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

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#                                CCDC 
# 
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#  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.
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data_cu_erin1_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'gallium (III) PPIX chloroquine complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H122 Cl2 Ga2 N14 O10'
_chemical_formula_sum            'C57.75 H76.25 Cl Ga N7 O13.25'
_chemical_formula_weight         1185.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   29.9311(9)
_cell_length_b                   14.6378(3)
_cell_length_c                   28.7485(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.328(2)
_cell_angle_gamma                90.00
_cell_volume                     12462.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    7922
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      45.73

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5006
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 It should be noted that the water and methanol molecules of solvation 
 were treated with ISOR and SIMU/DELU restraints with acidic hydrogens
 restrained to an O-H distance of 0.84.  There is significant disorder
 in the methanol molecules, particularly O6S, C6S, O7S, c7s, and O8S 
 and C8S.  The gallium-bound methanol molecule O5-C35 is replaced with
 two water molecules, O5 and O1S approximately 25 percent of the time.  
;

_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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_reflns_number            29279
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         44.52
_reflns_number_total             4909
_reflns_number_gt                3553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1138P)²+0.0400P] 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         4909
_refine_ls_number_parameters     765
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          4.257
_refine_ls_shift/su_mean         0.064

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
Ga Ga 0.34002(3) 0.49083(6) 0.98037(3) 0.078(2) Uani 1 1 d . A .
Cl Cl 0.46758(8) 0.14266(17) 0.93048(9) 0.112(2) Uani 1 1 d . . .
O1 O 0.32091(19) 0.4962(3) 1.04450(18) 0.080(3) Uani 1 1 d . . .
N1 N 0.3338(2) 0.3553(4) 0.9725(2) 0.075(3) Uani 1 1 d . . .
C1 C 0.2990(3) 0.3066(6) 0.9473(3) 0.072(3) Uani 1 1 d . . .
O2 O 0.28961(18) 0.4815(4) 1.1088(2) 0.088(3) Uani 1 1 d . . .
N2 N 0.4035(2) 0.4753(5) 1.0141(2) 0.078(3) Uani 1 1 d . . .
C2 C 0.3075(3) 0.2099(5) 0.9516(3) 0.072(3) Uani 1 1 d . . .
N3 N 0.3471(3) 0.6274(5) 0.9841(2) 0.077(3) Uani 1 1 d . . .
O3 O 0.1081(3) 0.3354(5) 0.8049(2) 0.121(3) Uani 1 1 d . . .
C3 C 0.3462(3) 0.1995(6) 0.9815(3) 0.077(3) Uani 1 1 d . . .
N4 N 0.2773(2) 0.5062(5) 0.9438(2) 0.076(3) Uani 1 1 d . . .
O4 O 0.1511(2) 0.3524(4) 0.7499(2) 0.105(3) Uani 1 1 d . . .
C4 C 0.3634(3) 0.2901(6) 0.9933(3) 0.074(3) Uani 1 1 d . . .
N5 N 0.3462(2) 0.3576(5) 0.8556(2) 0.079(3) Uani 1 1 d . . .
C5 C 0.4045(3) 0.3089(6) 1.0193(3) 0.080(3) Uani 1 1 d . . .
H5B H 0.4213 0.2580 1.0329 0.097 Uiso 1 1 calc R . .
C6 C 0.4241(3) 0.3929(7) 1.0279(3) 0.080(3) Uani 1 1 d . . .
N6 N 0.2722(2) 0.1526(4) 0.7768(2) 0.078(3) Uani 1 1 d D . .
H6A H 0.2800 0.0958 0.7839 0.094 Uiso 1 1 calc RD . .
N7 N 0.1279(3) 0.0230(5) 0.8401(3) 0.091(3) Uani 1 1 d D . .
H7A H 0.1567(12) 0.018(5) 0.856(2) 0.09(3) Uiso 1 1 d D . .
C7 C 0.4697(3) 0.4106(8) 1.0529(3) 0.086(3) Uani 1 1 d . . .
C8 C 0.4747(3) 0.5029(8) 1.0547(3) 0.089(3) Uani 1 1 d . . .
