# 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_2
_database_code_depnum_ccdc_archive 'CCDC 697664'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H72 Cl2 Ga N2 Na O4'
_chemical_formula_weight         856.65

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'
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'
O O 0.0106 0.0060 '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                   15.5106(13)
_cell_length_b                   13.6456(11)
_cell_length_c                   22.8667(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4660(10)
_cell_angle_gamma                90.00
_cell_volume                     4817.8(7)
_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            pale-yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_T_max  0.8386
_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 SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23915
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8497
_reflns_number_gt                6246
_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    ?
_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)+(0.0994P)²+0.4360P] 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         8497
_refine_ls_number_parameters     505
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.27767(2) 0.15187(2) 0.411244(14) 0.04252(14) Uani 1 1 d . . .
Na1 Na 0.23125(10) -0.09692(11) 0.47828(7) 0.0706(4) Uani 1 1 d . . .
Cl1 Cl 0.36220(6) 0.05618(6) 0.47013(4) 0.0674(3) Uani 1 1 d . A .
Cl2 Cl 0.15184(6) 0.08292(7) 0.42344(5) 0.0673(3) Uani 1 1 d . A .
N1 N 0.28841(17) 0.28654(17) 0.42224(11) 0.0465(6) Uani 1 1 d . . .
N2 N 0.31043(18) 0.16474(18) 0.33559(11) 0.0472(6) Uani 1 1 d . . .
O1 O 0.0954(2) -0.1755(2) 0.47007(17) 0.0992(11) Uani 1 1 d . A .
O4' O 0.1823(9) -0.0452(11) 0.5751(8) 0.098(3) Uani 0.50 1 d P A 7
O4 O 0.2112(9) -0.0749(11) 0.5777(8) 0.098(3) Uani 0.50 1 d PU A 7
O2 O 0.3324(15) -0.1959(15) 0.5314(7) 0.090(3) Uani 0.50 1 d PU A 7
O2' O 0.3389(15) -0.2170(15) 0.5121(7) 0.090(3) Uani 0.50 1 d P A 7
O3 O 0.2502(3) -0.1793(3) 0.38808(17) 0.1067(11) Uani 1 1 d . A .
C1 C 0.3517(3) 0.4298(3) 0.37313(19) 0.0733(11) Uani 1 1 d . . .
H1A H 0.3712 0.4475 0.3360 0.110 Uiso 1 1 calc R . .
H1B H 0.3987 0.4361 0.4034 0.110 Uiso 1 1 calc R . .
H1C H 0.3053 0.4725 0.3816 0.110 Uiso 1 1 calc R . .
C2 C 0.3205(2) 0.3266(2) 0.37073(15) 0.0487(8) Uani 1 1 d . . .
C3 C 0.3315(2) 0.2643(2) 0.32698(14) 0.0475(7) Uani 1 1 d . . .
C4 C 0.3744(3) 0.2907(3) 0.27271(17) 0.0748(12) Uani 1 1 d . . .
H4A H 0.3848 0.3600 0.2722 0.112 Uiso 1 1 calc R . .
H4B H 0.3373 0.2725 0.2384 0.112 Uiso 1 1 calc R . .
H4C H 0.4285 0.2564 0.2729 0.112 Uiso 1 1 calc R . .
C5 C 0.2428(2) 0.3487(2) 0.45829(15) 0.0511(8) Uani 1 1 d . . .
C6 C 0.2763(3) 0.3650(2) 0.51678(16) 0.0600(9) Uani 1 1 d . . .
C7 C 0.2330(3) 0.4275(3) 0.55151(19) 0.0753(12) Uani 1 1 d . . .
H7A H 0.2544 0.4376 0.5904 0.090 Uiso 1 1 calc R . .
C8 C 0.1594(3) 0.4745(3) 0.5296(2) 0.0878(14) Uani 1 1 d . . .
H8A H 0.1319 0.5177 0.5533 0.105 Uiso 1 1 calc R . .
C9 C 0.1262(3) 0.4587(3) 0.4736(2) 0.0828(13) Uani 1 1 d . . .
H9A H 0.0758 0.4913 0.4594 0.099 Uiso 1 1 calc R . .
C10 C 0.1654(3) 0.3947(3) 0.43639(17) 0.0625(9) Uani 1 1 d . . .
C11 C 0.3584(3) 0.3172(3) 0.54292(18) 0.0778(12) Uani 1 1 d . . .
H11A H 0.3796 0.2745 0.5129 0.093 Uiso 1 1 calc R . .
C12 C 0.4282(4) 0.3939(5) 0.5598(3) 0.135(2) Uani 1 1 d . . .
H12A H 0.4378 0.4325 0.5259 0.202 Uiso 1 1 calc R . .
H12B H 0.4811 0.3616 0.5741 0.202 Uiso 1 1 calc R . .
H12C H 0.4096 0.4357 0.5899 0.202 Uiso 1 1 calc R . .
C13 C 0.3435(5) 0.2555(5) 0.5944(3) 0.149(3) Uani 1 1 d . . .
H13A H 0.3000 0.2072 0.5831 0.224 Uiso 1 1 calc R . .
H13B H 0.3243 0.2961 0.6250 0.224 Uiso 1 1 calc R . .
H13C H 0.3964 0.2233 0.6086 0.224 Uiso 1 1 calc R . .
C14 C 0.1225(3) 0.3765(3) 0.37580(19) 0.0780(12) Uani 1 1 d . . .
H14A H 0.1590 0.3295 0.3571 0.094 Uiso 1 1 calc R . .
C15 C 0.0342(3) 0.3286(4) 0.3771(2) 0.1034(16) Uani 1 1 d . . .
H15A H 0.0398 0.2703 0.4006 0.155 Uiso 1 1 calc R . .
H15B H 0.0116 0.3121 0.3378 0.155 Uiso 1 1 calc R . .
H15C H -0.0045 0.3734 0.3937 0.155 Uiso 1 1 calc R . .
C16 C 0.1185(4) 0.4681(4) 0.3383(2) 0.1178(19) Uani 1 1 d . . .
H16A H 0.1754 0.4960 0.3387 0.177 Uiso 1 1 calc R . .
H16B H 0.0803 0.5148 0.3538 0.177 Uiso 1 1 calc R . .
H16C H 0.0972 0.4517 0.2987 0.177 Uiso 1 1 calc R . .
C17 C 0.3003(2) 0.0959(2) 0.28787(14) 0.0537(8) Uani 1 1 d . . .
C18 C 0.2210(3) 0.0881(3) 0.25453(15) 0.0646(10) Uani 1 1 d . . .
C19 C 0.2124(4) 0.0191(4) 0.21020(18) 0.0887(14) Uani 1 1 d . . .
H19A H 0.1598 0.0133 0.1873 0.106 Uiso 1 1 calc R . .
C20 C 0.2784(5) -0.0399(4) 0.1994(2) 0.1012(18) Uani 1 1 d . . .
H20A H 0.2707 -0.0862 0.1696 0.121 Uiso 1 1 calc R . .
C21 C 0.3556(4) -0.0326(4) 0.2315(2) 0.0972(16) Uani 1 1 d . . .
H21A H 0.4004 -0.0745 0.2237 0.117 Uiso 1 1 calc R . .
C22 C 0.3693(3) 0.0371(3) 0.27644(17) 0.0709(11) Uani 1 1 d . . .
C23 C 0.1458(3) 0.1558(4) 0.2641(2) 0.0814(13) Uani 1 1 d . . .
H23A H 0.1577 0.1845 0.3033 0.098 Uiso 1 1 calc R . .
C24 C 0.0595(4) 0.1037(6) 0.2629(3) 0.137(2) Uani 1 1 d . . .
H24A H 0.0637 0.0516 0.2912 0.205 Uiso 1 1 calc R . .
H24B H 0.0444 0.0772 0.2244 0.205 Uiso 1 1 calc R . .
H24C H 0.0158 0.1494 0.2722 0.205 Uiso 1 1 calc R . .
C25 C 0.1404(4) 0.2401(5) 0.2203(3) 0.129(2) Uani 1 1 d . . .
H25A H 0.1954 0.2728 0.2219 0.193 Uiso 1 1 calc R . .
H25B H 0.0968 0.2856 0.2300 0.193 Uiso 1 1 calc R . .
H25C H 0.1256 0.2151 0.1814 0.193 Uiso 1 1 calc R . .
C26 C 0.4563(3) 0.0452(4) 0.3108(2) 0.1002(16) Uani 1 1 d . . .
H26A H 0.4532 0.0984 0.3393 0.120 Uiso 1 1 calc R . .
C27 C 0.4800(4) -0.0501(5) 0.3456(3) 0.138(2) Uani 1 1 d . . .
H27A H 0.4348 -0.0657 0.3700 0.207 Uiso 1 1 calc R . .
H27B H 0.5335 -0.0407 0.3698 0.207 Uiso 1 1 calc R . .
H27C H 0.4865 -0.1029 0.3186 0.207 Uiso 1 1 calc R . .
C28 C 0.5262(4) 0.0734(5) 0.2690(4) 0.152(3) Uani 1 1 d . . .
H28A H 0.5094 0.1329 0.2486 0.228 Uiso 1 1 calc R . .
H28B H 0.5314 0.0218 0.2410 0.228 Uiso 1 1 calc R . .
H28C H 0.5809 0.0830 0.2916 0.228 Uiso 1 1 calc R . .
C29 C 0.0865(4) -0.2772(4) 0.4622(3) 0.122(2) Uani 1 1 d . . .
H29A H 0.0893 -0.3100 0.4999 0.147 Uiso 1 1 calc R A .
H29B H 0.1327 -0.3023 0.4406 0.147 Uiso 1 1 calc R . .
C30 C 0.0044(4) -0.2944(5) 0.4300(4) 0.139(3) Uani 1 1 d . A .
H30A H -0.0208 -0.3549 0.4426 0.167 Uiso 1 1 calc R . .
H30B H 0.0104 -0.2986 0.3883 0.167 Uiso 1 1 calc R . .
C31 C -0.0492(4) -0.2112(5) 0.4426(3) 0.121(2) Uani 1 1 d . . .
H31A H -0.0854 -0.2268 0.4737 0.145 Uiso 1 1 calc R A .
H31B H -0.0861 -0.1918 0.4078 0.145 Uiso 1 1 calc R . .
C32 C 0.0122(4) -0.1335(4) 0.4610(3) 0.124(2) Uani 1 1 d . A .
H32A H 0.0113 -0.0833 0.4309 0.149 Uiso 1 1 calc R . .
H32B H -0.0032 -0.1036 0.4970 0.149 Uiso 1 1 calc R . .
C33 C 0.4235(18) -0.1695(18) 0.5429(8) 0.106(4) Uani 0.50 1 d PU . .
C34 C 0.4644(4) -0.2513(5) 0.5736(3) 0.134(2) Uani 1 1 d U A .
C35 C 0.4001(5) -0.3165(6) 0.5871(4) 0.158(2) Uani 1 1 d U . .
C36 C 0.3256(12) -0.3091(14) 0.5353(7) 0.127(4) Uani 0.50 1 d PU A .
C37 C 0.1984(6) -0.1513(4) 0.3375(3) 0.126(2) Uani 1 1 d . . .
H37A H 0.2230 -0.0948 0.3195 0.151 Uiso 1 1 calc R A .
H37B H 0.1405 -0.1348 0.3470 0.151 Uiso 1 1 calc R . .
C38 C 0.1959(7) -0.2367(6) 0.2974(3) 0.162(4) Uani 1 1 d . A .
H38A H 0.1884 -0.2165 0.2565 0.195 Uiso 1 1 calc R . .
H38B H 0.1501 -0.2820 0.3050 0.195 Uiso 1 1 calc R . .
C39 C 0.2843(8) -0.2809(6) 0.3131(4) 0.185(4) Uani 1 1 d . . .
H39A H 0.2833 -0.3511 0.3062 0.222 Uiso 1 1 calc R A .
H39B H 0.3270 -0.2514 0.2902 0.222 Uiso 1 1 calc R . .
C40 C 0.3040(6) -0.2594(6) 0.3759(4) 0.162(3) Uani 1 1 d . A .
H40A H 0.2916 -0.3159 0.3995 0.194 Uiso 1 1 calc R . .
H40B H 0.3646 -0.2423 0.3844 0.194 Uiso 1 1 calc R . .
C41 C 0.1172(16) -0.0878(18) 0.6084(12) 0.163(4) Uani 0.50 1 d PU . .
C42 C 0.1530(6) -0.0772(8) 0.6681(4) 0.189(3) Uani 1 1 d DU A .
C43 C 0.2205(6) -0.0005(8) 0.6683(4) 0.181(3) Uani 1 1 d DU . .
C44 C 0.2283(14) 0.0196(17) 0.6060(11) 0.147(4) Uani 0.50 1 d PU A .
C41' C 0.1464(16) -0.1256(18) 0.6098(12) 0.163(4) Uani 0.50 1 d P A .
C44' C 0.2581(14) -0.0161(16) 0.6134(11) 0.147(4) Uani 0.50 1 d P A .
C36' C 0.3140(13) -0.2831(14) 0.5621(7) 0.127(4) Uani 0.50 1 d P A .
C33' C 0.4266(17) -0.1882(18) 0.5226(8) 0.106(4) Uani 0.50 1 d P A .


_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 1.857(3) . ?
Ga1 N1 1.860(2) . ?
Ga1 Cl2 2.2081(10) . ?
Ga1 Cl1 2.2137(9) . ?
Na1 O2 2.32(2) . ?
Na1 O4 2.344(19) . ?
Na1 O1 2.355(3) . ?
Na1 O3 2.392(4) . ?
Na1 O2' 2.41(2) . ?
Na1 O4' 2.509(18) . ?
Na1 Cl1 2.9320(18) . ?
Na1 Cl2 2.9696(18) . ?
N1 C5 1.419(4) . ?
N1 C2 1.430(4) . ?
N2 C3 1.415(4) . ?
N2 C17 1.437(4) . ?
O1 C29 1.405(6) . ?
O1 C32 1.409(6) . ?
O4' O4 0.604(19) . ?
O4' C44 1.30(3) . ?
O4' C41 1.44(3) . ?
O4' C44' 1.45(3) . ?
O4' C41' 1.49(3) . ?
O4 C44' 1.31(3) . ?
O4 C44 1.46(3) . ?
O4 C41' 1.47(3) . ?
O4 C41 1.69(3) . ?
O2 O2' 0.55(3) . ?
O2 C36' 1.42(3) . ?
O2 C33 1.46(4) . ?
O2 C33' 1.50(4) . ?
O2 C36 1.55(3) . ?
O2' C36 1.39(3) . ?
O2' C33' 1.42(4) . ?
O2' C36' 1.53(3) . ?
O2' C33 1.57(3) . ?
O3 C37 1.397(7) . ?
O3 C40 1.419(8) . ?
C1 C2 1.489(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.336(5) . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.403(5) . ?
C5 C6 1.406(5) . ?
C6 C7 1.383(5) . ?
C6 C11 1.503(6) . ?
C7 C8 1.362(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.352(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.399(5) . ?
C9 H9A 0.9300 . ?
C10 C14 1.500(6) . ?
C11 C13 1.484(7) . ?
C11 C12 1.529(7) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.515(6) . ?
C14 C15 1.519(7) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.382(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.381(6) . ?
C18 C23 1.520(6) . ?
C19 C20 1.343(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.346(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.402(6) . ?
C21 H21A 0.9300 . ?
C22 C26 1.498(7) . ?
C23 C24 1.512(7) . ?
C23 C25 1.522(7) . ?
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 1.551(8) . ?
C26 C28 1.561(8) . ?
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 1.427(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.452(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.461(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C33' 0.54(4) . ?
C33 C34 1.43(2) . ?
C34 C35 1.393(9) . ?
C34 C33' 1.52(2) . ?
C35 C36' 1.47(2) . ?
C35 C36 1.58(2) . ?
C36 C36' 0.75(3) . ?
C37 C38 1.481(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.510(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.469(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C41' 0.68(4) . ?
C41 C42 1.43(3) . ?
C42 C43 1.481(9) . ?
C42 C41' 1.48(3) . ?
C43 C44' 1.45(2) . ?
C43 C44 1.47(3) . ?
C44 C44' 0.68(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 90.20(11) . . ?
N2 Ga1 Cl2 118.78(9) . . ?
N1 Ga1 Cl2 118.21(9) . . ?
N2 Ga1 Cl1 115.07(9) . . ?
N1 Ga1 Cl1 117.41(9) . . ?
Cl2 Ga1 Cl1 98.70(4) . . ?
O2 Na1 O4 73.3(5) . . ?
O2 Na1 O1 109.3(6) . . ?
O4 Na1 O1 86.3(4) . . ?
O2 Na1 O3 92.6(4) . . ?
O4 Na1 O3 159.3(4) . . ?
O1 Na1 O3 84.26(14) . . ?
O2 Na1 O2' 13.1(6) . . ?
O4 Na1 O2' 85.9(4) . . ?
O1 Na1 O2' 107.6(6) . . ?
O3 Na1 O2' 79.5(4) . . ?
O2 Na1 O4' 87.0(5) . . ?
O4 Na1 O4' 13.8(5) . . ?
O1 Na1 O4' 81.6(4) . . ?
O3 Na1 O4' 164.9(4) . . ?
O2' Na1 O4' 99.6(5) . . ?
O2 Na1 Cl1 90.6(6) . . ?
O4 Na1 Cl1 97.3(4) . . ?
O1 Na1 Cl1 159.89(11) . . ?
O3 Na1 Cl1 97.89(11) . . ?
O2' Na1 Cl1 92.4(6) . . ?
O4' Na1 Cl1 97.2(4) . . ?
O2 Na1 Cl2 159.0(6) . . ?
O4 Na1 Cl2 102.5(3) . . ?
O1 Na1 Cl2 90.61(10) . . ?
O3 Na1 Cl2 96.01(11) . . ?
O2' Na1 Cl2 160.5(6) . . ?
O4' Na1 Cl2 89.5(3) . . ?
Cl1 Na1 Cl2 69.29(4) . . ?
Ga1 Cl1 Na1 94.89(5) . . ?
Ga1 Cl2 Na1 93.98(5) . . ?
C5 N1 C2 118.8(2) . . ?
C5 N1 Ga1 128.8(2) . . ?
C2 N1 Ga1 107.46(19) . . ?
C3 N2 C17 122.1(3) . . ?
C3 N2 Ga1 107.92(19) . . ?
C17 N2 Ga1 128.7(2) . . ?
C29 O1 C32 107.7(4) . . ?
C29 O1 Na1 122.5(3) . . ?
C32 O1 Na1 128.8(3) . . ?
O4 O4' C44 92(4) . . ?
O4 O4' C41 103(4) . . ?
C44 O4' C41 111(2) . . ?
O4 O4' C44' 65(3) . . ?
C44 O4' C44' 28.0(15) . . ?
C41 O4' C44' 111(2) . . ?
O4 O4' C41' 76(3) . . ?
C44 O4' C41' 115(2) . . ?
C41 O4' C41' 26.9(15) . . ?
