#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2203351.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_2203351
loop_
_publ_author_name
'Aris, Damian R.'
'Barker, James'
'Errington, William'
'Wallbridge, Malcolm G. H.'
_publ_section_title
;
Bis(N,N'-diphenylacetamidinato)ethylindium(III)
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m302
_journal_page_last             m303
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[In (C2 H5) (C14 H13 N2)2]'
_chemical_formula_moiety       'C30 H31 In N4'
_chemical_formula_sum          'C30 H31 In N4'
_chemical_formula_weight       562.41
_symmetry_cell_setting         triclinic
_symmetry_space_group_name_H-M 'P -1'
_audit_creation_method         'WinGX routine CIF_UPDATE'
_cell_angle_alpha              107.11(5)
_cell_angle_beta               94.83(5)
_cell_angle_gamma              111.92(4)
_cell_formula_units_Z          2
_cell_length_a                 10.056(4)
_cell_length_b                 12.014(7)
_cell_length_c                 12.842(8)
_cell_measurement_reflns_used  18
_cell_measurement_temperature  240(2)
_cell_measurement_theta_max    11
_cell_measurement_theta_min    10
_cell_volume                   1342.3(15)
_computing_cell_refinement     'Siemens P3R3 software'
_computing_data_collection     'Siemens P3R3 software'
_computing_data_reduction      'SHELXTL-Plus (Sheldrick, 1994)'
_computing_molecular_graphics  'SHELXTL/PC (Sheldick, 1994)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS90 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Siemens P3/R3'
_diffrn_measurement_method     \w-2\q
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.076
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_l_max     14
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_number          4504
_diffrn_reflns_theta_full      24.1
_diffrn_reflns_theta_max       24.1
_diffrn_reflns_theta_min       2.1
_diffrn_standards_decay_%      6
_diffrn_standards_interval_count 200
_diffrn_standards_number       3
_exptl_absorpt_coefficient_mu  0.905
_exptl_absorpt_correction_T_max 0.792
_exptl_absorpt_correction_T_min 0.731
_exptl_absorpt_correction_type Gaussian
_exptl_absorpt_process_details '(Alcock, 1970)'
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.392
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           576
_exptl_crystal_size_max        0.37
_exptl_crystal_size_mid        0.35
_exptl_crystal_size_min        0.27
_refine_diff_density_max       1.15
_refine_diff_density_min       -1.23
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.05
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   319
_refine_ls_number_reflns       4232
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.05
_refine_ls_R_factor_gt         0.048
_refine_ls_shift/su_max        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2286P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_ref       0.124
_reflns_number_gt              3640
_reflns_number_total           4232
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
In1 0.12291(4) 0.15701(3) 0.33165(3) 0.03694(15) Uani d . 1 . . In
