#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/58/7015890.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_7015890
loop_
_publ_author_name
'Oh, Minhak'
'Liu, Xinfang'
'Park, Mira'
'Kim, Dongwook'
'Moon, Dohyun'
'Lah, Myoung Soo'
_publ_section_title
;
 Entropically driven self-assembly of a strained hexanuclear indium
 metal-organic macrocycle and its behavior in solution.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5720
_journal_page_last               5727
_journal_paper_doi               10.1039/c1dt10220f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C117 H153 In9 N36 O54'
_chemical_formula_weight         3961.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           116
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2c'
_symmetry_space_group_name_H-M   'P -4 c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.234(4)
_cell_length_b                   29.234(4)
_cell_length_c                   39.139(8)
_cell_measurement_reflns_used    481578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.04
_cell_volume                     33449(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            182394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             15840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       0.00029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         25059
_refine_ls_number_restraints     1469
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0984
_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)+(0.1974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3030
_reflns_number_gt                14523
_reflns_number_total             25059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10220f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-4c2
_cod_database_code               7015890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -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
In1 In 0.60861(5) 0.67961(7) 0.57814(4) 0.1400(7) Uani 1 1 d U . .
O1A O 0.5740(5) 0.8143(5) 0.6263(3) 0.139(5) Uani 1 1 d U . .
O2A O 0.6337(5) 0.7226(5) 0.5371(3) 0.129(4) Uani 1 1 d U . .
N1A N 0.5476(5) 0.6791(6) 0.6119(3) 0.126(4) Uani 1 1 d U . .
H1A1 H 0.5258 0.6976 0.6021 0.151 Uiso 1 1 calc R . .
H1A2 H 0.5360 0.6498 0.6120 0.151 Uiso 1 1 calc R . .
N2A N 0.5951(6) 0.7524(6) 0.5904(4) 0.132(4) Uani 1 1 d U . .
N3A N 0.6099(2) 0.7866(3) 0.56709(19) 0.131(5) Uani 1 1 d U . .
C1A C 0.5530(2) 0.6927(3) 0.64568(19) 0.094(4) Uiso 1 1 d R . .
C2A C 0.5618(2) 0.7392(3) 0.64952(19) 0.130(6) Uiso 1 1 d R . .
C3A C 0.5648(2) 0.7581(3) 0.68200(19) 0.132(7) Uiso 1 1 d R . .
H3A H 0.5708 0.7899 0.6846 0.159 Uiso 1 1 calc R . .
C4A C 0.5590(2) 0.7306(3) 0.71066(19) 0.151(8) Uiso 1 1 d R . .
H4A H 0.5611 0.7436 0.7329 0.181 Uiso 1 1 calc R . .
C5A C 0.5502(2) 0.6842(3) 0.70682(19) 0.133(7) Uiso 1 1 d R . .
H5A H 0.5463 0.6654 0.7264 0.160 Uiso 1 1 calc R . .
C6A C 0.5472(2) 0.6652(3) 0.67433(19) 0.139(7) Uiso 1 1 d R . .
H6A H 0.5412 0.6335 0.6717 0.167 Uiso 1 1 calc R . .
C7A C 0.5719(7) 0.7743(8) 0.6211(5) 0.119(6) Uiso 1 1 d . . .
C8A C 0.6284(7) 0.7648(8) 0.5427(5) 0.119(6) Uiso 1 1 d . . .
C9A C 0.6374(6) 0.7885(7) 0.5106(5) 0.121(6) Uiso 1 1 d D . .
H9A H 0.6335 0.8210 0.5180 0.146 Uiso 1 1 calc R . .
C10A C 0.6100(8) 0.7892(12) 0.4762(5) 0.223(14) Uiso 1 1 d D . .
H10A H 0.5845 0.7668 0.4767 0.267 Uiso 1 1 calc R . .
H10B H 0.5975 0.8200 0.4714 0.267 Uiso 1 1 calc R . .
C11A C 0.6464(7) 0.7756(8) 0.4495(5) 0.148(8) Uiso 1 1 d D . .
H11A H 0.6487 0.7419 0.4474 0.178 Uiso 1 1 calc R . .
H11B H 0.6391 0.7887 0.4268 0.178 Uiso 1 1 calc R . .
C12A C 0.6904(7) 0.7958(8) 0.4636(4) 0.141(7) Uiso 1 1 d D . .
H12A H 0.6922 0.8288 0.4584 0.169 Uiso 1 1 calc R . .
H12B H 0.7173 0.7803 0.4535 0.169 Uiso 1 1 calc R . .
C13A C 0.6892(6) 0.7882(8) 0.5021(4) 0.128(6) Uiso 1 1 d D . .
H13A H 0.7054 0.8130 0.5143 0.154 Uiso 1 1 calc R . .
H13B H 0.7032 0.7585 0.5083 0.154 Uiso 1 1 calc R . .
In2 In 0.73271(8) 0.55463(6) 0.58091(5) 0.1603(8) Uani 1 1 d U . .
O1B O 0.6836(5) 0.5636(6) 0.5376(4) 0.150(4) Uani 1 1 d U . .
O2B O 0.6506(4) 0.6698(4) 0.6220(3) 0.104(3) Uani 1 1 d U . .
N1B N 0.5628(6) 0.6537(7) 0.5401(3) 0.158(7) Uani 1 1 d DU . .
H1B1 H 0.5436 0.6326 0.5500 0.190 Uiso 1 1 calc R . .
H1B2 H 0.5451 0.6774 0.5321 0.190 Uiso 1 1 calc R . .
N2B N 0.6538(5) 0.6218(6) 0.5693(4) 0.135(5) Uani 1 1 d DU . .
N3B N 0.6873(4) 0.6075(4) 0.5922(3) 0.140(5) Uani 1 1 d DU . .
C1B C 0.5856(4) 0.6329(4) 0.5123(3) 0.266(18) Uiso 1 1 d RD . .
C2B C 0.6282(4) 0.6118(4) 0.5116(3) 0.231(15) Uiso 1 1 d R . .
C3B C 0.6468(4) 0.5976(4) 0.4807(3) 0.37(3) Uiso 1 1 d R . .
H3B H 0.6759 0.5832 0.4802 0.445 Uiso 1 1 calc R . .
C4B C 0.6229(4) 0.6046(4) 0.4504(3) 0.250(17) Uiso 1 1 d R . .
H4B H 0.6356 0.5949 0.4293 0.300 Uiso 1 1 calc R . .
C5B C 0.5803(4) 0.6257(4) 0.4511(3) 0.36(3) Uiso 1 1 d R . .
H5B H 0.5639 0.6305 0.4305 0.436 Uiso 1 1 calc R . .
C6B C 0.5617(4) 0.6399(4) 0.4820(3) 0.178(10) Uiso 1 1 d R . .
H6B H 0.5326 0.6543 0.4825 0.214 Uiso 1 1 calc R . .
C7B C 0.6526(11) 0.6018(11) 0.5429(8) 0.183(11) Uiso 1 1 d . . .
C8B C 0.6776(8) 0.6352(7) 0.6221(5) 0.122(6) Uiso 1 1 d . . .
C9B C 0.7039(6) 0.6219(6) 0.6532(4) 0.124(6) Uiso 1 1 d D . .
H9B H 0.7226 0.5940 0.6483 0.148 Uiso 1 1 calc R . .
C10B C 0.6741(7) 0.6140(8) 0.6843(5) 0.149(8) Uiso 1 1 d D . .
H10C H 0.6591 0.5836 0.6841 0.178 Uiso 1 1 calc R . .
H10D H 0.6508 0.6383 0.6873 0.178 Uiso 1 1 calc R . .
C11B C 0.7129(8) 0.6170(9) 0.7111(7) 0.38(3) Uiso 1 1 d D . .
H11C H 0.7003 0.6174 0.7346 0.455 Uiso 1 1 calc R . .
H11D H 0.7342 0.5909 0.7089 0.455 Uiso 1 1 calc R . .
C12B C 0.7371(9) 0.6626(9) 0.7028(4) 0.161(9) Uiso 1 1 d D . .
H12C H 0.7202 0.6891 0.7123 0.193 Uiso 1 1 calc R . .
H12D H 0.7689 0.6630 0.7114 0.193 Uiso 1 1 calc R . .
