#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511961.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_4511961
loop_
_publ_author_name
'Cho, Eun-Young'
'Gu, Ja-Min'
'Choi, In-Hwan'
'Kim, Wan-Seok'
'Hwang, Yong-Kyung'
'Huh, Seong'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Encapsulation of Various Guests by an Anionic In-Metal--Organic Framework
 Containing Tritopic BTB Ligand: Crystal Structure of Reichardt’s
 Dye Captured in an In-Metal--Organic Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5026
_journal_paper_doi               10.1021/cg5005837
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C185 H75 In4 N O34'
_chemical_formula_weight         3314.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   45.597(6)
_cell_length_b                   45.597(6)
_cell_length_c                   40.718(8)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.44
_cell_volume                     73314(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1972
_diffrn_reflns_av_unetI/netI     0.4580
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            154276
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         38108
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.3237
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.3075
_reflns_number_gt                6578
_reflns_number_total             38108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC988834_revised.cif
_cod_data_source_block           ye140sadr-3s_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511961--4511963.cif.
;
_cod_original_cell_volume        73314(21)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4511961
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
In1 In 0.240656(17) 1.064410(17) 0.457801(16) 0.0996(3) Uani 1 1 d .
In2 In 0.069166(15) 0.828802(15) 0.794546(14) 0.0791(2) Uani 1 1 d .
O11 O 0.2614(2) 1.0745(2) 0.50587(15) 0.157(3) Uani 1 1 d .
O12 O 0.2307(2) 1.0228(3) 0.4944(2) 0.185(4) Uani 1 1 d .
O13 O 0.0962(2) 0.8624(2) 0.75095(19) 0.127(3) Uani 1 1 d .
O14 O 0.12985(17) 0.86215(18) 0.78906(19) 0.130(3) Uani 1 1 d .
O15 O 0.45389(17) 1.09498(19) 0.75408(17) 0.145(2) Uani 1 1 d D
O16 O 0.43946(13) 1.04672(17) 0.77533(16) 0.125(2) Uani 1 1 d D
O21 O 0.0346(2) 0.79617(17) 0.83641(16) 0.117(2) Uani 1 1 d .
O22 O 0.09048(19) 0.8242(2) 0.84359(17) 0.141(3) Uani 1 1 d .
O23 O -0.11696(19) 0.58694(19) 1.09360(17) 0.134(3) Uani 1 1 d .
O24 O -0.1180(4) 0.6262(4) 1.1209(3) 0.134(6) Uiso 0.50 1 d PD
O24# O -0.1267(3) 0.6284(3) 1.1050(3) 0.089(4) Uiso 0.50 1 d PD
O25 O 0.21265(18) 0.8181(2) 1.1248(2) 0.156(3) Uani 1 1 d D
O26 O 0.2348(2) 0.8154(2) 1.0793(2) 0.153(3) Uani 1 1 d D
O31 O 0.03035(16) 0.84499(16) 0.78176(18) 0.109(2) Uani 1 1 d .
O32 O 0.07242(18) 0.87573(15) 0.81692(15) 0.107(2) Uani 1 1 d .
O41 O 0.1950(2) 1.0744(3) 0.4818(3) 0.195(4) Uani 1 1 d D
O42 O 0.18677(15) 1.0381(2) 0.4477(2) 0.168(3) Uani 1 1 d D
C11 C 0.2534(7) 1.0516(11) 0.5161(4) 0.45(3) Uani 1 1 d .
C12 C 0.2537(4) 1.0384(3) 0.5362(8) 0.228(11) Uani 1 1 d .
C13 C 0.2770(4) 1.0585(4) 0.5691(4) 0.181(6) Uani 1 1 d .
H13 H 0.2900 1.0817 0.5656 0.217 Uiso 1 1 calc R
C14 C 0.2823(3) 1.0490(4) 0.6015(3) 0.171(5) Uani 1 1 d .
H14 H 0.2977 1.0651 0.6159 0.206 Uiso 1 1 calc R
C15 C 0.2637(3) 1.0154(4) 0.6104(3) 0.142(5) Uani 1 1 d .
C16 C 0.2423(3) 0.9922(3) 0.5842(5) 0.194(8) Uani 1 1 d .
H16 H 0.2294 0.9688 0.5865 0.233 Uiso 1 1 calc R
C17 C 0.2439(5) 1.0105(9) 0.5538(3) 0.303(19) Uani 1 1 d .
H17 H 0.2313 0.9932 0.5389 0.363 Uiso 1 1 calc R
C18 C 0.2683(3) 1.0083(3) 0.6459(3) 0.116(3) Uani 1 1 d .
C19 C 0.2412(3) 0.9848(3) 0.6634(3) 0.122(4) Uani 1 1 d .
H19 H 0.2200 0.9750 0.6536 0.147 Uiso 1 1 calc R
C110 C 0.2433(3) 0.9748(3) 0.6950(3) 0.099(3) Uani 1 1 d .
C111 C 0.2749(3) 0.9896(3) 0.7091(2) 0.107(3) Uani 1 1 d .
H111 H 0.2768 0.9833 0.7303 0.128 Uiso 1 1 calc R
C112 C 0.3036(3) 1.0132(3) 0.6935(2) 0.096(3) Uani 1 1 d .
C113 C 0.3006(3) 1.0231(3) 0.6617(3) 0.121(3) Uani 1 1 d .
H113 H 0.3197 1.0394 0.6507 0.145 Uiso 1 1 calc R
C114 C 0.2144(2) 0.95054(17) 0.7136(2) 0.117(4) Uani 1 1 d G
C115 C 0.1821(3) 0.94339(19) 0.70448(15) 0.137(4) Uani 1 1 d G
H115 H 0.1794 0.9555 0.6876 0.164 Uiso 1 1 calc R
C116 C 0.15389(17) 0.9181(2) 0.7206(2) 0.144(4) Uani 1 1 d G
H116 H 0.1323 0.9133 0.7145 0.172 Uiso 1 1 calc R
C117 C 0.15797(19) 0.89991(17) 0.7458(2) 0.122(4) Uani 1 1 d GD
C118 C 0.1903(2) 0.9071(2) 0.7550(2) 0.24(3) Uiso 0.50 1 d PG
C119 C 0.21846(17) 0.9324(3) 0.7389(3) 0.202(7) Uani 1 1 d GD
C68# C 0.1899(3) 0.9041(3) 0.7513(5) 0.096(12) Uiso 0.50 1 d PD
C120 C 0.1238(4) 0.8713(3) 0.7634(4) 0.125(5) Uani 1 1 d .
C121 C 0.3379(3) 1.0281(3) 0.7088(2) 0.098(3) Uani 1 1 d .
C122 C 0.3450(3) 1.0065(3) 0.7285(3) 0.126(4) Uani 1 1 d .
H122 H 0.3284 0.9839 0.7313 0.151 Uiso 1 1 calc R
C123 C 0.3761(3) 1.0185(3) 0.7435(3) 0.122(4) Uani 1 1 d .
H123 H 0.3805 1.0040 0.7559 0.146 Uiso 1 1 calc R
C124 C 0.4005(2) 1.0521(3) 0.7401(3) 0.115(4) Uani 1 1 d D
C125 C 0.3936(3) 1.0715(3) 0.7215(3) 0.130(4) Uani 1 1 d .
H125 H 0.4100 1.0943 0.7197 0.157 Uiso 1 1 calc R
C126 C 0.3632(3) 1.0602(3) 0.7043(3) 0.133(4) Uani 1 1 d .
H126 H 0.3606 1.0746 0.6900 0.159 Uiso 1 1 calc R
C127 C 0.4333(2) 1.0646(2) 0.7573(3) 0.021(4) Uiso 0.40 1 d PD
C67# C 0.4349(2) 1.06357(19) 0.7538(2) 0.38(4) Uiso 0.60 1 d PD
C21 C 0.0620(4) 0.8053(3) 0.8532(3) 0.115(4) Uani 1 1 d .
C22 C 0.0547(2) 0.7898(2) 0.88851(15) 0.110(3) Uani 1 1 d GD
C23 C 0.0261(2) 0.7598(2) 0.8978(2) 0.103(7) Uiso 0.50 1 d PG
C24 C 0.02292(17) 0.74797(19) 0.9298(2) 0.072(5) Uiso 0.50 1 d PG
C25 C 0.0484(2) 0.7662(2) 0.95254(16) 0.110(3) Uani 1 1 d GD
C26 C 0.07696(18) 0.7963(2) 0.94329(19) 0.059(4) Uiso 0.50 1 d PG
C27 C 0.08011(19) 0.80806(18) 0.9113(2) 0.090(6) Uiso 0.50 1 d PG
C23# C 0.0229(3) 0.7723(5) 0.9032(4) 0.119(8) Uiso 0.50 1 d PD
C24# C 0.0199(3) 0.7617(5) 0.9357(4) 0.093(6) Uiso 0.50 1 d PD
C26# C 0.0774(4) 0.7754(7) 0.9342(6) 0.198(12) Uiso 0.50 1 d PD
C27# C 0.0823(5) 0.7902(8) 0.9033(7) 0.219(14) Uiso 0.50 1 d PD
C28 C 0.0469(3) 0.7517(3) 0.9855(2) 0.097(3) Uani 1 1 d .
