#------------------------------------------------------------------------------
#$Date: 2018-09-15 16:37:05 +0300 (Sat, 15 Sep 2018) $
#$Revision: 210999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/72/7117226.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_7117226
loop_
_publ_author_name
'Song, Bai-Qiao'
'Wang, Xin-Long'
'Zhang, Yu-Teng'
'Wu, Xue-Song'
'Liu, Hong-Sheng'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Periodic tiling of triangular and square nanotubes in a cationic
 metal-organic framework for selective anion exchange
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              9515
_journal_page_last               9518
_journal_paper_doi               10.1039/c5cc02639c
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C85 H60 In5 N10 O25, 5(NO3), 33(H2O), 14(DMF)'
_chemical_formula_sum            'C127 H224 In5 N29 O87'
_chemical_formula_weight         4123.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3713(11)
_cell_length_b                   37.512(3)
_cell_length_c                   38.979(3)
_cell_measurement_temperature    293(2)
_cell_volume                     21684(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            98836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         36527
_refine_ls_number_restraints     963
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                19505
_reflns_number_total             36527
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc02639c2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7117226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1437(4) -0.59775(16) -0.78695(18) 0.0685(19) Uani 1 1 d . . .
C9 C 0.5120(5) -0.40245(16) -0.23052(14) 0.0596(17) Uani 1 1 d . . .
C2 C 0.1117(5) -0.56609(18) -0.7721(2) 0.092(2) Uani 1 1 d . F .
C3 C 0.0245(6) -0.5555(2) -0.7822(3) 0.153(4) Uani 1 1 d U . .
H3 H -0.0154 -0.5671 -0.8009 0.184 Uiso 1 1 calc R . .
C4 C -0.0074(7) -0.5271(2) -0.7648(3) 0.181(4) Uani 1 1 d U F .
H4 H -0.0677 -0.5243 -0.7651 0.218 Uiso 1 1 calc R . .
C5 C 0.0590(7) -0.5041(2) -0.7476(3) 0.150(4) Uani 1 1 d U . .
C6 C 0.1444(7) -0.5128(2) -0.7364(3) 0.154(4) Uani 1 1 d . F .
H6 H 0.1855 -0.4988 -0.7202 0.185 Uiso 1 1 calc R . .
C7 C 0.1703(5) -0.5443(2) -0.75013(19) 0.106(3) Uani 1 1 d . . .
H7 H 0.2311 -0.5505 -0.7438 0.128 Uiso 1 1 calc R F .
C11 C 0.0646(7) -0.3795(2) -0.7068(3) 0.152(4) Uani 1 1 d U . .
C12 C 0.0088(7) -0.3568(2) -0.6943(3) 0.174(5) Uani 1 1 d . F .
H12 H -0.0463 -0.3639 -0.6909 0.209 Uiso 1 1 calc R . .
C13 C 0.0419(6) -0.3231(2) -0.6873(3) 0.150(4) Uani 1 1 d . . .
H13 H 0.0075 -0.3072 -0.6780 0.179 Uiso 1 1 calc R F .
C14 C 0.1201(5) -0.31026(16) -0.6926(2) 0.085(2) Uani 1 1 d . F .
C15 C 0.1671(6) -0.3338(2) -0.7070(2) 0.135(3) Uani 1 1 d . . .
H15 H 0.2192 -0.3255 -0.7122 0.162 Uiso 1 1 calc R F .
C16 C 0.1445(7) -0.3686(2) -0.7146(3) 0.189(5) Uani 1 1 d U F .
H16 H 0.1795 -0.3839 -0.7242 0.227 Uiso 1 1 calc R . .
C17 C 0.1513(5) -0.27409(15) -0.68338(15) 0.0582(16) Uani 1 1 d . . .
C18 C 0.2306(4) 0.11155(15) -0.36928(15) 0.0616(17) Uani 1 1 d . . .
C19 C 0.2471(4) 0.08917(16) -0.39757(15) 0.0677(19) Uani 1 1 d . . .
C20 C 0.1830(4) 0.08135(18) -0.42781(16) 0.091(2) Uani 1 1 d . . .
H20 H 0.1257 0.0911 -0.4314 0.109 Uiso 1 1 calc R . .
C21 C 0.2015(5) 0.0587(2) -0.45396(18) 0.109(3) Uani 1 1 d . . .
H21 H 0.1567 0.0531 -0.4744 0.130 Uiso 1 1 calc R . .
C22 C 0.2835(6) 0.0456(2) -0.4487(2) 0.109(3) Uani 1 1 d . . .
C23 C 0.3509(5) 0.0513(2) -0.4196(2) 0.133(4) Uani 1 1 d . . .
H23 H 0.4074 0.0410 -0.4166 0.160 Uiso 1 1 calc R . .
C24 C 0.3313(5) 0.0742(2) -0.39331(18) 0.107(3) Uani 1 1 d . . .
H24 H 0.3765 0.0792 -0.3728 0.129 Uiso 1 1 calc R A .
C25 C 0.1117(5) -0.13049(16) -0.60802(14) 0.0587(17) Uani 1 1 d . . .
C26 C 0.1555(4) -0.10025(18) -0.58486(16) 0.081(2) Uani 1 1 d . . .
C27 C 0.1060(5) -0.07323(19) -0.57623(19) 0.108(3) Uani 1 1 d . . .
H27 H 0.0438 -0.0733 -0.5856 0.130 Uiso 1 1 calc R . .
C28 C 0.1453(6) -0.0459(2) -0.5541(2) 0.122(3) Uani 1 1 d . . .
H28 H 0.1103 -0.0278 -0.5483 0.146 Uiso 1 1 calc R . .
C29 C 0.2357(6) -0.0459(2) -0.5408(2) 0.113(3) Uani 1 1 d . . .
C30 C 0.2909(5) -0.0716(2) -0.5494(2) 0.144(4) Uani 1 1 d . . .
H30 H 0.3533 -0.0703 -0.5412 0.173 Uiso 1 1 calc R . .
C31A C 0.2396(14) -0.0085(7) -0.4866(6) 0.078(8) Uani 0.50 1 d PDU A 1
H31A H 0.1893 -0.0167 -0.4799 0.093 Uiso 0.50 1 calc PR A 1
N4A N 0.299(2) 0.0178(9) -0.4715(9) 0.121(13) Uani 0.50 1 d PDU A 1
C33A C 0.3835(15) 0.0146(6) -0.4787(5) 0.141(6) Uani 0.50 1 d PDU A 1
H33A H 0.4377 0.0252 -0.4668 0.169 Uiso 0.50 1 calc PR A 1
C32A C 0.3668(15) -0.0080(5) -0.5080(5) 0.143(6) Uani 0.50 1 d PDU A 1
H32A H 0.4071 -0.0144 -0.5210 0.171 Uiso 0.50 1 calc PR A 1
N3A N 0.273(3) -0.0197(17) -0.5141(18) 0.129(6) Uani 0.50 1 d PDU A 1
C31B C 0.2400(17) 0.0018(7) -0.4988(5) 0.083(8) Uani 0.50 1 d PDU A 2
H31B H 0.1812 -0.0014 -0.4973 0.099 Uiso 0.50 1 calc PR A 2
N4B N 0.3005(17) 0.0269(9) -0.4822(7) 0.084(8) Uani 0.50 1 d PDU A 2
C33B C 0.3699(15) 0.0323(5) -0.4984(5) 0.137(6) Uani 0.50 1 d PDU A 2
H33B H 0.4159 0.0491 -0.4924 0.164 Uiso 0.50 1 calc PR A 2
C32B C 0.3552(14) 0.0067(6) -0.5259(5) 0.147(6) Uani 0.50 1 d PDU A 2
H32B H 0.3825 0.0052 -0.5445 0.176 Uiso 0.50 1 calc PR A 2
N3B N 0.285(3) -0.0174(16) -0.5182(18) 0.126(5) Uani 0.50 1 d PDU A 2
C34A C 0.3947(17) -0.2305(8) -0.5686(5) 0.058(7) Uani 0.50 1 d PDU B 1
C35A C 0.4873(19) -0.2359(15) -0.5611(6) 0.103(12) Uani 0.50 1 d PDU B 1
H35A H 0.5158 -0.2348 -0.5793 0.123 Uiso 0.50 1 calc PR B 1
C36A C 0.5379(18) -0.2429(19) -0.5265(7) 0.152(18) Uani 0.50 1 d PDU B 1
H36A H 0.5991 -0.2481 -0.5215 0.183 Uiso 0.50 1 calc PR B 1
C37A C 0.496(2) -0.2418(11) -0.5012(6) 0.137(14) Uani 0.50 1 d PDU B 1
C38A C 0.411(2) -0.2281(7) -0.5043(6) 0.142(11) Uani 0.50 1 d PDU B 1
H38A H 0.3902 -0.2212 -0.4850 0.170 Uiso 0.50 1 calc PR B 1
C39A C 0.3592(18) -0.2258(6) -0.5405(7) 0.120(10) Uani 0.50 1 d PDU B 1
H39A H 0.2980 -0.2207 -0.5450 0.143 Uiso 0.50 1 calc PR B 1
C34B C 0.381(2) -0.2425(9) -0.5752(6) 0.088(11) Uani 0.50 1 d PDU B 2
C35B C 0.473(2) -0.2443(16) -0.5706(7) 0.112(13) Uani 0.50 1 d PDU B 2
H35B H 0.4962 -0.2384 -0.5897 0.134 Uiso 0.50 1 calc PR B 2
C36B C 0.5328(18) -0.2547(18) -0.5389(7) 0.143(18) Uani 0.50 1 d PDU B 2
H36B H 0.5941 -0.2573 -0.5368 0.172 Uiso 0.50 1 calc PR B 2
C37B C 0.4989(18) -0.2606(11) -0.5117(6) 0.148(14) Uani 0.50 1 d PDU B 2
C38B C 0.4146(17) -0.2501(9) -0.5099(6) 0.143(13) Uani 0.50 1 d PDU B 2
H38B H 0.3989 -0.2460 -0.4888 0.172 Uiso 0.50 1 calc PR B 2
C39B C 0.3540(14) -0.2461(7) -0.5445(6) 0.121(11) Uani 0.50 1 d PDU B 2
H39B H 0.2925 -0.2459 -0.5463 0.145 Uiso 0.50 1 calc PR B 2
C41 C 0.4489(4) -0.24017(16) -0.21739(16) 0.0627(17) Uani 1 1 d . . .
