#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315741.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_4315741
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            'C29.5 H57 Cl In2 N2 O'
_chemical_formula_weight         720.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.765(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.904(3)
_cell_length_b                   13.314(2)
_cell_length_c                   25.413(5)
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.79
_cell_volume                     6568.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37164
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+23.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                5958
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100185m_si_001_2.cif
_cod_data_source_block           pm009
_cod_original_cell_volume        6569.0(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29.50 H57 Cl In2 N2 O'
_cod_database_code               4315741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.3559(2) 0.1160(4) 0.1502(2) 0.0477(12) Uani 1 1 d . . .
H1A H 0.3364 0.1265 0.1091 0.072 Uiso 1 1 calc R . .
H1B H 0.3577 0.0439 0.1583 0.072 Uiso 1 1 calc R . .
H1C H 0.4026 0.1440 0.1657 0.072 Uiso 1 1 calc R . .
C2 C 0.2799(3) 0.3467(3) 0.1905(2) 0.0474(12) Uani 1 1 d . . .
H2A H 0.3016 0.3705 0.2296 0.071 Uiso 1 1 calc R . .
H2B H 0.2306 0.3625 0.1762 0.071 Uiso 1 1 calc R . .
H2C H 0.3013 0.3800 0.1667 0.071 Uiso 1 1 calc R . .
C3 C 0.2338(3) -0.0457(5) 0.0345(2) 0.0611(15) Uani 1 1 d . . .
H3A H 0.2535 -0.1133 0.0389 0.092 Uiso 1 1 calc R . .
H3B H 0.2704 0.0041 0.0408 0.092 Uiso 1 1 calc R . .
H3C H 0.1993 -0.0380 -0.0039 0.092 Uiso 1 1 calc R . .
C4 C 0.0836(3) -0.0559(5) 0.0819(3) 0.0678(17) Uani 1 1 d . . .
H4A H 0.0547 -0.0481 0.0417 0.102 Uiso 1 1 calc R . .
H4B H 0.0679 -0.0096 0.1045 0.102 Uiso 1 1 calc R . .
H4C H 0.0802 -0.1251 0.0937 0.102 Uiso 1 1 calc R . .
C5 C 0.4268(3) 0.2249(6) 0.2953(3) 0.086(2) Uani 1 1 d . . .
H5A H 0.4653 0.2065 0.3300 0.129 Uiso 1 1 calc R . .
H5B H 0.4088 0.2907 0.3003 0.129 Uiso 1 1 calc R . .
H5C H 0.4428 0.2280 0.2636 0.129 Uiso 1 1 calc R . .
C6 C 0.4009(3) 0.0496(5) 0.2851(3) 0.086(2) Uani 1 1 d . . .
H6A H 0.4396 0.0401 0.3212 0.129 Uiso 1 1 calc R . .
H6B H 0.4171 0.0418 0.2537 0.129 Uiso 1 1 calc R . .
H6C H 0.3653 -0.0006 0.2816 0.129 Uiso 1 1 calc R . .
C7 C 0.3360(2) 0.1611(4) 0.32244(19) 0.0454(12) Uani 1 1 d . . .
H7 H 0.3290 0.2348 0.3256 0.055 Uiso 1 1 calc R . .
C8 C 0.3750(3) 0.1237(5) 0.3818(2) 0.0737(19) Uani 1 1 d . . .
H8A H 0.3821 0.0503 0.3809 0.088 Uiso 1 1 calc R . .
H8B H 0.4209 0.1563 0.3970 0.088 Uiso 1 1 calc R . .
C9 C 0.3375(4) 0.1456(5) 0.4193(2) 0.080(2) Uani 1 1 d . . .
H9A H 0.3320 0.2192 0.4216 0.095 Uiso 1 1 calc R . .
H9B H 0.3642 0.1205 0.4579 0.095 Uiso 1 1 calc R . .
C10 C 0.2688(4) 0.0971(4) 0.3974(2) 0.0705(19) Uani 1 1 d . . .
H10A H 0.2435 0.1143 0.4222 0.085 Uiso 1 1 calc R . .
H10B H 0.2745 0.0232 0.3980 0.085 Uiso 1 1 calc R . .
C11 C 0.2280(3) 0.1309(4) 0.33797(19) 0.0473(12) Uani 1 1 d . . .
H11A H 0.2171 0.2032 0.3384 0.057 Uiso 1 1 calc R . .
