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

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

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 982263'
_audit_update_record             
;
2014-01-20 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 In N2 O8'
_chemical_formula_sum            'C40 H24 In N2 O8'
_chemical_formula_weight         775.43

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'
In In 0.0822 5.0449 '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'

_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                   28.286(4)
_cell_length_b                   20.9422(3)
_cell_length_c                   27.5862(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.798(6)
_cell_angle_gamma                90.00
_cell_volume                     14037(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16845
_cell_measurement_theta_min      3.7200
_cell_measurement_theta_max      73.1650

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_T_max  0.7583
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42886
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         73.53
_reflns_number_total             13842
_reflns_number_gt                9682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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)+(0.1350P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13842
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.014 -0.005 -0.009 8761.9 2059.0
_platon_squeeze_details          
;
;

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 0.231747(11) -0.623542(10) 0.095545(8) 0.06314(12) Uani 1 1 d . . .
O1 O 0.25165(12) -0.58017(11) 0.03399(10) 0.0693(7) Uani 1 1 d . . .
O2 O 0.19751(12) -0.52741(11) 0.05490(10) 0.0680(7) Uani 1 1 d . . .
O3 O 0.18515(16) -0.41723(16) -0.35567(12) 0.0905(9) Uani 1 1 d . . .
O4 O 0.22453(16) -0.32437(14) -0.34003(12) 0.0896(9) Uani 1 1 d . . .
O5 O -0.20285(12) 0.06612(12) -0.33231(10) 0.0715(7) Uani 1 1 d . . .
O6 O -0.18033(12) 0.15928(12) -0.35060(10) 0.0727(7) Uani 1 1 d . . .
O7 O 0.22066(13) 0.28506(11) 0.05046(10) 0.0739(7) Uani 1 1 d . . .
O8 O 0.14646(12) 0.33930(12) 0.02979(11) 0.0718(7) Uani 1 1 d . . .
N1 N 0.1988(2) -0.33441(16) -0.12471(15) 0.1028(16) Uani 1 1 d . . .
N2 N 0.04104(14) 0.08671(14) -0.12049(13) 0.0738(9) Uani 1 1 d . . .
C1 C 0.22233(17) -0.53099(16) 0.02796(14) 0.0629(9) Uani 1 1 d . . .
C2 C 0.21651(18) -0.47980(16) -0.01179(13) 0.0664(9) Uani 1 1 d . . .
C3 C 0.24477(19) -0.48255(17) -0.04087(14) 0.0695(10) Uani 1 1 d . . .
H3 H 0.2688 -0.5174 -0.0345 0.083 Uiso 1 1 calc R . .
C4 C 0.2384(2) -0.43566(18) -0.07851(17) 0.0813(12) Uani 1 1 d . . .
H4 H 0.2571 -0.4388 -0.0988 0.098 Uiso 1 1 calc R . .
C5 C 0.2042(3) -0.38316(17) -0.08713(17) 0.0841(14) Uani 1 1 d . . .
C6 C 0.1771(2) -0.37955(16) -0.05800(18) 0.0828(13) Uani 1 1 d . . .
H6 H 0.1540 -0.3440 -0.0636 0.099 Uiso 1 1 calc R . .
C7 C 0.1831(2) -0.42814(17) -0.01971(15) 0.0730(11) Uani 1 1 d . . .
H7 H 0.1643 -0.4252 0.0005 0.088 Uiso 1 1 calc R . .
C8 C 0.2000(2) -0.34613(19) -0.17474(17) 0.0879(14) Uani 1 1 d . . .
C9 C 0.1794(2) -0.40165(18) -0.20577(17) 0.0798(12) Uani 1 1 d . . .
H9 H 0.1657 -0.4349 -0.1929 0.096 Uiso 1 1 calc R . .
C10 C 0.1791(2) -0.4081(2) -0.25610(17) 0.0854(13) Uani 1 1 d . . .
H10 H 0.1644 -0.4457 -0.2781 0.102 Uiso 1 1 calc R . .
C11 C 0.1996(2) -0.3611(2) -0.27431(17) 0.0798(12) Uani 1 1 d . . .
C12 C 0.2025(2) -0.3682(2) -0.32652(16) 0.0771(11) Uani 1 1 d . . .
C13 C 0.2214(3) -0.30598(19) -0.24237(18) 0.0913(15) Uani 1 1 d . . .
H13 H 0.2367 -0.2737 -0.2545 0.110 Uiso 1 1 calc R . .
C14 C 0.2208(3) -0.2983(2) -0.19323(19) 0.0994(17) Uani 1 1 d . . .
H14 H 0.2347 -0.2601 -0.1719 0.119 Uiso 1 1 calc R . .
C15 C 0.1781(3) -0.27372(18) -0.12147(18) 0.0925(16) Uani 1 1 d . . .
C16 C 0.1284(3) -0.25318(19) -0.16468(19) 0.0980(17) Uani 1 1 d . . .