C42A C 0.482(5) -0.2050(5) -0.226(3) 0.127(4) Uani 0.50 1 d PDU C 1
C43A C 0.447(2) -0.1753(6) -0.2122(10) 0.141(4) Uani 0.50 1 d PDU C 1
H43A H 0.4071 -0.1791 -0.1985 0.169 Uiso 0.50 1 calc PR C 1
C44A C 0.4692(15) -0.1403(5) -0.2183(8) 0.141(4) Uani 0.50 1 d PDU C 1
H44A H 0.4294 -0.1215 -0.2191 0.169 Uiso 0.50 1 calc PR C 1
C85A C 0.5560(16) -0.1354(5) -0.2231(6) 0.145(4) Uani 0.50 1 d PDU C 1
C46A C 0.6003(14) -0.1630(5) -0.2361(6) 0.154(4) Uani 0.50 1 d PDU C 1
H46A H 0.6474 -0.1588 -0.2464 0.185 Uiso 0.50 1 calc PR C 1
C47A C 0.5661(14) -0.1992(4) -0.2321(6) 0.141(4) Uani 0.50 1 d PDU C 1
H47A H 0.6017 -0.2188 -0.2339 0.169 Uiso 0.50 1 calc PR C 1
C42B C 0.487(5) -0.2060(5) -0.223(3) 0.128(4) Uani 0.50 1 d PDU C 2
C43B C 0.451(2) -0.1726(6) -0.2194(10) 0.140(4) Uani 0.50 1 d PDU C 2
H43B H 0.3912 -0.1712 -0.2183 0.168 Uiso 0.50 1 calc PR C 2
C44B C 0.4997(15) -0.1412(6) -0.2175(9) 0.143(4) Uani 0.50 1 d PDU C 2
H44B H 0.5020 -0.1232 -0.2008 0.172 Uiso 0.50 1 calc PR C 2
C85B C 0.5457(16) -0.1402(4) -0.2447(7) 0.146(4) Uani 0.50 1 d PDU C 2
C46B C 0.5709(14) -0.1720(4) -0.2583(6) 0.151(4) Uani 0.50 1 d PDU C 2
H46B H 0.6083 -0.1717 -0.2736 0.182 Uiso 0.50 1 calc PR C 2
C47B C 0.5375(13) -0.2053(4) -0.2483(6) 0.140(4) Uani 0.50 1 d PDU C 2
H47B H 0.5495 -0.2265 -0.2586 0.168 Uiso 0.50 1 calc PR C 2
C51A C 0.5210(14) -0.5014(6) -0.2484(6) 0.128(9) Uani 0.50 1 d PDU D 1
H51A H 0.5617 -0.5179 -0.2531 0.154 Uiso 0.50 1 calc PR D 1
C52A C 0.5423(18) -0.4668(6) -0.2432(9) 0.110(13) Uani 0.50 1 d PDU D 1
H52A H 0.5998 -0.4593 -0.2434 0.132 Uiso 0.50 1 calc PR D 1
C53B C 0.482(2) -0.4422(5) -0.2377(14) 0.066(12) Uani 0.50 1 d PDU D 1
C54B C 0.394(2) -0.4501(7) -0.2439(8) 0.132(14) Uani 0.50 1 d PDU D 1
H54B H 0.3513 -0.4321 -0.2465 0.158 Uiso 0.50 1 calc PR D 1
C55B C 0.3686(17) -0.4860(7) -0.2463(10) 0.152(16) Uani 0.50 1 d PDU D 1
H55B H 0.3095 -0.4928 -0.2478 0.183 Uiso 0.50 1 calc PR D 1
C99B C 0.4363(17) -0.5116(6) -0.2465(7) 0.134(11) Uani 0.50 1 d PDU . 1
C51B C 0.5511(17) -0.5011(5) -0.2257(6) 0.117(9) Uani 0.50 1 d PDU D 2
H51B H 0.5975 -0.5170 -0.2260 0.140 Uiso 0.50 1 calc PR D 2
C52B C 0.5612(18) -0.4657(6) -0.2274(9) 0.091(9) Uani 0.50 1 d PDU D 2
H52B H 0.6168 -0.4571 -0.2289 0.110 Uiso 0.50 1 calc PR D 2
C53A C 0.495(2) -0.4413(7) -0.2271(15) 0.071(11) Uani 0.50 1 d PDU D 2
C54A C 0.415(2) -0.4516(7) -0.2243(7) 0.102(10) Uani 0.50 1 d PDU D 2
H54A H 0.3717 -0.4349 -0.2221 0.122 Uiso 0.50 1 calc PR D 2
C55A C 0.3963(19) -0.4882(9) -0.2248(10) 0.165(16) Uani 0.50 1 d PDU D 2
H55A H 0.3385 -0.4963 -0.2259 0.199 Uiso 0.50 1 calc PR D 2
C99A C 0.468(2) -0.5125(6) -0.2236(8) 0.131(11) Uani 0.50 1 d PDU . 2
C56 C 0.3294(5) -0.22701(16) -0.60638(15) 0.0588(17) Uani 1 1 d . . .
C57 C 0.2695(4) -0.30345(16) -0.27019(13) 0.0518(15) Uani 1 1 d . . .
C58 C 0.2061(4) -0.30060(19) -0.30567(13) 0.0743(18) Uani 1 1 d U . .
C59 C 0.1227(4) -0.2902(2) -0.31035(15) 0.098(2) Uani 1 1 d U . .
H59 H 0.1025 -0.2859 -0.2902 0.118 Uiso 1 1 calc R . .
C60 C 0.0609(5) -0.2850(3) -0.34407(19) 0.142(4) Uani 1 1 d . . .
H60 H 0.0023 -0.2769 -0.3467 0.171 Uiso 1 1 calc R . .
C61 C 0.0940(5) -0.2927(2) -0.37217(16) 0.103(3) Uani 1 1 d . E .
C62 C 0.1745(5) -0.3057(2) -0.36940(16) 0.105(3) Uani 1 1 d . . .
H62 H 0.1932 -0.3118 -0.3895 0.125 Uiso 1 1 calc R . .
C63 C 0.2311(4) -0.3101(2) -0.33546(15) 0.093(2) Uani 1 1 d . . .
H63 H 0.2880 -0.3199 -0.3330 0.111 Uiso 1 1 calc R . .
C64A C -0.060(4) -0.2851(15) -0.4134(10) 0.167(15) Uani 0.50 1 d PU E 1
H64A H -0.0960 -0.2886 -0.3977 0.200 Uiso 0.50 1 calc PR E 1
C65A C -0.087(3) -0.2769(12) -0.4512(11) 0.167(15) Uani 0.50 1 d PU E 1
H65A H -0.1458 -0.2747 -0.4651 0.201 Uiso 0.50 1 calc PR E 1
C64B C -0.064(4) -0.3015(15) -0.4214(10) 0.165(15) Uani 0.50 1 d PU E 2
H64B H -0.0943 -0.3135 -0.4071 0.198 Uiso 0.50 1 calc PR E 2
C65B C -0.098(3) -0.2958(12) -0.4545(12) 0.166(15) Uani 0.50 1 d PU E 2
H65B H -0.1537 -0.3025 -0.4695 0.199 Uiso 0.50 1 calc PR E 2
C66 C 0.0618(5) -0.2739(2) -0.43428(16) 0.123(3) Uani 1 1 d . E .
H66 H 0.1203 -0.2674 -0.4340 0.147 Uiso 1 1 calc R . .
C67 C -0.0133(5) -0.2586(2) -0.49714(16) 0.101(3) Uani 1 1 d . E .
C68 C -0.0890(5) -0.2447(3) -0.51823(18) 0.155(4) Uani 1 1 d . . .
H68 H -0.1423 -0.2441 -0.5112 0.186 Uiso 1 1 calc R . .
C69 C -0.0849(5) -0.2309(3) -0.55116(18) 0.136(4) Uani 1 1 d . . .
H69 H -0.1359 -0.2205 -0.5660 0.163 Uiso 1 1 calc R . .
C71 C 0.0662(4) -0.24914(19) -0.54079(15) 0.088(2) Uani 1 1 d . . .
H71 H 0.1196 -0.2498 -0.5477 0.106 Uiso 1 1 calc R . .
C72 C 0.0622(5) -0.2652(2) -0.50874(17) 0.116(3) Uani 1 1 d . . .
H72 H 0.1086 -0.2796 -0.4959 0.139 Uiso 1 1 calc R . .
C73 C -0.0034(4) -0.21524(17) -0.59614(13) 0.0571(16) Uani 1 1 d . . .
C74 C 0.2473(5) -0.1002(2) -0.57124(19) 0.123(3) Uani 1 1 d . . .
H74 H 0.2814 -0.1190 -0.5763 0.147 Uiso 1 1 calc R A .
C75 C 0.5934(4) -0.32307(18) -0.27989(14) 0.0639(17) Uani 1 1 d U . .
C76A C 0.5958(13) -0.3026(6) -0.3140(5) 0.093(3) Uani 0.50 1 d PDU B 1
C77A C 0.5207(12) -0.2890(5) -0.3346(4) 0.108(3) Uani 0.50 1 d PDU B 1
H77A H 0.4684 -0.2896 -0.3269 0.130 Uiso 0.50 1 calc PR B 1
C78A C 0.5173(11) -0.2733(5) -0.3687(4) 0.119(4) Uani 0.50 1 d PDU B 1
H78A H 0.4631 -0.2690 -0.3856 0.143 Uiso 0.50 1 calc PR B 1
C81A C 0.5955(11) -0.2654(5) -0.3742(4) 0.127(4) Uani 0.50 1 d PDU B 1
C97A C 0.6773(10) -0.2802(5) -0.3542(4) 0.126(4) Uani 0.50 1 d PDU B 1
H97A H 0.7293 -0.2806 -0.3622 0.151 Uiso 0.50 1 calc PR B 1
C80A C 0.6741(12) -0.2948(5) -0.3205(4) 0.109(4) Uani 0.50 1 d PDU B 1
H80A H 0.7274 -0.2987 -0.3030 0.131 Uiso 0.50 1 calc PR B 1
C76B C 0.5931(13) -0.3140(6) -0.3163(5) 0.094(3) Uani 0.50 1 d PDU B 2
C77B C 0.5155(12) -0.3093(5) -0.3410(4) 0.107(4) Uani 0.50 1 d PDU B 2
H77B H 0.4623 -0.3125 -0.3343 0.128 Uiso 0.50 1 calc PR B 2
C78B C 0.5087(11) -0.2998(5) -0.3769(4) 0.121(4) Uani 0.50 1 d PDU B 2
H78B H 0.4541 -0.2967 -0.3940 0.145 Uiso 0.50 1 calc PR B 2
C81B C 0.5906(11) -0.2958(6) -0.3837(4) 0.127(4) Uani 0.50 1 d PDU B 2
C97B C 0.6705(10) -0.3115(5) -0.3628(4) 0.126(4) Uani 0.50 1 d PDU B 2
H97B H 0.7181 -0.3190 -0.3716 0.152 Uiso 0.50 1 calc PR B 2
C80B C 0.6687(13) -0.3144(5) -0.3262(4) 0.113(4) Uani 0.50 1 d PDU B 2
H80B H 0.7231 -0.3167 -0.3088 0.136 Uiso 0.50 1 calc PR B 2
C79 C -0.0074(4) -0.23257(18) -0.56179(13) 0.0703(19) Uani 1 1 d . . .
In1 In 0.46553(2) -0.323884(9) -0.227291(8) 0.03963(10) Uani 1 1 d . . .
In2 In 0.30624(3) -0.219143(9) -0.688129(9) 0.04445(11) Uani 1 1 d . . .
In3 In 0.12917(2) -0.202483(9) -0.645380(8) 0.04146(11) Uani 1 1 d . . .
In4 In -0.08152(3) -0.157476(10) -0.652549(9) 0.04602(11) Uani 1 1 d . . .
In5 In 0.69367(2) -0.355678(9) -0.207695(8) 0.04220(11) Uani 1 1 d . . .
N5 N 0.0323(4) -0.2864(2) -0.40745(15) 0.126(3) Uani 1 1 d . . .
N8 N -0.0145(5) -0.2729(2) -0.46267(15) 0.143(3) Uani 1 1 d . . .
O1 O 0.6675(2) -0.33034(10) -0.25927(8) 0.0649(11) Uani 1 1 d . C .
O2 O 0.5192(3) -0.32485(10) -0.27324(8) 0.0622(11) Uani 1 1 d . C .
O3 O 0.5949(2) -0.32532(8) -0.19351(7) 0.0496(9) Uani 1 1 d . C .
O4 O 0.4748(3) -0.26635(9) -0.23172(10) 0.0692(12) Uani 1 1 d . C .
O5 O 0.3956(3) -0.24064(9) -0.19847(11) 0.0766(13) Uani 1 1 d . . .
O6 O 0.4001(2) -0.32129(8) -0.18700(7) 0.0408(8) Uani 1 1 d . . .
O7 O 0.3397(3) -0.32154(11) -0.26730(8) 0.0621(11) Uani 1 1 d . C .
O8 O 0.2498(2) -0.28582(10) -0.24539(9) 0.0647(11) Uani 1 1 d . . .
O9 O 0.2037(2) -0.18667(8) -0.68072(7) 0.0446(9) Uani 1 1 d . B .
O10 O 0.3633(2) -0.22876(10) -0.63198(9) 0.0667(12) Uani 1 1 d . B .
O11 O 0.2494(3) -0.22258(11) -0.60783(8) 0.0711(12) Uani 1 1 d . B .
O12 O 0.1609(3) -0.15342(11) -0.61603(9) 0.0744(13) Uani 1 1 d . B .
O13 O 0.0062(2) -0.18454(8) -0.67649(7) 0.0463(9) Uani 1 1 d . B .
O14 O 0.0273(3) -0.13034(12) -0.61674(10) 0.0903(15) Uani 1 1 d . B .
O15 O 0.1577(3) 0.12807(13) -0.37723(10) 0.0892(15) Uani 1 1 d . . .
