# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_LGa2Cl2Na2
_database_code_depnum_ccdc_archive 'CCDC 697665'
_audit_update_record             
;
2008-08-06 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
#TrackingRef 'Ga_compounds.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H110 Cl2 Ga2 N4 Na2 O3'
_chemical_formula_weight         1287.92

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.583(3)
_cell_length_b                   14.5431(19)
_cell_length_c                   22.793(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.309(4)
_cell_angle_gamma                90.00
_cell_volume                     7184.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detecotr'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21503
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_sigmaI/netI    0.2553
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.37
_reflns_number_total             8622
_reflns_number_gt                3082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8622
_refine_ls_number_parameters     371
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2534
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3274
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.44349(4) 0.21716(5) 0.23201(4) 0.0356(3) Uani 1 1 d . . .
Cl Cl 0.4332(3) 0.3473(5) 0.2547(3) 0.198(2) Uani 1 1 d . . .
Na Na 0.4792(2) 0.4074(2) 0.17782(18) 0.0707(12) Uani 1 1 d . . .
N1 N 0.3927(3) 0.2108(4) 0.1482(3) 0.0436(17) Uani 1 1 d . . .
N2 N 0.3867(3) 0.1338(4) 0.2504(3) 0.0439(17) Uani 1 1 d . . .
O1 O 0.5060(4) 0.5523(6) 0.1578(4) 0.099(3) Uani 1 1 d D . .
C1 C 0.3080(5) 0.1165(8) 0.0801(4) 0.074(3) Uani 1 1 d . . .
H1A H 0.2779 0.0716 0.0834 0.112 Uiso 1 1 calc R . .
H1B H 0.3352 0.0900 0.0590 0.112 Uiso 1 1 calc R . .
H1C H 0.2875 0.1687 0.0577 0.112 Uiso 1 1 calc R . .
C2 C 0.3446(4) 0.1462(6) 0.1428(4) 0.053(2) Uani 1 1 d . . .
C3 C 0.3430(4) 0.1055(6) 0.1951(4) 0.049(2) Uani 1 1 d . . .
C4 C 0.3015(5) 0.0240(8) 0.1985(5) 0.081(4) Uani 1 1 d . . .
H4A H 0.2746 0.0114 0.1586 0.122 Uiso 1 1 calc R . .
H4B H 0.2773 0.0384 0.2259 0.122 Uiso 1 1 calc R . .
H4C H 0.3265 -0.0291 0.2133 0.122 Uiso 1 1 calc R . .
C5 C 0.3812(4) 0.2892(6) 0.1079(4) 0.046(2) Uani 1 1 d . . .
C6 C 0.4227(4) 0.3060(6) 0.0723(4) 0.048(2) Uani 1 1 d . . .
C7 C 0.4134(5) 0.3797(8) 0.0333(5) 0.073(3) Uani 1 1 d . . .
H7A H 0.4412 0.3906 0.0108 0.088 Uiso 1 1 calc R . .
C8 C 0.3630(6) 0.4391(7) 0.0264(5) 0.080(4) Uani 1 1 d . . .
H8A H 0.3566 0.4880 -0.0010 0.096 Uiso 1 1 calc R . .
C9 C 0.3234(5) 0.4231(7) 0.0609(5) 0.074(3) Uani 1 1 d . . .
H9A H 0.2907 0.4635 0.0574 0.088 Uiso 1 1 calc R . .
C10 C 0.3298(5) 0.3474(7) 0.1022(4) 0.059(3) Uani 1 1 d . . .
C11 C 0.3792(4) 0.1065(6) 0.3074(4) 0.046(2) Uani 1 1 d . . .
C12 C 0.4166(5) 0.0350(6) 0.3411(4) 0.056(2) Uani 1 1 d . . .
C13 C 0.4087(5) 0.0123(7) 0.3967(5) 0.073(3) Uani 1 1 d . . .
H13A H 0.4322 -0.0353 0.4188 0.087 Uiso 1 1 calc R . .
C14 C 0.3681(5) 0.0561(8) 0.4208(5) 0.074(3) Uani 1 1 d . . .
H14A H 0.3653 0.0393 0.4593 0.089 Uiso 1 1 calc R . .
C15 C 0.3308(5) 0.1250(7) 0.3892(5) 0.066(3) Uani 1 1 d . . .
H15A H 0.3025 0.1539 0.4059 0.079 Uiso 1 1 calc R . .
C16 C 0.3357(4) 0.1507(6) 0.3330(5) 0.054(2) Uani 1 1 d . . .
C17 C 0.4737(5) 0.2353(7) 0.0721(5) 0.065(3) Uani 1 1 d . . .
H17A H 0.4833 0.2008 0.1105 0.078 Uiso 1 1 calc R . .
C18 C 0.4528(6) 0.1689(9) 0.0202(6) 0.103(5) Uani 1 1 d . . .
H18A H 0.4855 0.1265 0.0207 0.154 Uiso 1 1 calc R . .
H18B H 0.4419 0.2020 -0.0178 0.154 Uiso 1 1 calc R . .
H18C H 0.4174 0.1357 0.0244 0.154 Uiso 1 1 calc R . .
C19 C 0.5331(6) 0.2844(10) 0.0677(7) 0.122(6) Uani 1 1 d . . .
H19A H 0.5643 0.2394 0.0681 0.183 Uiso 1 1 calc R . .
H19B H 0.5474 0.3251 0.1019 0.183 Uiso 1 1 calc R . .
H19C H 0.5243 0.3191 0.0304 0.183 Uiso 1 1 calc R . .
C20 C 0.2851(5) 0.3367(8) 0.1381(5) 0.072(3) Uani 1 1 d . . .
H20A H 0.3007 0.2877 0.1679 0.086 Uiso 1 1 calc R . .
C21 C 0.2810(6) 0.4258(9) 0.1751(5) 0.099(4) Uani 1 1 d . . .
H21A H 0.3216 0.4429 0.1993 0.148 Uiso 1 1 calc R . .
H21B H 0.2553 0.4145 0.2015 0.148 Uiso 1 1 calc R . .
H21C H 0.2637 0.4748 0.1473 0.148 Uiso 1 1 calc R . .
C22 C 0.2223(6) 0.3084(10) 0.1012(7) 0.107(5) Uani 1 1 d . . .
H22A H 0.2252 0.2535 0.0787 0.160 Uiso 1 1 calc R . .
H22B H 0.2041 0.3567 0.0732 0.160 Uiso 1 1 calc R . .
H22C H 0.1969 0.2966 0.1279 0.160 Uiso 1 1 calc R . .
C23 C 0.4602(5) -0.0200(6) 0.3135(5) 0.064(3) Uani 1 1 d . . .
H23A H 0.4583 0.0059 0.2733 0.077 Uiso 1 1 calc R . .
C24 C 0.4391(6) -0.1198(8) 0.3049(7) 0.110(5) Uani 1 1 d . . .
H24A H 0.4658 -0.1538 0.2866 0.165 Uiso 1 1 calc R . .
H24B H 0.3976 -0.1225 0.2787 0.165 Uiso 1 1 calc R . .
H24C H 0.4406 -0.1462 0.3439 0.165 Uiso 1 1 calc R . .
C25 C 0.5265(6) -0.0167(9) 0.3529(6) 0.097(4) Uani 1 1 d . . .
H25A H 0.5402 0.0460 0.3581 0.145 Uiso 1 1 calc R . .
H25B H 0.5522 -0.0508 0.3334 0.145 Uiso 1 1 calc R . .
H25C H 0.5293 -0.0433 0.3921 0.145 Uiso 1 1 calc R . .
C26 C 0.2947(5) 0.2247(8) 0.2974(6) 0.078(3) Uani 1 1 d . . .
H26A H 0.3042 0.2330 0.2584 0.093 Uiso 1 1 calc R . .
C27 C 0.2267(6) 0.1990(10) 0.2842(9) 0.146(7) Uani 1 1 d . . .
H27A H 0.2193 0.1419 0.2622 0.218 Uiso 1 1 calc R . .
H27B H 0.2017 0.2464 0.2601 0.218 Uiso 1 1 calc R . .
H27C H 0.2163 0.1925 0.3221 0.218 Uiso 1 1 calc R . .
C28 C 0.3069(6) 0.3172(8) 0.3332(6) 0.104(5) Uani 1 1 d . . .
H28A H 0.3497 0.3334 0.3412 0.156 Uiso 1 1 calc R . .
H28B H 0.2969 0.3106 0.3712 0.156 Uiso 1 1 calc R . .
H28C H 0.2818 0.3646 0.3092 0.156 Uiso 1 1 calc R . .
C29 C 0.5454(10) 0.579(2) 0.1237(11) 0.280(16) Uani 1 1 d D . .
H29A H 0.5441 0.6458 0.1204 0.336 Uiso 1 1 calc R . .
H29B H 0.5298 0.5546 0.0827 0.336 Uiso 1 1 calc R . .
C30 C 0.6094(10) 0.5512(17) 0.1479(11) 0.208(11) Uiso 1 1 d D . .
H30A H 0.6342 0.5824 0.1261 0.312 Uiso 1 1 calc R . .
H30B H 0.6126 0.4860 0.1430 0.312 Uiso 1 1 calc R . .
H30C H 0.6236 0.5666 0.1905 0.312 Uiso 1 1 calc R . .
C31 C 0.4623(11) 0.6300(13) 0.1479(10) 0.179(9) Uani 1 1 d . . .
H31A H 0.4830 0.6851 0.1675 0.215 Uiso 1 1 calc R . .
H31B H 0.4455 0.6421 0.1046 0.215 Uiso 1 1 calc R . .
C32 C 0.4156(9) 0.6048(19) 0.1735(11) 0.236(14) Uani 1 1 d . . .
H32A H 0.3861 0.6537 0.1681 0.354 Uiso 1 1 calc R . .
H32B H 0.4330 0.5929 0.2163 0.354 Uiso 1 1 calc R . .
H32C H 0.3956 0.5503 0.1537 0.354 Uiso 1 1 calc R . .
O2 O 0.2500 0.2500 0.5000 0.53(5) Uani 1 2 d S . .
