Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zhengbo Han'
_publ_contact_author_email       CESHZB@LNU.EDU.CN

_publ_section_title              
;
Spontaneously resolved 3D homochiral In(III)
coordination polymer with extended In-OH-In helical chains
;
loop_
_publ_author_name
'Zhengbo Han.'
'Yong-Ke He.'
'Yongjuan Song.'
'Ming-Liang Tong.'
;
Liguo Yang
;

# Attachment 'inm.cif'

data_inm
_database_code_depnum_ccdc_archive 'CCDC 665683'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 In3 N4 O20'
_chemical_formula_weight         903.76

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'
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   P3(1)2(1)

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

_cell_length_a                   11.2168(10)
_cell_length_b                   11.2168(10)
_cell_length_c                   19.176(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2089.5(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(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          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_T_max  0.5466
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
DFIX 1.26 0.02 N2 O7 N2 O8 N2 O9 N3 O10 N3 O11 N3 O12=
DFIX 2.32 0.02 O7 O8 O7 O9 O8 O9 O10 O11 O10 O12 O11 O12=
DFIX 0.85 0.02 O5 H5O O6 H6O
FLAT N2 O7 O8 O9
FLAT N3 O10 O11 O12
FLAT N4 O13 O14 O15
EXYZ O1W O7
EADP O1W O7
ISOR 0.005 O2W O2W' N2 N4 O8 O9 O12 O13
;

_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  'Bruke P4 diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_reflns_number            4260
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3187
_reflns_number_gt                3056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^ > 2sigma(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.
;

_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^)+(0.0552P)^2^+5.1667P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         3187
_refine_ls_number_parameters     258
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.001
_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 0.71050(5) 0.71050(5) 0.5000 0.01285(14) Uani 1 2 d S . .
In2 In 0.83251(4) 0.53618(4) 0.623617(19) 0.01201(12) Uani 1 1 d . . .
N1 N 0.3472(6) 0.6770(6) 0.7422(3) 0.0180(11) Uani 1 1 d . . .
O1 O 0.6667(5) 0.7382(5) 0.6087(2) 0.0227(10) Uani 1 1 d . A .
O2 O 0.6845(6) 0.5771(6) 0.6707(2) 0.0254(11) Uani 1 1 d . A .
O3 O 0.5200(5) 0.4956(5) 0.9113(2) 0.0218(10) Uani 1 1 d . . .
O4 O 0.3783(5) 0.5718(5) 0.9456(2) 0.0196(10) Uani 1 1 d . . .
O5 O 0.8215(5) 0.6123(5) 0.5262(2) 0.0184(9) Uani 1 1 d D A .
H5O H 0.8713 0.6015 0.4904 0.022 Uiso 1 1 calc RD . .
O6 O 1.0000 0.7123(6) 0.6667 0.0181(13) Uani 1 2 d SD . .
H6O H 1.0000 0.7952 0.6667 0.022 Uiso 1 2 calc SRD . .
O1W O 0.8975(7) 0.8975(7) 0.5000 0.058(3) Uani 0.50 2 d SP A 1
O2W O 1.1995(17) 1.2183(17) 0.4793(8) 0.017(3) Uani 0.25 1 d PU . 1
O2W' O 1.118(2) 1.094(2) 0.4116(10) 0.029(4) Uani 0.25 1 d PU . 1
O3W O 1.2197(19) 1.1997(19) 0.3770(10) 0.025(4) Uani 0.25 1 d P . 1
N2 N 0.9741(16) 1.0103(15) 0.4714(8) 0.017(4) Uani 0.25 1 d PDU A 2
O7 O 0.8975(7) 0.8975(7) 0.5000 0.058(3) Uani 0.50 2 d SPD A 2
O8 O 1.1146(14) 1.0857(18) 0.4844(9) 0.027(5) Uani 0.25 1 d PDU A 2
O9 O 0.9358(16) 1.0386(18) 0.4138(8) 0.020(4) Uani 0.25 1 d PDU A 2
C1 C 0.4417(7) 0.6875(7) 0.6970(3) 0.0164(12) Uani 1 1 d . . .
H1 H 0.4395 0.7169 0.6519 0.020 Uiso 1 1 calc R . .
C2 C 0.5426(6) 0.6571(7) 0.7138(3) 0.0151(12) Uani 1 1 d . A .
C3 C 0.5495(7) 0.6150(7) 0.7809(3) 0.0180(13) Uani 1 1 d . . .
H3 H 0.6150 0.5908 0.7929 0.022 Uiso 1 1 calc R . .
C4 C 0.4552(7) 0.6101(6) 0.8296(3) 0.0162(12) Uani 1 1 d . . .
C5 C 0.3562(7) 0.6409(7) 0.8089(3) 0.0156(12) Uani 1 1 d . . .
H5 H 0.2932 0.6369 0.8416 0.019 Uiso 1 1 calc R . .
C6 C 0.6404(6) 0.6591(6) 0.6591(3) 0.0163(11) Uani 1 1 d . . .
C7 C 0.4521(6) 0.5546(6) 0.9020(3) 0.0144(11) Uani 1 1 d . . .
N3 N 0.4298(14) 0.4218(13) 0.4740(8) 0.052(5) Uani 0.50 1 d PD . 1
O10 O 0.5281(11) 0.5281(11) 0.5000 0.083(4) Uiso 1 2 d SD . 1
O11 O 0.4424(17) 0.4144(16) 0.4079(6) 0.074(6) Uani 0.50 1 d PD . 1
O12 O 0.3178(12) 0.3178(12) 0.5000 0.108(6) Uiso 1 2 d SD . 1
O4W O 0.3177(18) 0.3076(17) 0.4138(8) 0.060(4) Uiso 0.50 1 d P B 2
N4 N 0.821(3) 1.117(2) 0.5446(13) 0.026(5) Uani 0.25 1 d PDU . .
O13 O 0.7293(19) 1.0292(18) 0.5751(9) 0.015(3) Uani 0.25 1 d PDU . .
O15 O 0.945(3) 1.197(3) 0.5796(18) 0.059(9) Uani 0.25 1 d PD . .
O14 O 0.816(2) 1.139(2) 0.4875(12) 0.030(5) Uani 0.25 1 d PD . .