O16 O 0.2883(2) 0.11350(10) -0.34101(9) 0.0647(11) Uani 1 1 d . . .
O17 O -0.1994(2) -0.17841(8) -0.68511(7) 0.0458(9) Uani 1 1 d . . .
O18 O 0.0849(3) -0.61188(9) -0.81303(11) 0.0737(12) Uani 1 1 d . . .
O19 O 0.2205(3) -0.60742(10) -0.77487(10) 0.0685(12) Uani 1 1 d . . .
O20 O 0.4543(3) -0.38123(9) -0.22866(10) 0.0674(12) Uani 1 1 d . C .
O21 O 0.5957(3) -0.39558(10) -0.22962(9) 0.0656(11) Uani 1 1 d . C .
O22 O 0.0668(3) -0.22086(11) -0.60507(9) 0.0698(12) Uani 1 1 d . B .
O23 O -0.0685(3) -0.19813(11) -0.61259(8) 0.0716(13) Uani 1 1 d . B .
O24 O 0.1060(3) -0.25514(9) -0.66855(10) 0.0714(12) Uani 1 1 d . B .
O25 O 0.2209(3) -0.26537(9) -0.69097(10) 0.0706(12) Uani 1 1 d . B .
N2A N 0.0415(9) -0.4201(3) -0.7076(5) 0.155(4) Uani 0.702(15) 1 d PDU F 1
C84A C -0.0416(11) -0.4354(4) -0.7012(6) 0.171(4) Uani 0.702(15) 1 d PDU F 1
H84A H -0.0811 -0.4245 -0.6900 0.205 Uiso 0.702(15) 1 calc PR F 1
C10A C -0.0476(11) -0.4686(4) -0.7151(5) 0.167(3) Uani 0.702(15) 1 d PDU F 1
H10A H -0.0926 -0.4854 -0.7157 0.200 Uiso 0.702(15) 1 calc PR F 1
N1A N 0.0340(10) -0.4728(3) -0.7293(5) 0.149(4) Uani 0.702(15) 1 d PDU F 1
C8A C 0.0853(10) -0.4416(4) -0.7253(5) 0.141(4) Uani 0.702(15) 1 d PDU F 1
H8A H 0.1367 -0.4368 -0.7328 0.169 Uiso 0.702(15) 1 calc PR F 1
N2B N 0.024(2) -0.4109(7) -0.7277(10) 0.152(4) Uani 0.298(15) 1 d PDU F 2
C84B C -0.070(2) -0.4232(8) -0.7296(12) 0.161(5) Uani 0.298(15) 1 d PDU F 2
H84B H -0.1161 -0.4106 -0.7239 0.193 Uiso 0.298(15) 1 calc PR F 2
C10B C -0.071(2) -0.4569(8) -0.7417(12) 0.167(3) Uani 0.298(15) 1 d PDU F 2
H10B H -0.1204 -0.4720 -0.7486 0.200 Uiso 0.298(15) 1 calc PR F 2
N1B N 0.026(2) -0.4648(8) -0.7415(11) 0.151(4) Uani 0.298(15) 1 d PDU F 2
C8B C 0.074(2) -0.4332(10) -0.7419(11) 0.150(5) Uani 0.298(15) 1 d PDU F 2
H8B H 0.1255 -0.4289 -0.7497 0.180 Uiso 0.298(15) 1 calc PR F 2
C98A C 0.5290(10) -0.2630(6) -0.4416(3) 0.186(6) Uani 0.76(2) 1 d PDU B 1
H98A H 0.4736 -0.2738 -0.4432 0.223 Uiso 0.76(2) 1 calc PR B 1
N7A N 0.5605(10) -0.2479(7) -0.4682(3) 0.207(6) Uani 0.76(2) 1 d PDU B 1
C83B C 0.6546(12) -0.2288(8) -0.4532(4) 0.233(7) Uani 0.76(2) 1 d PDU B 1
H83B H 0.6795 -0.2112 -0.4646 0.280 Uiso 0.76(2) 1 calc PR B 1
C82A C 0.6905(12) -0.2424(8) -0.4221(4) 0.229(6) Uani 0.76(2) 1 d PDU B 1
H82A H 0.7508 -0.2431 -0.4093 0.275 Uiso 0.76(2) 1 calc PR B 1
N6A N 0.6025(9) -0.2580(7) -0.4111(3) 0.205(6) Uani 0.76(2) 1 d PDU B 1
C98B C 0.512(3) -0.2833(16) -0.4452(11) 0.186(7) Uani 0.24(2) 1 d PDU B 2
H98B H 0.4516 -0.2858 -0.4454 0.223 Uiso 0.24(2) 1 calc PR B 2
N7B N 0.549(3) -0.2737(16) -0.4718(9) 0.197(7) Uani 0.24(2) 1 d PDU B 2
C83A C 0.641(3) -0.2532(19) -0.4566(12) 0.217(7) Uani 0.24(2) 1 d PDU B 2
H83A H 0.6674 -0.2368 -0.4685 0.260 Uiso 0.24(2) 1 calc PR B 2
C82B C 0.672(3) -0.2641(19) -0.4237(12) 0.212(7) Uani 0.24(2) 1 d PDU B 2
H82B H 0.7270 -0.2590 -0.4080 0.255 Uiso 0.24(2) 1 calc PR B 2
N6B N 0.591(3) -0.2885(18) -0.4168(10) 0.197(7) Uani 0.24(2) 1 d PDU B 2
N9A N 0.5815(18) -0.1039(5) -0.2335(8) 0.221(4) Uani 0.50 1 d PDU C 1
C88A C 0.6754(18) -0.0945(6) -0.2275(8) 0.238(5) Uani 0.50 1 d PDU C 1
H88A H 0.7222 -0.1104 -0.2184 0.286 Uiso 0.50 1 calc PR C 1
C87A C 0.6892(16) -0.0598(6) -0.2365(8) 0.241(5) Uani 0.50 1 d PDU C 1
H87A H 0.7394 -0.0489 -0.2410 0.289 Uiso 0.50 1 calc PR C 1
N10A N 0.5964(15) -0.0447(5) -0.2369(6) 0.222(4) Uani 0.50 1 d PDU . 1
C86A C 0.532(2) -0.0737(9) -0.247(3) 0.212(3) Uani 0.50 1 d PDU C 1
H86A H 0.4721 -0.0723 -0.2604 0.255 Uiso 0.50 1 calc PR C 1
N9B N 0.5780(17) -0.1070(5) -0.2506(8) 0.217(4) Uani 0.50 1 d PDU C 2
C88B C 0.6624(17) -0.0991(5) -0.2598(8) 0.230(5) Uani 0.50 1 d PDU C 2
H88B H 0.7099 -0.1149 -0.2579 0.276 Uiso 0.50 1 calc PR C 2
C87B C 0.6604(16) -0.0643(5) -0.2718(8) 0.232(5) Uani 0.50 1 d PDU C 2
H87B H 0.7023 -0.0530 -0.2814 0.278 Uiso 0.50 1 calc PR C 2
N10B N 0.5735(14) -0.0487(5) -0.2656(6) 0.216(4) Uani 0.50 1 d PDU . 2
C86B C 0.530(2) -0.0757(9) -0.250(3) 0.212(3) Uani 0.50 1 d PDU C 2
H86B H 0.4799 -0.0729 -0.2414 0.255 Uiso 0.50 1 calc PR C 2
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'
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'
H H 0.0000 0.0000 '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
O19 C1 O18 126.8(6) . .
O19 C1 C2 119.1(6) . .
O18 C1 C2 114.1(6) . .
O20 C9 O21 127.1(6) . .
O20 C9 C53A 119.5(14) . .
O21 C9 C53A 112.4(13) . .
O20 C9 C53B 116.7(13) . .
O21 C9 C53B 116.1(13) . .
C53A C9 C53B 15(4) . .
C7 C2 C3 117.0(7) . .
C7 C2 C1 120.4(7) . .
C3 C2 C1 122.3(7) . .
C2 C3 C4 121.5(8) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 113.6(9) . .
C5 C4 H4 123.2 . .
C3 C4 H4 123.2 . .
C6 C5 C4 123.9(9) . .
C6 C5 N1A 113.7(11) . .
C4 C5 N1A 118.8(10) . .
C6 C5 N1B 120.6(16) . .
C4 C5 N1B 115.6(16) . .
N1A C5 N1B 20(2) . .
C5 C6 C7 116.4(9) . .
C5 C6 H6 121.8 . .
C7 C6 H6 121.8 . .
C2 C7 C6 123.1(8) . .
C2 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C12 C11 C16 123.8(8) . .
C12 C11 N2B 118.5(16) . .
C16 C11 N2B 112.3(15) . .
C12 C11 N2A 116.6(10) . .
C16 C11 N2A 119.2(9) . .
N2B C11 N2A 31.6(14) . .
C13 C12 C11 114.0(8) . .
C13 C12 H12 123.0 . .
C11 C12 H12 123.0 . .
C14 C13 C12 126.6(8) . .
C14 C13 H13 116.7 . .
C12 C13 H13 116.7 . .
C15 C14 C13 115.0(6) . .
C15 C14 C17 122.3(7) . .
C13 C14 C17 122.7(7) . .
C14 C15 C16 125.6(8) . .
C14 C15 H15 117.2 . .
C16 C15 H15 117.2 . .
C15 C16 C11 114.9(8) . .
C15 C16 H16 122.6 . .
C11 C16 H16 122.6 . .
O25 C17 O24 126.3(5) . .
O25 C17 C14 116.2(6) . .
O24 C17 C14 117.5(6) . .
O16 C18 O15 125.9(5) . .
O16 C18 C19 119.1(5) . .
O15 C18 C19 114.9(5) . .
C20 C19 C24 117.5(5) . .
C20 C19 C18 123.4(6) . .
C24 C19 C18 119.1(5) . .
C19 C20 C21 121.4(6) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C22 C21 C20 118.6(7) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C23 124.4(7) . .
C21 C22 N4A 119.3(15) . .
C23 C22 N4A 115.1(17) . .
C21 C22 N4B 113.7(13) . .
C23 C22 N4B 121.3(13) . .
N4A C22 N4B 20(3) . .
C22 C23 C24 116.4(7) . .
C22 C23 H23 121.8 . .
C24 C23 H23 121.8 . .
C19 C24 C23 121.8(6) . .
C19 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
O12 C25 O14 126.4(5) . .
O12 C25 C26 118.1(6) . .
O14 C25 C26 115.5(6) . .
C27 C26 C74 119.2(6) . .
C27 C26 C25 121.5(6) . .
C74 C26 C25 119.3(6) . .
C26 C27 C28 121.9(7) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C29 C28 C27 118.6(7) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C28 C29 C30 122.9(7) . .
C28 C29 N3A 116.7(19) . .
C30 C29 N3A 120(2) . .
C28 C29 N3B 123(2) . .
C30 C29 N3B 114(2) . .
N3A C29 N3B 12(3) . .
C29 C30 C74 116.6(7) . .
C29 C30 H30 121.7 . .
C74 C30 H30 121.7 . .
N3A C31A N4A 102.4(14) . .
N3A C31A H31A 128.8 . .
N4A C31A H31A 128.8 . .
C31A N4A C33A 113.7(13) . .
C31A N4A C22 125.9(19) . .
C33A N4A C22 120.3(18) . .
C32A C33A N4A 103.7(13) . .
C32A C33A H33A 128.1 . .
N4A C33A H33A 128.1 . .
C33A C32A N3A 106.1(12) . .
C33A C32A H32A 127.0 . .
N3A C32A H32A 127.0 . .
C31A N3A C29 128.5(19) . .
C31A N3A C32A 109(2) . .
C29 N3A C32A 120.4(17) . .
N4B C31B N3B 104.2(15) . .
N4B C31B H31B 127.9 . .
N3B C31B H31B 127.9 . .
C31B N4B C33B 113.2(13) . .
C31B N4B C22 117.7(17) . .
C33B N4B C22 129.1(16) . .
N4B C33B C32B 104.9(12) . .
N4B C33B H33B 127.5 . .
C32B C33B H33B 127.5 . .
C33B C32B N3B 103.7(13) . .
C33B C32B H32B 128.1 . .