H16 H 0.1079 -0.2804 -0.1963 0.118 Uiso 1 1 calc R . .
C17 C 0.1068(3) -0.1941(2) -0.16395(19) 0.0956(16) Uani 1 1 d . . .
H17 H 0.0724 -0.1807 -0.1948 0.115 Uiso 1 1 calc R . .
C18 C 0.1367(2) -0.15461(18) -0.11700(16) 0.0842(13) Uani 1 1 d . . .
C19 C 0.1868(2) -0.17634(18) -0.07264(16) 0.0846(13) Uani 1 1 d . . .
H19 H 0.2071 -0.1503 -0.0402 0.102 Uiso 1 1 calc R . .
C20 C 0.2074(3) -0.23472(19) -0.07510(17) 0.0937(16) Uani 1 1 d . . .
H20 H 0.2419 -0.2484 -0.0447 0.112 Uiso 1 1 calc R . .
C21 C 0.1151(2) -0.09064(16) -0.11626(15) 0.0765(11) Uani 1 1 d . . .
C22 C 0.0870(2) -0.05465(17) -0.16639(15) 0.0759(11) Uani 1 1 d . . .
H22 H 0.0837 -0.0708 -0.2002 0.091 Uiso 1 1 calc R . .
C23 C 0.06457(19) 0.00347(17) -0.16674(15) 0.0740(11) Uani 1 1 d . . .
H23 H 0.0468 0.0278 -0.2006 0.089 Uiso 1 1 calc R . .
C24 C 0.06729(19) 0.02740(17) -0.11845(15) 0.0728(10) Uani 1 1 d . . .
C25 C 0.0956(2) -0.00734(18) -0.06823(16) 0.0813(12) Uani 1 1 d . . .
H25 H 0.0983 0.0086 -0.0347 0.098 Uiso 1 1 calc R . .
C26 C 0.1195(2) -0.06471(18) -0.06758(16) 0.0844(13) Uani 1 1 d . . .
H26 H 0.1396 -0.0873 -0.0330 0.101 Uiso 1 1 calc R . .
C27 C -0.01152(18) 0.09490(17) -0.16768(15) 0.0714(10) Uani 1 1 d . . .
C28 C -0.05002(19) 0.04693(18) -0.18387(16) 0.0753(11) Uani 1 1 d . . .
H28 H -0.0417 0.0101 -0.1608 0.090 Uiso 1 1 calc R . .
C29 C -0.10033(19) 0.05157(18) -0.23293(16) 0.0739(10) Uani 1 1 d . . .
H29 H -0.1259 0.0174 -0.2440 0.089 Uiso 1 1 calc R . .
C30 C -0.11406(18) 0.10610(17) -0.26649(14) 0.0678(9) Uani 1 1 d . . .
C31 C -0.16770(18) 0.11114(18) -0.31903(15) 0.0672(9) Uani 1 1 d . . .
C32 C -0.07655(19) 0.15532(18) -0.24991(16) 0.0735(10) Uani 1 1 d . . .
H32 H -0.0859 0.1931 -0.2721 0.088 Uiso 1 1 calc R . .
C33 C -0.02533(18) 0.15030(19) -0.20131(16) 0.0738(10) Uani 1 1 d . . .
H33 H 0.0005 0.1842 -0.1906 0.089 Uiso 1 1 calc R . .
C34 C 0.07366(18) 0.13688(17) -0.08521(14) 0.0689(10) Uani 1 1 d . . .
C35 C 0.04766(19) 0.18757(19) -0.07362(16) 0.0772(11) Uani 1 1 d . . .
H35 H 0.0089 0.1876 -0.0898 0.093 Uiso 1 1 calc R . .
C36 C 0.07893(19) 0.23671(18) -0.03885(16) 0.0745(11) Uani 1 1 d . . .
H36 H 0.0615 0.2704 -0.0308 0.089 Uiso 1 1 calc R . .
C37 C 0.13481(17) 0.23765(16) -0.01567(14) 0.0679(10) Uani 1 1 d . . .
C38 C 0.16939(18) 0.28968(16) 0.02343(14) 0.0654(9) Uani 1 1 d . . .
C39 C 0.16056(18) 0.18858(16) -0.02743(15) 0.0677(9) Uani 1 1 d . . .
H39 H 0.1993 0.1890 -0.0116 0.081 Uiso 1 1 calc R . .
C40 C 0.12931(18) 0.13926(17) -0.06234(14) 0.0697(10) Uani 1 1 d . . .
H40 H 0.1470 0.1061 -0.0707 0.084 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 O4 2.182(3) 6_546 ?
In1 O7 2.216(2) 1_545 ?
In1 O1 2.237(3) . ?
In1 O5 2.249(3) 8_546 ?
In1 O2 2.266(2) . ?
In1 O6 2.274(3) 8_546 ?
In1 O8 2.288(3) 1_545 ?
In1 O3 2.468(4) 6_546 ?
In1 C38 2.604(4) 1_545 ?