C33 C 0.189(2) 0.203(3) 0.4802(19) 0.143(17) Uani 0.50 1 d P . 1
C33' C 0.260(3) 0.150(2) 0.525(2) 0.16(3) Uani 0.50 1 d P . 2
C34 C 0.3263(18) 0.178(2) 0.5576(15) 0.245(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga N2 1.895(7) . ?
Ga N1 1.935(7) . ?
Ga Cl 1.993(7) . ?
Ga Ga 2.4517(18) 2_655 ?
Ga Na 3.224(4) . ?
Ga Na 3.594(4) 2_655 ?
Cl Na 2.310(8) 2_655 ?
Cl Na 2.436(8) . ?
Na O1 2.273(9) . ?
Na Cl 2.310(8) 2_655 ?
Na C6 2.804(9) . ?
Na C5 2.901(9) . ?
Na Na 3.158(8) 2_655 ?
Na Ga 3.594(4) 2_655 ?
N1 C2 1.415(10) . ?
N1 C5 1.441(10) . ?
N2 C11 1.415(10) . ?
N2 C3 1.425(10) . ?
O1 C29 1.394(10) . ?
O1 C31 1.47(2) . ?
C1 C2 1.501(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.340(12) . ?
C3 C4 1.527(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.412(12) . ?
C5 C6 1.423(12) . ?
C6 C7 1.369(12) . ?
C6 C17 1.545(13) . ?
C7 C8 1.402(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.429(13) . ?
C9 H9A 0.9300 . ?
C10 C20 1.476(14) . ?
C11 C12 1.421(12) . ?
C11 C16 1.427(12) . ?
C12 C13 1.368(13) . ?
C12 C23 1.534(13) . ?
C13 C14 1.354(14) . ?
C13 H13A 0.9300 . ?
C14 C15 1.375(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.369(13) . ?
C15 H15A 0.9300 . ?
C16 C26 1.502(13) . ?
C17 C18 1.497(14) . ?
C17 C19 1.546(16) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.490(15) . ?
C20 C21 1.563(15) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.516(15) . ?
C23 C24 1.523(14) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.525(16) . ?
C26 C28 1.556(16) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.453(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O2 C33 1.48(4) . ?
O2 C33 1.48(4) 7_556 ?
O2 C33' 1.55(5) . ?
O2 C33' 1.55(5) 7_556 ?
C33 C34 1.93(6) 7_556 ?
C33' C34 1.52(7) . ?
C34 C33 1.93(6) 7_556 ?

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
N2 Ga N1 86.4(3) . . ?
N2 Ga Cl 114.5(3) . . ?
N1 Ga Cl 102.8(3) . . ?
N2 Ga Ga 129.2(2) . 2_655 ?
N1 Ga Ga 127.1(2) . 2_655 ?
Cl Ga Ga 95.70(19) . 2_655 ?
N2 Ga Na 153.0(2) . . ?
N1 Ga Na 78.8(2) . . ?
Cl Ga Na 49.0(2) . . ?
Ga Ga Na 77.26(8) 2_655 . ?
N2 Ga Na 128.1(2) . 2_655 ?
N1 Ga Na 131.3(2) . 2_655 ?
Cl Ga Na 36.25(19) . 2_655 ?
Ga Ga Na 61.03(7) 2_655 2_655 ?
Na Ga Na 54.86(13) . 2_655 ?
Ga Cl Na 113.1(3) . 2_655 ?
Ga Cl Na 92.9(3) . . ?
Na Cl Na 83.4(3) 2_655 . ?
O1 Na Cl 105.0(3) . 2_655 ?
O1 Na Cl 131.9(4) . . ?
Cl Na Cl 81.0(3) 2_655 . ?
O1 Na C6 113.4(3) . . ?
Cl Na C6 118.0(3) 2_655 . ?
Cl Na C6 104.2(3) . . ?
O1 Na C5 130.1(3) . . ?
Cl Na C5 121.3(3) 2_655 . ?
Cl Na C5 76.6(3) . . ?
C6 Na C5 28.8(3) . . ?
O1 Na Na 101.0(3) . 2_655 ?
Cl Na Na 50.0(2) 2_655 2_655 ?
Cl Na Na 46.60(19) . 2_655 ?
C6 Na Na 145.5(2) . 2_655 ?
C5 Na Na 122.0(2) . 2_655 ?
O1 Na Ga 169.0(3) . . ?
Cl Na Ga 71.30(18) 2_655 . ?
Cl Na Ga 38.13(16) . . ?
C6 Na Ga 76.98(19) . . ?
C5 Na Ga 57.82(18) . . ?
Na Na Ga 68.54(9) 2_655 . ?
O1 Na Ga 135.6(3) . 2_655 ?
Cl Na Ga 30.67(17) 2_655 2_655 ?
Cl Na Ga 63.19(17) . 2_655 ?
C6 Na Ga 96.7(2) . 2_655 ?
C5 Na Ga 91.78(19) . 2_655 ?
Na Na Ga 56.60(7) 2_655 2_655 ?
Ga Na Ga 41.71(5) . 2_655 ?
C2 N1 C5 118.3(7) . . ?
C2 N1 Ga 110.1(5) . . ?
C5 N1 Ga 122.9(5) . . ?
C11 N2 C3 120.0(7) . . ?
C11 N2 Ga 130.3(6) . . ?
C3 N2 Ga 109.4(6) . . ?
C29 O1 C31 101.7(14) . . ?
C29 O1 Na 128.4(15) . . ?
C31 O1 Na 122.5(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 115.4(8) . . ?
C3 C2 C1 125.1(9) . . ?
N1 C2 C1 118.5(8) . . ?
C2 C3 N2 118.3(8) . . ?
C2 C3 C4 124.0(8) . . ?
N2 C3 C4 117.5(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 120.0(8) . . ?
C10 C5 N1 122.0(9) . . ?
C6 C5 N1 118.0(8) . . ?
C10 C5 Na 100.1(6) . . ?
C6 C5 Na 71.8(5) . . ?
N1 C5 Na 98.3(5) . . ?
C7 C6 C5 119.9(9) . . ?
C7 C6 C17 119.8(9) . . ?
C5 C6 C17 119.9(8) . . ?
C7 C6 Na 95.5(6) . . ?
C5 C6 Na 79.4(5) . . ?
C17 C6 Na 101.1(6) . . ?
C6 C7 C8 121.8(10) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C7 118.2(10) . . ?
C9 C8 H8A 120.9 . . ?
C7 C8 H8A 120.9 . . ?
C8 C9 C10 123.2(10) . . ?
C8 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C5 C10 C9 116.9(10) . . ?
C5 C10 C20 123.9(9) . . ?
C9 C10 C20 119.1(10) . . ?
N2 C11 C12 119.7(8) . . ?
N2 C11 C16 121.5(8) . . ?
C12 C11 C16 118.8(8) . . ?
C13 C12 C11 117.7(9) . . ?
C13 C12 C23 121.3(9) . . ?
C11 C12 C23 120.8(9) . . ?
C14 C13 C12 122.7(10) . . ?
C14 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
C13 C14 C15 121.1(10) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 119.3(10) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C11 120.4(9) . . ?
C15 C16 C26 120.0(10) . . ?
C11 C16 C26 119.6(9) . . ?
C18 C17 C6 111.2(9) . . ?
C18 C17 C19 109.5(10) . . ?
C6 C17 C19 110.7(9) . . ?
C18 C17 H17A 108.5 . . ?
C6 C17 H17A 108.5 . . ?
C19 C17 H17A 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C22 114.1(10) . . ?
C10 C20 C21 111.4(10) . . ?
C22 C20 C21 110.1(10) . . ?
C10 C20 H20A 107.0 . . ?
C22 C20 H20A 107.0 . . ?
C21 C20 H20A 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.2(10) . . ?
C25 C23 C12 112.4(9) . . ?
C24 C23 C12 109.7(9) . . ?
C25 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C12 C23 H23A 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 C27 111.4(10) . . ?
C16 C26 C28 110.2(10) . . ?
C27 C26 C28 109.7(10) . . ?
C16 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C28 C26 H26A 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 115.6(18) . . ?
O1 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
O1 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 O1 106.6(16) . . ?
C32 C31 H31A 110.4 . . ?
O1 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
O1 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O2 C33 180(2) . 7_556 ?
C33 O2 C33' 73(3) . . ?
C33 O2 C33' 107(3) 7_556 . ?
C33 O2 C33' 107(3) . 7_556 ?
C33 O2 C33' 73(3) 7_556 7_556 ?
C33' O2 C33' 180(3) . 7_556 ?
O2 C33 C34 76(2) . 7_556 ?
C34 C33' O2 87.7(17) . . ?
C33' C34 C33 89(3) . 7_556 ?

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
N2 Ga Cl Na 121.6(3) . . . 2_655 ?
N1 Ga Cl Na -146.5(3) . . . 2_655 ?
Ga Ga Cl Na -16.4(3) 2_655 . . 2_655 ?
Na Ga Cl Na -84.0(3) . . . 2_655 ?
N2 Ga Cl Na -154.4(3) . . . . ?
N1 Ga Cl Na -62.5(3) . . . . ?
Ga Ga Cl Na 67.64(19) 2_655 . . . ?
Na Ga Cl Na 84.0(3) 2_655 . . . ?
Ga Cl Na O1 -173.2(4) . . . . ?
Na Cl Na O1 -60.3(4) 2_655 . . . ?
Ga Cl Na Cl -71.1(2) . . . 2_655 ?
Na Cl Na Cl 41.8(3) 2_655 . . 2_655 ?
Ga Cl Na C6 45.7(3) . . . . ?
Na Cl Na C6 158.6(3) 2_655 . . . ?
Ga Cl Na C5 54.3(2) . . . . ?
Na Cl Na C5 167.2(3) 2_655 . . . ?
Ga Cl Na Na -112.9(3) . . . 2_655 ?
Na Cl Na Ga 112.9(3) 2_655 . . . ?
Ga Cl Na Ga -44.70(15) . . . 2_655 ?
Na Cl Na Ga 68.22(17) 2_655 . . 2_655 ?
N2 Ga Na O1 87.9(17) . . . . ?
N1 Ga Na O1 145.8(16) . . . . ?
Cl Ga Na O1 27.7(16) . . . . ?
Ga Ga Na O1 -81.7(16) 2_655 . . . ?
Na Ga Na O1 -18.3(15) 2_655 . . . ?
