#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315743
loop_
_publ_author_name
'Alberto Acosta-Ramírez'
'Amy F. Douglas'
'Insun Yu'
'Brian O. Patrick'
'Paula L. Diaconescu'
'Parisa Mehrkhodavandi'
_publ_section_title
;
 Synthesis and Structural Studies of Chiral Indium(III) Complexes
 Supported by Tridentate Diaminophenol Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5444
_journal_page_last               5452
_journal_paper_doi               10.1021/ic100185m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C54 H100 I2 In2 N4 O6'
_chemical_formula_weight         1384.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6093(5)
_cell_length_b                   15.3852(7)
_cell_length_c                   15.9537(7)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.61
_cell_volume                     3022.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44677
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0148P)²+1.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                5874
_reflns_number_total             7081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100185m_si_001_4.cif
_cod_data_source_block           pm049_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315743
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'
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
C1 C 0.94612(16) 0.04595(13) 0.25097(13) 0.0228(4) Uani 1 1 d . . .
H1 H 1.0060 0.0052 0.2769 0.027 Uiso 1 1 calc R . .
C2 C 0.83976(16) 0.00151(13) 0.25693(12) 0.0217(4) Uani 1 1 d . . .
H2 H 0.7787 0.0407 0.2299 0.026 Uiso 1 1 calc R . .
C3 C 0.8258(2) -0.08458(15) 0.20798(14) 0.0330(5) Uani 1 1 d . . .
H3A H 0.8824 -0.1259 0.2364 0.040 Uiso 1 1 calc R . .
H3B H 0.7541 -0.1098 0.2098 0.040 Uiso 1 1 calc R . .
C4 C 0.8341(2) -0.07277(17) 0.11472(15) 0.0422(6) Uani 1 1 d . . .
H4A H 0.8300 -0.1302 0.0862 0.051 Uiso 1 1 calc R . .
H4B H 0.7724 -0.0372 0.0842 0.051 Uiso 1 1 calc R . .
C5 C 0.9397(2) -0.02877(18) 0.10932(16) 0.0449(7) Uani 1 1 d . . .
H5A H 0.9415 -0.0189 0.0483 0.054 Uiso 1 1 calc R . .
H5B H 1.0012 -0.0672 0.1345 0.054 Uiso 1 1 calc R . .
C6 C 0.9522(2) 0.05790(16) 0.15679(14) 0.0340(5) Uani 1 1 d . . .
H6A H 0.8940 0.0981 0.1286 0.041 Uiso 1 1 calc R . .
H6B H 1.0229 0.0843 0.1537 0.041 Uiso 1 1 calc R . .
C7 C 1.07484(17) 0.15993(15) 0.31068(14) 0.0300(5) Uani 1 1 d . . .
H7A H 1.0827 0.1818 0.2547 0.045 Uiso 1 1 calc R . .
H7B H 1.1266 0.1125 0.3288 0.045 Uiso 1 1 calc R . .
H7C H 1.0892 0.2070 0.3530 0.045 Uiso 1 1 calc R . .
C8 C 0.88697(17) 0.19829(14) 0.26914(14) 0.0275(5) Uani 1 1 d . . .
H8A H 0.8994 0.2479 0.3085 0.041 Uiso 1 1 calc R . .
H8B H 0.8120 0.1779 0.2628 0.041 Uiso 1 1 calc R . .
H8C H 0.8993 0.2161 0.2130 0.041 Uiso 1 1 calc R . .
C9 C 0.72202(14) -0.01437(12) 0.36286(13) 0.0184(4) Uani 1 1 d . . .
H9A H 0.7252 -0.0286 0.4239 0.022 Uiso 1 1 calc R . .
H9B H 0.6821 -0.0617 0.3276 0.022 Uiso 1 1 calc R . .
C10 C 0.65995(15) 0.06940(12) 0.34127(12) 0.0172(4) Uani 1 1 d . . .
C11 C 0.69586(14) 0.14522(13) 0.38884(12) 0.0172(4) Uani 1 1 d . . .
C12 C 0.62971(15) 0.22065(12) 0.37494(12) 0.0187(4) Uani 1 1 d . . .