In1 C1 2.607(3) . ?
In1 C31 2.617(4) 8_546 ?
In1 C12 2.676(4) 6_546 ?
O1 C1 1.279(4) . ?
O2 C1 1.259(5) . ?
O3 C12 1.240(5) . ?
O3 In1 2.468(4) 6_545 ?
O4 C12 1.269(6) . ?
O4 In1 2.182(3) 6_545 ?
O5 C31 1.280(5) . ?
O5 In1 2.249(3) 8_445 ?
O6 C31 1.259(5) . ?
O6 In1 2.274(3) 8_445 ?
O7 C38 1.249(5) . ?
O7 In1 2.216(2) 1_565 ?
O8 C38 1.284(4) . ?
O8 In1 2.288(3) 1_565 ?
N1 C5 1.407(5) . ?
N1 C8 1.418(5) . ?
N1 C15 1.422(5) . ?
N2 C27 1.397(5) . ?
N2 C34 1.408(5) . ?
N2 C24 1.434(5) . ?
C1 C2 1.481(5) . ?
C2 C7 1.378(5) . ?
C2 C3 1.394(6) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(7) . ?
C6 C7 1.413(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 C14 1.386(7) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9500 . ?
C11 C13 1.390(6) . ?
C11 C12 1.490(6) . ?
C12 In1 2.676(4) 6_545 ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.367(8) . ?
C15 C20 1.380(7) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 C21 1.477(6) . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.393(5) . ?
C21 C22 1.409(5) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C25 C26 1.375(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 C33 1.410(6) . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C32 1.379(6) . ?
C30 C31 1.470(6) . ?
C31 In1 2.617(4) 8_445 ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C40 1.364(6) . ?
C34 C35 1.418(5) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(6) . ?
C36 H36 0.9500 . ?
C37 C39 1.391(5) . ?
C37 C38 1.492(5) . ?
C38 In1 2.604(4) 1_565 ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O4 In1 O7 88.85(10) 6_546 1_545 ?
O4 In1 O1 170.41(12) 6_546 . ?
O7 In1 O1 86.73(10) 1_545 . ?
O4 In1 O5 85.65(10) 6_546 8_546 ?
O7 In1 O5 140.75(11) 1_545 8_546 ?
O1 In1 O5 92.41(10) . 8_546 ?
O4 In1 O2 130.74(12) 6_546 . ?
O7 In1 O2 126.01(9) 1_545 . ?
O1 In1 O2 58.24(9) . . ?
O5 In1 O2 84.97(9) 8_546 . ?
O4 In1 O6 80.24(13) 6_546 8_546 ?
O7 In1 O6 82.85(10) 1_545 8_546 ?
O1 In1 O6 90.77(10) . 8_546 ?
O5 In1 O6 57.92(9) 8_546 8_546 ?
O2 In1 O6 131.53(10) . 8_546 ?
O4 In1 O8 88.59(11) 6_546 1_545 ?
O7 In1 O8 58.16(10) 1_545 1_545 ?
O1 In1 O8 96.27(10) . 1_545 ?
O5 In1 O8 159.89(10) 8_546 1_545 ?
O2 In1 O8 84.26(10) . 1_545 ?
O6 In1 O8 139.70(9) 8_546 1_545 ?
O4 In1 O3 55.27(12) 6_546 6_546 ?
O7 In1 O3 130.03(12) 1_545 6_546 ?
O1 In1 O3 133.28(10) . 6_546 ?
O5 In1 O3 76.08(11) 8_546 6_546 ?
O2 In1 O3 75.54(10) . 6_546 ?
O6 In1 O3 117.93(10) 8_546 6_546 ?
O8 In1 O3 84.80(10) 1_545 6_546 ?
O4 In1 C38 87.94(11) 6_546 1_545 ?
O7 In1 C38 28.63(11) 1_545 1_545 ?
O1 In1 C38 92.22(11) . 1_545 ?
O5 In1 C38 167.91(10) 8_546 1_545 ?
O2 In1 C38 106.94(10) . 1_545 ?
O6 In1 C38 110.85(10) 8_546 1_545 ?
O8 In1 C38 29.54(11) 1_545 1_545 ?
O3 In1 C38 108.43(12) 6_546 1_545 ?
O4 In1 C1 159.44(12) 6_546 . ?
O7 In1 C1 107.91(10) 1_545 . ?
O1 In1 C1 29.36(10) . . ?
O5 In1 C1 88.39(10) 8_546 . ?
O2 In1 C1 28.88(11) . . ?
O6 In1 C1 112.90(12) 8_546 . ?
O8 In1 C1 90.33(11) 1_545 . ?
O3 In1 C1 104.19(11) 6_546 . ?
C38 In1 C1 101.03(11) 1_545 . ?
O4 In1 C31 80.09(13) 6_546 8_546 ?
O7 In1 C31 111.56(11) 1_545 8_546 ?
O1 In1 C31 93.63(11) . 8_546 ?
O5 In1 C31 29.28(11) 8_546 8_546 ?
