# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SNNU-5-Al
_database_code_depnum_ccdc_archive 'CCDC 1535713'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H22 Al3 N0 O16'
_chemical_formula_weight         863.54

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   27.3814(9)
_cell_length_b                   27.3814(9)
_cell_length_c                   71.344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     46324(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7938
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            376501
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.46
_reflns_number_total             10617
_reflns_number_gt                9208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1229P)²+152.8841P] 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         10617
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2444
_refine_ls_wR_factor_gt          0.2277
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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
Al1 Al 0.33239(4) -0.00094(4) 0.0833 0.0162(2) Uani 1 2 d S . .
Al2 Al 0.20597(3) -0.07345(3) 0.069967(10) 0.0147(2) Uani 1 1 d . . .
C1 C 0.09188(13) -0.33694(12) 0.03490(4) 0.0299(7) Uani 1 1 d . . .
H1 H 0.0692 -0.3717 0.0286 0.036 Uiso 1 1 calc R . .
C2 C 0.09841(13) -0.28783(12) 0.02706(4) 0.0282(6) Uani 1 1 d . . .
C3 C 0.19073(11) -0.18131(11) 0.06340(3) 0.0181(5) Uani 1 1 d . . .
C4 C 0.08388(11) -0.54729(11) 0.08097(4) 0.0202(6) Uani 1 1 d . . .
C5 C 0.15741(12) -0.23593(11) 0.05312(4) 0.0218(6) Uani 1 1 d . . .
C6 C 0.13098(12) -0.23674(12) 0.03633(4) 0.0242(6) Uani 1 1 d . . .
H6 H 0.1351 -0.2028 0.0313 0.029 Uiso 1 1 calc R . .
C7 C -0.00257(11) -0.30264(11) -0.04542(4) 0.0196(5) Uani 1 1 d . . .
C8 C 0.02186(12) -0.29843(11) -0.02637(4) 0.0229(6) Uani 1 1 d . . .
C9 C 0.07170(15) -0.32652(13) -0.00538(4) 0.0352(8) Uani 1 1 d . . .
H9 H 0.0886 -0.3488 -0.0029 0.042 Uiso 1 1 calc R . .
C10 C 0.02115(13) -0.26293(12) -0.01280(4) 0.0270(6) Uani 1 1 d . . .
H10 H 0.0037 -0.2411 -0.0153 0.032 Uiso 1 1 calc R . .
C11 C 0.04831(13) -0.48956(12) 0.06595(4) 0.0320(7) Uani 1 1 d . . .
H11 H 0.0120 -0.5223 0.0653 0.038 Uiso 1 1 calc R . .
C12 C 0.04620(14) -0.25906(13) 0.00468(4) 0.0302(7) Uani 1 1 d . . .
H12 H 0.0457 -0.2345 0.0140 0.036 Uiso 1 1 calc R . .
C13 C 0.14509(13) -0.44435(12) 0.07514(4) 0.0300(7) Uani 1 1 d . . .
H13 H 0.1756 -0.4462 0.0808 0.036 Uiso 1 1 calc R . .
C14 C 0.04765(14) -0.32994(13) -0.02257(4) 0.0324(7) Uani 1 1 d . . .
H14 H 0.0487 -0.3541 -0.0319 0.039 Uiso 1 1 calc R . .
C15 C 0.15129(12) -0.28525(11) 0.06074(4) 0.0240(6) Uani 1 1 d . . .
H15 H 0.1700 -0.2840 0.0721 0.029 Uiso 1 1 calc R . .
C16 C 0.11782(13) -0.33672(12) 0.05179(4) 0.0280(6) Uani 1 1 d . . .
C17 C 0.05654(14) -0.43904(13) 0.05888(5) 0.0343(7) Uani 1 1 d . . .
H17 H 0.0258 -0.4376 0.0533 0.041 Uiso 1 1 calc R . .
C18 C 0.09263(12) -0.49249(11) 0.07390(4) 0.0241(6) Uani 1 1 d . . .
C19 C 0.07151(13) -0.29051(11) 0.00848(4) 0.0268(6) Uani 1 1 d . . .
C20 C 0.10921(13) -0.38998(12) 0.05985(4) 0.0273(6) Uani 1 1 d . . .
C21 C 0.15330(13) -0.39369(12) 0.06825(4) 0.0307(7) Uani 1 1 d . . .
H21 H 0.1895 -0.3609 0.0692 0.037 Uiso 1 1 calc R . .
O1 O 0.40352(10) 0.07019(10) 0.0833 0.0295(6) Uani 1 2 d S . .
O2 O 0.19275(8) -0.13844(7) 0.05648(2) 0.0197(4) Uani 1 1 d . . .
O3 O 0.12648(8) -0.55056(7) 0.08552(2) 0.0198(4) Uani 1 1 d . . .
O4 O 0.21246(8) -0.18318(7) 0.07874(2) 0.0196(4) Uani 1 1 d . . .
O5 O 0.03362(8) -0.58727(7) 0.08208(3) 0.0213(4) Uani 1 1 d . . .
O6 O -0.02895(7) -0.27685(7) -0.04873(2) 0.0188(4) Uani 1 1 d . . .
