#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:26:25 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/59/7055999.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_7055999
loop_
_publ_author_name
'Beament, James'
'Mahon, Mary F.'
'Buchard, Antoine'
'Jones, Matthew D.'
_publ_section_title
;
 Salan group 13 complexes -- structural study and lactide polymerisation
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2198
_journal_paper_doi               10.1039/C6NJ03844A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C93 H157 In2 N4 O6'
_chemical_formula_weight         1656.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9334(3)
_cell_length_b                   16.6462(2)
_cell_length_c                   32.2729(3)
_cell_measurement_reflns_used    34163
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2450
_cell_measurement_theta_min      3.6520
_cell_volume                     9511.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            68760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²+11.1567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7431
_reflns_number_total             8390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj03844a2.cif
_cod_data_source_block           In_1_OH_OEt
_cod_depositor_comments
'Adding full bibliography for 7055992--7055999.cif.'
_cod_database_code               7055999
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.20777(2) 0.83233(2) 0.44755(2) 0.02751(9) Uani 1 1 d . . . . .
O1 O 0.09178(11) 0.84613(12) 0.44949(6) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.17623(13) 0.94006(15) 0.40083(7) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.03757(16) 0.84467(17) 0.41556(9) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.18805(12) 0.73239(14) 0.40762(7) 0.0403(5) Uani 1 1 d . . . . .
N2 N 0.31675(13) 0.85269(17) 0.41864(7) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.04990(16) 0.87257(19) 0.37612(9) 0.0343(6) Uani 1 1 d . . . . .
O3 O 0.2500 0.75817(17) 0.5000 0.0370(7) Uani 1 2 d S T P . .
C3 C -0.00773(18) 0.8690(2) 0.34133(9) 0.0394(7) Uani 1 1 d . . . . .
H3 H 0.0016 0.8899 0.3152 0.047 Uiso 1 1 calc R U . . .
O4 O 0.2500 0.91072(17) 0.5000 0.0284(6) Uani 1 2 d DS T P . .
C4 C -0.07762(19) 0.8361(2) 0.34364(10) 0.0414(8) Uani 1 1 d . . . . .
C5 C -0.08975(17) 0.8106(2) 0.38298(10) 0.0393(7) Uani 1 1 d . . . . .
H5 H -0.1378 0.7888 0.3854 0.047 Uiso 1 1 calc R U . . .
C6 C -0.03579(17) 0.81500(19) 0.41911(10) 0.0353(6) Uani 1 1 d . . . . .
C7 C -0.1381(2) 0.8238(3) 0.30457(12) 0.0541(10) Uani 1 1 d . . . . .
C8 C -0.1144(3) 0.8545(5) 0.26528(13) 0.101(2) Uani 1 1 d . . . . .
H8A H -0.1088 0.9130 0.2670 0.151 Uiso 1 1 calc R U . . .
H8B H -0.1527 0.8405 0.2412 0.151 Uiso 1 1 calc R U . . .
H8C H -0.0660 0.8302 0.2618 0.151 Uiso 1 1 calc R U . . .
C9 C -0.2123(2) 0.8627(3) 0.31068(13) 0.0665(12) Uani 1 1 d . . . . .
H9A H -0.2045 0.9204 0.3155 0.100 Uiso 1 1 calc R U . . .
H9B H -0.2302 0.8384 0.3349 0.100 Uiso 1 1 calc R U . . .
H9C H -0.2500 0.8543 0.2855 0.100 Uiso 1 1 calc R U . . .
C10 C -0.1527(3) 0.7329(3) 0.29894(17) 0.0927(18) Uani 1 1 d . . . . .
H10A H -0.1916 0.7237 0.2744 0.139 Uiso 1 1 calc R U . . .
H10B H -0.1698 0.7112 0.3240 0.139 Uiso 1 1 calc R U . . .
H10C H -0.1059 0.7059 0.2948 0.139 Uiso 1 1 calc R U . . .
C11 C -0.1350(2) 0.7523(3) 0.45849(12) 0.0555(9) Uani 1 1 d . . . . .
H11A H -0.1727 0.7923 0.4468 0.083 Uiso 1 1 calc R U . . .
H11B H -0.1442 0.7362 0.4864 0.083 Uiso 1 1 calc R U . . .
