#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316646.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_4316646
loop_
_publ_author_name
'Pierre Thuéry'
_publ_section_title
;
 Second-Sphere Tethering of Rare-Earth Ions to Cucurbit[6]uril by
 Iminodiacetic Acid Involving Carboxylic Group Encapsulation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9078
_journal_page_last               9085
_journal_paper_doi               10.1021/ic101396a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H83 N28 O45 Y'
_chemical_formula_weight         1765.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0605(4)
_cell_length_b                   19.7505(6)
_cell_length_c                   27.2866(9)
_cell_measurement_reflns_used    210125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     7025.6(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (486 frames)'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            210125
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         13272
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0527
_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)+(0.0941P)²+3.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                9705
_reflns_number_total             13272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101396a_si_001_01.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.02241(2) 0.744821(16) 0.137284(12) 0.02245(11) Uani 1 1 d . . .
O1 O -0.08828(18) 0.70405(12) 0.19895(8) 0.0268(5) Uani 1 1 d . . .
O2 O -0.1296(2) 0.59769(13) 0.17737(10) 0.0476(8) Uani 1 1 d . . .
O3 O -0.2564(3) 0.79373(17) 0.35039(13) 0.0659(10) Uani 1 1 d . . .
O4 O -0.3919(3) 0.73557(17) 0.37143(13) 0.0615(10) Uani 1 1 d . . .
H4 H -0.3965 0.7692 0.3959 0.074 Uiso 1 1 d R . .
O5 O 0.09753(17) 0.85965(12) 0.11859(9) 0.0286(5) Uani 1 1 d . . .
O6 O 0.20629(18) 0.78462(12) 0.14482(9) 0.0288(5) Uani 1 1 d . . .
O7 O 0.26095(19) 0.88385(14) 0.12303(9) 0.0350(6) Uani 1 1 d . . .
O8 O 0.1313(2) 0.68628(13) 0.08167(9) 0.0370(6) Uani 1 1 d . . .
H8A H 0.1670 0.7153 0.0609 0.044 Uiso 1 1 d R . .
H8B H 0.1153 0.6420 0.0704 0.044 Uiso 1 1 d R . .
O9 O -0.03042(19) 0.78315(13) 0.05677(9) 0.0332(6) Uani 1 1 d . . .
H9A H -0.0150 0.8158 0.0467 0.040 Uiso 1 1 d R . .
H9B H -0.0701 0.7567 0.0322 0.040 Uiso 1 1 d R . .
O10 O 0.05508(18) 0.79748(12) 0.21489(8) 0.0300(6) Uani 1 1 d . . .
H10A H 0.0186 0.7907 0.2385 0.036 Uiso 1 1 d R . .
H10B H 0.0988 0.8304 0.2224 0.036 Uiso 1 1 d R . .
O11 O 0.11229(19) 0.65759(13) 0.18044(9) 0.0348(6) Uani 1 1 d . . .
H11A H 0.0872 0.6407 0.2062 0.042 Uiso 1 1 d R . .
H11B H 0.1565 0.6355 0.1709 0.042 Uiso 1 1 d R . .
O12 O -0.0782(2) 0.65915(13) 0.09958(9) 0.0359(6) Uani 1 1 d . . .
H12A H -0.0970 0.6284 0.1261 0.043 Uiso 1 1 d R . .
H12B H -0.0737 0.6389 0.0738 0.043 Uiso 1 1 d R . .
O13 O -0.11748(18) 0.82095(12) 0.14167(9) 0.0299(6) Uani 1 1 d . . .
H13A H -0.1407 0.8279 0.1723 0.036 Uiso 1 1 d R . .
H13B H -0.1704 0.8208 0.1196 0.036 Uiso 1 1 d R . .
O14 O -0.40159(19) 0.73607(13) 0.20154(9) 0.0319(6) Uani 1 1 d . . .
O15 O -0.62056(19) 0.84966(13) 0.36606(9) 0.0324(6) Uani 1 1 d . . .
O16 O -0.19696(18) 0.83229(12) 0.23242(9) 0.0275(5) Uani 1 1 d . . .
O17 O -0.4218(2) 0.95898(14) 0.39797(9) 0.0387(6) Uani 1 1 d . . .
O18 O -0.01957(18) 0.77184(12) 0.30925(9) 0.0276(5) Uani 1 1 d . . .
O19 O -0.2470(2) 0.88723(14) 0.47387(9) 0.0401(7) Uani 1 1 d . . .
O20 O -0.06959(18) 0.62231(13) 0.35072(8) 0.0286(5) Uani 1 1 d . . .
O21 O -0.28031(19) 0.72041(13) 0.52335(9) 0.0341(6) Uani 1 1 d . . .
O22 O -0.26215(18) 0.51009(12) 0.31742(8) 0.0284(5) Uani 1 1 d . . .
O23 O -0.49201(18) 0.61105(13) 0.49352(8) 0.0293(6) Uani 1 1 d . . .
O24 O -0.44293(18) 0.56876(12) 0.23742(9) 0.0284(5) Uani 1 1 d . . .
O25 O -0.66489(18) 0.68184(12) 0.41198(9) 0.0295(6) Uani 1 1 d . . .
O26 O 0.1872(2) 0.90339(13) 0.22812(10) 0.0379(6) Uani 1 1 d . . .
O27 O 0.1562(2) 0.90840(18) 0.30440(11) 0.0550(8) Uani 1 1 d . . .
O28 O 0.2399(2) 0.98965(14) 0.27100(11) 0.0460(7) Uani 1 1 d . . .
O29 O 0.0942(2) 0.51322(19) 0.42811(13) 0.0634(10) Uani 1 1 d . . .
O30 O 0.1601(2) 0.56789(15) 0.37102(12) 0.0494(8) Uani 1 1 d . . .
O31 O 0.0659(2) 0.48056(18) 0.35259(15) 0.0718(11) Uani 1 1 d . . .
