#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200553.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_7200553
loop_
_publ_author_name
'Gao, Qiang'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Huang, You-Gui'
'Yuan, Da-Qiang'
'Wei, Wei'
'Hong, Mao-Chun'
_publ_section_title
;
 Indium(iii)-2,5-pyridine dicarboxylate complexes with mononuclear, 1D
 chain, 2D layer and 3D chiral frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_paper_doi               10.1039/b817972g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C89 H77 In2 N15 O36'
_chemical_formula_sum            'C89 H77 In2 N15 O36'
_chemical_formula_weight         2162.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.459(3)
_cell_angle_beta                 104.030(5)
_cell_angle_gamma                97.84
_cell_formula_units_Z            2
_cell_length_a                   15.790(7)
_cell_length_b                   18.403(8)
_cell_length_c                   18.777(7)
_cell_measurement_reflns_used    6944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0977
_cell_volume                     4687(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37049
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         21070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0929
_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)+(0.1168P)²+4.0686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                12516
_reflns_number_total             21070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817972g.txt
_cod_data_source_block           d:\d\a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.79151(3) 0.53273(3) 0.29557(3) 0.04701(17) Uani 1 1 d . . .
In2 In 0.66856(4) 0.06123(4) 0.26773(3) 0.0723(2) Uani 1 1 d . . .
O1 O 1.0158(6) 0.2096(5) 0.2685(6) 0.119(3) Uani 1 1 d . . .
O2 O 1.1208(5) 0.2477(5) 0.3904(6) 0.121(3) Uani 1 1 d . . .
O3 O 0.6886(4) 0.0547(5) 0.3848(3) 0.097(2) Uani 1 1 d . F .
O4 O 0.7835(5) 0.0740(4) 0.5035(3) 0.094(2) Uani 1 1 d . . .
O5 O 0.7351(4) 0.0364(4) 0.1713(3) 0.0739(15) Uani 1 1 d . F .
O6 O 0.8021(5) -0.0474(4) 0.0961(4) 0.098(2) Uani 1 1 d . F .
O7 O 0.5610(5) -0.3476(4) 0.1598(4) 0.097(2) Uani 1 1 d . . .
O8 O 0.5557(5) -0.2508(4) 0.2751(4) 0.101(2) Uani 1 1 d . . .
O9 O 0.5302(4) 0.0143(5) 0.2603(4) 0.095(2) Uani 1 1 d . F .
O10 O 0.3835(4) -0.0175(4) 0.1946(4) 0.0874(18) Uani 1 1 d . F .
O11 O 0.4976(5) 0.1472(5) -0.0566(4) 0.101(2) Uani 1 1 d . . .
O12 O 0.6347(5) 0.1985(5) 0.0348(4) 0.100(2) Uani 1 1 d . . .
O13 O 0.7753(3) 0.5702(3) 0.1922(3) 0.0555(11) Uani 1 1 d . . .
O14 O 0.7001(4) 0.5419(4) 0.0633(3) 0.0786(16) Uani 1 1 d . . .
O15 O 0.4645(5) 0.2908(4) 0.2063(5) 0.101(2) Uani 1 1 d . . .
O16 O 0.3711(4) 0.2581(4) 0.0844(5) 0.108(2) Uani 1 1 d . . .
O17 O 0.6951(3) 0.5456(3) 0.3703(3) 0.0589(12) Uani 1 1 d . . .
O18 O 0.6341(4) 0.6262(4) 0.4558(3) 0.0818(17) Uani 1 1 d . . .
O19 O 0.8378(6) 0.9329(5) 0.3645(6) 0.133(3) Uani 1 1 d . . .
O20 O 0.9306(5) 0.8565(4) 0.3376(4) 0.096(2) Uani 1 1 d . . .
O21 O 0.9351(3) 0.6084(3) 0.3211(2) 0.0498(10) Uani 1 1 d . . .
O22 O 1.0727(3) 0.6793(3) 0.4099(3) 0.0644(13) Uani 1 1 d . . .
O23 O 0.8156(4) 0.4733(4) 0.5761(3) 0.0749(15) Uani 1 1 d . . .
O24 O 0.9485(4) 0.5378(4) 0.6750(3) 0.0775(16) Uani 1 1 d . . .
O25 O 0.7662(3) 0.4104(3) 0.3017(3) 0.0583(12) Uani 1 1 d . . .
O26 O 0.7790(4) 0.2815(3) 0.2562(3) 0.0737(15) Uani 1 1 d . . .
O27 O 0.9648(4) 0.4854(4) 0.0479(3) 0.0803(16) Uani 1 1 d . . .
O28 O 1.0362(6) 0.3873(5) 0.0373(5) 0.117(3) Uani 1 1 d . . .
O30 O 0.8258(5) 0.6377(4) 0.0342(4) 0.100(2) Uiso 1 1 d . . .
O31B O 0.5463(17) 0.5003(17) 0.4708(16) 0.192(9) Uiso 0.50 1 d P A 2
O31A O 0.5801(16) 0.4407(15) 0.4279(14) 0.173(8) Uiso 0.50 1 d P B 1
O32A O 0.5076(18) 0.3473(18) 0.4893(16) 0.201(10) Uiso 0.50 1 d P C 1
O32B O 0.4805(19) 0.2701(18) 0.4880(16) 0.205(10) Uiso 0.50 1 d P D 2
O33 O 0.3781(6) -0.0510(6) 0.3310(6) 0.140(3) Uiso 1 1 d . . .
O34 O 0.3431(7) 0.0242(6) 0.4736(6) 0.149(3) Uiso 1 1 d . . .