N3B C32B H32B 128.1 . .
C31B N3B C29 117.3(19) . .
C31B N3B C32B 107(3) . .
C29 N3B C32B 127(3) . .
C39A C34A C35A 117.0(15) . .
C39A C34A C56 117.2(19) . .
C35A C34A C56 125.6(19) . .
C34A C35A C36A 120.8(15) . .
C34A C35A H35A 119.6 . .
C36A C35A H35A 119.6 . .
C37A C36A C35A 117.3(17) . .
C37A C36A H36A 121.3 . .
C35A C36A H36A 121.3 . .
C36A C37A C38A 126.1(19) . .
C36A C37A N7A 108(2) . .
C38A C37A N7A 124(2) . .
C37A C38A C39A 112.3(17) . .
C37A C38A H38A 123.8 . .
C39A C38A H38A 123.8 . .
C34A C39A C38A 123.3(16) . .
C34A C39A H39A 118.3 . .
C38A C39A H39A 118.3 . .
C39B C34B C35B 114.6(16) . .
C39B C34B C56 125(2) . .
C35B C34B C56 117(2) . .
C36B C35B C34B 122.7(19) . .
C36B C35B H35B 118.6 . .
C34B C35B H35B 118.6 . .
C37B C36B C35B 117.2(16) . .
C37B C36B H36B 121.4 . .
C35B C36B H36B 121.4 . .
C36B C37B C38B 124.8(18) . .
C36B C37B N7B 130(3) . .
C38B C37B N7B 105(3) . .
C37B C38B C39B 111.8(16) . .
C37B C38B H38B 124.1 . .
C39B C38B H38B 124.1 . .
C34B C39B C38B 124.3(15) . .
C34B C39B H39B 117.9 . .
C38B C39B H39B 117.9 . .
O5 C41 O4 126.5(6) . .
O5 C41 C42B 117.2(14) . .
O4 C41 C42B 116.3(13) . .
O5 C41 C42A 117.3(13) . .
O4 C41 C42A 116.1(14) . .
C42B C41 C42A 4(9) . .
C43A C42A C47A 114(3) . .
C43A C42A C41 116.7(18) . .
C47A C42A C41 124(3) . .
C42A C43A C44A 124.0(17) . .
C42A C43A H43A 118.0 . .
C44A C43A H43A 118.0 . .
C43A C44A C85A 115.2(17) . .
C43A C44A H44A 122.4 . .
C85A C44A H44A 122.4 . .
N9A C85A C46A 109.5(18) . .
N9A C85A C44A 121(2) . .
C46A C85A C44A 121.2(15) . .
C85A C46A C47A 114.8(14) . .
C85A C46A H46A 122.6 . .
C47A C46A H46A 122.6 . .
C42A C47A C46A 122.2(15) . .
C42A C47A H47A 118.9 . .
C46A C47A H47A 118.9 . .
C43B C42B C47B 111(3) . .
C43B C42B C41 127(2) . .
C47B C42B C41 116(3) . .
C44B C43B C42B 123(3) . .
C44B C43B H43B 118.5 . .
C42B C43B H43B 118.5 . .
C43B C44B C85B 111(2) . .
C43B C44B H44B 124.7 . .
C85B C44B H44B 124.7 . .
N9B C85B C46B 123.9(18) . .
N9B C85B C44B 114.7(19) . .
C46B C85B C44B 120.2(14) . .
C85B C46B C47B 118.7(14) . .
C85B C46B H46B 120.7 . .
C47B C46B H46B 120.7 . .
C42B C47B C46B 120.6(14) . .
C42B C47B H47B 119.7 . .
C46B C47B H47B 119.7 . .
C52A C51A C99B 117.2(16) . .
C52A C51A H51A 121.4 . .
C99B C51A H51A 121.4 . .
C51A C52A C53B 121.7(16) . .
C51A C52A H52A 119.1 . .
C53B C52A H52A 119.1 . .
C54B C53B C52A 121.3(19) . .
C54B C53B C9 119(2) . .
C52A C53B C9 119(2) . .
C53B C54B C55B 118.5(16) . .
C53B C54B H54B 120.7 . .
C55B C54B H54B 120.7 . .
C54B C55B C99B 117.3(16) . .
C54B C55B H55B 121.3 . .
C99B C55B H55B 121.3 . .
C51A C99B C55B 121.1(15) . .
C51A C99B N10A 116(2) . 2_644
C55B C99B N10A 115(2) . 2_644
C52B C51B C99A 115.6(16) . .
C52B C51B H51B 122.2 . .
C99A C51B H51B 122.2 . .
C51B C52B C53A 124.7(17) . .
C51B C52B H52B 117.7 . .
C53A C52B H52B 117.7 . .
C54A C53A C52B 120.8(19) . .
C54A C53A C9 118(2) . .
C52B C53A C9 121(2) . .
C53A C54A C55A 118.3(16) . .
C53A C54A H54A 120.8 . .
C55A C54A H54A 120.8 . .
C54A C55A C99A 118.5(17) . .
C54A C55A H55A 120.8 . .
C99A C55A H55A 120.8 . .
C51B C99A C55A 121.7(16) . .
C51B C99A N10B 126(2) . 2_644
C55A C99A N10B 108(2) . 2_644
O11 C56 O10 126.6(6) . .
O11 C56 C34B 115.2(13) . .
O10 C56 C34B 114.9(13) . .
O11 C56 C34A 116.4(11) . .
O10 C56 C34A 117.0(12) . .
C34B C56 C34A 20(2) . .
O7 C57 O8 125.7(5) . .
O7 C57 C58 117.7(5) . .
O8 C57 C58 116.5(5) . .
C59 C58 C63 116.4(5) . .
C59 C58 C57 122.4(5) . .
C63 C58 C57 121.1(5) . .
C58 C59 C60 124.3(6) . .
C58 C59 H59 117.9 . .
C60 C59 H59 117.9 . .
C61 C60 C59 114.7(7) . .
C61 C60 H60 122.6 . .
C59 C60 H60 122.6 . .
C62 C61 C60 124.1(6) . .
C62 C61 N5 120.0(7) . .
C60 C61 N5 115.8(7) . .
C61 C62 C63 117.7(6) . .
C61 C62 H62 121.2 . .
C63 C62 H62 121.2 . .
C58 C63 C62 122.3(6) . .
C58 C63 H63 118.8 . .
C62 C63 H63 118.8 . .
N5 C64A C65A 100(3) . .
N5 C64A H64A 129.9 . .
C65A C64A H64A 129.9 . .
N8 C65A C64A 110(3) . .
N8 C65A H65A 125.2 . .
C64A C65A H65A 125.2 . .
C65B C64B N5 113(3) . .
C65B C64B H64B 123.4 . .
N5 C64B H64B 123.4 . .
C64B C65B N8 98(2) . .
C64B C65B H65B 130.8 . .
N8 C65B H65B 130.8 . .
N5 C66 N8 104.3(6) . .
N5 C66 H66 127.9 . .
N8 C66 H66 127.9 . .
C68 C67 C72 122.7(6) . .
C68 C67 N8 119.4(7) . .
C72 C67 N8 117.1(7) . .
C67 C68 C69 117.6(7) . .
C67 C68 H68 121.2 . .
C69 C68 H68 121.2 . .
C79 C69 C68 121.1(7) . .
C79 C69 H69 119.4 . .
C68 C69 H69 119.4 . .
C79 C71 C72 120.5(6) . .
C79 C71 H71 119.7 . .
C72 C71 H71 119.7 . .
C67 C72 C71 117.1(6) . .
C67 C72 H72 121.5 . .
C71 C72 H72 121.5 . .
O23 C73 O22 126.7(5) . .
O23 C73 C79 118.4(6) . .
O22 C73 C79 114.8(6) . .
C26 C74 C30 120.5(7) . .
C26 C74 H74 119.8 . .
C30 C74 H74 119.8 . .
O2 C75 O1 126.4(5) . .
O2 C75 C76B 116.7(9) . .
O1 C75 C76B 116.7(9) . .
O2 C75 C76A 116.1(9) . .
O1 C75 C76A 116.2(9) . .
C76B C75 C76A 16.4(18) . .
C77A C76A C80A 119.2(13) . .
C77A C76A C75 120.1(13) . .
C80A C76A C75 120.2(13) . .
C76A C77A C78A 122.2(13) . .
C76A C77A H77A 118.9 . .
C78A C77A H77A 118.9 . .
C81A C78A C77A 115.5(12) . .
C81A C78A H78A 122.2 . .
C77A C78A H78A 122.2 . .
C78A C81A C97A 123.0(13) . .
C78A C81A N6A 120.1(14) . .
C97A C81A N6A 109.0(14) . .
C81A C97A C80A 114.6(12) . .
C81A C97A H97A 122.7 . .
C80A C97A H97A 122.7 . .
C76A C80A C97A 120.7(12) . .
C76A C80A H80A 119.7 . .
C97A C80A H80A 119.7 . .
C80B C76B C77B 118.8(13) . .
C80B C76B C75 120.3(13) . .
C77B C76B C75 120.5(14) . .
C76B C77B C78B 124.4(13) . .
C76B C77B H77B 117.8 . .
C78B C77B H77B 117.8 . .
C81B C78B C77B 112.7(12) . .
C81B C78B H78B 123.6 . .
C77B C78B H78B 123.6 . .
N6B C81B C78B 117(2) . .
N6B C81B C97B 115(2) . .
C78B C81B C97B 123.5(13) . .
C81B C97B C80B 111.3(13) . .
C81B C97B H97B 124.4 . .
C80B C97B H97B 124.4 . .
C76B C80B C97B 122.5(13) . .
C76B C80B H80B 118.8 . .
C97B C80B H80B 118.8 . .
C71 C79 C69 119.6(6) . .
C71 C79 C73 120.8(6) . .
C69 C79 C73 119.6(6) . .
O3 In1 O6 95.48(11) . .
O3 In1 O7 173.03(13) . .
O6 In1 O7 91.39(12) . .
O3 In1 O20 92.68(14) . .
O6 In1 O20 90.80(13) . .
O7 In1 O20 88.39(15) . .
O3 In1 O2 90.80(13) . .
O6 In1 O2 173.52(12) . .
O7 In1 O2 82.29(14) . .
O20 In1 O2 90.47(14) . .
O3 In1 O4 90.24(14) . .
O6 In1 O4 93.92(13) . .
O7 In1 O4 88.11(15) . .
O20 In1 O4 174.19(14) . .
O2 In1 O4 84.46(14) . .
O9 In2 O6 96.69(12) . 4
O9 In2 O5 170.57(14) . 4
O6 In2 O5 92.41(13) 4 4
O9 In2 O25 90.32(13) . .
O6 In2 O25 172.95(13) 4 .
O5 In2 O25 80.55(15) 4 .
O9 In2 O10 94.46(12) . .
O6 In2 O10 90.34(13) 4 .
O5 In2 O10 87.93(15) 4 .
O25 In2 O10 89.82(15) . .
O9 In2 O8 88.87(12) . 4
O6 In2 O8 92.64(12) 4 4
O5 In2 O8 88.25(15) 4 4
O25 In2 O8 86.76(15) . 4
O10 In2 O8 175.24(15) . 4
O13 In3 O9 95.51(11) . .
O13 In3 O12 94.46(13) . .
O9 In3 O12 91.17(14) . .
O13 In3 O22 91.04(13) . .
O9 In3 O22 173.45(13) . .
O12 In3 O22 88.18(15) . .
O13 In3 O24 91.58(14) . .
O9 In3 O24 92.45(13) . .
O12 In3 O24 172.64(15) . .
O22 In3 O24 87.50(15) . .
O13 In3 O11 172.97(13) . .
O9 In3 O11 91.47(13) . .
O12 In3 O11 84.54(15) . .
O22 In3 O11 81.98(14) . .
O24 In3 O11 88.96(16) . .
O17 In4 O13 96.03(12) . .
O17 In4 O14 171.59(14) . .
O13 In4 O14 92.11(14) . .
O17 In4 O23 94.28(14) . .
O13 In4 O23 91.75(13) . .
O14 In4 O23 87.53(17) . .