N2 Ga Na Cl 159.6(5) . . . 2_655 ?
N1 Ga Na Cl -142.4(3) . . . 2_655 ?
Cl Ga Na Cl 99.4(3) . . . 2_655 ?
Ga Ga Na Cl -9.9(2) 2_655 . . 2_655 ?
Na Ga Na Cl 53.4(2) 2_655 . . 2_655 ?
N2 Ga Na Cl 60.2(5) . . . . ?
N1 Ga Na Cl 118.1(3) . . . . ?
Ga Ga Na Cl -109.4(2) 2_655 . . . ?
Na Ga Na Cl -46.0(3) 2_655 . . . ?
N2 Ga Na C6 -74.4(5) . . . . ?
N1 Ga Na C6 -16.5(3) . . . . ?
Cl Ga Na C6 -134.6(3) . . . . ?
Ga Ga Na C6 116.0(2) 2_655 . . . ?
Na Ga Na C6 179.4(3) 2_655 . . . ?
N2 Ga Na C5 -50.8(5) . . . . ?
N1 Ga Na C5 7.1(3) . . . . ?
Cl Ga Na C5 -111.1(3) . . . . ?
Ga Ga Na C5 139.6(2) 2_655 . . . ?
Na Ga Na C5 -157.1(3) 2_655 . . . ?
N2 Ga Na Na 106.2(5) . . . 2_655 ?
N1 Ga Na Na 164.1(3) . . . 2_655 ?
Cl Ga Na Na 46.0(3) . . . 2_655 ?
Ga Ga Na Na -63.38(13) 2_655 . . 2_655 ?
N2 Ga Na Ga 169.6(5) . . . 2_655 ?
N1 Ga Na Ga -132.5(2) . . . 2_655 ?
Cl Ga Na Ga 109.4(2) . . . 2_655 ?
Na Ga Na Ga 63.38(13) 2_655 . . 2_655 ?
N2 Ga N1 C2 -4.0(6) . . . . ?
Cl Ga N1 C2 -118.3(6) . . . . ?
Ga Ga N1 C2 134.3(5) 2_655 . . . ?
Na Ga N1 C2 -161.4(6) . . . . ?
Na Ga N1 C2 -144.0(5) 2_655 . . . ?
N2 Ga N1 C5 142.9(7) . . . . ?
Cl Ga N1 C5 28.6(7) . . . . ?
Ga Ga N1 C5 -78.9(7) 2_655 . . . ?
Na Ga N1 C5 -14.5(6) . . . . ?
Na Ga N1 C5 2.8(8) 2_655 . . . ?
N1 Ga N2 C11 -167.5(8) . . . . ?
Cl Ga N2 C11 -65.1(8) . . . . ?
Ga Ga N2 C11 55.7(8) 2_655 . . . ?
Na Ga N2 C11 -111.1(7) . . . . ?
Na Ga N2 C11 -25.3(8) 2_655 . . . ?
N1 Ga N2 C3 5.5(6) . . . . ?
Cl Ga N2 C3 107.9(6) . . . . ?
Ga Ga N2 C3 -131.3(5) 2_655 . . . ?
Na Ga N2 C3 61.8(8) . . . . ?
Na Ga N2 C3 147.7(5) 2_655 . . . ?
Cl Na O1 C29 71.2(16) 2_655 . . . ?
Cl Na O1 C29 162.5(15) . . . . ?
C6 Na O1 C29 -59.1(16) . . . . ?
C5 Na O1 C29 -87.1(16) . . . . ?
Na Na O1 C29 122.5(15) 2_655 . . . ?
Ga Na O1 C29 139.8(18) . . . . ?
Ga Na O1 C29 69.5(16) 2_655 . . . ?
Cl Na O1 C31 -144.6(12) 2_655 . . . ?
Cl Na O1 C31 -53.3(13) . . . . ?
C6 Na O1 C31 85.2(12) . . . . ?
C5 Na O1 C31 57.2(13) . . . . ?
Na Na O1 C31 -93.3(12) 2_655 . . . ?
Ga Na O1 C31 -76(2) . . . . ?
Ga Na O1 C31 -146.2(11) 2_655 . . . ?
C5 N1 C2 C3 -147.1(8) . . . . ?
Ga N1 C2 C3 1.5(10) . . . . ?
C5 N1 C2 C1 43.9(12) . . . . ?
Ga N1 C2 C1 -167.5(7) . . . . ?
N1 C2 C3 N2 3.3(13) . . . . ?
C1 C2 C3 N2 171.5(9) . . . . ?
N1 C2 C3 C4 -170.5(9) . . . . ?
C1 C2 C3 C4 -2.3(16) . . . . ?
C11 N2 C3 C2 167.5(8) . . . . ?
Ga N2 C3 C2 -6.3(10) . . . . ?
C11 N2 C3 C4 -18.3(12) . . . . ?
Ga N2 C3 C4 167.8(7) . . . . ?
C2 N1 C5 C10 52.8(11) . . . . ?
Ga N1 C5 C10 -91.5(9) . . . . ?
C2 N1 C5 C6 -125.9(9) . . . . ?
Ga N1 C5 C6 89.7(8) . . . . ?
C2 N1 C5 Na 160.4(6) . . . . ?
Ga N1 C5 Na 16.0(7) . . . . ?
O1 Na C5 C10 -55.3(8) . . . . ?
Cl Na C5 C10 149.5(6) 2_655 . . . ?
Cl Na C5 C10 79.0(6) . . . . ?
C6 Na C5 C10 -118.4(8) . . . . ?
Na Na C5 C10 90.0(6) 2_655 . . . ?
Ga Na C5 C10 115.3(6) . . . . ?
Ga Na C5 C10 140.9(6) 2_655 . . . ?
O1 Na C5 C6 63.2(7) . . . . ?
Cl Na C5 C6 -92.0(6) 2_655 . . . ?
Cl Na C5 C6 -162.6(5) . . . . ?
Na Na C5 C6 -151.6(5) 2_655 . . . ?
Ga Na C5 C6 -126.2(5) . . . . ?
Ga Na C5 C6 -100.7(5) 2_655 . . . ?
O1 Na C5 N1 -180.0(6) . . . . ?
Cl Na C5 N1 24.8(7) 2_655 . . . ?
Cl Na C5 N1 -45.7(5) . . . . ?
C6 Na C5 N1 116.8(8) . . . . ?
Na Na C5 N1 -34.8(6) 2_655 . . . ?
Ga Na C5 N1 -9.4(4) . . . . ?
Ga Na C5 N1 16.1(5) 2_655 . . . ?
C10 C5 C6 C7 1.1(13) . . . . ?
N1 C5 C6 C7 179.8(8) . . . . ?
Na C5 C6 C7 -90.3(8) . . . . ?
C10 C5 C6 C17 -171.8(8) . . . . ?
N1 C5 C6 C17 6.9(12) . . . . ?
Na C5 C6 C17 96.8(8) . . . . ?
C10 C5 C6 Na 91.4(8) . . . . ?
N1 C5 C6 Na -89.9(7) . . . . ?
O1 Na C6 C7 -12.5(8) . . . . ?
Cl Na C6 C7 -135.9(7) 2_655 . . . ?
Cl Na C6 C7 136.9(7) . . . . ?
C5 Na C6 C7 119.4(9) . . . . ?
Na Na C6 C7 164.8(6) 2_655 . . . ?
Ga Na C6 C7 163.9(7) . . . . ?
Ga Na C6 C7 -159.1(7) 2_655 . . . ?
O1 Na C6 C5 -131.9(6) . . . . ?
Cl Na C6 C5 104.7(5) 2_655 . . . ?
Cl Na C6 C5 17.5(5) . . . . ?
Na Na C6 C5 45.4(8) 2_655 . . . ?
Ga Na C6 C5 44.5(5) . . . . ?
Ga Na C6 C5 81.5(5) 2_655 . . . ?
O1 Na C6 C17 109.4(6) . . . . ?
Cl Na C6 C17 -14.0(7) 2_655 . . . ?
Cl Na C6 C17 -101.2(6) . . . . ?
C5 Na C6 C17 -118.7(8) . . . . ?
Na Na C6 C17 -73.3(8) 2_655 . . . ?
Ga Na C6 C17 -74.2(5) . . . . ?
Ga Na C6 C17 -37.2(6) 2_655 . . . ?
C5 C6 C7 C8 -1.1(15) . . . . ?
C17 C6 C7 C8 171.9(10) . . . . ?
Na C6 C7 C8 -81.9(11) . . . . ?
C6 C7 C8 C9 1.5(17) . . . . ?
C7 C8 C9 C10 -2.1(18) . . . . ?
C6 C5 C10 C9 -1.5(13) . . . . ?
N1 C5 C10 C9 179.8(8) . . . . ?
Na C5 C10 C9 73.2(9) . . . . ?
C6 C5 C10 C20 -178.6(9) . . . . ?
N1 C5 C10 C20 2.8(14) . . . . ?
Na C5 C10 C20 -103.8(10) . . . . ?
C8 C9 C10 C5 2.1(16) . . . . ?
C8 C9 C10 C20 179.3(11) . . . . ?
C3 N2 C11 C12 103.7(10) . . . . ?
Ga N2 C11 C12 -84.0(10) . . . . ?
C3 N2 C11 C16 -77.9(10) . . . . ?
Ga N2 C11 C16 94.4(10) . . . . ?
N2 C11 C12 C13 178.6(9) . . . . ?
C16 C11 C12 C13 0.1(13) . . . . ?
N2 C11 C12 C23 -6.6(13) . . . . ?
C16 C11 C12 C23 174.9(8) . . . . ?
C11 C12 C13 C14 -1.4(16) . . . . ?
C23 C12 C13 C14 -176.2(10) . . . . ?
C12 C13 C14 C15 2.0(18) . . . . ?
C13 C14 C15 C16 -1.1(17) . . . . ?
C14 C15 C16 C11 -0.1(15) . . . . ?
C14 C15 C16 C26 179.0(10) . . . . ?
N2 C11 C16 C15 -177.8(8) . . . . ?
C12 C11 C16 C15 0.6(13) . . . . ?
N2 C11 C16 C26 3.1(13) . . . . ?
C12 C11 C16 C26 -178.5(9) . . . . ?
C7 C6 C17 C18 -79.7(13) . . . . ?