C13 C 0.53635(15) 0.21747(13) 0.30976(12) 0.0211(4) Uani 1 1 d . . .
H13 H 0.4927 0.2683 0.2995 0.025 Uiso 1 1 calc R . .
C14 C 0.50266(15) 0.14517(14) 0.25882(12) 0.0208(4) Uani 1 1 d . . .
C15 C 0.56605(15) 0.07070(13) 0.27714(12) 0.0201(4) Uani 1 1 d . . .
H15 H 0.5445 0.0193 0.2449 0.024 Uiso 1 1 calc R . .
C16 C 0.65954(16) 0.30305(13) 0.42928(13) 0.0219(4) Uani 1 1 d . . .
C17 C 0.56854(18) 0.37103(14) 0.41091(15) 0.0303(5) Uani 1 1 d . . .
H17A H 0.5888 0.4211 0.4489 0.045 Uiso 1 1 calc R . .
H17B H 0.5012 0.3454 0.4211 0.045 Uiso 1 1 calc R . .
H17C H 0.5575 0.3900 0.3510 0.045 Uiso 1 1 calc R . .
C18 C 0.68051(18) 0.28171(14) 0.52566(13) 0.0274(5) Uani 1 1 d . . .
H18A H 0.6916 0.3358 0.5589 0.041 Uiso 1 1 calc R . .
H18B H 0.7455 0.2452 0.5414 0.041 Uiso 1 1 calc R . .
H18C H 0.6179 0.2505 0.5381 0.041 Uiso 1 1 calc R . .
C19 C 0.76246(17) 0.34474(14) 0.41028(14) 0.0285(5) Uani 1 1 d . . .
H19A H 0.7507 0.3584 0.3490 0.043 Uiso 1 1 calc R . .
H19B H 0.8234 0.3041 0.4259 0.043 Uiso 1 1 calc R . .
H19C H 0.7790 0.3983 0.4438 0.043 Uiso 1 1 calc R . .
C20 C 0.40150(15) 0.14578(14) 0.18573(13) 0.0235(4) Uani 1 1 d . . .
C21 C 0.3451(2) 0.23388(16) 0.17660(16) 0.0419(6) Uani 1 1 d . . .
H21A H 0.3200 0.2471 0.2292 0.063 Uiso 1 1 calc R . .
H21B H 0.2828 0.2324 0.1278 0.063 Uiso 1 1 calc R . .
H21C H 0.3963 0.2788 0.1669 0.063 Uiso 1 1 calc R . .
C22 C 0.31964(17) 0.07741(16) 0.20155(15) 0.0336(5) Uani 1 1 d . . .
H22A H 0.3530 0.0197 0.2046 0.050 Uiso 1 1 calc R . .
H22B H 0.2554 0.0788 0.1544 0.050 Uiso 1 1 calc R . .
H22C H 0.2981 0.0900 0.2558 0.050 Uiso 1 1 calc R . .
C23 C 0.43472(18) 0.12475(16) 0.10097(13) 0.0310(5) Uani 1 1 d . . .
H23A H 0.4858 0.1689 0.0895 0.046 Uiso 1 1 calc R . .
H23B H 0.3701 0.1245 0.0542 0.046 Uiso 1 1 calc R . .
H23C H 0.4695 0.0675 0.1051 0.046 Uiso 1 1 calc R . .
C24 C 0.38221(17) 0.08273(15) 0.44927(14) 0.0304(5) Uani 1 1 d . . .
H24A H 0.4398 0.0806 0.4158 0.036 Uiso 1 1 calc R . .
H24B H 0.4130 0.0610 0.5078 0.036 Uiso 1 1 calc R . .
C25 C 0.34352(19) 0.17414(16) 0.45358(16) 0.0387(6) Uani 1 1 d . . .
H25A H 0.3168 0.1963 0.3953 0.058 Uiso 1 1 calc R . .
H25B H 0.4037 0.2105 0.4833 0.058 Uiso 1 1 calc R . .
H25C H 0.2847 0.1755 0.4850 0.058 Uiso 1 1 calc R . .