O7 O 0.14146(8) -0.08078(8) 0.05649(3) 0.0268(5) Uani 1 1 d . . .
O8 O 0.00585(8) -0.33215(8) -0.05709(3) 0.0231(4) Uani 1 1 d . . .
O9 O 0.26571(9) -0.06762(9) 0.0833 0.0152(5) Uani 1 2 d S . .


_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
Al1 O9 1.826(3) . ?
Al1 O8 1.8800(18) 36_545 ?
Al1 O8 1.8802(18) 21 ?
Al1 O5 1.8946(17) 18_554 ?
Al1 O5 1.8947(17) 3_655 ?
Al1 O1 1.948(3) . ?
Al2 O9 1.8302(13) . ?
Al2 O3 1.8913(19) 18_554 ?
Al2 O2 1.8922(19) . ?
Al2 O4 1.9181(19) 16_544 ?
Al2 O6 1.9235(18) 21 ?
Al2 O7 1.931(2) . ?
C1 C2 1.383(4) . ?
C1 C16 1.397(4) . ?
C2 C6 1.394(4) . ?
C2 C19 1.500(4) . ?
C3 O2 1.249(3) . ?
C3 O4 1.259(3) . ?
C3 C5 1.498(4) . ?
C4 O3 1.256(3) . ?
C4 O5 1.262(3) . ?
C4 C18 1.485(4) . ?
C5 C15 1.386(4) . ?
C5 C6 1.394(4) . ?
C7 O8 1.259(3) . ?
C7 O6 1.260(3) . ?
C7 C8 1.493(4) . ?
C8 C10 1.379(4) . ?
C8 C14 1.388(4) . ?
C9 C14 1.373(4) . ?
C9 C19 1.398(4) . ?
C10 C12 1.402(4) . ?
C11 C18 1.378(4) . ?
C11 C17 1.381(4) . ?
C12 C19 1.376(4) . ?
C13 C21 1.380(4) . ?
C13 C18 1.384(4) . ?
C15 C16 1.394(4) . ?
C16 C20 1.473(4) . ?
C17 C20 1.397(4) . ?
C20 C21 1.397(4) . ?
O3 Al2 1.8914(19) 18_544 ?
O4 Al2 1.9181(19) 16_544 ?
O5 Al1 1.8947(17) 2_545 ?
O6 Al2 1.9235(18) 20 ?
O8 Al1 1.8802(18) 20 ?
O9 Al2 1.8302(13) 16_544 ?

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
O9 Al1 O8 95.18(7) . 36_545 ?
O9 Al1 O8 95.18(7) . 21 ?
O8 Al1 O8 169.64(13) 36_545 21 ?
O9 Al1 O5 95.82(6) . 18_554 ?
O8 Al1 O5 87.63(8) 36_545 18_554 ?
O8 Al1 O5 91.32(8) 21 18_554 ?
O9 Al1 O5 95.82(6) . 3_655 ?
O8 Al1 O5 91.32(8) 36_545 3_655 ?
O8 Al1 O5 87.62(8) 21 3_655 ?
O5 Al1 O5 168.35(13) 18_554 3_655 ?
O9 Al1 O1 180.0(2) . . ?
O8 Al1 O1 84.82(7) 36_545 . ?
O8 Al1 O1 84.82(7) 21 . ?
O5 Al1 O1 84.18(6) 18_554 . ?
O5 Al1 O1 84.18(6) 3_655 . ?
O9 Al2 O3 95.62(7) . 18_554 ?
O9 Al2 O2 95.13(7) . . ?
O3 Al2 O2 169.22(9) 18_554 . ?
O9 Al2 O4 94.92(8) . 16_544 ?
O3 Al2 O4 88.78(8) 18_554 16_544 ?
O2 Al2 O4 89.43(8) . 16_544 ?
O9 Al2 O6 97.52(8) . 21 ?
O3 Al2 O6 91.29(8) 18_554 21 ?
O2 Al2 O6 88.17(8) . 21 ?
O4 Al2 O6 167.49(9) 16_544 21 ?
O9 Al2 O7 178.27(9) . . ?
O3 Al2 O7 84.15(9) 18_554 . ?
O2 Al2 O7 85.08(9) . . ?
O4 Al2 O7 83.36(8) 16_544 . ?
O6 Al2 O7 84.20(8) 21 . ?
C2 C1 C16 121.8(3) . . ?
C1 C2 C6 119.4(3) . . ?
C1 C2 C19 119.2(3) . . ?
C6 C2 C19 121.4(2) . . ?
O2 C3 O4 125.6(2) . . ?
O2 C3 C5 117.6(2) . . ?
O4 C3 C5 116.7(2) . . ?
O3 C4 O5 124.8(2) . . ?
O3 C4 C18 118.3(2) . . ?
O5 C4 C18 116.9(2) . . ?
C15 C5 C6 120.9(2) . . ?
C15 C5 C3 119.8(2) . . ?
C6 C5 C3 119.3(2) . . ?
C2 C6 C5 119.4(2) . . ?
O8 C7 O6 125.2(2) . . ?
O8 C7 C8 115.6(2) . . ?
