#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:36:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178955 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118423.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_4118423
loop_
_publ_author_name
'Insun Yu'
'Alberto Acosta-Ramírez'
'Parisa Mehrkhodavandi'
_publ_section_title
;
 Mechanism of Living Lactide Polymerization by Dinuclear Indium Catalysts
 and Its Impact on Isoselectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12758
_journal_page_last               12773
_journal_paper_doi               10.1021/ja3048046
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C25 H44 I In N2 O2'
_chemical_formula_sum            'C25 H44 I In N2 O2'
_chemical_formula_weight         646.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.305(3)
_cell_angle_beta                 86.763(3)
_cell_angle_gamma                79.914(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4732(6)
_cell_length_b                   10.9899(6)
_cell_length_c                   11.9172(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.49
_cell_volume                     1342.73(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27585
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.8020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       irregular
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+1.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                4764
_reflns_number_total             6135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3048046_si_002_4.cif
_cod_data_source_block           pm063_0m
_cod_database_code               4118423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.8575(3) 0.2605(3) 0.5402(3) 0.0197(6) Uani 1 1 d .
H3 H 0.8939 0.2147 0.4740 0.024 Uiso 1 1 calc R
C2 C 0.9713(3) 0.2848(3) 0.6045(3) 0.0247(7) Uani 1 1 d .
H4A H 1.0243 0.3349 0.5538 0.030 Uiso 1 1 calc R
H4B H 0.9373 0.3336 0.6685 0.030 Uiso 1 1 calc R
C3 C 1.0571(3) 0.1654(3) 0.6493(3) 0.0286(8) Uani 1 1 d .
H5A H 1.1024 0.1232 0.5849 0.034 Uiso 1 1 calc R
H5B H 1.1239 0.1860 0.6964 0.034 Uiso 1 1 calc R
C4 C 0.9811(3) 0.0779(3) 0.7186(3) 0.0325(8) Uani 1 1 d .
H6A H 0.9468 0.1141 0.7893 0.039 Uiso 1 1 calc R
H6B H 1.0389 -0.0018 0.7389 0.039 Uiso 1 1 calc R
C5 C 0.8685(3) 0.0544(3) 0.6518(3) 0.0298(8) Uani 1 1 d .
H7A H 0.9033 0.0127 0.5839 0.036 Uiso 1 1 calc R
H7B H 0.8180 -0.0012 0.6989 0.036 Uiso 1 1 calc R
C6 C 0.7798(3) 0.1765(3) 0.6164(3) 0.0232(7) Uani 1 1 d .
H2 H 0.7538 0.2189 0.6867 0.028 Uiso 1 1 calc R
C7 C 0.8310(3) 0.4379(3) 0.3932(2) 0.0189(6) Uani 1 1 d .
H8A H 0.9136 0.4615 0.4122 0.023 Uiso 1 1 calc R
H8B H 0.7712 0.5152 0.3696 0.023 Uiso 1 1 calc R
C8 C 0.7605(3) 0.3026(3) 0.2538(3) 0.0194(6) Uani 1 1 d .
C9 C 0.7862(3) 0.2458(3) 0.1511(3) 0.0220(7) Uani 1 1 d .
C10 C 0.9069(3) 0.2475(3) 0.0968(3) 0.0238(7) Uani 1 1 d .
H12 H 0.9242 0.2086 0.0285 0.029 Uiso 1 1 calc R
C11 C 1.0043(3) 0.3020(3) 0.1354(3) 0.0227(7) Uani 1 1 d .
C12 C 0.9766(3) 0.3566(3) 0.2354(3) 0.0218(7) Uani 1 1 d .
H10 H 1.0412 0.3938 0.2651 0.026 Uiso 1 1 calc R
C13 C 0.8571(3) 0.3594(3) 0.2948(2) 0.0173(6) Uani 1 1 d .
C14 C 1.1362(3) 0.2984(3) 0.0712(3) 0.0273(7) Uani 1 1 d .
C15 C 1.1935(3) 0.4141(3) 0.0831(3) 0.0390(9) Uani 1 1 d .
