# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Maochun Hong'
_publ_contact_author_email       HMC@FJIRSM.AC.CN

_publ_section_title              
;
Indium(III)-2,5-Pyridine Dicarboxylate Complexes with
Mononuclear, 1D Chain, 2D Layer and 3D Chiral Frameworks
;
loop_
_publ_author_name
'Maochun Hong'
'Qiang Gao'
'Yougui Huang'
'Fei-Long Jiang'
'Wei Wei'
;
Mingyan Wu
;
'da-qiang yuan'

# Attachment '1.CIF'

data_d:\data\6-6-10\a
_database_code_depnum_ccdc_archive 'CCDC 706588'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 Cl3 In N3 O7'
_chemical_formula_sum            'C17 H19 Cl3 In N3 O7'
_chemical_formula_weight         598.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.732(4)
_cell_length_b                   10.328(3)
_cell_length_c                   15.061(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.494(4)
_cell_angle_gamma                90.00
_cell_volume                     2190.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5578
_cell_measurement_theta_min      2.4448
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Corlorless
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.1100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16468
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4947
_reflns_number_gt                4394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0273P)²+1.4619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4947
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.738546(10) 0.404785(14) 0.339111(11) 0.02882(6) Uani 1 1 d . . .
Cl1 Cl 0.70610(5) 0.17556(6) 0.33000(5) 0.04791(16) Uani 1 1 d . . .
Cl2 Cl 0.82026(5) 0.39541(6) 0.23204(5) 0.04581(15) Uani 1 1 d . . .
Cl3 Cl 0.87948(5) 0.41306(7) 0.49690(5) 0.05068(17) Uani 1 1 d . . .
O1 O 0.73112(10) 0.61682(15) 0.33012(11) 0.0323(4) Uani 1 1 d . . .
O2 O 0.64559(12) 0.78940(16) 0.25604(14) 0.0463(5) Uani 1 1 d . . .
O3 O 0.30574(12) 0.3611(2) -0.06443(13) 0.0506(5) Uani 1 1 d . . .
O4 O 0.38338(16) 0.1974(2) 0.03501(17) 0.0679(6) Uani 1 1 d . . .
O5 O 0.65134(13) 0.43595(18) 0.42208(13) 0.0432(4) Uani 1 1 d . . .
O6 O 0.5642(2) 0.5064(3) 0.6134(2) 0.1040(10) Uani 1 1 d . . .
O7 O 0.66491(19) 0.3101(2) 0.57921(16) 0.0701(6) Uani 1 1 d . . .
N1 N 0.59539(12) 0.45509(17) 0.21087(13) 0.0270(4) Uani 1 1 d . . .
N2 N 0.85001(13) 0.7867(2) 0.46592(15) 0.0364(4) Uani 1 1 d . . .
N3 N 1.17571(14) 1.2108(2) 0.81474(15) 0.0397(5) Uani 1 1 d . . .
C1 C 0.65632(15) 0.6723(2) 0.26406(16) 0.0302(5) Uani 1 1 d . . .
C2 C 0.57892(14) 0.5826(2) 0.19549(15) 0.0268(4) Uani 1 1 d . . .
C3 C 0.49508(15) 0.6293(2) 0.12141(17) 0.0332(5) Uani 1 1 d . . .
H3 H 0.4842 0.7179 0.1124 0.040 Uiso 1 1 calc R . .
C4 C 0.42737(15) 0.5417(2) 0.06065(17) 0.0334(5) Uani 1 1 d . . .
H4 H 0.3710 0.5710 0.0092 0.040 Uiso 1 1 calc R . .
C5 C 0.44411(15) 0.4107(2) 0.07695(16) 0.0289(4) Uani 1 1 d . . .
C6 C 0.52929(15) 0.3708(2) 0.15416(16) 0.0295(5) Uani 1 1 d . . .
H6 H 0.5406 0.2828 0.1667 0.035 Uiso 1 1 calc R . .
C7 C 0.37395(16) 0.3109(2) 0.01300(17) 0.0360(5) Uani 1 1 d . . .
C8 C 0.82470(16) 0.9096(2) 0.46413(18) 0.0369(5) Uani 1 1 d . . .
H8 H 0.7658 0.9375 0.4163 0.044 Uiso 1 1 calc R . .
C9 C 0.88514(15) 0.9959(2) 0.53274(17) 0.0342(5) Uani 1 1 d . . .
H9 H 0.8668 1.0817 0.5317 0.041 Uiso 1 1 calc R . .
C10 C 0.97373(14) 0.9548(2) 0.60373(16) 0.0287(4) Uani 1 1 d . . .
C11 C 0.99759(17) 0.8258(2) 0.60123(19) 0.0400(6) Uani 1 1 d . . .
H11 H 1.0567 0.7953 0.6466 0.048 Uiso 1 1 calc R . .
C12 C 0.93401(18) 0.7432(2) 0.5319(2) 0.0440(6) Uani 1 1 d . . .
H12 H 0.9498 0.6566 0.5312 0.053 Uiso 1 1 calc R . .
C13 C 1.04211(15) 1.0439(2) 0.67901(16) 0.0296(4) Uani 1 1 d . . .
C14 C 1.03096(16) 1.1769(2) 0.66965(17) 0.0367(5) Uani 1 1 d . . .
H14 H 0.9778 1.2125 0.6174 0.044 Uiso 1 1 calc R . .
C15 C 1.09935(17) 1.2568(2) 0.73847(19) 0.0411(6) Uani 1 1 d . . .
H15 H 1.0914 1.3460 0.7309 0.049 Uiso 1 1 calc R . .
C16 C 1.1853(2) 1.0846(3) 0.8254(2) 0.0567(8) Uani 1 1 d . . .
H16 H 1.2380 1.0522 0.8799 0.068 Uiso 1 1 calc R . .
C17 C 1.12118(18) 0.9975(3) 0.7600(2) 0.0527(7) Uani 1 1 d . . .
H17 H 1.1311 0.9089 0.7703 0.063 Uiso 1 1 calc R . .
H5B H 0.6665 0.3936 0.4777 0.063 Uiso 1 1 d R . .
H2 H 0.8119 0.7284 0.4219 0.063 Uiso 1 1 d R . .
H6A H 0.5028 0.5064 0.5730 0.063 Uiso 1 1 d R . .
H3A H 0.2652 0.3104 -0.0982 0.063 Uiso 1 1 d R . .
H5A H 0.6434 0.5194 0.4309 0.063 Uiso 1 1 d R . .
H6B H 0.5775 0.5730 0.6499 0.063 Uiso 1 1 d R . .
H7A H 0.6384 0.3643 0.6001 0.063 Uiso 1 1 d R . .
H7B H 0.7125 0.2688 0.6240 0.063 Uiso 1 1 d 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 O1 2.1940(16) . ?
In1 O5 2.2532(18) . ?
In1 N1 2.2785(17) . ?
In1 Cl1 2.4129(8) . ?
In1 Cl3 2.4228(8) . ?
In1 Cl2 2.4723(8) . ?
O1 C1 1.288(3) . ?
O2 C1 1.220(3) . ?
O3 C7 1.290(3) . ?
O3 H3A 0.8064 . ?
O4 C7 1.209(3) . ?
O5 H5B 0.8789 . ?
O5 H5A 0.8900 . ?
O6 H6A 0.8824 . ?
O6 H6B 0.8466 . ?
O7 H7A 0.8386 . ?
O7 H7B 0.8642 . ?
N1 C6 1.333(3) . ?
N1 C2 1.342(3) . ?
N2 C8 1.327(3) . ?
N2 C12 1.328(3) . ?
N2 H2 0.8976 . ?
N3 C16 1.314(4) . ?
N3 C15 1.326(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 C7 1.503(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.375(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C13 1.484(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.382(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 H17 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
O1 In1 O5 82.12(6) . . ?
O1 In1 N1 73.43(6) . . ?
O5 In1 N1 79.71(7) . . ?
O1 In1 Cl1 166.35(4) . . ?
O5 In1 Cl1 90.34(5) . . ?
N1 In1 Cl1 94.10(5) . . ?
O1 In1 Cl3 91.46(4) . . ?
O5 In1 Cl3 88.17(6) . . ?
N1 In1 Cl3 161.70(5) . . ?
Cl1 In1 Cl3 99.69(2) . . ?
O1 In1 Cl2 91.59(5) . . ?
O5 In1 Cl2 171.80(5) . . ?
N1 In1 Cl2 93.49(5) . . ?
Cl1 In1 Cl2 94.75(2) . . ?
Cl3 In1 Cl2 97.27(4) . . ?
C1 O1 In1 119.80(13) . . ?
C7 O3 H3A 114.5 . . ?
In1 O5 H5B 119.0 . . ?
In1 O5 H5A 112.5 . . ?
H5B O5 H5A 109.6 . . ?
H6A O6 H6B 109.0 . . ?
H7A O7 H7B 116.0 . . ?
C6 N1 C2 119.65(18) . . ?
C6 N1 In1 126.02(15) . . ?
C2 N1 In1 114.32(13) . . ?
C8 N2 C12 121.8(2) . . ?
C8 N2 H2 122.1 . . ?
C12 N2 H2 116.1 . . ?
C16 N3 C15 118.2(2) . . ?
O2 C1 O1 123.8(2) . . ?
O2 C1 C2 120.42(19) . . ?
O1 C1 C2 115.77(19) . . ?
N1 C2 C3 121.59(19) . . ?
N1 C2 C1 116.67(18) . . ?
C3 C2 C1 121.74(19) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 118.43(19) . . ?
C4 C5 C7 122.1(2) . . ?
C6 C5 C7 119.5(2) . . ?
N1 C6 C5 121.9(2) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O4 C7 O3 126.1(2) . . ?
O4 C7 C5 121.6(2) . . ?
O3 C7 C5 112.4(2) . . ?
N2 C8 C9 120.3(2) . . ?
N2 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 117.5(2) . . ?
C11 C10 C13 120.23(19) . . ?
C9 C10 C13 122.2(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C11 120.2(2) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C17 C13 C14 117.2(2) . . ?
C17 C13 C10 121.3(2) . . ?
C14 C13 C10 121.49(19) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.4(2) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N3 C16 C17 123.4(2) . . ?
N3 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C13 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C13 C17 H17 120.4 . . ?

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
O3 H3A N3 0.81 1.76 2.566(3) 172.7 1_444
O5 H5A O4 0.89 2.00 2.885(3) 170.9 2_655
O6 H6B O2 0.85 2.05 2.872(3) 164.3 4_576
O7 H7B Cl2 0.86 2.44 3.280(2) 165.3 4_566
O5 H5B O7 0.88 1.76 2.624(3) 165.2 .
N2 H2 O1 0.90 1.81 2.710(2) 177.3 .
O7 H7A O6 0.84 1.94 2.759(4) 165.0 .

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.061

# Attachment '2.CIF'

data_d:\d\a
_database_code_depnum_ccdc_archive 'CCDC 706589'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H77 In2 N15 O36'
_chemical_formula_sum            'C89 H77 In2 N15 O36'
_chemical_formula_weight         2162.30

