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

#######################################################################
#
#                 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_w

#================================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 Ga N2 O6.50'
_chemical_formula_weight         581.19

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   20.3073(13)
_cell_length_b                   10.8593(4)
_cell_length_c                   25.026(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.129(8)
_cell_angle_gamma                90.00
_cell_volume                     5181.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11515
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      29.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11515
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         29.11
_reflns_number_total             5989
_reflns_number_gt                4138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1536P)²+26.9562P] 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     SHELXL
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5989
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2698
_refine_ls_wR_factor_gt          0.2374
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.14770(3) 0.12510(5) 0.13681(2) 0.0257(3) Uani 1 1 d . . .
O1 O 0.1996(4) -0.0516(6) 0.1747(3) 0.0814(19) Uani 1 1 d . . .
O2 O 0.0880(4) -0.0589(7) 0.1257(3) 0.0833(19) Uani 1 1 d . . .
O3 O 0.1918(5) 0.2049(7) 0.2204(3) 0.092(2) Uani 1 1 d . . .
O4 O 0.0930(5) 0.1242(10) 0.2169(4) 0.125(4) Uani 1 1 d . . .
O5 O 0.1341(4) 0.3214(7) 0.1045(3) 0.0780(18) Uani 1 1 d . . .
O6 O 0.0390(4) 0.2045(6) 0.0797(3) 0.0822(19) Uani 1 1 d . . .
N1 N 0.2576(4) 0.1674(7) 0.1336(3) 0.0670(19) Uani 1 1 d . . .
N2 N 0.1508(4) 0.0665(8) 0.0489(3) 0.071(2) Uani 1 1 d . . .
C1 C 0.2018(5) -0.3197(8) 0.1731(4) 0.064(2) Uani 1 1 d . . .
C2 C 0.1448(5) -0.2440(7) 0.1665(4) 0.059(2) Uani 1 1 d . . .
C3 C 0.0860(5) -0.2910(9) 0.1775(4) 0.073(2) Uani 1 1 d . . .
H3A H 0.0476 -0.2394 0.1717 0.088 Uiso 1 1 calc R . .
C4 C 0.0822(6) -0.4088(9) 0.1964(5) 0.084(3) Uani 1 1 d . . .
H4A H 0.0434 -0.4369 0.2044 0.101 Uiso 1 1 calc R . .
C5 C 0.1421(8) -0.4857(10) 0.2029(5) 0.104(4) Uani 1 1 d . . .
H5A H 0.1420 -0.5661 0.2157 0.124 Uiso 1 1 calc R . .
C6 C 0.1998(6) -0.4441(8) 0.1908(4) 0.075(3) Uani 1 1 d . . .
H6A H 0.2371 -0.4969 0.1942 0.091 Uiso 1 1 calc R . .
C7 C 0.2628(5) -0.2790(8) 0.1571(4) 0.066(2) Uani 1 1 d . . .
C8 C 0.3325(5) -0.2879(8) 0.1941(4) 0.068(2) Uani 1 1 d . . .
C9 C 0.3859(7) -0.2560(12) 0.1753(5) 0.095(3) Uani 1 1 d . . .
H9A H 0.4320 -0.2584 0.2003 0.114 Uiso 1 1 calc R . .
C10 C 0.3715(9) -0.2196(14) 0.1183(7) 0.120(5) Uani 1 1 d . . .
H10A H 0.4083 -0.2067 0.1048 0.144 Uiso 1 1 calc R . .
C11 C 0.3044(8) -0.2032(12) 0.0832(5) 0.094(3) Uani 1 1 d . . .
H11A H 0.2947 -0.1680 0.0474 0.113 Uiso 1 1 calc R . .
C12 C 0.2515(7) -0.2394(11) 0.1015(4) 0.087(3) Uani 1 1 d . . .
H12A H 0.2058 -0.2378 0.0758 0.105 Uiso 1 1 calc R . .
C13 C 0.1439(5) -0.1157(9) 0.1541(4) 0.065(2) Uani 1 1 d . . .
C14 C 0.1489(6) 0.1755(10) 0.2455(4) 0.077(3) Uani 1 1 d . . .
