#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329270.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_4329270
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 Pr , 5.25(C H4 O),     1.5 (C4 H10 O), 0.1 (H2 O)'
_chemical_formula_sum            'C41.25 H96.2 Cu6 N9 O36.85 Pr'
_chemical_formula_weight         1830.22
_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                   19.892(7)
_cell_length_b                   19.892(7)
_cell_length_c                   13.304(5)
_cell_measurement_reflns_used    13846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      5
_cell_volume                     4559(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 0.969
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur PX with Onyx CCD'
_diffrn_measurement_method       /f
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         4.98
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.680
_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    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1869
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0478
_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)+(0.0644P)²+4.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2805
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_02.cif
_cod_data_source_block           gis673a
_cod_original_formula_sum        'C41.25 H96.20 Cu6 N9 O36.85 Pr'
_cod_database_code               4329270
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
Pr Pr 0.6667 0.3333 0.7500 0.02196(15) Uani 1 6 d S . .
Cu Cu 0.83455(3) 0.47175(3) 0.86793(4) 0.03145(17) Uani 1 1 d . . .
O1 O 0.7760(2) 0.4664(2) 0.7500 0.0257(8) Uani 1 2 d S . .
H1 H 0.7592 0.5062 0.7500 0.031 Uiso 1 2 calc SR . .
O11 O 0.76483(17) 0.35850(17) 0.8816(2) 0.0295(6) Uani 1 1 d . . .
O21 O 0.7432(2) 0.2526(2) 0.9653(3) 0.0523(10) Uani 1 1 d . . .
N11 N 0.8921(2) 0.4546(2) 0.9765(3) 0.0445(10) Uani 1 1 d . A .
H11A H 0.9377 0.4606 0.9510 0.053 Uiso 1 1 calc R . .
H11B H 0.9044 0.4915 1.0256 0.053 Uiso 1 1 calc R . .
C11 C 0.7800(3) 0.3227(3) 0.9503(4) 0.0429(12) Uani 1 1 d . A .
C21 C 0.8463(4) 0.3755(3) 1.0224(5) 0.072(2) Uani 1 1 d . . .
C31 C 0.8881(10) 0.3427(12) 1.0669(11) 0.061(5) Uani 0.50 1 d P A 1
H31A H 0.9248 0.3790 1.1163 0.092 Uiso 0.50 1 calc PR A 1
H31B H 0.9166 0.3324 1.0148 0.092 Uiso 0.50 1 calc PR A 1
H31C H 0.8518 0.2939 1.1004 0.092 Uiso 0.50 1 calc PR A 1
C311 C 0.9091(11) 0.3405(11) 1.0123(14) 0.084(6) Uani 0.50 1 d P A 2
H31D H 0.9551 0.3721 1.0538 0.126 Uiso 0.50 1 calc PR A 2
H31E H 0.9248 0.3430 0.9420 0.126 Uiso 0.50 1 calc PR A 2
H31F H 0.8834 0.2866 1.0355 0.126 Uiso 0.50 1 calc PR A 2
C41 C 0.7956(15) 0.388(2) 1.124(2) 0.080(8) Uani 0.50 1 d P A 3
H41A H 0.7591 0.3379 1.1533 0.120 Uiso 0.50 1 calc PR A 3
H41B H 0.7669 0.4134 1.0994 0.120 Uiso 0.50 1 calc PR A 3
H41C H 0.8328 0.4214 1.1756 0.120 Uiso 0.50 1 calc PR A 3
C411 C 0.8181(13) 0.3768(14) 1.1138(17) 0.102(12) Uani 0.50 1 d P A 4
H41D H 0.7824 0.3236 1.1359 0.153 Uiso 0.50 1 calc PR A 4
H41E H 0.7903 0.4058 1.1104 0.153 Uiso 0.50 1 calc PR A 4
H41F H 0.8611 0.4020 1.1618 0.153 Uiso 0.50 1 calc PR A 4
O12 O 0.91683(18) 0.57654(18) 0.8352(3) 0.0413(8) Uani 1 1 d . . .
C12 C 0.9385(4) 0.6088(4) 0.7500 0.0408(16) Uani 1 2 d S . .
C22 C 0.9962(5) 0.6938(4) 0.7500 0.058(2) Uani 1 2 d S . .
H22A H 0.9895 0.7181 0.8010 0.087 Uiso 1 1 d R . .
H22C H 1.0479 0.7015 0.7500 0.087 Uiso 1 2 d SR . .
O13 O 0.9085(2) 0.4178(3) 0.7500 0.0390(11) Uani 1 2 d S . .
N13 N 0.9796(3) 0.4502(3) 0.7500 0.0437(15) Uani 1 2 d S . .
O23 O 1.0080(7) 0.4541(7) 0.8486(9) 0.046(3) Uani 0.50 1 d P . .
O33 O 1.0234(7) 0.4812(8) 0.8110(11) 0.059(3) Uani 0.50 1 d P . .