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 0.0139(2) 0.0139(2) 0.0079(2) 0.00069(10) -0.00069(10) 0.0048(2)
In2 0.0115(2) 0.0173(2) 0.00643(17) 0.00052(14) -0.00019(14) 0.00657(16)
N1 0.017(3) 0.028(3) 0.011(2) 0.003(2) 0.004(2) 0.013(2)
O1 0.034(3) 0.029(2) 0.0099(18) 0.0048(18) 0.0097(19) 0.018(2)
O2 0.031(3) 0.040(3) 0.020(2) 0.010(2) 0.010(2) 0.028(2)
O3 0.026(3) 0.031(3) 0.018(2) 0.0104(19) 0.0072(19) 0.022(2)
O4 0.030(3) 0.025(2) 0.0111(19) 0.0078(16) 0.0073(17) 0.019(2)
O5 0.023(2) 0.027(2) 0.0088(18) 0.0047(17) 0.0029(17) 0.015(2)
O6 0.016(3) 0.015(2) 0.024(3) -0.0031(13) -0.006(3) 0.0082(15)
O1W 0.025(3) 0.025(3) 0.101(9) 0.016(3) -0.016(3) -0.004(4)
O2W 0.012(5) 0.012(5) 0.019(5) -0.004(4) -0.005(4) 0.001(4)
O2W' 0.028(6) 0.026(6) 0.024(6) -0.007(4) 0.001(5) 0.008(4)
O3W 0.015(8) 0.016(9) 0.026(9) 0.009(7) 0.008(7) -0.005(7)
N2 0.020(6) 0.011(6) 0.013(6) 0.006(4) -0.007(4) 0.003(4)
O7 0.025(3) 0.025(3) 0.101(9) 0.016(3) -0.016(3) -0.004(4)
O8 0.027(6) 0.027(6) 0.025(6) 0.003(4) 0.001(4) 0.012(5)
O9 0.015(5) 0.022(6) 0.019(5) 0.003(4) -0.008(4) 0.005(4)
C1 0.024(3) 0.024(3) 0.007(2) 0.004(2) 0.004(2) 0.015(3)
C2 0.015(3) 0.021(3) 0.009(2) 0.004(2) 0.004(2) 0.009(2)
C3 0.021(3) 0.027(3) 0.012(3) 0.003(2) 0.002(2) 0.017(3)
C4 0.022(3) 0.014(3) 0.011(3) 0.003(2) 0.002(2) 0.008(2)
C5 0.018(3) 0.023(3) 0.007(2) 0.004(2) 0.007(2) 0.011(3)
C6 0.015(3) 0.028(3) 0.009(2) -0.002(2) -0.002(2) 0.012(2)
C7 0.019(3) 0.018(3) 0.008(2) 0.004(2) 0.005(2) 0.010(2)
N3 0.026(7) 0.012(6) 0.095(15) 0.007(8) -0.008(9) -0.008(5)
O11 0.064(11) 0.050(9) 0.054(9) 0.009(8) 0.040(8) -0.012(8)
N4 0.031(7) 0.025(7) 0.030(7) -0.002(5) 0.003(5) 0.020(5)
O13 0.021(5) 0.012(5) 0.013(5) -0.003(4) -0.008(4) 0.008(4)
O15 0.033(14) 0.038(14) 0.10(2) 0.021(15) -0.023(15) 0.009(12)
O14 0.040(13) 0.014(9) 0.035(11) -0.009(8) -0.017(10) 0.013(9)

