#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329273.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_4329273
loop_
_publ_author_name
'George J. Sopasis'
'Angelos B. Canaj'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Manolis M. Antonakis'
'Spiros A. Pergantis'
'Constantinos J. Milios'
_publ_section_title
;
 Heptanuclear Heterometallic [Cu6Ln] Clusters: Trapping Lanthanides into
 Copper Cages with Artificial Amino Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1021/ic300538q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H60 Cu6 N9 O30 Eu , 6.75(C H4 O),     1.5 (C4 H10 O)'
_chemical_formula_sum            'C42.75 H102 Cu6 Eu N9 O38.25'
_chemical_formula_weight         1887.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.827(4)
_cell_length_b                   19.827(4)
_cell_length_c                   13.258(3)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.57
_cell_volume                     4513.6(16)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       φ
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a 
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1929
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0540
_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)+(0.0477P)²+19.7311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                3467
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_05.cif
_cod_data_source_block           gis735a
_cod_database_code               4329273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Eu Eu 0.6667 0.3333 0.7500 0.02024(13) Uani 1 6 d S . .
Cu Cu 0.83406(3) 0.47099(3) 0.86774(4) 0.03001(15) Uani 1 1 d . . .
O1 O 0.7744(2) 0.4644(2) 0.7500 0.0246(8) Uani 1 2 d S . .
H1 H 0.7574 0.5042 0.7500 0.030 Uiso 1 2 calc SR . .
O11 O 0.76343(18) 0.35727(18) 0.8801(2) 0.0292(6) Uani 1 1 d . . .
O21 O 0.7417(2) 0.2508(2) 0.9649(3) 0.0521(11) Uani 1 1 d . . .
N11 N 0.8919(3) 0.4535(3) 0.9757(3) 0.0443(11) Uani 1 1 d . A .
H11A H 0.9376 0.4594 0.9498 0.053 Uiso 1 1 calc R . .
H11B H 0.9044 0.4904 1.0252 0.053 Uiso 1 1 calc R . .
C11 C 0.7787(3) 0.3218(3) 0.9501(4) 0.0426(12) Uani 1 1 d . A .
C21 C 0.8459(4) 0.3742(4) 1.0211(6) 0.074(2) Uani 1 1 d . . .
C31 C 0.8864(8) 0.3408(9) 1.0654(10) 0.054(3) Uani 0.50 1 d P A 1
H31A H 0.9237 0.3771 1.1147 0.082 Uiso 0.50 1 calc PR A 1
H31B H 0.9143 0.3296 1.0131 0.082 Uiso 0.50 1 calc PR A 1
H31C H 0.8494 0.2923 1.0994 0.082 Uiso 0.50 1 calc PR A 1
C311 C 0.9103(10) 0.3391(11) 1.0080(13) 0.071(5) Uani 0.50 1 d P A 2
H31D H 0.9594 0.3743 1.0423 0.107 Uiso 0.50 1 calc PR A 2
H31E H 0.9205 0.3362 0.9362 0.107 Uiso 0.50 1 calc PR A 2
H31F H 0.8875 0.2871 1.0380 0.107 Uiso 0.50 1 calc PR A 2
C41 C 0.7948(10) 0.3894(13) 1.1225(12) 0.058(5) Uani 0.50 1 d P A 3
H41A H 0.7611 0.3398 1.1565 0.087 Uiso 0.50 1 calc PR A 3
H41B H 0.7629 0.4103 1.0953 0.087 Uiso 0.50 1 calc PR A 3
H41C H 0.8324 0.4265 1.1708 0.087 Uiso 0.50 1 calc PR A 3
C411 C 0.8229(12) 0.3705(11) 1.1127(11) 0.079(6) Uani 0.50 1 d P A 4
H41D H 0.7838 0.3166 1.1289 0.119 Uiso 0.50 1 calc PR A 4
H41E H 0.8000 0.4040 1.1206 0.119 Uiso 0.50 1 calc PR A 4
H41F H 0.8674 0.3880 1.1584 0.119 Uiso 0.50 1 calc PR A 4
O12 O 0.9170(2) 0.5763(2) 0.8352(3) 0.0412(8) Uani 1 1 d . . .
C12 C 0.9390(4) 0.6088(4) 0.7500 0.0411(17) Uani 1 2 d S . .
