# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ch_309m

_database_code_depnum_ccdc_archive 'CCDC 2006140'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H59 Cl Ga N2 Sb'
_chemical_formula_weight         806.82

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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                   12.5644(10)
_cell_length_b                   16.2940(13)
_cell_length_c                   20.5464(14)
_cell_angle_alpha                105.056(3)
_cell_angle_beta                 90.827(4)
_cell_angle_gamma                97.901(4)
_cell_volume                     4017.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9320
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      33.31

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    1.438
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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 II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            143731
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             27366
_reflns_number_gt                22087
_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 APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_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.
 The Sb--H hydrogen atoms could be identified in the residual electron density
 at realistic orientation, however the distance was unrealisticly short
 (1.5 Å). Thus the distance was restrained to be equal to 1.7 with DFIX. Else
 all parameters were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+5.4857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27366
_refine_ls_number_parameters     865
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Sb1_1 Sb 0.82796(2) 0.65057(2) 0.30140(2) 0.02895(4) Uani 1 1 d D . . . .
Ga1_1 Ga 0.85310(2) 0.81275(2) 0.36510(2) 0.01412(4) Uani 1 1 d . . . . .
Cl1_1 Cl 0.89551(4) 0.85384(3) 0.47515(2) 0.01927(8) Uani 1 1 d . . . . .
N1_1 N 0.95153(12) 0.89378(10) 0.33249(7) 0.0167(3) Uani 1 1 d . . . . .
N2_1 N 0.72438(12) 0.86487(10) 0.35659(7) 0.0185(3) Uani 1 1 d . . . . .
C1_1 C 0.93507(16) 0.97571(12) 0.34912(9) 0.0202(3) Uani 1 1 d . . . . .
C2_1 C 0.83586(17) 1.00133(12) 0.36998(10) 0.0232(4) Uani 1 1 d . . . . .
H2_1 H 0.836654 1.061213 0.388727 0.028 Uiso 1 1 calc R U . . .
C3_1 C 0.73613(16) 0.94983(13) 0.36664(9) 0.0223(4) Uani 1 1 d . . . . .
C4_1 C 1.02568(18) 1.04487(13) 0.34547(11) 0.0264(4) Uani 1 1 d . . . . .
H4A_1 H 1.059740 1.028120 0.302334 0.040 Uiso 1 1 calc R U . . .
H4B_1 H 1.079005 1.052661 0.382656 0.040 Uiso 1 1 calc R U . . .
H4C_1 H 0.997286 1.098874 0.349026 0.040 Uiso 1 1 calc R U . . .
C5_1 C 0.63767(19) 0.99451(16) 0.37468(12) 0.0333(5) Uani 1 1 d . . . . .
H5A_1 H 0.592464 0.974924 0.332735 0.050 Uiso 1 1 calc R U . . .
H5B_1 H 0.659818 1.056748 0.384811 0.050 Uiso 1 1 calc R U . . .
H5C_1 H 0.596794 0.980850 0.411728 0.050 Uiso 1 1 calc R U . . .
C6_1 C 1.04486(15) 0.86874(12) 0.29662(9) 0.0194(3) Uani 1 1 d . . . . .
C7_1 C 1.14048(16) 0.86678(12) 0.33171(10) 0.0213(4) Uani 1 1 d . . . . .
C8_1 C 1.22781(18) 0.84106(14) 0.29395(12) 0.0292(4) Uani 1 1 d . . . . .
H8_1 H 1.293630 0.839481 0.316624 0.035 Uiso 1 1 calc R U . . .
C9_1 C 1.2196(2) 0.81795(14) 0.22423(13) 0.0347(5) Uani 1 1 d . . . . .
H9_1 H 1.279863 0.801011 0.199505 0.042 Uiso 1 1 calc R U . . .
C10_1 C 1.1249(2) 0.81930(15) 0.19035(11) 0.0332(5) Uani 1 1 d . . . . .
H10_1 H 1.120277 0.803086 0.142403 0.040 Uiso 1 1 calc R U . . .
C11_1 C 1.03539(17) 0.84421(14) 0.22561(10) 0.0262(4) Uani 1 1 d . . . . .
C12_1 C 1.15349(15) 0.89124(13) 0.40805(10) 0.0227(4) Uani 1 1 d . . . . .
H12_1 H 1.087496 0.914901 0.426423 0.027 Uiso 1 1 calc R U . . .
C13_1 C 1.16349(18) 0.81224(14) 0.43393(11) 0.0292(4) Uani 1 1 d . . . . .
H13A_1 H 1.100751 0.768361 0.417167 0.044 Uiso 1 1 calc R U . . .
H13B_1 H 1.167034 0.828841 0.483390 0.044 Uiso 1 1 calc R U . . .
H13C_1 H 1.229073 0.789044 0.417767 0.044 Uiso 1 1 calc R U . . .
C14_1 C 1.25065(18) 0.96052(15) 0.43443(13) 0.0328(5) Uani 1 1 d . . . . .
H14A_1 H 1.316840 0.937372 0.419630 0.049 Uiso 1 1 calc R U . . .
H14B_1 H 1.252598 0.978417 0.483861 0.049 Uiso 1 1 calc R U . . .
H14C_1 H 1.244713 1.010129 0.416708 0.049 Uiso 1 1 calc R U . . .
C15_1 C 0.9314(2) 0.8451(2) 0.18777(11) 0.0412(6) Uani 1 1 d . . . . .
H15_1 H 0.871586 0.837187 0.218132 0.049 Uiso 1 1 calc R U . . .
C16_1 C 0.9098(3) 0.7715(3) 0.12373(14) 0.0686(11) Uani 1 1 d . . . . .
H16A_1 H 0.837961 0.770563 0.104006 0.103 Uiso 1 1 calc R U . . .
H16B_1 H 0.913494 0.716953 0.134782 0.103 Uiso 1 1 calc R U . . .
H16C_1 H 0.963868 0.779727 0.091237 0.103 Uiso 1 1 calc R U . . .
C17_1 C 0.9273(3) 0.9303(2) 0.17120(15) 0.0573(8) Uani 1 1 d . . . . .
H17A_1 H 0.988505 0.942513 0.144449 0.086 Uiso 1 1 calc R U . . .
H17B_1 H 0.930598 0.976245 0.213161 0.086 Uiso 1 1 calc R U . . .
H17C_1 H 0.860019 0.927110 0.145290 0.086 Uiso 1 1 calc R U . . .
C18_1 C 0.61904(15) 0.81378(13) 0.34577(10) 0.0225(4) Uani 1 1 d . . . . .
C19_1 C 0.56406(15) 0.79616(12) 0.40078(10) 0.0218(4) Uani 1 1 d . . . . .
C20_1 C 0.46455(18) 0.74362(15) 0.38802(13) 0.0327(5) Uani 1 1 d . . . . .
H20_1 H 0.426852 0.730887 0.424780 0.039 Uiso 1 1 calc R U . . .
C21_1 C 0.4195(2) 0.70971(16) 0.32337(14) 0.0394(6) Uani 1 1 d . . . . .
H21_1 H 0.351285 0.674562 0.315841 0.047 Uiso 1 1 calc R U . . .
C22_1 C 0.47406(19) 0.72711(18) 0.27000(14) 0.0440(7) Uani 1 1 d . . . . .
H22_1 H 0.442986 0.703311 0.225499 0.053 Uiso 1 1 calc R U . . .
C23_1 C 0.57401(18) 0.77891(19) 0.27956(11) 0.0391(6) Uani 1 1 d . . . . .
C24_1 C 0.60862(15) 0.83081(13) 0.47297(10) 0.0215(3) Uani 1 1 d . . . . .
H24_1 H 0.675171 0.872482 0.473525 0.026 Uiso 1 1 calc R U . . .
C25_1 C 0.52837(18) 0.87856(15) 0.51829(12) 0.0303(4) Uani 1 1 d . . . . .
H25A_1 H 0.507566 0.923699 0.499313 0.046 Uiso 1 1 calc R U . . .
H25B_1 H 0.561990 0.904479 0.563652 0.046 Uiso 1 1 calc R U . . .
H25C_1 H 0.464327 0.837988 0.520857 0.046 Uiso 1 1 calc R U . . .
C26_1 C 0.63946(18) 0.75846(15) 0.50107(12) 0.0303(4) Uani 1 1 d . . . . .
H26A_1 H 0.574355 0.719681 0.504933 0.045 Uiso 1 1 calc R U . . .
H26B_1 H 0.676158 0.783076 0.545704 0.045 Uiso 1 1 calc R U . . .
H26C_1 H 0.687583 0.726324 0.470551 0.045 Uiso 1 1 calc R U . . .
C27_1 C 0.6299(2) 0.7973(4) 0.21880(14) 0.0901(17) Uani 1 1 d . . . . .
H27_1 H 0.705289 0.825348 0.233757 0.108 Uiso 1 1 calc R U . . .
C30_1 C 0.96976(15) 0.61139(11) 0.34021(9) 0.0186(3) Uani 1 1 d . . . . .
C29_1 C 0.6349(3) 0.7138(5) 0.16410(17) 0.137(3) Uani 1 1 d . . . . .
H29A_1 H 0.672849 0.726929 0.125890 0.205 Uiso 1 1 calc R U . . .
H29B_1 H 0.561638 0.685141 0.148781 0.205 Uiso 1 1 calc R U . . .
H29C_1 H 0.673278 0.675781 0.182658 0.205 Uiso 1 1 calc R U . . .
C28_1 C 0.5744(4) 0.8579(4) 0.1898(2) 0.109(2) Uani 1 1 d . . . . .
H28A_1 H 0.611926 0.868030 0.150452 0.164 Uiso 1 1 calc R U . . .
H28B_1 H 0.575784 0.912640 0.224056 0.164 Uiso 1 1 calc R U . . .
H28C_1 H 0.499593 0.832307 0.176015 0.164 Uiso 1 1 calc R U . . .
C31_1 C 1.05377(15) 0.58656(12) 0.29765(10) 0.0216(4) Uani 1 1 d . . . . .
C32_1 C 1.13826(17) 0.55507(14) 0.32376(12) 0.0293(4) Uani 1 1 d . . . . .
H32_1 H 1.194923 0.537690 0.295676 0.035 Uiso 1 1 calc R U . . .