C15 C 0.3122(5) 0.2210(12) 0.1748(4) 0.088(3) Uani 1 1 d . . .
H15A H 0.3053 0.2402 0.2087 0.105 Uiso 1 1 calc R . .
C16 C 0.3750(7) 0.2491(17) 0.1715(5) 0.126(6) Uani 1 1 d . . .
H16A H 0.4087 0.2912 0.2006 0.151 Uiso 1 1 calc R . .
C17 C 0.3872(7) 0.2128(18) 0.1231(8) 0.149(8) Uani 1 1 d . . .
H17A H 0.4314 0.2242 0.1206 0.179 Uiso 1 1 calc R . .
C18 C 0.3316(6) 0.1561(12) 0.0751(5) 0.090(3) Uani 1 1 d . . .
C19 C 0.2682(5) 0.1365(8) 0.0834(4) 0.068(2) Uani 1 1 d . . .
C20 C 0.3382(9) 0.1189(14) 0.0227(7) 0.117(5) Uani 1 1 d . . .
H20A H 0.3816 0.1232 0.0181 0.140 Uiso 1 1 calc R . .
C21 C 0.2813(9) 0.0767(16) -0.0210(7) 0.118(5) Uani 1 1 d . . .
H21A H 0.2853 0.0626 -0.0565 0.142 Uiso 1 1 calc R . .
C22 C 0.2187(6) 0.0548(10) -0.0135(5) 0.081(3) Uani 1 1 d . . .
C23 C 0.1603(8) 0.0066(11) -0.0556(5) 0.104(4) Uani 1 1 d . . .
H23A H 0.1632 -0.0148 -0.0907 0.124 Uiso 1 1 calc R . .
C24 C 0.0979(7) -0.0099(12) -0.0457(5) 0.098(4) Uani 1 1 d . . .
H24A H 0.0583 -0.0424 -0.0733 0.117 Uiso 1 1 calc R . .
C25 C 0.0976(6) 0.0237(12) 0.0060(5) 0.096(4) Uani 1 1 d . . .
H25A H 0.0552 0.0157 0.0122 0.115 Uiso 1 1 calc R . .
C26 C 0.2111(5) 0.0841(9) 0.0397(4) 0.067(2) Uani 1 1 d . . .
C27 C 0.0309(5) 0.4077(8) 0.0381(3) 0.057(2) Uani 1 1 d . . .
C28 C -0.0288(5) 0.3833(8) -0.0075(4) 0.064(2) Uani 1 1 d . . .
H28A H -0.0486 0.3051 -0.0123 0.077 Uiso 1 1 calc R . .
C29 C -0.0594(5) 0.4766(8) -0.0464(4) 0.065(2) Uani 1 1 d . . .
H29A H -0.0991 0.4603 -0.0779 0.078 Uiso 1 1 calc R . .
C30 C 0.0700(5) 0.3038(9) 0.0753(4) 0.068(2) Uani 1 1 d . . .
OW1 O 0.0000 -0.0473(16) 0.2500 0.282(16) Uani 1 2 d S . .
HW1A H 0.0299 -0.0247 0.2815 0.423 Uiso 0.50 1 d PR . .
HW1B H -0.0134 0.0148 0.2283 0.423 Uiso 0.50 1 d PR . .


_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 O3 2.154(8) . ?
Ga1 O1 2.237(6) . ?
Ga1 O5 2.263(7) . ?
Ga1 O2 2.304(7) . ?
Ga1 N1 2.307(8) . ?
Ga1 N2 2.311(8) . ?
Ga1 O6 2.342(7) . ?
O1 C13 1.276(10) . ?
O2 C13 1.273(10) . ?
O3 C14 1.278(12) . ?
O4 C14 1.247(13) . ?
O5 C30 1.269(12) . ?
O6 C30 1.272(11) . ?
N1 C15 1.357(12) . ?
N1 C19 1.388(12) . ?
N2 C25 1.317(12) . ?
N2 C26 1.336(12) . ?
C1 C2 1.383(12) . ?
C1 C6 1.426(13) . ?
C1 C7 1.493(13) . ?
C2 C3 1.411(13) . ?
