# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         (C42H22In4N6O26)(I2)(H2O)
_chemical_formula_sum            'C42 H24 I2 In4 N6 O27'
_chemical_formula_weight         1757.76

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'
I I -0.4742 1.8119 '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           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_hall  '-P 2ab 2ac'

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

_cell_length_a                   16.0630(8)
_cell_length_b                   16.4850(9)
_cell_length_c                   19.0250(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5037.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6394
_cell_measurement_theta_min      3.2059
_cell_measurement_theta_max      29.1672

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3344
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16576
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4346
_reflns_number_gt                3425
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
For o10 atom, the anisotropic 
displacement ellipsoid was rather elongated which led us to use 
the ISOR restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+100.8258P] where P=(Fo^2^+2Fc^2^)/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         4346
_refine_ls_number_parameters     367
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.088
_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 0.45587(5) -0.25746(5) -0.01260(4) 0.0189(2) Uani 1 1 d . . .
In2 In 0.72039(5) 0.06948(5) 0.18424(4) 0.0186(2) Uani 1 1 d . . .
C1 C 0.8076(7) 0.1220(7) 0.0533(6) 0.023(2) Uani 1 1 d . . .
C2 C 0.7512(7) 0.0534(7) 0.0264(7) 0.026(3) Uani 1 1 d . . .
C3 C 0.7585(8) 0.0226(8) -0.0351(6) 0.031(3) Uani 1 1 d . . .
H3 H 0.7974 0.0439 -0.0663 0.037 Uiso 1 1 calc R . .
C4 C 0.7079(7) -0.0438(8) -0.0560(6) 0.027(3) Uani 1 1 d . . .
H4 H 0.7140 -0.0673 -0.1001 0.033 Uiso 1 1 calc R . .
C5 C 0.6502(8) -0.0723(7) -0.0097(6) 0.026(3) Uani 1 1 d . . .
C6 C 0.6468(7) -0.0360(7) 0.0564(5) 0.022(2) Uani 1 1 d . . .
H6 H 0.6077 -0.0547 0.0886 0.027 Uiso 1 1 calc R . .
C7 C 0.5925(9) -0.1414(8) -0.0288(7) 0.033(3) Uani 1 1 d . . .
C8 C 0.8477(8) 0.0619(8) 0.2977(6) 0.028(3) Uani 1 1 d . . .
C9 C 0.8780(8) -0.0042(8) 0.2464(6) 0.027(3) Uani 1 1 d . . .
C10 C 0.9486(8) -0.0473(8) 0.2609(6) 0.027(3) Uani 1 1 d . . .
H10 H 0.9748 -0.0438 0.3044 0.032 Uiso 1 1 calc R . .
C11 C 0.9791(9) -0.0957(8) 0.2085(7) 0.036(3) Uani 1 1 d . . .
H11 H 1.0278 -0.1250 0.2158 0.043 Uiso 1 1 calc R . .
C12 C 0.9384(8) -0.1016(7) 0.1449(5) 0.024(2) Uani 1 1 d . . .
C13 C 0.8641(8) -0.0614(7) 0.1360(6) 0.027(3) Uani 1 1 d . . .
H13 H 0.8346 -0.0682 0.0943 0.032 Uiso 1 1 calc R . .
C14 C 0.9728(8) -0.1513(7) 0.0848(6) 0.025(3) Uani 1 1 d . . .
C15 C 0.6287(9) -0.0443(8) 0.2790(7) 0.037(3) Uani 1 1 d . . .
C16 C 0.5660(7) -0.1104(7) 0.2910(6) 0.024(2) Uani 1 1 d . . .
C17 C 0.5461(8) -0.1306(7) 0.3632(6) 0.028(3) Uani 1 1 d . . .
H17 H 0.5707 -0.1018 0.3997 0.034 Uiso 1 1 calc R . .
C18 C 0.4547(7) -0.2288(6) 0.3239(6) 0.019(2) Uani 1 1 d . . .
C19 C 0.4686(8) -0.2083(8) 0.2534(6) 0.027(3) Uani 1 1 d . . .