C13B C 0.7354(6) 0.6618(6) 0.6636(4) 0.105(5) Uiso 1 1 d D . .
H13C H 0.7664 0.6572 0.6541 0.125 Uiso 1 1 calc R . .
H13D H 0.7231 0.6911 0.6548 0.125 Uiso 1 1 calc R . .
O3B O 0.7675(6) 0.5040(4) 0.5506(3) 0.142(4) Uani 1 1 d U . .
O4B O 0.6996(7) 0.4978(7) 0.6121(4) 0.185(6) Uani 1 1 d U . .
In3 In 0.87759(4) 0.65129(5) 0.58807(3) 0.1065(4) Uani 1 1 d U . .
O1C O 0.7737(5) 0.5486(4) 0.6231(3) 0.129(4) Uani 1 1 d U . .
O2C O 0.8368(5) 0.6575(4) 0.5440(3) 0.115(3) Uani 1 1 d U . .
N1C N 0.9136(7) 0.6060(6) 0.6232(4) 0.151(6) Uani 1 1 d U . .
H1C1 H 0.9198 0.5786 0.6125 0.181 Uiso 1 1 calc R . .
H1C2 H 0.9410 0.6190 0.6295 0.181 Uiso 1 1 calc R . .
N2C N 0.8216(5) 0.6058(4) 0.5971(3) 0.096(3) Uani 1 1 d U . .
N3C N 0.7923(3) 0.6028(2) 0.5685(2) 0.116(4) Uani 1 1 d U . .
C1C C 0.8829(3) 0.5969(2) 0.6566(2) 0.121(6) Uiso 1 1 d R . .
C2C C 0.8386(3) 0.5796(2) 0.6555(2) 0.149(8) Uiso 1 1 d R . .
C3C C 0.8171(3) 0.5660(2) 0.6855(2) 0.106(5) Uiso 1 1 d R . .
H3C H 0.7868 0.5541 0.6848 0.128 Uiso 1 1 calc R . .
C4C C 0.8398(3) 0.5696(2) 0.7166(2) 0.141(7) Uiso 1 1 d R . .
H4C H 0.8252 0.5602 0.7371 0.169 Uiso 1 1 calc R . .
C5C C 0.8841(3) 0.5868(2) 0.7176(2) 0.132(7) Uiso 1 1 d R . .
H5C H 0.8997 0.5893 0.7389 0.159 Uiso 1 1 calc R . .
C6C C 0.9056(3) 0.6005(2) 0.6877(2) 0.158(8) Uiso 1 1 d R . .
H6C H 0.9359 0.6123 0.6884 0.190 Uiso 1 1 calc R . .
C7C C 0.8145(10) 0.5691(11) 0.6246(7) 0.176(10) Uiso 1 1 d . . .
C8C C 0.7984(6) 0.6303(6) 0.5446(4) 0.097(5) Uiso 1 1 d . . .
C9C C 0.7730(6) 0.6246(6) 0.5113(4) 0.107(5) Uiso 1 1 d D . .
H9C H 0.7498 0.5996 0.5131 0.128 Uiso 1 1 calc R . .
C10C C 0.7503(6) 0.6699(6) 0.5011(4) 0.115(6) Uiso 1 1 d D . .
H10E H 0.7206 0.6733 0.5129 0.138 Uiso 1 1 calc R . .
H10F H 0.7701 0.6960 0.5075 0.138 Uiso 1 1 calc R . .
C11C C 0.7432(6) 0.6690(6) 0.4629(4) 0.119(6) Uiso 1 1 d D . .
H11E H 0.7523 0.6984 0.4523 0.143 Uiso 1 1 calc R . .
H11F H 0.7111 0.6621 0.4570 0.143 Uiso 1 1 calc R . .
C12C C 0.7753(6) 0.6302(6) 0.4525(4) 0.122(6) Uiso 1 1 d D . .
H12E H 0.7569 0.6036 0.4449 0.146 Uiso 1 1 calc R . .
H12F H 0.7942 0.6403 0.4329 0.146 Uiso 1 1 calc R . .
C13C C 0.8064(5) 0.6155(6) 0.4813(3) 0.108(5) Uiso 1 1 d D . .
H13E H 0.8343 0.6347 0.4828 0.129 Uiso 1 1 calc R . .
H13F H 0.8151 0.5828 0.4797 0.129 Uiso 1 1 calc R . .
In4 In 0.92687(6) 0.81750(7) 0.59063(5) 0.1675(9) Uani 1 1 d U . .
O1D O 0.9466(4) 0.7716(5) 0.5505(3) 0.117(3) Uani 1 1 d U . .
O2D O 0.8631(4) 0.6932(5) 0.6305(3) 0.113(4) Uani 1 1 d U . .
N1D N 0.9376(4) 0.6331(5) 0.5528(3) 0.095(4) Uani 1 1 d U . .
H1D1 H 0.9647 0.6394 0.5637 0.114 Uiso 1 1 calc R . .
H1D2 H 0.9369 0.6023 0.5480 0.114 Uiso 1 1 calc R . .
N2D N 0.9100(5) 0.7185(5) 0.5782(3) 0.096(3) Uani 1 1 d U . .
N3D N 0.9030(2) 0.7517(3) 0.60197(18) 0.099(3) Uani 1 1 d U . .
C1D C 0.9355(2) 0.6574(3) 0.52285(18) 0.119(6) Uiso 1 1 d R . .
C2D C 0.9363(2) 0.7050(3) 0.52239(18) 0.108(5) Uiso 1 1 d R . .
C3D C 0.9393(2) 0.7282(3) 0.49147(18) 0.114(5) Uiso 1 1 d R . .
H3D H 0.9399 0.7606 0.4912 0.137 Uiso 1 1 calc R . .
C4D C 0.9416(2) 0.7038(3) 0.46101(18) 0.118(6) Uiso 1 1 d R . .
H4D H 0.9437 0.7197 0.4399 0.142 Uiso 1 1 calc R . .
C5D C 0.9408(2) 0.6563(3) 0.46147(18) 0.152(8) Uiso 1 1 d R . .
H5D H 0.9424 0.6396 0.4407 0.183 Uiso 1 1 calc R . .
C6D C 0.9377(2) 0.6331(3) 0.49239(18) 0.113(5) Uiso 1 1 d R . .
H6D H 0.9372 0.6006 0.4927 0.136 Uiso 1 1 calc R . .
C7D C 0.9293(7) 0.7338(7) 0.5503(4) 0.106(5) Uiso 1 1 d . . .
C8D C 0.8787(7) 0.7315(7) 0.6320(5) 0.106(5) Uiso 1 1 d . . .
C9D C 0.8719(6) 0.7644(7) 0.6650(5) 0.131(7) Uiso 1 1 d D . .
H9D H 0.8903 0.7932 0.6636 0.157 Uiso 1 1 calc R . .
C10D C 0.8198(5) 0.7737(6) 0.6684(3) 0.098(5) Uiso 1 1 d D . .
H10G H 0.8111 0.8027 0.6571 0.118 Uiso 1 1 calc R . .
H10H H 0.8016 0.7484 0.6586 0.118 Uiso 1 1 calc R . .
C11D C 0.8134(5) 0.7768(5) 0.7074(3) 0.081(4) Uiso 1 1 d D . .
H11G H 0.7888 0.7556 0.7147 0.097 Uiso 1 1 calc R . .
H11H H 0.8042 0.8083 0.7138 0.097 Uiso 1 1 calc R . .
C12D C 0.8587(8) 0.7642(9) 0.7255(6) 0.29(2) Uiso 1 1 d D . .
H12G H 0.8766 0.7918 0.7316 0.348 Uiso 1 1 calc R . .
H12H H 0.8532 0.7458 0.7464 0.348 Uiso 1 1 calc R . .
C13D C 0.8827(8) 0.7357(7) 0.6974(4) 0.139(7) Uiso 1 1 d D . .
H13G H 0.8696 0.7046 0.6958 0.167 Uiso 1 1 calc R . .
H13H H 0.9160 0.7336 0.7015 0.167 Uiso 1 1 calc R . .
O3D O 0.9892(6) 0.8013(6) 0.6238(4) 0.180(5) Uani 1 1 d U . .
O4D O 0.9734(7) 0.8610(6) 0.5662(5) 0.201(6) Uani 1 1 d U . .
