#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316650.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_4316650
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 Dy N28 O45'
_chemical_formula_weight         1838.84
_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                 93.535(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9880(4)
_cell_length_b                   19.7576(6)
_cell_length_c                   27.1744(8)
_cell_measurement_reflns_used    184214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.95
_cell_volume                     6960.0(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 four ω scans with 2° steps (433 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0618
_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            184214
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.152
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13170
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0438
_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)+(0.0625P)²+6.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                10054
_reflns_number_total             13170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101396a_si_001_05.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316650
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
Dy Dy 0.020470(16) 0.742533(9) 0.135470(7) 0.02324(8) Uani 1 1 d . . .
O1 O -0.0922(2) 0.70232(14) 0.19715(11) 0.0282(7) Uani 1 1 d . . .
O2 O -0.1442(4) 0.5999(2) 0.17383(16) 0.0769(15) Uani 1 1 d U . .
O3 O -0.2605(3) 0.7956(2) 0.34918(16) 0.0658(13) Uani 1 1 d . . .
O4 O -0.3923(3) 0.7355(2) 0.37341(16) 0.0632(13) Uani 1 1 d . . .
H4 H -0.3965 0.7756 0.3933 0.076 Uiso 1 1 d R . .
O5 O 0.0986(2) 0.85699(15) 0.11769(11) 0.0294(7) Uani 1 1 d . . .
O6 O 0.2068(2) 0.78073(16) 0.14350(11) 0.0311(7) Uani 1 1 d . . .
O7 O 0.2631(3) 0.88029(17) 0.12358(12) 0.0379(8) Uani 1 1 d . . .
O8 O 0.1277(3) 0.68326(16) 0.07864(12) 0.0408(9) Uani 1 1 d . . .
H8A H 0.1737 0.7098 0.0614 0.049 Uiso 1 1 d R . .
H8B H 0.1301 0.6425 0.0738 0.049 Uiso 1 1 d R . .
O9 O -0.0331(2) 0.78238(16) 0.05462(11) 0.0332(7) Uani 1 1 d . . .
H9A H -0.0197 0.8202 0.0385 0.040 Uiso 1 1 d R . .
H9B H -0.0539 0.7531 0.0324 0.040 Uiso 1 1 d R . .
O10 O 0.0549(2) 0.79452(15) 0.21436(11) 0.0316(7) Uani 1 1 d . . .
H10A H 0.0229 0.7823 0.2396 0.038 Uiso 1 1 d R . .
H10B H 0.0940 0.8269 0.2230 0.038 Uiso 1 1 d R . .
O11 O 0.1083(3) 0.65336(16) 0.17809(12) 0.0386(8) Uani 1 1 d . . .
H11A H 0.0945 0.6388 0.2062 0.046 Uiso 1 1 d R . .
H11B H 0.1480 0.6239 0.1663 0.046 Uiso 1 1 d R . .
O12 O -0.0851(3) 0.65827(15) 0.09556(12) 0.0381(8) Uani 1 1 d . . .
H12A H -0.0920 0.6347 0.1205 0.046 Uiso 1 1 d R . .
H12B H -0.0644 0.6343 0.0715 0.046 Uiso 1 1 d R . .
O13 O -0.1185(2) 0.82124(15) 0.14040(11) 0.0308(7) Uani 1 1 d . . .
H13A H -0.1436 0.8245 0.1707 0.037 Uiso 1 1 d R . .
H13B H -0.1727 0.8207 0.1198 0.037 Uiso 1 1 d R . .
O14 O -0.4011(2) 0.73520(15) 0.19940(12) 0.0335(7) Uani 1 1 d . . .
O15 O -0.6195(2) 0.85036(15) 0.36497(11) 0.0324(7) Uani 1 1 d . . .
O16 O -0.1962(2) 0.83121(14) 0.23157(11) 0.0270(7) Uani 1 1 d . . .
O17 O -0.4234(3) 0.95940(16) 0.39613(12) 0.0376(8) Uani 1 1 d . . .
O18 O -0.0211(2) 0.77069(15) 0.30900(11) 0.0279(7) Uani 1 1 d . . .
O19 O -0.2485(3) 0.88796(17) 0.47332(12) 0.0377(8) Uani 1 1 d . . .
O20 O -0.0700(2) 0.62230(15) 0.35068(11) 0.0298(7) Uani 1 1 d . . .
O21 O -0.2822(2) 0.72124(16) 0.52291(12) 0.0338(7) Uani 1 1 d . . .
O22 O -0.2624(2) 0.51040(15) 0.31750(11) 0.0280(7) Uani 1 1 d . . .
O23 O -0.4951(2) 0.61079(15) 0.49329(11) 0.0288(7) Uani 1 1 d . . .
O24 O -0.4436(2) 0.56798(14) 0.23585(11) 0.0285(7) Uani 1 1 d . . .
O25 O -0.6660(2) 0.68183(14) 0.41177(11) 0.0283(7) Uani 1 1 d . . .
O26 O 0.1845(3) 0.90100(16) 0.22905(12) 0.0376(8) Uani 1 1 d . . .
O27 O 0.1598(3) 0.9052(2) 0.30705(14) 0.0512(10) Uani 1 1 d . . .
O28 O 0.2373(3) 0.98791(16) 0.27156(14) 0.0451(9) Uani 1 1 d . . .
O29 O 0.0937(3) 0.5119(2) 0.42654(16) 0.0638(12) Uani 1 1 d . . .
O30 O 0.1585(3) 0.56959(19) 0.36994(15) 0.0501(10) Uani 1 1 d . . .
O31 O 0.0671(3) 0.4820(2) 0.35070(19) 0.0738(15) Uani 1 1 d . . .
