#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329278.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_4329278
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 Er , 1.5(C4 H10 O), 6.75(C H4 O), 0.1 (H2 O)'
_chemical_formula_sum            'C42.75 H102.2 Cu6 Er N9 O38.35'
_chemical_formula_weight         1904.64
_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                   19.955(4)
_cell_length_b                   19.955(4)
_cell_length_c                   13.273(3)
_cell_measurement_reflns_used    23257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.12
_cell_measurement_theta_min      3.07
_cell_volume                     4577.2(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65078
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.508
_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    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1941
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.190
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0598
_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)+(0.0519P)²+13.0065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                5003
_reflns_number_total             7005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_10.cif
_cod_data_source_block           gis675a
_cod_original_formula_sum        'C42.75 H102.20 Cu6 Er N9 O38.35'
_cod_database_code               4329278
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
Er Er 0.6667 0.3333 0.7500 0.01829(9) Uani 1 6 d S . .
Cu Cu 0.83190(3) 0.46971(3) 0.86716(3) 0.02623(11) Uani 1 1 d . . .
O1 O 0.7712(2) 0.4610(2) 0.7500 0.0234(7) Uani 1 2 d S . .
H1 H 0.7537 0.5001 0.7500 0.028 Uiso 1 2 calc SR . .
O11 O 0.76112(15) 0.35606(15) 0.87787(18) 0.0254(5) Uani 1 1 d . . .
O21 O 0.7398(2) 0.25065(18) 0.9636(3) 0.0502(9) Uani 1 1 d . . .
N11 N 0.8900(2) 0.4523(2) 0.9749(3) 0.0382(8) Uani 1 1 d . A .
H11A H 0.9354 0.4582 0.9488 0.046 Uiso 1 1 calc R . .
H11B H 0.9025 0.4887 1.0247 0.046 Uiso 1 1 calc R . .
C11 C 0.7767(3) 0.3209(3) 0.9479(3) 0.0392(10) Uani 1 1 d . A .
C21 C 0.8435(3) 0.3727(3) 1.0194(4) 0.0629(17) Uani 1 1 d . . .
C31 C 0.8857(8) 0.3382(9) 1.0584(10) 0.054(3) Uani 0.50 1 d P A 1
H31A H 0.9267 0.3749 1.1033 0.082 Uiso 0.50 1 calc PR A 1
H31B H 0.9088 0.3246 1.0026 0.082 Uiso 0.50 1 calc PR A 1
H31C H 0.8506 0.2913 1.0962 0.082 Uiso 0.50 1 calc PR A 1
C311 C 0.9082(9) 0.3405(9) 1.0094(11) 0.062(4) Uani 0.50 1 d P A 2
H31D H 0.9537 0.3728 1.0512 0.093 Uiso 0.50 1 calc PR A 2
H31E H 0.9242 0.3437 0.9389 0.093 Uiso 0.50 1 calc PR A 2
H31F H 0.8839 0.2867 1.0323 0.093 Uiso 0.50 1 calc PR A 2
C41 C 0.7974(8) 0.3875(9) 1.1191(10) 0.047(3) Uani 0.50 1 d P A 3
H41A H 0.7612 0.3377 1.1500 0.070 Uiso 0.50 1 calc PR A 3
H41B H 0.7689 0.4125 1.0949 0.070 Uiso 0.50 1 calc PR A 3
H41C H 0.8358 0.4208 1.1691 0.070 Uiso 0.50 1 calc PR A 3
C411 C 0.8195(11) 0.3673(10) 1.1141(11) 0.066(4) Uani 0.50 1 d P A 4
H41D H 0.7898 0.3127 1.1337 0.099 Uiso 0.50 1 calc PR A 4
H41E H 0.7867 0.3907 1.1197 0.099 Uiso 0.50 1 calc PR A 4
H41F H 0.8644 0.3945 1.1587 0.099 Uiso 0.50 1 calc PR A 4
O12 O 0.91445(16) 0.57475(16) 0.8349(2) 0.0363(6) Uani 1 1 d . . .
C12 C 0.9362(3) 0.6065(3) 0.7500 0.0357(13) Uani 1 2 d S . .
