# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1402163'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-08-24 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          389-390
_chemical_formula_moiety         'C32 H45 Ga N2 O1.77'
_chemical_formula_sum            'C32 H45 Ga N2 O1.77'
_chemical_formula_weight         555.74

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'
O O 0.0106 0.0060 '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'

_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                   12.0219(6)
_cell_length_b                   28.9891(13)
_cell_length_c                   8.9674(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.879(1)
_cell_angle_gamma                90
_cell_volume                     3087.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.33

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1185
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/4, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            24468
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.851
_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             5963
_reflns_number_gt                5115
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+1.7182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic phasing'
_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         5963
_refine_ls_number_parameters     409
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.012
_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
O2 O 0.71368(16) 0.70016(6) 0.5229(2) 0.0256(7) Uani 0.772(6) 1 d D . P A 1
H2 H 0.721(3) 0.7256(8) 0.478(3) 0.038 Uiso 0.772(6) 1 d D U P A 1
Ga1 Ga 0.68180(2) 0.64924(2) 0.41201(2) 0.01601(7) Uani 1 1 d D . . . .
H1 H 0.7048(11) 0.6908(11) 0.500(2) 0.024 Uiso 0.228(6) 1 d D U P A 2
O1 O 0.68788(12) 0.65522(5) 0.21281(16) 0.0274(3) Uani 1 1 d D . . . .
N1 N 0.53961(12) 0.62215(5) 0.43991(16) 0.0144(3) Uani 1 1 d D . . . .
N2 N 0.77583(13) 0.59866(5) 0.49676(17) 0.0173(3) Uani 1 1 d D . . . .
C1 C 0.41953(16) 0.57028(6) 0.5626(2) 0.0209(4) Uani 1 1 d . . . . .
H1A H 0.3687 0.5673 0.4666 0.031 Uiso 1 1 calc R U . . .
H1B H 0.3884 0.5927 0.6269 0.031 Uiso 1 1 calc R U . . .
H1C H 0.4276 0.5403 0.6136 0.031 Uiso 1 1 calc R U . . .
C2 C 0.53342(16) 0.58665(6) 0.5331(2) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.62745(16) 0.56285(6) 0.6062(2) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.6132 0.5413 0.6810 0.022 Uiso 1 1 calc R U . . .
C4 C 0.73975(16) 0.56653(6) 0.5838(2) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.82146(18) 0.53121(7) 0.6586(2) 0.0292(5) Uani 1 1 d . . . . .
H5A H 0.7867 0.5141 0.7336 0.044 Uiso 1 1 calc R U . . .
H5B H 0.8896 0.5467 0.7086 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8414 0.5098 0.5823 0.044 Uiso 1 1 calc R U . . .
C6 C 0.43841(15) 0.64322(6) 0.3609(2) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.30187(17) 0.64997(7) 0.1370(2) 0.0225(4) Uani 1 1 d . . . . .
H8 H 0.2733 0.6408 0.0366 0.027 Uiso 1 1 calc R U . . .
C9 C 0.24528(17) 0.68335(7) 0.2066(2) 0.0238(4) Uani 1 1 d . . . . .
H9 H 0.1780 0.6966 0.1546 0.029 Uiso 1 1 calc R U . . .
C10 C 0.28696(16) 0.69745(7) 0.3523(2) 0.0216(4) Uani 1 1 d . . . . .
H10 H 0.2485 0.7208 0.3983 0.026 Uiso 1 1 calc R U . . .
C11 C 0.38450(15) 0.67789(6) 0.4327(2) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.39990(16) 0.62954(6) 0.2115(2) 0.0177(4) Uani 1 1 d D U . . .
C12 C 0.4587(12) 0.5923(3) 0.1332(13) 0.0226(14) Uani 0.65(4) 1 d D U P B 1
H12 H 0.5342 0.5867 0.1947 0.027 Uiso 0.65(4) 1 calc R U P B 1
C13 C 0.3913(12) 0.5473(3) 0.1286(15) 0.0365(19) Uani 0.65(4) 1 d D U P B 1
H13A H 0.4309 0.5230 0.0819 0.055 Uiso 0.65(4) 1 calc R U P B 1
H13B H 0.3165 0.5519 0.0694 0.055 Uiso 0.65(4) 1 calc R U P B 1
H13C H 0.3833 0.5381 0.2316 0.055 Uiso 0.65(4) 1 calc R U P B 1
C14 C 0.4772(16) 0.6071(5) -0.0251(13) 0.031(2) Uani 0.65(4) 1 d D U P B 1
H14A H 0.5223 0.5837 -0.0674 0.046 Uiso 0.65(4) 1 calc R U P B 1
H14B H 0.5169 0.6367 -0.0191 0.046 Uiso 0.65(4) 1 calc R U P B 1
H14C H 0.4042 0.6103 -0.0901 0.046 Uiso 0.65(4) 1 calc R U P B 1
C12A C 0.464(2) 0.5938(5) 0.135(3) 0.023(2) Uani 0.35(4) 1 d D U P B 2
H12A H 0.5451 0.5957 0.1829 0.027 Uiso 0.35(4) 1 calc R U P B 2
C13A C 0.424(2) 0.5446(5) 0.159(2) 0.028(3) Uani 0.35(4) 1 d D U P B 2
H13D H 0.4336 0.5379 0.2670 0.042 Uiso 0.35(4) 1 calc R U P B 2
H13E H 0.4682 0.5227 0.1088 0.042 Uiso 0.35(4) 1 calc R U P B 2
H13F H 0.3442 0.5418 0.1156 0.042 Uiso 0.35(4) 1 calc R U P B 2
C14A C 0.461(3) 0.6013(10) -0.035(2) 0.030(3) Uani 0.35(4) 1 d D U P B 2
H14D H 0.3847 0.5964 -0.0880 0.045 Uiso 0.35(4) 1 calc R U P B 2
H14E H 0.5126 0.5795 -0.0734 0.045 Uiso 0.35(4) 1 calc R U P B 2
H14F H 0.4852 0.6329 -0.0534 0.045 Uiso 0.35(4) 1 calc R U P B 2
C15 C 0.42917(16) 0.69488(6) 0.5918(2) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.4944 0.6749 0.6338 0.023 Uiso 1 1 calc R U . . .
C16 C 0.47127(18) 0.74473(7) 0.5896(2) 0.0258(4) Uani 1 1 d . . . . .
H16A H 0.5274 0.7471 0.5215 0.039 Uiso 1 1 calc R U . . .
H16B H 0.5055 0.7538 0.6917 0.039 Uiso 1 1 calc R U . . .
H16C H 0.4078 0.7652 0.5542 0.039 Uiso 1 1 calc R U . . .
C17 C 0.34032(17) 0.69109(7) 0.6962(2) 0.0245(4) Uani 1 1 d . . . . .
H17A H 0.2767 0.7114 0.6595 0.037 Uiso 1 1 calc R U . . .
H17B H 0.3734 0.7003 0.7986 0.037 Uiso 1 1 calc R U . . .
H17C H 0.3139 0.6591 0.6974 0.037 Uiso 1 1 calc R U . . .
C18 C 0.88761(16) 0.59613(6) 0.4557(2) 0.0191(4) Uani 1 1 d . . . . .
C20 C 1.07905(18) 0.62178(7) 0.4851(3) 0.0317(5) Uani 1 1 d . . . . .
H20 H 1.1394 0.6395 0.5369 0.038 Uiso 1 1 calc R U . . .
C21 C 1.09639(18) 0.59568(7) 0.3620(3) 0.0305(5) Uani 1 1 d . . . . .
H21 H 1.1681 0.5955 0.3300 0.037 Uiso 1 1 calc R U . . .
C22 C 1.00951(18) 0.56983(7) 0.2855(2) 0.0274(5) Uani 1 1 d . . . . .
H22 H 1.0223 0.5520 0.2010 0.033 Uiso 1 1 calc R U . . .
C23 C 0.90329(16) 0.56944(7) 0.3299(2) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.97475(17) 0.62266(7) 0.5351(2) 0.0247(4) Uani 1 1 d D U . . .
C24 C 0.9597(12) 0.6537(4) 0.6678(10) 0.0307(15) Uani 0.69(5) 1 d D U P C 1
H24 H 0.8797 0.6513 0.6854 0.037 Uiso 0.69(5) 1 calc R U P C 1
C25 C 1.0362(10) 0.6377(6) 0.8111(11) 0.0398(19) Uani 0.69(5) 1 d D U P C 1
H25A H 1.0200 0.6053 0.8312 0.060 Uiso 0.69(5) 1 calc R U P C 1
H25B H 1.0224 0.6567 0.8967 0.060 Uiso 0.69(5) 1 calc R U P C 1
H25C H 1.1151 0.6407 0.7972 0.060 Uiso 0.69(5) 1 calc R U P C 1
C26 C 0.9840(13) 0.7045(4) 0.634(2) 0.041(2) Uani 0.69(5) 1 d D U P C 1
H26A H 1.0625 0.7077 0.6186 0.062 Uiso 0.69(5) 1 calc R U P C 1
H26B H 0.9709 0.7238 0.7196 0.062 Uiso 0.69(5) 1 calc R U P C 1
H26C H 0.9340 0.7144 0.5430 0.062 Uiso 0.69(5) 1 calc R U P C 1
C24A C 0.960(3) 0.6479(8) 0.682(2) 0.030(3) Uani 0.31(5) 1 d D U P C 2
H24A H 0.8784 0.6453 0.6907 0.036 Uiso 0.31(5) 1 calc R U P C 2
C25A C 1.024(3) 0.6262(11) 0.825(2) 0.045(4) Uani 0.31(5) 1 d D U P C 2
H25D H 1.0064 0.5933 0.8272 0.067 Uiso 0.31(5) 1 calc R U P C 2
H25E H 1.1055 0.6300 0.8255 0.067 Uiso 0.31(5) 1 calc R U P C 2
H25F H 1.0027 0.6414 0.9136 0.067 Uiso 0.31(5) 1 calc R U P C 2
C26A C 0.984(3) 0.6996(8) 0.671(3) 0.037(3) Uani 0.31(5) 1 d D U P C 2
H26D H 0.9415 0.7120 0.5776 0.056 Uiso 0.31(5) 1 calc R U P C 2
H26E H 0.9623 0.7156 0.7579 0.056 Uiso 0.31(5) 1 calc R U P C 2
H26F H 1.0651 0.7042 0.6698 0.056 Uiso 0.31(5) 1 calc R U P C 2
C27 C 0.81008(18) 0.54035(7) 0.2416(2) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.7406 0.5448 0.2886 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7833(2) 0.55560(9) 0.0770(3) 0.0437(6) Uani 1 1 d . . . . .
H28A H 0.8500 0.5514 0.0279 0.066 Uiso 1 1 calc R U . . .
H28B H 0.7615 0.5882 0.0726 0.066 Uiso 1 1 calc R U . . .
H28C H 0.7212 0.5370 0.0248 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8390(2) 0.48882(8) 0.2500(3) 0.0422(6) Uani 1 1 d . . . . .
H29A H 0.7732 0.4709 0.2047 0.063 Uiso 1 1 calc R U . . .
H29B H 0.8604 0.4797 0.3558 0.063 Uiso 1 1 calc R U . . .
H29C H 0.9018 0.4829 0.1949 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7680(2) 0.68470(8) 0.1649(2) 0.0314(5) Uani 1 1 d . . . . .
H30A H 0.8444 0.6719 0.1964 0.038 Uiso 1 1 calc R U . . .
H30B H 0.7646 0.7153 0.2131 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7471(2) 0.69003(7) -0.0005(3) 0.0315(5) Uani 1 1 d . . . . .
C32 C 0.7285(2) 0.69437(8) -0.1333(3) 0.0344(5) Uani 1 1 d . . . . .
H32 H 0.7137 0.6979 -0.2399 0.041 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
O2 H2 0.851(18) . ?
O2 Ga1 1.7881(18) . ?
Ga1 H1 1.44(2) . ?
Ga1 O1 1.8074(14) . ?
Ga1 N1 1.9322(15) . ?
Ga1 N2 1.9338(15) . ?
O1 C30 1.404(2) . ?
N1 C2 1.335(2) . ?
N1 C6 1.446(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.449(2) . ?
C1 C2 1.511(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.503(3) . ?
C6 C11 1.405(3) . ?
C6 C7 1.405(3) . ?
C8 C9 1.386(3) . ?
C8 C7 1.394(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.398(3) . ?
C11 C15 1.526(3) . ?
C7 C12 1.521(7) . ?
C7 C12A 1.522(13) . ?
C12 C14 1.532(7) . ?
C12 C13 1.534(9) . ?
C12A C13A 1.534(13) . ?
C12A C14A 1.534(13) . ?
C15 C17 1.529(3) . ?
C15 C16 1.532(3) . ?
C18 C19 1.402(3) . ?
C18 C23 1.405(3) . ?
C20 C21 1.381(3) . ?
C20 C19 1.395(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.523(3) . ?
C19 C24 1.525(7) . ?
C19 C24A 1.538(14) . ?
C24 C25 1.532(7) . ?
C24 C26 1.540(7) . ?
C24A C25A 1.528(13) . ?