C9 C 0.4335(3) 0.5424(7) 1.0305(3) 0.081(3) Uani 1 1 d . . .
C10 C 0.4246(3) 0.6348(7) 1.0247(3) 0.084(3) Uani 1 1 d . . .
H10A H 0.4483 0.6754 1.0365 0.101 Uiso 1 1 calc R . .
C11 C 0.3847(4) 0.6742(6) 1.0037(3) 0.079(3) Uani 1 1 d . . .
C12 C 0.3766(4) 0.7707(7) 0.9992(3) 0.093(3) Uani 1 1 d . . .
C13 C 0.3338(4) 0.7825(6) 0.9780(3) 0.086(3) Uani 1 1 d . . .
C14 C 0.3153(3) 0.6922(6) 0.9687(3) 0.080(3) Uani 1 1 d . . .
C15 C 0.2720(3) 0.6723(6) 0.9476(3) 0.080(3) Uani 1 1 d . . .
H15A H 0.2524 0.7231 0.9405 0.096 Uiso 1 1 calc R . .
C16 C 0.2538(3) 0.5875(6) 0.9358(3) 0.075(3) Uani 1 1 d . . .
C17 C 0.2090(3) 0.5695(6) 0.9108(3) 0.078(3) Uani 1 1 d . . .
C18 C 0.2059(3) 0.4775(6) 0.9024(3) 0.075(3) Uani 1 1 d . . .
C19 C 0.2487(3) 0.4400(6) 0.9231(3) 0.073(3) Uani 1 1 d . . .
C20 C 0.2601(3) 0.3477(6) 0.9239(3) 0.077(3) Uani 1 1 d . . .
H20A H 0.2389 0.3080 0.9064 0.093 Uiso 1 1 calc R . .
C21 C 0.2226(3) 0.3626(5) 1.0722(3) 0.077(3) Uani 1 1 d . . .
H21A H 0.2388 0.3379 1.1020 0.092 Uiso 1 1 calc R . .
H21B H 0.2038 0.4144 1.0801 0.092 Uiso 1 1 calc R . .
C22 C 0.2570(2) 0.3975(5) 1.0421(3) 0.073(3) Uani 1 1 d . . .
H22A H 0.2733 0.3444 1.0313 0.088 Uiso 1 1 calc R . .
H22B H 0.2406 0.4276 1.0139 0.088 Uiso 1 1 calc R . .
C23 C 0.2911(3) 0.4635(6) 1.0664(4) 0.076(3) Uani 1 1 d . . .
C24 C 0.3691(3) 0.1116(6) 0.9979(3) 0.094(3) Uani 1 1 d . . .
H24A H 0.3604 0.0638 0.9744 0.141 Uiso 1 1 calc R . .
H24B H 0.3600 0.0936 1.0279 0.141 Uiso 1 1 calc R . .
H24C H 0.4020 0.1200 1.0019 0.141 Uiso 1 1 calc R . .
C25 C 0.5029(4) 0.3448(8) 1.0732(3) 0.100(4) Uani 1 1 d . . .
H25A H 0.5207 0.3593 1.1025 0.120 Uiso 1 1 calc R . .
C26 C 0.5096(4) 0.2712(11) 1.0549(5) 0.144(5) Uani 1 1 d . . .
H26A H 0.4924 0.2549 1.0257 0.216 Uiso 1 1 calc R . .
H26B H 0.5320 0.2307 1.0699 0.216 Uiso 1 1 calc R . .
C27 C 0.5155(3) 0.5570(7) 1.0768(3) 0.108(4) Uani 1 1 d . . .
H27A H 0.5261 0.5331 1.1083 0.162 Uiso 1 1 calc R . .
H27B H 0.5073 0.6214 1.0790 0.162 Uiso 1 1 calc R . .
H27C H 0.5397 0.5514 1.0573 0.162 Uiso 1 1 calc R . .
C28 C 0.4108(4) 0.8403(8) 1.0176(4) 0.124(4) Uani 1 1 d . . .
