#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211011.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_7211011
loop_
_publ_author_name
'Gao, Wen-Yang'
'Zhang, Zhuxiu'
'Cash, Lindsay'
'Wojtas, Lukasz'
'Chen, Yu-Sheng'
'Ma, Shengqian'
_publ_section_title
;
 Two rare indium-based porous metal--metalloporphyrin frameworks
 exhibiting interesting CO2 uptake
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9320
_journal_paper_doi               10.1039/c3ce41090k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         In
_chemical_formula_sum            'C72 H40 In2 N4 O10'
_chemical_formula_weight         1350.72
_chemical_melting_point          Not
_chemical_name_common            MMPF-8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 92.6350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.982(2)
_cell_length_b                   21.5588(12)
_cell_length_c                   43.755(2)
_cell_measurement_temperature    100(2)
_cell_volume                     39560(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            147776
_diffrn_reflns_theta_full        11.35
_diffrn_reflns_theta_max         11.35
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10848
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.250(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2786
_refine_ls_number_reflns         34753
_refine_ls_number_restraints     2063
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0994P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                21260
_reflns_number_total             34753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41090k.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        39560(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7211011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
In3 In 0.70749(3) 1.05183(5) 0.50499(2) 0.0762(4) Uani 1 1 d U
In5 In 0.45741(2) 0.54375(5) 0.63047(2) 0.0637(3) Uani 1 1 d U
In2 In 0.73933(3) 1.27178(6) 0.15932(2) 0.0843(4) Uani 1 1 d U
In1 In 0.99522(2) 1.44839(6) -0.08868(2) 0.0760(4) Uani 1 1 d U
In4 In 0.46020(3) 0.74095(8) 0.25595(3) 0.1245(6) Uani 1 1 d U
In7 In 0.18052(3) -0.04412(7) 0.06147(3) 0.1054(5) Uani 1 1 d U
In6 In 0.20736(3) 0.24726(7) 0.38160(3) 0.1052(5) Uani 1 1 d U
In8 In -0.06530(3) -0.26896(8) 0.31204(3) 0.1228(5) Uani 1 1 d U
O16 O 0.2470(3) 0.4344(5) 0.0442(3) 0.103(4) Uani 1 1 d DU
C230 C -0.0129(4) -0.2340(7) 0.2541(4) 0.095(4) Uani 1 1 d DU
O21 O 0.4181(2) 0.5596(5) 0.5913(2) 0.073(3) Uani 1 1 d U
N11 N 0.1610(3) 0.2160(5) 0.3827(2) 0.071(3) Uani 1 1 d U
O18 O 0.6713(3) 0.9535(6) 0.0397(2) 0.101(3) Uani 1 1 d DU
O28 O -0.0024(2) 0.0304(5) 0.5979(2) 0.076(3) Uani 1 1 d U
O7 O 0.5375(3) 0.9438(6) -0.0528(3) 0.110(4) Uani 1 1 d DU
N7 N 0.4625(3) 0.7304(5) 0.2095(2) 0.064(3) Uani 1 1 d U
O23 O 0.4186(2) 0.4704(5) 0.1623(2) 0.073(3) Uani 1 1 d U
O12 O 0.6679(2) 1.0656(5) 0.4661(2) 0.073(3) Uani 1 1 d DU
O4 O 0.9706(3) 1.4697(5) 0.3853(2) 0.081(3) Uani 1 1 d U
C216 C 0.2269(3) 0.3051(5) 0.4457(2) 0.044(3) Uani 1 1 d DU
N5 N 0.4600(3) 0.7539(5) 0.3031(3) 0.077(3) Uani 1 1 d U
O5 O 0.5181(3) 1.1378(5) 0.3885(2) 0.095(3) Uani 1 1 d U
C136 C 0.6657(4) 0.8947(8) 0.0396(3) 0.076(4) Uani 1 1 d DU
O25 O -0.0217(2) 0.0440(4) 0.1569(2) 0.083(3) Uani 1 1 d U
N4 N 0.7413(3) 1.2591(5) 0.1125(2) 0.060(3) Uani 1 1 d U
O2 O 0.9731(2) 1.3732(5) -0.0597(2) 0.071(3) Uani 1 1 d U
N1 N 0.7863(3) 1.3103(5) 0.1600(3) 0.072(3) Uani 1 1 d U
O22 O 0.4338(2) 0.4689(4) 0.6038(2) 0.071(3) Uani 1 1 d U
C177 C 0.2300(3) 0.2607(7) 0.3152(3) 0.069(4) Uani 1 1 d DU
O27 O -0.0177(2) 0.1237(4) 0.6076(2) 0.072(3) Uani 1 1 d U
O1 O 0.9564(2) 1.4702(5) -0.0555(2) 0.071(3) Uani 1 1 d U
C200 C 0.12875(19) 0.2103(4) 0.46121(17) 0.052(3) Uani 1 1 d GU
C212 C 0.13888(17) 0.1769(4) 0.4871(2) 0.072(4) Uani 1 1 d GU
H212 H 0.1605 0.1643 0.4897 0.086 Uiso 1 1 calc R
C211 C 0.1173(2) 0.1620(4) 0.50909(16) 0.088(4) Uani 1 1 d GU
H211 H 0.1243 0.1392 0.5268 0.106 Uiso 1 1 calc R
C203 C 0.0857(2) 0.1803(4) 0.50528(19) 0.061(3) Uani 1 1 d GDU
C202 C 0.07554(16) 0.2137(4) 0.4794(2) 0.093(4) Uani 1 1 d GU
H202 H 0.0539 0.2263 0.4768 0.112 Uiso 1 1 calc R
C201 C 0.0971(2) 0.2286(4) 0.45740(18) 0.100(5) Uani 1 1 d GU
H201 H 0.0902 0.2514 0.4397 0.120 Uiso 1 1 calc R
N12 N 0.2055(2) 0.2740(5) 0.4291(2) 0.054(2) Uani 1 1 d U
N3 N 0.6947(3) 1.2338(6) 0.1597(3) 0.082(3) Uani 1 1 d U
N6 N 0.4144(2) 0.7064(4) 0.2558(2) 0.054(2) Uani 1 1 d U
C213 C 0.1802(3) 0.2576(5) 0.4469(3) 0.049(3) Uani 1 1 d DU
O8 O 0.5193(3) 1.0374(6) -0.0674(3) 0.115(4) Uani 1 1 d DU
O14 O 0.2461(3) 0.5448(6) 0.4733(3) 0.101(4) Uani 1 1 d U
N9 N 0.2482(3) 0.2990(5) 0.3806(2) 0.064(3) Uani 1 1 d U
N10 N 0.2054(3) 0.2457(5) 0.3340(2) 0.065(3) Uani 1 1 d U
O26 O -0.0057(2) -0.0483(5) 0.1689(2) 0.087(3) Uani 1 1 d U
C36 C 0.7135(3) 1.2774(7) 0.2246(3) 0.071(4) Uani 1 1 d DU
C267 C -0.0869(4) -0.2837(8) 0.3792(4) 0.100(5) Uani 1 1 d DU
O24 O 0.4342(2) 0.3706(5) 0.1590(2) 0.076(3) Uani 1 1 d U
O17 O 0.6810(3) 0.8578(5) 0.0260(3) 0.104(4) Uani 1 1 d DU
C27 C 0.92761(19) 1.4836(4) 0.34832(18) 0.048(3) Uani 1 1 d GDU
C26 C 0.92752(19) 1.4202(4) 0.34239(19) 0.065(4) Uani 1 1 d GU
H26 H 0.9429 1.3941 0.3524 0.078 Uiso 1 1 calc R
C25 C 0.9049(2) 1.3951(3) 0.3217(2) 0.063(4) Uani 1 1 d GU
H25 H 0.9049 1.3518 0.3177 0.076 Uiso 1 1 calc R
C24 C 0.88238(19) 1.4333(4) 0.30702(19) 0.057(3) Uani 1 1 d GDU
C30 C 0.8825(2) 1.4967(4) 0.3130(2) 0.085(5) Uani 1 1 d GU
H30 H 0.8671 1.5228 0.3029 0.102 Uiso 1 1 calc R
C29 C 0.9051(2) 1.5218(3) 0.3336(2) 0.072(4) Uani 1 1 d GU
H29 H 0.9051 1.5651 0.3377 0.087 Uiso 1 1 calc R
C141 C 0.5238(4) 0.7854(7) 0.2290(3) 0.089(5) Uani 1 1 d DU
N2 N 0.7387(3) 1.2907(5) 0.2083(2) 0.070(3) Uani 1 1 d U
N13 N -0.0615(3) -0.2859(6) 0.2644(3) 0.090(3) Uani 1 1 d U
C100 C 0.2490(4) 0.5992(9) 0.4693(3) 0.076(5) Uani 1 1 d U
O33 O -0.2960(3) -0.4673(6) 0.0881(3) 0.123(4) Uani 1 1 d U
C142 C 0.5504(4) 0.8227(9) 0.2395(3) 0.122(6) Uani 1 1 d DU
H142 H 0.5651 0.8416 0.2265 0.146 Uiso 1 1 calc R
C231 C -0.0390(4) -0.2681(8) 0.2461(4) 0.103(4) Uani 1 1 d DU
C190 C -0.0047(3) 0.0101(8) 0.1721(3) 0.076(3) Uani 1 1 d DU
C64 C 0.5373(4) 1.0012(8) -0.0511(3) 0.097(5) Uani 1 1 d DU
C108 C 0.3968(3) 0.6842(6) 0.2314(3) 0.055(3) Uani 1 1 d DU
N15 N -0.0629(3) -0.2642(6) 0.3595(3) 0.101(3) Uani 1 1 d U
C126 C 0.4857(3) 0.7445(6) 0.1903(3) 0.062(4) Uani 1 1 d DU
O32 O 0.1415(4) -0.0360(7) 0.0956(4) 0.163(4) Uani 1 1 d U
C69 C 0.7188(3) 1.2351(5) 0.0948(2) 0.048(3) Uani 1 1 d DU
N16 N -0.0196(3) -0.2310(6) 0.3109(3) 0.095(3) Uani 1 1 d U
C17 C 0.8309(3) 1.3587(6) 0.1767(3) 0.059(3) Uani 1 1 d DU
H17 H 0.8458 1.3812 0.1894 0.070 Uiso 1 1 calc R
C109 C 0.4044(3) 0.6853(6) 0.2006(3) 0.059(3) Uani 1 1 d DU
C76 C 0.6241(2) 0.8822(3) 0.4173(2) 0.073(4) Uani 1 1 d GU
H76 H 0.6243 0.8383 0.4158 0.088 Uiso 1 1 calc R
C75 C 0.64508(19) 0.9121(4) 0.43798(18) 0.071(4) Uani 1 1 d GU
H75 H 0.6596 0.8886 0.4506 0.085 Uiso 1 1 calc R
C74 C 0.64477(19) 0.9764(4) 0.44021(17) 0.056(3) Uani 1 1 d GDU
C79 C 0.6235(2) 1.0108(3) 0.4218(2) 0.080(4) Uani 1 1 d GU
H79 H 0.6233 1.0548 0.4233 0.096 Uiso 1 1 calc R
C78 C 0.6025(2) 0.9810(5) 0.40115(18) 0.095(5) Uani 1 1 d GU
H78 H 0.5880 1.0045 0.3886 0.114 Uiso 1 1 calc RD
C77 C 0.6028(2) 0.9167(5) 0.39892(18) 0.077(4) Uani 1 1 d GDU
C123 C 0.4351(3) 0.7059(8) 0.1906(3) 0.093(5) Uani 1 1 d DU
C72 C 0.7652(3) 1.2731(6) 0.0941(3) 0.063(4) Uani 1 1 d DU
C199 C 0.1512(3) 0.2267(7) 0.4369(3) 0.071(4) Uani 1 1 d DU
C217 C 0.1392(5) -0.0938(11) 0.1004(5) 0.133(4) Uani 1 1 d DU
C33 C 0.7618(3) 1.3114(6) 0.2256(3) 0.053(3) Uani 1 1 d DU
C52 C 0.6500(4) 1.1839(8) 0.1746(3) 0.115(6) Uani 1 1 d DU
H52 H 0.6349 1.1668 0.1878 0.138 Uiso 1 1 calc R
C110 C 0.3820(2) 0.6588(4) 0.17723(18) 0.070(4) Uani 1 1 d GU
C111 C 0.3526(2) 0.6866(3) 0.1706(2) 0.069(4) Uani 1 1 d GU
H111 H 0.3470 0.7238 0.1807 0.083 Uiso 1 1 calc R
C112 C 0.33130(18) 0.6600(4) 0.1491(2) 0.090(5) Uani 1 1 d GU
H112 H 0.3112 0.6790 0.1446 0.108 Uiso 1 1 calc R
C113 C 0.3394(2) 0.6057(4) 0.13428(19) 0.075(4) Uani 1 1 d GU
C121 C 0.3688(2) 0.5778(4) 0.1409(2) 0.086(5) Uani 1 1 d GU
H121 H 0.3743 0.5407 0.1308 0.104 Uiso 1 1 calc R
C122 C 0.39005(18) 0.6044(5) 0.1624(2) 0.094(5) Uani 1 1 d GU
H122 H 0.4101 0.5854 0.1669 0.113 Uiso 1 1 calc R
C114 C 0.3158(2) 0.5761(5) 0.1112(2) 0.083(4) Uani 1 1 d GU
C115 C 0.2950(2) 0.6138(4) 0.0939(2) 0.076(4) Uani 1 1 d GU
H115 H 0.2959 0.6576 0.0963 0.091 Uiso 1 1 calc R
C116 C 0.2729(2) 0.5875(5) 0.0732(2) 0.079(4) Uani 1 1 d GU
H116 H 0.2587 0.6132 0.0613 0.094 Uiso 1 1 calc R
C117 C 0.2716(2) 0.5234(5) 0.0697(2) 0.074(4) Uani 1 1 d GU
C119 C 0.2923(3) 0.4857(4) 0.0869(2) 0.104(5) Uani 1 1 d GU
H119 H 0.2914 0.4419 0.0846 0.125 Uiso 1 1 calc R
C120 C 0.3145(2) 0.5120(5) 0.1077(2) 0.087(4) Uani 1 1 d GU
H120 H 0.3287 0.4863 0.1195 0.105 Uiso 1 1 calc R
C159 C 0.2669(3) 0.3250(7) 0.4051(3) 0.079(4) Uani 1 1 d DU
O11 O 0.6845(2) 0.9756(4) 0.4811(2) 0.072(3) Uani 1 1 d DU
C60 C 0.6022(2) 1.0927(4) 0.01394(18) 0.057(3) Uani 1 1 d GU
C61 C 0.5810(2) 1.1276(4) -0.0044(2) 0.099(5) Uani 1 1 d GU
H61 H 0.5807 1.1715 -0.0025 0.119 Uiso 1 1 calc R