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.790(7)
_cell_length_b                   18.403(8)
_cell_length_c                   18.777(7)
_cell_angle_alpha                113.459(3)
_cell_angle_beta                 104.030(5)
_cell_angle_gamma                97.84
_cell_volume                     4687(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6944
_cell_measurement_theta_min      2.0977
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2204
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37049
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.45
_reflns_number_total             21070
_reflns_number_gt                12516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1168P)²+4.0686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         21070
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2668
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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 0.79151(3) 0.53273(3) 0.29557(3) 0.04701(17) Uani 1 1 d . . .
In2 In 0.66856(4) 0.06123(4) 0.26773(3) 0.0723(2) Uani 1 1 d . . .
O1 O 1.0158(6) 0.2096(5) 0.2685(6) 0.119(3) Uani 1 1 d . . .
O2 O 1.1208(5) 0.2477(5) 0.3904(6) 0.121(3) Uani 1 1 d . . .
O3 O 0.6886(4) 0.0547(5) 0.3848(3) 0.097(2) Uani 1 1 d . F .
O4 O 0.7835(5) 0.0740(4) 0.5035(3) 0.094(2) Uani 1 1 d . . .
O5 O 0.7351(4) 0.0364(4) 0.1713(3) 0.0739(15) Uani 1 1 d . F .
O6 O 0.8021(5) -0.0474(4) 0.0961(4) 0.098(2) Uani 1 1 d . F .
O7 O 0.5610(5) -0.3476(4) 0.1598(4) 0.097(2) Uani 1 1 d . . .
O8 O 0.5557(5) -0.2508(4) 0.2751(4) 0.101(2) Uani 1 1 d . . .
O9 O 0.5302(4) 0.0143(5) 0.2603(4) 0.095(2) Uani 1 1 d . F .
O10 O 0.3835(4) -0.0175(4) 0.1946(4) 0.0874(18) Uani 1 1 d . F .
O11 O 0.4976(5) 0.1472(5) -0.0566(4) 0.101(2) Uani 1 1 d . . .
O12 O 0.6347(5) 0.1985(5) 0.0348(4) 0.100(2) Uani 1 1 d . . .
O13 O 0.7753(3) 0.5702(3) 0.1922(3) 0.0555(11) Uani 1 1 d . . .
O14 O 0.7001(4) 0.5419(4) 0.0633(3) 0.0786(16) Uani 1 1 d . . .
O15 O 0.4645(5) 0.2908(4) 0.2063(5) 0.101(2) Uani 1 1 d . . .
O16 O 0.3711(4) 0.2581(4) 0.0844(5) 0.108(2) Uani 1 1 d . . .
O17 O 0.6951(3) 0.5456(3) 0.3703(3) 0.0589(12) Uani 1 1 d . . .
O18 O 0.6341(4) 0.6262(4) 0.4558(3) 0.0818(17) Uani 1 1 d . . .
O19 O 0.8378(6) 0.9329(5) 0.3645(6) 0.133(3) Uani 1 1 d . . .
O20 O 0.9306(5) 0.8565(4) 0.3376(4) 0.096(2) Uani 1 1 d . . .
O21 O 0.9351(3) 0.6084(3) 0.3211(2) 0.0498(10) Uani 1 1 d . . .
O22 O 1.0727(3) 0.6793(3) 0.4099(3) 0.0644(13) Uani 1 1 d . . .
O23 O 0.8156(4) 0.4733(4) 0.5761(3) 0.0749(15) Uani 1 1 d . . .
O24 O 0.9485(4) 0.5378(4) 0.6750(3) 0.0775(16) Uani 1 1 d . . .
O25 O 0.7662(3) 0.4104(3) 0.3017(3) 0.0583(12) Uani 1 1 d . . .
O26 O 0.7790(4) 0.2815(3) 0.2562(3) 0.0737(15) Uani 1 1 d . . .
O27 O 0.9648(4) 0.4854(4) 0.0479(3) 0.0803(16) Uani 1 1 d . . .
O28 O 1.0362(6) 0.3873(5) 0.0373(5) 0.117(3) Uani 1 1 d . . .
O30 O 0.8258(5) 0.6377(4) 0.0342(4) 0.100(2) Uiso 1 1 d . . .
O31B O 0.5463(17) 0.5003(17) 0.4708(16) 0.192(9) Uiso 0.50 1 d P A 2
O31A O 0.5801(16) 0.4407(15) 0.4279(14) 0.173(8) Uiso 0.50 1 d P B 1
O32A O 0.5076(18) 0.3473(18) 0.4893(16) 0.201(10) Uiso 0.50 1 d P C 1
O32B O 0.4805(19) 0.2701(18) 0.4880(16) 0.205(10) Uiso 0.50 1 d P D 2
O33 O 0.3781(6) -0.0510(6) 0.3310(6) 0.140(3) Uiso 1 1 d . . .
O34 O 0.3431(7) 0.0242(6) 0.4736(6) 0.149(3) Uiso 1 1 d . . .
O36 O 0.4861(11) 0.1286(10) 0.6029(9) 0.140(5) Uiso 0.60 1 d P . .
O35A O 1.0872(9) 0.9180(9) -0.1051(8) 0.110(5) Uiso 0.557(15) 1 d P E 1
O29 O 0.6808(8) 0.1964(6) 0.3292(5) 0.196(6) Uani 1 1 d . F 1
N1 N 0.8520(4) 0.4399(3) 0.2060(3) 0.0517(13) Uani 1 1 d . . .
N2 N 0.6505(4) 0.4599(4) 0.1934(3) 0.0545(13) Uani 1 1 d . . .
N3 N 0.8885(3) 0.5615(3) 0.4256(3) 0.0466(12) Uani 1 1 d . . .
N4 N 0.7812(4) 0.6686(4) 0.3538(3) 0.0536(13) Uani 1 1 d . . .
N5 N 0.5702(4) 0.0783(4) 0.1648(3) 0.0590(14) Uani 1 1 d . F .
N6 N 0.6704(4) -0.0732(4) 0.2159(4) 0.0678(17) Uani 1 1 d . F .
N7 N 0.8207(4) 0.1134(4) 0.3432(4) 0.0622(15) Uani 1 1 d . F .
N8 N 0.6643(5) 0.2643(5) 0.9376(5) 0.0783(19) Uani 1 1 d . . .
H8A H 0.6534 0.2454 0.9705 0.094 Uiso 1 1 calc R . .
N9 N 0.7780(5) 0.4107(4) 0.6710(4) 0.0750(18) Uani 1 1 d . . .
H9B H 0.7914 0.4293 0.6386 0.090 Uiso 1 1 calc R . .
N10 N 0.1940(12) 0.3186(9) 0.3111(13) 0.166(8) Uani 1 1 d . . .
H10A H 0.1616 0.2923 0.3284 0.199 Uiso 1 1 calc R . .
N11 N 0.4558(4) 0.5550(4) 0.1870(4) 0.0718(17) Uani 1 1 d . . .
H11B H 0.4883 0.5855 0.1735 0.086 Uiso 1 1 calc R . .
N12 N 1.0885(5) 0.7342(4) 0.3045(4) 0.0704(17) Uani 1 1 d . . .
H12A H 1.0868 0.7164 0.3402 0.084 Uiso 1 1 calc R . .
N13 N 1.0940(7) 0.8845(5) 0.0201(5) 0.102(3) Uani 1 1 d . . .
H13B H 1.0944 0.9035 -0.0149 0.122 Uiso 1 1 calc R . .
N14 N 1.0279(5) 0.9653(4) 0.3140(5) 0.081(2) Uani 1 1 d . . .
H14A H 0.9916 0.9358 0.3256 0.098 Uiso 1 1 calc R . .
N15 N 1.3385(8) 1.1933(5) 0.2219(8) 0.113(3) Uani 1 1 d . . .
H15B H 1.3783 1.2228 0.2135 0.136 Uiso 1 1 calc R . .
C1 C 1.0404(8) 0.2129(6) 0.3352(10) 0.098(4) Uani 1 1 d . . .
C2 C 0.9756(6) 0.1750(5) 0.3693(6) 0.074(2) Uani 1 1 d . F .
C3 C 0.9994(6) 0.1685(5) 0.4402(6) 0.083(2) Uani 1 1 d . . .
H3 H 1.0599 0.1860 0.4727 0.099 Uiso 1 1 calc R . .
C4 C 0.9334(6) 0.1357(5) 0.4651(5) 0.078(2) Uani 1 1 d . F .
H4 H 0.9490 0.1316 0.5141 0.094 Uiso 1 1 calc R . .
C5 C 0.8442(5) 0.1095(4) 0.4145(4) 0.0602(17) Uani 1 1 d . . .
C6 C 0.7679(6) 0.0767(5) 0.4365(4) 0.070(2) Uani 1 1 d . F .
C7 C 0.8856(6) 0.1457(5) 0.3213(5) 0.070(2) Uani 1 1 d . . .
H7 H 0.8691 0.1485 0.2716 0.084 Uiso 1 1 calc R F .
C8 C 0.7552(6) -0.0308(7) 0.1421(5) 0.076(2) Uani 1 1 d . . .
C9 C 0.7178(5) -0.0982(6) 0.1617(5) 0.073(2) Uani 1 1 d . F .
C10 C 0.7272(6) -0.1741(7) 0.1279(5) 0.084(3) Uani 1 1 d . . .
H10 H 0.7625 -0.1872 0.0938 0.101 Uiso 1 1 calc R F .
C11 C 0.6823(6) -0.2344(7) 0.1447(5) 0.085(3) Uani 1 1 d . F .
H11 H 0.6852 -0.2886 0.1203 0.102 Uiso 1 1 calc R . .
C12 C 0.6331(5) -0.2097(6) 0.1995(5) 0.072(2) Uani 1 1 d . . .
C13 C 0.5812(6) -0.2731(7) 0.2155(5) 0.082(3) Uani 1 1 d . F .
C14 C 0.6296(5) -0.1283(6) 0.2340(5) 0.072(2) Uani 1 1 d . F .
H14 H 0.5979 -0.1120 0.2709 0.086 Uiso 1 1 calc R . .
C15 C 0.4630(5) 0.0111(6) 0.2056(5) 0.071(2) Uani 1 1 d . . .
C16 C 0.4825(4) 0.0476(4) 0.1502(4) 0.0547(16) Uani 1 1 d . F .
C17 C 0.4157(5) 0.0492(5) 0.0883(5) 0.070(2) Uani 1 1 d . . .
H17 H 0.3553 0.0258 0.0783 0.084 Uiso 1 1 calc R F .
C18 C 0.4375(5) 0.0845(5) 0.0422(5) 0.068(2) Uani 1 1 d . F .
H18 H 0.3929 0.0856 0.0003 0.082 Uiso 1 1 calc R . .
C19 C 0.5272(5) 0.1187(4) 0.0586(4) 0.0591(17) Uani 1 1 d . . .
C20 C 0.5519(6) 0.1568(5) 0.0057(5) 0.076(2) Uani 1 1 d . F .
C21 C 0.5925(5) 0.1146(5) 0.1208(4) 0.0633(18) Uani 1 1 d . F .
H21 H 0.6532 0.1377 0.1317 0.076 Uiso 1 1 calc R . .
C22 C 0.6826(5) 0.6151(5) 0.4117(4) 0.0578(17) Uani 1 1 d . . .
C23 C 0.7276(4) 0.6853(5) 0.4010(4) 0.0551(16) Uani 1 1 d . . .
C24 C 0.7152(6) 0.7647(5) 0.4372(5) 0.075(2) Uani 1 1 d . . .
H24 H 0.6787 0.7759 0.4702 0.090 Uiso 1 1 calc R . .
C25 C 0.7580(5) 0.8250(5) 0.4229(5) 0.073(2) Uani 1 1 d . . .
H25 H 0.7500 0.8776 0.4455 0.087 Uiso 1 1 calc R . .
C26 C 0.8126(5) 0.8073(4) 0.3752(4) 0.0585(17) Uani 1 1 d . . .
C27 C 0.8621(6) 0.8716(5) 0.3598(5) 0.074(2) Uani 1 1 d . . .
C28 C 0.8222(5) 0.7282(4) 0.3413(4) 0.0549(16) Uani 1 1 d . . .
H28 H 0.8588 0.7164 0.3084 0.066 Uiso 1 1 calc R . .
C29 C 0.7101(5) 0.5327(5) 0.1263(4) 0.0557(16) Uani 1 1 d . . .
C30 C 0.6369(5) 0.4694(5) 0.1249(4) 0.0551(16) Uani 1 1 d . . .
C31 C 0.5601(5) 0.4208(6) 0.0568(5) 0.075(2) Uani 1 1 d . . .
H31 H 0.5519 0.4272 0.0091 0.090 Uiso 1 1 calc R . .
C32 C 0.4972(6) 0.3644(6) 0.0594(5) 0.078(2) Uani 1 1 d . . .
H32 H 0.4461 0.3323 0.0139 0.094 Uiso 1 1 calc R . .
C33 C 0.5109(5) 0.3555(5) 0.1319(5) 0.0664(19) Uani 1 1 d . . .
C34 C 0.4420(6) 0.2959(6) 0.1395(7) 0.083(3) Uani 1 1 d . . .
C35 C 0.5892(5) 0.4046(5) 0.1972(5) 0.0621(18) Uani 1 1 d . . .
H35 H 0.5996 0.3988 0.2454 0.075 Uiso 1 1 calc R . .
C36 C 0.7900(5) 0.3509(5) 0.2578(4) 0.0590(17) Uani 1 1 d . . .
C37 C 0.8773(6) 0.3092(5) 0.1577(5) 0.071(2) Uani 1 1 d . . .
H37 H 0.8680 0.2575 0.1559 0.086 Uiso 1 1 calc R . .
C38 C 0.8428(5) 0.3656(4) 0.2039(4) 0.0542(16) Uani 1 1 d . . .
C39 C 0.9261(6) 0.3273(5) 0.1129(5) 0.079(2) Uani 1 1 d . . .
H39 H 0.9532 0.2893 0.0834 0.095 Uiso 1 1 calc R . .
C40 C 0.9344(5) 0.4030(5) 0.1123(4) 0.0623(18) Uani 1 1 d . . .
C41 C 0.9823(6) 0.4251(5) 0.0608(5) 0.073(2) Uani 1 1 d . . .
C42 C 0.8954(4) 0.4578(4) 0.1612(4) 0.0524(15) Uani 1 1 d . . .
H42 H 0.9004 0.5091 0.1621 0.063 Uiso 1 1 calc R . .
C43 C 0.9956(4) 0.6343(4) 0.3885(4) 0.0472(14) Uani 1 1 d . . .
C44 C 0.9731(4) 0.6085(4) 0.4502(4) 0.0496(14) Uani 1 1 d . . .
C45 C 1.0354(5) 0.6327(4) 0.5272(4) 0.0555(16) Uani 1 1 d . . .
H45 H 1.0931 0.6659 0.5430 0.067 Uiso 1 1 calc R . .
C46 C 1.0086(5) 0.6056(4) 0.5796(4) 0.0558(16) Uani 1 1 d . . .
H46 H 1.0480 0.6217 0.6320 0.067 Uiso 1 1 calc R . .
C47 C 0.9233(5) 0.5548(4) 0.5535(4) 0.0521(15) Uani 1 1 d . . .
C48 C 0.8965(5) 0.5217(4) 0.6077(4) 0.0562(16) Uani 1 1 d . . .
C49 C 0.8644(5) 0.5348(4) 0.4757(4) 0.0520(15) Uani 1 1 d . . .
H49 H 0.8063 0.5016 0.4585 0.062 Uiso 1 1 calc R . .
C50 C 0.4787(6) 0.5654(6) 0.2645(6) 0.081(2) Uani 1 1 d . . .
H50 H 0.5299 0.6067 0.3031 0.098 Uiso 1 1 calc R . .
C51 C 0.4315(6) 0.5194(6) 0.2898(5) 0.083(2) Uani 1 1 d . . .
H51 H 0.4508 0.5277 0.3440 0.100 Uiso 1 1 calc R . .
C52 C 0.3523(6) 0.4586(5) 0.2325(5) 0.070(2) Uani 1 1 d . . .
C53 C 0.3286(5) 0.4481(5) 0.1523(5) 0.072(2) Uani 1 1 d . . .
H53 H 0.2768 0.4084 0.1127 0.086 Uiso 1 1 calc R . .
C54 C 0.3824(5) 0.4969(5) 0.1309(5) 0.070(2) Uani 1 1 d . . .
H54 H 0.3669 0.4889 0.0768 0.084 Uiso 1 1 calc R . .
C55 C 0.2956(7) 0.4068(6) 0.2570(6) 0.079(2) Uani 1 1 d . . .
C56 C 0.3308(9) 0.4021(7) 0.3314(7) 0.106(3) Uani 1 1 d . . .
H56 H 0.3899 0.4297 0.3661 0.128 Uiso 1 1 calc R . .
C57 C 0.2721(17) 0.3540(11) 0.3496(11) 0.177(10) Uani 1 1 d . . .
H57 H 0.2961 0.3485 0.3970 0.212 Uiso 1 1 calc R . .
C58 C 0.1599(9) 0.3219(8) 0.2410(11) 0.130(5) Uani 1 1 d . . .
H58 H 0.1003 0.2926 0.2094 0.156 Uiso 1 1 calc R . .
C59 C 0.2080(7) 0.3665(7) 0.2115(8) 0.105(3) Uani 1 1 d . . .
H59 H 0.1810 0.3684 0.1627 0.126 Uiso 1 1 calc R . .
C60 C 1.0190(6) 0.7036(5) 0.2359(6) 0.078(2) Uani 1 1 d . . .
H60 H 0.9690 0.6642 0.2272 0.094 Uiso 1 1 calc R . .
C61 C 1.0208(6) 0.7304(5) 0.1774(5) 0.076(2) Uani 1 1 d . . .
H61 H 0.9725 0.7081 0.1286 0.091 Uiso 1 1 calc R . .
C62 C 1.0949(5) 0.7908(4) 0.1910(4) 0.0552(16) Uani 1 1 d . . .
C63 C 1.1661(5) 0.8192(5) 0.2631(4) 0.0643(19) Uani 1 1 d . . .
H63 H 1.2179 0.8575 0.2732 0.077 Uiso 1 1 calc R . .
C64 C 1.1607(6) 0.7912(5) 0.3200(5) 0.072(2) Uani 1 1 d . . .
H64 H 1.2077 0.8123 0.3694 0.086 Uiso 1 1 calc R . .
C65 C 1.0951(5) 0.8235(4) 0.1305(4) 0.0613(18) Uani 1 1 d . . .
C66 C 1.0151(6) 0.8216(5) 0.0795(5) 0.074(2) Uani 1 1 d . . .
H66 H 0.9602 0.8000 0.0828 0.088 Uiso 1 1 calc R . .
C67 C 1.0172(7) 0.8517(6) 0.0242(5) 0.085(3) Uani 1 1 d . . .
H67 H 0.9630 0.8490 -0.0113 0.101 Uiso 1 1 calc R . .
C68 C 1.1706(8) 0.8877(7) 0.0703(7) 0.103(3) Uani 1 1 d . . .
H68 H 1.2248 0.9120 0.0679 0.123 Uiso 1 1 calc R . .
C69 C 1.1736(6) 0.8579(6) 0.1238(6) 0.082(2) Uani 1 1 d . . .
H69 H 1.2291 0.8602 0.1572 0.098 Uiso 1 1 calc R . .
C70 C 1.0000(6) 0.9793(5) 0.2499(6) 0.078(2) Uani 1 1 d . . .
H70 H 0.9391 0.9578 0.2182 0.094 Uiso 1 1 calc R . .
C71 C 1.0549(6) 1.0233(5) 0.2273(5) 0.073(2) Uani 1 1 d . . .
H71 H 1.0320 1.0310 0.1810 0.088 Uiso 1 1 calc R . .
C72 C 1.1462(6) 1.0569(5) 0.2749(5) 0.072(2) Uani 1 1 d . . .
C73 C 1.1740(7) 1.0430(6) 0.3415(6) 0.087(3) Uani 1 1 d . . .
H73 H 1.2342 1.0639 0.3749 0.105 Uiso 1 1 calc R . .
C74 C 1.1133(8) 0.9980(6) 0.3596(6) 0.093(3) Uani 1 1 d . . .
H74 H 1.1336 0.9904 0.4064 0.112 Uiso 1 1 calc R . .
C75 C 1.2117(7) 1.1043(5) 0.2524(6) 0.082(2) Uani 1 1 d . . .
C76 C 1.1889(8) 1.1082(7) 0.1804(8) 0.107(3) Uani 1 1 d . . .
H76 H 1.1314 1.0814 0.1422 0.128 Uiso 1 1 calc R . .
C77 C 1.2582(9) 1.1567(7) 0.1636(8) 0.107(3) Uani 1 1 d . . .
H77 H 1.2459 1.1612 0.1147 0.129 Uiso 1 1 calc R . .
C78 C 1.3615(10) 1.1882(9) 0.2907(9) 0.132(5) Uani 1 1 d . . .
H78 H 1.4196 1.2137 0.3282 0.158 Uiso 1 1 calc R . .
C79 C 1.2993(8) 1.1453(7) 0.3057(9) 0.125(4) Uani 1 1 d . . .
H79 H 1.3156 1.1426 0.3555 0.150 Uiso 1 1 calc R . .
C80 C 0.7020(6) 0.3534(6) 0.6458(6) 0.088(3) Uani 1 1 d . . .
H80 H 0.6641 0.3322 0.5918 0.106 Uiso 1 1 calc R . .
C81 C 0.6774(6) 0.3244(6) 0.6966(5) 0.076(2) Uani 1 1 d . . .
H81 H 0.6229 0.2850 0.6770 0.091 Uiso 1 1 calc R . .
C82 C 0.7326(5) 0.3528(4) 0.7764(4) 0.0556(16) Uani 1 1 d . . .
C83 C 0.8136(5) 0.4121(5) 0.8017(5) 0.0641(18) Uani 1 1 d . . .
H83 H 0.8539 0.4332 0.8547 0.077 Uiso 1 1 calc R . .
C84 C 0.8323(5) 0.4384(5) 0.7467(5) 0.0660(19) Uani 1 1 d . . .
H84 H 0.8861 0.4779 0.7640 0.079 Uiso 1 1 calc R . .
C85 C 0.7435(6) 0.3686(5) 0.9172(5) 0.073(2) Uani 1 1 d . . .
H85 H 0.7832 0.4204 0.9406 0.087 Uiso 1 1 calc R . .
C86 C 0.7188(6) 0.3364(6) 0.9663(5) 0.078(2) Uani 1 1 d . . .
H86 H 0.7423 0.3680 1.0230 0.094 Uiso 1 1 calc R . .
C87 C 0.6262(6) 0.2208(6) 0.8582(6) 0.085(3) Uani 1 1 d . . .
H87 H 0.5834 0.1712 0.8378 0.102 Uiso 1 1 calc R . .
C88 C 0.6485(6) 0.2474(6) 0.8032(6) 0.081(2) Uani 1 1 d . . .
H88 H 0.6227 0.2143 0.7470 0.097 Uiso 1 1 calc R . .
C89 C 0.7087(5) 0.3228(4) 0.8323(4) 0.0575(16) Uani 1 1 d . . .
O35B O 1.0714(10) 1.0132(10) -0.0328(9) 0.096(6) Uiso 0.443(15) 1 d P E 2
O37 O 0.8163(13) 0.7500(12) -0.0227(12) 0.114(6) Uiso 0.40 1 d P . .