O2 In1 C31 110.46(11) . 8_546 ?
O6 In1 C31 28.75(11) 8_546 8_546 ?
O8 In1 C31 165.11(10) 1_545 8_546 ?
O3 In1 C31 96.45(12) 6_546 8_546 ?
C38 In1 C31 139.13(12) 1_545 8_546 ?
C1 In1 C31 103.66(12) . 8_546 ?
O4 In1 C12 28.00(13) 6_546 6_546 ?
O7 In1 C12 112.47(12) 1_545 6_546 ?
O1 In1 C12 159.67(11) . 6_546 ?
O5 In1 C12 77.07(12) 8_546 6_546 ?
O2 In1 C12 103.01(12) . 6_546 ?
O6 In1 C12 97.98(13) 8_546 6_546 ?
O8 In1 C12 88.89(12) 1_545 6_546 ?
O3 In1 C12 27.50(12) 6_546 6_546 ?
C38 In1 C12 101.64(12) 1_545 6_546 ?
C1 In1 C12 131.47(13) . 6_546 ?
C31 In1 C12 85.62(13) 8_546 6_546 ?
C1 O1 In1 91.6(2) . . ?
C1 O2 In1 90.7(2) . . ?
C12 O3 In1 85.6(3) . 6_545 ?
C12 O4 In1 98.2(2) . 6_545 ?
C31 O5 In1 91.5(2) . 8_445 ?
C31 O6 In1 90.9(2) . 8_445 ?
C38 O7 In1 93.2(2) . 1_565 ?
C38 O8 In1 89.0(2) . 1_565 ?
C5 N1 C8 122.9(3) . . ?
C5 N1 C15 119.7(3) . . ?
C8 N1 C15 115.6(3) . . ?
C27 N2 C34 124.1(3) . . ?
C27 N2 C24 115.2(3) . . ?
C34 N2 C24 118.4(3) . . ?
O2 C1 O1 119.5(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 In1 60.38(17) . . ?
O1 C1 In1 59.07(18) . . ?
C2 C1 In1 178.3(2) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 119.5(4) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 N1 120.7(4) . . ?
C4 C5 N1 120.0(4) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C14 120.2(4) . . ?
C9 C8 N1 122.4(4) . . ?
C14 C8 N1 117.3(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C13 120.0(4) . . ?
C10 C11 C12 121.9(4) . . ?
C13 C11 C12 118.0(4) . . ?
O3 C12 O4 119.9(4) . . ?
O3 C12 C11 120.7(4) . . ?
O4 C12 C11 119.3(4) . . ?
O3 C12 In1 66.9(2) . 6_545 ?
O4 C12 In1 53.8(2) . 6_545 ?
C11 C12 In1 167.1(4) . 6_545 ?
C14 C13 C11 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C11 C13 H13 120.1 . . ?
C13 C14 C8 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C8 C14 H14 120.0 . . ?
C16 C15 C20 118.9(4) . . ?
C16 C15 N1 120.0(4) . . ?
C20 C15 N1 121.1(5) . . ?
C15 C16 C17 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C21 121.8(4) . . ?
C17 C18 C21 119.4(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C18 122.2(3) . . ?
C22 C21 C18 120.0(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 N2 120.1(3) . . ?
C25 C24 N2 120.8(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.8(4) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C28 C27 N2 120.0(3) . . ?
C28 C27 C33 118.7(4) . . ?
N2 C27 C33 121.2(4) . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C32 C30 C29 119.1(4) . . ?
C32 C30 C31 120.2(3) . . ?
C29 C30 C31 120.6(4) . . ?
O6 C31 O5 119.2(4) . . ?
O6 C31 C30 121.6(4) . . ?
O5 C31 C30 119.2(3) . . ?
O6 C31 In1 60.3(2) . 8_445 ?
O5 C31 In1 59.2(2) . 8_445 ?
C30 C31 In1 172.8(3) . 8_445 ?
C30 C32 C33 120.7(4) . . ?
C30 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C27 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C27 C33 H33 120.0 . . ?
C40 C34 N2 122.7(3) . . ?
C40 C34 C35 118.5(3) . . ?
N2 C34 C35 118.8(4) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C39 119.9(3) . . ?
C36 C37 C38 121.4(3) . . ?
C39 C37 C38 118.7(4) . . ?
O7 C38 O8 119.6(3) . . ?
O7 C38 C37 120.4(3) . . ?
O8 C38 C37 120.0(4) . . ?
O7 C38 In1 58.18(18) . 1_565 ?
O8 C38 In1 61.48(19) . 1_565 ?
C37 C38 In1 177.3(3) . 1_565 ?
C40 C39 C37 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C37 C39 H39 120.3 . . ?
C34 C40 C39 121.7(4) . . ?