C62 C 0.5603(2) 1.0983(5) -0.0255(2) 0.087(4) Uani 1 1 d GU
H62 H 0.5459 1.1221 -0.0380 0.104 Uiso 1 1 calc R
C63 C 0.5608(2) 1.0341(5) -0.0283(2) 0.096(5) Uani 1 1 d GDU
C65 C 0.5820(2) 0.9992(4) -0.0099(2) 0.092(4) Uani 1 1 d GU
H65 H 0.5823 0.9553 -0.0118 0.110 Uiso 1 1 calc R
C66 C 0.6026(2) 1.0285(4) 0.01117(19) 0.074(4) Uani 1 1 d GU
H66 H 0.6171 1.0047 0.0237 0.089 Uiso 1 1 calc R
C1 C 0.9571(3) 1.4136(8) -0.0480(3) 0.052(3) Uani 1 1 d U
O13 O 0.2311(3) 0.6333(6) 0.4796(3) 0.117(4) Uani 1 1 d U
N8 N 0.5059(3) 0.7725(6) 0.2566(3) 0.079(3) Uani 1 1 d U
C106 C 0.3667(3) 0.6677(6) 0.2720(3) 0.074(4) Uani 1 1 d DU
H106 H 0.3502 0.6560 0.2850 0.089 Uiso 1 1 calc R
O31 O 0.1548(3) -0.1201(6) 0.0816(3) 0.121(3) Uani 1 1 d U
C288 C -0.0019(4) -0.2199(9) 0.2851(4) 0.116(5) Uani 1 1 d DU
C87 C 0.4837(4) 0.7838(7) 0.3196(3) 0.086(3) Uani 1 1 d DU
C161 C 0.2939(3) 0.3503(6) 0.3638(3) 0.063(3) Uani 1 1 d DU
H161 H 0.3097 0.3645 0.3506 0.075 Uiso 1 1 calc R
C73 C 0.6667(3) 1.0112(6) 0.4638(3) 0.066(4) Uani 1 1 d DU
C23 C 0.85882(19) 1.4070(4) 0.28244(17) 0.072(4) Uani 1 1 d GDU
C22 C 0.86541(17) 1.3521(4) 0.26728(19) 0.071(4) Uani 1 1 d GU
H22 H 0.8851 1.3313 0.2715 0.085 Uiso 1 1 calc R
C21 C 0.8432(2) 1.3277(3) 0.24597(19) 0.083(5) Uani 1 1 d GU
H21 H 0.8478 1.2902 0.2356 0.100 Uiso 1 1 calc R
C20 C 0.81449(18) 1.3582(4) 0.23981(17) 0.056(3) Uani 1 1 d GDU
C32 C 0.80789(16) 1.4131(4) 0.2550(2) 0.074(4) Uani 1 1 d GU
H32 H 0.7882 1.4339 0.2508 0.089 Uiso 1 1 calc R
C31 C 0.8301(2) 1.4374(3) 0.27628(19) 0.077(4) Uani 1 1 d GU
H31 H 0.8256 1.4749 0.2866 0.092 Uiso 1 1 calc R
C2 C 0.93306(19) 1.3962(5) -0.02480(18) 0.071(4) Uani 1 1 d GU
C3 C 0.9127(2) 1.4399(4) -0.0129(2) 0.095(5) Uani 1 1 d GU
H3 H 0.9138 1.4820 -0.0193 0.114 Uiso 1 1 calc R
C4 C 0.8907(2) 1.4222(4) 0.0082(2) 0.090(4) Uani 1 1 d GDU
H4 H 0.8768 1.4521 0.0163 0.108 Uiso 1 1 calc R
C5 C 0.88911(19) 1.3606(5) 0.01749(17) 0.071(4) Uani 1 1 d GDU
C6 C 0.9095(2) 1.3169(4) 0.0056(2) 0.075(4) Uani 1 1 d GDU
H6 H 0.9084 1.2748 0.0119 0.090 Uiso 1 1 calc R
C7 C 0.9314(2) 1.3346(4) -0.0155(2) 0.101(5) Uani 1 1 d GU
H7 H 0.9453 1.3047 -0.0237 0.121 Uiso 1 1 calc R
C160 C 0.2936(3) 0.3590(6) 0.3945(3) 0.059(3) Uani 1 1 d DU
H160 H 0.3082 0.3832 0.4066 0.071 Uiso 1 1 calc R
C198 C 0.1424(3) 0.2022(6) 0.4071(3) 0.052(3) Uani 1 1 d DU
C162 C 0.2659(3) 0.3155(7) 0.3549(3) 0.071(4) Uani 1 1 d DU
C8 C 0.86369(19) 1.3388(4) 0.03818(18) 0.089(5) Uani 1 1 d GDU
C13 C 0.87048(16) 1.2946(4) 0.06064(19) 0.073(4) Uani 1 1 d GDU
H13 H 0.8904 1.2738 0.0614 0.088 Uiso 1 1 calc R
C12 C 0.8481(2) 1.2808(4) 0.08204(16) 0.066(4) Uani 1 1 d GU
H12 H 0.8527 1.2505 0.0974 0.079 Uiso 1 1 calc R
C11 C 0.81885(18) 1.3112(4) 0.08097(17) 0.058(3) Uani 1 1 d GU
C10 C 0.81206(17) 1.3555(4) 0.0585(2) 0.072(4) Uani 1 1 d GU
H10 H 0.7921 1.3763 0.0578 0.086 Uiso 1 1 calc R
C9 C 0.8345(2) 1.3693(4) 0.03711(17) 0.084(4) Uani 1 1 d GDU
H9 H 0.8298 1.3995 0.0218 0.101 Uiso 1 1 calc R
C107 C 0.3664(3) 0.6605(6) 0.2411(3) 0.063(4) Uani 1 1 d DU
H107 H 0.3497 0.6433 0.2284 0.076 Uiso 1 1 calc R
C18 C 0.8023(3) 1.3313(6) 0.1844(3) 0.059(3) Uani 1 1 d DU
C147 C 0.3735(2) 0.5172(3) 0.5478(2) 0.089(5) Uani 1 1 d GU
H147 H 0.3763 0.5608 0.5496 0.107 Uiso 1 1 calc R
C148 C 0.3509(2) 0.4933(4) 0.5268(2) 0.087(5) Uani 1 1 d GU
H148 H 0.3383 0.5205 0.5142 0.105 Uiso 1 1 calc R
C149 C 0.3468(2) 0.4295(5) 0.52413(18) 0.067(4) Uani 1 1 d GU
C156 C 0.3653(2) 0.3896(3) 0.5426(2) 0.076(4) Uani 1 1 d GU
H156 H 0.3625 0.3460 0.5408 0.092 Uiso 1 1 calc R
C157 C 0.3878(2) 0.4135(4) 0.56363(18) 0.067(4) Uani 1 1 d GU
H157 H 0.4004 0.3863 0.5762 0.080 Uiso 1 1 calc R
C146 C 0.39193(19) 0.4773(5) 0.56627(18) 0.056(3) Uani 1 1 d GDU
C88 C 0.4746(3) 0.7772(7) 0.3517(3) 0.084(4) Uani 1 1 d DU
H88 H 0.4871 0.7906 0.3691 0.101 Uiso 1 1 calc R
C196 C 0.1152(3) 0.1604(6) 0.3682(3) 0.068(4) Uani 1 1 d DU
H196 H 0.0993 0.1400 0.3557 0.081 Uiso 1 1 calc R
C158 C 0.2562(3) 0.3240(5) 0.4353(3) 0.056(3) Uani 1 1 d DU
C127 C 0.5132(3) 0.7717(7) 0.2002(3) 0.070(4) Uani 1 1 d DU
C195 C 0.1438(3) 0.1882(6) 0.3571(3) 0.068(4) Uani 1 1 d DU
C90 C 0.4363(3) 0.7367(6) 0.3221(3) 0.070(4) Uani 1 1 d DU
C92 C 0.3819(3) 0.6977(6) 0.3342(2) 0.124(4) Uani 1 1 d GDU
C104 C 0.3557(3) 0.7347(5) 0.3400(3) 0.145(4) Uani 1 1 d GDU
H104 H 0.3516 0.7710 0.3282 0.174 Uiso 1 1 calc R
C103 C 0.3356(2) 0.7185(6) 0.3631(3) 0.147(4) Uani 1 1 d GDU
H103 H 0.3177 0.7438 0.3670 0.177 Uiso 1 1 calc R
C95 C 0.3416(2) 0.6654(6) 0.3804(2) 0.143(4) Uani 1 1 d GDU
C94 C 0.3678(3) 0.6284(5) 0.3746(3) 0.155(4) Uani 1 1 d GDU
H94 H 0.3719 0.5921 0.3864 0.186 Uiso 1 1 calc RD
C93 C 0.3879(2) 0.6445(6) 0.3515(3) 0.146(4) Uani 1 1 d GDU
H93 H 0.4058 0.6192 0.3475 0.175 Uiso 1 1 calc R
C51 C 0.6778(3) 1.2183(7) 0.1843(3) 0.076(4) Uani 1 1 d DU
C71 C 0.7574(3) 1.2550(6) 0.0625(3) 0.073(4) Uani 1 1 d DU
H71 H 0.7712 1.2553 0.0458 0.088 Uiso 1 1 calc R
C234 C -0.0837(4) -0.3243(9) 0.2482(4) 0.116(6) Uani 1 1 d DU
C215 C 0.2157(3) 0.3124(5) 0.4767(2) 0.051(3) Uani 1 1 d DU
H215 H 0.2268 0.3307 0.4938 0.061 Uiso 1 1 calc R
C214 C 0.1861(3) 0.2873(6) 0.4756(3) 0.069(4) Uani 1 1 d DU
H214 H 0.1716 0.2893 0.4916 0.082 Uiso 1 1 calc R
C16 C 0.8320(3) 1.3452(6) 0.1464(3) 0.066(4) Uani 1 1 d DU
H16 H 0.8496 1.3544 0.1343 0.080 Uiso 1 1 calc R
C192 C 0.0645(2) 0.0190(5) 0.2301(3) 0.143(5) Uani 1 1 d GU
H192 H 0.0806 -0.0066 0.2393 0.172 Uiso 1 1 calc R
C186 C 0.0634(2) 0.0818(5) 0.2372(2) 0.115(6) Uani 1 1 d GDU
C187 C 0.0397(2) 0.1192(4) 0.2237(2) 0.096(5) Uani 1 1 d GU
H187 H 0.0390 0.1621 0.2286 0.115 Uiso 1 1 calc RD
C188 C 0.0172(2) 0.0940(4) 0.2031(2) 0.099(5) Uani 1 1 d GU
H188 H 0.0011 0.1196 0.1938 0.119 Uiso 1 1 calc R
C189 C 0.0183(2) 0.0312(5) 0.1959(2) 0.095(4) Uani 1 1 d GDU
C191 C 0.0419(3) -0.0063(4) 0.2094(3) 0.131(4) Uani 1 1 d GU
H191 H 0.0427 -0.0491 0.2045 0.157 Uiso 1 1 calc R
C19 C 0.7908(3) 1.3315(6) 0.2155(2) 0.059(3) Uani 1 1 d DU
C91 C 0.4076(3) 0.7114(6) 0.3111(3) 0.065(3) Uani 1 1 d DU
C144 C 0.5216(4) 0.7972(8) 0.2788(3) 0.091(5) Uani 1 1 d DU
C131 C 0.5763(3) 0.8238(6) 0.1305(2) 0.127(4) Uani 1 1 d GU
C130 C 0.5506(3) 0.8619(5) 0.1367(3) 0.136(4) Uani 1 1 d GU
H130 H 0.5472 0.8993 0.1256 0.164 Uiso 1 1 calc R
C129 C 0.5300(2) 0.8452(5) 0.1592(3) 0.138(5) Uani 1 1 d GU
H129 H 0.5124 0.8712 0.1634 0.166 Uiso 1 1 calc R
C128 C 0.5349(2) 0.7904(5) 0.1755(2) 0.084(4) Uani 1 1 d GU
C140 C 0.5605(3) 0.7523(4) 0.1693(2) 0.123(7) Uani 1 1 d GU
H140 H 0.5639 0.7149 0.1804 0.148 Uiso 1 1 calc R
C139 C 0.5812(2) 0.7691(5) 0.1468(3) 0.108(5) Uani 1 1 d GU
H139 H 0.5987 0.7430 0.1425 0.130 Uiso 1 1 calc R
C251 C -0.1554(4) -0.3571(7) 0.3284(4) 0.101(5) Uani 1 1 d DU
H251 H -0.1717 -0.3723 0.3407 0.121 Uiso 1 1 calc R
C250 C -0.1536(4) -0.3612(8) 0.2980(4) 0.106(5) Uani 1 1 d DU
H250 H -0.1709 -0.3774 0.2858 0.127 Uiso 1 1 calc R
C204 C 0.0655(2) 0.1564(5) 0.52981(18) 0.068(4) Uani 1 1 d GDU
C205 C 0.0423(2) 0.1961(3) 0.5404(2) 0.071(4) Uani 1 1 d GU
H205 H 0.0412 0.2378 0.5335 0.086 Uiso 1 1 calc R
C206 C 0.02084(19) 0.1747(4) 0.5613(2) 0.074(4) Uani 1 1 d GU
H206 H 0.0050 0.2018 0.5685 0.089 Uiso 1 1 calc R
C207 C 0.0225(2) 0.1137(4) 0.57144(19) 0.077(4) Uani 1 1 d GDU
C209 C 0.0456(2) 0.0740(4) 0.5608(2) 0.087(4) Uani 1 1 d GU
H209 H 0.0467 0.0323 0.5678 0.104 Uiso 1 1 calc R
C210 C 0.0671(2) 0.0954(4) 0.5400(2) 0.087(5) Uani 1 1 d GU
H210 H 0.0829 0.0683 0.5327 0.105 Uiso 1 1 calc R
C180 C 0.1815(3) 0.2184(7) 0.3153(3) 0.080(4) Uani 1 1 d DU
C143 C 0.5517(4) 0.8272(8) 0.2713(3) 0.122(6) Uani 1 1 d DU
H143 H 0.5677 0.8450 0.2846 0.147 Uiso 1 1 calc R
C70 C 0.7260(3) 1.2373(7) 0.0620(3) 0.085(5) Uani 1 1 d DU
H70 H 0.7121 1.2286 0.0447 0.102 Uiso 1 1 calc R
C244 C -0.2760(4) -0.5047(10) 0.0998(4) 0.099(5) Uani 1 1 d DU
C105 C 0.3973(3) 0.6972(5) 0.2818(3) 0.046(3) Uani 1 1 d DU
C55 C 0.6872(3) 1.2168(8) 0.1026(3) 0.092(5) Uani 1 1 d DU
C163 C 0.2584(3) 0.2902(7) 0.3238(3) 0.072(4) Uani 1 1 d DU
C15 C 0.8040(3) 1.3163(7) 0.1354(3) 0.068(4) Uani 1 1 d DU
C54 C 0.6777(4) 1.2087(8) 0.1346(3) 0.090(5) Uani 1 1 d DU
C287 C 0.0249(4) -0.1847(9) 0.2938(4) 0.128(6) Uani 1 1 d DU
H287 H 0.0429 -0.1754 0.2822 0.154 Uiso 1 1 calc R
C14 C 0.7955(3) 1.2978(7) 0.1047(3) 0.071(4) Uani 1 1 d DU
C35 C 0.7232(3) 1.2875(7) 0.2569(3) 0.081(4) Uani 1 1 d DU
H35 H 0.7111 1.2786 0.2742 0.097 Uiso 1 1 calc R
C221 C 0.0713(3) -0.1607(8) 0.1615(3) 0.155(5) Uani 1 1 d GU
C222 C 0.0671(3) -0.1025(7) 0.1483(3) 0.162(4) Uani 1 1 d GU
H222 H 0.0492 -0.0780 0.1530 0.194 Uiso 1 1 calc R
C223 C 0.0892(4) -0.0800(5) 0.1283(3) 0.158(4) Uani 1 1 d GU
H223 H 0.0863 -0.0402 0.1193 0.189 Uiso 1 1 calc R
C218 C 0.1154(3) -0.1158(7) 0.1215(3) 0.136(4) Uani 1 1 d GDU
C219 C 0.1197(3) -0.1741(7) 0.1347(3) 0.154(4) Uani 1 1 d GU
H219 H 0.1376 -0.1985 0.1300 0.185 Uiso 1 1 calc R
C220 C 0.0976(4) -0.1965(6) 0.1547(3) 0.163(5) Uani 1 1 d GU
H220 H 0.1005 -0.2363 0.1637 0.196 Uiso 1 1 calc R
C285 C -0.0053(4) -0.1999(8) 0.3373(4) 0.100(4) Uani 1 1 d DU
C42 C 0.5988(2) 1.1646(5) 0.3068(2) 0.100(3) Uani 1 1 d GDU
C48 C 0.5981(2) 1.1023(5) 0.3149(2) 0.138(4) Uani 1 1 d GU