C33_1 C 1.14122(18) 0.54863(15) 0.38966(12) 0.0324(5) Uani 1 1 d . . . . .
H33_1 H 1.199441 0.527090 0.406390 0.039 Uiso 1 1 calc R U . . .
C34_1 C 1.05920(18) 0.57365(14) 0.43099(11) 0.0285(4) Uani 1 1 d . . . . .
H34_1 H 1.061953 0.569592 0.476268 0.034 Uiso 1 1 calc R U . . .
C35_1 C 0.97240(16) 0.60477(12) 0.40734(9) 0.0206(3) Uani 1 1 d . . . . .
C36_1 C 1.05291(17) 0.59116(13) 0.22470(10) 0.0252(4) Uani 1 1 d . . . . .
H36_1 H 1.022474 0.644190 0.223023 0.030 Uiso 1 1 calc R U . . .
C37_1 C 1.16402(19) 0.59717(16) 0.19557(13) 0.0355(5) Uani 1 1 d . . . . .
H37A_1 H 1.192518 0.543094 0.191405 0.053 Uiso 1 1 calc R U . . .
H37B_1 H 1.212637 0.644412 0.225649 0.053 Uiso 1 1 calc R U . . .
H37C_1 H 1.158174 0.607859 0.150955 0.053 Uiso 1 1 calc R U . . .
C38_1 C 0.9793(2) 0.51446(17) 0.17932(12) 0.0399(6) Uani 1 1 d . . . . .
H38A_1 H 0.974601 0.521664 0.133520 0.060 Uiso 1 1 calc R U . . .
H38B_1 H 0.907338 0.511096 0.197134 0.060 Uiso 1 1 calc R U . . .
H38C_1 H 1.008719 0.461487 0.178227 0.060 Uiso 1 1 calc R U . . .
C39_1 C 0.88229(16) 0.62804(12) 0.45417(9) 0.0217(4) Uani 1 1 d . . . . .
H39_1 H 0.847150 0.671782 0.438898 0.026 Uiso 1 1 calc R U . . .
C40_1 C 0.79696(19) 0.54932(14) 0.44786(12) 0.0309(4) Uani 1 1 d . . . . .
H40A_1 H 0.770472 0.526192 0.400641 0.046 Uiso 1 1 calc R U . . .
H40B_1 H 0.737014 0.566004 0.475898 0.046 Uiso 1 1 calc R U . . .
H40C_1 H 0.828758 0.505366 0.463016 0.046 Uiso 1 1 calc R U . . .
C41_1 C 0.9207(2) 0.66735(15) 0.52811(10) 0.0323(5) Uani 1 1 d . . . . .
H41A_1 H 0.979756 0.714436 0.531200 0.048 Uiso 1 1 calc R U . . .
H41B_1 H 0.945862 0.623280 0.546577 0.048 Uiso 1 1 calc R U . . .
H41C_1 H 0.861002 0.689525 0.553922 0.048 Uiso 1 1 calc R U . . .
Sb1_2 Sb 0.65141(2) 0.38008(2) 0.22346(2) 0.03006(4) Uani 1 1 d D . . . .
H1_2 H 0.560(5) 0.442(5) 0.209(4) 0.27(4) Uiso 1 1 d D . . . .
Ga1_2 Ga 0.60158(2) 0.22714(2) 0.14275(2) 0.01559(4) Uani 1 1 d . . . . .
Cl1_2 Cl 0.64861(4) 0.11241(3) 0.16895(3) 0.02740(10) Uani 1 1 d . . . . .
N1_2 N 0.65548(12) 0.21639(10) 0.05247(7) 0.0175(3) Uani 1 1 d . . . . .
N2_2 N 0.45021(12) 0.19273(10) 0.11321(8) 0.0183(3) Uani 1 1 d . . . . .
C1_2 C 0.60240(16) 0.15679(12) 0.00069(9) 0.0210(3) Uani 1 1 d . . . . .
C2_2 C 0.49915(16) 0.11388(12) 0.00393(10) 0.0230(4) Uani 1 1 d . . . . .
H2_2 H 0.476324 0.064323 -0.032120 0.028 Uiso 1 1 calc R U . . .
C3_2 C 0.42504(16) 0.13493(12) 0.05384(10) 0.0216(3) Uani 1 1 d . . . . .
C4_2 C 0.65419(19) 0.13412(15) -0.06623(10) 0.0304(4) Uani 1 1 d . . . . .
H4A_2 H 0.603539 0.092652 -0.099605 0.046 Uiso 1 1 calc R U . . .
H4B_2 H 0.719160 0.108832 -0.061027 0.046 Uiso 1 1 calc R U . . .
H4C_2 H 0.673508 0.186174 -0.081495 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.31098(18) 0.08950(15) 0.03768(12) 0.0334(5) Uani 1 1 d . . . . .
H5A_2 H 0.306388 0.048166 -0.006812 0.050 Uiso 1 1 calc R U . . .
H5B_2 H 0.262561 0.131732 0.037429 0.050 Uiso 1 1 calc R U . . .
H5C_2 H 0.289941 0.059113 0.071918 0.050 Uiso 1 1 calc R U . . .
C6_2 C 0.75639(15) 0.26454(12) 0.04182(9) 0.0188(3) Uani 1 1 d . . . . .
C7_2 C 0.75553(16) 0.34654(13) 0.03167(9) 0.0215(4) Uani 1 1 d . . . . .
C8_2 C 0.85249(18) 0.39070(14) 0.01806(11) 0.0299(4) Uani 1 1 d . . . . .
H8_2 H 0.853033 0.445034 0.009003 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.94755(19) 0.35689(16) 0.01751(12) 0.0342(5) Uani 1 1 d . . . . .
H9_2 H 1.012551 0.387625 0.007749 0.041 Uiso 1 1 calc R U . . .
C10_2 C 0.94783(17) 0.27873(15) 0.03111(11) 0.0299(4) Uani 1 1 d . . . . .
H10_2 H 1.014073 0.257129 0.032505 0.036 Uiso 1 1 calc R U . . .
C11_2 C 0.85309(16) 0.23025(13) 0.04292(10) 0.0233(4) Uani 1 1 d . . . . .
C12_2 C 0.65341(17) 0.38722(13) 0.03526(10) 0.0255(4) Uani 1 1 d . . . . .
H12_2 H 0.606734 0.364283 0.067435 0.031 Uiso 1 1 calc R U . . .
C13_2 C 0.5904(2) 0.36161(18) -0.03310(13) 0.0405(6) Uani 1 1 d . . . . .
H13A_2 H 0.635903 0.379040 -0.066931 0.061 Uiso 1 1 calc R U . . .
H13B_2 H 0.526164 0.390215 -0.029225 0.061 Uiso 1 1 calc R U . . .
H13C_2 H 0.568734 0.299202 -0.046875 0.061 Uiso 1 1 calc R U . . .
C14_2 C 0.6741(2) 0.48469(15) 0.06258(13) 0.0357(5) Uani 1 1 d . . . . .
H14A_2 H 0.713188 0.509961 0.029859 0.053 Uiso 1 1 calc R U . . .
H14B_2 H 0.717133 0.500075 0.105306 0.053 Uiso 1 1 calc R U . . .
H14C_2 H 0.605295 0.506706 0.070145 0.053 Uiso 1 1 calc R U . . .
C15_2 C 0.85979(18) 0.14501(15) 0.05772(13) 0.0331(5) Uani 1 1 d . . . . .
H15_2 H 0.784874 0.116484 0.060439 0.040 Uiso 1 1 calc R U . . .
C16_2 C 0.9147(2) 0.08476(17) 0.00215(17) 0.0496(7) Uani 1 1 d . . . . .
H16A_2 H 0.878147 0.078417 -0.041716 0.074 Uiso 1 1 calc R U . . .
H16B_2 H 0.910526 0.028375 0.011381 0.074 Uiso 1 1 calc R U . . .
H16C_2 H 0.990294 0.109132 0.001421 0.074 Uiso 1 1 calc R U . . .
C17_2 C 0.9196(2) 0.1592(2) 0.12578(16) 0.0525(8) Uani 1 1 d . . . . .
H17A_2 H 0.920587 0.103784 0.135950 0.079 Uiso 1 1 calc R U . . .
H17B_2 H 0.883044 0.196333 0.161056 0.079 Uiso 1 1 calc R U . . .
H17C_2 H 0.993612 0.186633 0.124063 0.079 Uiso 1 1 calc R U . . .
C18_2 C 0.36570(15) 0.22477(13) 0.15553(9) 0.0216(4) Uani 1 1 d . . . . .
C19_2 C 0.32224(16) 0.29562(14) 0.14512(10) 0.0260(4) Uani 1 1 d . . . . .
C20_2 C 0.24110(18) 0.32621(17) 0.18619(13) 0.0361(5) Uani 1 1 d . . . . .
H20_2 H 0.210388 0.373771 0.179637 0.043 Uiso 1 1 calc R U . . .
C21_2 C 0.2046(2) 0.28847(19) 0.23630(14) 0.0432(6) Uani 1 1 d . . . . .
H21_2 H 0.149077 0.309914 0.263725 0.052 Uiso 1 1 calc R U . . .
C22_2 C 0.24889(19) 0.21991(17) 0.24630(13) 0.0378(5) Uani 1 1 d . . . . .
H22_2 H 0.223601 0.194758 0.281080 0.045 Uiso 1 1 calc R U . . .
C23_2 C 0.33024(17) 0.18614(14) 0.20665(11) 0.0270(4) Uani 1 1 d . . . . .
C24_2 C 0.35933(18) 0.33862(15) 0.09035(11) 0.0302(4) Uani 1 1 d . . . . .
H24_2 H 0.425955 0.315796 0.072264 0.036 Uiso 1 1 calc R U . . .
C25_2 C 0.2745(3) 0.3168(2) 0.03196(16) 0.0610(9) Uani 1 1 d . . . . .
H25A_2 H 0.301194 0.343927 -0.003192 0.091 Uiso 1 1 calc R U . . .
H25B_2 H 0.208087 0.338258 0.048475 0.091 Uiso 1 1 calc R U . . .
H25C_2 H 0.259945 0.254406 0.013163 0.091 Uiso 1 1 calc R U . . .
C26_2 C 0.3866(2) 0.43592(17) 0.11656(14) 0.0408(6) Uani 1 1 d . . . . .