In5 In 0.76930(8) 0.89343(5) 0.58632(5) 0.1552(8) Uani 1 1 d U . .
O1E O 0.8994(6) 0.8636(6) 0.6297(4) 0.164(6) Uani 1 1 d U . .
O2E O 0.7983(5) 0.8569(5) 0.5432(3) 0.126(4) Uani 1 1 d U . .
N1E N 0.7883(7) 0.9482(6) 0.6218(4) 0.143(5) Uani 1 1 d U . .
H1E1 H 0.8095 0.9664 0.6110 0.171 Uiso 1 1 calc R . .
H1E2 H 0.7627 0.9659 0.6254 0.171 Uiso 1 1 calc R . .
N2E N 0.8407(7) 0.8756(6) 0.5942(5) 0.154(5) Uani 1 1 d DU . .
N3E N 0.8613(3) 0.8474(3) 0.5686(2) 0.115(4) Uani 1 1 d DU . .
C1E C 0.8057(3) 0.9364(3) 0.6532(2) 0.156(8) Uiso 1 1 d R . .
C2E C 0.8440(3) 0.9084(3) 0.6552(2) 0.154(8) Uiso 1 1 d RD . .
C3E C 0.8621(3) 0.8968(3) 0.6869(2) 0.173(10) Uiso 1 1 d R . .
H3E H 0.8883 0.8776 0.6882 0.208 Uiso 1 1 calc R . .
C4E C 0.8419(3) 0.9133(3) 0.7166(2) 0.194(11) Uiso 1 1 d R . .
H4E H 0.8543 0.9054 0.7382 0.233 Uiso 1 1 calc R . .
C5E C 0.8036(3) 0.9414(3) 0.7146(2) 0.233(15) Uiso 1 1 d R . .
H5E H 0.7899 0.9526 0.7349 0.280 Uiso 1 1 calc R . .
C6E C 0.7855(3) 0.9529(3) 0.6829(2) 0.162(9) Uiso 1 1 d R . .
H6E H 0.7594 0.9721 0.6816 0.194 Uiso 1 1 calc R . .
C7E C 0.8650(7) 0.8801(6) 0.6262(4) 0.110(6) Uiso 1 1 d D . .
C8E C 0.8372(7) 0.8439(6) 0.5458(4) 0.096(5) Uiso 1 1 d . . .
C9E C 0.8512(9) 0.8273(7) 0.5118(5) 0.155(8) Uiso 1 1 d D . .
H9E H 0.8850 0.8225 0.5131 0.186 Uiso 1 1 calc R . .
C10E C 0.8430(10) 0.8574(9) 0.4798(6) 0.188(11) Uiso 1 1 d D . .
H10I H 0.8112 0.8692 0.4793 0.225 Uiso 1 1 calc R . .
H10J H 0.8645 0.8835 0.4792 0.225 Uiso 1 1 calc R . .
C11E C 0.8516(8) 0.8246(8) 0.4501(7) 0.29(2) Uiso 1 1 d D . .
H11I H 0.8849 0.8225 0.4456 0.348 Uiso 1 1 calc R . .
H11J H 0.8365 0.8363 0.4292 0.348 Uiso 1 1 calc R . .
C12E C 0.8327(7) 0.7769(7) 0.4590(4) 0.128(6) Uiso 1 1 d D . .
H12I H 0.8536 0.7522 0.4516 0.153 Uiso 1 1 calc R . .
H12J H 0.8020 0.7718 0.4490 0.153 Uiso 1 1 calc R . .
C13E C 0.8309(7) 0.7815(6) 0.4987(4) 0.121(6) Uiso 1 1 d D . .
H13I H 0.7987 0.7791 0.5063 0.145 Uiso 1 1 calc R . .
H13J H 0.8481 0.7558 0.5091 0.145 Uiso 1 1 calc R . .
In6 In 0.60054(7) 0.85555(9) 0.58594(5) 0.2004(13) Uani 1 1 d U . .
O1F O 0.6339(8) 0.8984(7) 0.5476(4) 0.190(6) Uani 1 1 d DU . .
O2F O 0.7402(5) 0.8573(4) 0.6275(3) 0.115(4) Uani 1 1 d U . .
N1F N 0.7537(7) 0.9530(6) 0.5531(4) 0.135(6) Uani 1 1 d U . .
H1F1 H 0.7296 0.9687 0.5626 0.163 Uiso 1 1 calc R . .
H1F2 H 0.7786 0.9722 0.5534 0.163 Uiso 1 1 calc R . .
N2F N 0.7005(6) 0.8863(6) 0.5757(3) 0.125(4) Uani 1 1 d DU . .
N3F N 0.6776(3) 0.8658(3) 0.6023(2) 0.145(4) Uani 1 1 d U . .
C1F C 0.7431(3) 0.9438(3) 0.5198(2) 0.133(7) Uiso 1 1 d R . .
C2F C 0.7001(3) 0.9237(3) 0.5191(2) 0.150(8) Uiso 1 1 d RD . .
C3F C 0.6772(3) 0.9184(3) 0.4883(2) 0.32(2) Uiso 1 1 d R . .
H3F H 0.6477 0.9047 0.4878 0.384 Uiso 1 1 calc R . .
C4F C 0.6974(3) 0.9332(3) 0.4581(2) 0.116(6) Uiso 1 1 d R . .
H4F H 0.6817 0.9296 0.4370 0.140 Uiso 1 1 calc R . .
C5F C 0.7404(3) 0.9533(3) 0.4587(2) 0.161(9) Uiso 1 1 d R . .
H5F H 0.7542 0.9634 0.4381 0.193 Uiso 1 1 calc R . .
C6F C 0.7633(3) 0.9586(3) 0.4896(2) 0.145(7) Uiso 1 1 d R . .
H6F H 0.7928 0.9724 0.4901 0.174 Uiso 1 1 calc R . .
C7F C 0.6791(9) 0.9199(12) 0.5532(6) 0.39(4) Uiso 1 1 d D . .
C8F C 0.6984(7) 0.8535(7) 0.6297(4) 0.112(6) Uiso 1 1 d D . .
C9F C 0.6673(7) 0.8338(5) 0.6577(4) 0.121(6) Uiso 1 1 d D . .
H9F H 0.6351 0.8304 0.6494 0.145 Uiso 1 1 calc R . .
C10F C 0.6694(14) 0.8657(8) 0.6889(5) 0.250(17) Uiso 1 1 d D . .
H10K H 0.6990 0.8820 0.6903 0.300 Uiso 1 1 calc R . .
H10L H 0.6441 0.8881 0.6889 0.300 Uiso 1 1 calc R . .
C11F C 0.6642(8) 0.8303(7) 0.7174(5) 0.144(7) Uiso 1 1 d D . .
H11K H 0.6791 0.8421 0.7383 0.172 Uiso 1 1 calc R . .
H11L H 0.6313 0.8261 0.7224 0.172 Uiso 1 1 calc R . .
C12F C 0.6852(8) 0.7842(7) 0.7081(4) 0.141(7) Uiso 1 1 d D . .
H12K H 0.6654 0.7586 0.7157 0.169 Uiso 1 1 calc R . .
H12L H 0.7159 0.7806 0.7183 0.169 Uiso 1 1 calc R . .
C13F C 0.6879(6) 0.7862(5) 0.6688(3) 0.101(5) Uiso 1 1 d D . .
H13K H 0.6701 0.7609 0.6586 0.121 Uiso 1 1 calc R . .
H13L H 0.7201 0.7836 0.6612 0.121 Uiso 1 1 calc R . .
O3F O 0.5373(6) 0.8560(7) 0.5591(4) 0.194(6) Uani 1 1 d U . .
O4F O 0.5819(5) 0.9188(6) 0.6178(4) 0.176(5) Uani 1 1 d U . .
In7 In 0.86526(4) 0.86526(4) 0.2500 0.1102(6) Uani 1 2 d SU . .
O1G O 0.9524(4) 0.7479(4) 0.2804(3) 0.105(3) Uani 1 1 d U . .
O2G O 0.8523(4) 0.8261(4) 0.2056(3) 0.098(3) Uani 1 1 d U . .
N1G N 0.9218(6) 0.8876(6) 0.2843(4) 0.123(5) Uani 1 1 d U . .