H48 H 0.6116 1.0734 0.3054 0.165 Uiso 1 1 calc RD
C47 C 0.5775(3) 1.0822(5) 0.33688(19) 0.150(4) Uani 1 1 d GU
H47 H 0.5770 1.0396 0.3424 0.180 Uiso 1 1 calc RD
C45 C 0.5577(3) 1.1244(5) 0.3507(2) 0.136(5) Uani 1 1 d GDU
C44 C 0.5585(3) 1.1867(5) 0.3426(2) 0.142(5) Uani 1 1 d GU
H44 H 0.5450 1.2156 0.3521 0.170 Uiso 1 1 calc R
C43 C 0.5791(2) 1.2068(4) 0.3207(2) 0.119(4) Uani 1 1 d GU
H43 H 0.5796 1.2494 0.3151 0.143 Uiso 1 1 calc RD
C124 C 0.4454(3) 0.7093(7) 0.1593(3) 0.079(4) Uani 1 1 d DU
H124 H 0.4334 0.6959 0.1416 0.094 Uiso 1 1 calc R
C89 C 0.4453(3) 0.7490(7) 0.3527(3) 0.085(5) Uani 1 1 d DU
H89 H 0.4337 0.7398 0.3703 0.102 Uiso 1 1 calc R
C80 C 0.5793(2) 0.8831(5) 0.37647(19) 0.085(4) Uani 1 1 d GDU
C85 C 0.5494(2) 0.9090(4) 0.3704(2) 0.093(5) Uani 1 1 d GU
H85 H 0.5435 0.9460 0.3805 0.111 Uiso 1 1 calc R
C84 C 0.52809(17) 0.8810(4) 0.3494(2) 0.074(4) Uani 1 1 d GU
H84 H 0.5076 0.8987 0.3453 0.089 Uiso 1 1 calc R
C83 C 0.5367(2) 0.8269(4) 0.33456(18) 0.074(4) Uani 1 1 d GU
C82 C 0.5666(2) 0.8010(4) 0.3407(2) 0.087(4) Uani 1 1 d GU
H82 H 0.5725 0.7641 0.3305 0.104 Uiso 1 1 calc R
C81 C 0.58795(17) 0.8291(5) 0.3616(2) 0.095(5) Uani 1 1 d GU
H81 H 0.6084 0.8113 0.3658 0.114 Uiso 1 1 calc R
C266 C -0.1163(3) -0.3113(6) 0.3680(3) 0.080(4) Uani 1 1 d DU
C34 C 0.7523(4) 1.3116(8) 0.2570(3) 0.088(5) Uani 1 1 d DU
H34 H 0.7646 1.3261 0.2743 0.105 Uiso 1 1 calc R
C150 C 0.32388(17) 0.4029(4) 0.50116(16) 0.057(3) Uani 1 1 d GU
C151 C 0.2955(2) 0.4344(3) 0.49434(17) 0.055(3) Uani 1 1 d GU
H151 H 0.2915 0.4728 0.5041 0.067 Uiso 1 1 calc R
C152 C 0.27320(15) 0.4097(4) 0.47329(18) 0.054(3) Uani 1 1 d GU
H152 H 0.2538 0.4312 0.4686 0.065 Uiso 1 1 calc R
C153 C 0.27919(18) 0.3535(4) 0.45907(16) 0.061(3) Uani 1 1 d GU
C154 C 0.3075(2) 0.3220(3) 0.46589(19) 0.084(4) Uani 1 1 d GU
H154 H 0.3116 0.2836 0.4562 0.100 Uiso 1 1 calc R
C155 C 0.32987(16) 0.3467(4) 0.4869(2) 0.077(4) Uani 1 1 d GU
H155 H 0.3492 0.3252 0.4916 0.092 Uiso 1 1 calc R
C270 C -0.0402(4) -0.2391(8) 0.3780(4) 0.099(5) Uani 1 1 d DU
C86 C 0.5147(3) 0.7975(6) 0.3105(3) 0.066(3) Uani 1 1 d DU
C166 C 0.33245(17) 0.2995(4) 0.2787(2) 0.099(5) Uani 1 1 d GU
H166 H 0.3531 0.2816 0.2794 0.119 Uiso 1 1 calc R
C165 C 0.3108(2) 0.2834(4) 0.30042(18) 0.081(4) Uani 1 1 d GU
H165 H 0.3167 0.2545 0.3160 0.097 Uiso 1 1 calc R
C164 C 0.2805(2) 0.3096(4) 0.29933(17) 0.059(3) Uani 1 1 d GU
C176 C 0.27190(17) 0.3520(4) 0.2765(2) 0.074(4) Uani 1 1 d GU
H176 H 0.2512 0.3699 0.2757 0.089 Uiso 1 1 calc R
C175 C 0.2935(2) 0.3681(4) 0.25472(17) 0.099(5) Uani 1 1 d GU
H175 H 0.2876 0.3971 0.2391 0.119 Uiso 1 1 calc R
C167 C 0.3238(2) 0.3419(4) 0.25580(18) 0.064(3) Uani 1 1 d GU
C197 C 0.1142(3) 0.1675(6) 0.3985(3) 0.067(4) Uani 1 1 d DU
H197 H 0.0983 0.1529 0.4115 0.081 Uiso 1 1 calc R
C236 C -0.1335(3) -0.3715(6) 0.2294(3) 0.156(6) Uani 1 1 d GDU
C237 C -0.1465(4) -0.3322(5) 0.2069(3) 0.176(5) Uani 1 1 d GU
H237 H -0.1401 -0.2900 0.2064 0.212 Uiso 1 1 calc R
C238 C -0.1688(3) -0.3548(7) 0.1853(3) 0.181(5) Uani 1 1 d GDU
H238 H -0.1777 -0.3280 0.1699 0.217 Uiso 1 1 calc R
C239 C -0.1781(3) -0.4167(7) 0.1861(2) 0.170(6) Uani 1 1 d GDU
C247 C -0.1651(3) -0.4559(5) 0.2086(3) 0.152(7) Uani 1 1 d GDU
H247 H -0.1714 -0.4982 0.2091 0.182 Uiso 1 1 calc R
C248 C -0.1428(3) -0.4333(6) 0.2302(3) 0.124(5) Uani 1 1 d GU
H248 H -0.1339 -0.4601 0.2456 0.149 Uiso 1 1 calc R
C233 C -0.0699(4) -0.3240(8) 0.2187(4) 0.115(4) Uani 1 1 d DU
H233 H -0.0799 -0.3437 0.2014 0.138 Uiso 1 1 calc R
O34 O -0.2786(3) -0.5636(6) 0.0958(2) 0.108(4) Uani 1 1 d U
C249 C -0.1261(4) -0.3414(7) 0.2848(3) 0.095(4) Uani 1 1 d DU
C134 C 0.6272(3) 0.9199(4) 0.0806(2) 0.103(5) Uani 1 1 d GU
H134 H 0.6307 0.9628 0.0770 0.124 Uiso 1 1 calc R
C135 C 0.6438(2) 0.8756(6) 0.0648(2) 0.085(4) Uani 1 1 d GDU
C137 C 0.6387(3) 0.8129(5) 0.0701(2) 0.133(7) Uani 1 1 d GU
H137 H 0.6501 0.7826 0.0592 0.159 Uiso 1 1 calc R
C138 C 0.6169(3) 0.7945(4) 0.0912(3) 0.138(5) Uani 1 1 d GU
H138 H 0.6134 0.7517 0.0948 0.165 Uiso 1 1 calc R
C132 C 0.6002(3) 0.8389(6) 0.1071(3) 0.129(4) Uani 1 1 d GU
C133 C 0.6053(3) 0.9016(5) 0.1018(2) 0.125(5) Uani 1 1 d GU
H133 H 0.5939 0.9319 0.1126 0.151 Uiso 1 1 calc R
N14 N -0.1110(3) -0.3167(7) 0.3114(3) 0.115(4) Uani 1 1 d U
C232 C -0.0425(4) -0.2946(8) 0.2173(4) 0.117(4) Uani 1 1 d DU
H232 H -0.0287 -0.2922 0.2008 0.141 Uiso 1 1 calc R
C269 C -0.0530(4) -0.2338(9) 0.4073(4) 0.114(6) Uani 1 1 d DU
H269 H -0.0440 -0.2082 0.4231 0.137 Uiso 1 1 calc R
C235 C -0.1147(4) -0.3446(7) 0.2557(4) 0.095(4) Uani 1 1 d DU
C102 C 0.2975(3) 0.6970(4) 0.4165(2) 0.105(5) Uani 1 1 d GU
H102 H 0.2985 0.7385 0.4095 0.126 Uiso 1 1 calc R
C96 C 0.3175(2) 0.6522(5) 0.4050(2) 0.094(5) Uani 1 1 d GDU
C97 C 0.3160(2) 0.5913(5) 0.4153(2) 0.110(6) Uani 1 1 d GDU
H97 H 0.3297 0.5607 0.4075 0.132 Uiso 1 1 calc RD
C98 C 0.2944(2) 0.5752(4) 0.4371(2) 0.104(5) Uani 1 1 d GDU
H98 H 0.2934 0.5336 0.4442 0.124 Uiso 1 1 calc R
C99 C 0.2744(2) 0.6200(5) 0.4486(2) 0.086(5) Uani 1 1 d GDU
C101 C 0.2759(2) 0.6809(4) 0.4383(2) 0.111(6) Uani 1 1 d GU
H101 H 0.2622 0.7115 0.4462 0.134 Uiso 1 1 calc R
C125 C 0.4741(3) 0.7340(6) 0.1597(3) 0.072(4) Uani 1 1 d DU
H125 H 0.4854 0.7434 0.1420 0.087 Uiso 1 1 calc R
C181 C 0.1540(3) 0.1857(7) 0.3256(3) 0.074(4) Uani 1 1 d DU
C37 C 0.6847(3) 1.2453(8) 0.2129(3) 0.092(5) Uani 1 1 d DU
C225 C 0.0628(2) -0.2205(5) 0.2101(3) 0.109(5) Uani 1 1 d GU
H225 H 0.0848 -0.2309 0.2122 0.131 Uiso 1 1 calc R
C224 C 0.0513(3) -0.1874(5) 0.1847(2) 0.110(5) Uani 1 1 d GU
C229 C 0.0191(3) -0.1722(5) 0.1816(2) 0.113(5) Uani 1 1 d GU
H229 H 0.0112 -0.1495 0.1643 0.136 Uiso 1 1 calc R
C228 C -0.0015(2) -0.1901(5) 0.2040(3) 0.098(5) Uani 1 1 d GU
H228 H -0.0235 -0.1797 0.2019 0.118 Uiso 1 1 calc R
C227 C 0.0101(2) -0.2233(5) 0.2294(2) 0.094(4) Uani 1 1 d GU
C226 C 0.0422(3) -0.2385(5) 0.2324(2) 0.107(5) Uani 1 1 d GU
H226 H 0.0501 -0.2611 0.2498 0.128 Uiso 1 1 calc R
C179 C 0.1906(4) 0.2187(8) 0.2845(3) 0.106(6) Uani 1 1 d DU
H179 H 0.1785 0.2040 0.2671 0.127 Uiso 1 1 calc R
C168 C 0.3485(2) 0.3628(5) 0.23507(19) 0.068(4) Uani 1 1 d GU
C169 C 0.3733(2) 0.3230(4) 0.2285(2) 0.087(5) Uani 1 1 d GU
H169 H 0.3750 0.2836 0.2382 0.104 Uiso 1 1 calc R
C170 C 0.39570(19) 0.3407(4) 0.2078(2) 0.078(4) Uani 1 1 d GU
H170 H 0.4127 0.3135 0.2033 0.093 Uiso 1 1 calc R
C171 C 0.3933(2) 0.3983(4) 0.19359(19) 0.069(4) Uani 1 1 d GDU
C173 C 0.3684(2) 0.4381(4) 0.2001(2) 0.106(5) Uani 1 1 d GU
H173 H 0.3668 0.4775 0.1904 0.127 Uiso 1 1 calc R
C174 C 0.3461(2) 0.4204(4) 0.2209(2) 0.084(4) Uani 1 1 d GU
H174 H 0.3291 0.4476 0.2253 0.101 Uiso 1 1 calc R
C268 C -0.0784(4) -0.2678(8) 0.4102(4) 0.116(6) Uani 1 1 d DU
H268 H -0.0886 -0.2790 0.4283 0.139 Uiso 1 1 calc R
C271 C -0.0155(4) -0.2059(8) 0.3669(3) 0.103(4) Uani 1 1 d DU
C182 C 0.1306(2) 0.1549(5) 0.3040(2) 0.094(5) Uani 1 1 d GU
C194 C 0.1243(2) 0.0917(5) 0.3031(2) 0.122(6) Uani 1 1 d GU
H194 H 0.1344 0.0647 0.3177 0.147 Uiso 1 1 calc R
C193 C 0.1031(3) 0.0678(4) 0.2808(3) 0.128(6) Uani 1 1 d GU
H193 H 0.0987 0.0245 0.2801 0.154 Uiso 1 1 calc R
C185 C 0.0882(2) 0.1071(5) 0.25938(19) 0.083(4) Uani 1 1 d GDU
C184 C 0.0946(2) 0.1704(5) 0.2603(2) 0.115(6) Uani 1 1 d GU
H184 H 0.0844 0.1973 0.2457 0.138 Uiso 1 1 calc RD
C183 C 0.1158(2) 0.1943(4) 0.2826(2) 0.111(6) Uani 1 1 d GU
H183 H 0.1201 0.2375 0.2833 0.133 Uiso 1 1 calc R
C178 C 0.2204(4) 0.2443(7) 0.2851(3) 0.088(5) Uani 1 1 d DU
H178 H 0.2328 0.2502 0.2677 0.106 Uiso 1 1 calc R
C118 C 0.2476(3) 0.4946(7) 0.0477(3) 0.069(4) Uani 1 1 d DU
O15 O 0.2297(2) 0.5306(5) 0.0323(2) 0.078(3) Uani 1 1 d DU
O3 O 0.9535(2) 1.5653(4) 0.37567(18) 0.054(2) Uani 1 1 d U
C28 C 0.9509(3) 1.5111(7) 0.3702(3) 0.062(4) Uani 1 1 d DU
C53 C 0.6485(4) 1.1795(8) 0.1431(3) 0.103(5) Uani 1 1 d DU
H53 H 0.6322 1.1616 0.1302 0.123 Uiso 1 1 calc R
C253 C -0.1391(3) -0.3300(5) 0.3921(2) 0.093(4) Uani 1 1 d GU
C254 C -0.1690(3) -0.3024(4) 0.3921(2) 0.124(6) Uani 1 1 d GU
H254 H -0.1749 -0.2720 0.3772 0.148 Uiso 1 1 calc R
C255 C -0.1904(2) -0.3194(5) 0.4139(3) 0.104(5) Uani 1 1 d GU
H255 H -0.2108 -0.3005 0.4140 0.125 Uiso 1 1 calc R
C256 C -0.1818(2) -0.3639(5) 0.4358(2) 0.103(5) Uani 1 1 d GU
C264 C -0.1519(3) -0.3915(4) 0.4358(2) 0.120(6) Uani 1 1 d GU
H264 H -0.1461 -0.4219 0.4507 0.144 Uiso 1 1 calc R
C265 C -0.1306(2) -0.3746(5) 0.4139(3) 0.113(6) Uani 1 1 d GU
H265 H -0.1101 -0.3934 0.4139 0.135 Uiso 1 1 calc R
C242 C -0.2531(3) -0.4223(6) 0.1350(3) 0.165(7) Uani 1 1 d GU
H242 H -0.2704 -0.3963 0.1284 0.198 Uiso 1 1 calc R
C241 C -0.2299(3) -0.4002(5) 0.1559(3) 0.148(7) Uani 1 1 d GDU
H241 H -0.2313 -0.3592 0.1636 0.178 Uiso 1 1 calc R
C240 C -0.2046(3) -0.4383(6) 0.1655(2) 0.152(7) Uani 1 1 d GDU
C246 C -0.2027(2) -0.4984(6) 0.1542(3) 0.113(5) Uani 1 1 d GDU
H246 H -0.1854 -0.5244 0.1608 0.136 Uiso 1 1 calc R
C245 C -0.2259(3) -0.5204(5) 0.1333(3) 0.136(6) Uani 1 1 d GU
H245 H -0.2245 -0.5615 0.1256 0.163 Uiso 1 1 calc R
C243 C -0.2511(3) -0.4824(7) 0.1237(3) 0.129(6) Uani 1 1 d GDU
C252 C -0.1272(4) -0.3247(8) 0.3379(4) 0.099(5) Uani 1 1 d DU
O29 O 0.22917(17) 0.1410(3) 0.38916(15) 0.0480(19) Uani 1 1 d U
O19 O 0.4424(3) 0.8574(5) 0.2462(3) 0.118(4) Uani 1 1 d .
