# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_gal1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 Ga N5 O3, Cl O4, C H4 O'
_chemical_formula_sum            'C27 H37 Cl Ga N5 O8'
_chemical_formula_weight         664.79

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.3515(2)
_cell_length_b                   9.8243(3)
_cell_length_c                   18.2097(5)
_cell_angle_alpha                78.3470(10)
_cell_angle_beta                 80.9430(10)
_cell_angle_gamma                86.333(2)
_cell_volume                     1444.23(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4909
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.40

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15192
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5017
_reflns_number_gt                3630
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2005)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2005)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5017
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.37336(4) 0.35503(4) 0.25208(2) 0.01376(14) Uani 1 1 d . . .
Cl1 Cl 0.15069(10) 0.14980(8) 0.60143(5) 0.0183(2) Uani 1 1 d . . .
O2 O 0.4156(3) 0.5033(2) 0.16727(14) 0.0159(6) Uani 1 1 d . . .
O1 O 0.5585(3) 0.2489(2) 0.21693(14) 0.0158(6) Uani 1 1 d . . .
O3 O 0.2205(3) 0.2093(2) 0.06983(15) 0.0225(6) Uani 1 1 d . . .
O4 O 0.3255(3) 0.1540(3) 0.59082(15) 0.0246(6) Uani 1 1 d . . .
O5 O 0.0861(3) 0.2789(3) 0.56198(16) 0.0283(7) Uani 1 1 d . . .
O6 O 0.1054(3) 0.0364(3) 0.57098(17) 0.0322(7) Uani 1 1 d . . .
O7 O 0.0879(3) 0.1312(3) 0.68041(15) 0.0309(7) Uani 1 1 d . . .
O8 O 0.8651(3) 0.3637(3) 0.20661(17) 0.0297(7) Uani 1 1 d . . .
H8 H 0.8672 0.3012 0.1840 0.036 Uiso 1 1 d R . .
N3 N 0.1912(3) 0.4727(3) 0.29979(17) 0.0158(7) Uani 1 1 d . . .
N2 N 0.2633(3) 0.1943(3) 0.34401(17) 0.0166(7) Uani 1 1 d . . .
N1 N 0.2244(3) 0.2590(3) 0.19339(17) 0.0158(7) Uani 1 1 d . . .
H1A H 0.1395 0.3219 0.1853 0.019 Uiso 1 1 d R . .
N4 N 0.5174(3) 0.4072(3) 0.32628(17) 0.0158(7) Uani 1 1 d . . .
N5 N 0.5768(3) 0.3052(3) 0.37971(17) 0.0159(7) Uani 1 1 d . . .
C18 C 0.3150(4) 0.6065(3) 0.1422(2) 0.0160(8) Uani 1 1 d . . .
C17 C 0.3365(4) 0.6694(3) 0.0650(2) 0.0168(8) Uani 1 1 d . . .
H17 H 0.4188 0.6332 0.0312 0.020 Uiso 1 1 calc R . .
C16 C 0.2421(4) 0.7818(4) 0.0369(2) 0.0203(9) Uani 1 1 d . . .
H16 H 0.2577 0.8199 -0.0158 0.024 Uiso 1 1 calc R . .
C15 C 0.1227(4) 0.8405(4) 0.0857(2) 0.0216(9) Uani 1 1 d . . .
H15 H 0.0605 0.9208 0.0669 0.026 Uiso 1 1 calc R . .
C14 C 0.0978(4) 0.7795(4) 0.1612(2) 0.0203(9) Uani 1 1 d . . .
H14 H 0.0178 0.8192 0.1945 0.024 Uiso 1 1 calc R . .
C13 C 0.1871(4) 0.6599(3) 0.1908(2) 0.0164(8) Uani 1 1 d . . .
C12 C 0.1367(4) 0.5924(4) 0.2675(2) 0.0191(9) Uani 1 1 d . . .
H12 H 0.0566 0.6395 0.2973 0.023 Uiso 1 1 calc R . .
C11 C 0.1233(4) 0.4074(3) 0.3766(2) 0.0203(9) Uani 1 1 d . . .
H11A H 0.0169 0.4518 0.3921 0.024 Uiso 1 1 calc R . .
H11B H 0.1971 0.4163 0.4128 0.024 Uiso 1 1 calc R . .
C10 C 0.1039(4) 0.2551(4) 0.3752(2) 0.0195(8) Uani 1 1 d . . .
H10A H 0.0674 0.2036 0.4272 0.023 Uiso 1 1 calc R . .
H10B H 0.0210 0.2468 0.3432 0.023 Uiso 1 1 calc R . .
C9 C 0.2401(4) 0.0765(3) 0.3079(2) 0.0170(8) Uani 1 1 d . . .
H9B H 0.1729 0.0065 0.3446 0.020 Uiso 1 1 calc R . .
H9A H 0.3467 0.0317 0.2932 0.020 Uiso 1 1 calc R . .
C8 C 0.1576(4) 0.1258(3) 0.2382(2) 0.0187(8) Uani 1 1 d . . .
H8A H 0.1737 0.0543 0.2062 0.022 Uiso 1 1 calc R . .
H8B H 0.0396 0.1387 0.2540 0.022 Uiso 1 1 calc R . .
C7 C 0.3188(4) 0.2456(4) 0.1187(2) 0.0186(8) Uani 1 1 d . . .
H7 H 0.3689 0.3366 0.0943 0.022 Uiso 1 1 calc R . .
C6 C 0.4528(4) 0.1348(4) 0.1297(2) 0.0166(8) Uani 1 1 d . . .
C5 C 0.4651(4) 0.0224(4) 0.0938(2) 0.0200(9) Uani 1 1 d . . .
H5 H 0.3888 0.0148 0.0614 0.024 Uiso 1 1 calc R . .
C4 C 0.5860(4) -0.0791(4) 0.1043(2) 0.0233(9) Uani 1 1 d . . .
H4 H 0.5930 -0.1554 0.0790 0.028 Uiso 1 1 calc R . .
C3 C 0.6963(4) -0.0691(4) 0.1515(2) 0.0207(9) Uani 1 1 d . . .
H3 H 0.7795 -0.1389 0.1589 0.025 Uiso 1 1 calc R . .
C2 C 0.6867(4) 0.0417(4) 0.1878(2) 0.0196(9) Uani 1 1 d . . .
H2 H 0.7644 0.0483 0.2197 0.023 Uiso 1 1 calc R . .
C1 C 0.5639(4) 0.1449(3) 0.1785(2) 0.0158(8) Uani 1 1 d . . .
C19 C 0.3572(4) 0.1428(4) 0.4088(2) 0.0198(8) Uani 1 1 d . . .
H19A H 0.3360 0.0432 0.4288 0.024 Uiso 1 1 calc R . .
H19B H 0.3178 0.1942 0.4500 0.024 Uiso 1 1 calc R . .
C20 C 0.5391(4) 0.1600(3) 0.3866(2) 0.0176(8) Uani 1 1 d . . .
H20A H 0.5970 0.1009 0.4255 0.021 Uiso 1 1 calc R . .
H20B H 0.5755 0.1302 0.3377 0.021 Uiso 1 1 calc R . .
C21 C 0.6470(4) 0.3610(4) 0.4279(2) 0.0185(8) Uani 1 1 d . . .
C22 C 0.6352(4) 0.5035(4) 0.4042(2) 0.0194(9) Uani 1 1 d . . .
H22 H 0.6755 0.5715 0.4264 0.023 Uiso 1 1 calc R . .
C23 C 0.5526(4) 0.5288(3) 0.3413(2) 0.0172(8) Uani 1 1 d . . .
C24 C 0.7119(4) 0.2763(4) 0.4951(2) 0.0212(9) Uani 1 1 d . . .
H24A H 0.6215 0.2433 0.5347 0.032 Uiso 1 1 calc R . .
H24B H 0.7811 0.3335 0.5145 0.032 Uiso 1 1 calc R . .
H24C H 0.7757 0.1964 0.4802 0.032 Uiso 1 1 calc R . .
C25 C 0.5068(5) 0.6666(3) 0.2962(2) 0.0229(9) Uani 1 1 d . . .
H25A H 0.5131 0.6596 0.2429 0.034 Uiso 1 1 calc R . .
H25B H 0.5815 0.7366 0.3004 0.034 Uiso 1 1 calc R . .
H25C H 0.3958 0.6938 0.3157 0.034 Uiso 1 1 calc R . .
C26 C 0.1216(5) 0.3219(4) 0.0369(3) 0.0358(11) Uani 1 1 d . . .
H26A H 0.0367 0.3465 0.0761 0.054 Uiso 1 1 calc R . .
H26B H 0.0714 0.2939 -0.0027 0.054 Uiso 1 1 calc R . .
H26C H 0.1887 0.4024 0.0146 0.054 Uiso 1 1 calc R . .
C27 C 0.8304(5) 0.5050(4) 0.1744(3) 0.0369(11) Uani 1 1 d . . .
H27A H 0.8093 0.5595 0.2146 0.055 Uiso 1 1 calc R . .
H27B H 0.7346 0.5105 0.1489 0.055 Uiso 1 1 calc R . .