C2 C13 1.427(12) . ?
C3 C4 1.374(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.437(17) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(16) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.399(13) . ?
C7 C8 1.402(13) . ?
C8 C9 1.366(14) . ?
C8 C14 1.481(14) 4_545 ?
C9 C10 1.411(18) . ?
C9 H9A 0.9300 . ?
C10 C11 1.356(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(16) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C8 1.481(14) 4 ?
C15 C16 1.341(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.47(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(14) . ?
C18 C20 1.421(19) . ?
C19 C26 1.412(14) . ?
C20 C21 1.37(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(17) . ?
C21 H21A 0.9300 . ?
C22 C23 1.389(16) . ?
C22 C26 1.426(14) . ?
C23 C24 1.384(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.346(15) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C27 C29 1.369(12) 5_565 ?
C27 C28 1.374(12) . ?
C27 C30 1.503(12) . ?
C28 C29 1.395(11) . ?
C28 H28A 0.9300 . ?
C29 C27 1.369(12) 5_565 ?
C29 H29A 0.9300 . ?
OW1 HW1A 0.8500 . ?
OW1 HW1B 0.8500 . ?

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
O3 Ga1 O1 87.5(3) . . ?
O3 Ga1 O5 85.8(3) . . ?
O1 Ga1 O5 160.3(3) . . ?
O3 Ga1 O2 119.5(3) . . ?
O1 Ga1 O2 57.2(3) . . ?
O5 Ga1 O2 141.2(2) . . ?
O3 Ga1 N1 82.5(3) . . ?
O1 Ga1 N1 82.3(3) . . ?
O5 Ga1 N1 78.5(3) . . ?
O2 Ga1 N1 130.1(3) . . ?
O3 Ga1 N2 153.7(3) . . ?
O1 Ga1 N2 90.2(3) . . ?
O5 Ga1 N2 87.6(3) . . ?
O2 Ga1 N2 80.3(3) . . ?
N1 Ga1 N2 71.2(3) . . ?
O3 Ga1 O6 115.7(3) . . ?
O1 Ga1 O6 141.4(2) . . ?
O5 Ga1 O6 57.4(2) . . ?
O2 Ga1 O6 84.2(2) . . ?
N1 Ga1 O6 128.7(3) . . ?
N2 Ga1 O6 81.3(3) . . ?
C13 O1 Ga1 94.3(6) . . ?
C13 O2 Ga1 91.2(6) . . ?
C14 O3 Ga1 104.6(7) . . ?
C30 O5 Ga1 92.2(6) . . ?
C30 O6 Ga1 88.6(6) . . ?
C15 N1 C19 116.8(9) . . ?
C15 N1 Ga1 127.3(7) . . ?
C19 N1 Ga1 115.9(6) . . ?
C25 N2 C26 116.9(9) . . ?
C25 N2 Ga1 126.2(7) . . ?
C26 N2 Ga1 116.9(6) . . ?
C2 C1 C6 119.2(9) . . ?
C2 C1 C7 122.0(8) . . ?
C6 C1 C7 118.6(9) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C13 123.7(9) . . ?
C3 C2 C13 116.6(8) . . ?
C4 C3 C2 123.7(10) . . ?
C4 C3 H3A 118.2 . . ?
C2 C3 H3A 118.2 . . ?
C3 C4 C5 115.8(11) . . ?
C3 C4 H4A 122.1 . . ?
C5 C4 H4A 122.1 . . ?
C6 C5 C4 122.1(10) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 119.6(10) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
C12 C7 C8 117.4(10) . . ?
C12 C7 C1 119.4(9) . . ?
C8 C7 C1 123.0(8) . . ?
C9 C8 C7 119.8(10) . . ?
C9 C8 C14 117.7(10) . 4_545 ?
C7 C8 C14 122.5(9) . 4_545 ?
C8 C9 C10 120.4(12) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.3(12) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 118.5(11) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
C11 C12 C7 123.0(11) . . ?
C11 C12 H12A 118.5 . . ?
C7 C12 H12A 118.5 . . ?
O2 C13 O1 117.2(9) . . ?
O2 C13 C2 122.5(8) . . ?