H28A H 0.4247 0.8340 1.0493 0.148 Uiso 1 1 calc R . .
C29 C 0.4226(5) 0.9046(11) 0.9954(5) 0.169(5) Uani 1 1 d . . .
H29A H 0.4096 0.9134 0.9635 0.253 Uiso 1 1 calc R . .
H29B H 0.4448 0.9460 1.0099 0.253 Uiso 1 1 calc R . .
C30 C 0.3079(3) 0.8699(6) 0.9646(3) 0.107(4) Uani 1 1 d . . .
H30A H 0.3233 0.9214 0.9818 0.160 Uiso 1 1 calc R . .
H30B H 0.2773 0.8645 0.9726 0.160 Uiso 1 1 calc R . .
H30C H 0.3062 0.8804 0.9307 0.160 Uiso 1 1 calc R . .
C31 C 0.1732(3) 0.6402(6) 0.8963(3) 0.094(3) Uani 1 1 d . . .
H31A H 0.1819 0.6771 0.8706 0.140 Uiso 1 1 calc R . .
H31B H 0.1702 0.6798 0.9232 0.140 Uiso 1 1 calc R . .
H31C H 0.1444 0.6098 0.8858 0.140 Uiso 1 1 calc R . .
C32 C 0.1685(3) 0.4255(6) 0.8748(3) 0.082(3) Uani 1 1 d . . .
H32A H 0.1394 0.4558 0.8774 0.099 Uiso 1 1 calc R . .
H32B H 0.1675 0.3630 0.8878 0.099 Uiso 1 1 calc R . .
C33 C 0.1751(3) 0.4202(6) 0.8237(3) 0.091(3) Uani 1 1 d . . .
H33A H 0.1750 0.4835 0.8114 0.109 Uiso 1 1 calc R . .
H33B H 0.2056 0.3950 0.8225 0.109 Uiso 1 1 calc R . .
C34 C 0.1423(4) 0.3656(6) 0.7902(4) 0.093(3) Uani 1 1 d . . .
C36 C 0.3098(3) 0.3747(6) 0.8255(3) 0.083(3) Uani 1 1 d . . .
H36A H 0.2996 0.4361 0.8229 0.100 Uiso 1 1 calc R . .
C37 C 0.2849(3) 0.3100(6) 0.7969(3) 0.078(3) Uani 1 1 d . . .
H37A H 0.2597 0.3285 0.7750 0.094 Uiso 1 1 calc R . .
C38 C 0.2972(3) 0.2194(6) 0.8006(3) 0.078(3) Uani 1 1 d . . .
C39 C 0.3381(3) 0.1990(6) 0.8319(3) 0.076(3) Uani 1 1 d . . .
C40 C 0.3569(3) 0.1100(6) 0.8374(3) 0.088(3) Uani 1 1 d . . .
H40A H 0.3416 0.0608 0.8203 0.106 Uiso 1 1 calc R . .
C41 C 0.3962(3) 0.0928(6) 0.8665(3) 0.097(3) Uani 1 1 d . . .
H41A H 0.4086 0.0330 0.8689 0.116 Uiso 1 1 calc R . .
C42 C 0.4179(3) 0.1649(7) 0.8928(3) 0.091(3) Uani 1 1 d . . .
C43 C 0.4008(3) 0.2516(6) 0.8887(3) 0.080(3) Uani 1 1 d . . .
H43A H 0.4161 0.2997 0.9066 0.095 Uiso 1 1 calc R . .
C44 C 0.3609(3) 0.2703(7) 0.8583(3) 0.075(3) Uani 1 1 d . . .
C45 C 0.2335(3) 0.1668(6) 0.7404(3) 0.082(3) Uani 1 1 d . . .
H45A H 0.2205 0.2285 0.7451 0.098 Uiso 1 1 calc R . .
C46 C 0.2493(3) 0.1650(6) 0.6921(3) 0.097(3) Uani 1 1 d . . .
H46A H 0.2727 0.2113 0.6909 0.145 Uiso 1 1 calc R . .
H46B H 0.2236 0.1779 0.6677 0.145 Uiso 1 1 calc R . .