N1 0.1313(5) 0.0015(4) 0.1834(3) 0.0417(10) Uani d . 1 . . N
N2 0.3051(4) 0.1979(4) 0.2382(3) 0.0404(9) Uani d . 1 . . N
N3 0.0604(5) 0.3194(4) 0.3226(4) 0.0417(9) Uani d . 1 . . N
N4 -0.1098(5) 0.1197(4) 0.2709(4) 0.0418(10) Uani d . 1 . . N
C1 0.0576(5) -0.1319(5) 0.1198(4) 0.0407(11) Uani d . 1 . . C
C2 0.0503(6) -0.2185(5) 0.1722(5) 0.0517(13) Uani d . 1 . . C
H2 0.0992 -0.1887 0.2472 0.062 Uiso calc R 1 . . H
C3 -0.0285(8) -0.3491(6) 0.1153(6) 0.0664(17) Uani d . 1 . . C
H3 -0.0321 -0.4074 0.1515 0.08 Uiso calc R 1 . . H
C4 -0.1017(7) -0.3935(6) 0.0052(6) 0.0678(18) Uani d . 1 . . C
H4 -0.1557 -0.4819 -0.0335 0.081 Uiso calc R 1 . . H
C5 -0.0950(7) -0.3073(6) -0.0474(5) 0.0625(16) Uani d . 1 . . C
H5 -0.1455 -0.3371 -0.122 0.075 Uiso calc R 1 . . H
C6 -0.0140(6) -0.1765(5) 0.0092(5) 0.0516(13) Uani d . 1 . . C
H6 -0.0079 -0.1183 -0.0277 0.062 Uiso calc R 1 . . H
C7 0.2542(5) 0.0804(5) 0.1657(4) 0.0384(11) Uani d . 1 . . C
C8 0.3277(6) 0.0363(5) 0.0746(5) 0.0483(13) Uani d . 1 . . C
H8A 0.2862 0.0414 0.006 0.072 Uiso calc R 1 . . H
H8B 0.312 -0.0516 0.0627 0.072 Uiso calc R 1 . . H
H8C 0.4323 0.0908 0.0962 0.072 Uiso calc R 1 . . H
C9 0.4351(5) 0.3033(5) 0.2430(4) 0.0410(11) Uani d . 1 . . C
C10 0.4667(6) 0.3394(5) 0.1516(5) 0.0497(13) Uani d . 1 . . C
H10 0.4046 0.289 0.0806 0.06 Uiso calc R 1 . . H
C11 0.5897(7) 0.4498(6) 0.1647(5) 0.0578(15) Uani d . 1 . . C
H11 0.6119 0.4723 0.102 0.069 Uiso calc R 1 . . H
C12 0.6793(6) 0.5264(5) 0.2681(6) 0.0572(15) Uani d . 1 . . C
H12 0.7606 0.6023 0.2764 0.069 Uiso calc R 1 . . H
C13 0.6495(6) 0.4917(5) 0.3604(5) 0.0526(14) Uani d . 1 . . C
H13 0.711 0.5435 0.4313 0.063 Uiso calc R 1 . . H
C14 0.5287(6) 0.3804(5) 0.3474(4) 0.0438(12) Uani d . 1 . . C
H14 0.5094 0.3564 0.4098 0.053 Uiso calc R 1 . . H
C15 -0.2522(6) 0.0191(5) 0.2433(4) 0.0412(11) Uani d . 1 . . C
C16 -0.2677(7) -0.1050(5) 0.1908(5) 0.0526(14) Uani d . 1 . . C
H16 -0.1861 -0.1195 0.1713 0.063 Uiso calc R 1 . . H
C17 -0.4043(8) -0.2089(6) 0.1666(5) 0.0630(16) Uani d . 1 . . C
H17 -0.4138 -0.293 0.1318 0.076 Uiso calc R 1 . . H
C18 -0.5247(7) -0.1882(7) 0.1939(5) 0.0670(18) Uani d . 1 . . C
H18 -0.6169 -0.2578 0.1755 0.08 Uiso calc R 1 . . H
C19 -0.5100(7) -0.0663(7) 0.2478(6) 0.0641(16) Uani d . 1 . . C
H19 -0.5922 -0.0525 0.2671 0.077 Uiso calc R 1 . . H
C20 -0.3743(6) 0.0372(6) 0.2742(5) 0.0504(13) Uani d . 1 . . C
H20 -0.3647 0.1203 0.3132 0.061 Uiso calc R 1 . . H
C21 -0.0809(6) 0.2392(5) 0.2766(4) 0.0428(12) Uani d . 1 . . C
C22 -0.1887(6) 0.2766(6) 0.2218(5) 0.0528(14) Uani d . 1 . . C
H22A -0.1362 0.3427 0.1929 0.079 Uiso calc R 1 . . H
H22B -0.2388 0.3089 0.2764 0.079 Uiso calc R 1 . . H
H22C -0.2602 0.2021 0.161 0.079 Uiso calc R 1 . . H
C23 0.1225(6) 0.4534(4) 0.3489(4) 0.0402(11) Uani d . 1 . . C
C24 0.2687(6) 0.5140(5) 0.3427(4) 0.0474(12) Uani d . 1 . . C
H24 0.3199 0.464 0.3159 0.057 Uiso calc R 1 . . H
C25 0.3398(6) 0.6456(5) 0.3751(5) 0.0525(13) Uani d . 1 . . C
H25 0.438 0.684 0.3696 0.063 Uiso calc R 1 . . H
C26 0.2668(7) 0.7215(5) 0.4157(5) 0.0568(15) Uani d . 1 . . C
H26 0.3156 0.8113 0.4395 0.068 Uiso calc R 1 . . H
C27 0.1224(8) 0.6636(6) 0.4206(5) 0.0610(16) Uani d . 1 . . C