O32 O -0.4313(3) 0.83007(17) 0.43687(13) 0.0443(9) Uani 1 1 d . . .
H32A H -0.4378 0.8651 0.4205 0.053 Uiso 1 1 d R . .
H32B H -0.3762 0.8382 0.4599 0.053 Uiso 1 1 d R . .
O33 O -0.1164(3) 0.71041(17) -0.02362(13) 0.0461(9) Uani 1 1 d . . .
H33A H -0.1343 0.7418 -0.0497 0.055 Uiso 1 1 d R . .
H33B H -0.0515 0.6977 -0.0333 0.055 Uiso 1 1 d R . .
O34 O 0.0654(3) 0.6128(3) 0.27182(14) 0.0750(15) Uani 1 1 d . . .
H34A H 0.0349 0.6477 0.2901 0.090 Uiso 1 1 d R . .
H34B H 0.0962 0.6008 0.2937 0.090 Uiso 1 1 d R . .
O35 O 0.2418(3) 0.56133(19) 0.14373(14) 0.0546(10) Uani 1 1 d . . .
H35A H 0.3005 0.5696 0.1315 0.066 Uiso 1 1 d R . .
H35B H 0.2607 0.5325 0.1674 0.066 Uiso 1 1 d R . .
O36 O -0.2918(3) 0.83330(18) 0.07491(13) 0.0446(9) Uani 1 1 d . . .
H36A H -0.2838 0.8572 0.0478 0.054 Uiso 1 1 d R . .
H36B H -0.3603 0.8444 0.0821 0.054 Uiso 1 1 d R . .
O37 O 0.4057(3) 0.74575(19) 0.11201(15) 0.0564(11) Uani 1 1 d . . .
H37A H 0.3341 0.7545 0.1204 0.068 Uiso 1 1 d R . .
H37B H 0.4116 0.7014 0.1102 0.068 Uiso 1 1 d R . .
O38 O -0.2956(3) 0.87839(18) -0.02083(12) 0.0404(8) Uani 1 1 d . . .
H38A H -0.2549 0.8534 -0.0444 0.049 Uiso 1 1 d R . .
H38B H -0.3348 0.9045 -0.0391 0.049 Uiso 1 1 d R . .
O39 O -0.4946(3) 0.86186(19) 0.08865(13) 0.0452(9) Uani 1 1 d . . .
H39A H -0.5235 0.8969 0.1030 0.054 Uiso 1 1 d R . .
H39B H -0.5222 0.8237 0.1014 0.054 Uiso 1 1 d R . .
O40 O -0.3981(5) 0.6392(3) 0.1217(2) 0.111(2) Uani 1 1 d U . .
H40A H -0.4025 0.6742 0.1453 0.133 Uiso 1 1 d R . .
H40B H -0.3618 0.6640 0.1012 0.133 Uiso 1 1 d R . .
O41 O 0.4184(5) 0.5966(3) 0.0965(2) 0.1055(19) Uani 1 1 d . . .
O42 O 0.2256(5) 0.8874(4) 0.4251(3) 0.144(3) Uani 1 1 d U . .
O43 O -0.3093(5) 0.6995(3) 0.0402(3) 0.125(2) Uani 1 1 d U . .
O44 O 0.3650(8) 0.4967(5) 0.0284(3) 0.081(3) Uani 0.50 1 d PU . .
O45 O 0.1298(10) 0.5525(5) 0.0496(4) 0.101(3) Uani 0.50 1 d PU . .
O46 O -0.0587(9) 0.5463(5) 0.0277(3) 0.084(3) Uani 0.50 1 d PU . .
O47 O 0.4886(12) 0.5477(8) 0.0373(6) 0.137(5) Uani 0.50 1 d PU . .
N1 N -0.2182(3) 0.70213(17) 0.27672(13) 0.0260(8) Uani 1 1 d . . .
H1A H -0.2307 0.7408 0.2597 0.031 Uiso 1 1 d R . .
H1B H -0.1543 0.7138 0.2922 0.031 Uiso 1 1 d R . .
N2 N 0.1916(3) 0.84100(19) 0.12811(13) 0.0277(8) Uani 1 1 d . . .
N3 N -0.5659(3) 0.73903(17) 0.22689(14) 0.0284(8) Uani 1 1 d . . .
N4 N -0.4816(3) 0.83489(18) 0.21922(14) 0.0277(8) Uani 1 1 d . . .
N5 N -0.5687(3) 0.88222(18) 0.28849(14) 0.0283(8) Uani 1 1 d . . .
N6 N -0.6544(3) 0.78562(17) 0.29536(13) 0.0252(8) Uani 1 1 d . . .
N7 N -0.3326(3) 0.90150(17) 0.24669(13) 0.0245(8) Uani 1 1 d . . .
N8 N -0.1814(3) 0.92099(17) 0.28619(13) 0.0253(8) Uani 1 1 d . . .
N9 N -0.2741(3) 0.96605(17) 0.35475(13) 0.0262(8) Uani 1 1 d . . .
N10 N -0.4238(3) 0.95438(19) 0.31203(14) 0.0301(9) Uani 1 1 d . . .
N11 N -0.0545(3) 0.87368(17) 0.34552(13) 0.0244(8) Uani 1 1 d . . .
N12 N 0.0057(3) 0.78968(17) 0.39262(13) 0.0253(8) Uani 1 1 d . . .
N13 N -0.0969(3) 0.83360(18) 0.45805(13) 0.0278(8) Uani 1 1 d . . .
N14 N -0.1417(3) 0.92425(18) 0.41384(13) 0.0283(8) Uani 1 1 d . . .