H46C H 0.2615 0.1045 0.6866 0.145 Uiso 1 1 calc R . .
C47 C 0.1976(3) 0.0954(6) 0.7446(3) 0.085(3) Uani 1 1 d . . .
H47A H 0.1742 0.0992 0.7165 0.102 Uiso 1 1 calc R . .
H47B H 0.2115 0.0340 0.7448 0.102 Uiso 1 1 calc R . .
C48 C 0.1751(3) 0.1058(6) 0.7881(3) 0.089(3) Uani 1 1 d . . .
H48A H 0.1590 0.1650 0.7868 0.107 Uiso 1 1 calc R . .
H48B H 0.1985 0.1060 0.8162 0.107 Uiso 1 1 calc R . .
C49 C 0.1418(3) 0.0285(6) 0.7921(3) 0.090(3) Uani 1 1 d . . .
H49A H 0.1147 0.0377 0.7684 0.108 Uiso 1 1 calc R . .
H49B H 0.1558 -0.0302 0.7849 0.108 Uiso 1 1 calc R . .
C50 C 0.1000(3) -0.0598(7) 0.8460(3) 0.104(4) Uani 1 1 d . . .
H50A H 0.0851 -0.0519 0.8743 0.125 Uiso 1 1 calc R . .
H50B H 0.0761 -0.0651 0.8185 0.125 Uiso 1 1 calc R . .
C51 C 0.1268(4) -0.1455(6) 0.8507(4) 0.132(4) Uani 1 1 d . . .
H51A H 0.1068 -0.1975 0.8535 0.197 Uiso 1 1 calc R . .
H51B H 0.1496 -0.1421 0.8788 0.197 Uiso 1 1 calc R . .
H51C H 0.1418 -0.1536 0.8228 0.197 Uiso 1 1 calc R . .
C52 C 0.1071(3) 0.1086(6) 0.8556(3) 0.098(3) Uani 1 1 d . . .
H52A H 0.1277 0.1604 0.8524 0.118 Uiso 1 1 calc R . .
H52B H 0.1040 0.1028 0.8892 0.118 Uiso 1 1 calc R . .
C53 C 0.0616(3) 0.1301(7) 0.8282(3) 0.115(4) Uani 1 1 d . . .
H53A H 0.0501 0.1872 0.8399 0.173 Uiso 1 1 calc R . .
H53B H 0.0405 0.0804 0.8321 0.173 Uiso 1 1 calc R . .
H53C H 0.0644 0.1368 0.7948 0.173 Uiso 1 1 calc R . .
O5 O 0.36759(18) 0.4912(4) 0.91802(19) 0.080(3) Uani 1 1 d D . .
H5A H 0.356(3) 0.449(4) 0.900(3) 0.12(4) Uiso 1 1 d D . .
C35 C 0.3703(4) 0.5671(8) 0.8894(4) 0.084(4) Uani 0.75 1 d P A 1
H35A H 0.3405 0.5957 0.8824 0.126 Uiso 0.75 1 calc PR A 1
H35B H 0.3805 0.5480 0.8600 0.126 Uiso 0.75 1 calc PR A 1
H35C H 0.3918 0.6111 0.9057 0.126 Uiso 0.75 1 calc PR A 1
O1S O 0.3758(9) 0.648(2) 0.8643(8) 0.129(10) Uani 0.25 1 d PU . 2
O2S O 0.0398(2) 0.7049(5) 1.2329(3) 0.145(3) Uani 1 1 d U . .
O3S O 0.0307(3) 0.0348(6) 1.2212(3) 0.169(4) Uani 1 1 d DU . .
C3S C 0.0511(7) 0.1205(13) 1.2080(8) 0.234(10) Uani 0.80 1 d PDU . .
H3S1 H 0.0272 0.1649 1.1976 0.351 Uiso 0.80 1 calc PR . .
H3S2 H 0.0687 0.1089 1.1825 0.351 Uiso 0.80 1 calc PR . .
H3S3 H 0.0710 0.1450 1.2353 0.351 Uiso 0.80 1 calc PR . .