H21A H 1.2773 0.4087 0.0413 0.058 Uiso 1 1 calc R
H21B H 1.2058 0.4208 0.1630 0.058 Uiso 1 1 calc R
H21C H 1.1342 0.4875 0.0525 0.058 Uiso 1 1 calc R
C16 C 1.2289(3) 0.1844(3) 0.1194(3) 0.0358(9) Uani 1 1 d .
H22A H 1.1925 0.1095 0.1116 0.054 Uiso 1 1 calc R
H22B H 1.2405 0.1913 0.1994 0.054 Uiso 1 1 calc R
H22C H 1.3130 0.1793 0.0782 0.054 Uiso 1 1 calc R
C17 C 1.1251(4) 0.2865(5) -0.0548(3) 0.0491(12) Uani 1 1 d .
H20A H 1.0883 0.2122 -0.0642 0.074 Uiso 1 1 calc R
H20B H 1.2115 0.2796 -0.0924 0.074 Uiso 1 1 calc R
H20C H 1.0685 0.3600 -0.0885 0.074 Uiso 1 1 calc R
C18 C 0.6818(3) 0.1917(3) 0.0969(3) 0.0275(8) Uani 1 1 d .
C19 C 0.7283(4) 0.1436(4) -0.0167(3) 0.0446(11) Uani 1 1 d .
H17A H 0.6588 0.1098 -0.0481 0.067 Uiso 1 1 calc R
H17B H 0.8045 0.0783 -0.0063 0.067 Uiso 1 1 calc R
H17C H 0.7515 0.2119 -0.0687 0.067 Uiso 1 1 calc R
C20 C 0.5650(3) 0.2940(4) 0.0745(3) 0.0375(9) Uani 1 1 d .
H16A H 0.4975 0.2601 0.0401 0.056 Uiso 1 1 calc R
H16B H 0.5916 0.3611 0.0231 0.056 Uiso 1 1 calc R
H16C H 0.5307 0.3265 0.1458 0.056 Uiso 1 1 calc R
C21 C 0.6385(4) 0.0846(4) 0.1735(3) 0.0373(9) Uani 1 1 d .
H18A H 0.5718 0.0522 0.1367 0.056 Uiso 1 1 calc R
H18B H 0.6029 0.1147 0.2455 0.056 Uiso 1 1 calc R
H18C H 0.7132 0.0183 0.1874 0.056 Uiso 1 1 calc R
C22 C 0.4724(3) 0.5672(3) 0.2790(3) 0.0259(7) Uani 1 1 d .
H24A H 0.3954 0.6336 0.2712 0.031 Uiso 1 1 calc R
H24B H 0.4502 0.4915 0.2519 0.031 Uiso 1 1 calc R
C23 C 0.5841(3) 0.6065(4) 0.2065(3) 0.0371(9) Uani 1 1 d .
H25A H 0.5594 0.6222 0.1276 0.056 Uiso 1 1 calc R
H25B H 0.6601 0.5404 0.2129 0.056 Uiso 1 1 calc R
H25C H 0.6052 0.6825 0.2320 0.056 Uiso 1 1 calc R
C24 C 0.5661(3) 0.1182(3) 0.6527(3) 0.0295(8) Uani 1 1 d .
H23A H 0.5499 0.1760 0.7116 0.044 Uiso 1 1 calc R
H23B H 0.6046 0.0357 0.6860 0.044 Uiso 1 1 calc R
H23C H 0.4840 0.1135 0.6192 0.044 Uiso 1 1 calc R
C25 C 0.6795(3) 0.0739(3) 0.4768(3) 0.0279(7) Uani 1 1 d .
H1A H 0.7392 0.1019 0.4175 0.042 Uiso 1 1 calc R
H1B H 0.5969 0.0693 0.4441 0.042 Uiso 1 1 calc R
H1C H 0.7175 -0.0083 0.5110 0.042 Uiso 1 1 calc R
N1 N 0.7740(2) 0.3767(2) 0.4969(2) 0.0165(5) Uani 1 1 d .