C44' O4' C41' 101.5(17) . . ?
O4 O4' Na1 67(3) . . ?
C44 O4' Na1 118.3(15) . . ?
C41 O4' Na1 129.7(15) . . ?
C44' O4' Na1 108.3(12) . . ?
C41' O4' Na1 115.0(13) . . ?
O4' O4 C44' 91(4) . . ?
O4' O4 C44 63(3) . . ?
C44' O4 C44 27.9(15) . . ?
O4' O4 C41' 80(3) . . ?
C44' O4 C41' 110(2) . . ?
C44 O4 C41' 107.4(18) . . ?
O4' O4 C41 56(3) . . ?
C44' O4 C41 104.8(18) . . ?
C44 O4 C41 92.0(15) . . ?
C41' O4 C41 23.8(14) . . ?
O4' O4 Na1 99(4) . . ?
C44' O4 Na1 124.4(16) . . ?
C44 O4 Na1 120.6(14) . . ?
C41' O4 Na1 125.7(15) . . ?
C41 O4 Na1 126.2(13) . . ?
O2' O2 C36' 91(5) . . ?
O2' O2 C33 91(5) . . ?
C36' O2 C33 110.7(18) . . ?
O2' O2 C33' 71(5) . . ?
C36' O2 C33' 111.6(18) . . ?
C33 O2 C33' 20.9(14) . . ?
O2' O2 C36 62(4) . . ?
C36' O2 C36 28.6(11) . . ?
C33 O2 C36 107.8(18) . . ?
C33' O2 C36 98.6(16) . . ?
O2' O2 Na1 93(4) . . ?
C36' O2 Na1 125.9(16) . . ?
C33 O2 Na1 123.0(15) . . ?
C33' O2 Na1 120.5(14) . . ?
C36 O2 Na1 124.2(14) . . ?
O2 O2' C36 97(5) . . ?
O2 O2' C33' 88(5) . . ?
C36 O2' C33' 111.3(19) . . ?
O2 O2' C36' 68(4) . . ?
C36 O2' C36' 29.0(12) . . ?
C33' O2' C36' 110.1(17) . . ?
O2 O2' C33 68(5) . . ?
C36 O2' C33 110.6(18) . . ?
C33' O2' C33 19.9(15) . . ?
C36' O2' C33 99.6(15) . . ?
O2 O2' Na1 74(4) . . ?
C36 O2' Na1 127.9(16) . . ?
C33' O2' Na1 119.3(15) . . ?
C36' O2' Na1 115.0(13) . . ?
C33 O2' Na1 112.7(13) . . ?
C37 O3 C40 110.6(5) . . ?
C37 O3 Na1 118.5(4) . . ?
C40 O3 Na1 130.9(4) . . ?
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 116.9(3) . . ?
C3 C2 C1 124.4(3) . . ?
N1 C2 C1 117.9(3) . . ?
C2 C3 N2 117.3(3) . . ?
C2 C3 C4 124.2(3) . . ?
N2 C3 C4 118.0(3) . . ?
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 119.7(3) . . ?
C10 C5 N1 121.1(3) . . ?
C6 C5 N1 119.1(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C11 118.7(4) . . ?
C5 C6 C11 122.2(3) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C9 C10 C5 118.0(4) . . ?
C9 C10 C14 119.0(4) . . ?
C5 C10 C14 123.0(3) . . ?
C13 C11 C6 111.8(5) . . ?
C13 C11 C12 110.4(5) . . ?
C6 C11 C12 110.8(4) . . ?
C13 C11 H11A 107.9 . . ?
C6 C11 H11A 107.9 . . ?
C12 C11 H11A 107.9 . . ?
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 112.1(4) . . ?
C10 C14 C15 112.0(4) . . ?
C16 C14 C15 112.1(4) . . ?
C10 C14 H14A 106.7 . . ?
C16 C14 H14A 106.7 . . ?
C15 C14 H14A 106.7 . . ?
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 120.9(3) . . ?
C22 C17 N2 119.5(3) . . ?
C18 C17 N2 119.6(3) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C23 119.9(4) . . ?
C17 C18 C23 121.8(3) . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C17 C22 C21 117.7(5) . . ?
C17 C22 C26 122.2(4) . . ?
C21 C22 C26 120.0(4) . . ?
C24 C23 C18 113.7(5) . . ?
C24 C23 C25 110.5(5) . . ?
C18 C23 C25 111.1(4) . . ?
C24 C23 H23A 107.1 . . ?
C18 C23 H23A 107.1 . . ?
C25 C23 H23A 107.1 . . ?
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 111.4(5) . . ?
C22 C26 C28 109.9(5) . . ?
C27 C26 C28 112.1(5) . . ?
C22 C26 H26A 107.7 . . ?
C27 C26 H26A 107.7 . . ?
C28 C26 H26A 107.7 . . ?
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 107.5(5) . . ?
O1 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O1 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 C31 105.7(5) . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 C32 104.7(5) . . ?
C30 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
O1 C32 C31 108.2(4) . . ?
O1 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O1 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C33' C33 C34 89(5) . . ?
C33' C33 O2 84(6) . . ?
C34 C33 O2 105.8(18) . . ?
C33' C33 O2' 64(5) . . ?
C34 C33 O2' 102.1(17) . . ?
O2 C33 O2' 20.3(11) . . ?
C35 C34 C33 108.3(12) . . ?
C35 C34 C33' 107.5(12) . . ?
C33 C34 C33' 20.7(14) . . ?
C34 C35 C36' 110.9(9) . . ?
C34 C35 C36 106.3(8) . . ?
C36' C35 C36 28.0(11) . . ?
C36' C36 O2' 86(3) . . ?
C36' C36 O2 66(3) . . ?
O2' C36 O2 20.4(11) . . ?
C36' C36 C35 68(3) . . ?
O2' C36 C35 102.7(15) . . ?
O2 C36 C35 93.3(13) . . ?
O3 C37 C38 106.0(6) . . ?
O3 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O3 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 101.4(7) . . ?
C37 C38 H38A 111.5 . . ?
C39 C38 H38A 111.5 . . ?
C37 C38 H38B 111.5 . . ?
C39 C38 H38B 111.5 . . ?
H38A C38 H38B 109.3 . . ?
C40 C39 C38 104.7(7) . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O3 C40 C39 105.9(7) . . ?
O3 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O3 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C41' C41 C42 81(4) . . ?
C41' C41 O4' 81(4) . . ?
C42 C41 O4' 103.7(18) . . ?
C41' C41 O4 60(4) . . ?
C42 C41 O4 96.6(16) . . ?
O4' C41 O4 20.4(9) . . ?
C41 C42 C43 106.5(12) . . ?
C41 C42 C41' 27.1(15) . . ?
C43 C42 C41' 107.8(12) . . ?
C44' C43 C44 27.0(14) . . ?
C44' C43 C42 103.6(11) . . ?
C44 C43 C42 104.6(11) . . ?
C44' C44 O4' 88(4) . . ?
C44' C44 O4 64(3) . . ?
O4' C44 O4 24.5(9) . . ?
C44' C44 C43 75(4) . . ?
O4' C44 C43 108.0(18) . . ?
O4 C44 C43 103.7(17) . . ?
C41 C41' O4 96(4) . . ?
C41 C41' C42 72(4) . . ?
O4 C41' C42 104.3(18) . . ?
C41 C41' O4' 72(4) . . ?
O4 C41' O4' 23.5(8) . . ?
C42 C41' O4' 98.9(17) . . ?
C44 C44' O4 88(4) . . ?
C44 C44' C43 78(4) . . ?
O4 C44' C43 112.6(18) . . ?
C44 C44' O4' 64(3) . . ?
O4 C44' O4' 24.5(9) . . ?
C43 C44' O4' 101.2(16) . . ?
C36 C36' O2 85(3) . . ?
C36 C36' C35 84(3) . . ?
O2 C36' C35 103.5(15) . . ?
C36 C36' O2' 65(2) . . ?
O2 C36' O2' 20.8(11) . . ?
C35 C36' O2' 100.9(14) . . ?
C33 C33' O2' 96(6) . . ?
C33 C33' O2 75(6) . . ?
O2' C33' O2 21.3(11) . . ?
C33 C33' C34 70(5) . . ?
O2' C33' C34 105.4(18) . . ?
O2 C33' C34 99.5(16) . . ?

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 Ga1 Cl1 Na1 -112.34(10) . . . . ?
N1 Ga1 Cl1 Na1 143.36(9) . . . . ?
Cl2 Ga1 Cl1 Na1 15.19(5) . . . . ?
O2 Na1 Cl1 Ga1 174.3(4) . . . . ?
O4 Na1 Cl1 Ga1 -112.5(3) . . . . ?
O1 Na1 Cl1 Ga1 -13.3(3) . . . . ?
O3 Na1 Cl1 Ga1 81.59(12) . . . . ?
O2' Na1 Cl1 Ga1 161.4(3) . . . . ?
O4' Na1 Cl1 Ga1 -98.6(3) . . . . ?
Cl2 Na1 Cl1 Ga1 -11.88(4) . . . . ?
N2 Ga1 Cl2 Na1 109.99(10) . . . . ?
N1 Ga1 Cl2 Na1 -142.60(10) . . . . ?
Cl1 Ga1 Cl2 Na1 -14.97(5) . . . . ?
O2 Na1 Cl2 Ga1 29.3(11) . . . . ?
O4 Na1 Cl2 Ga1 105.1(4) . . . . ?
O1 Na1 Cl2 Ga1 -168.58(10) . . . . ?
O3 Na1 Cl2 Ga1 -84.29(11) . . . . ?
O2' Na1 Cl2 Ga1 -8.8(11) . . . . ?
O4' Na1 Cl2 Ga1 109.8(4) . . . . ?
Cl1 Na1 Cl2 Ga1 11.90(4) . . . . ?
N2 Ga1 N1 C5 150.5(3) . . . . ?
Cl2 Ga1 N1 C5 27.3(3) . . . . ?
Cl1 Ga1 N1 C5 -90.9(3) . . . . ?
N2 Ga1 N1 C2 -3.8(2) . . . . ?
Cl2 Ga1 N1 C2 -127.00(19) . . . . ?
Cl1 Ga1 N1 C2 114.86(19) . . . . ?
N1 Ga1 N2 C3 3.8(2) . . . . ?
Cl2 Ga1 N2 C3 126.58(19) . . . . ?
Cl1 Ga1 N2 C3 -116.84(19) . . . . ?
N1 Ga1 N2 C17 -163.6(3) . . . . ?
Cl2 Ga1 N2 C17 -40.8(3) . . . . ?
Cl1 Ga1 N2 C17 75.8(3) . . . . ?
O2 Na1 O1 C29 -37.5(6) . . . . ?
O4 Na1 O1 C29 -108.4(5) . . . . ?
O3 Na1 O1 C29 53.2(5) . . . . ?
O2' Na1 O1 C29 -23.9(6) . . . . ?
O4' Na1 O1 C29 -121.4(5) . . . . ?
Cl1 Na1 O1 C29 150.5(4) . . . . ?
Cl2 Na1 O1 C29 149.2(5) . . . . ?
O2 Na1 O1 C32 155.4(6) . . . . ?
O4 Na1 O1 C32 84.6(6) . . . . ?
O3 Na1 O1 C32 -113.8(5) . . . . ?
O2' Na1 O1 C32 169.1(6) . . . . ?
O4' Na1 O1 C32 71.6(6) . . . . ?
Cl1 Na1 O1 C32 -16.5(7) . . . . ?
Cl2 Na1 O1 C32 -17.8(5) . . . . ?
O2 Na1 O4' O4 -1(3) . . . . ?
O1 Na1 O4' O4 109(3) . . . . ?
O3 Na1 O4' O4 88(4) . . . . ?
O2' Na1 O4' O4 2(3) . . . . ?
Cl1 Na1 O4' O4 -91(3) . . . . ?
Cl2 Na1 O4' O4 -160(3) . . . . ?
O2 Na1 O4' C44 78.7(15) . . . . ?
O4 Na1 O4' C44 80(3) . . . . ?
O1 Na1 O4' C44 -171.3(14) . . . . ?
O3 Na1 O4' C44 167.6(13) . . . . ?
O2' Na1 O4' C44 82.1(15) . . . . ?
Cl1 Na1 O4' C44 -11.6(14) . . . . ?
Cl2 Na1 O4' C44 -80.6(14) . . . . ?
O2 Na1 O4' C41 -89.5(17) . . . . ?
O4 Na1 O4' C41 -88(4) . . . . ?
O1 Na1 O4' C41 20.5(16) . . . . ?
O3 Na1 O4' C41 -1(2) . . . . ?
O2' Na1 O4' C41 -86.0(17) . . . . ?
Cl1 Na1 O4' C41 -179.7(16) . . . . ?
Cl2 Na1 O4' C41 111.2(16) . . . . ?
O2 Na1 O4' C44' 50.1(13) . . . . ?
O4 Na1 O4' C44' 51(3) . . . . ?
O1 Na1 O4' C44' 160.2(12) . . . . ?
O3 Na1 O4' C44' 139.1(14) . . . . ?
O2' Na1 O4' C44' 53.6(14) . . . . ?
Cl1 Na1 O4' C44' -40.1(12) . . . . ?
Cl2 Na1 O4' C44' -109.1(12) . . . . ?
O2 Na1 O4' C41' -62.6(14) . . . . ?
O4 Na1 O4' C41' -62(3) . . . . ?
O1 Na1 O4' C41' 47.5(13) . . . . ?
O3 Na1 O4' C41' 26(2) . . . . ?
O2' Na1 O4' C41' -59.1(15) . . . . ?
Cl1 Na1 O4' C41' -152.8(13) . . . . ?
Cl2 Na1 O4' C41' 138.2(13) . . . . ?
C44 O4' O4 C44' 5(3) . . . . ?
C41 O4' O4 C44' -107(2) . . . . ?
C41' O4' O4 C44' -110.1(18) . . . . ?
Na1 O4' O4 C44' 125.0(19) . . . . ?
C41 O4' O4 C44 -112(3) . . . . ?
C44' O4' O4 C44 -5(3) . . . . ?
C41' O4' O4 C44 -115.2(18) . . . . ?
Na1 O4' O4 C44 119.9(15) . . . . ?
C44 O4' O4 C41' 115.2(18) . . . . ?
C41 O4' O4 C41' 3(3) . . . . ?
C44' O4' O4 C41' 110.1(18) . . . . ?
Na1 O4' O4 C41' -124.9(15) . . . . ?
C44 O4' O4 C41 112(3) . . . . ?
C44' O4' O4 C41 107(2) . . . . ?
C41' O4' O4 C41 -3(3) . . . . ?
Na1 O4' O4 C41 -127.8(17) . . . . ?
C44 O4' O4 Na1 -119.9(15) . . . . ?
C41 O4' O4 Na1 127.8(17) . . . . ?
C44' O4' O4 Na1 -125.0(19) . . . . ?
C41' O4' O4 Na1 124.9(15) . . . . ?
O2 Na1 O4 O4' 179(4) . . . . ?
O1 Na1 O4 O4' -70(3) . . . . ?
O3 Na1 O4 O4' -132(3) . . . . ?
O2' Na1 O4 O4' -178(3) . . . . ?
Cl1 Na1 O4 O4' 91(3) . . . . ?
Cl2 Na1 O4 O4' 20(3) . . . . ?
O2 Na1 O4 C44' 81.7(15) . . . . ?
O1 Na1 O4 C44' -166.8(14) . . . . ?
O3 Na1 O4 C44' 130.3(15) . . . . ?
O2' Na1 O4 C44' 85.2(15) . . . . ?
O4' Na1 O4 C44' -97(4) . . . . ?
Cl1 Na1 O4 C44' -6.7(14) . . . . ?
Cl2 Na1 O4 C44' -77.0(14) . . . . ?
O2 Na1 O4 C44 114.7(15) . . . . ?
O1 Na1 O4 C44 -133.9(13) . . . . ?
O3 Na1 O4 C44 163.2(11) . . . . ?
O2' Na1 O4 C44 118.2(14) . . . . ?
O4' Na1 O4 C44 -64(3) . . . . ?
Cl1 Na1 O4 C44 26.2(13) . . . . ?
Cl2 Na1 O4 C44 -44.1(13) . . . . ?
O2 Na1 O4 C41' -96.8(15) . . . . ?
O1 Na1 O4 C41' 14.6(14) . . . . ?
O3 Na1 O4 C41' -48.3(19) . . . . ?
O2' Na1 O4 C41' -93.3(15) . . . . ?
O4' Na1 O4 C41' 84(4) . . . . ?
Cl1 Na1 O4 C41' 174.7(14) . . . . ?
Cl2 Na1 O4 C41' 104.4(14) . . . . ?
O2 Na1 O4 C41 -126.4(15) . . . . ?
O1 Na1 O4 C41 -14.9(13) . . . . ?
O3 Na1 O4 C41 -77.8(15) . . . . ?
O2' Na1 O4 C41 -122.9(14) . . . . ?
O4' Na1 O4 C41 55(3) . . . . ?
Cl1 Na1 O4 C41 145.2(13) . . . . ?
Cl2 Na1 O4 C41 74.9(13) . . . . ?
O4 Na1 O2 O2' 164(5) . . . . ?
O1 Na1 O2 O2' 85(5) . . . . ?
O3 Na1 O2 O2' 0(5) . . . . ?
O4' Na1 O2 O2' 165(5) . . . . ?
Cl1 Na1 O2 O2' -98(5) . . . . ?
Cl2 Na1 O2 O2' -114(4) . . . . ?
O4 Na1 O2 C36' 71.0(14) . . . . ?
O1 Na1 O2 C36' -8.9(14) . . . . ?
O3 Na1 O2 C36' -93.7(13) . . . . ?
O2' Na1 O2 C36' -93(5) . . . . ?
O4' Na1 O2 C36' 71.2(14) . . . . ?
Cl1 Na1 O2 C36' 168.4(13) . . . . ?
Cl2 Na1 O2 C36' 152.1(12) . . . . ?
O4 Na1 O2 C33 -101.9(14) . . . . ?
O1 Na1 O2 C33 178.3(12) . . . . ?
O3 Na1 O2 C33 93.4(13) . . . . ?
O2' Na1 O2 C33 94(5) . . . . ?
O4' Na1 O2 C33 -101.7(14) . . . . ?
Cl1 Na1 O2 C33 -4.5(13) . . . . ?
Cl2 Na1 O2 C33 -21(2) . . . . ?
O4 Na1 O2 C33' -126.4(15) . . . . ?
O1 Na1 O2 C33' 153.8(13) . . . . ?
O3 Na1 O2 C33' 69.0(13) . . . . ?
O2' Na1 O2 C33' 69(5) . . . . ?
O4' Na1 O2 C33' -126.1(14) . . . . ?
Cl1 Na1 O2 C33' -28.9(13) . . . . ?
Cl2 Na1 O2 C33' -45.2(19) . . . . ?
O4 Na1 O2 C36 106.0(15) . . . . ?
O1 Na1 O2 C36 26.2(14) . . . . ?