C34 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        73.53
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_complex-1a
_database_code_depnum_ccdc_archive 'CCDC 1435243'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 In N2 O8'
_chemical_formula_sum            'C40 H24 In N2 O8'
_chemical_formula_weight         775.43

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'
In In 0.0822 5.0449 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/c

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

_cell_length_a                   26.9793(6)
_cell_length_b                   21.3293(4)
_cell_length_c                   26.4721(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.001(2)
_cell_angle_gamma                90.00
_cell_volume                     15119.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14694
_cell_measurement_theta_min      0.964
_cell_measurement_theta_max      73.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14694
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         73.50
_reflns_number_total             14694
_reflns_number_gt                11291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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)+(0.1200P)²+2.5177P] 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         14694
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.002 -0.011 -0.015 9732 3373 ' '
2 0.000 0.836 0.250 6 20 ' '
3 0.500 0.664 0.250 5 16 ' '
4 0.000 0.164 0.750 5 16 ' '
5 0.500 0.336 0.750 6 20 ' '
_platon_squeeze_details          
;
;

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 0.563362(7) 0.623563(9) 0.380541(8) 0.03405(10) Uani 1 1 d . . .
O1 O 0.59653(12) 0.53258(14) 0.36456(10) 0.0554(7) Uani 1 1 d . . .
O3 O 0.59280(14) 0.40594(14) -0.04069(10) 0.0623(9) Uani 1 1 d . . .
O8 O 0.99070(10) -0.07324(12) 0.39437(12) 0.0501(6) Uani 1 1 d . . .
O4 O 0.55570(10) 0.31454(11) -0.04947(9) 0.0421(5) Uani 1 1 d . . .
O2 O 0.55196(10) 0.57609(11) 0.30089(10) 0.0436(5) Uani 1 1 d . . .
O7 O 0.98743(10) -0.16018(12) 0.34974(11) 0.0470(6) Uani 1 1 d . . .
N1 N 0.61803(13) 0.32519(14) 0.19300(12) 0.0454(7) Uani 1 1 d . . .
N2 N 0.75574(12) -0.08668(15) 0.32007(17) 0.0569(9) Uani 1 1 d . . .
C2 C 0.58941(12) 0.47815(15) 0.28567(12) 0.0362(6) Uani 1 1 d . . .
C1 C 0.57870(12) 0.53148(16) 0.31828(13) 0.0380(7) Uani 1 1 d . . .
C11 C 0.59007(15) 0.34556(15) 0.03399(13) 0.0419(7) Uani 1 1 d . . .
C15 C 0.63947(16) 0.26791(16) 0.21418(13) 0.0446(8) Uani 1 1 d . . .
C12 C 0.57868(14) 0.35544(16) -0.02164(14) 0.0428(7) Uani 1 1 d . . .
C10 C 0.61797(16) 0.38989(17) 0.06333(14) 0.0453(8) Uani 1 1 d . . .
H10 H 0.6304 0.4256 0.0475 0.054 Uiso 1 1 calc R . .
C3 C 0.56534(14) 0.47367(16) 0.23594(13) 0.0422(7) Uani 1 1 d . . .
H3 H 0.5427 0.5054 0.2227 0.051 Uiso 1 1 calc R . .
C5 C 0.60908(13) 0.37654(15) 0.22401(13) 0.0369(7) Uani 1 1 d . . .
C8 C 0.60894(15) 0.33078(16) 0.13932(14) 0.0432(8) Uani 1 1 d . . .
C13 C 0.57294(15) 0.29243(16) 0.05825(15) 0.0458(8) Uani 1 1 d . . .
H13 H 0.5546 0.2610 0.0386 0.055 Uiso 1 1 calc R . .
C31 C 0.96550(14) -0.11438(17) 0.36847(16) 0.0444(8) Uani 1 1 d . . .
C38 C 0.69800(19) -0.2307(2) 0.3629(2) 0.0653(12) Uani 1 1 d . . .
H38 H 0.7046 -0.2614 0.3888 0.078 Uiso 1 1 calc R . .
C27 C 0.80710(14) -0.09460(17) 0.33322(18) 0.0502(9) Uani 1 1 d . . .
C26 C 0.67258(15) 0.05233(19) 0.29995(19) 0.0537(9) Uani 1 1 d . . .
H26 H 0.6408 0.0649 0.3083 0.064 Uiso 1 1 calc R . .
C18 C 0.67910(15) 0.15393(17) 0.25243(15) 0.0447(8) Uani 1 1 d . . .
C9 C 0.62770(17) 0.38249(17) 0.11514(15) 0.0480(8) Uani 1 1 d . . .
H9 H 0.6474 0.4128 0.1348 0.058 Uiso 1 1 calc R . .
C30 C 0.91036(15) -0.10816(17) 0.35718(17) 0.0477(8) Uani 1 1 d . . .
C21 C 0.69969(14) 0.09287(17) 0.27217(16) 0.0466(8) Uani 1 1 d . . .
C4 C 0.57479(15) 0.42251(17) 0.20600(13) 0.0458(8) Uani 1 1 d . . .
H4 H 0.5575 0.4189 0.1726 0.055 Uiso 1 1 calc R . .