O1M O 0.7494(6) 0.5843(5) 0.7764(9) 0.081(5) Uani 0.50 1 d P B -5
H1M H 0.7026 0.5681 0.7906 0.121 Uiso 0.50 1 d PR B -5
C1M C 0.7694(12) 0.6487(9) 0.710(2) 0.147(16) Uani 0.50 1 d P B -5
H1M1 H 0.7432 0.6768 0.7312 0.221 Uiso 0.50 1 d PR B -5
H1M2 H 0.7529 0.6289 0.6413 0.221 Uiso 0.50 1 d PR B -5
H1M3 H 0.8257 0.6838 0.7105 0.221 Uiso 0.50 1 d PR B -5
O1E O 0.7615(15) 0.1074(19) 0.2500 0.221(16) Uani 0.50 2 d SPD . 6
C1E C 0.7462(11) 0.1245(13) 0.161(2) 0.28(3) Uani 0.50 1 d PD . 6
H1E1 H 0.7508 0.1764 0.1612 0.341 Uiso 0.50 1 calc PR . 6
H1E2 H 0.6933 0.0854 0.1390 0.341 Uiso 0.50 1 calc PR . 6
C2E C 0.8059(18) 0.1233(13) 0.097(2) 0.167(11) Uani 0.50 1 d PD . 6
H2E1 H 0.7814 0.0779 0.0521 0.251 Uiso 0.50 1 calc PR . 6
H2E2 H 0.8448 0.1203 0.1386 0.251 Uiso 0.50 1 calc PR . 6
H2E3 H 0.8311 0.1707 0.0559 0.251 Uiso 0.50 1 calc PR . 6
O1S O 0.810(2) 0.110(2) -0.017(3) 0.35(5) Uani 0.25 1 d PD C 7
H1S H 0.8080 0.1481 0.0088 0.522 Uiso 0.25 1 calc PR C 7
C1S C 0.881(3) 0.138(3) -0.067(7) 0.27(5) Uani 0.25 1 d PD C 7
H1S1 H 0.9177 0.1909 -0.0455 0.398 Uiso 0.25 1 calc PR C 7
H1S2 H 0.8732 0.1369 -0.1398 0.398 Uiso 0.25 1 calc PR C 7
H1S3 H 0.9029 0.1041 -0.0507 0.398 Uiso 0.25 1 calc PR C 7
O2S O 0.934(3) 0.095(2) 0.2500 0.19(2) Uani 0.25 2 d SPD D 8
H2S H 0.9713 0.0869 0.2500 0.287 Uiso 0.25 2 d SPR D 8
C3S C 0.864(2) 0.029(3) 0.2500 0.103(16) Uani 0.25 2 d SPD D 8
H3S1 H 0.8612 -0.0014 0.3103 0.154 Uiso 0.25 1 d PR D 8
H3S2 H 0.8216 0.0399 0.2500 0.154 Uiso 0.25 2 d SPR D 8
O1W O 1.0000 0.0000 0.5000 0.11(5) Uani 0.10 6 d SP E 9
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'
Pr Pr -0.2180 2.8214 '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 Pr O1 120.0 2_655 .
O1 Pr O1 120.001(1) 2_655 3_665
O1 Pr O1 120.000(1) . 3_665
O1 Pr O11 134.91(7) 2_655 .
O1 Pr O11 66.25(9) . .
O1 Pr O11 72.35(9) 3_665 .
O1 Pr O11 134.91(7) 2_655 10_557
O1 Pr O11 66.25(9) . 10_557
O1 Pr O11 72.35(9) 3_665 10_557
O11 Pr O11 89.80(14) . 10_557
O1 Pr O11 66.24(9) 2_655 2_655
O1 Pr O11 72.35(9) . 2_655
O1 Pr O11 134.91(7) 3_665 2_655
O11 Pr O11 75.68(11) . 2_655
O11 Pr O11 138.52(5) 10_557 2_655
O1 Pr O11 66.25(9) 2_655 11_657
O1 Pr O11 72.35(9) . 11_657
O1 Pr O11 134.91(7) 3_665 11_657
O11 Pr O11 138.52(5) . 11_657
O11 Pr O11 75.68(11) 10_557 11_657
O11 Pr O11 89.80(14) 2_655 11_657
O1 Pr O11 72.35(9) 2_655 3_665
O1 Pr O11 134.91(7) . 3_665
O1 Pr O11 66.25(9) 3_665 3_665
O11 Pr O11 75.68(11) . 3_665
O11 Pr O11 138.51(5) 10_557 3_665
O11 Pr O11 75.68(11) 2_655 3_665
O11 Pr O11 138.51(5) 11_657 3_665
O1 Pr O11 72.35(9) 2_655 12_667
O1 Pr O11 134.91(7) . 12_667
O1 Pr O11 66.25(9) 3_665 12_667
O11 Pr O11 138.51(5) . 12_667
O11 Pr O11 75.68(11) 10_557 12_667