N15 N -0.0253(3) 0.67715(17) 0.42413(12) 0.0241(8) Uani 1 1 d . . .
N16 N -0.1207(3) 0.58467(17) 0.42591(13) 0.0241(8) Uani 1 1 d . . .
N17 N -0.2036(3) 0.62402(17) 0.49815(13) 0.0249(8) Uani 1 1 d . . .
N18 N -0.1212(3) 0.72128(18) 0.49125(13) 0.0263(8) Uani 1 1 d . . .
N19 N -0.2583(3) 0.50573(18) 0.40270(13) 0.0250(8) Uani 1 1 d . . .
N20 N -0.4093(3) 0.49664(17) 0.36067(12) 0.0220(8) Uani 1 1 d . . .
N21 N -0.5023(3) 0.52914(17) 0.43286(13) 0.0228(8) Uani 1 1 d . . .
N22 N -0.3496(3) 0.55361(17) 0.47076(13) 0.0232(8) Uani 1 1 d . . .
N23 N -0.5409(3) 0.53468(17) 0.30017(13) 0.0243(8) Uani 1 1 d . . .
N24 N -0.5888(3) 0.62588(17) 0.25718(13) 0.0248(8) Uani 1 1 d . . .
N25 N -0.6774(3) 0.67163(17) 0.32712(13) 0.0237(8) Uani 1 1 d . . .
N26 N -0.6171(3) 0.58431(17) 0.37169(13) 0.0230(8) Uani 1 1 d . . .
N27 N 0.1934(3) 0.9317(2) 0.26976(15) 0.0325(9) Uani 1 1 d . . .
N28 N 0.1071(3) 0.5203(2) 0.38125(16) 0.0360(10) Uani 1 1 d . . .
C1 C -0.2093(4) 0.6412(2) 0.24517(16) 0.0288(10) Uani 1 1 d . . .
H1C H -0.2781 0.6275 0.2332 0.035 Uiso 1 1 calc R . .
H1D H -0.1803 0.6047 0.2655 0.035 Uiso 1 1 calc R . .
C2 C -0.1443(4) 0.6499(2) 0.20143(18) 0.0354(12) Uani 1 1 d . . .
C3 C -0.2989(4) 0.6897(2) 0.31148(17) 0.0317(11) Uani 1 1 d . . .
H3A H -0.2815 0.6491 0.3303 0.038 Uiso 1 1 calc R . .
H3B H -0.3638 0.6815 0.2928 0.038 Uiso 1 1 calc R . .
C4 C -0.3133(4) 0.7471(2) 0.34672(18) 0.0307(10) Uani 1 1 d . . .
C5 C -0.4758(4) 0.7664(2) 0.21370(16) 0.0271(10) Uani 1 1 d . . .
C6 C -0.6376(3) 0.7890(2) 0.24302(16) 0.0244(9) Uani 1 1 d . . .
H6 H -0.7027 0.7887 0.2227 0.029 Uiso 1 1 calc R . .
C7 C -0.5781(3) 0.8570(2) 0.23816(16) 0.0266(10) Uani 1 1 d . . .
H7 H -0.6153 0.8887 0.2157 0.032 Uiso 1 1 calc R . .
C8 C -0.6144(3) 0.8401(2) 0.32091(17) 0.0271(10) Uani 1 1 d . . .
C9 C -0.4004(3) 0.8801(2) 0.20526(16) 0.0250(9) Uani 1 1 d . . .
H9C H -0.3599 0.8574 0.1814 0.030 Uiso 1 1 calc R . .
H9D H -0.4315 0.9198 0.1894 0.030 Uiso 1 1 calc R . .
C10 C -0.5336(3) 0.9496(2) 0.30216(18) 0.0289(10) Uani 1 1 d . . .
H10C H -0.5543 0.9807 0.2757 0.035 Uiso 1 1 calc R . .
H10D H -0.5674 0.9638 0.3313 0.035 Uiso 1 1 calc R . .
C11 C -0.2334(3) 0.8803(2) 0.25357(16) 0.0260(10) Uani 1 1 d . . .
C12 C -0.3503(3) 0.9625(2) 0.27400(16) 0.0254(9) Uani 1 1 d . . .
H12 H -0.3682 1.0008 0.2522 0.031 Uiso 1 1 calc R . .
C13 C -0.2464(3) 0.9739(2) 0.30408(16) 0.0259(10) Uani 1 1 d . . .
H13 H -0.2181 1.0189 0.2982 0.031 Uiso 1 1 calc R . .
C14 C -0.3779(4) 0.9600(2) 0.35781(17) 0.0289(10) Uani 1 1 d . . .
C15 C -0.0744(3) 0.9121(2) 0.30052(16) 0.0263(10) Uani 1 1 d . . .
H15A H -0.0427 0.9563 0.3047 0.032 Uiso 1 1 calc R . .
H15B H -0.0415 0.8893 0.2740 0.032 Uiso 1 1 calc R . .
C16 C -0.2036(4) 0.9814(2) 0.39651(17) 0.0308(10) Uani 1 1 d . . .
H16A H -0.2429 0.9978 0.4233 0.037 Uiso 1 1 calc R . .
H16B H -0.1580 1.0176 0.3874 0.037 Uiso 1 1 calc R . .
C17 C -0.0235(3) 0.8078(2) 0.34547(16) 0.0237(9) Uani 1 1 d . . .
C18 C -0.0450(3) 0.9043(2) 0.39438(16) 0.0269(10) Uani 1 1 d . . .
H18 H 0.0055 0.9412 0.3962 0.032 Uiso 1 1 calc R . .
C19 C -0.0099(3) 0.8437(2) 0.42793(16) 0.0272(10) Uani 1 1 d . . .
