#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206242.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_7206242
loop_
_publ_author_name
'Platero-Prats, Ana E.'
'Bernini, María C.'
'Medina, Manuela E.'
'López-Torres, Elena'
'Gutiérrez-Puebla, Enrique'
'Ángeles Monge, M.'
'Snejko, Natalia'
_publ_section_title
;
 Three novel indium MOFs derived from diphenic acid: synthesis, crystal
 structures and supramolecular chemistry
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4965
_journal_paper_doi               10.1039/c1ce05196b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C66 H42 In2 N4 O13'
_chemical_formula_weight         1328.84
_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                96.492(4)
_cell_angle_beta                 100.320(5)
_cell_angle_gamma                104.967(4)
_cell_formula_units_Z            2
_cell_length_a                   9.835(2)
_cell_length_b                   13.839(3)
_cell_length_c                   21.881(5)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.25
_cell_volume                     2790.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1929
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0884P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                3656
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05196b.txt
_cod_data_source_block           in1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2790.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206242
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.15001(10) 0.22663(7) 0.06088(5) 0.0345(4) Uani 1 1 d . . .
In2 In 0.42124(10) 0.59408(7) 0.38465(5) 0.0341(4) Uani 1 1 d . . .
O1 O 0.2644(10) 0.1468(7) 0.1411(5) 0.057(3) Uani 1 1 d . . .
O2 O 0.0470(11) 0.0776(7) 0.0828(6) 0.054(3) Uani 1 1 d . . .
O3 O -0.2924(11) -0.1505(9) -0.0131(6) 0.064(3) Uani 1 1 d . . .
O4 O -0.1005(12) -0.1681(7) 0.0447(5) 0.052(3) Uani 1 1 d . . .
O5 O 0.3469(10) 0.3545(7) 0.1049(5) 0.057(3) Uani 1 1 d . . .
O6 O 0.2024(12) 0.3974(8) 0.0362(6) 0.079(4) Uani 1 1 d . . .
O7 O 0.3714(10) 0.5489(7) 0.2752(5) 0.043(3) Uani 1 1 d . . .
O8 O 0.2394(10) 0.6239(8) 0.3223(5) 0.047(3) Uani 1 1 d . . .
O9 O 0.2223(12) 0.4913(8) 0.4227(6) 0.068(4) Uani 1 1 d . . .
O10 O 0.3837(11) 0.4319(7) 0.3899(5) 0.041(3) Uani 1 1 d . . .
O11 O 0.6590(12) 0.2703(8) 0.5360(5) 0.057(3) Uani 1 1 d . . .
O12 O 0.4927(10) 0.3527(8) 0.5176(5) 0.043(3) Uani 1 1 d . . .
N1 N 0.0765(13) 0.2839(8) 0.1501(6) 0.034(3) Uani 1 1 d . . .
N2 N -0.0836(12) 0.2365(9) 0.0308(7) 0.042(3) Uani 1 1 d . . .
N3 N 0.5505(13) 0.7496(9) 0.3680(6) 0.044(3) Uani 1 1 d . . .
N4 N 0.6531(12) 0.5869(9) 0.3823(6) 0.038(3) Uani 1 1 d . . .
C1 C 0.1474(18) 0.0765(11) 0.1264(8) 0.036(4) Uani 1 1 d . . .
C2 C 0.1327(16) -0.0135(10) 0.1614(7) 0.041(4) Uani 1 1 d . . .
C3 C 0.2624(16) -0.0348(12) 0.1851(8) 0.055(5) Uani 1 1 d . . .
H3 H 0.3505 0.0036 0.1795 0.066 Uiso 1 1 calc R . .
C4 C 0.2519(18) -0.1164(12) 0.2175(7) 0.049(5) Uani 1 1 d . . .
H4 H 0.3350 -0.1346 0.2322 0.059 Uiso 1 1 calc R . .
C5 C 0.123(2) -0.1711(13) 0.2287(9) 0.073(6) Uani 1 1 d . . .
H5 H 0.1205 -0.2234 0.2521 0.087 Uiso 1 1 calc R . .
C6 C 0.002(2) -0.1479(11) 0.2051(8) 0.057(5) Uani 1 1 d . . .
H6 H -0.0851 -0.1858 0.2124 0.068 Uiso 1 1 calc R . .
C7 C -0.0001(16) -0.0693(11) 0.1701(7) 0.042(4) Uani 1 1 d . . .
C8 C -0.1366(16) -0.0427(11) 0.1506(9) 0.042(4) Uani 1 1 d . . .
C9 C -0.2280(17) -0.0671(11) 0.0922(10) 0.053(5) Uani 1 1 d . . .
C10 C -0.3502(17) -0.0291(13) 0.0834(10) 0.063(6) Uani 1 1 d . . .
H10 H -0.4118 -0.0436 0.0439 0.076 Uiso 1 1 calc R . .
C11 C -0.380(2) 0.0300(13) 0.1333(12) 0.070(6) Uani 1 1 d . . .
H11 H -0.4612 0.0529 0.1273 0.084 Uiso 1 1 calc R . .
C12 C -0.291(2) 0.0523(14) 0.1880(11) 0.078(6) Uani 1 1 d . . .
H12 H -0.3084 0.0923 0.2210 0.094 Uiso 1 1 calc R . .
C13 C -0.169(2) 0.0171(13) 0.1982(9) 0.066(6) Uani 1 1 d . . .
H66 H -0.1073 0.0342 0.2378 0.079 Uiso 1 1 calc R . .
C14 C -0.2049(18) -0.1357(12) 0.0378(8) 0.039(4) Uani 1 1 d . . .
C15 C 0.3076(16) 0.4207(11) 0.0789(8) 0.037(4) Uani 1 1 d . . .
C16 C 0.3983(14) 0.5299(10) 0.1041(6) 0.028(4) Uani 1 1 d . . .
C17 C 0.5346(17) 0.5616(12) 0.0916(8) 0.055(5) Uani 1 1 d . . .
H16 H 0.5678 0.5173 0.0669 0.066 Uiso 1 1 calc R . .
C18 C 0.6213(16) 0.6594(13) 0.1160(8) 0.052(5) Uani 1 1 d . . .
H17 H 0.7073 0.6837 0.1032 0.063 Uiso 1 1 calc R . .
C19 C 0.5798(17) 0.7219(11) 0.1599(7) 0.044(4) Uani 1 1 d . . .
H18 H 0.6419 0.7844 0.1805 0.053 Uiso 1 1 calc R . .
C20 C 0.4473(17) 0.6882(11) 0.1710(7) 0.043(4) Uani 1 1 d . . .
H19 H 0.4184 0.7308 0.1988 0.051 Uiso 1 1 calc R . .
C21 C 0.3481(15) 0.5925(11) 0.1435(7) 0.034(4) Uani 1 1 d . . .
C22 C 0.2000(14) 0.5714(10) 0.1526(8) 0.036(4) Uani 1 1 d . . .
C23 C 0.0882(16) 0.5581(10) 0.0985(7) 0.044(4) Uani 1 1 d . . .
H22 H 0.1095 0.5568 0.0588 0.052 Uiso 1 1 calc R . .
C24 C -0.0498(17) 0.5474(11) 0.1049(9) 0.051(5) Uani 1 1 d . . .
H23 H -0.1208 0.5374 0.0685 0.062 Uiso 1 1 calc R . .
C25 C -0.0913(16) 0.5504(12) 0.1627(9) 0.055(5) Uani 1 1 d . . .
H24 H -0.1859 0.5452 0.1659 0.065 Uiso 1 1 calc R . .
C26 C 0.0187(16) 0.5617(10) 0.2151(8) 0.041(4) Uani 1 1 d . . .
H25 H -0.0037 0.5622 0.2547 0.049 Uiso 1 1 calc R . .