_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 O10 2.046(13) . ?
In1 O5 2.095(5) 4_556 ?
In1 O5 2.095(5) . ?
In1 O1W 2.097(8) . ?
In1 O1 2.199(4) 4_556 ?
In1 O1 2.199(4) . ?
In2 O5 2.083(4) . ?
In2 O6 2.098(3) . ?
In2 O2 2.131(5) . ?
In2 O4 2.166(4) 5_666 ?
In2 O3 2.179(5) 3_664 ?
In2 N1 2.267(6) 6_656 ?
N1 C1 1.328(8) . ?
N1 C5 1.360(8) . ?
N1 In2 2.267(6) 6_666 ?
O1 C6 1.244(7) . ?
O2 C6 1.263(8) . ?
O3 C7 1.248(8) . ?
O3 In2 2.179(5) 2_655 ?
O4 C7 1.257(7) . ?
O4 In2 2.166(4) 5_566 ?
O5 H5O 0.9300 . ?
O6 In2 2.098(3) 6_766 ?
O6 H6O 0.9300 . ?
O2W O2W 0.87(3) 4_556 ?
O2W O12 1.30(2) 1_665 ?
O2W O2W' 1.78(3) . ?
O2W' O3W 1.34(3) . ?
N2 O9 1.282(15) . ?
N2 N2 1.30(3) 4_556 ?
N2 O8 1.389(16) . ?
N2 O8 1.48(2) 4_556 ?
O8 O8 0.82(4) 4_556 ?
O8 N2 1.48(2) 4_556 ?
C1 C2 1.374(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C2 C6 1.510(8) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 C7 1.515(8) . ?
C5 H5 0.9300 . ?
N3 N3 1.01(3) 4_556 ?
N3 O10 1.253(13) . ?
N3 O11 1.282(15) . ?
N3 O12 1.312(14) . ?
O10 N3 1.253(13) 4_556 ?
O12 O2W 1.30(2) 1_445 ?
O12 O2W 1.30(2) 4_446 ?
O12 N3 1.312(14) 4_556 ?
N4 O14 1.13(3) . ?
N4 O13 1.16(3) . ?
N4 O15 1.39(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
O10 In1 O5 91.97(14) . 4_556 ?
O10 In1 O5 91.97(14) . . ?
O5 In1 O5 176.1(3) 4_556 . ?
O10 In1 O1W 180.000(1) . . ?
O5 In1 O1W 88.03(14) 4_556 . ?
O5 In1 O1W 88.03(14) . . ?
O10 In1 O1 87.65(14) . 4_556 ?
O5 In1 O1 94.61(17) 4_556 4_556 ?
O5 In1 O1 85.55(17) . 4_556 ?
O1W In1 O1 92.35(14) . 4_556 ?
O10 In1 O1 87.65(14) . . ?
O5 In1 O1 85.55(17) 4_556 . ?
O5 In1 O1 94.61(17) . . ?
O1W In1 O1 92.35(14) . . ?
O1 In1 O1 175.3(3) 4_556 . ?
O5 In2 O6 100.12(16) . . ?
O5 In2 O2 94.57(18) . . ?
O6 In2 O2 93.3(2) . . ?
O5 In2 O4 169.72(18) . 5_666 ?
O6 In2 O4 89.64(15) . 5_666 ?
O2 In2 O4 81.56(18) . 5_666 ?
O5 In2 O3 87.81(19) . 3_664 ?