H19 H 0.0534 0.8540 0.4480 0.033 Uiso 1 1 calc R . .
C20 C -0.1702(4) 0.8819(2) 0.45031(16) 0.0290(10) Uani 1 1 d . . .
C21 C 0.0479(3) 0.7245(2) 0.40554(16) 0.0250(9) Uani 1 1 d . . .
H21A H 0.1040 0.7306 0.4304 0.030 Uiso 1 1 calc R . .
H21B H 0.0766 0.7050 0.3766 0.030 Uiso 1 1 calc R . .
C22 C -0.0932(4) 0.7907(2) 0.50138(16) 0.0296(10) Uani 1 1 d . . .
H22A H -0.0238 0.7919 0.5168 0.036 Uiso 1 1 calc R . .
H22B H -0.1394 0.8091 0.5247 0.036 Uiso 1 1 calc R . .
C23 C -0.0715(3) 0.6274(2) 0.39565(16) 0.0230(9) Uani 1 1 d . . .
C24 C -0.0471(3) 0.6719(2) 0.47550(15) 0.0233(9) Uani 1 1 d . . .
H24 H 0.0161 0.6713 0.4972 0.028 Uiso 1 1 calc R . .
C25 C -0.1081(3) 0.6041(2) 0.47776(15) 0.0220(9) Uani 1 1 d . . .
H25 H -0.0708 0.5699 0.4979 0.026 Uiso 1 1 calc R . .
C26 C -0.2096(3) 0.6922(2) 0.50570(15) 0.0256(10) Uani 1 1 d . . .
C27 C -0.1490(3) 0.5161(2) 0.41081(17) 0.0247(9) Uani 1 1 d . . .
H27A H -0.1161 0.5055 0.3807 0.030 Uiso 1 1 calc R . .
H27B H -0.1225 0.4848 0.4360 0.030 Uiso 1 1 calc R . .
C28 C -0.2813(3) 0.5765(2) 0.51150(16) 0.0253(9) Uani 1 1 d . . .
H28A H -0.3224 0.5974 0.5359 0.030 Uiso 1 1 calc R . .
H28B H -0.2473 0.5374 0.5267 0.030 Uiso 1 1 calc R . .
C29 C -0.3054(3) 0.5051(2) 0.35639(16) 0.0240(9) Uani 1 1 d . . .
C30 C -0.3288(3) 0.4942(2) 0.44095(15) 0.0218(9) Uani 1 1 d . . .
H30 H -0.3079 0.4552 0.4615 0.026 Uiso 1 1 calc R . .
C31 C -0.4328(3) 0.4813(2) 0.41110(15) 0.0219(9) Uani 1 1 d . . .
H31 H -0.4562 0.4345 0.4145 0.026 Uiso 1 1 calc R . .
C32 C -0.4528(3) 0.5698(2) 0.46784(15) 0.0236(9) Uani 1 1 d . . .
C33 C -0.4768(3) 0.4793(2) 0.31798(15) 0.0230(9) Uani 1 1 d . . .
H33C H -0.4350 0.4642 0.2917 0.028 Uiso 1 1 calc R . .
H33D H -0.5206 0.4419 0.3265 0.028 Uiso 1 1 calc R . .
C34 C -0.6070(3) 0.5409(2) 0.41500(15) 0.0225(9) Uani 1 1 d . . .
H34C H -0.6440 0.5614 0.4411 0.027 Uiso 1 1 calc R . .
H34D H -0.6394 0.4977 0.4070 0.027 Uiso 1 1 calc R . .
C35 C -0.5168(3) 0.5756(2) 0.26217(15) 0.0235(9) Uani 1 1 d . . .
C36 C -0.6340(3) 0.5558(2) 0.32255(15) 0.0219(9) Uani 1 1 d . . .
H36 H -0.6861 0.5199 0.3215 0.026 Uiso 1 1 calc R . .
C37 C -0.6703(3) 0.6180(2) 0.29122(15) 0.0232(9) Uani 1 1 d . . .
H37 H -0.7372 0.6095 0.2736 0.028 Uiso 1 1 calc R . .
C38 C -0.6538(3) 0.6494(2) 0.37367(17) 0.0258(10) Uani 1 1 d . . .
C39 C -0.5961(4) 0.6702(2) 0.21483(16) 0.0276(10) Uani 1 1 d . . .
H39C H -0.6666 0.6701 0.2008 0.033 Uiso 1 1 calc R . .
H39D H -0.5523 0.6529 0.1901 0.033 Uiso 1 1 calc R . .
C40 C -0.7231(3) 0.7373(2) 0.31625(17) 0.0269(10) Uani 1 1 d . . .
H40C H -0.7827 0.7311 0.2934 0.032 Uiso 1 1 calc R . .
H40D H -0.7472 0.7560 0.3464 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'
Dy Dy -0.1892 4.4098 '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
O11 Dy O12 87.08(12) . . ?
O11 Dy O13 143.16(10) . . ?
O12 Dy O13 93.72(11) . . ?
O11 Dy O10 79.81(11) . . ?
O12 Dy O10 141.26(10) . . ?
O13 Dy O10 76.76(11) . . ?
O11 Dy O9 142.98(11) . . ?
O12 Dy O9 71.64(11) . . ?
O13 Dy O9 70.15(10) . . ?
O10 Dy O9 135.04(11) . . ?
O11 Dy O1 73.20(10) . . ?
O12 Dy O1 74.34(10) . . ?
O13 Dy O1 71.63(10) . . ?
O10 Dy O1 67.00(10) . . ?
O9 Dy O1 125.99(11) . . ?
O11 Dy O8 71.05(11) . . ?
O12 Dy O8 73.21(11) . . ?