O6 C7 C8 119.2(2) . . ?
C10 C8 C14 119.5(2) . . ?
C10 C8 C7 122.0(2) . . ?
C14 C8 C7 118.5(3) . . ?
C14 C9 C19 120.6(3) . . ?
C8 C10 C12 120.0(3) . . ?
C18 C11 C17 120.1(3) . . ?
C19 C12 C10 120.6(3) . . ?
C21 C13 C18 120.3(3) . . ?
C9 C14 C8 120.5(3) . . ?
C5 C15 C16 120.2(2) . . ?
C15 C16 C1 118.4(3) . . ?
C15 C16 C20 121.4(2) . . ?
C1 C16 C20 120.2(3) . . ?
C11 C17 C20 121.2(3) . . ?
C11 C18 C13 119.7(3) . . ?
C11 C18 C4 119.8(3) . . ?
C13 C18 C4 120.5(3) . . ?
C12 C19 C9 118.9(3) . . ?
C12 C19 C2 122.2(3) . . ?
C9 C19 C2 119.0(3) . . ?
C21 C20 C17 117.7(3) . . ?
C21 C20 C16 121.6(3) . . ?
C17 C20 C16 120.7(3) . . ?
C13 C21 C20 120.9(3) . . ?
C3 O2 Al2 125.48(16) . . ?
C4 O3 Al2 127.12(17) . 18_544 ?
C3 O4 Al2 133.93(17) . 16_544 ?
C4 O5 Al1 133.08(18) . 2_545 ?
C7 O6 Al2 131.13(17) . 20 ?
C7 O8 Al1 128.43(17) . 20 ?
Al1 O9 Al2 119.37(7) . . ?
Al1 O9 Al2 119.37(7) . 16_544 ?
Al2 O9 Al2 121.26(13) . 16_544 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 -0.006 -0.027 33301.0 3965.0
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.072
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SNNU-5-Ga
_database_code_depnum_ccdc_archive 'CCDC 1535714'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H22 Ga3 N0 O16'
_chemical_formula_weight         991.76

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           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   27.3458(4)
_cell_length_b                   27.3458(4)
_cell_length_c                   72.965(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     47252.7(17)
_cell_formula_units_Z            18
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8910
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10826
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.44
_reflns_number_total             10826
_reflns_number_gt                8786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0756P)²+174.9153P] 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         10826
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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 0.658882(15) 0.992215(15) 0.4167 0.01798(11) Uani 1 2 d S . .
Ga2 Ga 0.733122(12) 1.122311(12) 0.403529(4) 0.01529(9) Uani 1 1 d . . .
C1 C 0.63366(16) 1.04449(13) 0.34743(4) 0.0378(8) Uani 1 1 d . . .
H1 H 0.6513 1.0836 0.3502 0.045 Uiso 1 1 calc R . .
C2 C 0.63251(14) 1.00707(13) 0.36036(4) 0.0306(7) Uani 1 1 d . . .
C3 C 0.51311(13) 0.89874(12) 0.27360(4) 0.0275(6) Uani 1 1 d . . .
H3 H 0.4963 0.8820 0.2622 0.033 Uiso 1 1 calc R . .
C4 C 0.52467(14) 0.74979(13) 0.25906(4) 0.0339(7) Uani 1 1 d . . .
H4 H 0.4950 0.7173 0.2533 0.041 Uiso 1 1 calc R . .
C5 C 0.47232(11) 0.96185(11) 0.27042(3) 0.0185(5) Uani 1 1 d . . .
C6 C 0.57786(13) 0.75553(12) 0.26063(4) 0.0254(6) Uani 1 1 d . . .
C7 C 0.58821(12) 0.71065(12) 0.25354(4) 0.0222(6) Uani 1 1 d . . .
C8 C 0.50478(12) 0.94089(11) 0.28092(4) 0.0227(6) Uani 1 1 d . . .
C9 C 0.65797(12) 1.02653(12) 0.37896(4) 0.0235(6) Uani 1 1 d . . .
C10 C 0.52796(14) 0.96497(13) 0.29798(4) 0.0305(7) Uani 1 1 d . . .
H10 H 0.5219 0.9936 0.3030 0.037 Uiso 1 1 calc R . .
C11 C 0.62073(15) 0.80278(15) 0.26905(5) 0.0402(8) Uani 1 1 d . . .
H11 H 0.6573 0.8071 0.2700 0.048 Uiso 1 1 calc R . .
C12 C 0.58128(19) 0.93089(15) 0.33951(5) 0.0519(11) Uani 1 1 d . . .
H12 H 0.5631 0.8916 0.3369 0.062 Uiso 1 1 calc R . .
C13 C 0.60494(17) 0.94995(14) 0.35642(5) 0.0432(9) Uani 1 1 d . . .
H13 H 0.6024 0.9238 0.3655 0.052 Uiso 1 1 calc R . .
C14 C 0.60909(16) 1.02505(14) 0.33031(4) 0.0394(8) Uani 1 1 d . . .
H14 H 0.6099 1.0511 0.3215 0.047 Uiso 1 1 calc R . .
C15 C 0.61055(16) 0.84391(15) 0.27611(5) 0.0439(9) Uani 1 1 d . . .