C24A C26A 1.533(13) . ?
C27 C28 1.527(3) . ?
C27 C29 1.533(3) . ?
C30 C31 1.473(3) . ?
C31 C32 1.184(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
H2 O2 Ga1 119(2) . . ?
H1 Ga1 O1 115.2(13) . . ?
O2 Ga1 O1 115.63(8) . . ?
H1 Ga1 N1 111.6(8) . . ?
O2 Ga1 N1 112.43(8) . . ?
O1 Ga1 N1 109.78(6) . . ?
H1 Ga1 N2 111.5(8) . . ?
O2 Ga1 N2 110.20(8) . . ?
O1 Ga1 N2 110.54(7) . . ?
N1 Ga1 N2 96.67(6) . . ?
C30 O1 Ga1 119.70(13) . . ?
C2 N1 C6 120.58(15) . . ?
C2 N1 Ga1 122.03(12) . . ?
C6 N1 Ga1 117.33(11) . . ?
C4 N2 C18 120.85(15) . . ?
C4 N2 Ga1 122.53(13) . . ?
C18 N2 Ga1 116.58(12) . . ?
N1 C2 C3 123.70(17) . . ?
N1 C2 C1 119.44(16) . . ?
C3 C2 C1 116.85(16) . . ?
C2 C3 C4 128.53(17) . . ?
N2 C4 C3 123.15(17) . . ?
N2 C4 C5 119.27(17) . . ?
C3 C4 C5 117.55(17) . . ?
C11 C6 C7 122.11(17) . . ?
C11 C6 N1 119.37(16) . . ?
C7 C6 N1 118.46(16) . . ?
C9 C8 C7 121.21(18) . . ?
C8 C9 C10 119.95(18) . . ?
C9 C10 C11 121.25(18) . . ?
C10 C11 C6 117.57(17) . . ?
C10 C11 C15 119.83(16) . . ?
C6 C11 C15 122.59(16) . . ?
C8 C7 C6 117.83(17) . . ?
C8 C7 C12 120.0(6) . . ?
C6 C7 C12 122.2(6) . . ?
C8 C7 C12A 121.6(11) . . ?
C6 C7 C12A 120.5(11) . . ?
C7 C12 C14 111.9(8) . . ?
C7 C12 C13 109.6(8) . . ?
C14 C12 C13 111.4(9) . . ?
C7 C12A C13A 111.9(13) . . ?
C7 C12A C14A 114.7(17) . . ?
C13A C12A C14A 108.2(15) . . ?
C11 C15 C17 111.76(16) . . ?
C11 C15 C16 111.20(16) . . ?
C17 C15 C16 109.81(16) . . ?
C19 C18 C23 121.84(17) . . ?
C19 C18 N2 119.53(17) . . ?
C23 C18 N2 118.47(17) . . ?
C21 C20 C19 121.4(2) . . ?
C22 C21 C20 119.95(19) . . ?
C21 C22 C23 121.28(19) . . ?
C22 C23 C18 117.82(19) . . ?
C22 C23 C27 119.27(18) . . ?
C18 C23 C27 122.90(17) . . ?
C20 C19 C18 117.71(19) . . ?
C20 C19 C24 118.8(6) . . ?
C18 C19 C24 123.4(6) . . ?
C20 C19 C24A 120.7(13) . . ?
C18 C19 C24A 121.3(13) . . ?
C19 C24 C25 110.3(7) . . ?
C19 C24 C26 111.3(7) . . ?
C25 C24 C26 110.3(7) . . ?
C25A C24A C26A 112.2(15) . . ?
C25A C24A C19 114.3(16) . . ?
C26A C24A C19 111.2(15) . . ?
C23 C27 C28 111.75(19) . . ?
C23 C27 C29 111.79(18) . . ?
C28 C27 C29 110.00(18) . . ?
O1 C30 C31 110.67(18) . . ?
C32 C31 C30 179.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H2 O2 Ga1 O1 9(3) . . . . ?
H2 O2 Ga1 N1 -118(3) . . . . ?
H2 O2 Ga1 N2 135(3) . . . . ?
H1 Ga1 O1 C30 36.1(5) . . . . ?
O2 Ga1 O1 C30 34.60(18) . . . . ?
N1 Ga1 O1 C30 163.08(15) . . . . ?
N2 Ga1 O1 C30 -91.46(16) . . . . ?
C6 N1 C2 C3 176.08(16) . . . . ?
Ga1 N1 C2 C3 -6.9(2) . . . . ?
C6 N1 C2 C1 -3.5(2) . . . . ?
Ga1 N1 C2 C1 173.54(12) . . . . ?
N1 C2 C3 C4 -9.1(3) . . . . ?
C1 C2 C3 C4 170.54(18) . . . . ?
C18 N2 C4 C3 -168.92(18) . . . . ?
Ga1 N2 C4 C3 8.5(3) . . . . ?
C18 N2 C4 C5 9.0(3) . . . . ?
Ga1 N2 C4 C5 -173.62(14) . . . . ?
C2 C3 C4 N2 8.2(3) . . . . ?
C2 C3 C4 C5 -169.77(19) . . . . ?
C2 N1 C6 C11 85.5(2) . . . . ?
Ga1 N1 C6 C11 -91.72(17) . . . . ?
C2 N1 C6 C7 -97.2(2) . . . . ?
Ga1 N1 C6 C7 85.61(17) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C10 C11 C6 -0.4(3) . . . . ?
C9 C10 C11 C15 178.87(17) . . . . ?
C7 C6 C11 C10 2.7(3) . . . . ?
N1 C6 C11 C10 179.89(16) . . . . ?
C7 C6 C11 C15 -176.57(16) . . . . ?
N1 C6 C11 C15 0.7(3) . . . . ?
C9 C8 C7 C6 1.3(3) . . . . ?
C9 C8 C7 C12 178.7(5) . . . . ?
C9 C8 C7 C12A -178.3(9) . . . . ?
C11 C6 C7 C8 -3.1(3) . . . . ?
N1 C6 C7 C8 179.64(16) . . . . ?
C11 C6 C7 C12 179.5(5) . . . . ?
N1 C6 C7 C12 2.2(6) . . . . ?
C11 C6 C7 C12A 176.4(9) . . . . ?
N1 C6 C7 C12A -0.8(9) . . . . ?
C8 C7 C12 C14 50.0(13) . . . . ?
C6 C7 C12 C14 -132.7(10) . . . . ?
C8 C7 C12 C13 -74.1(10) . . . . ?
C6 C7 C12 C13 103.2(10) . . . . ?
C8 C7 C12A C13A -90.3(18) . . . . ?
C6 C7 C12A C13A 90.2(19) . . . . ?
C8 C7 C12A C14A 34(2) . . . . ?
C6 C7 C12A C14A -146.0(17) . . . . ?
C10 C11 C15 C17 56.1(2) . . . . ?
C6 C11 C15 C17 -124.65(18) . . . . ?
C10 C11 C15 C16 -67.0(2) . . . . ?
C6 C11 C15 C16 112.25(19) . . . . ?
C4 N2 C18 C19 -99.2(2) . . . . ?
Ga1 N2 C18 C19 83.27(19) . . . . ?
C4 N2 C18 C23 85.3(2) . . . . ?
Ga1 N2 C18 C23 -92.28(18) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C21 C22 C23 C27 179.97(19) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
N2 C18 C23 C22 175.73(17) . . . . ?
C19 C18 C23 C27 -179.97(19) . . . . ?
N2 C18 C23 C27 -4.5(3) . . . . ?
C21 C20 C19 C18 -0.1(3) . . . . ?
C21 C20 C19 C24 -177.5(6) . . . . ?
C21 C20 C19 C24A 173.7(11) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
N2 C18 C19 C20 -175.48(18) . . . . ?
C23 C18 C19 C24 177.2(6) . . . . ?
N2 C18 C19 C24 1.8(7) . . . . ?
C23 C18 C19 C24A -173.9(11) . . . . ?
N2 C18 C19 C24A 10.7(11) . . . . ?
C20 C19 C24 C25 -64.3(9) . . . . ?
C18 C19 C24 C25 118.5(8) . . . . ?
C20 C19 C24 C26 58.4(9) . . . . ?
C18 C19 C24 C26 -118.8(8) . . . . ?
C20 C19 C24A C25A -67(2) . . . . ?
C18 C19 C24A C25A 107(2) . . . . ?
C20 C19 C24A C26A 62(2) . . . . ?
C18 C19 C24A C26A -124.5(17) . . . . ?
C22 C23 C27 C28 -61.0(3) . . . . ?
C18 C23 C27 C28 119.3(2) . . . . ?
C22 C23 C27 C29 62.8(3) . . . . ?
C18 C23 C27 C29 -116.9(2) . . . . ?
Ga1 O1 C30 C31 -171.17(14) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.051

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

data_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1402164'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-08-24 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          411-413
_chemical_formula_moiety         'C41 H53 Ga N2 O2 Si, C H2 Cl2'
_chemical_formula_sum            'C42 H55 Cl2 Ga N2 O2 Si'
_chemical_formula_weight         788.59

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4636(9)
_cell_length_b                   11.7019(10)
_cell_length_c                   19.1326(17)
_cell_angle_alpha                83.837(2)
_cell_angle_beta                 74.888(1)
_cell_angle_gamma                67.480(1)
_cell_volume                     2089.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS with Quazar mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            71044
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.102
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7936
_reflns_number_gt                7617
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.6535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic phasing'
_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         7936
_refine_ls_number_parameters     607
_refine_ls_number_restraints     775
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.44832(2) 0.27722(2) 0.24575(2) 0.01086(6) Uani 1 1 d . . . . .
H1 H 0.545(2) 0.3394(17) 0.2378(10) 0.013 Uiso 1 1 d . U . . .
Si1 Si 0.21850(5) 0.51462(4) 0.20281(2) 0.01345(10) Uani 1 1 d D . . . .
C30 C 0.0211(10) 0.564(2) 0.2122(8) 0.0146(18) Uani 0.45(2) 1 d D U P A 1
C31 C -0.0756(11) 0.5942(18) 0.2788(7) 0.0148(16) Uani 0.45(2) 1 d D U P A 1
H31 H -0.0421 0.5969 0.3200 0.018 Uiso 0.45(2) 1 calc R U P A 1
C32 C -0.2205(10) 0.6212(12) 0.2871(7) 0.0188(16) Uani 0.45(2) 1 d D U P A 1
H32 H -0.2847 0.6425 0.3332 0.023 Uiso 0.45(2) 1 calc R U P A 1
C33 C -0.2702(11) 0.6167(9) 0.2275(7) 0.0207(16) Uani 0.45(2) 1 d D U P A 1
H33 H -0.3683 0.6322 0.2333 0.025 Uiso 0.45(2) 1 calc R U P A 1
C34 C -0.1784(11) 0.5900(11) 0.1598(7) 0.0210(17) Uani 0.45(2) 1 d D U P A 1
H34 H -0.2132 0.5893 0.1188 0.025 Uiso 0.45(2) 1 calc R U P A 1
C35 C -0.0333(12) 0.5638(16) 0.1525(7) 0.0218(18) Uani 0.45(2) 1 d D U P A 1
H35 H 0.0299 0.5458 0.1059 0.026 Uiso 0.45(2) 1 calc R U P A 1
C30A C 0.0266(8) 0.566(2) 0.2008(6) 0.0142(16) Uani 0.55(2) 1 d D U P A 2
C31A C -0.0801(10) 0.5913(15) 0.2648(6) 0.0204(16) Uani 0.55(2) 1 d D U P A 2
H31A H -0.0550 0.5935 0.3088 0.024 Uiso 0.55(2) 1 calc R U P A 2
C32A C -0.2222(9) 0.6141(10) 0.2671(6) 0.0197(15) Uani 0.55(2) 1 d D U P A 2
H32A H -0.2924 0.6316 0.3116 0.024 Uiso 0.55(2) 1 calc R U P A 2
C33A C -0.2582(9) 0.6105(8) 0.2030(6) 0.0188(14) Uani 0.55(2) 1 d D U P A 2
H33A H -0.3538 0.6237 0.2033 0.023 Uiso 0.55(2) 1 calc R U P A 2
C34A C -0.1554(9) 0.5878(9) 0.1385(6) 0.0195(14) Uani 0.55(2) 1 d D U P A 2
H34A H -0.1814 0.5872 0.0945 0.023 Uiso 0.55(2) 1 calc R U P A 2
C35A C -0.0147(9) 0.5659(13) 0.1370(5) 0.0173(14) Uani 0.55(2) 1 d D U P A 2
H35A H 0.0543 0.5510 0.0921 0.021 Uiso 0.55(2) 1 calc R U P A 2
O1 O 0.26887(12) 0.37854(10) 0.23839(6) 0.0157(2) Uani 1 1 d . . . . .
O2 O 0.30400(14) 0.52102(11) 0.11811(7) 0.0231(3) Uani 1 1 d D . . . .
H2 H 0.344(2) 0.4558(13) 0.0952(11) 0.028 Uiso 1 1 d D U . . .
N1 N 0.43236(14) 0.17499(12) 0.33144(7) 0.0115(3) Uani 1 1 d . . . . .