O36 O 0.4861(11) 0.1286(10) 0.6029(9) 0.140(5) Uiso 0.60 1 d P . .
O35A O 1.0872(9) 0.9180(9) -0.1051(8) 0.110(5) Uiso 0.557(15) 1 d P E 1
O29 O 0.6808(8) 0.1964(6) 0.3292(5) 0.196(6) Uani 1 1 d . F 1
N1 N 0.8520(4) 0.4399(3) 0.2060(3) 0.0517(13) Uani 1 1 d . . .
N2 N 0.6505(4) 0.4599(4) 0.1934(3) 0.0545(13) Uani 1 1 d . . .
N3 N 0.8885(3) 0.5615(3) 0.4256(3) 0.0466(12) Uani 1 1 d . . .
N4 N 0.7812(4) 0.6686(4) 0.3538(3) 0.0536(13) Uani 1 1 d . . .
N5 N 0.5702(4) 0.0783(4) 0.1648(3) 0.0590(14) Uani 1 1 d . F .
N6 N 0.6704(4) -0.0732(4) 0.2159(4) 0.0678(17) Uani 1 1 d . F .
N7 N 0.8207(4) 0.1134(4) 0.3432(4) 0.0622(15) Uani 1 1 d . F .
N8 N 0.6643(5) 0.2643(5) 0.9376(5) 0.0783(19) Uani 1 1 d . . .
H8A H 0.6534 0.2454 0.9705 0.094 Uiso 1 1 calc R . .
N9 N 0.7780(5) 0.4107(4) 0.6710(4) 0.0750(18) Uani 1 1 d . . .
H9B H 0.7914 0.4293 0.6386 0.090 Uiso 1 1 calc R . .
N10 N 0.1940(12) 0.3186(9) 0.3111(13) 0.166(8) Uani 1 1 d . . .
H10A H 0.1616 0.2923 0.3284 0.199 Uiso 1 1 calc R . .
N11 N 0.4558(4) 0.5550(4) 0.1870(4) 0.0718(17) Uani 1 1 d . . .
H11B H 0.4883 0.5855 0.1735 0.086 Uiso 1 1 calc R . .
N12 N 1.0885(5) 0.7342(4) 0.3045(4) 0.0704(17) Uani 1 1 d . . .
H12A H 1.0868 0.7164 0.3402 0.084 Uiso 1 1 calc R . .
N13 N 1.0940(7) 0.8845(5) 0.0201(5) 0.102(3) Uani 1 1 d . . .
H13B H 1.0944 0.9035 -0.0149 0.122 Uiso 1 1 calc R . .
N14 N 1.0279(5) 0.9653(4) 0.3140(5) 0.081(2) Uani 1 1 d . . .
H14A H 0.9916 0.9358 0.3256 0.098 Uiso 1 1 calc R . .
N15 N 1.3385(8) 1.1933(5) 0.2219(8) 0.113(3) Uani 1 1 d . . .
H15B H 1.3783 1.2228 0.2135 0.136 Uiso 1 1 calc R . .
C1 C 1.0404(8) 0.2129(6) 0.3352(10) 0.098(4) Uani 1 1 d . . .
C2 C 0.9756(6) 0.1750(5) 0.3693(6) 0.074(2) Uani 1 1 d . F .
C3 C 0.9994(6) 0.1685(5) 0.4402(6) 0.083(2) Uani 1 1 d . . .
H3 H 1.0599 0.1860 0.4727 0.099 Uiso 1 1 calc R . .
C4 C 0.9334(6) 0.1357(5) 0.4651(5) 0.078(2) Uani 1 1 d . F .
H4 H 0.9490 0.1316 0.5141 0.094 Uiso 1 1 calc R . .
C5 C 0.8442(5) 0.1095(4) 0.4145(4) 0.0602(17) Uani 1 1 d . . .
C6 C 0.7679(6) 0.0767(5) 0.4365(4) 0.070(2) Uani 1 1 d . F .
C7 C 0.8856(6) 0.1457(5) 0.3213(5) 0.070(2) Uani 1 1 d . . .
H7 H 0.8691 0.1485 0.2716 0.084 Uiso 1 1 calc R F .
C8 C 0.7552(6) -0.0308(7) 0.1421(5) 0.076(2) Uani 1 1 d . . .
C9 C 0.7178(5) -0.0982(6) 0.1617(5) 0.073(2) Uani 1 1 d . F .
C10 C 0.7272(6) -0.1741(7) 0.1279(5) 0.084(3) Uani 1 1 d . . .
H10 H 0.7625 -0.1872 0.0938 0.101 Uiso 1 1 calc R F .
C11 C 0.6823(6) -0.2344(7) 0.1447(5) 0.085(3) Uani 1 1 d . F .
H11 H 0.6852 -0.2886 0.1203 0.102 Uiso 1 1 calc R . .
C12 C 0.6331(5) -0.2097(6) 0.1995(5) 0.072(2) Uani 1 1 d . . .
C13 C 0.5812(6) -0.2731(7) 0.2155(5) 0.082(3) Uani 1 1 d . F .
C14 C 0.6296(5) -0.1283(6) 0.2340(5) 0.072(2) Uani 1 1 d . F .
H14 H 0.5979 -0.1120 0.2709 0.086 Uiso 1 1 calc R . .
C15 C 0.4630(5) 0.0111(6) 0.2056(5) 0.071(2) Uani 1 1 d . . .
C16 C 0.4825(4) 0.0476(4) 0.1502(4) 0.0547(16) Uani 1 1 d . F .
C17 C 0.4157(5) 0.0492(5) 0.0883(5) 0.070(2) Uani 1 1 d . . .