H11B H 0.1839 0.0936 0.3235 0.057 Uiso 1 1 calc R . .
C12 C 0.2658(2) 0.1147(3) 0.29858(17) 0.0351(10) Uani 1 1 d . . .
H12 H 0.2709 0.0409 0.2941 0.042 Uiso 1 1 calc R . .
C13 C 0.16176(19) 0.1100(3) 0.21192(16) 0.0297(9) Uani 1 1 d . . .
H13A H 0.1365 0.1007 0.2377 0.036 Uiso 1 1 calc R . .
H13B H 0.1695 0.0428 0.1986 0.036 Uiso 1 1 calc R . .
C14 C 0.12004(18) 0.1714(3) 0.16299(16) 0.0273(8) Uani 1 1 d . . .
C15 C 0.06140(19) 0.2169(3) 0.16314(17) 0.0307(9) Uani 1 1 d . . .
H15 H 0.0491 0.2099 0.1954 0.037 Uiso 1 1 calc R . .
C16 C 0.0204(2) 0.2719(3) 0.11840(17) 0.0320(9) Uani 1 1 d . . .
C17 C 0.0424(2) 0.2829(4) 0.07443(19) 0.0387(11) Uani 1 1 d . . .
H17 H 0.0145 0.3216 0.0429 0.046 Uiso 1 1 calc R . .
C18 C 0.1017(2) 0.2425(3) 0.07242(17) 0.0322(9) Uani 1 1 d . . .
C19 C 0.13967(18) 0.1826(3) 0.11742(16) 0.0255(8) Uani 1 1 d . . .
C20 C -0.0488(2) 0.3134(4) 0.1141(2) 0.0427(11) Uani 1 1 d . . .
C21 C -0.0601(2) 0.4165(4) 0.0881(2) 0.0462(12) Uani 1 1 d . . .
H21A H -0.0594 0.4127 0.0498 0.069 Uiso 1 1 calc R . .
H21B H -0.0235 0.4615 0.1113 0.069 Uiso 1 1 calc R . .
H21C H -0.1048 0.4423 0.0861 0.069 Uiso 1 1 calc R . .
C22 C -0.1036(2) 0.2436(4) 0.0774(3) 0.0654(17) Uani 1 1 d . . .
H22A H -0.0980 0.1775 0.0955 0.098 Uiso 1 1 calc R . .
H22B H -0.0993 0.2370 0.0404 0.098 Uiso 1 1 calc R . .
H22C H -0.1491 0.2707 0.0722 0.098 Uiso 1 1 calc R . .
C23 C -0.0539(3) 0.3219(5) 0.1712(3) 0.075(2) Uani 1 1 d . . .
H23A H -0.0971 0.3553 0.1675 0.112 Uiso 1 1 calc R . .
H23B H -0.0150 0.3613 0.1964 0.112 Uiso 1 1 calc R . .
H23C H -0.0528 0.2546 0.1872 0.112 Uiso 1 1 calc R . .
C24 C 0.1219(2) 0.2632(4) 0.02204(19) 0.0421(11) Uani 1 1 d . . .
C25 C 0.1930(3) 0.3040(5) 0.0403(2) 0.0643(16) Uani 1 1 d . . .
H25A H 0.2253 0.2562 0.0659 0.096 Uiso 1 1 calc R . .
H25B H 0.1954 0.3680 0.0600 0.096 Uiso 1 1 calc R . .
H25C H 0.2051 0.3147 0.0070 0.096 Uiso 1 1 calc R . .
C26 C 0.0736(4) 0.3382(7) -0.0182(3) 0.136(4) Uani 1 1 d . . .
H26A H 0.0779 0.4033 0.0008 0.204 Uiso 1 1 calc R . .
H26B H 0.0261 0.3141 -0.0297 0.204 Uiso 1 1 calc R . .
H26C H 0.0856 0.3457 -0.0518 0.204 Uiso 1 1 calc R . .
C27 C 0.1187(4) 0.1686(5) -0.0105(2) 0.077(2) Uani 1 1 d . . .
H27A H 0.1249 0.1845 -0.0460 0.116 Uiso 1 1 calc R . .
H27B H 0.0737 0.1366 -0.0190 0.116 Uiso 1 1 calc R . .
H27C H 0.1552 0.1229 0.0121 0.116 Uiso 1 1 calc R . .