O3 Na1 O2 C36 -58.6(13) . . . . ?
O2' Na1 O2 C36 -58(4) . . . . ?
O4' Na1 O2 C36 106.3(14) . . . . ?
Cl1 Na1 O2 C36 -156.5(13) . . . . ?
Cl2 Na1 O2 C36 -172.8(8) . . . . ?
C36' O2 O2' C36 -1(3) . . . . ?
C33 O2 O2' C36 109(2) . . . . ?
C33' O2 O2' C36 111(2) . . . . ?
Na1 O2 O2' C36 -127.5(14) . . . . ?
C36' O2 O2' C33' -112.6(16) . . . . ?
C33 O2 O2' C33' -2(2) . . . . ?
C36 O2 O2' C33' -111(2) . . . . ?
Na1 O2 O2' C33' 121.3(12) . . . . ?
C33 O2 O2' C36' 111(2) . . . . ?
C33' O2 O2' C36' 112.6(16) . . . . ?
C36 O2 O2' C36' 1(3) . . . . ?
Na1 O2 O2' C36' -126.1(19) . . . . ?
C36' O2 O2' C33 -111(2) . . . . ?
C33' O2 O2' C33 2(2) . . . . ?
C36 O2 O2' C33 -109(2) . . . . ?
Na1 O2 O2' C33 123.2(18) . . . . ?
C36' O2 O2' Na1 126.1(19) . . . . ?
C33 O2 O2' Na1 -123.2(18) . . . . ?
C33' O2 O2' Na1 -121.3(12) . . . . ?
C36 O2 O2' Na1 127.5(14) . . . . ?
O4 Na1 O2' O2 -15(5) . . . . ?
O1 Na1 O2' O2 -100(5) . . . . ?
O3 Na1 O2' O2 180(5) . . . . ?
O4' Na1 O2' O2 -16(5) . . . . ?
Cl1 Na1 O2' O2 82(5) . . . . ?
Cl2 Na1 O2' O2 101(5) . . . . ?
O2 Na1 O2' C36 87(5) . . . . ?
O4 Na1 O2' C36 71.6(14) . . . . ?
O1 Na1 O2' C36 -13.2(15) . . . . ?
O3 Na1 O2' C36 -93.7(14) . . . . ?
O4' Na1 O2' C36 71.0(15) . . . . ?
Cl1 Na1 O2' C36 168.7(14) . . . . ?
Cl2 Na1 O2' C36 -172.0(10) . . . . ?
O2 Na1 O2' C33' -78(5) . . . . ?
O4 Na1 O2' C33' -93.2(13) . . . . ?
O1 Na1 O2' C33' -178.0(12) . . . . ?
O3 Na1 O2' C33' 101.5(13) . . . . ?
O4' Na1 O2' C33' -93.8(13) . . . . ?
Cl1 Na1 O2' C33' 3.9(12) . . . . ?
Cl2 Na1 O2' C33' 23(2) . . . . ?
O2 Na1 O2' C36' 56(4) . . . . ?
O4 Na1 O2' C36' 40.8(13) . . . . ?
O1 Na1 O2' C36' -43.9(13) . . . . ?
O3 Na1 O2' C36' -124.4(13) . . . . ?
O4' Na1 O2' C36' 40.3(14) . . . . ?
Cl1 Na1 O2' C36' 138.0(12) . . . . ?
Cl2 Na1 O2' C36' 157.3(10) . . . . ?
O2 Na1 O2' C33 -57(4) . . . . ?
O4 Na1 O2' C33 -72.4(13) . . . . ?
O1 Na1 O2' C33 -157.2(11) . . . . ?
O3 Na1 O2' C33 122.4(13) . . . . ?
O4' Na1 O2' C33 -72.9(13) . . . . ?
Cl1 Na1 O2' C33 24.8(12) . . . . ?
Cl2 Na1 O2' C33 44.1(18) . . . . ?
O2 Na1 O3 C37 176.8(7) . . . . ?
O4 Na1 O3 C37 130.8(11) . . . . ?
O1 Na1 O3 C37 67.6(4) . . . . ?
O2' Na1 O3 C37 176.7(7) . . . . ?
O4' Na1 O3 C37 88.5(12) . . . . ?
Cl1 Na1 O3 C37 -92.3(4) . . . . ?
Cl2 Na1 O3 C37 -22.4(4) . . . . ?
O2 Na1 O3 C40 0.8(8) . . . . ?
O4 Na1 O3 C40 -45.2(13) . . . . ?
O1 Na1 O3 C40 -108.4(6) . . . . ?
O2' Na1 O3 C40 0.7(8) . . . . ?
O4' Na1 O3 C40 -87.4(14) . . . . ?
Cl1 Na1 O3 C40 91.8(6) . . . . ?
Cl2 Na1 O3 C40 161.6(6) . . . . ?
C5 N1 C2 C3 -154.3(3) . . . . ?
Ga1 N1 C2 C3 3.0(4) . . . . ?
C5 N1 C2 C1 34.9(4) . . . . ?
Ga1 N1 C2 C1 -167.8(3) . . . . ?
N1 C2 C3 N2 0.1(4) . . . . ?
C1 C2 C3 N2 170.2(3) . . . . ?
N1 C2 C3 C4 -172.4(3) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C17 N2 C3 C2 165.3(3) . . . . ?
Ga1 N2 C3 C2 -3.0(4) . . . . ?
C17 N2 C3 C4 -21.8(5) . . . . ?
Ga1 N2 C3 C4 169.8(3) . . . . ?
C2 N1 C5 C10 61.2(4) . . . . ?
Ga1 N1 C5 C10 -90.6(4) . . . . ?
C2 N1 C5 C6 -118.2(3) . . . . ?
Ga1 N1 C5 C6 90.0(4) . . . . ?
C10 C5 C6 C7 -1.0(5) . . . . ?
N1 C5 C6 C7 178.4(3) . . . . ?
C10 C5 C6 C11 179.4(4) . . . . ?
N1 C5 C6 C11 -1.1(5) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
C11 C6 C7 C8 178.5(4) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C9 C10 C5 -1.9(7) . . . . ?
C8 C9 C10 C14 176.8(4) . . . . ?
C6 C5 C10 C9 2.4(5) . . . . ?
N1 C5 C10 C9 -177.0(3) . . . . ?
C6 C5 C10 C14 -176.1(4) . . . . ?
N1 C5 C10 C14 4.4(6) . . . . ?
C7 C6 C11 C13 60.1(6) . . . . ?
C5 C6 C11 C13 -120.3(5) . . . . ?
C7 C6 C11 C12 -63.5(6) . . . . ?
C5 C6 C11 C12 116.1(5) . . . . ?
C9 C10 C14 C16 64.3(6) . . . . ?
C5 C10 C14 C16 -117.1(4) . . . . ?
C9 C10 C14 C15 -62.8(5) . . . . ?
C5 C10 C14 C15 115.8(4) . . . . ?
C3 N2 C17 C22 95.9(4) . . . . ?
Ga1 N2 C17 C22 -98.4(4) . . . . ?
C3 N2 C17 C18 -85.2(4) . . . . ?
Ga1 N2 C17 C18 80.6(4) . . . . ?
C22 C17 C18 C19 1.0(5) . . . . ?
N2 C17 C18 C19 -177.9(3) . . . . ?
C22 C17 C18 C23 -176.5(4) . . . . ?
N2 C17 C18 C23 4.5(5) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C23 C18 C19 C20 178.0(4) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C18 C17 C22 C21 -2.2(6) . . . . ?
N2 C17 C22 C21 176.7(4) . . . . ?
C18 C17 C22 C26 178.7(4) . . . . ?
N2 C17 C22 C26 -2.4(6) . . . . ?
C20 C21 C22 C17 2.0(7) . . . . ?
C20 C21 C22 C26 -178.8(5) . . . . ?
C19 C18 C23 C24 45.4(6) . . . . ?
C17 C18 C23 C24 -137.1(5) . . . . ?
C19 C18 C23 C25 -79.9(5) . . . . ?
C17 C18 C23 C25 97.6(5) . . . . ?
C17 C22 C26 C27 115.9(5) . . . . ?
C21 C22 C26 C27 -63.2(6) . . . . ?
C17 C22 C26 C28 -119.1(5) . . . . ?
C21 C22 C26 C28 61.8(6) . . . . ?
C32 O1 C29 C30 18.7(8) . . . . ?
Na1 O1 C29 C30 -150.6(5) . . . . ?
O1 C29 C30 C31 -25.7(8) . . . . ?
C29 C30 C31 C32 22.3(9) . . . . ?
C29 O1 C32 C31 -4.3(8) . . . . ?
Na1 O1 C32 C31 164.2(4) . . . . ?
C30 C31 C32 O1 -11.3(8) . . . . ?
O2' O2 C33 C33' 5(6) . . . . ?
C36' O2 C33 C33' 97(5) . . . . ?
C36 O2 C33 C33' 66(5) . . . . ?
Na1 O2 C33 C33' -90(5) . . . . ?
O2' O2 C33 C34 -82(4) . . . . ?
C36' O2 C33 C34 9.4(19) . . . . ?
C33' O2 C33 C34 -87(5) . . . . ?
C36 O2 C33 C34 -20.8(17) . . . . ?
Na1 O2 C33 C34 -176.7(9) . . . . ?
C36' O2 C33 O2' 92(5) . . . . ?
C33' O2 C33 O2' -5(6) . . . . ?
C36 O2 C33 O2' 62(4) . . . . ?
Na1 O2 C33 O2' -94(4) . . . . ?
O2 O2' C33 C33' -175(7) . . . . ?
C36 O2' C33 C33' 96(5) . . . . ?
C36' O2' C33 C33' 124(5) . . . . ?
Na1 O2' C33 C33' -114(5) . . . . ?
O2 O2' C33 C34 103(5) . . . . ?
C36 O2' C33 C34 13.2(19) . . . . ?
C33' O2' C33 C34 -83(5) . . . . ?
C36' O2' C33 C34 41.1(17) . . . . ?
Na1 O2' C33 C34 163.5(10) . . . . ?
C36 O2' C33 O2 -90(4) . . . . ?
C33' O2' C33 O2 175(7) . . . . ?
C36' O2' C33 O2 -62(4) . . . . ?
Na1 O2' C33 O2 61(4) . . . . ?
C33' C33 C34 C35 -91(6) . . . . ?
O2 C33 C34 C35 -8.0(16) . . . . ?
O2' C33 C34 C35 -28.6(16) . . . . ?
O2 C33 C34 C33' 83(6) . . . . ?
O2' C33 C34 C33' 63(5) . . . . ?
C33 C34 C35 C36' 4.0(15) . . . . ?
C33' C34 C35 C36' -17.8(15) . . . . ?
C33 C34 C35 C36 33.1(14) . . . . ?
C33' C34 C35 C36 11.4(14) . . . . ?
O2 O2' C36 C36' 3(6) . . . . ?
C33' O2' C36 C36' 93(3) . . . . ?
C33 O2' C36 C36' 72(3) . . . . ?
Na1 O2' C36 C36' -73(3) . . . . ?
C33' O2' C36 O2 91(5) . . . . ?
C36' O2' C36 O2 -3(6) . . . . ?
C33 O2' C36 O2 69(5) . . . . ?
Na1 O2' C36 O2 -75(5) . . . . ?
O2 O2' C36 C35 -64(5) . . . . ?
C33' O2' C36 C35 26.6(18) . . . . ?
C36' O2' C36 C35 -67(3) . . . . ?
C33 O2' C36 C35 5.3(18) . . . . ?
Na1 O2' C36 C35 -139.2(11) . . . . ?
O2' O2 C36 C36' -177(6) . . . . ?
C33 O2 C36 C36' 101(3) . . . . ?
C33' O2 C36 C36' 120(3) . . . . ?
Na1 O2 C36 C36' -104(3) . . . . ?
C36' O2 C36 O2' 177(6) . . . . ?
C33 O2 C36 O2' -82(5) . . . . ?
C33' O2 C36 O2' -63(5) . . . . ?
Na1 O2 C36 O2' 73(5) . . . . ?
O2' O2 C36 C35 119(5) . . . . ?
C36' O2 C36 C35 -64(3) . . . . ?
C33 O2 C36 C35 36.4(15) . . . . ?
C33' O2 C36 C35 55.7(13) . . . . ?
Na1 O2 C36 C35 -168.0(10) . . . . ?
C34 C35 C36 C36' -104(3) . . . . ?
C34 C35 C36 O2' -23.1(15) . . . . ?
C36' C35 C36 O2' 81(3) . . . . ?
C34 C35 C36 O2 -41.4(13) . . . . ?
C36' C35 C36 O2 63(3) . . . . ?
C40 O3 C37 C38 20.4(8) . . . . ?
Na1 O3 C37 C38 -156.4(5) . . . . ?
O3 C37 C38 C39 -32.0(8) . . . . ?
C37 C38 C39 C40 32.1(9) . . . . ?
C37 O3 C40 C39 0.8(9) . . . . ?
Na1 O3 C40 C39 177.0(5) . . . . ?
C38 C39 C40 O3 -21.0(10) . . . . ?
O4 O4' C41 C41' -6(6) . . . . ?
C44 O4' C41 C41' -104(4) . . . . ?
C44' O4' C41 C41' -74(5) . . . . ?
Na1 O4' C41 C41' 65(5) . . . . ?
O4 O4' C41 C42 72(4) . . . . ?
C44 O4' C41 C42 -26(2) . . . . ?
C44' O4' C41 C42 4(2) . . . . ?
C41' O4' C41 C42 78(4) . . . . ?
Na1 O4' C41 C42 142.9(12) . . . . ?
C44 O4' C41 O4 -97(4) . . . . ?
C44' O4' C41 O4 -67(4) . . . . ?
C41' O4' C41 O4 6(6) . . . . ?
Na1 O4' C41 O4 71(3) . . . . ?
O4' O4 C41 C41' 173(7) . . . . ?
C44' O4 C41 C41' -106(5) . . . . ?
C44 O4 C41 C41' -131(5) . . . . ?
Na1 O4 C41 C41' 98(5) . . . . ?
O4' O4 C41 C42 -112(4) . . . . ?
C44' O4 C41 C42 -30.8(19) . . . . ?
C44 O4 C41 C42 -56.0(17) . . . . ?
C41' O4 C41 C42 75(4) . . . . ?
Na1 O4 C41 C42 172.9(10) . . . . ?
C44' O4 C41 O4' 81(4) . . . . ?
C44 O4 C41 O4' 56(4) . . . . ?
C41' O4 C41 O4' -173(7) . . . . ?
Na1 O4 C41 O4' -75(4) . . . . ?
C41' C41 C42 C43 97(4) . . . . ?
O4' C41 C42 C43 19.1(18) . . . . ?
O4 C41 C42 C43 38.6(15) . . . . ?
O4' C41 C42 C41' -78(4) . . . . ?
O4 C41 C42 C41' -58(3) . . . . ?
C41 C42 C43 C44' -35.6(17) . . . . ?
C41' C42 C43 C44' -7.2(17) . . . . ?
C41 C42 C43 C44 -7.7(17) . . . . ?
C41' C42 C43 C44 20.6(18) . . . . ?
O4 O4' C44 C44' -10(5) . . . . ?
C41 O4' C44 C44' 95(4) . . . . ?
C41' O4' C44 C44' 66(4) . . . . ?
Na1 O4' C44 C44' -75(4) . . . . ?
C41 O4' C44 O4 105(4) . . . . ?
C44' O4' C44 O4 10(5) . . . . ?
C41' O4' C44 O4 76(4) . . . . ?
Na1 O4' C44 O4 -65(3) . . . . ?
O4 O4' C44 C43 -84(4) . . . . ?
C41 O4' C44 C43 21(2) . . . . ?
C44' O4' C44 C43 -74(4) . . . . ?
C41' O4' C44 C43 -8(2) . . . . ?
Na1 O4' C44 C43 -148.9(11) . . . . ?
O4' O4 C44 C44' 169(6) . . . . ?
C41' O4 C44 C44' 100(4) . . . . ?
C41 O4 C44 C44' 119(4) . . . . ?
Na1 O4 C44 C44' -106(4) . . . . ?
C44' O4 C44 O4' -169(6) . . . . ?
C41' O4 C44 O4' -69(4) . . . . ?
C41 O4 C44 O4' -51(3) . . . . ?
Na1 O4 C44 O4' 84(4) . . . . ?
O4' O4 C44 C43 103(4) . . . . ?
C44' O4 C44 C43 -66(4) . . . . ?
C41' O4 C44 C43 34.3(19) . . . . ?
C41 O4 C44 C43 52.9(16) . . . . ?
Na1 O4 C44 C43 -172.1(9) . . . . ?
C42 C43 C44 C44' -91(4) . . . . ?
C44' C43 C44 O4' 83(4) . . . . ?
C42 C43 C44 O4' -8.1(18) . . . . ?
C44' C43 C44 O4 58(3) . . . . ?
C42 C43 C44 O4 -33.2(16) . . . . ?
C42 C41 C41' O4 -103.2(18) . . . . ?
O4' C41 C41' O4 3(2) . . . . ?
O4' C41 C41' C42 105.7(12) . . . . ?
O4 C41 C41' C42 103.2(18) . . . . ?
C42 C41 C41' O4' -105.7(12) . . . . ?
O4 C41 C41' O4' -3(2) . . . . ?
O4' O4 C41' C41 -6(6) . . . . ?
C44' O4 C41' C41 81(5) . . . . ?
C44 O4 C41' C41 52(5) . . . . ?
Na1 O4 C41' C41 -100(4) . . . . ?
O4' O4 C41' C42 -79(4) . . . . ?
C44' O4 C41' C42 8(2) . . . . ?
C44 O4 C41' C42 -21(2) . . . . ?
C41 O4 C41' C42 -73(4) . . . . ?
Na1 O4 C41' C42 -173.1(9) . . . . ?
C44' O4 C41' O4' 87(4) . . . . ?
C44 O4 C41' O4' 58(3) . . . . ?
C41 O4 C41' O4' 6(6) . . . . ?
Na1 O4 C41' O4' -94(4) . . . . ?
C43 C42 C41' C41 -92(4) . . . . ?
C41 C42 C41' O4 92(4) . . . . ?
C43 C42 C41' O4 0.1(19) . . . . ?
C41 C42 C41' O4' 68(4) . . . . ?
C43 C42 C41' O4' -23.3(18) . . . . ?
O4 O4' C41' C41 174(6) . . . . ?
C44 O4' C41' C41 88(4) . . . . ?
C44' O4' C41' C41 114(4) . . . . ?
Na1 O4' C41' C41 -130(4) . . . . ?
C44 O4' C41' O4 -86(4) . . . . ?
C41 O4' C41' O4 -174(6) . . . . ?
C44' O4' C41' O4 -60(3) . . . . ?
Na1 O4' C41' O4 57(3) . . . . ?
O4 O4' C41' C42 106(4) . . . . ?
C44 O4' C41' C42 20(2) . . . . ?
C41 O4' C41' C42 -68(4) . . . . ?
C44' O4' C41' C42 45.6(18) . . . . ?