H11C H -0.1388 0.7052 0.4400 0.083 Uiso 1 1 calc R U . . .
C12 C -0.05532(17) 0.7889(2) 0.46188(10) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.0001(2) 0.7240(2) 0.48191(12) 0.0495(8) Uani 1 1 d . . . . .
H13A H -0.0141 0.7069 0.5087 0.074 Uiso 1 1 calc R U . . .
H13B H 0.0514 0.7460 0.4869 0.074 Uiso 1 1 calc R U . . .
H13C H -0.0018 0.6778 0.4630 0.074 Uiso 1 1 calc R U . . .
C14 C -0.05322(18) 0.8633(2) 0.49013(9) 0.0411(7) Uani 1 1 d . . . . .
H14A H -0.0952 0.8990 0.4793 0.062 Uiso 1 1 calc R U . . .
H14B H -0.0053 0.8917 0.4904 0.062 Uiso 1 1 calc R U . . .
H14C H -0.0578 0.8465 0.5187 0.062 Uiso 1 1 calc R U . . .
C15 C 0.12537(16) 0.9006(2) 0.36610(8) 0.0359(6) Uani 1 1 d . . . . .
H15A H 0.1520 0.8535 0.3567 0.043 Uiso 1 1 calc R U . . .
H15B H 0.1159 0.9386 0.3422 0.043 Uiso 1 1 calc R U . . .
C16 C 0.13859(17) 1.01033(19) 0.41731(9) 0.0371(6) Uani 1 1 d . . . . .
H16A H 0.1147 0.9943 0.4417 0.045 Uiso 1 1 calc R U . . .
H16B H 0.0992 1.0325 0.3953 0.045 Uiso 1 1 calc R U . . .
H16 H 0.2500 0.9587(6) 0.5000 0.14(4) Uiso 1 2 d DS . P . .
C17 C 0.1995(2) 1.0716(2) 0.43022(16) 0.0614(10) Uani 1 1 d . . . . .
H17A H 0.2069 1.0798 0.4610 0.074 Uiso 1 1 calc R U . . .
H17B H 0.1853 1.1237 0.4163 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2707(2) 1.0402(2) 0.41711(11) 0.0482(8) Uani 1 1 d . . . . .
H18A H 0.3058 1.0198 0.4417 0.058 Uiso 1 1 calc R U . . .
H18B H 0.2964 1.0828 0.4034 0.058 Uiso 1 1 calc R U . . .
C19 C 0.24494(17) 0.97220(19) 0.38634(9) 0.0363(6) Uani 1 1 d . . . . .
H19 H 0.2288 0.9970 0.3581 0.044 Uiso 1 1 calc R U . . .
C20 C 0.30128(17) 0.9054(2) 0.38113(9) 0.0371(7) Uani 1 1 d . . . . .
H20 H 0.2798 0.8717 0.3564 0.045 Uiso 1 1 calc R U . . .
C21 C 0.37884(18) 0.9377(2) 0.37398(10) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.4000 0.9039 0.3534 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3744 0.9936 0.3635 0.057 Uiso 1 1 calc R U . . .
C22 C 0.42920(18) 0.9339(2) 0.41722(10) 0.0424(7) Uani 1 1 d . . . . .
H22A H 0.4428 0.9886 0.4277 0.051 Uiso 1 1 calc R U . . .
H22B H 0.4762 0.9037 0.4154 0.051 Uiso 1 1 calc R U . . .
C23 C 0.38235(17) 0.8904(2) 0.44656(9) 0.0404(7) Uani 1 1 d . . . . .
H23A H 0.4132 0.8488 0.4632 0.048 Uiso 1 1 calc R U . . .
H23B H 0.3643 0.9291 0.4661 0.048 Uiso 1 1 calc R U . . .
C24 C 0.34442(17) 0.7709(2) 0.40730(9) 0.0395(7) Uani 1 1 d . . . . .
H24A H 0.3949 0.7778 0.3991 0.047 Uiso 1 1 calc R U . . .
H24B H 0.3510 0.7372 0.4329 0.047 Uiso 1 1 calc R U . . .
C25 C 0.29587(17) 0.7255(2) 0.37291(9) 0.0392(7) Uani 1 1 d . . . . .
C26 C 0.3292(2) 0.6984(3) 0.33930(11) 0.0534(9) Uani 1 1 d . . . . .