H17 H 0.3553 0.0258 0.0783 0.084 Uiso 1 1 calc R F .
C18 C 0.4375(5) 0.0845(5) 0.0422(5) 0.068(2) Uani 1 1 d . F .
H18 H 0.3929 0.0856 0.0003 0.082 Uiso 1 1 calc R . .
C19 C 0.5272(5) 0.1187(4) 0.0586(4) 0.0591(17) Uani 1 1 d . . .
C20 C 0.5519(6) 0.1568(5) 0.0057(5) 0.076(2) Uani 1 1 d . F .
C21 C 0.5925(5) 0.1146(5) 0.1208(4) 0.0633(18) Uani 1 1 d . F .
H21 H 0.6532 0.1377 0.1317 0.076 Uiso 1 1 calc R . .
C22 C 0.6826(5) 0.6151(5) 0.4117(4) 0.0578(17) Uani 1 1 d . . .
C23 C 0.7276(4) 0.6853(5) 0.4010(4) 0.0551(16) Uani 1 1 d . . .
C24 C 0.7152(6) 0.7647(5) 0.4372(5) 0.075(2) Uani 1 1 d . . .
H24 H 0.6787 0.7759 0.4702 0.090 Uiso 1 1 calc R . .
C25 C 0.7580(5) 0.8250(5) 0.4229(5) 0.073(2) Uani 1 1 d . . .
H25 H 0.7500 0.8776 0.4455 0.087 Uiso 1 1 calc R . .
C26 C 0.8126(5) 0.8073(4) 0.3752(4) 0.0585(17) Uani 1 1 d . . .
C27 C 0.8621(6) 0.8716(5) 0.3598(5) 0.074(2) Uani 1 1 d . . .
C28 C 0.8222(5) 0.7282(4) 0.3413(4) 0.0549(16) Uani 1 1 d . . .
H28 H 0.8588 0.7164 0.3084 0.066 Uiso 1 1 calc R . .
C29 C 0.7101(5) 0.5327(5) 0.1263(4) 0.0557(16) Uani 1 1 d . . .
C30 C 0.6369(5) 0.4694(5) 0.1249(4) 0.0551(16) Uani 1 1 d . . .
C31 C 0.5601(5) 0.4208(6) 0.0568(5) 0.075(2) Uani 1 1 d . . .
H31 H 0.5519 0.4272 0.0091 0.090 Uiso 1 1 calc R . .
C32 C 0.4972(6) 0.3644(6) 0.0594(5) 0.078(2) Uani 1 1 d . . .
H32 H 0.4461 0.3323 0.0139 0.094 Uiso 1 1 calc R . .
C33 C 0.5109(5) 0.3555(5) 0.1319(5) 0.0664(19) Uani 1 1 d . . .
C34 C 0.4420(6) 0.2959(6) 0.1395(7) 0.083(3) Uani 1 1 d . . .
C35 C 0.5892(5) 0.4046(5) 0.1972(5) 0.0621(18) Uani 1 1 d . . .
H35 H 0.5996 0.3988 0.2454 0.075 Uiso 1 1 calc R . .
C36 C 0.7900(5) 0.3509(5) 0.2578(4) 0.0590(17) Uani 1 1 d . . .
C37 C 0.8773(6) 0.3092(5) 0.1577(5) 0.071(2) Uani 1 1 d . . .
H37 H 0.8680 0.2575 0.1559 0.086 Uiso 1 1 calc R . .
C38 C 0.8428(5) 0.3656(4) 0.2039(4) 0.0542(16) Uani 1 1 d . . .
C39 C 0.9261(6) 0.3273(5) 0.1129(5) 0.079(2) Uani 1 1 d . . .
H39 H 0.9532 0.2893 0.0834 0.095 Uiso 1 1 calc R . .
C40 C 0.9344(5) 0.4030(5) 0.1123(4) 0.0623(18) Uani 1 1 d . . .
C41 C 0.9823(6) 0.4251(5) 0.0608(5) 0.073(2) Uani 1 1 d . . .
C42 C 0.8954(4) 0.4578(4) 0.1612(4) 0.0524(15) Uani 1 1 d . . .
H42 H 0.9004 0.5091 0.1621 0.063 Uiso 1 1 calc R . .
C43 C 0.9956(4) 0.6343(4) 0.3885(4) 0.0472(14) Uani 1 1 d . . .
C44 C 0.9731(4) 0.6085(4) 0.4502(4) 0.0496(14) Uani 1 1 d . . .
C45 C 1.0354(5) 0.6327(4) 0.5272(4) 0.0555(16) Uani 1 1 d . . .
H45 H 1.0931 0.6659 0.5430 0.067 Uiso 1 1 calc R . .
C46 C 1.0086(5) 0.6056(4) 0.5796(4) 0.0558(16) Uani 1 1 d . . .
H46 H 1.0480 0.6217 0.6320 0.067 Uiso 1 1 calc R . .
C47 C 0.9233(5) 0.5548(4) 0.5535(4) 0.0521(15) Uani 1 1 d . . .
C48 C 0.8965(5) 0.5217(4) 0.6077(4) 0.0562(16) Uani 1 1 d . . .
C49 C 0.8644(5) 0.5348(4) 0.4757(4) 0.0520(15) Uani 1 1 d . . .
H49 H 0.8063 0.5016 0.4585 0.062 Uiso 1 1 calc R . .
C50 C 0.4787(6) 0.5654(6) 0.2645(6) 0.081(2) Uani 1 1 d . . .
H50 H 0.5299 0.6067 0.3031 0.098 Uiso 1 1 calc R . .
C51 C 0.4315(6) 0.5194(6) 0.2898(5) 0.083(2) Uani 1 1 d . . .