Na1 O4' C41' C42 162.2(10) . . . . ?
O4' C44 C44' O4 5(2) . . . . ?
C43 C44 C44' O4 113.6(14) . . . . ?
O4' C44 C44' C43 -109.1(14) . . . . ?
O4 C44 C44' C43 -113.6(14) . . . . ?
O4 C44 C44' O4' -5(2) . . . . ?
C43 C44 C44' O4' 109.1(14) . . . . ?
O4' O4 C44' C44 -10(5) . . . . ?
C41' O4 C44' C44 -90(4) . . . . ?
C41 O4 C44' C44 -65(4) . . . . ?
Na1 O4 C44' C44 92(4) . . . . ?
O4' O4 C44' C43 66(4) . . . . ?
C44 O4 C44' C43 76(4) . . . . ?
C41' O4 C44' C43 -14(2) . . . . ?
C41 O4 C44' C43 11(2) . . . . ?
Na1 O4 C44' C43 167.5(10) . . . . ?
C44 O4 C44' O4' 10(5) . . . . ?
C41' O4 C44' O4' -80(4) . . . . ?
C41 O4 C44' O4' -55(3) . . . . ?
Na1 O4 C44' O4' 101(4) . . . . ?
C42 C43 C44' C44 96(4) . . . . ?
C44 C43 C44' O4 -82(4) . . . . ?
C42 C43 C44' O4 13.1(19) . . . . ?
C44 C43 C44' O4' -60(3) . . . . ?
C42 C43 C44' O4' 35.9(16) . . . . ?
O4 O4' C44' C44 169(6) . . . . ?
C41 O4' C44' C44 -96(4) . . . . ?
C41' O4' C44' C44 -122(4) . . . . ?
Na1 O4' C44' C44 116(4) . . . . ?
C44 O4' C44' O4 -169(6) . . . . ?
C41 O4' C44' O4 95(4) . . . . ?
C41' O4' C44' O4 69(3) . . . . ?
Na1 O4' C44' O4 -53(3) . . . . ?
O4 O4' C44' C43 -121(4) . . . . ?
C44 O4' C44' C43 70(4) . . . . ?
C41 O4' C44' C43 -25.6(19) . . . . ?
C41' O4' C44' C43 -51.9(17) . . . . ?
Na1 O4' C44' C43 -173.3(10) . . . . ?
O2' C36 C36' O2 -1(2) . . . . ?
C35 C36 C36' O2 104.2(13) . . . . ?
O2' C36 C36' C35 -105.2(12) . . . . ?
O2 C36 C36' C35 -104.2(13) . . . . ?
O2 C36 C36' O2' 1(2) . . . . ?
C35 C36 C36' O2' 105.2(12) . . . . ?
O2' O2 C36' C36 3(5) . . . . ?
C33 O2 C36' C36 -89(3) . . . . ?
C33' O2 C36' C36 -67(3) . . . . ?
Na1 O2 C36' C36 97(3) . . . . ?
O2' O2 C36' C35 85(5) . . . . ?
C33 O2 C36' C35 -6.9(18) . . . . ?
C33' O2 C36' C35 15.5(18) . . . . ?
C36 O2 C36' C35 82(3) . . . . ?
Na1 O2 C36' C35 179.5(9) . . . . ?
C33 O2 C36' O2' -92(5) . . . . ?
C33' O2 C36' O2' -70(5) . . . . ?
C36 O2 C36' O2' -3(5) . . . . ?
Na1 O2 C36' O2' 94(5) . . . . ?
C34 C35 C36' C36 86(3) . . . . ?
C34 C35 C36' O2 1.8(16) . . . . ?
C36 C35 C36' O2 -84(3) . . . . ?
C34 C35 C36' O2' 23.0(15) . . . . ?
C36 C35 C36' O2' -63(2) . . . . ?
O2 O2' C36' C36 -177(6) . . . . ?
C33' O2' C36' C36 -98(3) . . . . ?
C33 O2' C36' C36 -115(3) . . . . ?
Na1 O2' C36' C36 124(3) . . . . ?
C36 O2' C36' O2 177(6) . . . . ?
C33' O2' C36' O2 79(5) . . . . ?
C33 O2' C36' O2 62(5) . . . . ?
Na1 O2' C36' O2 -59(4) . . . . ?
O2 O2' C36' C35 -99(5) . . . . ?
C36 O2' C36' C35 78(3) . . . . ?
C33' O2' C36' C35 -20.3(19) . . . . ?
C33 O2' C36' C35 -37.8(16) . . . . ?
Na1 O2' C36' C35 -158.5(10) . . . . ?
C34 C33 C33' O2' 104.1(19) . . . . ?
O2 C33 C33' O2' -2(3) . . . . ?
C34 C33 C33' O2 106.0(15) . . . . ?
O2' C33 C33' O2 2(3) . . . . ?
O2 C33 C33' C34 -106.0(15) . . . . ?
O2' C33 C33' C34 -104.1(19) . . . . ?
O2 O2' C33' C33 5(7) . . . . ?
C36 O2' C33' C33 -92(5) . . . . ?
C36' O2' C33' C33 -61(5) . . . . ?
Na1 O2' C33' C33 75(5) . . . . ?
C36 O2' C33' O2 -97(4) . . . . ?
C36' O2' C33' O2 -66(4) . . . . ?
C33 O2' C33' O2 -5(7) . . . . ?
Na1 O2' C33' O2 70(4) . . . . ?
O2 O2' C33' C34 76(5) . . . . ?
C36 O2' C33' C34 -20.4(19) . . . . ?
C36' O2' C33' C34 10.7(19) . . . . ?
C33 O2' C33' C34 71(5) . . . . ?
Na1 O2' C33' C34 146.8(10) . . . . ?
O2' O2 C33' C33 -175(7) . . . . ?
C36' O2 C33' C33 -92(5) . . . . ?
C36 O2 C33' C33 -118(5) . . . . ?
Na1 O2 C33' C33 103(5) . . . . ?
C36' O2 C33' O2' 83(4) . . . . ?
C33 O2 C33' O2' 175(7) . . . . ?
C36 O2 C33' O2' 57(4) . . . . ?
Na1 O2 C33' O2' -82(4) . . . . ?
O2' O2 C33' C34 -108(4) . . . . ?
C36' O2 C33' C34 -24.9(18) . . . . ?
C33 O2 C33' C34 67(4) . . . . ?
C36 O2 C33' C34 -51.4(15) . . . . ?
Na1 O2 C33' C34 170.1(9) . . . . ?
C35 C34 C33' C33 95(6) . . . . ?
C35 C34 C33' O2' 3.9(17) . . . . ?
C33 C34 C33' O2' -92(6) . . . . ?
C35 C34 C33' O2 24.9(15) . . . . ?
C33 C34 C33' O2 -70(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.065
_chemical_properties_physical    'Air-sensitive, 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_5
_database_code_depnum_ccdc_archive 'CCDC 998774'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 Cl2 Ga2 N4'
_chemical_formula_weight         897.29

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.7910(12)
_cell_length_b                   13.8835(7)
_cell_length_c                   15.5578(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7940(10)
_cell_angle_gamma                90.00
_cell_volume                     4704.5(4)
_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            black-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_T_max  0.7819
_exptl_absorpt_process_details   ?

_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 detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23344
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8294
_reflns_number_gt                6033
_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)+(0.0100P)²+10.0100P] 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         8294
_refine_ls_number_parameters     535
_refine_ls_number_restraints     878
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.121
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6019(2) 0.1815(4) 0.0620(4) 0.0773(15) Uani 1 1 d U . .
H1A H 0.5780 0.1276 0.0415 0.116 Uiso 1 1 calc R . .
H1B H 0.6205 0.1661 0.1171 0.116 Uiso 1 1 calc R . .
H1C H 0.6333 0.1956 0.0221 0.116 Uiso 1 1 calc R . .
C2 C 0.5616(2) 0.2663(3) 0.0704(3) 0.0539(10) Uani 1 1 d U . .
C3 C 0.4991(2) 0.2579(3) 0.0937(3) 0.0503(10) Uani 1 1 d U . .
C4 C 0.4698(2) 0.1629(3) 0.1109(3) 0.0692(13) Uani 1 1 d U . .
H4A H 0.4874 0.1359 0.1629 0.104 Uiso 1 1 calc R . .
H4B H 0.4767 0.1199 0.0638 0.104 Uiso 1 1 calc R . .
H4C H 0.4265 0.1716 0.1171 0.104 Uiso 1 1 calc R . .
C5 C 0.6462(2) 0.3749(3) 0.0445(3) 0.0621(11) Uani 1 1 d U . .
C6 C 0.6661(3) 0.3883(4) -0.0385(4) 0.0868(15) Uani 1 1 d U . .
C7 C 0.7297(3) 0.4068(5) -0.0483(5) 0.1031(18) Uani 1 1 d U . .
H7 H 0.7449 0.4166 -0.1028 0.124 Uiso 1 1 calc R . .
C8 C 0.7673(3) 0.4101(5) 0.0201(6) 0.1081(19) Uani 1 1 d U . .
H8 H 0.8089 0.4209 0.0119 0.130 Uiso 1 1 calc R . .
C9 C 0.7484(3) 0.3985(4) 0.1007(5) 0.0975(17) Uani 1 1 d U . .
H9 H 0.7764 0.4024 0.1469 0.117 Uiso 1 1 calc R . .
C10 C 0.6859(2) 0.3805(4) 0.1153(4) 0.0774(13) Uani 1 1 d U . .
C11 C 0.6657(3) 0.3666(5) 0.2052(4) 0.1014(18) Uani 1 1 d U . .
H11A H 0.6828 0.3064 0.2267 0.122 Uiso 1 1 calc R . .
H11B H 0.6214 0.3601 0.2037 0.122 Uiso 1 1 calc R . .
C12 C 0.6831(3) 0.4451(6) 0.2682(5) 0.133(2) Uani 1 1 d U . .
H12A H 0.7266 0.4562 0.2672 0.199 Uiso 1 1 calc R . .
H12B H 0.6721 0.4259 0.3250 0.199 Uiso 1 1 calc R . .
H12C H 0.6617 0.5033 0.2527 0.199 Uiso 1 1 calc R . .
C13 C 0.6240(4) 0.3882(6) -0.1138(5) 0.117(2) Uani 1 1 d U . .
C14 C 0.6129(7) 0.3059(12) -0.1450(9) 0.114(3) Uani 0.50 1 d PU . .
C15 C 0.4072(2) 0.3422(3) 0.1326(3) 0.0542(10) Uani 1 1 d U . .
C16 C 0.4004(3) 0.3419(4) 0.2218(3) 0.0712(12) Uani 1 1 d U . .
C17 C 0.3405(3) 0.3474(4) 0.2508(4) 0.0886(16) Uani 1 1 d U . .
H17 H 0.3342 0.3483 0.3096 0.106 Uiso 1 1 calc R . .
C18 C 0.2918(3) 0.3516(4) 0.1960(4) 0.0935(17) Uani 1 1 d U . .
H18 H 0.2525 0.3555 0.2175 0.112 Uiso 1 1 calc R . .
C19 C 0.2989(2) 0.3502(4) 0.1096(4) 0.0805(14) Uani 1 1 d U . .
H19 H 0.2645 0.3525 0.0727 0.097 Uiso 1 1 calc R . .
C20 C 0.3570(2) 0.3455(3) 0.0760(3) 0.0613(11) Uani 1 1 d U . .
C21 C 0.4547(3) 0.3334(5) 0.2831(3) 0.0956(17) Uani 1 1 d U . .
H21A H 0.4576 0.2672 0.3026 0.115 Uiso 1 1 calc R . .
H21B H 0.4915 0.3474 0.2519 0.115 Uiso 1 1 calc R . .
C22 C 0.4538(4) 0.3975(6) 0.3603(4) 0.132(2) Uani 1 1 d U . .
H22A H 0.4189 0.3820 0.3937 0.197 Uiso 1 1 calc R . .
H22B H 0.4512 0.4635 0.3421 0.197 Uiso 1 1 calc R . .
H22C H 0.4907 0.3881 0.3945 0.197 Uiso 1 1 calc R . .
C23 C 0.3659(2) 0.3433(4) -0.0195(3) 0.0772(14) Uani 1 1 d U . .
H23A H 0.3896 0.3998 -0.0342 0.093 Uiso 1 1 calc R . .
H23B H 0.3909 0.2875 -0.0319 0.093 Uiso 1 1 calc R . .
C24 C 0.3107(3) 0.3402(4) -0.0787(4) 0.0893(17) Uani 1 1 d U . .
H24A H 0.2876 0.2827 -0.0680 0.134 Uiso 1 1 calc R . .
H24B H 0.3234 0.3402 -0.1373 0.134 Uiso 1 1 calc R . .
H24C H 0.2855 0.3956 -0.0690 0.134 Uiso 1 1 calc R . .
C25 C 0.1714(2) 0.8016(4) 0.1320(3) 0.0771(15) Uani 1 1 d U . .
H25A H 0.2025 0.7747 0.0968 0.116 Uiso 1 1 calc R . .
H25B H 0.1592 0.7547 0.1734 0.116 Uiso 1 1 calc R . .
H25C H 0.1874 0.8575 0.1613 0.116 Uiso 1 1 calc R . .
C26 C 0.1176(2) 0.8293(3) 0.0773(3) 0.0547(10) Uani 1 1 d U . .
C27 C 0.0659(2) 0.7674(3) 0.0644(3) 0.0553(10) Uani 1 1 d U . .
C28 C 0.0632(2) 0.6704(4) 0.1061(3) 0.0772(15) Uani 1 1 d U . .
H28A H 0.0231 0.6432 0.0962 0.116 Uiso 1 1 calc R . .
H28B H 0.0712 0.6769 0.1669 0.116 Uiso 1 1 calc R . .
H28C H 0.0934 0.6289 0.0821 0.116 Uiso 1 1 calc R . .
C29 C 0.16862(19) 0.9746(3) 0.0341(3) 0.0556(10) Uani 1 1 d U . .
C30 C 0.2149(2) 0.9514(3) -0.0222(4) 0.0668(12) Uani 1 1 d U . .
C31 C 0.2675(2) 1.0095(4) -0.0207(4) 0.0812(15) Uani 1 1 d U . .
H31 H 0.2994 0.9952 -0.0569 0.097 Uiso 1 1 calc R . .
C32 C 0.2724(3) 1.0863(4) 0.0330(4) 0.0866(16) Uani 1 1 d U . .
H32 H 0.3078 1.1237 0.0335 0.104 Uiso 1 1 calc R . .
C33 C 0.2260(3) 1.1094(4) 0.0862(4) 0.0818(15) Uani 1 1 d U . .
H33 H 0.2300 1.1632 0.1216 0.098 Uiso 1 1 calc R . .
C34 C 0.1725(2) 1.0540(4) 0.0887(3) 0.0671(12) Uani 1 1 d U . .
C35 C 0.2110(3) 0.8670(4) -0.0819(4) 0.0877(16) Uani 1 1 d U . .
H35A H 0.2399 0.8184 -0.0616 0.105 Uiso 1 1 calc R . .
H35B H 0.1701 0.8395 -0.0794 0.105 Uiso 1 1 calc R . .
C36 C 0.2237(3) 0.8896(5) -0.1731(5) 0.124(2) Uani 1 1 d U . .
H36A H 0.1933 0.9339 -0.1954 0.185 Uiso 1 1 calc R . .
H36B H 0.2222 0.8314 -0.2064 0.185 Uiso 1 1 calc R . .
H36C H 0.2637 0.9180 -0.1764 0.185 Uiso 1 1 calc R . .
C37 C 0.1210(3) 1.0781(5) 0.1486(4) 0.0920(16) Uani 1 1 d U . .
C38 C 0.1359(7) 1.0617(11) 0.2442(9) 0.109(3) Uani 0.50 1 d PU . .
C39 C -0.0286(2) 0.7375(3) -0.0145(3) 0.0583(11) Uani 1 1 d U . .
C40 C -0.0829(2) 0.7412(3) 0.0306(4) 0.0679(12) Uani 1 1 d U . .
C41 C -0.1302(2) 0.6797(4) 0.0030(4) 0.0860(15) Uani 1 1 d U . .
H41 H -0.1669 0.6796 0.0320 0.103 Uiso 1 1 calc R . .
C42 C -0.1238(3) 0.6197(4) -0.0656(4) 0.0950(17) Uani 1 1 d U . .
H42 H -0.1561 0.5797 -0.0828 0.114 Uiso 1 1 calc R . .
C43 C -0.0707(3) 0.6178(4) -0.1090(4) 0.0917(16) Uani 1 1 d U . .
H43 H -0.0672 0.5769 -0.1559 0.110 Uiso 1 1 calc R . .
C44 C -0.0213(2) 0.6765(4) -0.0840(4) 0.0778(14) Uani 1 1 d U . .
C45 C 0.0403(3) 0.6712(5) -0.1286(5) 0.1108(19) Uani 1 1 d U . .
C46 C 0.0664(7) 0.5809(12) -0.1410(10) 0.121(2) Uani 0.50 1 d PU . .
C47 C -0.0883(2) 0.8064(4) 0.1063(4) 0.0890(16) Uani 1 1 d U . .
H47A H -0.0715 0.8686 0.0909 0.107 Uiso 1 1 calc R . .
H47B H -0.0623 0.7807 0.1526 0.107 Uiso 1 1 calc R . .
C48 C -0.1506(3) 0.8231(5) 0.1409(4) 0.1031(19) Uani 1 1 d U . .
H48A H -0.1773 0.8485 0.0961 0.155 Uiso 1 1 calc R . .
H48B H -0.1476 0.8682 0.1876 0.155 Uiso 1 1 calc R . .
H48C H -0.1669 0.7632 0.1611 0.155 Uiso 1 1 calc R . .
C14' C 0.6315(7) 0.3823(12) -0.2010(9) 0.121(3) Uani 0.50 1 d PU . .
C38' C 0.1373(7) 1.1307(11) 0.2210(9) 0.109(3) Uani 0.50 1 d PU . .
C46' C 0.0372(7) 0.6587(12) -0.2051(11) 0.121(2) Uani 0.50 1 d PU . .
Cl1 Cl 0.53427(7) 0.54112(9) 0.17786(8) 0.0738(4) Uani 1 1 d U . .
Cl2 Cl 0.04987(6) 0.93664(11) -0.16255(8) 0.0780(4) Uani 1 1 d U . .
Ga1 Ga 0.51614(2) 0.45165(3) 0.06232(3) 0.04423(13) Uani 1 1 d U . .
Ga2 Ga 0.03501(2) 0.93499(3) -0.02218(3) 0.04899(13) Uani 1 1 d U . .
N1 N 0.58204(16) 0.3564(3) 0.0571(2) 0.0525(9) Uani 1 1 d U . .
N2 N 0.46791(15) 0.3398(2) 0.0991(2) 0.0485(8) Uani 1 1 d U . .
N3 N 0.11474(15) 0.9142(2) 0.0357(2) 0.0525(9) Uani 1 1 d U . .
N4 N 0.02117(15) 0.7999(2) 0.0119(2) 0.0526(9) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.477(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.347(5) . ?