N2 N 0.50936(14) 0.14572(12) 0.17641(7) 0.0112(3) Uani 1 1 d . . . . .
C1 C 0.62382(19) -0.06871(15) 0.13481(9) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.5483 -0.0912 0.1260 0.029 Uiso 1 1 calc R U . . .
H1B H 0.6961 -0.1425 0.1499 0.029 Uiso 1 1 calc R U . . .
H1C H 0.6679 -0.0346 0.0903 0.029 Uiso 1 1 calc R U . . .
C2 C 0.56115(16) 0.02660(14) 0.19361(8) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.55988(17) -0.01639(14) 0.26544(9) 0.0136(3) Uani 1 1 d . . . . .
H3 H 0.6094 -0.1026 0.2710 0.016 Uiso 1 1 calc R U . . .
C4 C 0.49501(16) 0.05166(14) 0.32971(8) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.49698(19) -0.01912(16) 0.40030(9) 0.0198(3) Uani 1 1 d . . . . .
H5A H 0.5469 -0.1078 0.3905 0.030 Uiso 1 1 calc R U . . .
H5B H 0.3990 -0.0036 0.4280 0.030 Uiso 1 1 calc R U . . .
H5C H 0.5463 0.0080 0.4283 0.030 Uiso 1 1 calc R U . . .
C6 C 0.49336(16) 0.18792(14) 0.10435(8) 0.0115(3) Uani 1 1 d . . . . .
C7 C 0.37433(17) 0.18855(14) 0.08238(8) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.35175(18) 0.24496(15) 0.01614(9) 0.0161(3) Uani 1 1 d . . . . .
H8 H 0.2722 0.2466 0.0003 0.019 Uiso 1 1 calc R U . . .
C9 C 0.44324(18) 0.29851(15) -0.02684(9) 0.0170(3) Uani 1 1 d . . . . .
H9 H 0.4251 0.3376 -0.0713 0.020 Uiso 1 1 calc R U . . .
C10 C 0.56109(18) 0.29509(15) -0.00509(9) 0.0161(3) Uani 1 1 d . . . . .
H10 H 0.6240 0.3309 -0.0353 0.019 Uiso 1 1 calc R U . . .
C11 C 0.58873(16) 0.23985(14) 0.06051(8) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.27097(17) 0.13016(16) 0.12733(9) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.3051 0.0923 0.1717 0.020 Uiso 1 1 calc R U . . .
C13 C 0.12005(19) 0.22684(18) 0.15149(10) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.0842 0.2649 0.1088 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1222 0.2907 0.1799 0.037 Uiso 1 1 calc R U . . .
H13C H 0.0573 0.1867 0.1812 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2682(2) 0.02692(17) 0.08496(10) 0.0237(4) Uani 1 1 d . . . . .
H14A H 0.2278 0.0630 0.0433 0.035 Uiso 1 1 calc R U . . .
H14B H 0.2096 -0.0153 0.1166 0.035 Uiso 1 1 calc R U . . .
H14C H 0.3655 -0.0327 0.0680 0.035 Uiso 1 1 calc R U . . .
C15 C 0.72196(17) 0.23470(15) 0.08139(9) 0.0158(3) Uani 1 1 d . . . . .
H15 H 0.7186 0.2009 0.1318 0.019 Uiso 1 1 calc R U . . .
C16 C 0.7293(2) 0.36326(17) 0.08021(10) 0.0235(4) Uani 1 1 d . . . . .
H16A H 0.7402 0.3955 0.0305 0.035 Uiso 1 1 calc R U . . .
H16B H 0.8110 0.3572 0.0984 0.035 Uiso 1 1 calc R U . . .
H16C H 0.6414 0.4192 0.1110 0.035 Uiso 1 1 calc R U . . .
C17 C 0.85633(19) 0.1469(2) 0.03088(11) 0.0282(4) Uani 1 1 d . . . . .
H17A H 0.8605 0.1773 -0.0191 0.042 Uiso 1 1 calc R U . . .
H17B H 0.8531 0.0639 0.0344 0.042 Uiso 1 1 calc R U . . .
H17C H 0.9410 0.1437 0.0452 0.042 Uiso 1 1 calc R U . . .
C18 C 0.35032(17) 0.24013(14) 0.39837(8) 0.0127(3) Uani 1 1 d . . . . .
C19 C 0.20824(17) 0.24873(15) 0.42543(9) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.12690(19) 0.32231(17) 0.48591(10) 0.0224(4) Uani 1 1 d . . . . .
H20 H 0.0311 0.3287 0.5053 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1833(2) 0.38657(18) 0.51844(10) 0.0254(4) Uani 1 1 d . . . . .
H21 H 0.1257 0.4378 0.5589 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3235(2) 0.37573(17) 0.49172(9) 0.0223(4) Uani 1 1 d . . . . .
H22 H 0.3617 0.4188 0.5147 0.027 Uiso 1 1 calc R U . . .
C23 C 0.41034(18) 0.30248(15) 0.43133(9) 0.0157(3) Uani 1 1 d . . . . .
C24 C 0.13947(18) 0.18305(16) 0.39079(9) 0.0192(3) Uani 1 1 d . . . . .
H24 H 0.2142 0.1312 0.3503 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0202(2) 0.27734(18) 0.35858(10) 0.0247(4) Uani 1 1 d . . . . .
H25A H 0.0593 0.3290 0.3226 0.037 Uiso 1 1 calc R U . . .
H25B H -0.0542 0.3298 0.3972 0.037 Uiso 1 1 calc R U . . .
H25C H -0.0208 0.2335 0.3354 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0823(2) 0.09708(18) 0.44492(11) 0.0251(4) Uani 1 1 d . . . . .
H26A H 0.0451 0.0522 0.4201 0.038 Uiso 1 1 calc R U . . .
H26B H 0.0058 0.1463 0.4841 0.038 Uiso 1 1 calc R U . . .
H26C H 0.1596 0.0379 0.4652 0.038 Uiso 1 1 calc R U . . .
C27 C 0.56483(18) 0.29185(16) 0.40481(9) 0.0175(3) Uani 1 1 d . . . . .
H27 H 0.6088 0.2391 0.3606 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5773(2) 0.41827(18) 0.38434(10) 0.0247(4) Uani 1 1 d . . . . .
H28A H 0.6780 0.4071 0.3662 0.037 Uiso 1 1 calc R U . . .
H28B H 0.5360 0.4712 0.4271 0.037 Uiso 1 1 calc R U . . .
H28C H 0.5260 0.4572 0.3467 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6479(2) 0.2281(2) 0.46266(10) 0.0278(4) Uani 1 1 d . . . . .
H29A H 0.6436 0.1458 0.4735 0.042 Uiso 1 1 calc R U . . .
H29B H 0.6056 0.2778 0.5068 0.042 Uiso 1 1 calc R U . . .
H29C H 0.7476 0.2203 0.4446 0.042 Uiso 1 1 calc R U . . .
C36 C 0.25049(17) 0.62555(15) 0.25352(9) 0.0161(3) Uani 1 1 d . . . . .
C37 C 0.22862(19) 0.61522(17) 0.32916(10) 0.0221(4) Uani 1 1 d . . . . .
H37 H 0.2002 0.5506 0.3537 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2478(2) 0.69808(19) 0.36897(11) 0.0296(4) Uani 1 1 d . . . . .
H38 H 0.2318 0.6901 0.4201 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2903(2) 0.79201(19) 0.33370(12) 0.0328(5) Uani 1 1 d . . . . .
H39 H 0.3035 0.8484 0.3607 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3136(2) 0.80372(18) 0.25893(12) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.3431 0.8679 0.2347 0.037 Uiso 1 1 calc R U . . .
C41 C 0.29358(18) 0.72124(16) 0.21935(10) 0.0221(4) Uani 1 1 d . . . . .
H41 H 0.3095 0.7301 0.1682 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9182(8) -0.0992(15) 0.2682(8) 0.032(3) Uani 0.245(3) 1 d D U P B 1
H42A H 0.8403 -0.1309 0.2866 0.038 Uiso 0.245(3) 1 calc R U P B 1
H42B H 1.0036 -0.1588 0.2832 0.038 Uiso 0.245(3) 1 calc R U P B 1
Cl1 Cl 0.9554(8) -0.0955(6) 0.1741(5) 0.0322(12) Uani 0.245(3) 1 d D U P B 1
Cl2 Cl 0.8696(7) 0.0415(6) 0.3088(3) 0.0482(15) Uani 0.245(3) 1 d D U P B 1
C42A C 0.9180(14) -0.0926(11) 0.2773(6) 0.034(2) Uani 0.3583(19) 1 d D U P C 2
H42C H 0.8729 -0.1337 0.2541 0.041 Uiso 0.3583(19) 1 calc R U P C 2
H42D H 1.0226 -0.1347 0.2610 0.041 Uiso 0.3583(19) 1 calc R U P C 2
Cl1A Cl 0.8686(2) 0.06471(17) 0.24964(14) 0.0492(6) Uani 0.3583(19) 1 d D U P C
2
Cl2A Cl 0.86592(18) -0.1067(2) 0.37129(9) 0.0448(5) Uani 0.3583(19) 1 d D U P C
2
C42B C 0.9207(14) -0.1115(12) 0.2752(6) 0.024(2) Uani 0.336(3) 1 d D U P D 3
H42E H 0.8491 -0.1509 0.2866 0.029 Uiso 0.336(3) 1 calc R U P D 3
H42F H 1.0123 -0.1742 0.2820 0.029 Uiso 0.336(3) 1 calc R U P D 3
Cl1B Cl 0.9415(5) -0.0587(5) 0.1839(3) 0.0366(13) Uani 0.336(3) 1 d D U P D 3
Cl2B Cl 0.8654(4) 0.0128(5) 0.3345(3) 0.0444(12) Uani 0.336(3) 1 d D U P D 3
C42C C 0.939(10) -0.104(3) 0.2771(10) 0.034(3) Uani 0.061(3) 1 d D U P E 4
H42G H 0.8971 -0.1661 0.2744 0.041 Uiso 0.061(3) 1 calc R U P E 4
H42H H 1.0424 -0.1489 0.2731 0.041 Uiso 0.061(3) 1 calc R U P E 4
Cl1C Cl 0.9137(15) 0.0012(18) 0.2048(9) 0.040(3) Uani 0.061(3) 1 d D U P E 4
Cl2C Cl 0.8603(16) -0.029(2) 0.3608(9) 0.041(3) Uani 0.061(3) 1 d D U P E 4


_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 H1 1.424(18) . ?
Ga1 O1 1.8297(11) . ?
Ga1 N1 1.9329(13) . ?
Ga1 N2 1.9440(13) . ?
Si1 O1 1.6089(12) . ?
Si1 O2 1.6436(13) . ?
Si1 C30A 1.873(7) . ?
Si1 C36 1.8739(17) . ?
Si1 C30 1.884(9) . ?
C30 C31 1.387(9) . ?
C30 C35 1.402(9) . ?
C31 C32 1.394(9) . ?
C32 C33 1.382(7) . ?
C33 C34 1.381(7) . ?
C34 C35 1.400(9) . ?
C30A C35A 1.396(8) . ?
C30A C31A 1.396(8) . ?
C31A C32A 1.395(8) . ?
C32A C33A 1.383(6) . ?
C33A C34A 1.383(6) . ?
C34A C35A 1.387(7) . ?
O2 H2 0.825(10) . ?
N1 C4 1.337(2) . ?
N1 C18 1.4467(19) . ?
N2 C2 1.327(2) . ?
N2 C6 1.4434(19) . ?
C1 C2 1.505(2) . ?
C2 C3 1.410(2) . ?
C3 C4 1.403(2) . ?
C4 C5 1.507(2) . ?
C6 C11 1.410(2) . ?
C6 C7 1.412(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.527(2) . ?
C8 C9 1.387(2) . ?
C9 C10 1.386(2) . ?
C10 C11 1.396(2) . ?
C11 C15 1.526(2) . ?
C12 C13 1.533(2) . ?
C12 C14 1.538(2) . ?
C15 C16 1.533(2) . ?
C15 C17 1.538(2) . ?
C18 C23 1.407(2) . ?
C18 C19 1.408(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.526(2) . ?
C20 C21 1.391(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.401(2) . ?
C23 C27 1.522(2) . ?
C24 C25 1.535(2) . ?
C24 C26 1.535(2) . ?
C27 C28 1.535(2) . ?
C27 C29 1.538(2) . ?
C36 C41 1.400(2) . ?
C36 C37 1.404(2) . ?
C37 C38 1.396(3) . ?
C38 C39 1.386(3) . ?
C39 C40 1.388(3) . ?
C40 C41 1.394(3) . ?
C42 Cl2 1.733(13) . ?
C42 Cl1 1.738(13) . ?
C42A Cl2A 1.747(11) . ?
C42A Cl1A 1.772(11) . ?
C42B Cl2B 1.762(11) . ?
C42B Cl1B 1.776(11) . ?
C42C Cl2C 1.751(16) . ?
C42C Cl1C 1.756(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Ga1 O1 114.2(8) . . ?
H1 Ga1 N1 116.1(7) . . ?
O1 Ga1 N1 108.48(5) . . ?
H1 Ga1 N2 114.4(8) . . ?