H19 H 0.4395 -0.2340 0.2175 0.032 Uiso 1 1 calc R . .
C20 C 0.5266(8) -0.1490(8) 0.2388(6) 0.029(3) Uani 1 1 d . . .
H20 H 0.5385 -0.1358 0.1923 0.034 Uiso 1 1 calc R . .
C21 C 0.3973(7) -0.2959(6) 0.3449(6) 0.021(2) Uani 1 1 d . . .
N1 N 0.6975(6) 0.0246(5) 0.0757(5) 0.0194(19) Uani 1 1 d . . .
N2 N 0.8326(6) -0.0118(6) 0.1869(4) 0.023(2) Uani 1 1 d . . .
N3 N 0.4929(6) -0.1901(5) 0.3775(5) 0.0197(19) Uani 1 1 d . . .
O1 O 0.8000(5) 0.1455(5) 0.1166(4) 0.0236(17) Uani 1 1 d . . .
O2 O 0.8565(5) 0.1515(5) 0.0097(4) 0.0294(19) Uani 1 1 d . . .
O3 O 0.6058(9) -0.1809(9) -0.0809(7) 0.077(4) Uani 1 1 d . . .
O4 O 0.5347(5) -0.1581(5) 0.0133(4) 0.030(2) Uani 1 1 d . . .
O5 O 0.7885(5) 0.1068(5) 0.2745(4) 0.0266(18) Uani 1 1 d . . .
O6 O 0.8859(6) 0.0710(5) 0.3524(5) 0.035(2) Uani 1 1 d . . .
O7 O 1.0290(6) -0.2033(6) 0.1009(4) 0.034(2) Uani 1 1 d . . .
O8 O 0.9480(6) -0.1453(6) 0.0240(4) 0.033(2) Uani 1 1 d . . .
O9 O 0.6338(5) -0.0206(5) 0.2149(4) 0.0282(19) Uani 1 1 d . . .
O10 O 0.6678(10) -0.0152(9) 0.3248(7) 0.084(4) Uani 1 1 d U . .
O11 O 0.3602(5) -0.3320(5) 0.2953(4) 0.0255(18) Uani 1 1 d . . .
O12 O 0.3929(5) -0.3160(5) 0.4069(4) 0.0247(17) Uani 1 1 d . . .
O1W O 0.3581(5) -0.1889(5) 0.0467(4) 0.0288(18) Uani 1 1 d . . .
O2W O 0.2500 -0.2500 0.1457(7) 0.043(3) Uani 1 2 d S . .
I1 I 0.7500 -0.2500 0.08813(12) 0.0796(6) Uani 1 2 d S . .
I2 I 0.7500 -0.2500 0.22998(11) 0.0704(5) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0218(4) 0.0197(4) 0.0152(4) -0.0016(3) -0.0028(3) -0.0009(3)
In2 0.0198(4) 0.0198(4) 0.0163(4) -0.0006(3) 0.0012(3) -0.0005(3)
C1 0.020(5) 0.022(6) 0.026(6) -0.003(5) 0.000(5) 0.000(5)
C2 0.019(6) 0.020(6) 0.039(7) 0.007(5) -0.002(5) -0.006(5)
C3 0.039(7) 0.033(7) 0.020(6) -0.002(5) 0.013(5) -0.008(6)
C4 0.030(6) 0.033(7) 0.019(6) -0.004(5) 0.002(5) -0.014(5)
C5 0.033(7) 0.023(6) 0.023(6) -0.009(5) -0.006(5) -0.014(5)
C6 0.029(6) 0.030(6) 0.008(5) 0.002(4) -0.003(4) -0.007(5)
C7 0.044(8) 0.028(7) 0.028(7) -0.007(5) -0.008(6) -0.016(6)
C8 0.026(6) 0.036(7) 0.021(6) -0.003(5) -0.003(5) -0.008(5)
C9 0.028(6) 0.032(7) 0.023(6) -0.002(5) -0.004(5) -0.006(5)
C10 0.031(7) 0.031(7) 0.018(6) -0.008(5) -0.001(5) 0.000(5)