H51 H 0.4508 0.5277 0.3440 0.100 Uiso 1 1 calc R . .
C52 C 0.3523(6) 0.4586(5) 0.2325(5) 0.070(2) Uani 1 1 d . . .
C53 C 0.3286(5) 0.4481(5) 0.1523(5) 0.072(2) Uani 1 1 d . . .
H53 H 0.2768 0.4084 0.1127 0.086 Uiso 1 1 calc R . .
C54 C 0.3824(5) 0.4969(5) 0.1309(5) 0.070(2) Uani 1 1 d . . .
H54 H 0.3669 0.4889 0.0768 0.084 Uiso 1 1 calc R . .
C55 C 0.2956(7) 0.4068(6) 0.2570(6) 0.079(2) Uani 1 1 d . . .
C56 C 0.3308(9) 0.4021(7) 0.3314(7) 0.106(3) Uani 1 1 d . . .
H56 H 0.3899 0.4297 0.3661 0.128 Uiso 1 1 calc R . .
C57 C 0.2721(17) 0.3540(11) 0.3496(11) 0.177(10) Uani 1 1 d . . .
H57 H 0.2961 0.3485 0.3970 0.212 Uiso 1 1 calc R . .
C58 C 0.1599(9) 0.3219(8) 0.2410(11) 0.130(5) Uani 1 1 d . . .
H58 H 0.1003 0.2926 0.2094 0.156 Uiso 1 1 calc R . .
C59 C 0.2080(7) 0.3665(7) 0.2115(8) 0.105(3) Uani 1 1 d . . .
H59 H 0.1810 0.3684 0.1627 0.126 Uiso 1 1 calc R . .
C60 C 1.0190(6) 0.7036(5) 0.2359(6) 0.078(2) Uani 1 1 d . . .
H60 H 0.9690 0.6642 0.2272 0.094 Uiso 1 1 calc R . .
C61 C 1.0208(6) 0.7304(5) 0.1774(5) 0.076(2) Uani 1 1 d . . .
H61 H 0.9725 0.7081 0.1286 0.091 Uiso 1 1 calc R . .
C62 C 1.0949(5) 0.7908(4) 0.1910(4) 0.0552(16) Uani 1 1 d . . .
C63 C 1.1661(5) 0.8192(5) 0.2631(4) 0.0643(19) Uani 1 1 d . . .
H63 H 1.2179 0.8575 0.2732 0.077 Uiso 1 1 calc R . .
C64 C 1.1607(6) 0.7912(5) 0.3200(5) 0.072(2) Uani 1 1 d . . .
H64 H 1.2077 0.8123 0.3694 0.086 Uiso 1 1 calc R . .
C65 C 1.0951(5) 0.8235(4) 0.1305(4) 0.0613(18) Uani 1 1 d . . .
C66 C 1.0151(6) 0.8216(5) 0.0795(5) 0.074(2) Uani 1 1 d . . .
H66 H 0.9602 0.8000 0.0828 0.088 Uiso 1 1 calc R . .
C67 C 1.0172(7) 0.8517(6) 0.0242(5) 0.085(3) Uani 1 1 d . . .
H67 H 0.9630 0.8490 -0.0113 0.101 Uiso 1 1 calc R . .
C68 C 1.1706(8) 0.8877(7) 0.0703(7) 0.103(3) Uani 1 1 d . . .
H68 H 1.2248 0.9120 0.0679 0.123 Uiso 1 1 calc R . .
C69 C 1.1736(6) 0.8579(6) 0.1238(6) 0.082(2) Uani 1 1 d . . .
H69 H 1.2291 0.8602 0.1572 0.098 Uiso 1 1 calc R . .
C70 C 1.0000(6) 0.9793(5) 0.2499(6) 0.078(2) Uani 1 1 d . . .
H70 H 0.9391 0.9578 0.2182 0.094 Uiso 1 1 calc R . .
C71 C 1.0549(6) 1.0233(5) 0.2273(5) 0.073(2) Uani 1 1 d . . .
H71 H 1.0320 1.0310 0.1810 0.088 Uiso 1 1 calc R . .
C72 C 1.1462(6) 1.0569(5) 0.2749(5) 0.072(2) Uani 1 1 d . . .
C73 C 1.1740(7) 1.0430(6) 0.3415(6) 0.087(3) Uani 1 1 d . . .
H73 H 1.2342 1.0639 0.3749 0.105 Uiso 1 1 calc R . .
C74 C 1.1133(8) 0.9980(6) 0.3596(6) 0.093(3) Uani 1 1 d . . .
H74 H 1.1336 0.9904 0.4064 0.112 Uiso 1 1 calc R . .
C75 C 1.2117(7) 1.1043(5) 0.2524(6) 0.082(2) Uani 1 1 d . . .
C76 C 1.1889(8) 1.1082(7) 0.1804(8) 0.107(3) Uani 1 1 d . . .
H76 H 1.1314 1.0814 0.1422 0.128 Uiso 1 1 calc R . .
C77 C 1.2582(9) 1.1567(7) 0.1636(8) 0.107(3) Uani 1 1 d . . .
H77 H 1.2459 1.1612 0.1147 0.129 Uiso 1 1 calc R . .
C78 C 1.3615(10) 1.1882(9) 0.2907(9) 0.132(5) Uani 1 1 d . . .
H78 H 1.4196 1.2137 0.3282 0.158 Uiso 1 1 calc R . .
C79 C 1.2993(8) 1.1453(7) 0.3057(9) 0.125(4) Uani 1 1 d . . .
H79 H 1.3156 1.1426 0.3555 0.150 Uiso 1 1 calc R . .