O1 Ga1 N2 105.66(5) . . ?
N1 Ga1 N2 96.18(5) . . ?
O1 Si1 O2 113.70(6) . . ?
O1 Si1 C30A 109.4(7) . . ?
O2 Si1 C30A 105.2(4) . . ?
O1 Si1 C36 110.39(7) . . ?
O2 Si1 C36 106.11(7) . . ?
C30A Si1 C36 111.9(6) . . ?
O1 Si1 C30 106.0(8) . . ?
O2 Si1 C30 111.7(5) . . ?
C36 Si1 C30 109.0(7) . . ?
C31 C30 C35 117.2(8) . . ?
C31 C30 Si1 121.6(8) . . ?
C35 C30 Si1 121.0(8) . . ?
C30 C31 C32 121.9(8) . . ?
C33 C32 C31 119.5(7) . . ?
C34 C33 C32 120.6(7) . . ?
C33 C34 C35 119.1(7) . . ?
C34 C35 C30 121.6(7) . . ?
C35A C30A C31A 117.0(6) . . ?
C35A C30A Si1 121.9(6) . . ?
C31A C30A Si1 120.7(7) . . ?
C32A C31A C30A 122.9(6) . . ?
C33A C32A C31A 118.3(5) . . ?
C32A C33A C34A 120.1(6) . . ?
C33A C34A C35A 120.8(5) . . ?
C34A C35A C30A 120.8(6) . . ?
Si1 O1 Ga1 128.46(7) . . ?
H2 O2 Si1 117.7(16) . . ?
C4 N1 C18 121.62(13) . . ?
C4 N1 Ga1 122.44(11) . . ?
C18 N1 Ga1 115.93(10) . . ?
C2 N2 C6 122.39(13) . . ?
C2 N2 Ga1 123.02(10) . . ?
C6 N2 Ga1 114.58(10) . . ?
N2 C2 C3 122.97(14) . . ?
N2 C2 C1 119.55(14) . . ?
C3 C2 C1 117.48(14) . . ?
C4 C3 C2 128.39(14) . . ?
N1 C4 C3 123.57(14) . . ?
N1 C4 C5 118.74(14) . . ?
C3 C4 C5 117.69(14) . . ?
C11 C6 C7 121.43(14) . . ?
C11 C6 N2 118.88(13) . . ?
C7 C6 N2 119.34(14) . . ?
C8 C7 C6 117.88(15) . . ?
C8 C7 C12 119.12(14) . . ?
C6 C7 C12 123.00(14) . . ?
C9 C8 C7 121.24(15) . . ?
C10 C9 C8 120.14(15) . . ?
C9 C10 C11 120.97(15) . . ?
C10 C11 C6 118.31(14) . . ?
C10 C11 C15 119.30(14) . . ?
C6 C11 C15 122.37(14) . . ?
C7 C12 C13 111.64(14) . . ?
C7 C12 C14 110.89(14) . . ?
C13 C12 C14 109.97(14) . . ?
C11 C15 C16 111.93(14) . . ?
C11 C15 C17 110.26(14) . . ?
C16 C15 C17 110.27(15) . . ?
C23 C18 C19 121.55(15) . . ?
C23 C18 N1 119.04(14) . . ?
C19 C18 N1 119.17(14) . . ?
C20 C19 C18 118.11(15) . . ?
C20 C19 C24 118.94(15) . . ?
C18 C19 C24 122.94(15) . . ?
C21 C20 C19 121.24(16) . . ?
C22 C21 C20 119.83(16) . . ?
C21 C22 C23 121.34(16) . . ?
C22 C23 C18 117.92(15) . . ?
C22 C23 C27 119.27(15) . . ?
C18 C23 C27 122.81(14) . . ?
C19 C24 C25 110.64(14) . . ?
C19 C24 C26 111.68(14) . . ?
C25 C24 C26 110.51(14) . . ?
C23 C27 C28 112.06(14) . . ?
C23 C27 C29 110.27(14) . . ?
C28 C27 C29 110.11(14) . . ?
C41 C36 C37 117.64(16) . . ?
C41 C36 Si1 122.78(13) . . ?
C37 C36 Si1 119.57(13) . . ?
C38 C37 C36 121.21(18) . . ?
C39 C38 C37 119.88(19) . . ?
C38 C39 C40 120.03(18) . . ?
C39 C40 C41 119.97(19) . . ?
C40 C41 C36 121.27(18) . . ?
Cl2 C42 Cl1 115.3(10) . . ?
Cl2A C42A Cl1A 111.4(7) . . ?
Cl2B C42B Cl1B 110.5(7) . . ?
Cl2C C42C Cl1C 111.4(15) . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.054

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

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1402165'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-08-24 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          553
_chemical_formula_moiety         'C37 H60 Ga N2 O4 P'
_chemical_formula_sum            'C37 H60 Ga N2 O4 P'
_chemical_formula_weight         697.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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                   33.6284(9)
_cell_length_b                   11.9006(3)
_cell_length_c                   19.1275(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.343(2)
_cell_angle_gamma                90
_cell_volume                     7607.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9020
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      67.79

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    1.682
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS 2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            69279
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         67.904
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13791
_reflns_number_gt                10647
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+3.5285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic phasing'
_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         13791
_refine_ls_number_parameters     841
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.12101(2) 0.19526(2) 0.29902(2) 0.01787(8) Uani 1 1 d D . . . .
H1 H 0.0854(7) 0.123(2) 0.2853(15) 0.021 Uiso 1 1 d D U . . .
Ga2 Ga 0.37669(2) 0.80003(2) 0.62892(2) 0.01673(8) Uani 1 1 d D . . . .
H2 H 0.4199(6) 0.820(2) 0.6377(15) 0.020 Uiso 1 1 d D U . . .
P1 P 0.14063(2) 0.11929(6) 0.45240(3) 0.02169(15) Uani 1 1 d . . . . .
P2 P 0.36531(2) 0.87764(5) 0.47612(3) 0.01995(14) Uani 1 1 d . . . . .
O1 O 0.13682(6) 0.21008(15) 0.39551(10) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.17731(6) 0.11497(16) 0.50135(9) 0.0268(4) Uani 1 1 d . . . . .
O3 O 0.10394(6) 0.13338(16) 0.49778(10) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.13180(6) 0.00718(16) 0.40769(10) 0.0264(4) Uani 1 1 d . . . . .
O5 O 0.35167(5) 0.81182(15) 0.53782(9) 0.0214(4) Uani 1 1 d . . . . .
O6 O 0.33538(6) 0.88723(17) 0.41450(9) 0.0284(4) Uani 1 1 d . . . . .
O7 O 0.40659(6) 0.82368(16) 0.45923(10) 0.0258(4) Uani 1 1 d . . . . .
O8 O 0.38054(6) 0.99393(16) 0.50881(10) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.11302(7) 0.34857(17) 0.26658(11) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.16681(6) 0.16314(18) 0.24991(11) 0.0181(4) Uani 1 1 d . . . . .
N3 N 0.36133(6) 0.65054(17) 0.65603(11) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.34361(7) 0.88293(17) 0.68698(11) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.11224(9) 0.4919(2) 0.17369(14) 0.0276(6) Uani 1 1 d . . . . .
H1A H 0.0997 0.5368 0.2082 0.041 Uiso 1 1 calc R U . . .
H1B H 0.0930 0.4794 0.1321 0.041 Uiso 1 1 calc R U . . .
H1C H 0.1356 0.5321 0.1600 0.041 Uiso 1 1 calc R U . . .
C2 C 0.12532(8) 0.3799(2) 0.20590(13) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.15037(8) 0.3149(2) 0.16819(13) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.1533 0.3397 0.1218 0.026 Uiso 1 1 calc R U . . .
C4 C 0.17160(8) 0.2180(2) 0.19061(13) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.20175(9) 0.1757(3) 0.14461(15) 0.0297(6) Uani 1 1 d . . . . .
H5A H 0.2286 0.1807 0.1701 0.044 Uiso 1 1 calc R U . . .
H5B H 0.2005 0.2216 0.1019 0.044 Uiso 1 1 calc R U . . .
H5C H 0.1958 0.0973 0.1318 0.044 Uiso 1 1 calc R U . . .
C6 C 0.09093(8) 0.4248(2) 0.30642(13) 0.0194(5) Uani 1 1 d . . . . .
C7 C 0.04918(8) 0.4297(2) 0.29300(14) 0.0236(6) Uani 1 1 d . . . . .
C8 C 0.02878(9) 0.5046(2) 0.33228(15) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.0005 0.5095 0.3238 0.033 Uiso 1 1 calc R U . . .
C9 C 0.04908(9) 0.5717(2) 0.38333(15) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.0348 0.6231 0.4092 0.034 Uiso 1 1 calc R U . . .
C10 C 0.09027(9) 0.5642(2) 0.39674(14) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.1039 0.6106 0.4320 0.030 Uiso 1 1 calc R U . . .
C11 C 0.11215(8) 0.4899(2) 0.35948(13) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.02529(9) 0.3558(3) 0.23828(17) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.0447 0.3116 0.2134 0.039 Uiso 1 1 calc R U . . .
C13 C -0.00057(10) 0.2724(3) 0.2743(2) 0.0432(8) Uani 1 1 d . . . . .
H13A H -0.0189 0.3138 0.3015 0.065 Uiso 1 1 calc R U . . .
H13B H 0.0167 0.2238 0.3060 0.065 Uiso 1 1 calc R U . . .
H13C H -0.0161 0.2264 0.2386 0.065 Uiso 1 1 calc R U . . .
C14 C -0.00037(11) 0.4262(3) 0.18305(19) 0.0479(9) Uani 1 1 d . . . . .
H14A H -0.0209 0.4665 0.2057 0.072 Uiso 1 1 calc R U . . .
H14B H -0.0132 0.3767 0.1464 0.072 Uiso 1 1 calc R U . . .
H14C H 0.0167 0.4805 0.1619 0.072 Uiso 1 1 calc R U . . .
C15 C 0.15713(8) 0.4819(2) 0.37557(14) 0.0241(6) Uani 1 1 d . . . . .
H15 H 0.1660 0.4118 0.3529 0.029 Uiso 1 1 calc R U . . .
C16 C 0.17036(9) 0.4729(3) 0.45473(15) 0.0316(7) Uani 1 1 d . . . . .
H16A H 0.1563 0.4103 0.4745 0.047 Uiso 1 1 calc R U . . .
H16B H 0.1639 0.5430 0.4779 0.047 Uiso 1 1 calc R U . . .
H16C H 0.1993 0.4598 0.4624 0.047 Uiso 1 1 calc R U . . .
C17 C 0.17800(10) 0.5812(3) 0.34417(17) 0.0351(7) Uani 1 1 d . . . . .
H17A H 0.2070 0.5739 0.3555 0.053 Uiso 1 1 calc R U . . .
H17B H 0.1690 0.6515 0.3639 0.053 Uiso 1 1 calc R U . . .
H17C H 0.1714 0.5818 0.2930 0.053 Uiso 1 1 calc R U . . .
C18 C 0.19333(8) 0.0723(2) 0.27499(13) 0.0193(5) Uani 1 1 d . . . . .
C19 C 0.22803(8) 0.0981(2) 0.32002(14) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.25178(9) 0.0086(2) 0.34749(14) 0.0258(6) Uani 1 1 d . . . . .
H20 H 0.2752 0.0238 0.3785 0.031 Uiso 1 1 calc R U . . .
C21 C 0.24180(9) -0.1015(2) 0.33043(15) 0.0263(6) Uani 1 1 d . . . . .
H21 H 0.2582 -0.1612 0.3498 0.032 Uiso 1 1 calc R U . . .
C22 C 0.20775(9) -0.1247(2) 0.28492(14) 0.0248(6) Uani 1 1 d . . . . .
H22 H 0.2012 -0.2005 0.2730 0.030 Uiso 1 1 calc R U . . .
C23 C 0.18289(8) -0.0387(2) 0.25632(14) 0.0222(5) Uani 1 1 d . . . . .
C24 C 0.24107(9) 0.2186(2) 0.33756(16) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.2190 0.2703 0.3188 0.037 Uiso 1 1 calc R U . . .
C25 C 0.24992(11) 0.2383(3) 0.41671(17) 0.0400(8) Uani 1 1 d . . . . .
H25A H 0.2727 0.1919 0.4354 0.060 Uiso 1 1 calc R U . . .
H25B H 0.2264 0.2180 0.4400 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2563 0.3178 0.4255 0.060 Uiso 1 1 calc R U . . .
C26 C 0.27894(14) 0.2488(3) 0.30279(19) 0.0546(11) Uani 1 1 d . . . . .
H26A H 0.3012 0.2007 0.3220 0.082 Uiso 1 1 calc R U . . .
H26B H 0.2859 0.3277 0.3124 0.082 Uiso 1 1 calc R U . . .
H26C H 0.2738 0.2373 0.2519 0.082 Uiso 1 1 calc R U . . .
C27 C 0.14599(8) -0.0672(2) 0.20584(14) 0.0241(6) Uani 1 1 d . . . . .
H27 H 0.1333 0.0050 0.1886 0.029 Uiso 1 1 calc R U . . .