C27 C 0.1623(14) 0.5725(10) 0.2105(8) 0.033(4) Uani 1 1 d . . .
C28 C 0.2637(15) 0.5800(11) 0.2727(7) 0.034(4) Uani 1 1 d . . .
C29 C 0.1568(19) 0.3068(11) 0.2086(8) 0.053(5) Uani 1 1 d . . .
H28 H 0.2537 0.3092 0.2147 0.063 Uiso 1 1 calc R . .
C30 C 0.101(2) 0.3269(11) 0.2602(8) 0.055(5) Uani 1 1 d . . .
H29 H 0.1589 0.3392 0.3003 0.066 Uiso 1 1 calc R . .
C31 C -0.040(2) 0.3294(12) 0.2536(9) 0.066(6) Uani 1 1 d . . .
H30 H -0.0769 0.3455 0.2885 0.079 Uiso 1 1 calc R . .
C32 C -0.1253(19) 0.3068(11) 0.1929(9) 0.049(5) Uani 1 1 d . . .
C33 C -0.0612(18) 0.2847(10) 0.1426(8) 0.042(4) Uani 1 1 d . . .
C34 C -0.270(2) 0.3066(13) 0.1811(12) 0.084(7) Uani 1 1 d . . .
H33 H -0.3127 0.3180 0.2147 0.101 Uiso 1 1 calc R . .
C35 C -0.351(2) 0.2895(14) 0.1197(12) 0.080(7) Uani 1 1 d . . .
H34 H -0.4447 0.2944 0.1124 0.096 Uiso 1 1 calc R . .
C36 C -0.2875(17) 0.2642(11) 0.0674(9) 0.050(5) Uani 1 1 d . . .
C37 C -0.1455(16) 0.2623(10) 0.0788(8) 0.035(4) Uani 1 1 d . . .
C38 C -0.3671(19) 0.2408(13) 0.0041(12) 0.073(7) Uani 1 1 d . . .
H37 H -0.4629 0.2413 -0.0053 0.087 Uiso 1 1 calc R . .
C39 C -0.2997(19) 0.2176(14) -0.0425(10) 0.067(6) Uani 1 1 d . . .
H38 H -0.3496 0.2028 -0.0843 0.080 Uiso 1 1 calc R . .
C40 C -0.1571(17) 0.2158(12) -0.0279(8) 0.057(5) Uani 1 1 d . . .
H39 H -0.1128 0.1997 -0.0602 0.068 Uiso 1 1 calc R . .
C41 C 0.2730(18) 0.4194(14) 0.4138(8) 0.054(5) Uani 1 1 d . . .
C42 C 0.2111(16) 0.3147(12) 0.4282(8) 0.050(5) Uani 1 1 d . . .
C43 C 0.0862(17) 0.3051(14) 0.4526(7) 0.052(5) Uani 1 1 d . . .
H42 H 0.0488 0.3601 0.4577 0.063 Uiso 1 1 calc R . .
C44 C 0.0194(18) 0.2149(16) 0.4690(9) 0.069(6) Uani 1 1 d . . .
H43 H -0.0618 0.2085 0.4861 0.082 Uiso 1 1 calc R . .
C45 C 0.074(2) 0.1349(15) 0.4598(10) 0.081(7) Uani 1 1 d . . .
H44 H 0.0291 0.0739 0.4714 0.098 Uiso 1 1 calc R . .
C46 C 0.1917(19) 0.1412(12) 0.4343(8) 0.057(5) Uani 1 1 d . . .
H45 H 0.2231 0.0839 0.4271 0.069 Uiso 1 1 calc R . .
C47 C 0.2682(16) 0.2349(11) 0.4184(6) 0.036(4) Uani 1 1 d . . .
C48 C 0.3980(16) 0.2358(11) 0.3939(9) 0.040(4) Uani 1 1 d . . .
C49 C 0.379(2) 0.2025(12) 0.3313(10) 0.065(6) Uani 1 1 d . . .
H48 H 0.2865 0.1864 0.3059 0.078 Uiso 1 1 calc R . .
C50 C 0.496(2) 0.1914(13) 0.3030(9) 0.072(6) Uani 1 1 d . . .
H49 H 0.4812 0.1707 0.2598 0.086 Uiso 1 1 calc R . .
C51 C 0.628(2) 0.2116(12) 0.3404(10) 0.065(5) Uani 1 1 d . . .
H50 H 0.7056 0.2053 0.3230 0.078 Uiso 1 1 calc R . .
C52 C 0.6477(18) 0.2412(11) 0.4035(9) 0.052(5) Uani 1 1 d . . .
H51 H 0.7376 0.2517 0.4297 0.063 Uiso 1 1 calc R . .
C53 C 0.5317(16) 0.2559(10) 0.4293(7) 0.039(4) Uani 1 1 d . . .
C54 C 0.5642(17) 0.2947(12) 0.4997(8) 0.043(4) Uani 1 1 d . . .
C55 C 0.5007(18) 0.8285(12) 0.3640(8) 0.056(5) Uani 1 1 d . . .
H54 H 0.4054 0.8216 0.3666 0.068 Uiso 1 1 calc R . .
C56 C 0.585(3) 0.9227(14) 0.3559(9) 0.081(7) Uani 1 1 d . . .
H55 H 0.5459 0.9765 0.3515 0.097 Uiso 1 1 calc R . .
C57 C 0.731(2) 0.9335(15) 0.3547(10) 0.081(7) Uani 1 1 d . . .
H56 H 0.7892 0.9957 0.3501 0.097 Uiso 1 1 calc R . .
C58 C 0.789(2) 0.8516(15) 0.3604(9) 0.071(6) Uani 1 1 d . . .
C59 C 0.6930(18) 0.7601(12) 0.3673(8) 0.055(5) Uani 1 1 d . . .
C60 C 0.939(2) 0.8567(17) 0.3618(10) 0.098(9) Uani 1 1 d . . .
H59 H 1.0026 0.9160 0.3560 0.117 Uiso 1 1 calc R . .
C61 C 0.985(2) 0.7781(18) 0.3712(10) 0.088(7) Uani 1 1 d . . .
H60 H 1.0832 0.7853 0.3748 0.106 Uiso 1 1 calc R . .
C62 C 0.8948(17) 0.6818(14) 0.3764(7) 0.052(5) Uani 1 1 d . . .
C63 C 0.7459(16) 0.6734(13) 0.3746(7) 0.047(4) Uani 1 1 d . . .
C64 C 0.9363(18) 0.5934(15) 0.3848(8) 0.066(6) Uani 1 1 d . . .
H63 H 1.0308 0.5937 0.3844 0.080 Uiso 1 1 calc R . .
C65 C 0.844(2) 0.5090(15) 0.3933(8) 0.065(5) Uani 1 1 d . . .
H64 H 0.8740 0.4519 0.3999 0.078 Uiso 1 1 calc R . .
C66 C 0.7036(18) 0.5085(13) 0.3919(8) 0.064(5) Uani 1 1 d . . .
H65 H 0.6401 0.4496 0.3982 0.077 Uiso 1 1 calc R . .
O40 O 0.335(2) 0.9332(13) 0.4775(12) 0.064(7) Uani 0.50 1 d P . .
O41 O 0.564(3) 0.449(2) 0.2334(12) 0.104(11) Uani 0.50 1 d P . .
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'
In In -0.7276 1.3100 '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'
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
O2 In1 O5 135.8(4) . . ?
O2 In1 O4 93.3(4) . 2 ?
O5 In1 O4 119.9(4) . 2 ?
O2 In1 O3 87.4(4) . 2 ?
O5 In1 O3 88.1(4) . 2 ?
O4 In1 O3 56.6(4) 2 2 ?