H27 0.0718 0.7147 0.4459 0.073 Uiso calc R 1 . . H
C28 0.0485(7) 0.5299(5) 0.3886(5) 0.0503(13) Uani d . 1 . . C
H28 -0.0499 0.492 0.3939 0.06 Uiso calc R 1 . . H
C29 0.1903(7) 0.1478(6) 0.4917(4) 0.0538(14) Uani d . 1 . . C
H29A 0.2563 0.2343 0.5426 0.065 Uiso calc R 1 . . H
H29B 0.1035 0.1178 0.5228 0.065 Uiso calc R 1 . . H
C30 0.2663(10) 0.0614(8) 0.4864(6) 0.087(2) Uani d . 1 . . C
H30A 0.1965 -0.0269 0.4475 0.13 Uiso calc R 1 . . H
H30B 0.3073 0.0717 0.5616 0.13 Uiso calc R 1 . . H
H30C 0.3447 0.0832 0.4468 0.13 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
In1 0.0373(2) 0.0339(2) 0.0448(2) 0.01784(15) 0.00913(15) 0.01713(15)
N1 0.041(2) 0.041(2) 0.044(2) 0.018(2) 0.0085(19) 0.0137(19)
N2 0.040(2) 0.032(2) 0.046(2) 0.0146(18) 0.0126(19) 0.0108(18)
N3 0.042(2) 0.035(2) 0.055(2) 0.0193(19) 0.014(2) 0.0197(19)
N4 0.039(2) 0.036(2) 0.053(2) 0.0178(19) 0.0094(19) 0.0168(19)
C1 0.036(3) 0.040(3) 0.047(3) 0.019(2) 0.011(2) 0.013(2)
C2 0.052(3) 0.045(3) 0.056(3) 0.017(3) 0.009(3) 0.018(3)
C3 0.079(5) 0.039(3) 0.083(5) 0.020(3) 0.028(4) 0.027(3)
C4 0.057(4) 0.039(3) 0.079(5) 0.004(3) 0.020(3) 0.001(3)
C5 0.053(4) 0.062(4) 0.054(3) 0.019(3) 0.007(3) 0.004(3)
C6 0.052(3) 0.053(3) 0.052(3) 0.024(3) 0.010(3) 0.018(3)
C7 0.035(3) 0.043(3) 0.045(3) 0.022(2) 0.003(2) 0.021(2)
C8 0.050(3) 0.049(3) 0.054(3) 0.028(3) 0.019(3) 0.016(2)
C9 0.034(3) 0.039(3) 0.053(3) 0.021(2) 0.012(2) 0.014(2)
C10 0.053(3) 0.050(3) 0.048(3) 0.022(3) 0.009(2) 0.020(2)
C11 0.067(4) 0.051(3) 0.070(4) 0.030(3) 0.026(3) 0.032(3)
C12 0.045(3) 0.037(3) 0.085(4) 0.014(3) 0.019(3) 0.019(3)
C13 0.042(3) 0.046(3) 0.063(3) 0.021(3) 0.006(3) 0.008(3)
C14 0.045(3) 0.038(3) 0.052(3) 0.022(2) 0.012(2) 0.013(2)
C15 0.040(3) 0.047(3) 0.044(3) 0.023(2) 0.008(2) 0.019(2)
C16 0.052(3) 0.049(3) 0.063(3) 0.022(3) 0.020(3) 0.025(3)
C17 0.074(4) 0.044(3) 0.065(4) 0.017(3) 0.015(3) 0.021(3)
C18 0.048(4) 0.068(4) 0.072(4) 0.003(3) 0.001(3) 0.037(3)
C19 0.045(3) 0.084(5) 0.075(4) 0.029(3) 0.017(3) 0.041(4)
C20 0.048(3) 0.055(3) 0.057(3) 0.026(3) 0.016(3) 0.026(3)
C21 0.044(3) 0.051(3) 0.050(3) 0.031(3) 0.017(2) 0.022(2)
C22 0.049(3) 0.061(3) 0.063(3) 0.033(3) 0.009(3) 0.029(3)
C23 0.048(3) 0.036(3) 0.045(3) 0.022(2) 0.011(2) 0.020(2)
C24 0.044(3) 0.047(3) 0.055(3) 0.023(2) 0.009(2) 0.019(2)
C25 0.045(3) 0.047(3) 0.060(3) 0.013(3) 0.006(3) 0.022(3)
C26 0.064(4) 0.043(3) 0.063(4) 0.021(3) 0.004(3) 0.021(3)
C27 0.080(5) 0.054(3) 0.064(4) 0.044(3) 0.017(3) 0.019(3)
C28 0.054(3) 0.054(3) 0.056(3) 0.031(3) 0.020(3) 0.025(3)
C29 0.067(4) 0.059(3) 0.038(3) 0.029(3) 0.009(3) 0.018(3)
C30 0.128(7) 0.093(5) 0.062(4) 0.074(5) 0.002(4) 0.029(4)
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 0 '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'
In In -0.7276 1.31 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C29 In1 N4 . . 120.3(2) y
C29 In1 N2 . . 113.2(2) y
N4 In1 N2 . . 126.51(16) y
C29 In1 N1 . . 114.18(19) y
N4 In1 N1 . . 96.12(16) y
N2 In1 N1 . . 58.22(15) y
C29 In1 N3 . . 119.96(19) y
N4 In1 N3 . . 58.75(15) y
N2 In1 N3 . . 96.83(15) y
N1 In1 N3 . . 125.80(15) y
C7 N1 C1 . . 123.8(4) ?