H27C H 0.9234 0.5422 0.1376 0.055 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.902(2) . ?
Ga1 O1 1.908(2) . ?
Ga1 N3 2.042(3) . ?
Ga1 N4 2.099(3) . ?
Ga1 N1 2.135(3) . ?
Ga1 N2 2.185(3) . ?
Cl1 O7 1.430(3) . ?
Cl1 O6 1.436(3) . ?
Cl1 O5 1.443(3) . ?
Cl1 O4 1.445(3) . ?
O2 C18 1.329(4) . ?
O1 C1 1.345(4) . ?
O3 C7 1.410(4) . ?
O3 C26 1.427(4) . ?
O8 C27 1.424(5) . ?
O8 H8 0.8027 . ?
N3 C12 1.293(4) . ?
N3 C11 1.458(5) . ?
N2 C9 1.478(4) . ?
N2 C10 1.500(4) . ?
N2 C19 1.504(4) . ?
N1 C8 1.485(4) . ?
N1 C7 1.487(5) . ?
N1 H1A 0.9200 . ?
N4 C23 1.339(4) . ?
N4 N5 1.375(4) . ?
N5 C21 1.347(4) . ?
N5 C20 1.457(4) . ?
C18 C17 1.405(5) . ?
C18 C13 1.420(5) . ?
C17 C16 1.374(5) . ?
C17 H17 0.9500 . ?
C16 C15 1.404(5) . ?
C16 H16 0.9500 . ?
C15 C14 1.372(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.410(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.430(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 C8 1.519(5) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.518(5) . ?
C7 H7 1.0000 . ?
C6 C5 1.383(5) . ?
C6 C1 1.403(5) . ?
C5 C4 1.380(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.376(5) . ?
C4 H4 0.9500 . ?
C3 C2 1.376(5) . ?
C3 H3 0.9500 . ?
C2 C1 1.400(5) . ?
C2 H2 0.9500 . ?
C19 C20 1.520(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.381(5) . ?
C21 C24 1.490(5) . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C23 C25 1.496(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O2 Ga1 O1 92.20(10) . . ?
O2 Ga1 N3 89.95(11) . . ?
O1 Ga1 N3 172.86(11) . . ?
O2 Ga1 N4 101.14(11) . . ?
O1 Ga1 N4 85.86(10) . . ?
N3 Ga1 N4 87.04(11) . . ?
O2 Ga1 N1 91.10(11) . . ?
O1 Ga1 N1 90.77(10) . . ?
N3 Ga1 N1 96.00(11) . . ?
N4 Ga1 N1 167.40(11) . . ?
O2 Ga1 N2 165.87(10) . . ?
O1 Ga1 N2 98.12(10) . . ?
N3 Ga1 N2 80.99(11) . . ?
N4 Ga1 N2 89.26(11) . . ?
N1 Ga1 N2 79.19(11) . . ?
O7 Cl1 O6 109.84(17) . . ?
O7 Cl1 O5 109.41(16) . . ?
O6 Cl1 O5 109.56(17) . . ?
O7 Cl1 O4 109.93(17) . . ?
O6 Cl1 O4 108.96(15) . . ?
O5 Cl1 O4 109.13(16) . . ?
C18 O2 Ga1 128.0(2) . . ?
C1 O1 Ga1 128.1(2) . . ?
C7 O3 C26 114.0(3) . . ?
C27 O8 H8 123.4 . . ?
C12 N3 C11 121.4(3) . . ?
C12 N3 Ga1 125.7(3) . . ?
C11 N3 Ga1 112.9(2) . . ?
C9 N2 C10 111.3(3) . . ?
C9 N2 C19 108.9(3) . . ?
C10 N2 C19 107.9(3) . . ?
C9 N2 Ga1 105.4(2) . . ?
C10 N2 Ga1 106.3(2) . . ?
C19 N2 Ga1 117.0(2) . . ?
C8 N1 C7 113.5(3) . . ?
C8 N1 Ga1 113.3(2) . . ?
C7 N1 Ga1 108.0(2) . . ?
C8 N1 H1A 108.5 . . ?
C7 N1 H1A 108.5 . . ?
Ga1 N1 H1A 104.5 . . ?
C23 N4 N5 106.4(3) . . ?
C23 N4 Ga1 132.7(2) . . ?
N5 N4 Ga1 120.2(2) . . ?
C21 N5 N4 111.0(3) . . ?
C21 N5 C20 127.4(3) . . ?
N4 N5 C20 120.8(3) . . ?
O2 C18 C17 119.7(3) . . ?
O2 C18 C13 122.7(3) . . ?
C17 C18 C13 117.6(3) . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 117.9(3) . . ?
C18 C13 C12 123.0(3) . . ?
N3 C12 C13 125.4(3) . . ?
N3 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
N3 C11 C10 106.3(3) . . ?
N3 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
N3 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N2 C10 C11 109.3(3) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C9 C8 110.7(3) . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9B C9 H9A 108.1 . . ?
N1 C8 C9 111.0(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O3 C7 N1 112.0(3) . . ?
O3 C7 C6 108.5(3) . . ?
N1 C7 C6 109.9(3) . . ?
O3 C7 H7 108.8 . . ?
N1 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 121.2(3) . . ?
C1 C6 C7 119.4(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 118.5(3) . . ?
N2 C19 C20 113.2(3) . . ?
N2 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
N5 C20 C19 109.6(3) . . ?
N5 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N5 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
N5 C21 C22 106.4(3) . . ?
N5 C21 C24 123.2(3) . . ?
C22 C21 C24 130.3(3) . . ?
C21 C22 C23 107.0(3) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 H22 126.5 . . ?
N4 C23 C22 109.1(3) . . ?
N4 C23 C25 123.3(3) . . ?
C22 C23 C25 127.7(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 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 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 964822'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ga-ap

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H33 Ga N5 O2,  Cl O4,  C H Cl3'
_chemical_formula_sum            'C26 H34 Cl4 Ga N5 O6'
_chemical_formula_weight         724.10

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'
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   P21/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                   14.2384(5)
_cell_length_b                   12.5399(4)
_cell_length_c                   17.0528(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7610(10)
_cell_angle_gamma                90.00
_cell_volume                     3009.22(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_T_max  0.9018
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21810
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5497
_reflns_number_gt                4187
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0511P)²+0.1265P] 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         5497
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.25339(2) 0.03799(3) 0.76946(2) 0.01958(12) Uani 1 1 d . . .
Cl1 Cl 0.38907(7) -0.28742(11) 0.99698(7) 0.0593(3) Uani 1 1 d . . .
Cl2 Cl 0.59247(7) -0.31300(10) 1.00603(5) 0.0500(3) Uani 1 1 d . . .
Cl3 Cl 0.49212(9) -0.15774(9) 0.89963(8) 0.0623(3) Uani 1 1 d . . .
Cl4 Cl 0.13160(6) 0.40508(8) 0.86151(5) 0.0369(2) Uani 1 1 d . . .
O1 O 0.35696(15) -0.02610(17) 0.73065(13) 0.0250(5) Uani 1 1 d . . .
O2 O 0.27758(16) -0.01662(18) 0.87287(13) 0.0252(5) Uani 1 1 d . . .
O3 O 0.20431(19) 0.3273(2) 0.88400(15) 0.0456(7) Uani 1 1 d . . .
O4 O 0.0975(4) 0.3973(5) 0.7830(2) 0.162(3) Uani 1 1 d . . .
O5 O 0.1660(4) 0.5048(3) 0.8851(2) 0.1016(15) Uani 1 1 d . . .
O6 O 0.0588(3) 0.3876(4) 0.9095(3) 0.1050(14) Uani 1 1 d . . .
N1 N 0.33432(18) 0.1761(2) 0.80611(16) 0.0249(6) Uani 1 1 d . . .
H1 H 0.3053 0.1963 0.8449 0.030 Uiso 1 1 d R . .
N2 N 0.21754(19) 0.1302(2) 0.66229(15) 0.0248(6) Uani 1 1 d . . .
N3 N 0.12868(18) 0.1139(2) 0.79474(15) 0.0233(6) Uani 1 1 d . . .
H3A H 0.1438 0.1712 0.8215 0.028 Uiso 1 1 d R . .
N4 N 0.17386(18) -0.0954(2) 0.71600(14) 0.0212(6) Uani 1 1 d . . .
N5 N 0.16134(19) -0.1091(2) 0.63472(14) 0.0220(6) Uani 1 1 d . . .
C1 C 0.4444(2) 0.0104(3) 0.72798(19) 0.0229(7) Uani 1 1 d . . .
C2 C 0.4980(2) -0.0357(3) 0.67467(19) 0.0250(8) Uani 1 1 d . . .
H2 H 0.4711 -0.0914 0.6407 0.030 Uiso 1 1 calc R . .
C3 C 0.5894(2) -0.0019(3) 0.6704(2) 0.0276(8) Uani 1 1 d . . .
H3 H 0.6248 -0.0362 0.6348 0.033 Uiso 1 1 calc R . .
C4 C 0.6301(2) 0.0811(3) 0.7172(2) 0.0312(8) Uani 1 1 d . . .
H4 H 0.6929 0.1045 0.7139 0.037 Uiso 1 1 calc R . .