H26 H 0.3783 0.7171 0.3366 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2932(2) 0.6454(3) 0.30997(12) 0.0630(11) Uani 1 1 d . . . . .
C28 C 0.2227(2) 0.6176(3) 0.31683(12) 0.0598(10) Uani 1 1 d . . . . .
H28 H 0.1980 0.5792 0.2977 0.072 Uiso 1 1 calc R U . . .
C29 C 0.18588(19) 0.6419(2) 0.34959(11) 0.0463(8) Uani 1 1 d . . . . .
C30 C 0.22210(18) 0.7018(2) 0.37746(9) 0.0386(7) Uani 1 1 d . . . . .
C31 C 0.3302(3) 0.6166(4) 0.27278(14) 0.096(2) Uani 1 1 d D . . . .
C32 C 0.4100(5) 0.5878(9) 0.2880(4) 0.088(4) Uani 0.5 1 d D U P A 1
H32A H 0.4360 0.5794 0.2638 0.133 Uiso 0.5 1 calc R U P A 1
H32B H 0.4084 0.5371 0.3033 0.133 Uiso 0.5 1 calc R U P A 1
H32C H 0.4372 0.6282 0.3066 0.133 Uiso 0.5 1 calc R U P A 1
C33 C 0.3525(7) 0.6950(6) 0.2470(3) 0.083(3) Uani 0.5 1 d D U P A 1
H33A H 0.3774 0.7350 0.2668 0.124 Uiso 0.5 1 calc R U P A 1
H33B H 0.3066 0.7183 0.2309 0.124 Uiso 0.5 1 calc R U P A 1
H33C H 0.3869 0.6788 0.2277 0.124 Uiso 0.5 1 calc R U P A 1
C34 C 0.2804(8) 0.5708(8) 0.2395(4) 0.085(4) Uani 0.5 1 d D U P A 1
H34A H 0.3023 0.5717 0.2135 0.128 Uiso 0.5 1 calc R U P A 1
H34B H 0.2302 0.5955 0.2344 0.128 Uiso 0.5 1 calc R U P A 1
H34C H 0.2761 0.5151 0.2486 0.128 Uiso 0.5 1 calc R U P A 1
C35 C 0.1112(2) 0.6040(2) 0.35604(13) 0.0570(10) Uani 1 1 d . . . . .
C36 C 0.1171(3) 0.5731(3) 0.40090(16) 0.0783(14) Uani 1 1 d . . . . .
H36A H 0.1609 0.5374 0.4072 0.118 Uiso 1 1 calc R U . . .
H36B H 0.0711 0.5434 0.4039 0.118 Uiso 1 1 calc R U . . .
H36C H 0.1230 0.6186 0.4204 0.118 Uiso 1 1 calc R U . . .
C37 C 0.0473(2) 0.6653(3) 0.34741(19) 0.0755(15) Uani 1 1 d . . . . .
H37A H 0.0599 0.7125 0.3653 0.113 Uiso 1 1 calc R U . . .
H37B H 0.0004 0.6413 0.3535 0.113 Uiso 1 1 calc R U . . .
H37C H 0.0406 0.6815 0.3179 0.113 Uiso 1 1 calc R U . . .
C38 C 0.0896(3) 0.5320(3) 0.32658(17) 0.0828(16) Uani 1 1 d . . . . .
H38A H 0.0805 0.5507 0.2974 0.124 Uiso 1 1 calc R U . . .
H38B H 0.0437 0.5068 0.3334 0.124 Uiso 1 1 calc R U . . .
H38C H 0.1309 0.4929 0.3302 0.124 Uiso 1 1 calc R U . . .
C39 C 0.2267(4) 0.6749(4) 0.5029(3) 0.0499(19) Uani 0.5 1 d . . P B -1
H39A H 0.1757 0.6669 0.4865 0.060 Uiso 0.5 1 calc R U P B -1
H39B H 0.2250 0.6606 0.5325 0.060 Uiso 0.5 1 calc R U P B -1
C40 C 0.2842(5) 0.6216(5) 0.4854(3) 0.060(2) Uani 0.5 1 d . . P B -1
H40A H 0.3352 0.6340 0.4999 0.090 Uiso 0.5 1 calc R U P B -1
H40B H 0.2814 0.6317 0.4553 0.090 Uiso 0.5 1 calc R U P B -1
H40C H 0.2728 0.5650 0.4899 0.090 Uiso 0.5 1 calc R U P B -1
C41 C 0.0138(5) 0.0955(7) 0.2877(3) 0.152(4) Uani 1 1 d . . . . .