_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 O13 2.276(4) . ?
In1 O17 2.283(4) . ?
In1 O25 2.286(5) . ?
In1 O21 2.322(4) . ?
In1 N4 2.343(6) . ?
In1 N2 2.346(5) . ?
In1 N3 2.351(5) . ?
In1 N1 2.366(5) . ?
In2 O9 2.186(5) . ?
In2 O3 2.197(5) . ?
In2 O5 2.232(5) . ?
In2 O29 2.243(9) . ?
In2 N6 2.277(8) . ?
In2 N7 2.311(6) . ?
In2 N5 2.325(6) . ?
O1 C1 1.193(14) . ?
O2 C1 1.307(14) . ?
O3 C6 1.278(9) . ?
O4 C6 1.245(9) . ?
O5 C8 1.257(11) . ?
O6 C8 1.244(10) . ?
O7 C13 1.285(11) . ?
O8 C13 1.215(10) . ?
O9 C15 1.262(9) . ?
O10 C15 1.227(9) . ?
O11 C20 1.201(10) . ?
O12 C20 1.282(10) . ?
O13 C29 1.256(8) . ?
O14 C29 1.235(8) . ?
O15 C34 1.263(12) . ?
O16 C34 1.208(11) . ?
O17 C22 1.278(9) . ?
O18 C22 1.236(8) . ?
O19 C27 1.217(10) . ?
O20 C27 1.278(10) . ?
O21 C43 1.246(7) . ?
O22 C43 1.246(7) . ?
O23 C48 1.296(9) . ?
O24 C48 1.222(8) . ?
O25 C36 1.250(9) . ?
O26 C36 1.252(8) . ?
O27 C41 1.278(10) . ?
O28 C41 1.226(10) . ?
N1 C42 1.313(8) . ?
N1 C38 1.339(8) . ?
N2 C30 1.337(8) . ?
N2 C35 1.342(8) . ?
N3 C49 1.327(7) . ?
N3 C44 1.347(8) . ?
N4 C28 1.327(8) . ?
N4 C23 1.347(8) . ?
N5 C21 1.331(8) . ?
N5 C16 1.337(8) . ?
N6 C14 1.328(10) . ?
N6 C9 1.377(10) . ?
N7 C5 1.335(9) . ?
N7 C7 1.343(9) . ?
N8 C86 1.298(11) . ?
N8 C87 1.307(11) . ?
N8 H8A 0.8600 . ?
N9 C84 1.315(10) . ?
N9 C80 1.327(11) . ?
N9 H9B 0.8600 . ?
N10 C57 1.20(3) . ?
N10 C58 1.32(2) . ?
N10 H10A 0.8600 . ?
N11 C54 1.330(10) . ?
N11 C50 1.338(10) . ?
N11 H11B 0.8600 . ?
N12 C60 1.323(10) . ?
N12 C64 1.325(10) . ?
N12 H12A 0.8600 . ?
N13 C67 1.314(12) . ?
N13 C68 1.319(13) . ?
N13 H13B 0.8600 . ?
N14 C74 1.312(12) . ?
N14 C70 1.315(11) . ?
N14 H14A 0.8600 . ?
N15 C78 1.299(15) . ?
N15 C77 1.329(15) . ?
N15 H15B 0.8600 . ?
C1 C2 1.555(13) . ?
C2 C3 1.351(12) . ?
C2 C7 1.381(11) . ?
C3 C4 1.399(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.515(12) . ?
C9 C10 1.331(13) . ?
C10 C11 1.418(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(12) . ?
C11 H11 0.9300 . ?
C12 C14 1.390(13) . ?
C12 C13 1.505(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.511(10) . ?
C16 C17 1.382(10) . ?
C17 C18 1.350(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(10) . ?
C18 H18 0.9300 . ?
C19 C21 1.394(10) . ?
C19 C20 1.516(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.498(10) . ?
C23 C24 1.408(11) . ?
C24 C25 1.373(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(10) . ?
C25 H25 0.9300 . ?
C26 C28 1.384(10) . ?
C26 C27 1.492(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.514(10) . ?
C30 C31 1.395(10) . ?
C31 C32 1.360(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(11) . ?
C32 H32 0.9300 . ?
C33 C35 1.389(10) . ?
C33 C34 1.511(11) . ?
C35 H35 0.9300 . ?
C36 C38 1.534(10) . ?
C37 C38 1.339(10) . ?
C37 C39 1.370(11) . ?
C37 H37 0.9300 . ?
C39 C40 1.387(11) . ?
C39 H39 0.9300 . ?
C40 C42 1.394(9) . ?
C40 C41 1.503(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.512(8) . ?
C44 C45 1.390(9) . ?
C45 C46 1.390(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(9) . ?
C46 H46 0.9300 . ?
C47 C49 1.398(9) . ?
C47 C48 1.489(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.349(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.407(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(11) . ?
C52 C55 1.497(11) . ?
C53 C54 1.391(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C59 1.356(14) . ?
C55 C56 1.413(13) . ?
C56 C57 1.391(18) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.397(15) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.375(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(10) . ?
C62 C65 1.483(10) . ?
C63 C64 1.372(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C69 1.370(11) . ?
C65 C66 1.373(11) . ?
C66 C67 1.362(12) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.317(12) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.360(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.398(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.356(12) . ?
C72 C75 1.506(11) . ?
C73 C74 1.374(13) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.346(14) . ?
C75 C79 1.388(15) . ?
C76 C77 1.490(14) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79 1.329(15) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.369(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.377(10) . ?
C81 H81 0.9300 . ?
C82 C83 1.401(10) . ?
C82 C89 1.466(9) . ?
C83 C84 1.378(10) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.378(10) . ?
C85 C89 1.389(10) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.400(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.383(11) . ?
C88 H88 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
O13 In1 O17 123.28(17) . . ?
O13 In1 O25 134.80(17) . . ?
O17 In1 O25 76.60(18) . . ?
O13 In1 O21 75.44(16) . . ?
O17 In1 O21 133.56(16) . . ?
O25 In1 O21 122.71(17) . . ?
O13 In1 N4 75.11(17) . . ?
O17 In1 N4 69.73(18) . . ?
O25 In1 N4 144.79(17) . . ?
O21 In1 N4 76.92(18) . . ?
O13 In1 N2 69.69(18) . . ?
O17 In1 N2 77.54(18) . . ?
O25 In1 N2 77.60(19) . . ?
O21 In1 N2 143.27(16) . . ?
N4 In1 N2 104.2(2) . . ?
O13 In1 N3 143.15(17) . . ?
O17 In1 N3 77.79(17) . . ?
O25 In1 N3 75.63(17) . . ?
O21 In1 N3 69.09(16) . . ?
N4 In1 N3 87.27(18) . . ?
N2 In1 N3 147.00(18) . . ?
O13 In1 N1 77.35(18) . . ?
O17 In1 N1 145.22(19) . . ?
O25 In1 N1 69.97(18) . . ?
O21 In1 N1 75.24(17) . . ?
N4 In1 N1 144.79(18) . . ?
N2 In1 N1 86.09(19) . . ?
N3 In1 N1 102.32(18) . . ?
O9 In2 O3 77.6(2) . . ?
O9 In2 O5 131.4(2) . . ?
O3 In2 O5 138.3(2) . . ?
O9 In2 O29 99.6(4) . . ?
O3 In2 O29 91.4(4) . . ?
O5 In2 O29 108.3(4) . . ?
O9 In2 N6 84.3(3) . . ?
O3 In2 N6 84.8(3) . . ?
O5 In2 N6 71.9(2) . . ?
O29 In2 N6 173.8(3) . . ?
O9 In2 N7 149.1(2) . . ?
O3 In2 N7 71.7(2) . . ?
O5 In2 N7 76.8(2) . . ?
O29 In2 N7 78.2(3) . . ?
N6 In2 N7 96.0(2) . . ?
O9 In2 N5 71.9(2) . . ?
O3 In2 N5 145.4(2) . . ?
O5 In2 N5 75.9(2) . . ?
O29 In2 N5 78.2(3) . . ?
N6 In2 N5 107.6(2) . . ?
N7 In2 N5 135.8(2) . . ?
C6 O3 In2 120.7(5) . . ?
C8 O5 In2 119.4(5) . . ?
C15 O9 In2 121.3(5) . . ?
C29 O13 In1 121.8(4) . . ?
C22 O17 In1 121.7(4) . . ?
C43 O21 In1 121.4(4) . . ?
C36 O25 In1 121.6(4) . . ?
C42 N1 C38 119.3(6) . . ?
C42 N1 In1 124.2(5) . . ?
C38 N1 In1 116.5(4) . . ?
C30 N2 C35 119.8(6) . . ?
C30 N2 In1 116.1(4) . . ?
C35 N2 In1 123.7(5) . . ?
C49 N3 C44 118.8(5) . . ?
C49 N3 In1 123.9(4) . . ?
C44 N3 In1 117.3(4) . . ?
C28 N4 C23 118.8(6) . . ?
C28 N4 In1 124.5(4) . . ?
C23 N4 In1 116.6(5) . . ?
C21 N5 C16 118.6(6) . . ?
C21 N5 In2 126.8(5) . . ?
C16 N5 In2 114.5(4) . . ?
C14 N6 C9 118.3(8) . . ?
C14 N6 In2 125.0(6) . . ?
C9 N6 In2 116.7(6) . . ?
C5 N7 C7 118.6(7) . . ?
C5 N7 In2 115.3(5) . . ?
C7 N7 In2 126.1(5) . . ?
C86 N8 C87 119.4(7) . . ?
C86 N8 H8A 120.3 . . ?
C87 N8 H8A 120.3 . . ?
C84 N9 C80 118.3(7) . . ?
C84 N9 H9B 120.9 . . ?
C80 N9 H9B 120.9 . . ?
C57 N10 C58 117.2(13) . . ?
C57 N10 H10A 121.4 . . ?
C58 N10 H10A 121.4 . . ?
C54 N11 C50 119.4(7) . . ?
C54 N11 H11B 120.3 . . ?
C50 N11 H11B 120.3 . . ?
C60 N12 C64 122.2(7) . . ?
C60 N12 H12A 118.9 . . ?
C64 N12 H12A 118.9 . . ?
C67 N13 C68 119.0(8) . . ?
C67 N13 H13B 120.5 . . ?
C68 N13 H13B 120.5 . . ?
C74 N14 C70 117.5(8) . . ?
C74 N14 H14A 121.2 . . ?
C70 N14 H14A 121.2 . . ?
C78 N15 C77 125.3(11) . . ?
C78 N15 H15B 117.4 . . ?
C77 N15 H15B 117.4 . . ?
O1 C1 O2 127.9(11) . . ?
O1 C1 C2 122.3(11) . . ?
O2 C1 C2 109.8(12) . . ?
C3 C2 C7 118.2(8) . . ?
C3 C2 C1 126.3(10) . . ?
C7 C2 C1 115.6(9) . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N7 C5 C4 121.8(7) . . ?
N7 C5 C6 115.4(7) . . ?
C4 C5 C6 122.7(7) . . ?
O4 C6 O3 123.7(8) . . ?
O4 C6 C5 119.6(7) . . ?
O3 C6 C5 116.7(6) . . ?
N7 C7 C2 123.0(8) . . ?
N7 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
O6 C8 O5 125.1(9) . . ?
O6 C8 C9 116.6(10) . . ?
O5 C8 C9 118.3(8) . . ?
C10 C9 N6 123.8(8) . . ?
C10 C9 C8 123.5(8) . . ?
N6 C9 C8 112.7(9) . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 117.8(9) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C14 C12 C11 119.3(8) . . ?
C14 C12 C13 121.6(8) . . ?
C11 C12 C13 119.0(9) . . ?
O8 C13 O7 125.1(8) . . ?
O8 C13 C12 119.1(10) . . ?
O7 C13 C12 115.5(8) . . ?
N6 C14 C12 121.9(8) . . ?
N6 C14 H14 119.0 . . ?
C12 C14 H14 119.0 . . ?
O10 C15 O9 125.7(8) . . ?
O10 C15 C16 117.4(7) . . ?
O9 C15 C16 116.8(7) . . ?
N5 C16 C17 121.6(6) . . ?
N5 C16 C15 115.2(6) . . ?
C17 C16 C15 123.2(6) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.5(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C21 119.3(7) . . ?
C18 C19 C20 118.5(7) . . ?
C21 C19 C20 122.2(7) . . ?
O11 C20 O12 125.5(8) . . ?
O11 C20 C19 121.7(8) . . ?
O12 C20 C19 112.8(7) . . ?
N5 C21 C19 121.6(7) . . ?
N5 C21 H21 119.2 . . ?
C19 C21 H21 119.2 . . ?
O18 C22 O17 124.5(7) . . ?
O18 C22 C23 119.8(7) . . ?
O17 C22 C23 115.6(6) . . ?
N4 C23 C24 121.1(7) . . ?
N4 C23 C22 116.1(6) . . ?
C24 C23 C22 122.8(6) . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C28 119.0(7) . . ?
C25 C26 C27 121.2(7) . . ?
C28 C26 C27 119.7(7) . . ?
O19 C27 O20 121.4(9) . . ?
O19 C27 C26 123.3(9) . . ?
O20 C27 C26 115.3(7) . . ?
N4 C28 C26 122.7(6) . . ?
N4 C28 H28 118.6 . . ?
C26 C28 H28 118.6 . . ?
O14 C29 O13 127.0(7) . . ?
O14 C29 C30 117.4(6) . . ?
O13 C29 C30 115.5(6) . . ?
N2 C30 C31 120.2(7) . . ?
N2 C30 C29 116.0(6) . . ?
C31 C30 C29 123.8(6) . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 118.8(7) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C35 C33 C32 117.8(7) . . ?
C35 C33 C34 120.9(8) . . ?
C32 C33 C34 121.3(8) . . ?
O16 C34 O15 124.9(9) . . ?
O16 C34 C33 120.2(10) . . ?
O15 C34 C33 115.0(8) . . ?
N2 C35 C33 122.5(7) . . ?
N2 C35 H35 118.8 . . ?
C33 C35 H35 118.8 . . ?
O26 C36 O25 126.6(7) . . ?
O26 C36 C38 116.4(7) . . ?
O25 C36 C38 117.0(6) . . ?
C38 C37 C39 120.5(8) . . ?
C38 C37 H37 119.7 . . ?
C39 C37 H37 119.7 . . ?
C37 C38 N1 121.6(7) . . ?
C37 C38 C36 123.5(7) . . ?
N1 C38 C36 114.9(6) . . ?
C37 C39 C40 118.8(7) . . ?
C37 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C42 117.0(7) . . ?
C39 C40 C41 121.8(7) . . ?
C42 C40 C41 121.2(7) . . ?
O28 C41 O27 125.4(8) . . ?
O28 C41 C40 119.1(8) . . ?
O27 C41 C40 115.5(7) . . ?
N1 C42 C40 122.7(7) . . ?
N1 C42 H42 118.7 . . ?
C40 C42 H42 118.7 . . ?
O22 C43 O21 126.3(6) . . ?
O22 C43 C44 117.0(6) . . ?
O21 C43 C44 116.7(5) . . ?
N3 C44 C45 122.7(6) . . ?
N3 C44 C43 115.3(5) . . ?
C45 C44 C43 122.0(6) . . ?
C46 C45 C44 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C49 118.6(6) . . ?
C46 C47 C48 119.7(6) . . ?
C49 C47 C48 121.7(6) . . ?
O24 C48 O23 124.0(6) . . ?
O24 C48 C47 121.7(7) . . ?
O23 C48 C47 114.2(6) . . ?
N3 C49 C47 122.3(6) . . ?
N3 C49 H49 118.8 . . ?
C47 C49 H49 118.8 . . ?
N11 C50 C51 123.5(8) . . ?
N11 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C50 C51 C52 118.6(8) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 117.7(7) . . ?
C53 C52 C55 121.0(8) . . ?
C51 C52 C55 121.3(8) . . ?
C52 C53 C54 119.9(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N11 C54 C53 120.8(7) . . ?
N11 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C59 C55 C56 117.7(9) . . ?
C59 C55 C52 121.6(9) . . ?
C56 C55 C52 120.6(10) . . ?
C57 C56 C55 116.1(14) . . ?
C57 C56 H56 121.9 . . ?
C55 C56 H56 121.9 . . ?
N10 C57 C56 127.5(19) . . ?
N10 C57 H57 116.3 . . ?
C56 C57 H57 116.3 . . ?
N10 C58 C59 124.0(14) . . ?
N10 C58 H58 118.0 . . ?
C59 C58 H58 118.0 . . ?
C55 C59 C58 117.3(12) . . ?
C55 C59 H59 121.4 . . ?
C58 C59 H59 121.4 . . ?
N12 C60 C61 119.9(8) . . ?
N12 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.1(8) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 117.3(7) . . ?
C63 C62 C65 122.2(6) . . ?
C61 C62 C65 120.5(7) . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N12 C64 C63 120.1(7) . . ?
N12 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C69 C65 C66 117.3(8) . . ?
C69 C65 C62 122.2(7) . . ?
C66 C65 C62 120.4(7) . . ?
C67 C66 C65 119.3(8) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
N13 C67 C66 121.4(9) . . ?
N13 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C69 C68 N13 122.7(10) . . ?
C69 C68 H68 118.6 . . ?
N13 C68 H68 118.6 . . ?
C68 C69 C65 120.2(10) . . ?
C68 C69 H69 119.9 . . ?
C65 C69 H69 119.9 . . ?
N14 C70 C71 123.8(9) . . ?
N14 C70 H70 118.1 . . ?
C71 C70 H70 118.1 . . ?
C70 C71 C72 118.8(8) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C73 C72 C71 116.9(8) . . ?
C73 C72 C75 121.3(9) . . ?
C71 C72 C75 121.8(8) . . ?
C72 C73 C74 120.1(9) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N14 C74 C73 122.9(9) . . ?
N14 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C76 C75 C79 117.2(10) . . ?
C76 C75 C72 122.2(10) . . ?
C79 C75 C72 120.6(10) . . ?
C75 C76 C77 118.3(12) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
N15 C77 C76 116.7(11) . . ?
N15 C77 H77 121.7 . . ?
C76 C77 H77 121.7 . . ?
N15 C78 C79 117.8(14) . . ?
N15 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C78 C79 C75 124.6(14) . . ?
C78 C79 H79 117.7 . . ?
C75 C79 H79 117.7 . . ?
N9 C80 C81 122.2(8) . . ?
N9 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C80 C81 C82 120.7(7) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 116.6(6) . . ?
C81 C82 C89 122.1(6) . . ?
C83 C82 C89 121.3(6) . . ?
C84 C83 C82 118.8(7) . . ?
C84 C83 H83 120.6 . . ?
C82 C83 H83 120.6 . . ?
N9 C84 C83 123.4(7) . . ?
N9 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C86 C85 C89 119.4(8) . . ?
C86 C85 H85 120.3 . . ?
C89 C85 H85 120.3 . . ?
N8 C86 C85 123.4(8) . . ?
N8 C86 H86 118.3 . . ?
C85 C86 H86 118.3 . . ?
N8 C87 C88 121.3(8) . . ?
N8 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C89 C88 C87 120.2(8) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C85 116.1(7) . . ?
C88 C89 C82 121.5(7) . . ?
C85 C89 C82 122.3(6) . . ?