O10 O 0.7167(3) 1.3670(5) 0.1487(2) 0.107(3) Uani 1 1 d U
O9 O 0.7562(2) 1.1739(5) 0.1705(2) 0.089(3) Uani 1 1 d U
O30 O 0.1838(3) 0.3540(5) 0.3685(2) 0.109(3) Uani 1 1 d U
O39 O -0.0400(3) -0.3650(5) 0.3209(2) 0.123(3) Uani 1 1 d U
C172 C 0.4170(3) 0.4176(9) 0.1693(3) 0.064(4) Uani 1 1 d DU
C275 C 0.0513(3) -0.1232(7) 0.4331(3) 0.166(4) Uani 1 1 d GU
C274 C 0.0305(4) -0.0869(5) 0.4151(3) 0.163(5) Uani 1 1 d GDU
H274 H 0.0308 -0.0430 0.4173 0.196 Uiso 1 1 calc R
C273 C 0.0093(3) -0.1147(7) 0.3939(3) 0.161(5) Uani 1 1 d GU
H273 H -0.0049 -0.0899 0.3816 0.194 Uiso 1 1 calc R
C272 C 0.0089(3) -0.1788(7) 0.3908(3) 0.150(5) Uani 1 1 d GDU
C284 C 0.0297(4) -0.2152(5) 0.4088(3) 0.162(5) Uani 1 1 d GU
H284 H 0.0295 -0.2590 0.4066 0.194 Uiso 1 1 calc R
C283 C 0.0509(3) -0.1873(7) 0.4299(3) 0.164(5) Uani 1 1 d GDU
H283 H 0.0651 -0.2122 0.4422 0.197 Uiso 1 1 calc R
C257 C -0.2044(2) -0.3804(6) 0.4596(2) 0.116(5) Uani 1 1 d GU
C258 C -0.2261(3) -0.3353(4) 0.4676(3) 0.104(5) Uani 1 1 d GU
H258 H -0.2250 -0.2948 0.4591 0.125 Uiso 1 1 calc R
C259 C -0.2493(3) -0.3493(5) 0.4882(3) 0.116(5) Uani 1 1 d GU
H259 H -0.2641 -0.3184 0.4937 0.140 Uiso 1 1 calc R
C260 C -0.2508(3) -0.4084(6) 0.5007(2) 0.120(5) Uani 1 1 d GU
C262 C -0.2291(3) -0.4536(5) 0.4926(3) 0.130(4) Uani 1 1 d GU
H262 H -0.2302 -0.4940 0.5011 0.156 Uiso 1 1 calc R
C263 C -0.2059(3) -0.4396(5) 0.4720(3) 0.123(5) Uani 1 1 d GU
H263 H -0.1911 -0.4704 0.4665 0.148 Uiso 1 1 calc R
C145 C 0.4165(3) 0.5031(7) 0.5872(3) 0.056(3) Uani 1 1 d DU
O6 O 0.5303(3) 1.0465(6) 0.3753(3) 0.109(4) Uani 1 1 d U
C208 C 0.0001(3) 0.0848(7) 0.5943(3) 0.051(3) Uani 1 1 d DU
C46 C 0.5341(4) 1.1030(9) 0.3743(3) 0.082(5) Uani 1 1 d DU
O38 O 0.1447(4) 0.0418(8) 0.5233(3) 0.166(5) Uani 1 1 d DU
C280 C 0.1377(6) -0.0122(10) 0.5216(5) 0.170(4) Uani 1 1 d DU
O35 O -0.2777(3) -0.4863(6) 0.5306(3) 0.128(4) Uani 1 1 d U
O37 O 0.1508(4) -0.0370(8) 0.5419(4) 0.182(5) Uani 1 1 d DU
O36 O -0.2966(3) -0.3897(6) 0.5322(3) 0.108(4) Uani 1 1 d U
C38 C 0.66045(19) 1.2265(5) 0.23635(17) 0.080(4) Uani 1 1 d GDU
C39 C 0.6458(2) 1.2697(4) 0.2546(2) 0.093(4) Uani 1 1 d GU
H39 H 0.6490 1.3128 0.2514 0.112 Uiso 1 1 calc R
C40 C 0.6263(2) 1.2500(4) 0.27753(18) 0.086(3) Uani 1 1 d GU
H40 H 0.6163 1.2796 0.2900 0.103 Uiso 1 1 calc RD
C41 C 0.6215(2) 1.1870(5) 0.28225(17) 0.089(3) Uani 1 1 d GDU
C49 C 0.6362(2) 1.1437(4) 0.2640(2) 0.109(4) Uani 1 1 d GU
H49 H 0.6329 1.1007 0.2672 0.131 Uiso 1 1 calc RD
C50 C 0.6557(2) 1.1635(4) 0.24107(19) 0.119(4) Uani 1 1 d GU
H50 H 0.6657 1.1339 0.2286 0.143 Uiso 1 1 calc R
C261 C -0.2751(5) -0.4283(9) 0.5230(5) 0.105(5) Uani 1 1 d U
C278 C 0.1038(4) -0.1003(8) 0.5030(3) 0.204(5) Uani 1 1 d GU
H278 H 0.1114 -0.1251 0.5197 0.245 Uiso 1 1 calc R
C279 C 0.1139(3) -0.0391(9) 0.5006(3) 0.181(4) Uani 1 1 d GDU
C281 C 0.1029(4) -0.0028(6) 0.4761(4) 0.175(5) Uani 1 1 d GU
H281 H 0.1098 0.0389 0.4744 0.210 Uiso 1 1 calc R
C282 C 0.0818(4) -0.0277(8) 0.4540(3) 0.176(5) Uani 1 1 d GU
H282 H 0.0742 -0.0029 0.4372 0.211 Uiso 1 1 calc R
C276 C 0.0717(3) -0.0888(8) 0.4564(3) 0.189(4) Uani 1 1 d GDU
C277 C 0.0827(4) -0.1251(6) 0.4809(4) 0.206(5) Uani 1 1 d GU
H277 H 0.0758 -0.1669 0.4825 0.247 Uiso 1 1 calc R
C286 C 0.0193(4) -0.1673(9) 0.3223(4) 0.135(6) Uani 1 1 d DU
H286 H 0.0311 -0.1348 0.3321 0.162 Uiso 1 1 calc R
O20 O 0.4792(3) 0.6300(5) 0.2689(2) 0.116(3) Uani 1 1 d U
O40 O -0.0904(2) -0.1632(5) 0.3061(2) 0.111(3) Uani 1 1 d U
C56 C 0.6665(2) 1.1820(5) 0.07795(19) 0.079(4) Uani 1 1 d GDU
C68 C 0.67578(18) 1.1272(5) 0.0642(2) 0.100(5) Uani 1 1 d GU
H68 H 0.6959 1.1092 0.0697 0.120 Uiso 1 1 calc R
C67 C 0.6557(2) 1.0988(4) 0.0422(2) 0.085(4) Uani 1 1 d GU
H67 H 0.6620 1.0614 0.0328 0.102 Uiso 1 1 calc R
C59 C 0.6263(2) 1.1252(4) 0.03408(17) 0.061(3) Uani 1 1 d GU
C58 C 0.61702(18) 1.1800(5) 0.0479(2) 0.093(5) Uani 1 1 d GU
H58 H 0.5969 1.1981 0.0423 0.111 Uiso 1 1 calc R
C57 C 0.6371(2) 1.2084(4) 0.0698(2) 0.093(4) Uani 1 1 d GU
H57 H 0.6308 1.2458 0.0792 0.111 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -1.6620 3.1826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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 In3 O14 88.1(4) . 3
O11 In3 O18 89.3(4) . 2_575
O14 In3 O18 171.8(5) 3 2_575
O11 In3 O15 79.9(3) . 4_565
O14 In3 O15 89.0(4) 3 4_565
O18 In3 O15 82.9(4) 2_575 4_565
O11 In3 O13 122.4(4) . 3
O14 In3 O13 53.5(4) 3 3
O18 In3 O13 133.8(4) 2_575 3
O15 In3 O13 131.1(4) 4_565 3
O11 In3 O12 57.0(3) . .
O14 In3 O12 94.0(4) 3 .
O18 In3 O12 91.1(4) 2_575 .
O15 In3 O12 136.7(3) 4_565 .
O13 In3 O12 82.0(4) 3 .
O11 In3 O16 137.5(4) . 4_565
O14 In3 O16 87.3(4) 3 4_565
O18 In3 O16 89.3(4) 2_575 4_565
O15 In3 O16 57.7(3) 4_565 4_565
O13 In3 O16 87.2(5) 3 4_565
O12 In3 O16 165.5(4) . 4_565
O11 In3 O17 126.2(4) . 2_575
O14 In3 O17 131.1(4) 3 2_575
O18 In3 O17 56.1(4) 2_575 2_575
O15 In3 O17 126.7(4) 4_565 2_575
O13 In3 O17 77.7(4) 3 2_575
O12 In3 O17 81.5(4) . 2_575
O16 In3 O17 86.7(4) 4_565 2_575
O11 In3 C73 29.9(3) . .
O14 In3 C73 91.2(4) 3 .
O18 In3 C73 90.5(4) 2_575 .
O15 In3 C73 109.8(4) 4_565 .
O13 In3 C73 101.9(4) 3 .
O12 In3 C73 27.1(3) . .
O16 In3 C73 167.4(4) 4_565 .
O17 In3 C73 103.6(4) 2_575 .
O11 In3 C100 107.8(4) . 3
O14 In3 C100 27.1(4) 3 3
O18 In3 C100 159.7(5) 2_575 3
O15 In3 C100 110.3(5) 4_565 3
O13 In3 C100 26.5(4) 3 3
O12 In3 C100 89.3(5) . 3
O16 In3 C100 85.3(5) 4_565 3
O17 In3 C100 104.0(5) 2_575 3
C73 In3 C100 98.9(4) . 3
O11 In3 C136 108.6(4) . 2_575
O14 In3 C136 158.0(5) 3 2_575
O18 In3 C136 29.2(3) 2_575 2_575
O15 In3 C136 107.6(4) 4_565 2_575
O13 In3 C136 104.7(5) 3 2_575
O12 In3 C136 83.9(4) . 2_575
O16 In3 C136 89.5(4) 4_565 2_575
O17 In3 C136 27.0(3) 2_575 2_575
C73 In3 C136 96.4(5) . 2_575
C100 In3 C136 131.0(5) 3 2_575
O11 In3 C118 108.1(4) . 4_565
O14 In3 C118 87.4(4) 3 4_565
O18 In3 C118 86.0(4) 2_575 4_565
O15 In3 C118 28.2(3) 4_565 4_565
O13 In3 C118 110.6(5) 3 4_565
O12 In3 C118 164.9(4) . 4_565
O16 In3 C118 29.5(3) 4_565 4_565
O17 In3 C118 108.7(4) 2_575 4_565
C73 In3 C118 138.0(4) . 4_565
C100 In3 C118 98.6(5) 3 4_565
C136 In3 C118 100.3(5) 2_575 4_565
O22 In5 O23 84.6(4) . 2_565
O22 In5 O26 135.3(4) . 4
O23 In5 O26 92.1(4) 2_565 4
O22 In5 O27 121.9(3) . 3
O23 In5 O27 138.5(4) 2_565 3
O26 In5 O27 88.9(4) 4 3
O22 In5 O28 84.5(4) . 3
O23 In5 O28 164.8(3) 2_565 3
O26 In5 O28 88.2(4) 4 3
O27 In5 O28 56.7(3) 3 3
O22 In5 O21 55.7(3) . .
O23 In5 O21 88.2(4) 2_565 .
O26 In5 O21 169.0(3) 4 .
O27 In5 O21 83.7(3) 3 .
O28 In5 O21 94.4(3) 3 .
O22 In5 O25 79.6(3) . 4
O23 In5 O25 81.3(4) 2_565 4
O26 In5 O25 55.8(3) 4 4
O27 In5 O25 130.9(3) 3 4
O28 In5 O25 86.4(4) 3 4
O21 In5 O25 134.9(3) . 4
O22 In5 O24 129.9(3) . 2_565
O23 In5 O24 57.5(3) 2_565 2_565
O26 In5 O24 82.1(4) 4 2_565
O27 In5 O24 81.7(3) 3 2_565
O28 In5 O24 137.5(4) 3 2_565
O21 In5 O24 88.9(3) . 2_565
O25 In5 O24 119.9(3) 4 2_565
O22 In5 C172 106.9(4) . 2_565
O23 In5 C172 27.0(4) 2_565 2_565
O26 In5 C172 86.8(4) 4 2_565
O27 In5 C172 111.9(5) 3 2_565
O28 In5 C172 167.7(5) 3 2_565
O21 In5 C172 88.5(4) . 2_565
O25 In5 C172 100.1(5) 4 2_565
O24 In5 C172 30.5(4) 2_565 2_565
O22 In5 C208 103.5(4) . 3
O23 In5 C208 168.0(4) 2_565 3
O26 In5 C208 88.3(4) 4 3
O27 In5 C208 29.5(3) 3 3
O28 In5 C208 27.2(3) 3 3
O21 In5 C208 89.2(4) . 3
O25 In5 C208 108.6(4) 4 3
O24 In5 C208 110.8(4) 2_565 3
C172 In5 C208 141.2(5) 2_565 3
O22 In5 C190 106.6(5) . 4
O23 In5 C190 86.7(4) 2_565 4
O26 In5 C190 28.7(4) 4 4
O27 In5 C190 111.3(4) 3 4
O28 In5 C190 86.3(4) 3 4
O21 In5 C190 162.0(4) . 4
O25 In5 C190 27.1(4) 4 4
O24 In5 C190 102.7(4) 2_565 4
C172 In5 C190 94.6(5) 2_565 4
C208 In5 C190 99.2(5) 3 4
O22 In5 C145 27.9(4) . .
O23 In5 C145 86.1(4) 2_565 .
O26 In5 C145 163.2(4) 4 .
O27 In5 C145 103.5(4) 3 .
O28 In5 C145 89.2(4) 3 .
O21 In5 C145 27.8(3) . .
O25 In5 C145 107.4(4) 4 .
O24 In5 C145 110.7(4) 2_565 .
C172 In5 C145 98.8(4) 2_565 .
C208 In5 C145 96.9(4) 3 .
C190 In5 C145 134.5(5) 4 .
N3 In2 N4 92.0(4) . .
N3 In2 N1 178.5(5) . .
N4 In2 N1 89.2(4) . .
N3 In2 N2 90.8(4) . .
N4 In2 N2 176.4(4) . .
N1 In2 N2 88.1(4) . .
N3 In2 O9 84.5(4) . .
N4 In2 O9 93.7(4) . .
N1 In2 O9 94.5(4) . .
N2 In2 O9 88.8(4) . .
N3 In2 O10 89.4(5) . .
N4 In2 O10 87.3(4) . .
N1 In2 O10 91.6(4) . .
N2 In2 O10 90.5(4) . .
O9 In2 O10 173.8(4) . .
O6 In1 O1 164.5(4) 4_574 .
O6 In1 O2 137.2(4) 4_574 .
O1 In1 O2 58.1(3) . .
O6 In1 O3 92.0(4) 4_574 2_584
O1 In1 O3 85.0(3) . 2_584
O2 In1 O3 88.2(3) . 2_584
O6 In1 O7 88.3(5) 4_574 3
O1 In1 O7 97.2(4) . 3
O2 In1 O7 85.0(4) . 3
O3 In1 O7 170.2(4) 2_584 3
O6 In1 O4 84.8(4) 4_574 2_584
O1 In1 O4 80.8(4) . 2_584
O2 In1 O4 129.1(4) . 2_584
O3 In1 O4 57.2(3) 2_584 2_584
O7 In1 O4 132.5(4) 3 2_584
O6 In1 O5 55.5(4) 4_574 4_574
O1 In1 O5 139.1(4) . 4_574
O2 In1 O5 81.9(4) . 4_574
O3 In1 O5 85.7(3) 2_584 4_574
O7 In1 O5 86.4(4) 3 4_574
O4 In1 O5 125.4(4) 2_584 4_574
O6 In1 O8 87.3(5) 4_574 3
O1 In1 O8 83.5(4) . 3
O2 In1 O8 122.7(4) . 3
O3 In1 O8 132.3(4) 2_584 3
O7 In1 O8 57.5(4) 3 3
O4 In1 O8 75.3(4) 2_584 3
O5 In1 O8 130.0(4) 4_574 3
O6 In1 C1 165.8(5) 4_574 .