N2 N 0.6566(2) 0.1627(2) 0.5642(2) 0.0203(5) Uani 1 1 d .
O1 O 0.64445(19) 0.3039(2) 0.30692(18) 0.0213(5) Uani 1 1 d .
O2 O 0.50282(19) 0.54313(18) 0.39453(16) 0.0176(4) Uani 1 1 d .
In1 In 0.567878(19) 0.354358(18) 0.463964(17) 0.01500(6) Uani 1 1 d .
I1 I 0.327681(19) 0.287081(19) 0.429107(17) 0.02255(6) Uani 1 1 d .
H2N H 0.762(3) 0.428(3) 0.546(3) 0.010(8) 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
N1 C1 C2 112.3(2) . .
N1 C1 C6 111.6(2) . .
C2 C1 C6 109.2(3) . .
N1 C1 H3 107.8 . .
C2 C1 H3 107.8 . .
C6 C1 H3 107.8 . .
C3 C2 C1 112.4(3) . .
C3 C2 H4A 109.1 . .
C1 C2 H4A 109.1 . .
C3 C2 H4B 109.1 . .
C1 C2 H4B 109.1 . .
H4A C2 H4B 107.9 . .
C4 C3 C2 112.5(3) . .
C4 C3 H5A 109.1 . .
C2 C3 H5A 109.1 . .
C4 C3 H5B 109.1 . .
C2 C3 H5B 109.1 . .
H5A C3 H5B 107.8 . .
C3 C4 C5 110.3(3) . .
C3 C4 H6A 109.6 . .
C5 C4 H6A 109.6 . .
C3 C4 H6B 109.6 . .
C5 C4 H6B 109.6 . .
H6A C4 H6B 108.1 . .
C6 C5 C4 110.7(3) . .
C6 C5 H7A 109.5 . .
C4 C5 H7A 109.5 . .
C6 C5 H7B 109.5 . .
C4 C5 H7B 109.5 . .
H7A C5 H7B 108.1 . .
N2 C6 C5 114.9(3) . .
N2 C6 C1 112.0(3) . .
C5 C6 C1 109.3(3) . .
N2 C6 H2 106.7 . .
C5 C6 H2 106.7 . .
C1 C6 H2 106.7 . .
N1 C7 C13 114.8(2) . .
N1 C7 H8A 108.6 . .
C13 C7 H8A 108.6 . .
N1 C7 H8B 108.6 . .
C13 C7 H8B 108.6 . .
H8A C7 H8B 107.6 . .
O1 C8 C13 122.1(3) . .
O1 C8 C9 119.1(3) . .
C13 C8 C9 118.8(3) . .
C10 C9 C8 117.9(3) . .
C10 C9 C18 120.5(3) . .
C8 C9 C18 121.5(3) . .
C11 C10 C9 124.6(3) . .
C11 C10 H12 117.7 . .
C9 C10 H12 117.7 . .
C12 C11 C10 116.2(3) . .
C12 C11 C14 122.3(3) . .
C10 C11 C14 121.5(3) . .
C11 C12 C13 122.6(3) . .
C11 C12 H10 118.7 . .
C13 C12 H10 118.7 . .
C12 C13 C8 119.9(3) . .
C12 C13 C7 117.6(3) . .
C8 C13 C7 122.1(3) . .
C15 C14 C16 109.2(3) . .
C15 C14 C17 108.3(3) . .
C16 C14 C17 107.8(3) . .
C15 C14 C11 111.7(3) . .
C16 C14 C11 108.2(3) . .
C17 C14 C11 111.6(3) . .
C14 C15 H21A 109.5 . .
C14 C15 H21B 109.5 . .
H21A C15 H21B 109.5 . .
C14 C15 H21C 109.5 . .
H21A C15 H21C 109.5 . .
H21B C15 H21C 109.5 . .
C14 C16 H22A 109.5 . .
C14 C16 H22B 109.5 . .
H22A C16 H22B 109.5 . .
C14 C16 H22C 109.5 . .