H41A H 0.0024 0.0561 0.3084 0.228 Uiso 1 1 calc R U . . .
H41B H 0.0315 0.0676 0.2644 0.228 Uiso 1 1 calc R U . . .
H41C H -0.0320 0.1261 0.2771 0.228 Uiso 1 1 calc R U . . .
C42 C 0.0725(6) 0.1503(7) 0.3075(3) 0.156(4) Uani 1 1 d . . . . .
H42A H 0.1177 0.1183 0.3188 0.187 Uiso 1 1 calc R U . . .
H42B H 0.0865 0.1865 0.2857 0.187 Uiso 1 1 calc R U . . .
C43 C 0.0523(4) 0.1981(6) 0.3407(3) 0.127(3) Uani 1 1 d . . . . .
H43A H 0.0381 0.1617 0.3624 0.152 Uiso 1 1 calc R U . . .
H43B H 0.0069 0.2298 0.3293 0.152 Uiso 1 1 calc R U . . .
C44 C 0.1127(5) 0.2561(6) 0.3620(3) 0.152(4) Uani 1 1 d . . . . .
H44A H 0.1597 0.2251 0.3705 0.183 Uiso 1 1 calc R U . . .
H44B H 0.1230 0.2957 0.3407 0.183 Uiso 1 1 calc R U . . .
C45 C 0.0962(6) 0.3013(7) 0.3993(4) 0.168(5) Uani 1 1 d . . . . .
H45A H 0.0772 0.2634 0.4188 0.202 Uiso 1 1 calc R U . . .
H45B H 0.0559 0.3411 0.3901 0.202 Uiso 1 1 calc R U . . .
C46 C 0.1649(7) 0.3444(6) 0.4222(4) 0.185(5) Uani 1 1 d . . . . .
H46A H 0.1935 0.3079 0.4427 0.277 Uiso 1 1 calc R U . . .
H46B H 0.1488 0.3914 0.4368 0.277 Uiso 1 1 calc R U . . .
H46C H 0.1970 0.3618 0.4020 0.277 Uiso 1 1 calc R U . . .
C53 C 0.4437(8) 0.5255(10) 0.4485(4) 0.133(5) Uiso 0.5 1 d D . P . .
H53A H 0.4484 0.5848 0.4485 0.160 Uiso 0.5 1 calc R U P . .
H53B H 0.4810 0.5039 0.4319 0.160 Uiso 0.5 1 calc R U P . .
C50 C 0.3643(9) 0.5032(13) 0.4261(6) 0.190(9) Uiso 0.5 1 d D . P . .
H50A H 0.3684 0.4710 0.4012 0.284 Uiso 0.5 1 calc R U P . .
H50B H 0.3357 0.5524 0.4177 0.284 Uiso 0.5 1 calc R U P . .
H50C H 0.3381 0.4722 0.4452 0.284 Uiso 0.5 1 calc R U P . .
C32A C 0.4100(6) 0.6383(10) 0.2748(4) 0.105(5) Uani 0.5 1 d D U P A 2
H32D H 0.4295 0.6143 0.2510 0.157 Uiso 0.5 1 calc R U P A 2
H32E H 0.4389 0.6183 0.3011 0.157 Uiso 0.5 1 calc R U P A 2
H32F H 0.4147 0.6969 0.2736 0.157 Uiso 0.5 1 calc R U P A 2
C33A C 0.2699(8) 0.6153(10) 0.2340(4) 0.103(5) Uani 0.5 1 d D U P A 2
H33D H 0.2527 0.6703 0.2271 0.155 Uiso 0.5 1 calc R U P A 2
H33E H 0.2272 0.5826 0.2395 0.155 Uiso 0.5 1 calc R U P A 2
H33F H 0.2911 0.5924 0.2104 0.155 Uiso 0.5 1 calc R U P A 2
C34A C 0.3398(8) 0.5205(6) 0.2804(4) 0.121(5) Uani 0.5 1 d D U P A 2
H34D H 0.3622 0.4965 0.2575 0.182 Uiso 0.5 1 calc R U P A 2
H34E H 0.2902 0.4963 0.2811 0.182 Uiso 0.5 1 calc R U P A 2
H34F H 0.3728 0.5106 0.3071 0.182 Uiso 0.5 1 calc R U P A 2
C52 C 0.4655(8) 0.4959(11) 0.4940(4) 0.131(5) Uiso 0.5 1 d D . P . .