C2 C3 1.424(6) . ?
C3 N2 1.329(5) . ?
C3 C4 1.494(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.381(7) . ?
C5 C6 1.388(7) . ?
C5 N1 1.441(5) . ?
C6 C7 1.422(8) . ?
C6 C13 1.466(9) . ?
C7 C8 1.324(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.342(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.492(8) . ?
C11 C12 1.507(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.261(16) . ?
C13 C14' 1.373(14) . ?
C14 C14' 1.44(2) . ?
C15 C20 1.384(6) . ?
C15 C16 1.399(6) . ?
C15 N2 1.438(5) . ?
C16 C17 1.395(7) . ?
C16 C21 1.502(8) . ?
C17 C18 1.342(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C23 1.506(7) . ?
C21 C22 1.495(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.493(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.477(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N3 1.345(5) . ?
C26 C27 1.426(6) . ?
C27 N4 1.331(5) . ?
C27 C28 1.497(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.393(6) . ?
C29 C30 1.393(6) . ?
C29 N3 1.444(5) . ?
C30 C31 1.400(6) . ?
C30 C35 1.496(7) . ?
C31 C32 1.357(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.365(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(7) . ?
C33 H33 0.9300 . ?
C34 C37 1.520(7) . ?
C35 C36 1.488(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38' 1.379(14) . ?
C37 C38 1.528(15) . ?
C38 C38' 1.024(17) . ?
C39 C44 1.387(7) . ?
C39 C40 1.397(6) . ?
C39 N4 1.437(5) . ?
C40 C41 1.396(7) . ?
C40 C47 1.493(7) . ?
C41 C42 1.364(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.358(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.531(8) . ?
C45 C46' 1.204(16) . ?
C45 C46 1.392(16) . ?
C46 C46' 1.59(2) . ?
C47 C48 1.494(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
Cl1 Ga1 2.2105(12) . ?
Cl2 Ga2 2.2179(14) . ?
Ga1 N1 1.956(3) . ?
Ga1 N2 1.970(3) . ?
Ga1 Ga1 2.4437(9) 3_665 ?
Ga2 N3 1.953(3) . ?
Ga2 N4 1.975(3) . ?
Ga2 Ga2 2.4758(9) 3_575 ?

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
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 . . ?
N1 C2 C3 116.0(4) . . ?
N1 C2 C1 121.7(4) . . ?
C3 C2 C1 122.2(4) . . ?
N2 C3 C2 116.2(4) . . ?
N2 C3 C4 121.5(4) . . ?
C2 C3 C4 122.3(4) . . ?
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 121.9(5) . . ?
C10 C5 N1 119.2(5) . . ?
C6 C5 N1 118.9(5) . . ?
C5 C6 C7 117.2(6) . . ?
C5 C6 C13 122.5(6) . . ?
C7 C6 C13 120.2(6) . . ?
C8 C7 C6 120.1(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 123.1(7) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 117.8(6) . . ?
C5 C10 C11 123.0(5) . . ?
C9 C10 C11 119.2(6) . . ?
C10 C11 C12 116.2(6) . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
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 . . ?
C14 C13 C14' 66.1(9) . . ?
C14 C13 C6 114.6(10) . . ?
C14' C13 C6 134.3(9) . . ?
C13 C14 C14' 60.7(10) . . ?
C20 C15 C16 121.6(4) . . ?
C20 C15 N2 119.2(4) . . ?
C16 C15 N2 119.2(4) . . ?
C17 C16 C15 116.7(5) . . ?
C17 C16 C21 121.7(5) . . ?
C15 C16 C21 121.5(5) . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.4(5) . . ?
C15 C20 C23 120.2(4) . . ?
C19 C20 C23 121.4(5) . . ?
C22 C21 C16 115.7(6) . . ?
C22 C21 H21A 108.4 . . ?
C16 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C16 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 118.8(5) . . ?
C24 C23 H23A 107.6 . . ?
C20 C23 H23A 107.6 . . ?
C24 C23 H23B 107.6 . . ?
C20 C23 H23B 107.6 . . ?
H23A C23 H23B 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 115.8(4) . . ?
N3 C26 C25 122.0(4) . . ?
C27 C26 C25 122.2(4) . . ?
N4 C27 C26 116.3(4) . . ?
N4 C27 C28 122.1(4) . . ?
C26 C27 C28 121.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.3(4) . . ?
C34 C29 N3 118.9(4) . . ?
C30 C29 N3 118.8(4) . . ?
C29 C30 C31 117.6(5) . . ?
C29 C30 C35 122.9(4) . . ?
C31 C30 C35 119.5(5) . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 121.5(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 117.0(5) . . ?
C29 C34 C37 121.1(5) . . ?
C33 C34 C37 121.9(5) . . ?
C36 C35 C30 114.8(5) . . ?
C36 C35 H35A 108.6 . . ?
C30 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C30 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38' C37 C34 116.2(8) . . ?
C38' C37 C38 40.9(7) . . ?
C34 C37 C38 115.2(7) . . ?
C38' C38 C37 61.7(12) . . ?
C44 C39 C40 122.2(4) . . ?
C44 C39 N4 119.2(4) . . ?
C40 C39 N4 118.5(4) . . ?
C41 C40 C39 116.9(5) . . ?
C41 C40 C47 122.6(5) . . ?
C39 C40 C47 120.5(4) . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 117.9(5) . . ?
C39 C44 C45 120.3(5) . . ?
C43 C44 C45 121.7(5) . . ?
C46' C45 C46 75.2(10) . . ?
C46' C45 C44 115.6(10) . . ?
C46 C45 C44 118.2(8) . . ?
C45 C46 C46' 47.0(8) . . ?
C40 C47 C48 118.1(5) . . ?
C40 C47 H47A 107.8 . . ?
C48 C47 H47A 107.8 . . ?
C40 C47 H47B 107.8 . . ?
C48 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C13 C14' C14 53.2(8) . . ?
C38 C38' C37 77.4(13) . . ?
C45 C46' C46 57.8(9) . . ?
N1 Ga1 N2 83.01(14) . . ?
N1 Ga1 Cl1 107.53(11) . . ?
N2 Ga1 Cl1 106.88(11) . . ?
N1 Ga1 Ga1 122.13(11) . 3_665 ?
N2 Ga1 Ga1 121.35(10) . 3_665 ?
Cl1 Ga1 Ga1 112.10(4) . 3_665 ?
N3 Ga2 N4 82.92(14) . . ?
N3 Ga2 Cl2 107.49(11) . . ?
N4 Ga2 Cl2 107.63(12) . . ?
N3 Ga2 Ga2 121.75(11) . 3_575 ?
N4 Ga2 Ga2 121.12(10) . 3_575 ?
Cl2 Ga2 Ga2 112.16(5) . 3_575 ?
C2 N1 C5 120.9(4) . . ?
C2 N1 Ga1 112.0(3) . . ?
C5 N1 Ga1 127.0(3) . . ?
C3 N2 C15 121.4(3) . . ?
C3 N2 Ga1 112.2(3) . . ?
C15 N2 Ga1 126.4(3) . . ?
C26 N3 C29 119.5(3) . . ?
C26 N3 Ga2 112.3(3) . . ?
C29 N3 Ga2 128.2(3) . . ?
C27 N4 C39 120.2(4) . . ?
C27 N4 Ga2 111.8(3) . . ?
C39 N4 Ga2 128.0(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
N1 C2 C3 N2 0.4(6) . . . . ?
C1 C2 C3 N2 180.0(4) . . . . ?
N1 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C10 C5 C6 C7 1.0(8) . . . . ?
N1 C5 C6 C7 179.8(5) . . . . ?
C10 C5 C6 C13 -176.4(6) . . . . ?
N1 C5 C6 C13 2.5(9) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C13 C6 C7 C8 177.7(7) . . . . ?
C6 C7 C8 C9 -1.3(11) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
C6 C5 C10 C9 -1.3(8) . . . . ?
N1 C5 C10 C9 179.9(5) . . . . ?
C6 C5 C10 C11 179.9(5) . . . . ?
N1 C5 C10 C11 1.0(8) . . . . ?
C8 C9 C10 C5 0.4(9) . . . . ?
C8 C9 C10 C11 179.3(6) . . . . ?
C5 C10 C11 C12 -127.5(6) . . . . ?
C9 C10 C11 C12 53.7(8) . . . . ?
C5 C6 C13 C14 -86.3(11) . . . . ?
C7 C6 C13 C14 96.5(12) . . . . ?
C5 C6 C13 C14' -166.1(12) . . . . ?
C7 C6 C13 C14' 16.7(17) . . . . ?
C6 C13 C14 C14' -129.6(10) . . . . ?
C20 C15 C16 C17 -1.5(7) . . . . ?
N2 C15 C16 C17 178.0(4) . . . . ?
C20 C15 C16 C21 176.9(5) . . . . ?
N2 C15 C16 C21 -3.6(7) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C21 C16 C17 C18 -177.6(6) . . . . ?
C16 C17 C18 C19 0.3(10) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C16 C15 C20 C19 1.2(7) . . . . ?
N2 C15 C20 C19 -178.3(4) . . . . ?
C16 C15 C20 C23 -178.5(5) . . . . ?
N2 C15 C20 C23 2.0(7) . . . . ?
C18 C19 C20 C15 0.0(8) . . . . ?
C18 C19 C20 C23 179.6(5) . . . . ?
C17 C16 C21 C22 -43.5(8) . . . . ?
C15 C16 C21 C22 138.2(6) . . . . ?
C15 C20 C23 C24 175.9(5) . . . . ?
C19 C20 C23 C24 -3.8(8) . . . . ?
N3 C26 C27 N4 1.0(6) . . . . ?
C25 C26 C27 N4 -178.4(4) . . . . ?
N3 C26 C27 C28 179.5(4) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C34 C29 C30 C31 1.8(7) . . . . ?
N3 C29 C30 C31 -178.1(4) . . . . ?
C34 C29 C30 C35 -179.3(5) . . . . ?
N3 C29 C30 C35 0.8(7) . . . . ?
C29 C30 C31 C32 -0.9(8) . . . . ?
C35 C30 C31 C32 -179.8(5) . . . . ?
C30 C31 C32 C33 -0.6(9) . . . . ?
C31 C32 C33 C34 1.3(9) . . . . ?
C30 C29 C34 C33 -1.2(7) . . . . ?
N3 C29 C34 C33 178.8(4) . . . . ?
C30 C29 C34 C37 179.4(5) . . . . ?
N3 C29 C34 C37 -0.7(7) . . . . ?
C32 C33 C34 C29 -0.4(8) . . . . ?
C32 C33 C34 C37 179.0(5) . . . . ?
C29 C30 C35 C36 129.2(6) . . . . ?
C31 C30 C35 C36 -51.9(7) . . . . ?
C29 C34 C37 C38' 155.4(9) . . . . ?
C33 C34 C37 C38' -24.0(11) . . . . ?
C29 C34 C37 C38 109.9(9) . . . . ?
C33 C34 C37 C38 -69.6(10) . . . . ?
C34 C37 C38 C38' 101.7(14) . . . . ?
C44 C39 C40 C41 0.4(8) . . . . ?
N4 C39 C40 C41 179.9(4) . . . . ?
C44 C39 C40 C47 178.6(5) . . . . ?
N4 C39 C40 C47 -1.9(7) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
C47 C40 C41 C42 -178.9(6) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C42 C43 C44 0.6(10) . . . . ?
C40 C39 C44 C43 0.5(8) . . . . ?
N4 C39 C44 C43 -179.1(5) . . . . ?
C40 C39 C44 C45 -176.8(6) . . . . ?
N4 C39 C44 C45 3.6(8) . . . . ?
C42 C43 C44 C39 -1.0(9) . . . . ?
C42 C43 C44 C45 176.3(6) . . . . ?
C39 C44 C45 C46' -144.9(11) . . . . ?
C43 C44 C45 C46' 37.9(13) . . . . ?
C39 C44 C45 C46 128.8(10) . . . . ?
C43 C44 C45 C46 -48.4(13) . . . . ?
C44 C45 C46 C46' 111.4(11) . . . . ?
C41 C40 C47 C48 -14.4(9) . . . . ?
C39 C40 C47 C48 167.5(5) . . . . ?
C6 C13 C14' C14 101.7(15) . . . . ?
C34 C37 C38' C38 -99.0(14) . . . . ?
C44 C45 C46' C46 -114.6(10) . . . . ?
C3 C2 N1 C5 171.7(4) . . . . ?
C1 C2 N1 C5 -7.8(7) . . . . ?
C3 C2 N1 Ga1 -5.9(5) . . . . ?
C1 C2 N1 Ga1 174.6(4) . . . . ?
C10 C5 N1 C2 -80.8(6) . . . . ?
C6 C5 N1 C2 100.3(6) . . . . ?
C10 C5 N1 Ga1 96.4(5) . . . . ?
C6 C5 N1 Ga1 -82.5(5) . . . . ?
N2 Ga1 N1 C2 6.7(3) . . . . ?
Cl1 Ga1 N1 C2 112.3(3) . . . . ?
Ga1 Ga1 N1 C2 -116.1(3) 3_665 . . . ?
N2 Ga1 N1 C5 -170.6(4) . . . . ?
Cl1 Ga1 N1 C5 -65.1(4) . . . . ?
Ga1 Ga1 N1 C5 66.5(4) 3_665 . . . ?
C2 C3 N2 C15 -171.8(4) . . . . ?
C4 C3 N2 C15 8.4(6) . . . . ?
C2 C3 N2 Ga1 5.2(5) . . . . ?
C4 C3 N2 Ga1 -174.6(3) . . . . ?
C20 C15 N2 C3 -100.0(5) . . . . ?
C16 C15 N2 C3 80.4(5) . . . . ?
C20 C15 N2 Ga1 83.4(5) . . . . ?
C16 C15 N2 Ga1 -96.1(5) . . . . ?
N1 Ga1 N2 C3 -6.6(3) . . . . ?
Cl1 Ga1 N2 C3 -112.8(3) . . . . ?
Ga1 Ga1 N2 C3 117.0(3) 3_665 . . . ?
N1 Ga1 N2 C15 170.3(4) . . . . ?
Cl1 Ga1 N2 C15 64.0(4) . . . . ?
Ga1 Ga1 N2 C15 -66.2(4) 3_665 . . . ?
C27 C26 N3 C29 -170.3(4) . . . . ?
C25 C26 N3 C29 9.0(7) . . . . ?
C27 C26 N3 Ga2 6.2(5) . . . . ?
C25 C26 N3 Ga2 -174.5(4) . . . . ?
C34 C29 N3 C26 -102.2(5) . . . . ?
C30 C29 N3 C26 77.7(6) . . . . ?
C34 C29 N3 Ga2 81.9(5) . . . . ?
C30 C29 N3 Ga2 -98.2(5) . . . . ?
N4 Ga2 N3 C26 -7.9(3) . . . . ?
Cl2 Ga2 N3 C26 -114.2(3) . . . . ?
Ga2 Ga2 N3 C26 114.5(3) 3_575 . . . ?
N4 Ga2 N3 C29 168.2(4) . . . . ?
Cl2 Ga2 N3 C29 61.9(4) . . . . ?
Ga2 Ga2 N3 C29 -69.4(4) 3_575 . . . ?
C26 C27 N4 C39 171.2(4) . . . . ?
C28 C27 N4 C39 -7.4(7) . . . . ?
C26 C27 N4 Ga2 -7.5(5) . . . . ?
C28 C27 N4 Ga2 174.0(4) . . . . ?
C44 C39 N4 C27 -84.4(6) . . . . ?
C40 C39 N4 C27 96.1(5) . . . . ?
C44 C39 N4 Ga2 94.0(5) . . . . ?
C40 C39 N4 Ga2 -85.5(5) . . . . ?
N3 Ga2 N4 C27 8.4(3) . . . . ?
Cl2 Ga2 N4 C27 114.6(3) . . . . ?
Ga2 Ga2 N4 C27 -114.6(3) 3_575 . . . ?
N3 Ga2 N4 C39 -170.1(4) . . . . ?
Cl2 Ga2 N4 C39 -63.9(4) . . . . ?
Ga2 Ga2 N4 C39 66.9(4) 3_575 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.064
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 998775'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Cl2 Ga2 N4'
_chemical_formula_weight         795.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3517(19)
_cell_length_b                   11.301(3)
_cell_length_c                   11.780(3)
_cell_angle_alpha                116.796(3)
_cell_angle_beta                 92.365(4)
_cell_angle_gamma                93.472(4)
_cell_volume                     987.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.7493
_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 detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4927
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3430
_reflns_number_gt                2621
_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)+(0.0400P)²+1.0000P] 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         3430
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.50598(5) 0.03023(5) 0.41365(4) 0.04250(16) Uani 1 1 d . . .
Cl1 Cl 0.29936(15) 0.14069(14) 0.40418(13) 0.0706(4) Uani 1 1 d . . .
N1 N 0.6976(4) 0.1243(3) 0.3916(3) 0.0449(8) Uani 1 1 d . . .
N2 N 0.5385(4) -0.1028(3) 0.2415(3) 0.0483(8) Uani 1 1 d . . .
C1 C 0.9156(5) 0.0979(5) 0.2489(5) 0.0676(13) Uani 1 1 d . . .
H1A H 0.8967 0.1691 0.2281 0.101 Uiso 1 1 calc R . .
H1B H 0.9552 0.0260 0.1771 0.101 Uiso 1 1 calc R . .
H1C H 0.9937 0.1294 0.3207 0.101 Uiso 1 1 calc R . .
C2 C 0.7618(5) 0.0500(4) 0.2815(4) 0.0489(10) Uani 1 1 d . . .
C3 C 0.6772(5) -0.0740(4) 0.2003(4) 0.0500(10) Uani 1 1 d . . .
C4 C 0.7361(7) -0.1683(6) 0.0768(5) 0.0833(17) Uani 1 1 d . . .
H4A H 0.6548 -0.2404 0.0310 0.125 Uiso 1 1 calc R . .
H4B H 0.8320 -0.2028 0.0929 0.125 Uiso 1 1 calc R . .
H4C H 0.7594 -0.1226 0.0270 0.125 Uiso 1 1 calc R . .
C5 C 0.7591(6) 0.2586(4) 0.4727(4) 0.0567(12) Uani 1 1 d . . .
C6 C 0.7117(7) 0.3584(5) 0.4425(6) 0.0774(16) Uani 1 1 d . . .
C7 C 0.7678(11) 0.4893(6) 0.5257(9) 0.122(3) Uani 1 1 d . . .
H7 H 0.7393 0.5574 0.5074 0.146 Uiso 1 1 calc R . .
C8 C 0.8634(12) 0.5195(8) 0.6329(9) 0.139(4) Uani 1 1 d . . .
H8 H 0.8964 0.6080 0.6886 0.167 Uiso 1 1 calc R . .
C9 C 0.9108(9) 0.4216(8) 0.6592(6) 0.114(3) Uani 1 1 d . . .
H9 H 0.9789 0.4441 0.7317 0.137 Uiso 1 1 calc R . .