H1G1 H 0.9488 0.8844 0.2725 0.148 Uiso 1 1 calc R . .
H1G2 H 0.9179 0.9183 0.2885 0.148 Uiso 1 1 calc R . .
N2G N 0.8984(4) 0.8007(5) 0.2562(4) 0.098(3) Uani 1 1 d U . .
N3G N 0.9016(2) 0.7711(3) 0.22842(18) 0.130(5) Uani 1 1 d U . .
C1G C 0.9269(2) 0.8659(3) 0.31560(18) 0.115(6) Uiso 1 1 d R . .
C2G C 0.9330(2) 0.8188(3) 0.31379(18) 0.095(4) Uiso 1 1 d R . .
C3G C 0.9356(2) 0.7930(3) 0.34360(18) 0.092(4) Uiso 1 1 d R . .
H3G H 0.9397 0.7609 0.3424 0.111 Uiso 1 1 calc R . .
C4G C 0.9321(2) 0.8144(3) 0.37521(18) 0.104(5) Uiso 1 1 d R . .
H4G H 0.9339 0.7968 0.3956 0.125 Uiso 1 1 calc R . .
C5G C 0.9260(2) 0.8615(3) 0.37702(18) 0.153(8) Uiso 1 1 d R . .
H5G H 0.9237 0.8761 0.3986 0.183 Uiso 1 1 calc R . .
C6G C 0.9234(2) 0.8872(3) 0.34722(18) 0.174(9) Uiso 1 1 d R . .
H6G H 0.9193 0.9194 0.3485 0.208 Uiso 1 1 calc R . .
C7G C 0.9333(7) 0.7891(7) 0.2826(5) 0.107(5) Uiso 1 1 d . . .
C8G C 0.8728(6) 0.7896(6) 0.2038(4) 0.094(4) Uiso 1 1 d . . .
C9G C 0.8741(6) 0.7559(6) 0.1724(4) 0.121(6) Uiso 1 1 d D . .
H9G H 0.8961 0.7301 0.1759 0.146 Uiso 1 1 calc R . .
C10G C 0.8848(7) 0.7839(6) 0.1394(4) 0.125(6) Uiso 1 1 d D . .
H10M H 0.9181 0.7872 0.1358 0.150 Uiso 1 1 calc R . .
H10N H 0.8707 0.8147 0.1403 0.150 Uiso 1 1 calc R . .
C11G C 0.8624(6) 0.7539(6) 0.1105(4) 0.113(5) Uiso 1 1 d D . .
H11M H 0.8562 0.7728 0.0900 0.135 Uiso 1 1 calc R . .
H11N H 0.8833 0.7287 0.1039 0.135 Uiso 1 1 calc R . .
C12G C 0.8179(7) 0.7345(8) 0.1247(4) 0.147(8) Uiso 1 1 d D . .
H12M H 0.8137 0.7022 0.1179 0.177 Uiso 1 1 calc R . .
H12N H 0.7912 0.7526 0.1170 0.177 Uiso 1 1 calc R . .
C13G C 0.8254(5) 0.7390(6) 0.1641(3) 0.100(5) Uiso 1 1 d D . .
H13M H 0.8028 0.7608 0.1736 0.120 Uiso 1 1 calc R . .
H13N H 0.8203 0.7089 0.1751 0.120 Uiso 1 1 calc R . .
O3G O 0.9935(4) 0.7263(5) 0.2090(3) 0.129(4) Uani 1 1 d U . .
O4G O 0.9823(5) 0.6622(6) 0.2601(4) 0.169(6) Uani 1 1 d U . .
In8 In 0.93580(4) 0.70633(6) 0.23949(4) 0.1264(6) Uani 1 1 d U . .
O1H O 0.9190(4) 0.6600(5) 0.1981(3) 0.117(4) Uani 1 1 d U . .
O2H O 0.8138(5) 0.6436(4) 0.2870(3) 0.112(4) Uani 1 1 d U . .
N1H N 0.8116(6) 0.5563(5) 0.2063(3) 0.126(5) Uani 1 1 d U . .
H1H1 H 0.8338 0.5375 0.2152 0.151 Uiso 1 1 calc R . .
H1H2 H 0.7865 0.5385 0.2013 0.151 Uiso 1 1 calc R . .
N2H N 0.8564(5) 0.6371(4) 0.2325(3) 0.097(4) Uani 1 1 d U . .
N3H N 0.8771(2) 0.6677(3) 0.25603(18) 0.092(3) Uani 1 1 d U . .
C1H C 0.8298(2) 0.5781(3) 0.17251(18) 0.124(6) Uiso 1 1 d R . .
C2H C 0.8621(2) 0.6130(3) 0.17143(18) 0.110(5) Uiso 1 1 d R . .
C3H C 0.8795(2) 0.6275(3) 0.14023(18) 0.142(7) Uiso 1 1 d R . .
H3H H 0.9016 0.6513 0.1395 0.171 Uiso 1 1 calc R . .
C4H C 0.8647(2) 0.6071(3) 0.11010(18) 0.155(8) Uiso 1 1 d R . .
H4H H 0.8766 0.6171 0.0888 0.186 Uiso 1 1 calc R . .
C5H C 0.8324(2) 0.5723(3) 0.11118(18) 0.131(6) Uiso 1 1 d R . .
H5H H 0.8223 0.5583 0.0906 0.157 Uiso 1 1 calc R . .
C6H C 0.8150(2) 0.5577(3) 0.14238(18) 0.127(6) Uiso 1 1 d R . .
H6H H 0.7929 0.5339 0.1431 0.152 Uiso 1 1 calc R . .
C7H C 0.8796(7) 0.6361(7) 0.2018(5) 0.117(6) Uiso 1 1 d . . .
C8H C 0.8537(6) 0.6664(6) 0.2827(4) 0.090(4) Uiso 1 1 d . . .
C9H C 0.8696(5) 0.6870(5) 0.3151(3) 0.087(4) Uiso 1 1 d D . .
H9H H 0.8997 0.7024 0.3111 0.104 Uiso 1 1 calc R . .
C10H C 0.8354(6) 0.7223(6) 0.3312(4) 0.120(6) Uiso 1 1 d D . .
H10O H 0.8420 0.7530 0.3217 0.144 Uiso 1 1 calc R . .
H10P H 0.8039 0.7139 0.3244 0.144 Uiso 1 1 calc R . .
C11H C 0.8374(12) 0.7253(10) 0.3706(5) 0.215(13) Uiso 1 1 d D . .
H11O H 0.8578 0.7501 0.3787 0.258 Uiso 1 1 calc R . .
H11P H 0.8068 0.7285 0.3810 0.258 Uiso 1 1 calc R . .
C12H C 0.8578(13) 0.6781(11) 0.3763(6) 0.250(17) Uiso 1 1 d D . .
H12O H 0.8345 0.6590 0.3878 0.300 Uiso 1 1 calc R . .
H12P H 0.8839 0.6813 0.3923 0.300 Uiso 1 1 calc R . .
C13H C 0.8747(7) 0.6522(6) 0.3447(4) 0.127(6) Uiso 1 1 d D . .
H13O H 0.8558 0.6246 0.3406 0.152 Uiso 1 1 calc R . .
H13P H 0.9070 0.6428 0.3475 0.152 Uiso 1 1 calc R . .
In9 In 0.79298(5) 0.60512(4) 0.24357(3) 0.1016(4) Uani 1 1 d U . .
O1I O 0.6574(5) 0.5816(4) 0.2870(3) 0.120(4) Uani 1 1 d U . .
O2I O 0.7570(4) 0.6381(4) 0.2038(3) 0.109(3) Uani 1 1 d U . .
N1I N 0.7914(5) 0.5437(5) 0.2753(3) 0.109(4) Uani 1 1 d U . .
H1I1 H 0.7759 0.5211 0.2637 0.131 Uiso 1 1 calc R . .
H1I2 H 0.8209 0.5337 0.2785 0.131 Uiso 1 1 calc R . .
N2I N 0.7211(5) 0.6020(4) 0.2572(3) 0.096(3) Uani 1 1 d U . .
N3I N 0.6950(3) 0.6173(2) 0.23130(19) 0.090(3) Uani 1 1 d U . .
C1I C 0.7697(3) 0.5499(2) 0.30924(19) 0.114(6) Uiso 1 1 d R . .