C5 C6 C17 C18 93.3(11) . . . . ?
Na C6 C17 C18 177.3(8) . . . . ?
C7 C6 C17 C19 42.3(13) . . . . ?
C5 C6 C17 C19 -144.7(10) . . . . ?
Na C6 C17 C19 -60.7(9) . . . . ?
C5 C10 C20 C22 -112.2(11) . . . . ?
C9 C10 C20 C22 70.9(14) . . . . ?
C5 C10 C20 C21 122.4(10) . . . . ?
C9 C10 C20 C21 -54.5(13) . . . . ?
C13 C12 C23 C25 -61.7(13) . . . . ?
C11 C12 C23 C25 123.7(10) . . . . ?
C13 C12 C23 C24 59.9(14) . . . . ?
C11 C12 C23 C24 -114.7(11) . . . . ?
C15 C16 C26 C27 -59.7(15) . . . . ?
C11 C16 C26 C27 119.4(12) . . . . ?
C15 C16 C26 C28 62.3(13) . . . . ?
C11 C16 C26 C28 -118.6(11) . . . . ?
C31 O1 C29 C30 147(3) . . . . ?
Na O1 C29 C30 -64(3) . . . . ?
C29 O1 C31 C32 172(2) . . . . ?
Na O1 C31 C32 20(2) . . . . ?
C33 O2 C33 C34 -56(86) 7_556 . . 7_556 ?
C33' O2 C33 C34 -176(2) . . . 7_556 ?
C33' O2 C33 C34 4(2) 7_556 . . 7_556 ?
C33 O2 C33' C34 -175(2) . . . . ?
C33 O2 C33' C34 5(2) 7_556 . . . ?
C33' O2 C33' C34 114(100) 7_556 . . . ?
O2 C33' C34 C33 -4.0(19) . . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_2
_database_code_depnum_ccdc_archive 'CCDC 977582'
_audit_update_record             
;
2014-05-20 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H128 Ga2 N6 O5'
_chemical_formula_weight         1489.40

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.056(4)
_cell_length_b                   24.846(9)
_cell_length_c                   15.591(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.912(6)
_cell_angle_gamma                90.00
_cell_volume                     4277(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28048
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.18
_reflns_number_total             7585
_reflns_number_gt                4770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+7.2822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7585
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.04169(4) 0.875497(16) 0.06554(3) 0.03823(14) Uani 1 1 d . . .
O1 O -0.0517(3) 0.87645(12) 0.17723(18) 0.0574(8) Uani 1 1 d . . .
O2 O 0.549(3) 0.5856(9) 0.118(3) 0.69(3) Uani 1 1 d G . .
C43 C 0.083(13) -0.010(8) 0.455(11) 0.88(11) Uani 1 1 d . . .
N1 N 0.1925(3) 0.84503(12) 0.0971(2) 0.0424(8) Uani 1 1 d . . .
N2 N -0.0065(3) 0.81233(12) 0.0081(2) 0.0458(9) Uani 1 1 d . . .
N3 N 0.0045(3) 0.94791(12) 0.0395(2) 0.0414(8) Uani 1 1 d . . .
C1 C 0.1914(4) 0.79124(15) 0.0654(3) 0.0452(10) Uani 1 1 d . . .
C2 C 0.0906(4) 0.77476(16) 0.0205(3) 0.0482(11) Uani 1 1 d . . .
C3 C 0.2990(4) 0.75617(17) 0.0884(3) 0.0633(14) Uani 1 1 d . . .
H3A H 0.3043 0.7501 0.1506 0.095 Uiso 1 1 calc R . .
H3B H 0.3730 0.7740 0.0712 0.095 Uiso 1 1 calc R . .
H3C H 0.2898 0.7216 0.0586 0.095 Uiso 1 1 calc R . .
C4 C 0.0696(5) 0.71787(17) -0.0097(4) 0.0745(16) Uani 1 1 d . . .
H4A H 0.1389 0.6955 0.0091 0.112 Uiso 1 1 calc R . .
H4B H 0.0601 0.7173 -0.0725 0.112 Uiso 1 1 calc R . .
H4C H -0.0040 0.7038 0.0146 0.112 Uiso 1 1 calc R . .
C5 C 0.3078(3) 0.87077(15) 0.1165(3) 0.0445(10) Uani 1 1 d . . .
C6 C 0.3567(4) 0.87151(17) 0.2011(3) 0.0524(11) Uani 1 1 d . . .
C7 C 0.4644(4) 0.89972(19) 0.2191(4) 0.0641(13) Uani 1 1 d . . .
H7 H 0.4973 0.9015 0.2765 0.077 Uiso 1 1 calc R . .
C8 C 0.5235(4) 0.9250(2) 0.1548(4) 0.0692(14) Uani 1 1 d . . .
H8 H 0.5959 0.9445 0.1680 0.083 Uiso 1 1 calc R . .
C9 C 0.4778(4) 0.9219(2) 0.0716(4) 0.0656(14) Uani 1 1 d . . .
H9 H 0.5208 0.9385 0.0275 0.079 Uiso 1 1 calc R . .
C10 C 0.3699(4) 0.89511(17) 0.0501(3) 0.0519(11) Uani 1 1 d . . .
C11 C 0.2954(4) 0.8446(2) 0.2743(3) 0.0617(13) Uani 1 1 d . . .
H11 H 0.2259 0.8231 0.2490 0.074 Uiso 1 1 calc R . .
C12 C 0.3811(6) 0.8055(2) 0.3247(4) 0.101(2) Uani 1 1 d . . .
H12A H 0.4188 0.7811 0.2845 0.151 Uiso 1 1 calc R . .
H12B H 0.3347 0.7845 0.3649 0.151 Uiso 1 1 calc R . .
H12C H 0.4441 0.8260 0.3567 0.151 Uiso 1 1 calc R . .
C13 C 0.2446(6) 0.8855(2) 0.3355(4) 0.0901(18) Uani 1 1 d . . .
H13A H 0.3099 0.9091 0.3577 0.135 Uiso 1 1 calc R . .
H13B H 0.2092 0.8666 0.3834 0.135 Uiso 1 1 calc R . .
H13C H 0.1821 0.9071 0.3049 0.135 Uiso 1 1 calc R . .
C14 C 0.3243(5) 0.8940(2) -0.0417(3) 0.0677(14) Uani 1 1 d . . .
H14 H 0.2380 0.8819 -0.0429 0.081 Uiso 1 1 calc R . .
C15 C 0.3941(6) 0.8535(2) -0.0944(4) 0.0938(19) Uani 1 1 d . . .
H15A H 0.4785 0.8652 -0.0970 0.141 Uiso 1 1 calc R . .
H15B H 0.3569 0.8514 -0.1527 0.141 Uiso 1 1 calc R . .
H15C H 0.3916 0.8180 -0.0672 0.141 Uiso 1 1 calc R . .
C16 C 0.3268(6) 0.9489(2) -0.0860(4) 0.098(2) Uani 1 1 d . . .
H16A H 0.2942 0.9763 -0.0484 0.147 Uiso 1 1 calc R . .
H16B H 0.2775 0.9475 -0.1400 0.147 Uiso 1 1 calc R . .
H16C H 0.4105 0.9581 -0.0981 0.147 Uiso 1 1 calc R . .
C17 C -0.0960(4) 0.80279(15) -0.0600(3) 0.0458(10) Uani 1 1 d . . .
C18 C -0.2082(4) 0.77991(17) -0.0412(3) 0.0499(11) Uani 1 1 d . . .
C19 C -0.2967(4) 0.77382(18) -0.1069(3) 0.0593(13) Uani 1 1 d . . .
H19 H -0.3728 0.7587 -0.0944 0.071 Uiso 1 1 calc R . .
C20 C -0.2765(5) 0.7892(2) -0.1896(3) 0.0688(14) Uani 1 1 d . . .
H20 H -0.3392 0.7859 -0.2333 0.083 Uiso 1 1 calc R . .
C21 C -0.1651(5) 0.8093(2) -0.2088(3) 0.0653(13) Uani 1 1 d . . .
H21 H -0.1501 0.8181 -0.2666 0.078 Uiso 1 1 calc R . .
C22 C -0.0739(4) 0.81690(18) -0.1449(3) 0.0567(12) Uani 1 1 d . . .
C23 C -0.2345(4) 0.76069(18) 0.0486(3) 0.0574(12) Uani 1 1 d . . .
H23 H -0.1576 0.7627 0.0851 0.069 Uiso 1 1 calc R . .
C24 C -0.3272(5) 0.7975(2) 0.0881(3) 0.0826(17) Uani 1 1 d . . .
H24A H -0.2976 0.8347 0.0880 0.124 Uiso 1 1 calc R . .
H24B H -0.3392 0.7861 0.1473 0.124 Uiso 1 1 calc R . .
H24C H -0.4043 0.7953 0.0544 0.124 Uiso 1 1 calc R . .
C25 C -0.2783(6) 0.7023(2) 0.0484(4) 0.098(2) Uani 1 1 d . . .
H25A H -0.3531 0.6992 0.0122 0.147 Uiso 1 1 calc R . .
H25B H -0.2937 0.6913 0.1071 0.147 Uiso 1 1 calc R . .
H25C H -0.2160 0.6790 0.0255 0.147 Uiso 1 1 calc R . .
C26 C 0.0449(5) 0.8401(2) -0.1711(3) 0.0691(14) Uani 1 1 d . . .
H26 H 0.0964 0.8457 -0.1172 0.083 Uiso 1 1 calc R . .
C27 C 0.0315(6) 0.8944(2) -0.2144(5) 0.110(2) Uani 1 1 d . . .
H27A H -0.0232 0.8912 -0.2656 0.165 Uiso 1 1 calc R . .
H27B H 0.1110 0.9070 -0.2311 0.165 Uiso 1 1 calc R . .
H27C H -0.0020 0.9203 -0.1745 0.165 Uiso 1 1 calc R . .
C28 C 0.1142(6) 0.8019(3) -0.2277(5) 0.112(2) Uani 1 1 d . . .
H28A H 0.1288 0.7678 -0.1973 0.169 Uiso 1 1 calc R . .
H28B H 0.1918 0.8182 -0.2408 0.169 Uiso 1 1 calc R . .
H28C H 0.0663 0.7952 -0.2813 0.169 Uiso 1 1 calc R . .