C10 C 0.8602(6) 0.2870(5) 0.5800(5) 0.0717(15) Uani 1 1 d . . .
C11 C 0.6082(8) 0.3274(7) 0.3241(7) 0.110(2) Uani 1 1 d . . .
H11A H 0.5568 0.4050 0.3346 0.164 Uiso 1 1 calc R . .
H11B H 0.5278 0.2563 0.3087 0.164 Uiso 1 1 calc R . .
H11C H 0.6736 0.3009 0.2529 0.164 Uiso 1 1 calc R . .
C12 C 0.9143(7) 0.1800(7) 0.6094(5) 0.0899(18) Uani 1 1 d . . .
H12A H 0.8435 0.1004 0.5633 0.135 Uiso 1 1 calc R . .
H12B H 0.9125 0.2079 0.6993 0.135 Uiso 1 1 calc R . .
H12C H 1.0218 0.1626 0.5845 0.135 Uiso 1 1 calc R . .
C13 C 0.4322(6) -0.2165(5) 0.1627(4) 0.0585(12) Uani 1 1 d . . .
C14 C 0.4392(7) -0.3344(5) 0.1740(5) 0.0742(15) Uani 1 1 d . . .
C15 C 0.3284(10) -0.4413(6) 0.0989(6) 0.106(2) Uani 1 1 d . . .
H15 H 0.3305 -0.5201 0.1056 0.128 Uiso 1 1 calc R . .
C16 C 0.2169(9) -0.4330(9) 0.0154(7) 0.122(3) Uani 1 1 d . . .
H16 H 0.1439 -0.5059 -0.0339 0.147 Uiso 1 1 calc R . .
C17 C 0.2117(8) -0.3185(9) 0.0040(6) 0.107(2) Uani 1 1 d . . .
H17 H 0.1350 -0.3136 -0.0529 0.129 Uiso 1 1 calc R . .
C18 C 0.3200(6) -0.2095(6) 0.0766(4) 0.0741(15) Uani 1 1 d . . .
C19 C 0.5620(9) -0.3469(6) 0.2630(6) 0.100(2) Uani 1 1 d . . .
H19A H 0.5094 -0.3568 0.3296 0.151 Uiso 1 1 calc R . .
H19B H 0.6361 -0.2684 0.2998 0.151 Uiso 1 1 calc R . .
H19C H 0.6195 -0.4234 0.2169 0.151 Uiso 1 1 calc R . .
C20 C 0.3121(7) -0.0825(7) 0.0633(5) 0.098(2) Uani 1 1 d . . .
H20A H 0.3228 -0.0074 0.1464 0.147 Uiso 1 1 calc R . .
H20B H 0.2106 -0.0850 0.0206 0.147 Uiso 1 1 calc R . .
H20C H 0.3978 -0.0749 0.0145 0.147 Uiso 1 1 calc R . .


_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 1.948(3) . ?
Ga1 N1 1.958(3) . ?
Ga1 Cl1 2.2179(13) . ?
Ga1 Ga1 2.4243(10) 2_656 ?
N1 C2 1.344(5) . ?
N1 C5 1.428(5) . ?
N2 C3 1.351(5) . ?
N2 C13 1.421(5) . ?
C1 C2 1.495(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.412(6) . ?
C3 C4 1.489(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.388(7) . ?
C5 C6 1.399(7) . ?
C6 C7 1.392(9) . ?
C6 C11 1.497(9) . ?
C7 C8 1.358(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(8) . ?
C9 H9 0.9300 . ?
C10 C12 1.489(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.384(7) . ?
C13 C14 1.402(7) . ?
C14 C15 1.390(8) . ?
C14 C19 1.494(8) . ?
C15 C16 1.364(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 C20 1.517(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 83.62(14) . . ?
N2 Ga1 Cl1 108.56(11) . . ?
N1 Ga1 Cl1 106.42(10) . . ?
N2 Ga1 Ga1 120.55(11) . 2_656 ?
N1 Ga1 Ga1 122.21(10) . 2_656 ?
Cl1 Ga1 Ga1 111.91(4) . 2_656 ?
C2 N1 C5 121.6(3) . . ?
C2 N1 Ga1 111.5(3) . . ?
C5 N1 Ga1 126.7(3) . . ?
C3 N2 C13 121.7(3) . . ?
C3 N2 Ga1 111.9(3) . . ?
C13 N2 Ga1 126.5(3) . . ?
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 . . ?
N1 C2 C3 116.6(4) . . ?
N1 C2 C1 120.8(4) . . ?
C3 C2 C1 122.6(4) . . ?
N2 C3 C2 115.9(4) . . ?
N2 C3 C4 121.5(4) . . ?
C2 C3 C4 122.6(4) . . ?
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 122.0(5) . . ?
C10 C5 N1 119.5(4) . . ?
C6 C5 N1 118.4(5) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 C11 120.4(6) . . ?
C5 C6 C11 122.1(5) . . ?
C8 C7 C6 121.4(8) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.9(8) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C9 116.9(6) . . ?
C5 C10 C12 121.7(4) . . ?
C9 C10 C12 121.4(6) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.2(5) . . ?
C18 C13 N2 119.8(5) . . ?
C14 C13 N2 120.0(4) . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 C19 120.3(6) . . ?
C13 C14 C19 121.7(5) . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.7(6) . . ?
C13 C18 C20 120.6(5) . . ?
C17 C18 C20 119.7(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.065

######END_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
_chemical_properties_physical    'Air-sensitive, 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_3
_database_code_depnum_ccdc_archive 'CCDC 1041744'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H128 Ga2 N4 Na O6'
_chemical_formula_weight         1404.29

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                   13.8166(11)
_cell_length_b                   17.5982(14)
_cell_length_c                   32.893(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6440(10)
_cell_angle_gamma                90.00
_cell_volume                     7971.5(11)
_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          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3028
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_process_details   ?

_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 detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51542
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.04
_reflns_number_total             13968
_reflns_number_gt                9424
_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)+(0.0000P)²+53.6724P] 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         13968
_refine_ls_number_parameters     858
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1053
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.138
_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
Ga2 Ga 0.43109(5) 0.25573(5) 0.13700(3) 0.0564(3) Uani 1 1 d . . .
Ga1 Ga 0.60779(6) 0.24402(5) 0.13133(3) 0.0574(3) Uani 1 1 d . . .
Na1 Na 0.0102(2) 0.75489(17) 0.12155(8) 0.0483(7) Uani 1 1 d . . .
O1 O -0.1616(4) 0.7260(3) 0.11684(18) 0.0649(16) Uani 1 1 d . . .
O2 O 0.0350(5) 0.6566(4) 0.16907(18) 0.0770(19) Uani 1 1 d . . .
O3 O 0.1831(4) 0.7862(4) 0.1244(2) 0.089(2) Uani 1 1 d . . .
O4 O -0.0293(4) 0.8479(3) 0.06997(16) 0.0608(15) Uani 1 1 d . . .
N1 N 0.6908(3) 0.2657(3) 0.08994(16) 0.0328(12) Uani 1 1 d . . .
N2 N 0.6815(4) 0.1541(3) 0.14170(16) 0.0341(12) Uani 1 1 d . . .
N3 N 0.3631(3) 0.3500(3) 0.13377(16) 0.0363(13) Uani 1 1 d . . .
N4 N 0.3422(4) 0.2211(3) 0.09288(16) 0.0318(12) Uani 1 1 d . . .
C2 C 0.7561(4) 0.2051(4) 0.08578(19) 0.0324(14) Uani 1 1 d . . .
C3 C 0.7517(4) 0.1467(4) 0.11294(19) 0.0321(14) Uani 1 1 d . . .
C1 C 0.8164(5) 0.2039(4) 0.0498(2) 0.0488(19) Uani 1 1 d . . .
H1C H 0.8616 0.1625 0.0526 0.073 Uiso 1 1 calc R . .
H1B H 0.8513 0.2509 0.0486 0.073 Uiso 1 1 calc R . .
H1A H 0.7748 0.1975 0.0252 0.073 Uiso 1 1 calc R . .
C4 C 0.8094(5) 0.0748(4) 0.1118(2) 0.0486(19) Uani 1 1 d . . .
H4A H 0.8513 0.0773 0.0899 0.073 Uiso 1 1 calc R . .
H4B H 0.7660 0.0324 0.1075 0.073 Uiso 1 1 calc R . .
H4C H 0.8479 0.0685 0.1372 0.073 Uiso 1 1 calc R . .
C5 C 0.7108(4) 0.3383(4) 0.07259(19) 0.0338(15) Uani 1 1 d . . .
O5 O -0.0125(5) 0.8420(3) 0.17370(18) 0.0731(18) Uani 1 1 d . . .
C6 C 0.7935(5) 0.3808(4) 0.0878(2) 0.0374(16) Uani 1 1 d . . .
O6 O 0.0363(5) 0.6630(4) 0.07096(17) 0.082(2) Uani 1 1 d . . .
C7 C 0.8083(5) 0.4522(4) 0.0713(2) 0.0471(19) Uani 1 1 d . . .
H7 H 0.8624 0.4802 0.0810 0.057 Uiso 1 1 calc R . .
C8 C 0.7454(5) 0.4828(4) 0.0409(2) 0.0504(19) Uani 1 1 d . . .
H8 H 0.7565 0.5308 0.0304 0.060 Uiso 1 1 calc R . .
C9 C 0.6658(5) 0.4410(4) 0.0265(2) 0.0454(18) Uani 1 1 d . . .
H9 H 0.6227 0.4616 0.0063 0.055 Uiso 1 1 calc R . .
C10 C 0.6479(5) 0.3686(4) 0.0413(2) 0.0363(15) Uani 1 1 d . . .
C11 C 0.8652(5) 0.3511(4) 0.1218(2) 0.0463(18) Uani 1 1 d . . .
H11 H 0.8490 0.2978 0.1268 0.056 Uiso 1 1 calc R . .
C12 C 0.8562(6) 0.3947(5) 0.1608(3) 0.066(2) Uani 1 1 d . . .
H12A H 0.8723 0.4471 0.1567 0.100 Uiso 1 1 calc R . .
H12B H 0.8999 0.3737 0.1821 0.100 Uiso 1 1 calc R . .
H12C H 0.7908 0.3912 0.1685 0.100 Uiso 1 1 calc R . .
C13 C 0.9701(5) 0.3541(5) 0.1098(3) 0.067(2) Uani 1 1 d . . .
H13A H 0.9737 0.3305 0.0836 0.101 Uiso 1 1 calc R . .
H13B H 1.0117 0.3275 0.1298 0.101 Uiso 1 1 calc R . .
H13C H 0.9906 0.4061 0.1084 0.101 Uiso 1 1 calc R . .
C14 C 0.5643(5) 0.3228(4) 0.0212(2) 0.0420(17) Uani 1 1 d . . .
H14 H 0.5597 0.2755 0.0366 0.050 Uiso 1 1 calc R . .
C15 C 0.5872(6) 0.3015(5) -0.0225(2) 0.059(2) Uani 1 1 d . . .
H15A H 0.5988 0.3469 -0.0376 0.089 Uiso 1 1 calc R . .
H15B H 0.5332 0.2745 -0.0358 0.089 Uiso 1 1 calc R . .
H15C H 0.6440 0.2699 -0.0214 0.089 Uiso 1 1 calc R . .
C16 C 0.4665(5) 0.3629(5) 0.0206(2) 0.0507(19) Uani 1 1 d . . .
H16A H 0.4689 0.4093 0.0054 0.076 Uiso 1 1 calc R . .
H16B H 0.4522 0.3741 0.0480 0.076 Uiso 1 1 calc R . .
H16C H 0.4168 0.3305 0.0080 0.076 Uiso 1 1 calc R . .
C17 C 0.6916(5) 0.1066(4) 0.1774(2) 0.0389(16) Uani 1 1 d . . .
C18 C 0.6371(5) 0.0396(4) 0.1793(2) 0.0422(17) Uani 1 1 d . . .
C19 C 0.6522(5) -0.0066(5) 0.2137(2) 0.058(2) Uani 1 1 d . . .
H19 H 0.6171 -0.0516 0.2150 0.070 Uiso 1 1 calc R . .
C20 C 0.7174(6) 0.0124(6) 0.2457(3) 0.067(3) Uani 1 1 d . . .
H20 H 0.7269 -0.0194 0.2683 0.081 Uiso 1 1 calc R . .
C21 C 0.7692(5) 0.0797(6) 0.2442(3) 0.062(2) Uani 1 1 d . . .
H21 H 0.8124 0.0932 0.2662 0.075 Uiso 1 1 calc R . .
C22 C 0.7582(5) 0.1277(4) 0.2104(2) 0.0437(17) Uani 1 1 d . . .
C23 C 0.5612(6) 0.0174(4) 0.1457(2) 0.0507(19) Uani 1 1 d . . .
H23 H 0.5638 0.0546 0.1236 0.061 Uiso 1 1 calc R . .
C24 C 0.5770(7) -0.0602(5) 0.1281(3) 0.075(3) Uani 1 1 d . . .
H24A H 0.6385 -0.0615 0.1165 0.112 Uiso 1 1 calc R . .
H24B H 0.5261 -0.0710 0.1072 0.112 Uiso 1 1 calc R . .
H24C H 0.5763 -0.0977 0.1493 0.112 Uiso 1 1 calc R . .
C25 C 0.4601(6) 0.0220(5) 0.1614(3) 0.066(2) Uani 1 1 d . . .
H25A H 0.4549 -0.0148 0.1826 0.099 Uiso 1 1 calc R . .
H25B H 0.4118 0.0118 0.1394 0.099 Uiso 1 1 calc R . .
H25C H 0.4500 0.0720 0.1720 0.099 Uiso 1 1 calc R . .
C26 C 0.8157(5) 0.2004(5) 0.2106(2) 0.053(2) Uani 1 1 d . . .
H26 H 0.8050 0.2228 0.1833 0.063 Uiso 1 1 calc R . .
C27 C 0.7801(10) 0.2568(7) 0.2403(4) 0.134(6) Uani 1 1 d . . .
H27A H 0.7145 0.2711 0.2318 0.201 Uiso 1 1 calc R . .
H27B H 0.8208 0.3010 0.2413 0.201 Uiso 1 1 calc R . .
H27C H 0.7822 0.2342 0.2670 0.201 Uiso 1 1 calc R . .
C28 C 0.9240(6) 0.1870(6) 0.2187(3) 0.090(3) Uani 1 1 d . . .
H28A H 0.9580 0.2343 0.2168 0.134 Uiso 1 1 calc R . .
H28B H 0.9454 0.1519 0.1990 0.134 Uiso 1 1 calc R . .
H28C H 0.9373 0.1663 0.2456 0.134 Uiso 1 1 calc R . .
C30 C 0.2859(4) 0.3465(4) 0.10291(18) 0.0300(14) Uani 1 1 d . . .
C31 C 0.2752(4) 0.2805(4) 0.08141(18) 0.0309(14) Uani 1 1 d . . .
C29 C 0.2295(5) 0.4167(4) 0.0923(2) 0.0453(18) Uani 1 1 d . . .
H29B H 0.2697 0.4521 0.0792 0.068 Uiso 1 1 calc R . .
H29C H 0.2087 0.4392 0.1168 0.068 Uiso 1 1 calc R . .
H29A H 0.1737 0.4043 0.0742 0.068 Uiso 1 1 calc R . .
C32 C 0.2062(5) 0.2688(4) 0.0442(2) 0.0444(18) Uani 1 1 d . . .
H32A H 0.1612 0.3104 0.0415 0.067 Uiso 1 1 calc R . .
H32B H 0.1713 0.2221 0.0469 0.067 Uiso 1 1 calc R . .
H32C H 0.2422 0.2663 0.0204 0.067 Uiso 1 1 calc R . .
C33 C 0.3657(4) 0.4109(4) 0.16209(19) 0.0335(15) Uani 1 1 d . . .
C34 C 0.4347(5) 0.4690(4) 0.16020(19) 0.0356(15) Uani 1 1 d . . .
C35 C 0.4346(5) 0.5288(4) 0.1881(2) 0.0470(18) Uani 1 1 d . . .
H35 H 0.4794 0.5679 0.1866 0.056 Uiso 1 1 calc R . .
C36 C 0.3701(6) 0.5312(5) 0.2178(2) 0.059(2) Uani 1 1 d . . .
H36 H 0.3714 0.5715 0.2362 0.071 Uiso 1 1 calc R . .
C37 C 0.3043(5) 0.4738(5) 0.2201(3) 0.062(2) Uani 1 1 d . . .
H37 H 0.2613 0.4751 0.2404 0.074 Uiso 1 1 calc R . .
C38 C 0.3001(5) 0.4132(4) 0.1927(2) 0.0458(18) Uani 1 1 d . . .
C39 C 0.5053(5) 0.4707(4) 0.1278(2) 0.0384(16) Uani 1 1 d . . .
H39 H 0.5013 0.4214 0.1140 0.046 Uiso 1 1 calc R . .
C40 C 0.4791(5) 0.5313(5) 0.0958(2) 0.055(2) Uani 1 1 d . . .
H40A H 0.4817 0.5805 0.1084 0.082 Uiso 1 1 calc R . .
H40B H 0.4147 0.5221 0.0835 0.082 Uiso 1 1 calc R . .
H40C H 0.5244 0.5294 0.0752 0.082 Uiso 1 1 calc R . .
C41 C 0.6102(5) 0.4807(5) 0.1459(2) 0.055(2) Uani 1 1 d . . .
H41A H 0.6176 0.5300 0.1583 0.083 Uiso 1 1 calc R . .
H41B H 0.6534 0.4762 0.1246 0.083 Uiso 1 1 calc R . .
H41C H 0.6253 0.4422 0.1661 0.083 Uiso 1 1 calc R . .
C42 C 0.2270(5) 0.3496(5) 0.1975(2) 0.058(2) Uani 1 1 d . . .
H42 H 0.2180 0.3225 0.1714 0.070 Uiso 1 1 calc R . .
C43 C 0.2646(9) 0.2937(7) 0.2294(3) 0.106(4) Uani 1 1 d . . .
H43A H 0.3243 0.2720 0.2218 0.159 Uiso 1 1 calc R . .
H43B H 0.2176 0.2540 0.2317 0.159 Uiso 1 1 calc R . .
H43C H 0.2760 0.3192 0.2552 0.159 Uiso 1 1 calc R . .
C44 C 0.1285(7) 0.3784(8) 0.2077(3) 0.111(4) Uani 1 1 d . . .
H44A H 0.0821 0.3378 0.2049 0.167 Uiso 1 1 calc R . .
H44B H 0.1081 0.4190 0.1895 0.167 Uiso 1 1 calc R . .
H44C H 0.1329 0.3967 0.2353 0.167 Uiso 1 1 calc R . .
C45 C 0.3167(4) 0.1447(4) 0.08339(19) 0.0324(14) Uani 1 1 d . . .
C46 C 0.2416(5) 0.1077(4) 0.1031(2) 0.0368(15) Uani 1 1 d . . .