O13 Dy O8 144.00(11) . . ?
O10 Dy O8 133.60(11) . . ?
O9 Dy O8 73.88(11) . . ?
O1 Dy O8 132.22(10) . . ?
O11 Dy O6 75.52(11) . . ?
O12 Dy O6 140.36(11) . . ?
O13 Dy O6 121.45(10) . . ?
O10 Dy O6 70.74(10) . . ?
O9 Dy O6 101.71(10) . . ?
O1 Dy O6 130.72(10) . . ?
O8 Dy O6 67.53(11) . . ?
O11 Dy O5 124.82(11) . . ?
O12 Dy O5 139.82(10) . . ?
O13 Dy O5 75.13(10) . . ?
O10 Dy O5 74.53(10) . . ?
O9 Dy O5 68.26(10) . . ?
O1 Dy O5 133.55(10) . . ?
O8 Dy O5 93.23(10) . . ?
O6 Dy O5 50.14(10) . . ?
C2 O1 Dy 133.7(3) . . ?
C4 O4 H4 103.9 . . ?
N2 O5 Dy 97.0(2) . . ?
N2 O6 Dy 97.1(2) . . ?
Dy O8 H8A 116.8 . . ?
Dy O8 H8B 127.0 . . ?
H8A O8 H8B 116.1 . . ?
Dy O9 H9A 132.3 . . ?
Dy O9 H9B 118.6 . . ?
H9A O9 H9B 106.3 . . ?
Dy O10 H10A 121.4 . . ?
Dy O10 H10B 130.7 . . ?
H10A O10 H10B 107.9 . . ?
Dy O11 H11A 125.0 . . ?
Dy O11 H11B 127.6 . . ?
H11A O11 H11B 105.9 . . ?
Dy O12 H12A 96.2 . . ?
Dy O12 H12B 122.1 . . ?
H12A O12 H12B 111.4 . . ?
Dy O13 H13A 114.3 . . ?
Dy O13 H13B 122.6 . . ?
H13A O13 H13B 105.2 . . ?
H32A O32 H32B 105.4 . . ?
H33A O33 H33B 98.6 . . ?
H34A O34 H34B 92.1 . . ?
H35A O35 H35B 100.8 . . ?
H36A O36 H36B 102.0 . . ?
H37A O37 H37B 105.9 . . ?
H38A O38 H38B 104.4 . . ?
H39A O39 H39B 107.0 . . ?
H40A O40 H40B 94.4 . . ?
C3 N1 C1 108.6(3) . . ?
C3 N1 H1A 110.9 . . ?
C1 N1 H1A 114.0 . . ?
C3 N1 H1B 113.5 . . ?
C1 N1 H1B 111.1 . . ?
H1A N1 H1B 98.6 . . ?
O7 N2 O5 122.7(4) . . ?
O7 N2 O6 121.6(4) . . ?
O5 N2 O6 115.7(3) . . ?
C5 N3 C6 112.9(3) . . ?
C5 N3 C39 122.8(4) . . ?
C6 N3 C39 122.7(4) . . ?
C5 N4 C9 122.4(4) . . ?
C5 N4 C7 113.1(4) . . ?
C9 N4 C7 124.4(3) . . ?
C8 N5 C10 122.3(4) . . ?
C8 N5 C7 112.4(4) . . ?
C10 N5 C7 124.3(4) . . ?
C8 N6 C40 123.0(4) . . ?
C8 N6 C6 112.7(3) . . ?
C40 N6 C6 123.2(4) . . ?
C11 N7 C12 111.6(4) . . ?
C11 N7 C9 123.0(4) . . ?
C12 N7 C9 122.3(3) . . ?
C11 N8 C15 123.0(4) . . ?
C11 N8 C13 111.9(4) . . ?
C15 N8 C13 125.1(4) . . ?
C14 N9 C16 123.5(4) . . ?
C14 N9 C13 111.8(4) . . ?
C16 N9 C13 122.7(4) . . ?
C14 N10 C10 123.6(4) . . ?
C14 N10 C12 111.9(4) . . ?
C10 N10 C12 124.1(4) . . ?
C17 N11 C15 122.5(4) . . ?
C17 N11 C18 112.9(4) . . ?
C15 N11 C18 123.5(3) . . ?
C17 N12 C21 123.1(4) . . ?
C17 N12 C19 112.6(3) . . ?
C21 N12 C19 124.2(3) . . ?
C20 N13 C22 121.7(4) . . ?
C20 N13 C19 112.3(4) . . ?
C22 N13 C19 123.5(4) . . ?
C20 N14 C18 112.3(4) . . ?
C20 N14 C16 122.9(4) . . ?
C18 N14 C16 124.8(4) . . ?
C23 N15 C24 113.0(3) . . ?
C23 N15 C21 122.8(3) . . ?
C24 N15 C21 123.7(3) . . ?
C23 N16 C27 121.7(4) . . ?
C23 N16 C25 113.0(3) . . ?
C27 N16 C25 121.9(3) . . ?
C26 N17 C28 123.9(4) . . ?
C26 N17 C25 112.7(3) . . ?
C28 N17 C25 123.4(3) . . ?
C26 N18 C22 123.6(4) . . ?
C26 N18 C24 112.8(3) . . ?
C22 N18 C24 122.1(3) . . ?
C29 N19 C27 121.6(4) . . ?
C29 N19 C30 113.3(3) . . ?
C27 N19 C30 125.1(4) . . ?
C29 N20 C33 120.6(3) . . ?
C29 N20 C31 111.7(3) . . ?
C33 N20 C31 123.6(3) . . ?
C32 N21 C34 122.2(3) . . ?
C32 N21 C31 112.6(3) . . ?