C2I C 0.7255(3) 0.5657(2) 0.31511(19) 0.115(6) Uiso 1 1 d R . .
C3I C 0.7103(3) 0.5725(2) 0.34836(19) 0.140(7) Uiso 1 1 d R . .
H3I H 0.6801 0.5833 0.3524 0.168 Uiso 1 1 calc R . .
C4I C 0.7392(3) 0.5635(2) 0.37575(19) 0.137(7) Uiso 1 1 d R . .
H4I H 0.7287 0.5681 0.3985 0.165 Uiso 1 1 calc R . .
C5I C 0.7833(3) 0.5477(2) 0.36988(19) 0.171(10) Uiso 1 1 d R . .
H5I H 0.8031 0.5415 0.3886 0.205 Uiso 1 1 calc R . .
C6I C 0.7986(3) 0.5409(2) 0.33663(19) 0.154(8) Uiso 1 1 d R . .
H6I H 0.8287 0.5301 0.3326 0.185 Uiso 1 1 calc R . .
C7I C 0.7026(8) 0.5807(8) 0.2837(5) 0.126(6) Uiso 1 1 d . . .
C8I C 0.7108(6) 0.6347(6) 0.2072(4) 0.092(4) Uiso 1 1 d . . .
C9I C 0.6830(6) 0.6544(4) 0.1766(3) 0.093(4) Uiso 1 1 d D . .
H9I H 0.6496 0.6508 0.1814 0.112 Uiso 1 1 calc R . .
C10I C 0.6931(6) 0.7052(5) 0.1682(3) 0.094(4) Uiso 1 1 d D . .
H10Q H 0.6705 0.7254 0.1794 0.113 Uiso 1 1 calc R . .
H10R H 0.7241 0.7138 0.1763 0.113 Uiso 1 1 calc R . .
C11I C 0.6901(8) 0.7095(7) 0.1298(4) 0.135(7) Uiso 1 1 d D . .
H11Q H 0.7189 0.7220 0.1204 0.162 Uiso 1 1 calc R . .
H11R H 0.6646 0.7301 0.1233 0.162 Uiso 1 1 calc R . .
C12I C 0.6815(11) 0.6607(7) 0.1163(5) 0.29(2) Uiso 1 1 d D . .
H12Q H 0.6996 0.6554 0.0954 0.346 Uiso 1 1 calc R . .
H12R H 0.6487 0.6568 0.1107 0.346 Uiso 1 1 calc R . .
C13I C 0.6956(6) 0.6262(5) 0.1443(3) 0.098(5) Uiso 1 1 d D . .
H13Q H 0.7287 0.6192 0.1434 0.118 Uiso 1 1 calc R . .
H13R H 0.6778 0.5975 0.1428 0.118 Uiso 1 1 calc R . .
O3I O 0.6014(5) 0.5611(7) 0.2206(4) 0.174(6) Uani 1 1 d U . .
In10 In 0.61864(4) 0.61864(4) 0.2500 0.1297(8) Uani 1 2 d SU . .
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'
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
O2B In1 N1B 150.9(7) . . ?
O2B In1 O2A 118.8(5) . . ?
N1B In1 O2A 84.3(6) . . ?
O2B In1 N2B 70.9(5) . . ?
N1B In1 N2B 89.7(7) . . ?
O2A In1 N2B 97.3(6) . . ?
O2B In1 N2A 93.3(5) . . ?
N1B In1 N2A 112.2(7) . . ?
O2A In1 N2A 70.4(6) . . ?
N2B In1 N2A 152.8(6) . . ?
O2B In1 N1A 89.0(5) . . ?
N1B In1 N1A 84.7(5) . . ?
O2A In1 N1A 135.8(6) . . ?
N2B In1 N1A 125.3(6) . . ?
N2A In1 N1A 74.6(6) . . ?
C7A O1A In6 116.6(14) . . ?
C8A O2A In1 113.3(13) . . ?
C1A N1A In1 118.2(10) . . ?
N3A N2A C7A 110.3(15) . . ?
N3A N2A In1 118.8(11) . . ?
C7A N2A In1 130.9(13) . . ?
C8A N3A N2A 105.0(14) . . ?
C8A N3A In6 141.2(12) . . ?
N2A N3A In6 113.4(9) . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A N1A 126.0(8) . . ?
C2A C1A N1A 113.8(8) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 112.5(9) . . ?
C1A C2A C7A 127.4(8) . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
O1A C7A N2A 122(2) . . ?
O1A C7A C2A 122.7(17) . . ?
N2A C7A C2A 112.1(16) . . ?
O2A C8A N3A 132(2) . . ?
O2A C8A C9A 106.9(18) . . ?
N3A C8A C9A 119.0(19) . . ?
C8A C9A C13A 110.8(16) . . ?
C8A C9A C10A 131(2) . . ?
C13A C9A C10A 108.4(16) . . ?
C11A C10A C9A 103.0(17) . . ?
C12A C11A C10A 103.7(17) . . ?
C11A C12A C13A 106.5(16) . . ?
C12A C13A C9A 103.5(15) . . ?
O1C In2 N3B 105.4(5) . . ?
O1C In2 O3B 96.3(6) . . ?
N3B In2 O3B 158.0(5) . . ?
O1C In2 O1B 175.4(6) . . ?
N3B In2 O1B 70.4(5) . . ?
O3B In2 O1B 88.0(6) . . ?
O1C In2 O4B 75.7(6) . . ?
N3B In2 O4B 99.0(6) . . ?
O3B In2 O4B 89.7(6) . . ?
O1B In2 O4B 102.7(6) . . ?
O1C In2 N3C 77.3(4) . . ?
N3B In2 N3C 94.2(3) . . ?
O3B In2 N3C 87.0(4) . . ?
O1B In2 N3C 104.7(4) . . ?
O4B In2 N3C 152.2(5) . . ?
C7B O1B In2 112.4(15) . . ?
C8B O2B In1 117.5(13) . . ?
C1B N1B In1 113.1(11) . . ?
C7B N2B N3B 116(2) . . ?
C7B N2B In1 120(2) . . ?
N3B N2B In1 124.0(12) . . ?
N2B N3B C8B 102.3(14) . . ?
N2B N3B In2 122.3(10) . . ?
C8B N3B In2 135.2(11) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B N1B 128.9(8) . . ?
C6B C1B N1B 110.8(9) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C7B 120.9(14) . . ?
C3B C2B C7B 119.0(14) . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
N2B C7B C2B 131(3) . . ?
N2B C7B O1B 119(3) . . ?
C2B C7B O1B 110(2) . . ?
O2B C8B N3B 124.0(18) . . ?
O2B C8B C9B 121.6(18) . . ?
N3B C8B C9B 114.3(17) . . ?
C8B C9B C10B 113.5(17) . . ?
C8B C9B C13B 109.1(16) . . ?
C10B C9B C13B 104.2(15) . . ?
C9B C10B C11B 96.6(17) . . ?
C12B C11B C10B 104(2) . . ?
C13B C12B C11B 100.5(19) . . ?
C12B C13B C9B 107.2(15) . . ?
O2C In3 O2D 118.8(5) . . ?
O2C In3 N2C 75.9(5) . . ?
O2D In3 N2C 94.5(5) . . ?
O2C In3 N1C 147.4(7) . . ?
O2D In3 N1C 87.3(6) . . ?
N2C In3 N1C 83.5(6) . . ?
O2C In3 N2D 91.3(5) . . ?
O2D In3 N2D 73.0(5) . . ?
N2C In3 N2D 155.2(5) . . ?
N1C In3 N2D 116.2(7) . . ?
O2C In3 N1D 87.7(5) . . ?
O2D In3 N1D 139.7(5) . . ?
N2C In3 N1D 122.6(5) . . ?
N1C In3 N1D 82.5(6) . . ?
N2D In3 N1D 77.0(5) . . ?
C7C O1C In2 121.3(16) . . ?
C8C O2C In3 113.5(10) . . ?
C1C N1C In3 110.0(10) . . ?
N3C N2C C7C 115.5(15) . . ?
N3C N2C In3 111.9(8) . . ?
C7C N2C In3 130.9(14) . . ?
C8C N3C N2C 117.9(12) . . ?
C8C N3C In2 131.7(10) . . ?