C22 C 0.9963(4) 0.6919(4) 0.7500 0.0523(18) Uani 1 2 d S . .
H22A H 0.9897 0.7161 0.8010 0.078 Uiso 1 1 d R . .
H22C H 1.0481 0.6996 0.7500 0.078 Uiso 1 2 d SR . .
O13 O 0.9102(2) 0.4171(2) 0.7500 0.0305(8) Uani 1 2 d S . .
N13 N 0.9812(3) 0.4535(3) 0.7500 0.0428(13) Uani 1 2 d S . .
O23 O 1.0101(6) 0.4588(6) 0.8473(7) 0.046(2) Uani 0.50 1 d P . .
O33 O 1.0254(6) 0.4867(7) 0.8111(8) 0.055(3) Uani 0.50 1 d P . .
O1M O 0.7420(4) 0.5774(4) 0.7796(6) 0.058(3) Uani 0.50 1 d P B -5
H1M H 0.6925 0.5503 0.7616 0.088 Uiso 0.50 1 d PR B -5
C1M C 0.7774(9) 0.6471(9) 0.7247(13) 0.088(5) Uiso 0.50 1 d P B -5
H1M1 H 0.7390 0.6625 0.7091 0.132 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7987 0.6396 0.6618 0.132 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8193 0.6876 0.7648 0.132 Uiso 0.50 1 calc PR B -5
O1E O 0.7520(9) 0.1080(14) 0.2500 0.148(10) Uani 0.50 2 d SPD . 2
C1E C 0.7434(11) 0.1245(11) 0.1606(6) 0.096(5) Uiso 0.50 1 d PD . 2
H1E1 H 0.7449 0.1748 0.1567 0.115 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6948 0.0835 0.1300 0.115 Uiso 0.50 1 calc PR . 2
C2E C 0.8110(17) 0.128(2) 0.115(3) 0.192(14) Uiso 0.50 1 d PD . 2
H2E1 H 0.8057 0.1263 0.0415 0.288 Uiso 0.50 1 calc PR . 2
H2E2 H 0.8158 0.0840 0.1378 0.288 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8572 0.1764 0.1347 0.288 Uiso 0.50 1 calc PR . 2
O1S O 0.7551(17) 0.0892(17) 1.064(2) 0.245(12) Uiso 0.50 1 d PD C 3
H1S H 0.7407 0.1222 1.0626 0.367 Uiso 0.50 1 calc PR C 3
C1S C 0.816(2) 0.110(3) 0.991(3) 0.29(2) Uiso 0.50 1 d PD C 3
H1S1 H 0.7941 0.0987 0.9229 0.430 Uiso 0.50 1 calc PR C 3
H1S2 H 0.8414 0.0791 1.0034 0.430 Uiso 0.50 1 calc PR C 3
H1S3 H 0.8543 0.1648 0.9969 0.430 Uiso 0.50 1 calc PR C 3
O2S O 0.931(3) 0.093(3) 0.2500 0.17(2) Uiso 0.25 2 d SPD . .
H2S H 0.9686 0.0862 0.2500 0.248 Uiso 0.25 2 calc SPR . .
C3S C 0.863(3) 0.023(4) 0.2500 0.14(2) Uiso 0.25 2 d SPD . .
H3S1 H 0.8598 -0.0077 0.3103 0.206 Uiso 0.25 1 d PR . .
H3S2 H 0.8202 0.0336 0.2500 0.206 Uiso 0.25 2 d SPR . .
O1W O 1.0000 0.0000 0.5000 0.07(3) Uiso 0.10 6 d SP . .
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'
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
O1 Er O1 120.001(1) 3_665 .
O1 Er O1 119.998(1) 3_665 2_655
O1 Er O1 120.0 . 2_655
O1 Er O11 66.96(8) 3_665 12_667
O1 Er O11 135.00(6) . 12_667
O1 Er O11 71.59(8) 2_655 12_667
O1 Er O11 66.96(8) 3_665 3_665
O1 Er O11 135.00(6) . 3_665
O1 Er O11 71.59(8) 2_655 3_665
O11 Er O11 89.78(13) 12_667 3_665
O1 Er O11 71.59(8) 3_665 .
O1 Er O11 66.96(8) . .