H26A_2 H 0.416038 0.459843 0.080380 0.061 Uiso 1 1 calc R U . . .
H26B_2 H 0.439967 0.450167 0.154532 0.061 Uiso 1 1 calc R U . . .
H26C_2 H 0.321269 0.460320 0.131628 0.061 Uiso 1 1 calc R U . . .
C27_2 C 0.37719(19) 0.11108(14) 0.22058(11) 0.0316(5) Uani 1 1 d . . . . .
H27_2 H 0.426258 0.091004 0.183746 0.038 Uiso 1 1 calc R U . . .
C28_2 C 0.2899(3) 0.03547(18) 0.22039(17) 0.0550(8) Uani 1 1 d . . . . .
H28A_2 H 0.243818 0.021479 0.178949 0.083 Uiso 1 1 calc R U . . .
H28B_2 H 0.246229 0.051155 0.259634 0.083 Uiso 1 1 calc R U . . .
H28C_2 H 0.323710 -0.014572 0.222464 0.083 Uiso 1 1 calc R U . . .
C29_2 C 0.4445(2) 0.13998(18) 0.28764(13) 0.0434(6) Uani 1 1 d . . . . .
H29A_2 H 0.477530 0.091711 0.294793 0.065 Uiso 1 1 calc R U . . .
H29B_2 H 0.397978 0.159375 0.324713 0.065 Uiso 1 1 calc R U . . .
H29C_2 H 0.500960 0.187293 0.286226 0.065 Uiso 1 1 calc R U . . .
C30_2 C 0.65222(17) 0.35394(12) 0.32201(9) 0.0225(4) Uani 1 1 d . . . . .
C31_2 C 0.73809(18) 0.31855(13) 0.34380(10) 0.0271(4) Uani 1 1 d . . . . .
C32_2 C 0.7437(2) 0.31376(17) 0.41074(12) 0.0388(6) Uani 1 1 d . . . . .
H32_2 H 0.800857 0.289571 0.425918 0.047 Uiso 1 1 calc R U . . .
C33_2 C 0.6680(2) 0.34347(19) 0.45479(12) 0.0454(7) Uani 1 1 d . . . . .
H33_2 H 0.674204 0.341230 0.500411 0.054 Uiso 1 1 calc R U . . .
C34_2 C 0.5829(2) 0.37661(17) 0.43302(11) 0.0382(6) Uani 1 1 d . . . . .
H34_2 H 0.530618 0.396353 0.463947 0.046 Uiso 1 1 calc R U . . .
C35_2 C 0.57196(18) 0.38175(13) 0.36635(10) 0.0271(4) Uani 1 1 d . . . . .
C36_2 C 0.82755(18) 0.28986(14) 0.29818(11) 0.0301(4) Uani 1 1 d . . . . .
H36_2 H 0.797246 0.274432 0.250576 0.036 Uiso 1 1 calc R U . . .
C37_2 C 0.91998(19) 0.36404(17) 0.30548(14) 0.0383(5) Uani 1 1 d . . . . .
H37A_2 H 0.972691 0.346873 0.271760 0.057 Uiso 1 1 calc R U . . .
H37B_2 H 0.954770 0.378292 0.350811 0.057 Uiso 1 1 calc R U . . .
H37C_2 H 0.891602 0.414393 0.298544 0.057 Uiso 1 1 calc R U . . .
C38_2 C 0.8704(3) 0.21080(17) 0.30917(15) 0.0508(8) Uani 1 1 d . . . . .
H38A_2 H 0.810291 0.164714 0.306644 0.076 Uiso 1 1 calc R U . . .
H38B_2 H 0.908078 0.225614 0.353700 0.076 Uiso 1 1 calc R U . . .
H38C_2 H 0.920451 0.191413 0.274201 0.076 Uiso 1 1 calc R U . . .
C39_2 C 0.47593(19) 0.41763(14) 0.34494(11) 0.0308(4) Uani 1 1 d . . . . .
H39_2 H 0.459448 0.389942 0.295729 0.037 Uiso 1 1 calc R U . . .
C40_2 C 0.5024(3) 0.51439(16) 0.35384(15) 0.0459(6) Uani 1 1 d . . . . .
H40A_2 H 0.564118 0.526205 0.327356 0.069 Uiso 1 1 calc R U . . .
H40B_2 H 0.519945 0.543408 0.401640 0.069 Uiso 1 1 calc R U . . .
H40C_2 H 0.440068 0.535636 0.338253 0.069 Uiso 1 1 calc R U . . .
C41_2 C 0.3742(2) 0.39828(19) 0.38199(15) 0.0458(6) Uani 1 1 d . . . . .
H41A_2 H 0.312758 0.414924 0.361165 0.069 Uiso 1 1 calc R U . . .
H41B_2 H 0.384454 0.430872 0.429522 0.069 Uiso 1 1 calc R U . . .
H41C_2 H 0.360335 0.336691 0.378952 0.069 Uiso 1 1 calc R U . . .
H1_1 H 0.866(4) 0.678(4) 0.2322(18) 0.15(2) Uiso 1 1 d 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
Sb1_1 C30_1 2.1804(18) . ?
Sb1_1 Ga1_1 2.5996(3) . ?
Ga1_1 N1_1 1.9379(15) . ?
Ga1_1 N2_1 1.9529(15) . ?
Ga1_1 Cl1_1 2.2194(5) . ?
N1_1 C1_1 1.335(2) . ?
N1_1 C6_1 1.444(2) . ?
N2_1 C3_1 1.332(3) . ?
N2_1 C18_1 1.445(3) . ?
C1_1 C2_1 1.406(3) . ?
C1_1 C4_1 1.505(3) . ?
C2_1 C3_1 1.399(3) . ?
C3_1 C5_1 1.509(3) . ?
C6_1 C7_1 1.401(3) . ?
C6_1 C11_1 1.408(3) . ?
C7_1 C8_1 1.401(3) . ?
C7_1 C12_1 1.515(3) . ?
C8_1 C9_1 1.382(3) . ?
C9_1 C10_1 1.376(4) . ?
C10_1 C11_1 1.396(3) . ?
C11_1 C15_1 1.514(3) . ?
C12_1 C14_1 1.531(3) . ?
C12_1 C13_1 1.534(3) . ?
C15_1 C17_1 1.520(5) . ?
C15_1 C16_1 1.524(4) . ?
C18_1 C19_1 1.405(3) . ?
C18_1 C23_1 1.408(3) . ?
C19_1 C20_1 1.394(3) . ?
C19_1 C24_1 1.512(3) . ?
C20_1 C21_1 1.379(4) . ?
C21_1 C22_1 1.372(4) . ?
C22_1 C23_1 1.394(4) . ?
C23_1 C27_1 1.518(4) . ?
C24_1 C26_1 1.532(3) . ?
C24_1 C25_1 1.535(3) . ?
C27_1 C28_1 1.518(7) . ?
C27_1 C29_1 1.533(6) . ?
C30_1 C35_1 1.411(3) . ?
C30_1 C31_1 1.415(3) . ?
C31_1 C32_1 1.398(3) . ?
C31_1 C36_1 1.520(3) . ?
C32_1 C33_1 1.385(3) . ?
C33_1 C34_1 1.382(3) . ?
C34_1 C35_1 1.396(3) . ?
C35_1 C39_1 1.520(3) . ?
C36_1 C37_1 1.528(3) . ?
C36_1 C38_1 1.529(3) . ?
C39_1 C41_1 1.529(3) . ?
C39_1 C40_1 1.531(3) . ?
Sb1_2 C30_2 2.1748(18) . ?
Sb1_2 Ga1_2 2.5973(3) . ?
Ga1_2 N2_2 1.9485(16) . ?
Ga1_2 N1_2 1.9571(15) . ?
Ga1_2 Cl1_2 2.2250(5) . ?
N1_2 C1_2 1.336(2) . ?
N1_2 C6_2 1.447(2) . ?
N2_2 C3_2 1.336(2) . ?
N2_2 C18_2 1.449(2) . ?
C1_2 C2_2 1.398(3) . ?
C1_2 C4_2 1.509(3) . ?
C2_2 C3_2 1.403(3) . ?
C3_2 C5_2 1.510(3) . ?
C6_2 C7_2 1.406(3) . ?
C6_2 C11_2 1.407(3) . ?
C7_2 C8_2 1.398(3) . ?
C7_2 C12_2 1.517(3) . ?
C8_2 C9_2 1.381(3) . ?
C9_2 C10_2 1.373(3) . ?
C10_2 C11_2 1.396(3) . ?
C11_2 C15_2 1.510(3) . ?
C12_2 C14_2 1.525(3) . ?
C12_2 C13_2 1.532(3) . ?
C15_2 C17_2 1.526(4) . ?
C15_2 C16_2 1.539(3) . ?
C18_2 C19_2 1.405(3) . ?
C18_2 C23_2 1.406(3) . ?
C19_2 C20_2 1.395(3) . ?
C19_2 C24_2 1.519(3) . ?
C20_2 C21_2 1.383(4) . ?
C21_2 C22_2 1.373(4) . ?
C22_2 C23_2 1.399(3) . ?
C23_2 C27_2 1.517(3) . ?
C24_2 C26_2 1.524(3) . ?
C24_2 C25_2 1.529(4) . ?
C27_2 C28_2 1.532(3) . ?
C27_2 C29_2 1.535(4) . ?
C30_2 C31_2 1.410(3) . ?
C30_2 C35_2 1.411(3) . ?
C31_2 C32_2 1.399(3) . ?
C31_2 C36_2 1.519(3) . ?
C32_2 C33_2 1.372(4) . ?
C33_2 C34_2 1.381(4) . ?
C34_2 C35_2 1.400(3) . ?
C35_2 C39_2 1.518(3) . ?
C36_2 C38_2 1.530(3) . ?
C36_2 C37_2 1.532(3) . ?
C39_2 C40_2 1.528(3) . ?
C39_2 C41_2 1.535(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30_1 Sb1_1 Ga1_1 100.86(5) . . ?
N1_1 Ga1_1 N2_1 96.34(7) . . ?
N1_1 Ga1_1 Cl1_1 101.76(5) . . ?
N2_1 Ga1_1 Cl1_1 103.56(5) . . ?
N1_1 Ga1_1 Sb1_1 119.58(4) . . ?
N2_1 Ga1_1 Sb1_1 112.20(5) . . ?