H22A C16 H22C 109.5 . .
H22B C16 H22C 109.5 . .
C14 C17 H20A 109.5 . .
C14 C17 H20B 109.5 . .
H20A C17 H20B 109.5 . .
C14 C17 H20C 109.5 . .
H20A C17 H20C 109.5 . .
H20B C17 H20C 109.5 . .
C20 C18 C19 106.7(3) . .
C20 C18 C9 109.0(3) . .
C19 C18 C9 112.2(3) . .
C20 C18 C21 109.3(3) . .
C19 C18 C21 108.0(3) . .
C9 C18 C21 111.4(3) . .
C18 C19 H17A 109.5 . .
C18 C19 H17B 109.5 . .
H17A C19 H17B 109.5 . .
C18 C19 H17C 109.5 . .
H17A C19 H17C 109.5 . .
H17B C19 H17C 109.5 . .
C18 C20 H16A 109.5 . .
C18 C20 H16B 109.5 . .
H16A C20 H16B 109.5 . .
C18 C20 H16C 109.5 . .
H16A C20 H16C 109.5 . .
H16B C20 H16C 109.5 . .
C18 C21 H18A 109.5 . .
C18 C21 H18B 109.5 . .
H18A C21 H18B 109.5 . .
C18 C21 H18C 109.5 . .
H18A C21 H18C 109.5 . .
H18B C21 H18C 109.5 . .
O2 C22 C23 112.0(3) . .
O2 C22 H24A 109.2 . .
C23 C22 H24A 109.2 . .
O2 C22 H24B 109.2 . .
C23 C22 H24B 109.2 . .
H24A C22 H24B 107.9 . .
C22 C23 H25A 109.5 . .
C22 C23 H25B 109.5 . .
H25A C23 H25B 109.5 . .
C22 C23 H25C 109.5 . .
H25A C23 H25C 109.5 . .
H25B C23 H25C 109.5 . .
N2 C24 H23A 109.5 . .
N2 C24 H23B 109.5 . .
H23A C24 H23B 109.5 . .
N2 C24 H23C 109.5 . .
H23A C24 H23C 109.5 . .
H23B C24 H23C 109.5 . .
N2 C25 H1A 109.5 . .
N2 C25 H1B 109.5 . .
H1A C25 H1B 109.5 . .
N2 C25 H1C 109.5 . .
H1A C25 H1C 109.5 . .
H1B C25 H1C 109.5 . .
C1 N1 C7 112.8(2) . .
C1 N1 In1 114.11(18) . .
C7 N1 In1 109.05(18) . .
C1 N1 H2N 110(2) . .
C7 N1 H2N 107(2) . .
In1 N1 H2N 103(2) . .
C25 N2 C24 108.3(3) . .
C25 N2 C6 112.4(2) . .
C24 N2 C6 109.6(2) . .
C25 N2 In1 104.01(19) . .
C24 N2 In1 113.23(19) . .
C6 N2 In1 109.24(18) . .
C8 O1 In1 133.83(19) . .
C22 O2 In1 130.22(18) . 2_666
C22 O2 In1 119.69(18) . .
In1 O2 In1 105.84(8) 2_666 .
O1 In1 O2 163.88(8) . 2_666
O1 In1 O2 91.22(8) . .
O2 In1 O2 74.16(8) 2_666 .
O1 In1 N1 85.06(8) . .
O2 In1 N1 89.90(8) 2_666 .
O2 In1 N1 96.83(8) . .
O1 In1 N2 94.93(9) . .
O2 In1 N2 98.69(8) 2_666 .
O2 In1 N2 170.06(8) . .
N1 In1 N2 75.97(9) . .
O1 In1 I1 92.77(6) . .
O2 In1 I1 94.41(5) 2_666 .
O2 In1 I1 91.82(5) . .
N1 In1 I1 171.11(6) . .
N2 In1 I1 95.67(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.480(4) .
C1 C2 1.528(4) .
C1 C6 1.534(4) .
C1 H3 1.0000 .
C2 C3 1.523(5) .
