#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/87/4338780.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_4338780
loop_
_publ_author_name
'Aluthge, Dinesh C.'
'Yan, Ellen X.'
'Ahn, Jun Myun'
'Mehrkhodavandi, Parisa'
_publ_section_title
;
 Role of Aggregation in the Synthesis and Polymerization Activity of
 SalBinap Indium Alkoxide Complexes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6828
_journal_page_last               6836
_journal_paper_doi               10.1021/ic500647j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C48 H48 Cl0.5 In N4 O2.5'
_chemical_formula_weight         853.45
_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                 128.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.150(3)
_cell_length_b                   12.6645(11)
_cell_length_c                   24.6409(19)
_cell_measurement_reflns_used    79346
_cell_measurement_temperature    90(0)
_cell_measurement_theta_max      0.7461
_cell_measurement_theta_min      0.6871
_cell_volume                     8884.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77751
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         5.885
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         13567
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+55.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                9652
_reflns_number_total             13567
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic500647j_si_002.cif
_cod_data_source_block           pm123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338777--4338780.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C48 H48 Cl0.50 In N4 O2.50'
_cod_database_code               4338780
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 0.49864(13) 0.1324(3) 0.12489(19) 0.0158(7) Uani 1 1 d . . .
H1 H 0.5125 0.1289 0.1033 0.019 Uiso 1 1 calc R . .
C2 C 0.56440(13) 0.5369(3) 0.20984(19) 0.0148(7) Uani 1 1 d . . .
H2 H 0.5728 0.5330 0.1811 0.018 Uiso 1 1 calc R . .
C3 C 0.56693(12) 0.2248(3) 0.20421(18) 0.0132(6) Uani 1 1 d . . .
C4 C 0.56814(13) 0.3060(3) 0.16771(18) 0.0136(6) Uani 1 1 d . . .
C5 C 0.61319(12) 0.3371(3) 0.18776(18) 0.0142(6) Uani 1 1 d . . .
C6 C 0.61743(13) 0.4136(3) 0.1493(2) 0.0171(7) Uani 1 1 d . . .
H6 H 0.5905 0.4446 0.1107 0.020 Uiso 1 1 calc R . .
C7 C 0.66067(14) 0.4423(3) 0.1685(2) 0.0208(8) Uani 1 1 d . . .
H7 H 0.6627 0.4922 0.1428 0.025 Uiso 1 1 calc R . .
C8 C 0.70201(14) 0.3966(3) 0.2270(2) 0.0221(8) Uani 1 1 d . . .
H8 H 0.7312 0.4168 0.2400 0.027 Uiso 1 1 calc R . .
C9 C 0.69907(13) 0.3223(3) 0.2646(2) 0.0211(8) Uani 1 1 d . . .
H9 H 0.7265 0.2925 0.3031 0.025 Uiso 1 1 calc R . .
N1 N 0.52666(11) 0.4858(2) 0.18897(15) 0.0131(6) Uani 1 1 d . . .
C11 C 0.65138(14) 0.2099(4) 0.2829(2) 0.0214(8) Uani 1 1 d . . .
H11 H 0.6784 0.1790 0.3214 0.026 Uiso 1 1 calc R . .
C12 C 0.60829(13) 0.1783(3) 0.26223(19) 0.0186(7) Uani 1 1 d . . .
H12 H 0.6062 0.1256 0.2865 0.022 Uiso 1 1 calc R . .
C13 C 0.52315(12) 0.3590(3) 0.10964(18) 0.0133(6) Uani 1 1 d . . .
C14 C 0.49871(13) 0.3245(3) 0.03976(18) 0.0147(7) Uani 1 1 d . . .
C15 C 0.51970(14) 0.2547(3) 0.0208(2) 0.0193(7) Uani 1 1 d . . .
H15 H 0.5502 0.2312 0.0542 0.023 Uiso 1 1 calc R . .
C16 C 0.49577(16) 0.2215(3) -0.0460(2) 0.0228(8) Uani 1 1 d . . .
H16 H 0.5102 0.1761 -0.0574 0.027 Uiso 1 1 calc R . .
C17 C 0.44949(16) 0.2557(3) -0.0973(2) 0.0257(9) Uani 1 1 d . . .
H17 H 0.4334 0.2325 -0.1424 0.031 Uiso 1 1 calc R . .
C18 C 0.42807(15) 0.3233(3) -0.0808(2) 0.0228(8) Uani 1 1 d . . .
H18 H 0.3973 0.3447 -0.1148 0.027 Uiso 1 1 calc R . .
C19 C 0.45241(13) 0.3610(3) -0.01236(19) 0.0171(7) Uani 1 1 d . . .