Cl1_1 Ga1_1 Sb1_1 119.878(15) . . ?
C1_1 N1_1 C6_1 120.62(16) . . ?
C1_1 N1_1 Ga1_1 117.51(12) . . ?
C6_1 N1_1 Ga1_1 121.65(12) . . ?
C3_1 N2_1 C18_1 121.16(15) . . ?
C3_1 N2_1 Ga1_1 117.81(13) . . ?
C18_1 N2_1 Ga1_1 120.80(12) . . ?
N1_1 C1_1 C2_1 123.05(18) . . ?
N1_1 C1_1 C4_1 119.40(17) . . ?
C2_1 C1_1 C4_1 117.55(17) . . ?
C3_1 C2_1 C1_1 128.24(18) . . ?
N2_1 C3_1 C2_1 123.60(17) . . ?
N2_1 C3_1 C5_1 119.32(19) . . ?
C2_1 C3_1 C5_1 117.08(18) . . ?
C7_1 C6_1 C11_1 121.41(17) . . ?
C7_1 C6_1 N1_1 120.74(16) . . ?
C11_1 C6_1 N1_1 117.83(17) . . ?
C6_1 C7_1 C8_1 117.96(19) . . ?
C6_1 C7_1 C12_1 123.10(16) . . ?
C8_1 C7_1 C12_1 118.94(19) . . ?
C9_1 C8_1 C7_1 121.0(2) . . ?
C10_1 C9_1 C8_1 120.47(19) . . ?
C9_1 C10_1 C11_1 120.8(2) . . ?
C10_1 C11_1 C6_1 118.4(2) . . ?
C10_1 C11_1 C15_1 120.30(19) . . ?
C6_1 C11_1 C15_1 121.33(18) . . ?
C7_1 C12_1 C14_1 111.84(17) . . ?
C7_1 C12_1 C13_1 110.89(17) . . ?
C14_1 C12_1 C13_1 109.92(17) . . ?
C11_1 C15_1 C17_1 112.4(2) . . ?
C11_1 C15_1 C16_1 112.4(3) . . ?
C17_1 C15_1 C16_1 110.0(2) . . ?
C19_1 C18_1 C23_1 120.3(2) . . ?
C19_1 C18_1 N2_1 120.11(16) . . ?
C23_1 C18_1 N2_1 119.50(19) . . ?
C20_1 C19_1 C18_1 118.41(19) . . ?
C20_1 C19_1 C24_1 118.69(19) . . ?
C18_1 C19_1 C24_1 122.90(17) . . ?
C21_1 C20_1 C19_1 121.6(2) . . ?
C22_1 C21_1 C20_1 119.5(2) . . ?
C21_1 C22_1 C23_1 121.5(2) . . ?
C22_1 C23_1 C18_1 118.6(2) . . ?
C22_1 C23_1 C27_1 119.3(2) . . ?
C18_1 C23_1 C27_1 122.1(2) . . ?
C19_1 C24_1 C26_1 110.87(17) . . ?
C19_1 C24_1 C25_1 111.54(17) . . ?
C26_1 C24_1 C25_1 109.98(17) . . ?
C23_1 C27_1 C28_1 111.5(3) . . ?
C23_1 C27_1 C29_1 110.8(4) . . ?
C28_1 C27_1 C29_1 109.9(3) . . ?
C35_1 C30_1 C31_1 120.39(17) . . ?
C35_1 C30_1 Sb1_1 118.58(13) . . ?
C31_1 C30_1 Sb1_1 120.85(14) . . ?
C32_1 C31_1 C30_1 118.28(19) . . ?
C32_1 C31_1 C36_1 119.70(18) . . ?
C30_1 C31_1 C36_1 122.00(17) . . ?
C33_1 C32_1 C31_1 121.5(2) . . ?
C34_1 C33_1 C32_1 119.79(19) . . ?
C33_1 C34_1 C35_1 121.1(2) . . ?
C34_1 C35_1 C30_1 118.93(18) . . ?
C34_1 C35_1 C39_1 118.84(18) . . ?
C30_1 C35_1 C39_1 122.20(16) . . ?
C31_1 C36_1 C37_1 114.29(19) . . ?
C31_1 C36_1 C38_1 111.00(18) . . ?
C37_1 C36_1 C38_1 109.07(18) . . ?
C35_1 C39_1 C41_1 113.89(17) . . ?
C35_1 C39_1 C40_1 110.24(16) . . ?
C41_1 C39_1 C40_1 110.08(17) . . ?
C30_2 Sb1_2 Ga1_2 102.16(5) . . ?
N2_2 Ga1_2 N1_2 96.02(6) . . ?
N2_2 Ga1_2 Cl1_2 103.91(5) . . ?
N1_2 Ga1_2 Cl1_2 102.57(5) . . ?
N2_2 Ga1_2 Sb1_2 115.89(5) . . ?
N1_2 Ga1_2 Sb1_2 113.52(5) . . ?
Cl1_2 Ga1_2 Sb1_2 121.268(17) . . ?
C1_2 N1_2 C6_2 119.58(15) . . ?
C1_2 N1_2 Ga1_2 118.38(13) . . ?
C6_2 N1_2 Ga1_2 121.71(11) . . ?
C3_2 N2_2 C18_2 120.00(16) . . ?
C3_2 N2_2 Ga1_2 118.37(13) . . ?
C18_2 N2_2 Ga1_2 121.54(12) . . ?
N1_2 C1_2 C2_2 123.86(17) . . ?
N1_2 C1_2 C4_2 119.35(18) . . ?
C2_2 C1_2 C4_2 116.79(17) . . ?
C1_2 C2_2 C3_2 128.05(17) . . ?
N2_2 C3_2 C2_2 123.59(18) . . ?
N2_2 C3_2 C5_2 119.57(17) . . ?
C2_2 C3_2 C5_2 116.84(17) . . ?
C7_2 C6_2 C11_2 121.12(18) . . ?
C7_2 C6_2 N1_2 118.48(16) . . ?
C11_2 C6_2 N1_2 120.39(17) . . ?
C8_2 C7_2 C6_2 118.02(19) . . ?
C8_2 C7_2 C12_2 120.09(18) . . ?
C6_2 C7_2 C12_2 121.89(17) . . ?
C9_2 C8_2 C7_2 121.3(2) . . ?
C10_2 C9_2 C8_2 119.8(2) . . ?
C9_2 C10_2 C11_2 121.6(2) . . ?
C10_2 C11_2 C6_2 118.01(19) . . ?
C10_2 C11_2 C15_2 118.55(19) . . ?
C6_2 C11_2 C15_2 123.42(18) . . ?
C7_2 C12_2 C14_2 112.90(18) . . ?
C7_2 C12_2 C13_2 111.70(19) . . ?
C14_2 C12_2 C13_2 110.48(18) . . ?
C11_2 C15_2 C17_2 110.0(2) . . ?
C11_2 C15_2 C16_2 112.3(2) . . ?
C17_2 C15_2 C16_2 110.0(2) . . ?
C19_2 C18_2 C23_2 121.34(18) . . ?
C19_2 C18_2 N2_2 118.63(17) . . ?
C23_2 C18_2 N2_2 120.02(18) . . ?
C20_2 C19_2 C18_2 118.3(2) . . ?
C20_2 C19_2 C24_2 119.4(2) . . ?
C18_2 C19_2 C24_2 122.35(17) . . ?
C21_2 C20_2 C19_2 121.1(2) . . ?
C22_2 C21_2 C20_2 119.8(2) . . ?
C21_2 C22_2 C23_2 121.8(2) . . ?
C22_2 C23_2 C18_2 117.7(2) . . ?
C22_2 C23_2 C27_2 119.5(2) . . ?
C18_2 C23_2 C27_2 122.85(17) . . ?
C19_2 C24_2 C26_2 112.8(2) . . ?
C19_2 C24_2 C25_2 111.1(2) . . ?
C26_2 C24_2 C25_2 109.2(2) . . ?
C23_2 C27_2 C28_2 111.9(2) . . ?
C23_2 C27_2 C29_2 110.33(19) . . ?
C28_2 C27_2 C29_2 110.8(2) . . ?
C31_2 C30_2 C35_2 120.60(18) . . ?
C31_2 C30_2 Sb1_2 120.32(15) . . ?
C35_2 C30_2 Sb1_2 118.70(15) . . ?
C32_2 C31_2 C30_2 118.7(2) . . ?
C32_2 C31_2 C36_2 119.0(2) . . ?
C30_2 C31_2 C36_2 122.22(18) . . ?
C33_2 C32_2 C31_2 121.0(2) . . ?
C32_2 C33_2 C34_2 120.2(2) . . ?
C33_2 C34_2 C35_2 121.4(2) . . ?
C34_2 C35_2 C30_2 118.0(2) . . ?
C34_2 C35_2 C39_2 119.2(2) . . ?
C30_2 C35_2 C39_2 122.81(18) . . ?
C31_2 C36_2 C38_2 114.1(2) . . ?
C31_2 C36_2 C37_2 110.46(18) . . ?
C38_2 C36_2 C37_2 110.1(2) . . ?
C35_2 C39_2 C40_2 111.0(2) . . ?
C35_2 C39_2 C41_2 113.5(2) . . ?
C40_2 C39_2 C41_2 109.6(2) . . ?

_refine_diff_density_max         2.201
_refine_diff_density_min         -3.789
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_ch_392m

_database_code_depnum_ccdc_archive 'CCDC 2006142'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H78 B Cl Ga N4 O Sb'
_chemical_formula_weight         1048.94

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   19.112(3)
_cell_length_b                   13.617(2)
_cell_length_c                   21.170(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.737(3)
_cell_angle_gamma                90
_cell_volume                     5430.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.06

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.083
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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 II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            170987
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         30.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16905
_reflns_number_gt                12697
_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 APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_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. The Sb--H hydrogen was located in the residual
 electron density at site with realistic bond angles. However the bond length
 was rather short (1.63 Å) even after refinement. Thus the Sb--H bond
 length was restrained to be equal to 1.7 Å (DFIX). Otherwise this 
 hydrogen atom was refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+3.5586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16905
_refine_ls_number_parameters     599
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Sb1 Sb 0.31439(2) 0.65503(2) 0.06509(2) 0.01926(4) Uani 1 1 d D . . . .