O1 In1 C1 29.5(4) . .
O2 In1 C1 28.6(4) . .
O3 In1 C1 87.3(4) 2_584 .
O7 In1 C1 90.1(4) 3 .
O4 In1 C1 106.6(4) 2_584 .
O5 In1 C1 110.3(5) 4_574 .
O8 In1 C1 103.7(5) 3 .
O6 In1 C46 28.1(4) 4_574 4_574
O1 In1 C46 166.3(5) . 4_574
O2 In1 C46 109.1(5) . 4_574
O3 In1 C46 90.2(4) 2_584 4_574
O7 In1 C46 85.4(5) 3 4_574
O4 In1 C46 107.3(5) 2_584 4_574
O5 In1 C46 27.5(4) 4_574 4_574
O8 In1 C46 108.9(5) 3 4_574
C1 In1 C46 137.6(6) . 4_574
O6 In1 C64 88.5(5) 4_574 3
O1 In1 C64 89.6(5) . 3
O2 In1 C64 103.9(5) . 3
O3 In1 C64 161.5(5) 2_584 3
O7 In1 C64 28.2(3) 3 3
O4 In1 C64 104.5(5) 2_584 3
O5 In1 C64 109.6(5) 4_574 3
O8 In1 C64 29.3(3) 3 3
C1 In1 C64 96.7(5) . 3
C46 In1 C64 98.7(6) 4_574 3
O6 In1 C28 88.3(4) 4_574 2_584
O1 In1 C28 82.2(4) . 2_584
O2 In1 C28 108.5(4) . 2_584
O3 In1 C28 26.5(3) 2_584 2_584
O7 In1 C28 163.2(5) 3 2_584
O4 In1 C28 30.7(4) 2_584 2_584
O5 In1 C28 105.1(4) 4_574 2_584
O8 In1 C28 105.9(5) 3 2_584
C1 In1 C28 97.2(4) . 2_584
C46 In1 C28 99.1(5) 4_574 2_584
C64 In1 C28 135.2(5) 3 2_584
N8 In4 N7 87.9(5) . .
N8 In4 N6 178.3(5) . .
N7 In4 N6 92.4(4) . .
N8 In4 N5 89.4(5) . .
N7 In4 N5 177.3(5) . .
N6 In4 N5 90.3(4) . .
N8 In4 O20 91.5(4) . .
N7 In4 O20 95.0(4) . .
N6 In4 O20 86.8(4) . .
N5 In4 O20 85.5(4) . .
O36 In7 O31 89.1(5) 4_544 .
O36 In7 O38 82.7(5) 4_544 2_554
O31 In7 O38 89.4(5) . 2_554
O36 In7 O33 126.9(4) 4_544 3
O31 In7 O33 124.4(5) . 3
O38 In7 O33 130.6(5) 2_554 3
O36 In7 O34 85.8(4) 4_544 3
O31 In7 O34 88.1(5) . 3
O38 In7 O34 168.2(5) 2_554 3
O33 In7 O34 59.3(4) 3 3
O36 In7 O32 142.1(5) 4_544 .
O31 In7 O32 53.5(5) . .
O38 In7 O32 90.6(6) 2_554 .
O33 In7 O32 85.1(5) 3 .
O34 In7 O32 97.2(5) 3 .
O36 In7 O37 122.0(5) 4_544 2_554
O31 In7 O37 117.0(6) . 2_554
O38 In7 O37 49.9(5) 2_554 2_554
O33 In7 O37 81.2(5) 3 2_554
O34 In7 O37 140.5(6) 3 2_554
O32 In7 O37 77.9(6) . 2_554
O36 In7 O35 58.9(4) 4_544 4_544
O31 In7 O35 147.1(5) . 4_544
O38 In7 O35 93.3(5) 2_554 4_544
O33 In7 O35 76.7(4) 3 4_544
O34 In7 O35 82.6(4) 3 4_544
O32 In7 O35 159.0(5) . 4_544
O37 In7 O35 88.9(5) 2_554 4_544
O36 In7 C244 106.4(5) 4_544 3
O31 In7 C244 109.7(5) . 3
O38 In7 C244 158.6(6) 2_554 3
O33 In7 C244 29.4(5) 3 3
O34 In7 C244 30.0(5) 3 3
O32 In7 C244 93.3(6) . 3
O37 In7 C244 110.5(7) 2_554 3
O35 In7 C244 75.9(5) 4_544 3
O36 In7 C261 29.6(4) 4_544 4_544
O31 In7 C261 118.0(6) . 4_544
O38 In7 C261 89.9(6) 2_554 4_544
O33 In7 C261 101.1(5) 3 4_544
O34 In7 C261 81.1(5) 3 4_544
O32 In7 C261 171.4(6) . 4_544
O37 In7 C261 108.8(6) 2_554 4_544
O35 In7 C261 29.4(4) 4_544 4_544
C244 In7 C261 89.4(6) 3 4_544
O36 In7 C217 115.2(6) 4_544 .
O31 In7 C217 26.0(5) . .
O38 In7 C217 93.0(6) 2_554 .
O33 In7 C217 104.2(6) 3 .
O34 In7 C217 89.8(6) 3 .
O32 In7 C217 27.8(5) . .
O37 In7 C217 100.5(7) 2_554 .
O35 In7 C217 170.5(6) 4_544 .
C244 In7 C217 100.1(6) 3 .
C261 In7 C217 143.6(7) 4_544 .
N9 In6 N11 166.1(5) . .
N9 In6 N10 88.9(4) . .
N11 In6 N10 91.4(4) . .
N9 In6 N12 86.7(4) . .
N11 In6 N12 89.4(4) . .
N10 In6 N12 164.9(4) . .
N9 In6 O29 101.6(3) . .
N11 In6 O29 92.2(4) . .
N10 In6 O29 96.7(3) . .
N12 In6 O29 98.4(3) . .
N9 In6 O30 79.7(4) . .
N11 In6 O30 86.8(4) . .
N10 In6 O30 78.1(4) . .
N12 In6 O30 86.9(4) . .
O29 In6 O30 174.6(3) . .
N15 In8 N16 90.1(5) . .
N15 In8 N13 170.0(5) . .
N16 In8 N13 86.2(5) . .
N15 In8 N14 92.2(5) . .
N16 In8 N14 174.5(6) . .
N13 In8 N14 90.7(5) . .
N15 In8 O39 83.0(5) . .
N16 In8 O39 86.5(4) . .
N13 In8 O39 87.5(4) . .
N14 In8 O39 88.7(5) . .
N15 In8 O40 93.4(4) . .
N16 In8 O40 91.3(4) . .
N13 In8 O40 96.0(4) . .
N14 In8 O40 93.6(5) . .
O39 In8 O40 175.8(3) . .
C118 O16 In3 88.3(9) . 4_464
C231 C230 C288 125.3(16) . .
C231 C230 C227 115.9(15) . .
C288 C230 C227 117.1(15) . .
C145 O21 In5 89.5(8) . .
C198 N11 C195 103.3(10) . .
C198 N11 In6 130.9(8) . .
C195 N11 In6 124.1(8) . .
C136 O18 In3 94.4(9) . 2_574
C208 O28 In5 91.7(8) . 3_445
C64 O7 In1 89.5(9) . 3_445
C126 N7 C123 107.2(10) . .
C126 N7 In4 131.2(9) . .
C123 N7 In4 121.5(8) . .
C172 O23 In5 94.9(9) . 2_564
C73 O12 In3 87.9(8) . .
C28 O4 In1 89.2(7) . 2_585
N12 C216 C158 124.1(10) . .
N12 C216 C215 109.1(10) . .
C158 C216 C215 126.7(10) . .
C87 N5 C90 109.7(11) . .
C87 N5 In4 123.4(9) . .
C90 N5 In4 126.8(9) . .
C46 O5 In1 88.5(10) . 4_475
O17 C136 O18 123.7(15) . .
O17 C136 C135 122.3(14) . .
O18 C136 C135 112.2(13) . .
O17 C136 In3 67.6(9) . 2_574
O18 C136 In3 56.4(7) . 2_574
C135 C136 In3 166.8(11) . 2_574
C190 O25 In5 89.0(9) . 4_454
C69 N4 C72 106.0(10) . .
C69 N4 In2 125.4(8) . .
C72 N4 In2 128.6(9) . .
C1 O2 In1 88.4(9) . .
C18 N1 C15 109.7(11) . .
C18 N1 In2 125.4(9) . .
C15 N1 In2 124.9(9) . .
C145 O22 In5 96.4(8) . .
N10 C177 C163 127.0(12) . .
N10 C177 C178 107.8(12) . .
C163 C177 C178 125.1(13) . .
C208 O27 In5 89.6(7) . 3_445
C1 O1 In1 87.6(8) . .
C212 C200 C201 120.0 . .
C212 C200 C199 121.4(8) . .
C201 C200 C199 118.6(8) . .
C211 C212 C200 120.0 . .
C211 C212 H212 120.0 . .
C200 C212 H212 120.0 . .
C212 C211 C203 120.0 . .
C212 C211 H211 120.0 . .
C203 C211 H211 120.0 . .
C202 C203 C211 120.0 . .
C202 C203 C204 127.0(8) . .
C211 C203 C204 112.8(8) . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C202 C201 C200 120.0 . .
C202 C201 H201 120.0 . .
C200 C201 H201 120.0 . .
C216 N12 C213 110.0(10) . .
C216 N12 In6 127.9(8) . .
C213 N12 In6 122.1(8) . .
C51 N3 C54 105.2(12) . .
C51 N3 In2 128.1(10) . .
C54 N3 In2 125.9(9) . .
C108 N6 C105 108.2(10) . .
C108 N6 In4 127.1(8) . .
C105 N6 In4 124.5(8) . .
N12 C213 C214 105.7(10) . .
N12 C213 C199 127.4(11) . .
C214 C213 C199 126.0(12) . .
C64 O8 In1 87.4(8) . 3_445
C100 O14 In3 96.2(11) . 3_445
C159 N9 C162 102.1(10) . .
C159 N9 In6 129.4(8) . .
C162 N9 In6 128.4(8) . .
C177 N10 C180 106.6(10) . .
C177 N10 In6 126.4(9) . .
C180 N10 In6 126.0(9) . .
C190 O26 In5 93.4(8) . 4_454
N2 C36 C37 125.1(12) . .
N2 C36 C35 107.0(11) . .
C37 C36 C35 126.6(13) . .
N15 C267 C268 110.6(14) . .
N15 C267 C266 122.6(15) . .
C268 C267 C266 126.6(16) . .
C172 O24 In5 80.6(7) . 2_564
C136 O17 In3 85.4(10) . 2_574
C26 C27 C29 120.0 . .
C26 C27 C28 121.1(9) . .
C29 C27 C28 118.9(9) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C24 C30 120.0 . .
C25 C24 C23 120.5(7) . .
C30 C24 C23 119.4(7) . .
C24 C30 C29 120.0 . .
C24 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C29 C27 120.0 . .
C30 C29 H29 120.0 . .
C27 C29 H29 120.0 . .
C127 C141 C142 129.8(14) . .
C127 C141 N8 124.2(13) . .
C142 C141 N8 105.2(12) . .
C33 N2 C36 110.7(11) . .
C33 N2 In2 127.1(9) . .
C36 N2 In2 122.1(9) . .
C231 N13 C234 109.9(14) . .
C231 N13 In8 129.2(11) . .
C234 N13 In8 120.8(11) . .
O13 C100 O14 119.7(18) . .
O13 C100 C99 122.5(17) . .
O14 C100 C99 117.6(15) . .
O13 C100 In3 63.3(10) . 3_445
O14 C100 In3 56.7(9) . 3_445
C99 C100 In3 174.2(13) . 3_445
C244 O33 In7 90.4(11) . 3_445
C143 C142 C141 110.6(13) . .
C143 C142 H142 124.7 . .
C141 C142 H142 124.7 . .
N13 C231 C230 126.4(16) . .
N13 C231 C232 112.4(16) . .
C230 C231 C232 120.8(18) . .
O25 C190 O26 121.8(12) . .
O25 C190 C189 124.2(15) . .
O26 C190 C189 114.0(13) . .
O25 C190 In5 63.9(7) . 4_454
O26 C190 In5 57.9(6) . 4_454
C189 C190 In5 171.8(12) . 4_454
O7 C64 O8 125.5(13) . .
O7 C64 C63 119.4(14) . .
O8 C64 C63 115.1(13) . .
O7 C64 In1 62.3(7) . 3_445
O8 C64 In1 63.3(7) . 3_445
C63 C64 In1 177.3(12) . 3_445
N6 C108 C109 127.8(11) . .
N6 C108 C107 110.3(10) . .
C109 C108 C107 121.8(12) . .
C270 N15 C267 105.0(13) . .
C270 N15 In8 128.7(12) . .
C267 N15 In8 126.1(11) . .
C127 C126 N7 121.9(13) . .
C127 C126 C125 128.7(14) . .
N7 C126 C125 108.9(12) . .
C217 O32 In7 95.6(11) . .
N4 C69 C55 128.1(11) . .
N4 C69 C70 112.9(11) . .
C55 C69 C70 118.2(11) . .
C288 N16 C285 110.5(13) . .
C288 N16 In8 127.3(11) . .
C285 N16 In8 120.9(11) . .
C16 C17 C18 102.4(11) . .
C16 C17 H17 128.8 . .
C18 C17 H17 128.8 . .
C108 C109 C123 122.7(12) . .
C108 C109 C110 119.8(11) . .
C123 C109 C110 117.2(11) . .
C75 C76 C77 120.0 . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C74 C79 120.0 . .
C75 C74 C73 121.6(8) . .
C79 C74 C73 118.4(8) . .
C78 C79 C74 120.0 . .
C78 C79 H79 120.0 . .
C74 C79 H79 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 C80 120.4(8) . .
C76 C77 C80 119.6(8) . .
C109 C123 C124 127.3(13) . .
C109 C123 N7 128.1(11) . .
C124 C123 N7 104.6(11) . .
N4 C72 C14 124.4(12) . .
N4 C72 C71 111.4(11) . .
C14 C72 C71 124.1(12) . .
C213 C199 C198 128.5(11) . .
C213 C199 C200 116.6(10) . .
C198 C199 C200 114.4(10) . .
O31 C217 O32 107.3(15) . .
O31 C217 C218 133(2) . .
O32 C217 C218 119(2) . .
O31 C217 In7 51.6(9) . .
O32 C217 In7 56.6(9) . .
C218 C217 In7 175.3(17) . .
N2 C33 C19 124.9(11) . .
N2 C33 C34 109.3(11) . .
C19 C33 C34 125.7(12) . .
C53 C52 C51 109.3(14) . .
C53 C52 H52 125.3 . .
C51 C52 H52 125.3 . .
C111 C110 C122 120.0 . .
C111 C110 C109 120.7(8) . .
C122 C110 C109 119.3(8) . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C111 C112 C113 120.0 . .
C111 C112 H112 120.0 . .
C113 C112 H112 120.0 . .
C121 C113 C112 120.0 . .
C121 C113 C114 120.2(8) . .
C112 C113 C114 119.8(8) . .
C113 C121 C122 120.0 . .
C113 C121 H121 120.0 . .
C122 C121 H121 120.0 . .
C121 C122 C110 120.0 . .
C121 C122 H122 120.0 . .
C110 C122 H122 120.0 . .
C115 C114 C120 120.0 . .
C115 C114 C113 119.3(8) . .
C120 C114 C113 120.7(8) . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C117 120.0 . .
C115 C116 H116 120.0 . .