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
N8 H8A O12 0.86 1.80 2.653(9) 174.9 1_556
N10 H10A O2 0.86 1.85 2.688(14) 164.0 1_455
N11 H11B O7 0.86 1.71 2.562(9) 172.7 1_565
N15 H15B O15 0.86 1.79 2.645(11) 174.4 1_665
N9 H9B O23 0.86 1.75 2.610(8) 175.7 .
N12 H12A O22 0.86 1.74 2.601(7) 174.8 .
N14 H14A O20 0.86 1.76 2.601(9) 165.5 .

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.100

# Attachment '3.CIF'

data_d:\c\y
_database_code_depnum_ccdc_archive 'CCDC 706590'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H62 In2 N12 O31'
_chemical_formula_sum            'C72 H62 In2 N12 O31'
_chemical_formula_weight         1820.98

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.958(2)
_cell_length_b                   14.948(3)
_cell_length_c                   30.757(8)
_cell_angle_alpha                89.685(6)
_cell_angle_beta                 89.532(5)
_cell_angle_gamma                78.434(5)
_cell_volume                     4034.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8564
_cell_measurement_theta_min      2.4088
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31126
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.47
_reflns_number_total             17926
_reflns_number_gt                11524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17926
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1969
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.024
_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 0.08296(4) 0.55286(2) 0.131366(12) 0.03498(13) Uani 1 1 d . . .
In2 In 0.57411(4) 0.73201(2) 0.395619(12) 0.03539(13) Uani 1 1 d . . .
O1 O 0.0264(5) 0.4710(3) 0.18833(13) 0.0463(10) Uani 1 1 d . . .
O2 O -0.0162(8) 0.4641(4) 0.25841(17) 0.0818(17) Uani 1 1 d . . .
O3 O 0.3643(7) 0.8268(3) 0.1979(2) 0.0745(15) Uani 1 1 d . . .
O4 O 0.3382(7) 0.8452(4) 0.2692(2) 0.0870(18) Uani 1 1 d . . .
O5 O 0.0387(5) 0.6952(3) 0.10871(14) 0.0443(10) Uani 1 1 d . . .
O6 O -0.1312(6) 0.8116(3) 0.08276(19) 0.0746(16) Uani 1 1 d . . .
O7 O -0.5113(6) 0.4695(4) 0.17441(18) 0.0749(15) Uani 1 1 d . . .
O8 O -0.6763(5) 0.5468(4) 0.12636(16) 0.0602(12) Uani 1 1 d . . .
O9 O 0.0419(5) 0.4227(3) 0.10760(13) 0.0466(10) Uani 1 1 d . . .
O10 O 0.0503(7) 0.3220(3) 0.05387(17) 0.0693(15) Uani 1 1 d . . .
O11 O 0.3770(10) 0.7087(4) -0.0118(2) 0.117(3) Uani 1 1 d . . .
O12 O 0.4209(7) 0.6135(4) -0.06626(17) 0.0727(15) Uani 1 1 d . . .
O13 O 0.4550(5) 0.6647(3) 0.44993(14) 0.0472(10) Uani 1 1 d . . .
O14 O 0.4036(7) 0.6580(3) 0.52117(16) 0.0665(14) Uani 1 1 d . . .
O15 O 0.8071(7) 1.0157(3) 0.46958(17) 0.0671(14) Uani 1 1 d . . .
O16 O 0.7379(6) 1.0450(3) 0.53823(17) 0.0673(14) Uani 1 1 d . . .
O17 O 0.5485(5) 0.8820(3) 0.37350(14) 0.0451(9) Uani 1 1 d . . .
O18 O 0.3943(6) 1.0104(3) 0.35345(18) 0.0660(14) Uani 1 1 d . . .
O19 O -0.0101(6) 0.6448(4) 0.3907(3) 0.099(2) Uani 1 1 d . . .
O20 O -0.1900(5) 0.7675(3) 0.39151(15) 0.0514(11) Uani 1 1 d . . .
O21 O 0.4898(5) 0.6091(3) 0.36801(13) 0.0463(10) Uani 1 1 d . . .
O22 O 0.4894(8) 0.5148(4) 0.31265(18) 0.0817(18) Uani 1 1 d . . .
O23 O 0.8693(7) 0.8828(4) 0.25578(18) 0.0785(16) Uani 1 1 d . . .
O24 O 0.8592(7) 0.8112(4) 0.19445(17) 0.0771(16) Uani 1 1 d . . .
O25 O 0.7420(6) 0.6078(3) 0.41825(19) 0.0702(14) Uani 1 1 d . . .
O26 O -0.5913(14) 0.3973(6) 0.2517(3) 0.158(4) Uani 1 1 d . . .
O27 O -0.7864(18) 0.2896(9) 0.2732(6) 0.266(8) Uani 1 1 d . . .
O28 O 0.7198(11) 0.4296(5) 0.4155(3) 0.146(4) Uani 1 1 d . . .
O29 O 0.6721(16) 1.0678(10) 0.3717(5) 0.243(7) Uani 1 1 d . . .
O30 O 0.1616(14) 1.1405(8) 0.3167(5) 0.225(7) Uani 1 1 d . . .
N1 N 0.1254(5) 0.6241(3) 0.19491(15) 0.0395(10) Uani 1 1 d . . .
N2 N -0.1782(5) 0.6006(3) 0.12693(14) 0.0346(9) Uani 1 1 d . . .
N3 N 0.1450(6) 0.5379(3) 0.05620(15) 0.0410(11) Uani 1 1 d . . .
N4 N 0.5895(5) 0.8049(3) 0.46106(15) 0.0363(10) Uani 1 1 d . . .
N5 N 0.3216(5) 0.7955(3) 0.38257(15) 0.0375(10) Uani 1 1 d . . .
N6 N 0.6348(5) 0.7148(3) 0.32250(15) 0.0395(10) Uani 1 1 d . . .
N7 N 0.6727(10) 0.4900(5) 0.5693(5) 0.124(5) Uani 1 1 d . . .
H7 H 0.6187 0.4490 0.5730 0.149 Uiso 1 1 calc R . .
N8 N 1.0688(7) 0.8415(4) 0.5339(2) 0.0637(16) Uani 1 1 d . . .
H8 H 1.1120 0.8872 0.5293 0.076 Uiso 1 1 calc R . .
N9 N -0.4853(9) -0.0420(5) 0.1998(3) 0.085(2) Uani 1 1 d . . .
H9 H -0.5294 -0.0879 0.2023 0.102 Uiso 1 1 calc R . .
N10 N -0.1080(9) 0.3189(5) 0.1733(5) 0.120(5) Uani 1 1 d . . .
H10 H -0.0591 0.3624 0.1695 0.144 Uiso 1 1 calc R . .
N11 N 0.4252(8) 0.2732(4) 0.1006(2) 0.0757(19) Uani 1 1 d . . .
H11 H 0.4744 0.3112 0.0890 0.091 Uiso 1 1 calc R . .
N12 N 0.0285(10) -0.0220(6) 0.2063(3) 0.105(3) Uani 1 1 d D . .
H12 H -0.0211 -0.0560 0.2208 0.126 Uiso 1 1 calc R . .
C1 C 0.0299(8) 0.4982(4) 0.2271(2) 0.0484(14) Uani 1 1 d . . .
C2 C 0.0927(7) 0.5843(4) 0.2321(2) 0.0467(14) Uani 1 1 d . . .
C3 C 0.1218(9) 0.6193(5) 0.2728(2) 0.0631(19) Uani 1 1 d . . .
H3 H 0.0929 0.5936 0.2984 0.076 Uiso 1 1 calc R . .
C4 C 0.1933(9) 0.6916(5) 0.2742(2) 0.0622(18) Uani 1 1 d . . .
H4 H 0.2163 0.7148 0.3007 0.075 Uiso 1 1 calc R . .
C5 C 0.2318(7) 0.7305(4) 0.2352(2) 0.0483(14) Uani 1 1 d . . .
C6 C 0.1910(7) 0.6967(4) 0.1968(2) 0.0449(13) Uani 1 1 d . . .
H6 H 0.2096 0.7255 0.1710 0.054 Uiso 1 1 calc R . .
C7 C 0.3151(9) 0.8081(5) 0.2366(3) 0.068(2) Uani 1 1 d . . .
C8 C -0.0958(7) 0.7348(4) 0.0990(2) 0.0458(14) Uani 1 1 d . . .
C9 C -0.2226(7) 0.6849(4) 0.10955(18) 0.0392(12) Uani 1 1 d . . .
C10 C -0.3720(7) 0.7207(4) 0.1018(2) 0.0481(14) Uani 1 1 d . . .
H10A H -0.4002 0.7783 0.0893 0.058 Uiso 1 1 calc R . .
C11 C -0.4833(7) 0.6704(4) 0.1129(2) 0.0482(14) Uani 1 1 d . . .
H11A H -0.5857 0.6941 0.1076 0.058 Uiso 1 1 calc R . .
C12 C -0.4386(6) 0.5856(4) 0.13165(18) 0.0397(12) Uani 1 1 d . . .
C13 C -0.2824(6) 0.5532(4) 0.13849(18) 0.0365(11) Uani 1 1 d . . .
H13 H -0.2509 0.4964 0.1516 0.044 Uiso 1 1 calc R . .
C14 C -0.5494(7) 0.5281(5) 0.1458(2) 0.0506(15) Uani 1 1 d . . .
C15 C 0.0753(7) 0.3936(4) 0.0684(2) 0.0418(13) Uani 1 1 d . . .
C16 C 0.1510(7) 0.4535(4) 0.04043(19) 0.0413(12) Uani 1 1 d . . .
C17 C 0.2168(9) 0.4251(5) 0.0010(2) 0.0578(17) Uani 1 1 d . . .
H17 H 0.2124 0.3680 -0.0101 0.069 Uiso 1 1 calc R . .
C18 C 0.2904(9) 0.4850(5) -0.0217(2) 0.0573(17) Uani 1 1 d . . .
H18 H 0.3420 0.4665 -0.0475 0.069 Uiso 1 1 calc R . .
C19 C 0.2866(8) 0.5702(5) -0.0062(2) 0.0514(15) Uani 1 1 d . . .
C20 C 0.2121(8) 0.5954(4) 0.0331(2) 0.0499(15) Uani 1 1 d . . .
H20 H 0.2088 0.6540 0.0437 0.060 Uiso 1 1 calc R . .
C21 C 0.3652(10) 0.6380(5) -0.0291(3) 0.066(2) Uani 1 1 d . . .
C22 C 0.4552(7) 0.6914(4) 0.4891(2) 0.0437(13) Uani 1 1 d . . .
C23 C 0.5261(6) 0.7742(3) 0.49669(18) 0.0362(11) Uani 1 1 d . . .
C24 C 0.5329(8) 0.8142(4) 0.5360(2) 0.0477(15) Uani 1 1 d . . .
H24 H 0.4919 0.7909 0.5605 0.057 Uiso 1 1 calc R . .
C25 C 0.6002(8) 0.8893(4) 0.5401(2) 0.0511(15) Uani 1 1 d . . .
H25 H 0.6003 0.9186 0.5667 0.061 Uiso 1 1 calc R . .
C26 C 0.6665(7) 0.9192(4) 0.50427(19) 0.0399(12) Uani 1 1 d . . .
C27 C 0.6571(6) 0.8761(4) 0.4644(2) 0.0395(12) Uani 1 1 d . . .
H27 H 0.6991 0.8976 0.4396 0.047 Uiso 1 1 calc R . .
C28 C 0.7416(7) 1.0004(4) 0.5061(2) 0.0458(14) Uani 1 1 d . . .
C29 C 0.4173(7) 0.9302(4) 0.36479(19) 0.0441(14) Uani 1 1 d . . .
C30 C 0.2855(7) 0.8824(4) 0.36985(18) 0.0410(12) Uani 1 1 d . . .
C31 C 0.1377(8) 0.9260(4) 0.3629(2) 0.0553(16) Uani 1 1 d . . .
H31 H 0.1148 0.9869 0.3543 0.066 Uiso 1 1 calc R . .
C32 C 0.0236(8) 0.8770(4) 0.3691(2) 0.0550(16) Uani 1 1 d . . .
H32 H -0.0776 0.9055 0.3650 0.066 Uiso 1 1 calc R . .
C33 C 0.0591(6) 0.7860(4) 0.38125(19) 0.0432(13) Uani 1 1 d . . .
C34 C 0.2126(6) 0.7473(4) 0.3877(2) 0.0409(12) Uani 1 1 d . . .
H34 H 0.2396 0.6862 0.3958 0.049 Uiso 1 1 calc R . .