C11 0.035(7) 0.031(7) 0.042(8) -0.006(6) -0.008(6) 0.002(6)
C12 0.038(7) 0.023(6) 0.009(5) 0.000(4) 0.000(5) 0.006(5)
C13 0.036(7) 0.017(6) 0.027(6) -0.003(5) -0.002(5) 0.003(5)
C14 0.030(6) 0.020(6) 0.025(6) -0.004(5) 0.009(5) -0.002(5)
C15 0.038(7) 0.035(7) 0.038(8) -0.014(6) -0.003(6) -0.022(6)
C16 0.026(6) 0.032(6) 0.013(5) 0.001(5) 0.000(5) 0.002(5)
C17 0.035(7) 0.025(6) 0.025(6) -0.001(5) -0.002(5) -0.007(5)
C18 0.020(5) 0.009(5) 0.029(6) -0.003(4) 0.005(5) -0.002(4)
C19 0.033(7) 0.029(7) 0.018(6) -0.010(5) -0.003(5) 0.000(5)
C20 0.040(7) 0.032(7) 0.013(5) 0.005(5) 0.004(5) -0.003(6)
C21 0.029(6) 0.013(5) 0.021(6) 0.003(4) -0.002(5) 0.000(5)
N1 0.022(5) 0.019(5) 0.017(4) 0.000(4) 0.006(4) -0.001(4)
N2 0.037(6) 0.023(5) 0.010(4) -0.004(4) 0.001(4) 0.005(4)
N3 0.022(5) 0.019(5) 0.019(5) 0.002(4) -0.005(4) 0.000(4)
O1 0.032(4) 0.022(4) 0.017(4) -0.005(3) 0.005(3) -0.008(3)
O2 0.032(5) 0.032(5) 0.025(4) 0.004(3) 0.009(4) -0.013(4)
O3 0.086(9) 0.083(9) 0.060(8) -0.039(7) 0.020(7) -0.051(8)
O4 0.037(5) 0.033(5) 0.019(4) -0.003(3) 0.001(4) -0.017(4)
O5 0.024(4) 0.032(5) 0.023(4) -0.014(3) -0.011(3) 0.003(4)
O6 0.043(5) 0.029(5) 0.034(5) -0.005(4) -0.002(4) 0.001(4)
O7 0.040(5) 0.035(5) 0.027(4) -0.007(4) 0.001(4) 0.010(4)
O8 0.044(5) 0.042(5) 0.013(4) 0.004(3) 0.001(4) 0.002(4)
O9 0.042(5) 0.034(5) 0.009(4) 0.009(3) 0.002(3) -0.012(4)
O10 0.104(8) 0.096(8) 0.052(6) 0.018(6) -0.009(6) -0.059(7)
O11 0.033(4) 0.028(4) 0.016(4) 0.002(3) -0.001(3) -0.009(4)
O12 0.030(4) 0.025(4) 0.019(4) -0.004(3) -0.006(3) -0.009(4)
O1W 0.026(4) 0.032(5) 0.029(4) -0.002(4) -0.003(4) 0.004(4)
O2W 0.057(9) 0.038(8) 0.032(7) 0.000 0.000 -0.019(7)
I1 0.0890(14) 0.0626(12) 0.0873(14) 0.000 0.000 -0.0151(10)
I2 0.0586(10) 0.0664(12) 0.0862(14) 0.000 0.000 -0.0059(9)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O4 2.129(8) . ?
In1 O2 2.191(8) 6 ?
In1 O12 2.198(7) 8 ?
In1 O1W 2.240(8) . ?
In1 O7 2.268(8) 2_645 ?
In1 O8 2.332(9) 2_645 ?
In1 N3 2.340(9) 8 ?
In1 C14 2.647(11) 2_645 ?
In2 O11 2.113(8) 4_655 ?
In2 O9 2.117(8) . ?
In2 O5 2.127(7) . ?
In2 O1 2.204(8) . ?
In2 N1 2.224(9) . ?
In2 N2 2.246(10) . ?
C1 O2 1.243(14) . ?
C1 O1 1.270(14) . ?