C5 C 0.5769(2) 0.1292(3) 0.7689(2) 0.0296(8) Uani 1 1 d . . .
H5 H 0.6036 0.1872 0.8005 0.036 Uiso 1 1 calc R . .
C6 C 0.4857(2) 0.0951(3) 0.77612(18) 0.0251(8) Uani 1 1 d . . .
C7 C 0.4341(2) 0.1441(3) 0.8378(2) 0.0310(9) Uani 1 1 d . . .
H7A H 0.4330 0.0923 0.8815 0.037 Uiso 1 1 calc R . .
H7B H 0.4697 0.2078 0.8602 0.037 Uiso 1 1 calc R . .
C8 C 0.3253(2) 0.2580(3) 0.7425(2) 0.0299(8) Uani 1 1 d . . .
H8A H 0.3863 0.2964 0.7444 0.036 Uiso 1 1 calc R . .
H8B H 0.2760 0.3105 0.7512 0.036 Uiso 1 1 calc R . .
C9 C 0.2987(3) 0.2065(3) 0.6623(2) 0.0282(8) Uani 1 1 d . . .
H9A H 0.2805 0.2624 0.6218 0.034 Uiso 1 1 calc R . .
H9B H 0.3543 0.1678 0.6480 0.034 Uiso 1 1 calc R . .
C10 C 0.1725(2) -0.1951(2) 0.74580(19) 0.0212(7) Uani 1 1 d . . .
C11 C 0.1585(2) -0.2688(3) 0.68436(19) 0.0239(8) Uani 1 1 d . . .
H11 H 0.1548 -0.3440 0.6896 0.029 Uiso 1 1 calc R . .
C12 C 0.1510(2) -0.2130(3) 0.61496(19) 0.0227(7) Uani 1 1 d . . .
C13 C 0.1832(3) -0.2194(3) 0.83185(19) 0.0291(8) Uani 1 1 d . . .
H13A H 0.2486 -0.2044 0.8566 0.044 Uiso 1 1 calc R . .
H13B H 0.1689 -0.2949 0.8392 0.044 Uiso 1 1 calc R . .
H13C H 0.1392 -0.1751 0.8566 0.044 Uiso 1 1 calc R . .
C14 C 0.1314(3) -0.2504(3) 0.53105(19) 0.0315(9) Uani 1 1 d . . .
H14A H 0.0663 -0.2310 0.5081 0.047 Uiso 1 1 calc R . .
H14B H 0.1387 -0.3280 0.5295 0.047 Uiso 1 1 calc R . .
H14C H 0.1762 -0.2166 0.5005 0.047 Uiso 1 1 calc R . .
C15 C 0.4856(3) -0.2820(3) 0.9440(2) 0.0377(10) Uani 1 1 d . . .
H15 H 0.4764 -0.3272 0.9044 0.045 Uiso 1 1 d R . .
C20 C 0.2372(2) 0.0078(3) 0.93598(19) 0.0230(7) Uani 1 1 d . . .
C21 C 0.2910(3) -0.0030(3) 1.01159(19) 0.0289(8) Uani 1 1 d . . .
H21 H 0.3554 -0.0249 1.0160 0.035 Uiso 1 1 calc R . .
C22 C 0.2530(3) 0.0173(3) 1.0794(2) 0.0328(9) Uani 1 1 d . . .
H22 H 0.2908 0.0077 1.1298 0.039 Uiso 1 1 calc R . .
C23 C 0.1595(3) 0.0518(3) 1.0746(2) 0.0359(9) Uani 1 1 d . . .
H23 H 0.1326 0.0655 1.1213 0.043 Uiso 1 1 calc R . .
C24 C 0.1069(3) 0.0658(3) 1.0005(2) 0.0315(9) Uani 1 1 d . . .
H24 H 0.0437 0.0919 0.9968 0.038 Uiso 1 1 calc R . .
C25 C 0.1424(2) 0.0433(3) 0.9310(2) 0.0255(8) Uani 1 1 d . . .
C26 C 0.0807(2) 0.0529(3) 0.8509(2) 0.0273(8) Uani 1 1 d . . .
H26A H 0.0651 -0.0193 0.8292 0.033 Uiso 1 1 calc R . .
H26B H 0.0204 0.0889 0.8573 0.033 Uiso 1 1 calc R . .
C27 C 0.0668(2) 0.1343(3) 0.7186(2) 0.0318(9) Uani 1 1 d . . .
H27A H 0.0129 0.1806 0.7271 0.038 Uiso 1 1 calc R . .
H27B H 0.0411 0.0664 0.6948 0.038 Uiso 1 1 calc R . .
C28 C 0.1264(2) 0.1887(3) 0.6645(2) 0.0314(9) Uani 1 1 d . . .
H28A H 0.0901 0.1925 0.6103 0.038 Uiso 1 1 calc R . .
H28B H 0.1406 0.2625 0.6833 0.038 Uiso 1 1 calc R . .
C29 C 0.2158(3) 0.0643(3) 0.58852(19) 0.0333(9) Uani 1 1 d . . .
H29A H 0.2051 0.1120 0.5417 0.040 Uiso 1 1 calc R . .
H29B H 0.2786 0.0300 0.5896 0.040 Uiso 1 1 calc R . .
C30 C 0.1404(3) -0.0204(3) 0.5794(2) 0.0340(9) Uani 1 1 d . . .
H30A H 0.0793 0.0123 0.5874 0.041 Uiso 1 1 calc R . .
H30B H 0.1327 -0.0484 0.5245 0.041 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 O2 1.874(2) . ?
Ga1 O1 1.886(2) . ?
Ga1 N3 2.116(3) . ?
Ga1 N1 2.121(3) . ?
Ga1 N4 2.144(3) . ?
Ga1 N2 2.157(3) . ?
Cl1 C15 1.757(4) . ?
Cl2 C15 1.759(3) . ?
Cl3 C15 1.741(4) . ?
Cl4 O4 1.357(3) . ?
Cl4 O5 1.381(4) . ?
Cl4 O6 1.432(4) . ?
Cl4 O3 1.432(3) . ?
O1 C1 1.334(4) . ?
O2 C20 1.331(4) . ?
N1 C8 1.485(4) . ?
N1 C7 1.497(4) . ?
N2 C28 1.496(4) . ?
N2 C9 1.500(4) . ?
N2 C29 1.502(4) . ?
N3 C26 1.472(4) . ?
N3 C27 1.476(4) . ?
N4 C10 1.350(4) . ?
N4 N5 1.381(3) . ?
N5 C12 1.348(4) . ?
N5 C30 1.460(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.415(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.503(5) . ?
C8 C9 1.508(5) . ?
C10 C11 1.389(4) . ?
C10 C13 1.484(4) . ?
C11 C12 1.365(4) . ?
C12 C14 1.491(4) . ?
C20 C21 1.402(4) . ?
C20 C25 1.411(5) . ?
C21 C22 1.372(5) . ?
C22 C23 1.390(6) . ?
C23 C24 1.380(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.513(4) . ?
C27 C28 1.508(5) . ?
C29 C30 1.501(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ga1 O1 97.64(10) . . ?
O2 Ga1 N3 90.70(10) . . ?
O1 Ga1 N3 171.32(10) . . ?
O2 Ga1 N1 90.42(10) . . ?
O1 Ga1 N1 91.87(10) . . ?
N3 Ga1 N1 90.46(10) . . ?
O2 Ga1 N4 97.15(9) . . ?
O1 Ga1 N4 84.77(10) . . ?
N3 Ga1 N4 91.84(10) . . ?
N1 Ga1 N4 172.05(10) . . ?
O2 Ga1 N2 168.20(10) . . ?
O1 Ga1 N2 91.61(10) . . ?
N3 Ga1 N2 80.44(10) . . ?
N1 Ga1 N2 81.93(10) . . ?
N4 Ga1 N2 90.95(9) . . ?
O4 Cl4 O5 114.3(3) . . ?
O4 Cl4 O6 111.8(3) . . ?
O5 Cl4 O6 103.2(3) . . ?
O4 Cl4 O3 110.5(2) . . ?
O5 Cl4 O3 109.2(2) . . ?
O6 Cl4 O3 107.4(2) . . ?
C1 O1 Ga1 130.5(2) . . ?
C20 O2 Ga1 129.5(2) . . ?
C8 N1 C7 114.9(3) . . ?
C8 N1 Ga1 111.51(18) . . ?
C7 N1 Ga1 109.3(2) . . ?
C28 N2 C9 111.0(3) . . ?
C28 N2 C29 112.8(3) . . ?
C9 N2 C29 105.4(3) . . ?
C28 N2 Ga1 109.6(2) . . ?
C9 N2 Ga1 105.03(18) . . ?
C29 N2 Ga1 112.7(2) . . ?
C26 N3 C27 112.9(3) . . ?
C26 N3 Ga1 112.7(2) . . ?
C27 N3 Ga1 107.8(2) . . ?
C10 N4 N5 104.8(2) . . ?
C10 N4 Ga1 126.79(19) . . ?
N5 N4 Ga1 120.17(19) . . ?
C12 N5 N4 111.3(2) . . ?
C12 N5 C30 124.8(3) . . ?