C20 C 0.43173(14) 0.4344(3) 0.0052(2) 0.0203(8) Uani 1 1 d . . .
H20 H 0.4010 0.4569 -0.0284 0.024 Uiso 1 1 calc R . .
C21 C 0.45650(13) 0.4726(3) 0.0709(2) 0.0181(7) Uani 1 1 d . . .
H21 H 0.4430 0.5226 0.0815 0.022 Uiso 1 1 calc R . .
C22 C 0.50257(12) 0.4359(3) 0.12254(18) 0.0138(7) Uani 1 1 d . . .
C23 C 0.42873(13) 0.0663(3) 0.11505(18) 0.0153(7) Uani 1 1 d . . .
C24 C 0.45350(13) 0.0828(3) 0.08835(18) 0.0143(7) Uani 1 1 d . . .
C25 C 0.43352(13) 0.0503(3) 0.02023(19) 0.0164(7) Uani 1 1 d . . .
H25 H 0.4506 0.0606 0.0040 0.020 Uiso 1 1 calc R . .
C26 C 0.38979(13) 0.0042(3) -0.02287(18) 0.0158(7) Uani 1 1 d . . .
C27 C 0.36513(13) -0.0089(3) 0.00388(19) 0.0170(7) Uani 1 1 d . . .
H27 H 0.3354 -0.0391 -0.0243 0.020 Uiso 1 1 calc R . .
C28 C 0.38285(14) 0.0206(3) 0.0698(2) 0.0186(7) Uani 1 1 d . . .
C29 C 0.35392(15) 0.0072(4) 0.0943(2) 0.0262(9) Uani 1 1 d . . .
H29A H 0.3246 -0.0258 0.0587 0.039 Uiso 1 1 calc R . .
H29B H 0.3480 0.0751 0.1049 0.039 Uiso 1 1 calc R . .
H29C H 0.3707 -0.0362 0.1348 0.039 Uiso 1 1 calc R . .
C30 C 0.36751(14) -0.0345(4) -0.0959(2) 0.0223(8) Uani 1 1 d . . .
C31 C 0.40069(15) -0.0187(3) -0.1148(2) 0.0230(8) Uani 1 1 d . . .
H31A H 0.4081 0.0549 -0.1118 0.034 Uiso 1 1 calc R . .
H31B H 0.3856 -0.0432 -0.1609 0.034 Uiso 1 1 calc R . .
H31C H 0.4291 -0.0580 -0.0834 0.034 Uiso 1 1 calc R . .
C32 C 0.32208(18) 0.0262(5) -0.1483(2) 0.0435(14) Uani 1 1 d . . .
H32A H 0.3007 0.0164 -0.1379 0.065 Uiso 1 1 calc R . .
H32B H 0.3080 0.0004 -0.1938 0.065 Uiso 1 1 calc R . .
H32C H 0.3290 0.1000 -0.1459 0.065 Uiso 1 1 calc R . .
C33 C 0.35595(17) -0.1540(4) -0.1005(3) 0.0326(11) Uani 1 1 d . . .
H33A H 0.3838 -0.1917 -0.0651 0.049 Uiso 1 1 calc R . .
H33B H 0.3445 -0.1807 -0.1448 0.049 Uiso 1 1 calc R . .
H33C H 0.3324 -0.1633 -0.0945 0.049 Uiso 1 1 calc R . .
C10 C 0.65507(13) 0.2898(3) 0.24609(19) 0.0173(7) Uani 1 1 d . . .
C34 C 0.58817(13) 0.6215(3) 0.32073(19) 0.0151(7) Uani 1 1 d . . .
C35 C 0.59512(12) 0.5992(3) 0.27142(18) 0.0136(6) Uani 1 1 d . . .
C36 C 0.63450(13) 0.6430(3) 0.27926(19) 0.0155(7) Uani 1 1 d . . .
H36 H 0.6388 0.6263 0.2468 0.019 Uiso 1 1 calc R . .
C37 C 0.66648(13) 0.7090(3) 0.33302(19) 0.0158(7) Uani 1 1 d . . .
C38 C 0.65860(13) 0.7299(3) 0.38127(19) 0.0178(7) Uani 1 1 d . . .
H38 H 0.6797 0.7738 0.4183 0.021 Uiso 1 1 calc R . .
C39 C 0.62153(14) 0.6891(3) 0.3770(2) 0.0178(7) Uani 1 1 d . . .
C40 C 0.61529(17) 0.7132(4) 0.4308(2) 0.0276(10) Uani 1 1 d . . .
H40A H 0.6366 0.7684 0.4604 0.041 Uiso 1 1 calc R . .