H15 H 0.6403 0.8763 0.2819 0.053 Uiso 1 1 calc R . .
C16 C 0.56007(17) 0.94663(14) 0.30758(4) 0.0381(8) Uani 1 1 d . . .
C17 C 0.56832(15) 0.90483(14) 0.29984(4) 0.0378(8) Uani 1 1 d . . .
H17 H 0.5900 0.8922 0.3063 0.045 Uiso 1 1 calc R . .
C18 C 0.58341(16) 0.96819(14) 0.32595(4) 0.0386(8) Uani 1 1 d . . .
C19 C 0.51465(15) 0.79100(14) 0.26580(5) 0.0375(8) Uani 1 1 d . . .
H19 H 0.4784 0.7872 0.2643 0.045 Uiso 1 1 calc R . .
C20 C 0.54565(14) 0.88082(13) 0.28276(4) 0.0337(7) Uani 1 1 d . . .
C21 C 0.55704(15) 0.83816(14) 0.27479(4) 0.0347(8) Uani 1 1 d . . .
O1 O 0.58642(11) 0.91976(11) 0.4167 0.0386(8) Uani 1 2 d S . .
O2 O 0.74058(9) 1.18868(9) 0.39007(3) 0.0289(5) Uani 1 1 d . . .
O3 O 0.45138(8) 0.93802(8) 0.25530(2) 0.0218(4) Uani 1 1 d . . .
O4 O 0.46849(8) 1.00233(8) 0.27738(2) 0.0221(4) Uani 1 1 d . . .
O5 O 0.65093(10) 0.98770(9) 0.38998(3) 0.0284(5) Uani 1 1 d . . .
O6 O 0.63906(9) 0.72252(8) 0.25210(3) 0.0268(4) Uani 1 1 d . . .
O7 O 0.54525(8) 0.66432(8) 0.24918(3) 0.0237(4) Uani 1 1 d . . .
O8 O 0.68444(8) 1.07873(8) 0.38218(2) 0.0238(4) Uani 1 1 d . . .
O9 O 0.72744(9) 1.06078(9) 0.4167 0.0158(5) Uani 1 2 d S . .


_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 O9 1.875(3) . ?
Ga1 O5 1.9565(19) 10_455 ?
Ga1 O5 1.9563(19) . ?
Ga1 O1 1.981(3) . ?
Ga1 O6 1.9901(19) 34_665 ?
Ga1 O6 1.9904(19) 31_665 ?
Ga2 O9 1.8744(12) . ?
Ga2 O7 1.9592(18) 34_665 ?
Ga2 O4 1.9649(18) 33_655 ?
Ga2 O2 1.9825(19) . ?
Ga2 O8 2.0080(18) . ?
Ga2 O3 2.0159(18) 36_565 ?
C1 C2 1.381(4) . ?
C1 C14 1.392(4) . ?
C2 C13 1.383(4) . ?
C2 C9 1.496(4) . ?
C3 C20 1.384(4) . ?
C3 C8 1.389(4) . ?
C4 C19 1.377(4) . ?
C4 C6 1.388(4) . ?
C5 O3 1.264(3) . ?
C5 O4 1.269(3) . ?
C5 C8 1.487(4) . ?
C6 C11 1.381(4) . ?
C6 C7 1.484(4) . ?
C7 O7 1.264(3) . ?
C7 O6 1.264(3) . ?
C8 C10 1.402(4) . ?
C9 O8 1.259(3) . ?
C9 O5 1.268(3) . ?
C10 C16 1.398(4) . ?
C11 C15 1.386(4) . ?
C12 C13 1.370(4) . ?
C12 C18 1.401(5) . ?
C14 C18 1.386(4) . ?
C15 C21 1.395(5) . ?
C16 C17 1.391(4) . ?
C16 C18 1.475(4) . ?
C17 C20 1.400(4) . ?
C19 C21 1.394(4) . ?
C20 C21 1.469(4) . ?
O3 Ga2 2.0160(18) 30_465 ?
O4 Ga2 1.9647(18) 32_455 ?
O6 Ga1 1.9904(19) 31_665 ?
O7 Ga2 1.9592(18) 28_665 ?
O9 Ga2 1.8744(12) 10_455 ?

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
O9 Ga1 O5 95.00(7) . 10_455 ?
O9 Ga1 O5 95.00(7) . . ?
O5 Ga1 O5 170.00(14) 10_455 . ?
O9 Ga1 O1 180.0 . . ?
O5 Ga1 O1 85.00(7) 10_455 . ?
O5 Ga1 O1 85.00(7) . . ?
O9 Ga1 O6 95.00(6) . 34_665 ?
O5 Ga1 O6 87.53(8) 10_455 34_665 ?
O5 Ga1 O6 91.60(8) . 34_665 ?
O1 Ga1 O6 85.00(6) . 34_665 ?
O9 Ga1 O6 95.00(6) . 31_665 ?
O5 Ga1 O6 91.61(8) 10_455 31_665 ?
O5 Ga1 O6 87.52(8) . 31_665 ?
O1 Ga1 O6 85.00(6) . 31_665 ?