O32 O -0.4272(3) 0.82796(17) 0.43657(12) 0.0566(8) Uani 1 1 d . . .
H32A H -0.4336 0.8630 0.4202 0.068 Uiso 1 1 d R . .
H32B H -0.3720 0.8361 0.4596 0.068 Uiso 1 1 d R . .
O33 O -0.1105(3) 0.71327(17) -0.02207(11) 0.0618(9) Uani 1 1 d . . .
H33A H -0.1284 0.7447 -0.0481 0.074 Uiso 1 1 d R . .
H33B H -0.0456 0.7005 -0.0318 0.074 Uiso 1 1 d R . .
O34 O 0.0682(2) 0.6136(2) 0.27317(11) 0.0781(13) Uani 1 1 d . . .
H34A H 0.0377 0.6485 0.2914 0.094 Uiso 1 1 d R . .
H34B H 0.0990 0.6016 0.2950 0.094 Uiso 1 1 d R . .
O35 O 0.2401(2) 0.56113(15) 0.14360(11) 0.0493(8) Uani 1 1 d . . .
H35A H 0.2989 0.5694 0.1314 0.059 Uiso 1 1 d R . .
H35B H 0.2591 0.5323 0.1673 0.059 Uiso 1 1 d R . .
O36 O -0.2891(2) 0.83264(15) 0.07527(10) 0.0440(7) Uani 1 1 d . . .
H36A H -0.2811 0.8566 0.0482 0.053 Uiso 1 1 d R . .
H36B H -0.3576 0.8438 0.0825 0.053 Uiso 1 1 d R . .
O37 O 0.4025(2) 0.74615(14) 0.11359(10) 0.0399(7) Uani 1 1 d . . .
H37A H 0.3309 0.7549 0.1220 0.048 Uiso 1 1 d R . .
H37B H 0.4084 0.7018 0.1117 0.048 Uiso 1 1 d R . .
O38 O -0.2957(2) 0.87739(15) -0.02073(9) 0.0412(7) Uani 1 1 d . . .
H38A H -0.2550 0.8525 -0.0443 0.049 Uiso 1 1 d R . .
H38B H -0.3349 0.9035 -0.0390 0.049 Uiso 1 1 d R . .
O39 O -0.4899(2) 0.86038(15) 0.08911(10) 0.0413(7) Uani 1 1 d . . .
H39A H -0.5188 0.8955 0.1034 0.050 Uiso 1 1 d R . .
H39B H -0.5175 0.8222 0.1018 0.050 Uiso 1 1 d R . .
O40 O -0.3871(3) 0.6327(2) 0.13036(14) 0.0798(12) Uani 1 1 d . . .
H40A H -0.3915 0.6677 0.1539 0.096 Uiso 1 1 d R . .
H40B H -0.3508 0.6575 0.1099 0.096 Uiso 1 1 d R . .
O41 O 0.4177(3) 0.60037(17) 0.09815(12) 0.0592(9) Uani 1 1 d . . .
O42 O -0.7930(5) 0.8971(4) 0.4076(3) 0.087(3) Uani 0.50 1 d P . .
O43 O -0.3036(7) 0.6935(3) 0.0519(4) 0.105(3) Uani 0.50 1 d PU . .
O44 O 0.3567(6) 0.4990(3) 0.0299(2) 0.0598(17) Uani 0.50 1 d P . .
O45 O 0.1210(8) 0.5522(4) 0.0523(4) 0.110(3) Uani 0.50 1 d PU . .
O46 O -0.0790(8) 0.5487(6) 0.0241(3) 0.114(3) Uani 0.50 1 d PU . .
O47 O 0.4638(6) 0.5231(4) 0.0177(3) 0.075(2) Uani 0.50 1 d P . .
O48 O 0.3193(7) 0.4189(6) 0.0026(3) 0.116(4) Uani 0.50 1 d P . .
O49 O -0.6786(13) 0.9505(8) 0.4302(6) 0.182(6) Uani 0.50 1 d PU . .
N1 N -0.2151(2) 0.70181(14) 0.27696(10) 0.0266(6) Uani 1 1 d . . .
H1A H -0.2227 0.7416 0.2578 0.032 Uiso 1 1 d R . .
H1B H -0.1561 0.7137 0.2920 0.032 Uiso 1 1 d R . .
N2 N 0.1904(2) 0.84422(15) 0.12890(10) 0.0253(6) Uani 1 1 d . . .
N3 N -0.5658(2) 0.73956(14) 0.22864(11) 0.0269(7) Uani 1 1 d . . .
N4 N -0.4819(2) 0.83553(15) 0.22102(11) 0.0264(6) Uani 1 1 d . . .
N5 N -0.5700(2) 0.88233(15) 0.29014(11) 0.0294(7) Uani 1 1 d . . .
N6 N -0.6551(2) 0.78582(15) 0.29635(10) 0.0261(6) Uani 1 1 d . . .
N7 N -0.3330(2) 0.90204(14) 0.24786(10) 0.0249(6) Uani 1 1 d . . .
N8 N -0.1837(2) 0.92063(14) 0.28760(10) 0.0252(6) Uani 1 1 d . . .
N9 N -0.2746(2) 0.96700(15) 0.35601(10) 0.0272(7) Uani 1 1 d . . .
N10 N -0.4230(2) 0.95234(15) 0.31397(11) 0.0293(7) Uani 1 1 d . . .
N11 N -0.0537(2) 0.87437(14) 0.34564(10) 0.0254(6) Uani 1 1 d . . .
N12 N 0.0053(2) 0.79008(14) 0.39248(10) 0.0268(6) Uani 1 1 d . . .
N13 N -0.0963(2) 0.83274(15) 0.45814(10) 0.0289(7) Uani 1 1 d . . .
N14 N -0.1424(2) 0.92340(15) 0.41372(11) 0.0304(7) Uani 1 1 d . . .