O4S O 0.6301(3) 0.2529(5) 1.1743(3) 0.155(3) Uani 1 1 d DU . .
C4S C 0.6129(4) 0.1880(9) 1.1386(4) 0.130(5) Uani 0.80 1 d PDU . .
H4S1 H 0.6106 0.2169 1.1076 0.195 Uiso 0.80 1 calc PR . .
H4S2 H 0.5830 0.1672 1.1441 0.195 Uiso 0.80 1 calc PR . .
H4S3 H 0.6334 0.1356 1.1399 0.195 Uiso 0.80 1 calc PR . .
O5S O 0.2138(3) 0.4553(4) 0.7205(2) 0.097(3) Uani 1 1 d DU . .
H5S H 0.192(4) 0.426(7) 0.730(4) 0.14(5) Uiso 1 1 d . . .
C5S C 0.2291(3) 0.4164(7) 0.6804(3) 0.115(4) Uani 1 1 d DU . .
H5S1 H 0.2570 0.3821 0.6903 0.172 Uiso 1 1 calc R . .
H5S2 H 0.2350 0.4651 0.6587 0.172 Uiso 1 1 calc R . .
H5S3 H 0.2059 0.3751 0.6647 0.172 Uiso 1 1 calc R . .
O6S O 0.0280(11) 0.5561(16) 0.1768(14) 0.52(2) Uani 1 1 d DU . .
C6S C 0.023(3) 0.470(3) 0.203(2) 0.67(4) Uani 0.80 1 d PDU . .
H6S1 H -0.0096 0.4586 0.2033 1.008 Uiso 0.80 1 calc PR . .
H6S2 H 0.0377 0.4768 0.2355 1.008 Uiso 0.80 1 calc PR . .
H6S3 H 0.0359 0.4194 0.1879 1.008 Uiso 0.80 1 calc PR . .
O7S O 0.4544(8) 0.0445(14) 0.1448(8) 0.376(12) Uani 1 1 d DU . .
C7S C 0.4491(10) 0.121(2) 0.1123(8) 0.363(19) Uani 0.80 1 d PDU . .
H7S1 H 0.4184 0.1454 0.1106 0.544 Uiso 0.80 1 calc PR . .
H7S2 H 0.4541 0.1000 0.0811 0.544 Uiso 0.80 1 calc PR . .
H7S3 H 0.4710 0.1684 0.1234 0.544 Uiso 0.80 1 calc PR . .
O8S O 0.4246(14) 0.865(3) 0.204(2) 0.87(4) Uani 1 1 d DU . .
C8S C 0.465(2) 0.809(6) 0.218(4) 0.93(5) Uani 0.80 1 d PDU . .
H8S1 H 0.4600 0.7479 0.2044 1.391 Uiso 0.80 1 calc PR . .
H8S2 H 0.4715 0.8049 0.2521 1.391 Uiso 0.80 1 calc PR . .
H8S3 H 0.4909 0.8375 0.2058 1.391 Uiso 0.80 1 calc PR . .
O9S O 0.0611(2) 0.8694(5) 1.1948(2) 0.132(3) 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
Ga N1 2.002(6) . ?
Ga O1 2.010(6) . ?
Ga N3 2.011(7) . ?
Ga N2 2.018(7) . ?
Ga N4 2.027(7) . ?
Ga O5 2.079(6) . ?
Cl C42 1.740(8) . ?
O1 C23 1.259(9) . ?
N1 C4 1.379(9) . ?
N1 C1 1.378(9) . ?
C1 C20 1.392(10) . ?
C1 C2 1.441(10) . ?
O2 C23 1.254(9) . ?
N2 C9 1.368(10) . ?
N2 C6 1.386(10) . ?
C2 C3 1.350(10) . ?
C2 C21 1.490(10) 7_557 ?
N3 C11 1.368(10) . ?
N3 C14 1.370(10) . ?
O3 C34 1.244(10) . ?
C3 C4 1.444(11) . ?
C3 C24 1.501(11) . ?
N4 C19 1.371(9) . ?