O2 In1 N2 84.8(4) . . ?
O5 In1 N2 127.0(4) . . ?
O4 In1 N2 78.7(5) 2 . ?
O3 In1 N2 134.0(5) 2 . ?
O2 In1 N1 82.3(4) . . ?
O5 In1 N1 81.3(4) . . ?
O4 In1 N1 150.0(4) 2 . ?
O3 In1 N1 151.7(4) 2 . ?
N2 In1 N1 71.3(5) . . ?
O2 In1 O6 165.1(4) . . ?
O5 In1 O6 54.0(3) . . ?
O4 In1 O6 87.7(4) 2 . ?
O3 In1 O6 105.4(4) 2 . ?
N2 In1 O6 80.8(4) . . ?
N1 In1 O6 89.4(4) . . ?
O2 In1 O1 56.1(3) . . ?
O5 In1 O1 80.3(4) . . ?
O4 In1 O1 124.1(4) 2 . ?
O3 In1 O1 74.8(4) 2 . ?
N2 In1 O1 132.9(4) . . ?
N1 In1 O1 77.6(4) . . ?
O6 In1 O1 134.0(4) . . ?
O2 In1 C14 89.0(4) . 2 ?
O5 In1 C14 106.6(4) . 2 ?
O4 In1 C14 28.0(4) 2 2 ?
O3 In1 C14 28.6(4) 2 2 ?
N2 In1 C14 105.9(6) . 2 ?
N1 In1 C14 171.1(4) . 2 ?
O6 In1 C14 98.6(5) . 2 ?
O1 In1 C14 99.4(5) . 2 ?
O2 In1 C1 27.9(4) . . ?
O5 In1 C1 108.2(5) . . ?
O4 In1 C1 111.1(4) 2 . ?
O3 In1 C1 80.9(4) 2 . ?
N2 In1 C1 108.9(4) . . ?
N1 In1 C1 77.7(4) . . ?
O6 In1 C1 159.9(5) . . ?
O1 In1 C1 28.3(4) . . ?
C14 In1 C1 95.6(5) 2 . ?
O2 In1 C15 159.5(5) . . ?
O5 In1 C15 27.4(4) . . ?
O4 In1 C15 106.8(4) 2 . ?
O3 In1 C15 100.0(4) 2 . ?
N2 In1 C15 102.8(4) . . ?
N1 In1 C15 82.2(4) . . ?
O6 In1 C15 26.8(4) . . ?
O1 In1 C15 107.1(4) . . ?
C14 In1 C15 106.7(4) 2 . ?
C1 In1 C15 134.2(5) . . ?
O12 In2 O10 96.2(4) 2_666 . ?
O12 In2 O8 129.4(4) 2_666 . ?
O10 In2 O8 112.1(4) . . ?
O12 In2 N3 87.1(4) 2_666 . ?
O10 In2 N3 154.4(5) . . ?
O8 In2 N3 84.2(4) . . ?
O12 In2 N4 84.2(4) 2_666 . ?
O10 In2 N4 82.9(4) . . ?
O8 In2 N4 138.2(4) . . ?
N3 In2 N4 72.1(4) . . ?
O12 In2 O7 169.1(4) 2_666 . ?
O10 In2 O7 87.6(3) . . ?
O8 In2 O7 57.4(4) . . ?
N3 In2 O7 85.2(4) . . ?
N4 In2 O7 86.1(4) . . ?
O12 In2 O9 82.7(4) 2_666 . ?
O10 In2 O9 55.2(4) . . ?
O8 In2 O9 80.8(4) . . ?
N3 In2 O9 150.1(4) . . ?
N4 In2 O9 134.0(4) . . ?
O7 In2 O9 107.7(4) . . ?
O12 In2 C28 158.1(5) 2_666 . ?
O10 In2 C28 99.4(4) . . ?
O8 In2 C28 29.2(4) . . ?
N3 In2 C28 85.5(4) . . ?
N4 In2 C28 112.9(5) . . ?
O7 In2 C28 28.3(4) . . ?
O9 In2 C28 93.6(4) . . ?
O12 In2 C41 88.5(5) 2_666 . ?
O10 In2 C41 27.9(5) . . ?
O8 In2 C41 97.5(4) . . ?
N3 In2 C41 175.4(5) . . ?
N4 In2 C41 108.8(5) . . ?
O7 In2 C41 99.3(5) . . ?
O9 In2 C41 27.3(4) . . ?
C28 In2 C41 98.1(4) . . ?
C1 O1 In1 85.3(9) . . ?
C1 O2 In1 96.7(9) . . ?
C14 O3 In1 89.5(10) . 2 ?
C14 O4 In1 90.2(10) . 2 ?
C15 O5 In1 96.7(9) . . ?
C15 O6 In1 88.1(9) . . ?
C28 O7 In2 88.4(9) . . ?
C28 O8 In2 93.3(8) . . ?
C41 O9 In2 87.7(10) . . ?
C41 O10 In2 98.1(10) . . ?
C54 O12 In2 106.7(9) . 2_666 ?
C29 N1 C33 117.6(14) . . ?
C29 N1 In1 125.0(11) . . ?
C33 N1 In1 117.0(10) . . ?
C40 N2 C37 120.4(13) . . ?
C40 N2 In1 124.0(12) . . ?
C37 N2 In1 115.5(9) . . ?
C55 N3 C59 119.2(13) . . ?
C55 N3 In2 124.8(11) . . ?
C59 N3 In2 115.8(9) . . ?
C66 N4 C63 118.2(13) . . ?
C66 N4 In2 125.7(11) . . ?
C63 N4 In2 115.9(10) . . ?
O2 C1 O1 121.7(14) . . ?
O2 C1 C2 119.9(14) . . ?
O1 C1 C2 118.4(14) . . ?
O2 C1 In1 55.4(7) . . ?
O1 C1 In1 66.4(8) . . ?
C2 C1 In1 175.2(12) . . ?
C7 C2 C3 122.6(14) . . ?
C7 C2 C1 122.0(14) . . ?
C3 C2 C1 115.3(14) . . ?
C4 C3 C2 116.5(15) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C5 C4 C3 122.5(15) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 119.0(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 123.0(16) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C2 C7 C6 116.4(14) . . ?
C2 C7 C8 123.6(13) . . ?
C6 C7 C8 119.6(15) . . ?
C9 C8 C13 118.4(16) . . ?
C9 C8 C7 128.1(16) . . ?
C13 C8 C7 113.5(17) . . ?
C8 C9 C10 118.4(18) . . ?
C8 C9 C14 122.1(15) . . ?
C10 C9 C14 119.4(17) . . ?
C11 C10 C9 121.2(18) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 118.9(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 121.3(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 121.7(18) . . ?
C8 C13 H66 119.1 . . ?
C12 C13 H66 119.1 . . ?
O4 C14 O3 123.4(16) . . ?
O4 C14 C9 120.1(15) . . ?
O3 C14 C9 116.4(16) . . ?
O4 C14 In1 61.8(9) . 2 ?
O3 C14 In1 61.9(9) . 2 ?
C9 C14 In1 171.2(10) . 2 ?
O6 C15 O5 120.2(14) . . ?
O6 C15 C16 123.5(14) . . ?
O5 C15 C16 116.2(13) . . ?
O6 C15 In1 65.1(8) . . ?
O5 C15 In1 56.0(7) . . ?
C16 C15 In1 167.6(11) . . ?
C17 C16 C21 121.5(14) . . ?
C17 C16 C15 118.7(14) . . ?
C21 C16 C15 119.6(13) . . ?
C16 C17 C18 119.8(16) . . ?
C16 C17 H16 120.1 . . ?
C18 C17 H16 120.1 . . ?
C17 C18 C19 120.3(16) . . ?