C28 C 0.11499(9) -0.1339(3) 0.24186(16) 0.0312(6) Uani 1 1 d . . . . .
H28A H 0.1067 -0.0900 0.2811 0.047 Uiso 1 1 calc R U . . .
H28B H 0.1268 -0.2051 0.2596 0.047 Uiso 1 1 calc R U . . .
H28C H 0.0916 -0.1492 0.2079 0.047 Uiso 1 1 calc R U . . .
C29 C 0.15710(10) -0.1325(3) 0.14175(16) 0.0357(7) Uani 1 1 d . . . . .
H29A H 0.1680 -0.2061 0.1568 0.054 Uiso 1 1 calc R U . . .
H29B H 0.1772 -0.0904 0.1192 0.054 Uiso 1 1 calc R U . . .
H29C H 0.1332 -0.1429 0.1082 0.054 Uiso 1 1 calc R U . . .
C30 C 0.06478(9) 0.1663(2) 0.46682(15) 0.0280(6) Uani 1 1 d . . . . .
H30A H 0.0442 0.1217 0.4877 0.034 Uiso 1 1 calc R U . . .
H30B H 0.0621 0.1512 0.4156 0.034 Uiso 1 1 calc R U . . .
C31 C 0.05816(9) 0.2901(2) 0.47943(15) 0.0281(6) Uani 1 1 d . . . . .
H31A H 0.0315 0.3121 0.4562 0.034 Uiso 1 1 calc R U . . .
H31B H 0.0785 0.3341 0.4576 0.034 Uiso 1 1 calc R U . . .
C32 C 0.06061(10) 0.3195(3) 0.55791(16) 0.0330(7) Uani 1 1 d . . . . .
H32A H 0.0378 0.2845 0.5782 0.040 Uiso 1 1 calc R U . . .
H32B H 0.0855 0.2877 0.5824 0.040 Uiso 1 1 calc R U . . .
C33 C 0.06001(10) 0.4461(3) 0.57075(18) 0.0395(8) Uani 1 1 d . . . . .
H33A H 0.0616 0.4607 0.6214 0.059 Uiso 1 1 calc R U . . .
H33B H 0.0351 0.4779 0.5474 0.059 Uiso 1 1 calc R U . . .
H33C H 0.0829 0.4810 0.5517 0.059 Uiso 1 1 calc R U . . .
C34 C 0.14771(9) -0.1002(2) 0.43356(15) 0.0277(6) Uani 1 1 d . . . . .
H34A H 0.1764 -0.0913 0.4505 0.033 Uiso 1 1 calc R U . . .
H34B H 0.1455 -0.1549 0.3943 0.033 Uiso 1 1 calc R U . . .
C35 C 0.12615(9) -0.1461(2) 0.49249(14) 0.0260(6) Uani 1 1 d . . . . .
H35A H 0.1320 -0.0975 0.5344 0.031 Uiso 1 1 calc R U . . .
H35B H 0.1367 -0.2221 0.5050 0.031 Uiso 1 1 calc R U . . .
C36 C 0.08114(9) -0.1534(2) 0.47430(18) 0.0340(7) Uani 1 1 d . . . . .
H36A H 0.0753 -0.1969 0.4303 0.041 Uiso 1 1 calc R U . . .
H36B H 0.0703 -0.0767 0.4657 0.041 Uiso 1 1 calc R U . . .
C37 C 0.05999(11) -0.2088(3) 0.5322(2) 0.0469(9) Uani 1 1 d . . . . .
H37A H 0.0667 -0.1682 0.5765 0.070 Uiso 1 1 calc R U . . .
H37B H 0.0688 -0.2871 0.5380 0.070 Uiso 1 1 calc R U . . .
H37C H 0.0310 -0.2066 0.5192 0.070 Uiso 1 1 calc R U . . .
C38 C 0.34147(9) 0.5155(2) 0.74306(14) 0.0256(6) Uani 1 1 d . . . . .
H38A H 0.3134 0.5047 0.7511 0.038 Uiso 1 1 calc R U . . .
H38B H 0.3587 0.5038 0.7872 0.038 Uiso 1 1 calc R U . . .
H38C H 0.3486 0.4613 0.7079 0.038 Uiso 1 1 calc R U . . .
C39 C 0.34717(8) 0.6334(2) 0.71682(13) 0.0199(5) Uani 1 1 d . . . . .
C40 C 0.33623(8) 0.7210(2) 0.76035(13) 0.0216(5) Uani 1 1 d . . . . .
H40 H 0.3313 0.6999 0.8065 0.026 Uiso 1 1 calc R U . . .
C41 C 0.33169(8) 0.8353(2) 0.74404(13) 0.0209(5) Uani 1 1 d . . . . .
C42 C 0.31174(10) 0.9069(3) 0.79490(15) 0.0309(7) Uani 1 1 d . . . . .
H42A H 0.3217 0.9841 0.7934 0.046 Uiso 1 1 calc R U . . .
H42B H 0.3178 0.8768 0.8426 0.046 Uiso 1 1 calc R U . . .
H42C H 0.2827 0.9064 0.7818 0.046 Uiso 1 1 calc R U . . .
C43 C 0.36822(8) 0.5618(2) 0.60734(13) 0.0191(5) Uani 1 1 d . . . . .
C44 C 0.40592(8) 0.5105(2) 0.61144(14) 0.0219(5) Uani 1 1 d . . . . .
C45 C 0.41274(9) 0.4318(2) 0.56009(15) 0.0248(6) Uani 1 1 d . . . . .
H45 H 0.4381 0.3958 0.5620 0.030 Uiso 1 1 calc R U . . .
C46 C 0.38326(9) 0.4052(2) 0.50643(14) 0.0261(6) Uani 1 1 d . . . . .
H46 H 0.3885 0.3517 0.4718 0.031 Uiso 1 1 calc R U . . .
C47 C 0.34603(9) 0.4565(2) 0.50310(14) 0.0242(6) Uani 1 1 d . . . . .
H47 H 0.3259 0.4371 0.4663 0.029 Uiso 1 1 calc R U . . .
C48 C 0.33768(8) 0.5361(2) 0.55283(13) 0.0205(5) Uani 1 1 d . . . . .
C49 C 0.43909(8) 0.5395(2) 0.66897(15) 0.0252(6) Uani 1 1 d . . . . .
H49 H 0.4291 0.6015 0.6977 0.030 Uiso 1 1 calc R U . . .
C50 C 0.44946(10) 0.4393(3) 0.71830(16) 0.0343(7) Uani 1 1 d . . . . .
H50A H 0.4255 0.4156 0.7393 0.051 Uiso 1 1 calc R U . . .
H50B H 0.4703 0.4615 0.7556 0.051 Uiso 1 1 calc R U . . .
H50C H 0.4592 0.3768 0.6915 0.051 Uiso 1 1 calc R U . . .
C51 C 0.47649(9) 0.5820(3) 0.63885(16) 0.0330(7) Uani 1 1 d . . . . .
H51A H 0.4966 0.6038 0.6774 0.049 Uiso 1 1 calc R U . . .
H51B H 0.4696 0.6472 0.6087 0.049 Uiso 1 1 calc R U . . .
H51C H 0.4873 0.5223 0.6111 0.049 Uiso 1 1 calc R U . . .
C52 C 0.29686(8) 0.5920(2) 0.54892(13) 0.0216(5) Uani 1 1 d . . . . .
H52 H 0.3000 0.6635 0.5765 0.026 Uiso 1 1 calc R U . . .
C53 C 0.26703(9) 0.5177(3) 0.58243(16) 0.0303(6) Uani 1 1 d . . . . .
H53A H 0.2410 0.5557 0.5796 0.045 Uiso 1 1 calc R U . . .
H53B H 0.2769 0.5040 0.6318 0.045 Uiso 1 1 calc R U . . .
H53C H 0.2641 0.4460 0.5573 0.045 Uiso 1 1 calc R U . . .
C54 C 0.28023(9) 0.6220(2) 0.47321(14) 0.0272(6) Uani 1 1 d . . . . .
H54A H 0.2991 0.6714 0.4526 0.041 Uiso 1 1 calc R U . . .
H54B H 0.2545 0.6607 0.4735 0.041 Uiso 1 1 calc R U . . .
H54C H 0.2764 0.5531 0.4452 0.041 Uiso 1 1 calc R U . . .
C55 C 0.33146(8) 0.9951(2) 0.66485(13) 0.0201(5) Uani 1 1 d . . . . .
C56 C 0.29369(8) 1.0113(2) 0.62801(13) 0.0230(6) Uani 1 1 d . . . . .
C57 C 0.28386(9) 1.1182(2) 0.60128(15) 0.0280(6) Uani 1 1 d . . . . .
H57 H 0.2583 1.1310 0.5761 0.034 Uiso 1 1 calc R U . . .
C58 C 0.31096(10) 1.2055(2) 0.61119(16) 0.0319(7) Uani 1 1 d . . . . .
H58 H 0.3041 1.2775 0.5921 0.038 Uiso 1 1 calc R U . . .
C59 C 0.34792(9) 1.1885(2) 0.64864(15) 0.0295(6) Uani 1 1 d . . . . .
H59 H 0.3661 1.2495 0.6556 0.035 Uiso 1 1 calc R U . . .
C60 C 0.35904(9) 1.0834(2) 0.67639(13) 0.0231(6) Uani 1 1 d . . . . .
C61 C 0.26272(9) 0.9175(2) 0.61526(16) 0.0281(6) Uani 1 1 d . . . . .
H61 H 0.2745 0.8471 0.6372 0.034 Uiso 1 1 calc R U . . .
C62 C 0.25204(10) 0.8963(3) 0.53673(17) 0.0367(7) Uani 1 1 d . . . . .
H62A H 0.2330 0.8338 0.5300 0.055 Uiso 1 1 calc R U . . .
H62B H 0.2763 0.8773 0.5153 0.055 Uiso 1 1 calc R U . . .
H62C H 0.2399 0.9640 0.5144 0.055 Uiso 1 1 calc R U . . .
C63 C 0.22483(10) 0.9455(3) 0.64930(18) 0.0396(8) Uani 1 1 d . . . . .
H63A H 0.2321 0.9660 0.6987 0.059 Uiso 1 1 calc R U . . .
H63B H 0.2072 0.8798 0.6467 0.059 Uiso 1 1 calc R U . . .
H63C H 0.2110 1.0086 0.6243 0.059 Uiso 1 1 calc R U . . .
C64 C 0.39969(9) 1.0679(2) 0.71846(15) 0.0282(6) Uani 1 1 d . . . . .
H64 H 0.4025 0.9868 0.7318 0.034 Uiso 1 1 calc R U . . .
C65 C 0.43382(10) 1.0974(3) 0.67505(17) 0.0361(7) Uani 1 1 d . . . . .
H65A H 0.4595 1.0820 0.7027 0.054 Uiso 1 1 calc R U . . .
H65B H 0.4323 1.1773 0.6625 0.054 Uiso 1 1 calc R U . . .
H65C H 0.4315 1.0520 0.6321 0.054 Uiso 1 1 calc R U . . .
C66 C 0.40263(11) 1.1373(3) 0.78678(17) 0.0393(8) Uani 1 1 d . . . . .
H66A H 0.4284 1.1226 0.8145 0.059 Uiso 1 1 calc R U . . .
H66B H 0.3808 1.1160 0.8142 0.059 Uiso 1 1 calc R U . . .
H66C H 0.4005 1.2174 0.7752 0.059 Uiso 1 1 calc R U . . .
C67 C 0.40617(9) 0.7083(2) 0.43440(15) 0.0288(6) Uani 1 1 d . . . . .
H67A H 0.3911 0.7030 0.3870 0.035 Uiso 1 1 calc R U . . .
H67B H 0.3931 0.6590 0.4667 0.035 Uiso 1 1 calc R U . . .
C68 C 0.44896(10) 0.6725(3) 0.43180(16) 0.0326(7) Uani 1 1 d . . . . .
H68A H 0.4493 0.5927 0.4171 0.039 Uiso 1 1 calc R U . . .
H68B H 0.4633 0.6776 0.4798 0.039 Uiso 1 1 calc R U . . .
C69 C 0.47138(9) 0.7415(3) 0.38234(16) 0.0329(7) Uani 1 1 d . . . . .
H69A H 0.5000 0.7201 0.3888 0.040 Uiso 1 1 calc R U . . .
H69B H 0.4695 0.8219 0.3947 0.040 Uiso 1 1 calc R U . . .
C70 C 0.45531(11) 0.7255(4) 0.30551(18) 0.0508(10) Uani 1 1 d . . . . .
H70A H 0.4275 0.7517 0.2980 0.076 Uiso 1 1 calc R U . . .
H70B H 0.4564 0.6457 0.2933 0.076 Uiso 1 1 calc R U . . .
H70C H 0.4716 0.7688 0.2758 0.076 Uiso 1 1 calc R U . . .
C71 C 0.37756(10) 1.0952(2) 0.46694(17) 0.0333(7) Uani 1 1 d . . . . .
H71A H 0.3773 1.1613 0.4983 0.040 Uiso 1 1 calc R U . . .
H71B H 0.3521 1.0945 0.4356 0.040 Uiso 1 1 calc R U . . .