C117 C116 H116 120.0 . .
C116 C117 C119 120.0 . .
C116 C117 C118 120.4(9) . .
C119 C117 C118 119.6(9) . .
C120 C119 C117 120.0 . .
C120 C119 H119 120.0 . .
C117 C119 H119 120.0 . .
C119 C120 C114 120.0 . .
C119 C120 H120 120.0 . .
C114 C120 H120 120.0 . .
N9 C159 C158 120.9(11) . .
N9 C159 C160 111.8(10) . .
C158 C159 C160 126.6(12) . .
C73 O11 In3 93.8(8) . .
C61 C60 C66 120.0 . .
C61 C60 C59 119.1(7) . .
C66 C60 C59 120.6(7) . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C65 C63 C62 120.0 . .
C65 C63 C64 119.8(10) . .
C62 C63 C64 120.2(10) . .
C63 C65 C66 120.0 . .
C63 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C60 120.0 . .
C65 C66 H66 120.0 . .
C60 C66 H66 120.0 . .
O2 C1 O1 125.7(14) . .
O2 C1 C2 120.0(14) . .
O1 C1 C2 114.0(13) . .
O2 C1 In1 63.0(8) . .
O1 C1 In1 62.9(7) . .
C2 C1 In1 176.3(10) . .
C100 O13 In3 90.3(12) . 3_445
C144 N8 C141 106.3(12) . .
C144 N8 In4 127.5(10) . .
C141 N8 In4 124.6(9) . .
C107 C106 C105 107.7(11) . .
C107 C106 H106 126.1 . .
C105 C106 H106 126.1 . .
C217 O31 In7 102.4(12) . .
C287 C288 N16 108.8(15) . .
C287 C288 C230 126.1(18) . .
N16 C288 C230 124.3(16) . .
N5 C87 C86 127.7(13) . .
N5 C87 C88 104.1(12) . .
C86 C87 C88 124.6(13) . .
C160 C161 C162 107.1(11) . .
C160 C161 H161 126.4 . .
C162 C161 H161 126.4 . .
O12 C73 O11 121.3(13) . .
O12 C73 C74 124.2(12) . .
O11 C73 C74 114.5(11) . .
O12 C73 In3 65.0(7) . .
O11 C73 In3 56.2(6) . .
C74 C73 In3 170.6(9) . .
C22 C23 C31 120.0 . .
C22 C23 C24 120.9(7) . .
C31 C23 C24 119.1(7) . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C32 C20 C21 120.0 . .
C32 C20 C19 120.9(8) . .
C21 C20 C19 119.1(8) . .
C31 C32 C20 120.0 . .
C31 C32 H32 120.0 . .
C20 C32 H32 120.0 . .
C32 C31 C23 120.0 . .
C32 C31 H31 120.0 . .
C23 C31 H31 120.0 . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.5(9) . .
C7 C2 C1 118.5(9) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C8 121.3(7) . .
C6 C5 C8 118.5(7) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C161 C160 C159 107.0(11) . .
C161 C160 H160 126.5 . .
C159 C160 H160 126.5 . .
N11 C198 C197 113.6(11) . .
N11 C198 C199 119.4(11) . .
C197 C198 C199 126.9(11) . .
N9 C162 C161 111.7(10) . .
N9 C162 C163 122.4(11) . .
C161 C162 C163 125.1(12) . .
C13 C8 C9 120.0 . .
C13 C8 C5 120.8(7) . .
C9 C8 C5 118.7(7) . .
C12 C13 C8 120.0 . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C14 120.3(8) . .
C12 C11 C14 119.6(8) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C106 C107 C108 106.3(11) . .
C106 C107 H107 126.8 . .
C108 C107 H107 126.8 . .
N1 C18 C17 111.2(11) . .
N1 C18 C19 125.4(11) . .
C17 C18 C19 123.2(12) . .
C148 C147 C146 120.0 . .
C148 C147 H147 120.0 . .
C146 C147 H147 120.0 . .
C147 C148 C149 120.0 . .
C147 C148 H148 120.0 . .
C149 C148 H148 120.0 . .
C156 C149 C148 120.0 . .
C156 C149 C150 118.9(7) . .
C148 C149 C150 121.0(7) . .
C149 C156 C157 120.0 . .
C149 C156 H156 120.0 . .
C157 C156 H156 120.0 . .
C156 C157 C146 120.0 . .
C156 C157 H157 120.0 . .
C146 C157 H157 120.0 . .
C157 C146 C147 120.0 . .
C157 C146 C145 120.7(9) . .
C147 C146 C145 119.3(9) . .
C89 C88 C87 110.0(13) . .
C89 C88 H88 125.0 . .
C87 C88 H88 125.0 . .
C197 C196 C195 110.5(12) . .
C197 C196 H196 124.7 . .
C195 C196 H196 124.7 . .
C216 C158 C159 129.3(11) . .
C216 C158 C153 116.1(9) . .
C159 C158 C153 114.4(10) . .
C141 C127 C126 129.6(14) . .
C141 C127 C128 115.4(12) . .
C126 C127 C128 115.0(12) . .
N11 C195 C196 108.0(10) . .
N11 C195 C181 126.1(11) . .
C196 C195 C181 125.8(12) . .
N5 C90 C91 122.5(13) . .
N5 C90 C89 110.9(12) . .
C91 C90 C89 126.6(14) . .
C104 C92 C93 120.0 . .
C104 C92 C91 126.4(9) . .
C93 C92 C91 113.5(9) . .
C92 C104 C103 120.0 . .
C92 C104 H104 120.0 . .
C103 C104 H104 120.0 . .
C95 C103 C104 120.0 . .
C95 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
C103 C95 C94 120.0 . .
C103 C95 C96 115.1(10) . .
C94 C95 C96 124.9(10) . .
C93 C94 C95 120.0 . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
N3 C51 C37 120.9(13) . .
N3 C51 C52 109.9(12) . .
C37 C51 C52 127.9(13) . .
C70 C71 C72 105.1(11) . .
C70 C71 H71 127.5 . .
C72 C71 H71 127.5 . .
N13 C234 C235 130.8(16) . .
N13 C234 C233 99.3(13) . .
C235 C234 C233 128.2(14) . .
C214 C215 C216 105.0(10) . .
C214 C215 H215 127.5 . .
C216 C215 H215 127.5 . .
C215 C214 C213 109.4(11) . .
C215 C214 H214 125.3 . .
C213 C214 H214 125.3 . .
C17 C16 C15 111.4(12) . .
C17 C16 H16 124.3 . .
C15 C16 H16 124.3 . .
C186 C192 C191 120.0 . .
C186 C192 H192 120.0 . .
C191 C192 H192 120.0 . .
C187 C186 C192 120.0 . .
C187 C186 C185 121.8(9) . .
C192 C186 C185 118.2(9) . .
C186 C187 C188 120.0 . .
C186 C187 H187 120.0 . .
C188 C187 H187 120.0 . .
C187 C188 C189 120.0 . .
C187 C188 H188 120.0 . .
C189 C188 H188 120.0 . .
C191 C189 C188 120.0 . .
C191 C189 C190 123.9(10) . .
C188 C189 C190 115.9(10) . .
C189 C191 C192 120.0 . .
C189 C191 H191 120.0 . .
C192 C191 H191 120.0 . .
C33 C19 C18 128.9(11) . .
C33 C19 C20 116.6(10) . .
C18 C19 C20 114.5(10) . .
C105 C91 C90 130.0(13) . .
C105 C91 C92 111.7(11) . .
C90 C91 C92 118.3(12) . .
N8 C144 C86 128.6(13) . .
N8 C144 C143 115.9(13) . .
C86 C144 C143 115.4(13) . .
C130 C131 C139 120.0 . .
C130 C131 C132 123.6(10) . .
C139 C131 C132 116.4(9) . .
C129 C130 C131 120.0 . .
C129 C130 H130 120.0 . .
C131 C130 H130 120.0 . .
C130 C129 C128 120.0 . .
C130 C129 H129 120.0 . .
C128 C129 H129 120.0 . .
C129 C128 C140 120.0 . .
C129 C128 C127 121.1(9) . .
C140 C128 C127 118.9(10) . .
C139 C140 C128 120.0 . .
C139 C140 H140 120.0 . .
C128 C140 H140 120.0 . .
C140 C139 C131 120.0 . .
C140 C139 H139 120.0 . .
C131 C139 H139 120.0 . .
C250 C251 C252 103.7(16) . .
C250 C251 H251 128.1 . .
C252 C251 H251 128.1 . .
C251 C250 C249 118.9(16) . .
C251 C250 H250 120.6 . .
C249 C250 H250 120.6 . .
C205 C204 C210 120.0 . .
C205 C204 C203 117.2(7) . .
C210 C204 C203 122.5(7) . .
C204 C205 C206 120.0 . .
C204 C205 H205 120.0 . .
C206 C205 H205 120.0 . .
C207 C206 C205 120.0 . .
C207 C206 H206 120.0 . .
C205 C206 H206 120.0 . .
C206 C207 C209 120.0 . .
C206 C207 C208 124.8(8) . .
C209 C207 C208 115.2(9) . .
C210 C209 C207 120.0 . .
C210 C209 H209 120.0 . .
C207 C209 H209 120.0 . .
C209 C210 C204 120.0 . .
C209 C210 H210 120.0 . .
C204 C210 H210 120.0 . .
N10 C180 C179 109.9(12) . .
N10 C180 C181 125.8(12) . .
C179 C180 C181 123.6(13) . .
C142 C143 C144 101.4(13) . .
C142 C143 H143 129.3 . .
C144 C143 H143 129.3 . .
C71 C70 C69 103.5(11) . .
C71 C70 H70 128.2 . .
C69 C70 H70 128.2 . .
O33 C244 O34 121.9(15) . .
O33 C244 C243 120.1(18) . .
O34 C244 C243 117.2(16) . .
O33 C244 In7 60.2(9) . 3_445
O34 C244 In7 62.1(8) . 3_445
C243 C244 In7 177.4(12) . 3_445
C91 C105 N6 125.7(11) . .
C91 C105 C106 126.9(12) . .
N6 C105 C106 107.4(10) . .
C69 C55 C54 123.4(11) . .
C69 C55 C56 117.3(10) . .
C54 C55 C56 115.6(11) . .
C177 C163 C162 123.9(12) . .
C177 C163 C164 119.1(11) . .
C162 C163 C164 115.8(11) . .
N1 C15 C16 104.8(11) . .
N1 C15 C14 126.9(12) . .
C16 C15 C14 128.3(13) . .
N3 C54 C53 112.2(12) . .
N3 C54 C55 123.1(13) . .
C53 C54 C55 124.4(13) . .
C286 C287 C288 103.6(17) . .
C286 C287 H287 128.2 . .
C288 C287 H287 128.2 . .
C15 C14 C72 125.9(12) . .
C15 C14 C11 117.0(11) . .
C72 C14 C11 116.8(11) . .
C34 C35 C36 106.0(12) . .
C34 C35 H35 127.0 . .
C36 C35 H35 127.0 . .
C222 C221 C220 120.0 . .
C222 C221 C224 125.1(13) . .
C220 C221 C224 114.8(13) . .
C223 C222 C221 120.0 . .
C223 C222 H222 120.0 . .
C221 C222 H222 120.0 . .
C222 C223 C218 120.0 . .
C222 C223 H223 120.0 . .
C218 C223 H223 120.0 . .
C219 C218 C223 120.0 . .
C219 C218 C217 118.4(15) . .
C223 C218 C217 121.6(15) . .
C218 C219 C220 120.0 . .
C218 C219 H219 120.0 . .
C220 C219 H219 120.0 . .
C219 C220 C221 120.0 . .
C219 C220 H220 120.0 . .
C221 C220 H220 120.0 . .
C271 C285 C286 137.1(17) . .
C271 C285 N16 124.6(14) . .
C286 C285 N16 98.3(14) . .
C48 C42 C43 120.0 . .
C48 C42 C41 120.1(8) . .
C43 C42 C41 119.9(8) . .
C47 C48 C42 120.0 . .
C47 C48 H48 120.0 . .
C42 C48 H48 120.0 . .
C48 C47 C45 120.0 . .
C48 C47 H47 120.0 . .
C45 C47 H47 120.0 . .
C47 C45 C44 120.0 . .
C47 C45 C46 120.9(10) . .
C44 C45 C46 119.0(10) . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C125 C124 C123 108.6(12) . .
C125 C124 H124 125.7 . .
C123 C124 H124 125.7 . .
C88 C89 C90 104.8(13) . .
C88 C89 H89 127.6 . .
C90 C89 H89 127.6 . .
C85 C80 C81 120.0 . .
C85 C80 C77 118.7(8) . .
C81 C80 C77 121.3(8) . .
C80 C85 C84 120.0 . .
C80 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84 120.0 . .
C83 C84 H84 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 C86 119.0(9) . .
C84 C83 C86 121.0(9) . .
C83 C82 C81 120.0 . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C252 C266 C267 130.0(15) . .
C252 C266 C253 114.1(13) . .
C267 C266 C253 115.8(13) . .
C35 C34 C33 106.7(12) . .
C35 C34 H34 126.7 . .
C33 C34 H34 126.7 . .
C151 C150 C155 120.0 . .
C151 C150 C149 118.8(7) . .
C155 C150 C149 121.2(7) . .
C152 C151 C150 120.0 . .
C152 C151 H151 120.0 . .
C150 C151 H151 120.0 . .
C153 C152 C151 120.0 . .
C153 C152 H152 120.0 . .
C151 C152 H152 120.0 . .
C154 C153 C152 120.0 . .
C154 C153 C158 116.8(7) . .
C152 C153 C158 123.1(7) . .
C153 C154 C155 120.0 . .
C153 C154 H154 120.0 . .
C155 C154 H154 120.0 . .
C154 C155 C150 120.0 . .
C154 C155 H155 120.0 . .
C150 C155 H155 120.0 . .
N15 C270 C271 122.0(15) . .
N15 C270 C269 107.0(15) . .
C271 C270 C269 127.1(17) . .
C87 C86 C144 120.1(12) . .
C87 C86 C83 116.0(11) . .
C144 C86 C83 122.2(11) . .
C165 C166 C167 120.0 . .
C165 C166 H166 120.0 . .
C167 C166 H166 120.0 . .
C164 C165 C166 120.0 . .
C164 C165 H165 120.0 . .
C166 C165 H165 120.0 . .
C176 C164 C165 120.0 . .
C176 C164 C163 122.9(8) . .
C165 C164 C163 117.1(8) . .
C175 C176 C164 120.0 . .
C175 C176 H176 120.0 . .
C164 C176 H176 120.0 . .
C176 C175 C167 120.0 . .
C176 C175 H175 120.0 . .
C167 C175 H175 120.0 . .
C175 C167 C166 120.0 . .
C175 C167 C168 121.4(7) . .
C166 C167 C168 118.3(7) . .
C196 C197 C198 104.7(12) . .
C196 C197 H197 127.7 . .
C198 C197 H197 127.7 . .
C237 C236 C248 120.0 . .
C237 C236 C235 119.3(11) . .
C248 C236 C235 119.6(11) . .
C236 C237 C238 120.0 . .
C236 C237 H237 120.0 . .
C238 C237 H237 120.0 . .
C239 C238 C237 120.0 . .
C239 C238 H238 120.0 . .
C237 C238 H238 120.0 . .
C238 C239 C247 120.0 . .
C238 C239 C240 119.5(11) . .
C247 C239 C240 120.0(11) . .
C248 C247 C239 120.0 . .
C248 C247 H247 120.0 . .
C239 C247 H247 120.0 . .
C247 C248 C236 120.0 . .
C247 C248 H248 120.0 . .
C236 C248 H248 120.0 . .
C232 C233 C234 115.7(16) . .
C232 C233 H233 122.2 . .
C234 C233 H233 122.2 . .
C244 O34 In7 87.9(10) . 3_445
C235 C249 C250 134.6(15) . .
C235 C249 N14 128.3(16) . .
C250 C249 N14 97.1(13) . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C137 C135 C134 120.0 . .
C137 C135 C136 119.2(10) . .
C134 C135 C136 120.6(10) . .
C135 C137 C138 120.0 . .