C29 C 0.0166(3) 0.7275(2) 1.0007(2) 0.102(3) Uani 1 1 d .
H29 H -0.0040 0.7194 0.9899 0.122 Uiso 1 1 calc R
C210 C 0.0177(2) 0.7157(2) 1.0321(2) 0.094(3) Uani 1 1 d .
C211 C 0.0481(3) 0.7274(2) 1.0490(2) 0.102(3) Uani 1 1 d .
H211 H 0.0486 0.7196 1.0699 0.122 Uiso 1 1 calc R
C212 C 0.0782(3) 0.7516(3) 1.0331(3) 0.100(3) Uani 1 1 d .
C213 C 0.0765(2) 0.7619(2) 1.0028(2) 0.096(3) Uani 1 1 d .
H213 H 0.0967 0.7771 0.9926 0.115 Uiso 1 1 calc R
C214 C -0.0153(2) 0.6902(2) 1.04839(17) 0.107(3) Uani 1 1 d GD
C215 C -0.0428(3) 0.69544(19) 1.0498(2) 0.114(6) Uiso 0.60 1 d PG
C216 C -0.0727(2) 0.6716(3) 1.0648(2) 0.126(6) Uiso 0.60 1 d PG
C217 C -0.07512(17) 0.6425(2) 1.07841(19) 0.113(3) Uani 1 1 d GD
C218 C -0.0476(2) 0.63726(18) 1.0770(2) 0.100(5) Uiso 0.60 1 d PG
C219 C -0.01773(19) 0.6611(3) 1.0620(2) 0.106(5) Uiso 0.60 1 d PG
C15# C -0.0281(7) 0.6976(7) 1.0762(5) 0.185(13) Uiso 0.40 1 d PD
C16# C -0.0564(6) 0.6739(3) 1.0934(5) 0.130(9) Uiso 0.40 1 d PD
C18# C -0.0643(5) 0.6329(4) 1.0506(4) 0.118(8) Uiso 0.40 1 d PD
C19# C -0.0376(4) 0.6593(3) 1.0339(4) 0.098(7) Uiso 0.40 1 d PD
C220 C -0.1084(2) 0.6166(3) 1.0966(2) 0.104(3) Uani 1 1 d D
C221 C 0.1110(3) 0.7637(2) 1.0515(3) 0.094(3) Uani 1 1 d .
C222 C 0.1148(3) 0.7697(3) 1.0851(3) 0.133(4) Uani 1 1 d .
H222 H 0.0964 0.7650 1.0985 0.160 Uiso 1 1 calc R
C223 C 0.1479(4) 0.7833(3) 1.0983(3) 0.134(4) Uani 1 1 d .
H223 H 0.1509 0.7867 1.1208 0.161 Uiso 1 1 calc R
C224 C 0.1757(3) 0.7917(2) 1.0788(4) 0.107(3) Uani 1 1 d D
C225 C 0.1709(3) 0.7836(3) 1.0481(3) 0.127(4) Uani 1 1 d .
H225 H 0.1893 0.7867 1.0356 0.153 Uiso 1 1 calc R
C226 C 0.1410(3) 0.7711(3) 1.0333(2) 0.122(4) Uani 1 1 d .
H226 H 0.1394 0.7671 1.0108 0.146 Uiso 1 1 calc R
C227 C 0.2089(3) 0.8083(3) 1.0957(2) 0.125(5) Uani 1 1 d D
C31 C 0.0466(3) 0.8696(3) 0.7988(3) 0.098(3) Uani 1 1 d .
C32 C 0.0361(2) 0.8967(2) 0.8030(2) 0.121(4) Uani 1 1 d GD
C33 C 0.0518(3) 0.9222(3) 0.8262(3) 0.097(7) Uiso 0.50 1 d PG
C34 C 0.0412(4) 0.9458(3) 0.8305(3) 0.161(12) Uiso 0.50 1 d PG
C35 C 0.0150(4) 0.9438(3) 0.8115(4) 0.102(7) Uiso 0.50 1 d PGD
C36 C -0.0007(3) 0.9183(3) 0.7882(3) 0.119(9) Uiso 0.50 1 d PG
C37 C 0.0098(2) 0.89472(19) 0.7840(2) 0.160(5) Uani 1 1 d GD
C38 C 0.0085(4) 0.9725(3) 0.8111(4) 0.074(5) Uiso 0.50 1 d PD
C39 C -0.0263(4) 0.9668(5) 0.8146(5) 0.112(7) Uiso 0.50 1 d PD
C33# C 0.0575(4) 0.9301(3) 0.8124(6) 0.125(8) Uiso 0.50 1 d PD
C34# C 0.0473(4) 0.9540(5) 0.8151(5) 0.106(7) Uiso 0.50 1 d PD
C35# C 0.0213(4) 0.9487(4) 0.7937(5) 0.100(6) Uiso 0.50 1 d PD
C36# C 0.0036(6) 0.9203(4) 0.7739(5) 0.142(9) Uiso 0.50 1 d PD
C38# C 0.0103(5) 0.9741(5) 0.7899(5) 0.119(7) Uiso 0.50 1 d PD
C39# C -0.0253(4) 0.9654(4) 0.7949(4) 0.079(6) Uiso 0.50 1 d PD
C41 C 0.1735(4) 1.0519(4) 0.4636(3) 0.070(5) Uiso 0.50 1 d PD
C42 C 0.1382(8) 1.0249(16) 0.456(2) 0.52(5) Uiso 0.50 1 d PD
C41# C 0.1781(3) 1.0582(5) 0.4580(5) 0.55(7) Uiso 0.50 1 d PD
C42# C 0.1414(4) 1.0440(3) 0.4638(3) 0.047(4) Uiso 0.50 1 d PD
C43 C 0.1265(3) 1.0606(3) 0.4789(3) 0.146(4) Uani 1 1 d D
C44 C 0.0905(3) 1.0470(3) 0.4737(3) 0.120(4) Uani 1 1 d .
H44 H 0.0801 1.0575 0.4842 0.143 Uiso 1 1 calc R
C45 C 0.0717(3) 1.0203(3) 0.4549(3) 0.118(4) Uani 1 1 d .
C46 C 0.0858(4) 1.0036(3) 0.4396(3) 0.146(5) Uani 1 1 d .