N4 N5 C30 122.5(3) . . ?
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 123.0(3) . . ?
C2 C1 C6 117.9(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 C4 121.1(3) . . ?
C3 C4 C5 118.1(3) . . ?
C4 C5 C6 122.1(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 119.9(3) . . ?
C1 C6 C7 120.6(3) . . ?
N1 C7 C6 113.2(3) . . ?
N1 C8 C9 110.4(3) . . ?
N2 C9 C8 111.1(3) . . ?
N4 C10 C11 109.9(3) . . ?
N4 C10 C13 123.9(3) . . ?
C11 C10 C13 126.2(3) . . ?
C12 C11 C10 107.2(3) . . ?
N5 C12 C11 106.7(3) . . ?
N5 C12 C14 122.7(3) . . ?
C11 C12 C14 130.5(3) . . ?
Cl3 C15 Cl1 110.8(2) . . ?
Cl3 C15 Cl2 111.1(2) . . ?
Cl1 C15 Cl2 110.8(2) . . ?
O2 C20 C21 118.6(3) . . ?
O2 C20 C25 123.5(3) . . ?
C21 C20 C25 117.9(3) . . ?
C22 C21 C20 121.8(3) . . ?
C21 C22 C23 120.4(3) . . ?
C24 C23 C22 118.3(4) . . ?
C23 C24 C25 122.6(4) . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 C26 121.2(3) . . ?
C20 C25 C26 119.9(3) . . ?
N3 C26 C25 111.4(3) . . ?
N3 C27 C28 107.5(3) . . ?
N2 C28 C27 111.4(3) . . ?
C30 C29 N2 113.4(3) . . ?
N5 C30 C29 113.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 964823'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ga2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H33 Ga N5 O2, C H4 O, Cl O4'
_chemical_formula_sum            'C26 H37 Cl Ga N5 O7'
_chemical_formula_weight         636.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   7.9018(3)
_cell_length_b                   11.6269(4)
_cell_length_c                   30.2610(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3580(10)
_cell_angle_gamma                90.00
_cell_volume                     2779.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3852
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.10

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13307
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5077
_reflns_number_gt                4082
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0384P)²+0.7091P] 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         5077
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.29822(3) 0.71240(2) 0.105668(10) 0.01710(10) Uani 1 1 d . . .
Cl1 Cl 0.16789(9) 0.15784(7) 0.21158(3) 0.0324(2) Uani 1 1 d . . .
O1 O 0.5100(2) 0.63952(15) 0.11991(6) 0.0192(4) Uani 1 1 d . . .
O2 O 0.3427(2) 0.72498(16) 0.04484(6) 0.0217(4) Uani 1 1 d . . .
O3 O 0.2990(4) 0.2027(3) 0.23970(10) 0.0760(10) Uani 1 1 d . . .
O4 O 0.2383(4) 0.1141(2) 0.17231(9) 0.0605(8) Uani 1 1 d . . .
O5 O 0.0873(3) 0.0649(2) 0.23443(9) 0.0578(7) Uani 1 1 d . . .
O6 O 0.0511(5) 0.2437(3) 0.20233(13) 0.1195(15) Uani 1 1 d . . .
O7 O 0.7857(2) 0.6689(2) 0.07129(7) 0.0395(6) Uani 1 1 d . . .
H7 H 0.7119 0.6763 0.0873 0.047 Uiso 1 1 d R . .
N1 N 0.1817(3) 0.54948(19) 0.09519(8) 0.0230(5) Uani 1 1 d . . .
H1A H 0.1155 0.5628 0.0752 0.028 Uiso 1 1 d R . .
N2 N 0.2002(3) 0.68716(19) 0.17118(8) 0.0207(5) Uani 1 1 d . . .
N3 N 0.0702(3) 0.79930(19) 0.09833(8) 0.0224(5) Uani 1 1 d . . .
H3A H -0.0087 0.7566 0.0932 0.027 Uiso 1 1 d R . .
N4 N 0.4245(3) 0.86605(19) 0.12493(7) 0.0189(5) Uani 1 1 d . . .
N5 N 0.4761(3) 0.88196(19) 0.16816(8) 0.0209(5) Uani 1 1 d . . .
C1 C 0.5332(3) 0.5290(2) 0.13405(9) 0.0197(6) Uani 1 1 d . . .
C2 C 0.6532(3) 0.5077(3) 0.16730(10) 0.0242(7) Uani 1 1 d . . .
H2 H 0.7153 0.5698 0.1801 0.029 Uiso 1 1 calc R . .
C3 C 0.6831(4) 0.3963(3) 0.18193(10) 0.0291(7) Uani 1 1 d . . .
H3 H 0.7677 0.3819 0.2041 0.035 Uiso 1 1 calc R . .
C4 C 0.5895(4) 0.3066(3) 0.16426(11) 0.0344(8) Uani 1 1 d . . .
H4 H 0.6090 0.2303 0.1744 0.041 Uiso 1 1 calc R . .
C5 C 0.4676(4) 0.3275(2) 0.13193(11) 0.0300(7) Uani 1 1 d . . .
H5 H 0.4016 0.2655 0.1205 0.036 Uiso 1 1 calc R . .
C6 C 0.4396(3) 0.4389(2) 0.11577(10) 0.0216(6) Uani 1 1 d . . .
C7 C 0.3088(4) 0.4632(2) 0.08037(10) 0.0258(7) Uani 1 1 d . . .
H7A H 0.3652 0.4927 0.0538 0.031 Uiso 1 1 calc R . .
H7B H 0.2499 0.3909 0.0722 0.031 Uiso 1 1 calc R . .
C8 C 0.0852(3) 0.5128(2) 0.13439(10) 0.0247(7) Uani 1 1 d . . .
H8B H 0.0841 0.4278 0.1362 0.030 Uiso 1 1 calc R . .
H8A H -0.0334 0.5396 0.1313 0.030 Uiso 1 1 calc R . .
C9 C 0.1646(3) 0.5617(2) 0.17594(10) 0.0228(7) Uani 1 1 d . . .
H9A H 0.0875 0.5498 0.2008 0.027 Uiso 1 1 calc R . .
H9B H 0.2716 0.5205 0.1829 0.027 Uiso 1 1 calc R . .
C10 C 0.0390(4) 0.7543(3) 0.17540(10) 0.0269(7) Uani 1 1 d . . .
H10B H 0.0337 0.7873 0.2055 0.032 Uiso 1 1 calc R . .
H10A H -0.0591 0.7022 0.1711 0.032 Uiso 1 1 calc R . .
C11 C 0.0293(4) 0.8504(3) 0.14147(10) 0.0263(7) Uani 1 1 d . . .
H11A H -0.0858 0.8841 0.1403 0.032 Uiso 1 1 calc R . .
H11B H 0.1113 0.9119 0.1493 0.032 Uiso 1 1 calc R . .
C12 C 0.0686(4) 0.8835(3) 0.06230(10) 0.0266(7) Uani 1 1 d . . .
H12A H 0.1591 0.9410 0.0679 0.032 Uiso 1 1 calc R . .
H12B H -0.0412 0.9245 0.0616 0.032 Uiso 1 1 calc R . .
C13 C 0.0949(3) 0.8279(2) 0.01815(10) 0.0234(7) Uani 1 1 d . . .
C14 C -0.0148(4) 0.8507(3) -0.01739(10) 0.0299(7) Uani 1 1 d . . .
H14 H -0.1100 0.8990 -0.0130 0.036 Uiso 1 1 calc R . .
C15 C 0.0109(4) 0.8048(3) -0.05907(11) 0.0357(8) Uani 1 1 d . . .
H15 H -0.0652 0.8217 -0.0830 0.043 Uiso 1 1 calc R . .
C16 C 0.1486(4) 0.7344(3) -0.06521(11) 0.0327(8) Uani 1 1 d . . .
H16 H 0.1683 0.7032 -0.0936 0.039 Uiso 1 1 calc R . .
C17 C 0.2581(4) 0.7089(3) -0.03030(10) 0.0285(7) Uani 1 1 d . . .
H17 H 0.3526 0.6605 -0.0352 0.034 Uiso 1 1 calc R . .
C18 C 0.2332(3) 0.7526(2) 0.01205(9) 0.0217(6) Uani 1 1 d . . .
C19 C 0.3268(4) 0.7203(2) 0.20604(10) 0.0228(6) Uani 1 1 d . . .
H19A H 0.4299 0.6731 0.2024 0.027 Uiso 1 1 calc R . .
H19B H 0.2802 0.7017 0.2353 0.027 Uiso 1 1 calc R . .
C20 C 0.3762(4) 0.8447(2) 0.20571(10) 0.0261(7) Uani 1 1 d . . .
H20A H 0.2718 0.8916 0.2062 0.031 Uiso 1 1 calc R . .
H20B H 0.4419 0.8613 0.2333 0.031 Uiso 1 1 calc R . .
C21 C 0.6003(3) 0.9613(2) 0.17161(10) 0.0213(6) Uani 1 1 d . . .
C22 C 0.6334(3) 0.9963(2) 0.12947(10) 0.0243(7) Uani 1 1 d . . .
H22 H 0.7153 1.0516 0.1212 0.029 Uiso 1 1 calc R . .