C35 C -0.0565(7) 0.7270(4) 0.3880(2) 0.0495(15) Uani 1 1 d . . .
C36 C 0.5211(8) 0.5827(4) 0.3297(2) 0.0488(15) Uani 1 1 d . . .
C37 C 0.6009(8) 0.6435(4) 0.3020(2) 0.0477(14) Uani 1 1 d . . .
C38 C 0.6279(9) 0.6277(5) 0.2576(2) 0.0629(19) Uani 1 1 d . . .
H38 H 0.5957 0.5802 0.2435 0.075 Uiso 1 1 calc R . .
C39 C 0.7041(9) 0.6854(5) 0.2360(2) 0.0621(18) Uani 1 1 d . . .
H39 H 0.7296 0.6744 0.2068 0.074 Uiso 1 1 calc R . .
C40 C 0.7439(7) 0.7590(5) 0.2559(2) 0.0508(15) Uani 1 1 d . . .
C41 C 0.7059(7) 0.7708(4) 0.2999(2) 0.0458(14) Uani 1 1 d . . .
H41 H 0.7314 0.8202 0.3142 0.055 Uiso 1 1 calc R . .
C42 C 0.8277(9) 0.8212(6) 0.2329(3) 0.067(2) Uani 1 1 d . . .
C43 C 0.6976(15) 0.5414(8) 0.6038(5) 0.127(5) Uani 1 1 d . . .
H43 H 0.6606 0.5313 0.6314 0.152 Uiso 1 1 calc R . .
C44 C 0.7295(14) 0.5009(6) 0.5295(6) 0.124(5) Uani 1 1 d . . .
H44 H 0.7116 0.4636 0.5068 0.148 Uiso 1 1 calc R . .
C45 C 0.7801(15) 0.6092(7) 0.5965(4) 0.124(5) Uani 1 1 d . . .
H45 H 0.7968 0.6465 0.6194 0.149 Uiso 1 1 calc R . .
C46 C 0.8132(11) 0.5662(5) 0.5222(4) 0.088(3) Uani 1 1 d . . .
H46 H 0.8534 0.5730 0.4947 0.106 Uiso 1 1 calc R . .
C47 C 0.8382(8) 0.6221(4) 0.5554(3) 0.0614(19) Uani 1 1 d . . .
C48 C 0.9223(7) 0.6983(4) 0.5483(2) 0.0478(15) Uani 1 1 d . . .
C49 C 0.9475(11) 0.7531(5) 0.5815(3) 0.079(3) Uani 1 1 d . . .
H49 H 0.9129 0.7441 0.6094 0.094 Uiso 1 1 calc R . .
C50 C 0.9726(9) 0.7175(4) 0.5079(2) 0.0608(19) Uani 1 1 d . . .
H50 H 0.9581 0.6820 0.4842 0.073 Uiso 1 1 calc R . .
C51 C 1.0241(13) 0.8215(6) 0.5732(3) 0.093(3) Uani 1 1 d . . .
H51 H 1.0462 0.8560 0.5965 0.112 Uiso 1 1 calc R . .
C52 C 1.0445(10) 0.7894(5) 0.5027(2) 0.067(2) Uani 1 1 d . . .
H52 H 1.0779 0.8013 0.4750 0.080 Uiso 1 1 calc R . .
C53 C -0.4843(10) 0.0100(7) 0.2333(3) 0.082(3) Uani 1 1 d . . .
H53 H -0.5272 -0.0044 0.2594 0.099 Uiso 1 1 calc R . .
C54 C -0.4239(11) -0.0287(6) 0.1629(4) 0.089(3) Uani 1 1 d . . .
H54 H -0.4281 -0.0673 0.1396 0.107 Uiso 1 1 calc R . .
C55 C -0.4161(10) 0.0916(6) 0.2306(3) 0.086(3) Uani 1 1 d . . .
H55 H -0.4205 0.1320 0.2537 0.104 Uiso 1 1 calc R . .
C56 C -0.3523(10) 0.0436(5) 0.1590(3) 0.080(3) Uani 1 1 d . . .
H56 H -0.3059 0.0516 0.1325 0.097 Uiso 1 1 calc R . .
C57 C -0.3440(8) 0.1047(5) 0.1911(3) 0.066(2) Uani 1 1 d . . .
C58 C -0.2629(8) 0.1823(4) 0.1843(3) 0.063(2) Uani 1 1 d . . .
C59 C -0.2390(12) 0.2368(6) 0.2197(4) 0.100(3) Uani 1 1 d . . .
H59 H -0.2776 0.2281 0.2472 0.120 Uiso 1 1 calc R . .
C60 C -0.2119(10) 0.2019(6) 0.1439(4) 0.086(3) Uani 1 1 d . . .
H60 H -0.2329 0.1683 0.1202 0.103 Uiso 1 1 calc R . .
C61 C -0.1534(14) 0.3057(6) 0.2117(5) 0.116(4) Uani 1 1 d . . .
H61 H -0.1304 0.3411 0.2345 0.139 Uiso 1 1 calc R . .
C62 C -0.1309(12) 0.2696(8) 0.1375(5) 0.104(4) Uani 1 1 d . . .
H62 H -0.0934 0.2813 0.1102 0.125 Uiso 1 1 calc R . .
C63 C 0.3643(8) 0.2883(5) 0.1397(3) 0.0614(18) Uani 1 1 d . . .
H63 H 0.3759 0.3404 0.1545 0.074 Uiso 1 1 calc R . .
C64 C 0.4098(12) 0.1984(7) 0.0792(4) 0.096(3) Uani 1 1 d . . .
H64 H 0.4535 0.1873 0.0517 0.115 Uiso 1 1 calc R . .
C65 C 0.2852(9) 0.2302(5) 0.1590(3) 0.069(2) Uani 1 1 d . . .
H65 H 0.2459 0.2423 0.1869 0.083 Uiso 1 1 calc R . .
C66 C 0.3279(12) 0.1356(6) 0.0976(4) 0.092(3) Uani 1 1 d . . .
H66 H 0.3193 0.0830 0.0826 0.110 Uiso 1 1 calc R . .
C67 C 0.2625(9) 0.1528(6) 0.1373(3) 0.075(2) Uani 1 1 d . . .
C68 C 0.1754(9) 0.0872(6) 0.1597(4) 0.106(4) Uani 1 1 d DU . .
C69 C 0.1524(12) 0.0895(7) 0.2051(4) 0.124(4) Uani 1 1 d DU . .
H69 H 0.1948 0.1321 0.2201 0.149 Uiso 1 1 calc R . .
C70 C 0.1202(13) 0.0214(7) 0.1359(5) 0.135(4) Uani 1 1 d DU . .
H70 H 0.1298 0.0151 0.1059 0.162 Uiso 1 1 calc R . .
C71 C 0.0757(14) 0.0371(7) 0.2299(4) 0.118(4) Uani 1 1 d DU . .
H71 H 0.0599 0.0433 0.2598 0.141 Uiso 1 1 calc R . .
C72 C 0.0399(9) -0.0406(6) 0.1659(3) 0.083(2) Uani 1 1 d DU . .
H72 H 0.0021 -0.0891 0.1545 0.099 Uiso 1 1 calc R . .
O31 O -0.1574(9) 0.1700(6) 0.3190(3) 0.282(8) Uiso 1 1 d 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 O8 2.144(4) 1_655 ?
In1 O9 2.183(4) . ?
In1 O5 2.195(4) . ?
In1 O1 2.244(4) . ?
In1 O1 2.244(4) 1 ?
In1 N1 2.301(5) . ?
In1 N2 2.310(4) . ?
In1 N3 2.375(5) . ?
In2 O25 2.253(5) . ?
In2 O20 2.282(4) 1_655 ?
In2 O21 2.292(4) . ?
In2 O13 2.307(4) . ?
In2 O17 2.308(4) . ?
In2 N5 2.308(5) . ?
In2 N4 2.312(4) . ?
In2 N6 2.313(5) . ?
O1 O1 0.000(13) 1 ?
O1 C1 1.266(7) . ?
O2 C1 1.196(7) . ?
O3 C7 1.316(10) . ?
O4 C7 1.188(9) . ?
O5 C8 1.269(7) . ?
O6 C8 1.233(7) . ?
O7 C14 1.239(8) . ?
O8 C14 1.268(8) . ?
O8 In1 2.144(4) 1_455 ?
O9 C15 1.296(7) . ?
O10 C15 1.224(7) . ?
O11 C21 1.210(10) . ?
O12 C21 1.269(8) . ?
O13 C22 1.273(7) . ?
O14 C22 1.230(7) . ?
O15 C28 1.304(8) . ?
O16 C28 1.191(7) . ?
O17 C29 1.279(7) . ?
O18 C29 1.224(7) . ?
O19 C35 1.219(8) . ?
O20 C35 1.231(7) . ?
O20 In2 2.282(4) 1_455 ?
O21 C36 1.256(7) . ?
O22 C36 1.229(8) . ?
O23 C42 1.278(10) . ?
O24 C42 1.215(9) . ?
N1 C6 1.336(7) . ?
N1 C2 1.343(8) . ?
N2 C13 1.326(7) . ?
N2 C9 1.351(7) . ?
N3 C20 1.341(7) . ?
N3 C16 1.345(7) . ?
N4 C27 1.331(6) . ?
N4 C23 1.350(7) . ?
N5 C30 1.332(7) . ?
N5 C34 1.332(7) . ?
N6 C37 1.328(8) . ?
N6 C41 1.338(7) . ?
N7 C44 1.342(18) . ?
N7 C43 1.361(17) . ?
N7 H7 0.8600 . ?
N8 C52 1.285(9) . ?
N8 C51 1.322(10) . ?
N8 H8 0.8600 . ?
N9 C54 1.289(12) . ?
N9 C53 1.294(12) . ?
N9 H9 0.8600 . ?
N10 C61 1.275(16) . ?
N10 C62 1.367(16) . ?
N10 H10 0.8600 . ?
N11 C63 1.318(9) . ?
N11 C64 1.331(11) . ?
N11 H11 0.8600 . ?
N12 C72 1.275(10) . ?
N12 C71 1.283(12) . ?
N12 H12 0.8600 . ?
C1 O1 1.266(7) 1 ?
C1 C2 1.512(9) . ?
C2 C3 1.408(9) . ?
C3 C4 1.363(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(9) . ?
C5 C7 1.501(9) . ?
C6 H6 0.9300 . ?
C8 C9 1.512(8) . ?
C9 C10 1.360(8) . ?
C10 C11 1.402(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.403(8) . ?
C12 C14 1.497(8) . ?
C13 H13 0.9300 . ?
C15 C16 1.493(8) . ?
C16 C17 1.375(8) . ?
C17 C18 1.396(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.356(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(9) . ?
C19 C21 1.513(9) . ?
C20 H20 0.9300 . ?
C22 C23 1.519(7) . ?
C23 C24 1.361(8) . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(8) . ?
C26 C28 1.502(8) . ?
C27 H27 0.9300 . ?
C29 C30 1.504(8) . ?
C30 C31 1.371(9) . ?
C31 C32 1.382(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(8) . ?
C33 C35 1.501(8) . ?
C34 H34 0.9300 . ?
C36 C37 1.517(8) . ?
C37 C38 1.398(9) . ?
C38 C39 1.370(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(8) . ?
C40 C42 1.481(10) . ?
C41 H41 0.9300 . ?
C43 C45 1.386(13) . ?
C43 H43 0.9300 . ?
C44 C46 1.363(13) . ?
C44 H44 0.9300 . ?
C45 C47 1.391(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.370(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.501(8) . ?
C48 C49 1.362(10) . ?
C48 C50 1.366(9) . ?
C49 C51 1.362(10) . ?
C49 H49 0.9300 . ?
C50 C52 1.367(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C55 1.472(12) . ?
C53 H53 0.9300 . ?
C54 C56 1.367(11) . ?
C54 H54 0.9300 . ?
C55 C57 1.402(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.361(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.500(9) . ?
C58 C60 1.371(12) . ?
C58 C59 1.405(13) . ?
C59 C61 1.421(13) . ?
C59 H59 0.9300 . ?
C60 C62 1.371(13) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C65 1.357(9) . ?
C63 H63 0.9300 . ?
C64 C66 1.416(13) . ?
C64 H64 0.9300 . ?
C65 C67 1.389(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.353(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.529(11) . ?
C68 C70 1.399(13) . ?
C68 C69 1.409(13) . ?
C69 C71 1.368(11) . ?
C69 H69 0.9300 . ?
C70 C72 1.572(11) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 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
O8 In1 O9 106.77(17) 1_655 . ?
O8 In1 O5 90.30(18) 1_655 . ?
O9 In1 O5 136.65(16) . . ?