C72 C 0.41206(10) 1.1057(2) 0.42303(15) 0.0315(7) Uani 1 1 d . . . . .
H72A H 0.4075 1.1721 0.3920 0.038 Uiso 1 1 calc R U . . .
H72B H 0.4125 1.0385 0.3926 0.038 Uiso 1 1 calc R U . . .
C73 C 0.45261(10) 1.1172(3) 0.46597(16) 0.0357(7) Uani 1 1 d . . . . .
H73A H 0.4564 1.0536 0.4994 0.043 Uiso 1 1 calc R U . . .
H73B H 0.4530 1.1875 0.4937 0.043 Uiso 1 1 calc R U . . .
C74 C 0.48720(11) 1.1191(3) 0.42069(19) 0.0439(8) Uani 1 1 d . . . . .
H74A H 0.5123 1.1330 0.4506 0.066 Uiso 1 1 calc R U . . .
H74B H 0.4828 1.1789 0.3855 0.066 Uiso 1 1 calc R U . . .
H74C H 0.4887 1.0465 0.3969 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 H1 1.47(2) . ?
Ga1 O1 1.8717(18) . ?
Ga1 N2 1.929(2) . ?
Ga1 N1 1.936(2) . ?
Ga2 H2 1.47(2) . ?
Ga2 O5 1.8547(17) . ?
Ga2 N4 1.928(2) . ?
Ga2 N3 1.939(2) . ?
P1 O2 1.465(2) . ?
P1 O1 1.529(2) . ?
P1 O3 1.594(2) . ?
P1 O4 1.595(2) . ?
P2 O6 1.467(2) . ?
P2 O5 1.5284(18) . ?
P2 O8 1.580(2) . ?
P2 O7 1.595(2) . ?
O3 C30 1.438(3) . ?
O4 C34 1.451(3) . ?
O7 C67 1.453(3) . ?
O8 C71 1.444(3) . ?
N1 C2 1.328(3) . ?
N1 C6 1.442(3) . ?
N2 C4 1.334(3) . ?
N2 C18 1.449(3) . ?
N3 C39 1.320(3) . ?
N3 C43 1.443(3) . ?
N4 C41 1.330(3) . ?
N4 C55 1.446(3) . ?
C1 C2 1.513(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.501(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.407(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.526(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.395(4) . ?
C11 C15 1.513(4) . ?
C12 C13 1.533(5) . ?
C12 C14 1.537(4) . ?
C15 C17 1.531(4) . ?
C15 C16 1.534(4) . ?
C18 C23 1.403(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.526(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.395(4) . ?
C23 C27 1.524(4) . ?
C24 C25 1.528(4) . ?
C24 C26 1.543(5) . ?
C27 C29 1.532(4) . ?
C27 C28 1.533(4) . ?
C30 C31 1.514(4) . ?
C31 C32 1.535(4) . ?
C32 C33 1.527(4) . ?
C34 C35 1.508(4) . ?
C35 C36 1.518(4) . ?
C36 C37 1.530(5) . ?
C38 C39 1.510(4) . ?
C39 C40 1.408(4) . ?
C40 C41 1.400(4) . ?
C41 C42 1.506(4) . ?
C43 C44 1.402(4) . ?
C43 C48 1.414(4) . ?
C44 C45 1.395(4) . ?
C44 C49 1.517(4) . ?
C45 C46 1.383(4) . ?
C46 C47 1.388(4) . ?
C47 C48 1.392(4) . ?
C48 C52 1.520(4) . ?
C49 C51 1.526(4) . ?
C49 C50 1.537(4) . ?
C52 C53 1.530(4) . ?
C52 C54 1.536(4) . ?
C55 C56 1.396(4) . ?
C55 C60 1.403(4) . ?
C56 C57 1.397(4) . ?
C56 C61 1.528(4) . ?
C57 C58 1.381(4) . ?
C58 C59 1.379(5) . ?
C59 C60 1.393(4) . ?
C60 C64 1.519(4) . ?
C61 C62 1.526(4) . ?
C61 C63 1.530(4) . ?
C64 C65 1.530(4) . ?
C64 C66 1.540(4) . ?
C67 C68 1.507(4) . ?
C68 C69 1.515(4) . ?
C69 C70 1.521(5) . ?
C71 C72 1.511(4) . ?
C72 C73 1.518(4) . ?
C73 C74 1.525(5) . ?

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
H1 Ga1 O1 111.5(11) . . ?
H1 Ga1 N2 118.4(11) . . ?
O1 Ga1 N2 110.10(9) . . ?
H1 Ga1 N1 114.3(11) . . ?
O1 Ga1 N1 103.97(8) . . ?
N2 Ga1 N1 96.93(9) . . ?
H2 Ga2 O5 115.9(11) . . ?
H2 Ga2 N4 118.7(11) . . ?
O5 Ga2 N4 105.77(8) . . ?
H2 Ga2 N3 114.1(11) . . ?
O5 Ga2 N3 102.36(8) . . ?
N4 Ga2 N3 97.34(9) . . ?
O2 P1 O1 118.58(11) . . ?
O2 P1 O3 107.66(11) . . ?
O1 P1 O3 107.71(11) . . ?
O2 P1 O4 114.04(11) . . ?
O1 P1 O4 102.33(10) . . ?
O3 P1 O4 105.69(11) . . ?
O6 P2 O5 114.99(12) . . ?
O6 P2 O8 114.40(11) . . ?
O5 P2 O8 104.77(10) . . ?
O6 P2 O7 113.82(11) . . ?
O5 P2 O7 106.99(10) . . ?
O8 P2 O7 100.45(11) . . ?
P1 O1 Ga1 128.88(11) . . ?
C30 O3 P1 122.24(17) . . ?
C34 O4 P1 120.92(17) . . ?
P2 O5 Ga2 128.36(12) . . ?
C67 O7 P2 118.02(18) . . ?
C71 O8 P2 120.78(19) . . ?
C2 N1 C6 120.9(2) . . ?
C2 N1 Ga1 119.96(18) . . ?
C6 N1 Ga1 118.98(16) . . ?
C4 N2 C18 121.3(2) . . ?
C4 N2 Ga1 119.68(18) . . ?
C18 N2 Ga1 118.83(16) . . ?
C39 N3 C43 123.7(2) . . ?
C39 N3 Ga2 120.64(18) . . ?
C43 N3 Ga2 115.60(16) . . ?
C41 N4 C55 122.2(2) . . ?
C41 N4 Ga2 120.00(18) . . ?
C55 N4 Ga2 117.79(16) . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 119.9(2) . . ?
C3 C2 C1 116.2(2) . . ?
C4 C3 C2 127.8(2) . . ?
N2 C4 C3 124.0(2) . . ?
N2 C4 C5 119.2(2) . . ?
C3 C4 C5 116.8(2) . . ?
C7 C6 C11 121.8(2) . . ?
C7 C6 N1 119.6(2) . . ?
C11 C6 N1 118.5(2) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 119.0(3) . . ?
C6 C7 C12 122.8(2) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C6 117.6(3) . . ?
C10 C11 C15 120.5(2) . . ?
C6 C11 C15 121.9(2) . . ?
C7 C12 C13 110.3(3) . . ?
C7 C12 C14 111.7(3) . . ?
C13 C12 C14 111.0(3) . . ?
C11 C15 C17 111.3(2) . . ?
C11 C15 C16 112.3(2) . . ?
C17 C15 C16 110.2(2) . . ?
C23 C18 C19 121.9(2) . . ?
C23 C18 N2 119.4(2) . . ?
C19 C18 N2 118.6(2) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C24 119.6(2) . . ?
C18 C19 C24 122.6(2) . . ?
C21 C20 C19 121.3(3) . . ?
C20 C21 C22 119.9(3) . . ?
C21 C22 C23 121.2(3) . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C27 119.7(2) . . ?
C18 C23 C27 122.3(2) . . ?
C19 C24 C25 112.5(3) . . ?
C19 C24 C26 110.8(3) . . ?
C25 C24 C26 108.1(3) . . ?
C23 C27 C29 111.5(2) . . ?
C23 C27 C28 112.2(2) . . ?
C29 C27 C28 109.6(2) . . ?
O3 C30 C31 110.1(2) . . ?
C30 C31 C32 112.6(2) . . ?
C33 C32 C31 112.5(3) . . ?
O4 C34 C35 112.6(2) . . ?
C34 C35 C36 113.5(2) . . ?
C35 C36 C37 113.0(3) . . ?
N3 C39 C40 123.4(2) . . ?
N3 C39 C38 120.5(2) . . ?
C40 C39 C38 116.1(2) . . ?
C41 C40 C39 128.1(2) . . ?
N4 C41 C40 124.2(2) . . ?
N4 C41 C42 119.0(2) . . ?
C40 C41 C42 116.8(2) . . ?
C44 C43 C48 121.7(2) . . ?
C44 C43 N3 119.4(2) . . ?
C48 C43 N3 118.6(2) . . ?
C45 C44 C43 118.1(3) . . ?
C45 C44 C49 119.9(2) . . ?
C43 C44 C49 122.0(2) . . ?
C46 C45 C44 121.1(3) . . ?
C45 C46 C47 120.2(3) . . ?
C46 C47 C48 121.1(3) . . ?
C47 C48 C43 117.8(3) . . ?
C47 C48 C52 120.9(2) . . ?
C43 C48 C52 121.3(2) . . ?
C44 C49 C51 111.8(2) . . ?
C44 C49 C50 111.6(2) . . ?
C51 C49 C50 110.4(2) . . ?
C48 C52 C53 110.9(2) . . ?
C48 C52 C54 112.4(2) . . ?
C53 C52 C54 110.0(2) . . ?
C56 C55 C60 121.7(2) . . ?
C56 C55 N4 119.1(2) . . ?
C60 C55 N4 119.0(2) . . ?
C55 C56 C57 118.4(3) . . ?
C55 C56 C61 123.1(2) . . ?
C57 C56 C61 118.5(3) . . ?
C58 C57 C56 120.6(3) . . ?
C59 C58 C57 120.3(3) . . ?
C58 C59 C60 121.2(3) . . ?
C59 C60 C55 117.9(3) . . ?
C59 C60 C64 119.9(3) . . ?
C55 C60 C64 122.2(2) . . ?
C62 C61 C56 111.1(2) . . ?
C62 C61 C63 109.8(3) . . ?
C56 C61 C63 111.0(2) . . ?
C60 C64 C65 111.7(2) . . ?
C60 C64 C66 110.7(2) . . ?
C65 C64 C66 110.8(2) . . ?
O7 C67 C68 107.7(2) . . ?
C67 C68 C69 114.2(2) . . ?
C68 C69 C70 112.8(3) . . ?
O8 C71 C72 111.5(2) . . ?
C71 C72 C73 113.9(3) . . ?
C72 C73 C74 112.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Ga1 131.64(15) . . . . ?
O3 P1 O1 Ga1 -105.91(15) . . . . ?
O4 P1 O1 Ga1 5.21(18) . . . . ?
H1 Ga1 O1 P1 44.9(12) . . . . ?
N2 Ga1 O1 P1 -88.60(16) . . . . ?
N1 Ga1 O1 P1 168.49(15) . . . . ?
O2 P1 O3 C30 165.3(2) . . . . ?
O1 P1 O3 C30 36.3(2) . . . . ?
O4 P1 O3 C30 -72.5(2) . . . . ?
O2 P1 O4 C34 24.8(2) . . . . ?
O1 P1 O4 C34 154.1(2) . . . . ?
O3 P1 O4 C34 -93.2(2) . . . . ?
O6 P2 O5 Ga2 -169.17(13) . . . . ?
O8 P2 O5 Ga2 -42.70(17) . . . . ?
O7 P2 O5 Ga2 63.37(16) . . . . ?
H2 Ga2 O5 P2 -23.9(13) . . . . ?
N4 Ga2 O5 P2 109.78(15) . . . . ?
N3 Ga2 O5 P2 -148.82(14) . . . . ?
O6 P2 O7 C67 -63.6(2) . . . . ?
O5 P2 O7 C67 64.6(2) . . . . ?
O8 P2 O7 C67 173.72(18) . . . . ?
O6 P2 O8 C71 -22.8(3) . . . . ?
O5 P2 O8 C71 -149.7(2) . . . . ?
O7 P2 O8 C71 99.5(2) . . . . ?
C6 N1 C2 C3 173.0(2) . . . . ?
Ga1 N1 C2 C3 -11.8(4) . . . . ?
C6 N1 C2 C1 -6.9(4) . . . . ?
Ga1 N1 C2 C1 168.25(19) . . . . ?
N1 C2 C3 C4 -10.8(4) . . . . ?
C1 C2 C3 C4 169.2(3) . . . . ?
C18 N2 C4 C3 -171.6(2) . . . . ?
Ga1 N2 C4 C3 14.1(3) . . . . ?
C18 N2 C4 C5 7.6(4) . . . . ?
Ga1 N2 C4 C5 -166.67(19) . . . . ?
C2 C3 C4 N2 9.4(4) . . . . ?
C2 C3 C4 C5 -169.8(3) . . . . ?
C2 N1 C6 C7 88.2(3) . . . . ?
Ga1 N1 C6 C7 -87.0(3) . . . . ?