H46 H 0.0727 0.9845 0.4268 0.176 Uiso 1 1 calc R
C47 C 0.1214(3) 1.0164(3) 0.4438(3) 0.171(7) Uani 1 1 d D
C51 C 1.00567(13) 0.78972(19) 0.6805(2) 0.094(5) Uiso 0.50 1 d PGD
C52 C 1.03119(13) 0.78164(14) 0.67754(18) 0.098(6) Uiso 0.50 1 d PG
H52 H 1.0259 0.7591 0.6783 0.117 Uiso 0.50 1 calc PR
C53 C 1.06460(13) 0.80720(13) 0.67339(11) 0.082(5) Uiso 0.50 1 d PG
C54 C 1.07250(14) 0.84084(13) 0.67220(17) 0.102(6) Uiso 0.50 1 d PG
H54 H 1.0948 0.8579 0.6694 0.123 Uiso 0.50 1 calc PR
C55 C 1.04698(18) 0.84892(17) 0.6752(2) 0.104(6) Uiso 0.50 1 d PGD
N51 N 1.01357(16) 0.8234(2) 0.67932(18) 0.102(4) Uiso 0.50 1 d PGD
C57 C 1.09311(14) 0.80201(15) 0.66891(13) 0.096(5) Uiso 0.50 1 d PG
C58 C 1.0896(2) 0.77716(19) 0.64688(19) 0.127(7) Uiso 0.50 1 d PG
H58 H 1.0695 0.7648 0.6353 0.153 Uiso 0.50 1 calc PR
C59 C 1.1161(2) 0.7708(2) 0.6422(2) 0.164(9) Uiso 0.50 1 d PG
H59 H 1.1138 0.7542 0.6275 0.197 Uiso 0.50 1 calc PR
C510 C 1.1462(2) 0.7893(3) 0.6596(2) 0.215(12) Uiso 0.50 1 d PG
H510 H 1.1639 0.7851 0.6565 0.258 Uiso 0.50 1 calc PR
C511 C 1.14968(17) 0.8142(3) 0.6816(2) 0.133(7) Uiso 0.50 1 d PG
H511 H 1.1698 0.8266 0.6932 0.160 Uiso 0.50 1 calc PR
C512 C 1.12315(14) 0.8205(2) 0.68627(18) 0.078(5) Uiso 0.50 1 d PG
H512 H 1.1255 0.8371 0.7010 0.094 Uiso 0.50 1 calc PR
O51 O 0.9001(3) 0.8438(4) 0.6926(4) 0.208(7) Uiso 0.50 1 d PD
C513 C 0.98950(19) 0.83705(14) 0.6861(3) 0.170(9) Uiso 0.50 1 d PGD
C514 C 0.9786(3) 0.84519(19) 0.6574(2) 0.207(11) Uiso 0.50 1 d PG
H514 H 0.9905 0.8484 0.6379 0.248 Uiso 0.50 1 calc PR
C515 C 0.9499(3) 0.8486(2) 0.6579(2) 0.221(12) Uiso 0.50 1 d PGD
C516 C 0.9322(3) 0.8438(2) 0.6870(3) 0.283(17) Uiso 0.50 1 d PGD
C517 C 0.9431(3) 0.83565(19) 0.7156(2) 0.149(8) Uiso 0.50 1 d PGD
C518 C 0.9717(3) 0.83228(16) 0.7152(2) 0.126(7) Uiso 0.50 1 d PG
H518 H 0.9790 0.8268 0.7344 0.151 Uiso 0.50 1 calc PR
C519 C 0.96982(14) 0.76379(15) 0.6862(3) 0.106(6) Uiso 0.50 1 d PGD
C524 C 0.9623(2) 0.74415(18) 0.7144(3) 0.118(6) Uiso 0.50 1 d PG
H524 H 0.9790 0.7491 0.7300 0.141 Uiso 0.50 1 calc PR
C529 C 0.9298(3) 0.71709(17) 0.7193(3) 0.194(11) Uiso 0.50 1 d PG
H529 H 0.9247 0.7040 0.7382 0.232 Uiso 0.50 1 calc PR
C530 C 0.90477(18) 0.70965(14) 0.6959(3) 0.162(9) Uiso 0.50 1 d PG
H530 H 0.8830 0.6915 0.6992 0.194 Uiso 0.50 1 calc PR
C531 C 0.9123(2) 0.72928(17) 0.6677(3) 0.149(8) Uiso 0.50 1 d PG
H531 H 0.8956 0.7243 0.6521 0.179 Uiso 0.50 1 calc PR
C532 C 0.9448(2) 0.75635(17) 0.66283(19) 0.152(8) Uiso 0.50 1 d PG
H532 H 0.9498 0.7695 0.6440 0.182 Uiso 0.50 1 calc PR
C49 C 0.0117(3) 0.9772(3) 0.4547(3) 0.123(4) Uani 1 1 d .
H49 H 0.0196 0.9621 0.4543 0.147 Uiso 1 1 calc R
C520 C 1.0548(2) 0.88353(17) 0.6839(4) 0.158(9) Uiso 0.50 1 d PGD
C539 C 1.05873(19) 0.9047(2) 0.7101(3) 0.202(11) Uiso 0.50 1 d PG
H539 H 1.0570 0.8970 0.7315 0.243 Uiso 0.50 1 calc PR
C540 C 1.0652(3) 0.93746(16) 0.7043(4) 0.38(2) Uiso 0.50 1 d PG
H540 H 1.0679 0.9516 0.7219 0.456 Uiso 0.50 1 calc PR
C541 C 1.0677(3) 0.9490(2) 0.6723(5) 0.33(2) Uiso 0.50 1 d PG
H541 H 1.0721 0.9710 0.6684 0.396 Uiso 0.50 1 calc PR
C542 C 1.0638(3) 0.9279(4) 0.6460(4) 0.47(3) Uiso 0.50 1 d PG
H542 H 1.0655 0.9356 0.6246 0.568 Uiso 0.50 1 calc PR
C543 C 1.0573(3) 0.8951(3) 0.6518(3) 0.266(15) Uiso 0.50 1 d PG
H543 H 1.0546 0.8809 0.6343 0.319 Uiso 0.50 1 calc PR
C526 C 0.92931(19) 0.8306(3) 0.7494(2) 0.153(8) Uiso 0.50 1 d PGD
C527 C 0.9273(3) 0.8063(3) 0.7712(3) 0.198(11) Uiso 0.50 1 d PG
H527 H 0.9334 0.7906 0.7645 0.238 Uiso 0.50 1 calc PR
C533 C 0.9161(3) 0.8054(4) 0.8032(3) 0.39(3) Uiso 0.50 1 d PG
H533 H 0.9147 0.7891 0.8178 0.463 Uiso 0.50 1 calc PR
C537 C 0.9070(3) 0.8289(5) 0.8133(2) 0.289(17) Uiso 0.50 1 d PG
H537 H 0.8996 0.8283 0.8346 0.347 Uiso 0.50 1 calc PR
C544 C 0.9091(3) 0.8532(4) 0.7914(4) 0.271(16) Uiso 0.50 1 d PG
H544 H 0.9030 0.8690 0.7981 0.325 Uiso 0.50 1 calc PR
C528 C 0.9202(2) 0.8541(4) 0.7594(3) 0.186(10) Uiso 0.50 1 d PG
H528 H 0.9216 0.8704 0.7448 0.223 Uiso 0.50 1 calc PR
C48 C 0.0334(3) 1.0117(4) 0.4549(2) 0.109(3) Uani 1 1 d .
C525 C 0.9381(4) 0.8609(6) 0.6300(5) 0.214(12) Uiso 0.50 1 d PGD
C545 C 0.9297(5) 0.8863(5) 0.6280(4) 0.287(17) Uiso 0.50 1 d PG
H545 H 0.9347 0.9013 0.6454 0.345 Uiso 0.50 1 calc PR
C546 C 0.9140(5) 0.8893(5) 0.6000(6) 0.229(13) Uiso 0.50 1 d PG
H546 H 0.9084 0.9062 0.5987 0.275 Uiso 0.50 1 calc PR
C547 C 0.9066(5) 0.8669(7) 0.5740(4) 0.285(17) Uiso 0.50 1 d PG
H547 H 0.8961 0.8689 0.5553 0.342 Uiso 0.50 1 calc PR
C548 C 0.9150(5) 0.8415(6) 0.5760(5) 0.33(2) Uiso 0.50 1 d PG
H548 H 0.9100 0.8265 0.5586 0.390 Uiso 0.50 1 calc PR
C549 C 0.9307(5) 0.8385(5) 0.6040(7) 0.220(12) Uiso 0.50 1 d PG
H549 H 0.9363 0.8215 0.6054 0.264 Uiso 0.50 1 calc PR
O1W O 0.1667 0.8333 0.8333 0.271(7) Uiso 1 2 d S
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
O11 In1 O42 123.6(3) . .
O11 In1 O25 77.5(3) . 6_464
O42 In1 O25 122.5(3) . 6_464
O11 In1 O12 57.1(3) . .
O42 In1 O12 87.9(3) . .
O25 In1 O12 134.6(4) 6_464 .
O11 In1 O15 128.2(3) . 8_664
O42 In1 O15 81.1(4) . 8_664
O25 In1 O15 130.5(3) 6_464 8_664
O12 In1 O15 82.8(3) . 8_664
O11 In1 O16 87.2(3) . 8_664
O42 In1 O16 136.5(4) . 8_664
O25 In1 O16 91.3(3) 6_464 8_664
O12 In1 O16 85.0(3) . 8_664
O15 In1 O16 55.4(2) 8_664 8_664
O11 In1 O26 133.6(4) . 6_464
O42 In1 O26 87.3(3) . 6_464
O25 In1 O26 56.1(3) 6_464 6_464
O12 In1 O26 168.7(4) . 6_464
O15 In1 O26 86.4(3) 8_664 6_464
O16 In1 O26 91.5(3) 8_664 6_464
O11 In1 O41 85.5(3) . .
O42 In1 O41 50.8(4) . .
O25 In1 O41 84.5(3) 6_464 .
O12 In1 O41 93.2(3) . .
O15 In1 O41 131.9(3) 8_664 .
O16 In1 O41 172.2(4) 8_664 .
O26 In1 O41 91.6(3) 6_464 .
O11 In1 C11 22.1(10) . .
O42 In1 C11 111.8(7) . .
O25 In1 C11 99.6(10) 6_464 .
O12 In1 C11 35.0(10) . .
O15 In1 C11 111.1(9) 8_664 .
O16 In1 C11 85.1(5) 8_664 .
O26 In1 C11 155.4(10) 6_464 .
O41 In1 C11 89.1(6) . .