O17 In4 O15 90.68(13) . 3_554
O13 In4 O15 173.11(13) . 3_554
O14 In4 O15 81.24(15) . 3_554
O23 In4 O15 86.18(17) . 3_554
O17 In4 O18 92.59(13) . 2_553
O13 In4 O18 91.16(14) . 2_553
O14 In4 O18 85.15(16) . 2_553
O23 In4 O18 172.21(15) . 2_553
O15 In4 O18 90.09(17) 3_554 2_553
O3 In5 O17 95.78(12) . 4_656
O3 In5 O21 90.19(14) . .
O17 In5 O21 173.20(13) 4_656 .
O3 In5 O19 171.44(14) . 3_644
O17 In5 O19 92.74(14) 4_656 3_644
O21 In5 O19 81.26(15) . 3_644
O3 In5 O1 92.07(13) . .
O17 In5 O1 93.21(13) 4_656 .
O21 In5 O1 89.82(14) . .
O19 In5 O1 88.20(15) 3_644 .
O3 In5 O16 89.61(13) . 2_644
O17 In5 O16 93.01(12) 4_656 2_644
O21 In5 O16 83.75(14) . 2_644
O19 In5 O16 89.19(15) 3_644 2_644
O1 In5 O16 173.36(14) . 2_644
C66 N5 C64A 113.8(19) . .
C66 N5 C61 121.5(7) . .
C64A N5 C61 123.1(17) . .
C66 N5 C64B 110.3(16) . .
C64A N5 C64B 26(4) . .
C61 N5 C64B 126.4(19) . .
C65A N8 C66 110(2) . .
C65A N8 C67 125.2(19) . .
C66 N8 C67 122.5(7) . .
C65A N8 C65B 26(4) . .
C66 N8 C65B 111.9(16) . .
C67 N8 C65B 124.9(17) . .
C75 O1 In5 127.9(4) . .
C75 O2 In1 138.4(3) . .
In1 O3 In5 119.25(13) . .
C41 O4 In1 135.4(4) . .
C41 O5 In2 132.7(4) . 4_556
In1 O6 In2 119.19(13) . 4_556
C57 O7 In1 132.7(3) . .
C57 O8 In2 135.5(4) . 4_556
In2 O9 In3 119.52(14) . .
C56 O10 In2 131.3(4) . .
C56 O11 In3 138.0(4) . .
C25 O12 In3 131.2(4) . .
In3 O13 In4 119.48(12) . .
C25 O14 In4 138.9(4) . .
C18 O15 In4 134.5(4) . 3_554
C18 O16 In5 135.5(4) . 2_654
In4 O17 In5 119.39(14) . 4_455
C1 O18 In4 135.5(4) . 2_543
C1 O19 In5 133.7(4) . 3_644
C9 O20 In1 127.1(4) . .
C9 O21 In5 137.4(4) . .
C73 O22 In3 137.6(4) . .
C73 O23 In4 131.4(4) . .
C17 O24 In3 131.9(4) . .
C17 O25 In2 139.3(4) . .
C8A N2A C84A 115.1(10) . .
C8A N2A C11 116.8(11) . .
C84A N2A C11 125.1(11) . .
C10A C84A N2A 105.0(12) . .
C10A C84A H84A 127.5 . .
N2A C84A H84A 127.5 . .
C84A C10A N1A 105.5(11) . .
C84A C10A H10A 127.2 . .
N1A C10A H10A 127.2 . .
C8A N1A C5 120.6(12) . .
C8A N1A C10A 111.9(9) . .
C5 N1A C10A 127.4(11) . .
N2A C8A N1A 102.4(10) . .
N2A C8A H8A 128.8 . .
N1A C8A H8A 128.8 . .
C8B N2B C11 121(2) . .
C8B N2B C84B 115.5(16) . .
C11 N2B C84B 122(2) . .
C10B C84B N2B 103.4(17) . .
C10B C84B H84B 128.3 . .
N2B C84B H84B 128.3 . .
C84B C10B N1B 105.0(17) . .
C84B C10B H10B 127.5 . .
N1B C10B H10B 127.5 . .
C8B N1B C10B 110.8(17) . .
C8B N1B C5 126(2) . .
C10B N1B C5 122(2) . .
N2B C8B N1B 99.3(16) . .
N2B C8B H8B 130.3 . .
N1B C8B H8B 130.3 . .
N7A C98A N6A 102.4(10) . .
N7A C98A H98A 128.8 . .
N6A C98A H98A 128.8 . .
C98A N7A C37A 116.6(18) . .
C98A N7A C83B 112.2(10) . .
C37A N7A C83B 128(2) . .
C82A C83B N7A 106.8(13) . .
C82A C83B H83B 126.6 . .
N7A C83B H83B 126.6 . .
C83B C82A N6A 102.1(12) . .
C83B C82A H82A 129.0 . .
N6A C82A H82A 129.0 . .
C98A N6A C81A 122.5(13) . .
C98A N6A C82A 111.1(9) . .
C81A N6A C82A 126.4(12) . .
N7B C98B N6B 100.9(19) . .
N7B C98B H98B 129.6 . .
N6B C98B H98B 129.6 . .
C98B N7B C83A 111(2) . .
C98B N7B C37B 129(3) . .
C83A N7B C37B 111(3) . .
C82B C83A N7B 106(2) . .
C82B C83A H83A 127.0 . .
N7B C83A H83A 127.0 . .
C83A C82B N6B 104.1(19) . .
C83A C82B H82B 127.9 . .
N6B C82B H82B 127.9 . .
C81B N6B C98B 124(3) . .
C81B N6B C82B 119(4) . .
C98B N6B C82B 109.0(19) . .
C85A N9A C86A 132(2) . .
C85A N9A C88A 122(2) . .
C86A N9A C88A 106.4(15) . .
C87A C88A N9A 113.8(17) . .
C87A C88A H88A 123.1 . .
N9A C88A H88A 123.1 . .
C88A C87A N10A 98.4(15) . .
C88A C87A H87A 130.8 . .
N10A C87A H87A 130.8 . .
C99B N10A C86A 113(3) 2_654 .
C99B N10A C87A 122.8(19) 2_654 .
C86A N10A C87A 106.7(14) . .
N9A C86A N10A 104(4) . .
N9A C86A H86A 128.0 . .
N10A C86A H86A 128.0 . .
C85B N9B C86B 123(2) . .
C85B N9B C88B 127(2) . .
C86B N9B C88B 109.8(16) . .
C87B C88B N9B 109.4(16) . .
C87B C88B H88B 125.3 . .
N9B C88B H88B 125.3 . .
C88B C87B N10B 104.5(15) . .
C88B C87B H87B 127.7 . .
N10B C87B H87B 127.7 . .
C86B N10B C99A 123.2(19) . 2_654
C86B N10B C87B 108.3(14) . .
C99A N10B C87B 128.3(18) 2_654 .
N9B C86B N10B 107(3) . .
N9B C86B H86B 126.7 . .
N10B C86B H86B 126.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O19 1.206(6) .
C1 O18 1.284(6) .
C1 C2 1.463(8) .
C9 O20 1.208(7) .
C9 O21 1.304(7) .
C9 C53A 1.49(3) .
C9 C53B 1.57(2) .
C2 C7 1.344(8) .
C2 C3 1.353(9) .
C3 C4 1.416(10) .
C3 H3 0.9300 .
C4 C5 1.370(11) .
C4 H4 0.9300 .
C5 C6 1.311(10) .
C5 N1A 1.477(14) .
C5 N1B 1.59(3) .
C6 C7 1.399(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C11 C12 1.385(10) .
C11 C16 1.401(10) .
C11 N2B 1.47(3) .
C11 N2A 1.564(14) .
C12 C13 1.363(10) .
C12 H12 0.9300 .
C13 C14 1.359(9) .
C13 H13 0.9300 .
C14 C15 1.353(8) .
C14 C17 1.453(7) .
C15 C16 1.362(10) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O25 1.228(6) .
C17 O24 1.240(6) .
C18 O16 1.222(6) .
C18 O15 1.246(6) .
C18 C19 1.460(7) .
C19 C20 1.354(7) .
C19 C24 1.379(7) .
C20 C21 1.412(8) .
C20 H20 0.9300 .
C21 C22 1.318(9) .
C21 H21 0.9300 .
C22 C23 1.339(9) .
C22 N4A 1.43(2) .
C22 N4B 1.56(2) .
C23 C24 1.428(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O12 1.239(6) .
C25 O14 1.251(6) .
C25 C26 1.495(7) .
C26 C27 1.361(8) .
C26 C74 1.371(8) .
C27 C28 1.373(8) .
C27 H27 0.9300 .
C28 C29 1.348(9) .
C28 H28 0.9300 .
C29 C30 1.381(10) .
C29 N3A 1.44(2) .
C29 N3B 1.47(2) .
C30 C74 1.423(9) .
C30 H30 0.9300 .
C31A N3A 1.37(2) .
C31A N4A 1.373(14) .
C31A H31A 0.9300 .
N4A C33A 1.399(16) .
C33A C32A 1.390(14) .
C33A H33A 0.9300 .
C32A N3A 1.47(2) .
C32A H32A 0.9300 .
C31B N4B 1.360(14) .
C31B N3B 1.36(2) .
C31B H31B 0.9300 .
N4B C33B 1.391(15) .
C33B C32B 1.412(14) .
C33B H33B 0.9300 .
C32B N3B 1.49(3) .
C32B H32B 0.9300 .
C34A C39A 1.358(15) .
C34A C35A 1.391(15) .
C34A C56 1.55(2) .
C35A C36A 1.392(15) .
C35A H35A 0.9300 .
C36A C37A 1.314(19) .
C36A H36A 0.9300 .
C37A C38A 1.37(2) .
C37A N7A 1.42(3) .
C38A C39A 1.430(15) .
C38A H38A 0.9300 .
C39A H39A 0.9300 .
C34B C39B 1.366(15) .
C34B C35B 1.390(15) .
C34B C56 1.39(3) .
C35B C36B 1.388(16) .
C35B H35B 0.9300 .
C36B C37B 1.32(2) .
C36B H36B 0.9300 .
C37B C38B 1.37(2) .
C37B N7B 1.62(4) .
C38B C39B 1.431(14) .
C38B H38B 0.9300 .
C39B H39B 0.9300 .
C41 O5 1.239(6) .
C41 O4 1.246(6) .
C41 C42B 1.45(2) .
C41 C42A 1.477(19) .
C42A C43A 1.390(19) .
C42A C47A 1.40(3) .
C43A C44A 1.391(15) .
C43A H43A 0.9300 .
C44A C85A 1.407(18) .
C44A H44A 0.9300 .
C85A N9A 1.34(2) .
C85A C46A 1.403(17) .
C46A C47A 1.478(14) .
C46A H46A 0.9300 .
C47A H47A 0.9300 .
C42B C43B 1.39(2) .
C42B C47B 1.41(4) .
C43B C44B 1.390(17) .
C43B H43B 0.9300 .
C44B C85B 1.420(19) .
C44B H44B 0.9300 .
C85B N9B 1.38(2) .
C85B C46B 1.403(17) .
C46B C47B 1.442(14) .
C46B H46B 0.9300 .
C47B H47B 0.9300 .
C51A C52A 1.342(15) .
C51A C99B 1.377(16) .
C51A H51A 0.9300 .
C52A C53B 1.369(14) .
C52A H52A 0.9300 .
C53B C54B 1.332(16) .
C54B C55B 1.400(16) .
C54B H54B 0.9300 .
C55B C99B 1.419(16) .
C55B H55B 0.9300 .
C99B N10A 1.43(3) 2_644
C51B C52B 1.343(15) .
C51B C99A 1.372(16) .
C51B H51B 0.9300 .
C52B C53A 1.367(14) .
C52B H52B 0.9300 .
C53A C54A 1.331(16) .
C54A C55A 1.400(16) .
C54A H54A 0.9300 .
C55A C99A 1.420(17) .
C55A H55A 0.9300 .
C99A N10B 1.51(3) 2_644
C56 O11 1.228(6) .
C56 O10 1.243(6) .
C57 O7 1.255(6) .
C57 O8 1.272(6) .
C57 C58 1.471(7) .
C58 C59 1.307(7) .
C58 C63 1.362(7) .
C59 C60 1.418(8) .
C59 H59 0.9300 .
C60 C61 1.354(9) .