C28 C 0.5000 0.4553(9) 0.2500 0.118(5) Uani 1 2 d S . .
H28A H 0.4656 0.4102 0.2559 0.142 Uiso 0.50 1 calc PR . .
H28B H 0.5344 0.4102 0.2441 0.142 Uiso 0.50 1 calc PR . .
C29 C 0.4662(6) 0.4954(7) 0.1983(5) 0.164(6) Uani 1 1 d . . .
H29A H 0.4300 0.5377 0.2034 0.197 Uiso 1 1 calc R . .
H29B H 0.4996 0.5429 0.1928 0.197 Uiso 1 1 calc R . .
C30 C 0.4352(5) 0.4527(7) 0.1474(4) 0.129(4) Uani 1 1 d . . .
H30A H 0.4459 0.3808 0.1500 0.193 Uiso 1 1 calc R . .
H30B H 0.4518 0.4842 0.1200 0.193 Uiso 1 1 calc R . .
H30C H 0.3853 0.4619 0.1350 0.193 Uiso 1 1 calc R . .
N1 N 0.37237(18) 0.1497(3) 0.28331(17) 0.0498(11) Uani 1 1 d . . .
N2 N 0.22838(17) 0.1582(3) 0.24278(14) 0.0276(7) Uani 1 1 d . . .
O1 O 0.19775(12) 0.13469(19) 0.11956(11) 0.0246(6) Uani 1 1 d . . .
In1 In 0.293412(13) 0.18869(2) 0.187928(12) 0.02869(8) Uani 1 1 d . . .
In2 In 0.186629(17) -0.02372(3) 0.094006(15) 0.04191(10) Uani 1 1 d . . .
Cl1 Cl 0.25967(9) -0.09036(13) 0.18217(8) 0.0809(5) Uani 1 1 d . . .
H2 H 0.220(2) 0.214(3) 0.2497(18) 0.025(12) 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'
Cl Cl 0.1484 0.1585 '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
In1 C1 H1A 109.5 . . ?
In1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
In1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
In1 C2 H2A 109.5 . . ?
In1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
In1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
In2 C3 H3A 109.5 . . ?
In2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
In2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
In2 C4 H4A 109.5 . . ?
In2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
In2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C12 111.1(4) . . ?
N1 C7 C8 114.9(4) . . ?
C12 C7 C8 110.7(5) . . ?
N1 C7 H7 106.5 . . ?
C12 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C9 C8 C7 111.3(5) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 110.2(5) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.6(5) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C7 108.7(4) . . ?
N2 C12 C11 111.5(4) . . ?
C7 C12 C11 110.5(4) . . ?
N2 C12 H12 108.7 . . ?
C7 C12 H12 108.7 . . ?
C11 C12 H12 108.7 . . ?
N2 C13 C14 110.8(3) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 C13 119.6(4) . . ?
C19 C14 C13 120.2(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 116.4(4) . . ?
C15 C16 C20 123.1(4) . . ?
C17 C16 C20 120.3(4) . . ?
C16 C17 C18 124.9(4) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C19 116.6(4) . . ?
C17 C18 C24 120.0(4) . . ?
C19 C18 C24 123.5(4) . . ?
O1 C19 C14 117.3(3) . . ?
O1 C19 C18 122.5(3) . . ?
C14 C19 C18 120.2(3) . . ?
C23 C20 C22 109.8(5) . . ?
C23 C20 C21 107.6(4) . . ?
C22 C20 C21 109.4(4) . . ?
C23 C20 C16 111.5(4) . . ?
C22 C20 C16 107.8(4) . . ?
C21 C20 C16 110.7(4) . . ?
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 . . ?
C25 C24 C27 108.4(5) . . ?
C25 C24 C18 111.3(4) . . ?
C27 C24 C18 110.1(4) . . ?
C25 C24 C26 108.0(5) . . ?
C27 C24 C26 107.4(6) . . ?
C18 C24 C26 111.4(4) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C29 133.4(13) 2_655 . ?
C29 C28 H28A 103.9 2_655 . ?
C29 C28 H28A 103.9 . . ?
C29 C28 H28B 103.9 2_655 . ?
C29 C28 H28B 103.9 . . ?
H28A C28 H28B 105.4 . . ?
C30 C29 C28 131.5(10) . . ?
C30 C29 H29A 104.4 . . ?