C80 C 0.7020(6) 0.3534(6) 0.6458(6) 0.088(3) Uani 1 1 d . . .
H80 H 0.6641 0.3322 0.5918 0.106 Uiso 1 1 calc R . .
C81 C 0.6774(6) 0.3244(6) 0.6966(5) 0.076(2) Uani 1 1 d . . .
H81 H 0.6229 0.2850 0.6770 0.091 Uiso 1 1 calc R . .
C82 C 0.7326(5) 0.3528(4) 0.7764(4) 0.0556(16) Uani 1 1 d . . .
C83 C 0.8136(5) 0.4121(5) 0.8017(5) 0.0641(18) Uani 1 1 d . . .
H83 H 0.8539 0.4332 0.8547 0.077 Uiso 1 1 calc R . .
C84 C 0.8323(5) 0.4384(5) 0.7467(5) 0.0660(19) Uani 1 1 d . . .
H84 H 0.8861 0.4779 0.7640 0.079 Uiso 1 1 calc R . .
C85 C 0.7435(6) 0.3686(5) 0.9172(5) 0.073(2) Uani 1 1 d . . .
H85 H 0.7832 0.4204 0.9406 0.087 Uiso 1 1 calc R . .
C86 C 0.7188(6) 0.3364(6) 0.9663(5) 0.078(2) Uani 1 1 d . . .
H86 H 0.7423 0.3680 1.0230 0.094 Uiso 1 1 calc R . .
C87 C 0.6262(6) 0.2208(6) 0.8582(6) 0.085(3) Uani 1 1 d . . .
H87 H 0.5834 0.1712 0.8378 0.102 Uiso 1 1 calc R . .
C88 C 0.6485(6) 0.2474(6) 0.8032(6) 0.081(2) Uani 1 1 d . . .
H88 H 0.6227 0.2143 0.7470 0.097 Uiso 1 1 calc R . .
C89 C 0.7087(5) 0.3228(4) 0.8323(4) 0.0575(16) Uani 1 1 d . . .
O35B O 1.0714(10) 1.0132(10) -0.0328(9) 0.096(6) Uiso 0.443(15) 1 d P E 2
O37 O 0.8163(13) 0.7500(12) -0.0227(12) 0.114(6) Uiso 0.40 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 In1 O17 123.28(17) . . ?
O13 In1 O25 134.80(17) . . ?
O17 In1 O25 76.60(18) . . ?
O13 In1 O21 75.44(16) . . ?
O17 In1 O21 133.56(16) . . ?
O25 In1 O21 122.71(17) . . ?
O13 In1 N4 75.11(17) . . ?
O17 In1 N4 69.73(18) . . ?
O25 In1 N4 144.79(17) . . ?
O21 In1 N4 76.92(18) . . ?
O13 In1 N2 69.69(18) . . ?
O17 In1 N2 77.54(18) . . ?
O25 In1 N2 77.60(19) . . ?
O21 In1 N2 143.27(16) . . ?
N4 In1 N2 104.2(2) . . ?
O13 In1 N3 143.15(17) . . ?
O17 In1 N3 77.79(17) . . ?
O25 In1 N3 75.63(17) . . ?
O21 In1 N3 69.09(16) . . ?
N4 In1 N3 87.27(18) . . ?
N2 In1 N3 147.00(18) . . ?
O13 In1 N1 77.35(18) . . ?
O17 In1 N1 145.22(19) . . ?
O25 In1 N1 69.97(18) . . ?
O21 In1 N1 75.24(17) . . ?
N4 In1 N1 144.79(18) . . ?
N2 In1 N1 86.09(19) . . ?
N3 In1 N1 102.32(18) . . ?
O9 In2 O3 77.6(2) . . ?
O9 In2 O5 131.4(2) . . ?
O3 In2 O5 138.3(2) . . ?
O9 In2 O29 99.6(4) . . ?
O3 In2 O29 91.4(4) . . ?
O5 In2 O29 108.3(4) . . ?
O9 In2 N6 84.3(3) . . ?
O3 In2 N6 84.8(3) . . ?
O5 In2 N6 71.9(2) . . ?
O29 In2 N6 173.8(3) . . ?
O9 In2 N7 149.1(2) . . ?
O3 In2 N7 71.7(2) . . ?
O5 In2 N7 76.8(2) . . ?
O29 In2 N7 78.2(3) . . ?
N6 In2 N7 96.0(2) . . ?
O9 In2 N5 71.9(2) . . ?
O3 In2 N5 145.4(2) . . ?
O5 In2 N5 75.9(2) . . ?
O29 In2 N5 78.2(3) . . ?
N6 In2 N5 107.6(2) . . ?
N7 In2 N5 135.8(2) . . ?
C6 O3 In2 120.7(5) . . ?
C8 O5 In2 119.4(5) . . ?
C15 O9 In2 121.3(5) . . ?
C29 O13 In1 121.8(4) . . ?
C22 O17 In1 121.7(4) . . ?
C43 O21 In1 121.4(4) . . ?
C36 O25 In1 121.6(4) . . ?
C42 N1 C38 119.3(6) . . ?
C42 N1 In1 124.2(5) . . ?
C38 N1 In1 116.5(4) . . ?
C30 N2 C35 119.8(6) . . ?
C30 N2 In1 116.1(4) . . ?
C35 N2 In1 123.7(5) . . ?
C49 N3 C44 118.8(5) . . ?
C49 N3 In1 123.9(4) . . ?
C44 N3 In1 117.3(4) . . ?
C28 N4 C23 118.8(6) . . ?
C28 N4 In1 124.5(4) . . ?
C23 N4 In1 116.6(5) . . ?
