 ?
N1 Ga1 N1 95.38(6) . 6_565 ?
N1 Ga1 Te1 117.34(3) . . ?
N1 Ga1 Te1 113.66(3) . 5_567 ?
Te1 Ga1 Te1 100.393(7) . 5_567 ?
C1 N1 C4 117.62(11) . . ?
C1 N1 Ga1 119.81(9) . . ?
C4 N1 Ga1 122.57(8) . . ?
N1 C1 C2 123.95(13) . . ?
N1 C1 C3 120.69(12) . . ?
C2 C1 C3 115.32(12) . . ?
C1 C2 C1 128.75(17) 6_565 . ?
C5 C4 C9 120.87(12) . . ?
C5 C4 N1 120.88(11) . . ?
C9 C4 N1 118.18(11) . . ?
C6 C5 C4 117.93(11) . . ?
C6 C5 C10 118.31(11) . . ?
C4 C5 C10 123.74(11) . . ?
C7 C6 C5 121.70(13) . . ?
C8 C7 C6 119.64(13) . . ?
C7 C8 C9 121.17(12) . . ?
C8 C9 C4 118.68(13) . . ?
C8 C9 C13 119.39(12) . . ?
C4 C9 C13 121.81(13) . . ?
C5 C10 C12 110.57(11) . . ?
C5 C10 C11 111.50(11) . . ?
C12 C10 C11 108.92(11) . . ?
C9 C13 C14 110.14(15) . . ?
C9 C13 C15 112.68(17) . . ?
C14 C13 C15 110.81(14) . . ?
Ga2 Te2 Ga2 79.056(7) . 5_666 ?
N2 Ga2 N2 94.20(6) 6_565 . ?
N2 Ga2 Te2 116.92(3) . . ?
N2 Ga2 Te2 114.41(3) . 5_666 ?
Te2 Ga2 Te2 100.944(7) . 5_666 ?
C21 N2 C24 116.77(11) . . ?
C21 N2 Ga2 121.15(9) . . ?
C24 N2 Ga2 122.08(8) . . ?
N2 C21 C22 124.25(13) . . ?
N2 C21 C23 120.12(12) . . ?
C22 C21 C23 115.60(12) . . ?
C21 C22 C21 127.36(16) 6_565 . ?
C25 C24 C29 121.33(12) . . ?
C25 C24 N2 120.68(11) . . ?
C29 C24 N2 117.91(11) . . ?
C26 C25 C24 117.89(12) . . ?
C26 C25 C30 118.61(12) . . ?
C24 C25 C30 123.50(12) . . ?
C27 C26 C25 121.45(13) . . ?
C26 C27 C28 120.05(13) . . ?
C27 C28 C29 120.90(13) . . ?
C28 C29 C24 118.36(12) . . ?
C28 C29 C33 119.54(12) . . ?
C24 C29 C33 122.04(12) . . ?
C25 C30 C31 110.34(11) . . ?
C25 C30 C32 112.10(12) . . ?
C31 C30 C32 108.36(12) . . ?
C29 C33 C34 112.84(13) . . ?
C29 C33 C35 110.96(13) . . ?
C34 C33 C35 110.83(13) . . ?
C42 C41 C42 119.8(4) . 2_556 ?
C41 C42 C43 119.5(4) . . ?
C44 C43 C42 119.6(4) . . ?

_refine_diff_density_max         0.986
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cg_026m
_database_code_depnum_ccdc_archive 'CCDC 1040135'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H55 Ga N2 Te'
_chemical_formula_weight         701.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   16.888(3)
_cell_length_b                   19.798(3)
_cell_length_c                   10.2125(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3414.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9495
_cell_measurement_theta_min      2.244
_cell_measurement_theta_max      33.097

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.668
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            77225
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         33.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6666
_reflns_number_gt                5699
_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       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. H2 was refined freely 
 with its displacement parameter constrained to be
 1.2 times UEq of the connected C atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+1.4412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6666
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Te1 Te 0.33424(2) 0.2500 0.65064(2) 0.01845(3) Uani 1 2 d S T P . .
Ga2 Ga 0.38421(2) 0.2500 0.41056(2) 0.01295(4) Uani 1 2 d S T P . .
N1 N 0.33701(5) 0.32390(5) 0.30690(9) 0.01363(16) Uani 1 1 d . . . . .