C1 C2 1.537(16) . ?
C2 C3 1.281(18) . ?
C2 N1 1.359(15) . ?
C3 C4 1.421(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(15) . ?
C5 C7 1.513(16) . ?
C6 N1 1.340(14) . ?
C6 H6 0.9300 . ?
C7 O3 1.205(17) . ?
C7 O4 1.256(16) . ?
C8 O6 1.217(14) . ?
C8 O5 1.283(15) . ?
C8 C9 1.543(17) . ?
C9 N2 1.353(15) . ?
C9 C10 1.366(18) . ?
C10 C11 1.368(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(17) . ?
C12 C14 1.511(15) . ?
C13 N2 1.365(15) . ?
C13 H13 0.9300 . ?
C14 O8 1.228(14) . ?
C14 O7 1.281(15) . ?
C14 In1 2.647(11) 2_645 ?
C15 O10 1.177(17) . ?
C15 O9 1.282(16) . ?
C15 C16 1.501(17) . ?
C16 C20 1.339(17) . ?
C16 C17 1.449(16) . ?
C17 N3 1.329(15) . ?
C17 H17 0.9300 . ?
C18 N3 1.350(14) . ?
C18 C19 1.400(16) . ?
C18 C21 1.494(15) . ?
C19 C20 1.379(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O12 1.228(13) . ?
C21 O11 1.264(14) . ?
N3 In1 2.340(9) 8_556 ?
O2 In1 2.191(8) 6_665 ?
O7 In1 2.268(8) 2_645 ?
O8 In1 2.332(9) 2_645 ?
O11 In2 2.113(8) 4_645 ?
O12 In1 2.198(7) 8_556 ?
I1 I2 2.699(3) . ?

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 O2 162.7(3) . 6 ?
O4 In1 O12 90.6(3) . 8 ?
O2 In1 O12 93.4(3) 6 8 ?
O4 In1 O1W 85.0(3) . . ?
O2 In1 O1W 79.8(3) 6 . ?
O12 In1 O1W 75.5(3) 8 . ?
O4 In1 O7 86.3(3) . 2_645 ?
O2 In1 O7 81.9(3) 6 2_645 ?
O12 In1 O7 150.5(3) 8 2_645 ?
O1W In1 O7 74.9(3) . 2_645 ?
O4 In1 O8 93.8(3) . 2_645 ?
O2 In1 O8 90.2(3) 6 2_645 ?
O12 In1 O8 153.0(3) 8 2_645 ?
O1W In1 O8 131.4(3) . 2_645 ?
O7 In1 O8 56.5(3) 2_645 2_645 ?
O4 In1 N3 109.9(3) . 8 ?
O2 In1 N3 87.4(3) 6 8 ?
O12 In1 N3 72.4(3) 8 8 ?
O1W In1 N3 144.5(3) . 8 ?
O7 In1 N3 135.9(3) 2_645 8 ?
O8 In1 N3 81.1(3) 2_645 8 ?
O4 In1 C14 91.0(3) . 2_645 ?
O2 In1 C14 84.7(3) 6 2_645 ?
O12 In1 C14 178.1(3) 8 2_645 ?
O1W In1 C14 103.8(3) . 2_645 ?
O7 In1 C14 28.9(3) 2_645 2_645 ?
O8 In1 C14 27.6(3) 2_645 2_645 ?
N3 In1 C14 107.8(3) 8 2_645 ?
O11 In2 O9 94.9(3) 4_655 . ?
O11 In2 O5 86.8(3) 4_655 . ?
O9 In2 O5 108.6(3) . . ?
O11 In2 O1 91.5(3) 4_655 . ?
O9 In2 O1 160.2(3) . . ?
O5 In2 O1 90.5(3) . . ?
O11 In2 N1 109.0(3) 4_655 . ?
O9 In2 N1 85.1(3) . . ?
O5 In2 N1 158.6(3) . . ?
O1 In2 N1 75.1(3) . . ?
O11 In2 N2 161.1(3) 4_655 . ?
O9 In2 N2 95.9(4) . . ?
O5 In2 N2 75.0(3) . . ?