H40B H 0.6218 0.6509 0.4575 0.041 Uiso 1 1 calc R . .
H40C H 0.5836 0.7355 0.4086 0.041 Uiso 1 1 calc R . .
C41 C 0.70725(14) 0.7614(3) 0.3393(2) 0.0207(8) Uani 1 1 d . . .
C42 C 0.75345(15) 0.7486(5) 0.4126(2) 0.0376(12) Uani 1 1 d . . .
H42A H 0.7507 0.7827 0.4448 0.056 Uiso 1 1 calc R . .
H42B H 0.7786 0.7801 0.4151 0.056 Uiso 1 1 calc R . .
H42C H 0.7598 0.6748 0.4236 0.056 Uiso 1 1 calc R . .
C43 C 0.69709(19) 0.8800(4) 0.3241(3) 0.0369(12) Uani 1 1 d . . .
H43A H 0.6683 0.8897 0.2784 0.055 Uiso 1 1 calc R . .
H43B H 0.7224 0.9131 0.3276 0.055 Uiso 1 1 calc R . .
H43C H 0.6942 0.9114 0.3568 0.055 Uiso 1 1 calc R . .
C44 C 0.71414(16) 0.7141(4) 0.2888(3) 0.0313(10) Uani 1 1 d . . .
H44A H 0.7176 0.6389 0.2948 0.047 Uiso 1 1 calc R . .
H44B H 0.7418 0.7436 0.2976 0.047 Uiso 1 1 calc R . .
H44C H 0.6873 0.7302 0.2424 0.047 Uiso 1 1 calc R . .
N2 N 0.52297(11) 0.1817(2) 0.18363(15) 0.0135(6) Uani 1 1 d . . .
O1 O 0.55253(10) 0.5860(2) 0.31713(15) 0.0219(6) Uani 1 1 d . . .
O2 O 0.44550(10) 0.0887(2) 0.17867(13) 0.0202(6) Uani 1 1 d . . .
Cl1 Cl 0.56347(7) 0.33589(14) 0.33028(10) 0.0147(3) Uani 0.50 1 d P . .
In1 In 0.5000 0.47671(3) 0.2500 0.01166(9) Uani 1 2 d S . .
In2 In 0.5000 0.19258(3) 0.2500 0.01129(9) Uani 1 2 d S . .
O4 O 0.4633(2) 0.3340(4) 0.2020(3) 0.0127(9) Uani 0.50 1 d P . .
C45 C 0.6731(6) 0.4107(13) 0.4055(10) 0.045(4) Uani 0.464(10) 1 d PU A 1
C1A C 0.7179(5) 0.4503(14) 0.4254(10) 0.073(6) Uani 0.464(10) 1 d PU A 1
H1AA H 0.7271 0.4097 0.4026 0.110 Uiso 0.464(10) 1 calc PR A 1
H1AB H 0.7414 0.4440 0.4744 0.110 Uiso 0.464(10) 1 calc PR A 1
H1AC H 0.7146 0.5231 0.4122 0.110 Uiso 0.464(10) 1 calc PR A 1
N1A N 0.6364(4) 0.3713(9) 0.3879(7) 0.053(3) Uani 0.464(10) 1 d PU A 1
C1D C 0.7187(5) 0.3526(11) 0.4478(7) 0.060(3) Uani 0.536(10) 1 d PU A 2
C1E C 0.6894(8) 0.4385(16) 0.4128(13) 0.096(8) Uani 0.536(10) 1 d PU A 2
H1EA H 0.6583 0.4217 0.3967 0.143 Uiso 0.536(10) 1 calc PR A 2
H1EB H 0.6887 0.4551 0.3741 0.143 Uiso 0.536(10) 1 calc PR A 2
H1EC H 0.7010 0.4982 0.4432 0.143 Uiso 0.536(10) 1 calc PR A 2
N1E N 0.7420(6) 0.2827(12) 0.4768(8) 0.094(5) Uani 0.536(10) 1 d PU . 2
N8 N 0.2908(3) 0.4015(8) 0.8911(5) 0.130(4) Uani 1 1 d U . .
C47 C 0.3437(2) 0.2619(5) 0.9819(4) 0.0553(16) Uani 1 1 d U . .
H47A H 0.3631 0.2308 0.9718 0.083 Uiso 1 1 calc R . .
H47B H 0.3250 0.2081 0.9819 0.083 Uiso 1 1 calc R . .
H47C H 0.3632 0.2950 1.0264 0.083 Uiso 1 1 calc R . .
C48 C 0.3139(2) 0.3383(5) 0.9313(4) 0.0586(18) Uani 1 1 d U . .
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'
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
N2 C1 C24 129.5(3) . .