O11 In1 C127 108.3(3) . 8_664
O42 In1 C127 108.8(4) . 8_664
O25 In1 C127 112.8(3) 6_464 8_664
O12 In1 C127 82.4(4) . 8_664
O15 In1 C127 27.72(12) 8_664 8_664
O16 In1 C127 27.74(12) 8_664 8_664
O26 In1 C127 89.5(4) 6_464 8_664
O41 In1 C127 159.5(3) . 8_664
C11 In1 C127 98.3(7) . 8_664
O11 In1 C227 105.5(3) . 6_464
O42 In1 C227 106.1(3) . 6_464
O25 In1 C227 27.98(15) 6_464 6_464
O12 In1 C227 162.3(3) . 6_464
O15 In1 C227 109.5(3) 8_664 6_464
O16 In1 C227 91.6(3) 8_664 6_464
O26 In1 C227 28.12(13) 6_464 6_464
O41 In1 C227 87.7(3) . 6_464
C11 In1 C227 127.5(10) . 6_464
C127 In1 C227 102.5(4) 8_664 6_464
O11 In1 C67# 110.8(3) . 8_664
O42 In1 C67# 108.9(4) . 8_664
O25 In1 C67# 110.2(3) 6_464 8_664
O12 In1 C67# 86.2(4) . 8_664
O15 In1 C67# 27.87(12) 8_664 8_664
O16 In1 C67# 27.89(12) 8_664 8_664
O26 In1 C67# 85.7(3) 6_464 8_664
O41 In1 C67# 159.7(3) . 8_664
C11 In1 C67# 101.6(7) . 8_664
C127 In1 C67# 3.8(4) 8_664 8_664
C227 In1 C67# 98.9(3) 6_464 8_664
O24 In2 O32 159.8(3) 9_454 .
O24 In2 O13 103.3(5) 9_454 .
O32 In2 O13 85.3(3) . .
O24 In2 O22 75.8(3) 9_454 .
O32 In2 O22 84.6(3) . .
O13 In2 O22 129.6(3) . .
O24 In2 O31 139.9(3) 9_454 .
O32 In2 O31 58.8(2) . .
O13 In2 O31 81.4(3) . .
O22 In2 O31 131.6(3) . .
O24 In2 O21 83.2(5) 9_454 .
O32 In2 O21 90.7(2) . .
O13 In2 O21 170.5(3) . .
O22 In2 O21 58.3(2) . .
O31 In2 O21 89.2(3) . .
O24 In2 O23 55.8(3) 9_454 9_454
O32 In2 O23 143.4(3) . 9_454
O13 In2 O23 91.0(3) . 9_454
O22 In2 O23 123.8(3) . 9_454
O31 In2 O23 84.6(3) . 9_454
O21 In2 O23 87.0(3) . 9_454
O24 In2 O24# 19.4(4) 9_454 9_454
O32 In2 O24# 158.1(3) . 9_454
O13 In2 O24# 83.8(4) . 9_454
O22 In2 O24# 87.7(4) . 9_454
O31 In2 O24# 137.4(3) . 9_454
O21 In2 O24# 102.6(4) . 9_454
O23 In2 O24# 55.9(3) 9_454 9_454
O24 In2 O14 84.1(4) 9_454 .
O32 In2 O14 85.9(3) . .
O13 In2 O14 55.7(3) . .
O22 In2 O14 74.4(3) . .
O31 In2 O14 127.1(3) . .
O21 In2 O14 132.7(3) . .
O23 In2 O14 121.4(3) 9_454 .
O24# In2 O14 72.2(3) 9_454 .
O24 In2 C31 167.6(4) 9_454 .
O32 In2 C31 30.6(3) . .
O13 In2 C31 80.8(3) . .
O22 In2 C31 110.9(4) . .
O31 In2 C31 28.3(2) . .
O21 In2 C31 91.5(3) . .
O23 In2 C31 112.9(3) 9_454 .
O24# In2 C31 160.9(4) 9_454 .
O14 In2 C31 107.5(3) . .
O24 In2 C21 77.7(4) 9_454 .
O32 In2 C21 87.4(3) . .
O13 In2 C21 157.4(4) . .
O22 In2 C21 28.1(3) . .
O31 In2 C21 112.8(4) . .
O21 In2 C21 30.3(3) . .
O23 In2 C21 107.3(4) 9_454 .
O24# In2 C21 95.3(4) 9_454 .
O14 In2 C21 102.5(4) . .
C31 In2 C21 103.2(4) . .
O24 In2 C220 28.97(15) 9_454 9_454
O32 In2 C220 171.1(3) . 9_454
O13 In2 C220 92.1(3) . 9_454
O22 In2 C220 103.5(3) . 9_454
O31 In2 C220 112.4(3) . 9_454
O21 In2 C220 90.5(3) . 9_454
O23 In2 C220 28.0(2) 9_454 9_454
O24# In2 C220 28.81(12) 9_454 9_454
O14 In2 C220 99.7(3) . 9_454
C31 In2 C220 140.6(4) . 9_454
C21 In2 C220 98.0(3) . 9_454
C11 O11 In1 105(2) . .
C11 O12 In1 83.8(11) . .
C120 O13 In2 91.2(9) . .
C120 O14 In2 84.9(9) . .
C127 O15 C67# 8.2(8) . .
C127 O15 In1 92.4(6) . 6_465
C67# O15 In1 93.3(6) . 6_465
C127 O16 C67# 8.2(8) . .
C127 O16 In1 91.4(6) . 6_465
C67# O16 In1 92.2(6) . 6_465
C21 O21 In2 86.8(7) . .
C21 O22 In2 89.6(7) . .
C220 O23 In2 88.8(6) . 5_565
O24# O24 C220 71.5(5) . .
O24# O24 In2 90.1(17) . 5_565
C220 O24 In2 90.7(10) . 5_565
O24 O24# C220 71.5(5) . .
O24 O24# In2 70.4(16) . 5_565
C220 O24# In2 84.5(8) . 5_565
C227 O25 In1 95.3(6) . 8_665
C227 O26 In1 90.5(6) . 8_665
C31 O31 In2 87.5(7) . .
C31 O32 In2 86.8(6) . .
C41# O41 C41 16.0(16) . .
C41# O41 In1 85.0(8) . .
C41 O41 In1 90.0(10) . .
C41# O42 C41 15.9(16) . .
C41# O42 In1 102.6(8) . .
C41 O42 In1 108.8(10) . .
O11 C11 C12 147(5) . .
O11 C11 O12 113.5(12) . .
C12 C11 O12 99(4) . .
O11 C11 In1 52.4(10) . .
C12 C11 In1 161(4) . .
O12 C11 In1 61.2(4) . .
C11 C12 C17 154(4) . .
C11 C12 C13 121(3) . .
C17 C12 C13 85(2) . .
C14 C13 C12 136.3(15) . .
C14 C13 C17 95.8(10) . .
C12 C13 C17 40.5(9) . .
C14 C13 H13 111.8 . .
C12 C13 H13 111.8 . .
C17 C13 H13 152.3 . .
C15 C14 C13 118.1(12) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C14 C15 C16 115.2(12) . .
C14 C15 C18 114.4(14) . .
C16 C15 C18 130.4(13) . .
C17 C16 C15 111.9(14) . .
C17 C16 H16 124.0 . .
C15 C16 H16 124.0 . .
C12 C17 C16 153(3) . .
C12 C17 C13 55(2) . .
C16 C17 C13 98.8(11) . .
C12 C17 H17 103.4 . .
C16 C17 H17 103.4 . .
C13 C17 H17 157.1 . .
C19 C18 C113 116.7(10) . .
C19 C18 C15 119.8(11) . .
C113 C18 C15 123.3(11) . .
C18 C19 C110 124.1(10) . .
C18 C19 H19 117.9 . .
C110 C19 H19 117.9 . .
C111 C110 C19 116.9(10) . .
C111 C110 C114 119.4(10) . .
C19 C110 C114 123.7(11) . .
C112 C111 C110 123.5(9) . .
C112 C111 H111 118.2 . .
C110 C111 H111 118.2 . .
C111 C112 C113 118.2(10) . .
C111 C112 C121 122.5(10) . .
C113 C112 C121 119.3(10) . .
C112 C113 C18 120.6(10) . .
C112 C113 H113 119.7 . .
C18 C113 H113 119.7 . .
C119 C114 C115 120.0 . .
C119 C114 C110 120.2(9) . .
C115 C114 C110 119.6(9) . .
C114 C115 C116 120.0 . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 C68# 118.7(4) . .
C118 C117 C68# 8.1(12) . .
C116 C117 C120 116.5(8) . .
C118 C117 C120 123.5(8) . .
C68# C117 C120 124.2(8) . .
C119 C118 C117 120.0 . .
C118 C119 C114 120.0 . .
C118 C119 C68# 8.1(12) . .
C114 C119 C68# 118.7(4) . .
C119 C68# C117 120.0(2) . .
O14 C120 O13 128.2(15) . .
O14 C120 C117 111.6(13) . .
O13 C120 C117 120.1(12) . .
O14 C120 In2 67.5(8) . .
O13 C120 In2 60.7(8) . .
C117 C120 In2 175.6(8) . .
C126 C121 C122 117.3(11) . .
C126 C121 C112 124.7(11) . .
C122 C121 C112 117.9(10) . .
C123 C122 C121 121.0(11) . .
C123 C122 H122 119.5 . .
C121 C122 H122 119.5 . .
C124 C123 C122 119.9(11) . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C125 C124 C123 118.2(10) . .