O6 Ga1 O6 170.01(12) 34_665 31_665 ?
O9 Ga2 O7 94.72(7) . 34_665 ?
O9 Ga2 O4 94.90(7) . 33_655 ?
O7 Ga2 O4 170.30(8) 34_665 33_655 ?
O9 Ga2 O2 178.58(9) . . ?
O7 Ga2 O2 85.45(8) 34_665 . ?
O4 Ga2 O2 84.90(8) 33_655 . ?
O9 Ga2 O8 97.54(8) . . ?
O7 Ga2 O8 91.42(8) 34_665 . ?
O4 Ga2 O8 88.56(8) 33_655 . ?
O2 Ga2 O8 83.87(8) . . ?
O9 Ga2 O3 94.19(7) . 36_565 ?
O7 Ga2 O3 88.59(8) 34_665 36_565 ?
O4 Ga2 O3 89.46(8) 33_655 36_565 ?
O2 Ga2 O3 84.40(8) . 36_565 ?
O8 Ga2 O3 168.23(7) . 36_565 ?
C2 C1 C14 120.2(3) . . ?
C1 C2 C13 119.5(3) . . ?
C1 C2 C9 121.5(3) . . ?
C13 C2 C9 118.9(3) . . ?
C20 C3 C8 120.6(3) . . ?
C19 C4 C6 120.3(3) . . ?
O3 C5 O4 125.8(2) . . ?
O3 C5 C8 117.1(2) . . ?
O4 C5 C8 117.1(2) . . ?
C11 C6 C4 119.6(3) . . ?
C11 C6 C7 120.4(3) . . ?
C4 C6 C7 120.0(3) . . ?
O7 C7 O6 126.0(3) . . ?
O7 C7 C6 116.8(2) . . ?
O6 C7 C6 117.2(3) . . ?
C3 C8 C10 120.5(3) . . ?
C3 C8 C5 119.9(2) . . ?
C10 C8 C5 119.5(2) . . ?
O8 C9 O5 126.3(2) . . ?
O8 C9 C2 118.3(3) . . ?
O5 C9 C2 115.4(2) . . ?
C16 C10 C8 119.6(3) . . ?
C6 C11 C15 120.3(3) . . ?
C13 C12 C18 121.3(3) . . ?
C12 C13 C2 120.3(3) . . ?
C18 C14 C1 120.8(3) . . ?
C11 C15 C21 120.5(3) . . ?
C17 C16 C10 118.7(3) . . ?
C17 C16 C18 118.8(3) . . ?
C10 C16 C18 122.4(3) . . ?
C16 C17 C20 122.1(3) . . ?
C14 C18 C12 117.9(3) . . ?
C14 C18 C16 122.2(3) . . ?
C12 C18 C16 119.9(3) . . ?
C4 C19 C21 120.8(3) . . ?
C3 C20 C17 118.4(3) . . ?
C3 C20 C21 121.3(3) . . ?
C17 C20 C21 120.3(3) . . ?
C19 C21 C15 118.5(3) . . ?
C19 C21 C20 120.8(3) . . ?
C15 C21 C20 120.7(3) . . ?
C5 O3 Ga2 134.04(17) . 30_465 ?
C5 O4 Ga2 124.17(16) . 32_455 ?
C9 O5 Ga1 127.81(18) . . ?
C7 O6 Ga1 132.25(18) . 31_665 ?
C7 O7 Ga2 126.98(18) . 28_665 ?
C9 O8 Ga2 130.75(17) . . ?
Ga2 O9 Ga2 121.28(13) 10_455 . ?
Ga2 O9 Ga1 119.36(7) 10_455 . ?
Ga2 O9 Ga1 119.36(7) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.016 -0.017 -0.001 34020.5 4359.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SNNU-5-In
_database_code_depnum_ccdc_archive 'CCDC 1535715'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H22 In3 O16'
_chemical_formula_weight         1127.06

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'
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           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   28.1880(6)
_cell_length_b                   28.1880(6)
_cell_length_c                   74.414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     51205(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15367
_cell_measurement_theta_min      2.4590
_cell_measurement_theta_max      28.4671

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9882
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            100147
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10050
_reflns_number_gt                7120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1319P)²+729.1309P] 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         10050
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2736
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
In1 In 0.73354(2) 0.12585(2) 0.402524(7) 0.0407(2) Uani 1 1 d . . .
In2 In 0.65562(3) -0.01105(3) 0.4167 0.0447(3) Uani 1 2 d S . .
O1 O 0.6595(3) 0.1174(3) 0.41404(9) 0.0718(19) Uani 1 1 d . . .
O2 O 0.6077(3) 0.0289(3) 0.42094(11) 0.077(2) Uani 1 1 d . . .
O3 O 0.6857(3) 0.0779(3) 0.37951(8) 0.0641(17) Uani 1 1 d . . .
O4 O 0.6445(4) -0.0096(3) 0.38822(9) 0.084(2) Uani 1 1 d . . .
O5 O 0.8073(2) 0.1415(3) 0.38909(8) 0.072(2) Uani 1 1 d . . .
O6 O 0.8505(3) 0.1186(3) 0.40986(8) 0.073(2) Uani 1 1 d . . .