Ga1 Ga 0.20338(2) 0.54289(2) 0.06643(2) 0.01284(5) Uani 1 1 d . . . . .
Cl1 Cl 0.11253(3) 0.61200(4) 0.10074(2) 0.02508(11) Uani 1 1 d . . . . .
O1 O 0.26783(7) 0.77791(10) 0.08795(7) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.21682(8) 0.41892(11) 0.11330(7) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.16987(8) 0.48741(11) -0.01753(7) 0.0133(3) Uani 1 1 d . . . . .
N3 N 0.35979(8) 0.86223(11) 0.17190(7) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.25810(8) 0.94527(11) 0.13136(7) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.18140(10) 0.33920(14) 0.08929(9) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.13979(10) 0.33471(14) 0.02785(9) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.109335 0.279325 0.019948 0.021 Uiso 1 1 calc R U . . .
C3 C 0.13707(10) 0.40032(14) -0.02304(9) 0.0161(4) Uani 1 1 d . . . . .
C4 C 0.18380(11) 0.24634(14) 0.12840(10) 0.0212(4) Uani 1 1 d . . . . .
H4A H 0.190591 0.189823 0.101427 0.032 Uiso 1 1 calc R U . . .
H4B H 0.139068 0.238865 0.144723 0.032 Uiso 1 1 calc R U . . .
H4C H 0.223289 0.249982 0.164477 0.032 Uiso 1 1 calc R U . . .
C5 C 0.09543(11) 0.36978(16) -0.08720(10) 0.0234(4) Uani 1 1 d . . . . .
H5A H 0.123833 0.382124 -0.120826 0.035 Uiso 1 1 calc R U . . .
H5B H 0.051315 0.407777 -0.096140 0.035 Uiso 1 1 calc R U . . .
H5C H 0.084148 0.299654 -0.086220 0.035 Uiso 1 1 calc R U . . .
C6 C 0.26022(10) 0.41578(13) 0.17651(9) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.33446(10) 0.40435(14) 0.18083(9) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.37585(11) 0.39848(15) 0.24181(10) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.425755 0.390103 0.245823 0.026 Uiso 1 1 calc R U . . .
C9 C 0.34528(11) 0.40466(16) 0.29636(10) 0.0238(4) Uani 1 1 d . . . . .
H9 H 0.374072 0.399311 0.337446 0.029 Uiso 1 1 calc R U . . .
C10 C 0.27306(11) 0.41859(16) 0.29127(10) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.252897 0.424256 0.329164 0.026 Uiso 1 1 calc R U . . .
C11 C 0.22884(10) 0.42456(14) 0.23160(9) 0.0175(4) Uani 1 1 d . . . . .
C12 C 0.36916(10) 0.39217(15) 0.12161(10) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.339046 0.427501 0.085444 0.024 Uiso 1 1 calc R U . . .
C13 C 0.37063(13) 0.28377(17) 0.10329(12) 0.0319(5) Uani 1 1 d . . . . .
H13A H 0.322006 0.258277 0.094429 0.048 Uiso 1 1 calc R U . . .
H13B H 0.398166 0.246744 0.138727 0.048 Uiso 1 1 calc R U . . .
H13C H 0.392664 0.276758 0.064962 0.048 Uiso 1 1 calc R U . . .
C14 C 0.44409(11) 0.43549(17) 0.12937(12) 0.0275(5) Uani 1 1 d . . . . .
H14A H 0.460297 0.435107 0.087862 0.041 Uiso 1 1 calc R U . . .
H14B H 0.476456 0.395953 0.160140 0.041 Uiso 1 1 calc R U . . .
H14C H 0.443454 0.503122 0.145089 0.041 Uiso 1 1 calc R U . . .
C15 C 0.14960(11) 0.43823(17) 0.23047(10) 0.0227(4) Uani 1 1 d . . . . .
H15 H 0.125202 0.436886 0.184801 0.027 Uiso 1 1 calc R U . . .
C16 C 0.11910(13) 0.3546(2) 0.26662(11) 0.0360(6) Uani 1 1 d . . . . .
H16A H 0.067433 0.361739 0.261695 0.054 Uiso 1 1 calc R U . . .
H16B H 0.139855 0.357693 0.312189 0.054 Uiso 1 1 calc R U . . .
H16C H 0.130592 0.291250 0.248967 0.054 Uiso 1 1 calc R U . . .
C17 C 0.13420(12) 0.53740(19) 0.25940(11) 0.0320(5) Uani 1 1 d . . . . .
H17A H 0.155050 0.590187 0.237172 0.048 Uiso 1 1 calc R U . . .
H17B H 0.154938 0.538411 0.305019 0.048 Uiso 1 1 calc R U . . .
H17C H 0.082751 0.547050 0.254526 0.048 Uiso 1 1 calc R U . . .
C18 C 0.18428(10) 0.53908(14) -0.07350(9) 0.0158(4) Uani 1 1 d . . . . .
C19 C 0.24232(11) 0.50806(15) -0.10177(10) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.25814(12) 0.56101(17) -0.15380(10) 0.0258(5) Uani 1 1 d . . . . .
H20 H 0.296338 0.540286 -0.174071 0.031 Uiso 1 1 calc R U . . .
C21 C 0.21942(12) 0.64309(17) -0.17657(10) 0.0273(5) Uani 1 1 d . . . . .
H21 H 0.231303 0.678658 -0.211886 0.033 Uiso 1 1 calc R U . . .
C22 C 0.16337(12) 0.67328(16) -0.14781(10) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.137218 0.730108 -0.163477 0.030 Uiso 1 1 calc R U . . .
C23 C 0.14437(10) 0.62196(15) -0.09618(9) 0.0185(4) Uani 1 1 d . . . . .
C24 C 0.28832(12) 0.42010(17) -0.07773(11) 0.0282(5) Uani 1 1 d . . . . .
H24 H 0.271316 0.393699 -0.038924 0.034 Uiso 1 1 calc R U . . .
C25 C 0.28174(14) 0.33811(18) -0.12797(14) 0.0388(6) Uani 1 1 d . . . . .
H25A H 0.231973 0.317794 -0.138985 0.058 Uiso 1 1 calc R U . . .
H25B H 0.310733 0.281871 -0.110546 0.058 Uiso 1 1 calc R U . . .
H25C H 0.298289 0.362215 -0.166494 0.058 Uiso 1 1 calc R U . . .
C26 C 0.36648(13) 0.44933(19) -0.05813(12) 0.0360(6) Uani 1 1 d . . . . .
H26A H 0.385304 0.471294 -0.096035 0.054 Uiso 1 1 calc R U . . .
H26B H 0.393794 0.392601 -0.039103 0.054 Uiso 1 1 calc R U . . .
H26C H 0.370287 0.502776 -0.026732 0.054 Uiso 1 1 calc R U . . .
C27 C 0.08007(11) 0.65581(17) -0.06844(10) 0.0243(4) Uani 1 1 d . . . . .
H27 H 0.073579 0.609607 -0.033173 0.029 Uiso 1 1 calc R U . . .
C28 C 0.01310(12) 0.6511(2) -0.11970(12) 0.0407(6) Uani 1 1 d . . . . .
H28A H 0.017491 0.697585 -0.154148 0.061 Uiso 1 1 calc R U . . .
H28B H -0.028428 0.668205 -0.100429 0.061 Uiso 1 1 calc R U . . .
H28C H 0.007435 0.584441 -0.137301 0.061 Uiso 1 1 calc R U . . .
C29 C 0.09086(15) 0.75924(18) -0.03981(13) 0.0372(6) Uani 1 1 d . . . . .
H29A H 0.096816 0.806082 -0.073648 0.056 Uiso 1 1 calc R U . . .
H29B H 0.133324 0.760015 -0.006581 0.056 Uiso 1 1 calc R U . . .
H29C H 0.049355 0.777738 -0.020905 0.056 Uiso 1 1 calc R U . . .
C30 C 0.36051(10) 0.95512(14) 0.20093(9) 0.0172(4) Uani 1 1 d . . . . .
H30 H 0.397577 0.979554 0.232646 0.021 Uiso 1 1 calc R U . . .
C31 C 0.30066(10) 1.00435(14) 0.17700(9) 0.0174(4) Uani 1 1 d . . . . .
H31 H 0.289093 1.068760 0.189074 0.021 Uiso 1 1 calc R U . . .
C32 C 0.42007(10) 0.79824(13) 0.18354(9) 0.0142(3) Uani 1 1 d . . . . .
C33 C 0.43082(10) 0.74052(14) 0.23926(9) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.48986(11) 0.67818(14) 0.24961(10) 0.0207(4) Uani 1 1 d . . . . .
H34 H 0.498501 0.638870 0.287193 0.025 Uiso 1 1 calc R U . . .
C35 C 0.53568(11) 0.67318(15) 0.20580(11) 0.0225(4) Uani 1 1 d . . . . .
H35 H 0.575805 0.631006 0.213741 0.027 Uiso 1 1 calc R U . . .
C36 C 0.52360(10) 0.72930(15) 0.15020(10) 0.0188(4) Uani 1 1 d . . . . .
H36 H 0.555124 0.724155 0.120136 0.023 Uiso 1 1 calc R U . . .
C37 C 0.46577(10) 0.79312(13) 0.13795(9) 0.0148(4) Uani 1 1 d . . . . .
C38 C 0.37696(11) 0.74082(15) 0.28463(9) 0.0188(4) Uani 1 1 d . . . . .
H38 H 0.356624 0.808482 0.284593 0.023 Uiso 1 1 calc R U . . .
C39 C 0.31608(12) 0.67008(16) 0.25969(12) 0.0277(5) Uani 1 1 d . . . . .
H39A H 0.290333 0.694124 0.218627 0.042 Uiso 1 1 calc R U . . .
H39B H 0.283551 0.666192 0.290772 0.042 Uiso 1 1 calc R U . . .
H39C H 0.335443 0.604735 0.253752 0.042 Uiso 1 1 calc R U . . .
C40 C 0.40861(13) 0.71456(19) 0.35395(11) 0.0320(5) Uani 1 1 d . . . . .
H40A H 0.423012 0.645404 0.356214 0.048 Uiso 1 1 calc R U . . .
H40B H 0.372963 0.725394 0.381496 0.048 Uiso 1 1 calc R U . . .
H40C H 0.450092 0.756079 0.368473 0.048 Uiso 1 1 calc R U . . .