O6 In2 O3 89.32(17) . 3_664 ?
O2 In2 O3 176.1(2) . 3_664 ?
O4 In2 O3 95.58(19) 5_666 3_664 ?
O5 In2 N1 88.1(2) . 6_656 ?
O6 In2 N1 171.69(17) . 6_656 ?
O2 In2 N1 86.9(2) . 6_656 ?
O4 In2 N1 82.17(18) 5_666 6_656 ?
O3 In2 N1 90.1(2) 3_664 6_656 ?
C1 N1 C5 117.7(6) . . ?
C1 N1 In2 122.2(4) . 6_666 ?
C5 N1 In2 120.1(4) . 6_666 ?
C6 O1 In1 128.8(4) . . ?
C6 O2 In2 135.5(4) . . ?
C7 O3 In2 131.4(4) . 2_655 ?
C7 O4 In2 128.0(4) . 5_566 ?
In2 O5 In1 127.1(2) . . ?
In2 O5 H5O 116.4 . . ?
In1 O5 H5O 116.4 . . ?
In2 O6 In2 120.8(3) 6_766 . ?
In2 O6 H6O 119.6 6_766 . ?
In2 O6 H6O 119.6 . . ?
O2W O2W O12 70.3(8) 4_556 1_665 ?
O2W O2W O2W' 124(2) 4_556 . ?
O12 O2W O2W' 142.8(15) 1_665 . ?
O3W O2W' O2W 78.2(14) . . ?
O9 N2 N2 176.5(18) . 4_556 ?
O9 N2 O8 115.0(14) . . ?
N2 N2 O8 66.6(10) 4_556 . ?
O9 N2 O8 123.6(14) . 4_556 ?
N2 N2 O8 59.5(9) 4_556 4_556 ?
O8 N2 O8 33.0(15) . 4_556 ?
O8 O8 N2 79.5(15) 4_556 . ?
O8 O8 N2 67.4(13) 4_556 4_556 ?
N2 O8 N2 53.9(12) . 4_556 ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 C6 121.1(5) . . ?
C3 C2 C6 119.0(5) . . ?
C2 C3 C4 117.7(6) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 C7 120.8(6) . . ?
C3 C4 C7 119.5(6) . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 O2 128.1(6) . . ?
O1 C6 C2 117.5(5) . . ?
O2 C6 C2 114.4(5) . . ?
O3 C7 O4 127.5(5) . . ?
O3 C7 C4 117.1(5) . . ?
O4 C7 C4 115.4(5) . . ?
N3 N3 O10 66.3(7) 4_556 . ?
N3 N3 O11 178.7(9) 4_556 . ?
O10 N3 O11 112.5(12) . . ?
N3 N3 O12 67.4(7) 4_556 . ?
O10 N3 O12 133.6(13) . . ?
O11 N3 O12 113.9(11) . . ?
N3 O10 N3 47.5(14) . 4_556 ?
N3 O10 In1 156.3(7) . . ?
N3 O10 In1 156.3(7) 4_556 . ?
O2W O12 O2W 39.3(15) 1_445 4_446 ?
O2W O12 N3 167.7(11) 1_445 4_556 ?
O2W O12 N3 139.6(9) 4_446 4_556 ?
O2W O12 N3 139.6(9) 1_445 . ?
O2W O12 N3 167.7(11) 4_446 . ?
N3 O12 N3 45.2(13) 4_556 . ?
O14 N4 O13 124(3) . . ?
O14 N4 O15 118(3) . . ?
O13 N4 O15 119(3) . . ?