O1 In2 N2 83.5(3) . . ?
N1 In2 N2 87.5(3) . . ?
O2 C1 O1 125.1(11) . . ?
O2 C1 C2 116.0(10) . . ?
O1 C1 C2 118.9(10) . . ?
C3 C2 N1 123.4(11) . . ?
C3 C2 C1 122.8(11) . . ?
N1 C2 C1 113.6(11) . . ?
C2 C3 C4 120.5(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.3(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 117.6(10) . . ?
C4 C5 C7 121.5(10) . . ?
C6 C5 C7 121.0(11) . . ?
N1 C6 C5 122.8(10) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
O3 C7 O4 122.5(12) . . ?
O3 C7 C5 119.7(13) . . ?
O4 C7 C5 117.7(11) . . ?
O6 C8 O5 126.6(11) . . ?
O6 C8 C9 118.0(11) . . ?
O5 C8 C9 115.1(10) . . ?
N2 C9 C10 124.7(11) . . ?
N2 C9 C8 115.1(10) . . ?
C10 C9 C8 120.1(10) . . ?
C9 C10 C11 116.9(11) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C10 C11 C12 120.7(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.0(11) . . ?
C13 C12 C14 119.1(10) . . ?
C11 C12 C14 121.9(11) . . ?
N2 C13 C12 121.6(11) . . ?
N2 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O8 C14 O7 120.5(10) . . ?
O8 C14 C12 123.4(11) . . ?
O7 C14 C12 116.1(10) . . ?
O8 C14 In1 61.8(6) . 2_645 ?
O7 C14 In1 58.9(6) . 2_645 ?
C12 C14 In1 174.8(9) . 2_645 ?
O10 C15 O9 123.0(13) . . ?
O10 C15 C16 122.8(13) . . ?
O9 C15 C16 114.1(10) . . ?
C20 C16 C17 119.3(11) . . ?
C20 C16 C15 123.3(11) . . ?
C17 C16 C15 117.3(10) . . ?
N3 C17 C16 120.4(11) . . ?
N3 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C19 122.5(10) . . ?
N3 C18 C21 115.4(10) . . ?
C19 C18 C21 122.2(10) . . ?
C20 C19 C18 118.1(10) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C16 C20 C19 120.4(11) . . ?
C16 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O12 C21 O11 124.3(10) . . ?
O12 C21 C18 119.5(10) . . ?
O11 C21 C18 116.1(10) . . ?
C6 N1 C2 117.2(9) . . ?
C6 N1 In2 127.0(7) . . ?
C2 N1 In2 114.8(7) . . ?
C9 N2 C13 116.7(10) . . ?
C9 N2 In2 113.4(8) . . ?
C13 N2 In2 129.7(8) . . ?
C17 N3 C18 119.1(9) . . ?
C17 N3 In1 128.2(8) . 8_556 ?
C18 N3 In1 112.6(7) . 8_556 ?
C1 O1 In2 115.8(7) . . ?
C1 O2 In1 135.4(8) . 6_665 ?
C7 O4 In1 117.4(7) . . ?
C8 O5 In2 119.5(7) . . ?
C14 O7 In1 92.2(7) . 2_645 ?
C14 O8 In1 90.6(7) . 2_645 ?
C15 O9 In2 121.2(7) . . ?
C21 O11 In2 120.9(7) . 4_645 ?
C21 O12 In1 119.6(7) . 8_556 ?

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
O2 C1 C2 C3 6.3(18) . . . . ?
O1 C1 C2 C3 -175.2(12) . . . . ?
O2 C1 C2 N1 -178.5(10) . . . . ?
O1 C1 C2 N1 0.0(15) . . . . ?
N1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 C4 176.4(11) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -2.3(19) . . . . ?
C3 C4 C5 C7 178.5(12) . . . . ?
C4 C5 C6 N1 -0.1(19) . . . . ?
C7 C5 C6 N1 179.1(11) . . . . ?
C4 C5 C7 O3 12(2) . . . . ?
C6 C5 C7 O3 -167.2(15) . . . . ?