C34 N21 C31 124.5(3) . . ?
C32 N22 C28 121.4(3) . . ?
C32 N22 C30 111.6(3) . . ?
C28 N22 C30 123.3(3) . . ?
C35 N23 C33 123.4(3) . . ?
C35 N23 C36 112.5(3) . . ?
C33 N23 C36 123.9(3) . . ?
C35 N24 C39 122.0(4) . . ?
C35 N24 C37 112.3(3) . . ?
C39 N24 C37 123.8(3) . . ?
C38 N25 C37 111.8(3) . . ?
C38 N25 C40 123.1(4) . . ?
C37 N25 C40 124.1(4) . . ?
C38 N26 C36 111.4(3) . . ?
C38 N26 C34 122.3(3) . . ?
C36 N26 C34 121.1(3) . . ?
O27 N27 O28 121.7(4) . . ?
O27 N27 O26 119.6(4) . . ?
O28 N27 O26 118.7(4) . . ?
O31 N28 O30 122.5(5) . . ?
O31 N28 O29 120.3(5) . . ?
O30 N28 O29 117.1(5) . . ?
N1 C1 C2 115.4(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 125.8(4) . . ?
O2 C2 C1 114.0(4) . . ?
O1 C2 C1 120.1(4) . . ?
N1 C3 C4 113.8(4) . . ?
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 125.7(4) . . ?
O3 C4 C3 123.7(4) . . ?
O4 C4 C3 110.6(4) . . ?
O14 C5 N3 126.3(4) . . ?
O14 C5 N4 125.5(4) . . ?
N3 C5 N4 108.2(4) . . ?
N3 C6 N6 113.8(3) . . ?
N3 C6 C7 103.3(3) . . ?
N6 C6 C7 103.2(3) . . ?
N3 C6 H6 112.0 . . ?
N6 C6 H6 112.0 . . ?
C7 C6 H6 112.0 . . ?
N4 C7 N5 114.4(4) . . ?
N4 C7 C6 102.4(3) . . ?
N5 C7 C6 103.2(3) . . ?
N4 C7 H7 112.0 . . ?
N5 C7 H7 112.0 . . ?
C6 C7 H7 112.0 . . ?
O15 C8 N6 126.0(4) . . ?
O15 C8 N5 125.5(4) . . ?
N6 C8 N5 108.5(4) . . ?
N7 C9 N4 113.2(3) . . ?
N7 C9 H9C 108.9 . . ?
N4 C9 H9C 108.9 . . ?
N7 C9 H9D 108.9 . . ?
N4 C9 H9D 108.9 . . ?
H9C C9 H9D 107.8 . . ?
N10 C10 N5 113.6(4) . . ?
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 125.7(4) . . ?
O16 C11 N7 124.3(4) . . ?
N8 C11 N7 109.9(4) . . ?
N7 C12 N10 113.9(3) . . ?
N7 C12 C13 103.3(3) . . ?
N10 C12 C13 103.2(3) . . ?
N7 C12 H12 111.9 . . ?
N10 C12 H12 111.9 . . ?
C13 C12 H12 111.9 . . ?
N8 C13 N9 115.2(3) . . ?
N8 C13 C12 103.0(3) . . ?
N9 C13 C12 103.1(3) . . ?
N8 C13 H13 111.6 . . ?
N9 C13 H13 111.6 . . ?
C12 C13 H13 111.6 . . ?
O17 C14 N10 124.9(4) . . ?
O17 C14 N9 125.6(4) . . ?
N10 C14 N9 109.5(4) . . ?
N8 C15 N11 114.4(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 113.8(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 N12 125.4(4) . . ?
O18 C17 N11 126.2(4) . . ?
N12 C17 N11 108.4(4) . . ?
N14 C18 N11 114.8(4) . . ?
N14 C18 C19 103.0(3) . . ?
N11 C18 C19 102.7(3) . . ?
N14 C18 H18 111.9 . . ?
N11 C18 H18 111.9 . . ?
C19 C18 H18 111.9 . . ?
N13 C19 N12 114.6(3) . . ?
N13 C19 C18 103.1(3) . . ?
N12 C19 C18 103.0(3) . . ?
N13 C19 H19 111.8 . . ?
N12 C19 H19 111.8 . . ?
C18 C19 H19 111.8 . . ?
O19 C20 N13 125.6(4) . . ?
O19 C20 N14 125.4(4) . . ?
N13 C20 N14 109.0(4) . . ?
N12 C21 N15 114.6(3) . . ?
N12 C21 H21A 108.6 . . ?
N15 C21 H21A 108.6 . . ?
N12 C21 H21B 108.6 . . ?
N15 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N18 C22 N13 113.9(4) . . ?
N18 C22 H22A 108.8 . . ?
N13 C22 H22A 108.8 . . ?
N18 C22 H22B 108.8 . . ?
N13 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O20 C23 N16 125.9(4) . . ?
O20 C23 N15 126.1(4) . . ?
N16 C23 N15 108.0(4) . . ?
N15 C24 N18 114.1(3) . . ?
N15 C24 C25 103.3(3) . . ?
N18 C24 C25 102.5(3) . . ?
N15 C24 H24 112.0 . . ?
N18 C24 H24 112.0 . . ?
C25 C24 H24 112.0 . . ?
N17 C25 N16 113.3(3) . . ?
N17 C25 C24 103.4(3) . . ?
N16 C25 C24 102.4(3) . . ?
N17 C25 H25 112.3 . . ?
N16 C25 H25 112.3 . . ?
C24 C25 H25 112.3 . . ?
O21 C26 N18 126.6(4) . . ?
O21 C26 N17 125.0(4) . . ?