C7 N1 In1 . . 93.9(3) ?
C1 N1 In1 . . 142.3(3) ?
C7 N2 C9 . . 126.3(4) ?
C7 N2 In1 . . 95.3(3) ?
C9 N2 In1 . . 138.4(3) ?
C21 N3 C23 . . 126.0(4) ?
C21 N3 In1 . . 92.8(3) ?
C23 N3 In1 . . 141.1(3) ?
C21 N4 C15 . . 125.1(4) ?
C21 N4 In1 . . 95.7(3) ?
C15 N4 In1 . . 138.9(3) ?
C2 C1 C6 . . 119.4(5) ?
C2 C1 N1 . . 118.7(5) ?
C6 C1 N1 . . 121.8(5) ?
C1 C2 C3 . . 120.6(6) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 120.0(6) ?
C4 C3 H3 . . 120 ?
C2 C3 H3 . . 120 ?
C5 C4 C3 . . 119.6(6) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.4(6) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 120.0(6) ?
C1 C6 H6 . . 120 ?
C5 C6 H6 . . 120 ?
N2 C7 N1 . . 112.6(4) y
N2 C7 C8 . . 124.6(5) ?
N1 C7 C8 . . 122.8(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 118.7(5) ?
C10 C9 N2 . . 123.4(5) ?
C14 C9 N2 . . 117.7(5) ?
C11 C10 C9 . . 120.1(5) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C12 C11 C10 . . 120.8(6) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.9(5) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 119.6(5) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C9 . . 120.9(5) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C16 C15 C20 . . 118.3(5) ?
C16 C15 N4 . . 117.8(5) ?
C20 C15 N4 . . 123.6(5) ?
C15 C16 C17 . . 120.4(6) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 120.1(6) ?
C18 C17 H17 . . 120 ?
C16 C17 H17 . . 120 ?
C19 C18 C17 . . 120.0(6) ?
C19 C18 H18 . . 120 ?
C17 C18 H18 . . 120 ?
C18 C19 C20 . . 120.3(6) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C19 C20 C15 . . 120.8(6) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
N4 C21 N3 . . 112.4(4) y
N4 C21 C22 . . 123.8(5) ?
N3 C21 C22 . . 123.2(5) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 C28 . . 118.2(5) ?
C24 C23 N3 . . 118.4(4) ?
C28 C23 N3 . . 123.2(5) ?
C25 C24 C23 . . 121.5(5) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C24 C25 C26 . . 120.2(6) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C27 C26 C25 . . 119.1(5) ?
C27 C26 H26 . . 120.5 ?
C25 C26 H26 . . 120.5 ?
C26 C27 C28 . . 121.5(6) ?
C26 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C23 C28 C27 . . 119.5(5) ?
C23 C28 H28 . . 120.3 ?
C27 C28 H28 . . 120.3 ?
C30 C29 In1 . . 113.6(4) ?
C30 C29 H29A . . 108.9 ?
In1 C29 H29A . . 108.9 ?
C30 C29 H29B . . 108.9 ?
In1 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.7 ?
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 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 C29 . 2.157(5) y
In1 N4 . 2.234(4) y
In1 N2 . 2.255(4) y
In1 N1 . 2.274(4) y
In1 N3 . 2.292(4) y
N1 C7 . 1.333(6) y
N1 C1 . 1.424(6) ?