C4 C5 C7 O4 -171.9(12) . . . . ?
C6 C5 C7 O4 8.9(19) . . . . ?
O6 C8 C9 N2 179.4(11) . . . . ?
O5 C8 C9 N2 -6.6(16) . . . . ?
O6 C8 C9 C10 -3.9(18) . . . . ?
O5 C8 C9 C10 170.0(11) . . . . ?
N2 C9 C10 C11 6(2) . . . . ?
C8 C9 C10 C11 -170.1(11) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 -3.5(19) . . . . ?
C10 C11 C12 C14 176.9(12) . . . . ?
C11 C12 C13 N2 4.4(18) . . . . ?
C14 C12 C13 N2 -176.0(11) . . . . ?
C13 C12 C14 O8 15.3(18) . . . . ?
C11 C12 C14 O8 -165.0(12) . . . . ?
C13 C12 C14 O7 -162.5(11) . . . . ?
C11 C12 C14 O7 17.2(17) . . . . ?
C13 C12 C14 In1 -175(9) . . . 2_645 ?
C11 C12 C14 In1 4(10) . . . 2_645 ?
O10 C15 C16 C20 -173.7(16) . . . . ?
O9 C15 C16 C20 8(2) . . . . ?
O10 C15 C16 C17 8(2) . . . . ?
O9 C15 C16 C17 -169.6(11) . . . . ?
C20 C16 C17 N3 3.8(18) . . . . ?
C15 C16 C17 N3 -178.1(11) . . . . ?
N3 C18 C19 C20 3.2(18) . . . . ?
C21 C18 C19 C20 -175.9(11) . . . . ?
C17 C16 C20 C19 -0.9(19) . . . . ?
C15 C16 C20 C19 -178.9(12) . . . . ?
C18 C19 C20 C16 -2.4(19) . . . . ?
N3 C18 C21 O12 -5.5(16) . . . . ?
C19 C18 C21 O12 173.7(11) . . . . ?
N3 C18 C21 O11 179.0(10) . . . . ?
C19 C18 C21 O11 -1.8(16) . . . . ?
C5 C6 N1 C2 3.2(17) . . . . ?
C5 C6 N1 In2 -164.8(9) . . . . ?
C3 C2 N1 C6 -4.0(18) . . . . ?
C1 C2 N1 C6 -179.2(10) . . . . ?
C3 C2 N1 In2 165.5(11) . . . . ?
C1 C2 N1 In2 -9.7(12) . . . . ?
O11 In2 N1 C6 -94.3(9) 4_655 . . . ?
O9 In2 N1 C6 -0.7(9) . . . . ?
O5 In2 N1 C6 130.2(10) . . . . ?
O1 In2 N1 C6 179.3(10) . . . . ?
N2 In2 N1 C6 95.4(10) . . . . ?
O11 In2 N1 C2 97.4(8) 4_655 . . . ?
O9 In2 N1 C2 -169.0(8) . . . . ?
O5 In2 N1 C2 -38.1(14) . . . . ?
O1 In2 N1 C2 11.0(8) . . . . ?
N2 In2 N1 C2 -72.9(8) . . . . ?
C10 C9 N2 C13 -5.4(18) . . . . ?
C8 C9 N2 C13 171.0(10) . . . . ?
C10 C9 N2 In2 179.5(10) . . . . ?
C8 C9 N2 In2 -4.0(13) . . . . ?
C12 C13 N2 C9 -0.1(17) . . . . ?
C12 C13 N2 In2 174.0(8) . . . . ?
O11 In2 N2 C9 25.3(15) 4_655 . . . ?
O9 In2 N2 C9 -99.3(8) . . . . ?
O5 In2 N2 C9 8.4(8) . . . . ?
O1 In2 N2 C9 100.6(8) . . . . ?
N1 In2 N2 C9 176.0(8) . . . . ?
O11 In2 N2 C13 -149.0(10) 4_655 . . . ?
O9 In2 N2 C13 86.5(10) . . . . ?
O5 In2 N2 C13 -165.8(11) . . . . ?
O1 In2 N2 C13 -73.6(10) . . . . ?