C29 C 0.0864(3) 0.98868(14) 0.0658(3) 0.0389(9) Uani 1 1 d . . .
C30 C 0.1691(4) 0.98120(16) 0.1338(3) 0.0509(11) Uani 1 1 d . . .
H30 H 0.1642 0.9493 0.1671 0.061 Uiso 1 1 calc R . .
C31 C 0.2591(4) 1.01824(18) 0.1556(3) 0.0645(14) Uani 1 1 d . . .
H31 H 0.3150 1.0118 0.2028 0.077 Uiso 1 1 calc R . .
C32 C 0.2661(4) 1.06447(18) 0.1077(3) 0.0614(13) Uani 1 1 d . . .
H32 H 0.3291 1.0897 0.1201 0.074 Uiso 1 1 calc R . .
C33 C -0.0877(3) 0.96155(15) -0.0215(3) 0.0404(10) Uani 1 1 d . . .
C34 C -0.1813(4) 0.92590(16) -0.0414(3) 0.0499(11) Uani 1 1 d . . .
H34 H -0.1873 0.8939 -0.0085 0.060 Uiso 1 1 calc R . .
C35 C -0.0566(5) 0.83127(19) 0.2360(3) 0.0647(14) Uani 1 1 d . . .
H35A H 0.0260 0.8191 0.2545 0.078 Uiso 1 1 calc R . .
H35B H -0.1012 0.8007 0.2087 0.078 Uiso 1 1 calc R . .
C36 C -0.1217(8) 0.8527(3) 0.3103(5) 0.121(3) Uani 1 1 d . . .
H36A H -0.1815 0.8259 0.3287 0.145 Uiso 1 1 calc R . .
H36B H -0.0634 0.8599 0.3592 0.145 Uiso 1 1 calc R . .
C37 C -0.1806(7) 0.9003(3) 0.2847(4) 0.121(3) Uani 1 1 d . . .
H37A H -0.1755 0.9268 0.3320 0.145 Uiso 1 1 calc R . .
H37B H -0.2672 0.8930 0.2698 0.145 Uiso 1 1 calc R . .
C38 C -0.1204(5) 0.9219(2) 0.2082(4) 0.0767(16) Uani 1 1 d . . .
H38A H -0.1811 0.9344 0.1638 0.092 Uiso 1 1 calc R . .
H38B H -0.0660 0.9522 0.2247 0.092 Uiso 1 1 calc R . .
C42 C 0.508(2) 0.5342(9) 0.1437(16) 0.47(2) Uani 1 1 d G . .
H10A H 0.5414 0.5058 0.1068 0.562 Uiso 1 1 calc R . .
H10B H 0.5366 0.5271 0.2039 0.562 Uiso 1 1 calc R . .
C41 C 0.380(2) 0.5339(7) 0.1360(14) 0.382(15) Uani 1 1 d G . .
H10C H 0.3465 0.5267 0.1926 0.458 Uiso 1 1 calc R . .
H10D H 0.3512 0.5054 0.0956 0.458 Uiso 1 1 calc R . .
C40 C 0.3409(14) 0.5851(10) 0.1052(14) 0.383(14) Uani 1 1 d G . .
H10E H 0.2935 0.5812 0.0500 0.459 Uiso 1 1 calc R . .
H10F H 0.2888 0.6025 0.1470 0.459 Uiso 1 1 calc R . .
C39 C 0.445(3) 0.6171(6) 0.0938(18) 0.48(2) Uani 1 1 d G . .
H10G H 0.4480 0.6285 0.0331 0.573 Uiso 1 1 calc R . .
H10H H 0.4433 0.6497 0.1301 0.573 Uiso 1 1 calc R . .
O3 O 0.049(6) 0.0503(12) 0.485(2) 0.49(3) Uani 1 1 d . . .
C44 C -0.029(8) 0.017(3) 0.442(3) 0.44(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.871(3) . ?
Ga1 N1 1.874(3) . ?
Ga1 N3 1.885(3) . ?
Ga1 O1 2.069(3) . ?
O1 C35 1.451(5) . ?
O1 C38 1.456(5) . ?
O2 C39 1.42(2) . ?
O2 C42 1.42(2) . ?
C43 O3 1.63(12) . ?
C43 C44 1.75(13) 3_556 ?
N1 C1 1.425(5) . ?
N1 C5 1.444(5) . ?
N2 C2 1.429(5) . ?
N2 C17 1.434(5) . ?
N3 C33 1.400(5) . ?
N3 C29 1.406(5) . ?
C1 C2 1.349(6) . ?
C1 C3 1.503(6) . ?
C2 C4 1.504(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.400(6) . ?
C5 C10 1.408(6) . ?
C6 C7 1.398(6) . ?
C6 C11 1.512(6) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.493(7) . ?
C11 C13 1.520(7) . ?
C11 C12 1.545(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.530(7) . ?
C14 C15 1.534(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.402(6) . ?
C17 C18 1.409(6) . ?
C18 C19 1.388(6) . ?
C18 C23 1.522(6) . ?
C19 C20 1.374(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.510(6) . ?
C23 C24 1.526(7) . ?
C23 C25 1.529(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.513(7) . ?
C26 C28 1.528(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.376(5) . ?
C29 C33 1.417(5) 3_575 ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(6) . ?
C31 H31 0.9500 . ?
C32 C34 1.380(6) 3_575 ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C29 1.417(5) 3_575 ?
C34 C32 1.380(6) 3_575 ?
C34 H34 0.9500 . ?
C35 C36 1.493(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.399(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.495(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C42 C41 1.4200 . ?
C42 H10A 0.9900 . ?
C42 H10B 0.9900 . ?
C41 C40 1.4200 . ?
C41 H10C 0.9900 . ?
C41 H10D 0.9900 . ?
C40 C39 1.4200 . ?
C40 H10E 0.9900 . ?
C40 H10F 0.9900 . ?
C39 H10G 0.9900 . ?
C39 H10H 0.9900 . ?
O3 C44 1.34(5) . ?
C44 C43 1.75(13) 3_556 ?

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
N2 Ga1 N1 90.84(14) . . ?
N2 Ga1 N3 130.08(15) . . ?
N1 Ga1 N3 128.57(13) . . ?
N2 Ga1 O1 105.66(14) . . ?
N1 Ga1 O1 105.02(14) . . ?
N3 Ga1 O1 93.32(13) . . ?
C35 O1 C38 110.7(3) . . ?
C35 O1 Ga1 123.9(3) . . ?
C38 O1 Ga1 125.4(3) . . ?
C39 O2 C42 108(2) . . ?
O3 C43 C44 75(3) . 3_556 ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ga1 107.2(2) . . ?
C5 N1 Ga1 129.8(2) . . ?
C2 N2 C17 118.5(3) . . ?
C2 N2 Ga1 106.8(3) . . ?
C17 N2 Ga1 131.4(3) . . ?
C33 N3 C29 117.4(3) . . ?
C33 N3 Ga1 121.4(2) . . ?
C29 N3 Ga1 119.6(2) . . ?
C2 C1 N1 117.2(3) . . ?
C2 C1 C3 124.8(4) . . ?
N1 C1 C3 117.9(4) . . ?
C1 C2 N2 117.9(3) . . ?
C1 C2 C4 124.0(4) . . ?
N2 C2 C4 117.9(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.5(4) . . ?
C6 C5 N1 119.8(4) . . ?
C10 C5 N1 119.6(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C11 118.7(4) . . ?
C5 C6 C11 122.6(4) . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 118.2(4) . . ?
C9 C10 C14 118.9(4) . . ?
C5 C10 C14 122.9(4) . . ?
C6 C11 C13 111.9(4) . . ?
C6 C11 C12 112.0(5) . . ?
C13 C11 C12 109.7(5) . . ?
C6 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 113.8(5) . . ?
C10 C14 C15 111.8(5) . . ?
C16 C14 C15 108.8(4) . . ?
C10 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.6(4) . . ?
C22 C17 N2 120.7(4) . . ?
C18 C17 N2 119.6(4) . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 C23 119.0(4) . . ?
C17 C18 C23 121.9(4) . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 119.1(4) . . ?
C21 C22 C26 117.8(5) . . ?
C17 C22 C26 123.1(4) . . ?
C18 C23 C24 110.3(4) . . ?
C18 C23 C25 111.7(4) . . ?
C24 C23 C25 110.5(5) . . ?
C18 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.2(5) . . ?
C22 C26 C28 112.8(4) . . ?
C27 C26 C28 109.7(5) . . ?
C22 C26 H26 106.9 . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 121.4(3) . . ?
C30 C29 C33 118.1(4) . 3_575 ?
N3 C29 C33 120.6(3) . 3_575 ?
C29 C30 C31 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C34 119.8(4) . 3_575 ?
C31 C32 H32 120.1 . . ?
C34 C32 H32 120.1 3_575 . ?
C34 C33 N3 120.5(3) . . ?
C34 C33 C29 118.3(4) . 3_575 ?
N3 C33 C29 121.2(3) . 3_575 ?
C32 C34 C33 121.9(4) 3_575 . ?
C32 C34 H34 119.1 3_575 . ?
C33 C34 H34 119.1 . . ?
O1 C35 C36 104.4(4) . . ?
O1 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O1 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 108.4(5) . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 C38 108.1(5) . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O1 C38 C37 104.3(4) . . ?
O1 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C41 C42 O2 108.0(11) . . ?
C41 C42 H10A 110.1 . . ?
O2 C42 H10A 110.1 . . ?
C41 C42 H10B 110.1 . . ?
O2 C42 H10B 110.1 . . ?
H10A C42 H10B 108.4 . . ?
C42 C41 C40 108.0 . . ?
C42 C41 H10C 110.1 . . ?
C40 C41 H10C 110.1 . . ?
C42 C41 H10D 110.1 . . ?
C40 C41 H10D 110.1 . . ?
H10C C41 H10D 108.4 . . ?
C39 C40 C41 108.0 . . ?
C39 C40 H10E 110.1 . . ?
C41 C40 H10E 110.1 . . ?
C39 C40 H10F 110.1 . . ?
C41 C40 H10F 110.1 . . ?
H10E C40 H10F 108.4 . . ?
O2 C39 C40 108.0(11) . . ?