H52A H 0.4373 0.5269 0.5126 0.157 Uiso 0.5 1 calc R U P . .
H52B H 0.4517 0.4386 0.4957 0.157 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 In1 O1 91.96(8) . .
O2 In1 O3 91.85(9) . .
O1 In1 O3 105.50(5) . .
O2 In1 O4 163.04(9) . .
O1 In1 O4 97.74(6) . .
O3 In1 O4 72.19(9) . .
O2 In1 N2 86.51(9) . .
O1 In1 N2 153.65(8) . .
O3 In1 N2 100.85(6) . .
O4 In1 N2 90.81(6) . .
O2 In1 N1 102.17(9) . .
O1 In1 N1 78.35(8) . .
O3 In1 N1 165.41(9) . .
O4 In1 N1 93.43(8) . .
N2 In1 N1 76.29(9) . .
C1 O1 In1 124.35(17) . .
C15 N1 C19 111.3(2) . .
C15 N1 C16 111.0(2) . .
C19 N1 C16 106.0(2) . .
C15 N1 In1 101.69(18) . .
C19 N1 In1 110.46(18) . .
C16 N1 In1 116.47(17) . .
O1 C1 C2 122.3(3) . .
O1 C1 C6 119.8(3) . .
C2 C1 C6 117.9(3) . .
C30 O2 In1 134.5(2) . .
C20 N2 C23 105.6(2) . .
C20 N2 C24 111.1(2) . .
C23 N2 C24 105.4(2) . .
C20 N2 In1 110.74(17) . .
C23 N2 In1 116.71(17) . .
C24 N2 In1 107.18(18) . .
C3 C2 C1 120.6(3) . .
C3 C2 C15 114.4(3) . .
C1 C2 C15 124.8(3) . .
C39 O3 In1 124.7(3) . 2_556
C39 O3 In1 122.2(4) . .
In1 O3 In1 109.32(12) 2_556 .
C4 C3 C2 122.3(3) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
In1 O4 In1 106.29(12) . 2_556
In1 O4 H16 126.85(6) . .
In1 O4 H16 126.85(6) 2_556 .
C3 C4 C5 116.5(3) . .
C3 C4 C7 122.4(3) . .
C5 C4 C7 121.0(3) . .
C4 C5 C6 124.1(3) . .
C4 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C5 C6 C1 118.5(3) . .
C5 C6 C12 120.6(3) . .
C1 C6 C12 120.9(3) . .
C8 C7 C9 109.8(4) . .
C8 C7 C4 113.0(3) . .
C9 C7 C4 110.7(3) . .
C8 C7 C10 107.6(4) . .
C9 C7 C10 107.4(4) . .
C4 C7 C10 108.2(3) . .
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 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 C12 C13 111.3(3) . .
C14 C12 C6 108.6(3) . .
C13 C12 C6 110.5(3) . .
C14 C12 C11 107.2(3) . .
C13 C12 C11 106.4(3) . .
C6 C12 C11 112.9(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C2 116.0(2) . .
N1 C15 H15A 108.3 . .
C2 C15 H15A 108.3 . .
N1 C15 H15B 108.3 . .
C2 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
N1 C16 C17 106.3(3) . .
N1 C16 H16A 110.5 . .
C17 C16 H16A 110.5 . .
N1 C16 H16B 110.5 . .
C17 C16 H16B 110.5 . .
H16A C16 H16B 108.7 . .
C16 C17 C18 107.3(3) . .
C16 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
C16 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.5 . .
C17 C18 C19 105.0(3) . .
C17 C18 H18A 110.7 . .
C19 C18 H18A 110.7 . .
C17 C18 H18B 110.7 . .
C19 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
N1 C19 C18 104.0(2) . .
N1 C19 C20 111.6(2) . .
C18 C19 C20 118.3(3) . .
N1 C19 H19 107.5 . .