N2 C1 H1 115.2 . .
C24 C1 H1 115.2 . .
N1 C2 C35 129.1(3) . .
N1 C2 H2 115.5 . .
C35 C2 H2 115.5 . .
C4 C3 C12 122.0(3) . .
C4 C3 N2 121.4(3) . .
C12 C3 N2 116.5(3) . .
C3 C4 C5 117.6(3) . .
C3 C4 C13 120.0(3) . .
C5 C4 C13 122.4(3) . .
C10 C5 C6 118.2(3) . .
C10 C5 C4 120.4(3) . .
C6 C5 C4 121.4(3) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 120.5(4) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C2 N1 C22 114.9(3) . .
C2 N1 In1 122.9(2) . .
C22 N1 In1 122.2(2) . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C3 120.5(4) . .
C11 C12 H12 119.7 . .
C3 C12 H12 119.7 . .
C22 C13 C14 118.1(3) . .
C22 C13 C4 121.1(3) . .
C14 C13 C4 120.6(3) . .
C15 C14 C19 118.4(3) . .
C15 C14 C13 121.8(3) . .
C19 C14 C13 119.8(3) . .
C16 C15 C14 121.1(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 120.4(4) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.7(4) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C14 119.2(3) . .
C20 C19 C18 121.7(4) . .
C14 C19 C18 119.2(4) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 119.9(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C13 C22 C21 122.0(3) . .
C13 C22 N1 122.5(3) . .
C21 C22 N1 115.5(3) . .
O2 C23 C24 124.2(3) . .
O2 C23 C28 118.4(3) . .
C24 C23 C28 117.3(3) . .
C23 C24 C25 120.0(3) . .
C23 C24 C1 125.0(3) . .
C25 C24 C1 115.0(3) . .
C26 C25 C24 122.7(3) . .
C26 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
C25 C26 C27 116.5(3) . .
C25 C26 C30 124.4(3) . .
C27 C26 C30 119.1(3) . .
C28 C27 C26 123.4(4) . .
C28 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C27 C28 C23 120.0(3) . .
C27 C28 C29 120.5(4) . .
C23 C28 C29 119.5(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C26 110.1(3) . .
C32 C30 C31 108.1(4) . .
C26 C30 C31 111.7(3) . .
C32 C30 C33 109.1(4) . .
C26 C30 C33 108.7(4) . .
C31 C30 C33 109.2(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C9 C10 C11 122.0(4) . .
C9 C10 C5 119.1(4) . .
C11 C10 C5 119.0(3) . .
O1 C34 C35 124.0(3) . .
O1 C34 C39 118.4(3) . .
C35 C34 C39 117.5(3) . .
C34 C35 C36 119.9(3) . .
C34 C35 C2 125.8(3) . .
C36 C35 C2 114.3(3) . .
C37 C36 C35 122.8(3) . .
C37 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C36 C37 C38 116.0(3) . .
C36 C37 C41 122.9(3) . .
C38 C37 C41 121.0(3) . .
C39 C38 C37 123.9(4) . .
C39 C38 H38 118.0 . .
C37 C38 H38 118.0 . .
C38 C39 C34 119.9(3) . .
C38 C39 C40 121.5(3) . .
C34 C39 C40 118.7(3) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C44 C41 C37 112.1(3) . .
C44 C41 C42 108.1(4) . .
C37 C41 C42 110.7(3) . .
C44 C41 C43 108.6(4) . .
C37 C41 C43 109.1(3) . .
C42 C41 C43 108.3(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C1 N2 C3 114.6(3) . .
C1 N2 In2 122.7(3) . .
C3 N2 In2 122.7(2) . .
C34 O1 In1 130.8(2) . .
C23 O2 In2 129.5(2) . .
O4 Cl1 In1 45.1(4) 2_655 .
O4 Cl1 In2 42.1(4) 2_655 .
In1 Cl1 In2 87.09(6) . .
O1 In1 O1 97.26(18) . 2_655
O1 In1 O4 162.86(17) . .
O1 In1 O4 99.86(17) 2_655 .
O1 In1 O4 99.86(17) . 2_655
O1 In1 O4 162.86(17) 2_655 2_655
O4 In1 O4 63.0(3) . 2_655
O1 In1 N1 89.52(10) . 2_655
O1 In1 N1 86.59(11) 2_655 2_655
O4 In1 N1 92.16(15) . 2_655
O4 In1 N1 92.85(15) 2_655 2_655
O1 In1 N1 86.59(11) . .
O1 In1 N1 89.52(10) 2_655 .
O4 In1 N1 92.85(15) . .
O4 In1 N1 92.16(15) 2_655 .