C135 C137 H137 120.0 . .
C138 C137 H137 120.0 . .
C132 C138 C137 120.0 . .
C132 C138 H138 120.0 . .
C137 C138 H138 120.0 . .
C138 C132 C133 120.0 . .
C138 C132 C131 124.0(9) . .
C133 C132 C131 116.0(9) . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C252 N14 C249 115.3(13) . .
C252 N14 In8 121.1(11) . .
C249 N14 In8 123.6(11) . .
C233 C232 C231 102.3(17) . .
C233 C232 H232 128.8 . .
C231 C232 H232 128.8 . .
C268 C269 C270 112.8(17) . .
C268 C269 H269 123.6 . .
C270 C269 H269 123.6 . .
C249 C235 C234 123.8(15) . .
C249 C235 C236 122.6(13) . .
C234 C235 C236 113.6(12) . .
C96 C102 C101 120.0 . .
C96 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 C96 C97 120.0 . .
C102 C96 C95 123.6(9) . .
C97 C96 C95 116.4(9) . .
C98 C97 C96 120.0 . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C99 120.0 . .
C97 C98 H98 120.0 . .
C99 C98 H98 120.0 . .
C101 C99 C98 120.0 . .
C101 C99 C100 121.6(10) . .
C98 C99 C100 118.0(10) . .
C99 C101 C102 120.0 . .
C99 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C124 C125 C126 110.6(12) . .
C124 C125 H125 124.7 . .
C126 C125 H125 124.7 . .
C180 C181 C195 123.5(11) . .
C180 C181 C182 122.2(11) . .
C195 C181 C182 113.6(11) . .
C51 C37 C36 130.1(12) . .
C51 C37 C38 111.9(11) . .
C36 C37 C38 116.9(11) . .
C224 C225 C226 120.0 . .
C224 C225 H225 120.0 . .
C226 C225 H225 120.0 . .
C229 C224 C225 120.0 . .
C229 C224 C221 115.4(11) . .
C225 C224 C221 124.3(10) . .
C228 C229 C224 120.0 . .
C228 C229 H229 120.0 . .
C224 C229 H229 120.0 . .
C229 C228 C227 120.0 . .
C229 C228 H228 120.0 . .
C227 C228 H228 120.0 . .
C228 C227 C226 120.0 . .
C228 C227 C230 116.3(10) . .
C226 C227 C230 123.3(10) . .
C227 C226 C225 120.0 . .
C227 C226 H226 120.0 . .
C225 C226 H226 120.0 . .
C178 C179 C180 105.6(13) . .
C178 C179 H179 127.2 . .
C180 C179 H179 127.2 . .
C169 C168 C174 120.0 . .
C169 C168 C167 119.5(7) . .
C174 C168 C167 120.4(7) . .
C168 C169 C170 120.0 . .
C168 C169 H169 120.0 . .
C170 C169 H169 120.0 . .
C171 C170 C169 120.0 . .
C171 C170 H170 120.0 . .
C169 C170 H170 120.0 . .
C170 C171 C173 120.0 . .
C170 C171 C172 120.7(9) . .
C173 C171 C172 119.2(9) . .
C171 C173 C174 120.0 . .
C171 C173 H173 120.0 . .
C174 C173 H173 120.0 . .
C173 C174 C168 120.0 . .
C173 C174 H174 120.0 . .
C168 C174 H174 120.0 . .
C269 C268 C267 102.3(16) . .
C269 C268 H268 128.9 . .
C267 C268 H268 128.9 . .
C270 C271 C285 130.6(15) . .
C270 C271 C272 116.8(14) . .
C285 C271 C272 111.8(14) . .
C194 C182 C183 120.0 . .
C194 C182 C181 125.2(9) . .
C183 C182 C181 114.7(9) . .
C182 C194 C193 120.0 . .
C182 C194 H194 120.0 . .
C193 C194 H194 120.0 . .
C185 C193 C194 120.0 . .
C185 C193 H193 120.0 . .
C194 C193 H193 120.0 . .
C193 C185 C184 120.0 . .
C193 C185 C186 119.4(9) . .
C184 C185 C186 120.4(9) . .
C185 C184 C183 120.0 . .
C185 C184 H184 120.0 . .
C183 C184 H184 120.0 . .
C184 C183 C182 120.0 . .
C184 C183 H183 120.0 . .
C182 C183 H183 120.0 . .
C179 C178 C177 110.1(13) . .
C179 C178 H178 124.9 . .
C177 C178 H178 124.9 . .
O15 C118 O16 122.9(14) . .
O15 C118 C117 117.2(13) . .
O16 C118 C117 119.8(13) . .
O15 C118 In3 60.7(8) . 4_464
O16 C118 In3 62.2(8) . 4_464
C117 C118 In3 175.3(10) . 4_464
C118 O15 In3 91.1(9) . 4_464
C28 O3 In1 94.0(9) . 2_585
O3 C28 O4 119.6(12) . .
O3 C28 C27 125.4(14) . .
O4 C28 C27 115.0(12) . .
O3 C28 In1 59.5(7) . 2_585
O4 C28 In1 60.1(6) . 2_585
C27 C28 In1 175.1(11) . 2_585
C52 C53 C54 103.2(13) . .
C52 C53 H53 128.4 . .
C54 C53 H53 128.4 . .
C254 C253 C265 120.0 . .
C254 C253 C266 119.3(9) . .
C265 C253 C266 120.7(9) . .
C255 C254 C253 120.0 . .
C255 C254 H254 120.0 . .
C253 C254 H254 120.0 . .
C254 C255 C256 120.0 . .
C254 C255 H255 120.0 . .
C256 C255 H255 120.0 . .
C255 C256 C264 120.0 . .
C255 C256 C257 119.7(9) . .
C264 C256 C257 120.3(9) . .
C256 C264 C265 120.0 . .
C256 C264 H264 120.0 . .
C265 C264 H264 120.0 . .
C264 C265 C253 120.0 . .
C264 C265 H265 120.0 . .
C253 C265 H265 120.0 . .
C241 C242 C243 120.0 . .
C241 C242 H242 120.0 . .
C243 C242 H242 120.0 . .
C242 C241 C240 120.0 . .
C242 C241 H241 120.0 . .
C240 C241 H241 120.0 . .
C246 C240 C241 120.0 . .
C246 C240 C239 117.0(11) . .
C241 C240 C239 122.9(11) . .
C240 C246 C245 120.0 . .
C240 C246 H246 120.0 . .
C245 C246 H246 120.0 . .
C243 C245 C246 120.0 . .
C243 C245 H245 120.0 . .
C246 C245 H245 120.0 . .
C245 C243 C242 120.0 . .
C245 C243 C244 120.7(13) . .
C242 C243 C244 119.3(13) . .
N14 C252 C266 127.5(15) . .
N14 C252 C251 104.6(14) . .
C266 C252 C251 127.3(17) . .
O23 C172 O24 127.0(12) . .
O23 C172 C171 119.1(14) . .
O24 C172 C171 113.9(13) . .
O23 C172 In5 58.1(7) . 2_564
O24 C172 In5 69.0(7) . 2_564
C171 C172 In5 176.4(11) . 2_564
C274 C275 C283 120.0 . .
C274 C275 C276 115.5(12) . .
C283 C275 C276 124.4(12) . .
C275 C274 C273 120.0 . .
C275 C274 H274 120.0 . .
C273 C274 H274 120.0 . .
C272 C273 C274 120.0 . .
C272 C273 H273 120.0 . .
C274 C273 H273 120.0 . .
C273 C272 C284 120.0 . .
C273 C272 C271 116.6(12) . .
C284 C272 C271 123.4(12) . .
C283 C284 C272 120.0 . .
C283 C284 H284 120.0 . .
C272 C284 H284 120.0 . .
C284 C283 C275 120.0 . .
C284 C283 H283 120.0 . .
C275 C283 H283 120.0 . .
C258 C257 C263 120.0 . .
C258 C257 C256 117.2(10) . .
C263 C257 C256 122.6(10) . .
C259 C258 C257 120.0 . .
C259 C258 H258 120.0 . .
C257 C258 H258 120.0 . .
C258 C259 C260 120.0 . .
C258 C259 H259 120.0 . .
C260 C259 H259 120.0 . .
C259 C260 C262 120.0 . .
C259 C260 C261 124.2(12) . .
C262 C260 C261 115.8(12) . .
C263 C262 C260 120.0 . .
C263 C262 H262 120.0 . .
C260 C262 H262 120.0 . .
C262 C263 C257 120.0 . .
C262 C263 H263 120.0 . .
C257 C263 H263 120.0 . .
O21 C145 O22 118.4(11) . .
O21 C145 C146 119.9(13) . .
O22 C145 C146 121.2(13) . .
O21 C145 In5 62.7(6) . .
O22 C145 In5 55.8(6) . .
C146 C145 In5 173.2(9) . .
C46 O6 In1 94.0(9) . 4_475
O28 C208 O27 122.0(12) . .
O28 C208 C207 123.1(13) . .
O27 C208 C207 114.6(12) . .
O28 C208 In5 61.1(7) . 3_445
O27 C208 In5 60.9(6) . 3_445
C207 C208 In5 173.7(10) . 3_445
O5 C46 O6 121.6(13) . .
O5 C46 C45 123.7(16) . .
O6 C46 C45 114.3(15) . .
O5 C46 In1 64.0(8) . 4_475
O6 C46 In1 57.9(7) . 4_475
C45 C46 In1 172.2(13) . 4_475
C280 O38 In7 103.1(13) . 2
O37 C280 O38 107.3(18) . .
O37 C280 C279 126(2) . .
O38 C280 C279 126(2) . .
C261 O35 In7 87.4(12) . 4_445
C280 O37 In7 99.4(14) . 2
C261 O36 In7 95.4(12) . 4_445
C39 C38 C50 120.0 . .
C39 C38 C37 122.2(9) . .
C50 C38 C37 117.6(9) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C49 120.0 . .
C40 C41 C42 120.4(8) . .
C49 C41 C42 119.5(8) . .
C50 C49 C41 120.0 . .
C50 C49 H49 120.0 . .
C41 C49 H49 120.0 . .
C49 C50 C38 120.0 . .
C49 C50 H50 120.0 . .
C38 C50 H50 120.0 . .
O35 C261 O36 117.7(19) . .
O35 C261 C260 120.6(18) . .
O36 C261 C260 121.1(17) . .
O35 C261 In7 63.2(11) . 4_445
O36 C261 In7 55.0(10) . 4_445
C260 C261 In7 176.1(13) . 4_445
C279 C278 C277 120.0 . .
C279 C278 H278 120.0 . .
C277 C278 H278 120.0 . .
C281 C279 C278 120.0 . .
C281 C279 C280 117.4(16) . .
C278 C279 C280 122.5(16) . .
C282 C281 C279 120.0 . .
C282 C281 H281 120.0 . .
C279 C281 H281 120.0 . .
C281 C282 C276 120.0 . .
C281 C282 H282 120.0 . .
C276 C282 H282 120.0 . .
C277 C276 C282 120.0 . .
C277 C276 C275 114.0(14) . .
C282 C276 C275 125.8(14) . .
C276 C277 C278 120.0 . .
C276 C277 H277 120.0 . .
C278 C277 H277 120.0 . .
C287 C286 C285 116.8(17) . .
C287 C286 H286 121.6 . .
C285 C286 H286 121.6 . .
C68 C56 C57 120.0 . .
C68 C56 C55 123.6(9) . .
C57 C56 C55 116.4(9) . .
C67 C68 C56 120.0 . .
C67 C68 H68 120.0 . .
C56 C68 H68 120.0 . .
C68 C67 C59 120.0 . .
C68 C67 H67 120.0 . .
C59 C67 H67 120.0 . .
C58 C59 C67 120.0 . .
C58 C59 C60 117.4(8) . .
C67 C59 C60 122.1(8) . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In3 O11 2.153(9) .
In3 O14 2.187(11) 3
In3 O18 2.201(10) 2_575
In3 O15 2.313(10) 4_565
In3 O13 2.323(11) 3
In3 O12 2.344(9) .
In3 O16 2.348(11) 4_565
In3 O17 2.443(11) 2_575
In3 C73 2.583(12) .
In3 C100 2.602(17) 3
In3 C136 2.634(14) 2_575
In3 C118 2.653(15) 4_565
In5 O22 2.199(9) .
In5 O23 2.211(9) 2_565
In5 O26 2.234(9) 4
In5 O27 2.272(8) 3
In5 O28 2.278(9) 3
In5 O21 2.349(9) .
In5 O25 2.364(9) 4
In5 O24 2.456(9) 2_565
In5 C172 2.596(13) 2_565
In5 C208 2.601(12) 3
In5 C190 2.632(12) 4
In5 C145 2.644(11) .
In2 N3 2.046(12) .
In2 N4 2.074(10) .
In2 N1 2.139(11) .
In2 N2 2.181(10) .
In2 O9 2.273(10) .
In2 O10 2.299(11) .
In1 O6 2.207(11) 4_574
In1 O1 2.280(9) .
In1 O2 2.281(9) .
In1 O3 2.311(8) 2_584
In1 O7 2.317(11) 3
In1 O4 2.320(9) 2_584
In1 O5 2.337(11) 4_574
In1 O8 2.341(11) 3
In1 C1 2.560(14) .
In1 C46 2.600(12) 4_574
In1 C64 2.618(11) 3
In1 C28 2.675(13) 2_584
In4 N8 2.033(12) .
In4 N7 2.051(10) .
In4 N6 2.063(10) .
In4 N5 2.082(11) .
In4 O20 2.577(12) .
In7 O36 2.170(11) 4_544
In7 O31 2.171(12) .
In7 O38 2.195(14) 2_554
In7 O33 2.227(13) 3
In7 O34 2.268(11) 3
In7 O32 2.272(14) .
In7 O37 2.293(15) 2_554
In7 O35 2.356(13) 4_544
In7 C244 2.565(15) 3
In7 C261 2.64(2) 4_544
In7 C217 2.707(15) .
In6 N9 2.049(11) .
In6 N11 2.062(11) .
In6 N10 2.081(10) .
In6 N12 2.163(10) .
In6 O29 2.483(8) .
In6 O30 2.558(11) .
In8 N15 2.078(13) .
In8 N16 2.090(13) .
In8 N13 2.130(13) .
In8 N14 2.175(14) .
In8 O39 2.351(12) .
In8 O40 2.519(11) .
O16 C118 1.307(13) .
O16 In3 2.348(11) 4_464
C230 C231 1.353(15) .
C230 C288 1.444(15) .
C230 C227 1.499(18) .
O21 C145 1.233(14) .
N11 C198 1.382(14) .
N11 C195 1.435(15) .
O18 C136 1.289(13) .
O18 In3 2.201(10) 2_574
O28 C208 1.188(13) .
O28 In5 2.278(9) 3_445
O7 C64 1.239(13) .
O7 In1 2.317(11) 3_445
N7 C126 1.353(16) .
N7 C123 1.481(16) .
O23 C172 1.184(15) .
O23 In5 2.211(9) 2_564
O12 C73 1.178(12) .
O4 C28 1.366(15) .
O4 In1 2.320(9) 2_585
C216 N12 1.310(13) .
C216 C158 1.394(12) .
C216 C215 1.464(12) .
N5 C87 1.363(16) .
N5 C90 1.374(16) .
O5 C46 1.199(17) .
O5 In1 2.337(11) 4_475
C136 O17 1.199(13) .
C136 C135 1.524(13) .
C136 In3 2.634(14) 2_574
O25 C190 1.200(15) .
O25 In5 2.364(9) 4_454
N4 C69 1.302(14) .
N4 C72 1.347(15) .
O2 C1 1.226(15) .
N1 C18 1.318(14) .
N1 C15 1.343(15) .
O22 C145 1.244(14) .
C177 N10 1.386(16) .
C177 C163 1.385(13) .
C177 C178 1.408(14) .
O27 C208 1.281(15) .
O27 In5 2.272(8) 3_445
O1 C1 1.263(15) .
C200 C212 1.3900 .
C200 C201 1.3900 .
C200 C199 1.496(14) .
C212 C211 1.3900 .
C212 H212 0.9500 .
C211 C203 1.3900 .