O1 C13 C2 120.1(8) . . ?
O4 C14 O3 117.9(11) . . ?
O4 C14 C8 124.7(11) . 4 ?
O3 C14 C8 117.2(10) . 4 ?
C16 C15 N1 126.6(11) . . ?
C16 C15 H15A 116.7 . . ?
N1 C15 H15A 116.7 . . ?
C15 C16 C17 116.9(13) . . ?
C15 C16 H16A 121.6 . . ?
C17 C16 H16A 121.6 . . ?
C16 C17 C18 121.3(12) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C20 118.7(12) . . ?
C19 C18 C17 115.6(12) . . ?
C20 C18 C17 125.7(13) . . ?
N1 C19 C18 122.6(10) . . ?
N1 C19 C26 117.2(9) . . ?
C18 C19 C26 120.2(10) . . ?
C21 C20 C18 120.8(13) . . ?
C21 C20 H20A 119.6 . . ?
C18 C20 H20A 119.6 . . ?
C20 C21 C22 121.1(13) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C23 123.5(12) . . ?
C21 C22 C26 119.6(12) . . ?
C23 C22 C26 117.0(10) . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 116.3(11) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
N2 C25 C24 127.3(11) . . ?
N2 C25 H25A 116.4 . . ?
C24 C25 H25A 116.4 . . ?
N2 C26 C19 118.8(9) . . ?
N2 C26 C22 121.9(10) . . ?
C19 C26 C22 119.3(9) . . ?
C29 C27 C28 120.6(8) 5_565 . ?
C29 C27 C30 119.3(8) 5_565 . ?
C28 C27 C30 119.7(8) . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C27 C29 C28 119.8(8) 5_565 . ?
C27 C29 H29A 120.1 5_565 . ?
C28 C29 H29A 120.1 . . ?
O5 C30 O6 121.2(9) . . ?
O5 C30 C27 117.5(8) . . ?
O6 C30 C27 121.3(9) . . ?
HW1A OW1 HW1B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.038
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 953555'
#######################################################################
#
#                 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_w

#================================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 In N2 O6.50'
_chemical_formula_weight         626.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   20.347(4)
_cell_length_b                   10.869(2)
_cell_length_c                   25.052(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.29(3)
_cell_angle_gamma                90.00
_cell_volume                     5196.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23328
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23328
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5893
_reflns_number_gt                3724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)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         5893
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
In1 In -0.14774(2) 1.37520(3) -0.136654(17) 0.03934(16) Uani 1 1 d . . .
O1 O -0.0884(2) 1.5590(4) -0.1245(2) 0.0544(11) Uani 1 1 d . . .
O2 O -0.2010(2) 1.5515(3) -0.17357(18) 0.0504(11) Uani 1 1 d . . .
O3 O -0.1909(3) 1.2940(4) -0.21960(19) 0.0619(13) Uani 1 1 d . . .
O4 O -0.0948(3) 1.3775(7) -0.2179(3) 0.099(2) Uani 1 1 d . . .
O5 O -0.0390(3) 1.2943(4) -0.0797(2) 0.0587(12) Uani 1 1 d . . .
O6 O -0.1325(2) 1.1813(4) -0.10448(19) 0.0543(11) Uani 1 1 d . . .
N1 N -0.2588(3) 1.3325(5) -0.1332(2) 0.0501(12) Uani 1 1 d . . .
N2 N -0.1511(3) 1.4320(5) -0.0486(2) 0.0511(13) Uani 1 1 d . . .
C1 C -0.2015(3) 1.8214(5) -0.1729(2) 0.0474(15) Uani 1 1 d . . .
C2 C -0.1443(3) 1.7466(5) -0.1671(2) 0.0481(15) Uani 1 1 d . . .
C3 C -0.0867(4) 1.7908(6) -0.1787(3) 0.0555(16) Uani 1 1 d . . .
H3A H -0.0485 1.7395 -0.1740 0.067 Uiso 1 1 calc R . .
C4 C -0.0856(4) 1.9106(6) -0.1971(3) 0.064(2) Uani 1 1 d . . .
H4A H -0.0471 1.9400 -0.2051 0.076 Uiso 1 1 calc R . .