O8 In1 O1 111.21(18) 1_655 . ?
O9 In1 O1 71.42(15) . . ?
O5 In1 O1 139.07(16) . . ?
O8 In1 O1 111.21(18) 1_655 1 ?
O9 In1 O1 71.42(15) . 1 ?
O5 In1 O1 139.07(16) . 1 ?
O1 In1 O1 0.0(3) . 1 ?
O8 In1 N1 79.39(17) 1_655 . ?
O9 In1 N1 140.95(16) . . ?
O5 In1 N1 80.43(16) . . ?
O1 In1 N1 70.53(16) . . ?
O1 In1 N1 70.53(16) 1 . ?
O8 In1 N2 163.01(18) 1_655 . ?
O9 In1 N2 84.94(16) . . ?
O5 In1 N2 72.85(15) . . ?
O1 In1 N2 83.92(15) . . ?
O1 In1 N2 83.92(15) 1 . ?
N1 In1 N2 99.45(16) . . ?
O8 In1 N3 73.72(18) 1_655 . ?
O9 In1 N3 70.27(15) . . ?
O5 In1 N3 77.27(16) . . ?
O1 In1 N3 140.99(16) . . ?
O1 In1 N3 140.99(16) 1 . ?
N1 In1 N3 144.67(17) . . ?
N2 In1 N3 99.71(16) . . ?
O25 In2 O20 73.13(17) . 1_655 ?
O25 In2 O21 74.29(18) . . ?
O20 In2 O21 129.66(15) 1_655 . ?
O25 In2 O13 73.07(17) . . ?
O20 In2 O13 131.72(16) 1_655 . ?
O21 In2 O13 70.48(14) . . ?
O25 In2 O17 144.16(17) . . ?
O20 In2 O17 71.14(15) 1_655 . ?
O21 In2 O17 133.24(15) . . ?
O13 In2 O17 131.89(15) . . ?
O25 In2 N5 146.28(17) . . ?
O20 In2 N5 140.59(16) 1_655 . ?
O21 In2 N5 78.97(16) . . ?
O13 In2 N5 78.91(16) . . ?
O17 In2 N5 69.50(15) . . ?
O25 In2 N4 91.40(19) . . ?
O20 In2 N4 77.62(16) 1_655 . ?
O21 In2 N4 140.18(14) . . ?
O13 In2 N4 69.81(15) . . ?
O17 In2 N4 78.43(15) . . ?
N5 In2 N4 96.27(16) . . ?
O25 In2 N6 96.09(19) . . ?
O20 In2 N6 76.87(17) 1_655 . ?
O21 In2 N6 69.63(15) . . ?
O13 In2 N6 140.12(16) . . ?
O17 In2 N6 78.56(16) . . ?
N5 In2 N6 93.46(17) . . ?
N4 In2 N6 149.98(16) . . ?
O1 O1 C1 0(10) 1 . ?
O1 O1 In1 0(10) 1 . ?
C1 O1 In1 122.3(4) . . ?
C8 O5 In1 119.9(4) . . ?
C14 O8 In1 145.9(5) . 1_455 ?
C15 O9 In1 123.2(3) . . ?
C22 O13 In2 121.0(3) . . ?
C29 O17 In2 120.7(4) . . ?
C35 O20 In2 138.0(4) . 1_455 ?
C36 O21 In2 121.1(4) . . ?
C6 N1 C2 119.1(5) . . ?
C6 N1 In1 124.1(4) . . ?
C2 N1 In1 116.5(4) . . ?
C13 N2 C9 119.5(5) . . ?
C13 N2 In1 126.6(4) . . ?
C9 N2 In1 113.9(4) . . ?
C20 N3 C16 118.2(5) . . ?
C20 N3 In1 125.0(4) . . ?
C16 N3 In1 114.1(4) . . ?
C27 N4 C23 119.6(5) . . ?
C27 N4 In2 122.0(4) . . ?
C23 N4 In2 118.4(3) . . ?
C30 N5 C34 119.9(5) . . ?
C30 N5 In2 118.7(4) . . ?
C34 N5 In2 121.5(4) . . ?
C37 N6 C41 118.0(5) . . ?
C37 N6 In2 118.0(4) . . ?
C41 N6 In2 124.0(4) . . ?
C44 N7 C43 122.3(9) . . ?
C44 N7 H7 118.8 . . ?
C43 N7 H7 118.8 . . ?
C52 N8 C51 116.8(6) . . ?
C52 N8 H8 121.6 . . ?
C51 N8 H8 121.6 . . ?
C54 N9 C53 123.5(8) . . ?
C54 N9 H9 118.3 . . ?
C53 N9 H9 118.3 . . ?
C61 N10 C62 125.3(9) . . ?
C61 N10 H10 117.4 . . ?
C62 N10 H10 117.4 . . ?
C63 N11 C64 119.2(7) . . ?
C63 N11 H11 120.4 . . ?
C64 N11 H11 120.4 . . ?
C72 N12 C71 133.3(11) . . ?
C72 N12 H12 113.3 . . ?
C71 N12 H12 113.3 . . ?
O2 C1 O1 125.8(6) . 1 ?
O2 C1 O1 125.8(6) . . ?
O1 C1 O1 0.0(5) 1 . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 C2 114.4(5) 1 . ?
O1 C1 C2 114.4(5) . . ?
N1 C2 C3 121.3(6) . . ?
N1 C2 C1 115.9(5) . . ?
C3 C2 C1 122.8(6) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.7(6) . . ?
C6 C5 C7 121.9(7) . . ?
C4 C5 C7 119.4(7) . . ?
N1 C6 C5 122.6(6) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
O4 C7 O3 124.6(8) . . ?
O4 C7 C5 123.6(9) . . ?
O3 C7 C5 111.8(7) . . ?
O6 C8 O5 125.1(6) . . ?
O6 C8 C9 117.6(6) . . ?
O5 C8 C9 117.2(5) . . ?
N2 C9 C10 121.4(5) . . ?
N2 C9 C8 115.5(5) . . ?
C10 C9 C8 123.1(5) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 117.9(5) . . ?
C11 C12 C14 122.9(5) . . ?
C13 C12 C14 119.2(5) . . ?
N2 C13 C12 122.4(5) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O7 C14 O8 127.0(6) . . ?
O7 C14 C12 119.0(6) . . ?
O8 C14 C12 114.0(6) . . ?
O10 C15 O9 124.7(5) . . ?
O10 C15 C16 119.8(5) . . ?
O9 C15 C16 115.5(5) . . ?
N3 C16 C17 123.0(5) . . ?
N3 C16 C15 114.7(5) . . ?
C17 C16 C15 122.3(5) . . ?
C16 C17 C18 117.7(6) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 C21 122.5(6) . . ?
C20 C19 C21 118.5(6) . . ?
N3 C20 C19 122.0(6) . . ?
N3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
O11 C21 O12 123.7(7) . . ?
O11 C21 C19 121.0(7) . . ?
O12 C21 C19 115.3(7) . . ?
O14 C22 O13 127.1(6) . . ?
O14 C22 C23 117.1(6) . . ?
O13 C22 C23 115.8(5) . . ?
N4 C23 C24 120.7(5) . . ?
N4 C23 C22 114.8(5) . . ?
C24 C23 C22 124.4(5) . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 C28 121.6(6) . . ?
C27 C26 C28 119.4(5) . . ?
N4 C27 C26 121.4(5) . . ?
N4 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
O16 C28 O15 125.3(6) . . ?
O16 C28 C26 121.6(6) . . ?
O15 C28 C26 113.1(5) . . ?
O18 C29 O17 124.5(6) . . ?
O18 C29 C30 119.9(6) . . ?
O17 C29 C30 115.6(5) . . ?
N5 C30 C31 122.2(6) . . ?
N5 C30 C29 115.5(5) . . ?
C31 C30 C29 122.3(6) . . ?
C30 C31 C32 118.3(6) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 117.3(6) . . ?
C32 C33 C35 124.2(5) . . ?
C34 C33 C35 118.4(5) . . ?
N5 C34 C33 121.8(5) . . ?
N5 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O19 C35 O20 126.3(6) . . ?
O19 C35 C33 117.7(6) . . ?
O20 C35 C33 116.0(6) . . ?
O22 C36 O21 126.2(6) . . ?
O22 C36 C37 118.1(6) . . ?
O21 C36 C37 115.7(5) . . ?
N6 C37 C38 123.0(6) . . ?
N6 C37 C36 115.2(5) . . ?
C38 C37 C36 121.7(6) . . ?
C39 C38 C37 116.9(7) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
C38 C39 C40 122.0(6) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 116.4(6) . . ?
C39 C40 C42 122.3(7) . . ?
C41 C40 C42 121.3(7) . . ?
N6 C41 C40 123.6(6) . . ?
N6 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
O24 C42 O23 122.4(7) . . ?
O24 C42 C40 121.1(9) . . ?
O23 C42 C40 116.5(7) . . ?
N7 C43 C45 117.7(11) . . ?
N7 C43 H43 121.1 . . ?
C45 C43 H43 121.1 . . ?
N7 C44 C46 120.4(12) . . ?
N7 C44 H44 119.8 . . ?
C46 C44 H44 119.8 . . ?
C43 C45 C47 120.6(11) . . ?
C43 C45 H45 119.7 . . ?
C47 C45 H45 119.7 . . ?
C44 C46 C47 119.9(12) . . ?
C44 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C45 119.0(8) . . ?
C46 C47 C48 121.8(8) . . ?
C45 C47 C48 119.2(8) . . ?
C49 C48 C50 117.0(6) . . ?
C49 C48 C47 121.5(7) . . ?
C50 C48 C47 121.4(7) . . ?
C48 C49 C51 119.1(7) . . ?
C48 C49 H49 120.5 . . ?
C51 C49 H49 120.5 . . ?
C48 C50 C52 119.4(7) . . ?
C48 C50 H50 120.3 . . ?
C52 C50 H50 120.3 . . ?
N8 C51 C49 123.6(7) . . ?
N8 C51 H51 118.2 . . ?
C49 C51 H51 118.2 . . ?
N8 C52 C50 124.0(7) . . ?
N8 C52 H52 118.0 . . ?
C50 C52 H52 118.0 . . ?
N9 C53 C55 121.0(9) . . ?
N9 C53 H53 119.5 . . ?
C55 C53 H53 119.5 . . ?
N9 C54 C56 118.4(10) . . ?
N9 C54 H54 120.8 . . ?
C56 C54 H54 120.8 . . ?
C57 C55 C53 115.8(9) . . ?
C57 C55 H55 122.1 . . ?
C53 C55 H55 122.1 . . ?
C57 C56 C54 124.6(10) . . ?
C57 C56 H56 117.7 . . ?
C54 C56 H56 117.7 . . ?
C56 C57 C55 116.6(7) . . ?
C56 C57 C58 121.6(8) . . ?
C55 C57 C58 121.9(8) . . ?
C60 C58 C59 118.8(8) . . ?
C60 C58 C57 121.2(8) . . ?
C59 C58 C57 120.1(8) . . ?
C58 C59 C61 117.4(11) . . ?
C58 C59 H59 121.3 . . ?
C61 C59 H59 121.3 . . ?
C62 C60 C58 122.0(11) . . ?
C62 C60 H60 119.0 . . ?
C58 C60 H60 119.0 . . ?
N10 C61 C59 119.9(12) . . ?
N10 C61 H61 120.0 . . ?
C59 C61 H61 120.0 . . ?
N10 C62 C60 116.5(11) . . ?
N10 C62 H62 121.8 . . ?
C60 C62 H62 121.8 . . ?
N11 C63 C65 122.2(8) . . ?
N11 C63 H63 118.9 . . ?
C65 C63 H63 118.9 . . ?
N11 C64 C66 121.1(9) . . ?
N11 C64 H64 119.4 . . ?
C66 C64 H64 119.4 . . ?
C63 C65 C67 120.4(8) . . ?
C63 C65 H65 119.8 . . ?
C67 C65 H65 119.8 . . ?
C67 C66 C64 119.2(9) . . ?
C67 C66 H66 120.4 . . ?
C64 C66 H66 120.4 . . ?
C66 C67 C65 117.7(8) . . ?
C66 C67 C68 122.3(9) . . ?
C65 C67 C68 119.9(9) . . ?
C70 C68 C69 118.2(10) . . ?
C70 C68 C67 120.9(11) . . ?
C69 C68 C67 120.9(9) . . ?
C71 C69 C68 128.2(13) . . ?
C71 C69 H69 115.9 . . ?
C68 C69 H69 115.9 . . ?
C68 C70 C72 112.0(11) . . ?
C68 C70 H70 124.0 . . ?
C72 C70 H70 124.0 . . ?
N12 C71 C69 110.6(13) . . ?
N12 C71 H71 124.7 . . ?
C69 C71 H71 124.7 . . ?
N12 C72 C70 117.6(10) . . ?
N12 C72 H72 121.2 . . ?
C70 C72 H72 121.2 . . ?