C18 C19 H19 107.5 . .
C20 C19 H19 107.5 . .
N2 C20 C19 112.4(2) . .
N2 C20 C21 105.8(2) . .
C19 C20 C21 113.0(3) . .
N2 C20 H20 108.5 . .
C19 C20 H20 108.5 . .
C21 C20 H20 108.5 . .
C22 C21 C20 105.3(2) . .
C22 C21 H21A 110.7 . .
C20 C21 H21A 110.7 . .
C22 C21 H21B 110.7 . .
C20 C21 H21B 110.7 . .
H21A C21 H21B 108.8 . .
C21 C22 C23 106.1(2) . .
C21 C22 H22A 110.5 . .
C23 C22 H22A 110.5 . .
C21 C22 H22B 110.5 . .
C23 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
N2 C23 C22 106.2(2) . .
N2 C23 H23A 110.5 . .
C22 C23 H23A 110.5 . .
N2 C23 H23B 110.5 . .
C22 C23 H23B 110.5 . .
H23A C23 H23B 108.7 . .
C25 C24 N2 117.2(2) . .
C25 C24 H24A 108.0 . .
N2 C24 H24A 108.0 . .
C25 C24 H24B 108.0 . .
N2 C24 H24B 108.0 . .
H24A C24 H24B 107.2 . .
C26 C25 C30 121.1(3) . .
C26 C25 C24 117.9(3) . .
C30 C25 C24 120.5(3) . .
C27 C26 C25 122.0(4) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C28 116.1(3) . .
C26 C27 C31 121.5(4) . .
C28 C27 C31 122.3(4) . .
C27 C28 C29 125.1(3) . .
C27 C28 H28 117.4 . .
C29 C28 H28 117.4 . .
C28 C29 C30 117.2(3) . .
C28 C29 C35 121.2(3) . .
C30 C29 C35 121.6(3) . .
O2 C30 C25 121.1(3) . .
O2 C30 C29 120.8(3) . .
C25 C30 C29 118.1(3) . .
C34 C31 C32 119.8(8) . .
C32A C31 C33A 126.9(10) . .
C32A C31 C27 115.3(6) . .
C34 C31 C27 116.1(7) . .
C32 C31 C27 110.4(5) . .
C33A C31 C27 108.0(7) . .
C32A C31 C34A 99.0(9) . .
C33A C31 C34A 99.0(9) . .
C27 C31 C34A 103.8(5) . .
C34 C31 C33 102.0(8) . .
C32 C31 C33 97.0(8) . .
C27 C31 C33 108.7(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C29 109.9(3) . .
C36 C35 C37 109.6(4) . .
C29 C35 C37 110.4(4) . .
C36 C35 C38 107.2(4) . .
C29 C35 C38 112.2(3) . .
C37 C35 C38 107.4(3) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O3 C39 C40 108.1(5) . .
O3 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O3 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
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 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C41 115.2(8) . .
C43 C42 H42A 108.5 . .
C41 C42 H42A 108.5 . .
C43 C42 H42B 108.5 . .
C41 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
C42 C43 C44 116.4(8) . .
C42 C43 H43A 108.2 . .
C44 C43 H43A 108.2 . .
C42 C43 H43B 108.2 . .
C44 C43 H43B 108.2 . .
H43A C43 H43B 107.3 . .
C45 C44 C43 117.7(8) . .
C45 C44 H44A 107.9 . .
C43 C44 H44A 107.9 . .
C45 C44 H44B 107.9 . .
C43 C44 H44B 107.9 . .
H44A C44 H44B 107.2 . .
C44 C45 C46 112.6(9) . .
C44 C45 H45A 109.1 . .
C46 C45 H45A 109.1 . .
C44 C45 H45B 109.1 . .
C46 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C50 C53 C52 116.5(10) . .
C50 C53 H53A 108.2 . .
C52 C53 H53A 108.2 . .
C50 C53 H53B 108.2 . .
C52 C53 H53B 108.2 . .
H53A C53 H53B 107.3 . .
C53 C50 H50A 109.5 . .
C53 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C53 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C31 C32A H32D 109.5 . .
C31 C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31 C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31 C33A H33D 109.5 . .
C31 C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31 C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C31 C34A H34D 109.5 . .
C31 C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C31 C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C52 C52 C53 110.5(17) 5_666 .