C41 C 0.45147(10) 0.85345(14) 0.07654(9) 0.0170(4) Uani 1 1 d . . . . .
H41 H 0.399031 0.851973 0.061214 0.020 Uiso 1 1 calc R U . . .
C42 C 0.47251(11) 0.96189(15) 0.08813(10) 0.0234(4) Uani 1 1 d . . . . .
H42A H 0.458440 0.999136 0.048407 0.035 Uiso 1 1 calc R U . . .
H42B H 0.524026 0.966696 0.101704 0.035 Uiso 1 1 calc R U . . .
H42C H 0.448478 0.988876 0.121669 0.035 Uiso 1 1 calc R U . . .
C43 C 0.48657(12) 0.81168(17) 0.02244(10) 0.0262(5) Uani 1 1 d . . . . .
H43A H 0.474046 0.742169 0.016103 0.039 Uiso 1 1 calc R U . . .
H43B H 0.538232 0.818175 0.033814 0.039 Uiso 1 1 calc R U . . .
H43C H 0.469884 0.847977 -0.017225 0.039 Uiso 1 1 calc R U . . .
C44 C 0.19670(10) 0.98399(13) 0.09077(9) 0.0155(4) Uani 1 1 d . . . . .
C45 C 0.13232(10) 0.99226(14) 0.11384(10) 0.0181(4) Uani 1 1 d . . . . .
C46 C 0.07464(11) 1.03464(15) 0.07394(11) 0.0236(4) Uani 1 1 d . . . . .
H46 H 0.030981 1.042522 0.089154 0.028 Uiso 1 1 calc R U . . .
C47 C 0.07985(11) 1.06532(15) 0.01276(11) 0.0246(5) Uani 1 1 d . . . . .
H47 H 0.039950 1.093827 -0.013762 0.030 Uiso 1 1 calc R U . . .
C48 C 0.14308(11) 1.05455(15) -0.00990(10) 0.0229(4) Uani 1 1 d . . . . .
H48 H 0.145893 1.074631 -0.052372 0.027 Uiso 1 1 calc R U . . .
C49 C 0.20288(11) 1.01472(15) 0.02847(9) 0.0188(4) Uani 1 1 d . . . . .
C50 C 0.12408(11) 0.95473(15) 0.17973(10) 0.0226(4) Uani 1 1 d . . . . .
H50 H 0.171438 0.929483 0.200826 0.027 Uiso 1 1 calc R U . . .
C51 C 0.07218(17) 0.8687(2) 0.17386(14) 0.0474(7) Uani 1 1 d . . . . .
H51A H 0.025040 0.891145 0.153413 0.071 Uiso 1 1 calc R U . . .
H51B H 0.069590 0.842952 0.216627 0.071 Uiso 1 1 calc R U . . .
H51C H 0.088585 0.816872 0.147781 0.071 Uiso 1 1 calc R U . . .
C52 C 0.10214(18) 1.0347(2) 0.22267(13) 0.0494(8) Uani 1 1 d . . . . .
H52A H 0.136890 1.088266 0.226713 0.074 Uiso 1 1 calc R U . . .
H52B H 0.100153 1.007399 0.265153 0.074 Uiso 1 1 calc R U . . .
H52C H 0.055258 1.060059 0.203786 0.074 Uiso 1 1 calc R U . . .
C53 C 0.27207(11) 1.00549(18) 0.00229(10) 0.0263(5) Uani 1 1 d . . . . .
H53 H 0.310409 0.988198 0.038865 0.032 Uiso 1 1 calc R U . . .
C54 C 0.26781(14) 0.92344(18) -0.04698(12) 0.0344(6) Uani 1 1 d . . . . .
H54A H 0.229804 0.937838 -0.083005 0.052 Uiso 1 1 calc R U . . .
H54B H 0.257736 0.861153 -0.027128 0.052 Uiso 1 1 calc R U . . .
H54C H 0.313147 0.918468 -0.062537 0.052 Uiso 1 1 calc R U . . .
C55 C 0.29266(14) 1.1026(2) -0.02628(12) 0.0374(6) Uani 1 1 d . . . . .
H55A H 0.339212 1.095647 -0.039344 0.056 Uiso 1 1 calc R U . . .
H55B H 0.294813 1.154722 0.005934 0.056 Uiso 1 1 calc R U . . .
H55C H 0.257108 1.119622 -0.063692 0.056 Uiso 1 1 calc R U . . .
B1 B 0.29394(11) 0.85263(16) 0.12679(10) 0.0143(4) Uani 1 1 d . . . . .
H1 H 0.348(3) 0.616(4) 0.1398(14) 0.19(2) Uiso 1 1 d 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
Sb1 O1 1.9929(14) . ?
Sb1 Ga1 2.6181(4) . ?
Ga1 N2 1.9378(15) . ?
Ga1 N1 1.9530(16) . ?
Ga1 Cl1 2.2032(6) . ?
O1 B1 1.350(2) . ?
N1 C1 1.334(2) . ?
N1 C6 1.451(2) . ?
N2 C3 1.337(2) . ?
N2 C18 1.444(2) . ?
N3 C30 1.405(2) . ?
N3 C32 1.432(2) . ?
N3 B1 1.451(3) . ?
N4 C31 1.406(2) . ?
N4 C44 1.433(2) . ?
N4 B1 1.447(3) . ?
C1 C2 1.407(3) . ?
C1 C4 1.508(3) . ?
C2 C3 1.394(3) . ?
C3 C5 1.512(3) . ?
C6 C11 1.404(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.523(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.398(3) . ?
C11 C15 1.522(3) . ?
C12 C13 1.528(3) . ?
C12 C14 1.532(3) . ?
C15 C17 1.532(3) . ?
C15 C16 1.540(3) . ?
C18 C23 1.401(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.522(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.396(3) . ?
C23 C27 1.520(3) . ?
C24 C25 1.532(3) . ?
C24 C26 1.534(3) . ?
C27 C28 1.533(3) . ?
C27 C29 1.534(3) . ?
C30 C31 1.348(3) . ?
C32 C33 1.403(3) . ?
C32 C37 1.409(3) . ?
C33 C34 1.399(3) . ?
C33 C38 1.522(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.395(3) . ?
C37 C41 1.523(3) . ?
C38 C40 1.532(3) . ?
C38 C39 1.534(3) . ?
C41 C43 1.531(3) . ?
C41 C42 1.539(3) . ?
C44 C45 1.403(3) . ?
C44 C49 1.408(3) . ?
C45 C46 1.395(3) . ?
C45 C50 1.519(3) . ?
C46 C47 1.380(3) . ?
C47 C48 1.381(3) . ?
C48 C49 1.395(3) . ?
C49 C53 1.523(3) . ?
C50 C52 1.523(3) . ?
C50 C51 1.526(3) . ?
C53 C54 1.521(3) . ?
C53 C55 1.533(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 Ga1 95.23(4) . . ?
N2 Ga1 N1 97.10(6) . . ?
N2 Ga1 Cl1 108.20(5) . . ?
N1 Ga1 Cl1 104.18(5) . . ?
N2 Ga1 Sb1 111.11(5) . . ?
N1 Ga1 Sb1 118.19(5) . . ?
Cl1 Ga1 Sb1 116.08(2) . . ?
B1 O1 Sb1 130.29(13) . . ?
C1 N1 C6 120.10(15) . . ?
C1 N1 Ga1 119.69(13) . . ?
C6 N1 Ga1 119.98(12) . . ?
C3 N2 C18 120.81(15) . . ?
C3 N2 Ga1 120.20(13) . . ?
C18 N2 Ga1 118.90(12) . . ?
C30 N3 C32 121.62(15) . . ?
C30 N3 B1 108.18(15) . . ?
C32 N3 B1 129.88(16) . . ?
C31 N4 C44 121.44(15) . . ?
C31 N4 B1 108.64(15) . . ?
C44 N4 B1 129.05(15) . . ?
N1 C1 C2 123.98(17) . . ?
N1 C1 C4 120.47(17) . . ?
C2 C1 C4 115.55(17) . . ?
C3 C2 C1 128.92(18) . . ?
N2 C3 C2 123.06(17) . . ?
N2 C3 C5 119.34(17) . . ?
C2 C3 C5 117.60(17) . . ?
C11 C6 C7 121.35(17) . . ?
C11 C6 N1 120.38(16) . . ?
C7 C6 N1 118.27(16) . . ?
C8 C7 C6 118.09(18) . . ?
C8 C7 C12 119.78(18) . . ?
C6 C7 C12 122.02(17) . . ?
C9 C8 C7 121.01(19) . . ?
C10 C9 C8 120.12(19) . . ?
C9 C10 C11 121.50(19) . . ?
C10 C11 C6 117.89(18) . . ?
C10 C11 C15 117.96(18) . . ?
C6 C11 C15 124.14(17) . . ?
C7 C12 C13 110.09(17) . . ?
C7 C12 C14 113.52(17) . . ?
C13 C12 C14 110.02(17) . . ?
C11 C15 C17 111.07(18) . . ?
C11 C15 C16 111.17(19) . . ?
C17 C15 C16 109.78(19) . . ?
C23 C18 C19 121.15(18) . . ?
C23 C18 N2 120.36(17) . . ?
C19 C18 N2 118.35(17) . . ?
C20 C19 C18 118.18(19) . . ?
C20 C19 C24 118.81(18) . . ?
C18 C19 C24 123.01(18) . . ?
C21 C20 C19 121.3(2) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C18 118.23(19) . . ?
C22 C23 C27 119.00(19) . . ?
C18 C23 C27 122.73(18) . . ?
C19 C24 C25 111.5(2) . . ?
C19 C24 C26 111.6(2) . . ?
C25 C24 C26 109.80(18) . . ?
C23 C27 C28 110.27(18) . . ?
C23 C27 C29 111.57(19) . . ?
C28 C27 C29 111.0(2) . . ?
C31 C30 N3 109.78(16) . . ?
C30 C31 N4 109.21(16) . . ?
C33 C32 C37 121.90(17) . . ?
C33 C32 N3 118.99(17) . . ?
C37 C32 N3 119.08(16) . . ?
C34 C33 C32 118.10(18) . . ?
C34 C33 C38 121.08(17) . . ?
C32 C33 C38 120.69(17) . . ?
C35 C34 C33 120.73(18) . . ?