C28 C29 H29A 104.4 . . ?
C30 C29 H29B 104.4 . . ?
C28 C29 H29B 104.4 . . ?
H29A C29 H29B 105.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 N1 C5 110.1(5) . . ?
C6 N1 C7 112.5(5) . . ?
C5 N1 C7 110.3(5) . . ?
C6 N1 In1 110.2(3) . . ?
C5 N1 In1 104.5(4) . . ?
C7 N1 In1 108.9(2) . . ?
C12 N2 C13 113.9(3) . . ?
C12 N2 In1 115.6(3) . . ?
C13 N2 In1 114.0(2) . . ?
C12 N2 H2 104(3) . . ?
C13 N2 H2 106(3) . . ?
In1 N2 H2 101(3) . . ?
C19 O1 In2 116.5(2) . . ?
C19 O1 In1 114.3(2) . . ?
In2 O1 In1 120.49(11) . . ?
C1 In1 C2 125.2(2) . . ?
C1 In1 O1 91.46(15) . . ?
C2 In1 O1 104.62(16) . . ?
C1 In1 N2 142.22(17) . . ?
C2 In1 N2 92.38(17) . . ?
O1 In1 N2 81.67(11) . . ?
C1 In1 N1 92.82(18) . . ?
C2 In1 N1 103.28(18) . . ?
O1 In1 N1 142.27(13) . . ?
N2 In1 N1 72.25(13) . . ?
C4 In2 C3 126.3(2) . . ?
C4 In2 O1 103.28(18) . . ?
C3 In2 O1 108.60(19) . . ?
C4 In2 Cl1 109.17(19) . . ?
C3 In2 Cl1 108.55(16) . . ?
O1 In2 Cl1 96.88(8) . . ?
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 In1 2.120(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 In1 2.127(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 In2 2.110(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 In2 2.104(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.460(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.454(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N1 1.466(7) . ?
C7 C12 1.498(6) . ?
C7 C8 1.509(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.469(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.483(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.502(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.503(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.461(5) . ?
C12 H12 1.0000 . ?
C13 N2 1.469(5) . ?
C13 C14 1.473(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.369(5) . ?
C14 C19 1.373(5) . ?
C15 C16 1.356(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(6) . ?
C16 C20 1.516(5) . ?
C17 C18 1.370(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 C24 1.515(6) . ?
C19 O1 1.354(4) . ?
C20 C23 1.498(7) . ?
C20 C22 1.500(7) . ?
C20 C21 1.505(7) . ?
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 C25 1.485(7) . ?
C24 C27 1.494(8) . ?
C24 C26 1.516(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.349(11) 2_655 ?
C28 C29 1.349(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.341(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 In1 2.430(4) . ?
N2 In1 2.315(3) . ?
N2 H2 0.80(4) . ?
O1 In2 2.194(3) . ?
O1 In1 2.227(3) . ?
In2 Cl1 2.3668(18) . ?
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
N1 C7 C8 C9 175.2(5) . . . . ?
C12 C7 C8 C9 -57.9(7) . . . . ?
C7 C8 C9 C10 59.3(7) . . . . ?
C8 C9 C10 C11 -57.2(7) . . . . ?
C9 C10 C11 C12 54.6(6) . . . . ?
N1 C7 C12 N2 -54.9(5) . . . . ?
C8 C7 C12 N2 176.2(4) . . . . ?
N1 C7 C12 C11 -177.5(4) . . . . ?
C8 C7 C12 C11 53.5(5) . . . . ?
C10 C11 C12 N2 -173.7(4) . . . . ?
C10 C11 C12 C7 -52.7(5) . . . . ?
N2 C13 C14 C15 -111.8(4) . . . . ?
N2 C13 C14 C19 68.4(5) . . . . ?
C19 C14 C15 C16 1.6(7) . . . . ?
C13 C14 C15 C16 -178.2(4) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C14 C15 C16 C20 172.8(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C20 C16 C17 C18 -175.3(5) . . . . ?
C16 C17 C18 C19 3.1(7) . . . . ?
C16 C17 C18 C24 -177.8(5) . . . . ?
C15 C14 C19 O1 -179.3(4) . . . . ?
C13 C14 C19 O1 0.5(6) . . . . ?
C15 C14 C19 C18 2.2(6) . . . . ?
C13 C14 C19 C18 -178.1(4) . . . . ?