C1 C 0.26833(6) 0.31377(5) 0.24582(10) 0.01445(18) Uani 1 1 d . . . . .
C2 C 0.23300(9) 0.2500 0.23114(15) 0.0156(3) Uani 1 2 d S T P . .
H2 H 0.1825(13) 0.2500 0.188(2) 0.019 Uiso 1 2 d S U P . .
C3 C 0.22504(8) 0.37173(6) 0.18264(13) 0.0227(2) Uani 1 1 d . . . . .
H3A H 0.2541 0.4138 0.1986 0.034 Uiso 1 1 calc R U . . .
H3B H 0.1718 0.3753 0.2201 0.034 Uiso 1 1 calc R U . . .
H3C H 0.2211 0.3638 0.0881 0.034 Uiso 1 1 calc R U . . .
C4 C 0.37459(7) 0.38965(6) 0.29948(11) 0.01657(19) Uani 1 1 d . . . . .
C5 C 0.35573(8) 0.44019(6) 0.39089(12) 0.0214(2) Uani 1 1 d . . . . .
C6 C 0.39326(9) 0.50296(7) 0.37916(15) 0.0306(3) Uani 1 1 d . . . . .
H6 H 0.3807 0.5379 0.4395 0.037 Uiso 1 1 calc R U . . .
C7 C 0.44820(9) 0.51514(7) 0.28161(16) 0.0330(3) Uani 1 1 d . . . . .
H7 H 0.4729 0.5581 0.2751 0.040 Uiso 1 1 calc R U . . .
C8 C 0.46709(8) 0.46469(7) 0.19357(14) 0.0281(3) Uani 1 1 d . . . . .
H8 H 0.5053 0.4732 0.1274 0.034 Uiso 1 1 calc R U . . .
C9 C 0.43096(7) 0.40130(6) 0.20007(12) 0.0204(2) Uani 1 1 d . . . . .
C10 C 0.29618(8) 0.43060(6) 0.50106(12) 0.0225(2) Uani 1 1 d . . . . .
H10 H 0.2782 0.3825 0.4998 0.027 Uiso 1 1 calc R U . . .
C11 C 0.22313(9) 0.47582(7) 0.48210(14) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.1872 0.4702 0.5566 0.044 Uiso 1 1 calc R U . . .
H11B H 0.1958 0.4630 0.4012 0.044 Uiso 1 1 calc R U . . .
H11C H 0.2398 0.5231 0.4764 0.044 Uiso 1 1 calc R U . . .
C12 C 0.33446(9) 0.44449(8) 0.63473(13) 0.0298(3) Uani 1 1 d . . . . .
H12A H 0.3791 0.4136 0.6478 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2953 0.4375 0.7042 0.045 Uiso 1 1 calc R U . . .
H12C H 0.3534 0.4913 0.6376 0.045 Uiso 1 1 calc R U . . .
C13 C 0.45159(8) 0.34850(7) 0.09807(13) 0.0253(2) Uani 1 1 d . . . . .
H13 H 0.4329 0.3037 0.1311 0.030 Uiso 1 1 calc R U . . .
C14 C 0.54032(10) 0.34344(12) 0.07357(19) 0.0500(5) Uani 1 1 d . . . . .
H14A H 0.5508 0.3068 0.0115 0.075 Uiso 1 1 calc R U . . .
H14B H 0.5676 0.3341 0.1563 0.075 Uiso 1 1 calc R U . . .
H14C H 0.5596 0.3862 0.0371 0.075 Uiso 1 1 calc R U . . .
C15 C 0.40956(12) 0.36251(11) -0.03087(18) 0.0507(5) Uani 1 1 d . . . . .
H15A H 0.3522 0.3625 -0.0167 0.076 Uiso 1 1 calc R U . . .
H15B H 0.4233 0.3274 -0.0945 0.076 Uiso 1 1 calc R U . . .
H15C H 0.4261 0.4067 -0.0645 0.076 Uiso 1 1 calc R U . . .
C16 C 0.50187(10) 0.2500 0.42128(16) 0.0217(3) Uani 1 2 d S T P . .
H16 H 0.5238 0.2500 0.3303 0.026 Uiso 1 2 calc R U P . .