N15 N -0.0253(2) 0.67703(14) 0.42381(10) 0.0238(6) Uani 1 1 d . . .
N16 N -0.1206(2) 0.58436(14) 0.42572(10) 0.0243(6) Uani 1 1 d . . .
N17 N -0.2020(2) 0.62337(14) 0.49796(10) 0.0250(6) Uani 1 1 d . . .
N18 N -0.1201(2) 0.72053(15) 0.49105(10) 0.0262(6) Uani 1 1 d . . .
N19 N -0.2577(2) 0.50622(15) 0.40239(10) 0.0254(6) Uani 1 1 d . . .
N20 N -0.4081(2) 0.49675(14) 0.36086(10) 0.0223(6) Uani 1 1 d . . .
N21 N -0.4993(2) 0.53013(14) 0.43272(10) 0.0228(6) Uani 1 1 d . . .
N22 N -0.3475(2) 0.55326(14) 0.47061(10) 0.0248(6) Uani 1 1 d . . .
N23 N -0.5407(2) 0.53478(14) 0.30093(10) 0.0229(6) Uani 1 1 d . . .
N24 N -0.5886(2) 0.62562(14) 0.25830(10) 0.0250(6) Uani 1 1 d . . .
N25 N -0.6760(2) 0.67143(14) 0.32764(10) 0.0253(6) Uani 1 1 d . . .
N26 N -0.6160(2) 0.58459(14) 0.37233(10) 0.0226(6) Uani 1 1 d . . .
N27 N 0.1934(2) 0.93363(16) 0.26828(12) 0.0313(7) Uani 1 1 d . . .
N28 N 0.1066(2) 0.51970(17) 0.38254(13) 0.0375(8) Uani 1 1 d . . .
C1 C -0.2047(3) 0.64090(18) 0.24584(13) 0.0279(8) Uani 1 1 d . . .
H1C H -0.2724 0.6280 0.2324 0.033 Uiso 1 1 calc R . .
H1D H -0.1787 0.6040 0.2665 0.033 Uiso 1 1 calc R . .
C2 C -0.1352(3) 0.64911(17) 0.20381(13) 0.0289(8) Uani 1 1 d . . .
C3 C -0.2976(3) 0.68990(19) 0.31083(14) 0.0314(8) Uani 1 1 d . . .
H3A H -0.2822 0.6487 0.3292 0.038 Uiso 1 1 calc R . .
H3B H -0.3615 0.6828 0.2916 0.038 Uiso 1 1 calc R . .
C4 C -0.3120(3) 0.74618(18) 0.34632(14) 0.0304(8) Uani 1 1 d . . .
C5 C -0.4754(3) 0.76697(18) 0.21564(12) 0.0249(8) Uani 1 1 d . . .
C6 C -0.6375(3) 0.78971(17) 0.24432(12) 0.0241(7) Uani 1 1 d . . .
H6 H -0.7018 0.7895 0.2238 0.029 Uiso 1 1 calc R . .
C7 C -0.5776(3) 0.85768(17) 0.23994(12) 0.0249(7) Uani 1 1 d . . .
H7 H -0.6142 0.8896 0.2177 0.030 Uiso 1 1 calc R . .
C8 C -0.6152(3) 0.84025(18) 0.32212(13) 0.0263(8) Uani 1 1 d . . .
C9 C -0.4013(3) 0.88051(18) 0.20676(12) 0.0252(7) Uani 1 1 d . . .
H9C H -0.4323 0.9202 0.1910 0.030 Uiso 1 1 calc R . .
H9D H -0.3614 0.8577 0.1829 0.030 Uiso 1 1 calc R . .
C10 C -0.5332(3) 0.94904(18) 0.30410(14) 0.0302(8) Uani 1 1 d . . .
H10C H -0.5664 0.9633 0.3332 0.036 Uiso 1 1 calc R . .
H10D H -0.5528 0.9806 0.2780 0.036 Uiso 1 1 calc R . .
C11 C -0.2342(3) 0.88022(17) 0.25392(12) 0.0238(7) Uani 1 1 d . . .
C12 C -0.3515(3) 0.96245(17) 0.27611(12) 0.0250(7) Uani 1 1 d . . .
H12 H -0.3710 1.0010 0.2549 0.030 Uiso 1 1 calc R . .
C13 C -0.2475(3) 0.97450(17) 0.30528(12) 0.0246(7) Uani 1 1 d . . .
H13 H -0.2193 1.0194 0.2989 0.030 Uiso 1 1 calc R . .
C14 C -0.3764(3) 0.95930(18) 0.35965(13) 0.0293(8) Uani 1 1 d . . .
C15 C -0.0747(3) 0.91278(18) 0.30117(13) 0.0266(8) Uani 1 1 d . . .
H15A H -0.0422 0.8905 0.2745 0.032 Uiso 1 1 calc R . .
H15B H -0.0441 0.9573 0.3053 0.032 Uiso 1 1 calc R . .
C16 C -0.2034(3) 0.98129(19) 0.39738(14) 0.0321(8) Uani 1 1 d . . .
H16A H -0.2416 0.9974 0.4245 0.038 Uiso 1 1 calc R . .
H16B H -0.1578 1.0174 0.3884 0.038 Uiso 1 1 calc R . .
C17 C -0.0233(2) 0.80858(17) 0.34524(12) 0.0235(7) Uani 1 1 d . . .
C18 C -0.0462(3) 0.90434(18) 0.39449(13) 0.0293(8) Uani 1 1 d . . .
H18 H 0.0033 0.9417 0.3966 0.035 Uiso 1 1 calc R . .
C19 C -0.0101(3) 0.84383(18) 0.42752(13) 0.0282(8) Uani 1 1 d . . .
H19 H 0.0531 0.8544 0.4472 0.034 Uiso 1 1 calc R . .
C20 C -0.1697(3) 0.88182(19) 0.45049(13) 0.0311(8) Uani 1 1 d . . .