C22 C 0.9965(5) 0.6943(5) 0.7500 0.056(2) Uani 1 2 d S . .
H22A H 0.9899 0.7185 0.8010 0.083 Uiso 1 1 d R . .
H22C H 1.0483 0.7020 0.7500 0.083 Uiso 1 2 d SR . .
O13 O 0.9091(3) 0.4166(3) 0.7500 0.0375(11) Uani 1 2 d S . .
N13 N 0.9807(4) 0.4501(4) 0.7500 0.0505(18) Uani 1 2 d S . .
O23 O 1.0094(5) 0.4526(5) 0.8491(7) 0.0397(19) Uani 0.50 1 d P . .
O33 O 1.0254(6) 0.4834(7) 0.8066(8) 0.059(3) Uani 0.50 1 d P . .
O1M O 0.7501(6) 0.5847(5) 0.7775(9) 0.078(5) Uani 0.50 1 d P B -5
H1M H 0.7006 0.5575 0.7595 0.117 Uiso 0.50 1 d PR B -5
C1M C 0.7738(12) 0.6486(10) 0.713(4) 0.16(3) Uani 0.50 1 d P B -5
H1M1 H 0.7453 0.6757 0.7299 0.238 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7629 0.6306 0.6431 0.238 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8298 0.6844 0.7214 0.238 Uiso 0.50 1 calc PR B -5
O1E O 0.768(3) 0.136(3) 0.2500 0.24(2) Uani 0.50 2 d SPD . 2
C1E C 0.7416(13) 0.1249(14) 0.160(2) 0.22(3) Uani 0.50 1 d PD . 2
H1E1 H 0.7356 0.1683 0.1338 0.261 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6929 0.0745 0.1517 0.261 Uiso 0.50 1 calc PR . 2
C2E C 0.8117(19) 0.1246(18) 0.122(3) 0.35(6) Uani 0.50 1 d PD . 2
H2E1 H 0.8101 0.1228 0.0478 0.518 Uiso 0.50 1 calc PR . 2
H2E2 H 0.8127 0.0789 0.1477 0.518 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8586 0.1720 0.1438 0.518 Uiso 0.50 1 calc PR . 2
O1S O 0.774(3) 0.089(2) 1.048(3) 0.33(3) Uani 0.50 1 d P C 3
H1S H 0.7579 0.1211 1.0551 0.495 Uiso 0.50 1 calc PR C 3
C1S C 0.842(4) 0.121(2) 0.966(4) 0.34(4) Uani 0.50 1 d P C 3
H1S1 H 0.8197 0.1133 0.8978 0.515 Uiso 0.50 1 calc PR C 3
H1S2 H 0.8712 0.0935 0.9718 0.515 Uiso 0.50 1 calc PR C 3
H1S3 H 0.8778 0.1772 0.9765 0.515 Uiso 0.50 1 calc PR C 3
O2S O 0.931(3) 0.093(3) 0.2500 0.148(18) Uiso 0.25 2 d SPD . .
H2S H 0.9686 0.0845 0.2500 0.222 Uiso 0.25 2 d SPR . .
C3S C 0.864(3) 0.022(3) 0.2500 0.101(17) Uiso 0.25 2 d SPD . .
H3S1 H 0.8614 -0.0084 0.3103 0.151 Uiso 0.25 1 d PR . .
H3S2 H 0.8219 0.0328 0.2500 0.151 Uiso 0.25 2 d SPR . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
O1 Eu O1 120.001(1) . 3_665
O1 Eu O1 120.0 . 2_655
O1 Eu O1 120.0 3_665 2_655
O1 Eu O11 66.59(10) . 10_557
O1 Eu O11 71.98(10) 3_665 10_557
O1 Eu O11 134.96(8) 2_655 10_557
O1 Eu O11 66.59(10) . .
O1 Eu O11 71.98(10) 3_665 .
O1 Eu O11 134.96(8) 2_655 .
O11 Eu O11 89.78(15) 10_557 .