C17 C18 H17 119.9 . . ?
C19 C18 H17 119.9 . . ?
C20 C19 C18 117.6(14) . . ?
C20 C19 H18 121.2 . . ?
C18 C19 H18 121.2 . . ?
C19 C20 C21 124.8(15) . . ?
C19 C20 H19 117.6 . . ?
C21 C20 H19 117.6 . . ?
C16 C21 C20 115.5(14) . . ?
C16 C21 C22 125.3(13) . . ?
C20 C21 C22 118.9(14) . . ?
C27 C22 C23 117.6(14) . . ?
C27 C22 C21 124.7(13) . . ?
C23 C22 C21 117.5(15) . . ?
C24 C23 C22 120.1(16) . . ?
C24 C23 H22 120.0 . . ?
C22 C23 H22 120.0 . . ?
C23 C24 C25 124.0(15) . . ?
C23 C24 H23 118.0 . . ?
C25 C24 H23 118.0 . . ?
C26 C25 C24 115.3(15) . . ?
C26 C25 H24 122.3 . . ?
C24 C25 H24 122.3 . . ?
C25 C26 C27 122.4(16) . . ?
C25 C26 H25 118.8 . . ?
C27 C26 H25 118.8 . . ?
C22 C27 C26 120.6(14) . . ?
C22 C27 C28 125.3(13) . . ?
C26 C27 C28 114.0(14) . . ?
O7 C28 O8 120.6(13) . . ?
O7 C28 C27 121.1(15) . . ?
O8 C28 C27 118.2(13) . . ?
O7 C28 In2 63.3(7) . . ?
O8 C28 In2 57.5(7) . . ?
C27 C28 In2 175.2(12) . . ?
N1 C29 C30 122.0(16) . . ?
N1 C29 H28 119.0 . . ?
C30 C29 H28 119.0 . . ?
C31 C30 C29 121.3(16) . . ?
C31 C30 H29 119.3 . . ?
C29 C30 H29 119.3 . . ?
C30 C31 C32 117.6(17) . . ?
C30 C31 H30 121.2 . . ?
C32 C31 H30 121.2 . . ?
C31 C32 C34 122(2) . . ?
C31 C32 C33 117.8(17) . . ?
C34 C32 C33 120.0(18) . . ?
N1 C33 C32 123.6(15) . . ?
N1 C33 C37 116.9(15) . . ?
C32 C33 C37 119.5(16) . . ?
C35 C34 C32 121(2) . . ?
C35 C34 H33 119.4 . . ?
C32 C34 H33 119.4 . . ?
C34 C35 C36 119.4(18) . . ?
C34 C35 H34 120.3 . . ?
C36 C35 H34 120.3 . . ?
C37 C36 C38 118.4(17) . . ?
C37 C36 C35 119.6(18) . . ?
C38 C36 C35 122.0(18) . . ?
N2 C37 C36 121.1(15) . . ?
N2 C37 C33 118.8(14) . . ?
C36 C37 C33 120.1(17) . . ?
C39 C38 C36 118.4(17) . . ?
C39 C38 H37 120.8 . . ?
C36 C38 H37 120.8 . . ?
C38 C39 C40 120.5(18) . . ?
C38 C39 H38 119.8 . . ?
C40 C39 H38 119.8 . . ?
N2 C40 C39 121.1(18) . . ?
N2 C40 H39 119.4 . . ?
C39 C40 H39 119.4 . . ?
O9 C41 O10 119.0(15) . . ?
O9 C41 C42 124.6(17) . . ?
O10 C41 C42 116.4(17) . . ?
O9 C41 In2 65.1(9) . . ?
O10 C41 In2 54.0(8) . . ?
C42 C41 In2 170.2(14) . . ?
C47 C42 C43 122.0(15) . . ?
C47 C42 C41 124.5(16) . . ?
C43 C42 C41 113.5(16) . . ?
C44 C43 C42 120.1(17) . . ?
C44 C43 H42 119.9 . . ?
C42 C43 H42 119.9 . . ?
C45 C44 C43 119.0(18) . . ?
C45 C44 H43 120.5 . . ?
C43 C44 H43 120.5 . . ?
C44 C45 C46 122.0(17) . . ?
C44 C45 H44 119.0 . . ?
C46 C45 H44 119.0 . . ?
C45 C46 C47 121.1(16) . . ?
C45 C46 H45 119.5 . . ?
C47 C46 H45 119.5 . . ?
C42 C47 C46 115.8(15) . . ?
C42 C47 C48 127.0(14) . . ?
C46 C47 C48 117.2(13) . . ?
C53 C48 C49 117.3(16) . . ?
C53 C48 C47 125.2(17) . . ?
C49 C48 C47 117.0(15) . . ?
C48 C49 C50 121.9(16) . . ?
C48 C49 H48 119.0 . . ?
C50 C49 H48 119.0 . . ?
C51 C50 C49 118.7(18) . . ?
C51 C50 H49 120.7 . . ?
C49 C50 H49 120.7 . . ?
C50 C51 C52 119.9(19) . . ?
C50 C51 H50 120.1 . . ?
C52 C51 H50 120.1 . . ?
C51 C52 C53 120.0(16) . . ?
C51 C52 H51 120.0 . . ?
C53 C52 H51 120.0 . . ?
C48 C53 C52 122.1(16) . . ?
C48 C53 C54 121.1(16) . . ?
C52 C53 C54 116.8(14) . . ?
O11 C54 O12 124.0(16) . . ?
O11 C54 C53 119.9(16) . . ?
O12 C54 C53 116.1(13) . . ?
N3 C55 C56 122.7(17) . . ?
N3 C55 H54 118.6 . . ?
C56 C55 H54 118.6 . . ?
C55 C56 C57 118.2(17) . . ?
C55 C56 H55 120.9 . . ?
C57 C56 H55 120.9 . . ?
C58 C57 C56 120.7(18) . . ?
C58 C57 H56 119.7 . . ?
C56 C57 H56 119.7 . . ?
C57 C58 C59 116.2(18) . . ?
C57 C58 C60 124.5(19) . . ?
C59 C58 C60 119.2(18) . . ?
N3 C59 C58 123.0(16) . . ?
N3 C59 C63 117.8(14) . . ?
C58 C59 C63 119.2(17) . . ?
C61 C60 C58 120.1(19) . . ?
C61 C60 H59 120.0 . . ?
C58 C60 H59 120.0 . . ?
C60 C61 C62 124(2) . . ?
C60 C61 H60 118.0 . . ?
C62 C61 H60 118.0 . . ?
C64 C62 C61 127.1(18) . . ?
C64 C62 C63 115.5(16) . . ?
C61 C62 C63 117.4(17) . . ?
N4 C63 C62 121.8(15) . . ?
N4 C63 C59 118.3(14) . . ?
C62 C63 C59 119.8(16) . . ?
C65 C64 C62 121.9(16) . . ?
C65 C64 H63 119.0 . . ?
C62 C64 H63 119.0 . . ?
C64 C65 C66 118.5(17) . . ?
C64 C65 H64 120.7 . . ?
C66 C65 H64 120.7 . . ?
N4 C66 C65 123.9(17) . . ?
N4 C66 H65 118.0 . . ?
C65 C66 H65 118.0 . . ?
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
In1 O2 2.198(10) . ?
In1 O5 2.233(9) . ?
In1 O4 2.279(11) 2 ?
In1 O3 2.282(12) 2 ?
In1 N2 2.318(11) . ?
In1 N1 2.326(11) . ?
In1 O6 2.429(11) . ?
In1 O1 2.437(10) . ?
In1 C14 2.587(17) 2 ?
In1 C1 2.651(15) . ?
In1 C15 2.676(14) . ?
In2 O12 2.124(9) 2_666 ?