C2 H4A 0.9900 .
C2 H4B 0.9900 .
C3 C4 1.509(5) .
C3 H5A 0.9900 .
C3 H5B 0.9900 .
C4 C5 1.530(5) .
C4 H6A 0.9900 .
C4 H6B 0.9900 .
C5 C6 1.529(4) .
C5 H7A 0.9900 .
C5 H7B 0.9900 .
C6 N2 1.502(4) .
C6 H2 1.0000 .
C7 N1 1.493(4) .
C7 C13 1.509(4) .
C7 H8A 0.9900 .
C7 H8B 0.9900 .
C8 O1 1.336(3) .
C8 C13 1.410(4) .
C8 C9 1.421(4) .
C9 C10 1.390(4) .
C9 C18 1.532(4) .
C10 C11 1.390(4) .
C10 H12 0.9500 .
C11 C12 1.381(4) .
C11 C14 1.538(4) .
C12 C13 1.399(4) .
C12 H10 0.9500 .
C14 C15 1.520(5) .
C14 C16 1.529(5) .
C14 C17 1.533(5) .
C15 H21A 0.9800 .
C15 H21B 0.9800 .
C15 H21C 0.9800 .
C16 H22A 0.9800 .
C16 H22B 0.9800 .
C16 H22C 0.9800 .
C17 H20A 0.9800 .
C17 H20B 0.9800 .
C17 H20C 0.9800 .
C18 C20 1.525(5) .
C18 C19 1.526(4) .
C18 C21 1.534(5) .
C19 H17A 0.9800 .
C19 H17B 0.9800 .
C19 H17C 0.9800 .
C20 H16A 0.9800 .
C20 H16B 0.9800 .
C20 H16C 0.9800 .
C21 H18A 0.9800 .
C21 H18B 0.9800 .
C21 H18C 0.9800 .
C22 O2 1.420(4) .
C22 C23 1.514(4) .
C22 H24A 0.9900 .
C22 H24B 0.9900 .
C23 H25A 0.9800 .
C23 H25B 0.9800 .
C23 H25C 0.9800 .
C24 N2 1.483(4) .
C24 H23A 0.9800 .
C24 H23B 0.9800 .
C24 H23C 0.9800 .
C25 N2 1.478(4) .
C25 H1A 0.9800 .
C25 H1B 0.9800 .
C25 H1C 0.9800 .
N1 In1 2.275(2) .
N1 H2N 0.84(3) .
N2 In1 2.381(3) .
O1 In1 2.082(2) .
O2 In1 2.1460(19) 2_666
O2 In1 2.163(2) .
In1 O2 2.1460(19) 2_666
In1 I1 2.8068(3) .
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
N1 C1 C2 C3 179.9(3) . .
C6 C1 C2 C3 55.5(3) . .
C1 C2 C3 C4 -53.3(4) . .
C2 C3 C4 C5 53.2(4) . .
C3 C4 C5 C6 -57.6(4) . .
C4 C5 C6 N2 -172.1(3) . .
C4 C5 C6 C1 61.1(4) . .
N1 C1 C6 N2 47.5(3) . .
C2 C1 C6 N2 172.4(2) . .
N1 C1 C6 C5 176.0(3) . .
C2 C1 C6 C5 -59.1(3) . .
O1 C8 C9 C10 179.0(3) . .
C13 C8 C9 C10 1.0(5) . .
O1 C8 C9 C18 3.1(5) . .
C13 C8 C9 C18 -175.0(3) . .
C8 C9 C10 C11 -0.7(5) . .
C18 C9 C10 C11 175.4(3) . .
C9 C10 C11 C12 0.6(5) . .
C9 C10 C11 C14 179.2(3) . .
C10 C11 C12 C13 -0.9(5) . .
C14 C11 C12 C13 -179.5(3) . .
C11 C12 C13 C8 1.3(5) . .
C11 C12 C13 C7 -171.1(3) . .
O1 C8 C13 C12 -179.3(3) . .
C9 C8 C13 C12 -1.3(5) . .