N4 C16 1.385(9) . ?
O4 C34 1.240(10) . ?
C4 C5 1.373(10) . ?
N5 C36 1.313(10) . ?
N5 C44 1.351(9) . ?
C5 C6 1.368(11) . ?
C5 H5B 0.9500 . ?
C6 C7 1.472(11) . ?
N6 C38 1.354(9) . ?
N6 C45 1.459(9) . ?
N6 H6A 0.8800 . ?
N7 C50 1.495(10) . ?
N7 C52 1.495(11) . ?
N7 C49 1.501(10) . ?
N7 H7A 0.92(2) . ?
C7 C8 1.360(11) . ?
C7 C25 1.446(13) . ?
C8 C9 1.444(12) . ?
C8 C27 1.517(12) . ?
C9 C10 1.384(11) . ?
C10 C11 1.383(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.436(12) . ?
C12 C13 1.348(11) . ?
C12 C28 1.486(14) . ?
C13 C14 1.443(11) . ?
C13 C30 1.518(12) . ?
C14 C15 1.381(11) . ?
C15 C16 1.379(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.451(11) . ?
C17 C18 1.369(10) . ?
C17 C31 1.503(11) . ?
C18 C19 1.440(10) . ?
C18 C32 1.485(10) . ?
C19 C20 1.393(11) . ?
C20 H20A 0.9500 . ?
C21 C2 1.490(10) 7_557 ?
C21 C22 1.526(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.228(14) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.218(15) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.514(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 C37 1.396(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.441(10) . ?
C39 C44 1.409(10) . ?
C39 C40 1.420(11) . ?
C40 C41 1.364(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.401(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.368(11) . ?
C43 C44 1.400(10) . ?
C43 H43A 0.9500 . ?
C45 C47 1.518(10) . ?
C45 C46 1.530(10) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.511(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.523(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.486(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.505(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O5 C35 1.391(12) . ?
O5 H5A 0.84(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1S O4S 1.82(3) 5_667 ?
O3S C3S 1.468(14) . ?
C3S H3S1 0.9804 . ?
C3S H3S2 0.9804 . ?
C3S H3S3 0.9804 . ?
O4S C4S 1.437(11) . ?
O4S O1S 1.82(3) 5_667 ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O5S C5S 1.417(9) . ?
O5S H5S 0.85(11) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O6S C6S 1.486(18) . ?
C6S H6S1 1.1337 . ?
C6S H6S2 1.1398 . ?
C6S H6S3 1.1395 . ?
O7S C7S 1.448(17) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
O8S C8S 1.47(2) . ?
C8S H8S1 0.9935 . ?
C8S H8S2 0.9931 . ?
C8S H8S3 0.9924 . ?

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
N1 Ga O1 96.2(2) . . ?
N1 Ga N3 176.4(2) . . ?
O1 Ga N3 87.4(2) . . ?
N1 Ga N2 90.5(3) . . ?
O1 Ga N2 86.4(2) . . ?
N3 Ga N2 90.1(3) . . ?
N1 Ga N4 89.2(3) . . ?
O1 Ga N4 96.1(2) . . ?
N3 Ga N4 90.0(3) . . ?
N2 Ga N4 177.5(2) . . ?
N1 Ga O5 87.0(2) . . ?
O1 Ga O5 172.8(2) . . ?
N3 Ga O5 89.5(2) . . ?
N2 Ga O5 87.2(2) . . ?
N4 Ga O5 90.3(2) . . ?
C23 O1 Ga 139.5(5) . . ?
C4 N1 C1 105.0(6) . . ?
C4 N1 Ga 126.4(5) . . ?
C1 N1 Ga 128.5(6) . . ?
N1 C1 C20 123.1(8) . . ?
N1 C1 C2 110.7(7) . . ?
C20 C1 C2 126.1(8) . . ?
C9 N2 C6 106.5(7) . . ?
C9 N2 Ga 127.7(7) . . ?
C6 N2 Ga 125.7(5) . . ?
C3 C2 C1 106.8(7) . . ?
C3 C2 C21 128.2(8) . 7_557 ?