C23 C 0.5250(3) 0.9362(2) 0.10126(10) 0.0226(6) Uani 1 1 d . . .
C24 C 0.6760(4) 0.9967(3) 0.21465(11) 0.0336(8) Uani 1 1 d . . .
H24A H 0.5904 1.0358 0.2321 0.050 Uiso 1 1 calc R . .
H24B H 0.7708 1.0491 0.2097 0.050 Uiso 1 1 calc R . .
H24C H 0.7170 0.9285 0.2307 0.050 Uiso 1 1 calc R . .
C25 C 0.5230(4) 0.9456(3) 0.05209(10) 0.0340(8) Uani 1 1 d . . .
H25A H 0.5669 0.8743 0.0394 0.051 Uiso 1 1 calc R . .
H25B H 0.5942 1.0104 0.0433 0.051 Uiso 1 1 calc R . .
H25C H 0.4067 0.9582 0.0412 0.051 Uiso 1 1 calc R . .
C26 C 0.7504(4) 0.6201(3) 0.02948(11) 0.0385(8) Uani 1 1 d . . .
H26A H 0.6552 0.6609 0.0153 0.058 Uiso 1 1 calc R . .
H26B H 0.7210 0.5388 0.0330 0.058 Uiso 1 1 calc R . .
H26C H 0.8504 0.6268 0.0111 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.8879(19) . ?
Ga1 O1 1.9158(17) . ?
Ga1 N3 2.073(2) . ?
Ga1 N4 2.121(2) . ?
Ga1 N1 2.127(2) . ?
Ga1 N2 2.165(2) . ?
Cl1 O6 1.383(3) . ?
Cl1 O4 1.418(2) . ?
Cl1 O3 1.424(3) . ?
Cl1 O5 1.439(2) . ?
O1 C1 1.365(3) . ?
O2 C18 1.340(3) . ?
O7 C26 1.408(4) . ?
O7 H7 0.7722 . ?
N1 C8 1.488(4) . ?
N1 C7 1.496(4) . ?
N1 H1A 0.8046 . ?
N2 C19 1.487(3) . ?
N2 C9 1.493(3) . ?
N2 C10 1.502(3) . ?
N3 C12 1.465(4) . ?
N3 C11 1.477(4) . ?
N3 H3A 0.8091 . ?
N4 C23 1.355(3) . ?
N4 N5 1.374(3) . ?
N5 C21 1.349(3) . ?
N5 C20 1.464(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.504(4) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.503(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.391(4) . ?
C13 C18 1.416(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 H17 0.9500 . ?
C19 C20 1.498(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.370(4) . ?
C21 C24 1.479(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.491(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O2 Ga1 O1 94.12(8) . . ?
O2 Ga1 N3 92.24(9) . . ?
O1 Ga1 N3 172.77(9) . . ?
O2 Ga1 N4 96.05(8) . . ?
O1 Ga1 N4 84.72(8) . . ?
N3 Ga1 N4 91.21(9) . . ?
O2 Ga1 N1 90.77(9) . . ?
O1 Ga1 N1 90.71(8) . . ?
N3 Ga1 N1 92.63(9) . . ?
N4 Ga1 N1 172.04(9) . . ?
O2 Ga1 N2 169.14(8) . . ?
O1 Ga1 N2 93.64(8) . . ?
N3 Ga1 N2 80.53(9) . . ?
N4 Ga1 N2 92.22(9) . . ?
N1 Ga1 N2 81.54(9) . . ?
O6 Cl1 O4 111.2(2) . . ?
O6 Cl1 O3 109.2(2) . . ?
O4 Cl1 O3 109.74(19) . . ?
O6 Cl1 O5 109.8(2) . . ?
O4 Cl1 O5 108.64(15) . . ?
O3 Cl1 O5 108.16(17) . . ?
C1 O1 Ga1 126.66(16) . . ?
C18 O2 Ga1 127.50(17) . . ?
C26 O7 H7 118.3 . . ?
C8 N1 C7 114.0(2) . . ?
C8 N1 Ga1 111.39(17) . . ?
C7 N1 Ga1 110.52(16) . . ?
C8 N1 H1A 108.6 . . ?
C7 N1 H1A 109.4 . . ?
Ga1 N1 H1A 102.3 . . ?
C19 N2 C9 108.1(2) . . ?
C19 N2 C10 111.3(2) . . ?
C9 N2 C10 109.7(2) . . ?
C19 N2 Ga1 111.42(16) . . ?
C9 N2 Ga1 107.05(17) . . ?
C10 N2 Ga1 109.27(17) . . ?
C12 N3 C11 113.0(2) . . ?
C12 N3 Ga1 113.41(17) . . ?
C11 N3 Ga1 107.99(17) . . ?
C12 N3 H3A 105.9 . . ?
C11 N3 H3A 103.5 . . ?
Ga1 N3 H3A 112.6 . . ?
C23 N4 N5 104.9(2) . . ?
C23 N4 Ga1 129.77(19) . . ?
N5 N4 Ga1 120.14(17) . . ?
C21 N5 N4 111.4(2) . . ?
C21 N5 C20 123.1(2) . . ?
N4 N5 C20 123.1(2) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C6 121.2(2) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C7 121.7(3) . . ?
N1 C7 C6 111.7(2) . . ?
N1 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 110.3(2) . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
H8B C8 H8A 108.1 . . ?
N2 C9 C8 111.4(2) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 110.7(2) . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
H10B C10 H10A 108.1 . . ?
N3 C11 C10 107.1(2) . . ?
N3 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N3 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N3 C12 C13 112.0(2) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 C12 120.6(3) . . ?
C18 C13 C12 120.4(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O2 C18 C17 119.3(3) . . ?
O2 C18 C13 122.6(3) . . ?
C17 C18 C13 118.1(3) . . ?
N2 C19 C20 114.6(2) . . ?
N2 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N5 C20 C19 115.8(2) . . ?
N5 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
N5 C20 H20B 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
N5 C21 C22 106.6(2) . . ?
N5 C21 C24 122.5(3) . . ?
C22 C21 C24 130.9(3) . . ?
C21 C22 C23 107.2(2) . . ?
C21 C22 H22 126.4 . . ?
C23 C22 H22 126.4 . . ?
N4 C23 C22 109.9(3) . . ?
N4 C23 C25 125.4(3) . . ?
C22 C23 C25 124.8(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 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 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 964824'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_150_gal4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Ga N4 O2, Cl O4'
_chemical_formula_sum            'C24 H28 Cl Ga N4 O6'
_chemical_formula_weight         573.67

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'
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   P21/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                   22.5793(5)
_cell_length_b                   10.5056(2)
_cell_length_c                   23.2529(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5450(10)
_cell_angle_gamma                90.00
_cell_volume                     4890.57(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.13

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_process_details   'sadabs; Sheldrick 2004'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72909
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.68
_reflns_number_total             9277
_reflns_number_gt                8035
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0257P)²+2.6011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9277
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.310822(9) 0.000580(18) 0.721128(9) 0.01335(5) Uani 1 1 d . . .
O1A O 0.23180(6) 0.01337(11) 0.73069(6) 0.0166(3) Uani 1 1 d . . .
O2A O 0.30230(6) -0.17405(12) 0.70123(6) 0.0181(3) Uani 1 1 d . . .
N1A N 0.26001(7) 0.06918(14) 0.62617(7) 0.0161(3) Uani 1 1 d . . .
N2A N 0.33363(7) 0.19711(14) 0.74339(7) 0.0153(3) Uani 1 1 d . . .
N4A N 0.36056(7) -0.00881(14) 0.82258(7) 0.0152(3) Uani 1 1 d . . .
N3A N 0.40388(7) 0.00522(14) 0.71943(8) 0.0164(3) Uani 1 1 d . . .
C1A C 0.16859(9) 0.03473(16) 0.68670(9) 0.0155(4) Uani 1 1 d . . .
C6A C 0.14660(9) 0.03628(17) 0.61926(9) 0.0167(4) Uani 1 1 d . . .
C7A C 0.19347(9) 0.00552(18) 0.59174(9) 0.0183(4) Uani 1 1 d . . .
H7A1 H 0.2003 -0.0878 0.5936 0.022 Uiso 1 1 calc R . .
H7A2 H 0.1723 0.0311 0.5455 0.022 Uiso 1 1 calc R . .
C8A C 0.25783(9) 0.21147(17) 0.62528(9) 0.0185(4) Uani 1 1 d . . .
H8A1 H 0.2125 0.2402 0.5940 0.022 Uiso 1 1 calc R . .
H8A2 H 0.2897 0.2446 0.6107 0.022 Uiso 1 1 calc R . .
C9A C 0.27553(9) 0.26513(17) 0.69225(8) 0.0172(4) Uani 1 1 d . . .
H9A1 H 0.2862 0.3568 0.6934 0.021 Uiso 1 1 calc R . .
H9A2 H 0.2366 0.2566 0.7008 0.021 Uiso 1 1 calc R . .
C19A C 0.33905(9) 0.21861(17) 0.80871(8) 0.0187(4) Uani 1 1 d . . .
H19A H 0.2945 0.2406 0.8042 0.022 Uiso 1 1 calc R . .