N18 C26 N17 108.3(4) . . ?
N19 C27 N16 113.9(3) . . ?
N19 C27 H27A 108.8 . . ?
N16 C27 H27A 108.8 . . ?
N19 C27 H27B 108.8 . . ?
N16 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N17 C28 N22 114.6(3) . . ?
N17 C28 H28A 108.6 . . ?
N22 C28 H28A 108.6 . . ?
N17 C28 H28B 108.6 . . ?
N22 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O22 C29 N19 126.2(4) . . ?
O22 C29 N20 125.7(4) . . ?
N19 C29 N20 108.0(4) . . ?
N19 C30 N22 114.8(3) . . ?
N19 C30 C31 102.7(3) . . ?
N22 C30 C31 103.7(3) . . ?
N19 C30 H30 111.7 . . ?
N22 C30 H30 111.7 . . ?
C31 C30 H30 111.7 . . ?
N20 C31 N21 114.7(3) . . ?
N20 C31 C30 103.4(3) . . ?
N21 C31 C30 102.8(3) . . ?
N20 C31 H31 111.8 . . ?
N21 C31 H31 111.8 . . ?
C30 C31 H31 111.8 . . ?
O23 C32 N21 125.0(4) . . ?
O23 C32 N22 126.4(4) . . ?
N21 C32 N22 108.5(4) . . ?
N23 C33 N20 113.4(3) . . ?
N23 C33 H33C 108.9 . . ?
N20 C33 H33C 108.9 . . ?
N23 C33 H33D 108.9 . . ?
N20 C33 H33D 108.9 . . ?
H33C C33 H33D 107.7 . . ?
N21 C34 N26 113.9(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 N23 126.0(4) . . ?
O24 C35 N24 125.4(4) . . ?
N23 C35 N24 108.6(4) . . ?
N23 C36 N26 114.5(3) . . ?
N23 C36 C37 103.4(3) . . ?
N26 C36 C37 102.8(3) . . ?
N23 C36 H36 111.8 . . ?
N26 C36 H36 111.8 . . ?
C37 C36 H36 111.8 . . ?
N25 C37 N24 115.3(3) . . ?
N25 C37 C36 103.8(3) . . ?
N24 C37 C36 103.0(3) . . ?
N25 C37 H37 111.4 . . ?
N24 C37 H37 111.4 . . ?
C36 C37 H37 111.4 . . ?
O25 C38 N25 125.5(4) . . ?
O25 C38 N26 125.5(4) . . ?
N25 C38 N26 109.0(4) . . ?
N24 C39 N3 112.7(4) . . ?
N24 C39 H39C 109.1 . . ?
N3 C39 H39C 109.1 . . ?
N24 C39 H39D 109.1 . . ?
N3 C39 H39D 109.1 . . ?
H39C C39 H39D 107.8 . . ?
N6 C40 N25 114.6(3) . . ?
N6 C40 H40C 108.6 . . ?
N25 C40 H40C 108.6 . . ?
N6 C40 H40D 108.6 . . ?
N25 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
Dy O11 2.363(3) . ?
Dy O12 2.376(3) . ?
Dy O13 2.392(3) . ?
Dy O10 2.394(3) . ?
Dy O9 2.396(3) . ?
Dy O1 2.426(3) . ?
Dy O8 2.442(3) . ?
Dy O6 2.531(3) . ?
Dy O5 2.537(3) . ?
O1 C2 1.246(5) . ?
O2 C2 1.240(6) . ?
O3 C4 1.178(5) . ?
O4 C4 1.313(6) . ?
O4 H4 0.9639 . ?
O5 N2 1.264(5) . ?
O6 N2 1.273(5) . ?
O7 N2 1.222(5) . ?
O8 H8A 0.9396 . ?
O8 H8B 0.8171 . ?
O9 H9A 0.8878 . ?
O9 H9B 0.8674 . ?
O10 H10A 0.8576 . ?
O10 H10B 0.8406 . ?
O11 H11A 0.8458 . ?
O11 H11B 0.8531 . ?
O12 H12A 0.8315 . ?
O12 H12B 0.8619 . ?
O13 H13A 0.9061 . ?
O13 H13B 0.8722 . ?
O14 C5 1.233(5) . ?
O15 C8 1.220(5) . ?
O16 C11 1.252(5) . ?
O17 C14 1.228(5) . ?
O18 C17 1.235(5) . ?
O19 C20 1.232(5) . ?
O20 C23 1.227(5) . ?
O21 C26 1.221(5) . ?
O22 C29 1.230(5) . ?
O23 C32 1.218(5) . ?
O24 C35 1.234(5) . ?
O25 C38 1.236(5) . ?
O26 N27 1.261(5) . ?
O27 N27 1.244(5) . ?
O28 N27 1.248(5) . ?
O29 N28 1.265(5) . ?
O30 N28 1.230(5) . ?
O31 N28 1.216(5) . ?
O32 H32A 0.8240 . ?
O32 H32B 0.9356 . ?
O33 H33A 0.9594 . ?
O33 H33B 0.9325 . ?
O34 H34A 0.9503 . ?
O34 H34B 0.7342 . ?
O35 H35A 0.8660 . ?
O35 H35B 0.8833 . ?
O36 H36A 0.8865 . ?
O36 H36B 0.9489 . ?
O37 H37A 0.9861 . ?
O37 H37B 0.8809 . ?
O38 H38A 0.9868 . ?
O38 H38B 0.8605 . ?
O39 H39A 0.8892 . ?
O39 H39B 0.9115 . ?
O40 H40A 0.9477 . ?
O40 H40B 0.8969 . ?
N1 C3 1.475(5) . ?
N1 C1 1.486(5) . ?