N2C N3C In2 109.3(7) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C N1C 123.8(8) . . ?
C6C C1C N1C 115.5(7) . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C C7C 115.4(13) . . ?
C1C C2C C7C 124.1(13) . . ?
C2C C3C C4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
O1C C7C C2C 125(2) . . ?
O1C C7C N2C 114(2) . . ?
C2C C7C N2C 112(2) . . ?
N3C C8C O2C 120.1(15) . . ?
N3C C8C C9C 120.3(16) . . ?
O2C C8C C9C 116.9(15) . . ?
C8C C9C C10C 110.0(14) . . ?
C8C C9C C13C 111.3(14) . . ?
C10C C9C C13C 102.9(13) . . ?
C11C C10C C9C 107.7(13) . . ?
C10C C11C C12C 101.1(13) . . ?
C13C C12C C11C 112.3(14) . . ?
C12C C13C C9C 97.9(13) . . ?
N3D In4 O4D 150.6(5) . . ?
N3D In4 O1D 70.7(4) . . ?
O4D In4 O1D 82.5(6) . . ?
N3D In4 O1E 107.2(5) . . ?
O4D In4 O1E 100.6(7) . . ?
O1D In4 O1E 174.1(6) . . ?
N3D In4 N3E 98.8(3) . . ?
O4D In4 N3E 98.1(7) . . ?
O1D In4 N3E 100.9(4) . . ?
O1E In4 N3E 73.7(5) . . ?
N3D In4 O3D 87.4(5) . . ?
O4D In4 O3D 82.4(7) . . ?
O1D In4 O3D 94.2(6) . . ?
O1E In4 O3D 91.3(6) . . ?
N3E In4 O3D 164.8(5) . . ?
C7D O1D In4 117.6(12) . . ?
C8D O2D In3 119.9(13) . . ?
C1D N1D In3 111.0(8) . . ?
C7D N2D N3D 112.9(14) . . ?
C7D N2D In3 129.3(12) . . ?
N3D N2D In3 116.9(8) . . ?
N2D N3D C8D 108.9(11) . . ?
N2D N3D In4 117.6(7) . . ?
C8D N3D In4 133.5(9) . . ?
N1D C1D C2D 122.0(6) . . ?
N1D C1D C6D 117.6(6) . . ?
C2D C1D C6D 120.0 . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D C7D 126.3(9) . . ?
C3D C2D C7D 113.4(9) . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C1D C6D C5D 120.0 . . ?
O1D C7D N2D 118.9(17) . . ?
O1D C7D C2D 119.7(16) . . ?
N2D C7D C2D 120.7(17) . . ?
O2D C8D N3D 120.6(16) . . ?
O2D C8D C9D 122.5(17) . . ?
N3D C8D C9D 116.8(15) . . ?
C10D C9D C13D 102.9(14) . . ?
C10D C9D C8D 107.1(14) . . ?
C13D C9D C8D 107.8(15) . . ?
C11D C10D C9D 102.4(12) . . ?
C10D C11D C12D 109.7(14) . . ?
C13D C12D C11D 100.9(17) . . ?
C12D C13D C9D 101.5(17) . . ?
N2F In5 O2F 73.1(5) . . ?
N2F In5 O2E 100.0(6) . . ?
O2F In5 O2E 120.4(5) . . ?
N2F In5 N2E 160.1(7) . . ?
O2F In5 N2E 99.1(6) . . ?
O2E In5 N2E 67.5(6) . . ?
N2F In5 N1E 116.6(6) . . ?
O2F In5 N1E 89.1(5) . . ?
O2E In5 N1E 138.9(6) . . ?
N2E In5 N1E 80.9(7) . . ?
N2F In5 N1F 76.2(7) . . ?
O2F In5 N1F 139.3(6) . . ?
O2E In5 N1F 90.6(5) . . ?
N2E In5 N1F 117.9(7) . . ?
N1E In5 N1F 81.4(6) . . ?
C7E O1E In4 120.4(15) . . ?
C8E O2E In5 117.4(13) . . ?
C1E N1E In5 118.5(11) . . ?
N3E N2E C7E 116.9(15) . . ?
N3E N2E In5 116.3(12) . . ?
C7E N2E In5 125.0(11) . . ?
C8E N3E N2E 109.8(15) . . ?
C8E N3E In4 141.4(12) . . ?
N2E N3E In4 108.1(10) . . ?
N1E C1E C6E 120.2(8) . . ?
N1E C1E C2E 119.8(8) . . ?
C6E C1E C2E 120.0 . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E C7E 112.2(8) . . ?
C1E C2E C7E 126.8(9) . . ?
C2E C3E C4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C1E C6E C5E 120.0 . . ?
O1E C7E N2E 120.4(16) . . ?
O1E C7E C2E 119.9(18) . . ?
N2E C7E C2E 119.7(15) . . ?
N3E C8E O2E 128.3(18) . . ?
N3E C8E C9E 124.4(19) . . ?
O2E C8E C9E 106.8(17) . . ?
C8E C9E C10E 119.9(19) . . ?
C8E C9E C13E 118.5(17) . . ?
C10E C9E C13E 99.5(17) . . ?
C11E C10E C9E 103.4(19) . . ?
C10E C11E C12E 110(2) . . ?
C11E C12E C13E 99.2(17) . . ?
C9E C13E C12E 112.9(16) . . ?
O3F In6 O1A 93.0(6) . . ?
O3F In6 N3A 86.9(6) . . ?
O1A In6 N3A 76.8(5) . . ?
O3F In6 O1F 92.6(7) . . ?
O1A In6 O1F 174.4(7) . . ?
N3A In6 O1F 104.0(6) . . ?
O3F In6 O4F 93.3(7) . . ?
O1A In6 O4F 88.1(6) . . ?
N3A In6 O4F 164.9(5) . . ?
O1F In6 O4F 91.0(7) . . ?
O3F In6 N3F 164.3(5) . . ?
O1A In6 N3F 102.6(5) . . ?
N3A In6 N3F 95.2(3) . . ?
O1F In6 N3F 71.8(6) . . ?
O4F In6 N3F 88.6(4) . . ?
C7F O1F In6 122.8(13) . . ?
C8F O2F In5 120.0(12) . . ?
C1F N1F In5 116.8(11) . . ?
N3F N2F C7F 122.9(15) . . ?
N3F N2F In5 111.3(10) . . ?
C7F N2F In5 118.1(16) . . ?
C8F N3F N2F 121.7(14) . . ?
C8F N3F In6 130.0(10) . . ?
N2F N3F In6 108.2(9) . . ?
N1F C1F C6F 130.9(9) . . ?
N1F C1F C2F 107.8(9) . . ?
C6F C1F C2F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F C7F 125.3(12) . . ?
C1F C2F C7F 113.1(13) . . ?
C2F C3F C4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C1F C6F C5F 120.0 . . ?
N2F C7F C2F 115(2) . . ?
N2F C7F O1F 101(2) . . ?
C2F C7F O1F 106(2) . . ?
O2F C8F N3F 112.8(15) . . ?
O2F C8F C9F 132.2(18) . . ?
N3F C8F C9F 114.9(16) . . ?
C10F C9F C8F 108.5(17) . . ?
C10F C9F C13F 107.5(16) . . ?
C8F C9F C13F 107.5(14) . . ?
C11F C10F C9F 99.5(17) . . ?
C12F C11F C10F 112.6(19) . . ?
C11F C12F C13F 103.0(15) . . ?
C12F C13F C9F 106.8(13) . . ?
O2G In7 O2G 118.8(6) . 7 ?
O2G In7 N2G 89.6(5) . 7 ?
O2G In7 N2G 72.3(5) 7 7 ?
O2G In7 N2G 72.3(5) . . ?
O2G In7 N2G 89.6(5) 7 . ?
N2G In7 N2G 144.6(7) 7 . ?
O2G In7 N1G 141.9(5) . . ?
O2G In7 N1G 87.6(5) 7 . ?
N2G In7 N1G 126.3(5) 7 . ?
N2G In7 N1G 81.6(6) . . ?
O2G In7 N1G 87.6(5) . 7 ?
O2G In7 N1G 141.9(5) 7 7 ?
N2G In7 N1G 81.6(6) 7 7 ?