C37 C 0.65570(16) -0.2360(2) 0.3289(2) 0.0651(13) Uani 1 1 d . . .
C33 C 0.83233(15) -0.14603(17) 0.3152(2) 0.0556(10) Uani 1 1 d . . .
H33 H 0.8141 -0.1767 0.2947 0.067 Uiso 1 1 calc R . .
C25 C 0.69147(16) -0.00632(18) 0.3156(2) 0.0560(10) Uani 1 1 d . . .
H25 H 0.6720 -0.0331 0.3341 0.067 Uiso 1 1 calc R . .
C29 C 0.88569(15) -0.05790(17) 0.37578(18) 0.0512(9) Uani 1 1 d . . .
H29 H 0.9042 -0.0276 0.3966 0.061 Uiso 1 1 calc R . .
C6 C 0.63290(15) 0.38145(18) 0.27332(14) 0.0467(9) Uani 1 1 d . . .
H6 H 0.6560 0.3502 0.2865 0.056 Uiso 1 1 calc R . .
C24 C 0.73696(15) -0.02622(17) 0.30525(18) 0.0512(9) Uani 1 1 d . . .
C34 C 0.72279(14) -0.13741(18) 0.32134(18) 0.0508(9) Uani 1 1 d . . .
C14 C 0.58234(15) 0.28581(16) 0.10940(15) 0.0462(8) Uani 1 1 d . . .
H14 H 0.5705 0.2496 0.1251 0.055 Uiso 1 1 calc R . .
C7 C 0.62281(15) 0.43230(19) 0.30354(13) 0.0472(8) Uani 1 1 d . . .
H7 H 0.6394 0.4353 0.3372 0.057 Uiso 1 1 calc R . .
C39 C 0.73165(17) -0.1813(2) 0.3607(2) 0.0592(11) Uani 1 1 d . . .
H39 H 0.7601 -0.1776 0.3855 0.071 Uiso 1 1 calc R . .
C22 C 0.74705(17) 0.0733(2) 0.2637(2) 0.0607(11) Uani 1 1 d . . .
H22 H 0.7674 0.1006 0.2469 0.073 Uiso 1 1 calc R . .
C32 C 0.88296(16) -0.15248(19) 0.3269(2) 0.0564(10) Uani 1 1 d . . .
H32 H 0.8995 -0.1874 0.3142 0.068 Uiso 1 1 calc R . .
C28 C 0.83446(15) -0.05105(17) 0.36445(18) 0.0512(9) Uani 1 1 d . . .
H28 H 0.8180 -0.0167 0.3780 0.061 Uiso 1 1 calc R . .
C16 C 0.6772(2) 0.2407(3) 0.1939(3) 0.089(2) Uani 1 1 d . . .
H16 H 0.6909 0.2603 0.1665 0.107 Uiso 1 1 calc R . .
C17 C 0.6965(2) 0.1836(3) 0.2130(3) 0.088(2) Uani 1 1 d . . .
H17 H 0.7229 0.1648 0.1977 0.106 Uiso 1 1 calc R . .
C36 C 0.6491(2) -0.1932(2) 0.2903(3) 0.094(2) Uani 1 1 d . . .
H36 H 0.6204 -0.1972 0.2658 0.113 Uiso 1 1 calc R . .
C35 C 0.6807(2) -0.1458(2) 0.2849(3) 0.0797(17) Uani 1 1 d . . .
H35 H 0.6748 -0.1181 0.2567 0.096 Uiso 1 1 calc R . .
C23 C 0.76547(18) 0.0144(2) 0.2794(2) 0.0647(12) Uani 1 1 d . . .
H23 H 0.7977 0.0019 0.2724 0.078 Uiso 1 1 calc R . .
C20 C 0.6218(3) 0.2408(3) 0.2555(3) 0.108(3) Uani 1 1 d . . .
H20 H 0.5958 0.2603 0.2710 0.130 Uiso 1 1 calc R . .
C19 C 0.6427(3) 0.1838(3) 0.2745(3) 0.095(2) Uani 1 1 d . . .
H19 H 0.6311 0.1657 0.3037 0.114 Uiso 1 1 calc R . .
O6 O 0.62702(17) -0.3244(2) 0.37293(16) 0.0997(17) Uani 1 1 d D . .
C40 C 0.61897(15) -0.2850(2) 0.3364(3) 0.109(3) Uani 1 1 d D . .
O5 O 0.57619(15) -0.2865(2) 0.3118(3) 0.163(4) Uani 1 1 d D . .


_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 O6 2.075(4) 1_565 ?
In1 O1 2.200(3) . ?
In1 O3 2.230(3) 6_566 ?
In1 O7 2.250(3) 8_455 ?
In1 O8 2.303(3) 8_455 ?
In1 O4 2.305(2) 6_566 ?
In1 O2 2.325(3) . ?
In1 C12 2.611(4) 6_566 ?
In1 C31 2.628(4) 8_455 ?