N2 C7 . 1.315(6) y
N2 C9 . 1.422(6) ?
N3 C21 . 1.341(7) y
N3 C23 . 1.411(6) ?
N4 C21 . 1.331(6) y
N4 C15 . 1.417(7) ?
C1 C2 . 1.380(7) ?
C1 C6 . 1.384(8) ?
C2 C3 . 1.387(8) ?
C2 H2 . 0.94 ?
C3 C4 . 1.383(10) ?
C3 H3 . 0.94 ?
C4 C5 . 1.379(10) ?
C4 H4 . 0.94 ?
C5 C6 . 1.390(8) ?
C5 H5 . 0.94 ?
C6 H6 . 0.94 ?
C7 C8 . 1.507(7) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C8 H8C . 0.97 ?
C9 C10 . 1.388(7) ?
C9 C14 . 1.395(7) ?
C10 C11 . 1.388(8) ?
C10 H10 . 0.94 ?
C11 C12 . 1.371(9) ?
C11 H11 . 0.94 ?
C12 C13 . 1.388(9) ?
C12 H12 . 0.94 ?
C13 C14 . 1.383(8) ?
C13 H13 . 0.94 ?
C14 H14 . 0.94 ?
C15 C16 . 1.385(8) ?
C15 C20 . 1.393(7) ?
C16 C17 . 1.401(9) ?
C16 H16 . 0.94 ?
C17 C18 . 1.377(9) ?
C17 H17 . 0.94 ?
C18 C19 . 1.368(10) ?
C18 H18 . 0.94 ?
C19 C20 . 1.390(8) ?
C19 H19 . 0.94 ?
C20 H20 . 0.94 ?
C21 C22 . 1.515(7) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C22 H22C . 0.97 ?
C23 C24 . 1.397(7) ?
C23 C28 . 1.399(7) ?
C24 C25 . 1.379(8) ?
C24 H24 . 0.94 ?
C25 C26 . 1.388(8) ?
C25 H25 . 0.94 ?
C26 C27 . 1.373(9) ?
C26 H26 . 0.94 ?
C27 C28 . 1.404(8) ?
C27 H27 . 0.94 ?
C28 H28 . 0.94 ?
C29 C30 . 1.492(9) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C30 H30C . 0.97 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C29 In1 N1 C7 . . . . -103.9(3) ?
N4 In1 N1 C7 . . . . 129.0(3) ?
N2 In1 N1 C7 . . . . -0.6(3) ?
N3 In1 N1 C7 . . . . 73.5(3) ?
C29 In1 N1 C1 . . . . 73.6(6) ?
N4 In1 N1 C1 . . . . -53.5(5) ?
N2 In1 N1 C1 . . . . 176.9(6) ?
N3 In1 N1 C1 . . . . -109.1(5) ?
C29 In1 N2 C7 . . . . 105.6(3) ?
N4 In1 N2 C7 . . . . -71.8(3) ?
N1 In1 N2 C7 . . . . 0.6(3) ?
N3 In1 N2 C7 . . . . -127.6(3) ?
C29 In1 N2 C9 . . . . -74.0(5) ?
N4 In1 N2 C9 . . . . 108.6(5) ?
N1 In1 N2 C9 . . . . -179.0(6) ?
N3 In1 N2 C9 . . . . 52.7(5) ?
C29 In1 N3 C21 . . . . -112.9(3) ?
N4 In1 N3 C21 . . . . -3.5(3) ?
N2 In1 N3 C21 . . . . 125.4(3) ?
N1 In1 N3 C21 . . . . 70.0(3) ?
C29 In1 N3 C23 . . . . 66.9(6) ?
N4 In1 N3 C23 . . . . 176.2(6) ?
N2 In1 N3 C23 . . . . -54.8(5) ?
N1 In1 N3 C23 . . . . -110.3(5) ?
C29 In1 N4 C21 . . . . 112.4(3) ?
N2 In1 N4 C21 . . . . -70.4(3) ?
N1 In1 N4 C21 . . . . -125.0(3) ?
N3 In1 N4 C21 . . . . 3.6(3) ?
C29 In1 N4 C15 . . . . -61.4(5) ?
N2 In1 N4 C15 . . . . 115.9(5) ?
N1 In1 N4 C15 . . . . 61.3(5) ?
N3 In1 N4 C15 . . . . -170.1(6) ?
C7 N1 C1 C2 . . . . 114.7(6) ?