N1 In1 N1 174.12(16) 2_655 .
O1 In1 Cl1 178.02(10) . 2_655
O1 In1 Cl1 84.67(10) 2_655 2_655
O4 In1 Cl1 15.24(14) . 2_655
O4 In1 Cl1 78.21(17) 2_655 2_655
N1 In1 Cl1 90.16(9) 2_655 2_655
N1 In1 Cl1 93.87(9) . 2_655
O1 In1 Cl1 84.67(10) . .
O1 In1 Cl1 178.02(10) 2_655 .
O4 In1 Cl1 78.21(16) . .
O4 In1 Cl1 15.24(14) 2_655 .
N1 In1 Cl1 93.87(9) 2_655 .
N1 In1 Cl1 90.16(9) . .
Cl1 In1 Cl1 93.41(9) 2_655 .
O2 In2 O2 102.67(17) . 2_655
O2 In2 O4 160.40(17) . 2_655
O2 In2 O4 96.93(17) 2_655 2_655
O2 In2 O4 96.93(17) . .
O2 In2 O4 160.40(18) 2_655 .
O4 In2 O4 63.5(3) 2_655 .
O2 In2 N2 85.95(11) . .
O2 In2 N2 89.64(10) 2_655 .
O4 In2 N2 94.20(16) 2_655 .
O4 In2 N2 91.80(15) . .
O2 In2 N2 89.64(10) . 2_655
O2 In2 N2 85.95(11) 2_655 2_655
O4 In2 N2 91.80(15) 2_655 2_655
O4 In2 N2 94.20(15) . 2_655
N2 In2 N2 172.95(16) . 2_655
O2 In2 Cl1 174.66(9) . .
O2 In2 Cl1 82.48(9) 2_655 .
O4 In2 Cl1 14.52(15) 2_655 .
O4 In2 Cl1 77.93(17) . .
N2 In2 Cl1 92.73(9) . .
N2 In2 Cl1 92.15(9) 2_655 .
O2 In2 Cl1 82.48(9) . 2_655
O2 In2 Cl1 174.66(9) 2_655 2_655
O4 In2 Cl1 77.93(17) 2_655 2_655
O4 In2 Cl1 14.52(15) . 2_655
N2 In2 Cl1 92.15(9) . 2_655
N2 In2 Cl1 92.73(9) 2_655 2_655
Cl1 In2 Cl1 92.41(9) . 2_655
Cl1 O4 In2 123.3(5) 2_655 .
Cl1 O4 In1 119.7(5) 2_655 .
In2 O4 In1 116.8(3) . .
N1A C45 C1A 176(2) . .
N1E C1D C1E 179(2) . .
C1D C1E H1EA 109.5 . .
C1D C1E H1EB 109.5 . .
H1EA C1E H1EB 109.5 . .
C1D C1E H1EC 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
C1D N1E N1E 149(2) . 7_656
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N8 C48 C47 178.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.299(5) .
C1 C24 1.435(5) .
C1 H1 0.9300 .
C2 N1 1.297(5) .
C2 C35 1.442(5) .
C2 H2 0.9300 .
C3 C4 1.384(5) .
C3 C12 1.411(5) .
C3 N2 1.445(5) .
C4 C5 1.435(5) .
C4 C13 1.508(5) .
C5 C10 1.427(5) .
C5 C6 1.428(5) .
C6 C7 1.374(5) .
C6 H6 0.9300 .
C7 C8 1.411(6) .
C7 H7 0.9300 .
C8 C9 1.370(6) .
C8 H8 0.9300 .
C9 C10 1.419(5) .
C9 H9 0.9300 .
N1 C22 1.442(5) .
N1 In1 2.234(3) .
C11 C12 1.366(5) .
C11 C10 1.419(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C22 1.376(5) .
C13 C14 1.436(5) .
C14 C15 1.419(5) .
C14 C19 1.420(5) .
C15 C16 1.370(5) .
C15 H15 0.9300 .
C16 C17 1.406(6) .
C16 H16 0.9300 .
C17 C18 1.373(6) .
C17 H17 0.9300 .
C18 C19 1.420(5) .
C18 H18 0.9300 .
C19 C20 1.417(6) .
C20 C21 1.368(5) .
C20 H20 0.9300 .
C21 C22 1.413(5) .
C21 H21 0.9300 .
C23 O2 1.317(4) .
C23 C24 1.416(5) .
C23 C28 1.431(5) .
C24 C25 1.419(5) .
C25 C26 1.378(5) .
C25 H25 0.9300 .
C26 C27 1.408(5) .
C26 C30 1.531(5) .
C27 C28 1.382(5) .
C27 H27 0.9300 .