C5 C -0.1428(5) 1.9862(6) -0.2035(3) 0.065(2) Uani 1 1 d . . .
H5A H -0.1430 2.0666 -0.2162 0.078 Uiso 1 1 calc R . .
C6 C -0.1989(4) 1.9429(5) -0.1911(3) 0.0564(17) Uani 1 1 d . . .
H6A H -0.2363 1.9954 -0.1947 0.068 Uiso 1 1 calc R . .
C7 C -0.2623(4) 1.7806(5) -0.1567(3) 0.0500(15) Uani 1 1 d . . .
C8 C -0.3322(4) 1.7881(5) -0.1940(3) 0.0505(15) Uani 1 1 d . . .
C9 C -0.3867(5) 1.7546(7) -0.1751(3) 0.069(2) Uani 1 1 d . . .
H9A H -0.4328 1.7615 -0.1998 0.083 Uiso 1 1 calc R . .
C10 C -0.3732(5) 1.7114(7) -0.1205(4) 0.077(2) Uani 1 1 d . . .
H10A H -0.4098 1.6864 -0.1088 0.092 Uiso 1 1 calc R . .
C11 C -0.3047(5) 1.7055(7) -0.0833(3) 0.075(2) Uani 1 1 d . . .
H11A H -0.2949 1.6787 -0.0461 0.089 Uiso 1 1 calc R . .
C12 C -0.2519(4) 1.7394(6) -0.1017(3) 0.0614(19) Uani 1 1 d . . .
H12A H -0.2062 1.7348 -0.0762 0.074 Uiso 1 1 calc R . .
C13 C -0.1441(3) 1.6115(5) -0.1539(3) 0.0473(14) Uani 1 1 d . . .
C14 C -0.1489(4) 1.3235(7) -0.2446(3) 0.0576(17) Uani 1 1 d . . .
C15 C -0.0312(3) 1.0935(5) -0.0386(2) 0.0408(13) Uani 1 1 d . . .
C16 C 0.0279(3) 1.1171(5) 0.0085(3) 0.0455(14) Uani 1 1 d . . .
H16A H 0.0465 1.1962 0.0145 0.055 Uiso 1 1 calc R . .
C17 C 0.0596(3) 1.0254(5) 0.0464(3) 0.0467(14) Uani 1 1 d . . .
H17A H 0.0999 1.0422 0.0773 0.056 Uiso 1 1 calc R . .
C18 C -0.0689(4) 1.1944(5) -0.0768(3) 0.0483(15) Uani 1 1 d . . .
C19 C -0.3115(4) 1.2805(7) -0.1744(3) 0.065(2) Uani 1 1 d . . .
H19A H -0.3051 1.2590 -0.2082 0.077 Uiso 1 1 calc R . .
C20 C -0.3765(4) 1.2570(9) -0.1687(4) 0.087(3) Uani 1 1 d . . .
H20A H -0.4124 1.2198 -0.1981 0.104 Uiso 1 1 calc R . .
C21 C -0.3861(5) 1.2896(10) -0.1196(4) 0.090(3) Uani 1 1 d . . .
H21A H -0.4291 1.2747 -0.1155 0.108 Uiso 1 1 calc R . .
C22 C -0.3330(4) 1.3447(7) -0.0756(3) 0.065(2) Uani 1 1 d . . .
C23 C -0.2691(3) 1.3640(5) -0.0850(3) 0.0500(15) Uani 1 1 d . . .
C24 C -0.3386(5) 1.3759(8) -0.0227(4) 0.081(3) Uani 1 1 d . . .
H24A H -0.3808 1.3620 -0.0171 0.097 Uiso 1 1 calc R . .
C25 C -0.2848(6) 1.4252(8) 0.0202(4) 0.082(3) Uani 1 1 d . . .
H25A H -0.2906 1.4458 0.0543 0.098 Uiso 1 1 calc R . .
C26 C -0.2189(4) 1.4458(6) 0.0132(3) 0.0599(18) Uani 1 1 d . . .
C27 C -0.1590(5) 1.4929(7) 0.0563(4) 0.077(2) Uani 1 1 d . . .