In1 C1 2.629(3) . ?
O1 C1 1.261(4) . ?
O3 C12 1.268(5) . ?
O3 In1 2.230(3) 6_565 ?
O8 C31 1.261(5) . ?
O8 In1 2.303(3) 8 ?
O4 C12 1.256(5) . ?
O4 In1 2.305(2) 6_565 ?
O2 C1 1.248(4) . ?
O7 C31 1.273(5) . ?
O7 In1 2.250(3) 8 ?
N1 C5 1.407(4) . ?
N1 C8 1.417(5) . ?
N1 C15 1.436(4) . ?
N2 C27 1.397(5) . ?
N2 C34 1.403(5) . ?
N2 C24 1.423(4) . ?
C2 C7 1.374(5) . ?
C2 C3 1.398(5) . ?
C2 C1 1.478(5) . ?
C11 C10 1.386(5) . ?
C11 C13 1.408(5) . ?
C11 C12 1.482(5) . ?
C15 C16 1.340(7) . ?
C15 C20 1.371(7) . ?
C12 In1 2.611(4) 6_565 ?
C10 C9 1.374(6) . ?
C3 C4 1.390(5) . ?
C5 C6 1.387(5) . ?
C5 C4 1.392(5) . ?
C8 C14 1.387(6) . ?
C8 C9 1.400(6) . ?
C13 C14 1.354(6) . ?
C31 C30 1.487(6) . ?
C31 In1 2.628(4) 8 ?
C38 C37 1.370(7) . ?
C38 C39 1.395(6) . ?
C27 C28 1.394(6) . ?
C27 C33 1.405(6) . ?
C26 C25 1.395(5) . ?
C26 C21 1.398(6) . ?
C18 C17 1.352(7) . ?
C18 C19 1.361(6) . ?
C18 C21 1.486(5) . ?
C30 C29 1.384(6) . ?
C30 C32 1.392(6) . ?
C21 C22 1.388(6) . ?
C37 C36 1.366(9) . ?
C37 C40 1.471(7) . ?
C33 C32 1.370(6) . ?
C25 C24 1.358(6) . ?
C29 C28 1.386(6) . ?
C6 C7 1.394(5) . ?
C24 C23 1.392(7) . ?
C34 C39 1.400(6) . ?
C34 C35 1.409(6) . ?
C22 C23 1.395(6) . ?
C16 C17 1.395(7) . ?
C36 C35 1.342(9) . ?
C20 C19 1.408(6) . ?
O6 C40 1.280(4) . ?
O6 In1 2.075(4) 1_545 ?
C40 O5 1.254(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 In1 O1 95.28(17) 1_565 . ?
O6 In1 O3 92.12(17) 1_565 6_566 ?
O1 In1 O3 79.86(10) . 6_566 ?
O6 In1 O7 120.47(18) 1_565 8_455 ?
O1 In1 O7 127.61(10) . 8_455 ?
O3 In1 O7 129.91(12) 6_566 8_455 ?
O6 In1 O8 174.44(14) 1_565 8_455 ?
O1 In1 O8 89.63(12) . 8_455 ?
O3 In1 O8 86.15(13) 6_566 8_455 ?
O7 In1 O8 57.62(10) 8_455 8_455 ?
O6 In1 O4 85.88(13) 1_565 6_566 ?
O1 In1 O4 137.60(9) . 6_566 ?
O3 In1 O4 57.76(9) 6_566 6_566 ?
O7 In1 O4 85.73(9) 8_455 6_566 ?
O8 In1 O4 88.72(10) 8_455 6_566 ?
O6 In1 O2 99.46(13) 1_565 . ?
O1 In1 O2 56.87(9) . . ?
O3 In1 O2 135.87(9) 6_566 . ?
O7 In1 O2 78.97(9) 8_455 . ?
O8 In1 O2 85.42(10) 8_455 . ?
O4 In1 O2 164.45(9) 6_566 . ?
O6 In1 C12 88.39(14) 1_565 6_566 ?
O1 In1 C12 108.86(11) . 6_566 ?
O3 In1 C12 29.02(11) 6_566 6_566 ?
O7 In1 C12 109.08(11) 8_455 6_566 ?
O8 In1 C12 87.54(11) 8_455 6_566 ?
O4 In1 C12 28.75(10) 6_566 6_566 ?
O2 In1 C12 164.05(10) . 6_566 ?
O6 In1 C31 149.24(19) 1_565 8_455 ?
O1 In1 C31 109.71(12) . 8_455 ?
O3 In1 C31 109.31(14) 6_566 8_455 ?
O7 In1 C31 28.96(11) 8_455 8_455 ?
O8 In1 C31 28.66(11) 8_455 8_455 ?
O4 In1 C31 87.32(10) 6_566 8_455 ?
O2 In1 C31 80.64(11) . 8_455 ?
C12 In1 C31 99.70(12) 6_566 8_455 ?
O6 In1 C1 98.23(14) 1_565 . ?