H19B H 0.3692 0.2916 0.8294 0.022 Uiso 1 1 calc R . .
C20A C 0.36532(8) 0.10384(17) 0.85151(8) 0.0158(4) Uani 1 1 d . . .
C24A C 0.38252(9) -0.11449(17) 0.85922(9) 0.0181(4) Uani 1 1 d . . .
H24A H 0.3797 -0.1939 0.8386 0.022 Uiso 1 1 calc R . .
C23A C 0.40899(9) -0.11090(18) 0.92575(9) 0.0217(4) Uani 1 1 d . . .
H23A H 0.4242 -0.1866 0.9507 0.026 Uiso 1 1 calc R . .
C22A C 0.41305(9) 0.00519(19) 0.95564(9) 0.0226(4) Uani 1 1 d . . .
H22A H 0.4303 0.0099 1.0014 0.027 Uiso 1 1 calc R . .
C21A C 0.39177(9) 0.11355(18) 0.91832(9) 0.0205(4) Uani 1 1 d . . .
H21A H 0.3952 0.1942 0.9381 0.025 Uiso 1 1 calc R . .
C10A C 0.39762(9) 0.22767(17) 0.74217(9) 0.0188(4) Uani 1 1 d . . .
H10A H 0.4204 0.2982 0.7727 0.023 Uiso 1 1 calc R . .
H10B H 0.3880 0.2560 0.6981 0.023 Uiso 1 1 calc R . .
C11A C 0.44292(9) 0.11208(17) 0.76098(9) 0.0191(4) Uani 1 1 d . . .
H11A H 0.4825 0.1293 0.7544 0.023 Uiso 1 1 calc R . .
H11B H 0.4585 0.0910 0.8072 0.023 Uiso 1 1 calc R . .
C12A C 0.43985(9) -0.11792(18) 0.73691(9) 0.0210(4) Uani 1 1 d . . .
H12A H 0.4473 -0.1441 0.7806 0.025 Uiso 1 1 calc R . .
H12B H 0.4840 -0.1082 0.7381 0.025 Uiso 1 1 calc R . .
C13A C 0.40026(9) -0.21856(18) 0.68842(9) 0.0205(4) Uani 1 1 d . . .
C18A C 0.33286(9) -0.23854(17) 0.67229(8) 0.0180(4) Uani 1 1 d . . .
C17A C 0.29710(10) -0.33267(18) 0.62667(9) 0.0238(4) Uani 1 1 d . . .
H17A H 0.2509 -0.3444 0.6137 0.029 Uiso 1 1 calc R . .
C16A C 0.32855(12) -0.4086(2) 0.60044(10) 0.0318(5) Uani 1 1 d . . .
H16A H 0.3039 -0.4731 0.5702 0.038 Uiso 1 1 calc R . .
C15A C 0.39521(12) -0.3919(2) 0.61760(11) 0.0343(5) Uani 1 1 d . . .
H15A H 0.4167 -0.4452 0.5999 0.041 Uiso 1 1 calc R . .
C14A C 0.43040(11) -0.2963(2) 0.66094(10) 0.0283(5) Uani 1 1 d . . .
H14A H 0.4761 -0.2834 0.6722 0.034 Uiso 1 1 calc R . .
C5A C 0.07963(9) 0.05769(18) 0.57711(9) 0.0217(4) Uani 1 1 d . . .
H5A H 0.0653 0.0597 0.5317 0.026 Uiso 1 1 calc R . .
C4A C 0.03299(10) 0.07624(19) 0.59961(10) 0.0257(4) Uani 1 1 d . . .
H4A H -0.0127 0.0904 0.5701 0.031 Uiso 1 1 calc R . .
C3A C 0.05434(9) 0.07376(18) 0.66594(10) 0.0229(4) Uani 1 1 d . . .
H3A H 0.0230 0.0859 0.6820 0.027 Uiso 1 1 calc R . .
C2A C 0.12069(9) 0.05380(17) 0.70869(9) 0.0181(4) Uani 1 1 d . . .
H2A H 0.1344 0.0529 0.7540 0.022 Uiso 1 1 calc R . .
Ga2 Ga 0.214434(9) 0.091569(18) 0.310321(9) 0.01329(5) Uani 1 1 d . . .
O1B O 0.22026(6) 0.10255(12) 0.23152(6) 0.0166(3) Uani 1 1 d . . .
O2B O 0.19574(6) -0.08330(11) 0.30374(6) 0.0188(3) Uani 1 1 d . . .
N1B N 0.11696(7) 0.16170(15) 0.26349(7) 0.0180(3) Uani 1 1 d . . .
N2B N 0.23811(7) 0.28920(14) 0.32950(7) 0.0154(3) Uani 1 1 d . . .
N3B N 0.21611(8) 0.10029(14) 0.40223(7) 0.0160(3) Uani 1 1 d . . .
N4B N 0.31839(7) 0.08188(14) 0.35625(7) 0.0146(3) Uani 1 1 d . . .
C1B C 0.17205(9) 0.11819(16) 0.17062(8) 0.0166(4) Uani 1 1 d . . .
C6B C 0.10333(9) 0.11340(17) 0.15263(9) 0.0190(4) Uani 1 1 d . . .
C7B C 0.07807(9) 0.09114(19) 0.20137(9) 0.0216(4) Uani 1 1 d . . .
H7B1 H 0.0307 0.1177 0.1822 0.026 Uiso 1 1 calc R . .
H7B2 H 0.0801 -0.0011 0.2108 0.026 Uiso 1 1 calc R . .
C8B C 0.11675(9) 0.30338(18) 0.25706(9) 0.0206(4) Uani 1 1 d . . .
H8B1 H 0.1019 0.3424 0.2870 0.025 Uiso 1 1 calc R . .
H8B2 H 0.0843 0.3277 0.2123 0.025 Uiso 1 1 calc R . .
C9B C 0.18539(9) 0.35546(17) 0.27216(9) 0.0183(4) Uani 1 1 d . . .
H9B1 H 0.1935 0.3430 0.2342 0.022 Uiso 1 1 calc R . .
H9B2 H 0.1870 0.4479 0.2810 0.022 Uiso 1 1 calc R . .
C10B C 0.23614(9) 0.32395(17) 0.39083(8) 0.0184(4) Uani 1 1 d . . .
H10C H 0.1903 0.3507 0.3808 0.022 Uiso 1 1 calc R . .
H10D H 0.2666 0.3965 0.4116 0.022 Uiso 1 1 calc R . .
C11B C 0.25689(9) 0.21219(17) 0.43698(8) 0.0182(4) Uani 1 1 d . . .
H11C H 0.3049 0.1935 0.4526 0.022 Uiso 1 1 calc R . .
H11D H 0.2499 0.2325 0.4750 0.022 Uiso 1 1 calc R . .
C12B C 0.24067(9) -0.01931(17) 0.43987(9) 0.0192(4) Uani 1 1 d . . .
H12C H 0.2426 -0.0085 0.4830 0.023 Uiso 1 1 calc R . .
H12D H 0.2865 -0.0369 0.4466 0.023 Uiso 1 1 calc R . .
C13B C 0.19647(9) -0.13064(18) 0.40593(9) 0.0197(4) Uani 1 1 d . . .
C18B C 0.17594(9) -0.15492(17) 0.33981(9) 0.0171(4) Uani 1 1 d . . .
C17B C 0.13633(9) -0.26178(18) 0.31118(10) 0.0235(4) Uani 1 1 d . . .
H17B H 0.1204 -0.2771 0.2662 0.028 Uiso 1 1 calc R . .
C16B C 0.12011(10) -0.3456(2) 0.34774(11) 0.0307(5) Uani 1 1 d . . .
H16B H 0.0941 -0.4189 0.3278 0.037 Uiso 1 1 calc R . .
C15B C 0.14140(12) -0.3235(2) 0.41286(11) 0.0377(5) Uani 1 1 d . . .
H15B H 0.1307 -0.3816 0.4380 0.045 Uiso 1 1 calc R . .
C14B C 0.17850(11) -0.2157(2) 0.44088(10) 0.0319(5) Uani 1 1 d . . .
H14B H 0.1922 -0.1991 0.4854 0.038 Uiso 1 1 calc R . .
C19B C 0.30519(9) 0.30866(17) 0.33413(9) 0.0196(4) Uani 1 1 d . . .
H19C H 0.3269 0.3823 0.3628 0.023 Uiso 1 1 calc R . .
H19D H 0.3003 0.3288 0.2906 0.023 Uiso 1 1 calc R . .
C20B C 0.34895(9) 0.19338(17) 0.36034(8) 0.0160(4) Uani 1 1 d . . .
C24B C 0.35566(9) -0.02427(17) 0.37828(8) 0.0172(4) Uani 1 1 d . . .
H24B H 0.3339 -0.1029 0.3759 0.021 Uiso 1 1 calc R . .
C23B C 0.42400(9) -0.02270(19) 0.40404(9) 0.0222(4) Uani 1 1 d . . .
H23B H 0.4491 -0.0989 0.4191 0.027 Uiso 1 1 calc R . .
C22B C 0.45563(10) 0.09227(19) 0.40757(10) 0.0256(4) Uani 1 1 d . . .