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
N10 H10 O1 0.86 2.02 2.819(9) 154.6 1
N7 H7 O13 0.86 2.07 2.844(9) 149.0 2_666
N8 H8 O15 0.86 1.75 2.598(7) 169.3 2_776
N9 H9 O3 0.86 1.74 2.593(9) 168.8 1_445
N12 H12 O23 0.86 1.81 2.670(11) 173.4 1_445
N11 H11 O12 0.86 1.74 2.603(8) 178.3 2_665

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.127

# Attachment '4.cif'

data_d:\data\12-3-g\a
_database_code_depnum_ccdc_archive 'CCDC 706591'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Cl4 In4 N8 O28'
_chemical_formula_sum            'C48 H44 Cl4 In4 N8 O28'
_chemical_formula_weight         1781.99

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'
Cl Cl 0.1484 0.1585 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.114(4)
_cell_length_b                   12.648(6)
_cell_length_c                   16.325(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.375(19)
_cell_angle_gamma                90.00
_cell_volume                     1513.7(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1898
_cell_measurement_theta_min      2.5173
_cell_measurement_theta_max      27.4333

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.3000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11096
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         27.44
_reflns_number_total             3445
_reflns_number_gt                3292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0328P)²+0.7985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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 0.879665(18) 0.262676(11) 0.310793(9) 0.02332(6) Uani 1 1 d . . .
Cl1 Cl 0.96502(8) 0.08557(4) 0.37591(4) 0.04116(14) Uani 1 1 d . . .
O1 O 0.8647(2) 0.43280(12) 0.28969(10) 0.0311(3) Uani 1 1 d . . .
O2 O 0.9617(2) 0.58941(13) 0.35636(12) 0.0407(4) Uani 1 1 d . . .
O3 O 1.6741(2) 0.30746(16) 0.69420(11) 0.0420(4) Uani 1 1 d . . .
O4 O 1.4832(2) 0.17080(15) 0.65900(12) 0.0439(4) Uani 1 1 d . . .
O5 O 0.7019(2) 0.29515(12) 0.37672(11) 0.0326(3) Uani 1 1 d . . .
O6 O 1.0460(3) 0.26016(15) 0.23674(17) 0.0521(6) Uani 1 1 d . . .
O7 O 0.2921(3) 0.40635(15) 0.25764(15) 0.0514(5) Uani 1 1 d . . .
N1 N 1.1165(2) 0.33114(13) 0.43343(11) 0.0252(3) Uani 1 1 d . . .
N2 N 0.6470(2) 0.21252(14) 0.41086(12) 0.0273(4) Uani 1 1 d . . .
C1 C 0.9715(3) 0.49213(16) 0.35344(14) 0.0267(4) Uani 1 1 d . . .
C2 C 1.1228(3) 0.43754(16) 0.43306(13) 0.0248(4) Uani 1 1 d . . .
C3 C 1.2597(3) 0.49337(18) 0.50113(16) 0.0355(5) Uani 1 1 d . . .
H3 H 1.2614 0.5669 0.5001 0.043 Uiso 1 1 calc R . .
C4 C 1.3952(3) 0.43750(19) 0.57132(15) 0.0361(5) Uani 1 1 d . . .
H4 H 1.4906 0.4733 0.6170 0.043 Uiso 1 1 calc R . .
C5 C 1.3863(3) 0.32813(17) 0.57247(13) 0.0265(4) Uani 1 1 d . . .
C6 C 1.2433(3) 0.27736(16) 0.50222(14) 0.0269(4) Uani 1 1 d . . .
H6 H 1.2355 0.2040 0.5031 0.032 Uiso 1 1 calc R . .
C7 C 1.5228(3) 0.26129(18) 0.64746(15) 0.0289(4) Uani 1 1 d . . .
C9 C 0.5020(3) 0.15551(19) 0.35608(15) 0.0351(5) Uani 1 1 d . . .
H9 H 0.4410 0.1733 0.2951 0.042 Uiso 1 1 calc R . .
C10 C 0.4429(3) 0.07120(19) 0.38937(14) 0.0336(5) Uani 1 1 d . . .
H10 H 0.3434 0.0317 0.3506 0.040 Uiso 1 1 calc R . .
C11 C 0.5314(3) 0.04449(16) 0.48105(13) 0.0254(4) Uani 1 1 d . . .
C12 C 0.6822(3) 0.10566(17) 0.53549(14) 0.0296(4) Uani 1 1 d . . .
H12 H 0.7456 0.0899 0.5968 0.035 Uiso 1 1 calc R . .
C13 C 0.7377(3) 0.18908(18) 0.49922(14) 0.0322(4) Uani 1 1 d . . .
H13 H 0.8382 0.2293 0.5360 0.039 Uiso 1 1 calc R . .
H7B H 0.3765 0.3924 0.2392 0.039 Uiso 1 1 d R . .
H7A H 0.2278 0.4644 0.2276 0.039 Uiso 1 1 d R . .
H6B H 1.1265 0.3071 0.2403 0.039 Uiso 1 1 d R . .
H6A H 1.0542 0.2003 0.2121 0.039 Uiso 1 1 d 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 O3 2.1144(17) 4_465 ?
In1 O6 2.164(2) . ?
In1 O1 2.1743(18) . ?
In1 O5 2.1769(17) . ?
In1 N1 2.2702(18) . ?
In1 Cl1 2.4488(11) . ?
O1 C1 1.275(3) . ?
O2 C1 1.235(3) . ?
O3 C7 1.276(3) . ?
O3 In1 2.1144(17) 4_666 ?
O4 C7 1.225(3) . ?
O5 N2 1.347(2) . ?
O6 H6B 0.8663 . ?
O6 H6A 0.8728 . ?
O7 H7B 0.8757 . ?
O7 H7A 0.9123 . ?
N1 C6 1.339(3) . ?
N1 C2 1.347(3) . ?
N2 C13 1.342(3) . ?
N2 C9 1.343(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 C7 1.509(3) . ?
C6 H6 0.9300 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(3) . ?
C11 C11 1.477(4) 3_656 ?
C12 C13 1.377(3) . ?
C12 H12 0.9300 . ?
C13 H13 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
O3 In1 O6 86.05(9) 4_465 . ?
O3 In1 O1 107.67(7) 4_465 . ?
O6 In1 O1 86.10(7) . . ?
O3 In1 O5 95.16(8) 4_465 . ?
O6 In1 O5 169.46(7) . . ?
O1 In1 O5 83.55(6) . . ?
O3 In1 N1 175.55(6) 4_465 . ?
O6 In1 N1 90.19(8) . . ?
O1 In1 N1 74.40(6) . . ?
O5 In1 N1 88.97(7) . . ?
O3 In1 Cl1 88.52(6) 4_465 . ?
O6 In1 Cl1 95.80(6) . . ?
O1 In1 Cl1 163.79(4) . . ?
O5 In1 Cl1 94.71(5) . . ?
N1 In1 Cl1 89.48(5) . . ?
C1 O1 In1 118.75(13) . . ?
C7 O3 In1 122.15(16) . 4_666 ?
N2 O5 In1 117.69(13) . . ?
In1 O6 H6B 125.8 . . ?
In1 O6 H6A 117.3 . . ?
H6B O6 H6A 114.9 . . ?
H7B O7 H7A 109.2 . . ?
C6 N1 C2 119.65(17) . . ?
C6 N1 In1 127.00(14) . . ?
C2 N1 In1 113.36(12) . . ?
C13 N2 C9 121.17(19) . . ?
C13 N2 O5 119.36(18) . . ?
C9 N2 O5 119.47(18) . . ?
O2 C1 O1 125.8(2) . . ?
O2 C1 C2 117.51(19) . . ?
O1 C1 C2 116.67(18) . . ?
N1 C2 C3 121.72(18) . . ?
N1 C2 C1 116.11(17) . . ?
C3 C2 C1 122.17(19) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.36(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 118.65(19) . . ?
C4 C5 C7 123.10(19) . . ?
C6 C5 C7 118.2(2) . . ?
N1 C6 C5 121.8(2) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O4 C7 O3 125.7(2) . . ?
O4 C7 C5 119.9(2) . . ?
O3 C7 C5 114.3(2) . . ?
N2 C9 C10 120.6(2) . . ?
N2 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.12(19) . . ?
C10 C11 C11 121.5(2) . 3_656 ?
C12 C11 C11 121.4(2) . 3_656 ?
C13 C12 C11 120.62(19) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N2 C13 C12 120.14(19) . . ?
N2 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