C28 C29 1.504(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C32 1.530(6) .
C30 C31 1.544(6) .
C30 C33 1.555(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O1 1.315(4) .
C34 C35 1.413(5) .
C34 C39 1.431(5) .
C35 C36 1.425(5) .
C36 C37 1.380(5) .
C36 H36 0.9300 .
C37 C38 1.408(5) .
C37 C41 1.535(5) .
C38 C39 1.378(5) .
C38 H38 0.9300 .
C39 C40 1.506(5) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C44 1.532(6) .
C41 C42 1.536(6) .
C41 C43 1.537(7) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
N2 In2 2.249(3) .
O1 In1 2.094(3) .
O2 In2 2.105(3) .
Cl1 O4 0.787(5) 2_655
Cl1 In1 2.601(2) .
Cl1 In2 2.6224(19) .
In1 O1 2.094(3) 2_655
In1 O4 2.120(5) .
In1 O4 2.120(5) 2_655
In1 N1 2.234(3) 2_655
In1 Cl1 2.601(2) 2_655
In2 O2 2.105(3) 2_655
In2 O4 2.106(5) 2_655
In2 O4 2.106(5) .
In2 N2 2.249(3) 2_655
In2 Cl1 2.6224(19) 2_655
O4 Cl1 0.787(5) 2_655
C45 N1A 1.217(19) .
C45 C1A 1.46(2) .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C1D N1E 1.125(17) .
C1D C1E 1.39(2) .
C1E H1EA 0.9600 .
C1E H1EB 0.9600 .
C1E H1EC 0.9600 .
N1E N1E 1.23(3) 7_656
N8 C48 1.140(9) .
C47 C48 1.412(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
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_4
C12 C3 C4 C5 4.4(5) . .
N2 C3 C4 C5 -174.1(3) . .
C12 C3 C4 C13 -175.1(3) . .
N2 C3 C4 C13 6.4(5) . .
C3 C4 C5 C10 -3.9(5) . .
C13 C4 C5 C10 175.6(3) . .
C3 C4 C5 C6 174.5(3) . .
C13 C4 C5 C6 -6.0(5) . .
C10 C5 C6 C7 -1.0(5) . .
C4 C5 C6 C7 -179.4(4) . .
C5 C6 C7 C8 -0.1(6) . .
C6 C7 C8 C9 0.6(6) . .
C7 C8 C9 C10 0.0(6) . .
C35 C2 N1 C22 176.7(4) . .
C35 C2 N1 In1 -2.5(5) . .
C10 C11 C12 C3 -0.3(6) . .
C4 C3 C12 C11 -2.3(6) . .
N2 C3 C12 C11 176.2(3) . .
C3 C4 C13 C22 80.7(5) . .
C5 C4 C13 C22 -98.8(4) . .
C3 C4 C13 C14 -94.3(4) . .
C5 C4 C13 C14 86.2(4) . .
C22 C13 C14 C15 172.6(3) . .
C4 C13 C14 C15 -12.2(5) . .
C22 C13 C14 C19 -7.0(5) . .
C4 C13 C14 C19 168.2(3) . .
C19 C14 C15 C16 -1.2(6) . .
C13 C14 C15 C16 179.2(4) . .
C14 C15 C16 C17 -0.3(6) . .
C15 C16 C17 C18 0.4(7) . .
C16 C17 C18 C19 1.0(6) . .
C15 C14 C19 C20 -177.1(4) . .
C13 C14 C19 C20 2.5(5) . .
C15 C14 C19 C18 2.6(5) . .
C13 C14 C19 C18 -177.8(3) . .
C17 C18 C19 C20 177.1(4) . .
C17 C18 C19 C14 -2.6(6) . .
C14 C19 C20 C21 2.2(6) . .
C18 C19 C20 C21 -177.5(4) . .
C19 C20 C21 C22 -2.2(6) . .
C14 C13 C22 C21 7.1(5) . .
C4 C13 C22 C21 -168.1(3) . .
C14 C13 C22 N1 -171.7(3) . .
C4 C13 C22 N1 13.1(5) . .
C20 C21 C22 C13 -2.6(6) . .
C20 C21 C22 N1 176.3(3) . .
C2 N1 C22 C13 61.3(5) . .
In1 N1 C22 C13 -119.5(3) . .
C2 N1 C22 C21 -117.6(4) . .
In1 N1 C22 C21 61.6(4) . .
O2 C23 C24 C25 176.3(4) . .
C28 C23 C24 C25 -2.6(5) . .
O2 C23 C24 C1 -4.5(6) . .
C28 C23 C24 C1 176.6(4) . .
N2 C1 C24 C23 -8.7(7) . .