In1 N1 C1 C2 . . . . -62.2(7) ?
C7 N1 C1 C6 . . . . -69.2(7) ?
In1 N1 C1 C6 . . . . 113.8(6) ?
C6 C1 C2 C3 . . . . -0.3(9) ?
N1 C1 C2 C3 . . . . 175.8(5) ?
C1 C2 C3 C4 . . . . -0.6(10) ?
C2 C3 C4 C5 . . . . 0.4(10) ?
C3 C4 C5 C6 . . . . 0.6(10) ?
C2 C1 C6 C5 . . . . 1.4(8) ?
N1 C1 C6 C5 . . . . -174.6(5) ?
C4 C5 C6 C1 . . . . -1.6(9) ?
C9 N2 C7 N1 . . . . 178.7(4) ?
In1 N2 C7 N1 . . . . -1.0(4) ?
C9 N2 C7 C8 . . . . 0.9(8) ?
In1 N2 C7 C8 . . . . -178.8(4) ?
C1 N1 C7 N2 . . . . -177.2(4) ?
In1 N1 C7 N2 . . . . 1.0(4) ?
C1 N1 C7 C8 . . . . 0.7(7) ?
In1 N1 C7 C8 . . . . 178.9(4) ?
C7 N2 C9 C10 . . . . 51.3(7) ?
In1 N2 C9 C10 . . . . -129.2(5) ?
C7 N2 C9 C14 . . . . -134.6(5) ?
In1 N2 C9 C14 . . . . 45.0(7) ?
C14 C9 C10 C11 . . . . 0.4(8) ?
N2 C9 C10 C11 . . . . 174.5(5) ?
C9 C10 C11 C12 . . . . -1.9(9) ?
C10 C11 C12 C13 . . . . 1.9(9) ?
C11 C12 C13 C14 . . . . -0.6(8) ?
C12 C13 C14 C9 . . . . -0.8(8) ?
C10 C9 C14 C13 . . . . 0.9(7) ?
N2 C9 C14 C13 . . . . -173.6(4) ?
C21 N4 C15 C16 . . . . 150.4(5) ?
In1 N4 C15 C16 . . . . -37.3(7) ?
C21 N4 C15 C20 . . . . -35.1(8) ?
In1 N4 C15 C20 . . . . 137.3(5) ?
C20 C15 C16 C17 . . . . 1.9(8) ?
N4 C15 C16 C17 . . . . 176.7(5) ?
C15 C16 C17 C18 . . . . 0.7(9) ?
C16 C17 C18 C19 . . . . -2.0(10) ?
C17 C18 C19 C20 . . . . 0.7(10) ?
C18 C19 C20 C15 . . . . 2.0(9) ?
C16 C15 C20 C19 . . . . -3.2(8) ?
N4 C15 C20 C19 . . . . -177.8(5) ?
C15 N4 C21 N3 . . . . 169.3(4) ?
In1 N4 C21 N3 . . . . -5.7(5) ?
C15 N4 C21 C22 . . . . -19.4(8) ?
In1 N4 C21 C22 . . . . 165.6(4) ?
C23 N3 C21 N4 . . . . -174.3(4) ?
In1 N3 C21 N4 . . . . 5.5(4) ?
C23 N3 C21 C22 . . . . 14.3(8) ?
In1 N3 C21 C22 . . . . -165.9(5) ?
C21 N3 C23 C24 . . . . -148.5(5) ?
In1 N3 C23 C24 . . . . 31.8(8) ?
C21 N3 C23 C28 . . . . 36.4(8) ?
In1 N3 C23 C28 . . . . -143.4(5) ?
C28 C23 C24 C25 . . . . 0.3(8) ?
N3 C23 C24 C25 . . . . -175.1(5) ?
C23 C24 C25 C26 . . . . 0.5(9) ?
C24 C25 C26 C27 . . . . -1.5(9) ?
C25 C26 C27 C28 . . . . 1.9(9) ?
C24 C23 C28 C27 . . . . 0.1(8) ?
N3 C23 C28 C27 . . . . 175.3(5) ?
C26 C27 C28 C23 . . . . -1.2(9) ?
N4 In1 C29 C30 . . . . 127.0(5) ?
N2 In1 C29 C30 . . . . -50.6(6) ?
N1 In1 C29 C30 . . . . 13.6(6) ?
N3 In1 C29 C30 . . . . -163.9(5) ?