C1 C2 C21 125.0(8) . 7_557 ?
C11 N3 C14 106.1(7) . . ?
C11 N3 Ga 126.4(6) . . ?
C14 N3 Ga 127.5(6) . . ?
C2 C3 C4 106.9(7) . . ?
C2 C3 C24 127.4(8) . . ?
C4 C3 C24 125.7(8) . . ?
C19 N4 C16 105.4(7) . . ?
C19 N4 Ga 128.3(6) . . ?
C16 N4 Ga 126.3(6) . . ?
C5 C4 N1 124.6(8) . . ?
C5 C4 C3 124.9(8) . . ?
N1 C4 C3 110.5(7) . . ?
C36 N5 C44 116.7(7) . . ?
C6 C5 C4 127.2(8) . . ?
C6 C5 H5B 116.4 . . ?
C4 C5 H5B 116.4 . . ?
C5 C6 N2 124.8(7) . . ?
C5 C6 C7 126.0(9) . . ?
N2 C6 C7 109.2(8) . . ?
C38 N6 C45 125.6(7) . . ?
C38 N6 H6A 117.2 . . ?
C45 N6 H6A 117.2 . . ?
C50 N7 C52 112.5(7) . . ?
C50 N7 C49 112.4(7) . . ?
C52 N7 C49 114.4(7) . . ?
C50 N7 H7A 112(5) . . ?
C52 N7 H7A 109(5) . . ?
C49 N7 H7A 95(5) . . ?
C8 C7 C25 125.5(9) . . ?
C8 C7 C6 106.4(8) . . ?
C25 C7 C6 128.0(10) . . ?
C7 C8 C9 107.3(8) . . ?
C7 C8 C27 127.7(9) . . ?
C9 C8 C27 124.9(10) . . ?
N2 C9 C10 123.6(9) . . ?
N2 C9 C8 110.5(8) . . ?
C10 C9 C8 125.9(9) . . ?
C11 C10 C9 126.9(8) . . ?
C11 C10 H10A 116.6 . . ?
C9 C10 H10A 116.6 . . ?
N3 C11 C10 125.3(8) . . ?
N3 C11 C12 109.8(8) . . ?
C10 C11 C12 124.9(9) . . ?
C13 C12 C11 107.6(8) . . ?
C13 C12 C28 129.3(10) . . ?
C11 C12 C28 123.0(11) . . ?
C12 C13 C14 106.3(8) . . ?
C12 C13 C30 129.9(9) . . ?
C14 C13 C30 123.8(10) . . ?
N3 C14 C15 124.0(8) . . ?
N3 C14 C13 110.2(8) . . ?
C15 C14 C13 125.8(10) . . ?
C16 C15 C14 127.6(8) . . ?
C16 C15 H15A 116.2 . . ?
C14 C15 H15A 116.2 . . ?
C15 C16 N4 124.1(8) . . ?
C15 C16 C17 126.1(8) . . ?
N4 C16 C17 109.7(7) . . ?
C18 C17 C16 107.4(7) . . ?
C18 C17 C31 127.0(8) . . ?
C16 C17 C31 125.6(8) . . ?
C17 C18 C19 105.7(7) . . ?
C17 C18 C32 128.6(8) . . ?
C19 C18 C32 125.5(8) . . ?
N4 C19 C20 122.8(8) . . ?
N4 C19 C18 111.8(7) . . ?
C20 C19 C18 125.4(8) . . ?
C19 C20 C1 127.8(7) . . ?
C19 C20 H20A 116.1 . . ?
C1 C20 H20A 116.1 . . ?
C2 C21 C22 113.0(6) 7_557 . ?
C2 C21 H21A 109.0 7_557 . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 7_557 . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.9(7) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
O2 C23 O1 122.2(7) . . ?
O2 C23 C22 118.0(8) . . ?
O1 C23 C22 119.7(8) . . ?
C3 C24 H24A 109.5 . . ?
C3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 123.7(10) . . ?
C26 C25 H25A 118.1 . . ?
C7 C25 H25A 118.1 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C8 C27 H27A 109.5 . . ?