H27A H -0.1611 1.5118 0.0920 0.092 Uiso 1 1 calc R . .
C28 C -0.0989(5) 1.5104(8) 0.0458(4) 0.084(3) Uani 1 1 d . . .
H28A H -0.0594 1.5419 0.0738 0.101 Uiso 1 1 calc R . .
C29 C -0.0971(4) 1.4808(7) -0.0070(3) 0.068(2) Uani 1 1 d . . .
H29A H -0.0560 1.4957 -0.0142 0.081 Uiso 1 1 calc R . .
C30 C -0.2113(4) 1.4160(5) -0.0393(3) 0.0494(15) Uani 1 1 d . . .
OW1 O 0.0000 0.4562(10) 0.2500 0.182(7) Uani 1 2 d S . .
HW1A H -0.0328 0.4501 0.2635 0.274 Uiso 0.50 1 d PR . .
HW1B H 0.0038 0.3889 0.2340 0.274 Uiso 0.50 1 d PR . .


_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
In1 O3 2.146(4) . ?
In1 O2 2.238(4) . ?
In1 O6 2.239(4) . ?
In1 O1 2.300(4) . ?
In1 N2 2.315(5) . ?
In1 N1 2.338(5) . ?
In1 O5 2.348(5) . ?
In1 C13 2.610(6) . ?
In1 C18 2.648(6) . ?
O1 C13 1.255(7) . ?
O2 C13 1.269(7) . ?
O3 C14 1.265(9) . ?
O4 C14 1.222(9) . ?
O5 C18 1.258(7) . ?
O6 C18 1.248(8) . ?
N1 C19 1.329(8) . ?
N1 C23 1.341(8) . ?
N2 C29 1.333(9) . ?
N2 C30 1.336(8) . ?
C1 C2 1.386(9) . ?
C1 C6 1.404(8) . ?
C1 C7 1.496(9) . ?
C2 C3 1.387(9) . ?
C2 C13 1.504(8) . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.393(9) . ?
C7 C8 1.407(9) . ?
C8 C9 1.395(10) . ?
C8 C14 1.501(9) 4_454 ?
C9 C10 1.383(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.358(11) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C8 1.501(9) 4_444 ?
C15 C16 1.385(8) . ?
C15 C17 1.402(8) 5_575 ?
C15 C18 1.483(8) . ?
C16 C17 1.374(8) . ?
C16 H16A 0.9300 . ?
C17 C15 1.402(8) 5_575 ?
C17 H17A 0.9300 . ?
C19 C20 1.402(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.357(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.385(12) . ?
C21 H21A 0.9300 . ?
C22 C24 1.410(12) . ?
C22 C23 1.415(10) . ?
C23 C30 1.442(10) . ?
C24 C25 1.352(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.429(12) . ?
C25 H25A 0.9300 . ?
C26 C30 1.413(9) . ?
C26 C27 1.414(11) . ?
C27 C28 1.352(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.375(11) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
OW1 HW1A 0.8500 . ?
OW1 HW1B 0.8500 . ?

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
O3 In1 O2 88.58(16) . . ?
O3 In1 O6 85.43(16) . . ?
O2 In1 O6 160.33(17) . . ?
O3 In1 O1 120.38(18) . . ?
O2 In1 O1 57.81(16) . . ?
O6 In1 O1 140.30(16) . . ?
O3 In1 N2 153.6(2) . . ?
O2 In1 N2 89.77(18) . . ?
O6 In1 N2 87.34(18) . . ?
O1 In1 N2 80.22(18) . . ?
O3 In1 N1 82.9(2) . . ?
O2 In1 N1 81.36(17) . . ?
O6 In1 N1 79.31(18) . . ?
O1 In1 N1 129.64(18) . . ?
N2 In1 N1 70.72(19) . . ?
O3 In1 O5 114.69(18) . . ?
O2 In1 O5 142.25(16) . . ?
O6 In1 O5 56.33(16) . . ?
O1 In1 O5 84.48(15) . . ?
N2 In1 O5 81.56(18) . . ?
N1 In1 O5 128.51(17) . . ?