C47 C 0.2207(5) 0.0317(4) 0.0937(2) 0.0451(18) Uani 1 1 d . . .
H47 H 0.1702 0.0080 0.1058 0.054 Uiso 1 1 calc R . .
C48 C 0.2726(5) -0.0087(4) 0.0673(2) 0.0462(18) Uani 1 1 d . . .
H48 H 0.2588 -0.0598 0.0624 0.055 Uiso 1 1 calc R . .
C49 C 0.3452(5) 0.0266(4) 0.0481(2) 0.0464(18) Uani 1 1 d . . .
H49 H 0.3808 -0.0011 0.0305 0.056 Uiso 1 1 calc R . .
C50 C 0.3663(4) 0.1038(4) 0.0548(2) 0.0343(15) Uani 1 1 d . . .
C51 C 0.1836(5) 0.1473(4) 0.1338(2) 0.0453(18) Uani 1 1 d . . .
H51 H 0.2071 0.1998 0.1366 0.054 Uiso 1 1 calc R . .
C52 C 0.1973(6) 0.1100(5) 0.1756(2) 0.064(2) Uani 1 1 d . . .
H52A H 0.1772 0.0578 0.1735 0.096 Uiso 1 1 calc R . .
H52B H 0.1587 0.1362 0.1942 0.096 Uiso 1 1 calc R . .
H52C H 0.2645 0.1125 0.1855 0.096 Uiso 1 1 calc R . .
C53 C 0.0759(6) 0.1501(6) 0.1197(3) 0.076(3) Uani 1 1 d . . .
H53A H 0.0674 0.1740 0.0934 0.114 Uiso 1 1 calc R . .
H53B H 0.0420 0.1788 0.1390 0.114 Uiso 1 1 calc R . .
H53C H 0.0504 0.0994 0.1179 0.114 Uiso 1 1 calc R . .
C54 C 0.4389(5) 0.1415(4) 0.0293(2) 0.0418(17) Uani 1 1 d . . .
H54 H 0.4418 0.1955 0.0366 0.050 Uiso 1 1 calc R . .
C55 C 0.4047(6) 0.1360(5) -0.0159(2) 0.062(2) Uani 1 1 d . . .
H55A H 0.4007 0.0835 -0.0238 0.093 Uiso 1 1 calc R . .
H55B H 0.4501 0.1618 -0.0317 0.093 Uiso 1 1 calc R . .
H55C H 0.3419 0.1592 -0.0205 0.093 Uiso 1 1 calc R . .
C56 C 0.5411(5) 0.1089(4) 0.0372(2) 0.0453(18) Uani 1 1 d . . .
H56A H 0.5650 0.1191 0.0649 0.068 Uiso 1 1 calc R . .
H56B H 0.5832 0.1320 0.0190 0.068 Uiso 1 1 calc R . .
H56C H 0.5392 0.0549 0.0327 0.068 Uiso 1 1 calc R . .
C57 C -0.2033(7) 0.6654(6) 0.0934(3) 0.087(3) Uani 1 1 d . . .
H57A H -0.1881 0.6174 0.1068 0.104 Uiso 1 1 calc R . .
H57B H -0.1780 0.6646 0.0667 0.104 Uiso 1 1 calc R . .
C58 C -0.3062(8) 0.6771(7) 0.0893(4) 0.105(4) Uani 1 1 d . . .
H58A H -0.3402 0.6289 0.0900 0.126 Uiso 1 1 calc R . .
H58B H -0.3258 0.7023 0.0637 0.126 Uiso 1 1 calc R . .
C59 C -0.3279(8) 0.7245(7) 0.1237(4) 0.116(5) Uani 1 1 d . . .
H59A H -0.3762 0.7625 0.1151 0.139 Uiso 1 1 calc R . .
H59B H -0.3526 0.6938 0.1451 0.139 Uiso 1 1 calc R . .
C60 C -0.2373(7) 0.7603(7) 0.1381(3) 0.093(3) Uani 1 1 d . . .
H60A H -0.2402 0.8145 0.1327 0.111 Uiso 1 1 calc R . .
H60B H -0.2247 0.7529 0.1673 0.111 Uiso 1 1 calc R . .
C61 C -0.0357(11) 0.6134(9) 0.1855(5) 0.151(5) Uani 1 1 d U . .
H61A H -0.0458 0.5662 0.1706 0.181 Uiso 1 1 calc R . .
H61B H -0.0967 0.6410 0.1844 0.181 Uiso 1 1 calc R . .
C62 C -0.0006(12) 0.5981(10) 0.2279(5) 0.163(5) Uani 1 1 d U . .
H62A H -0.0318 0.6321 0.2461 0.195 Uiso 1 1 calc R . .
H62B H -0.0156 0.5462 0.2351 0.195 Uiso 1 1 calc R . .
C63 C 0.0964(8) 0.6091(7) 0.2316(3) 0.092(3) Uani 1 1 d . . .
H63A H 0.1296 0.5617 0.2385 0.110 Uiso 1 1 calc R . .
H63B H 0.1137 0.6457 0.2531 0.110 Uiso 1 1 calc R . .
C64 C 0.1245(8) 0.6380(7) 0.1920(3) 0.097(4) Uani 1 1 d . . .
H64A H 0.1655 0.6826 0.1959 0.116 Uiso 1 1 calc R . .
H64B H 0.1595 0.5994 0.1780 0.116 Uiso 1 1 calc R . .
C65 C 0.2298(8) 0.8358(6) 0.1523(3) 0.090(3) Uani 1 1 d . . .
H65A H 0.1974 0.8370 0.1774 0.109 Uiso 1 1 calc R . .
H65B H 0.2311 0.8868 0.1412 0.109 Uiso 1 1 calc R . .
C66 C 0.3325(9) 0.8040(8) 0.1599(4) 0.123(4) Uani 1 1 d U . .
H66A H 0.3790 0.8448 0.1653 0.147 Uiso 1 1 calc R . .
H66B H 0.3366 0.7696 0.1830 0.147 Uiso 1 1 calc R . .
C67 C 0.3509(9) 0.7651(9) 0.1240(4) 0.128(3) Uani 1 1 d U . .
H67A H 0.3843 0.7176 0.1304 0.154 Uiso 1 1 calc R . .
H67B H 0.3904 0.7958 0.1073 0.154 Uiso 1 1 calc R . .
C68 C 0.2549(8) 0.7513(8) 0.1030(4) 0.117(3) Uani 1 1 d U . .
H68A H 0.2528 0.7715 0.0755 0.141 Uiso 1 1 calc R . .
H68B H 0.2429 0.6970 0.1012 0.141 Uiso 1 1 calc R . .
C69 C 0.0360(6) 0.8806(5) 0.0432(3) 0.063(2) Uani 1 1 d . . .
H69A H 0.0896 0.8464 0.0395 0.075 Uiso 1 1 calc R . .
H69B H 0.0618 0.9284 0.0541 0.075 Uiso 1 1 calc R . .
C70 C -0.0232(6) 0.8932(5) 0.0034(2) 0.054(2) Uani 1 1 d . . .
H70A H -0.0279 0.8473 -0.0129 0.065 Uiso 1 1 calc R . .
H70B H 0.0035 0.9337 -0.0122 0.065 Uiso 1 1 calc R . .
C71 C -0.1209(6) 0.9152(5) 0.0179(2) 0.057(2) Uani 1 1 d . . .
H71A H -0.1229 0.9689 0.0245 0.068 Uiso 1 1 calc R . .
H71B H -0.1733 0.9036 -0.0026 0.068 Uiso 1 1 calc R . .
C72 C -0.1273(6) 0.8682(6) 0.0547(3) 0.069(3) Uani 1 1 d . . .
H72A H -0.1588 0.8964 0.0753 0.083 Uiso 1 1 calc R . .
H72B H -0.1650 0.8227 0.0481 0.083 Uiso 1 1 calc R . .
C73 C -0.0220(11) 0.9196(7) 0.1675(4) 0.122(4) Uani 1 1 d DU . .
H73A H -0.0691 0.9290 0.1446 0.147 Uiso 1 1 calc R . .
H73B H 0.0398 0.9405 0.1610 0.147 Uiso 1 1 calc R . .
C74 C -0.0519(12) 0.9558(7) 0.2023(3) 0.127(5) Uani 1 1 d D . .
H74A H -0.1148 0.9795 0.1964 0.152 Uiso 1 1 calc R . .
H74B H -0.0055 0.9945 0.2118 0.152 Uiso 1 1 calc R . .
C75 C -0.0576(9) 0.8961(6) 0.2334(3) 0.097(4) Uani 1 1 d . . .
H75A H -0.0155 0.9084 0.2575 0.117 Uiso 1 1 calc R . .
H75B H -0.1236 0.8914 0.2411 0.117 Uiso 1 1 calc R . .
C76 C -0.0266(8) 0.8254(6) 0.2152(3) 0.081(3) Uani 1 1 d . . .
H76A H 0.0334 0.8074 0.2293 0.097 Uiso 1 1 calc R . .
H76B H -0.0758 0.7864 0.2168 0.097 Uiso 1 1 calc R . .
C77 C 0.0227(9) 0.6764(6) 0.0281(3) 0.098(4) Uani 1 1 d D . .
H77A H -0.0362 0.7052 0.0215 0.117 Uiso 1 1 calc R . .
H77B H 0.0772 0.7045 0.0189 0.117 Uiso 1 1 calc R . .
C78 C 0.0160(13) 0.6035(8) 0.0097(5) 0.164(5) Uani 1 1 d DU . .
H78A H 0.0357 0.6040 -0.0179 0.196 Uiso 1 1 calc R . .
H78B H -0.0485 0.5818 0.0100 0.196 Uiso 1 1 calc R . .
C79 C 0.0909(13) 0.5631(10) 0.0398(5) 0.164(5) Uani 1 1 d U . .
H79A H 0.0817 0.5085 0.0384 0.197 Uiso 1 1 calc R . .
H79B H 0.1564 0.5747 0.0331 0.197 Uiso 1 1 calc R . .
C80 C 0.0762(8) 0.5893(5) 0.0782(3) 0.081(3) Uani 1 1 d . . .
H80A H 0.1369 0.5919 0.0951 0.097 Uiso 1 1 calc R . .
H80B H 0.0313 0.5569 0.0913 0.097 Uiso 1 1 calc R . .


_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
Ga2 N3 1.905(5) . ?
Ga2 N4 1.923(5) . ?
Ga2 Ga1 2.4721(11) . ?
Ga1 N1 1.889(5) . ?
Ga1 N2 1.898(5) . ?
Na1 O2 2.337(6) . ?
Na1 O5 2.341(6) . ?
Na1 O6 2.369(6) . ?
Na1 O4 2.389(6) . ?
Na1 O1 2.421(6) . ?
Na1 O3 2.445(7) . ?
O1 C57 1.410(10) . ?
O1 C60 1.437(10) . ?
O2 C61 1.382(14) . ?
O2 C64 1.434(11) . ?
O3 C65 1.387(11) . ?
O3 C68 1.403(12) . ?
O4 C69 1.432(9) . ?
O4 C72 1.450(9) . ?
N1 C2 1.410(8) . ?
N1 C5 1.435(8) . ?
N2 C3 1.415(8) . ?
N2 C17 1.439(8) . ?
N3 C30 1.414(7) . ?
N3 C33 1.419(8) . ?
N4 C45 1.419(8) . ?
N4 C31 1.426(8) . ?
C2 C3 1.365(9) . ?
C2 C1 1.501(9) . ?
C3 C4 1.499(9) . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.398(9) . ?
C5 C6 1.422(9) . ?
O5 C73 1.385(13) . ?
O5 C76 1.424(10) . ?
C6 C7 1.391(9) . ?
C6 C11 1.524(9) . ?
O6 C80 1.421(10) . ?
O6 C77 1.425(10) . ?
C7 C8 1.380(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(9) . ?
C9 H9 0.9300 . ?
C10 C14 1.516(9) . ?
C11 C12 1.510(10) . ?
C11 C13 1.534(9) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.524(9) . ?
C14 C15 1.542(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.402(10) . ?
C17 C22 1.415(10) . ?
C18 C19 1.398(9) . ?
C18 C23 1.512(10) . ?
C19 C20 1.371(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(10) . ?
C21 H21 0.9300 . ?
C22 C26 1.506(10) . ?
C23 C24 1.507(11) . ?
C23 C25 1.531(11) . ?
C23 H23 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 1.503(12) . ?
C26 C28 1.517(11) . ?
C26 H26 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 . ?
C30 C31 1.361(9) . ?
C30 C29 1.488(9) . ?
C31 C32 1.504(8) . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29A 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.403(9) . ?
C33 C38 1.409(9) . ?
C34 C35 1.396(9) . ?
C34 C39 1.501(9) . ?
C35 C36 1.375(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(10) . ?
C37 H37 0.9300 . ?
C38 C42 1.523(10) . ?
C39 C40 1.522(10) . ?
C39 C41 1.531(9) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.502(12) . ?
C42 C44 1.516(12) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C50 1.406(9) . ?
C45 C46 1.424(9) . ?
C46 C47 1.396(9) . ?
C46 C51 1.512(9) . ?
C47 C48 1.369(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.403(9) . ?
C49 H49 0.9300 . ?
C50 C54 1.512(9) . ?
C51 C52 1.520(10) . ?
C51 C53 1.523(10) . ?
C51 H51 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.525(10) . ?
C54 C56 1.527(9) . ?
C54 H54 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.432(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.456(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.448(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.464(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.349(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.480(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.527(15) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.404(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.465(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.502(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.518(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.475(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.401(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.471(14) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.461(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.418(13) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.546(18) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.375(16) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga2 N4 87.2(2) . . ?
N3 Ga2 Ga1 123.62(17) . . ?
N4 Ga2 Ga1 119.41(15) . . ?
N1 Ga1 N2 87.1(2) . . ?
N1 Ga1 Ga2 134.33(16) . . ?
N2 Ga1 Ga2 125.08(16) . . ?
O2 Na1 O5 90.9(2) . . ?
O2 Na1 O6 86.7(2) . . ?
O5 Na1 O6 177.5(2) . . ?
O2 Na1 O4 174.0(2) . . ?
O5 Na1 O4 92.0(2) . . ?
O6 Na1 O4 90.5(2) . . ?
O2 Na1 O1 88.7(2) . . ?
O5 Na1 O1 89.7(2) . . ?
O6 Na1 O1 90.9(2) . . ?
O4 Na1 O1 86.1(2) . . ?
O2 Na1 O3 92.9(3) . . ?
O5 Na1 O3 90.8(2) . . ?
O6 Na1 O3 88.7(2) . . ?
O4 Na1 O3 92.2(2) . . ?
O1 Na1 O3 178.3(3) . . ?
C57 O1 C60 107.6(7) . . ?
C57 O1 Na1 123.3(5) . . ?
C60 O1 Na1 128.9(5) . . ?
C61 O2 C64 106.0(9) . . ?
C61 O2 Na1 126.8(8) . . ?
C64 O2 Na1 126.5(6) . . ?
C65 O3 C68 107.3(8) . . ?
C65 O3 Na1 124.6(6) . . ?
C68 O3 Na1 127.7(7) . . ?
C69 O4 C72 107.8(6) . . ?
C69 O4 Na1 126.4(5) . . ?
C72 O4 Na1 124.6(5) . . ?
C2 N1 C5 119.3(5) . . ?
C2 N1 Ga1 110.4(4) . . ?
C5 N1 Ga1 127.9(4) . . ?
C3 N2 C17 117.8(5) . . ?
C3 N2 Ga1 110.1(4) . . ?
C17 N2 Ga1 130.2(4) . . ?
C30 N3 C33 118.8(5) . . ?
C30 N3 Ga2 110.0(4) . . ?
C33 N3 Ga2 129.5(4) . . ?
C45 N4 C31 119.5(5) . . ?
C45 N4 Ga2 126.7(4) . . ?
C31 N4 Ga2 109.2(4) . . ?
C3 C2 N1 116.3(5) . . ?
C3 C2 C1 124.2(6) . . ?
N1 C2 C1 119.2(6) . . ?
C2 C3 N2 116.0(5) . . ?
C2 C3 C4 124.6(6) . . ?
N2 C3 C4 119.2(5) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
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 119.5(6) . . ?
C10 C5 N1 120.3(6) . . ?
C6 C5 N1 120.2(6) . . ?
C73 O5 C76 108.9(8) . . ?
C73 O5 Na1 123.7(6) . . ?
C76 O5 Na1 127.2(6) . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 C11 119.3(6) . . ?
C5 C6 C11 122.2(6) . . ?
C80 O6 C77 109.6(7) . . ?
C80 O6 Na1 125.7(5) . . ?
C77 O6 Na1 124.5(6) . . ?
C8 C7 C6 122.1(7) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.9(7) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 119.3(6) . . ?
C9 C10 C14 118.9(6) . . ?
C5 C10 C14 121.7(6) . . ?
C12 C11 C6 110.8(6) . . ?
C12 C11 C13 110.2(6) . . ?
C6 C11 C13 111.8(6) . . ?
C12 C11 H11 107.9 . . ?
C6 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
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 113.7(6) . . ?
C10 C14 C15 109.3(6) . . ?
C16 C14 C15 110.5(6) . . ?
C10 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.4(6) . . ?
C18 C17 N2 120.5(6) . . ?
C22 C17 N2 119.1(6) . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 C23 119.4(7) . . ?
C17 C18 C23 121.9(6) . . ?
C20 C19 C18 121.7(8) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.3(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.6(8) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.3(7) . . ?
C21 C22 C26 119.2(7) . . ?
C17 C22 C26 122.5(6) . . ?
C24 C23 C18 113.7(7) . . ?
C24 C23 C25 110.0(7) . . ?
C18 C23 C25 109.7(6) . . ?
C24 C23 H23 107.7 . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 111.3(7) . . ?
C27 C26 C28 111.0(9) . . ?
C22 C26 C28 112.4(7) . . ?
C27 C26 H26 107.3 . . ?
C22 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 N3 117.0(5) . . ?
C31 C30 C29 123.7(6) . . ?
N3 C30 C29 118.8(6) . . ?
C30 C31 N4 116.5(5) . . ?
C30 C31 C32 125.1(6) . . ?
N4 C31 C32 118.0(5) . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
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 . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 N3 120.2(6) . . ?
C38 C33 N3 120.5(6) . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 C39 119.1(6) . . ?
C33 C34 C39 121.9(6) . . ?
C36 C35 C34 121.7(7) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 119.2(7) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.7(7) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 119.2(7) . . ?
C37 C38 C42 119.3(7) . . ?
C33 C38 C42 121.5(7) . . ?
C34 C39 C40 111.9(6) . . ?
C34 C39 C41 112.1(6) . . ?
C40 C39 C41 110.6(6) . . ?
C34 C39 H39 107.3 . . ?
C40 C39 H39 107.3 . . ?
C41 C39 H39 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 109.2(8) . . ?
C43 C42 C38 111.0(7) . . ?
C44 C42 C38 113.1(8) . . ?
C43 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C38 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 N4 120.4(6) . . ?
C50 C45 C46 118.9(6) . . ?