O7 O 0.7280(3) 0.0613(3) 0.4167 0.0404(16) Uani 1 2 d S . .
O8 O 0.7403(4) 0.1965(3) 0.38849(10) 0.087(2) Uani 1 1 d . . .
O9 O 0.5793(4) -0.0874(4) 0.4167 0.103(4) Uani 1 2 d S . .
C1 C 0.6175(4) 0.0768(5) 0.41978(13) 0.063(3) Uani 1 1 d . . .
C2 C 0.5731(5) 0.0868(5) 0.42712(15) 0.078(3) Uani 1 1 d . . .
C3 C 0.5285(5) 0.0467(6) 0.43615(18) 0.095(4) Uani 1 1 d . . .
H3 H 0.5241 0.0119 0.4374 0.114 Uiso 1 1 calc R . .
C4 C 0.4902(5) 0.0582(6) 0.44346(19) 0.105(5) Uani 1 1 d . . .
H4 H 0.4613 0.0313 0.4501 0.126 Uiso 1 1 calc R . .
C5 C 0.4937(5) 0.1079(5) 0.44122(16) 0.086(4) Uani 1 1 d . . .
C6 C 0.5381(5) 0.1477(6) 0.43208(17) 0.103(5) Uani 1 1 d . . .
H6 H 0.5411 0.1818 0.4303 0.124 Uiso 1 1 calc R . .
C7 C 0.5780(5) 0.1382(5) 0.42557(16) 0.088(4) Uani 1 1 d . . .
H7 H 0.6087 0.1665 0.4200 0.106 Uiso 1 1 calc R . .
C8 C 0.6555(4) 0.0275(5) 0.37710(12) 0.060(2) Uani 1 1 d . . .
C9 C 0.9583(4) 0.2988(5) 0.30826(13) 0.069(3) Uani 1 1 d . . .
C10 C 0.9266(5) 0.3026(6) 0.32135(13) 0.086(4) Uani 1 1 d . . .
H10 H 0.9077 0.3211 0.3192 0.104 Uiso 1 1 calc R . .
C11 C 0.9227(5) 0.2782(6) 0.33822(14) 0.097(4) Uani 1 1 d . . .
H11 H 0.8994 0.2790 0.3469 0.117 Uiso 1 1 calc R . .
C12 C 0.9526(4) 0.2536(6) 0.34200(14) 0.082(4) Uani 1 1 d . . .
C13 C 0.9844(6) 0.2503(7) 0.32858(17) 0.122(6) Uani 1 1 d . . .
H13 H 1.0042 0.2326 0.3308 0.146 Uiso 1 1 calc R . .
C14 C 0.9874(6) 0.2728(6) 0.31201(16) 0.100(5) Uani 1 1 d . . .
H14 H 1.0095 0.2705 0.3032 0.120 Uiso 1 1 calc R . .
C15 C 0.8491(4) 0.1418(4) 0.39560(11) 0.061(3) Uani 1 1 d . . .
C16 C 0.9022(4) 0.1749(5) 0.38591(12) 0.072(3) Uani 1 1 d . . .
C17 C 0.9503(4) 0.1822(5) 0.39294(13) 0.077(3) Uani 1 1 d . . .
H17 H 0.9501 0.1651 0.4037 0.092 Uiso 1 1 calc R . .
C18 C 0.9992(4) 0.2148(5) 0.38413(15) 0.087(4) Uani 1 1 d . . .
C19 C 0.9982(4) 0.2363(5) 0.36752(15) 0.089(4) Uani 1 1 d . . .
H19 H 1.0308 0.2560 0.3612 0.107 Uiso 1 1 calc R . .
C20 C 0.9503(4) 0.2295(6) 0.35997(14) 0.082(4) Uani 1 1 d . . .
C21 C 0.9018(4) 0.1996(5) 0.36943(12) 0.072(3) Uani 1 1 d . . .
H21 H 0.8693 0.1957 0.3649 0.087 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
In1 O7 2.039(3) . ?
In1 O5 2.144(6) . ?
In1 O1 2.156(6) . ?
In1 O8 2.172(7) . ?
In1 O3 2.182(6) . ?
In1 O6 2.201(6) 10_545 ?
In2 O7 2.039(7) . ?
In2 O4 2.143(7) . ?
In2 O4 2.143(7) 10_545 ?
In2 O9 2.152(11) . ?
In2 O2 2.170(7) 10_545 ?
In2 O2 2.170(7) . ?
O1 C1 1.241(12) . ?
O2 C1 1.240(12) . ?
O3 C8 1.251(12) . ?
O4 C8 1.245(12) . ?
O5 C15 1.272(11) . ?
O6 C15 1.256(10) . ?
O6 In1 2.201(6) 10_545 ?
O7 In1 2.039(3) 10_545 ?
C1 C2 1.514(13) . ?
C2 C3 1.374(16) . ?
C2 C7 1.390(15) . ?
C3 C4 1.385(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(16) . ?
C5 C18 1.499(14) 11_455 ?
C6 C7 1.369(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.523(12) 32 ?
C9 C10 1.359(15) . ?
C9 C14 1.377(15) . ?