C26 C 0.32679(18) -0.05597(14) 0.39137(15) 0.0298(5) Uani 1 1 d . . .
H26A H 0.3514 -0.0884 0.4457 0.036 Uiso 1 1 calc R . .
H26B H 0.3883 -0.0522 0.3620 0.036 Uiso 1 1 calc R . .
C27 C 0.23334(19) -0.10248(15) 0.33522(15) 0.0339(5) Uani 1 1 d . . .
H27A H 0.1752 -0.1106 0.3666 0.051 Uiso 1 1 calc R . .
H27B H 0.2577 -0.1593 0.3189 0.051 Uiso 1 1 calc R . .
H27C H 0.2061 -0.0680 0.2835 0.051 Uiso 1 1 calc R . .
N1 N 0.83462(13) -0.01083(11) 0.34826(10) 0.0170(3) Uani 1 1 d . . .
N2 N 0.96282(13) 0.12725(11) 0.30402(10) 0.0200(4) Uani 1 1 d . . .
O1 O 0.78862(10) 0.14544(9) 0.44743(8) 0.0195(3) Uani 1 1 d . . .
O2 O 1.07252(11) 0.00057(9) 0.45374(9) 0.0195(3) Uani 1 1 d . . .
O3 O 0.29263(11) 0.02952(9) 0.40925(9) 0.0254(3) Uani 1 1 d . . .
In1 In 0.935701(10) 0.085596(8) 0.441485(8) 0.01563(4) Uani 1 1 d . . .
I1 I 1.046394(11) 0.221705(9) 0.539796(9) 0.02700(4) Uani 1 1 d . . .
H1N H 0.8623(17) -0.0602(14) 0.3626(13) 0.018(6) Uiso 1 1 d . . .
H2O H 1.1244(19) 0.0134(16) 0.4466(15) 0.030(7) Uiso 1 1 d . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 110.94(15) . . ?
N2 C1 C6 115.02(17) . . ?
C2 C1 C6 110.15(17) . . ?
N2 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
N1 C2 C1 110.02(15) . . ?
N1 C2 C3 111.48(17) . . ?
C1 C2 C3 111.26(17) . . ?
N1 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C4 C3 C2 111.77(19) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.8(2) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.2(2) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 111.13(19) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 113.49(16) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 120.55(17) . . ?
C15 C10 C9 119.93(17) . . ?
C11 C10 C9 119.48(17) . . ?
O1 C11 C10 120.76(17) . . ?
O1 C11 C12 120.41(17) . . ?
C10 C11 C12 118.80(17) . . ?
C13 C12 C11 117.51(18) . . ?
C13 C12 C16 121.00(17) . . ?
C11 C12 C16 121.48(17) . . ?
C14 C13 C12 124.58(18) . . ?
C14 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
C13 C14 C15 116.53(17) . . ?
C13 C14 C20 122.70(18) . . ?
C15 C14 C20 120.77(18) . . ?
C10 C15 C14 121.80(18) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C19 107.87(17) . . ?
C17 C16 C12 111.86(16) . . ?
C19 C16 C12 110.39(16) . . ?
C17 C16 C18 107.31(17) . . ?
C19 C16 C18 108.38(17) . . ?
C12 C16 C18 110.89(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 108.04(18) . . ?
C21 C20 C14 111.93(18) . . ?
C22 C20 C14 110.53(17) . . ?
C21 C20 C23 108.27(19) . . ?
C22 C20 C23 108.76(18) . . ?
C14 C20 C23 109.23(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C25 108.96(18) . . ?
O3 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O3 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C27 109.02(18) . . ?
O3 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O3 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 N1 C9 113.72(14) . . ?
C2 N1 In1 114.83(12) . . ?
C9 N1 In1 109.84(11) . . ?
C2 N1 H1N 106.1(14) . . ?
C9 N1 H1N 106.1(14) . . ?
In1 N1 H1N 105.4(14) . . ?
C8 N2 C7 107.79(16) . . ?
C8 N2 C1 113.74(16) . . ?
C7 N2 C1 109.86(15) . . ?
C8 N2 In1 109.66(12) . . ?