N2G In7 N1G 126.3(5) . 7 ?
N1G In7 N1G 86.0(9) . 7 ?
C7G O1G In8 118.8(11) . . ?
C8G O2G In7 115.6(11) . . ?
C1G N1G In7 118.6(10) . . ?
N3G N2G C7G 110.7(12) . . ?
N3G N2G In7 119.3(9) . . ?
C7G N2G In7 126.3(11) . . ?
C8G N3G N2G 105.1(11) . . ?
C8G N3G In8 138.8(9) . . ?
N2G N3G In8 114.4(7) . . ?
N1G C1G C2G 115.0(7) . . ?
N1G C1G C6G 124.9(7) . . ?
C2G C1G C6G 120.0 . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G C7G 128.0(8) . . ?
C3G C2G C7G 111.7(8) . . ?
C4G C3G C2G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
O1G C7G N2G 116.8(15) . . ?
O1G C7G C2G 125.3(15) . . ?
N2G C7G C2G 115.4(14) . . ?
O2G C8G N3G 126.5(15) . . ?
O2G C8G C9G 127.0(15) . . ?
N3G C8G C9G 106.5(14) . . ?
C13G C9G C10G 100.2(13) . . ?
C13G C9G C8G 110.0(14) . . ?
C10G C9G C8G 108.9(14) . . ?
C9G C10G C11G 102.7(13) . . ?
C12G C11G C10G 107.5(14) . . ?
C11G C12G C13G 102.0(13) . . ?
C9G C13G C12G 111.4(13) . . ?
O4G In8 O1G 84.8(6) . . ?
O4G In8 O3G 82.5(5) . . ?
O1G In8 O3G 94.9(4) . . ?
O4G In8 N3H 94.5(5) . . ?
O1G In8 N3H 105.2(4) . . ?
O3G In8 N3H 159.4(4) . . ?
O4G In8 O1H 92.9(6) . . ?
O1G In8 O1H 177.3(5) . . ?
O3G In8 O1H 86.2(4) . . ?
N3H In8 O1H 73.5(4) . . ?
O4G In8 N3G 158.7(5) . . ?
O1G In8 N3G 75.6(4) . . ?
O3G In8 N3G 90.8(4) . . ?
N3H In8 N3G 98.6(3) . . ?
O1H In8 N3G 106.8(4) . . ?
C7H O1H In8 115.8(11) . . ?
C8H O2H In9 114.1(10) . . ?
C1H N1H In9 113.4(9) . . ?
C7H N2H N3H 111.6(13) . . ?
C7H N2H In9 126.8(12) . . ?
N3H N2H In9 121.1(8) . . ?
C8H N3H N2H 106.8(11) . . ?
C8H N3H In8 134.9(9) . . ?
N2H N3H In8 118.3(7) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H N1H 123.8(6) . . ?
C6H C1H N1H 115.9(6) . . ?
C1H C2H C3H 120.0 . . ?
C1H C2H C7H 123.6(9) . . ?
C3H C2H C7H 116.4(9) . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
O1H C7H N2H 120.0(16) . . ?
O1H C7H C2H 116.8(15) . . ?
N2H C7H C2H 123.1(17) . . ?
N3H C8H O2H 126.4(14) . . ?
N3H C8H C9H 122.0(15) . . ?
O2H C8H C9H 111.4(13) . . ?
C8H C9H C13H 113.8(14) . . ?
C8H C9H C10H 114.4(13) . . ?
C13H C9H C10H 101.0(12) . . ?
C11H C10H C9H 114.5(17) . . ?
C12H C11H C10H 96(2) . . ?
C11H C12H C13H 117(2) . . ?
C12H C13H C9H 104.3(17) . . ?
O2I In9 N1H 85.8(5) . . ?
O2I In9 N2H 94.8(5) . . ?
N1H In9 N2H 86.0(6) . . ?
O2I In9 O2H 119.3(5) . . ?
N1H In9 O2H 146.7(6) . . ?
N2H In9 O2H 71.4(5) . . ?
O2I In9 N2I 73.7(5) . . ?
N1H In9 N2I 113.0(6) . . ?
N2H In9 N2I 156.3(5) . . ?
O2H In9 N2I 95.9(5) . . ?
O2I In9 N1I 141.7(5) . . ?
N1H In9 N1I 81.0(5) . . ?
N2H In9 N1I 119.8(5) . . ?
O2H In9 N1I 89.3(5) . . ?
N2I In9 N1I 78.7(5) . . ?
C7I O1I In10 118.1(12) . . ?
C8I O2I In9 112.9(9) . . ?
C1I N1I In9 114.6(9) . . ?
C7I N2I N3I 120.9(15) . . ?
C7I N2I In9 127.5(14) . . ?
N3I N2I In9 110.5(8) . . ?
C8I N3I N2I 121.9(12) . . ?
C8I N3I In10 128.3(10) . . ?
N2I N3I In10 108.1(7) . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I N1I 125.9(6) . . ?
C6I C1I N1I 114.0(6) . . ?
C3I C2I C1I 120.0 . . ?
C3I C2I C7I 126.6(10) . . ?
C1I C2I C7I 112.6(10) . . ?
C2I C3I C4I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
N2I C7I O1I 118.4(19) . . ?
N2I C7I C2I 127.5(19) . . ?
O1I C7I C2I 112.2(17) . . ?
N3I C8I O2I 120.2(14) . . ?
N3I C8I C9I 125.2(15) . . ?
O2I C8I C9I 114.6(14) . . ?
C10I C9I C13I 106.8(11) . . ?
C10I C9I C8I 114.7(12) . . ?
C13I C9I C8I 107.8(12) . . ?
C11I C10I C9I 106.3(13) . . ?
C10I C11I C12I 105.9(15) . . ?
C11I C12I C13I 108.5(18) . . ?
C12I C13I C9I 99.7(13) . . ?
O3I In10 O3I 85.1(9) . 7 ?
O3I In10 O1I 86.1(6) . 7 ?
O3I In10 O1I 95.3(6) 7 7 ?
O3I In10 O1I 95.3(6) . . ?
O3I In10 O1I 86.1(6) 7 . ?
O1I In10 O1I 178.1(7) 7 . ?
O3I In10 N3I 92.5(5) . . ?
O3I In10 N3I 158.1(5) 7 . ?
O1I In10 N3I 106.3(4) 7 . ?
O1I In10 N3I 72.5(4) . . ?
O3I In10 N3I 158.1(5) . 7 ?
O3I In10 N3I 92.5(5) 7 7 ?
O1I In10 N3I 72.5(4) 7 7 ?
O1I In10 N3I 106.3(4) . 7 ?
N3I In10 N3I 97.4(3) . 7 ?
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 O2B 2.132(11) . ?
In1 N1B 2.140(16) . ?
In1 O2A 2.167(13) . ?
In1 N2B 2.173(19) . ?
In1 N2A 2.218(19) . ?
In1 N1A 2.220(15) . ?
O1A C7A 1.19(2) . ?
O1A In6 2.133(13) . ?
O2A C8A 1.26(2) . ?
N1A C1A 1.391(15) . ?
N2A N3A 1.421(18) . ?
N2A C7A 1.52(2) . ?
N3A C8A 1.27(2) . ?
N3A In6 2.163(8) . ?
C1A C6A 1.3899 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3899 . ?
C2A C7A 1.54(2) . ?
C3A C4A 1.3901 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C8A C9A 1.46(3) . ?
C9A C13A 1.550(14) . ?
C9A C10A 1.567(14) . ?
C10A C11A 1.544(14) . ?
C11A C12A 1.520(14) . ?
C12A C13A 1.522(13) . ?
In2 O1C 2.048(13) . ?
In2 N3B 2.084(13) . ?
In2 O3B 2.154(14) . ?
In2 O1B 2.239(15) . ?
In2 O4B 2.277(18) . ?
In2 N3C 2.292(8) . ?
O1B C7B 1.45(3) . ?
O2B C8B 1.28(2) . ?
N1B C1B 1.415(13) . ?
N2B C7B 1.19(3) . ?
N2B N3B 1.391(15) . ?
N3B C8B 1.45(2) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C7B 1.45(3) . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3899 . ?
C8B C9B 1.49(3) . ?
C9B C10B 1.518(13) . ?
C9B C13B 1.539(13) . ?