C9 C8 1.523(12) 33_545 ?
C10 C11 1.408(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(16) . ?
C12 C20 1.487(13) . ?
C13 C14 1.370(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.493(13) . ?
C16 C17 1.372(13) . ?
C16 C21 1.412(12) . ?
C17 C18 1.381(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(13) . ?
C18 C5 1.499(14) 11 ?
C19 C20 1.383(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(13) . ?
C21 H21 0.9300 . ?

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
O7 In1 O5 93.4(2) . . ?
O7 In1 O1 93.3(2) . . ?
O5 In1 O1 173.3(3) . . ?
O7 In1 O8 177.6(2) . . ?
O5 In1 O8 87.4(3) . . ?
O1 In1 O8 85.9(3) . . ?
O7 In1 O3 96.0(2) . . ?
O5 In1 O3 89.9(3) . . ?
O1 In1 O3 88.8(3) . . ?
O8 In1 O3 86.2(3) . . ?
O7 In1 O6 91.4(2) . 10_545 ?
O5 In1 O6 87.9(3) . 10_545 ?
O1 In1 O6 92.6(3) . 10_545 ?
O8 In1 O6 86.4(3) . 10_545 ?
O3 In1 O6 172.4(2) . 10_545 ?
O7 In2 O4 93.6(2) . . ?
O7 In2 O4 93.6(2) . 10_545 ?
O4 In2 O4 172.7(5) . 10_545 ?
O7 In2 O9 180.0(6) . . ?
O4 In2 O9 86.4(2) . . ?
O4 In2 O9 86.4(2) 10_545 . ?
O7 In2 O2 93.0(2) . 10_545 ?
O4 In2 O2 89.6(3) . 10_545 ?
O4 In2 O2 90.0(3) 10_545 10_545 ?
O9 In2 O2 87.0(2) . 10_545 ?
O7 In2 O2 93.0(2) . . ?
O4 In2 O2 90.0(3) . . ?
O4 In2 O2 89.6(3) 10_545 . ?
O9 In2 O2 87.0(2) . . ?
O2 In2 O2 174.1(4) 10_545 . ?
C1 O1 In1 131.6(6) . . ?
C1 O2 In2 134.3(7) . . ?
C8 O3 In1 132.4(6) . . ?
C8 O4 In2 134.1(7) . . ?
C15 O5 In1 128.7(5) . . ?
C15 O6 In1 137.5(6) . 10_545 ?
In2 O7 In1 119.00(17) . 10_545 ?
In2 O7 In1 119.00(17) . . ?
In1 O7 In1 122.0(4) 10_545 . ?
O2 C1 O1 128.2(9) . . ?
O2 C1 C2 115.1(10) . . ?
O1 C1 C2 116.7(10) . . ?
C3 C2 C7 118.1(10) . . ?
C3 C2 C1 121.6(10) . . ?
C7 C2 C1 120.3(10) . . ?
C2 C3 C4 119.9(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.9(11) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.0(10) . . ?
C4 C5 C18 120.3(10) . 11_455 ?
C6 C5 C18 121.7(10) . 11_455 ?
C7 C6 C5 121.1(11) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.9(11) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 126.9(9) . . ?
O4 C8 C9 114.4(9) . 32 ?
O3 C8 C9 118.5(9) . 32 ?
C10 C9 C14 119.1(9) . . ?
C10 C9 C8 121.3(10) . 33_545 ?
C14 C9 C8 119.7(10) . 33_545 ?
C9 C10 C11 119.7(11) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.0(11) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.3(10) . . ?
C11 C12 C20 121.5(10) . . ?
C13 C12 C20 120.1(10) . . ?
C14 C13 C12 120.9(12) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 120.9(11) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O6 C15 O5 126.0(8) . . ?
O6 C15 C16 116.9(8) . . ?
O5 C15 C16 117.0(8) . . ?
C17 C16 C21 120.5(9) . . ?
C17 C16 C15 121.0(8) . . ?
C21 C16 C15 118.5(8) . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 118.9(9) . . ?
C17 C18 C5 120.8(9) . 11 ?
C19 C18 C5 120.3(9) . 11 ?
C20 C19 C18 122.4(9) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.3(9) . . ?
C19 C20 C12 119.1(9) . . ?
C21 C20 C12 122.6(9) . . ?
C20 C21 C16 119.6(9) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 In1 O1 C1 -29.3(9) . . . . ?
O5 In1 O1 C1 145(2) . . . . ?
O8 In1 O1 C1 152.9(9) . . . . ?
O3 In1 O1 C1 66.6(9) . . . . ?
O6 In1 O1 C1 -120.8(9) 10_545 . . . ?
O7 In2 O2 C1 14.5(10) . . . . ?
O4 In2 O2 C1 -79.1(10) . . . . ?
O4 In2 O2 C1 108.1(10) 10_545 . . . ?
O9 In2 O2 C1 -165.5(10) . . . . ?
O2 In2 O2 C1 -165.5(10) 10_545 . . . ?
O7 In1 O3 C8 12.9(9) . . . . ?
O5 In1 O3 C8 106.3(9) . . . . ?