C60 H60 0.9300 .
C61 C62 1.308(8) .
C61 N5 1.469(7) .
C62 C63 1.389(7) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64A N5 1.38(6) .
C64A C65A 1.45(3) .
C64A H64A 0.9300 .
C65A N8 1.31(4) .
C65A H65A 0.9300 .
C64B C65B 1.28(3) .
C64B N5 1.55(5) .
C64B H64B 0.9300 .
C65B N8 1.65(4) .
C65B H65B 0.9300 .
C66 N5 1.329(7) .
C66 N8 1.384(8) .
C66 H66 0.9300 .
C67 C68 1.342(9) .
C67 C72 1.374(8) .
C67 N8 1.451(7) .
C68 C69 1.400(8) .
C68 H68 0.9300 .
C69 C79 1.362(8) .
C69 H69 0.9300 .
C71 C79 1.359(7) .
C71 C72 1.403(8) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 O23 1.219(6) .
C73 O22 1.236(6) .
C73 C79 1.504(7) .
C74 H74 0.9300 .
C75 O2 1.236(6) .
C75 O1 1.239(5) .
C75 C76B 1.457(18) .
C75 C76A 1.544(17) .
C76A C77A 1.323(13) .
C76A C80A 1.326(13) .
C77A C78A 1.440(12) .
C77A H77A 0.9300 .
C78A C81A 1.310(13) .
C78A H78A 0.9300 .
C81A C97A 1.409(15) .
C81A N6A 1.496(18) .
C97A C80A 1.436(13) .
C97A H97A 0.9300 .
C80A H80A 0.9300 .
C76B C80B 1.318(13) .
C76B C77B 1.332(13) .
C77B C78B 1.422(13) .
C77B H77B 0.9300 .
C78B C81B 1.360(14) .
C78B H78B 0.9300 .
C81B N6B 1.32(3) .
C81B C97B 1.412(14) .
C97B C80B 1.440(13) .
C97B H97B 0.9300 .
C80B H80B 0.9300 .
In1 O3 2.077(3) .
In1 O6 2.078(3) .
In1 O7 2.143(3) .
In1 O20 2.158(3) .
In1 O2 2.161(4) .
In1 O4 2.173(3) .
In2 O9 2.071(3) .
In2 O6 2.086(3) 4
In2 O5 2.148(4) 4
In2 O25 2.159(4) .
In2 O10 2.163(3) .
In2 O8 2.179(3) 4
In3 O13 2.072(3) .
In3 O9 2.096(3) .
In3 O12 2.154(4) .
In3 O22 2.158(4) .
In3 O24 2.162(3) .
In3 O11 2.169(4) .
In4 O17 2.074(3) .
In4 O13 2.093(3) .
In4 O14 2.134(4) .
In4 O23 2.151(4) .
In4 O15 2.157(4) 3_554
In4 O18 2.166(4) 2_553
In5 O3 2.085(3) .
In5 O17 2.085(3) 4_656
In5 O21 2.135(4) .
In5 O19 2.142(4) 3_644
In5 O1 2.164(3) .
In5 O16 2.177(3) 2_644
O5 In2 2.148(4) 4_556
O6 In2 2.086(3) 4_556
O8 In2 2.179(3) 4_556
O15 In4 2.157(4) 3_554
O16 In5 2.177(3) 2_654
O17 In5 2.085(3) 4_455
O18 In4 2.166(4) 2_543
O19 In5 2.142(4) 3_644
N2A C8A 1.349(11) .
N2A C84A 1.481(13) .
C84A C10A 1.353(13) .
C84A H84A 0.9300 .
C10A N1A 1.507(13) .
C10A H10A 0.9300 .
N1A C8A 1.397(11) .
C8A H8A 0.9300 .
N2B C8B 1.353(17) .
N2B C84B 1.500(18) .
C84B C10B 1.347(18) .
C84B H84B 0.9300 .
C10B N1B 1.522(19) .
C10B H10B 0.9300 .
N1B C8B 1.398(17) .
C8B H8B 0.9300 .
C98A N7A 1.376(11) .
C98A N6A 1.420(12) .
C98A H98A 0.9300 .
N7A C83B 1.582(16) .
C83B C82A 1.298(13) .
C83B H83B 0.9300 .
C82A N6A 1.631(16) .
C82A H82A 0.9300 .
C98B N7B 1.352(19) .
C98B N6B 1.430(19) .
C98B H98B 0.9300 .
N7B C83A 1.58(2) .
C83A C82B 1.308(19) .
C83A H83A 0.9300 .
C82B N6B 1.62(2) .
C82B H82B 0.9300 .
N9A C86A 1.39(3) .
N9A C88A 1.444(18) .
C88A C87A 1.382(18) .
C88A H88A 0.9300 .
C87A N10A 1.531(17) .
C87A H87A 0.9300 .
N10A C99B 1.43(3) 2_654
N10A C86A 1.45(4) .
C86A H86A 0.9300 .
N9B C86B 1.39(3) .
N9B C88B 1.465(17) .
C88B C87B 1.381(17) .
C88B H88B 0.9300 .
C87B N10B 1.535(16) .
C87B H87B 0.9300 .
N10B C86B 1.43(4) .
N10B C99A 1.51(3) 2_654
C86B H86B 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
O19 C1 C2 C7 12.3(11) . . . .
O18 C1 C2 C7 -165.8(7) . . . .
O19 C1 C2 C3 -174.1(8) . . . .
O18 C1 C2 C3 7.8(11) . . . .
C7 C2 C3 C4 -13.1(14) . . . .
C1 C2 C3 C4 173.1(9) . . . .
C2 C3 C4 C5 22.8(16) . . . .
C3 C4 C5 C6 -24.2(19) . . . .
C3 C4 C5 N1A 178.3(12) . . . .
C3 C4 C5 N1B 156.1(18) . . . .
C4 C5 C6 C7 15.3(19) . . . .
N1A C5 C6 C7 173.8(10) . . . .
N1B C5 C6 C7 -165.0(18) . . . .
C3 C2 C7 C6 3.0(14) . . . .
C1 C2 C7 C6 176.9(8) . . . .
C5 C6 C7 C2 -3.7(16) . . . .
C16 C11 C12 C13 -5.0(18) . . . .
N2B C11 C12 C13 -156.9(19) . . . .
N2A C11 C12 C13 167.4(11) . . . .
C11 C12 C13 C14 2.3(18) . . . .
C12 C13 C14 C15 1.7(16) . . . .
C12 C13 C14 C17 -178.1(10) . . . .
C13 C14 C15 C16 -3.5(15) . . . .
C17 C14 C15 C16 176.3(10) . . . .
C14 C15 C16 C11 1.0(18) . . . .
C12 C11 C16 C15 3.6(19) . . . .
N2B C11 C16 C15 156.9(18) . . . .
N2A C11 C16 C15 -168.7(11) . . . .
C15 C14 C17 O25 3.4(11) . . . .
C13 C14 C17 O25 -176.8(8) . . . .
C15 C14 C17 O24 -176.2(7) . . . .
C13 C14 C17 O24 3.6(11) . . . .
O16 C18 C19 C20 170.5(7) . . . .
O15 C18 C19 C20 -11.7(10) . . . .
O16 C18 C19 C24 -7.7(10) . . . .
O15 C18 C19 C24 170.1(7) . . . .
C24 C19 C20 C21 0.2(11) . . . .
C18 C19 C20 C21 -178.1(7) . . . .
C19 C20 C21 C22 -1.2(12) . . . .
C20 C21 C22 C23 2.2(15) . . . .
C20 C21 C22 N4A 168.8(18) . . . .
C20 C21 C22 N4B -169.4(14) . . . .
C21 C22 C23 C24 -2.0(15) . . . .
N4A C22 C23 C24 -169.1(17) . . . .
N4B C22 C23 C24 168.9(16) . . . .
C20 C19 C24 C23 -0.1(12) . . . .
C18 C19 C24 C23 178.3(7) . . . .
C22 C23 C24 C19 0.9(13) . . . .
O12 C25 C26 C27 177.0(7) . . . .
O14 C25 C26 C27 -4.6(10) . . . .
O12 C25 C26 C74 -4.7(10) . . . .
O14 C25 C26 C74 173.7(7) . . . .
C74 C26 C27 C28 -0.4(13) . . . .
C25 C26 C27 C28 177.9(7) . . . .
C26 C27 C28 C29 0.6(14) . . . .
C27 C28 C29 C30 1.8(15) . . . .
C27 C28 C29 N3A -172(4) . . . .
C27 C28 C29 N3B 177(4) . . . .
C28 C29 C30 C74 -4.2(15) . . . .
N3A C29 C30 C74 169(4) . . . .
N3B C29 C30 C74 180(4) . . . .
N3A C31A N4A C33A -23(6) . . . .
N3A C31A N4A C22 160(5) . . . .
C21 C22 N4A C31A -33(5) . . . .
C23 C22 N4A C31A 135(3) . . . .
N4B C22 N4A C31A -113(9) . . . .
C21 C22 N4A C33A 150(3) . . . .
C23 C22 N4A C33A -42(4) . . . .
N4B C22 N4A C33A 70(5) . . . .
C31A N4A C33A C32A 18(4) . . . .
C22 N4A C33A C32A -165(3) . . . .
N4A C33A C32A N3A -5(4) . . . .
N4A C31A N3A C29 -177(7) . . . .
N4A C31A N3A C32A 18(7) . . . .
C28 C29 N3A C31A 40(10) . . . .
C30 C29 N3A C31A -134(6) . . . .
N3B C29 N3A C31A 168(40) . . . .
C28 C29 N3A C32A -156(5) . . . .
C30 C29 N3A C32A 30(8) . . . .
N3B C29 N3A C32A -28(26) . . . .
C33A C32A N3A C31A -8(7) . . . .
C33A C32A N3A C29 -175(6) . . . .
N3B C31B N4B C33B 20(5) . . . .
N3B C31B N4B C22 -161(5) . . . .
C21 C22 N4B C31B -51(3) . . . .
C23 C22 N4B C31B 137(2) . . . .
N4A C22 N4B C31B 59(5) . . . .
C21 C22 N4B C33B 128(3) . . . .
C23 C22 N4B C33B -44(4) . . . .
N4A C22 N4B C33B -121(8) . . . .
C31B N4B C33B C32B -4(3) . . . .
C22 N4B C33B C32B 176(3) . . . .
N4B C33B C32B N3B -12(4) . . . .
N4B C31B N3B C29 -177(5) . . . .
N4B C31B N3B C32B -26(6) . . . .
C28 C29 N3B C31B 26(8) . . . .
C30 C29 N3B C31B -158(5) . . . .
N3A C29 N3B C31B -32(26) . . . .
C28 C29 N3B C32B -118(4) . . . .
C30 C29 N3B C32B 58(8) . . . .
N3A C29 N3B C32B -176(38) . . . .
C33B C32B N3B C31B 24(6) . . . .
C33B C32B N3B C29 171(6) . . . .
C39A C34A C35A C36A 12(6) . . . .
C56 C34A C35A C36A -172(4) . . . .
C34A C35A C36A C37A -4(8) . . . .
C35A C36A C37A C38A -13(8) . . . .
C35A C36A C37A N7A -177(5) . . . .
C36A C37A C38A C39A 20(6) . . . .
N7A C37A C38A C39A -178(3) . . . .
C35A C34A C39A C38A -4(5) . . . .
C56 C34A C39A C38A -180(2) . . . .
C37A C38A C39A C34A -11(4) . . . .
C39B C34B C35B C36B 10(7) . . . .
C56 C34B C35B C36B 171(5) . . . .
C34B C35B C36B C37B -5(9) . . . .
C35B C36B C37B C38B -15(8) . . . .
C35B C36B C37B N7B 178(5) . . . .
C36B C37B C38B C39B 25(6) . . . .
N7B C37B C38B C39B -165(3) . . . .
C35B C34B C39B C38B 2(5) . . . .
C56 C34B C39B C38B -157(3) . . . .
C37B C38B C39B C34B -18(5) . . . .
O5 C41 C42A C43A -2(10) . . . .
O4 C41 C42A C43A 175(6) . . . .
C42B C41 C42A C43A -92(38) . . . .
O5 C41 C42A C47A 151(6) . . . .