C21 N5 C16 118.6(6) . . ?
C21 N5 In2 126.8(5) . . ?
C16 N5 In2 114.5(4) . . ?
C14 N6 C9 118.3(8) . . ?
C14 N6 In2 125.0(6) . . ?
C9 N6 In2 116.7(6) . . ?
C5 N7 C7 118.6(7) . . ?
C5 N7 In2 115.3(5) . . ?
C7 N7 In2 126.1(5) . . ?
C86 N8 C87 119.4(7) . . ?
C86 N8 H8A 120.3 . . ?
C87 N8 H8A 120.3 . . ?
C84 N9 C80 118.3(7) . . ?
C84 N9 H9B 120.9 . . ?
C80 N9 H9B 120.9 . . ?
C57 N10 C58 117.2(13) . . ?
C57 N10 H10A 121.4 . . ?
C58 N10 H10A 121.4 . . ?
C54 N11 C50 119.4(7) . . ?
C54 N11 H11B 120.3 . . ?
C50 N11 H11B 120.3 . . ?
C60 N12 C64 122.2(7) . . ?
C60 N12 H12A 118.9 . . ?
C64 N12 H12A 118.9 . . ?
C67 N13 C68 119.0(8) . . ?
C67 N13 H13B 120.5 . . ?
C68 N13 H13B 120.5 . . ?
C74 N14 C70 117.5(8) . . ?
C74 N14 H14A 121.2 . . ?
C70 N14 H14A 121.2 . . ?
C78 N15 C77 125.3(11) . . ?
C78 N15 H15B 117.4 . . ?
C77 N15 H15B 117.4 . . ?
O1 C1 O2 127.9(11) . . ?
O1 C1 C2 122.3(11) . . ?
O2 C1 C2 109.8(12) . . ?
C3 C2 C7 118.2(8) . . ?
C3 C2 C1 126.3(10) . . ?
C7 C2 C1 115.6(9) . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N7 C5 C4 121.8(7) . . ?
N7 C5 C6 115.4(7) . . ?
C4 C5 C6 122.7(7) . . ?
O4 C6 O3 123.7(8) . . ?
O4 C6 C5 119.6(7) . . ?
O3 C6 C5 116.7(6) . . ?
N7 C7 C2 123.0(8) . . ?
N7 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
O6 C8 O5 125.1(9) . . ?
O6 C8 C9 116.6(10) . . ?
O5 C8 C9 118.3(8) . . ?
C10 C9 N6 123.8(8) . . ?
C10 C9 C8 123.5(8) . . ?
N6 C9 C8 112.7(9) . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 117.8(9) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C14 C12 C11 119.3(8) . . ?
C14 C12 C13 121.6(8) . . ?
C11 C12 C13 119.0(9) . . ?
O8 C13 O7 125.1(8) . . ?
O8 C13 C12 119.1(10) . . ?
O7 C13 C12 115.5(8) . . ?
N6 C14 C12 121.9(8) . . ?
N6 C14 H14 119.0 . . ?
C12 C14 H14 119.0 . . ?
O10 C15 O9 125.7(8) . . ?
O10 C15 C16 117.4(7) . . ?
O9 C15 C16 116.8(7) . . ?
N5 C16 C17 121.6(6) . . ?
N5 C16 C15 115.2(6) . . ?
C17 C16 C15 123.2(6) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.5(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C21 119.3(7) . . ?
C18 C19 C20 118.5(7) . . ?
C21 C19 C20 122.2(7) . . ?
O11 C20 O12 125.5(8) . . ?
O11 C20 C19 121.7(8) . . ?
O12 C20 C19 112.8(7) . . ?
N5 C21 C19 121.6(7) . . ?
N5 C21 H21 119.2 . . ?
C19 C21 H21 119.2 . . ?
O18 C22 O17 124.5(7) . . ?
O18 C22 C23 119.8(7) . . ?
O17 C22 C23 115.6(6) . . ?
N4 C23 C24 121.1(7) . . ?
N4 C23 C22 116.1(6) . . ?
C24 C23 C22 122.8(6) . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C28 119.0(7) . . ?
C25 C26 C27 121.2(7) . . ?
C28 C26 C27 119.7(7) . . ?
O19 C27 O20 121.4(9) . . ?
O19 C27 C26 123.3(9) . . ?
O20 C27 C26 115.3(7) . . ?
N4 C28 C26 122.7(6) . . ?
N4 C28 H28 118.6 . . ?
C26 C28 H28 118.6 . . ?
O14 C29 O13 127.0(7) . . ?
O14 C29 C30 117.4(6) . . ?
O13 C29 C30 115.5(6) . . ?
N2 C30 C31 120.2(7) . . ?
N2 C30 C29 116.0(6) . . ?
C31 C30 C29 123.8(6) . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 118.8(7) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C35 C33 C32 117.8(7) . . ?
C35 C33 C34 120.9(8) . . ?
C32 C33 C34 121.3(8) . . ?
O16 C34 O15 124.9(9) . . ?
O16 C34 C33 120.2(10) . . ?
O15 C34 C33 115.0(8) . . ?
N2 C35 C33 122.5(7) . . ?
N2 C35 H35 118.8 . . ?
C33 C35 H35 118.8 . . ?
O26 C36 O25 126.6(7) . . ?
O26 C36 C38 116.4(7) . . ?
O25 C36 C38 117.0(6) . . ?
C38 C37 C39 120.5(8) . . ?
C38 C37 H37 119.7 . . ?
C39 C37 H37 119.7 . . ?
C37 C38 N1 121.6(7) . . ?
C37 C38 C36 123.5(7) . . ?
N1 C38 C36 114.9(6) . . ?