O1 In1 O3 C8 -80.3(9) . . . . ?
O8 In1 O3 C8 -166.3(9) . . . . ?
O6 In1 O3 C8 179(100) 10_545 . . . ?
O7 In2 O4 C8 -34.8(11) . . . . ?
O4 In2 O4 C8 145.2(11) 10_545 . . . ?
O9 In2 O4 C8 145.2(11) . . . . ?
O2 In2 O4 C8 -127.8(11) 10_545 . . . ?
O2 In2 O4 C8 58.2(11) . . . . ?
O7 In1 O5 C15 -42.9(9) . . . . ?
O1 In1 O5 C15 143(2) . . . . ?
O8 In1 O5 C15 134.8(9) . . . . ?
O3 In1 O5 C15 -138.9(9) . . . . ?
O6 In1 O5 C15 48.3(9) 10_545 . . . ?
O4 In2 O7 In1 -134.4(2) . . . 10_545 ?
O4 In2 O7 In1 45.6(2) 10_545 . . 10_545 ?
O9 In2 O7 In1 143.826(17) . . . 10_545 ?
O2 In2 O7 In1 -44.6(2) 10_545 . . 10_545 ?
O2 In2 O7 In1 135.4(2) . . . 10_545 ?
O4 In2 O7 In1 45.6(2) . . . . ?
O4 In2 O7 In1 -134.4(2) 10_545 . . . ?
O9 In2 O7 In1 -36.167(17) . . . . ?
O2 In2 O7 In1 135.4(2) 10_545 . . . ?
O2 In2 O7 In1 -44.6(2) . . . . ?
O5 In1 O7 In2 -129.84(19) . . . . ?
O1 In1 O7 In2 49.5(2) . . . . ?
O8 In1 O7 In2 121(7) . . . . ?
O3 In1 O7 In2 -39.63(19) . . . . ?
O6 In1 O7 In2 142.2(2) 10_545 . . . ?
O5 In1 O7 In1 50.17(19) . . . 10_545 ?
O1 In1 O7 In1 -130.5(2) . . . 10_545 ?
O8 In1 O7 In1 -59(7) . . . 10_545 ?
O3 In1 O7 In1 140.37(19) . . . 10_545 ?
O6 In1 O7 In1 -37.8(2) 10_545 . . 10_545 ?
In2 O2 C1 O1 6.7(18) . . . . ?
In2 O2 C1 C2 -170.3(7) . . . . ?
In1 O1 C1 O2 2.7(17) . . . . ?
In1 O1 C1 C2 179.7(7) . . . . ?
O2 C1 C2 C3 6.9(17) . . . . ?
O1 C1 C2 C3 -170.4(12) . . . . ?
O2 C1 C2 C7 -176.1(11) . . . . ?
O1 C1 C2 C7 6.6(17) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C4 176.8(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C3 C4 C5 C18 179.4(14) . . . 11_455 ?
C4 C5 C6 C7 -1(2) . . . . ?
C18 C5 C6 C7 177.0(13) 11_455 . . . ?
C5 C6 C7 C2 4(2) . . . . ?
C3 C2 C7 C6 -3(2) . . . . ?
C1 C2 C7 C6 179.7(12) . . . . ?
In2 O4 C8 O3 12.7(18) . . . . ?
In2 O4 C8 C9 -171.8(7) . . . 32 ?
In1 O3 C8 O4 1.2(16) . . . . ?
In1 O3 C8 C9 -174.1(6) . . . 32 ?
C14 C9 C10 C11 -2(2) . . . . ?
C8 C9 C10 C11 177.0(12) 33_545 . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C10 C11 C12 C20 177.8(13) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C20 C12 C13 C14 -179.3(15) . . . . ?
C12 C13 C14 C9 -1(3) . . . . ?
C10 C9 C14 C13 1(2) . . . . ?
C8 C9 C14 C13 -178.5(14) 33_545 . . . ?
In1 O6 C15 O5 1.7(19) 10_545 . . . ?
In1 O6 C15 C16 178.4(8) 10_545 . . . ?
In1 O5 C15 O6 21.1(17) . . . . ?
In1 O5 C15 C16 -155.7(8) . . . . ?
O6 C15 C16 C17 -3.8(17) . . . . ?
O5 C15 C16 C17 173.2(11) . . . . ?
O6 C15 C16 C21 177.2(11) . . . . ?
O5 C15 C16 C21 -5.8(17) . . . . ?
C21 C16 C17 C18 2(2) . . . . ?
C15 C16 C17 C18 -177.4(13) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C16 C17 C18 C5 176.8(13) . . . 11 ?
C17 C18 C19 C20 5(2) . . . . ?
C5 C18 C19 C20 -177.1(14) 11 . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C18 C19 C20 C12 -179.6(14) . . . . ?
C11 C12 C20 C19 -139.7(15) . . . . ?
C13 C12 C20 C19 42(2) . . . . ?
C11 C12 C20 C21 41(2) . . . . ?
C13 C12 C20 C21 -137.2(16) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C12 C20 C21 C16 176.0(13) . . . . ?
C17 C16 C21 C20 2(2) . . . . ?
C15 C16 C21 C20 -178.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.170