N2 C1 C24 C25 170.5(4) . .
C23 C24 C25 C26 1.2(6) . .
C1 C24 C25 C26 -178.0(4) . .
C24 C25 C26 C27 0.5(6) . .
C24 C25 C26 C30 -178.3(4) . .
C25 C26 C27 C28 -0.8(6) . .
C30 C26 C27 C28 178.1(4) . .
C26 C27 C28 C23 -0.6(6) . .
C26 C27 C28 C29 178.2(4) . .
O2 C23 C28 C27 -176.7(4) . .
C24 C23 C28 C27 2.3(6) . .
O2 C23 C28 C29 4.5(6) . .
C24 C23 C28 C29 -176.5(4) . .
C25 C26 C30 C32 -118.4(5) . .
C27 C26 C30 C32 62.9(5) . .
C25 C26 C30 C31 1.8(6) . .
C27 C26 C30 C31 -177.0(4) . .
C25 C26 C30 C33 122.2(4) . .
C27 C26 C30 C33 -56.6(5) . .
C8 C9 C10 C11 177.5(4) . .
C8 C9 C10 C5 -1.2(6) . .
C12 C11 C10 C9 -177.9(4) . .
C12 C11 C10 C5 0.7(6) . .
C6 C5 C10 C9 1.6(5) . .
C4 C5 C10 C9 -179.9(3) . .
C6 C5 C10 C11 -177.0(3) . .
C4 C5 C10 C11 1.4(5) . .
O1 C34 C35 C36 178.9(4) . .
C39 C34 C35 C36 0.5(5) . .
O1 C34 C35 C2 1.3(6) . .
C39 C34 C35 C2 -177.1(4) . .
N1 C2 C35 C34 -3.7(6) . .
N1 C2 C35 C36 178.5(4) . .
C34 C35 C36 C37 -1.2(6) . .
C2 C35 C36 C37 176.7(4) . .
C35 C36 C37 C38 1.1(6) . .
C35 C36 C37 C41 -176.3(4) . .
C36 C37 C38 C39 -0.4(6) . .
C41 C37 C38 C39 177.1(4) . .
C37 C38 C39 C34 -0.2(6) . .
C37 C38 C39 C40 179.2(4) . .
O1 C34 C39 C38 -178.3(4) . .
C35 C34 C39 C38 0.2(6) . .
O1 C34 C39 C40 2.2(6) . .
C35 C34 C39 C40 -179.3(4) . .
C36 C37 C41 C44 -12.0(6) . .
C38 C37 C41 C44 170.6(4) . .
C36 C37 C41 C42 -132.8(4) . .
C38 C37 C41 C42 49.9(5) . .
C36 C37 C41 C43 108.2(4) . .
C38 C37 C41 C43 -69.1(5) . .
C24 C1 N2 C3 -178.4(4) . .
C24 C1 N2 In2 4.2(6) . .
C4 C3 N2 C1 66.2(4) . .
C12 C3 N2 C1 -112.4(4) . .
C4 C3 N2 In2 -116.3(3) . .
C12 C3 N2 In2 65.1(4) . .
C35 C34 O1 In1 7.8(6) . .
C39 C34 O1 In1 -173.8(3) . .
C24 C23 O2 In2 20.9(6) . .
C28 C23 O2 In2 -160.2(3) . .
C34 O1 In1 O1 -99.1(4) . 2_655
C34 O1 In1 O4 78.6(6) . .
C34 O1 In1 O4 81.6(4) . 2_655
C34 O1 In1 N1 174.4(3) . 2_655
C34 O1 In1 N1 -10.0(3) . .
C34 O1 In1 Cl1 94(2) . 2_655
C34 O1 In1 Cl1 80.5(3) . .
C2 N1 In1 O1 7.0(3) . .
C22 N1 In1 O1 -172.1(3) . .
C2 N1 In1 O1 104.3(3) . 2_655
C22 N1 In1 O1 -74.8(3) . 2_655
C2 N1 In1 O4 -155.8(3) . .
C22 N1 In1 O4 25.0(3) . .
C2 N1 In1 O4 -92.7(3) . 2_655
C22 N1 In1 O4 88.1(3) . 2_655
C2 N1 In1 N1 55.7(3) . 2_655
C22 N1 In1 N1 -123.4(3) . 2_655
C2 N1 In1 Cl1 -171.1(3) . 2_655
C22 N1 In1 Cl1 9.8(3) . 2_655
C2 N1 In1 Cl1 -77.6(3) . .
C22 N1 In1 Cl1 103.2(3) . .
O4 Cl1 In1 O1 175.8(5) 2_655 .
In2 Cl1 In1 O1 179.55(8) . .