O1 Er O11 135.01(6) 2_655 .
O11 Er O11 138.51(5) 12_667 .
O11 Er O11 75.70(10) 3_665 .
O1 Er O11 71.59(8) 3_665 10_557
O1 Er O11 66.96(8) . 10_557
O1 Er O11 135.00(6) 2_655 10_557
O11 Er O11 75.69(10) 12_667 10_557
O11 Er O11 138.50(5) 3_665 10_557
O11 Er O11 89.77(13) . 10_557
O1 Er O11 135.00(6) 3_665 2_655
O1 Er O11 71.59(9) . 2_655
O1 Er O11 66.96(8) 2_655 2_655
O11 Er O11 138.51(5) 12_667 2_655
O11 Er O11 75.70(10) 3_665 2_655
O11 Er O11 75.70(10) . 2_655
O11 Er O11 138.51(5) 10_557 2_655
O1 Er O11 135.00(6) 3_665 11_657
O1 Er O11 71.59(8) . 11_657
O1 Er O11 66.96(8) 2_655 11_657
O11 Er O11 75.70(10) 12_667 11_657
O11 Er O11 138.51(5) 3_665 11_657
O11 Er O11 138.51(5) . 11_657
O11 Er O11 75.70(10) 10_557 11_657
O11 Er O11 89.77(13) 2_655 11_657
O1 Er Cu 32.72(5) 3_665 12_667
O1 Er Cu 132.41(7) . 12_667
O1 Er Cu 99.61(8) 2_655 12_667
O11 Er Cu 34.63(6) 12_667 12_667
O11 Er Cu 79.53(6) 3_665 12_667
O11 Er Cu 103.93(6) . 12_667
O11 Er Cu 66.40(6) 10_557 12_667
O11 Er Cu 154.51(6) 2_655 12_667
O11 Er Cu 105.17(6) 11_657 12_667
O1 Er Cu 32.72(5) 3_665 3_665
O1 Er Cu 132.41(7) . 3_665
O1 Er Cu 99.61(8) 2_655 3_665
O11 Er Cu 79.53(6) 12_667 3_665
O11 Er Cu 34.63(6) 3_665 3_665
O11 Er Cu 66.40(6) . 3_665
O11 Er Cu 103.93(6) 10_557 3_665
O11 Er Cu 105.17(6) 2_655 3_665
O11 Er Cu 154.51(6) 11_657 3_665
Cu Er Cu 54.03(2) 12_667 3_665
O1 Er Cu 99.61(8) 3_665 10_557
O1 Er Cu 32.72(5) . 10_557
O1 Er Cu 132.41(7) 2_655 10_557
O11 Er Cu 105.17(6) 12_667 10_557
O11 Er Cu 154.51(6) 3_665 10_557
O11 Er Cu 79.52(6) . 10_557
O11 Er Cu 34.63(6) 10_557 10_557
O11 Er Cu 103.93(6) 2_655 10_557
O11 Er Cu 66.40(6) 11_657 10_557
Cu Er Cu 100.985(13) 12_667 10_557
Cu Er Cu 127.094(5) 3_665 10_557
O1 Cu O12 94.28(14) . .
O1 Cu N11 164.97(15) . .
O12 Cu N11 95.31(14) . .
O1 Cu O11 84.20(13) . .
O12 Cu O11 166.80(12) . .
N11 Cu O11 83.82(13) . .
O1 Cu O21 89.63(13) . 2_655
O12 Cu O21 103.56(13) . 2_655
N11 Cu O21 99.32(15) . 2_655
O11 Cu O21 89.56(12) . 2_655
O1 Cu Er 41.32(10) . .
O12 Cu Er 135.38(10) . .
N11 Cu Er 127.21(11) . .
O11 Cu Er 43.41(7) . .
O21 Cu Er 84.22(8) 2_655 .
Cu O1 Cu 107.78(17) . 10_557
Cu O1 Er 105.96(12) . .
Cu O1 Er 105.96(12) 10_557 .
Cu O1 H1 112.2 . .
Cu O1 H1 112.2 10_557 .
Er O1 H1 112.2 . .
C11 O11 Cu 116.4(2) . .
C11 O11 Er 141.6(3) . .