C37 C39 C40 118.8(7) . . ?
C37 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C42 117.0(7) . . ?
C39 C40 C41 121.8(7) . . ?
C42 C40 C41 121.2(7) . . ?
O28 C41 O27 125.4(8) . . ?
O28 C41 C40 119.1(8) . . ?
O27 C41 C40 115.5(7) . . ?
N1 C42 C40 122.7(7) . . ?
N1 C42 H42 118.7 . . ?
C40 C42 H42 118.7 . . ?
O22 C43 O21 126.3(6) . . ?
O22 C43 C44 117.0(6) . . ?
O21 C43 C44 116.7(5) . . ?
N3 C44 C45 122.7(6) . . ?
N3 C44 C43 115.3(5) . . ?
C45 C44 C43 122.0(6) . . ?
C46 C45 C44 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C49 118.6(6) . . ?
C46 C47 C48 119.7(6) . . ?
C49 C47 C48 121.7(6) . . ?
O24 C48 O23 124.0(6) . . ?
O24 C48 C47 121.7(7) . . ?
O23 C48 C47 114.2(6) . . ?
N3 C49 C47 122.3(6) . . ?
N3 C49 H49 118.8 . . ?
C47 C49 H49 118.8 . . ?
N11 C50 C51 123.5(8) . . ?
N11 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C50 C51 C52 118.6(8) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 117.7(7) . . ?
C53 C52 C55 121.0(8) . . ?
C51 C52 C55 121.3(8) . . ?
C52 C53 C54 119.9(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N11 C54 C53 120.8(7) . . ?
N11 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C59 C55 C56 117.7(9) . . ?
C59 C55 C52 121.6(9) . . ?
C56 C55 C52 120.6(10) . . ?
C57 C56 C55 116.1(14) . . ?
C57 C56 H56 121.9 . . ?
C55 C56 H56 121.9 . . ?
N10 C57 C56 127.5(19) . . ?
N10 C57 H57 116.3 . . ?
C56 C57 H57 116.3 . . ?
N10 C58 C59 124.0(14) . . ?
N10 C58 H58 118.0 . . ?
C59 C58 H58 118.0 . . ?
C55 C59 C58 117.3(12) . . ?
C55 C59 H59 121.4 . . ?
C58 C59 H59 121.4 . . ?
N12 C60 C61 119.9(8) . . ?
N12 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.1(8) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 117.3(7) . . ?
C63 C62 C65 122.2(6) . . ?
C61 C62 C65 120.5(7) . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N12 C64 C63 120.1(7) . . ?
N12 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C69 C65 C66 117.3(8) . . ?
C69 C65 C62 122.2(7) . . ?
C66 C65 C62 120.4(7) . . ?
C67 C66 C65 119.3(8) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
N13 C67 C66 121.4(9) . . ?
N13 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C69 C68 N13 122.7(10) . . ?
C69 C68 H68 118.6 . . ?
N13 C68 H68 118.6 . . ?
C68 C69 C65 120.2(10) . . ?
C68 C69 H69 119.9 . . ?
C65 C69 H69 119.9 . . ?
N14 C70 C71 123.8(9) . . ?
N14 C70 H70 118.1 . . ?
C71 C70 H70 118.1 . . ?
C70 C71 C72 118.8(8) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C73 C72 C71 116.9(8) . . ?
C73 C72 C75 121.3(9) . . ?
C71 C72 C75 121.8(8) . . ?
C72 C73 C74 120.1(9) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N14 C74 C73 122.9(9) . . ?
N14 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C76 C75 C79 117.2(10) . . ?
C76 C75 C72 122.2(10) . . ?
C79 C75 C72 120.6(10) . . ?
C75 C76 C77 118.3(12) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
N15 C77 C76 116.7(11) . . ?
N15 C77 H77 121.7 . . ?
C76 C77 H77 121.7 . . ?
N15 C78 C79 117.8(14) . . ?
N15 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C78 C79 C75 124.6(14) . . ?
C78 C79 H79 117.7 . . ?
C75 C79 H79 117.7 . . ?
N9 C80 C81 122.2(8) . . ?
N9 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C80 C81 C82 120.7(7) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 116.6(6) . . ?
C81 C82 C89 122.1(6) . . ?
C83 C82 C89 121.3(6) . . ?
C84 C83 C82 118.8(7) . . ?
C84 C83 H83 120.6 . . ?
C82 C83 H83 120.6 . . ?
N9 C84 C83 123.4(7) . . ?
N9 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C86 C85 C89 119.4(8) . . ?
C86 C85 H85 120.3 . . ?
C89 C85 H85 120.3 . . ?
N8 C86 C85 123.4(8) . . ?
N8 C86 H86 118.3 . . ?
C85 C86 H86 118.3 . . ?
N8 C87 C88 121.3(8) . . ?
N8 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C89 C88 C87 120.2(8) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C85 116.1(7) . . ?
C88 C89 C82 121.5(7) . . ?
C85 C89 C82 122.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O13 2.276(4) . ?
In1 O17 2.283(4) . ?
In1 O25 2.286(5) . ?
In1 O21 2.322(4) . ?
In1 N4 2.343(6) . ?
In1 N2 2.346(5) . ?
In1 N3 2.351(5) . ?
In1 N1 2.366(5) . ?
In2 O9 2.186(5) . ?
In2 O3 2.197(5) . ?
In2 O5 2.232(5) . ?
In2 O29 2.243(9) . ?
In2 N6 2.277(8) . ?
In2 N7 2.311(6) . ?
In2 N5 2.325(6) . ?
O1 C1 1.193(14) . ?
O2 C1 1.307(14) . ?