N4 C45 C46 120.7(6) . . ?
C47 C46 C45 118.9(6) . . ?
C47 C46 C51 118.5(6) . . ?
C45 C46 C51 122.6(6) . . ?
C48 C47 C46 121.8(7) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 121.1(7) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 119.6(6) . . ?
C49 C50 C54 118.5(6) . . ?
C45 C50 C54 121.9(6) . . ?
C46 C51 C52 111.8(6) . . ?
C46 C51 C53 111.7(6) . . ?
C52 C51 C53 109.6(6) . . ?
C46 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 110.2(6) . . ?
C50 C54 C56 112.7(6) . . ?
C55 C54 C56 110.5(6) . . ?
C50 C54 H54 107.7 . . ?
C55 C54 H54 107.7 . . ?
C56 C54 H54 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C58 107.6(8) . . ?
O1 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O1 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 C59 105.9(9) . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
C59 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 106.1(9) . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C58 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
O1 C60 C59 107.5(8) . . ?
O1 C60 H60A 110.2 . . ?
C59 C60 H60A 110.2 . . ?
O1 C60 H60B 110.2 . . ?
C59 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
O2 C61 C62 106.5(12) . . ?
O2 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O2 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C63 C62 C61 108.0(13) . . ?
C63 C62 H62A 110.1 . . ?
C61 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 C64 107.5(10) . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
O2 C64 C63 105.3(9) . . ?
O2 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O2 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
O3 C65 C66 104.7(9) . . ?
O3 C65 H65A 110.8 . . ?
C66 C65 H65A 110.8 . . ?
O3 C65 H65B 110.8 . . ?
C66 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C67 C66 C65 105.7(11) . . ?
C67 C66 H66A 110.6 . . ?
C65 C66 H66A 110.6 . . ?
C67 C66 H66B 110.6 . . ?
C65 C66 H66B 110.6 . . ?
H66A C66 H66B 108.7 . . ?
C66 C67 C68 105.0(11) . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
C68 C67 H67B 110.8 . . ?
H67A C67 H67B 108.8 . . ?
O3 C68 C67 109.9(10) . . ?
O3 C68 H68A 109.7 . . ?
C67 C68 H68A 109.7 . . ?
O3 C68 H68B 109.7 . . ?
C67 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
O4 C69 C70 105.6(6) . . ?
O4 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O4 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.7 . . ?
C69 C70 C71 101.5(7) . . ?
C69 C70 H70A 111.5 . . ?
C71 C70 H70A 111.5 . . ?
C69 C70 H70B 111.5 . . ?
C71 C70 H70B 111.5 . . ?
H70A C70 H70B 109.3 . . ?
C72 C71 C70 103.2(7) . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
C70 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
O4 C72 C71 107.8(7) . . ?
O4 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
O4 C72 H72B 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
O5 C73 C74 111.1(10) . . ?
O5 C73 H73A 109.4 . . ?
C74 C73 H73A 109.4 . . ?
O5 C73 H73B 109.4 . . ?
C74 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 106.1(10) . . ?
C73 C74 H74A 110.5 . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
C75 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C76 C75 C74 106.9(8) . . ?
C76 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
C76 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
O5 C76 C75 106.5(8) . . ?
O5 C76 H76A 110.4 . . ?
C75 C76 H76A 110.4 . . ?
O5 C76 H76B 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
C78 C77 O6 105.8(10) . . ?
C78 C77 H77A 110.6 . . ?
O6 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
O6 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
C77 C78 C79 97.2(12) . . ?
C77 C78 H78A 112.3 . . ?
C79 C78 H78A 112.3 . . ?
C77 C78 H78B 112.3 . . ?
C79 C78 H78B 112.3 . . ?
H78A C78 H78B 109.9 . . ?
C80 C79 C78 107.0(12) . . ?
C80 C79 H79A 110.3 . . ?
C78 C79 H79A 110.3 . . ?
C80 C79 H79B 110.3 . . ?
C78 C79 H79B 110.3 . . ?
H79A C79 H79B 108.6 . . ?
C79 C80 O6 103.7(10) . . ?
C79 C80 H80A 111.0 . . ?
O6 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
O6 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.933
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.092
_chemical_properties_physical    'Air-sensitive, 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_4
_database_code_depnum_ccdc_archive 'CCDC 1041745'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H48 Cl6 Ga2 N2'
_chemical_formula_weight         848.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.0388(10)
_cell_length_b                   13.9068(12)
_cell_length_c                   12.7141(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9680(10)
_cell_angle_gamma                90.00
_cell_volume                     2046.5(3)
_cell_formula_units_Z            2
_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          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_process_details   ?

_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 detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13599
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7029
_reflns_number_gt                6710
_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)+(0.0009P)²+0.7600P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_number_reflns         7029
_refine_ls_number_parameters     405
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.92944(2) 0.13978(2) 0.79315(2) 0.02588(8) Uani 1 1 d . . .
Ga2 Ga 0.52629(3) 0.19021(2) 0.34470(2) 0.02809(8) Uani 1 1 d . . .
Cl1 Cl 1.02125(7) 0.10388(6) 0.95520(6) 0.04198(19) Uani 1 1 d . . .
Cl2 Cl 0.99361(8) 0.25342(7) 0.71622(9) 0.0535(2) Uani 1 1 d . . .
Cl3 Cl 0.68575(6) 0.18596(7) 0.47913(6) 0.04194(18) Uani 1 1 d . . .
Cl4 Cl 0.53970(10) 0.07723(7) 0.23242(8) 0.0593(3) Uani 1 1 d . . .
Cl5 Cl 0.51413(10) 0.32847(7) 0.26436(8) 0.0594(3) Uani 1 1 d . . .
Cl6 Cl 0.38180(7) 0.16803(6) 0.41256(6) 0.0433(2) Uani 1 1 d . . .
N1 N 0.8819(2) 0.02701(16) 0.69475(17) 0.0245(5) Uani 1 1 d . . .
N2 N 0.76168(18) 0.14681(17) 0.77800(15) 0.0209(4) Uani 1 1 d . . .
C2 C 0.7725(2) 0.0169(2) 0.6598(2) 0.0247(6) Uani 1 1 d . . .
C3 C 0.7021(2) 0.0866(2) 0.70849(19) 0.0218(6) Uani 1 1 d . . .
C1 C 0.7124(3) -0.0586(2) 0.5832(2) 0.0368(7) Uani 1 1 d . . .
H1C H 0.7683 -0.0989 0.5637 0.055 Uiso 1 1 calc R . .
H1A H 0.6638 -0.0291 0.5185 0.055 Uiso 1 1 calc R . .
H1B H 0.6659 -0.0968 0.6176 0.055 Uiso 1 1 calc R . .
C4 C 0.5746(2) 0.0765(2) 0.6801(2) 0.0280(6) Uani 1 1 d . . .
H4A H 0.5434 0.1248 0.7177 0.042 Uiso 1 1 calc R . .
H4B H 0.5552 0.0139 0.7015 0.042 Uiso 1 1 calc R . .
H4C H 0.5428 0.0842 0.6026 0.042 Uiso 1 1 calc R . .
C5 C 0.9651(3) -0.0392(2) 0.6702(2) 0.0318(7) Uani 1 1 d . . .
C6 C 1.0068(3) -0.0218(3) 0.5793(3) 0.0464(9) Uani 1 1 d . . .
C7 C 1.0906(4) -0.0863(4) 0.5646(4) 0.0674(13) Uani 1 1 d . . .
H7 H 1.1200 -0.0789 0.5047 0.081 Uiso 1 1 calc R . .
C8 C 1.1304(4) -0.1603(3) 0.6368(4) 0.0710(13) Uani 1 1 d . . .
H8 H 1.1867 -0.2015 0.6250 0.085 Uiso 1 1 calc R . .
C9 C 1.0889(4) -0.1749(3) 0.7261(4) 0.0569(10) Uani 1 1 d . . .
H9 H 1.1179 -0.2252 0.7741 0.068 Uiso 1 1 calc R . .
C10 C 1.0036(3) -0.1148(2) 0.7449(3) 0.0386(8) Uani 1 1 d . . .
C11 C 0.9635(3) 0.0594(3) 0.4986(3) 0.0559(11) Uani 1 1 d . . .
H11 H 0.9125 0.0997 0.5283 0.067 Uiso 1 1 calc R . .
C12 C 0.8912(5) 0.0196(5) 0.3879(3) 0.0948(19) Uani 1 1 d . . .
H12A H 0.9414 -0.0103 0.3505 0.142 Uiso 1 1 calc R . .
H12B H 0.8499 0.0713 0.3441 0.142 Uiso 1 1 calc R . .
H12C H 0.8372 -0.0270 0.3999 0.142 Uiso 1 1 calc R . .
C13 C 1.0623(4) 0.1227(4) 0.4852(3) 0.0736(14) Uani 1 1 d . . .
H13A H 1.1034 0.1487 0.5550 0.110 Uiso 1 1 calc R . .
H13B H 1.0315 0.1744 0.4357 0.110 Uiso 1 1 calc R . .
H13C H 1.1140 0.0850 0.4565 0.110 Uiso 1 1 calc R . .
C14 C 0.9543(3) -0.1359(2) 0.8403(3) 0.0417(8) Uani 1 1 d . . .
H14 H 0.9089 -0.0798 0.8503 0.050 Uiso 1 1 calc R . .
C15 C 1.0486(3) -0.1521(3) 0.9475(3) 0.0534(10) Uani 1 1 d . . .
H15A H 1.0881 -0.2113 0.9432 0.080 Uiso 1 1 calc R . .
H15B H 1.0140 -0.1554 1.0071 0.080 Uiso 1 1 calc R . .
H15C H 1.1026 -0.0998 0.9594 0.080 Uiso 1 1 calc R . .
C16 C 0.8727(4) -0.2223(3) 0.8151(4) 0.0714(14) Uani 1 1 d . . .
H16A H 0.8137 -0.2110 0.7481 0.107 Uiso 1 1 calc R . .
H16B H 0.8376 -0.2312 0.8736 0.107 Uiso 1 1 calc R . .
H16C H 0.9156 -0.2789 0.8076 0.107 Uiso 1 1 calc R . .
C17 C 0.7102(2) 0.2066(2) 0.8463(2) 0.0234(6) Uani 1 1 d . . .
C18 C 0.6854(3) 0.3033(2) 0.8173(2) 0.0284(6) Uani 1 1 d . . .
C19 C 0.6368(3) 0.3572(2) 0.8858(3) 0.0374(7) Uani 1 1 d . . .
H19 H 0.6166 0.4209 0.8680 0.045 Uiso 1 1 calc R . .
C20 C 0.6176(3) 0.3184(2) 0.9795(3) 0.0384(8) Uani 1 1 d . . .
H20 H 0.5867 0.3563 1.0247 0.046 Uiso 1 1 calc R . .
C21 C 0.6446(3) 0.2232(2) 1.0059(2) 0.0336(7) Uani 1 1 d . . .
H21 H 0.6306 0.1976 1.0686 0.040 Uiso 1 1 calc R . .
C22 C 0.6923(2) 0.16517(19) 0.9409(2) 0.0268(6) Uani 1 1 d . . .
C23 C 0.7193(3) 0.0600(2) 0.9729(2) 0.0308(7) Uani 1 1 d . . .
H23 H 0.7597 0.0321 0.9230 0.037 Uiso 1 1 calc R . .
C24 C 0.7981(3) 0.0513(3) 1.0902(3) 0.0457(8) Uani 1 1 d . . .
H24A H 0.8646 0.0917 1.0984 0.069 Uiso 1 1 calc R . .
H24B H 0.8225 -0.0143 1.1046 0.069 Uiso 1 1 calc R . .
H24C H 0.7566 0.0711 1.1410 0.069 Uiso 1 1 calc R . .
C25 C 0.6082(3) 0.0024(3) 0.9623(3) 0.0409(8) Uani 1 1 d . . .
H25A H 0.5702 0.0257 1.0145 0.061 Uiso 1 1 calc R . .
H25B H 0.6269 -0.0643 0.9760 0.061 Uiso 1 1 calc R . .
H25C H 0.5579 0.0099 0.8897 0.061 Uiso 1 1 calc R . .
C26 C 0.7059(3) 0.3484(2) 0.7157(2) 0.0351(7) Uani 1 1 d . . .
H26 H 0.7482 0.3018 0.6836 0.042 Uiso 1 1 calc R . .
C27 C 0.5918(3) 0.3708(3) 0.6303(3) 0.0488(9) Uani 1 1 d . . .
H27A H 0.5471 0.3129 0.6122 0.073 Uiso 1 1 calc R . .
H27B H 0.6075 0.3963 0.5657 0.073 Uiso 1 1 calc R . .
H27C H 0.5492 0.4173 0.6594 0.073 Uiso 1 1 calc R . .
C28 C 0.7797(4) 0.4391(3) 0.7437(3) 0.0513(9) Uani 1 1 d . . .
H28A H 0.7398 0.4861 0.7750 0.077 Uiso 1 1 calc R . .
H28B H 0.7937 0.4647 0.6783 0.077 Uiso 1 1 calc R . .
H28C H 0.8521 0.4236 0.7953 0.077 Uiso 1 1 calc R . .
C29 C 0.3048(3) 0.0819(5) 0.9265(5) 0.126(3) Uani 1 1 d G . .
H29 H 0.3012 0.0385 0.9811 0.152 Uiso 1 1 calc R . .
C30 C 0.3198(3) 0.1793(5) 0.9503(3) 0.142(3) Uani 1 1 d G . .
H30 H 0.3262 0.2012 1.0208 0.170 Uiso 1 1 calc R . .
C31 C 0.3253(3) 0.2442(3) 0.8687(5) 0.122(3) Uani 1 1 d G . .
H31 H 0.3353 0.3094 0.8846 0.146 Uiso 1 1 calc R . .
C32 C 0.3157(3) 0.2116(3) 0.7632(4) 0.0844(17) Uani 1 1 d G . .
C33 C 0.3007(3) 0.1141(3) 0.7394(4) 0.107(2) Uani 1 1 d G . .
H33 H 0.2944 0.0922 0.6688 0.128 Uiso 1 1 calc R . .
C34 C 0.2953(3) 0.0492(2) 0.8210(6) 0.113(3) Uani 1 1 d G . .
H34 H 0.2853 -0.0160 0.8051 0.135 Uiso 1 1 calc R . .
C35 C 0.3131(7) 0.2819(8) 0.6810(8) 0.182(5) Uani 1 1 d . . .
H35A H 0.3568 0.2593 0.6332 0.273 Uiso 1 1 calc R . .
H35B H 0.3461 0.3408 0.7150 0.273 Uiso 1 1 calc R . .
H35C H 0.2345 0.2930 0.6395 0.273 Uiso 1 1 calc R . .


_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 1.978(2) . ?
Ga1 N1 1.990(2) . ?
Ga1 Cl1 2.1126(8) . ?
Ga1 Cl2 2.1135(9) . ?
Ga2 Cl4 2.1585(9) . ?
Ga2 Cl5 2.1632(9) . ?
Ga2 Cl6 2.1660(8) . ?
Ga2 Cl3 2.1920(8) . ?
N1 C2 1.276(4) . ?
N1 C5 1.456(4) . ?
N2 C3 1.284(4) . ?
N2 C17 1.459(3) . ?
C2 C1 1.479(4) . ?
C2 C3 1.527(4) . ?
C3 C4 1.483(4) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.402(4) . ?
C5 C10 1.407(5) . ?
C6 C7 1.400(5) . ?
C6 C11 1.519(5) . ?
C7 C8 1.374(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(5) . ?
C9 H9 0.9300 . ?
C10 C14 1.519(5) . ?
C11 C13 1.527(6) . ?
C11 C12 1.540(6) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.529(5) . ?
C14 C15 1.532(5) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.402(4) . ?
C17 C18 1.404(4) . ?
C18 C19 1.394(4) . ?
C18 C26 1.516(4) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.530(4) . ?
C23 C25 1.532(5) . ?
C23 C24 1.537(4) . ?
C23 H23 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 C28 1.529(5) . ?
C26 C27 1.530(5) . ?
C26 H26 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 1.3900 . ?
C29 C34 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 C35 1.425(8) . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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 82.43(10) . . ?
N2 Ga1 Cl1 110.67(6) . . ?
N1 Ga1 Cl1 114.19(7) . . ?
N2 Ga1 Cl2 114.30(7) . . ?
N1 Ga1 Cl2 112.15(7) . . ?
Cl1 Ga1 Cl2 117.92(4) . . ?
Cl4 Ga2 Cl5 110.02(4) . . ?
Cl4 Ga2 Cl6 111.97(4) . . ?
Cl5 Ga2 Cl6 110.93(4) . . ?
Cl4 Ga2 Cl3 106.70(4) . . ?
Cl5 Ga2 Cl3 108.85(4) . . ?
Cl6 Ga2 Cl3 108.22(3) . . ?
C2 N1 C5 124.1(2) . . ?
C2 N1 Ga1 113.36(19) . . ?
C5 N1 Ga1 122.48(19) . . ?
C3 N2 C17 122.2(2) . . ?
C3 N2 Ga1 113.40(18) . . ?
C17 N2 Ga1 124.07(17) . . ?
N1 C2 C1 125.4(3) . . ?
N1 C2 C3 115.1(2) . . ?
C1 C2 C3 119.5(3) . . ?
N2 C3 C4 125.1(2) . . ?
N2 C3 C2 115.2(2) . . ?
C4 C3 C2 119.6(2) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
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 . . ?
C6 C5 C10 124.0(3) . . ?
C6 C5 N1 119.4(3) . . ?
C10 C5 N1 116.5(3) . . ?
C7 C6 C5 115.7(4) . . ?
C7 C6 C11 120.8(3) . . ?
C5 C6 C11 123.4(3) . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 117.0(3) . . ?
C9 C10 C14 119.3(3) . . ?
C5 C10 C14 123.7(3) . . ?
C6 C11 C13 111.8(3) . . ?
C6 C11 C12 110.7(4) . . ?
C13 C11 C12 111.5(3) . . ?
C6 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.7(3) . . ?
C10 C14 C15 112.4(3) . . ?
C16 C14 C15 110.3(3) . . ?
C10 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
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 123.2(2) . . ?
C22 C17 N2 117.8(2) . . ?
C18 C17 N2 118.9(2) . . ?
C19 C18 C17 116.5(3) . . ?
C19 C18 C26 120.3(3) . . ?
C17 C18 C26 123.2(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 117.2(3) . . ?
C21 C22 C23 119.4(2) . . ?
C17 C22 C23 123.4(2) . . ?
C22 C23 C25 111.1(3) . . ?
C22 C23 C24 111.3(3) . . ?
C25 C23 C24 109.6(3) . . ?
C22 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C18 C26 C28 111.3(3) . . ?
C18 C26 C27 111.4(3) . . ?
C28 C26 C27 110.4(3) . . ?
C18 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
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 C34 120.0 . . ?
C30 C29 H29 120.0 . . ?
C34 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 117.5(6) . . ?
C33 C32 C35 122.3(6) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.048
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