C10B C11B 1.548(15) . ?
C11B C12B 1.543(15) . ?
C12B C13B 1.536(13) . ?
In3 O2C 2.105(11) . ?
In3 O2D 2.108(11) . ?
In3 N2C 2.138(14) . ?
In3 N1C 2.180(16) . ?
In3 N2D 2.213(14) . ?
In3 N1D 2.295(12) . ?
O1C C7C 1.34(3) . ?
O2C C8C 1.38(2) . ?
N1C C1C 1.610(19) . ?
N2C N3C 1.414(14) . ?
N2C C7C 1.53(3) . ?
N3C C8C 1.247(18) . ?
C1C C2C 1.3899 . ?
C1C C6C 1.3902 . ?
C2C C3C 1.3899 . ?
C2C C7C 1.43(3) . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3899 . ?
C8C C9C 1.51(2) . ?
C9C C10C 1.536(13) . ?
C9C C13C 1.549(13) . ?
C10C C11C 1.506(13) . ?
C11C C12C 1.530(13) . ?
C12C C13C 1.512(13) . ?
In4 N3D 2.093(8) . ?
In4 O4D 2.095(16) . ?
In4 O1D 2.144(12) . ?
In4 O1E 2.190(16) . ?
In4 N3E 2.276(10) . ?
In4 O3D 2.286(19) . ?
O1D C7D 1.22(2) . ?
O2D C8D 1.21(2) . ?
N1D C1D 1.372(14) . ?
N2D C7D 1.31(2) . ?
N2D N3D 1.360(14) . ?
N3D C8D 1.49(2) . ?
C1D C2D 1.3899 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D C7D 1.393(19) . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3901 . ?
C8D C9D 1.62(3) . ?
C9D C10D 1.552(13) . ?
C9D C13D 1.553(13) . ?
C10D C11D 1.539(12) . ?
C11D C12D 1.550(15) . ?
C12D C13D 1.547(15) . ?
In5 N2F 2.065(19) . ?
In5 O2F 2.106(12) . ?
In5 O2E 2.168(13) . ?
In5 N2E 2.17(2) . ?
In5 N1E 2.192(17) . ?
In5 N1F 2.221(15) . ?
O1E C7E 1.13(2) . ?
O2E C8E 1.20(2) . ?
N1E C1E 1.376(18) . ?
N2E N3E 1.430(14) . ?
N2E C7E 1.44(2) . ?
N3E C8E 1.141(18) . ?
C1E C6E 1.3899 . ?
C1E C2E 1.3900 . ?
C2E C3E 1.3899 . ?
C2E C7E 1.533(15) . ?
C3E C4E 1.3899 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C8E C9E 1.48(2) . ?
C9E C10E 1.550(14) . ?
C9E C13E 1.552(14) . ?
C10E C11E 1.529(15) . ?
C11E C12E 1.539(15) . ?
C12E C13E 1.562(13) . ?
In6 O3F 2.126(19) . ?
In6 O1F 2.185(19) . ?
In6 O4F 2.296(19) . ?
In6 N3F 2.361(10) . ?
O1F C7F 1.48(2) . ?
O2F C8F 1.23(2) . ?
N1F C1F 1.365(17) . ?
N2F N3F 1.378(16) . ?
N2F C7F 1.46(2) . ?
N3F C8F 1.28(2) . ?
C1F C6F 1.3899 . ?
C1F C2F 1.3900 . ?
C2F C3F 1.3899 . ?
C2F C7F 1.47(2) . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C8F C9F 1.538(16) . ?
C9F C10F 1.535(14) . ?
C9F C13F 1.578(13) . ?
C10F C11F 1.529(14) . ?
C11F C12F 1.526(14) . ?
C12F C13F 1.540(13) . ?
In7 O2G 2.114(10) . ?
In7 O2G 2.114(10) 7 ?
In7 N2G 2.136(14) 7 ?
In7 N2G 2.136(14) . ?
In7 N1G 2.227(15) . ?
In7 N1G 2.227(15) 7 ?
O1G C7G 1.33(2) . ?
O1G In8 2.068(11) . ?
O2G C8G 1.226(19) . ?
N1G C1G 1.387(16) . ?
N2G N3G 1.394(15) . ?
N2G C7G 1.49(2) . ?
N3G C8G 1.388(18) . ?
N3G In8 2.184(8) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3901 . ?
C2G C3G 1.3900 . ?
C2G C7G 1.50(2) . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C8G C9G 1.57(2) . ?
C9G C13G 1.542(13) . ?
C9G C10G 1.563(13) . ?
C10G C11G 1.573(13) . ?
C11G C12G 1.524(14) . ?
C12G C13G 1.564(13) . ?
O3G In8 2.146(12) . ?
O4G In8 2.041(16) . ?
In8 N3H 2.153(8) . ?
In8 O1H 2.168(11) . ?
O1H C7H 1.35(2) . ?
O2H C8H 1.35(2) . ?
O2H In9 2.127(11) . ?
N1H C1H 1.560(16) . ?
N1H In9 2.113(14) . ?
N2H C7H 1.38(2) . ?
N2H N3H 1.421(14) . ?
N2H In9 2.122(13) . ?
N3H C8H 1.249(17) . ?
C1H C2H 1.3899 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C2H C7H 1.46(2) . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3903 . ?
C5H C6H 1.3899 . ?
C8H C9H 1.48(2) . ?
C9H C13H 1.551(13) . ?
C9H C10H 1.571(13) . ?
C10H C11H 1.544(14) . ?
C11H C12H 1.518(15) . ?
C12H C13H 1.530(14) . ?
In9 O2I 2.112(11) . ?
In9 N2I 2.170(14) . ?
In9 N1I 2.185(13) . ?
O1I C7I 1.33(2) . ?
O1I In10 2.134(13) . ?
O2I C8I 1.36(2) . ?
N1I C1I 1.482(15) . ?
N2I C7I 1.32(2) . ?
N2I N3I 1.347(15) . ?
N3I C8I 1.168(17) . ?
N3I In10 2.349(8) . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3901 . ?
C2I C3I 1.3899 . ?
C2I C7I 1.47(2) . ?
C3I C4I 1.3899 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C8I C9I 1.56(2) . ?
C9I C10I 1.549(13) . ?
C9I C13I 1.554(12) . ?
C10I C11I 1.511(13) . ?
C11I C12I 1.542(15) . ?
C12I C13I 1.545(14) . ?
O3I In10 2.100(18) . ?
In10 O3I 2.100(18) 7 ?
In10 O1I 2.134(13) 7 ?
In10 N3I 2.349(8) 7 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 2410 955 ' '
2 0.500 0.000 0.003 2273 909 ' '
3 0.694 0.069 0.245 7 2 ' '
4 0.306 0.069 0.745 7 2 ' '
5 0.743 0.245 0.416 65 12 ' '
6 0.257 0.245 0.916 65 12 ' '
7 0.245 0.245 0.250 65 11 ' '
8 0.755 0.245 0.750 65 11 ' '
9 0.755 0.257 0.084 65 12 ' '
10 0.245 0.257 0.584 65 12 ' '
11 0.497 0.244 0.037 36 26 ' '
12 0.503 0.244 0.537 36 26 ' '
13 0.500 0.500 0.328 2166 909 ' '
14 0.000 0.500 0.124 2275 912 ' '
15 0.931 0.306 0.255 7 2 ' '
16 0.069 0.306 0.755 7 2 ' '
17 0.244 0.496 0.463 36 26 ' '
18 0.756 0.497 0.963 35 25 ' '
19 0.756 0.503 0.463 35 25 ' '
20 0.244 0.503 0.963 35 25 ' '
21 0.245 0.743 0.084 65 12 ' '
22 0.069 0.694 0.255 7 2 ' '
23 0.257 0.755 0.416 65 12 ' '
24 0.755 0.743 0.584 65 12 ' '
25 0.931 0.694 0.755 7 2 ' '
26 0.743 0.755 0.916 65 12 ' '
27 0.755 0.755 0.250 65 11 ' '
28 0.245 0.755 0.750 65 11 ' '
29 0.503 0.755 0.037 35 25 ' '
30 0.497 0.755 0.537 35 25 ' '
31 0.306 0.931 0.245 7 2 ' '
32 0.694 0.931 0.745 7 2 ' '