C7 N2 In1 110.42(12) . . ?
C1 N2 In1 105.37(11) . . ?
C11 O1 In1 128.41(12) . . ?
In1 O2 In1 105.97(6) . 3_756 ?
In1 O2 H2O 124(2) . . ?
In1 O2 H2O 119(2) 3_756 . ?
C24 O3 C26 111.86(16) . . ?
O1 In1 O2 166.03(5) . . ?
O1 In1 O2 92.58(5) . 3_756 ?
O2 In1 O2 74.03(6) . 3_756 ?
O1 In1 N1 86.51(5) . . ?
O2 In1 N1 89.35(6) . . ?
O2 In1 N1 89.57(6) 3_756 . ?
O1 In1 N2 103.15(5) . . ?
O2 In1 N2 88.65(5) . . ?
O2 In1 N2 157.20(6) 3_756 . ?
N1 In1 N2 75.25(6) . . ?
O1 In1 I1 89.18(4) . . ?
O2 In1 I1 96.35(4) . . ?
O2 In1 I1 97.28(4) 3_756 . ?
N1 In1 I1 172.07(4) . . ?
N2 In1 I1 99.31(4) . . ?
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
C1 N2 1.500(3) . ?
C1 C2 1.526(3) . ?
C1 C6 1.532(3) . ?
C1 H1 1.0000 . ?
C2 N1 1.484(2) . ?
C2 C3 1.528(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.481(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.480(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.488(2) . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.389(3) . ?
C10 C11 1.412(3) . ?
C11 O1 1.331(2) . ?
C11 C12 1.419(3) . ?
C12 C13 1.394(3) . ?
C12 C16 1.536(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 C20 1.532(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.534(3) . ?
C16 C19 1.535(3) . ?
C16 C18 1.539(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(3) . ?
C20 C22 1.532(3) . ?
C20 C23 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O3 1.430(2) . ?
C24 C25 1.495(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O3 1.432(3) . ?
C26 C27 1.500(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 In1 2.2855(16) . ?
N1 H1N 0.85(2) . ?
N2 In1 2.3788(16) . ?
O1 In1 2.0908(12) . ?
O2 In1 2.1402(14) . ?
O2 In1 2.1533(14) 3_756 ?
O2 H2O 0.71(2) . ?
In1 O2 2.1533(14) 3_756 ?
In1 I1 2.8024(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 N1 -52.1(2) . . . . ?
C6 C1 C2 N1 179.40(17) . . . . ?
N2 C1 C2 C3 -176.14(16) . . . . ?
C6 C1 C2 C3 55.3(2) . . . . ?
N1 C2 C3 C4 -178.41(18) . . . . ?
C1 C2 C3 C4 -55.2(2) . . . . ?
C2 C3 C4 C5 55.1(3) . . . . ?
C3 C4 C5 C6 -56.0(3) . . . . ?
C4 C5 C6 C1 57.3(3) . . . . ?
N2 C1 C6 C5 177.29(18) . . . . ?
C2 C1 C6 C5 -56.5(2) . . . . ?
N1 C9 C10 C15 118.26(19) . . . . ?
N1 C9 C10 C11 -64.1(2) . . . . ?
C15 C10 C11 O1 -176.65(17) . . . . ?
C9 C10 C11 O1 5.7(3) . . . . ?
C15 C10 C11 C12 5.2(3) . . . . ?
C9 C10 C11 C12 -172.43(16) . . . . ?
O1 C11 C12 C13 176.91(17) . . . . ?
C10 C11 C12 C13 -4.9(3) . . . . ?
O1 C11 C12 C16 -2.9(3) . . . . ?
C10 C11 C12 C16 175.24(17) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C16 C12 C13 C14 -178.82(19) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C12 C13 C14 C20 -177.75(18) . . . . ?
C11 C10 C15 C14 -1.7(3) . . . . ?
C9 C10 C15 C14 175.90(18) . . . . ?
C13 C14 C15 C10 -1.9(3) . . . . ?
C20 C14 C15 C10 177.93(18) . . . . ?
C13 C12 C16 C17 8.0(3) . . . . ?