O4 Cl1 In1 O1 -17(3) 2_655 2_655
In2 Cl1 In1 O1 -13(2) . 2_655
O4 Cl1 In1 O4 -4.8(7) 2_655 .
In2 Cl1 In1 O4 -1.00(14) . .
In2 Cl1 In1 O4 3.7(5) . 2_655
O4 Cl1 In1 N1 86.6(5) 2_655 2_655
In2 Cl1 In1 N1 90.39(8) . 2_655
O4 Cl1 In1 N1 -97.6(5) 2_655 .
In2 Cl1 In1 N1 -93.89(9) . .
O4 Cl1 In1 Cl1 -3.7(5) 2_655 2_655
In2 Cl1 In1 Cl1 0.0 . 2_655
C23 O2 In2 O2 -107.5(3) . 2_655
C23 O2 In2 O4 72.3(6) . 2_655
C23 O2 In2 O4 72.5(4) . .
C23 O2 In2 N2 -18.8(3) . .
C23 O2 In2 N2 166.7(3) . 2_655
C23 O2 In2 Cl1 57.0(11) . .
C23 O2 In2 Cl1 73.9(3) . 2_655
C1 N2 In2 O2 6.4(3) . .
C3 N2 In2 O2 -170.8(3) . .
C1 N2 In2 O2 109.2(3) . 2_655
C3 N2 In2 O2 -68.1(3) . 2_655
C1 N2 In2 O4 -153.9(3) . 2_655
C3 N2 In2 O4 28.8(3) . 2_655
C1 N2 In2 O4 -90.4(3) . .
C3 N2 In2 O4 92.4(3) . .
C1 N2 In2 N2 57.9(3) . 2_655
C3 N2 In2 N2 -119.4(3) . 2_655
C1 N2 In2 Cl1 -168.4(3) . .
C3 N2 In2 Cl1 14.4(3) . .
C1 N2 In2 Cl1 -75.9(3) . 2_655
C3 N2 In2 Cl1 106.9(3) . 2_655
O4 Cl1 In2 O2 20.7(11) 2_655 .
In1 Cl1 In2 O2 16.7(9) . .
O4 Cl1 In2 O2 -174.5(6) 2_655 2_655
In1 Cl1 In2 O2 -178.45(8) . 2_655
In1 Cl1 In2 O4 -4.0(6) . 2_655
O4 Cl1 In2 O4 5.0(7) 2_655 .
In1 Cl1 In2 O4 1.01(14) . .
O4 Cl1 In2 N2 96.2(6) 2_655 .
In1 Cl1 In2 N2 92.27(8) . .
O4 Cl1 In2 N2 -88.9(6) 2_655 2_655
In1 Cl1 In2 N2 -92.82(9) . 2_655
O4 Cl1 In2 Cl1 4.0(6) 2_655 2_655
In1 Cl1 In2 Cl1 0.0 . 2_655
O2 In2 O4 Cl1 5.5(6) . 2_655
O2 In2 O4 Cl1 -174.4(3) 2_655 2_655
O4 In2 O4 Cl1 -174.6(8) 2_655 2_655
N2 In2 O4 Cl1 91.6(6) . 2_655
N2 In2 O4 Cl1 -84.7(6) 2_655 2_655
Cl1 In2 O4 Cl1 -176.0(6) . 2_655
O2 In2 O4 In1 -179.9(2) . .
O2 In2 O4 In1 0.2(6) 2_655 .
O4 In2 O4 In1 0.0 2_655 .
N2 In2 O4 In1 -93.8(2) . .
N2 In2 O4 In1 89.9(2) 2_655 .
Cl1 In2 O4 In1 -1.39(19) . .
Cl1 In2 O4 In1 174.6(8) 2_655 .
O1 In1 O4 Cl1 178.1(3) . 2_655
O1 In1 O4 Cl1 -4.2(5) 2_655 2_655
O4 In1 O4 Cl1 174.8(7) 2_655 2_655
N1 In1 O4 Cl1 82.7(5) 2_655 2_655
N1 In1 O4 Cl1 -94.2(5) . 2_655
Cl1 In1 O4 Cl1 176.2(5) . 2_655
O1 In1 O4 In2 3.3(7) . .
O1 In1 O4 In2 -179.0(2) 2_655 .
O4 In1 O4 In2 0.0 2_655 .
N1 In1 O4 In2 -92.1(2) 2_655 .
N1 In1 O4 In2 91.0(2) . .
Cl1 In1 O4 In2 -174.8(7) 2_655 .
Cl1 In1 O4 In2 1.40(19) . .
C1E C1D N1E N1E -11(100) . 7_656