N1 H1A 0.9022 . ?
N1 H1B 0.9361 . ?
N3 C5 1.357(6) . ?
N3 C6 1.445(5) . ?
N3 C39 1.448(5) . ?
N4 C5 1.363(6) . ?
N4 C9 1.450(5) . ?
N4 C7 1.451(5) . ?
N5 C8 1.373(6) . ?
N5 C10 1.449(5) . ?
N5 C7 1.454(6) . ?
N6 C8 1.366(6) . ?
N6 C40 1.447(5) . ?
N6 C6 1.454(5) . ?
N7 C11 1.356(6) . ?
N7 C12 1.442(5) . ?
N7 C9 1.450(6) . ?
N8 C11 1.347(6) . ?
N8 C15 1.431(5) . ?
N8 C13 1.446(5) . ?
N9 C14 1.362(6) . ?
N9 C16 1.446(6) . ?
N9 C13 1.452(6) . ?
N10 C14 1.351(6) . ?
N10 C10 1.437(6) . ?
N10 C12 1.459(5) . ?
N11 C17 1.362(5) . ?
N11 C15 1.449(5) . ?
N11 C18 1.457(6) . ?
N12 C17 1.361(6) . ?
N12 C21 1.434(5) . ?
N12 C19 1.458(5) . ?
N13 C20 1.355(6) . ?
N13 C22 1.449(6) . ?
N13 C19 1.449(6) . ?
N14 C20 1.365(6) . ?
N14 C18 1.447(6) . ?
N14 C16 1.449(6) . ?
N15 C23 1.367(5) . ?
N15 C24 1.445(5) . ?
N15 C21 1.447(5) . ?
N16 C23 1.365(5) . ?
N16 C27 1.456(5) . ?
N16 C25 1.460(5) . ?
N17 C26 1.366(5) . ?
N17 C28 1.442(5) . ?
N17 C25 1.443(5) . ?
N18 C26 1.364(5) . ?
N18 C22 1.442(6) . ?
N18 C24 1.453(5) . ?
N19 C29 1.365(6) . ?
N19 C27 1.438(5) . ?
N19 C30 1.444(5) . ?
N20 C29 1.372(5) . ?
N20 C33 1.451(5) . ?
N20 C31 1.454(5) . ?
N21 C32 1.373(5) . ?
N21 C34 1.435(5) . ?
N21 C31 1.458(5) . ?
N22 C32 1.376(5) . ?
N22 C28 1.447(5) . ?
N22 C30 1.461(5) . ?
N23 C35 1.364(5) . ?
N23 C33 1.440(5) . ?
N23 C36 1.448(5) . ?
N24 C35 1.365(5) . ?
N24 C39 1.444(5) . ?
N24 C37 1.456(5) . ?
N25 C38 1.356(6) . ?
N25 C37 1.448(5) . ?
N25 C40 1.449(5) . ?
N26 C38 1.374(5) . ?
N26 C36 1.453(5) . ?
N26 C34 1.456(5) . ?
C1 C2 1.509(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C3 C4 1.503(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.559(6) . ?
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(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 1.555(6) . ?
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 1.559(6) . ?
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 1.554(6) . ?
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 1.551(6) . ?
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 0.90 2.00 2.852(4) 155.8 .
N1 H1B O18 0.94 2.09 2.980(5) 158.4 .
O4 H4 O32 0.96 1.68 2.614(5) 161.6 .
O8 H8A O21 0.94 1.83 2.728(4) 158.4 4_675
O8 H8B O45 0.82 1.90 2.702(10) 168.8 .
O9 H9A O23 0.89 1.88 2.753(4) 168.6 4_675
O9 H9B O33 0.87 1.88 2.726(5) 164.4 .
O10 H10A O18 0.86 2.02 2.850(4) 163.3 .
O10 H10B O26 0.84 1.88 2.708(4) 168.9 .
O11 H11A O34 0.85 1.92 2.760(5) 175.5 .
O11 H11B O35 0.85 1.87 2.717(5) 176.1 .
O12 H12A O2 0.83 1.78 2.578(5) 161.4 .
O12 H12B O46 0.86 2.11 2.914(10) 154.4 .
O13 H13A O16 0.91 1.83 2.740(4) 179.2 .
O13 H13B O36 0.87 1.93 2.792(5) 171.9 .
O32 H32A O17 0.82 1.99 2.789(5) 163.2 .
O32 H32B O19 0.94 1.94 2.764(5) 145.3 .
O33 H33A O25 0.96 1.87 2.809(5) 166.3 4_675
O33 H33B O32 0.93 1.88 2.808(5) 170.6 4_675
O34 H34A O20 0.95 2.26 2.861(5) 120.6 .
O34 H34B O30 0.73 2.26 2.984(6) 166.9 .
O35 H35A O41 0.87 1.93 2.786(7) 170.6 .
O35 H35B O28 0.88 1.88 2.720(5) 159.2 2_545
O36 H36A O38 0.89 1.91 2.747(5) 157.2 .
O36 H36B O39 0.95 1.80 2.741(5) 173.2 .
O37 H37A O6 0.99 1.88 2.856(5) 171.1 .
O37 H37B O41 0.88 2.11 2.982(7) 172.8 .
O38 H38A O25 0.99 1.85 2.826(4) 171.3 4_675
O38 H38B O29 0.86 2.09 2.925(6) 164.6 4_575
O39 H39A O31 0.89 2.20 3.071(6) 168.1 2_455
O39 H39B O37 0.91 1.84 2.729(5) 166.0 1_455
O40 H40A O14 0.95 1.90 2.840(6) 171.3 .
O40 H40B O43 0.90 1.96 2.824(9) 160.7 .
