#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329271.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_4329271
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 Nd O30, 1.5(C4 H10 O), 6.75(C H4 O), 0.1 (H2 O)'
_chemical_formula_sum            'C42.75 H102.2 Cu6 N9 Nd O38.35'
_chemical_formula_weight         1881.61
_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                   19.880(8)
_cell_length_b                   19.880(8)
_cell_length_c                   13.243(5)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.08
_cell_volume                     4533(3)
_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 0.889
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.510
_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    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1925
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+34.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                3016
_reflns_number_total             4142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_03.cif
_cod_data_source_block           gis674a
_cod_original_formula_sum        'C42.75 H102.20 Cu6 N9 Nd O38.35'
_cod_database_code               4329271
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
Nd Nd 0.6667 0.3333 0.7500 0.0255(2) Uani 1 6 d S . .
Cu Cu 0.83469(5) 0.47128(5) 0.86818(6) 0.0373(2) Uani 1 1 d . . .
O1 O 0.7762(3) 0.4661(3) 0.7500 0.0300(13) Uani 1 2 d S . .
H1 H 0.7596 0.5060 0.7500 0.036 Uiso 1 2 calc SR . .
O11 O 0.7647(3) 0.3582(3) 0.8816(3) 0.0354(10) Uani 1 1 d . . .
O21 O 0.7423(3) 0.2517(3) 0.9664(4) 0.0606(16) Uani 1 1 d . . .
N11 N 0.8920(4) 0.4541(4) 0.9763(5) 0.0554(17) Uani 1 1 d . A .
H11A H 0.9377 0.4601 0.9504 0.066 Uiso 1 1 calc R . .
H11B H 0.9044 0.4910 1.0257 0.066 Uiso 1 1 calc R . .
C11 C 0.7798(5) 0.3219(5) 0.9504(6) 0.053(2) Uani 1 1 d . A .
C21 C 0.8465(6) 0.3748(6) 1.0226(8) 0.085(4) Uani 1 1 d . . .
C31 C 0.8854(12) 0.3418(14) 1.0693(15) 0.065(6) Uani 0.50 1 d P A 1
H31A H 0.9187 0.3763 1.1230 0.098 Uiso 0.50 1 calc PR A 1
H31B H 0.9175 0.3342 1.0194 0.098 Uiso 0.50 1 calc PR A 1
H31C H 0.8477 0.2915 1.0984 0.098 Uiso 0.50 1 calc PR A 1
C311 C 0.9106(15) 0.3402(16) 1.008(2) 0.089(8) Uani 0.50 1 d P A 2
H31D H 0.9611 0.3777 1.0367 0.133 Uiso 0.50 1 calc PR A 2
H31E H 0.9165 0.3329 0.9362 0.133 Uiso 0.50 1 calc PR A 2
H31F H 0.8902 0.2904 1.0435 0.133 Uiso 0.50 1 calc PR A 2
C41 C 0.7953(15) 0.3922(17) 1.1205(18) 0.060(6) Uani 0.50 1 d P A 3
H41A H 0.7608 0.3434 1.1553 0.090 Uiso 0.50 1 calc PR A 3
H41B H 0.7643 0.4132 1.0910 0.090 Uiso 0.50 1 calc PR A 3
H41C H 0.8325 0.4297 1.1688 0.090 Uiso 0.50 1 calc PR A 3
C411 C 0.8226(19) 0.3699(15) 1.1163(17) 0.098(12) Uani 0.50 1 d P A 4
H41D H 0.7859 0.3155 1.1327 0.147 Uiso 0.50 1 calc PR A 4
H41E H 0.7969 0.4007 1.1240 0.147 Uiso 0.50 1 calc PR A 4
H41F H 0.8673 0.3899 1.1621 0.147 Uiso 0.50 1 calc PR A 4
O12 O 0.9169(3) 0.5762(3) 0.8358(4) 0.0499(13) Uani 1 1 d . . .
C12 C 0.9385(6) 0.6091(6) 0.7500 0.049(3) Uani 1 2 d S . .
C22 C 0.9956(7) 0.6930(7) 0.7500 0.064(3) Uani 1 2 d S . .
H22A H 0.9890 0.7173 0.8010 0.097 Uiso 1 1 d R . .
H22C H 1.0474 0.7008 0.7500 0.097 Uiso 1 2 d SR . .
O13 O 0.9084(4) 0.4170(4) 0.7500 0.0467(17) Uani 1 2 d S . .