In2 O10 2.198(9) . ?
In2 O8 2.205(9) . ?
In2 N3 2.304(12) . ?
In2 N4 2.318(12) . ?
In2 O7 2.334(10) . ?
In2 O9 2.441(11) . ?
In2 C28 2.610(14) . ?
In2 C41 2.690(17) . ?
O1 C1 1.262(16) . ?
O2 C1 1.247(17) . ?
O3 C14 1.239(17) . ?
O3 In1 2.282(12) 2 ?
O4 C14 1.215(17) . ?
O4 In1 2.279(11) 2 ?
O5 C15 1.239(15) . ?
O6 C15 1.209(16) . ?
O7 C28 1.237(16) . ?
O8 C28 1.274(17) . ?
O9 C41 1.234(19) . ?
O10 C41 1.271(19) . ?
O11 C54 1.254(16) . ?
O12 C54 1.270(18) . ?
O12 In2 2.124(9) 2_666 ?
N1 C29 1.335(17) . ?
N1 C33 1.337(18) . ?
N2 C40 1.316(18) . ?
N2 C37 1.363(18) . ?
N3 C55 1.312(17) . ?
N3 C59 1.375(19) . ?
N4 C66 1.327(17) . ?
N4 C63 1.354(17) . ?
C1 C2 1.524(19) . ?
C2 C7 1.392(19) . ?
C2 C3 1.405(19) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.48(2) . ?
C8 C9 1.37(2) . ?
C8 C13 1.39(2) . ?
C9 C10 1.42(2) . ?
C9 C14 1.52(2) . ?
C10 C11 1.41(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.30(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 H66 0.9300 . ?
C14 In1 2.587(17) 2 ?
C15 C16 1.524(19) . ?
C16 C17 1.386(19) . ?
C16 C21 1.393(19) . ?
C17 C18 1.39(2) . ?
C17 H16 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H17 0.9300 . ?
C19 C20 1.34(2) . ?
C19 H18 0.9300 . ?
C20 C21 1.418(19) . ?
C20 H19 0.9300 . ?
C21 C22 1.46(2) . ?
C22 C27 1.381(19) . ?
C22 C23 1.423(18) . ?
C23 C24 1.36(2) . ?
C23 H22 0.9300 . ?
C24 C25 1.40(2) . ?
C24 H23 0.9300 . ?
C25 C26 1.393(19) . ?
C25 H24 0.9300 . ?
C26 C27 1.405(18) . ?
C26 H25 0.9300 . ?
C27 C28 1.512(19) . ?
C29 C30 1.37(2) . ?
C29 H28 0.9300 . ?
C30 C31 1.37(2) . ?
C30 H29 0.9300 . ?
C31 C32 1.39(2) . ?
C31 H30 0.9300 . ?
C32 C34 1.40(2) . ?
C32 C33 1.41(2) . ?
C33 C37 1.45(2) . ?
C34 C35 1.39(3) . ?
C34 H33 0.9300 . ?
C35 C36 1.45(3) . ?
C35 H34 0.9300 . ?
C36 C37 1.38(2) . ?
C36 C38 1.42(2) . ?
C38 C39 1.36(3) . ?
C38 H37 0.9300 . ?
C39 C40 1.39(2) . ?
C39 H38 0.9300 . ?
C40 H39 0.9300 . ?
C41 C42 1.51(2) . ?
C42 C47 1.376(19) . ?
C42 C43 1.41(2) . ?
C43 C44 1.37(2) . ?
C43 H42 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H43 0.9300 . ?
C45 C46 1.36(2) . ?
C45 H44 0.9300 . ?
C46 C47 1.43(2) . ?
C46 H45 0.9300 . ?
C47 C48 1.47(2) . ?
C48 C53 1.343(19) . ?
C48 C49 1.36(2) . ?
C49 C50 1.44(3) . ?
C49 H48 0.9300 . ?
C50 C51 1.35(2) . ?
C50 H49 0.9300 . ?
C51 C52 1.36(2) . ?
C51 H50 0.9300 . ?
C52 C53 1.41(2) . ?
C52 H51 0.9300 . ?
C53 C54 1.52(2) . ?
C55 C56 1.40(2) . ?
C55 H54 0.9300 . ?
C56 C57 1.41(2) . ?
C56 H55 0.9300 . ?
C57 C58 1.40(2) . ?
C57 H56 0.9300 . ?
C58 C59 1.41(2) . ?
C58 C60 1.46(3) . ?
C59 C63 1.44(2) . ?
C60 C61 1.30(3) . ?
C60 H59 0.9300 . ?
C61 C62 1.43(2) . ?
C61 H60 0.9300 . ?
C62 C64 1.41(2) . ?
C62 C63 1.43(2) . ?
C64 C65 1.34(2) . ?
C64 H63 0.9300 . ?
C65 C66 1.37(2) . ?
C65 H64 0.9300 . ?
C66 H65 0.9300 . ?
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
O2 In1 O1 C1 -1.9(8) . . . . ?
O5 In1 O1 C1 170.2(9) . . . . ?
O4 In1 O1 C1 -70.1(9) 2 . . . ?
O3 In1 O1 C1 -99.1(9) 2 . . . ?
N2 In1 O1 C1 37.8(11) . . . . ?
N1 In1 O1 C1 87.1(8) . . . . ?
O6 In1 O1 C1 164.0(8) . . . . ?
C14 In1 O1 C1 -84.3(9) 2 . . . ?
C15 In1 O1 C1 164.8(8) . . . . ?
O5 In1 O2 C1 -9.3(12) . . . . ?
O4 In1 O2 C1 131.6(9) 2 . . . ?
O3 In1 O2 C1 75.3(9) 2 . . . ?
N2 In1 O2 C1 -150.1(10) . . . . ?
N1 In1 O2 C1 -78.3(9) . . . . ?
O6 In1 O2 C1 -135.0(16) . . . . ?
O1 In1 O2 C1 1.9(8) . . . . ?
C14 In1 O2 C1 103.9(10) 2 . . . ?
C15 In1 O2 C1 -36.9(16) . . . . ?
O2 In1 O5 C15 -159.3(9) . . . . ?
O4 In1 O5 C15 67.4(10) 2 . . . ?
O3 In1 O5 C15 116.4(10) 2 . . . ?
N2 In1 O5 C15 -31.3(12) . . . . ?
N1 In1 O5 C15 -89.9(10) . . . . ?
O6 In1 O5 C15 5.7(9) . . . . ?
O1 In1 O5 C15 -168.7(10) . . . . ?
C14 In1 O5 C15 94.4(10) 2 . . . ?
C1 In1 O5 C15 -163.8(9) . . . . ?
O2 In1 O6 C15 129.7(16) . . . . ?
O5 In1 O6 C15 -5.8(9) . . . . ?
O4 In1 O6 C15 -136.1(10) 2 . . . ?
O3 In1 O6 C15 -81.7(11) 2 . . . ?
N2 In1 O6 C15 145.0(11) . . . . ?
N1 In1 O6 C15 73.8(10) . . . . ?
O1 In1 O6 C15 1.8(13) . . . . ?
C14 In1 O6 C15 -110.2(11) 2 . . . ?
C1 In1 O6 C15 24.2(19) . . . . ?
O12 In2 O7 C28 -134.6(19) 2_666 . . . ?
O10 In2 O7 C28 115.2(8) . . . . ?
O8 In2 O7 C28 -3.2(8) . . . . ?
N3 In2 O7 C28 -89.4(8) . . . . ?
N4 In2 O7 C28 -161.8(8) . . . . ?
O9 In2 O7 C28 63.0(8) . . . . ?
C41 In2 O7 C28 89.8(9) . . . . ?
O12 In2 O8 C28 172.5(8) 2_666 . . . ?