H22B H 0.5028 0.0960 0.4249 0.031 Uiso 1 1 calc R . .
C21B C 0.41766(9) 0.20107(19) 0.38565(9) 0.0212(4) Uani 1 1 d . . .
H21B H 0.4385 0.2808 0.3879 0.025 Uiso 1 1 calc R . .
C5B C 0.05704(10) 0.12375(19) 0.08723(9) 0.0268(5) Uani 1 1 d . . .
H5B H 0.0107 0.1203 0.0750 0.032 Uiso 1 1 calc R . .
C4B C 0.07710(11) 0.1389(2) 0.03974(10) 0.0330(5) Uani 1 1 d . . .
H4B H 0.0449 0.1436 -0.0046 0.040 Uiso 1 1 calc R . .
C3B C 0.14442(11) 0.1471(2) 0.05739(9) 0.0285(5) Uani 1 1 d . . .
H3B H 0.1586 0.1596 0.0252 0.034 Uiso 1 1 calc R . .
C2B C 0.19115(10) 0.13707(17) 0.12188(9) 0.0200(4) Uani 1 1 d . . .
H2B H 0.2373 0.1431 0.1334 0.024 Uiso 1 1 calc R . .
Cl1 Cl 0.07249(2) 0.25147(4) 0.41124(2) 0.01930(10) Uani 1 1 d . . .
O5 O 0.12864(8) 0.20228(17) 0.46692(7) 0.0450(4) Uani 1 1 d . . .
O6 O 0.08624(8) 0.37927(15) 0.39944(8) 0.0415(4) Uani 1 1 d . . .
O7 O 0.01441(7) 0.24936(15) 0.42080(7) 0.0355(4) Uani 1 1 d . . .
O8 O 0.06115(8) 0.17506(15) 0.35559(7) 0.0353(4) Uani 1 1 d . . .
Cl2 Cl 0.41122(2) 0.16184(5) 0.58112(2) 0.01973(10) Uani 1 1 d . . .
O9 O 0.36061(7) 0.07447(14) 0.57792(7) 0.0291(3) Uani 1 1 d . . .
O10 O 0.42386(7) 0.14116(16) 0.52693(7) 0.0345(4) Uani 1 1 d . . .
O11 O 0.38747(9) 0.28996(15) 0.57890(9) 0.0455(4) Uani 1 1 d . . .
O12 O 0.47053(7) 0.14205(18) 0.64049(7) 0.0417(4) Uani 1 1 d . . .
H1AA H 0.2822(10) 0.0478(19) 0.6056(9) 0.016(5) Uiso 1 1 d . . .
H3AA H 0.3965(9) 0.0230(18) 0.6816(10) 0.013(5) Uiso 1 1 d . . .
H1BB H 0.0979(10) 0.144(2) 0.2850(10) 0.022(6) Uiso 1 1 d . . .
H3BB H 0.1755(10) 0.1122(18) 0.3969(9) 0.018(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2A 1.8800(12) . ?
Ga1 O1A 1.9021(12) . ?
Ga1 N1A 2.0900(15) . ?
Ga1 N4A 2.0941(14) . ?
Ga1 N3A 2.1203(15) . ?
Ga1 N2A 2.1329(15) . ?
O1A C1A 1.336(2) . ?
O2A C18A 1.348(2) . ?
N1A C7A 1.494(2) . ?
N1A C8A 1.495(2) . ?
N1A H1AA 0.866(19) . ?
N2A C19A 1.484(2) . ?
N2A C9A 1.484(2) . ?
N2A C10A 1.493(2) . ?
N4A C20A 1.341(2) . ?
N4A C24A 1.347(2) . ?
N3A C11A 1.478(2) . ?
N3A C12A 1.481(2) . ?
N3A H3AA 0.84(2) . ?
C1A C2A 1.408(2) . ?
C1A C6A 1.409(3) . ?
C6A C5A 1.388(3) . ?
C6A C7A 1.503(2) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.525(2) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C19A C20A 1.500(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.387(3) . ?
C24A C23A 1.377(3) . ?
C24A H24A 0.9500 . ?
C23A C22A 1.386(3) . ?
C23A H23A 0.9500 . ?
C22A C21A 1.376(3) . ?
C22A H22A 0.9500 . ?
C21A H21A 0.9500 . ?
C10A C11A 1.516(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.502(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.393(3) . ?
C13A C18A 1.405(3) . ?
C18A C17A 1.401(3) . ?
C17A C16A 1.383(3) . ?
C17A H17A 0.9500 . ?
C16A C15A 1.378(3) . ?
C16A H16A 0.9500 . ?
C15A C14A 1.384(3) . ?
C15A H15A 0.9500 . ?
C14A H14A 0.9500 . ?
C5A C4A 1.389(3) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.387(3) . ?
C4A H4A 0.9500 . ?
C3A C2A 1.378(3) . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
Ga2 O2B 1.8753(12) . ?
Ga2 O1B 1.9003(12) . ?
Ga2 N4B 2.0838(14) . ?
Ga2 N1B 2.0870(15) . ?
Ga2 N3B 2.1220(14) . ?
Ga2 N2B 2.1389(15) . ?
O1B C1B 1.338(2) . ?
O2B C18B 1.348(2) . ?
N1B C7B 1.495(2) . ?
N1B C8B 1.496(2) . ?
N1B H1BB 0.82(2) . ?
N2B C19B 1.482(2) . ?
N2B C9B 1.487(2) . ?
N2B C10B 1.492(2) . ?
N3B C11B 1.481(2) . ?
N3B C12B 1.484(2) . ?
N3B H3BB 0.87(2) . ?
N4B C20B 1.340(2) . ?
N4B C24B 1.347(2) . ?
C1B C2B 1.401(3) . ?
C1B C6B 1.409(3) . ?
C6B C5B 1.395(3) . ?
C6B C7B 1.504(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.523(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.512(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.503(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.389(3) . ?
C13B C18B 1.409(3) . ?
C18B C17B 1.397(3) . ?
C17B C16B 1.386(3) . ?
C17B H17B 0.9500 . ?
C16B C15B 1.380(3) . ?
C16B H16B 0.9500 . ?
C15B C14B 1.380(3) . ?
C15B H15B 0.9500 . ?
C14B H14B 0.9500 . ?
C19B C20B 1.502(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.384(2) . ?
C24B C23B 1.373(3) . ?
C24B H24B 0.9500 . ?
C23B C22B 1.386(3) . ?
C23B H23B 0.9500 . ?
C22B C21B 1.377(3) . ?
C22B H22B 0.9500 . ?
C21B H21B 0.9500 . ?
C5B C4B 1.383(3) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.382(3) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.382(3) . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
Cl1 O5 1.4257(15) . ?
Cl1 O7 1.4280(14) . ?
Cl1 O6 1.4329(16) . ?
Cl1 O8 1.4414(14) . ?
Cl2 O12 1.4257(15) . ?
Cl2 O10 1.4313(13) . ?
Cl2 O9 1.4406(14) . ?
Cl2 O11 1.4410(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Ga1 O1A 95.91(5) . . ?
O2A Ga1 N1A 97.63(6) . . ?
O1A Ga1 N1A 90.74(5) . . ?
O2A Ga1 N4A 99.89(6) . . ?
O1A Ga1 N4A 85.13(5) . . ?
N1A Ga1 N4A 162.32(6) . . ?
O2A Ga1 N3A 90.42(5) . . ?
O1A Ga1 N3A 172.65(6) . . ?
N1A Ga1 N3A 92.12(6) . . ?
N4A Ga1 N3A 90.12(6) . . ?
O2A Ga1 N2A 171.92(5) . . ?
O1A Ga1 N2A 92.15(5) . . ?
N1A Ga1 N2A 82.85(6) . . ?
N4A Ga1 N2A 80.14(6) . . ?
N3A Ga1 N2A 81.50(6) . . ?
C1A O1A Ga1 130.57(11) . . ?
C18A O2A Ga1 126.56(11) . . ?
C7A N1A C8A 114.92(14) . . ?
C7A N1A Ga1 109.65(11) . . ?
C8A N1A Ga1 110.96(11) . . ?
C7A N1A H1AA 106.4(13) . . ?
C8A N1A H1AA 106.0(13) . . ?
Ga1 N1A H1AA 108.6(13) . . ?
C19A N2A C9A 111.77(13) . . ?
C19A N2A C10A 111.36(14) . . ?
C9A N2A C10A 112.69(14) . . ?
C19A N2A Ga1 106.99(10) . . ?
C9A N2A Ga1 104.29(11) . . ?
C10A N2A Ga1 109.31(10) . . ?
C20A N4A C24A 119.31(15) . . ?
C20A N4A Ga1 113.60(11) . . ?
C24A N4A Ga1 126.90(12) . . ?
C11A N3A C12A 113.50(14) . . ?
C11A N3A Ga1 107.57(11) . . ?
C12A N3A Ga1 113.40(11) . . ?
C11A N3A H3AA 106.6(13) . . ?
C12A N3A H3AA 107.5(13) . . ?
Ga1 N3A H3AA 107.9(13) . . ?
O1A C1A C2A 118.30(16) . . ?