O2 C39 H10G 110.1 . . ?
C40 C39 H10G 110.1 . . ?
O2 C39 H10H 110.1 . . ?
C40 C39 H10H 110.1 . . ?
H10G C39 H10H 108.4 . . ?
C44 O3 C43 56(5) . . ?
O3 C44 C43 81(6) . 3_556 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_4
_database_code_depnum_ccdc_archive 'CCDC 977583'
_audit_update_record             
;
2014-05-20 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H136 Ga N6 Na3 O7'
_chemical_formula_weight         1684.85

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   13.014(2)
_cell_length_b                   35.213(5)
_cell_length_c                   20.564(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.481(2)
_cell_angle_gamma                90.00
_cell_volume                     9381(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple-red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3616
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61122
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.05
_reflns_number_total             16369
_reflns_number_gt                11232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0004P)²+28.5128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16369
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.76411(3) 0.350710(11) 0.60303(2) 0.02096(11) Uani 1 1 d . . .
Na1 Na 1.05533(14) 0.50201(5) 0.57080(8) 0.0360(4) Uani 1 1 d . . .
Na2 Na 1.05653(14) 0.31909(5) 0.47872(8) 0.0411(4) Uani 1 1 d . . .
Na3 Na 0.81581(17) 0.17856(5) 0.47751(9) 0.0469(5) Uani 1 1 d . . .
O1 O 0.9912(3) 0.52563(10) 0.66259(17) 0.0550(9) Uani 1 1 d . . .
O2 O 1.1977(3) 0.47795(8) 0.63590(16) 0.0437(8) Uani 1 1 d . . .
O3 O 1.1620(3) 0.32547(11) 0.39622(17) 0.0537(9) Uani 1 1 d . . .
O4 O 1.1469(3) 0.27174(9) 0.53632(16) 0.0478(8) Uani 1 1 d . . .
O5 O 0.9334(4) 0.13488(11) 0.4450(2) 0.0769(13) Uani 1 1 d . . .
O6 O 0.7320(5) 0.13779(12) 0.5434(2) 0.107(2) Uani 1 1 d . . .
O7 O 0.7301(3) 0.18076(11) 0.37435(17) 0.0599(10) Uani 1 1 d . . .
N1 N 0.6955(2) 0.34813(9) 0.68188(15) 0.0249(7) Uani 1 1 d . . .
N2 N 0.6317(2) 0.35654(9) 0.55530(15) 0.0237(7) Uani 1 1 d . . .
N3 N 0.8483(3) 0.39620(8) 0.59697(15) 0.0236(7) Uani 1 1 d . . .
N4 N 0.9251(3) 0.45612(9) 0.51951(16) 0.0314(8) Uani 1 1 d . . .
N5 N 0.8394(3) 0.30761(9) 0.57441(15) 0.0248(7) Uani 1 1 d . . .
N6 N 0.8806(3) 0.23498(9) 0.52086(16) 0.0288(8) Uani 1 1 d . . .
C1 C 0.5893(3) 0.35647(11) 0.6649(2) 0.0285(9) Uani 1 1 d . . .
C2 C 0.5569(3) 0.36014(11) 0.6009(2) 0.0289(9) Uani 1 1 d . . .
C3 C 0.5271(4) 0.36877(13) 0.7190(2) 0.0398(11) Uani 1 1 d . . .
H3A H 0.5472 0.3946 0.7327 0.060 Uiso 1 1 calc R . .
H3B H 0.5398 0.3514 0.7561 0.060 Uiso 1 1 calc R . .
H3C H 0.4535 0.3684 0.7034 0.060 Uiso 1 1 calc R . .
C4 C 0.4518(3) 0.37417(14) 0.5751(2) 0.0406(11) Uani 1 1 d . . .
H4A H 0.4013 0.3669 0.6052 0.061 Uiso 1 1 calc R . .
H4B H 0.4324 0.3629 0.5321 0.061 Uiso 1 1 calc R . .
H4C H 0.4533 0.4019 0.5710 0.061 Uiso 1 1 calc R . .
C5 C 0.7277(3) 0.33359(12) 0.74510(19) 0.0288(9) Uani 1 1 d . . .
C6 C 0.6853(4) 0.29949(12) 0.7677(2) 0.0340(10) Uani 1 1 d . . .
C7 C 0.7218(4) 0.28599(14) 0.8295(2) 0.0465(13) Uani 1 1 d . . .
H7 H 0.6928 0.2634 0.8453 0.056 Uiso 1 1 calc R . .
C8 C 0.7982(5) 0.30431(15) 0.8679(2) 0.0539(14) Uani 1 1 d . . .
H8 H 0.8221 0.2943 0.9096 0.065 Uiso 1 1 calc R . .
C9 C 0.8403(4) 0.33739(15) 0.8458(2) 0.0468(13) Uani 1 1 d . . .
H9 H 0.8942 0.3498 0.8720 0.056 Uiso 1 1 calc R . .
C10 C 0.8043(4) 0.35269(13) 0.78517(19) 0.0356(10) Uani 1 1 d . . .
C11 C 0.6072(4) 0.27565(12) 0.7260(2) 0.0356(10) Uani 1 1 d . . .
H11 H 0.5875 0.2899 0.6846 0.043 Uiso 1 1 calc R . .
C12 C 0.6527(4) 0.23766(14) 0.7081(3) 0.0542(14) Uani 1 1 d . . .
H12A H 0.7126 0.2420 0.6836 0.081 Uiso 1 1 calc R . .
H12B H 0.6005 0.2231 0.6810 0.081 Uiso 1 1 calc R . .
H12C H 0.6741 0.2234 0.7480 0.081 Uiso 1 1 calc R . .
C13 C 0.5090(4) 0.26855(17) 0.7593(3) 0.0629(16) Uani 1 1 d . . .
H13A H 0.5245 0.2517 0.7969 0.094 Uiso 1 1 calc R . .
H13B H 0.4569 0.2567 0.7282 0.094 Uiso 1 1 calc R . .
H13C H 0.4824 0.2928 0.7742 0.094 Uiso 1 1 calc R . .
C14 C 0.8478(4) 0.39084(14) 0.7659(2) 0.0430(12) Uani 1 1 d . . .
H14 H 0.8293 0.3941 0.7179 0.052 Uiso 1 1 calc R . .
C15 C 0.7952(5) 0.42280(15) 0.8001(3) 0.0660(17) Uani 1 1 d . . .
H15A H 0.7203 0.4213 0.7891 0.099 Uiso 1 1 calc R . .
H15B H 0.8204 0.4473 0.7857 0.099 Uiso 1 1 calc R . .
H15C H 0.8109 0.4204 0.8475 0.099 Uiso 1 1 calc R . .
C16 C 0.9653(5) 0.39360(18) 0.7781(3) 0.0672(17) Uani 1 1 d . . .
H16A H 0.9857 0.3933 0.8252 0.101 Uiso 1 1 calc R . .
H16B H 0.9887 0.4173 0.7594 0.101 Uiso 1 1 calc R . .
H16C H 0.9968 0.3720 0.7575 0.101 Uiso 1 1 calc R . .
C17 C 0.6029(3) 0.34270(11) 0.49124(19) 0.0259(9) Uani 1 1 d . . .
C18 C 0.6128(3) 0.36657(12) 0.43664(19) 0.0299(9) Uani 1 1 d . . .
C19 C 0.5917(4) 0.35166(14) 0.3741(2) 0.0408(11) Uani 1 1 d . . .
H19 H 0.6015 0.3672 0.3374 0.049 Uiso 1 1 calc R . .
C20 C 0.5572(4) 0.31505(14) 0.3637(2) 0.0450(12) Uani 1 1 d . . .
H20 H 0.5432 0.3055 0.3206 0.054 Uiso 1 1 calc R . .
C21 C 0.5429(4) 0.29223(13) 0.4168(2) 0.0395(11) Uani 1 1 d . . .
H21 H 0.5163 0.2673 0.4097 0.047 Uiso 1 1 calc R . .
C22 C 0.5668(3) 0.30497(12) 0.4806(2) 0.0300(9) Uani 1 1 d . . .
C23 C 0.6440(4) 0.40779(12) 0.4459(2) 0.0355(10) Uani 1 1 d . . .
H23 H 0.6781 0.4106 0.4913 0.043 Uiso 1 1 calc R . .
C24 C 0.7190(4) 0.42201(13) 0.3994(2) 0.0475(13) Uani 1 1 d . . .
H24A H 0.7791 0.4051 0.4013 0.071 Uiso 1 1 calc R . .
H24B H 0.7415 0.4478 0.4119 0.071 Uiso 1 1 calc R . .
H24C H 0.6850 0.4223 0.3548 0.071 Uiso 1 1 calc R . .
C25 C 0.5474(4) 0.43331(15) 0.4401(3) 0.0591(15) Uani 1 1 d . . .
H25A H 0.5128 0.4315 0.3957 0.089 Uiso 1 1 calc R . .
H25B H 0.5679 0.4597 0.4493 0.089 Uiso 1 1 calc R . .
H25C H 0.5001 0.4250 0.4715 0.089 Uiso 1 1 calc R . .
C26 C 0.5586(3) 0.27768(12) 0.5369(2) 0.0338(10) Uani 1 1 d . . .
H26 H 0.5973 0.2891 0.5765 0.041 Uiso 1 1 calc R . .
C27 C 0.4470(4) 0.27220(15) 0.5520(3) 0.0535(14) Uani 1 1 d . . .
H27A H 0.4176 0.2968 0.5627 0.080 Uiso 1 1 calc R . .
H27B H 0.4450 0.2549 0.5892 0.080 Uiso 1 1 calc R . .
H27C H 0.4066 0.2614 0.5138 0.080 Uiso 1 1 calc R . .
C28 C 0.6081(4) 0.23915(13) 0.5252(3) 0.0467(12) Uani 1 1 d . . .
H28A H 0.5681 0.2261 0.4890 0.070 Uiso 1 1 calc R . .
H28B H 0.6089 0.2237 0.5648 0.070 Uiso 1 1 calc R . .
H28C H 0.6790 0.2430 0.5142 0.070 Uiso 1 1 calc R . .
C29 C 0.7966(3) 0.43183(11) 0.59000(18) 0.0266(9) Uani 1 1 d . . .