C21 C 0.0475(3) 0.72481(18) 0.40538(13) 0.0262(8) Uani 1 1 d . . .
H21A H 0.1031 0.7309 0.4302 0.031 Uiso 1 1 calc R . .
H21B H 0.0763 0.7054 0.3766 0.031 Uiso 1 1 calc R . .
C22 C -0.0932(3) 0.79074(17) 0.50099(12) 0.0285(8) Uani 1 1 d . . .
H22A H -0.1401 0.8090 0.5239 0.034 Uiso 1 1 calc R . .
H22B H -0.0247 0.7924 0.5168 0.034 Uiso 1 1 calc R . .
C23 C -0.0718(2) 0.62736(17) 0.39538(12) 0.0233(7) Uani 1 1 d . . .
C24 C -0.0470(3) 0.67117(17) 0.47500(12) 0.0241(7) Uani 1 1 d . . .
H24 H 0.0158 0.6702 0.4965 0.029 Uiso 1 1 calc R . .
C25 C -0.1074(2) 0.60391(17) 0.47688(12) 0.0229(7) Uani 1 1 d . . .
H25 H -0.0700 0.5696 0.4967 0.028 Uiso 1 1 calc R . .
C26 C -0.2085(3) 0.69128(18) 0.50575(12) 0.0258(8) Uani 1 1 d . . .
C27 C -0.1486(2) 0.51613(17) 0.41039(13) 0.0248(7) Uani 1 1 d . . .
H27A H -0.1160 0.5058 0.3803 0.030 Uiso 1 1 calc R . .
H27B H -0.1223 0.4845 0.4353 0.030 Uiso 1 1 calc R . .
C28 C -0.2795(3) 0.57576(18) 0.51140(12) 0.0246(7) Uani 1 1 d . . .
H28A H -0.3203 0.5966 0.5358 0.030 Uiso 1 1 calc R . .
H28B H -0.2458 0.5365 0.5264 0.030 Uiso 1 1 calc R . .
C29 C -0.3051(3) 0.50517(16) 0.35600(12) 0.0232(7) Uani 1 1 d . . .
C30 C -0.3272(2) 0.49464(17) 0.44050(12) 0.0221(7) Uani 1 1 d . . .
H30 H -0.3065 0.4553 0.4607 0.027 Uiso 1 1 calc R . .
C31 C -0.4317(2) 0.48213(17) 0.41096(11) 0.0213(7) Uani 1 1 d . . .
H31 H -0.4556 0.4355 0.4146 0.026 Uiso 1 1 calc R . .
C32 C -0.4507(3) 0.57018(17) 0.46794(12) 0.0234(7) Uani 1 1 d . . .
C33 C -0.4761(2) 0.47943(17) 0.31847(12) 0.0223(7) Uani 1 1 d . . .
H33C H -0.4350 0.4645 0.2921 0.027 Uiso 1 1 calc R . .
H33D H -0.5194 0.4419 0.3271 0.027 Uiso 1 1 calc R . .
C34 C -0.6046(2) 0.54163(18) 0.41570(12) 0.0229(7) Uani 1 1 d . . .
H34C H -0.6405 0.5624 0.4419 0.028 Uiso 1 1 calc R . .
H34D H -0.6370 0.4983 0.4083 0.028 Uiso 1 1 calc R . .
C35 C -0.5160(2) 0.57601(17) 0.26317(12) 0.0225(7) Uani 1 1 d . . .
C36 C -0.6326(2) 0.55582(17) 0.32318(12) 0.0224(7) Uani 1 1 d . . .
H36 H -0.6842 0.5198 0.3222 0.027 Uiso 1 1 calc R . .
C37 C -0.6689(3) 0.61759(17) 0.29181(12) 0.0248(7) Uani 1 1 d . . .
H37 H -0.7354 0.6090 0.2743 0.030 Uiso 1 1 calc R . .
C38 C -0.6523(2) 0.64959(17) 0.37421(13) 0.0242(7) Uani 1 1 d . . .
C39 C -0.5958(3) 0.67047(18) 0.21661(12) 0.0281(8) Uani 1 1 d . . .
H39C H -0.6659 0.6704 0.2027 0.034 Uiso 1 1 calc R . .
H39D H -0.5524 0.6534 0.1918 0.034 Uiso 1 1 calc R . .
C40 C -0.7230(3) 0.73691(17) 0.31713(13) 0.0270(8) Uani 1 1 d . . .
H40C H -0.7823 0.7305 0.2944 0.032 Uiso 1 1 calc R . .
H40D H -0.7471 0.7553 0.3473 0.032 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O12 Y O11 86.58(9) . . ?
O12 Y O13 93.84(9) . . ?
O11 Y O13 142.96(8) . . ?
O12 Y O10 140.71(8) . . ?
O11 Y O10 79.50(9) . . ?
O13 Y O10 76.98(8) . . ?
O12 Y O9 72.63(9) . . ?
O11 Y O9 143.01(9) . . ?
O13 Y O9 70.44(9) . . ?
O10 Y O9 135.11(9) . . ?
O12 Y O1 73.89(8) . . ?
O11 Y O1 73.16(8) . . ?
O13 Y O1 71.45(8) . . ?
O10 Y O1 66.95(8) . . ?
O9 Y O1 126.43(8) . . ?
O12 Y O8 73.52(9) . . ?
O11 Y O8 70.88(9) . . ?
O13 Y O8 144.36(9) . . ?
O10 Y O8 133.15(9) . . ?
O9 Y O8 73.97(9) . . ?
O1 Y O8 132.18(8) . . ?
O12 Y O6 140.05(9) . . ?
O11 Y O6 75.20(8) . . ?
O13 Y O6 122.00(8) . . ?
O10 Y O6 70.88(8) . . ?
O9 Y O6 101.35(8) . . ?
O1 Y O6 130.72(8) . . ?
O8 Y O6 67.01(9) . . ?
O12 Y O5 140.50(8) . . ?
O11 Y O5 124.53(8) . . ?
O13 Y O5 75.65(8) . . ?
O10 Y O5 74.75(8) . . ?
O9 Y O5 67.95(8) . . ?
O1 Y O5 133.78(8) . . ?
O8 Y O5 92.94(8) . . ?
O6 Y O5 50.18(7) . . ?
C2 O1 Y 132.5(2) . . ?
C4 O4 H4 110.3 . . ?
N2 O5 Y 96.74(18) . . ?
N2 O6 Y 97.28(18) . . ?
Y O8 H8A 114.3 . . ?
Y O8 H8B 121.0 . . ?
H8A O8 H8B 118.3 . . ?
Y O9 H9A 123.5 . . ?
Y O9 H9B 125.2 . . ?
H9A O9 H9B 111.2 . . ?
Y O10 H10A 122.5 . . ?
Y O10 H10B 127.5 . . ?
H10A O10 H10B 109.4 . . ?
Y O11 H11A 119.3 . . ?
Y O11 H11B 126.7 . . ?
H11A O11 H11B 112.3 . . ?
Y O12 H12A 106.3 . . ?
Y O12 H12B 131.8 . . ?
H12A O12 H12B 111.4 . . ?
Y O13 H13A 116.0 . . ?
Y O13 H13B 122.3 . . ?
H13A O13 H13B 109.3 . . ?
H32A O32 H32B 105.5 . . ?
H33A O33 H33B 98.5 . . ?
H34A O34 H34B 92.0 . . ?
H35A O35 H35B 100.7 . . ?
H36A O36 H36B 102.0 . . ?
H37A O37 H37B 105.9 . . ?
H38A O38 H38B 104.2 . . ?
H39A O39 H39B 106.8 . . ?
H40A O40 H40B 94.6 . . ?
C3 N1 C1 108.9(3) . . ?
C3 N1 H1A 114.9 . . ?
C1 N1 H1A 111.5 . . ?
C3 N1 H1B 113.6 . . ?
C1 N1 H1B 112.0 . . ?
H1A N1 H1B 95.5 . . ?
O7 N2 O5 122.3(3) . . ?
O7 N2 O6 122.0(3) . . ?
O5 N2 O6 115.7(3) . . ?
C5 N3 C6 113.0(3) . . ?
C5 N3 C39 122.6(3) . . ?
C6 N3 C39 122.7(3) . . ?
C5 N4 C9 121.9(3) . . ?
C5 N4 C7 113.5(3) . . ?
C9 N4 C7 124.6(3) . . ?
C8 N5 C10 122.4(3) . . ?
C8 N5 C7 113.1(3) . . ?
C10 N5 C7 123.8(3) . . ?
C8 N6 C40 123.0(3) . . ?
C8 N6 C6 112.5(3) . . ?
C40 N6 C6 123.6(3) . . ?
C11 N7 C12 112.6(3) . . ?
C11 N7 C9 122.3(3) . . ?
C12 N7 C9 122.5(3) . . ?
C11 N8 C13 113.0(3) . . ?
C11 N8 C15 122.4(3) . . ?
C13 N8 C15 124.4(3) . . ?
C14 N9 C16 123.7(3) . . ?
C14 N9 C13 112.3(3) . . ?
C16 N9 C13 122.7(3) . . ?
C14 N10 C10 124.0(3) . . ?
C14 N10 C12 111.6(3) . . ?
C10 N10 C12 123.3(3) . . ?
C17 N11 C15 122.4(3) . . ?
C17 N11 C18 113.1(3) . . ?
C15 N11 C18 123.7(3) . . ?
C17 N12 C21 123.2(3) . . ?
C17 N12 C19 112.6(3) . . ?
C21 N12 C19 124.2(3) . . ?
C20 N13 C22 121.3(3) . . ?
C20 N13 C19 111.3(3) . . ?
C22 N13 C19 124.8(3) . . ?
C20 N14 C18 112.6(3) . . ?
C20 N14 C16 122.7(3) . . ?
C18 N14 C16 124.7(3) . . ?
C23 N15 C24 112.5(3) . . ?
C23 N15 C21 123.2(3) . . ?
C24 N15 C21 123.9(3) . . ?
C23 N16 C25 112.6(3) . . ?
C23 N16 C27 121.3(3) . . ?
C25 N16 C27 122.6(3) . . ?
C26 N17 C25 112.8(3) . . ?
C26 N17 C28 123.3(3) . . ?
C25 N17 C28 123.8(3) . . ?
C26 N18 C24 112.7(3) . . ?
C26 N18 C22 123.0(3) . . ?
C24 N18 C22 122.9(3) . . ?
C29 N19 C27 121.8(3) . . ?
C29 N19 C30 113.2(3) . . ?
C27 N19 C30 125.0(3) . . ?
C29 N20 C31 112.5(3) . . ?
C29 N20 C33 120.5(3) . . ?
C31 N20 C33 123.2(3) . . ?
C32 N21 C34 121.8(3) . . ?
C32 N21 C31 113.4(3) . . ?
C34 N21 C31 124.3(3) . . ?
C32 N22 C28 121.0(3) . . ?
C32 N22 C30 111.9(3) . . ?
C28 N22 C30 123.6(3) . . ?
C35 N23 C36 112.8(3) . . ?
C35 N23 C33 122.7(3) . . ?
C36 N23 C33 124.3(3) . . ?
C35 N24 C39 122.0(3) . . ?
C35 N24 C37 112.8(3) . . ?
C39 N24 C37 123.6(3) . . ?
C38 N25 C37 112.1(3) . . ?
C38 N25 C40 122.5(3) . . ?
C37 N25 C40 124.2(3) . . ?
C38 N26 C34 122.3(3) . . ?
C38 N26 C36 111.5(3) . . ?
C34 N26 C36 121.4(3) . . ?
O27 N27 O26 120.1(3) . . ?
O27 N27 O28 121.3(3) . . ?
O26 N27 O28 118.5(3) . . ?
O31 N28 O30 123.2(4) . . ?
O31 N28 O29 121.0(4) . . ?
O30 N28 O29 115.8(4) . . ?
N1 C1 C2 115.2(3) . . ?
N1 C1 H1C 108.5 . . ?
C2 C1 H1C 108.5 . . ?
N1 C1 H1D 108.5 . . ?
C2 C1 H1D 108.5 . . ?
H1C C1 H1D 107.5 . . ?
O2 C2 O1 126.5(3) . . ?
O2 C2 C1 114.1(3) . . ?
O1 C2 C1 119.4(3) . . ?
N1 C3 C4 114.3(3) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O3 C4 O4 125.7(4) . . ?
O3 C4 C3 123.3(4) . . ?
O4 C4 C3 111.0(3) . . ?
O14 C5 N4 125.8(3) . . ?
O14 C5 N3 126.5(3) . . ?
N4 C5 N3 107.7(3) . . ?
N3 C6 N6 113.3(3) . . ?
N3 C6 C7 103.3(3) . . ?
N6 C6 C7 103.3(3) . . ?
N3 C6 H6 112.1 . . ?
N6 C6 H6 112.1 . . ?
C7 C6 H6 112.1 . . ?
N4 C7 N5 115.3(3) . . ?
N4 C7 C6 102.4(3) . . ?
N5 C7 C6 102.8(3) . . ?
N4 C7 H7 111.9 . . ?
N5 C7 H7 111.9 . . ?
C6 C7 H7 111.9 . . ?
O15 C8 N5 126.1(3) . . ?
O15 C8 N6 125.6(3) . . ?
N5 C8 N6 108.4(3) . . ?
N4 C9 N7 113.2(3) . . ?
N4 C9 H9C 108.9 . . ?
N7 C9 H9C 108.9 . . ?
N4 C9 H9D 108.9 . . ?
N7 C9 H9D 108.9 . . ?
H9C C9 H9D 107.7 . . ?
N5 C10 N10 113.6(3) . . ?
N5 C10 H10C 108.8 . . ?
N10 C10 H10C 108.8 . . ?
N5 C10 H10D 108.8 . . ?
N10 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
O16 C11 N8 125.9(3) . . ?
O16 C11 N7 125.8(3) . . ?
N8 C11 N7 108.3(3) . . ?
N7 C12 N10 113.7(3) . . ?
N7 C12 C13 103.3(3) . . ?
N10 C12 C13 103.7(3) . . ?
N7 C12 H12 111.8 . . ?
N10 C12 H12 111.8 . . ?
C13 C12 H12 111.8 . . ?
N8 C13 N9 114.7(3) . . ?
N8 C13 C12 102.7(3) . . ?
N9 C13 C12 102.5(3) . . ?
N8 C13 H13 112.0 . . ?
N9 C13 H13 112.0 . . ?
C12 C13 H13 112.0 . . ?
O17 C14 N9 126.2(3) . . ?
O17 C14 N10 124.4(3) . . ?
N9 C14 N10 109.4(3) . . ?
N11 C15 N8 113.7(3) . . ?
N11 C15 H15A 108.8 . . ?
N8 C15 H15A 108.8 . . ?
N11 C15 H15B 108.8 . . ?
N8 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N9 C16 N14 113.7(3) . . ?
N9 C16 H16A 108.8 . . ?
N14 C16 H16A 108.8 . . ?
N9 C16 H16B 108.8 . . ?
N14 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O18 C17 N11 126.8(3) . . ?
O18 C17 N12 125.1(3) . . ?
N11 C17 N12 108.1(3) . . ?
N14 C18 N11 115.3(3) . . ?
N14 C18 C19 103.3(3) . . ?
N11 C18 C19 102.7(3) . . ?
N14 C18 H18 111.6 . . ?
N11 C18 H18 111.6 . . ?
C19 C18 H18 111.6 . . ?
N12 C19 N13 114.2(3) . . ?
N12 C19 C18 103.3(3) . . ?
N13 C19 C18 103.3(3) . . ?
N12 C19 H19 111.8 . . ?
N13 C19 H19 111.8 . . ?
C18 C19 H19 111.8 . . ?
O19 C20 N14 126.1(3) . . ?
O19 C20 N13 124.8(3) . . ?
N14 C20 N13 109.1(3) . . ?
N12 C21 N15 114.8(3) . . ?
N12 C21 H21A 108.6 . . ?
N15 C21 H21A 108.6 . . ?
N12 C21 H21B 108.6 . . ?
N15 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
N13 C22 N18 114.0(3) . . ?
N13 C22 H22A 108.8 . . ?
N18 C22 H22A 108.8 . . ?
N13 C22 H22B 108.8 . . ?
N18 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O20 C23 N16 126.2(3) . . ?
O20 C23 N15 125.8(3) . . ?
N16 C23 N15 108.0(3) . . ?
N15 C24 N18 114.2(3) . . ?
N15 C24 C25 103.4(3) . . ?
N18 C24 C25 102.8(3) . . ?
N15 C24 H24 112.0 . . ?
N18 C24 H24 112.0 . . ?
C25 C24 H24 112.0 . . ?
N17 C25 N16 113.6(3) . . ?
N17 C25 C24 103.6(3) . . ?
N16 C25 C24 103.2(3) . . ?
N17 C25 H25 112.0 . . ?
N16 C25 H25 112.0 . . ?
C24 C25 H25 112.0 . . ?
O21 C26 N17 125.6(3) . . ?
O21 C26 N18 126.5(3) . . ?
N17 C26 N18 107.9(3) . . ?
N19 C27 N16 113.5(3) . . ?
N19 C27 H27A 108.9 . . ?
N16 C27 H27A 108.9 . . ?
N19 C27 H27B 108.9 . . ?
N16 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N17 C28 N22 114.2(3) . . ?
N17 C28 H28A 108.7 . . ?
N22 C28 H28A 108.7 . . ?
N17 C28 H28B 108.7 . . ?
N22 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O22 C29 N20 126.5(3) . . ?
O22 C29 N19 125.8(3) . . ?
N20 C29 N19 107.6(3) . . ?
N19 C30 N22 115.3(3) . . ?
N19 C30 C31 102.8(3) . . ?
N22 C30 C31 103.5(3) . . ?
N19 C30 H30 111.5 . . ?
N22 C30 H30 111.5 . . ?
C31 C30 H30 111.5 . . ?
N20 C31 N21 115.3(3) . . ?
N20 C31 C30 103.0(3) . . ?
N21 C31 C30 102.7(2) . . ?
N20 C31 H31 111.7 . . ?
N21 C31 H31 111.7 . . ?
C30 C31 H31 111.7 . . ?
O23 C32 N21 125.7(3) . . ?
O23 C32 N22 126.5(3) . . ?
N21 C32 N22 107.8(3) . . ?
N23 C33 N20 113.7(3) . . ?
N23 C33 H33C 108.8 . . ?
N20 C33 H33C 108.8 . . ?
N23 C33 H33D 108.8 . . ?
N20 C33 H33D 108.8 . . ?
H33C C33 H33D 107.7 . . ?
N21 C34 N26 113.7(3) . . ?
N21 C34 H34C 108.8 . . ?
N26 C34 H34C 108.8 . . ?
N21 C34 H34D 108.8 . . ?
N26 C34 H34D 108.8 . . ?
H34C C34 H34D 107.7 . . ?
O24 C35 N24 126.0(3) . . ?
O24 C35 N23 126.1(3) . . ?
N24 C35 N23 107.9(3) . . ?
N23 C36 N26 114.8(3) . . ?
N23 C36 C37 103.3(3) . . ?
N26 C36 C37 103.0(3) . . ?
N23 C36 H36 111.7 . . ?
N26 C36 H36 111.7 . . ?
C37 C36 H36 111.7 . . ?
N24 C37 N25 115.2(3) . . ?
N24 C37 C36 103.1(3) . . ?
N25 C37 C36 103.6(3) . . ?
N24 C37 H37 111.5 . . ?
N25 C37 H37 111.5 . . ?
C36 C37 H37 111.5 . . ?
O25 C38 N25 125.7(3) . . ?
O25 C38 N26 125.5(3) . . ?
N25 C38 N26 108.8(3) . . ?
N24 C39 N3 113.3(3) . . ?
N24 C39 H39C 108.9 . . ?
N3 C39 H39C 108.9 . . ?
N24 C39 H39D 108.9 . . ?
N3 C39 H39D 108.9 . . ?
H39C C39 H39D 107.7 . . ?
N6 C40 N25 114.2(3) . . ?
N6 C40 H40C 108.7 . . ?
N25 C40 H40C 108.7 . . ?
N6 C40 H40D 108.7 . . ?
N25 C40 H40D 108.7 . . ?
H40C C40 H40D 107.6 . . ?
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
Y O12 2.342(2) . ?
Y O11 2.359(2) . ?
Y O13 2.375(2) . ?
Y O10 2.374(2) . ?
Y O9 2.386(2) . ?
Y O1 2.422(2) . ?
Y O8 2.434(3) . ?
Y O6 2.523(2) . ?
Y O5 2.535(2) . ?
O1 C2 1.257(4) . ?
O2 C2 1.250(4) . ?
O3 C4 1.187(5) . ?
O4 C4 1.300(5) . ?
O4 H4 0.9467 . ?
O5 N2 1.266(4) . ?
O6 N2 1.267(4) . ?
O7 N2 1.226(4) . ?
O8 H8A 0.9469 . ?
O8 H8B 0.9462 . ?
O9 H9A 0.7334 . ?
O9 H9B 0.9745 . ?
O10 H10A 0.8344 . ?
O10 H10B 0.8812 . ?
O11 H11A 0.8619 . ?
O11 H11B 0.7810 . ?
O12 H12A 0.9866 . ?
O12 H12B 0.8148 . ?
O13 H13A 0.9178 . ?
O13 H13B 0.8881 . ?
O14 C5 1.223(4) . ?
O15 C8 1.220(4) . ?
O16 C11 1.229(4) . ?
O17 C14 1.233(4) . ?
O18 C17 1.224(4) . ?
O19 C20 1.232(5) . ?
O20 C23 1.225(4) . ?
O21 C26 1.223(4) . ?
O22 C29 1.226(4) . ?
O23 C32 1.215(4) . ?
O24 C35 1.228(4) . ?
O25 C38 1.231(4) . ?
O26 N27 1.247(4) . ?
O27 N27 1.231(4) . ?
O28 N27 1.262(4) . ?
O29 N28 1.270(5) . ?
O30 N28 1.233(4) . ?
O31 N28 1.223(4) . ?
O32 H32A 0.8249 . ?
O32 H32B 0.9405 . ?
O33 H33A 0.9618 . ?
O33 H33B 0.9371 . ?
O34 H34A 0.9521 . ?
O34 H34B 0.7374 . ?
O35 H35A 0.8704 . ?
O35 H35B 0.8856 . ?
O36 H36A 0.8886 . ?
O36 H36B 0.9537 . ?
O37 H37A 0.9911 . ?
O37 H37B 0.8807 . ?
O38 H38A 0.9902 . ?
O38 H38B 0.8638 . ?
O39 H39A 0.8910 . ?
O39 H39B 0.9125 . ?
O40 H40A 0.9492 . ?
O40 H40B 0.8999 . ?
N1 C3 1.480(4) . ?
N1 C1 1.483(4) . ?
N1 H1A 0.9460 . ?
N1 H1B 0.8817 . ?
N3 C5 1.366(5) . ?
N3 C6 1.445(4) . ?
N3 C39 1.452(4) . ?
N4 C5 1.365(5) . ?
N4 C9 1.448(4) . ?
N4 C7 1.449(4) . ?
N5 C8 1.365(5) . ?
N5 C10 1.446(5) . ?
N5 C7 1.452(4) . ?
N6 C8 1.370(5) . ?
N6 C40 1.450(4) . ?
N6 C6 1.454(4) . ?
N7 C11 1.361(4) . ?
N7 C12 1.449(4) . ?
N7 C9 1.454(4) . ?
N8 C11 1.357(4) . ?
N8 C13 1.452(4) . ?
N8 C15 1.457(4) . ?
N9 C14 1.348(5) . ?
N9 C16 1.446(5) . ?
N9 C13 1.457(4) . ?
N10 C14 1.360(5) . ?
N10 C10 1.449(5) . ?
N10 C12 1.448(4) . ?
N11 C17 1.359(4) . ?
N11 C15 1.443(4) . ?
N11 C18 1.456(4) . ?
N12 C17 1.370(4) . ?
N12 C21 1.437(5) . ?
N12 C19 1.451(4) . ?
N13 C20 1.370(5) . ?
N13 C22 1.432(4) . ?
N13 C19 1.459(5) . ?
N14 C20 1.361(5) . ?
N14 C18 1.441(5) . ?
N14 C16 1.448(5) . ?
N15 C23 1.369(4) . ?
N15 C24 1.447(4) . ?
N15 C21 1.451(4) . ?
N16 C23 1.370(4) . ?
N16 C25 1.449(4) . ?
N16 C27 1.451(4) . ?
N17 C26 1.362(5) . ?
N17 C25 1.446(4) . ?
N17 C28 1.445(4) . ?
N18 C26 1.373(5) . ?
N18 C24 1.450(4) . ?
N18 C22 1.452(5) . ?
N19 C29 1.375(4) . ?
N19 C27 1.441(4) . ?
N19 C30 1.440(4) . ?
N20 C29 1.370(4) . ?
N20 C31 1.449(4) . ?
N20 C33 1.456(4) . ?
N21 C32 1.371(4) . ?
N21 C34 1.443(4) . ?
N21 C31 1.447(4) . ?
N22 C32 1.385(4) . ?
N22 C28 1.451(4) . ?
N22 C30 1.454(4) . ?
N23 C35 1.367(4) . ?
N23 C36 1.439(4) . ?
N23 C33 1.444(4) . ?
N24 C35 1.364(4) . ?
N24 C39 1.440(4) . ?
N24 C37 1.442(4) . ?
N25 C38 1.359(4) . ?
N25 C37 1.451(4) . ?
N25 C40 1.452(4) . ?
N26 C38 1.370(4) . ?
N26 C34 1.456(4) . ?
N26 C36 1.460(4) . ?
C1 C2 1.514(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C3 C4 1.494(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.562(5) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C12 C13 1.550(5) . ?
C12 H12 0.9800 . ?
C13 H13 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C19 1.553(5) . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.547(5) . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C31 1.563(4) . ?
C30 H30 0.9800 . ?
C31 H31 0.9800 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C36 C37 1.548(5) . ?
C36 H36 0.9800 . ?
C37 H37 0.9800 . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
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
N1 H1A O16 0.95 1.96 2.865(4) 160.3 .
N1 H1B O18 0.88 2.15 2.989(4) 159.0 .
O4 H4 O32 0.95 1.67 2.608(4) 169.8 .
O8 H8A O21 0.95 1.80 2.735(4) 171.2 4_675
O8 H8B O45 0.95 1.84 2.768(8) 164.7 .
O9 H9A O23 0.73 2.08 2.775(3) 157.6 4_675
O9 H9B O33 0.97 1.76 2.711(4) 163.4 .
O10 H10A O18 0.83 2.06 2.853(3) 159.2 .
O10 H10B O26 0.88 1.85 2.721(3) 171.3 .
O11 H11A O34 0.86 1.93 2.769(4) 162.9 .
O11 H11B O35 0.78 2.00 2.763(4) 165.0 .
O12 H12A O2 0.99 1.61 2.570(4) 164.1 .
O12 H12B O46 0.81 2.24 3.000(11) 155.9 .
O13 H13A O16 0.92 1.84 2.752(3) 172.8 .
O13 H13B O36 0.89 1.92 2.804(4) 172.2 .
O32 H32A O17 0.82 2.00 2.796(4) 162.2 .
O32 H32B O19 0.94 1.94 2.766(4) 145.6 .
O33 H33A O25 0.96 1.86 2.807(4) 168.2 4_675
O33 H33B O32 0.94 1.90 2.827(5) 169.0 4_675
O34 H34A O20 0.95 2.26 2.865(4) 120.3 .
O34 H34B O30 0.74 2.28 2.999(4) 166.9 .
O35 H35A O41 0.87 1.94 2.804(4) 170.1 .
O35 H35B O28 0.89 1.88 2.723(4) 158.0 2_545
O36 H36A O38 0.89 1.92 2.761(4) 156.5 .
O36 H36B O39 0.95 1.78 2.728(4) 173.3 .
O37 H37A O6 0.99 1.87 2.853(4) 169.3 .
O37 H37B O41 0.88 2.04 2.918(4) 172.7 .
O38 H38A O25 0.99 1.85 2.836(4) 170.6 4_675
O38 H38B O29 0.86 2.06 2.905(5) 164.0 4_575
O39 H39A O31 0.89 2.18 3.057(5) 169.9 2_455
O39 H39B O37 0.91 1.87 2.761(4) 165.2 1_455
O40 H40A O14 0.95 1.88 2.832(4) 178.8 .
O40 H40B O43 0.90 1.87 2.738(9) 160.9 .