C2 N1 C6 C11 -93.7(3) . . . . ?
Ga1 N1 C6 C11 91.1(3) . . . . ?
C11 C6 C7 C8 2.2(4) . . . . ?
N1 C6 C7 C8 -179.8(2) . . . . ?
C11 C6 C7 C12 -176.9(3) . . . . ?
N1 C6 C7 C12 1.2(4) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C12 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C6 1.6(4) . . . . ?
C9 C10 C11 C15 -179.2(3) . . . . ?
C7 C6 C11 C10 -2.8(4) . . . . ?
N1 C6 C11 C10 179.1(2) . . . . ?
C7 C6 C11 C15 178.0(2) . . . . ?
N1 C6 C11 C15 -0.1(4) . . . . ?
C8 C7 C12 C13 -65.9(3) . . . . ?
C6 C7 C12 C13 113.1(3) . . . . ?
C8 C7 C12 C14 58.0(4) . . . . ?
C6 C7 C12 C14 -122.9(3) . . . . ?
C10 C11 C15 C17 -76.8(3) . . . . ?
C6 C11 C15 C17 102.3(3) . . . . ?
C10 C11 C15 C16 47.2(3) . . . . ?
C6 C11 C15 C16 -133.6(3) . . . . ?
C4 N2 C18 C23 -93.1(3) . . . . ?
Ga1 N2 C18 C23 81.2(3) . . . . ?
C4 N2 C18 C19 89.7(3) . . . . ?
Ga1 N2 C18 C19 -96.0(2) . . . . ?
C23 C18 C19 C20 -1.5(4) . . . . ?
N2 C18 C19 C20 175.7(2) . . . . ?
C23 C18 C19 C24 176.5(3) . . . . ?
N2 C18 C19 C24 -6.4(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C24 C19 C20 C21 -177.3(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C21 C22 C23 C27 179.3(3) . . . . ?
C19 C18 C23 C22 1.2(4) . . . . ?
N2 C18 C23 C22 -176.0(2) . . . . ?
C19 C18 C23 C27 -178.2(2) . . . . ?
N2 C18 C23 C27 4.7(4) . . . . ?
C20 C19 C24 C25 -52.9(4) . . . . ?
C18 C19 C24 C25 129.2(3) . . . . ?
C20 C19 C24 C26 68.3(4) . . . . ?
C18 C19 C24 C26 -109.6(3) . . . . ?
C22 C23 C27 C29 -58.0(3) . . . . ?
C18 C23 C27 C29 121.3(3) . . . . ?
C22 C23 C27 C28 65.4(3) . . . . ?
C18 C23 C27 C28 -115.3(3) . . . . ?
P1 O3 C30 C31 -100.3(2) . . . . ?
O3 C30 C31 C32 -61.0(3) . . . . ?
C30 C31 C32 C33 171.7(3) . . . . ?
P1 O4 C34 C35 74.0(3) . . . . ?
O4 C34 C35 C36 53.6(3) . . . . ?
C34 C35 C36 C37 175.4(3) . . . . ?
C43 N3 C39 C40 -172.5(2) . . . . ?
Ga2 N3 C39 C40 10.5(4) . . . . ?
C43 N3 C39 C38 6.9(4) . . . . ?
Ga2 N3 C39 C38 -170.16(19) . . . . ?
N3 C39 C40 C41 11.6(5) . . . . ?
C38 C39 C40 C41 -167.8(3) . . . . ?
C55 N4 C41 C40 167.5(3) . . . . ?
Ga2 N4 C41 C40 -10.4(4) . . . . ?
C55 N4 C41 C42 -12.1(4) . . . . ?
Ga2 N4 C41 C42 170.0(2) . . . . ?
C39 C40 C41 N4 -11.7(5) . . . . ?
C39 C40 C41 C42 167.9(3) . . . . ?
C39 N3 C43 C44 -91.8(3) . . . . ?
Ga2 N3 C43 C44 85.4(2) . . . . ?
C39 N3 C43 C48 93.7(3) . . . . ?
Ga2 N3 C43 C48 -89.1(2) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
N3 C43 C44 C45 -174.7(2) . . . . ?
C48 C43 C44 C49 178.8(2) . . . . ?
N3 C43 C44 C49 4.4(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C49 C44 C45 C46 -178.9(3) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C46 C47 C48 C43 -0.8(4) . . . . ?
C46 C47 C48 C52 180.0(2) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
N3 C43 C48 C47 175.0(2) . . . . ?
C44 C43 C48 C52 179.9(2) . . . . ?
N3 C43 C48 C52 -5.8(4) . . . . ?
C45 C44 C49 C51 57.3(3) . . . . ?
C43 C44 C49 C51 -121.8(3) . . . . ?
C45 C44 C49 C50 -66.9(3) . . . . ?
C43 C44 C49 C50 114.0(3) . . . . ?
C47 C48 C52 C53 82.9(3) . . . . ?
C43 C48 C52 C53 -96.3(3) . . . . ?
C47 C48 C52 C54 -40.6(3) . . . . ?
C43 C48 C52 C54 140.1(2) . . . . ?
C41 N4 C55 C56 -80.2(3) . . . . ?
Ga2 N4 C55 C56 97.7(2) . . . . ?
C41 N4 C55 C60 104.5(3) . . . . ?
Ga2 N4 C55 C60 -77.6(3) . . . . ?
C60 C55 C56 C57 1.1(4) . . . . ?
N4 C55 C56 C57 -174.1(2) . . . . ?
C60 C55 C56 C61 -179.2(2) . . . . ?
N4 C55 C56 C61 5.6(4) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
C61 C56 C57 C58 -179.7(3) . . . . ?
C56 C57 C58 C59 -1.0(4) . . . . ?
C57 C58 C59 C60 0.9(4) . . . . ?
C58 C59 C60 C55 0.2(4) . . . . ?
C58 C59 C60 C64 -179.0(3) . . . . ?
C56 C55 C60 C59 -1.2(4) . . . . ?
N4 C55 C60 C59 174.0(2) . . . . ?
C56 C55 C60 C64 177.9(2) . . . . ?
N4 C55 C60 C64 -6.9(4) . . . . ?
C55 C56 C61 C62 -119.0(3) . . . . ?
C57 C56 C61 C62 60.6(3) . . . . ?
C55 C56 C61 C63 118.6(3) . . . . ?
C57 C56 C61 C63 -61.8(3) . . . . ?
C59 C60 C64 C65 -59.3(3) . . . . ?
C55 C60 C64 C65 121.6(3) . . . . ?
C59 C60 C64 C66 64.8(3) . . . . ?
C55 C60 C64 C66 -114.3(3) . . . . ?
P2 O7 C67 C68 -172.47(18) . . . . ?
O7 C67 C68 C69 -61.1(3) . . . . ?
C67 C68 C69 C70 -66.9(4) . . . . ?
P2 O8 C71 C72 -82.8(3) . . . . ?
O8 C71 C72 C73 -63.7(3) . . . . ?
C71 C72 C73 C74 175.8(3) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.063

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1402166'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-08-24 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          512-514
_chemical_formula_moiety         'C36 H49 Ga N2 O3 S'
_chemical_formula_sum            'C36 H49 Ga N2 O3 S'
_chemical_formula_weight         659.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   13.3128(5)
_cell_length_b                   16.2936(7)
_cell_length_c                   16.3509(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.3947(9)
_cell_angle_gamma                90
_cell_volume                     3464.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.326
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            31459
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6332
_reflns_number_gt                5951
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+3.0996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic phasing'
_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         6332
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.77744(2) 0.19991(2) 0.50079(2) 0.01121(6) Uani 1 1 d . . . . .
H1 H 0.8314(14) 0.1228(11) 0.4957(11) 0.013 Uiso 1 1 d . U . . .
S1 S 0.63713(3) 0.16987(3) 0.32569(3) 0.01720(10) Uani 1 1 d . . . . .
O1 O 0.66876(9) 0.21733(7) 0.40721(7) 0.0176(3) Uani 1 1 d . . . . .
O2 O 0.53398(10) 0.14048(8) 0.31831(8) 0.0264(3) Uani 1 1 d . . . . .
O3 O 0.71383(11) 0.11075(8) 0.31656(8) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.85240(10) 0.30152(8) 0.51228(8) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.71335(10) 0.21381(8) 0.59534(8) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.96363(14) 0.40080(11) 0.60204(11) 0.0201(4) Uani 1 1 d . . . . .
H1A H 0.9867 0.4115 0.6621 0.030 Uiso 1 1 calc R U . . .
H1B H 0.9352 0.4513 0.5736 0.030 Uiso 1 1 calc R U . . .
H1C H 1.0221 0.3824 0.5792 0.030 Uiso 1 1 calc R U . . .
C2 C 0.88214(12) 0.33527(10) 0.58855(10) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.84102(13) 0.31307(10) 0.65726(10) 0.0144(3) Uani 1 1 d . . . . .
H3 H 0.8741 0.3361 0.7095 0.017 Uiso 1 1 calc R U . . .
C4 C 0.75751(12) 0.26128(10) 0.65920(10) 0.0129(3) Uani 1 1 d . . . . .
C5 C 0.71914(14) 0.25974(11) 0.73960(10) 0.0187(4) Uani 1 1 d . . . . .
H5A H 0.7161 0.3159 0.7604 0.028 Uiso 1 1 calc R U . . .
H5B H 0.7661 0.2270 0.7815 0.028 Uiso 1 1 calc R U . . .
H5C H 0.6503 0.2353 0.7291 0.028 Uiso 1 1 calc R U . . .
C6 C 0.87410(13) 0.34351(10) 0.44011(10) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.81712(13) 0.41448(10) 0.41109(10) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.83610(15) 0.45333(11) 0.34006(11) 0.0218(4) Uani 1 1 d . . . . .
H8 H 0.7983 0.5012 0.3195 0.026 Uiso 1 1 calc R U . . .
C9 C 0.90901(15) 0.42334(12) 0.29899(11) 0.0245(4) Uani 1 1 d . . . . .
H9 H 0.9212 0.4507 0.2507 0.029 Uiso 1 1 calc R U . . .
C10 C 0.96409(15) 0.35369(12) 0.32804(11) 0.0223(4) Uani 1 1 d . . . . .
H10 H 1.0139 0.3336 0.2993 0.027 Uiso 1 1 calc R U . . .
C11 C 0.94801(13) 0.31198(11) 0.39914(11) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.73579(14) 0.44977(11) 0.45411(11) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.7376 0.4177 0.5065 0.025 Uiso 1 1 calc R U . . .
C13 C 0.62815(15) 0.44106(12) 0.39839(13) 0.0286(4) Uani 1 1 d . . . . .
H13A H 0.5768 0.4604 0.4288 0.043 Uiso 1 1 calc R U . . .
H13B H 0.6150 0.3833 0.3831 0.043 Uiso 1 1 calc R U . . .
H13C H 0.6237 0.4739 0.3475 0.043 Uiso 1 1 calc R U . . .
C14 C 0.75814(16) 0.54007(12) 0.47871(13) 0.0303(4) Uani 1 1 d . . . . .
H14A H 0.7081 0.5596 0.5104 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7528 0.5733 0.4280 0.045 Uiso 1 1 calc R U . . .
H14C H 0.8277 0.5449 0.5134 0.045 Uiso 1 1 calc R U . . .
C15 C 1.01047(13) 0.23534(11) 0.42892(11) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.9916 0.2166 0.4819 0.024 Uiso 1 1 calc R U . . .
C16 C 0.98411(15) 0.16597(12) 0.36455(13) 0.0269(4) Uani 1 1 d . . . . .
H16A H 1.0226 0.1165 0.3862 0.040 Uiso 1 1 calc R U . . .
H16B H 1.0027 0.1826 0.3121 0.040 Uiso 1 1 calc R U . . .
H16C H 0.9102 0.1545 0.3542 0.040 Uiso 1 1 calc R U . . .
C17 C 1.12650(14) 0.25305(13) 0.44830(13) 0.0274(4) Uani 1 1 d . . . . .
H17A H 1.1644 0.2022 0.4658 0.041 Uiso 1 1 calc R U . . .
H17B H 1.1429 0.2937 0.4934 0.041 Uiso 1 1 calc R U . . .
H17C H 1.1463 0.2746 0.3980 0.041 Uiso 1 1 calc R U . . .
C18 C 0.62529(13) 0.16237(10) 0.59743(10) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.64042(14) 0.08466(11) 0.63506(11) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.55530(15) 0.03287(12) 0.62778(12) 0.0252(4) Uani 1 1 d . . . . .
H20 H 0.5637 -0.0199 0.6530 0.030 Uiso 1 1 calc R U . . .
C21 C 0.45936(15) 0.05722(13) 0.58460(12) 0.0286(4) Uani 1 1 d . . . . .
H21 H 0.4027 0.0207 0.5789 0.034 Uiso 1 1 calc R U . . .
C22 C 0.44548(14) 0.13473(13) 0.54949(12) 0.0253(4) Uani 1 1 d . . . . .
H22 H 0.3787 0.1512 0.5209 0.030 Uiso 1 1 calc R U . . .
C23 C 0.52743(13) 0.18915(11) 0.55516(11) 0.0187(4) Uani 1 1 d . . . . .