C30 C 0.7078(3) 0.43869(11) 0.6200(2) 0.0316(10) Uani 1 1 d . . .
H30 H 0.6846 0.4202 0.6488 0.038 Uiso 1 1 calc R . .
C31 C 0.6511(4) 0.47221(12) 0.6088(2) 0.0420(12) Uani 1 1 d . . .
H31 H 0.5892 0.4761 0.6290 0.050 Uiso 1 1 calc R . .
C32 C 0.6860(4) 0.49950(13) 0.5685(3) 0.0470(13) Uani 1 1 d . . .
H32 H 0.6482 0.5224 0.5603 0.056 Uiso 1 1 calc R . .
C33 C 0.7763(4) 0.49334(12) 0.5399(2) 0.0412(12) Uani 1 1 d . . .
H33 H 0.7999 0.5125 0.5124 0.049 Uiso 1 1 calc R . .
C34 C 0.8345(3) 0.46013(11) 0.54963(19) 0.0292(9) Uani 1 1 d . . .
C35 C 0.9505(3) 0.39568(11) 0.58064(18) 0.0235(8) Uani 1 1 d . . .
C36 C 1.0203(3) 0.36785(11) 0.6036(2) 0.0296(9) Uani 1 1 d . . .
H36 H 1.0008 0.3500 0.6349 0.036 Uiso 1 1 calc R . .
C37 C 1.1189(3) 0.36538(12) 0.5818(2) 0.0360(10) Uani 1 1 d . . .
H37 H 1.1663 0.3466 0.5993 0.043 Uiso 1 1 calc R . .
C38 C 1.1464(4) 0.39023(13) 0.5351(2) 0.0404(11) Uani 1 1 d . . .
H38 H 1.2114 0.3878 0.5181 0.049 Uiso 1 1 calc R . .
C39 C 1.0788(4) 0.41892(12) 0.5128(2) 0.0358(10) Uani 1 1 d . . .
H39 H 1.0984 0.4356 0.4799 0.043 Uiso 1 1 calc R . .
C40 C 0.9831(3) 0.42424(11) 0.53686(19) 0.0295(9) Uani 1 1 d . . .
C41 C 0.8762(3) 0.27771(11) 0.61515(19) 0.0255(9) Uani 1 1 d . . .
C42 C 0.8987(3) 0.28299(12) 0.6818(2) 0.0303(9) Uani 1 1 d . . .
C43 C 0.9250(4) 0.25229(13) 0.7237(2) 0.0378(11) Uani 1 1 d . . .
H43 H 0.9375 0.2562 0.7694 0.045 Uiso 1 1 calc R . .
C44 C 0.9324(4) 0.21651(14) 0.6979(2) 0.0455(13) Uani 1 1 d . . .
C45 C 0.9165(4) 0.21145(12) 0.6302(2) 0.0391(11) Uani 1 1 d . . .
C46 C 0.8902(3) 0.24111(11) 0.58720(19) 0.0280(9) Uani 1 1 d . . .
C47 C 0.8569(3) 0.30404(11) 0.50795(18) 0.0228(8) Uani 1 1 d . . .
C48 C 0.8532(3) 0.33523(11) 0.46647(18) 0.0254(9) Uani 1 1 d . . .
H48 H 0.8395 0.3596 0.4833 0.031 Uiso 1 1 calc R . .
C49 C 0.8692(3) 0.33156(12) 0.4001(2) 0.0307(10) Uani 1 1 d . . .
C50 C 0.8903(3) 0.29655(13) 0.3760(2) 0.0344(10) Uani 1 1 d . . .
H50 H 0.9007 0.2937 0.3311 0.041 Uiso 1 1 calc R . .
C51 C 0.8967(4) 0.26500(12) 0.4170(2) 0.0333(10) Uani 1 1 d . . .
C52 C 0.8781(3) 0.26722(11) 0.48309(19) 0.0266(9) Uani 1 1 d . . .
C53 C 0.9050(6) 0.5148(2) 0.6945(3) 0.089(2) Uani 1 1 d . . .
H53A H 0.8994 0.4868 0.6952 0.107 Uiso 1 1 calc R . .
H53B H 0.8413 0.5252 0.6708 0.107 Uiso 1 1 calc R . .
C54 C 0.9164(6) 0.5290(2) 0.7591(3) 0.098(3) Uani 1 1 d . . .
H54A H 0.9362 0.5083 0.7904 0.117 Uiso 1 1 calc R . .
H54B H 0.8507 0.5403 0.7704 0.117 Uiso 1 1 calc R . .
C55 C 0.9980(6) 0.5582(2) 0.7618(4) 0.098(3) Uani 1 1 d . . .
H55A H 1.0479 0.5545 0.8007 0.117 Uiso 1 1 calc R . .
H55B H 0.9678 0.5840 0.7636 0.117 Uiso 1 1 calc R . .
C56 C 1.0490(5) 0.55320(17) 0.7013(3) 0.0687(18) Uani 1 1 d . . .
H56A H 1.0504 0.5776 0.6774 0.082 Uiso 1 1 calc R . .
H56B H 1.1209 0.5444 0.7118 0.082 Uiso 1 1 calc R . .
C57 C 1.1691(4) 0.45226(14) 0.6850(2) 0.0509(13) Uani 1 1 d . . .
H57A H 1.1178 0.4336 0.6659 0.061 Uiso 1 1 calc R . .
H57B H 1.1387 0.4663 0.7202 0.061 Uiso 1 1 calc R . .
C58 C 1.2673(5) 0.43233(18) 0.7116(3) 0.0737(18) Uani 1 1 d . . .
H58A H 1.2707 0.4064 0.6934 0.088 Uiso 1 1 calc R . .
H58B H 1.2718 0.4306 0.7599 0.088 Uiso 1 1 calc R . .
C59 C 1.3532(5) 0.45718(18) 0.6897(3) 0.0742(18) Uani 1 1 d . . .
H59A H 1.3698 0.4786 0.7201 0.089 Uiso 1 1 calc R . .
H59B H 1.4166 0.4424 0.6846 0.089 Uiso 1 1 calc R . .
C60 C 1.3029(4) 0.47047(16) 0.6255(3) 0.0613(16) Uani 1 1 d . . .
H60A H 1.3368 0.4938 0.6112 0.074 Uiso 1 1 calc R . .
H60B H 1.3070 0.4507 0.5917 0.074 Uiso 1 1 calc R . .
C61 C 1.1364(5) 0.3513(2) 0.3439(3) 0.0771(19) Uani 1 1 d . . .
H61A H 1.0925 0.3722 0.3577 0.092 Uiso 1 1 calc R . .
H61B H 1.0996 0.3382 0.3060 0.092 Uiso 1 1 calc R . .
C62 C 1.2395(6) 0.3662(3) 0.3271(5) 0.119(2) Uani 1 1 d . . .
H62A H 1.2618 0.3527 0.2887 0.143 Uiso 1 1 calc R . .
H62B H 1.2347 0.3937 0.3169 0.143 Uiso 1 1 calc R . .
C63 C 1.3098(6) 0.3599(3) 0.3821(5) 0.119(2) Uani 1 1 d . . .
H63A H 1.3094 0.3813 0.4133 0.143 Uiso 1 1 calc R . .
H63B H 1.3807 0.3566 0.3693 0.143 Uiso 1 1 calc R . .
C64 C 1.2721(4) 0.32473(18) 0.4106(3) 0.0693(17) Uani 1 1 d . . .
H64A H 1.3019 0.3021 0.3909 0.083 Uiso 1 1 calc R . .
H64B H 1.2909 0.3241 0.4584 0.083 Uiso 1 1 calc R . .
C65 C 1.1546(5) 0.23629(17) 0.5039(3) 0.0725(19) Uani 1 1 d . . .
H65A H 1.2117 0.2370 0.4754 0.087 Uiso 1 1 calc R . .
H65B H 1.0896 0.2308 0.4765 0.087 Uiso 1 1 calc R . .
C66 C 1.1737(7) 0.20772(18) 0.5530(3) 0.0959(19) Uani 1 1 d . . .
H66A H 1.2340 0.1922 0.5435 0.115 Uiso 1 1 calc R . .
H66B H 1.1131 0.1907 0.5526 0.115 Uiso 1 1 calc R . .
C67 C 1.1934(7) 0.22518(18) 0.6168(3) 0.0959(19) Uani 1 1 d . . .
H67A H 1.2670 0.2226 0.6336 0.115 Uiso 1 1 calc R . .
H67B H 1.1501 0.2136 0.6485 0.115 Uiso 1 1 calc R . .
C68 C 1.1656(4) 0.26588(15) 0.6051(2) 0.0489(13) Uani 1 1 d . . .
H68A H 1.1029 0.2722 0.6267 0.059 Uiso 1 1 calc R . .
H68B H 1.2226 0.2825 0.6235 0.059 Uiso 1 1 calc R . .
C69 C 1.0218(6) 0.1487(2) 0.4172(4) 0.102(3) Uani 1 1 d . . .
H69A H 1.0580 0.1678 0.4464 0.123 Uiso 1 1 calc R . .
H69B H 1.0014 0.1608 0.3745 0.123 Uiso 1 1 calc R . .
C70 C 1.0893(9) 0.1164(3) 0.4088(6) 0.143(3) Uani 1 1 d . . .
H70A H 1.1309 0.1096 0.4500 0.171 Uiso 1 1 calc R . .
H70B H 1.1357 0.1210 0.3742 0.171 Uiso 1 1 calc R . .
C71 C 1.0078(8) 0.0860(3) 0.3885(6) 0.143(3) Uani 1 1 d . . .
H71A H 0.9842 0.0880 0.3414 0.171 Uiso 1 1 calc R . .
H71B H 1.0354 0.0602 0.3978 0.171 Uiso 1 1 calc R . .
C72 C 0.9227(9) 0.0946(2) 0.4290(5) 0.133(4) Uani 1 1 d . . .
H72A H 0.8550 0.0895 0.4044 0.159 Uiso 1 1 calc R . .
H72B H 0.9287 0.0790 0.4692 0.159 Uiso 1 1 calc R . .
C73 C 0.6967(7) 0.1466(2) 0.6030(4) 0.100(3) Uani 1 1 d . . .
H73A H 0.6311 0.1609 0.5953 0.120 Uiso 1 1 calc R . .