C125 C124 C127 123.0(12) . .
C123 C124 C127 118.9(11) . .
C125 C124 C67# 122.7(12) . .
C123 C124 C67# 118.6(11) . .
C127 C124 C67# 6.9(7) . .
C124 C125 C126 124.4(11) . .
C124 C125 H125 117.8 . .
C126 C125 H125 117.8 . .
C121 C126 C125 118.9(11) . .
C121 C126 H126 120.5 . .
C125 C126 H126 120.5 . .
O16 C127 O15 120.7(9) . .
O16 C127 C124 123.1(9) . .
O15 C127 C124 116.1(9) . .
O16 C127 In1 60.9(5) . 6_465
O15 C127 In1 59.9(5) . 6_465
C124 C127 In1 173.1(9) . 6_465
O16 C67# O15 117.8(9) . .
O16 C67# C124 121.0(9) . .
O15 C67# C124 114.3(9) . .
O16 C67# In1 59.9(5) . 6_465
O15 C67# In1 58.9(5) . 6_465
C124 C67# In1 163.3(7) . 6_465
O22 C21 O21 125.2(11) . .
O22 C21 C22 122.0(12) . .
O21 C21 C22 112.7(12) . .
O22 C21 In2 62.3(6) . .
O21 C21 In2 62.9(5) . .
C22 C21 In2 175.6(10) . .
C23 C22 C27 120.0 . .
C23 C22 C27# 107.0(12) . .
C27 C22 C27# 39.0(14) . .
C23 C22 C23# 28.8(11) . .
C27 C22 C23# 112.0(8) . .
C27# C22 C23# 119.8(15) . .
C23 C22 C21 125.3(8) . .
C27 C22 C21 114.7(8) . .
C27# C22 C21 114.0(14) . .
C23# C22 C21 125.6(11) . .
C23# C23 C22 75.7(6) . .
C23# C23 C24 89.7(13) . .
C22 C23 C24 120.0 . .
C23# C23 C24# 61.5(14) . .
C22 C23 C24# 108.4(6) . .
C24 C23 C24# 28.2(7) . .
C24# C24 C25 74.5(5) . .
C24# C24 C23 90.2(12) . .
C25 C24 C23 120.0 . .
C24# C24 C23# 63.8(13) . .
C25 C24 C23# 109.7(7) . .
C23 C24 C23# 26.5(8) . .
C24 C25 C26 120.0 . .
C24 C25 C26# 101.9(12) . .
C26 C25 C26# 43.5(12) . .
C24 C25 C24# 31.2(9) . .
C26 C25 C24# 111.0(8) . .
C26# C25 C24# 117.3(15) . .
C24 C25 C28 120.0(7) . .
C26 C25 C28 119.7(7) . .
C26# C25 C28 116.3(14) . .
C24# C25 C28 123.5(9) . .
C26# C26 C27 88.6(14) . .
C26# C26 C25 68.2(6) . .
C27 C26 C25 120.0 . .
C26# C26 C27# 55.3(13) . .
C27 C26 C27# 33.3(9) . .
C25 C26 C27# 103.9(10) . .
C27# C27 C26 91.3(15) . .
C27# C27 C22 70.5(7) . .
C26 C27 C22 120.0 . .
C27# C27 C26# 54.4(15) . .
C26 C27 C26# 37.1(8) . .
C22 C27 C26# 99.7(10) . .
C23 C23# C24# 93(2) . .
C23 C23# C22 75.5(6) . .
C24# C23# C22 120.2(15) . .
C23 C23# C24 63.8(15) . .
C24# C23# C24 28.8(10) . .
C22 C23# C24 109.8(11) . .
C24 C24# C23# 87(2) . .
C24 C24# C25 74.3(5) . .
C23# C24# C25 119.6(15) . .
C24 C24# C23 61.5(12) . .
C23# C24# C23 25.9(11) . .
C25 C24# C23 108.0(10) . .
C26 C26# C25 68.2(6) . .
C26 C26# C27# 87(3) . .
C25 C26# C27# 122(2) . .
C26 C26# C27 54.4(13) . .
C25 C26# C27 101.4(14) . .
C27# C26# C27 32.8(17) . .
C27 C27# C22 70.5(7) . .
C27 C27# C26# 93(3) . .
C22 C27# C26# 117(2) . .
C27 C27# C26 55.4(16) . .
C22 C27# C26 102.4(15) . .
C26# C27# C26 37.5(16) . .
C213 C28 C29 116.8(9) . .
C213 C28 C25 119.6(10) . .
C29 C28 C25 123.6(9) . .
C210 C29 C28 119.6(9) . .
C210 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C211 C210 C29 121.6(9) . .
C211 C210 C214 119.5(8) . .
C29 C210 C214 118.9(9) . .
C210 C211 C212 117.8(8) . .
C210 C211 H211 121.1 . .
C212 C211 H211 121.1 . .
C213 C212 C211 119.2(9) . .
C213 C212 C221 123.5(10) . .
C211 C212 C221 117.2(9) . .
C212 C213 C28 125.0(9) . .
C212 C213 H213 117.5 . .
C28 C213 H213 117.5 . .
C19# C214 C215 85.8(10) . .
C19# C214 C219 62.2(9) . .
C215 C214 C219 120.0 . .
C19# C214 C15# 114.2(15) . .
C215 C214 C15# 53.2(14) . .
C219 C214 C15# 93.7(13) . .
C19# C214 C210 122.2(11) . .
C215 C214 C210 121.3(8) . .
C219 C214 C210 118.7(8) . .
C15# C214 C210 123.0(13) . .
C15# C215 C216 87.8(11) . .
C15# C215 C214 63.4(7) . .
C216 C215 C214 120.0 . .
C15# C215 C19# 93.8(12) . .
C216 C215 C19# 88.3(5) . .
C214 C215 C19# 47.1(5) . .
C15# C215 C16# 44.4(10) . .
C216 C215 C16# 43.5(6) . .
C214 C215 C16# 92.2(8) . .
C19# C215 C16# 91.1(8) . .
C16# C216 C215 91.8(9) . .
C16# C216 C217 60.8(6) . .
C215 C216 C217 120.0 . .
C16# C216 C15# 49.0(8) . .
C215 C216 C15# 42.8(7) . .
C217 C216 C15# 92.8(10) . .
C18# C217 C218 54.5(10) . .
C18# C217 C216 96.1(9) . .
C218 C217 C216 120.0 . .
C18# C217 C16# 123.5(14) . .
C218 C217 C16# 93.1(11) . .
C216 C217 C16# 58.5(11) . .
C18# C217 C220 120.5(10) . .
C218 C217 C220 120.4(8) . .
C216 C217 C220 119.6(8) . .
C16# C217 C220 115.7(12) . .
C18# C218 C217 62.7(5) . .
C18# C218 C219 91.6(8) . .
C217 C218 C219 120.0 . .
C18# C218 C19# 45.0(7) . .
C217 C218 C19# 87.0(7) . .
C219 C218 C19# 47.1(5) . .
C18# C218 C16# 93.4(9) . .
C217 C218 C16# 43.5(6) . .
C219 C218 C16# 91.2(6) . .
C19# C218 C16# 87.9(9) . .
C218 C219 C214 120.0 . .
C218 C219 C19# 87.8(7) . .
C214 C219 C19# 58.9(5) . .
C218 C219 C18# 41.7(5) . .
C214 C219 C18# 94.4(7) . .
C19# C219 C18# 46.4(6) . .
C218 C219 C15# 88.7(7) . .
C214 C219 C15# 43.2(6) . .
C19# C219 C15# 82.8(11) . .
C18# C219 C15# 89.2(9) . .
C215 C15# C16# 97(2) . .
C215 C15# C214 63.4(7) . .
C16# C15# C214 124(2) . .
C215 C15# C216 49.3(11) . .
C16# C15# C216 47.5(15) . .
C214 C15# C216 95.7(13) . .
C215 C15# C219 91.4(7) . .
C16# C15# C219 90.7(19) . .
C214 C15# C219 43.1(6) . .
C216 C15# C219 92.0(10) . .
C216 C16# C15# 84(2) . .
C216 C16# C217 60.7(6) . .
C15# C16# C217 116(2) . .
C216 C16# C215 44.7(7) . .
C15# C16# C215 38.8(16) . .
C217 C16# C215 89.7(10) . .
C216 C16# C218 88.7(6) . .
C15# C16# C218 89.1(18) . .
C217 C16# C218 43.5(6) . .
C215 C16# C218 88.3(8) . .
C218 C18# C217 62.8(5) . .
C218 C18# C19# 94.6(18) . .
C217 C18# C19# 114.8(16) . .
C218 C18# C219 46.7(7) . .
C217 C18# C219 92.3(10) . .
C19# C18# C219 48.5(12) . .
C18# C19# C214 123.4(17) . .
C18# C19# C219 85.1(16) . .
C214 C19# C219 58.9(5) . .