O10 In2 O8 C28 -68.5(9) . . . . ?
N3 In2 O8 C28 91.1(9) . . . . ?
N4 In2 O8 C28 36.3(11) . . . . ?
O7 In2 O8 C28 3.1(8) . . . . ?
O9 In2 O8 C28 -114.9(9) . . . . ?
C41 In2 O8 C28 -93.2(9) . . . . ?
O12 In2 O9 C41 -101.1(10) 2_666 . . . ?
O10 In2 O9 C41 1.7(9) . . . . ?
O8 In2 O9 C41 127.0(10) . . . . ?
N3 In2 O9 C41 -172.0(10) . . . . ?
N4 In2 O9 C41 -26.5(12) . . . . ?
O7 In2 O9 C41 75.6(10) . . . . ?
C28 In2 O9 C41 100.7(10) . . . . ?
O12 In2 O10 C41 75.0(9) 2_666 . . . ?
O8 In2 O10 C41 -62.2(10) . . . . ?
N3 In2 O10 C41 171.1(10) . . . . ?
N4 In2 O10 C41 158.3(10) . . . . ?
O7 In2 O10 C41 -115.3(9) . . . . ?
O9 In2 O10 C41 -1.7(9) . . . . ?
C28 In2 O10 C41 -89.5(10) . . . . ?
O2 In1 N1 C29 92.8(12) . . . . ?
O5 In1 N1 C29 -46.0(11) . . . . ?
O4 In1 N1 C29 176.0(10) 2 . . . ?
O3 In1 N1 C29 23.1(16) 2 . . . ?
N2 In1 N1 C29 179.9(12) . . . . ?
O6 In1 N1 C29 -99.6(12) . . . . ?
O1 In1 N1 C29 35.9(11) . . . . ?
C14 In1 N1 C29 107(3) 2 . . . ?
C1 In1 N1 C29 64.8(12) . . . . ?
C15 In1 N1 C29 -73.7(12) . . . . ?
O2 In1 N1 C33 -80.7(10) . . . . ?
O5 In1 N1 C33 140.5(10) . . . . ?
O4 In1 N1 C33 2.6(14) 2 . . . ?
O3 In1 N1 C33 -150.3(9) 2 . . . ?
N2 In1 N1 C33 6.5(9) . . . . ?
O6 In1 N1 C33 86.9(10) . . . . ?
O1 In1 N1 C33 -137.6(10) . . . . ?
C14 In1 N1 C33 -67(4) 2 . . . ?
C1 In1 N1 C33 -108.6(10) . . . . ?
C15 In1 N1 C33 112.9(10) . . . . ?
O2 In1 N2 C40 -98.5(12) . . . . ?
O5 In1 N2 C40 115.0(12) . . . . ?
O4 In1 N2 C40 -4.1(11) 2 . . . ?
O3 In1 N2 C40 -17.1(14) 2 . . . ?
N1 In1 N2 C40 177.9(12) . . . . ?
O6 In1 N2 C40 85.4(12) . . . . ?
O1 In1 N2 C40 -130.7(11) . . . . ?
C14 In1 N2 C40 -11.0(12) 2 . . . ?
C1 In1 N2 C40 -112.8(12) . . . . ?
C15 In1 N2 C40 100.8(12) . . . . ?
O2 In1 N2 C37 79.2(10) . . . . ?
O5 In1 N2 C37 -67.3(11) . . . . ?
O4 In1 N2 C37 173.6(10) 2 . . . ?
O3 In1 N2 C37 160.5(9) 2 . . . ?
N1 In1 N2 C37 -4.4(9) . . . . ?
O6 In1 N2 C37 -96.9(10) . . . . ?
O1 In1 N2 C37 47.0(12) . . . . ?
C14 In1 N2 C37 166.7(10) 2 . . . ?
C1 In1 N2 C37 64.9(10) . . . . ?
C15 In1 N2 C37 -81.5(10) . . . . ?
O12 In2 N3 C55 -92.1(13) 2_666 . . . ?
O10 In2 N3 C55 169.7(11) . . . . ?
O8 In2 N3 C55 38.0(13) . . . . ?
N4 In2 N3 C55 -176.9(14) . . . . ?
O7 In2 N3 C55 95.7(13) . . . . ?
O9 In2 N3 C55 -22.2(17) . . . . ?
C28 In2 N3 C55 67.3(13) . . . . ?
C41 In2 N3 C55 -74(6) . . . . ?
O12 In2 N3 C59 82.8(12) 2_666 . . . ?
O10 In2 N3 C59 -15.4(17) . . . . ?
O8 In2 N3 C59 -147.1(12) . . . . ?
N4 In2 N3 C59 -2.0(11) . . . . ?
O7 In2 N3 C59 -89.5(12) . . . . ?
O9 In2 N3 C59 152.7(11) . . . . ?
C28 In2 N3 C59 -117.9(12) . . . . ?
C41 In2 N3 C59 101(6) . . . . ?
O12 In2 N4 C66 88.2(13) 2_666 . . . ?
O10 In2 N4 C66 -8.8(13) . . . . ?
O8 In2 N4 C66 -124.3(12) . . . . ?
N3 In2 N4 C66 177.0(14) . . . . ?
O7 In2 N4 C66 -96.8(13) . . . . ?
O9 In2 N4 C66 14.2(15) . . . . ?
C28 In2 N4 C66 -106.0(13) . . . . ?
C41 In2 N4 C66 1.8(14) . . . . ?
O12 In2 N4 C63 -87.1(10) 2_666 . . . ?
O10 In2 N4 C63 175.9(11) . . . . ?
O8 In2 N4 C63 60.4(12) . . . . ?
N3 In2 N4 C63 1.7(10) . . . . ?
O7 In2 N4 C63 87.9(10) . . . . ?
O9 In2 N4 C63 -161.1(9) . . . . ?
C28 In2 N4 C63 78.7(11) . . . . ?
C41 In2 N4 C63 -173.5(10) . . . . ?
In1 O2 C1 O1 -3.6(15) . . . . ?
In1 O2 C1 C2 179.1(11) . . . . ?
In1 O1 C1 O2 3.2(14) . . . . ?
In1 O1 C1 C2 -179.4(12) . . . . ?
O5 In1 C1 O2 173.2(9) . . . . ?
O4 In1 C1 O2 -53.2(10) 2 . . . ?
O3 In1 C1 O2 -101.9(9) 2 . . . ?
N2 In1 C1 O2 31.7(10) . . . . ?
N1 In1 C1 O2 96.7(9) . . . . ?
O6 In1 C1 O2 148.0(12) . . . . ?
O1 In1 C1 O2 -176.7(14) . . . . ?
C14 In1 C1 O2 -77.3(9) 2 . . . ?
C15 In1 C1 O2 162.9(8) . . . . ?
O2 In1 C1 O1 176.7(14) . . . . ?
O5 In1 C1 O1 -10.1(9) . . . . ?
O4 In1 C1 O1 123.5(8) 2 . . . ?
O3 In1 C1 O1 74.8(8) 2 . . . ?
N2 In1 C1 O1 -151.7(8) . . . . ?
N1 In1 C1 O1 -86.6(9) . . . . ?
O6 In1 C1 O1 -35.3(17) . . . . ?
C14 In1 C1 O1 99.4(9) 2 . . . ?
C15 In1 C1 O1 -20.4(11) . . . . ?
O2 In1 C1 C2 -10(12) . . . . ?
O5 In1 C1 C2 163(12) . . . . ?
O4 In1 C1 C2 -63(12) 2 . . . ?
O3 In1 C1 C2 -112(12) 2 . . . ?
N2 In1 C1 C2 22(12) . . . . ?
N1 In1 C1 C2 87(12) . . . . ?
O6 In1 C1 C2 138(12) . . . . ?