O1 In1 C1 28.54(10) . . ?
O3 In1 C1 108.07(10) 6_566 . ?
O7 In1 C1 103.77(10) 8_455 . ?
O8 In1 C1 87.34(10) 8_455 . ?
O4 In1 C1 165.55(10) 6_566 . ?
O2 In1 C1 28.33(10) . . ?
C12 In1 C1 137.06(11) 6_566 . ?
C31 In1 C1 95.78(10) 8_455 . ?
C1 O1 In1 95.0(2) . . ?
C12 O3 In1 92.4(2) . 6_565 ?
C31 O8 In1 90.1(2) . 8 ?
C12 O4 In1 89.3(2) . 6_565 ?
C1 O2 In1 89.5(2) . . ?
C31 O7 In1 92.2(2) . 8 ?
C5 N1 C8 119.9(3) . . ?
C5 N1 C15 121.6(3) . . ?
C8 N1 C15 118.4(3) . . ?
C27 N2 C34 120.8(3) . . ?
C27 N2 C24 119.2(3) . . ?
C34 N2 C24 120.0(3) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 120.9(3) . . ?
C3 C2 C1 120.1(3) . . ?
O2 C1 O1 118.6(3) . . ?
O2 C1 C2 121.1(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 In1 62.19(18) . . ?
O1 C1 In1 56.45(18) . . ?
C2 C1 In1 176.7(2) . . ?
C10 C11 C13 118.6(3) . . ?
C10 C11 C12 119.5(3) . . ?
C13 C11 C12 121.9(3) . . ?
C16 C15 C20 119.4(4) . . ?
C16 C15 N1 120.1(4) . . ?
C20 C15 N1 120.5(4) . . ?
O4 C12 O3 120.5(3) . . ?
O4 C12 C11 120.8(3) . . ?
O3 C12 C11 118.7(3) . . ?
O4 C12 In1 61.97(19) . 6_565 ?
O3 C12 In1 58.56(19) . 6_565 ?
C11 C12 In1 176.7(3) . 6_565 ?
C9 C10 C11 120.4(4) . . ?
C4 C3 C2 119.6(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 N1 121.0(3) . . ?
C4 C5 N1 120.2(3) . . ?
C14 C8 C9 118.3(3) . . ?
C14 C8 N1 121.9(4) . . ?
C9 C8 N1 119.8(4) . . ?
C14 C13 C11 120.5(4) . . ?
O8 C31 O7 120.0(3) . . ?
O8 C31 C30 120.5(4) . . ?
O7 C31 C30 119.4(4) . . ?
O8 C31 In1 61.2(2) . 8 ?
O7 C31 In1 58.83(19) . 8 ?
C30 C31 In1 175.3(3) . 8 ?
C37 C38 C39 121.9(5) . . ?
C28 C27 N2 120.3(4) . . ?
C28 C27 C33 118.6(4) . . ?
N2 C27 C33 121.1(4) . . ?
C25 C26 C21 121.0(4) . . ?
C17 C18 C19 116.7(4) . . ?
C17 C18 C21 122.1(4) . . ?
C19 C18 C21 121.1(4) . . ?
C10 C9 C8 120.7(4) . . ?
C29 C30 C32 119.1(4) . . ?
C29 C30 C31 120.7(4) . . ?
C32 C30 C31 120.2(4) . . ?
C22 C21 C26 116.7(3) . . ?
C22 C21 C18 121.3(4) . . ?
C26 C21 C18 122.0(4) . . ?
C3 C4 C5 121.2(3) . . ?
C36 C37 C38 117.3(4) . . ?
C36 C37 C40 123.2(5) . . ?
C38 C37 C40 119.4(5) . . ?
C32 C33 C27 120.9(4) . . ?
C24 C25 C26 121.8(4) . . ?
C30 C29 C28 121.0(4) . . ?
C5 C6 C7 119.9(3) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 N2 121.9(4) . . ?
C23 C24 N2 120.0(4) . . ?
C39 C34 N2 118.9(4) . . ?
C39 C34 C35 118.4(4) . . ?
N2 C34 C35 122.7(4) . . ?
C13 C14 C8 121.3(3) . . ?
C2 C7 C6 121.5(3) . . ?
C38 C39 C34 118.9(4) . . ?
C21 C22 C23 121.7(4) . . ?
C33 C32 C30 120.4(4) . . ?
C29 C28 C27 120.0(4) . . ?
C15 C16 C17 120.1(5) . . ?
C18 C17 C16 122.5(5) . . ?
C35 C36 C37 123.8(5) . . ?
C36 C35 C34 119.5(5) . . ?
C24 C23 C22 120.5(4) . . ?
C15 C20 C19 119.2(5) . . ?
C18 C19 C20 121.9(5) . . ?
C40 O6 In1 111.0(3) . 1_545 ?
O5 C40 O6 115.9(5) . . ?
O5 C40 C37 122.7(5) . . ?
O6 C40 C37 120.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        73.50
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.084