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
O7 H7B O4 0.88 2.02 2.844(3) 156.7 4_465
O7 H7A Cl1 0.91 2.32 3.216(2) 167.0 2_655
O6 H6B O7 0.87 1.77 2.634(3) 174.7 1_655
O6 H6A O2 0.87 1.76 2.626(3) 169.2 2_745

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.593
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.107

# Attachment '5.CIF'

data_d:\data\gq05-24\a
_database_code_depnum_ccdc_archive 'CCDC 706592'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 Cl2 O8 In2 N4'
_chemical_formula_sum            'C24 H14 Cl2 In2 N4 O8'
_chemical_formula_weight         786.93

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.8599(5)
_cell_length_b                   11.5232(4)
_cell_length_c                   11.6934(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.691(2)
_cell_angle_gamma                90.00
_cell_volume                     1329.54(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4119
_cell_measurement_theta_min      2.1505
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.3000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9794
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5920
_reflns_number_gt                5815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_number_reflns         5920
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.322752(14) 0.756827(13) 0.135046(13) 0.01703(4) Uani 1 1 d . . .
In2 In 0.248461(18) 0.544618(15) 0.546703(17) 0.02870(5) Uani 1 1 d . . .
Cl1 Cl 0.01652(8) 0.54518(11) 0.52178(9) 0.0634(3) Uani 1 1 d . . .
Cl2 Cl 0.35316(13) 0.66132(10) 0.73183(10) 0.0668(3) Uani 1 1 d . . .
O1 O 0.49488(18) 0.86180(17) 0.26245(18) 0.0293(4) Uani 1 1 d . . .
O2 O 0.7200(2) 0.87500(19) 0.3524(2) 0.0399(5) Uani 1 1 d . . .
O3 O 0.4971(2) 0.3405(2) 0.0005(2) 0.0434(6) Uani 1 1 d . . .
O4 O 0.7072(2) 0.36688(17) 0.01850(18) 0.0291(4) Uani 1 1 d . . .
O5 O -0.0453(2) 1.1215(2) -0.0836(2) 0.0489(6) Uani 1 1 d . . .
O6 O -0.20712(19) 1.12273(18) -0.01268(18) 0.0292(4) Uani 1 1 d . . .
O7 O 0.30624(19) 0.69020(16) 0.30397(16) 0.0262(4) Uani 1 1 d . . .
O8 O 0.1834(2) 0.69475(18) 0.4151(2) 0.0376(5) Uani 1 1 d . . .
N1 N 0.5050(2) 0.65185(18) 0.17000(18) 0.0189(4) Uani 1 1 d . . .
N2 N 0.1642(2) 0.86434(18) 0.15794(18) 0.0196(4) Uani 1 1 d . . .
N3 N 0.2029(3) 0.4230(2) 0.3790(2) 0.0395(6) Uani 1 1 d . . .
N4 N 0.4419(2) 0.5251(2) 0.5159(2) 0.0292(5) Uani 1 1 d . . .
C1 C 0.5034(2) 0.5516(2) 0.1135(2) 0.0227(5) Uani 1 1 d . . .
H1 H 0.4208 0.5151 0.0686 0.027 Uiso 1 1 calc R . .
C2 C 0.6209(3) 0.4998(2) 0.1193(2) 0.0236(5) Uani 1 1 d . . .
C3 C 0.7437(3) 0.5528(3) 0.1900(3) 0.0328(6) Uani 1 1 d . . .
H3 H 0.8243 0.5194 0.1962 0.039 Uiso 1 1 calc R . .
C4 C 0.7455(3) 0.6568(3) 0.2520(3) 0.0302(6) Uani 1 1 d . . .
H4 H 0.8271 0.6925 0.3023 0.036 Uiso 1 1 calc R . .
C5 C 0.6239(2) 0.7055(2) 0.2371(2) 0.0209(5) Uani 1 1 d . . .
C6 C 0.6115(3) 0.8233(2) 0.2872(2) 0.0246(5) Uani 1 1 d . . .
C7 C 0.6046(3) 0.3923(2) 0.0413(3) 0.0266(5) Uani 1 1 d . . .
C8 C 0.1259(3) 0.8263(2) 0.2469(2) 0.0195(5) Uani 1 1 d . . .
C9 C 0.0151(3) 0.8720(2) 0.2596(2) 0.0264(6) Uani 1 1 d . . .
H9 H -0.0084 0.8460 0.3231 0.032 Uiso 1 1 calc R . .
C10 C -0.0609(3) 0.9573(2) 0.1764(2) 0.0257(5) Uani 1 1 d . . .
H10 H -0.1374 0.9880 0.1820 0.031 Uiso 1 1 calc R . .
C11 C -0.0212(3) 0.9961(2) 0.0846(2) 0.0216(5) Uani 1 1 d . . .
C12 C 0.0938(2) 0.9482(2) 0.0802(2) 0.0217(5) Uani 1 1 d . . .
H12 H 0.1227 0.9757 0.0207 0.026 Uiso 1 1 calc R . .
C13 C -0.0953(3) 1.0871(2) -0.0130(3) 0.0255(5) Uani 1 1 d . . .
C14 C 0.2122(3) 0.7287(2) 0.3281(2) 0.0215(5) Uani 1 1 d . . .
C15 C 0.0824(4) 0.3737(3) 0.3161(4) 0.0583(10) Uani 1 1 d . . .
H15 H 0.0145 0.3854 0.3436 0.070 Uiso 1 1 calc R . .
C16 C 0.0553(5) 0.3051(4) 0.2102(5) 0.0752(15) Uani 1 1 d . . .
H16 H -0.0288 0.2697 0.1692 0.090 Uiso 1 1 calc R . .
C17 C 0.1520(5) 0.2904(4) 0.1679(4) 0.0747(14) Uani 1 1 d . . .
H17 H 0.1334 0.2485 0.0946 0.090 Uiso 1 1 calc R . .
C18 C 0.2810(5) 0.3386(4) 0.2349(4) 0.0594(10) Uani 1 1 d . . .
H18 H 0.3501 0.3270 0.2089 0.071 Uiso 1 1 calc R . .
C19 C 0.3027(4) 0.4049(3) 0.3426(3) 0.0397(7) Uani 1 1 d . . .
C20 C 0.4370(3) 0.4552(3) 0.4221(3) 0.0320(6) Uani 1 1 d . . .
C21 C 0.5521(4) 0.4315(3) 0.4042(3) 0.0480(9) Uani 1 1 d . . .
H21 H 0.5487 0.3800 0.3418 0.058 Uiso 1 1 calc R . .
C22 C 0.6717(4) 0.4847(4) 0.4796(4) 0.0561(10) Uani 1 1 d . . .
H22 H 0.7498 0.4703 0.4677 0.067 Uiso 1 1 calc R . .
C23 C 0.6756(3) 0.5586(4) 0.5715(3) 0.0495(8) Uani 1 1 d . . .
H23 H 0.7553 0.5969 0.6220 0.059 Uiso 1 1 calc R . .
C24 C 0.5584(3) 0.5753(3) 0.5880(3) 0.0401(8) Uani 1 1 d . . .
H24 H 0.5612 0.6238 0.6525 0.048 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 2.1094(18) 2_655 ?
In1 O6 2.1239(18) 2_545 ?
In1 O7 2.1953(17) . ?
In1 O1 2.2023(18) . ?
In1 N1 2.2072(19) . ?
In1 N2 2.226(2) . ?
In2 O8 2.2253(19) . ?
In2 O2 2.2344(19) 2_646 ?
In2 N4 2.286(2) . ?
In2 N3 2.290(3) . ?
In2 Cl2 2.3939(10) . ?
In2 Cl1 2.4117(8) . ?
O1 C6 1.256(3) . ?
O2 C6 1.255(3) . ?
O2 In2 2.2344(19) 2_656 ?
O3 C7 1.217(4) . ?
O4 C7 1.283(3) . ?
O4 In1 2.1094(18) 2_645 ?
O5 C13 1.228(3) . ?
O6 C13 1.283(3) . ?
O6 In1 2.1239(18) 2 ?
O7 C14 1.249(3) . ?
O8 C14 1.245(3) . ?
N1 C1 1.327(3) . ?
N1 C5 1.348(3) . ?
N2 C12 1.328(3) . ?
N2 C8 1.344(3) . ?
N3 C15 1.331(4) . ?
N3 C19 1.337(4) . ?
N4 C24 1.325(4) . ?
N4 C20 1.344(4) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 C7 1.505(3) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(3) . ?
C8 C9 1.378(3) . ?
C8 C14 1.517(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 C13 1.510(3) . ?
C12 H12 0.9300 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.481(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 H24 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
O4 In1 O6 91.51(8) 2_655 2_545 ?
O4 In1 O7 159.16(7) 2_655 . ?
O6 In1 O7 95.98(7) 2_545 . ?
O4 In1 O1 91.79(8) 2_655 . ?
O6 In1 O1 162.03(7) 2_545 . ?
O7 In1 O1 87.06(7) . . ?
O4 In1 N1 107.14(7) 2_655 . ?
O6 In1 N1 87.60(8) 2_545 . ?
O7 In1 N1 92.62(7) . . ?
O1 In1 N1 74.55(7) . . ?
O4 In1 N2 85.16(7) 2_655 . ?
O6 In1 N2 102.50(8) 2_545 . ?
O7 In1 N2 74.24(7) . . ?
O1 In1 N2 95.37(7) . . ?
N1 In1 N2 164.04(7) . . ?
O8 In2 O2 168.43(9) . 2_646 ?
O8 In2 N4 90.84(8) . . ?
O2 In2 N4 92.80(8) 2_646 . ?
O8 In2 N3 89.49(9) . . ?
O2 In2 N3 81.23(9) 2_646 . ?
N4 In2 N3 71.87(9) . . ?
O8 In2 Cl2 94.72(7) . . ?
O2 In2 Cl2 95.95(7) 2_646 . ?
N4 In2 Cl2 94.43(7) . . ?
N3 In2 Cl2 165.76(8) . . ?
O8 In2 Cl1 84.29(6) . . ?
O2 In2 Cl1 89.32(6) 2_646 . ?
N4 In2 Cl1 164.44(6) . . ?
N3 In2 Cl1 93.26(8) . . ?
Cl2 In2 Cl1 100.68(4) . . ?
C6 O1 In1 116.81(16) . . ?
C6 O2 In2 129.35(18) . 2_656 ?
C7 O4 In1 118.36(17) . 2_645 ?
C13 O6 In1 121.65(16) . 2 ?
C14 O7 In1 117.45(15) . . ?
C14 O8 In2 133.92(17) . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 In1 124.11(16) . . ?
C5 N1 In1 115.01(16) . . ?
C12 N2 C8 119.4(2) . . ?
C12 N2 In1 125.13(16) . . ?
C8 N2 In1 114.59(16) . . ?
C15 N3 C19 119.9(3) . . ?
C15 N3 In2 123.0(3) . . ?
C19 N3 In2 117.0(2) . . ?
C24 N4 C20 118.9(3) . . ?
C24 N4 In2 123.6(2) . . ?
C20 N4 In2 117.53(19) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 124.4(2) . . ?
C1 C2 C7 117.0(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 123.7(2) . . ?
O1 C6 O2 125.0(2) . . ?
O1 C6 C5 118.3(2) . . ?
O2 C6 C5 116.8(2) . . ?
O3 C7 O4 125.6(3) . . ?
O3 C7 C2 119.4(2) . . ?
O4 C7 C2 114.9(2) . . ?
N2 C8 C9 121.7(2) . . ?
N2 C8 C14 114.6(2) . . ?
C9 C8 C14 123.7(2) . . ?
C8 C9 C10 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C13 116.9(2) . . ?
C10 C11 C13 124.6(2) . . ?
N2 C12 C11 122.3(2) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O5 C13 O6 125.7(2) . . ?
O5 C13 C11 119.1(2) . . ?
O6 C13 C11 115.2(2) . . ?
O8 C14 O7 125.5(2) . . ?
O8 C14 C8 116.4(2) . . ?
O7 C14 C8 118.1(2) . . ?
N3 C15 C16 121.8(4) . . ?
N3 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N3 C19 C18 121.0(3) . . ?
N3 C19 C20 117.1(3) . . ?
C18 C19 C20 121.8(3) . . ?
N4 C20 C21 120.9(3) . . ?
N4 C20 C19 116.1(3) . . ?
C21 C20 C19 123.0(3) . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N4 C24 C23 122.9(3) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060