C34 C35 C36 120.56(19) . . ?
C35 C36 C37 120.85(18) . . ?
C36 C37 C32 117.83(17) . . ?
C36 C37 C41 121.12(17) . . ?
C32 C37 C41 121.04(17) . . ?
C33 C38 C40 113.84(17) . . ?
C33 C38 C39 109.63(17) . . ?
C40 C38 C39 109.68(17) . . ?
C37 C41 C43 113.58(17) . . ?
C37 C41 C42 112.16(16) . . ?
C43 C41 C42 109.86(17) . . ?
C45 C44 C49 121.32(18) . . ?
C45 C44 N4 119.90(17) . . ?
C49 C44 N4 118.78(17) . . ?
C46 C45 C44 118.17(19) . . ?
C46 C45 C50 120.09(18) . . ?
C44 C45 C50 121.73(18) . . ?
C47 C46 C45 121.2(2) . . ?
C46 C47 C48 119.98(19) . . ?
C47 C48 C49 121.2(2) . . ?
C48 C49 C44 118.09(19) . . ?
C48 C49 C53 119.77(18) . . ?
C44 C49 C53 122.14(18) . . ?
C45 C50 C52 112.92(19) . . ?
C45 C50 C51 110.51(19) . . ?
C52 C50 C51 110.9(2) . . ?
C54 C53 C49 111.16(19) . . ?
C54 C53 C55 110.54(18) . . ?
C49 C53 C55 111.6(2) . . ?
O1 B1 N4 124.60(17) . . ?
O1 B1 N3 131.22(18) . . ?
N4 B1 N3 104.19(16) . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_ch_353m

_database_code_depnum_ccdc_archive 'CCDC 2006141'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H60 Cl Ga N3 Sb Si2'
_chemical_formula_weight         805.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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                   9.861(3)
_cell_length_b                   19.979(6)
_cell_length_c                   20.390(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.101(14)
_cell_angle_gamma                90
_cell_volume                     3913(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8046
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      33.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.535
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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 II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            146299
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.446
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14916
_reflns_number_gt                10070
_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 APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_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. The Sb--H hydrogen atom was refined freely with
 the bond length restrained to 1.7Å (DFIX). The residual density maximum 
 that was intepreted as hydrogen atom was 1.5Å away form Sb and thus the
 existence of a hydrogen at the Sb should be confirmed by other means.
 Disorder:
 A SiMe3 groups is disordered over two posititons. The corresponding
 1,2 and 1,3 distances were restrained to be equal (SADI).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+3.0636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14916
_refine_ls_number_parameters     447
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sb1 Sb 0.36667(2) 0.24834(2) 0.73715(2) 0.02715(4) Uani 1 1 d D . . . .
Ga1 Ga 0.33357(2) 0.24982(2) 0.86266(2) 0.01241(4) Uani 1 1 d . . . . .
Cl1 Cl 0.11484(4) 0.24902(2) 0.87296(2) 0.02415(8) Uani 1 1 d . . . . .
Si2 Si 0.09302(5) 0.32719(2) 0.65086(2) 0.02174(10) Uani 1 1 d . . . . .
N1 N 0.41996(12) 0.17702(6) 0.92186(6) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.42213(12) 0.32253(6) 0.92013(6) 0.0136(2) Uani 1 1 d . . . . .
N3 N 0.16429(13) 0.25199(7) 0.68351(7) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.46236(15) 0.18744(8) 0.98763(7) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.46773(16) 0.25086(8) 1.01788(7) 0.0172(2) Uani 1 1 d . . . . .
H2 H 0.477317 0.251229 1.065297 0.021 Uiso 1 1 calc R U . . .
C3 C 0.46070(15) 0.31339(7) 0.98676(7) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.51332(19) 0.13035(8) 1.03507(8) 0.0225(3) Uani 1 1 d . . . . .
H4A H 0.540277 0.092796 1.009837 0.034 Uiso 1 1 calc R U . . .
H4B H 0.438843 0.116104 1.056643 0.034 Uiso 1 1 calc R U . . .
H4C H 0.593997 0.145010 1.069597 0.034 Uiso 1 1 calc R U . . .
C5 C 0.50384(18) 0.37291(8) 1.03191(8) 0.0210(3) Uani 1 1 d . . . . .
H5A H 0.578656 0.397034 1.017536 0.032 Uiso 1 1 calc R U . . .
H5B H 0.537073 0.357680 1.078471 0.032 Uiso 1 1 calc R U . . .
H5C H 0.423899 0.402774 1.029109 0.032 Uiso 1 1 calc R U . . .
C6 C 0.42847(15) 0.11143(7) 0.89330(7) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.33020(15) 0.06195(8) 0.89846(8) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.33810(17) 0.00070(8) 0.86615(8) 0.0203(3) Uani 1 1 d . . . . .
H8 H 0.272161 -0.033304 0.868717 0.024 Uiso 1 1 calc R U . . .
C9 C 0.43960(18) -0.01159(8) 0.83054(8) 0.0216(3) Uani 1 1 d . . . . .
H9 H 0.442354 -0.053422 0.808723 0.026 Uiso 1 1 calc R U . . .
C10 C 0.53698(17) 0.03732(8) 0.82686(8) 0.0199(3) Uani 1 1 d . . . . .
H10 H 0.607555 0.028332 0.803165 0.024 Uiso 1 1 calc R U . . .
C11 C 0.53331(15) 0.09955(8) 0.85732(8) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.21825(17) 0.07009(8) 0.93907(10) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.230024 0.115042 0.961209 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2323(2) 0.01631(10) 0.99422(11) 0.0335(4) Uani 1 1 d . . . . .
H13A H 0.209863 -0.027659 0.973260 0.050 Uiso 1 1 calc R U . . .
H13B H 0.167902 0.026367 1.023129 0.050 Uiso 1 1 calc R U . . .
H13C H 0.327958 0.015977 1.021382 0.050 Uiso 1 1 calc R U . . .
C14 C 0.07282(19) 0.06614(10) 0.89436(12) 0.0362(5) Uani 1 1 d . . . . .
H14A H 0.057572 0.104288 0.863338 0.054 Uiso 1 1 calc R U . . .
H14B H 0.004099 0.067226 0.922335 0.054 Uiso 1 1 calc R U . . .
H14C H 0.062854 0.024367 0.868524 0.054 Uiso 1 1 calc R U . . .
C15 C 0.64331(16) 0.15192(8) 0.85356(8) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.594520 0.196007 0.844871 0.022 Uiso 1 1 calc R U . . .
C16 C 0.74978(17) 0.15797(9) 0.92032(9) 0.0244(3) Uani 1 1 d . . . . .
H16A H 0.790603 0.113938 0.933663 0.037 Uiso 1 1 calc R U . . .
H16B H 0.703836 0.174663 0.954959 0.037 Uiso 1 1 calc R U . . .
H16C H 0.823364 0.189201 0.915270 0.037 Uiso 1 1 calc R U . . .
C17 C 0.71815(19) 0.14014(10) 0.79619(9) 0.0269(4) Uani 1 1 d . . . . .
H17A H 0.649173 0.136426 0.753399 0.040 Uiso 1 1 calc R U . . .
H17B H 0.772408 0.098681 0.804623 0.040 Uiso 1 1 calc R U . . .
H17C H 0.780599 0.177807 0.793949 0.040 Uiso 1 1 calc R U . . .
C18 C 0.44849(15) 0.38666(7) 0.89248(7) 0.0149(3) Uani 1 1 d . . . . .
C19 C 0.34955(16) 0.43790(8) 0.88523(8) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.38136(18) 0.49904(8) 0.85858(8) 0.0208(3) Uani 1 1 d . . . . .
H20 H 0.314652 0.534138 0.852113 0.025 Uiso 1 1 calc R U . . .
C21 C 0.50796(19) 0.50950(8) 0.84141(8) 0.0228(3) Uani 1 1 d . . . . .
H21 H 0.528089 0.551707 0.824368 0.027 Uiso 1 1 calc R U . . .
C22 C 0.60449(18) 0.45858(9) 0.84912(9) 0.0228(3) Uani 1 1 d . . . . .
H22 H 0.691147 0.466050 0.837383 0.027 Uiso 1 1 calc R U . . .
C23 C 0.57668(16) 0.39607(8) 0.87397(8) 0.0190(3) Uani 1 1 d . . . . .
C24 C 0.21093(16) 0.43002(8) 0.90505(9) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.211017 0.385835 0.928107 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1865(2) 0.48507(9) 0.95374(10) 0.0298(4) Uani 1 1 d . . . . .
H25A H 0.179034 0.528530 0.930922 0.045 Uiso 1 1 calc R U . . .
H25B H 0.264748 0.485976 0.993151 0.045 Uiso 1 1 calc R U . . .
H25C H 0.100128 0.475802 0.968199 0.045 Uiso 1 1 calc R U . . .
C26 C 0.09374(19) 0.42963(11) 0.84218(11) 0.0344(4) Uani 1 1 d . . . . .
H26A H 0.096795 0.471018 0.816762 0.052 Uiso 1 1 calc R U . . .
H26B H 0.004097 0.426536 0.855115 0.052 Uiso 1 1 calc R U . . .
H26C H 0.104706 0.391090 0.814109 0.052 Uiso 1 1 calc R U . . .
C27 C 0.68719(17) 0.34179(9) 0.88233(9) 0.0228(3) Uani 1 1 d . . . . .
H27 H 0.643856 0.298881 0.892427 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8086(2) 0.35713(11) 0.94131(10) 0.0335(4) Uani 1 1 d . . . . .
H28A H 0.880583 0.322756 0.944045 0.050 Uiso 1 1 calc R U . . .
H28B H 0.775760 0.357457 0.983208 0.050 Uiso 1 1 calc R U . . .
H28C H 0.847649 0.401051 0.934620 0.050 Uiso 1 1 calc R U . . .
C29 C 0.74023(18) 0.33150(10) 0.81776(10) 0.0278(4) Uani 1 1 d . . . . .
H29A H 0.662567 0.318050 0.780992 0.042 Uiso 1 1 calc R U . . .
H29B H 0.811643 0.296465 0.825293 0.042 Uiso 1 1 calc R U . . .
H29C H 0.780301 0.373411 0.805808 0.042 Uiso 1 1 calc R U . . .