O1A C1A C6A 123.78(15) . . ?
C2A C1A C6A 117.90(16) . . ?
C5A C6A C1A 119.71(16) . . ?
C5A C6A C7A 119.07(16) . . ?
C1A C6A C7A 121.07(16) . . ?
N1A C7A C6A 114.02(14) . . ?
N1A C7A H7A1 108.7 . . ?
C6A C7A H7A1 108.7 . . ?
N1A C7A H7A2 108.7 . . ?
C6A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
N1A C8A C9A 111.33(14) . . ?
N1A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
N1A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
N2A C9A C8A 110.93(14) . . ?
N2A C9A H9A1 109.5 . . ?
C8A C9A H9A1 109.5 . . ?
N2A C9A H9A2 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 108.0 . . ?
N2A C19A C20A 112.14(14) . . ?
N2A C19A H19A 109.2 . . ?
C20A C19A H19A 109.2 . . ?
N2A C19A H19B 109.2 . . ?
C20A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
N4A C20A C21A 121.34(17) . . ?
N4A C20A C19A 117.47(15) . . ?
C21A C20A C19A 121.16(16) . . ?
N4A C24A C23A 121.99(17) . . ?
N4A C24A H24A 119.0 . . ?
C23A C24A H24A 119.0 . . ?
C24A C23A C22A 118.76(17) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C21A C22A C23A 119.27(17) . . ?
C21A C22A H22A 120.4 . . ?
C23A C22A H22A 120.4 . . ?
C22A C21A C20A 119.31(17) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
N2A C10A C11A 110.61(14) . . ?
N2A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
N3A C11A C10A 107.52(14) . . ?
N3A C11A H11A 110.2 . . ?
C10A C11A H11A 110.2 . . ?
N3A C11A H11B 110.2 . . ?
C10A C11A H11B 110.2 . . ?
H11A C11A H11B 108.5 . . ?
N3A C12A C13A 110.40(15) . . ?
N3A C12A H12A 109.6 . . ?
C13A C12A H12A 109.6 . . ?
N3A C12A H12B 109.6 . . ?
C13A C12A H12B 109.6 . . ?
H12A C12A H12B 108.1 . . ?
C14A C13A C18A 119.25(18) . . ?
C14A C13A C12A 120.65(17) . . ?
C18A C13A C12A 120.05(16) . . ?
O2A C18A C17A 118.95(17) . . ?
O2A C18A C13A 122.21(16) . . ?
C17A C18A C13A 118.78(17) . . ?
C16A C17A C18A 120.48(19) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C15A C16A C17A 120.9(2) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C16A C15A C14A 119.05(19) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
C15A C14A C13A 121.45(19) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C6A C5A C4A 121.66(18) . . ?
C6A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C3A C4A C5A 118.81(18) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C2A C3A C4A 120.51(17) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C3A C2A C1A 121.41(17) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
O2B Ga2 O1B 95.40(5) . . ?
O2B Ga2 N4B 98.72(6) . . ?
O1B Ga2 N4B 86.17(5) . . ?
O2B Ga2 N1B 99.21(6) . . ?
O1B Ga2 N1B 90.11(6) . . ?
N4B Ga2 N1B 161.95(6) . . ?
O2B Ga2 N3B 91.32(5) . . ?
O1B Ga2 N3B 172.58(6) . . ?
N4B Ga2 N3B 89.70(6) . . ?
N1B Ga2 N3B 91.93(6) . . ?
O2B Ga2 N2B 173.25(5) . . ?
O1B Ga2 N2B 91.15(5) . . ?
N4B Ga2 N2B 80.03(6) . . ?
N1B Ga2 N2B 82.40(6) . . ?
N3B Ga2 N2B 82.06(6) . . ?
C1B O1B Ga2 129.98(11) . . ?
C18B O2B Ga2 128.53(11) . . ?
C7B N1B C8B 115.06(15) . . ?
C7B N1B Ga2 109.62(11) . . ?
C8B N1B Ga2 110.94(11) . . ?
C7B N1B H1BB 103.7(15) . . ?
C8B N1B H1BB 108.2(15) . . ?
Ga2 N1B H1BB 109.0(15) . . ?
C19B N2B C9B 111.60(13) . . ?
C19B N2B C10B 112.20(14) . . ?
C9B N2B C10B 112.14(14) . . ?
C19B N2B Ga2 107.31(10) . . ?
C9B N2B Ga2 104.37(11) . . ?
C10B N2B Ga2 108.76(10) . . ?
C11B N3B C12B 112.44(14) . . ?
C11B N3B Ga2 107.49(10) . . ?
C12B N3B Ga2 112.65(11) . . ?
C11B N3B H3BB 108.1(13) . . ?
C12B N3B H3BB 106.6(13) . . ?
Ga2 N3B H3BB 109.4(13) . . ?
C20B N4B C24B 119.07(15) . . ?
C20B N4B Ga2 114.50(11) . . ?
C24B N4B Ga2 126.35(12) . . ?
O1B C1B C2B 117.99(16) . . ?
O1B C1B C6B 123.71(16) . . ?
C2B C1B C6B 118.27(17) . . ?
C5B C6B C1B 119.21(17) . . ?
C5B C6B C7B 118.65(17) . . ?
C1B C6B C7B 122.08(16) . . ?
N1B C7B C6B 113.14(15) . . ?
N1B C7B H7B1 109.0 . . ?
C6B C7B H7B1 109.0 . . ?
N1B C7B H7B2 109.0 . . ?
C6B C7B H7B2 109.0 . . ?
H7B1 C7B H7B2 107.8 . . ?
N1B C8B C9B 112.24(14) . . ?
N1B C8B H8B1 109.2 . . ?
C9B C8B H8B1 109.2 . . ?
N1B C8B H8B2 109.2 . . ?
C9B C8B H8B2 109.2 . . ?
H8B1 C8B H8B2 107.9 . . ?
N2B C9B C8B 110.23(14) . . ?
N2B C9B H9B1 109.6 . . ?
C8B C9B H9B1 109.6 . . ?
N2B C9B H9B2 109.6 . . ?
C8B C9B H9B2 109.6 . . ?
H9B1 C9B H9B2 108.1 . . ?
N2B C10B C11B 110.61(14) . . ?
N2B C10B H10C 109.5 . . ?
C11B C10B H10C 109.5 . . ?
N2B C10B H10D 109.5 . . ?
C11B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?
N3B C11B C10B 108.59(14) . . ?
N3B C11B H11C 110.0 . . ?
C10B C11B H11C 110.0 . . ?
N3B C11B H11D 110.0 . . ?
C10B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
N3B C12B C13B 111.89(15) . . ?
N3B C12B H12C 109.2 . . ?
C13B C12B H12C 109.2 . . ?
N3B C12B H12D 109.2 . . ?
C13B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C14B C13B C18B 118.98(18) . . ?
C14B C13B C12B 119.74(17) . . ?
C18B C13B C12B 121.17(16) . . ?
O2B C18B C17B 118.38(16) . . ?
O2B C18B C13B 122.81(16) . . ?
C17B C18B C13B 118.72(16) . . ?
C16B C17B C18B 120.70(18) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B H17B 119.7 . . ?
C15B C16B C17B 120.66(19) . . ?
C15B C16B H16B 119.7 . . ?
C17B C16B H16B 119.7 . . ?
C16B C15B C14B 118.89(19) . . ?
C16B C15B H15B 120.6 . . ?
C14B C15B H15B 120.6 . . ?
C15B C14B C13B 121.98(19) . . ?
C15B C14B H14B 119.0 . . ?
C13B C14B H14B 119.0 . . ?
N2B C19B C20B 112.13(14) . . ?
N2B C19B H19C 109.2 . . ?
C20B C19B H19C 109.2 . . ?
N2B C19B H19D 109.2 . . ?
C20B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
N4B C20B C21B 121.35(17) . . ?
N4B C20B C19B 117.07(15) . . ?
C21B C20B C19B 121.54(16) . . ?
N4B C24B C23B 122.28(17) . . ?
N4B C24B H24B 118.9 . . ?
C23B C24B H24B 118.9 . . ?
C24B C23B C22B 118.73(17) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.6 . . ?
C21B C22B C23B 119.06(17) . . ?
C21B C22B H22B 120.5 . . ?
C23B C22B H22B 120.5 . . ?
C22B C21B C20B 119.50(18) . . ?
C22B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C4B C5B C6B 121.49(19) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C3B C4B C5B 119.44(19) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C2B C3B C4B 120.03(19) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C2B C1B 121.50(18) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
O5 Cl1 O7 110.36(9) . . ?
O5 Cl1 O6 109.46(10) . . ?
O7 Cl1 O6 109.90(10) . . ?
O5 Cl1 O8 109.12(10) . . ?
O7 Cl1 O8 109.66(9) . . ?
O6 Cl1 O8 108.31(9) . . ?
O12 Cl2 O10 110.49(9) . . ?
O12 Cl2 O9 108.94(9) . . ?
O10 Cl2 O9 109.52(9) . . ?
O12 Cl2 O11 109.77(11) . . ?
O10 Cl2 O11 109.43(10) . . ?
O9 Cl2 O11 108.66(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 964825'