O4 C41 C42A C47A -33(11) . . . .
C42B C41 C42A C47A 60(26) . . . .
C47A C42A C43A C44A 26(12) . . . .
C41 C42A C43A C44A -178(4) . . . .
C42A C43A C44A C85A -30(9) . . . .
C43A C44A C85A N9A 172(3) . . . .
C43A C44A C85A C46A 26(4) . . . .
N9A C85A C46A C47A -169(2) . . . .
C44A C85A C46A C47A -21(4) . . . .
C43A C42A C47A C46A -19(11) . . . .
C41 C42A C47A C46A -173(5) . . . .
C85A C46A C47A C42A 17(6) . . . .
O5 C41 C42B C43B -22(12) . . . .
O4 C41 C42B C43B 159(8) . . . .
C42A C41 C42B C43B 70(26) . . . .
O5 C41 C42B C47B -172(5) . . . .
O4 C41 C42B C47B 10(9) . . . .
C42A C41 C42B C47B -80(37) . . . .
C47B C42B C43B C44B -44(11) . . . .
C41 C42B C43B C44B 166(6) . . . .
C42B C43B C44B C85B 47(8) . . . .
C43B C44B C85B N9B 165(3) . . . .
C43B C44B C85B C46B -27(4) . . . .
N9B C85B C46B C47B 176(2) . . . .
C44B C85B C46B C47B 9(4) . . . .
C43B C42B C47B C46B 20(10) . . . .
C41 C42B C47B C46B 174(4) . . . .
C85B C46B C47B C42B -5(6) . . . .
C99B C51A C52A C53B -3(5) . . . .
C51A C52A C53B C54B -13(7) . . . .
C51A C52A C53B C9 178(3) . . . .
O20 C9 C53B C54B 5(5) . . . .
O21 C9 C53B C54B -171(3) . . . .
C53A C9 C53B C54B 110(11) . . . .
O20 C9 C53B C52A 174(3) . . . .
O21 C9 C53B C52A -1(5) . . . .
C53A C9 C53B C52A -81(9) . . . .
C52A C53B C54B C55B 18(7) . . . .
C9 C53B C54B C55B -173(3) . . . .
C53B C54B C55B C99B -8(5) . . . .
C52A C51A C99B C55B 13(4) . . . .
C52A C51A C99B N10A 160(3) . . . 2_644
C54B C55B C99B C51A -8(5) . . . .
C54B C55B C99B N10A -155(3) . . . 2_644
C99A C51B C52B C53A 0(5) . . . .
C51B C52B C53A C54A 1(7) . . . .
C51B C52B C53A C9 -178(3) . . . .
O20 C9 C53A C54A 4(5) . . . .
O21 C9 C53A C54A 174(3) . . . .
C53B C9 C53A C54A -79(8) . . . .
O20 C9 C53A C52B -177(3) . . . .
O21 C9 C53A C52B -7(5) . . . .
C53B C9 C53A C52B 100(11) . . . .
C52B C53A C54A C55A -5(7) . . . .
C9 C53A C54A C55A 173(3) . . . .
C53A C54A C55A C99A 8(6) . . . .
C52B C51B C99A C55A 3(5) . . . .
C52B C51B C99A N10B 156(3) . . . 2_644
C54A C55A C99A C51B -7(5) . . . .
C54A C55A C99A N10B -165(3) . . . 2_644
C39B C34B C56 O11 -14(4) . . . .
C35B C34B C56 O11 -173(3) . . . .
C39B C34B C56 O10 -175(3) . . . .
C35B C34B C56 O10 26(4) . . . .
C39B C34B C56 C34A 84(7) . . . .
C35B C34B C56 C34A -75(7) . . . .
C39A C34A C56 O11 -5(3) . . . .
C35A C34A C56 O11 179(3) . . . .
C39A C34A C56 O10 174.9(19) . . . .
C35A C34A C56 O10 -1(4) . . . .
C39A C34A C56 C34B -96(6) . . . .
C35A C34A C56 C34B 88(7) . . . .
O7 C57 C58 C59 162.9(7) . . . .
O8 C57 C58 C59 -20.2(10) . . . .
O7 C57 C58 C63 -14.5(9) . . . .
O8 C57 C58 C63 162.3(6) . . . .
C63 C58 C59 C60 -6.4(12) . . . .
C57 C58 C59 C60 176.0(7) . . . .
C58 C59 C60 C61 1.8(14) . . . .
C59 C60 C61 C62 3.4(14) . . . .
C59 C60 C61 N5 -178.1(7) . . . .
C60 C61 C62 C63 -3.4(14) . . . .
N5 C61 C62 C63 178.1(7) . . . .
C59 C58 C63 C62 6.3(12) . . . .
C57 C58 C63 C62 -176.0(7) . . . .
C61 C62 C63 C58 -1.7(12) . . . .
N5 C64A C65A N8 -2(3) . . . .
N5 C64B C65B N8 -2(3) . . . .
C72 C67 C68 C69 -10.9(15) . . . .
N8 C67 C68 C69 179.6(8) . . . .
C67 C68 C69 C79 1.7(15) . . . .
C68 C67 C72 C71 14.9(14) . . . .
N8 C67 C72 C71 -175.3(7) . . . .
C79 C71 C72 C67 -9.8(12) . . . .
C27 C26 C74 C30 -2.2(13) . . . .
C25 C26 C74 C30 179.5(7) . . . .
C29 C30 C74 C26 4.4(13) . . . .
O2 C75 C76A C77A -2(2) . . . .
O1 C75 C76A C77A -169.5(16) . . . .
C76B C75 C76A C77A 95(5) . . . .
O2 C75 C76A C80A 169.9(16) . . . .
O1 C75 C76A C80A 2(2) . . . .
C76B C75 C76A C80A -94(5) . . . .
C80A C76A C77A C78A 16(3) . . . .
C75 C76A C77A C78A -172.8(17) . . . .
C76A C77A C78A C81A -16(3) . . . .
C77A C78A C81A C97A 19(3) . . . .
C77A C78A C81A N6A 164.1(18) . . . .
C78A C81A C97A C80A -20(3) . . . .
N6A C81A C97A C80A -168.8(17) . . . .
C77A C76A C80A C97A -17(3) . . . .
C75 C76A C80A C97A 171.3(17) . . . .
C81A C97A C80A C76A 18(3) . . . .
O2 C75 C76B C80B -174.5(16) . . . .
O1 C75 C76B C80B 1(3) . . . .
C76A C75 C76B C80B 94(5) . . . .
O2 C75 C76B C77B -2(2) . . . .
O1 C75 C76B C77B 173.4(16) . . . .
C76A C75 C76B C77B -94(5) . . . .
C80B C76B C77B C78B -9(3) . . . .
C75 C76B C77B C78B 178.8(17) . . . .
C76B C77B C78B C81B 0(3) . . . .
C77B C78B C81B N6B 177(4) . . . .
C77B C78B C81B C97B 22(3) . . . .
N6B C81B C97B C80B 173(4) . . . .
C78B C81B C97B C80B -32(3) . . . .
C77B C76B C80B C97B -3(3) . . . .
C75 C76B C80B C97B 169.6(17) . . . .
C81B C97B C80B C76B 21(3) . . . .
C72 C71 C79 C69 1.4(12) . . . .
C72 C71 C79 C73 179.9(7) . . . .
C68 C69 C79 C71 2.8(13) . . . .
C68 C69 C79 C73 -175.6(8) . . . .
O23 C73 C79 C71 -173.9(6) . . . .
O22 C73 C79 C71 7.7(9) . . . .
O23 C73 C79 C69 4.5(10) . . . .
O22 C73 C79 C69 -173.8(7) . . . .
N8 C66 N5 C64A -16(3) . . . .
N8 C66 N5 C61 178.0(8) . . . .
N8 C66 N5 C64B 12(2) . . . .
C65A C64A N5 C66 11(3) . . . .
C65A C64A N5 C61 177.6(14) . . . .
C65A C64A N5 C64B -76(7) . . . .
C62 C61 N5 C66 -38.6(13) . . . .
C60 C61 N5 C66 142.8(9) . . . .
C62 C61 N5 C64A 156(3) . . . .
C60 C61 N5 C64A -22(3) . . . .
C62 C61 N5 C64B 125(3) . . . .
C60 C61 N5 C64B -54(3) . . . .
C65B C64B N5 C66 -6(3) . . . .
C65B C64B N5 C64A 97(9) . . . .
C65B C64B N5 C61 -171(2) . . . .
C64A C65A N8 C66 -7(3) . . . .
C64A C65A N8 C67 -168.8(17) . . . .
C64A C65A N8 C65B 93(8) . . . .
N5 C66 N8 C65A 13(2) . . . .
N5 C66 N8 C67 176.0(8) . . . .
N5 C66 N8 C65B -14(2) . . . .
C68 C67 N8 C65A 7(3) . . . .
C72 C67 N8 C65A -163(3) . . . .
C68 C67 N8 C66 -152.4(9) . . . .
C72 C67 N8 C66 37.4(13) . . . .
C68 C67 N8 C65B 39(3) . . . .
C72 C67 N8 C65B -131(2) . . . .
C64B C65B N8 C65A -80(8) . . . .
C64B C65B N8 C66 10(3) . . . .
C64B C65B N8 C67 179.7(19) . . . .
O2 C75 O1 In5 9.7(10) . . . .
C76B C75 O1 In5 -165.6(11) . . . .
C76A C75 O1 In5 176.1(11) . . . .
O3 In5 O1 C75 -42.8(5) . . . .
O17 In5 O1 C75 -138.7(5) 4_656 . . .
O21 In5 O1 C75 47.4(5) . . . .
O19 In5 O1 C75 128.7(5) 3_644 . . .
O16 In5 O1 C75 61.8(14) 2_644 . . .
O1 C75 O2 In1 23.2(12) . . . .
C76B C75 O2 In1 -161.5(11) . . . .
C76A C75 O2 In1 -143.2(11) . . . .
O3 In1 O2 C75 -7.3(6) . . . .
O6 In1 O2 C75 158.8(10) . . . .
O7 In1 O2 C75 171.7(7) . . . .
O20 In1 O2 C75 -100.0(6) . . . .
O4 In1 O2 C75 82.9(6) . . . .
O6 In1 O3 In5 144.85(16) . . . .
O7 In1 O3 In5 -44.9(12) . . . .
O20 In1 O3 In5 53.79(18) . . . .
O2 In1 O3 In5 -36.72(18) . . . .
O4 In1 O3 In5 -121.19(17) . . . .
O17 In5 O3 In1 145.93(15) 4_656 . . .
O21 In5 O3 In1 -37.34(17) . . . .
O19 In5 O3 In1 -39.2(10) 3_644 . . .
O1 In5 O3 In1 52.49(17) . . . .
O16 In5 O3 In1 -121.09(17) 2_644 . . .
O5 C41 O4 In1 -11.5(11) . . . .
C42B C41 O4 In1 167(5) . . . .
C42A C41 O4 In1 172(5) . . . .
O3 In1 O4 C41 -98.1(6) . . . .
O6 In1 O4 C41 -2.6(6) . . . .
O7 In1 O4 C41 88.7(6) . . . .
O20 In1 O4 C41 141.7(14) . . . .
O2 In1 O4 C41 171.1(6) . . . .
O4 C41 O5 In2 -12.2(10) . . . 4_556
C42B C41 O5 In2 169(5) . . . 4_556
C42A C41 O5 In2 164(5) . . . 4_556
O3 In1 O6 In2 127.36(15) . . . 4_556
O7 In1 O6 In2 -51.46(17) . . . 4_556
O20 In1 O6 In2 -139.87(17) . . . 4_556
O2 In1 O6 In2 -38.6(13) . . . 4_556
O4 In1 O6 In2 36.74(18) . . . 4_556
O8 C57 O7 In1 -14.4(8) . . . .
C58 C57 O7 In1 162.1(4) . . . .
O3 In1 O7 C57 -128.7(11) . . . .
O6 In1 O7 C57 41.6(5) . . . .
O20 In1 O7 C57 132.3(5) . . . .
O2 In1 O7 C57 -137.0(5) . . . .
O4 In1 O7 C57 -52.3(5) . . . .