O1 In1 C1 C2 173(13) . . . . ?
C14 In1 C1 C2 -87(12) 2 . . . ?
C15 In1 C1 C2 153(12) . . . . ?
O2 C1 C2 C7 -31(2) . . . . ?
O1 C1 C2 C7 151.3(15) . . . . ?
In1 C1 C2 C7 -22(13) . . . . ?
O2 C1 C2 C3 149.8(14) . . . . ?
O1 C1 C2 C3 -28(2) . . . . ?
In1 C1 C2 C3 159(12) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C4 179.7(14) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C1 C2 C7 C6 -177.8(14) . . . . ?
C3 C2 C7 C8 174.3(15) . . . . ?
C1 C2 C7 C8 -5(2) . . . . ?
C5 C6 C7 C2 -1(3) . . . . ?
C5 C6 C7 C8 -174.7(17) . . . . ?
C2 C7 C8 C9 84(2) . . . . ?
C6 C7 C8 C9 -102.8(19) . . . . ?
C2 C7 C8 C13 -93.4(19) . . . . ?
C6 C7 C8 C13 79.7(18) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C7 C8 C9 C10 -176.9(14) . . . . ?
C13 C8 C9 C14 -177.6(13) . . . . ?
C7 C8 C9 C14 5(2) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C14 C9 C10 C11 176.6(14) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C7 C8 C13 C12 178.0(15) . . . . ?
C11 C12 C13 C8 0(3) . . . . ?
In1 O4 C14 O3 5.6(15) 2 . . . ?
In1 O4 C14 C9 -170.1(11) 2 . . . ?
In1 O3 C14 O4 -5.6(15) 2 . . . ?
In1 O3 C14 C9 170.3(11) 2 . . . ?
C8 C9 C14 O4 -2(2) . . . . ?
C10 C9 C14 O4 179.5(13) . . . . ?
C8 C9 C14 O3 -178.4(13) . . . . ?
C10 C9 C14 O3 4(2) . . . . ?
C8 C9 C14 In1 -102(8) . . . 2 ?
C10 C9 C14 In1 80(8) . . . 2 ?
In1 O6 C15 O5 9.9(16) . . . . ?
In1 O6 C15 C16 -169.7(14) . . . . ?
In1 O5 C15 O6 -10.8(17) . . . . ?
In1 O5 C15 C16 168.8(11) . . . . ?
O2 In1 C15 O6 -145.7(12) . . . . ?
O5 In1 C15 O6 169.7(17) . . . . ?
O4 In1 C15 O6 46.4(11) 2 . . . ?
O3 In1 C15 O6 104.3(10) 2 . . . ?
N2 In1 C15 O6 -35.5(11) . . . . ?
N1 In1 C15 O6 -104.2(11) . . . . ?
O1 In1 C15 O6 -178.7(10) . . . . ?
C14 In1 C15 O6 75.7(11) 2 . . . ?
C1 In1 C15 O6 -168.7(9) . . . . ?
O2 In1 C15 O5 44.6(16) . . . . ?
O4 In1 C15 O5 -123.3(9) 2 . . . ?
O3 In1 C15 O5 -65.4(10) 2 . . . ?
N2 In1 C15 O5 154.8(9) . . . . ?
N1 In1 C15 O5 86.1(10) . . . . ?
O6 In1 C15 O5 -169.7(17) . . . . ?
O1 In1 C15 O5 11.7(10) . . . . ?
C14 In1 C15 O5 -94.0(10) 2 . . . ?
C1 In1 C15 O5 21.6(12) . . . . ?
O2 In1 C15 C16 -9(6) . . . . ?
O5 In1 C15 C16 -54(5) . . . . ?
O4 In1 C15 C16 -177(5) 2 . . . ?
O3 In1 C15 C16 -119(5) 2 . . . ?
N2 In1 C15 C16 101(5) . . . . ?
N1 In1 C15 C16 32(5) . . . . ?
O6 In1 C15 C16 136(5) . . . . ?
O1 In1 C15 C16 -42(5) . . . . ?
C14 In1 C15 C16 -148(5) 2 . . . ?
C1 In1 C15 C16 -32(5) . . . . ?
O6 C15 C16 C17 -108.6(18) . . . . ?
O5 C15 C16 C17 71.7(19) . . . . ?
In1 C15 C16 C17 120(5) . . . . ?
O6 C15 C16 C21 77(2) . . . . ?
O5 C15 C16 C21 -102.7(16) . . . . ?
In1 C15 C16 C21 -54(5) . . . . ?
C21 C16 C17 C18 -3(2) . . . . ?
C15 C16 C17 C18 -177.6(13) . . . . ?
C16 C17 C18 C19 8(2) . . . . ?
C17 C18 C19 C20 -8(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C17 C16 C21 C20 -2(2) . . . . ?
C15 C16 C21 C20 172.3(12) . . . . ?
C17 C16 C21 C22 171.2(13) . . . . ?
C15 C16 C21 C22 -15(2) . . . . ?
C19 C20 C21 C16 2(2) . . . . ?
C19 C20 C21 C22 -171.2(14) . . . . ?
C16 C21 C22 C27 127.3(16) . . . . ?
C20 C21 C22 C27 -59.7(19) . . . . ?
C16 C21 C22 C23 -58.8(18) . . . . ?
C20 C21 C22 C23 114.1(15) . . . . ?
C27 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C24 -174.1(13) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C21 C22 C27 C26 173.3(12) . . . . ?
C23 C22 C27 C28 176.5(12) . . . . ?
C21 C22 C27 C28 -10(2) . . . . ?
C25 C26 C27 C22 -1(2) . . . . ?
C25 C26 C27 C28 -177.9(13) . . . . ?
In2 O7 C28 O8 5.4(14) . . . . ?
In2 O7 C28 C27 -178.0(12) . . . . ?
In2 O8 C28 O7 -5.8(14) . . . . ?
In2 O8 C28 C27 177.6(11) . . . . ?
C22 C27 C28 O7 -27(2) . . . . ?
C26 C27 C28 O7 149.9(13) . . . . ?
C22 C27 C28 O8 149.3(14) . . . . ?
C26 C27 C28 O8 -33.5(18) . . . . ?
C22 C27 C28 In2 174(11) . . . . ?
C26 C27 C28 In2 -9(13) . . . . ?
O12 In2 C28 O7 158.9(9) 2_666 . . . ?
O10 In2 C28 O7 -66.4(8) . . . . ?
O8 In2 C28 O7 174.5(14) . . . . ?
N3 In2 C28 O7 88.3(8) . . . . ?
N4 In2 C28 O7 19.8(9) . . . . ?
O9 In2 C28 O7 -121.7(8) . . . . ?
C41 In2 C28 O7 -94.6(9) . . . . ?
O12 In2 C28 O8 -15.6(16) 2_666 . . . ?
O10 In2 C28 O8 119.1(8) . . . . ?
N3 In2 C28 O8 -86.2(9) . . . . ?
N4 In2 C28 O8 -154.6(8) . . . . ?
O7 In2 C28 O8 -174.5(14) . . . . ?
O9 In2 C28 O8 63.8(9) . . . . ?
C41 In2 C28 O8 90.9(9) . . . . ?
O12 In2 C28 C27 -42(12) 2_666 . . . ?
O10 In2 C28 C27 93(12) . . . . ?
O8 In2 C28 C27 -26(11) . . . . ?
N3 In2 C28 C27 -112(12) . . . . ?
N4 In2 C28 C27 179(100) . . . . ?
O7 In2 C28 C27 159(12) . . . . ?
O9 In2 C28 C27 38(12) . . . . ?
C41 In2 C28 C27 65(12) . . . . ?
C33 N1 C29 C30 2(2) . . . . ?