C8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C8 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C12 125.5(13) . . ?
C29 C28 H28A 117.2 . . ?
C12 C28 H28A 117.3 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C13 C30 H30A 109.5 . . ?
C13 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C13 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C33 110.5(7) . . ?
C18 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 118.9(8) . . ?
C34 C33 H33A 107.6 . . ?
C32 C33 H33A 107.6 . . ?
C34 C33 H33B 107.6 . . ?
C32 C33 H33B 107.6 . . ?
H33A C33 H33B 107.0 . . ?
O4 C34 O3 124.0(9) . . ?
O4 C34 C33 118.2(10) . . ?
O3 C34 C33 117.8(10) . . ?
N5 C36 C37 125.5(8) . . ?
N5 C36 H36A 117.3 . . ?
C37 C36 H36A 117.3 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
N6 C38 C37 122.4(8) . . ?
N6 C38 C39 121.5(8) . . ?
C37 C38 C39 116.1(8) . . ?
C44 C39 C40 117.8(8) . . ?
C44 C39 C38 119.1(8) . . ?
C40 C39 C38 123.2(8) . . ?
C41 C40 C39 122.1(8) . . ?
C41 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
C40 C41 C42 118.9(8) . . ?
C40 C41 H41A 120.6 . . ?
C42 C41 H41A 120.5 . . ?
C43 C42 C41 120.9(8) . . ?
C43 C42 Cl 120.2(7) . . ?
C41 C42 Cl 118.9(8) . . ?
C42 C43 C44 120.7(8) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.7 . . ?
N5 C44 C43 117.6(8) . . ?
N5 C44 C39 122.8(7) . . ?
C43 C44 C39 119.6(8) . . ?
N6 C45 C47 110.1(6) . . ?
N6 C45 C46 109.4(6) . . ?
C47 C45 C46 112.0(7) . . ?
N6 C45 H45A 108.4 . . ?
C47 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C45 113.7(7) . . ?
C48 C47 H47A 108.8 . . ?
C45 C47 H47A 108.8 . . ?
C48 C47 H47B 108.9 . . ?
C45 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 111.2(7) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N7 C49 C48 112.4(7) . . ?
N7 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
N7 C49 H49B 109.1 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 N7 113.1(8) . . ?
C51 C50 H50A 109.0 . . ?
N7 C50 H50A 109.0 . . ?
C51 C50 H50B 108.9 . . ?
N7 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C53 113.8(7) . . ?
N7 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
N7 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 O5 Ga 125.2(6) . . ?
C35 O5 H5A 107(6) . . ?
Ga O5 H5A 110(6) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
O3S C3S H3S1 109.7 . . ?
O3S C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 109.4 . . ?
O3S C3S H3S3 109.3 . . ?
H3S1 C3S H3S3 109.4 . . ?
H3S2 C3S H3S3 109.4 . . ?
C4S O4S O1S 95.6(11) . 5_667 ?
O4S C4S H4S1 109.4 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5S 114(7) . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.4 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O6S C6S H6S1 125.3 . . ?
O6S C6S H6S2 125.9 . . ?
H6S1 C6S H6S2 89.3 . . ?
O6S C6S H6S3 125.9 . . ?
H6S1 C6S H6S3 89.7 . . ?
H6S2 C6S H6S3 89.2 . . ?
O7S C7S H7S1 109.9 . . ?
O7S C7S H7S2 109.2 . . ?
H7S1 C7S H7S2 109.5 . . ?
O7S C7S H7S3 109.4 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
O8S C8S H8S1 110.1 . . ?
O8S C8S H8S2 114.3 . . ?
H8S1 C8S H8S2 102.4 . . ?
O8S C8S H8S3 108.0 . . ?
H8S1 C8S H8S3 105.8 . . ?
H8S2 C8S H8S3 115.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A N5 0.84(2) 1.85(3) 2.668(8) 164(9) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        44.52
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.018
_refine_diff_density_min         -0.011
_refine_diff_density_rms         0.002
_database_code_depnum_ccdc_archive 'CCDC 904065'