C18# C19# C215 98.7(15) . .
C214 C19# C215 47.1(5) . .
C219 C19# C215 91.7(5) . .
C18# C19# C218 40.4(12) . .
C214 C19# C218 90.3(9) . .
C219 C19# C218 45.2(6) . .
C215 C19# C218 92.4(8) . .
O23 C220 O24# 126.7(12) . .
O23 C220 O24 119.7(13) . .
O24# C220 O24 37.0(8) . .
O23 C220 C217 116.5(8) . .
O24# C220 C217 114.1(11) . .
O24 C220 C217 119.2(12) . .
O23 C220 In2 63.2(6) . 5_565
O24# C220 In2 66.7(7) . 5_565
O24 C220 In2 60.4(9) . 5_565
C217 C220 In2 178.3(7) . 5_565
C222 C221 C226 116.7(10) . .
C222 C221 C212 124.4(11) . .
C226 C221 C212 118.8(10) . .
C221 C222 C223 117.3(11) . .
C221 C222 H222 121.3 . .
C223 C222 H222 121.3 . .
C224 C223 C222 122.4(10) . .
C224 C223 H223 118.8 . .
C222 C223 H223 118.8 . .
C225 C224 C223 118.5(10) . .
C225 C224 C227 125.4(12) . .
C223 C224 C227 116.1(12) . .
C224 C225 C226 123.4(11) . .
C224 C225 H225 118.3 . .
C226 C225 H225 118.3 . .
C225 C226 C221 121.3(10) . .
C225 C226 H226 119.4 . .
C221 C226 H226 119.4 . .
O25 C227 O26 118.1(9) . .
O25 C227 C224 123.0(10) . .
O26 C227 C224 118.6(9) . .
O25 C227 In1 56.8(5) . 8_665
O26 C227 In1 61.4(5) . 8_665
C224 C227 In1 175.3(8) . 8_665
O31 C31 O32 126.6(11) . .
O31 C31 C32 121.1(10) . .
O32 C31 C32 112.2(10) . .
O31 C31 In2 64.2(6) . .
O32 C31 In2 62.6(6) . .
C32 C31 In2 174.6(8) . .
C33 C32 C33# 27.0(11) . .
C33 C32 C37 120.0 . .
C33# C32 C37 109.6(10) . .
C33 C32 C31 120.6(8) . .
C33# C32 C31 125.3(11) . .
C37 C32 C31 119.3(8) . .
C33# C33 C34 83.2(18) . .
C33# C33 C32 76.5(6) . .
C34 C33 C32 120.0 . .
C33# C33 C34# 57.4(18) . .
C34 C33 C34# 25.8(9) . .
C32 C33 C34# 108.4(7) . .
C34# C34 C33 96.2(16) . .
C34# C34 C35 68.7(18) . .
C33 C34 C35 120.0 . .
C34# C34 C33# 70.1(16) . .
C33 C34 C33# 26.1(10) . .
C35 C34 C33# 108.6(9) . .
C34# C34 C35# 45.6(16) . .
C33 C34 C35# 109.7(6) . .
C35 C34 C35# 24.0(8) . .
C33# C34 C35# 90.9(11) . .
C35# C35 C34# 79.2(16) . .
C35# C35 C36 64.0(16) . .
C34# C35 C36 113.0(8) . .
C35# C35 C34 108.7(17) . .
C34# C35 C34 30.4(11) . .
C36 C35 C34 120.0 . .
C35# C35 C38 86.8(17) . .
C34# C35 C38 111.9(13) . .
C36 C35 C38 119.1(11) . .
C34 C35 C38 119.8(11) . .
C35# C35 C38# 57.9(14) . .
C34# C35 C38# 109.6(13) . .
C36 C35 C38# 95.9(10) . .
C34 C35 C38# 132.4(10) . .
C38 C35 C38# 30.0(8) . .
C35# C35 C36# 47.4(16) . .
C34# C35 C36# 104.2(12) . .
C36 C35 C36# 16.7(9) . .
C34 C35 C36# 119.7(6) . .
C38 C35 C36# 113.2(12) . .
C38# C35 C36# 85.9(11) . .
C36# C36 C35# 89(2) . .
C36# C36 C35 122(2) . .
C35# C36 C35 33.4(10) . .
C36# C36 C37 77.4(6) . .
C35# C36 C37 118.7(9) . .
C35 C36 C37 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 C36# 25.3(12) . .
C32 C37 C36# 129.7(10) . .
C38# C38 C39 91(2) . 2_675
C38# C38 C39 99.3(19) . .
C39 C38 C39 112.5(16) 2_675 .
C38# C38 C35 91.6(16) . .
C39 C38 C35 125.4(16) 2_675 .
C39 C38 C35 120.8(16) . .
C38# C38 C39# 68.9(15) . .
C39 C38 C39# 115.9(10) 2_675 .
C39 C38 C39# 30.7(10) . .
C35 C38 C39# 115.8(13) . .
C38# C38 C35# 64.4(12) . .
C39 C38 C35# 115.4(17) 2_675 .
C39 C38 C35# 129.2(16) . .
C35 C38 C35# 28.1(9) . .
C39# C38 C35# 108.9(13) . .
C38# C38 C39# 61.5(18) . 2_675
C39 C38 C39# 29.5(10) 2_675 2_675
C39 C38 C39# 112.8(10) . 2_675
C35 C38 C39# 123.1(12) . 2_675
C39# C38 C39# 100.4(14) . 2_675
C35# C38 C39# 100.8(12) . 2_675
C39# C39 C38 91(3) . 3_465
C39# C39 C38 80(2) . .
C38 C39 C38 125.6(15) 3_465 .
C39# C39 C38# 60(2) . 3_465
C38 C39 C38# 31.4(10) 3_465 3_465
C38 C39 C38# 115.6(14) . 3_465
C39# C39 C38# 52.0(15) . .
C38 C39 C38# 114.8(15) 3_465 .
C38 C39 C38# 27.9(9) . .
C38# C39 C38# 93.5(16) 3_465 .
C33 C33# C32 76.5(6) . .
C33 C33# C34# 99(3) . .
C32 C33# C34# 123.7(16) . .
C33 C33# C34 71(2) . .
C32 C33# C34 115.1(15) . .
C34# C33# C34 28.7(12) . .
C34 C34# C35 81(2) . .
C34 C34# C33# 81(2) . .
C35 C34# C33# 118.0(16) . .
C34 C34# C35# 113(2) . .
C35 C34# C35# 33.0(11) . .
C33# C34# C35# 113.8(16) . .
C34 C34# C33 58.1(14) . .
C35 C34# C33 109.5(14) . .
C33# C34# C33 23.1(12) . .
C35# C34# C33 119.6(13) . .
C35 C35# C36 82.6(18) . .
C35 C35# C36# 109(2) . .
C36 C35# C36# 26.0(13) . .
C35 C35# C34# 67.8(18) . .
C36 C35# C34# 116.3(15) . .
C36# C35# C34# 124.9(15) . .
C35 C35# C38# 96(2) . .
C36 C35# C38# 116.6(16) . .
C36# C35# C38# 113.7(15) . .
C34# C35# C38# 121.4(16) . .
C35 C35# C38 65.0(14) . .
C36 C35# C38 117.2(14) . .
C36# C35# C38 129.8(15) . .
C34# C35# C38 99.7(14) . .
C38# C35# C38 32.0(9) . .
C35 C35# C34 47.3(13) . .
C36 C35# C34 102.7(12) . .
C36# C35# C34 119.6(13) . .
C34# C35# C34 21.4(11) . .
C38# C35# C34 121.9(15) . .
C38 C35# C34 92.9(11) . .
C36 C36# C37 77.3(6) . .
C36 C36# C35# 65(2) . .
C37 C36# C35# 110.1(13) . .
C36 C36# C35 40.9(16) . .
C37 C36# C35 97.5(11) . .
C35# C36# C35 24.1(10) . .
C38 C38# C39# 86(2) . 2_675
C38 C38# C39# 77.9(19) . .
C39# C38# C39# 114.0(18) 2_675 .
C38 C38# C35# 83.6(17) . .
C39# C38# C35# 119.0(19) 2_675 .
C39# C38# C35# 122.0(18) . .
C38 C38# C39 57.6(17) . 2_675
C39# C38# C39 28.9(10) 2_675 2_675
C39# C38# C39 105.5(15) . 2_675
C35# C38# C39 109.4(14) . 2_675
C38 C38# C35 58.4(12) . .
C39# C38# C35 118.9(18) 2_675 .
C39# C38# C35 105.6(15) . .
C35# C38# C35 26.2(9) . .
C39 C38# C35 97.8(12) 2_675 .
C38 C38# C39 52.8(14) . .
C39# C38# C39 104.3(15) 2_675 .
C39# C38# C39 25.4(9) . .
C35# C38# C39 115.6(15) . .
C39 C38# C39 86.5(16) 2_675 .
C35 C38# C39 92.2(12) . .