O1 C8 C13 C7 -7.3(5) . .
C9 C8 C13 C7 170.7(3) . .
N1 C7 C13 C12 -134.9(3) . .
N1 C7 C13 C8 52.9(4) . .
C12 C11 C14 C15 -34.0(4) . .
C10 C11 C14 C15 147.5(3) . .
C12 C11 C14 C16 86.2(4) . .
C10 C11 C14 C16 -92.3(4) . .
C12 C11 C14 C17 -155.4(3) . .
C10 C11 C14 C17 26.1(5) . .
C10 C9 C18 C20 -117.8(3) . .
C8 C9 C18 C20 58.1(4) . .
C10 C9 C18 C19 0.2(5) . .
C8 C9 C18 C19 176.1(3) . .
C10 C9 C18 C21 121.5(3) . .
C8 C9 C18 C21 -62.6(4) . .
C2 C1 N1 C7 77.8(3) . .
C6 C1 N1 C7 -159.1(2) . .
C2 C1 N1 In1 -157.0(2) . .
C6 C1 N1 In1 -33.9(3) . .
C13 C7 N1 C1 59.1(3) . .
C13 C7 N1 In1 -68.8(3) . .
C5 C6 N2 C25 -47.2(4) . .
C1 C6 N2 C25 78.3(3) . .
C5 C6 N2 C24 73.3(3) . .
C1 C6 N2 C24 -161.2(3) . .
C5 C6 N2 In1 -162.1(2) . .
C1 C6 N2 In1 -36.6(3) . .
C13 C8 O1 In1 -10.6(5) . .
C9 C8 O1 In1 171.4(2) . .
C23 C22 O2 In1 109.1(3) . 2_666
C23 C22 O2 In1 -97.5(3) . .
C8 O1 In1 O2 65.7(4) . 2_666
C8 O1 In1 O2 90.3(3) . .
C8 O1 In1 N1 -6.5(3) . .
C8 O1 In1 N2 -81.9(3) . .
C8 O1 In1 I1 -177.9(3) . .
C22 O2 In1 O1 27.7(2) . .
In1 O2 In1 O1 -173.12(9) 2_666 .
C22 O2 In1 O2 -159.1(2) . 2_666
In1 O2 In1 O2 0.0 2_666 2_666
C22 O2 In1 N1 112.9(2) . .
In1 O2 In1 N1 -87.95(9) 2_666 .
C22 O2 In1 N2 156.0(4) . .
In1 O2 In1 N2 -44.8(5) 2_666 .
C22 O2 In1 I1 -65.07(19) . .
In1 O2 In1 I1 94.07(7) 2_666 .
C1 N1 In1 O1 -85.7(2) . .
C7 N1 In1 O1 41.48(18) . .
C1 N1 In1 O2 109.6(2) . 2_666
C7 N1 In1 O2 -123.19(18) . 2_666
C1 N1 In1 O2 -176.34(19) . .
C7 N1 In1 O2 -49.16(19) . .
C1 N1 In1 N2 10.65(19) . .
C7 N1 In1 N2 137.82(19) . .
C1 N1 In1 I1 -9.5(6) . .
C7 N1 In1 I1 117.7(4) . .
C25 N2 In1 O1 -22.33(19) . .
C24 N2 In1 O1 -139.7(2) . .
C6 N2 In1 O1 97.83(19) . .
C25 N2 In1 O2 166.31(18) . 2_666
C24 N2 In1 O2 48.9(2) . 2_666
C6 N2 In1 O2 -73.53(19) . 2_666
C25 N2 In1 O2 -150.4(4) . .
C24 N2 In1 O2 92.3(5) . .
C6 N2 In1 O2 -30.2(5) . .
C25 N2 In1 N1 -105.99(19) . .
C24 N2 In1 N1 136.6(2) . .
C6 N2 In1 N1 14.18(18) . .
C25 N2 In1 I1 70.95(18) . .
C24 N2 In1 I1 -46.4(2) . .
C6 N2 In1 I1 -168.89(18) . .