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
O10 In1 O1 C6 54.8(6) . . . . ?
O5 In1 O1 C6 146.9(6) 4_556 . . . ?
O5 In1 O1 C6 -37.0(6) . . . . ?
O1W In1 O1 C6 -125.2(6) . . . . ?
O1 In1 O1 C6 54.8(6) 4_556 . . . ?
O5 In2 O2 C6 -24.1(7) . . . . ?
O6 In2 O2 C6 76.3(7) . . . . ?
O4 In2 O2 C6 165.4(7) 5_666 . . . ?
O3 In2 O2 C6 -151(3) 3_664 . . . ?
N1 In2 O2 C6 -112.0(7) 6_656 . . . ?
O6 In2 O5 In1 -88.6(3) . . . . ?
O2 In2 O5 In1 5.6(3) . . . . ?
O4 In2 O5 In1 72.9(11) 5_666 . . . ?
O3 In2 O5 In1 -177.6(3) 3_664 . . . ?
N1 In2 O5 In1 92.3(3) 6_656 . . . ?
O10 In1 O5 In2 -75.8(3) . . . . ?
O5 In1 O5 In2 104.2(3) 4_556 . . . ?
O1W In1 O5 In2 104.2(3) . . . . ?
O1 In1 O5 In2 -163.3(3) 4_556 . . . ?
O1 In1 O5 In2 12.0(3) . . . . ?
O5 In2 O6 In2 -127.93(13) . . . 6_766 ?
O2 In2 O6 In2 136.83(13) . . . 6_766 ?
O4 In2 O6 In2 55.30(13) 5_666 . . 6_766 ?
O3 In2 O6 In2 -40.28(14) 3_664 . . 6_766 ?
N1 In2 O6 In2 45.7(13) 6_656 . . 6_766 ?
O2W O2W O2W' O3W -136(3) 4_556 . . . ?
O12 O2W O2W' O3W -33(3) 1_665 . . . ?
O9 N2 O8 O8 114(3) . . . 4_556 ?
N2 N2 O8 O8 -70(2) 4_556 . . 4_556 ?
O9 N2 O8 N2 -177(3) . . . 4_556 ?
O8 N2 O8 N2 70(2) 4_556 . . 4_556 ?
C5 N1 C1 C2 3.4(10) . . . . ?
In2 N1 C1 C2 -172.7(5) 6_666 . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
N1 C1 C2 C6 174.8(6) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C6 C2 C3 C4 -178.1(6) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C2 C3 C4 C7 175.4(6) . . . . ?
C1 N1 C5 C4 -2.7(10) . . . . ?
In2 N1 C5 C4 173.4(5) 6_666 . . . ?
C3 C4 C5 N1 -0.4(10) . . . . ?
C7 C4 C5 N1 -172.9(6) . . . . ?
In1 O1 C6 O2 32.3(10) . . . . ?
In1 O1 C6 C2 -146.8(5) . . . . ?
In2 O2 C6 O1 7.0(11) . . . . ?
In2 O2 C6 C2 -173.8(5) . . . . ?
C1 C2 C6 O1 28.6(9) . . . . ?
C3 C2 C6 O1 -155.7(6) . . . . ?
C1 C2 C6 O2 -150.7(6) . . . . ?
C3 C2 C6 O2 25.1(9) . . . . ?
In2 O3 C7 O4 49.2(10) 2_655 . . . ?
In2 O3 C7 C4 -129.4(5) 2_655 . . . ?
In2 O4 C7 O3 -17.7(10) 5_566 . . . ?
In2 O4 C7 C4 161.0(4) 5_566 . . . ?
C5 C4 C7 O3 161.5(6) . . . . ?
C3 C4 C7 O3 -10.9(9) . . . . ?
C5 C4 C7 O4 -17.3(9) . . . . ?
C3 C4 C7 O4 170.3(6) . . . . ?
O11 N3 O10 N3 180(3) . . . 4_556 ?
O12 N3 O10 N3 0.000(3) . . . 4_556 ?
N3 N3 O10 In1 180.000(2) 4_556 . . . ?
O11 N3 O10 In1 0(3) . . . . ?
O12 N3 O10 In1 180.000(3) . . . . ?
O5 In1 O10 N3 85.0(19) 4_556 . . . ?
O5 In1 O10 N3 -95.0(19) . . . . ?
O1W In1 O10 N3 -81(100) . . . . ?
O1 In1 O10 N3 -9.5(19) 4_556 . . . ?
O1 In1 O10 N3 170.5(19) . . . . ?
O5 In1 O10 N3 -95.0(19) 4_556 . . 4_556 ?
O5 In1 O10 N3 85.0(19) . . . 4_556 ?
O1W In1 O10 N3 99(100) . . . 4_556 ?
O1 In1 O10 N3 170.5(19) 4_556 . . 4_556 ?
O1 In1 O10 N3 -9.5(19) . . . 4_556 ?
N3 N3 O12 O2W 163.3(16) 4_556 . . 1_445 ?
O10 N3 O12 O2W 163.3(16) . . . 1_445 ?
O11 N3 O12 O2W -16(2) . . . 1_445 ?
N3 N3 O12 O2W -119(5) 4_556 . . 4_446 ?
O10 N3 O12 O2W -119(5) . . . 4_446 ?
O11 N3 O12 O2W 61(5) . . . 4_446 ?
O10 N3 O12 N3 0.000(3) . . . 4_556 ?
O11 N3 O12 N3 -180(3) . . . 4_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.187
#End of Crystallographic Information File