C17 C 0.53110(8) 0.18651(8) 0.49198(14) 0.0304(3) Uani 1 1 d . . . . .
H17A H 0.5888 0.1884 0.5011 0.046 Uiso 1 1 calc R U . . .
H17B H 0.5164 0.1464 0.4411 0.046 Uiso 1 1 calc R U . . .
H17C H 0.5068 0.1840 0.5790 0.046 Uiso 1 1 calc R U . . .
C18 C 0.20412(11) 0.2500 0.64492(17) 0.0279(4) Uani 1 2 d S T P . .
H18 H 0.1862 0.2500 0.5516 0.034 Uiso 1 2 calc R U P . .
C19 C 0.17318(9) 0.31314(10) 0.71221(18) 0.0405(4) Uani 1 1 d . . . . .
H19A H 0.1152 0.3116 0.7156 0.061 Uiso 1 1 calc R U . . .
H19B H 0.1900 0.3531 0.6630 0.061 Uiso 1 1 calc R U . . .
H19C H 0.1944 0.3154 0.8014 0.061 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
Te1 C18 2.1983(19) . ?
Te1 Ga2 2.5929(4) . ?
Ga2 N1 1.9739(10) . ?
Ga2 N1 1.9739(10) 7_565 ?
Ga2 C16 1.9902(17) . ?
N1 C1 1.3321(13) . ?
N1 C4 1.4502(14) . ?
C1 C2 1.4044(13) . ?
C1 C3 1.5059(16) . ?
C2 C1 1.4044(13) 7_565 ?
C4 C5 1.4050(17) . ?
C4 C9 1.4108(16) . ?
C5 C6 1.4001(18) . ?
C5 C10 1.5209(18) . ?
C6 C7 1.383(2) . ?
C7 C8 1.381(2) . ?
C8 C9 1.3970(17) . ?
C9 C13 1.5162(18) . ?
C10 C12 1.5353(18) . ?
C10 C11 1.5366(19) . ?
C13 C15 1.521(2) . ?
C13 C14 1.523(2) . ?
C16 C17 1.5313(17) . ?
C16 C17 1.5313(17) 7_565 ?
C18 C19 1.519(2) . ?
C18 C19 1.519(2) 7_565 ?

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
C18 Te1 Ga2 107.47(5) . . ?
N1 Ga2 N1 95.66(5) . 7_565 ?
N1 Ga2 C16 115.64(4) . . ?
N1 Ga2 C16 115.64(4) 7_565 . ?
N1 Ga2 Te1 112.07(3) . . ?
N1 Ga2 Te1 112.07(3) 7_565 . ?
C16 Ga2 Te1 105.84(5) . . ?
C1 N1 C4 119.45(9) . . ?
C1 N1 Ga2 119.41(8) . . ?
C4 N1 Ga2 121.11(7) . . ?
N1 C1 C2 123.73(11) . . ?
N1 C1 C3 120.57(10) . . ?
C2 C1 C3 115.66(10) . . ?
C1 C2 C1 128.03(14) . 7_565 ?
C5 C4 C9 120.98(11) . . ?
C5 C4 N1 120.35(10) . . ?
C9 C4 N1 118.66(10) . . ?
C6 C5 C4 118.20(12) . . ?
C6 C5 C10 118.26(12) . . ?
C4 C5 C10 123.54(11) . . ?
C7 C6 C5 121.35(13) . . ?
C8 C7 C6 119.86(13) . . ?
C7 C8 C9 121.18(13) . . ?
C8 C9 C4 118.41(12) . . ?
C8 C9 C13 119.09(11) . . ?
C4 C9 C13 122.46(11) . . ?
C5 C10 C12 110.91(11) . . ?
C5 C10 C11 111.40(11) . . ?
C12 C10 C11 110.22(10) . . ?
C9 C13 C15 111.21(12) . . ?
C9 C13 C14 112.61(13) . . ?
C15 C13 C14 109.20(14) . . ?
C17 C16 C17 110.34(15) . 7_565 ?
C17 C16 Ga2 110.35(9) . . ?
C17 C16 Ga2 110.35(9) 7_565 . ?
C19 C18 C19 110.74(17) . 7_565 ?
C19 C18 Te1 109.38(10) . . ?
C19 C18 Te1 109.38(10) 7_565 . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076