N13 N 0.9797(5) 0.4485(5) 0.7500 0.059(3) Uani 1 2 d S . .
O23 O 1.0086(7) 0.4518(8) 0.8490(10) 0.047(3) Uani 0.50 1 d P . .
O33 O 1.0243(9) 0.4834(10) 0.8028(12) 0.072(4) Uani 0.50 1 d P . .
O1M O 0.7504(9) 0.5840(8) 0.7759(19) 0.093(10) Uani 0.50 1 d P B -5
H1M H 0.7009 0.5569 0.7579 0.139 Uiso 0.50 1 d PR B -5
C1M C 0.7737(17) 0.6475(17) 0.708(2) 0.128(11) Uiso 0.50 1 d P B -5
H1M1 H 0.7424 0.6722 0.7200 0.193 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7660 0.6284 0.6382 0.193 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8287 0.6854 0.7186 0.193 Uiso 0.50 1 calc PR B -5
O1E O 0.780(4) 0.136(4) 0.2500 0.26(3) Uani 0.50 2 d SPD . 2
C1E C 0.734(2) 0.133(3) 0.177(5) 0.45(14) Uani 0.50 1 d PD . 2
H1E1 H 0.7349 0.1827 0.1660 0.544 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6807 0.0887 0.1811 0.544 Uiso 0.50 1 calc PR . 2
C2E C 0.787(4) 0.121(3) 0.108(3) 0.40(8) Uani 0.50 1 d PD . 2
H2E1 H 0.7708 0.1198 0.0380 0.606 Uiso 0.50 1 calc PR . 2
H2E2 H 0.7837 0.0710 0.1243 0.606 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8405 0.1629 0.1170 0.606 Uiso 0.50 1 calc PR . 2
O2S O 0.898(5) 0.066(5) 0.2500 0.17(3) Uiso 0.25 2 d SPD . .
H2S H 0.9459 0.0829 0.2500 0.256 Uiso 0.25 2 calc SPR . .
C3S C 0.858(12) -0.016(5) 0.2500 0.37(13) Uiso 0.25 2 d SPD . .
H3S1 H 0.8713 -0.0347 0.1926 0.562 Uiso 0.25 1 d PR . .
H3S2 H 0.8039 -0.0361 0.2500 0.562 Uiso 0.25 2 d SPR . .
O1S O 0.776(3) 0.087(3) 0.026(4) 0.30(2) Uiso 0.50 1 d PD C 5
H1S H 0.7681 0.1195 0.0547 0.445 Uiso 0.50 1 calc PR C 5
C1S C 0.850(4) 0.125(4) -0.022(6) 0.35(4) Uiso 0.50 1 d PD C 5
H1S1 H 0.8811 0.1771 0.0063 0.518 Uiso 0.50 1 calc PR C 5
H1S2 H 0.8438 0.1279 -0.0945 0.518 Uiso 0.50 1 calc PR C 5
H1S3 H 0.8767 0.0951 -0.0090 0.518 Uiso 0.50 1 calc PR C 5
O1W O 1.0000 0.0000 0.5000 0.05(3) Uiso 0.10 6 d SP D 5
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'
Nd Nd -0.1943 3.0179 '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 Nd O1 119.999(1) 3_665 .
O1 Nd O1 120.0 3_665 2_655
O1 Nd O1 120.0 . 2_655
O1 Nd O11 72.37(14) 3_665 10_557
O1 Nd O11 66.16(14) . 10_557
O1 Nd O11 134.99(11) 2_655 10_557
O1 Nd O11 72.37(14) 3_665 .
O1 Nd O11 66.17(14) . .
O1 Nd O11 134.98(11) 2_655 .
O11 Nd O11 89.6(2) 10_557 .