O3 In1 C13 105.67(18) . . ?
O2 In1 C13 29.07(17) . . ?
O6 In1 C13 167.84(18) . . ?
O1 In1 C13 28.74(17) . . ?
N2 In1 C13 84.7(2) . . ?
N1 In1 C13 106.54(19) . . ?
O5 In1 C13 113.22(18) . . ?
O3 In1 C18 101.95(18) . . ?
O2 In1 C18 168.75(18) . . ?
O6 In1 C18 28.01(18) . . ?
O1 In1 C18 112.46(19) . . ?
N2 In1 C18 82.57(18) . . ?
N1 In1 C18 103.7(2) . . ?
O5 In1 C18 28.36(18) . . ?
C13 In1 C18 141.0(2) . . ?
C13 O1 In1 89.5(4) . . ?
C13 O2 In1 92.0(3) . . ?
C14 O3 In1 104.8(4) . . ?
C18 O5 In1 89.2(4) . . ?
C18 O6 In1 94.6(4) . . ?
C19 N1 C23 118.2(6) . . ?
C19 N1 In1 125.9(5) . . ?
C23 N1 In1 115.9(4) . . ?
C29 N2 C30 118.2(6) . . ?
C29 N2 In1 124.2(5) . . ?
C30 N2 In1 117.6(4) . . ?
C2 C1 C6 117.5(6) . . ?
C2 C1 C7 122.7(5) . . ?
C6 C1 C7 119.6(6) . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 C13 122.2(6) . . ?
C3 C2 C13 116.5(6) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 121.8(7) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C12 C7 C8 116.5(7) . . ?
C12 C7 C1 120.5(6) . . ?
C8 C7 C1 122.9(6) . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 C14 117.5(7) . 4_454 ?
C7 C8 C14 122.4(6) . 4_454 ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 119.3(8) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C7 123.8(8) . . ?
C11 C12 H12A 118.1 . . ?
C7 C12 H12A 118.1 . . ?
O1 C13 O2 120.7(5) . . ?
O1 C13 C2 120.4(5) . . ?
O2 C13 C2 118.9(5) . . ?
O1 C13 In1 61.8(3) . . ?
O2 C13 In1 59.0(3) . . ?
C2 C13 In1 177.0(4) . . ?
O4 C14 O3 119.0(7) . . ?
O4 C14 C8 123.2(8) . 4_444 ?
O3 C14 C8 117.8(6) . 4_444 ?
C16 C15 C17 118.9(5) . 5_575 ?
C16 C15 C18 121.0(5) . . ?
C17 C15 C18 119.7(5) 5_575 . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C15 120.0(5) . 5_575 ?
C16 C17 H17A 120.0 . . ?
C15 C17 H17A 120.0 5_575 . ?
O6 C18 O5 119.7(5) . . ?
O6 C18 C15 118.6(6) . . ?
O5 C18 C15 121.6(6) . . ?
O6 C18 In1 57.4(3) . . ?
O5 C18 In1 62.4(3) . . ?
C15 C18 In1 172.0(5) . . ?
N1 C19 C20 122.3(8) . . ?
N1 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 118.8(8) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C20 C21 C22 121.2(8) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C21 C22 C24 124.0(8) . . ?
C21 C22 C23 116.1(8) . . ?
C24 C22 C23 119.9(8) . . ?
N1 C23 C22 123.5(7) . . ?
N1 C23 C30 118.5(6) . . ?
C22 C23 C30 118.0(6) . . ?
C25 C24 C22 122.4(8) . . ?
C25 C24 H24A 118.8 . . ?
C22 C24 H24A 118.8 . . ?
C24 C25 C26 120.0(8) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C30 C26 C27 116.9(7) . . ?
C30 C26 C25 119.2(8) . . ?
C27 C26 C25 123.9(8) . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 118.8(8) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
N2 C29 C28 123.7(8) . . ?
N2 C29 H29A 118.1 . . ?
C28 C29 H29A 118.1 . . ?
N2 C30 C26 122.3(7) . . ?
N2 C30 C23 117.2(6) . . ?
C26 C30 C23 120.5(6) . . ?
HW1A OW1 HW1B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 953556'