In1 N1 C29 C30 -171.0(11) . . . . ?
N1 C29 C30 C31 -3(3) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C30 C31 C32 C34 179.6(16) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C29 N1 C33 C32 -1(2) . . . . ?
In1 N1 C33 C32 173.0(11) . . . . ?
C29 N1 C33 C37 178.4(12) . . . . ?
In1 N1 C33 C37 -7.7(16) . . . . ?
C31 C32 C33 N1 0(2) . . . . ?
C34 C32 C33 N1 179.7(14) . . . . ?
C31 C32 C33 C37 -179.1(13) . . . . ?
C34 C32 C33 C37 0(2) . . . . ?
C31 C32 C34 C35 176.3(17) . . . . ?
C33 C32 C34 C35 -3(3) . . . . ?
C32 C34 C35 C36 5(3) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C34 C35 C36 C38 176.6(16) . . . . ?
C40 N2 C37 C36 2(2) . . . . ?
In1 N2 C37 C36 -175.6(11) . . . . ?
C40 N2 C37 C33 -179.9(13) . . . . ?
In1 N2 C37 C33 2.3(16) . . . . ?
C38 C36 C37 N2 -1(2) . . . . ?
C35 C36 C37 N2 178.5(14) . . . . ?
C38 C36 C37 C33 -179.4(14) . . . . ?
C35 C36 C37 C33 1(2) . . . . ?
N1 C33 C37 N2 4(2) . . . . ?
C32 C33 C37 N2 -177.1(13) . . . . ?
N1 C33 C37 C36 -178.5(13) . . . . ?
C32 C33 C37 C36 1(2) . . . . ?
C37 C36 C38 C39 0(3) . . . . ?
C35 C36 C38 C39 -179.9(16) . . . . ?
C36 C38 C39 C40 1(3) . . . . ?
C37 N2 C40 C39 -1(2) . . . . ?
In1 N2 C40 C39 176.3(12) . . . . ?
C38 C39 C40 N2 0(3) . . . . ?
In2 O9 C41 O10 -2.8(15) . . . . ?
In2 O9 C41 C42 178.3(15) . . . . ?
In2 O10 C41 O9 3.1(17) . . . . ?
In2 O10 C41 C42 -177.9(12) . . . . ?
O12 In2 C41 O9 76.8(10) 2_666 . . . ?
O10 In2 C41 O9 -177.0(16) . . . . ?
O8 In2 C41 O9 -52.7(10) . . . . ?
N3 In2 C41 O9 59(6) . . . . ?
N4 In2 C41 O9 160.2(9) . . . . ?
O7 In2 C41 O9 -110.8(10) . . . . ?
C28 In2 C41 O9 -82.2(10) . . . . ?
O12 In2 C41 O10 -106.2(9) 2_666 . . . ?
O8 In2 C41 O10 124.3(9) . . . . ?
N3 In2 C41 O10 -124(6) . . . . ?
N4 In2 C41 O10 -22.8(10) . . . . ?
O7 In2 C41 O10 66.2(9) . . . . ?
O9 In2 C41 O10 177.0(16) . . . . ?
C28 In2 C41 O10 94.8(9) . . . . ?
O12 In2 C41 C42 -95(7) 2_666 . . . ?
O10 In2 C41 C42 11(7) . . . . ?
O8 In2 C41 C42 136(7) . . . . ?
N3 In2 C41 C42 -113(9) . . . . ?
N4 In2 C41 C42 -11(7) . . . . ?
O7 In2 C41 C42 78(7) . . . . ?
O9 In2 C41 C42 -172(8) . . . . ?
C28 In2 C41 C42 106(7) . . . . ?
O9 C41 C42 C47 -179.7(15) . . . . ?
O10 C41 C42 C47 1(2) . . . . ?
In2 C41 C42 C47 -9(8) . . . . ?
O9 C41 C42 C43 1(2) . . . . ?
O10 C41 C42 C43 -178.1(14) . . . . ?
In2 C41 C42 C43 172(6) . . . . ?
C47 C42 C43 C44 2(2) . . . . ?
C41 C42 C43 C44 -178.9(14) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C47 3(3) . . . . ?
C43 C42 C47 C46 0(2) . . . . ?
C41 C42 C47 C46 -179.0(14) . . . . ?
C43 C42 C47 C48 -179.4(15) . . . . ?
C41 C42 C47 C48 1(3) . . . . ?
C45 C46 C47 C42 -3(2) . . . . ?
C45 C46 C47 C48 177.2(17) . . . . ?
C42 C47 C48 C53 92(2) . . . . ?
C46 C47 C48 C53 -88.1(19) . . . . ?
C42 C47 C48 C49 -96.2(19) . . . . ?
C46 C47 C48 C49 84.0(18) . . . . ?
C53 C48 C49 C50 -2(2) . . . . ?
C47 C48 C49 C50 -174.4(15) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C50 C51 C52 C53 -3(3) . . . . ?
C49 C48 C53 C52 -1(2) . . . . ?
C47 C48 C53 C52 170.6(14) . . . . ?
C49 C48 C53 C54 179.2(13) . . . . ?
C47 C48 C53 C54 -9(2) . . . . ?
C51 C52 C53 C48 4(2) . . . . ?
C51 C52 C53 C54 -176.6(14) . . . . ?
In2 O12 C54 O11 4.8(17) 2_666 . . . ?
In2 O12 C54 C53 -173.9(10) 2_666 . . . ?
C48 C53 C54 O11 147.1(14) . . . . ?
C52 C53 C54 O11 -32(2) . . . . ?
C48 C53 C54 O12 -34(2) . . . . ?
C52 C53 C54 O12 146.5(14) . . . . ?
C59 N3 C55 C56 3(2) . . . . ?
In2 N3 C55 C56 177.8(13) . . . . ?
N3 C55 C56 C57 -3(3) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C56 C57 C58 C60 -178(2) . . . . ?
C55 N3 C59 C58 -2(3) . . . . ?
In2 N3 C59 C58 -177.3(14) . . . . ?
C55 N3 C59 C63 177.4(15) . . . . ?
In2 N3 C59 C63 2.2(19) . . . . ?
C57 C58 C59 N3 1(3) . . . . ?
C60 C58 C59 N3 178.4(18) . . . . ?
C57 C58 C59 C63 -178.8(16) . . . . ?
C60 C58 C59 C63 -1(3) . . . . ?
C57 C58 C60 C61 176(2) . . . . ?
C59 C58 C60 C61 -2(3) . . . . ?
C58 C60 C61 C62 4(4) . . . . ?
C60 C61 C62 C64 178(2) . . . . ?
C60 C61 C62 C63 -4(3) . . . . ?
C66 N4 C63 C62 0(2) . . . . ?
In2 N4 C63 C62 175.9(11) . . . . ?
C66 N4 C63 C59 -176.9(15) . . . . ?
In2 N4 C63 C59 -1.2(18) . . . . ?
C64 C62 C63 N4 2(2) . . . . ?
C61 C62 C63 N4 -176.6(15) . . . . ?
C64 C62 C63 C59 178.9(15) . . . . ?
C61 C62 C63 C59 0(2) . . . . ?
N3 C59 C63 N4 -1(2) . . . . ?
C58 C59 C63 N4 178.9(15) . . . . ?
N3 C59 C63 C62 -177.8(15) . . . . ?
C58 C59 C63 C62 2(2) . . . . ?
C61 C62 C64 C65 175.4(19) . . . . ?
C63 C62 C64 C65 -3(3) . . . . ?
C62 C64 C65 C66 2(3) . . . . ?
C63 N4 C66 C65 -1(3) . . . . ?
In2 N4 C66 C65 -176.6(14) . . . . ?
C64 C65 C66 N4 0(3) . . . . ?