O1 Nd O11 66.17(14) 3_665 12_667
O1 Nd O11 134.99(11) . 12_667
O1 Nd O11 72.37(14) 2_655 12_667
O11 Nd O11 75.80(16) 10_557 12_667
O11 Nd O11 138.45(8) . 12_667
O1 Nd O11 66.16(14) 3_665 3_665
O1 Nd O11 134.99(11) . 3_665
O1 Nd O11 72.37(14) 2_655 3_665
O11 Nd O11 138.45(8) 10_557 3_665
O11 Nd O11 75.80(16) . 3_665
O11 Nd O11 89.6(2) 12_667 3_665
O1 Nd O11 134.98(11) 3_665 2_655
O1 Nd O11 72.37(14) . 2_655
O1 Nd O11 66.16(14) 2_655 2_655
O11 Nd O11 138.45(8) 10_557 2_655
O11 Nd O11 75.80(16) . 2_655
O11 Nd O11 138.46(8) 12_667 2_655
O11 Nd O11 75.80(16) 3_665 2_655
O1 Nd O11 134.99(11) 3_665 11_657
O1 Nd O11 72.37(14) . 11_657
O1 Nd O11 66.17(14) 2_655 11_657
O11 Nd O11 75.80(16) 10_557 11_657
O11 Nd O11 138.45(8) . 11_657
O11 Nd O11 75.80(16) 12_667 11_657
O11 Nd O11 138.46(8) 3_665 11_657
O11 Nd O11 89.6(2) 2_655 11_657
O1 Nd Cu 32.56(8) 3_665 12_667
O1 Nd Cu 132.36(11) . 12_667
O1 Nd Cu 99.73(13) 2_655 12_667
O11 Nd Cu 67.22(11) 10_557 12_667
O11 Nd Cu 104.51(11) . 12_667
O11 Nd Cu 33.96(11) 12_667 12_667
O11 Nd Cu 78.95(11) 3_665 12_667
O11 Nd Cu 153.86(11) 2_655 12_667
O11 Nd Cu 105.06(11) 11_657 12_667
O1 Nd Cu 32.56(8) 3_665 3_665
O1 Nd Cu 132.36(11) . 3_665
O1 Nd Cu 99.73(13) 2_655 3_665
O11 Nd Cu 104.51(11) 10_557 3_665
O11 Nd Cu 67.22(11) . 3_665
O11 Nd Cu 78.95(11) 12_667 3_665
O11 Nd Cu 33.96(11) 3_665 3_665
O11 Nd Cu 105.06(11) 2_655 3_665
O11 Nd Cu 153.86(11) 11_657 3_665
Cu Nd Cu 53.80(4) 12_667 3_665
O1 Nd Cu 99.73(13) 3_665 .
O1 Nd Cu 32.56(8) . .
O1 Nd Cu 132.36(11) 2_655 .
O11 Nd Cu 78.95(11) 10_557 .
O11 Nd Cu 33.96(11) . .
O11 Nd Cu 153.85(11) 12_667 .
O11 Nd Cu 105.06(11) 3_665 .
O11 Nd Cu 67.22(11) 2_655 .
O11 Nd Cu 104.51(11) 11_657 .
Cu Nd Cu 127.038(10) 12_667 .
Cu Nd Cu 101.13(2) 3_665 .
O1 Cu O12 92.3(2) . .
O1 Cu N11 166.6(3) . .
O12 Cu N11 95.6(3) . .
O1 Cu O11 87.1(2) . .
O12 Cu O11 167.4(2) . .
N11 Cu O11 82.9(2) . .
O1 Cu O21 89.3(2) . 2_655
O12 Cu O21 103.8(2) . 2_655
N11 Cu O21 99.3(3) . 2_655
O11 Cu O21 88.8(2) . 2_655
O1 Cu Nd 43.14(17) . .
O12 Cu Nd 135.21(17) . .
N11 Cu Nd 127.32(19) . .
O11 Cu Nd 44.43(12) . .
O21 Cu Nd 83.32(13) 2_655 .
Cu O1 Cu 109.1(3) . 10_557
Cu O1 Nd 104.3(2) . .
Cu O1 Nd 104.3(2) 10_557 .
Cu O1 H1 112.8 . .
Cu O1 H1 112.8 10_557 .
Nd O1 H1 112.8 . .
C11 O11 Cu 118.2(4) . .
C11 O11 Nd 140.2(4) . .
Cu O11 Nd 101.60(18) . .
C11 O21 Cu 123.6(4) . 3_665
C21 N11 Cu 112.5(5) . .
C21 N11 H11A 109.1 . .
Cu N11 H11A 109.1 . .
C21 N11 H11B 109.1 . .
Cu N11 H11B 109.1 . .
H11A N11 H11B 107.8 . .
O21 C11 O11 125.3(7) . .
O21 C11 C21 119.7(7) . .
O11 C11 C21 114.7(7) . .
C411 C21 C31 79.1(17) . .
C411 C21 N11 118.0(15) . .
C31 C21 N11 119.6(12) . .
C411 C21 C11 112.3(15) . .