C24 C 0.74465(15) 0.05494(11) 0.68347(12) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.7953 0.1004 0.6843 0.028 Uiso 1 1 calc R U . . .
C25 C 0.74224(18) 0.03359(13) 0.77467(13) 0.0335(5) Uani 1 1 d . . . . .
H25A H 0.8116 0.0186 0.8050 0.050 Uiso 1 1 calc R U . . .
H25B H 0.6955 -0.0127 0.7755 0.050 Uiso 1 1 calc R U . . .
H25C H 0.7181 0.0812 0.8016 0.050 Uiso 1 1 calc R U . . .
C26 C 0.78150(19) -0.01922(13) 0.64048(14) 0.0383(5) Uani 1 1 d . . . . .
H26A H 0.8487 -0.0371 0.6727 0.057 Uiso 1 1 calc R U . . .
H26B H 0.7876 -0.0039 0.5838 0.057 Uiso 1 1 calc R U . . .
H26C H 0.7318 -0.0641 0.6374 0.057 Uiso 1 1 calc R U . . .
C27 C 0.51109(14) 0.27575(12) 0.52037(12) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.5766 0.2937 0.5053 0.028 Uiso 1 1 calc R U . . .
C28 C 0.48946(19) 0.33462(15) 0.58721(15) 0.0425(6) Uani 1 1 d . . . . .
H28A H 0.4794 0.3902 0.5639 0.064 Uiso 1 1 calc R U . . .
H28B H 0.5478 0.3344 0.6353 0.064 Uiso 1 1 calc R U . . .
H28C H 0.4272 0.3170 0.6053 0.064 Uiso 1 1 calc R U . . .
C29 C 0.42567(15) 0.28147(14) 0.44107(13) 0.0313(5) Uani 1 1 d . . . . .
H29A H 0.4260 0.3364 0.4166 0.047 Uiso 1 1 calc R U . . .
H29B H 0.3589 0.2714 0.4554 0.047 Uiso 1 1 calc R U . . .
H29C H 0.4375 0.2403 0.4005 0.047 Uiso 1 1 calc R U . . .
C30 C 0.63469(14) 0.24786(11) 0.25043(10) 0.0175(4) Uani 1 1 d . . . . .
C31 C 0.54935(14) 0.29853(11) 0.22959(11) 0.0219(4) Uani 1 1 d . . . . .
H31 H 0.4911 0.2896 0.2533 0.026 Uiso 1 1 calc R U . . .
C32 C 0.54992(15) 0.36251(12) 0.17366(12) 0.0254(4) Uani 1 1 d . . . . .
H32 H 0.4912 0.3969 0.1587 0.031 Uiso 1 1 calc R U . . .
C33 C 0.63484(16) 0.37703(12) 0.13924(11) 0.0263(4) Uani 1 1 d . . . . .
C34 C 0.71886(16) 0.32508(14) 0.16071(12) 0.0304(5) Uani 1 1 d . . . . .
H34 H 0.7772 0.3340 0.1371 0.036 Uiso 1 1 calc R U . . .
C35 C 0.71959(15) 0.26048(13) 0.21582(11) 0.0255(4) Uani 1 1 d . . . . .
H35 H 0.7776 0.2253 0.2297 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6366(2) 0.44901(14) 0.08131(13) 0.0387(5) Uani 1 1 d . . . . .
H36A H 0.6725 0.4333 0.0372 0.058 Uiso 1 1 calc R U . . .
H36B H 0.6726 0.4952 0.1132 0.058 Uiso 1 1 calc R U . . .
H36C H 0.5659 0.4653 0.0559 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 H1 1.458(18) . ?
Ga1 O1 1.8881(12) . ?
Ga1 N1 1.9214(13) . ?
Ga1 N2 1.9327(13) . ?
S1 O3 1.4347(14) . ?
S1 O2 1.4347(13) . ?
S1 O1 1.5203(12) . ?
S1 C30 1.7645(17) . ?
N1 C2 1.343(2) . ?
N1 C6 1.446(2) . ?
N2 C4 1.331(2) . ?
N2 C18 1.447(2) . ?
C1 C2 1.504(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.401(2) . ?
C4 C5 1.509(2) . ?
C6 C11 1.401(2) . ?
C6 C7 1.408(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.525(2) . ?
C8 C9 1.383(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.402(2) . ?
C11 C15 1.521(2) . ?
C12 C13 1.531(3) . ?
C12 C14 1.537(3) . ?
C15 C16 1.533(3) . ?
C15 C17 1.536(2) . ?
C18 C19 1.403(2) . ?
C18 C23 1.407(2) . ?
C19 C20 1.397(3) . ?
C19 C24 1.522(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.393(3) . ?
C23 C27 1.519(3) . ?
C24 C26 1.531(3) . ?
C24 C25 1.538(3) . ?
C27 C28 1.527(3) . ?
C27 C29 1.533(3) . ?
C30 C35 1.384(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.386(3) . ?
C33 C36 1.511(3) . ?
C34 C35 1.384(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
H1 Ga1 O1 112.6(7) . . ?
H1 Ga1 N1 119.7(7) . . ?
O1 Ga1 N1 103.96(6) . . ?
H1 Ga1 N2 117.0(7) . . ?
O1 Ga1 N2 103.74(6) . . ?
N1 Ga1 N2 97.47(6) . . ?
O3 S1 O2 117.19(9) . . ?
O3 S1 O1 111.31(7) . . ?
O2 S1 O1 108.87(8) . . ?
O3 S1 C30 108.55(8) . . ?
O2 S1 C30 107.92(8) . . ?
O1 S1 C30 101.84(7) . . ?
S1 O1 Ga1 130.83(8) . . ?
C2 N1 C6 119.58(13) . . ?
C2 N1 Ga1 119.16(11) . . ?
C6 N1 Ga1 121.23(10) . . ?
C4 N2 C18 122.80(13) . . ?
C4 N2 Ga1 119.95(11) . . ?
C18 N2 Ga1 116.73(10) . . ?
N1 C2 C3 123.49(15) . . ?
N1 C2 C1 119.11(14) . . ?
C3 C2 C1 117.39(15) . . ?
C2 C3 C4 128.53(15) . . ?
N2 C4 C3 123.45(15) . . ?
N2 C4 C5 119.91(15) . . ?
C3 C4 C5 116.62(14) . . ?
C11 C6 C7 121.50(15) . . ?
C11 C6 N1 120.04(15) . . ?
C7 C6 N1 118.43(15) . . ?
C8 C7 C6 118.25(16) . . ?
C8 C7 C12 119.16(16) . . ?
C6 C7 C12 122.59(15) . . ?
C9 C8 C7 121.09(17) . . ?
C10 C9 C8 120.02(16) . . ?
C9 C10 C11 121.33(17) . . ?
C6 C11 C10 117.81(16) . . ?
C6 C11 C15 122.65(15) . . ?
C10 C11 C15 119.55(16) . . ?
C7 C12 C13 110.93(15) . . ?
C7 C12 C14 111.40(16) . . ?
C13 C12 C14 110.39(15) . . ?
C11 C15 C16 110.89(15) . . ?
C11 C15 C17 111.61(15) . . ?
C16 C15 C17 110.61(15) . . ?
C19 C18 C23 121.73(16) . . ?
C19 C18 N2 119.48(15) . . ?
C23 C18 N2 118.56(15) . . ?
C20 C19 C18 118.04(17) . . ?
C20 C19 C24 118.97(16) . . ?
C18 C19 C24 122.98(16) . . ?
C21 C20 C19 121.01(18) . . ?
C20 C21 C22 120.13(17) . . ?
C21 C22 C23 121.37(18) . . ?
C22 C23 C18 117.68(17) . . ?
C22 C23 C27 121.27(17) . . ?
C18 C23 C27 121.00(16) . . ?
C19 C24 C26 111.03(17) . . ?
C19 C24 C25 111.71(16) . . ?
C26 C24 C25 110.00(16) . . ?
C23 C27 C28 110.43(17) . . ?
C23 C27 C29 113.18(16) . . ?
C28 C27 C29 110.33(16) . . ?
C35 C30 C31 120.62(17) . . ?
C35 C30 S1 119.86(14) . . ?
C31 C30 S1 119.45(14) . . ?
C30 C31 C32 119.28(18) . . ?
C33 C32 C31 121.05(19) . . ?
C34 C33 C32 118.46(17) . . ?
C34 C33 C36 120.82(19) . . ?
C32 C33 C36 120.7(2) . . ?
C35 C34 C33 121.44(18) . . ?
C30 C35 C34 119.14(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Ga1 -10.52(13) . . . . ?
O2 S1 O1 Ga1 120.15(10) . . . . ?
C30 S1 O1 Ga1 -126.03(10) . . . . ?
H1 Ga1 O1 S1 -7.4(8) . . . . ?
N1 Ga1 O1 S1 123.63(10) . . . . ?
N2 Ga1 O1 S1 -134.91(10) . . . . ?
C6 N1 C2 C3 161.23(15) . . . . ?
Ga1 N1 C2 C3 -16.6(2) . . . . ?
C6 N1 C2 C1 -18.5(2) . . . . ?
Ga1 N1 C2 C1 163.62(12) . . . . ?
N1 C2 C3 C4 -7.6(3) . . . . ?
C1 C2 C3 C4 172.17(16) . . . . ?
C18 N2 C4 C3 -178.21(15) . . . . ?
Ga1 N2 C4 C3 10.3(2) . . . . ?
C18 N2 C4 C5 3.0(2) . . . . ?
Ga1 N2 C4 C5 -168.44(12) . . . . ?
C2 C3 C4 N2 11.2(3) . . . . ?
C2 C3 C4 C5 -169.97(16) . . . . ?
C2 N1 C6 C11 109.38(18) . . . . ?
Ga1 N1 C6 C11 -72.80(18) . . . . ?
C2 N1 C6 C7 -72.6(2) . . . . ?
Ga1 N1 C6 C7 105.18(15) . . . . ?
C11 C6 C7 C8 -0.2(2) . . . . ?
N1 C6 C7 C8 -178.10(15) . . . . ?
C11 C6 C7 C12 179.60(16) . . . . ?
N1 C6 C7 C12 1.6(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C12 C7 C8 C9 -179.88(16) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C7 C6 C11 C10 0.3(2) . . . . ?
N1 C6 C11 C10 178.21(15) . . . . ?
C7 C6 C11 C15 -179.83(15) . . . . ?
N1 C6 C11 C15 -1.9(2) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C15 179.95(17) . . . . ?
C8 C7 C12 C13 67.4(2) . . . . ?
C6 C7 C12 C13 -112.38(18) . . . . ?
C8 C7 C12 C14 -56.0(2) . . . . ?
C6 C7 C12 C14 124.22(18) . . . . ?
C6 C11 C15 C16 114.43(18) . . . . ?
C10 C11 C15 C16 -65.7(2) . . . . ?
C6 C11 C15 C17 -121.76(18) . . . . ?
C10 C11 C15 C17 58.1(2) . . . . ?
C4 N2 C18 C19 -83.4(2) . . . . ?
Ga1 N2 C18 C19 88.31(16) . . . . ?
C4 N2 C18 C23 101.95(19) . . . . ?
Ga1 N2 C18 C23 -86.32(16) . . . . ?
C23 C18 C19 C20 1.6(2) . . . . ?
N2 C18 C19 C20 -172.90(15) . . . . ?
C23 C18 C19 C24 -178.07(16) . . . . ?
N2 C18 C19 C24 7.5(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C24 C19 C20 C21 179.92(17) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C21 C22 C23 C27 -176.89(17) . . . . ?
C19 C18 C23 C22 -1.9(2) . . . . ?
N2 C18 C23 C22 172.60(15) . . . . ?
C19 C18 C23 C27 175.43(15) . . . . ?
N2 C18 C23 C27 -10.1(2) . . . . ?
C20 C19 C24 C26 64.2(2) . . . . ?
C18 C19 C24 C26 -116.20(19) . . . . ?
C20 C19 C24 C25 -59.0(2) . . . . ?
C18 C19 C24 C25 120.61(18) . . . . ?
C22 C23 C27 C28 90.1(2) . . . . ?
C18 C23 C27 C28 -87.2(2) . . . . ?
C22 C23 C27 C29 -34.2(2) . . . . ?
C18 C23 C27 C29 148.56(17) . . . . ?
O3 S1 C30 C35 -21.84(17) . . . . ?
O2 S1 C30 C35 -149.79(15) . . . . ?
O1 S1 C30 C35 95.68(15) . . . . ?
O3 S1 C30 C31 161.28(14) . . . . ?
O2 S1 C30 C31 33.32(16) . . . . ?
O1 S1 C30 C31 -81.20(15) . . . . ?
C35 C30 C31 C32 -0.2(3) . . . . ?
S1 C30 C31 C32 176.65(14) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C31 C32 C33 C36 -177.35(18) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C36 C33 C34 C35 177.89(19) . . . . ?
C31 C30 C35 C34 0.7(3) . . . . ?
S1 C30 C35 C34 -176.10(15) . . . . ?
C33 C34 C35 C30 -0.3(3) . . . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.050









_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive
