#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316651.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_4316651
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 Er N28 O45'
_chemical_formula_weight         1843.60
_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                 93.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0235(5)
_cell_length_b                   19.7226(5)
_cell_length_c                   27.2450(9)
_cell_measurement_reflns_used    204723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.00
_cell_volume                     6985.6(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (476 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0598
_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            204723
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light pink'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         13206
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0397
_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)+(0.0573P)²+1.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                9970
_reflns_number_total             13206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101396a_si_001_06.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316651
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
Er Er 0.022310(14) 0.743967(8) 0.136836(6) 0.02292(7) Uani 1 1 d . . .
O1 O -0.0883(2) 0.70392(13) 0.19830(10) 0.0266(6) Uani 1 1 d . . .
O2 O -0.1299(3) 0.59746(15) 0.17731(11) 0.0469(9) Uani 1 1 d . . .
O3 O -0.2564(3) 0.79477(18) 0.35010(14) 0.0632(11) Uani 1 1 d . . .
O4 O -0.3923(3) 0.73605(18) 0.37176(14) 0.0609(11) Uani 1 1 d . . .
H4 H -0.4016 0.7636 0.4005 0.073 Uiso 1 1 d R . .
O5 O 0.0978(2) 0.85825(13) 0.11830(10) 0.0284(6) Uani 1 1 d . . .
O6 O 0.2066(2) 0.78261(14) 0.14435(10) 0.0294(6) Uani 1 1 d . . .
O7 O 0.2615(2) 0.88215(15) 0.12335(11) 0.0364(7) Uani 1 1 d . . .
O8 O 0.1307(2) 0.68453(15) 0.08190(11) 0.0367(7) Uani 1 1 d . . .
H8A H 0.1550 0.7147 0.0598 0.044 Uiso 1 1 d R . .
H8B H 0.1207 0.6410 0.0681 0.044 Uiso 1 1 d R . .
O9 O -0.0312(2) 0.78220(14) 0.05645(10) 0.0325(7) Uani 1 1 d . . .
H9A H -0.0019 0.8168 0.0448 0.039 Uiso 1 1 d R . .
H9B H -0.0486 0.7558 0.0316 0.039 Uiso 1 1 d R . .
O10 O 0.0554(2) 0.79672(14) 0.21426(9) 0.0310(7) Uani 1 1 d . . .
H10A H 0.0252 0.7852 0.2375 0.037 Uiso 1 1 d R . .
H10B H 0.1009 0.8278 0.2228 0.037 Uiso 1 1 d R . .
O11 O 0.1120(2) 0.65668(14) 0.17976(11) 0.0354(7) Uani 1 1 d . . .
H11A H 0.0846 0.6444 0.2055 0.042 Uiso 1 1 d R . .
H11B H 0.1544 0.6278 0.1652 0.042 Uiso 1 1 d R . .
O12 O -0.0788(2) 0.65891(14) 0.09904(10) 0.0353(7) Uani 1 1 d . . .
H12A H -0.1069 0.6313 0.1246 0.042 Uiso 1 1 d R . .
H12B H -0.0743 0.6395 0.0737 0.042 Uiso 1 1 d R . .
O13 O -0.1164(2) 0.82059(14) 0.14130(10) 0.0297(7) Uani 1 1 d . . .
H13A H -0.1428 0.8228 0.1690 0.036 Uiso 1 1 d R . .
H13B H -0.1642 0.8220 0.1194 0.036 Uiso 1 1 d R . .
O14 O -0.4017(2) 0.73636(14) 0.20106(11) 0.0316(7) Uani 1 1 d . . .
O15 O -0.6201(2) 0.84998(14) 0.36613(10) 0.0320(7) Uani 1 1 d . . .
O16 O -0.1963(2) 0.83237(13) 0.23193(10) 0.0266(6) Uani 1 1 d . . .
O17 O -0.4204(2) 0.95966(15) 0.39822(11) 0.0368(7) Uani 1 1 d . . .
O18 O -0.0195(2) 0.77142(14) 0.30880(10) 0.0274(6) Uani 1 1 d . . .
O19 O -0.2463(2) 0.88811(16) 0.47378(11) 0.0405(8) Uani 1 1 d . . .
O20 O -0.0697(2) 0.62237(14) 0.35074(10) 0.0275(6) Uani 1 1 d . . .
O21 O -0.2802(2) 0.72169(15) 0.52331(11) 0.0344(7) Uani 1 1 d . . .
O22 O -0.2619(2) 0.51021(14) 0.31768(10) 0.0280(6) Uani 1 1 d . . .
O23 O -0.4934(2) 0.61185(13) 0.49357(10) 0.0283(6) Uani 1 1 d . . .
O24 O -0.4431(2) 0.56909(13) 0.23746(10) 0.0287(6) Uani 1 1 d . . .
O25 O -0.6658(2) 0.68231(13) 0.41224(10) 0.0290(6) Uani 1 1 d . . .
O26 O 0.1860(2) 0.90278(15) 0.22820(11) 0.0372(7) Uani 1 1 d . . .
O27 O 0.1588(3) 0.90847(18) 0.30524(13) 0.0510(9) Uani 1 1 d . . .
O28 O 0.2393(3) 0.99006(15) 0.27044(13) 0.0451(8) Uani 1 1 d . . .
O29 O 0.0936(3) 0.5125(2) 0.42828(14) 0.0619(11) Uani 1 1 d . . .
O30 O 0.1595(2) 0.56816(17) 0.37111(13) 0.0498(9) Uani 1 1 d . . .
O31 O 0.0666(3) 0.4807(2) 0.35282(17) 0.0755(13) Uani 1 1 d . . .
O32 O -0.4281(3) 0.82898(16) 0.43677(12) 0.0489(9) Uani 1 1 d . . .
H32A H -0.4345 0.8640 0.4204 0.059 Uiso 1 1 d R . .
H32B H -0.3729 0.8371 0.4598 0.059 Uiso 1 1 d R . .
O33 O -0.1103(3) 0.71089(17) -0.02208(12) 0.0507(9) Uani 1 1 d . . .
H33A H -0.1282 0.7423 -0.0481 0.061 Uiso 1 1 d R . .
H33B H -0.0454 0.6982 -0.0318 0.061 Uiso 1 1 d R . .
O34 O 0.0669(3) 0.6121(3) 0.27265(13) 0.0762(14) Uani 1 1 d . . .
H34A H 0.0364 0.6470 0.2909 0.091 Uiso 1 1 d R . .
H34B H 0.0978 0.6002 0.2945 0.091 Uiso 1 1 d R . .
O35 O 0.2415(3) 0.56059(16) 0.14378(12) 0.0468(9) Uani 1 1 d . . .
H35A H 0.3002 0.5688 0.1316 0.056 Uiso 1 1 d R . .
H35B H 0.2604 0.5317 0.1675 0.056 Uiso 1 1 d R . .
O36 O -0.2885(2) 0.83161(17) 0.07520(11) 0.0436(8) Uani 1 1 d . . .
H36A H -0.2804 0.8555 0.0481 0.052 Uiso 1 1 d R . .
H36B H -0.3570 0.8428 0.0824 0.052 Uiso 1 1 d R . .
O37 O 0.4037(3) 0.74520(15) 0.11322(12) 0.0432(8) Uani 1 1 d . . .
H37A H 0.3320 0.7539 0.1216 0.052 Uiso 1 1 d R . .
H37B H 0.4096 0.7009 0.1114 0.052 Uiso 1 1 d R . .
O38 O -0.2962(2) 0.87736(16) -0.02071(11) 0.0410(8) Uani 1 1 d . . .
H38A H -0.2555 0.8524 -0.0443 0.049 Uiso 1 1 d R . .
H38B H -0.3354 0.9035 -0.0390 0.049 Uiso 1 1 d R . .
O39 O -0.4911(2) 0.85991(16) 0.08907(11) 0.0426(8) Uani 1 1 d . . .
H39A H -0.5200 0.8950 0.1034 0.051 Uiso 1 1 d R . .
H39B H -0.5187 0.8218 0.1018 0.051 Uiso 1 1 d R . .
O40 O -0.3877(3) 0.6343(2) 0.12897(16) 0.0801(13) Uani 1 1 d . . .
H40A H -0.3921 0.6694 0.1525 0.096 Uiso 1 1 d R . .
H40B H -0.3514 0.6591 0.1085 0.096 Uiso 1 1 d R . .
O41 O 0.4192(3) 0.59885(19) 0.09819(14) 0.0625(10) Uani 1 1 d . . .
O42 O -0.7829(7) 0.8903(5) 0.4191(4) 0.102(3) Uani 0.50 1 d PU . .
O43 O -0.2938(6) 0.6924(3) 0.0529(3) 0.073(2) Uani 0.50 1 d PU . .
O44 O 0.3584(6) 0.4967(4) 0.0293(3) 0.0573(19) Uani 0.50 1 d P . .
O45 O 0.1080(8) 0.5477(5) 0.0549(4) 0.105(3) Uani 0.50 1 d PU . .
O46 O -0.0882(9) 0.5451(5) 0.0219(3) 0.105(3) Uani 0.50 1 d PU . .
O47 O 0.4623(7) 0.5208(5) 0.0168(3) 0.080(3) Uani 0.50 1 d P . .
O48 O 0.3177(8) 0.4172(6) 0.0041(4) 0.100(3) Uani 0.50 1 d P . .
O49 O -0.6807(11) 0.9511(7) 0.4278(5) 0.147(5) Uani 0.50 1 d PU . .
N1 N -0.2156(3) 0.70196(16) 0.27669(12) 0.0262(8) Uani 1 1 d . . .
H1A H -0.2288 0.7367 0.2610 0.031 Uiso 1 1 d R . .
H1B H -0.1526 0.7111 0.2934 0.031 Uiso 1 1 d R . .
N2 N 0.1906(3) 0.84283(17) 0.12858(12) 0.0268(8) Uani 1 1 d . . .
N3 N -0.5666(3) 0.73979(15) 0.22820(12) 0.0261(8) Uani 1 1 d . . .
N4 N -0.4817(3) 0.83600(16) 0.22070(12) 0.0267(8) Uani 1 1 d . . .
N5 N -0.5690(3) 0.88275(16) 0.29004(12) 0.0281(8) Uani 1 1 d . . .
N6 N -0.6555(2) 0.78609(16) 0.29625(12) 0.0250(7) Uani 1 1 d . . .
N7 N -0.3321(3) 0.90254(15) 0.24753(12) 0.0246(7) Uani 1 1 d . . .
N8 N -0.1821(2) 0.92086(15) 0.28697(12) 0.0239(7) Uani 1 1 d . . .
N9 N -0.2725(3) 0.96735(16) 0.35564(12) 0.0263(8) Uani 1 1 d . . .
N10 N -0.4225(3) 0.95290(17) 0.31379(12) 0.0297(8) Uani 1 1 d . . .
N11 N -0.0522(3) 0.87441(16) 0.34542(12) 0.0244(7) Uani 1 1 d . . .
N12 N 0.0067(3) 0.79002(16) 0.39233(12) 0.0263(8) Uani 1 1 d . . .
N13 N -0.0951(3) 0.83327(16) 0.45791(12) 0.0280(8) Uani 1 1 d . . .
N14 N -0.1405(3) 0.92413(17) 0.41370(12) 0.0310(8) Uani 1 1 d . . .
N15 N -0.0248(2) 0.67743(16) 0.42358(11) 0.0236(7) Uani 1 1 d . . .
N16 N -0.1206(3) 0.58476(16) 0.42576(12) 0.0240(7) Uani 1 1 d . . .
N17 N -0.2022(2) 0.62406(16) 0.49821(12) 0.0246(7) Uani 1 1 d . . .
N18 N -0.1191(3) 0.72129(17) 0.49125(12) 0.0273(8) Uani 1 1 d . . .
N19 N -0.2575(2) 0.50601(16) 0.40265(12) 0.0251(7) Uani 1 1 d . . .
N20 N -0.4084(2) 0.49687(16) 0.36124(11) 0.0220(7) Uani 1 1 d . . .
N21 N -0.5006(2) 0.52996(15) 0.43301(11) 0.0222(7) Uani 1 1 d . . .
N22 N -0.3485(2) 0.55386(16) 0.47066(12) 0.0241(7) Uani 1 1 d . . .
N23 N -0.5405(2) 0.53508(16) 0.30103(12) 0.0239(7) Uani 1 1 d . . .
N24 N -0.5885(2) 0.62600(16) 0.25828(12) 0.0247(7) Uani 1 1 d . . .
N25 N -0.6774(2) 0.67220(15) 0.32798(11) 0.0236(7) Uani 1 1 d . . .
N26 N -0.6167(2) 0.58472(15) 0.37287(11) 0.0213(7) Uani 1 1 d . . .
N27 N 0.1937(3) 0.93355(18) 0.26868(14) 0.0322(8) Uani 1 1 d . . .
N28 N 0.1070(3) 0.51976(19) 0.38286(15) 0.0363(9) Uani 1 1 d . . .
C1 C -0.2050(3) 0.64104(19) 0.24563(15) 0.0282(9) Uani 1 1 d . . .
H1C H -0.2728 0.6279 0.2323 0.034 Uiso 1 1 calc R . .
H1D H -0.1787 0.6042 0.2664 0.034 Uiso 1 1 calc R . .
C2 C -0.1355(3) 0.6492(2) 0.20348(15) 0.0291(10) Uani 1 1 d . . .
C3 C -0.2984(3) 0.6901(2) 0.31074(15) 0.0293(10) Uani 1 1 d . . .
H3A H -0.2832 0.6488 0.3292 0.035 Uiso 1 1 calc R . .
H3B H -0.3627 0.6831 0.2916 0.035 Uiso 1 1 calc R . .
C4 C -0.3119(3) 0.7470(2) 0.34623(16) 0.0313(10) Uani 1 1 d . . .
C5 C -0.4763(3) 0.7674(2) 0.21516(14) 0.0255(9) Uani 1 1 d . . .
C6 C -0.6373(3) 0.79002(19) 0.24418(14) 0.0249(9) Uani 1 1 d . . .
H6 H -0.7019 0.7900 0.2237 0.030 Uiso 1 1 calc R . .
C7 C -0.5779(3) 0.85828(19) 0.23986(15) 0.0251(9) Uani 1 1 d . . .
H7 H -0.6148 0.8903 0.2177 0.030 Uiso 1 1 calc R . .
C8 C -0.6147(3) 0.8412(2) 0.32214(15) 0.0259(9) Uani 1 1 d . . .
C9 C -0.4007(3) 0.8806(2) 0.20621(14) 0.0248(9) Uani 1 1 d . . .
H9C H -0.4315 0.9203 0.1902 0.030 Uiso 1 1 calc R . .
H9D H -0.3607 0.8574 0.1825 0.030 Uiso 1 1 calc R . .
C10 C -0.5319(3) 0.9496(2) 0.30393(16) 0.0302(10) Uani 1 1 d . . .
H10C H -0.5514 0.9811 0.2777 0.036 Uiso 1 1 calc R . .
H10D H -0.5653 0.9640 0.3330 0.036 Uiso 1 1 calc R . .
C11 C -0.2335(3) 0.88108(19) 0.25361(14) 0.0243(9) Uani 1 1 d . . .
C12 C -0.3499(3) 0.96266(19) 0.27544(14) 0.0247(9) Uani 1 1 d . . .
H12 H -0.3691 1.0012 0.2542 0.030 Uiso 1 1 calc R . .
C13 C -0.2463(3) 0.97483(19) 0.30510(14) 0.0251(9) Uani 1 1 d . . .
H13 H -0.2181 1.0198 0.2988 0.030 Uiso 1 1 calc R . .
C14 C -0.3760(3) 0.96006(19) 0.35942(16) 0.0301(10) Uani 1 1 d . . .
C15 C -0.0740(3) 0.9131(2) 0.30050(15) 0.0259(9) Uani 1 1 d . . .
H15A H -0.0434 0.9577 0.3046 0.031 Uiso 1 1 calc R . .
H15B H -0.0414 0.8908 0.2738 0.031 Uiso 1 1 calc R . .
C16 C -0.2018(4) 0.9822(2) 0.39724(16) 0.0334(10) Uani 1 1 d . . .
H16A H -0.2405 0.9983 0.4243 0.040 Uiso 1 1 calc R . .
H16B H -0.1560 1.0184 0.3883 0.040 Uiso 1 1 calc R . .
C17 C -0.0221(3) 0.80844(19) 0.34516(14) 0.0226(8) Uani 1 1 d . . .
C18 C -0.0448(3) 0.9048(2) 0.39419(14) 0.0264(9) Uani 1 1 d . . .
H18 H 0.0053 0.9420 0.3963 0.032 Uiso 1 1 calc R . .
C19 C -0.0091(3) 0.84366(19) 0.42742(15) 0.0282(9) Uani 1 1 d . . .
H19 H 0.0542 0.8541 0.4472 0.034 Uiso 1 1 calc R . .
C20 C -0.1685(4) 0.8820(2) 0.45038(16) 0.0323(10) Uani 1 1 d . . .
C21 C 0.0484(3) 0.7243(2) 0.40528(15) 0.0256(9) Uani 1 1 d . . .
H21A H 0.0772 0.7046 0.3765 0.031 Uiso 1 1 calc R . .
H21B H 0.1043 0.7301 0.4301 0.031 Uiso 1 1 calc R . .
C22 C -0.0917(3) 0.79113(19) 0.50091(15) 0.0288(9) Uani 1 1 d . . .
H22A H -0.1382 0.8097 0.5240 0.035 Uiso 1 1 calc R . .
H22B H -0.0228 0.7926 0.5165 0.035 Uiso 1 1 calc R . .
C23 C -0.0710(3) 0.6278(2) 0.39545(15) 0.0265(9) Uani 1 1 d . . .
C24 C -0.0460(3) 0.67198(19) 0.47508(14) 0.0239(9) Uani 1 1 d . . .
H24 H 0.0172 0.6710 0.4965 0.029 Uiso 1 1 calc R . .
C25 C -0.1076(3) 0.60423(19) 0.47723(14) 0.0223(8) Uani 1 1 d . . .
H25 H -0.0703 0.5698 0.4971 0.027 Uiso 1 1 calc R . .
C26 C -0.2084(3) 0.6922(2) 0.50572(14) 0.0265(9) Uani 1 1 d . . .
C27 C -0.1481(3) 0.51579(18) 0.41051(15) 0.0244(9) Uani 1 1 d . . .
H27A H -0.1155 0.5054 0.3803 0.029 Uiso 1 1 calc R . .
H27B H -0.1217 0.4843 0.4355 0.029 Uiso 1 1 calc R . .
C28 C -0.2795(3) 0.5769(2) 0.51124(14) 0.0249(9) Uani 1 1 d . . .
H28A H -0.3204 0.5979 0.5357 0.030 Uiso 1 1 calc R . .
H28B H -0.2458 0.5377 0.5264 0.030 Uiso 1 1 calc R . .
C29 C -0.3054(3) 0.50532(18) 0.35623(15) 0.0241(9) Uani 1 1 d . . .
C30 C -0.3280(3) 0.49471(19) 0.44095(14) 0.0225(8) Uani 1 1 d . . .
H30 H -0.3074 0.4556 0.4614 0.027 Uiso 1 1 calc R . .
C31 C -0.4320(3) 0.48198(19) 0.41130(13) 0.0217(8) Uani 1 1 d . . .
H31 H -0.4557 0.4352 0.4148 0.026 Uiso 1 1 calc R . .
C32 C -0.4512(3) 0.57069(19) 0.46803(14) 0.0242(9) Uani 1 1 d . . .
C33 C -0.4763(3) 0.47976(19) 0.31880(14) 0.0235(9) Uani 1 1 d . . .
H33C H -0.4349 0.4646 0.2925 0.028 Uiso 1 1 calc R . .
H33D H -0.5199 0.4423 0.3274 0.028 Uiso 1 1 calc R . .
C34 C -0.6058(3) 0.54177(19) 0.41565(14) 0.0224(8) Uani 1 1 d . . .
H34C H -0.6382 0.4985 0.4079 0.027 Uiso 1 1 calc R . .
H34D H -0.6421 0.5624 0.4419 0.027 Uiso 1 1 calc R . .
C35 C -0.5163(3) 0.57634(18) 0.26334(14) 0.0220(9) Uani 1 1 d . . .
C36 C -0.6331(3) 0.55651(19) 0.32350(14) 0.0227(8) Uani 1 1 d . . .
H36 H -0.6847 0.5203 0.3225 0.027 Uiso 1 1 calc R . .
C37 C -0.6701(3) 0.61779(19) 0.29198(14) 0.0242(9) Uani 1 1 d . . .
H37 H -0.7366 0.6089 0.2744 0.029 Uiso 1 1 calc R . .
C38 C -0.6536(3) 0.64981(19) 0.37430(15) 0.0239(9) Uani 1 1 d . . .
C39 C -0.5955(3) 0.67088(19) 0.21636(14) 0.0272(9) Uani 1 1 d . . .
H39C H -0.5513 0.6539 0.1917 0.033 Uiso 1 1 calc R . .
H39D H -0.6656 0.6705 0.2022 0.033 Uiso 1 1 calc R . .
C40 C -0.7233(3) 0.73745(19) 0.31727(15) 0.0263(9) Uani 1 1 d . . .
H40C H -0.7474 0.7562 0.3474 0.032 Uiso 1 1 calc R . .
H40D H -0.7829 0.7311 0.2946 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'
Er Er -0.2586 4.9576 '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 Er O11 86.77(11) . . ?
O12 Er O13 93.99(10) . . ?
O11 Er O13 143.20(9) . . ?
O12 Er O10 140.95(9) . . ?
O11 Er O10 79.64(10) . . ?
O13 Er O10 76.84(10) . . ?
O12 Er O9 72.26(10) . . ?
O11 Er O9 142.99(10) . . ?
O13 Er O9 70.25(9) . . ?
O10 Er O9 135.06(10) . . ?
O12 Er O1 74.08(9) . . ?
O11 Er O1 73.37(9) . . ?
O13 Er O1 71.53(9) . . ?
O10 Er O1 66.98(9) . . ?
O9 Er O1 126.12(9) . . ?
O12 Er O8 73.36(10) . . ?
O11 Er O8 70.26(10) . . ?
O13 Er O8 144.79(10) . . ?
O10 Er O8 132.97(10) . . ?
O9 Er O8 74.59(10) . . ?
O1 Er O8 131.81(9) . . ?
O12 Er O6 139.84(10) . . ?
O11 Er O6 74.81(9) . . ?
O13 Er O6 122.04(9) . . ?
O10 Er O6 70.88(9) . . ?
O9 Er O6 101.80(9) . . ?
O1 Er O6 130.60(9) . . ?
O8 Er O6 66.92(10) . . ?
O12 Er O5 140.39(9) . . ?
O11 Er O5 124.46(10) . . ?
O13 Er O5 75.34(9) . . ?
O10 Er O5 74.54(9) . . ?
O9 Er O5 68.22(9) . . ?
O1 Er O5 133.58(9) . . ?
O8 Er O5 93.46(9) . . ?
O6 Er O5 50.52(9) . . ?
C2 O1 Er 132.7(2) . . ?
C4 O4 H4 118.7 . . ?
N2 O5 Er 96.9(2) . . ?
N2 O6 Er 96.8(2) . . ?
Er O8 H8A 109.2 . . ?
Er O8 H8B 127.9 . . ?
H8A O8 H8B 112.1 . . ?
Er O9 H9A 118.9 . . ?
Er O9 H9B 125.0 . . ?
H9A O9 H9B 106.9 . . ?
Er O10 H10A 120.6 . . ?
Er O10 H10B 129.0 . . ?
H10A O10 H10B 110.3 . . ?
Er O11 H11A 113.8 . . ?
Er O11 H11B 122.9 . . ?
H11A O11 H11B 119.1 . . ?
Er O12 H12A 108.3 . . ?
Er O12 H12B 131.4 . . ?
H12A O12 H12B 113.7 . . ?
Er O13 H13A 115.5 . . ?
Er O13 H13B 121.6 . . ?
H13A O13 H13B 107.9 . . ?
H32A O32 H32B 105.5 . . ?
H33A O33 H33B 98.6 . . ?
H34A O34 H34B 91.9 . . ?
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 . . ?
O47 O44 O48 116.5(7) . . ?
O44 O47 O47 124.1(11) . 3_665 ?
C1 N1 C3 109.0(3) . . ?
C1 N1 H1A 113.9 . . ?
C3 N1 H1A 108.7 . . ?
C1 N1 H1B 109.0 . . ?
C3 N1 H1B 112.2 . . ?
H1A N1 H1B 104.2 . . ?
O7 N2 O5 122.8(3) . . ?
O7 N2 O6 121.4(3) . . ?
O5 N2 O6 115.8(3) . . ?
C5 N3 C6 112.5(3) . . ?
C5 N3 C39 122.4(3) . . ?
C6 N3 C39 123.7(3) . . ?
C5 N4 C9 122.0(3) . . ?
C5 N4 C7 113.0(3) . . ?
C9 N4 C7 124.9(3) . . ?
C8 N5 C10 122.2(3) . . ?
C8 N5 C7 113.1(3) . . ?
C10 N5 C7 123.9(3) . . ?
C8 N6 C40 123.0(3) . . ?
C8 N6 C6 112.1(3) . . ?
C40 N6 C6 124.1(3) . . ?
C11 N7 C12 112.1(3) . . ?
C11 N7 C9 122.3(3) . . ?
C12 N7 C9 122.9(3) . . ?
C11 N8 C15 123.3(3) . . ?
C11 N8 C13 112.4(3) . . ?
C15 N8 C13 124.2(3) . . ?
C14 N9 C13 111.9(3) . . ?
C14 N9 C16 123.2(4) . . ?
C13 N9 C16 123.3(3) . . ?
C14 N10 C10 124.0(3) . . ?
C14 N10 C12 111.7(3) . . ?
C10 N10 C12 123.3(3) . . ?
C17 N11 C15 122.6(3) . . ?
C17 N11 C18 113.3(3) . . ?
C15 N11 C18 123.4(3) . . ?
C17 N12 C21 123.2(3) . . ?
C17 N12 C19 112.6(3) . . ?
C21 N12 C19 124.2(3) . . ?
C20 N13 C22 121.2(3) . . ?
C20 N13 C19 111.9(3) . . ?
C22 N13 C19 124.3(3) . . ?
C20 N14 C18 112.6(3) . . ?
C20 N14 C16 122.7(4) . . ?
C18 N14 C16 124.6(3) . . ?
C23 N15 C21 123.1(3) . . ?
C23 N15 C24 112.8(3) . . ?
C21 N15 C24 123.5(3) . . ?
C23 N16 C25 112.7(3) . . ?
C23 N16 C27 121.4(3) . . ?
C25 N16 C27 122.2(3) . . ?
C26 N17 C28 123.7(3) . . ?
C26 N17 C25 112.7(3) . . ?
C28 N17 C25 123.5(3) . . ?
C26 N18 C22 123.3(3) . . ?
C26 N18 C24 112.9(3) . . ?
C22 N18 C24 122.5(3) . . ?
C29 N19 C27 121.9(3) . . ?
C29 N19 C30 112.9(3) . . ?
C27 N19 C30 125.3(3) . . ?
C29 N20 C31 112.6(3) . . ?
C29 N20 C33 120.2(3) . . ?
C31 N20 C33 123.4(3) . . ?
C32 N21 C34 121.9(3) . . ?
C32 N21 C31 112.9(3) . . ?
C34 N21 C31 124.6(3) . . ?
C32 N22 C30 112.0(3) . . ?
C32 N22 C28 121.2(3) . . ?
C30 N22 C28 123.3(3) . . ?
C35 N23 C33 123.4(3) . . ?
C35 N23 C36 112.4(3) . . ?
C33 N23 C36 124.1(3) . . ?
C35 N24 C39 122.2(3) . . ?
C35 N24 C37 112.5(3) . . ?
C39 N24 C37 123.6(3) . . ?
C38 N25 C40 123.3(3) . . ?
C38 N25 C37 111.4(3) . . ?
C40 N25 C37 124.2(3) . . ?
C38 N26 C34 123.0(3) . . ?
C38 N26 C36 110.5(3) . . ?
C34 N26 C36 121.6(3) . . ?
O27 N27 O26 120.3(4) . . ?
O27 N27 O28 121.5(4) . . ?
O26 N27 O28 118.2(4) . . ?
O31 N28 O30 122.7(5) . . ?
O31 N28 O29 120.3(4) . . ?
O30 N28 O29 117.0(4) . . ?
N1 C1 C2 115.3(3) . . ?
N1 C1 H1C 108.4 . . ?
C2 C1 H1C 108.4 . . ?
N1 C1 H1D 108.4 . . ?
C2 C1 H1D 108.4 . . ?
H1C C1 H1D 107.5 . . ?
O2 C2 O1 126.3(4) . . ?
O2 C2 C1 113.8(3) . . ?
O1 C2 C1 119.8(3) . . ?
N1 C3 C4 113.7(3) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O3 C4 O4 125.8(4) . . ?
O3 C4 C3 123.9(4) . . ?
O4 C4 C3 110.3(4) . . ?
O14 C5 N3 126.4(4) . . ?
O14 C5 N4 125.2(4) . . ?
N3 C5 N4 108.4(3) . . ?
N3 C6 N6 113.8(3) . . ?
N3 C6 C7 104.0(3) . . ?
N6 C6 C7 103.3(3) . . ?
N3 C6 H6 111.7 . . ?
N6 C6 H6 111.7 . . ?
C7 C6 H6 111.7 . . ?
N5 C7 N4 114.7(3) . . ?
N5 C7 C6 103.2(3) . . ?
N4 C7 C6 102.0(3) . . ?
N5 C7 H7 112.0 . . ?
N4 C7 H7 112.0 . . ?
C6 C7 H7 112.0 . . ?
O15 C8 N5 126.9(4) . . ?
O15 C8 N6 124.8(4) . . ?
N5 C8 N6 108.3(3) . . ?
N4 C9 N7 113.1(3) . . ?
N4 C9 H9C 109.0 . . ?
N7 C9 H9C 109.0 . . ?
N4 C9 H9D 109.0 . . ?
N7 C9 H9D 109.0 . . ?
H9C C9 H9D 107.8 . . ?
N10 C10 N5 113.8(3) . . ?
N10 C10 H10C 108.8 . . ?
N5 C10 H10C 108.8 . . ?
N10 C10 H10D 108.8 . . ?
N5 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
O16 C11 N8 125.4(4) . . ?
O16 C11 N7 125.3(4) . . ?
N8 C11 N7 109.3(3) . . ?
N7 C12 N10 113.7(3) . . ?
N7 C12 C13 104.0(3) . . ?
N10 C12 C13 103.1(3) . . ?
N7 C12 H12 111.8 . . ?
N10 C12 H12 111.8 . . ?
C13 C12 H12 111.8 . . ?
N9 C13 N8 114.9(3) . . ?
N9 C13 C12 103.5(3) . . ?
N8 C13 C12 102.1(3) . . ?
N9 C13 H13 111.9 . . ?
N8 C13 H13 111.9 . . ?
C12 C13 H13 111.9 . . ?
O17 C14 N10 125.3(4) . . ?
O17 C14 N9 125.4(4) . . ?
N10 C14 N9 109.3(4) . . ?
N8 C15 N11 114.1(3) . . ?
N8 C15 H15A 108.7 . . ?
N11 C15 H15A 108.7 . . ?
N8 C15 H15B 108.7 . . ?
N11 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N9 C16 N14 113.2(3) . . ?
N9 C16 H16A 108.9 . . ?
N14 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N14 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
O18 C17 N11 126.4(4) . . ?
O18 C17 N12 125.4(3) . . ?
N11 C17 N12 108.2(3) . . ?
N14 C18 N11 115.8(3) . . ?
N14 C18 C19 103.0(3) . . ?
N11 C18 C19 102.2(3) . . ?
N14 C18 H18 111.7 . . ?
N11 C18 H18 111.7 . . ?
C19 C18 H18 111.7 . . ?
N13 C19 N12 114.9(3) . . ?
N13 C19 C18 103.2(3) . . ?
N12 C19 C18 103.3(3) . . ?
N13 C19 H19 111.6 . . ?
N12 C19 H19 111.6 . . ?
C18 C19 H19 111.6 . . ?
O19 C20 N13 125.5(4) . . ?
O19 C20 N14 125.5(4) . . ?
N13 C20 N14 108.9(4) . . ?
N15 C21 N12 114.5(3) . . ?
N15 C21 H21A 108.6 . . ?
N12 C21 H21A 108.6 . . ?
N15 C21 H21B 108.6 . . ?
N12 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N13 C22 N18 114.1(3) . . ?
N13 C22 H22A 108.7 . . ?
N18 C22 H22A 108.7 . . ?
N13 C22 H22B 108.7 . . ?
N18 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O20 C23 N15 126.2(4) . . ?
O20 C23 N16 125.5(4) . . ?
N15 C23 N16 108.3(3) . . ?
N18 C24 N15 114.3(3) . . ?
N18 C24 C25 102.4(3) . . ?
N15 C24 C25 103.2(3) . . ?
N18 C24 H24 112.1 . . ?
N15 C24 H24 112.1 . . ?
C25 C24 H24 112.1 . . ?
N17 C25 N16 113.6(3) . . ?
N17 C25 C24 103.6(3) . . ?
N16 C25 C24 102.7(3) . . ?
N17 C25 H25 112.1 . . ?
N16 C25 H25 112.1 . . ?
C24 C25 H25 112.1 . . ?
O21 C26 N17 125.5(4) . . ?
O21 C26 N18 126.4(4) . . ?
N17 C26 N18 108.1(3) . . ?
N19 C27 N16 113.0(3) . . ?
N19 C27 H27A 109.0 . . ?
N16 C27 H27A 109.0 . . ?
N19 C27 H27B 109.0 . . ?
N16 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N17 C28 N22 115.2(3) . . ?
N17 C28 H28A 108.5 . . ?
N22 C28 H28A 108.5 . . ?
N17 C28 H28B 108.5 . . ?
N22 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O22 C29 N20 127.0(4) . . ?
O22 C29 N19 125.4(4) . . ?
N20 C29 N19 107.7(3) . . ?
N19 C30 N22 115.0(3) . . ?
N19 C30 C31 102.8(3) . . ?
N22 C30 C31 103.6(3) . . ?
N19 C30 H30 111.6 . . ?
N22 C30 H30 111.6 . . ?
C31 C30 H30 111.6 . . ?
N20 C31 N21 115.0(3) . . ?
N20 C31 C30 103.2(3) . . ?
N21 C31 C30 102.8(3) . . ?
N20 C31 H31 111.7 . . ?
N21 C31 H31 111.7 . . ?
C30 C31 H31 111.7 . . ?
O23 C32 N22 126.8(4) . . ?
O23 C32 N21 125.1(4) . . ?
N22 C32 N21 107.9(3) . . ?
N23 C33 N20 113.9(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 . . ?
N26 C34 N21 114.0(3) . . ?
N26 C34 H34C 108.8 . . ?
N21 C34 H34C 108.8 . . ?
N26 C34 H34D 108.8 . . ?
N21 C34 H34D 108.8 . . ?
H34C C34 H34D 107.7 . . ?
O24 C35 N24 125.6(4) . . ?
O24 C35 N23 125.9(4) . . ?
N24 C35 N23 108.5(3) . . ?
N23 C36 N26 115.0(3) . . ?
N23 C36 C37 103.5(3) . . ?
N26 C36 C37 103.8(3) . . ?
N23 C36 H36 111.4 . . ?
N26 C36 H36 111.4 . . ?
C37 C36 H36 111.4 . . ?
N24 C37 N25 114.9(3) . . ?
N24 C37 C36 102.9(3) . . ?
N25 C37 C36 103.4(3) . . ?
N24 C37 H37 111.6 . . ?
N25 C37 H37 111.6 . . ?
C36 C37 H37 111.6 . . ?
O25 C38 N25 125.2(4) . . ?
O25 C38 N26 124.9(4) . . ?
N25 C38 N26 109.8(3) . . ?
N3 C39 N24 113.4(3) . . ?
N3 C39 H39C 108.9 . . ?
N24 C39 H39C 108.9 . . ?
N3 C39 H39D 108.9 . . ?
N24 C39 H39D 108.9 . . ?
H39C C39 H39D 107.7 . . ?
N25 C40 N6 114.6(3) . . ?
N25 C40 H40C 108.6 . . ?
N6 C40 H40C 108.6 . . ?
N25 C40 H40D 108.6 . . ?
N6 C40 H40D 108.6 . . ?
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
Er O12 2.334(3) . ?
Er O11 2.352(3) . ?
Er O13 2.363(3) . ?
Er O10 2.368(3) . ?
Er O9 2.381(3) . ?
Er O1 2.406(2) . ?
Er O8 2.421(3) . ?
Er O6 2.515(3) . ?
Er O5 2.522(3) . ?
O1 C2 1.254(5) . ?
O2 C2 1.250(5) . ?
O3 C4 1.189(5) . ?
O4 C4 1.310(5) . ?
O4 H4 0.9668 . ?
O5 N2 1.262(4) . ?
O6 N2 1.276(4) . ?
O7 N2 1.221(4) . ?
O8 H8A 0.9147 . ?
O8 H8B 0.9434 . ?
O9 H9A 0.8529 . ?
O9 H9B 0.8720 . ?
O10 H10A 0.7983 . ?
O10 H10B 0.8737 . ?
O11 H11A 0.8418 . ?
O11 H11B 0.9015 . ?
O12 H12A 0.9714 . ?
O12 H12B 0.7960 . ?
O13 H13A 0.8493 . ?
O13 H13B 0.8373 . ?
O14 C5 1.228(5) . ?
O15 C8 1.217(5) . ?
O16 C11 1.241(5) . ?
O17 C14 1.235(5) . ?
O18 C17 1.233(5) . ?
O19 C20 1.235(5) . ?
O20 C23 1.224(5) . ?
O21 C26 1.223(5) . ?
O22 C29 1.226(5) . ?
O23 C32 1.221(4) . ?
O24 C35 1.228(4) . ?
O25 C38 1.235(5) . ?
O26 N27 1.258(4) . ?
O27 N27 1.224(5) . ?
O28 N27 1.262(4) . ?
O29 N28 1.268(5) . ?
O30 N28 1.228(5) . ?
O31 N28 1.220(5) . ?
O32 H32A 0.8237 . ?
O32 H32B 0.9390 . ?
O33 H33A 0.9605 . ?
O33 H33B 0.9344 . ?
O34 H34A 0.9504 . ?
O34 H34B 0.7366 . ?
O35 H35A 0.8676 . ?
O35 H35B 0.8843 . ?
O36 H36A 0.8871 . ?
O36 H36B 0.9509 . ?
O37 H37A 0.9883 . ?
O37 H37B 0.8794 . ?
O38 H38A 0.9879 . ?
O38 H38B 0.8623 . ?
O39 H39A 0.8891 . ?
O39 H39B 0.9109 . ?
O40 H40A 0.9477 . ?
O40 H40B 0.8977 . ?
O42 O49 1.797(16) . ?
O44 O47 1.493(11) . ?
O44 O48 1.778(13) . ?
O47 O47 1.606(16) 3_665 ?
N1 C1 1.481(5) . ?
N1 C3 1.483(5) . ?
N1 H1A 0.8188 . ?
N1 H1B 0.9318 . ?
N3 C5 1.363(5) . ?
N3 C6 1.437(5) . ?
N3 C39 1.442(5) . ?
N4 C5 1.364(5) . ?
N4 C9 1.446(5) . ?
N4 C7 1.454(5) . ?
N5 C8 1.361(5) . ?
N5 C10 1.446(5) . ?
N5 C7 1.448(5) . ?
N6 C8 1.384(5) . ?
N6 C40 1.445(5) . ?
N6 C6 1.454(5) . ?
N7 C11 1.353(5) . ?
N7 C12 1.435(5) . ?
N7 C9 1.460(5) . ?
N8 C11 1.348(5) . ?
N8 C15 1.442(5) . ?
N8 C13 1.458(5) . ?
N9 C14 1.366(5) . ?
N9 C13 1.446(5) . ?
N9 C16 1.448(5) . ?
N10 C14 1.357(5) . ?
N10 C10 1.436(5) . ?
N10 C12 1.463(5) . ?
N11 C17 1.359(5) . ?
N11 C15 1.456(5) . ?
N11 C18 1.456(5) . ?
N12 C17 1.366(5) . ?
N12 C21 1.442(5) . ?
N12 C19 1.449(5) . ?
N13 C20 1.362(5) . ?
N13 C22 1.435(5) . ?
N13 C19 1.448(5) . ?
N14 C20 1.366(5) . ?
N14 C18 1.436(5) . ?
N14 C16 1.452(5) . ?
N15 C23 1.362(5) . ?
N15 C21 1.438(5) . ?
N15 C24 1.450(5) . ?
N16 C23 1.372(5) . ?
N16 C25 1.454(5) . ?
N16 C27 1.461(5) . ?
N17 C26 1.363(5) . ?
N17 C28 1.431(5) . ?
N17 C25 1.443(5) . ?
N18 C26 1.375(5) . ?
N18 C22 1.443(5) . ?
N18 C24 1.448(5) . ?
N19 C29 1.377(5) . ?
N19 C27 1.441(5) . ?
N19 C30 1.448(5) . ?
N20 C29 1.366(5) . ?
N20 C31 1.446(5) . ?
N20 C33 1.453(5) . ?
N21 C32 1.377(5) . ?
N21 C34 1.442(5) . ?
N21 C31 1.451(5) . ?
N22 C32 1.377(5) . ?
N22 C30 1.454(5) . ?
N22 C28 1.455(5) . ?
N23 C35 1.362(5) . ?
N23 C33 1.441(5) . ?
N23 C36 1.447(5) . ?
N24 C35 1.359(5) . ?
N24 C39 1.444(5) . ?
N24 C37 1.454(5) . ?
N25 C38 1.355(5) . ?
N25 C40 1.442(5) . ?
N25 C37 1.461(5) . ?
N26 C38 1.372(5) . ?
N26 C34 1.441(5) . ?
N26 C36 1.459(5) . ?
C1 C2 1.513(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C3 C4 1.499(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.561(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 1.549(6) . ?
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 1.562(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 1.561(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 1.556(5) . ?
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 1.543(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 0.82 2.10 2.864(4) 155.1 .
N1 H1B O18 0.93 2.12 2.983(4) 152.7 .
O4 H4 O32 0.97 1.67 2.610(4) 162.2 .
O8 H8A O21 0.91 1.84 2.745(4) 170.7 4_675
O8 H8B O45 0.94 1.88 2.808(9) 167.4 .
O9 H9A O23 0.85 1.99 2.765(4) 150.7 4_675
O9 H9B O33 0.87 1.85 2.712(4) 167.9 .
O10 H10A O18 0.80 2.08 2.852(4) 163.2 .
O10 H10B O26 0.87 1.85 2.709(4) 167.3 .
O11 H11A O34 0.84 1.96 2.775(4) 161.7 .
O11 H11B O35 0.90 1.86 2.756(4) 171.5 .
O12 H12A O2 0.97 1.63 2.574(4) 163.3 .
O12 H12B O46 0.80 2.34 3.072(11) 154.4 .
O13 H13A O16 0.85 1.90 2.746(4) 176.4 .
O13 H13B O36 0.84 1.97 2.799(4) 171.7 .
O32 H32A O17 0.82 1.99 2.787(4) 161.7 .
O32 H32B O19 0.94 1.95 2.774(5) 145.4 .
O33 H33A O25 0.96 1.88 2.830(4) 167.3 4_675
O33 H33B O32 0.93 1.87 2.797(5) 169.0 4_675
O34 H34A O20 0.95 2.25 2.861(4) 121.0 .
O34 H34B O30 0.74 2.28 3.003(5) 166.8 .
O35 H35A O41 0.87 1.94 2.795(5) 170.5 .
O35 H35B O28 0.88 1.88 2.719(4) 157.4 2_545
O36 H36A O38 0.89 1.92 2.761(4) 156.8 .
O36 H36B O39 0.95 1.80 2.746(4) 173.3 .
O37 H37A O6 0.99 1.87 2.847(4) 169.9 .
O37 H37B O41 0.88 2.05 2.924(5) 173.1 .
O38 H38A O25 0.99 1.84 2.824(4) 170.9 4_675
O38 H38B O29 0.86 2.07 2.911(5) 163.7 4_575
O39 H39A O31 0.89 2.18 3.055(6) 169.9 2_455
O39 H39B O37 0.91 1.85 2.745(4) 165.5 1_455
O40 H40A O14 0.95 1.88 2.825(5) 177.8 .
O40 H40B O43 0.90 1.85 2.722(8) 163.1 .