O1 Eu O11 134.96(8) . 3_665
O1 Eu O11 66.59(10) 3_665 3_665
O1 Eu O11 71.98(10) 2_655 3_665
O11 Eu O11 138.51(6) 10_557 3_665
O11 Eu O11 75.69(12) . 3_665
O1 Eu O11 134.96(8) . 12_667
O1 Eu O11 66.59(10) 3_665 12_667
O1 Eu O11 71.98(10) 2_655 12_667
O11 Eu O11 75.69(12) 10_557 12_667
O11 Eu O11 138.51(6) . 12_667
O11 Eu O11 89.78(15) 3_665 12_667
O1 Eu O11 71.98(10) . 2_655
O1 Eu O11 134.96(8) 3_665 2_655
O1 Eu O11 66.59(10) 2_655 2_655
O11 Eu O11 138.51(6) 10_557 2_655
O11 Eu O11 75.69(12) . 2_655
O11 Eu O11 75.69(12) 3_665 2_655
O11 Eu O11 138.51(6) 12_667 2_655
O1 Eu O11 71.98(10) . 11_657
O1 Eu O11 134.96(8) 3_665 11_657
O1 Eu O11 66.59(10) 2_655 11_657
O11 Eu O11 75.69(12) 10_557 11_657
O11 Eu O11 138.51(6) . 11_657
O11 Eu O11 138.51(6) 3_665 11_657
O11 Eu O11 75.69(12) 12_667 11_657
O11 Eu O11 89.78(15) 2_655 11_657
O1 Eu Cu 99.60(9) . 11_657
O1 Eu Cu 132.44(8) 3_665 11_657
O1 Eu Cu 32.70(6) 2_655 11_657
O11 Eu Cu 105.05(8) 10_557 11_657
O11 Eu Cu 154.15(7) . 11_657
O11 Eu Cu 104.28(7) 3_665 11_657
O11 Eu Cu 66.82(7) 12_667 11_657
O11 Eu Cu 79.27(8) 2_655 11_657
O11 Eu Cu 34.26(7) 11_657 11_657
O1 Eu Cu 132.44(8) . 12_667
O1 Eu Cu 32.70(6) 3_665 12_667
O1 Eu Cu 99.60(9) 2_655 12_667
O11 Eu Cu 66.82(7) 10_557 12_667
O11 Eu Cu 104.28(7) . 12_667
O11 Eu Cu 79.27(8) 3_665 12_667
O11 Eu Cu 34.26(7) 12_667 12_667
O11 Eu Cu 154.15(8) 2_655 12_667
O11 Eu Cu 105.05(8) 11_657 12_667
Cu Eu Cu 101.031(15) 11_657 12_667
O1 Eu Cu 99.60(9) . 2_655
O1 Eu Cu 132.43(8) 3_665 2_655
O1 Eu Cu 32.70(6) 2_655 2_655
O11 Eu Cu 154.15(7) 10_557 2_655
O11 Eu Cu 105.05(8) . 2_655
O11 Eu Cu 66.82(7) 3_665 2_655
O11 Eu Cu 104.28(7) 12_667 2_655
O11 Eu Cu 34.26(7) 2_655 2_655
O11 Eu Cu 79.27(8) 11_657 2_655
Cu Eu Cu 53.95(2) 11_657 2_655
Cu Eu Cu 127.076(6) 12_667 2_655
O1 Cu O12 93.07(16) . .
O1 Cu N11 165.96(18) . .
O12 Cu N11 95.51(18) . .
O1 Cu O11 85.92(15) . .
O12 Cu O11 166.96(15) . .
N11 Cu O11 83.21(16) . .
O1 Cu O21 89.30(15) . 2_655
O12 Cu O21 103.70(15) . 2_655
N11 Cu O21 99.40(18) . 2_655
O11 Cu O21 89.30(14) . 2_655
O1 Cu Eu 42.39(12) . .
O12 Cu Eu 135.23(12) . .
N11 Cu Eu 127.24(13) . .
O11 Cu Eu 44.04(9) . .
O21 Cu Eu 83.80(9) 2_655 .
Cu O1 Cu 108.5(2) 10_557 .
Cu O1 Eu 104.91(14) 10_557 .
Cu O1 Eu 104.91(14) . .
Cu O1 H1 112.7 10_557 .
Cu O1 H1 112.7 . .
Eu O1 H1 112.7 . .
C11 O11 Cu 117.1(3) . .
C11 O11 Eu 141.1(3) . .
Cu O11 Eu 101.70(12) . .
C11 O21 Cu 123.3(3) . 3_665
C21 N11 Cu 112.1(3) . .
C21 N11 H11A 109.2 . .
Cu N11 H11A 109.2 . .
C21 N11 H11B 109.2 . .