C17 C18 C19 O1 177.2(4) . . . . ?
C24 C18 C19 O1 -1.9(7) . . . . ?
C17 C18 C19 C14 -4.3(6) . . . . ?
C24 C18 C19 C14 176.6(4) . . . . ?
C15 C16 C20 C23 22.0(7) . . . . ?
C17 C16 C20 C23 -162.5(5) . . . . ?
C15 C16 C20 C22 -98.6(5) . . . . ?
C17 C16 C20 C22 76.8(6) . . . . ?
C15 C16 C20 C21 141.7(5) . . . . ?
C17 C16 C20 C21 -42.8(6) . . . . ?
C17 C18 C24 C25 126.2(5) . . . . ?
C19 C18 C24 C25 -54.7(6) . . . . ?
C17 C18 C24 C27 -113.5(5) . . . . ?
C19 C18 C24 C27 65.6(6) . . . . ?
C17 C18 C24 C26 5.6(8) . . . . ?
C19 C18 C24 C26 -175.3(6) . . . . ?
C29 C28 C29 C30 177.3(18) 2_655 . . . ?
C12 C7 N1 C6 -78.4(5) . . . . ?
C8 C7 N1 C6 48.3(6) . . . . ?
C12 C7 N1 C5 158.2(4) . . . . ?
C8 C7 N1 C5 -75.1(6) . . . . ?
C12 C7 N1 In1 44.1(4) . . . . ?
C8 C7 N1 In1 170.8(4) . . . . ?
C7 C12 N2 C13 172.9(4) . . . . ?
C11 C12 N2 C13 -65.1(5) . . . . ?
C7 C12 N2 In1 38.0(4) . . . . ?
C11 C12 N2 In1 160.0(3) . . . . ?
C14 C13 N2 C12 166.5(3) . . . . ?
C14 C13 N2 In1 -57.9(4) . . . . ?
C14 C19 O1 In2 83.4(4) . . . . ?
C18 C19 O1 In2 -98.1(4) . . . . ?
C14 C19 O1 In1 -64.4(4) . . . . ?
C18 C19 O1 In1 114.1(4) . . . . ?
C19 O1 In1 C1 -165.0(3) . . . . ?
In2 O1 In1 C1 48.54(18) . . . . ?
C19 O1 In1 C2 -38.0(3) . . . . ?
In2 O1 In1 C2 175.56(17) . . . . ?
C19 O1 In1 N2 52.3(2) . . . . ?
In2 O1 In1 N2 -94.14(15) . . . . ?
C19 O1 In1 N1 98.5(3) . . . . ?
In2 O1 In1 N1 -48.0(2) . . . . ?
C12 N2 In1 C1 59.5(4) . . . . ?
C13 N2 In1 C1 -75.3(4) . . . . ?
C12 N2 In1 C2 -114.5(3) . . . . ?
C13 N2 In1 C2 110.6(3) . . . . ?
C12 N2 In1 O1 141.1(3) . . . . ?
C13 N2 In1 O1 6.2(3) . . . . ?
C12 N2 In1 N1 -11.3(3) . . . . ?
C13 N2 In1 N1 -146.2(3) . . . . ?
C6 N1 In1 C1 -38.3(4) . . . . ?
C5 N1 In1 C1 80.0(4) . . . . ?
C7 N1 In1 C1 -162.1(3) . . . . ?
C6 N1 In1 C2 -165.4(4) . . . . ?
C5 N1 In1 C2 -47.2(4) . . . . ?
C7 N1 In1 C2 70.7(4) . . . . ?
C6 N1 In1 O1 57.8(5) . . . . ?
C5 N1 In1 O1 176.0(3) . . . . ?
C7 N1 In1 O1 -66.1(4) . . . . ?
C6 N1 In1 N2 106.3(4) . . . . ?
C5 N1 In1 N2 -135.4(4) . . . . ?
C7 N1 In1 N2 -17.5(3) . . . . ?
C19 O1 In2 C4 -6.2(3) . . . . ?
In1 O1 In2 C4 139.5(2) . . . . ?
C19 O1 In2 C3 129.9(3) . . . . ?
In1 O1 In2 C3 -84.3(2) . . . . ?
C19 O1 In2 Cl1 -117.8(2) . . . . ?
In1 O1 In2 Cl1 27.93(13) . . . . ?