C31 C21 C11 116.5(12) . .
N11 C21 C11 108.9(6) . .
C411 C21 C311 112.6(17) . .
N11 C21 C311 101.2(12) . .
C11 C21 C311 102.2(11) . .
C31 C21 C41 106.1(14) . .
N11 C21 C41 101.3(12) . .
C11 C21 C41 101.7(11) . .
C311 C21 C41 139.5(12) . .
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(6) . .
O12 C12 O12 126.3(10) 10_557 .
O12 C12 C22 116.8(5) 10_557 .
O12 C12 C22 116.8(5) . .
C12 C22 H22A 112.3 . .
C12 C22 H22C 109.8 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 81.7(18) . 10_557
O33 N13 O13 134.6(9) . .
O33 N13 O13 134.6(9) 10_557 .
O33 N13 O23 112.9(12) 10_557 .
O13 N13 O23 111.1(6) . .
O33 N13 O23 112.9(12) . 10_557
O13 N13 O23 111.1(6) . 10_557
O23 N13 O23 134.8(12) . 10_557
O33 O23 N13 48.4(14) . .
O23 O33 N13 96.6(19) . .
O23 O33 O33 138.3(17) . 10_557
N13 O33 O33 49.1(9) . 10_557
C1M O1M H1M 98.0 . .
C1E O1E C1E 95(8) . 10_556
C1E O1E C2E 145(7) . 10_556
C1E O1E C2E 51.3(17) 10_556 10_556
C1E O1E C2E 51.3(17) . .
C1E O1E C2E 145(7) 10_556 .
C2E O1E C2E 157(5) 10_556 .
O1E C1E C2E 86(3) . .
C2E C1E C1E 128(3) . 10_556
O1E C1E H1E1 114.3 . .
C2E C1E H1E1 114.3 . .
C1E C1E H1E1 98.7 10_556 .
O1E C1E H1E2 114.3 . .
C2E C1E H1E2 114.3 . .
C1E C1E H1E2 87.1 10_556 .
H1E1 C1E H1E2 111.4 . .
C1E C2E H2E1 109.5 . .
O1E C2E H2E1 151.9 . .
C1E C2E H2E2 109.5 . .
O1E C2E H2E2 88.3 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
O1E C2E H2E3 83.3 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C3S O2S H2S 109.5 . .
O2S C3S H3S1 110.7 . .
O2S C3S H3S2 110.1 . .
H3S1 C3S H3S2 108.3 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd O1 2.441(6) 3_665
Nd O1 2.441(6) .
Nd O1 2.441(6) 2_655
Nd O11 2.472(4) 10_557
Nd O11 2.472(4) .
Nd O11 2.472(4) 12_667
Nd O11 2.472(4) 3_665
Nd O11 2.472(4) 2_655
Nd O11 2.472(4) 11_657
Nd Cu 3.4594(14) 12_667
Nd Cu 3.4594(14) 3_665
Nd Cu 3.4594(14) .
Cu O1 1.921(4) .
Cu O12 1.948(5) .
Cu N11 1.963(6) .
Cu O11 1.973(5) .
Cu O21 2.334(5) 2_655
O1 Cu 1.921(4) 10_557
O1 H1 1.0000 .
O11 C11 1.289(8) .
O21 C11 1.227(9) .
O21 Cu 2.334(5) 3_665
N11 C21 1.501(11) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.544(10) .
C21 C411 1.31(3) .
C21 C31 1.39(2) .
C21 C311 1.73(3) .
C21 C41 1.79(3) .
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 1.274(7) .
C12 O12 1.274(7) 10_557
C12 C22 1.476(15) .
C22 H22A 0.8774 .
C22 H22C 0.9610 .
O13 N13 1.230(10) .
N13 O33 1.069(15) .
N13 O33 1.070(15) 10_557
N13 O23 1.420(13) .
N13 O23 1.420(13) 10_557
O23 O33 0.819(16) .
O33 O33 1.40(3) 10_557
O1M C1M 1.43(3) .
O1M H1M 0.8860 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.30(2) .
O1E C1E 1.30(2) 10_556
O1E C2E 1.92(5) 10_556
O1E C2E 1.92(5) .
C1E C2E 1.50(2) .
C1E C1E 1.93(13) 10_556
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O2S C3S 1.41(2) .
O2S H2S 0.8400 .
C3S H3S1 0.9368 .
C3S H3S2 0.9496 .
O1S C1S 1.42(2) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