C39 C39# C38# 91(3) . 3_465
C39 C39# C38# 103(2) . .
C38# C39# C38# 122.0(18) 3_465 .
C39 C39# C38 69.7(16) . .
C38# C39# C38 126.1(15) 3_465 .
C38# C39# C38 33.3(10) . .
C39 C39# C38 59(2) . 3_465
C38# C39# C38 32.1(9) 3_465 3_465
C38# C39# C38 123.2(15) . 3_465
C38 C39# C38 107.5(13) . 3_465
O41 C41 O42 110.0(15) . .
O41 C41 C42# 121.7(11) . .
O42 C41 C42# 128.1(12) . .
O41 C41 C42 152(4) . .
O42 C41 C42 94(3) . .
C42# C41 C42 35(4) . .
C47 C42 C42# 110(10) . .
C47 C42 C41 151(9) . .
C42# C42 C41 61.6(16) . .
C47 C42 C41# 141(9) . .
C42# C42 C41# 60.9(16) . .
C41 C42 C41# 10.1(10) . .
O41 C41# O42 112.0(15) . .
O41 C41# C42# 111.5(14) . .
O42 C41# C42# 116.0(13) . .
O41 C41# C42 130(3) . .
O42 C41# C42 85(3) . .
C42# C41# C42 31(3) . .
C42 C42# C41 83(3) . .
C42 C42# C43 145(3) . .
C41 C42# C43 129.4(14) . .
C42 C42# C47 34(4) . .
C41 C42# C47 112.1(11) . .
C43 C42# C47 118.3(12) . .
C42 C42# C41# 88(3) . .
C41 C42# C41# 12.5(13) . .
C43 C42# C41# 126.0(12) . .
C47 C42# C41# 112.8(10) . .
C42# C43 C44 117.4(11) . .
C45 C44 C43 123.6(11) . .
C45 C44 H44 118.2 . .
C43 C44 H44 118.2 . .
C44 C45 C46 120.2(12) . .
C44 C45 C48 110.9(12) . .
C46 C45 C48 128.9(12) . .
C45 C46 C47 118.1(11) . .
C45 C46 H46 120.9 . .
C47 C46 H46 120.9 . .
C42 C47 C42# 36(6) . .
C42 C47 C46 149(6) . .
C42# C47 C46 122.3(11) . .
C52 C51 N51 120.0 . .
C52 C51 C519 122.5(5) . .
N51 C51 C519 117.4(5) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 C57 114.7 . .
C52 C53 C57 125.2 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
N51 C55 C54 120.0 . .
N51 C55 C520 116.3(5) . .
C54 C55 C520 121.2(6) . .
C55 N51 C51 120.0 . .
C55 N51 C513 112.8(4) . .
C51 N51 C513 126.8(4) . .
C512 C57 C58 120.0 . .
C512 C57 C53 122.0 . .
C58 C57 C53 118.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C510 C59 C58 120.0 . .
C510 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C510 C511 120.0 . .
C59 C510 H510 120.0 . .
C511 C510 H510 120.0 . .
C510 C511 C512 120.0 . .
C510 C511 H511 120.0 . .
C512 C511 H511 120.0 . .
C57 C512 C511 120.0 . .
C57 C512 H512 120.0 . .
C511 C512 H512 120.0 . .
C514 C513 C518 120.0 . .
C514 C513 N51 112.4(7) . .
C518 C513 N51 124.7(6) . .
C515 C514 C513 120.0 . .
C515 C514 H514 120.0 . .
C513 C514 H514 120.0 . .
C514 C515 C516 120.0 . .
C514 C515 C525 125.0(12) . .
C516 C515 C525 114.6(12) . .
C515 C516 C517 120.0 . .
C515 C516 O51 129.2(10) . .
C517 C516 O51 110.7(10) . .
C518 C517 C516 120.0 . .
C518 C517 C526 110.1(8) . .
C516 C517 C526 129.8(8) . .
C517 C518 C513 120.0 . .
C517 C518 H518 120.0 . .
C513 C518 H518 120.0 . .
C532 C519 C524 120.0 . .
C532 C519 C51 122.1(7) . .
C524 C519 C51 117.5(7) . .
C519 C524 C529 120.0 . .
C519 C524 H524 120.0 . .
C529 C524 H524 120.0 . .
C530 C529 C524 120.0 . .
C530 C529 H529 120.0 . .
C524 C529 H529 120.0 . .
C531 C530 C529 120.0 . .
C531 C530 H530 120.0 . .
C529 C530 H530 120.0 . .
C530 C531 C532 120.0 . .
C530 C531 H531 120.0 . .
C532 C531 H531 120.0 . .
C519 C532 C531 120.0 . .
C519 C532 H532 120.0 . .
C531 C532 H532 120.0 . .
C48 C49 C48 116.7(12) 3_465 .
C48 C49 H49 121.6 3_465 .
C48 C49 H49 121.6 . .
C539 C520 C543 120.0 . .
C539 C520 C55 143.6(9) . .
C543 C520 C55 96.4(9) . .
C540 C539 C520 120.0 . .
C540 C539 H539 120.0 . .
C520 C539 H539 120.0 . .
C539 C540 C541 120.0 . .
C539 C540 H540 120.0 . .
C541 C540 H540 120.0 . .
C540 C541 C542 120.0 . .
C540 C541 H541 120.0 . .
C542 C541 H541 120.0 . .
C543 C542 C541 120.0 . .
C543 C542 H542 120.0 . .
C541 C542 H542 120.0 . .
C542 C543 C520 120.0 . .
C542 C543 H543 120.0 . .
C520 C543 H543 120.0 . .
C527 C526 C528 120.0 . .
C527 C526 C517 124.9(8) . .
C528 C526 C517 115.0(7) . .
C526 C527 C533 120.0 . .
C526 C527 H527 120.0 . .
C533 C527 H527 120.0 . .
C537 C533 C527 120.0 . .
C537 C533 H533 120.0 . .
C527 C533 H533 120.0 . .
C533 C537 C544 120.0 . .
C533 C537 H537 120.0 . .
C544 C537 H537 120.0 . .
C528 C544 C537 120.0 . .
C528 C544 H544 120.0 . .
C537 C544 H544 120.0 . .
C544 C528 C526 120.0 . .
C544 C528 H528 120.0 . .
C526 C528 H528 120.0 . .
C49 C48 C49 123.3(12) 2_675 .
C49 C48 C45 125.7(14) 2_675 .
C49 C48 C45 111.0(14) . .
C545 C525 C549 120.0 . .
C545 C525 C515 132(2) . .
C549 C525 C515 108(2) . .
C546 C545 C525 120.0 . .
C546 C545 H545 120.0 . .
C525 C545 H545 120.0 . .
C547 C546 C545 120.0 . .
C547 C546 H546 120.0 . .
C545 C546 H546 120.0 . .
C546 C547 C548 120.0 . .
C546 C547 H547 120.0 . .
C548 C547 H547 120.0 . .
C549 C548 C547 120.0 . .
C549 C548 H548 120.0 . .
C547 C548 H548 120.0 . .
C548 C549 C525 120.0 . .
C548 C549 H549 120.0 . .
C525 C549 H549 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O11 2.122(7) .
In1 O42 2.167(6) .
In1 O25 2.228(7) 6_464
In1 O12 2.273(10) .
In1 O15 2.288(7) 8_664
In1 O16 2.310(6) 8_664
In1 O26 2.329(7) 6_464
In1 O41 2.538(9) .
In1 C11 2.580(8) .
In1 C127 2.644(9) 8_664
In1 C227 2.652(10) 6_464
In1 C67# 2.669(9) 8_664
In2 O24 2.244(15) 9_454
In2 O32 2.261(6) .
In2 O13 2.266(7) .
In2 O22 2.277(7) .
In2 O31 2.292(6) .
In2 O21 2.294(6) .
In2 O23 2.305(7) 9_454
In2 O24# 2.382(12) 9_454
In2 O14 2.411(7) .
In2 C31 2.543(12) .
In2 C21 2.572(11) .
In2 C220 2.582(11) 9_454
O11 C11 1.01(3) .
O12 C11 1.49(4) .
O13 C120 1.224(13) .
O14 C120 1.208(12) .
O15 C127 1.231(2) .
O15 C67# 1.249(2) .
O15 In1 2.288(7) 6_465
O16 C127 1.231(2) .
O16 C67# 1.249(2) .
O16 In1 2.310(6) 6_465
O21 C21 1.298(12) .
O22 C21 1.210(14) .
O23 C220 1.210(10) .
O23 In2 2.305(7) 5_565
O24 O24# 0.793(18) .
O24 C220 1.251(2) .
O24 In2 2.244(15) 5_565
O24# C220 1.250(2) .
O24# In2 2.382(12) 5_565
O25 C227 1.249(2) .
O25 In1 2.228(7) 8_665
O26 C227 1.250(2) .
O26 In1 2.328(7) 8_665
O31 C31 1.208(11) .