O3 C6 1.278(9) . ?
O4 C6 1.245(9) . ?
O5 C8 1.257(11) . ?
O6 C8 1.244(10) . ?
O7 C13 1.285(11) . ?
O8 C13 1.215(10) . ?
O9 C15 1.262(9) . ?
O10 C15 1.227(9) . ?
O11 C20 1.201(10) . ?
O12 C20 1.282(10) . ?
O13 C29 1.256(8) . ?
O14 C29 1.235(8) . ?
O15 C34 1.263(12) . ?
O16 C34 1.208(11) . ?
O17 C22 1.278(9) . ?
O18 C22 1.236(8) . ?
O19 C27 1.217(10) . ?
O20 C27 1.278(10) . ?
O21 C43 1.246(7) . ?
O22 C43 1.246(7) . ?
O23 C48 1.296(9) . ?
O24 C48 1.222(8) . ?
O25 C36 1.250(9) . ?
O26 C36 1.252(8) . ?
O27 C41 1.278(10) . ?
O28 C41 1.226(10) . ?
N1 C42 1.313(8) . ?
N1 C38 1.339(8) . ?
N2 C30 1.337(8) . ?
N2 C35 1.342(8) . ?
N3 C49 1.327(7) . ?
N3 C44 1.347(8) . ?
N4 C28 1.327(8) . ?
N4 C23 1.347(8) . ?
N5 C21 1.331(8) . ?
N5 C16 1.337(8) . ?
N6 C14 1.328(10) . ?
N6 C9 1.377(10) . ?
N7 C5 1.335(9) . ?
N7 C7 1.343(9) . ?
N8 C86 1.298(11) . ?
N8 C87 1.307(11) . ?
N8 H8A 0.8600 . ?
N9 C84 1.315(10) . ?
N9 C80 1.327(11) . ?
N9 H9B 0.8600 . ?
N10 C57 1.20(3) . ?
N10 C58 1.32(2) . ?
N10 H10A 0.8600 . ?
N11 C54 1.330(10) . ?
N11 C50 1.338(10) . ?
N11 H11B 0.8600 . ?
N12 C60 1.323(10) . ?
N12 C64 1.325(10) . ?
N12 H12A 0.8600 . ?
N13 C67 1.314(12) . ?
N13 C68 1.319(13) . ?
N13 H13B 0.8600 . ?
N14 C74 1.312(12) . ?
N14 C70 1.315(11) . ?
N14 H14A 0.8600 . ?
N15 C78 1.299(15) . ?
N15 C77 1.329(15) . ?
N15 H15B 0.8600 . ?
C1 C2 1.555(13) . ?
C2 C3 1.351(12) . ?
C2 C7 1.381(11) . ?
C3 C4 1.399(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.515(12) . ?
C9 C10 1.331(13) . ?
C10 C11 1.418(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(12) . ?
C11 H11 0.9300 . ?
C12 C14 1.390(13) . ?
C12 C13 1.505(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.511(10) . ?
C16 C17 1.382(10) . ?
C17 C18 1.350(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(10) . ?
C18 H18 0.9300 . ?
C19 C21 1.394(10) . ?
C19 C20 1.516(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.498(10) . ?
C23 C24 1.408(11) . ?
C24 C25 1.373(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(10) . ?
C25 H25 0.9300 . ?
C26 C28 1.384(10) . ?
C26 C27 1.492(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.514(10) . ?
C30 C31 1.395(10) . ?
C31 C32 1.360(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(11) . ?
C32 H32 0.9300 . ?
C33 C35 1.389(10) . ?
C33 C34 1.511(11) . ?
C35 H35 0.9300 . ?
C36 C38 1.534(10) . ?
C37 C38 1.339(10) . ?
C37 C39 1.370(11) . ?
C37 H37 0.9300 . ?
C39 C40 1.387(11) . ?
C39 H39 0.9300 . ?
C40 C42 1.394(9) . ?
C40 C41 1.503(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.512(8) . ?
C44 C45 1.390(9) . ?
C45 C46 1.390(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(9) . ?
C46 H46 0.9300 . ?
C47 C49 1.398(9) . ?
C47 C48 1.489(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.349(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.407(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(11) . ?
C52 C55 1.497(11) . ?
C53 C54 1.391(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C59 1.356(14) . ?
C55 C56 1.413(13) . ?
C56 C57 1.391(18) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.397(15) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.375(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(10) . ?
C62 C65 1.483(10) . ?
C63 C64 1.372(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C69 1.370(11) . ?
C65 C66 1.373(11) . ?
C66 C67 1.362(12) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.317(12) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.360(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.398(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.356(12) . ?
C72 C75 1.506(11) . ?
C73 C74 1.374(13) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.346(14) . ?
C75 C79 1.388(15) . ?
C76 C77 1.490(14) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79 1.329(15) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.369(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.377(10) . ?
C81 H81 0.9300 . ?
C82 C83 1.401(10) . ?
C82 C89 1.466(9) . ?
C83 C84 1.378(10) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.378(10) . ?
C85 C89 1.389(10) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.400(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.383(11) . ?
C88 H88 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8A O12 0.86 1.80 2.653(9) 174.9 1_556
N10 H10A O2 0.86 1.85 2.688(14) 164.0 1_455
N11 H11B O7 0.86 1.71 2.562(9) 172.7 1_565
N15 H15B O15 0.86 1.79 2.645(11) 174.4 1_665
N9 H9B O23 0.86 1.75 2.610(8) 175.7 .
N12 H12A O22 0.86 1.74 2.601(7) 174.8 .
N14 H14A O20 0.86 1.76 2.601(9) 165.5 .