C52 C52 H52A 109.5 5_666 .
C53 C52 H52A 109.5 . .
C52 C52 H52B 109.5 5_666 .
C53 C52 H52B 109.5 . .
H52A C52 H52B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.100(2) .
In1 O1 2.103(2) .
In1 O3 2.1341(16) .
In1 O4 2.1755(17) .
In1 N2 2.321(2) .
In1 N1 2.353(2) .
O1 C1 1.344(4) .
N1 C15 1.481(3) .
N1 C19 1.486(4) .
N1 C16 1.490(4) .
C1 C2 1.405(4) .
C1 C6 1.427(4) .
O2 C30 1.330(4) .
N2 C20 1.485(4) .
N2 C23 1.501(4) .
N2 C24 1.514(4) .
C2 C3 1.401(4) .
C2 C15 1.514(4) .
O3 C39 1.456(7) .
O3 In1 2.1340(16) 2_556
C3 C4 1.380(5) .
C3 H3 0.9500 .
O4 In1 2.1755(17) 2_556
O4 H16 0.798(10) .
C4 C5 1.389(5) .
C4 C7 1.540(4) .
C5 C6 1.393(4) .
C5 H5 0.9500 .
C6 C12 1.540(4) .
C7 C8 1.491(7) .
C7 C9 1.521(5) .
C7 C10 1.541(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.542(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.533(5) .
C12 C13 1.539(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.504(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.502(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.527(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.530(4) .
C19 H19 1.0000 .
C20 C21 1.542(4) .
C20 H20 1.0000 .
C21 C22 1.538(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.542(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.501(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.395(4) .
C25 C30 1.411(5) .
C26 C27 1.378(6) .
C26 H26 0.9500 .
C27 C28 1.396(6) .
C27 C31 1.538(5) .
C28 C29 1.393(5) .
C28 H28 0.9500 .
C29 C30 1.428(5) .
C29 C35 1.524(5) .
C31 C32A 1.467(9) .
C31 C34 1.491(8) .
C31 C32 1.515(8) .
C31 C33A 1.517(9) .
C31 C34A 1.623(9) .
C31 C33 1.633(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.524(7) .
C35 C37 1.527(6) .
C35 C38 1.540(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.534(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.460(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.425(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.529(12) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.488(13) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.514(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C53 C50 1.537(2) .
C53 C52 1.538(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C52 C52 1.24(3) 5_666
C52 H52A 0.9900 .
C52 H52B 0.9900 .
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
In1 O1 C1 C2 -32.1(4) . .
In1 O1 C1 C6 148.8(2) . .
O1 C1 C2 C3 179.1(3) . .
C6 C1 C2 C3 -1.8(4) . .
O1 C1 C2 C15 5.3(5) . .
C6 C1 C2 C15 -175.6(3) . .
C1 C2 C3 C4 -2.1(5) . .
C15 C2 C3 C4 172.4(3) . .
C2 C3 C4 C5 3.5(5) . .
C2 C3 C4 C7 -173.2(3) . .
C3 C4 C5 C6 -1.3(5) . .
C7 C4 C5 C6 175.5(3) . .
C4 C5 C6 C1 -2.4(5) . .
C4 C5 C6 C12 177.1(3) . .
O1 C1 C6 C5 -177.0(3) . .
C2 C1 C6 C5 3.9(4) . .
O1 C1 C6 C12 3.5(4) . .
C2 C1 C6 C12 -175.7(3) . .
C3 C4 C7 C8 -2.9(6) . .
C5 C4 C7 C8 -179.5(4) . .
C3 C4 C7 C9 -126.5(4) . .
C5 C4 C7 C9 56.9(5) . .
C3 C4 C7 C10 116.2(4) . .
C5 C4 C7 C10 -60.5(5) . .
C5 C6 C12 C14 -113.5(3) . .
C1 C6 C12 C14 66.0(4) . .
C5 C6 C12 C13 124.1(3) . .
C1 C6 C12 C13 -56.3(4) . .
C5 C6 C12 C11 5.2(4) . .
C1 C6 C12 C11 -175.3(3) . .
C19 N1 C15 C2 -174.3(3) . .
C16 N1 C15 C2 -56.5(3) . .
In1 N1 C15 C2 68.1(3) . .