H73B H 0.7477 0.1633 0.6278 0.120 Uiso 1 1 calc R . .
C74 C 0.6804(9) 0.1142(3) 0.6408(5) 0.140(4) Uani 1 1 d . . .
H74A H 0.6274 0.1186 0.6714 0.168 Uiso 1 1 calc R . .
H74B H 0.7451 0.1053 0.6654 0.168 Uiso 1 1 calc R . .
C75 C 0.6422(12) 0.0863(3) 0.5854(6) 0.185(4) Uani 1 1 d . . .
H75A H 0.6710 0.0606 0.5940 0.222 Uiso 1 1 calc R . .
H75B H 0.5659 0.0847 0.5805 0.222 Uiso 1 1 calc R . .
C76 C 0.6826(11) 0.1039(3) 0.5246(6) 0.185(4) Uani 1 1 d . . .
H76A H 0.7317 0.0863 0.5062 0.222 Uiso 1 1 calc R . .
H76B H 0.6247 0.1088 0.4908 0.222 Uiso 1 1 calc R . .
C77 C 0.6732(4) 0.21345(17) 0.3501(3) 0.0599(15) Uani 1 1 d . . .
H77A H 0.6922 0.2360 0.3773 0.072 Uiso 1 1 calc R . .
H77B H 0.5980 0.2090 0.3497 0.072 Uiso 1 1 calc R . .
C78 C 0.7027(5) 0.21882(18) 0.2820(3) 0.0633(16) Uani 1 1 d . . .
H78A H 0.6475 0.2320 0.2542 0.076 Uiso 1 1 calc R . .
H78B H 0.7676 0.2335 0.2820 0.076 Uiso 1 1 calc R . .
C79 C 0.7168(6) 0.17908(19) 0.2590(3) 0.0766(19) Uani 1 1 d . . .
H79A H 0.6527 0.1695 0.2347 0.092 Uiso 1 1 calc R . .
H79B H 0.7735 0.1777 0.2303 0.092 Uiso 1 1 calc R . .
C80 C 0.7425(6) 0.15659(19) 0.3199(3) 0.085(2) Uani 1 1 d . . .
H80A H 0.6960 0.1344 0.3206 0.102 Uiso 1 1 calc R . .
H80B H 0.8145 0.1473 0.3218 0.102 Uiso 1 1 calc R . .
C81 C 0.541(3) 0.0240(7) 0.4231(15) 0.51(3) Uani 1 1 d . . .
H81A H 0.5403 0.0517 0.4267 0.758 Uiso 1 1 calc R . .
H81B H 0.5091 0.0128 0.4599 0.758 Uiso 1 1 calc R . .
H81C H 0.5022 0.0163 0.3820 0.758 Uiso 1 1 calc R . .
C82 C 0.6573(14) 0.0095(3) 0.4241(10) 0.41(3) Uani 1 1 d G . .
C83 C 0.720(2) 0.0109(4) 0.3730(6) 0.43(3) Uani 1 1 d G . .
H83 H 0.6917 0.0186 0.3307 0.521 Uiso 1 1 calc R . .
C84 C 0.823(2) 0.0009(6) 0.3837(11) 1.30(14) Uani 1 1 d G . .
H84 H 0.8661 0.0018 0.3488 1.560 Uiso 1 1 calc R . .
C85 C 0.8645(13) -0.0104(4) 0.4455(14) 0.61(4) Uani 1 1 d G . .
H85 H 0.9352 -0.0173 0.4529 0.734 Uiso 1 1 calc R . .
C86 C 0.8020(18) -0.0118(3) 0.4967(8) 0.54(4) Uani 1 1 d G . .
H86 H 0.8300 -0.0195 0.5389 0.645 Uiso 1 1 calc R . .
C87 C 0.6984(17) -0.0018(4) 0.4859(7) 0.306(15) Uani 1 1 d G . .
H87 H 0.6557 -0.0027 0.5209 0.368 Uiso 1 1 calc R . .
C88 C 0.1222(10) 0.6256(4) 0.9768(4) 0.209(7) Uani 1 1 d . . .
H88A H 0.0751 0.6463 0.9852 0.314 Uiso 1 1 calc R . .
H88B H 0.1872 0.6287 1.0045 0.314 Uiso 1 1 calc R . .
H88C H 0.0906 0.6013 0.9867 0.314 Uiso 1 1 calc R . .
C89 C 0.1429(6) 0.6263(2) 0.9072(3) 0.345(17) Uani 1 1 d G . .
C90 C 0.0934(6) 0.6541(2) 0.8678(5) 0.239(11) Uani 1 1 d G . .
H90 H 0.0433 0.6700 0.8847 0.287 Uiso 1 1 calc R . .
C91 C 0.1172(8) 0.6587(2) 0.8038(5) 0.303(15) Uani 1 1 d G . .
H91 H 0.0834 0.6777 0.7769 0.364 Uiso 1 1 calc R . .
C92 C 0.1905(8) 0.6354(3) 0.7792(3) 0.298(15) Uani 1 1 d G . .
H92 H 0.2068 0.6385 0.7355 0.358 Uiso 1 1 calc R . .
C93 C 0.2400(6) 0.6075(3) 0.8186(4) 0.184(6) Uani 1 1 d G . .
H93 H 0.2902 0.5916 0.8017 0.220 Uiso 1 1 calc R . .
C94 C 0.2162(6) 0.6030(2) 0.8826(4) 0.119(3) Uani 1 1 d G . .
H94 H 0.2501 0.5840 0.9095 0.143 Uiso 1 1 calc R . .
C95 C 0.0021(14) 0.8928(4) 0.3695(11) 0.330(14) Uani 1 1 d . . .
H95A H -0.0394 0.8763 0.3389 0.495 Uiso 1 1 calc R . .
H95B H -0.0415 0.9033 0.4014 0.495 Uiso 1 1 calc R . .
H95C H 0.0584 0.8780 0.3924 0.495 Uiso 1 1 calc R . .
C96 C 0.0468(7) 0.9249(3) 0.3323(6) 0.208(8) Uani 1 1 d G . .
C97 C 0.0420(7) 0.9268(3) 0.2645(5) 0.214(9) Uani 1 1 d G . .
H97 H 0.0116 0.9067 0.2387 0.256 Uiso 1 1 calc R . .
C98 C 0.0818(8) 0.9582(4) 0.2346(4) 0.205(8) Uani 1 1 d G . .
H98 H 0.0786 0.9595 0.1883 0.246 Uiso 1 1 calc R . .
C99 C 0.1264(8) 0.9877(3) 0.2724(7) 0.188(6) Uani 1 1 d G . .
H99 H 0.1536 1.0092 0.2519 0.225 Uiso 1 1 calc R . .
C100 C 0.1312(9) 0.9858(2) 0.3401(7) 0.267(11) Uani 1 1 d G . .
H100 H 0.1617 1.0059 0.3660 0.320 Uiso 1 1 calc R . .
C101 C 0.0914(9) 0.9543(3) 0.3701(4) 0.230(9) Uani 1 1 d G . .
H101 H 0.0947 0.9530 0.4164 0.276 Uiso 1 1 calc R . .
H42 H 0.893(11) 0.309(4) 0.701(6) 0.276 Uiso 1 1 d . . .
H44 H 0.946(11) 0.195(4) 0.724(6) 0.276 Uiso 1 1 d . . .
H45 H 0.931(11) 0.187(4) 0.612(6) 0.276 Uiso 1 1 d . . .
H49 H 0.866(11) 0.352(4) 0.375(6) 0.276 Uiso 1 1 d . . .
H51 H 0.912(11) 0.240(4) 0.400(6) 0.276 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.911(3) . ?
Ga1 N1 1.926(3) . ?
Ga1 N5 1.929(3) . ?
Ga1 N3 1.951(3) . ?
Na1 O1 2.292(4) . ?
Na1 O2 2.339(4) . ?
Na1 N4 2.404(4) 3_766 ?
Na1 N4 2.501(4) . ?
Na1 C40 2.957(4) . ?
Na1 Na1 3.126(3) 3_766 ?
Na2 O3 2.293(4) . ?
Na2 O4 2.303(4) . ?
Na2 C48 2.695(4) . ?
Na2 C37 2.735(5) . ?
Na2 C47 2.773(4) . ?
Na2 C49 2.828(5) . ?
Na2 C38 2.955(5) . ?
Na2 C52 2.963(4) . ?
Na2 C50 2.983(5) . ?
Na2 C51 3.010(5) . ?
Na3 O7 2.302(4) . ?
Na3 N6 2.304(4) . ?
Na3 O5 2.313(4) . ?
Na3 O6 2.317(5) . ?
O1 C53 1.404(7) . ?
O1 C56 1.424(6) . ?
O2 C60 1.430(6) . ?
O2 C57 1.432(5) . ?
O3 C61 1.425(6) . ?
O3 C64 1.435(6) . ?
O4 C65 1.423(6) . ?
O4 C68 1.428(6) . ?
O5 C69 1.419(8) . ?
O5 C72 1.459(8) . ?
O6 C73 1.384(8) . ?
O6 C76 1.394(10) . ?
O7 C80 1.428(6) . ?
O7 C77 1.433(6) . ?
N1 C5 1.423(5) . ?
N1 C1 1.423(5) . ?
N2 C2 1.421(5) . ?
N2 C17 1.421(5) . ?
N3 C35 1.403(5) . ?
N3 C29 1.424(5) . ?
N4 C40 1.381(5) . ?
N4 C34 1.390(5) . ?
N4 Na1 2.404(4) 3_766 ?
N5 C41 1.401(5) . ?
N5 C47 1.412(5) . ?
N6 C52 1.374(5) . ?
N6 C46 1.375(5) . ?
C1 C2 1.349(6) . ?
C1 C3 1.501(6) . ?
C2 C4 1.502(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.403(6) . ?
C5 C6 1.419(6) . ?
C6 C7 1.396(6) . ?
C6 C11 1.518(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.525(6) . ?
C11 C12 1.523(6) . ?
C11 C13 1.527(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(7) . ?
C14 C16 1.529(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.418(6) . ?
C17 C22 1.419(5) . ?
C18 C19 1.393(6) . ?
C18 C23 1.514(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.517(6) . ?
C23 C24 1.516(6) . ?
C23 C25 1.540(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 .