O7 C57 O8 In2 -8.5(9) . . . 4_556
C58 C57 O8 In2 175.0(4) . . . 4_556
O6 In2 O9 In3 -136.73(15) 4 . . .
O5 In2 O9 In3 58.5(9) 4 . . .
O25 In2 O9 In3 43.99(17) . . . .
O10 In2 O9 In3 -45.86(18) . . . .
O8 In2 O9 In3 130.74(17) 4 . . .
O13 In3 O9 In2 -140.96(15) . . . .
O12 In3 O9 In2 124.45(17) . . . .
O22 In3 O9 In2 40.2(13) . . . .
O24 In3 O9 In2 -49.13(18) . . . .
O11 In3 O9 In2 39.89(18) . . . .
O11 C56 O10 In2 8.2(10) . . . .
C34B C56 O10 In2 166.5(14) . . . .
C34A C56 O10 In2 -171.4(12) . . . .
O9 In2 O10 C56 23.1(5) . . . .
O6 In2 O10 C56 119.9(5) 4 . . .
O5 In2 O10 C56 -147.8(5) 4 . . .
O25 In2 O10 C56 -67.2(5) . . . .
O8 In2 O10 C56 -111.2(16) 4 . . .
O10 C56 O11 In3 -19.9(11) . . . .
C34B C56 O11 In3 -178.2(15) . . . .
C34A C56 O11 In3 159.6(12) . . . .
O13 In3 O11 C56 -179(100) . . . .
O9 In3 O11 C56 -5.6(7) . . . .
O12 In3 O11 C56 -96.7(7) . . . .
O22 In3 O11 C56 174.4(7) . . . .
O24 In3 O11 C56 86.8(7) . . . .
O14 C25 O12 In3 -2.5(10) . . . .
C26 C25 O12 In3 175.7(4) . . . .
O13 In3 O12 C25 29.4(5) . . . .
O9 In3 O12 C25 125.0(5) . . . .
O22 In3 O12 C25 -61.5(5) . . . .
O24 In3 O12 C25 -115.5(12) . . . .
O11 In3 O12 C25 -143.6(5) . . . .
O9 In3 O13 In4 -137.24(16) . . . .
O12 In3 O13 In4 -45.63(19) . . . .
O22 In3 O13 In4 42.63(18) . . . .
O24 In3 O13 In4 130.15(18) . . . .
O11 In3 O13 In4 35.9(12) . . . .
O17 In4 O13 In3 -143.90(16) . . . .
O14 In4 O13 In3 38.2(2) . . . .
O23 In4 O13 In3 -49.40(18) . . . .
O15 In4 O13 In3 23.0(14) 3_554 . . .
O18 In4 O13 In3 123.37(18) 2_553 . . .
O12 C25 O14 In4 -12.2(11) . . . .
C26 C25 O14 In4 169.5(5) . . . .
O17 In4 O14 C25 -172.6(8) . . . .
O13 In4 O14 C25 -6.9(7) . . . .
O23 In4 O14 C25 84.8(7) . . . .
O15 In4 O14 C25 171.3(7) 3_554 . . .
O18 In4 O14 C25 -97.9(7) 2_553 . . .
O16 C18 O15 In4 -14.8(11) . . . 3_554
C19 C18 O15 In4 167.6(4) . . . 3_554
O15 C18 O16 In5 -3.1(11) . . . 2_654
C19 C18 O16 In5 174.5(4) . . . 2_654
O13 In4 O17 In5 -132.55(15) . . . 4_455
O14 In4 O17 In5 33.1(11) . . . 4_455
O23 In4 O17 In5 135.23(17) . . . 4_455
O15 In4 O17 In5 49.01(19) 3_554 . . 4_455
O18 In4 O17 In5 -41.11(18) 2_553 . . 4_455
O19 C1 O18 In4 2.3(11) . . . 2_543
C2 C1 O18 In4 -179.8(4) . . . 2_543
O18 C1 O19 In5 11.3(11) . . . 3_644
C2 C1 O19 In5 -166.5(5) . . . 3_644
O21 C9 O20 In1 5.1(8) . . . .
C53A C9 O20 In1 173(2) . . . .
C53B C9 O20 In1 -170(2) . . . .
O3 In1 O20 C9 -40.8(5) . . . .
O6 In1 O20 C9 -136.3(5) . . . .
O7 In1 O20 C9 132.3(5) . . . .
O2 In1 O20 C9 50.0(5) . . . .
O4 In1 O20 C9 79.3(17) . . . .
O20 C9 O21 In5 27.6(9) . . . .
C53A C9 O21 In5 -141(2) . . . .
C53B C9 O21 In5 -157(2) . . . .
O3 In5 O21 C9 -8.4(5) . . . .
O17 In5 O21 C9 143.0(10) 4_656 . . .
O19 In5 O21 C9 171.3(5) 3_644 . . .
O1 In5 O21 C9 -100.5(5) . . . .
O16 In5 O21 C9 81.2(5) 2_644 . . .
O23 C73 O22 In3 9.6(10) . . . .
C79 C73 O22 In3 -172.2(4) . . . .
O13 In3 O22 C73 -19.9(6) . . . .
O9 In3 O22 C73 159.0(10) . . . .
O12 In3 O22 C73 74.6(6) . . . .
O24 In3 O22 C73 -111.4(6) . . . .
O11 In3 O22 C73 159.3(6) . . . .
O22 C73 O23 In4 -22.2(9) . . . .
C79 C73 O23 In4 159.6(4) . . . .
O17 In4 O23 C73 135.9(5) . . . .
O13 In4 O23 C73 39.7(5) . . . .
O14 In4 O23 C73 -52.3(5) . . . .
O15 In4 O23 C73 -133.7(5) 3_554 . . .
O18 In4 O23 C73 -72.2(12) 2_553 . . .
O25 C17 O24 In3 -6.2(10) . . . .
C14 C17 O24 In3 173.4(4) . . . .
O13 In3 O24 C17 125.6(5) . . . .
O9 In3 O24 C17 30.0(5) . . . .
O12 In3 O24 C17 -89.3(13) . . . .
O22 In3 O24 C17 -143.4(5) . . . .
O11 In3 O24 C17 -61.4(5) . . . .
O24 C17 O25 In2 -2.7(11) . . . .
C14 C17 O25 In2 177.8(5) . . . .
O9 In2 O25 C17 -16.7(6) . . . .
O6 In2 O25 C17 169.1(9) 4 . . .
O5 In2 O25 C17 165.6(7) 4 . . .
O10 In2 O25 C17 77.7(6) . . . .
O8 In2 O25 C17 -105.6(6) 4 . . .
C12 C11 N2A C8A 168.9(12) . . . .
C16 C11 N2A C8A -18.2(19) . . . .
N2B C11 N2A C8A 67(3) . . . .
C12 C11 N2A C84A 9.3(19) . . . .
C16 C11 N2A C84A -177.9(13) . . . .
N2B C11 N2A C84A -92(3) . . . .
C8A N2A C84A C10A 1.4(19) . . . .
C11 N2A C84A C10A 161.4(14) . . . .
N2A C84A C10A N1A 0.8(18) . . . .
C6 C5 N1A C8A 48.7(19) . . . .
C4 C5 N1A C8A -151.7(14) . . . .
N1B C5 N1A C8A -66(5) . . . .
C6 C5 N1A C10A -135.1(15) . . . .
C4 C5 N1A C10A 25(2) . . . .
N1B C5 N1A C10A 110(6) . . . .
C84A C10A N1A C8A -2.8(19) . . . .
C84A C10A N1A C5 -179.2(15) . . . .
C84A N2A C8A N1A -3.0(18) . . . .
C11 N2A C8A N1A -164.8(12) . . . .
C5 N1A C8A N2A -179.8(14) . . . .
C10A N1A C8A N2A 3.4(17) . . . .
C12 C11 N2B C8B 177(3) . . . .
C16 C11 N2B C8B 22(4) . . . .
N2A C11 N2B C8B -88(4) . . . .
C12 C11 N2B C84B -13(4) . . . .
C16 C11 N2B C84B -168(3) . . . .
N2A C11 N2B C84B 83(4) . . . .
C8B N2B C84B C10B 8(5) . . . .
C11 N2B C84B C10B -163(3) . . . .
N2B C84B C10B N1B 7(4) . . . .
C84B C10B N1B C8B -21(5) . . . .
C84B C10B N1B C5 170(3) . . . .
C6 C5 N1B C8B 35(5) . . . .
C4 C5 N1B C8B -146(3) . . . .
N1A C5 N1B C8B 110(7) . . . .
C6 C5 N1B C10B -158(3) . . . .
C4 C5 N1B C10B 22(4) . . . .
N1A C5 N1B C10B -83(5) . . . .
C11 N2B C8B N1B 151(3) . . . .
C84B N2B C8B N1B -20(4) . . . .
C10B N1B C8B N2B 24(4) . . . .
C5 N1B C8B N2B -167(3) . . . .
N6A C98A N7A C37A -167(2) . . . .
N6A C98A N7A C83B -6.1(19) . . . .
C36A C37A N7A C98A -152(3) . . . .
C38A C37A N7A C98A 43(5) . . . .
C36A C37A N7A C83B 50(5) . . . .
C38A C37A N7A C83B -115(3) . . . .
C98A N7A C83B C82A 21(2) . . . .
C37A N7A C83B C82A 179(2) . . . .
N7A C83B C82A N6A -22(2) . . . .
N7A C98A N6A C81A 170.8(17) . . . .
N7A C98A N6A C82A -7.5(19) . . . .
C78A C81A N6A C98A -7(3) . . . .
C97A C81A N6A C98A 142.6(17) . . . .
C78A C81A N6A C82A 170.7(18) . . . .
C97A C81A N6A C82A -39(3) . . . .
C83B C82A N6A C98A 21(2) . . . .
C83B C82A N6A C81A -158(2) . . . .
N6B C98B N7B C83A -31(5) . . . .
N6B C98B N7B C37B -175(5) . . . .
C36B C37B N7B C98B -172(6) . . . .
C38B C37B N7B C98B 19(7) . . . .
C36B C37B N7B C83A 44(7) . . . .
C38B C37B N7B C83A -125(4) . . . .
C98B N7B C83A C82B 25(7) . . . .
C37B N7B C83A C82B 176(5) . . . .
N7B C83A C82B N6B -6(7) . . . .
C78B C81B N6B C98B 3(7) . . . .
C97B C81B N6B C98B 160(4) . . . .
C78B C81B N6B C82B 148(4) . . . .
C97B C81B N6B C82B -55(6) . . . .
N7B C98B N6B C81B 175(5) . . . .
N7B C98B N6B C82B 27(6) . . . .
C83A C82B N6B C81B -162(5) . . . .
C83A C82B N6B C98B -12(8) . . . .
C46A C85A N9A C86A 136(6) . . . .
C44A C85A N9A C86A -13(7) . . . .
C46A C85A N9A C88A -52(4) . . . .
C44A C85A N9A C88A 159(3) . . . .
C85A N9A C88A C87A -174(3) . . . .
C86A N9A C88A C87A 0(6) . . . .
N9A C88A C87A N10A 18(3) . . . .
C88A C87A N10A C99B -163(3) . . . 2_654
C88A C87A N10A C86A -31(5) . . . .
C85A N9A C86A N10A 153(3) . . . .
C88A N9A C86A N10A -20(7) . . . .
C99B N10A C86A N9A 170(4) 2_654 . . .
C87A N10A C86A N9A 32(7) . . . .
C46B C85B N9B C86B 153(6) . . . .
C44B C85B N9B C86B -40(7) . . . .
C46B C85B N9B C88B -24(5) . . . .
C44B C85B N9B C88B 144(3) . . . .
C85B N9B C88B C87B 166(3) . . . .
C86B N9B C88B C87B -11(6) . . . .
N9B C88B C87B N10B 6(3) . . . .
C88B C87B N10B C86B 0(5) . . . .
C88B C87B N10B C99A -174(3) . . . 2_654
C85B N9B C86B N10B -166(4) . . . .
C88B N9B C86B N10B 11(8) . . . .
C99A N10B C86B N9B 168(4) 2_654 . . .
C87B N10B C86B N9B -7(8) . . . .
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 -0.008 -0.005 -0.002 15542 4748 ' '