C3 C2 C15 N1 153.2(3) . .
C1 C2 C15 N1 -32.6(4) . .
C15 N1 C16 C17 -145.9(3) . .
C19 N1 C16 C17 -24.9(3) . .
In1 N1 C16 C17 98.3(3) . .
N1 C16 C17 C18 5.7(4) . .
C16 C17 C18 C19 15.0(4) . .
C15 N1 C19 C18 154.9(3) . .
C16 N1 C19 C18 34.1(3) . .
In1 N1 C19 C18 -92.9(2) . .
C15 N1 C19 C20 -76.5(3) . .
C16 N1 C19 C20 162.6(2) . .
In1 N1 C19 C20 35.7(3) . .
C17 C18 C19 N1 -30.1(4) . .
C17 C18 C19 C20 -154.5(3) . .
C23 N2 C20 C19 -89.7(3) . .
C24 N2 C20 C19 156.5(2) . .
In1 N2 C20 C19 37.5(3) . .
C23 N2 C20 C21 34.0(3) . .
C24 N2 C20 C21 -79.8(3) . .
In1 N2 C20 C21 161.2(2) . .
N1 C19 C20 N2 -50.0(3) . .
C18 C19 C20 N2 70.6(3) . .
N1 C19 C20 C21 -169.6(2) . .
C18 C19 C20 C21 -49.0(4) . .
N2 C20 C21 C22 -24.9(4) . .
C19 C20 C21 C22 98.4(3) . .
C20 C21 C22 C23 6.6(4) . .
C20 N2 C23 C22 -29.7(3) . .
C24 N2 C23 C22 88.0(3) . .
In1 N2 C23 C22 -153.2(2) . .
C21 C22 C23 N2 13.8(4) . .
C20 N2 C24 C25 -54.5(3) . .
C23 N2 C24 C25 -168.5(3) . .
In1 N2 C24 C25 66.6(3) . .
N2 C24 C25 C26 126.1(3) . .
N2 C24 C25 C30 -62.5(4) . .
C30 C25 C26 C27 -2.3(6) . .
C24 C25 C26 C27 169.1(4) . .
C25 C26 C27 C28 -2.7(7) . .
C25 C26 C27 C31 179.4(4) . .
C26 C27 C28 C29 2.7(7) . .
C31 C27 C28 C29 -179.3(5) . .
C27 C28 C29 C30 2.2(6) . .
C27 C28 C29 C35 -176.0(4) . .
In1 O2 C30 C25 15.4(5) . .
In1 O2 C30 C29 -166.6(2) . .
C26 C25 C30 O2 -174.8(3) . .
C24 C25 C30 O2 14.1(5) . .
C26 C25 C30 C29 7.2(5) . .
C24 C25 C30 C29 -163.9(3) . .
C28 C29 C30 O2 175.0(3) . .
C35 C29 C30 O2 -6.8(5) . .
C28 C29 C30 C25 -7.0(5) . .
C35 C29 C30 C25 171.2(3) . .
C26 C27 C31 C32A 9.9(11) . .
C28 C27 C31 C32A -167.9(9) . .
C26 C27 C31 C34 -169.8(8) . .
C28 C27 C31 C34 12.4(10) . .
C26 C27 C31 C32 49.6(9) . .
C28 C27 C31 C32 -128.2(8) . .
C26 C27 C31 C33A -138.6(9) . .
C28 C27 C31 C33A 43.6(10) . .
C26 C27 C31 C34A 117.0(7) . .
C28 C27 C31 C34A -60.8(7) . .
C26 C27 C31 C33 -55.7(7) . .
C28 C27 C31 C33 126.5(7) . .
C28 C29 C35 C36 126.4(4) . .
C30 C29 C35 C36 -51.7(5) . .
C28 C29 C35 C37 -112.6(4) . .
C30 C29 C35 C37 69.3(5) . .
C28 C29 C35 C38 7.2(6) . .
C30 C29 C35 C38 -170.9(4) . .
In1 O3 C39 C40 -110.6(6) 2_556 .
In1 O3 C39 C40 93.7(6) . .
C41 C42 C43 C44 -179.9(7) . .
C42 C43 C44 C45 -174.3(7) . .
C43 C44 C45 C46 169.3(7) . .
C50 C53 C52 C52 168(2) . 5_666