N1 In2 N2 C13 1.7(10) . . . . ?
C16 C17 N3 C18 -3.0(17) . . . . ?
C16 C17 N3 In1 175.3(8) . . . 8_556 ?
C19 C18 N3 C17 -0.5(17) . . . . ?
C21 C18 N3 C17 178.7(10) . . . . ?
C19 C18 N3 In1 -179.0(9) . . . 8_556 ?
C21 C18 N3 In1 0.2(12) . . . 8_556 ?
O2 C1 O1 In2 -171.8(9) . . . . ?
C2 C1 O1 In2 9.9(13) . . . . ?
O11 In2 O1 C1 -120.4(8) 4_655 . . . ?
O9 In2 O1 C1 -11.3(15) . . . . ?
O5 In2 O1 C1 152.8(8) . . . . ?
N1 In2 O1 C1 -11.2(8) . . . . ?
N2 In2 O1 C1 77.9(8) . . . . ?
O1 C1 O2 In1 5.6(19) . . . 6_665 ?
C2 C1 O2 In1 -175.9(8) . . . 6_665 ?
O3 C7 O4 In1 -2(2) . . . . ?
C5 C7 O4 In1 -178.4(9) . . . . ?
O2 In1 O4 C7 -178.7(11) 6 . . . ?
O12 In1 O4 C7 -75.0(10) 8 . . . ?
O1W In1 O4 C7 -150.4(10) . . . . ?
O7 In1 O4 C7 134.4(10) 2_645 . . . ?
O8 In1 O4 C7 78.3(10) 2_645 . . . ?
N3 In1 O4 C7 -3.5(10) 8 . . . ?
C14 In1 O4 C7 105.9(10) 2_645 . . . ?
O6 C8 O5 In2 -171.7(10) . . . . ?
C9 C8 O5 In2 15.0(14) . . . . ?
O11 In2 O5 C8 172.3(9) 4_655 . . . ?
O9 In2 O5 C8 78.2(9) . . . . ?
O1 In2 O5 C8 -96.2(9) . . . . ?
N1 In2 O5 C8 -49.3(14) . . . . ?
N2 In2 O5 C8 -13.1(8) . . . . ?
O8 C14 O7 In1 3.5(12) . . . 2_645 ?
C12 C14 O7 In1 -178.6(9) . . . 2_645 ?
O7 C14 O8 In1 -3.4(11) . . . 2_645 ?
C12 C14 O8 In1 178.9(10) . . . 2_645 ?
O10 C15 O9 In2 4(2) . . . . ?
C16 C15 O9 In2 -178.1(8) . . . . ?
O11 In2 O9 C15 -88.4(10) 4_655 . . . ?
O5 In2 O9 C15 -0.1(11) . . . . ?
O1 In2 O9 C15 163.2(10) . . . . ?
N1 In2 O9 C15 163.0(10) . . . . ?
N2 In2 O9 C15 76.1(10) . . . . ?
O12 C21 O11 In2 3.0(16) . . . 4_645 ?
C18 C21 O11 In2 178.2(7) . . . 4_645 ?
O11 C21 O12 In1 -176.6(8) . . . 8_556 ?
C18 C21 O12 In1 8.3(14) . . . 8_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O10 0.93 2.36 2.983(18) 124.4 7_755
C6 H6 O9 0.93 2.50 3.033(13) 116.3 .
C13 H13 I1 0.93 3.29 3.722(12) 110.5 .
C17 H17 O8 0.93 2.49 3.071(14) 120.8 7_756
C19 H19 O7 0.93 2.50 3.247(14) 137.6 2_645
C3 H3 O10 0.93 2.36 2.983(18) 124.4 7_755
C6 H6 O9 0.93 2.50 3.033(13) 116.3 .
C13 H13 I1 0.93 3.29 3.722(12) 110.5 .
C17 H17 O8 0.93 2.49 3.071(14) 120.8 7_756
C19 H19 O7 0.93 2.50 3.247(14) 137.6 2_645

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.381
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.251
_database_code_depnum_ccdc_archive 'CCDC 948072'