O32 C31 1.296(10) .
O41 C41# 1.230(2) .
O41 C41 1.249(2) .
O42 C41# 1.240(2) .
O42 C41 1.249(2) .
C11 C12 1.02(3) .
C12 C17 1.33(3) .
C12 C13 1.67(3) .
C13 C14 1.445(15) .
C13 C17 2.04(3) .
C13 H13 0.9300 .
C14 C15 1.378(14) .
C14 H14 0.9300 .
C15 C16 1.476(16) .
C15 C18 1.520(14) .
C16 C17 1.47(2) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.365(11) .
C18 C113 1.427(12) .
C19 C110 1.384(11) .
C19 H19 0.9300 .
C110 C111 1.372(11) .
C110 C114 1.441(11) .
C111 C112 1.366(11) .
C111 H111 0.9300 .
C112 C113 1.400(11) .
C112 C121 1.495(12) .
C113 H113 0.9300 .
C114 C119 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
C115 H115 0.9300 .
C116 C117 1.3900 .
C116 H116 0.9300 .
C117 C118 1.3900 .
C117 C68# 1.391(2) .
C117 C120 1.613(15) .
C118 C119 1.3900 .
C119 C68# 1.390(2) .
C121 C126 1.348(12) .
C121 C122 1.429(12) .
C122 C123 1.379(12) .
C122 H122 0.9300 .
C123 C124 1.376(12) .
C123 H123 0.9300 .
C124 C125 1.318(12) .
C124 C127 1.481(2) .
C124 C67# 1.490(2) .
C125 C126 1.402(12) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C127 In1 2.643(9) 6_465
C67# In1 2.669(9) 6_465
C21 C22 1.562(12) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 C27# 1.391(2) .
C22 C23# 1.391(2) .
C23 C23# 0.69(2) .
C23 C24 1.3900 .
C23 C24# 1.581(18) .
C24 C24# 0.75(2) .
C24 C25 1.3900 .
C24 C23# 1.55(2) .
C25 C26 1.3900 .
C25 C26# 1.390(2) .
C25 C24# 1.391(2) .
C25 C28 1.483(10) .
C26 C26# 1.03(3) .
C26 C27 1.3900 .
C26 C27# 1.69(3) .
C27 C27# 0.93(3) .
C27 C26# 1.71(3) .
C23# C24# 1.390(2) .
C26# C27# 1.391(2) .
C28 C213 1.378(11) .
C28 C29 1.411(11) .
C29 C210 1.395(10) .
C29 H29 0.9300 .
C210 C211 1.394(10) .
C210 C214 1.519(10) .
C211 C212 1.416(11) .
C211 H211 0.9300 .
C212 C213 1.338(10) .
C212 C221 1.507(12) .
C213 H213 0.9300 .
C214 C19# 1.390(2) .
C214 C215 1.3900 .
C214 C219 1.3900 .
C214 C15# 1.391(2) .
C215 C15# 1.25(3) .
C215 C216 1.3900 .
C215 C19# 1.892(17) .
C215 C16# 1.97(3) .
C216 C16# 1.36(2) .
C216 C217 1.3900 .
C216 C15# 1.83(3) .
C217 C18# 1.389(2) .
C217 C218 1.3900 .
C217 C16# 1.390(2) .
C217 C220 1.566(11) .
C218 C18# 1.27(2) .
C218 C219 1.3900 .
C218 C19# 1.96(2) .
C218 C16# 2.018(19) .
C219 C19# 1.435(19) .
C219 C18# 1.91(2) .
C219 C15# 2.03(2) .
C15# C16# 1.390(2) .
C18# C19# 1.390(2) .
C220 In2 2.582(11) 5_565
C221 C222 1.390(11) .
C221 C226 1.437(12) .
C222 C223 1.417(14) .
C222 H222 0.9300 .
C223 C224 1.377(13) .
C223 H223 0.9300 .
C224 C225 1.292(12) .
C224 C227 1.480(2) .
C225 C226 1.331(12) .
C225 H225 0.9300 .
C226 H226 0.9300 .
C227 In1 2.652(10) 8_665
C31 C32 1.541(12) .
C32 C33 1.3900 .
C32 C33# 1.390(2) .
C32 C37 1.3900 .
C33 C33# 0.65(3) .
C33 C34 1.3900 .
C33 C34# 1.63(2) .
C34 C34# 0.71(3) .
C34 C35 1.3900 .
C34 C33# 1.46(2) .
C34 C35# 1.79(2) .
C35 C35# 0.77(2) .
C35 C34# 1.31(2) .
C35 C36 1.3900 .
C35 C38 1.482(2) .
C35 C38# 1.74(2) .
C35 C36# 1.79(2) .
C36 C36# 0.61(3) .
C36 C35# 1.26(2) .
C36 C37 1.3900 .
C37 C36# 1.391(2) .
C38 C38# 0.87(2) .
C38 C39 1.407(17) 2_675
C38 C39 1.479(2) .
C38 C39# 1.55(3) .
C38 C35# 1.63(2) .
C38 C39# 1.63(3) 2_675
C39 C39# 0.81(2) .
C39 C38 1.408(17) 3_465
C39 C38# 1.67(3) 3_465
C39 C38# 1.83(2) .
C33# C34# 1.391(2) .
C34# C35# 1.392(2) .
C35# C36# 1.391(2) .
C35# C38# 1.482(2) .
C38# C39# 1.439(19) 2_675
C38# C39# 1.479(2) .
C38# C39 1.67(3) 2_675
C39# C38# 1.439(19) 3_465
C39# C38 1.63(3) 3_465
C41 C42# 1.32(2) .
C41 C42 1.490(2) .
C42 C47 0.83(5) .
C42 C42# 0.87(8) .
C42 C41# 1.69(3) .
C41# C42# 1.480(2) .
C42# C43 1.388(2) .
C42# C47 1.390(2) .
C43 C44 1.450(13) .
C44 C45 1.326(12) .
C44 H44 0.9300 .
C45 C46 1.369(13) .
C45 C48 1.585(14) .
C46 C47 1.438(14) .
C46 H46 0.9300 .
C51 C52 1.3900 .
C51 N51 1.3900 .
C51 C519 1.480(2) .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 C57 1.4450 .
C54 C55 1.3900 .
C54 H54 0.9300 .
C55 N51 1.3900 .
C55 C520 1.477(2) .
N51 C513 1.535(9) .
C57 C512 1.3900 .
C57 C58 1.3901 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C510 1.3898 .
C59 H59 0.9300 .
C510 C511 1.3900 .
C510 H510 0.9300 .
C511 C512 1.3901 .
C511 H511 0.9300 .
C512 H512 0.9300 .
O51 C516 1.481(2) .
C513 C514 1.3900 .
C513 C518 1.3900 .
C514 C515 1.3900 .
C514 H514 0.9300 .
C515 C516 1.3900 .
C515 C525 1.482(2) .
C516 C517 1.3900 .
C517 C518 1.3900 .
C517 C526 1.479(2) .
C518 H518 0.9300 .
C519 C532 1.3900 .
C519 C524 1.3900 .
C524 C529 1.3900 .
C524 H524 0.9300 .
C529 C530 1.3900 .
C529 H529 0.9300 .
C530 C531 1.3898 .
C530 H530 0.9300 .
C531 C532 1.3901 .
C531 H531 0.9300 .
C532 H532 0.9300 .
C49 C48 1.346(11) 3_465
C49 C48 1.375(11) .
C49 H49 0.9300 .
C520 C539 1.3900 .
C520 C543 1.3900 .
C539 C540 1.3900 .
C539 H539 0.9300 .
C540 C541 1.3900 .
C540 H540 0.9300 .
C541 C542 1.3900 .
C541 H541 0.9300 .
C542 C543 1.3900 .
C542 H542 0.9300 .
C543 H543 0.9300 .
C526 C527 1.3900 .
C526 C528 1.3902 .
C527 C533 1.3900 .
C527 H527 0.9300 .
C533 C537 1.3898 .
C533 H533 0.9300 .
C537 C544 1.3901 .
C537 H537 0.9300 .
C544 C528 1.3898 .
C544 H544 0.9300 .
C528 H528 0.9300 .
C48 C49 1.346(11) 2_675
C525 C545 1.3900 .
C525 C549 1.3900 .
C545 C546 1.3900 .
C545 H545 0.9300 .
C546 C547 1.3900 .
C546 H546 0.9300 .
C547 C548 1.3900 .
C547 H547 0.9300 .
C548 C549 1.3900 .
C548 H548 0.9300 .
C549 H549 0.9300 .
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 -0.006 -0.001 36822 12551 ' '
2 0.000 0.000 0.323 306 108 ' '
3 0.000 0.000 0.677 306 110 ' '
4 0.333 0.667 0.990 303 108 ' '
5 0.333 0.667 0.344 302 110 ' '
6 0.667 0.333 0.656 302 108 ' '
7 0.667 0.333 0.010 304 110 ' '