Cu O11 Er 101.97(10) . .
C11 O21 Cu 122.6(3) . 3_665
C21 N11 Cu 111.3(3) . .
C21 N11 H11A 109.4 . .
Cu N11 H11A 109.4 . .
C21 N11 H11B 109.4 . .
Cu N11 H11B 109.4 . .
H11A N11 H11B 108.0 . .
O21 C11 O11 124.8(4) . .
O21 C11 C21 118.9(4) . .
O11 C11 C21 116.2(4) . .
C411 C21 C31 83.9(10) . .
C411 C21 N11 117.6(9) . .
C31 C21 N11 116.8(7) . .
C411 C21 C11 111.9(9) . .
C31 C21 C11 115.0(8) . .
N11 C21 C11 109.7(4) . .
C411 C21 C311 110.7(10) . .
N11 C21 C311 100.5(7) . .
C11 C21 C311 105.2(7) . .
C31 C21 C41 107.5(8) . .
N11 C21 C41 102.8(7) . .
C11 C21 C41 103.4(6) . .
C311 C21 C41 133.9(7) . .
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 128.9(3) . .
O12 C12 O12 127.1(5) 10_557 .
O12 C12 C22 116.4(3) 10_557 .
O12 C12 C22 116.5(3) . .
C12 C22 H22A 111.5 . .
C12 C22 H22C 111.3 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 91.2(12) 10_557 .
O33 N13 O13 132.4(6) 10_557 .
O33 N13 O13 132.4(6) . .
O33 N13 O23 116.5(8) 10_557 .
O13 N13 O23 110.8(5) . .
O33 N13 O23 116.5(8) . 10_557
O13 N13 O23 110.8(5) . 10_557
O23 N13 O23 135.3(10) . 10_557
O33 O23 N13 53.8(13) . .
O23 O33 N13 97.2(17) . .
O23 O33 O33 134.8(17) . 10_557
C1M O1M H1M 108.6 . .
C1E O1E C1E 139(3) 10_556 .
O1E C1E C2E 99(2) . .
O1E C1E H1E1 111.9 . .
C2E C1E H1E1 111.9 . .
O1E C1E H1E2 111.9 . .
C2E C1E H1E2 111.9 . .
H1E1 C1E H1E2 109.6 . .
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 109.5 . .
O2S C3S H3S1 110.6 . .
O2S C3S H3S2 106.7 . .
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
Er O1 2.351(4) 3_665
Er O1 2.351(4) .
Er O1 2.351(4) 2_655
Er O11 2.405(2) 12_667
Er O11 2.405(2) 3_665
Er O11 2.405(2) .
Er O11 2.405(2) 10_557
Er O11 2.405(2) 2_655
Er O11 2.405(2) 11_657
Er Cu 3.4238(7) 12_667
Er Cu 3.4238(7) 3_665
Er Cu 3.4238(7) 10_557
Cu O1 1.925(2) .
Cu O12 1.959(3) .
Cu N11 1.979(4) .
Cu O11 1.989(3) .
Cu O21 2.268(3) 2_655
O1 Cu 1.925(2) 10_557
O1 H1 1.0000 .
O11 C11 1.293(5) .
O21 C11 1.232(5) .
O21 Cu 2.268(3) 3_665
N11 C21 1.504(7) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.539(6) .
C21 C411 1.330(17) .
C21 C31 1.424(14) .
C21 C311 1.710(17) .
C21 C41 1.719(15) .
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 1.259(4) .
C12 O12 1.259(4) 10_557
C12 C22 1.516(8) .
C22 H22A 0.8800 .
C22 H22C 0.9646 .
O13 N13 1.228(6) .
N13 O33 1.135(11) 10_557
N13 O33 1.135(11) .
N13 O23 1.396(9) .
N13 O23 1.396(9) 10_557
O23 O33 0.681(11) .
O33 O33 1.62(2) 10_557
O1M C1M 1.408(16) .
O1M H1M 0.8892 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.266(12) 10_556
O1E C1E 1.266(12) .
C1E C2E 1.447(18) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.447(19) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.39(2) .
O2S H2S 0.8400 .
C3S H3S1 0.9876 .
C3S H3S2 0.9736 .