C11 C12 C16 C17 -172.15(18) . . . . ?
C13 C12 C16 C19 -112.1(2) . . . . ?
C11 C12 C16 C19 67.7(2) . . . . ?
C13 C12 C16 C18 127.79(19) . . . . ?
C11 C12 C16 C18 -52.4(2) . . . . ?
C13 C14 C20 C21 0.3(3) . . . . ?
C15 C14 C20 C21 -179.5(2) . . . . ?
C13 C14 C20 C22 -120.2(2) . . . . ?
C15 C14 C20 C22 60.0(2) . . . . ?
C13 C14 C20 C23 120.2(2) . . . . ?
C15 C14 C20 C23 -59.6(2) . . . . ?
C1 C2 N1 C9 153.36(16) . . . . ?
C3 C2 N1 C9 -82.7(2) . . . . ?
C1 C2 N1 In1 25.63(19) . . . . ?
C3 C2 N1 In1 149.57(14) . . . . ?
C10 C9 N1 C2 -64.3(2) . . . . ?
C10 C9 N1 In1 65.95(17) . . . . ?
C2 C1 N2 C8 -69.8(2) . . . . ?
C6 C1 N2 C8 56.0(2) . . . . ?
C2 C1 N2 C7 169.28(16) . . . . ?
C6 C1 N2 C7 -64.9(2) . . . . ?
C2 C1 N2 In1 50.33(16) . . . . ?
C6 C1 N2 In1 176.17(14) . . . . ?
C10 C11 O1 In1 39.4(2) . . . . ?
C12 C11 O1 In1 -142.51(15) . . . . ?
C25 C24 O3 C26 171.26(18) . . . . ?
C27 C26 O3 C24 -169.45(18) . . . . ?
C11 O1 In1 O2 -98.9(2) . . . . ?
C11 O1 In1 O2 -115.26(15) . . . 3_756 ?
C11 O1 In1 N1 -25.85(15) . . . . ?
C11 O1 In1 N2 48.11(16) . . . . ?
C11 O1 In1 I1 147.48(15) . . . . ?
In1 O2 In1 O1 -17.0(2) 3_756 . . . ?
In1 O2 In1 O2 0.0 3_756 . . 3_756 ?
In1 O2 In1 N1 -89.74(7) 3_756 . . . ?
In1 O2 In1 N2 -165.00(7) 3_756 . . . ?
In1 O2 In1 I1 95.79(5) 3_756 . . . ?
C2 N1 In1 O1 105.34(13) . . . . ?
C9 N1 In1 O1 -24.32(12) . . . . ?
C2 N1 In1 O2 -88.01(13) . . . . ?
C9 N1 In1 O2 142.33(12) . . . . ?
C2 N1 In1 O2 -162.04(13) . . . 3_756 ?
C9 N1 In1 O2 68.29(12) . . . 3_756 ?
C2 N1 In1 N2 0.76(12) . . . . ?
C9 N1 In1 N2 -128.90(13) . . . . ?
C2 N1 In1 I1 48.1(4) . . . . ?
C9 N1 In1 I1 -81.5(3) . . . . ?
C8 N2 In1 O1 13.25(14) . . . . ?
C7 N2 In1 O1 131.88(13) . . . . ?
C1 N2 In1 O1 -109.54(11) . . . . ?
C8 N2 In1 O2 -174.31(13) . . . . ?
C7 N2 In1 O2 -55.68(13) . . . . ?
C1 N2 In1 O2 62.90(11) . . . . ?
C8 N2 In1 O2 145.73(15) . . . 3_756 ?
C7 N2 In1 O2 -95.64(18) . . . 3_756 ?
C1 N2 In1 O2 22.9(2) . . . 3_756 ?
C8 N2 In1 N1 96.00(13) . . . . ?
C7 N2 In1 N1 -145.37(14) . . . . ?
C1 N2 In1 N1 -26.79(11) . . . . ?
C8 N2 In1 I1 -78.09(13) . . . . ?
C7 N2 In1 I1 40.54(13) . . . . ?
C1 N2 In1 I1 159.12(10) . . . . ?