Si1 Si 0.0961(9) 0.1758(5) 0.6542(5) 0.0206(8) Uani 0.49(3) 1 d D . P A 1
C30 C 0.1566(14) 0.1093(6) 0.7179(8) 0.054(2) Uani 0.49(3) 1 d D . P A 1
H30A H 0.100491 0.068894 0.705322 0.081 Uiso 0.49(3) 1 calc R U P A 1
H30B H 0.146575 0.124875 0.762142 0.081 Uiso 0.49(3) 1 calc R U P A 1
H30C H 0.254650 0.099190 0.719814 0.081 Uiso 0.49(3) 1 calc R U P A 1
C31 C -0.0976(11) 0.1784(10) 0.6396(9) 0.034(2) Uani 0.49(3) 1 d D . P A 1
H31A H -0.133661 0.215411 0.609126 0.051 Uiso 0.49(3) 1 calc R U P A 1
H31B H -0.124179 0.185033 0.682650 0.051 Uiso 0.49(3) 1 calc R U P A 1
H31C H -0.136570 0.136064 0.619456 0.051 Uiso 0.49(3) 1 calc R U P A 1
C32 C 0.1452(19) 0.1496(9) 0.5744(7) 0.040(3) Uani 0.49(3) 1 d D . P A 1
H32A H 0.127511 0.186511 0.541979 0.061 Uiso 0.49(3) 1 calc R U P A 1
H32B H 0.089628 0.110606 0.555429 0.061 Uiso 0.49(3) 1 calc R U P A 1
H32C H 0.244301 0.137868 0.584139 0.061 Uiso 0.49(3) 1 calc R U P A 1
Si1' Si 0.0793(12) 0.1753(5) 0.6610(5) 0.0239(10) Uani 0.51(3) 1 d D . P A 2
C30' C 0.111(2) 0.1143(5) 0.7321(6) 0.057(4) Uani 0.51(3) 1 d D . P A 2
H30E H 0.052282 0.074584 0.718999 0.085 Uiso 0.51(3) 1 calc R U P A 2
H30D H 0.086877 0.135062 0.771604 0.085 Uiso 0.51(3) 1 calc R U P A 2
H30F H 0.208812 0.101108 0.743088 0.085 Uiso 0.51(3) 1 calc R U P A 2
C31' C -0.1132(12) 0.1871(10) 0.6364(9) 0.035(2) Uani 0.51(3) 1 d D . P A 2
H31E H -0.137320 0.213451 0.594879 0.052 Uiso 0.51(3) 1 calc R U P A 2
H31D H -0.144437 0.210686 0.672466 0.052 Uiso 0.51(3) 1 calc R U P A 2
H31F H -0.158871 0.143296 0.629007 0.052 Uiso 0.51(3) 1 calc R U P A 2
C32' C 0.1420(18) 0.1383(8) 0.5894(8) 0.040(2) Uani 0.51(3) 1 d D . P A 2
H32E H 0.110327 0.165912 0.549117 0.048 Uiso 0.51(3) 1 calc R U P A 2
H32D H 0.104573 0.092864 0.580572 0.048 Uiso 0.51(3) 1 calc R U P A 2
H32F H 0.243919 0.136493 0.600763 0.048 Uiso 0.51(3) 1 calc R U P A 2
C33 C -0.0686(2) 0.34619(12) 0.68088(14) 0.0461(6) Uani 1 1 d . . . . .
H33A H -0.079292 0.394780 0.683883 0.069 Uiso 1 1 calc R U . . .
H33B H -0.061563 0.326123 0.725380 0.069 Uiso 1 1 calc R U . . .
H33C H -0.149528 0.327611 0.649097 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2143(2) 0.39916(10) 0.67518(12) 0.0367(5) Uani 1 1 d . . . . .
H34A H 0.295835 0.393120 0.655834 0.055 Uiso 1 1 calc R U . . .
H34B H 0.244218 0.401380 0.724360 0.055 Uiso 1 1 calc R U . . .
H34C H 0.166616 0.440813 0.658139 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0509(3) 0.32429(13) 0.55696(11) 0.0491(6) Uani 1 1 d . . . . .
H35A H 0.013156 0.367625 0.539005 0.074 Uiso 1 1 calc R U . . .
H35B H -0.018294 0.289183 0.541297 0.074 Uiso 1 1 calc R U . . .
H35C H 0.135633 0.314528 0.541258 0.074 Uiso 1 1 calc R U . . .
H1 H 0.432(3) 0.3260(9) 0.7386(14) 0.059 Uiso 1 1 d D 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
Sb1 N3 2.0482(14) . ?
Sb1 Ga1 2.6524(8) . ?
Ga1 N2 1.9450(13) . ?
Ga1 N1 1.9575(13) . ?
Ga1 Cl1 2.2141(7) . ?
Si2 N3 1.7268(15) . ?
Si2 C34 1.864(2) . ?
Si2 C35 1.866(2) . ?
Si2 C33 1.871(2) . ?
N1 C1 1.3276(19) . ?
N1 C6 1.4442(19) . ?
N2 C3 1.3377(19) . ?
N2 C18 1.4468(19) . ?
N3 Si1 1.716(11) . ?
N3 Si1' 1.757(11) . ?
C1 C2 1.405(2) . ?
C1 C4 1.506(2) . ?
C2 C3 1.396(2) . ?
C3 C5 1.505(2) . ?
C6 C7 1.405(2) . ?
C6 C11 1.417(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.531(2) . ?
C8 C9 1.385(2) . ?
C9 C10 1.384(2) . ?
C10 C11 1.394(2) . ?
C11 C15 1.522(2) . ?
C12 C14 1.517(3) . ?
C12 C13 1.539(3) . ?
C15 C16 1.524(2) . ?
C15 C17 1.536(2) . ?
C18 C19 1.399(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.519(2) . ?
C20 C21 1.387(2) . ?
C21 C22 1.378(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.519(2) . ?
C24 C26 1.519(3) . ?
C24 C25 1.537(2) . ?
C27 C28 1.524(3) . ?
C27 C29 1.537(2) . ?
Si1 C30 1.859(9) . ?
Si1 C31 1.865(10) . ?
Si1 C32 1.875(9) . ?
Si1' C32' 1.863(9) . ?
Si1' C31' 1.865(9) . ?
Si1' C30' 1.866(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sb1 Ga1 101.35(4) . . ?
N2 Ga1 N1 96.33(6) . . ?
N2 Ga1 Cl1 105.20(4) . . ?
N1 Ga1 Cl1 103.49(4) . . ?
N2 Ga1 Sb1 116.94(4) . . ?
N1 Ga1 Sb1 117.08(4) . . ?
Cl1 Ga1 Sb1 115.279(19) . . ?
N3 Si2 C34 112.83(9) . . ?
N3 Si2 C35 110.19(10) . . ?
C34 Si2 C35 106.10(11) . . ?
N3 Si2 C33 110.66(10) . . ?
C34 Si2 C33 107.40(11) . . ?
C35 Si2 C33 109.51(13) . . ?
C1 N1 C6 121.06(12) . . ?
C1 N1 Ga1 119.98(10) . . ?
C6 N1 Ga1 118.85(9) . . ?
C3 N2 C18 118.81(12) . . ?
C3 N2 Ga1 119.69(10) . . ?
C18 N2 Ga1 121.50(10) . . ?
Si1 N3 Si2 123.0(3) . . ?
Si2 N3 Si1' 122.0(3) . . ?
Si1 N3 Sb1 114.3(3) . . ?
Si2 N3 Sb1 119.94(7) . . ?
Si1' N3 Sb1 117.3(3) . . ?
N1 C1 C2 123.84(14) . . ?
N1 C1 C4 120.85(14) . . ?
C2 C1 C4 115.29(13) . . ?
C3 C2 C1 127.92(13) . . ?
N2 C3 C2 123.87(13) . . ?
N2 C3 C5 119.28(14) . . ?
C2 C3 C5 116.82(13) . . ?
C7 C6 C11 121.17(14) . . ?
C7 C6 N1 120.27(13) . . ?
C11 C6 N1 118.48(13) . . ?
C8 C7 C6 117.82(14) . . ?
C8 C7 C12 118.10(14) . . ?
C6 C7 C12 124.05(14) . . ?
C9 C8 C7 121.69(15) . . ?
C10 C9 C8 119.73(15) . . ?
C9 C10 C11 121.15(15) . . ?
C10 C11 C6 118.42(15) . . ?
C10 C11 C15 120.01(14) . . ?
C6 C11 C15 121.53(14) . . ?
C14 C12 C7 111.64(16) . . ?
C14 C12 C13 108.60(16) . . ?
C7 C12 C13 111.38(14) . . ?
C11 C15 C16 111.36(13) . . ?
C11 C15 C17 113.83(14) . . ?
C16 C15 C17 109.86(13) . . ?
C19 C18 C23 121.32(14) . . ?
C19 C18 N2 120.44(13) . . ?
C23 C18 N2 118.23(13) . . ?
C18 C19 C20 117.84(15) . . ?
C18 C19 C24 122.98(14) . . ?
C20 C19 C24 119.19(14) . . ?
C21 C20 C19 121.52(15) . . ?
C22 C21 C20 119.88(15) . . ?
C21 C22 C23 120.92(15) . . ?
C22 C23 C18 118.49(15) . . ?
C22 C23 C27 118.92(14) . . ?
C18 C23 C27 122.55(14) . . ?
C19 C24 C26 109.54(15) . . ?
C19 C24 C25 112.34(14) . . ?
C26 C24 C25 110.37(15) . . ?
C23 C27 C28 111.13(15) . . ?
C23 C27 C29 111.98(15) . . ?
C28 C27 C29 110.12(14) . . ?
N3 Si1 C30 110.6(6) . . ?
N3 Si1 C31 109.7(8) . . ?
C30 Si1 C31 106.6(6) . . ?
N3 Si1 C32 113.1(7) . . ?
C30 Si1 C32 107.5(6) . . ?
C31 Si1 C32 109.0(7) . . ?
N3 Si1' C32' 109.1(7) . . ?
N3 Si1' C31' 110.9(7) . . ?
C32' Si1' C31' 109.7(6) . . ?
N3 Si1' C30' 112.5(6) . . ?
C32' Si1' C30' 108.9(6) . . ?
C31' Si1' C30' 105.7(6) . . ?

_refine_diff_density_max         1.852
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.080