Cu N11 H11B 109.2 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 124.7(4) . .
O21 C11 C21 119.6(5) . .
O11 C11 C21 115.7(5) . .
C411 C21 C31 81.2(12) . .
C411 C21 N11 117.0(10) . .
C31 C21 N11 118.3(8) . .
C411 C21 C11 112.2(10) . .
C31 C21 C11 116.5(8) . .
N11 C21 C11 109.3(4) . .
C411 C21 C311 112.4(13) . .
N11 C21 C311 101.3(8) . .
C11 C21 C311 103.3(8) . .
C31 C21 C41 105.7(10) . .
N11 C21 C41 102.9(9) . .
C11 C21 C41 101.6(8) . .
C311 C21 C41 136.9(9) . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
C21 C311 H31D 109.5 . .
C21 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C21 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C21 C41 H41A 109.5 . .
C21 C41 H41B 109.5 . .
C21 C41 H41C 109.5 . .
C21 C411 H41D 109.5 . .
C21 C411 H41E 109.5 . .
C21 C411 H41F 109.5 . .
C12 O12 Cu 129.3(4) . .
O12 C12 O12 126.5(6) 10_557 .
O12 C12 C22 116.7(3) 10_557 .
O12 C12 C22 116.7(3) . .
C12 C22 H22A 112.5 . .
C12 C22 H22C 109.3 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 86.6(13) . 10_557
O33 N13 O13 133.9(6) . .
O33 N13 O13 133.9(6) 10_557 .
O33 N13 O23 115.0(9) . 10_557
O13 N13 O23 110.6(5) . 10_557
O33 N13 O23 115.0(9) 10_557 .
O13 N13 O23 110.6(5) . .
O23 N13 O23 134.8(9) 10_557 .
O33 O23 N13 49.6(11) . .
O23 O33 N13 97.8(14) . .
O23 O33 O33 136.8(13) . 10_557
N13 O33 O33 46.7(6) . 10_557
C1M O1M H1M 98.9 . .
C1E O1E C1E 137(6) . 10_556
O1E C1E C2E 91(3) . .
O1E C1E H1E1 113.5 . .
C2E C1E H1E1 113.5 . .
O1E C1E H1E2 113.5 . .
C2E C1E H1E2 113.5 . .
H1E1 C1E H1E2 110.8 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S O2S H2S 107.1 . .
O2S C3S H3S1 111.0 . .
O2S C3S H3S2 105.6 . .
H3S1 C3S H3S2 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu O1 2.401(4) .
Eu O1 2.401(4) 3_665
Eu O1 2.401(4) 2_655
Eu O11 2.443(3) 10_557
Eu O11 2.443(3) .
Eu O11 2.443(3) 3_665
Eu O11 2.443(3) 12_667
Eu O11 2.443(3) 2_655
Eu O11 2.443(3) 11_657
Eu Cu 3.4413(8) 11_657
Eu Cu 3.4413(8) 12_667
Eu Cu 3.4413(8) 2_655
Cu O1 1.924(3) .
Cu O12 1.954(4) .
Cu N11 1.970(4) .
Cu O11 1.978(3) .
Cu O21 2.304(4) 2_655
O1 Cu 1.924(3) 10_557
O1 H1 1.0000 .
O11 C11 1.290(6) .
O21 C11 1.234(6) .
O21 Cu 2.304(4) 3_665
N11 C21 1.495(8) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.536(7) .
C21 C411 1.286(18) .
C21 C31 1.399(14) .
C21 C311 1.742(19) .
C21 C41 1.797(16) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
O12 C12 1.265(5) .
C12 O12 1.265(5) 10_557
C12 C22 1.496(10) .
C22 H22A 0.8771 .
C22 H22C 0.9584 .
O13 N13 1.229(8) .
N13 O33 1.095(11) .
N13 O33 1.095(11) 10_557
N13 O23 1.424(9) 10_557
N13 O23 1.424(9) .
O23 O33 0.773(11) .
O33 O33 1.50(2) 10_557
O1M C1M 1.40(4) .
O1M H1M 0.8839 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.274(18) .
O1E C1E 1.274(18) 10_556
C1E C2E 1.49(2) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.61(7) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.37(2) .
O2S H2S 0.8401 .
C3S H3S1 0.9847 .
C3S H3S2 0.9674 .