C211 H211 0.9500 .
C203 C202 1.3900 .
C203 C204 1.490(8) .
C202 C201 1.3900 .
C202 H202 0.9500 .
C201 H201 0.9500 .
N12 C213 1.392(14) .
N3 C51 1.356(16) .
N3 C54 1.392(16) .
N6 C108 1.357(14) .
N6 C105 1.386(14) .
C213 C214 1.425(12) .
C213 C199 1.435(13) .
O8 C64 1.281(14) .
O8 In1 2.341(11) 3_445
O14 C100 1.192(16) .
O14 In3 2.187(11) 3_445
N9 C159 1.413(15) .
N9 C162 1.419(15) .
N10 C180 1.396(15) .
O26 C190 1.267(15) .
O26 In5 2.234(9) 4_454
C36 N2 1.336(16) .
C36 C37 1.465(14) .
C36 C35 1.467(13) .
C267 N15 1.417(19) .
C267 C268 1.428(15) .
C267 C266 1.436(14) .
O24 C172 1.334(16) .
O24 In5 2.456(8) 2_564
O17 In3 2.443(11) 2_574
C27 C26 1.3900 .
C27 C29 1.3900 .
C27 C28 1.462(13) .
C26 C25 1.3900 .
C26 H26 0.9500 .
C25 C24 1.3900 .
C25 H25 0.9500 .
C24 C30 1.3900 .
C24 C23 1.537(8) .
C30 C29 1.3900 .
C30 H30 0.9500 .
C29 H29 0.9500 .
C141 C127 1.348(14) .
C141 C142 1.435(9) .
C141 N8 1.477(17) .
N2 C33 1.281(14) .
N13 C231 1.320(19) .
N13 C234 1.414(17) .
C100 O13 1.160(17) .
C100 C99 1.497(17) .
C100 In3 2.602(17) 3_445
O33 C244 1.258(18) .
O33 In7 2.227(13) 3_445
C142 C143 1.393(9) .
C142 H142 0.9500 .
C231 C232 1.385(15) .
C190 C189 1.460(11) .
C190 In5 2.632(12) 4_454
C64 C63 1.544(10) .
C64 In1 2.618(11) 3_445
C108 C109 1.397(13) .
C108 C107 1.457(13) .
N15 C270 1.335(18) .
C126 C127 1.348(13) .
C126 C125 1.422(13) .
O32 C217 1.27(2) .
C69 C55 1.439(13) .
C69 C70 1.479(13) .
N16 C288 1.40(2) .
N16 C285 1.439(18) .
C17 C16 1.362(13) .
C17 C18 1.393(13) .
C17 H17 0.9500 .
C109 C123 1.452(13) .
C109 C110 1.473(14) .
C76 C75 1.3900 .
C76 C77 1.3900 .
C76 H76 0.9500 .
C75 C74 1.3900 .
C75 H75 0.9500 .
C74 C79 1.3900 .
C74 C73 1.544(13) .
C79 C78 1.3900 .
C79 H79 0.9500 .
C78 C77 1.3900 .
C78 H78 0.9500 .
C77 C80 1.541(7) .
C123 C124 1.457(13) .
C72 C14 1.434(13) .
C72 C71 1.463(13) .
C199 C198 1.442(13) .
C217 O31 1.22(2) .
C217 C218 1.469(13) .
C33 C19 1.385(13) .
C33 C34 1.448(13) .
C52 C53 1.379(14) .
C52 C51 1.432(14) .
C52 H52 0.9500 .
C110 C111 1.3900 .
C110 C122 1.3900 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 C113 1.3900 .
C112 H112 0.9500 .
C113 C121 1.3900 .
C113 C114 1.522(9) .
C121 C122 1.3900 .
C121 H121 0.9500 .
C122 H122 0.9500 .
C114 C115 1.3900 .
C114 C120 1.3900 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C119 1.3900 .
C117 C118 1.495(15) .
C119 C120 1.3900 .
C119 H119 0.9500 .
C120 H120 0.9500 .
C159 C158 1.413(12) .
C159 C160 1.435(13) .
O11 C73 1.292(12) .
C60 C61 1.3900 .
C60 C66 1.3900 .
C60 C59 1.488(9) .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C65 1.3900 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C1 C2 1.512(15) .
O13 In3 2.323(11) 3_445
N8 C144 1.266(16) .
C106 C107 1.362(13) .
C106 C105 1.479(13) .
C106 H106 0.9500 .
C288 C287 1.394(12) .
C87 C86 1.409(14) .
C87 C88 1.481(14) .
C161 C160 1.358(12) .
C161 C162 1.431(13) .
C161 H161 0.9500 .
C23 C22 1.3900 .
C23 C31 1.3900 .
C22 C21 1.3900 .
C22 H22 0.9500 .
C21 C20 1.3900 .
C21 H21 0.9500 .
C20 C32 1.3900 .
C20 C19 1.534(11) .
C32 C31 1.3900 .
C32 H32 0.9500 .
C31 H31 0.9500 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 C8 1.506(7) .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C160 H160 0.9500 .
C198 C197 1.438(13) .
C162 C163 1.489(13) .
C8 C13 1.3900 .
C8 C9 1.3900 .
C13 C12 1.3900 .
C13 H13 0.9500 .
C12 C11 1.3900 .
C12 H12 0.9500 .
C11 C10 1.3900 .
C11 C14 1.490(13) .
C10 C9 1.3900 .
C10 H10 0.9500 .
C9 H9 0.9500 .
C107 H107 0.9500 .
C18 C19 1.462(13) .
C147 C148 1.3900 .
C147 C146 1.3900 .
C147 H147 0.9500 .
C148 C149 1.3900 .
C148 H148 0.9500 .
C149 C156 1.3900 .
C149 C150 1.476(8) .
C156 C157 1.3900 .
C156 H156 0.9500 .
C157 C146 1.3900 .
C157 H157 0.9500 .
C146 C145 1.460(11) .
C88 C89 1.374(14) .
C88 H88 0.9500 .
C196 C197 1.339(11) .
C196 C195 1.445(13) .
C196 H196 0.9500 .
C158 C153 1.526(12) .
C127 C128 1.502(15) .
C195 C181 1.463(13) .
C90 C91 1.388(13) .
C90 C89 1.401(13) .
C92 C104 1.3900 .
C92 C93 1.3900 .
C92 C91 1.541(15) .
C104 C103 1.3900 .
C104 H104 0.9500 .
C103 C95 1.3900 .
C103 H103 0.9500 .
C95 C94 1.3900 .
C95 C96 1.539(7) .
C94 C93 1.3900 .
C94 H94 0.9500 .
C93 H93 0.9500 .
C51 C37 1.397(14) .
C71 C70 1.373(11) .
C71 H71 0.9500 .
C234 C235 1.424(15) .
C234 C233 1.438(15) .
C215 C214 1.353(12) .
C215 H215 0.9500 .
C214 H214 0.9500 .
C16 C15 1.397(13) .
C16 H16 0.9500 .
C192 C186 1.3900 .
C192 C191 1.3900 .
C192 H192 0.9500 .
C186 C187 1.3900 .
C186 C185 1.494(7) .
C187 C188 1.3900 .
C187 H187 0.9500 .
C188 C189 1.3900 .
C188 H188 0.9500 .
C189 C191 1.3900 .
C191 H191 0.9500 .
C91 C105 1.371(13) .
C144 C86 1.434(14) .
C144 C143 1.469(9) .
C131 C130 1.3900 .
C131 C139 1.3900 .
C131 C132 1.502(10) .
C130 C129 1.3900 .
C130 H130 0.9500 .
C129 C128 1.3900 .
C129 H129 0.9500 .
C128 C140 1.3900 .
C140 C139 1.3900 .
C140 H140 0.9500 .
C139 H139 0.9500 .
C251 C250 1.337(14) .
C251 C252 1.422(14) .
C251 H251 0.9500 .
C250 C249 1.383(15) .
C250 H250 0.9500 .
C204 C205 1.3900 .
C204 C210 1.3900 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 C207 1.3900 .
C206 H206 0.9500 .
C207 C209 1.3900 .
C207 C208 1.535(12) .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 H210 0.9500 .
C180 C179 1.417(14) .
C180 C181 1.444(13) .
C143 H143 0.9500 .
C70 H70 0.9500 .
C244 O34 1.285(19) .
C244 C243 1.523(14) .
C244 In7 2.565(15) 3_445
C55 C54 1.484(14) .
C55 C56 1.551(12) .
C163 C164 1.509(14) .
C15 C14 1.431(13) .
C54 C53 1.440(14) .
C287 C286 1.332(12) .
C287 H287 0.9500 .
C35 C34 1.329(13) .
C35 H35 0.9500 .
C221 C222 1.3900 .
C221 C220 1.3900 .
C221 C224 1.465(13) .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C218 1.3900 .
C223 H223 0.9500 .
C218 C219 1.3900 .
C219 C220 1.3900 .
C219 H219 0.9500 .
C220 H220 0.9500 .
C285 C271 1.392(15) .
C285 C286 1.433(12) .
C42 C48 1.3900 .
C42 C43 1.3900 .
C42 C41 1.546(4) .
C48 C47 1.3900 .
C48 H48 0.9500 .
C47 C45 1.3900 .
C47 H47 0.9500 .
C45 C44 1.3900 .
C45 C46 1.534(12) .
C44 C43 1.3900 .
C44 H44 0.9500 .
C43 H43 0.9500 .
C124 C125 1.315(11) .
C124 H124 0.9500 .
C89 H89 0.9500 .
C80 C85 1.3900 .
C80 C81 1.3900 .
C85 C84 1.3900 .
C85 H85 0.9500 .
C84 C83 1.3900 .
C84 H84 0.9500 .
C83 C82 1.3900 .
C83 C86 1.508(13) .
C82 C81 1.3900 .
C82 H82 0.9500 .
C81 H81 0.9500 .
C266 C252 1.404(14) .
C266 C253 1.512(17) .
C34 H34 0.9500 .
C150 C151 1.3900 .
C150 C155 1.3900 .
C151 C152 1.3900 .
C151 H151 0.9500 .
C152 C153 1.3900 .
C152 H152 0.9500 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C154 H154 0.9500 .
C155 H155 0.9500 .
C270 C271 1.368(15) .
C270 C269 1.415(15) .
C166 C165 1.3900 .
C166 C167 1.3900 .
C166 H166 0.9500 .
C165 C164 1.3900 .
C165 H165 0.9500 .
C164 C176 1.3900 .
C176 C175 1.3900 .
C176 H176 0.9500 .
C175 C167 1.3900 .
C175 H175 0.9500 .
C167 C168 1.479(9) .
C197 H197 0.9500 .
C236 C237 1.3900 .
C236 C248 1.3900 .
C236 C235 1.483(17) .
C237 C238 1.3900 .
C237 H237 0.9500 .
C238 C239 1.3900 .
C238 H238 0.9500 .
C239 C247 1.3900 .
C239 C240 1.477(12) .
C247 C248 1.3900 .
C247 H247 0.9500 .
C248 H248 0.9500 .
C233 C232 1.315(12) .
C233 H233 0.9500 .
O34 In7 2.268(11) 3_445
C249 C235 1.381(15) .
C249 N14 1.405(17) .
C134 C135 1.3900 .
C134 C133 1.3900 .
C134 H134 0.9500 .
C135 C137 1.3900 .
C137 C138 1.3900 .
C137 H137 0.9500 .
C138 C132 1.3900 .
C138 H138 0.9500 .
C132 C133 1.3900 .
C133 H133 0.9500 .
N14 C252 1.380(19) .
C232 H232 0.9500 .
C269 C268 1.305(12) .
C269 H269 0.9500 .
C102 C96 1.3900 .
C102 C101 1.3900 .
C102 H102 0.9500 .
C96 C97 1.3900 .
C97 C98 1.3900 .
C97 H97 0.9500 .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 C101 1.3900 .
C101 H101 0.9500 .
C125 H125 0.9500 .
C181 C182 1.487(14) .
C37 C38 1.534(12) .
C225 C224 1.3900 .
C225 C226 1.3900 .
C225 H225 0.9500 .
C224 C229 1.3900 .
C229 C228 1.3900 .
C229 H229 0.9500 .
C228 C227 1.3900 .
C228 H228 0.9500 .
C227 C226 1.3900 .
C226 H226 0.9500 .
C179 C178 1.366(12) .
C179 H179 0.9500 .
C168 C169 1.3900 .
C168 C174 1.3900 .
C169 C170 1.3900 .
C169 H169 0.9500 .
C170 C171 1.3900 .
C170 H170 0.9500 .
C171 C173 1.3900 .
C171 C172 1.544(13) .
C173 C174 1.3900 .
C173 H173 0.9500 .
C174 H174 0.9500 .
C268 H268 0.9500 .
C271 C272 1.543(14) .
C182 C194 1.3900 .
C182 C183 1.3900 .
C194 C193 1.3900 .
C194 H194 0.9500 .
C193 C185 1.3900 .
C193 H193 0.9500 .
C185 C184 1.3900 .
C184 C183 1.3900 .
C184 H184 0.9500 .
C183 H183 0.9500 .
C178 H178 0.9500 .
C118 O15 1.255(12) .
C118 In3 2.652(14) 4_464
O15 In3 2.313(10) 4_464
O3 C28 1.197(13) .
O3 In1 2.311(8) 2_585
C28 In1 2.675(13) 2_585
C53 H53 0.9500 .
C253 C254 1.3900 .
C253 C265 1.3900 .
C254 C255 1.3900 .
C254 H254 0.9500 .
C255 C256 1.3900 .
C255 H255 0.9500 .
C256 C264 1.3900 .
C256 C257 1.481(12) .
C264 C265 1.3900 .
C264 H264 0.9500 .
C265 H265 0.9500 .
C242 C241 1.3900 .
C242 C243 1.3900 .
C242 H242 0.9500 .
C241 C240 1.3900 .
C241 H241 0.9500 .
C240 C246 1.3900 .
C246 C245 1.3900 .
C246 H246 0.9500 .
C245 C243 1.3900 .
C245 H245 0.9500 .
C172 In5 2.596(13) 2_564
C275 C274 1.3900 .
C275 C283 1.3900 .
C275 C276 1.496(12) .
C274 C273 1.3900 .
C274 H274 0.9500 .
C273 C272 1.3900 .
C273 H273 0.9500 .
C272 C284 1.3900 .
C284 C283 1.3900 .
C284 H284 0.9500 .
C283 H283 0.9500 .
C257 C258 1.3900 .
C257 C263 1.3900 .
C258 C259 1.3900 .
C258 H258 0.9500 .
C259 C260 1.3900 .
C259 H259 0.9500 .
C260 C262 1.3900 .
C260 C261 1.50(2) .
C262 C263 1.3900 .
C262 H262 0.9500 .
C263 H263 0.9500 .
O6 C46 1.229(16) .
O6 In1 2.207(11) 4_475
C208 In5 2.601(12) 3_445
C46 In1 2.600(12) 4_475
O38 C280 1.201(16) .
O38 In7 2.195(14) 2
C280 O37 1.154(16) .
C280 C279 1.447(16) .
O35 C261 1.298(18) .
O35 In7 2.356(13) 4_445
O37 In7 2.293(15) 2
O36 C261 1.307(19) .
O36 In7 2.170(11) 4_445
C38 C39 1.3900 .
C38 C50 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C49 1.3900 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 H50 0.9500 .
C261 In7 2.64(2) 4_445
C278 C279 1.3900 .
C278 C277 1.3900 .
C278 H278 0.9500 .
C279 C281 1.3900 .
C281 C282 1.3900 .
C281 H281 0.9500 .
C282 C276 1.3900 .
C282 H282 0.9500 .
C276 C277 1.3900 .
C277 H277 0.9500 .
C286 H286 0.9500 .
C56 C68 1.3900 .
C56 C57 1.3900 .
C68 C67 1.3900 .
C68 H68 0.9500 .
C67 C59 1.3900 .
C67 H67 0.9500 .
C59 C58 1.3900 .
C58 C57 1.3900 .
C58 H58 0.9500 .
C57 H57 0.9500 .
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 -0.026 0.008 0.002 20599 2392 ' '