O11 Pr O11 138.51(5) 2_655 12_667
O11 Pr O11 75.68(11) 11_657 12_667
O11 Pr O11 89.80(14) 3_665 12_667
O1 Pr Cu 32.59(5) 2_655 2_655
O1 Pr Cu 99.72(8) . 2_655
O1 Pr Cu 132.36(7) 3_665 2_655
O11 Pr Cu 104.97(7) . 2_655
O11 Pr Cu 153.87(7) 10_557 2_655
O11 Pr Cu 34.01(7) 2_655 2_655
O11 Pr Cu 79.07(7) 11_657 2_655
O11 Pr Cu 67.14(7) 3_665 2_655
O11 Pr Cu 104.53(7) 12_667 2_655
O1 Pr Cu 99.71(8) 2_655 3_665
O1 Pr Cu 132.36(7) . 3_665
O1 Pr Cu 32.59(5) 3_665 3_665
O11 Pr Cu 67.14(7) . 3_665
O11 Pr Cu 104.53(7) 10_557 3_665
O11 Pr Cu 104.97(7) 2_655 3_665
O11 Pr Cu 153.86(7) 11_657 3_665
O11 Pr Cu 34.01(7) 3_665 3_665
O11 Pr Cu 79.07(7) 12_667 3_665
Cu Pr Cu 101.086(19) 2_655 3_665
O1 Pr Cu 32.59(5) 2_655 11_657
O1 Pr Cu 99.72(8) . 11_657
O1 Pr Cu 132.36(7) 3_665 11_657
O11 Pr Cu 153.87(7) . 11_657
O11 Pr Cu 104.97(7) 10_557 11_657
O11 Pr Cu 79.07(7) 2_655 11_657
O11 Pr Cu 34.01(7) 11_657 11_657
O11 Pr Cu 104.53(7) 3_665 11_657
O11 Pr Cu 67.14(7) 12_667 11_657
Cu Pr Cu 53.86(3) 2_655 11_657
Cu Pr Cu 127.053(8) 3_665 11_657
O1 Cu O12 92.21(15) . .
O1 Cu N11 166.68(17) . .
O12 Cu N11 95.66(16) . .
O1 Cu O11 87.23(14) . .
O12 Cu O11 167.04(13) . .
N11 Cu O11 82.69(14) . .
O1 Cu O21 89.07(13) . 2_655
O12 Cu O21 104.22(14) . 2_655
N11 Cu O21 99.35(17) . 2_655
O11 Cu O21 88.72(13) . 2_655
O1 Cu Pr 43.18(11) . .
O12 Cu Pr 135.16(10) . .
N11 Cu Pr 127.25(12) . .
O11 Cu Pr 44.56(8) . .
O21 Cu Pr 83.16(8) 2_655 .
Cu O1 Cu 109.18(19) . 10_557
Cu O1 Pr 104.23(13) . .
Cu O1 Pr 104.23(13) 10_557 .
Cu O1 H1 112.8 . .
Cu O1 H1 112.8 10_557 .
Pr O1 H1 112.8 . .
C11 O11 Cu 118.2(3) . .
C11 O11 Pr 140.4(3) . .
Cu O11 Pr 101.43(11) . .
C11 O21 Cu 123.8(3) . 3_665
C21 N11 Cu 112.3(3) . .
C21 N11 H11A 109.1 . .
Cu N11 H11A 109.1 . .
C21 N11 H11B 109.1 . .
Cu N11 H11B 109.1 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 125.2(4) . .
O21 C11 C21 119.6(4) . .
O11 C11 C21 115.1(4) . .
C411 C21 C31 88.7(15) . .
C411 C21 N11 112.8(11) . .
C31 C21 N11 117.8(9) . .
C411 C21 C11 110.6(11) . .
C31 C21 C11 116.5(9) . .
N11 C21 C11 108.9(4) . .
C411 C21 C311 118.4(15) . .
N11 C21 C311 102.2(8) . .
C11 C21 C311 103.0(8) . .
C31 C21 C41 104.8(13) . .
N11 C21 C41 104.3(12) . .
C11 C21 C41 102.5(10) . .
C311 C21 C41 134.4(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 129.2(4) . .
O12 C12 O12 126.9(6) . 10_557
O12 C12 C22 116.5(3) . .
O12 C12 C22 116.5(3) 10_557 .
C12 C22 H22A 112.3 . .
C12 C22 H22C 109.6 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 92.6(13) . 10_557
O33 N13 O13 131.5(7) . .
O33 N13 O13 131.5(7) 10_557 .
O33 N13 O23 117.4(9) 10_557 .
O13 N13 O23 110.7(5) . .
O33 O23 N13 51.4(18) . .
O23 O33 N13 100(2) . .
O23 O33 O33 137(2) . 10_557
C1M O1M H1M 104.0 . .
O1M C1M H1M1 109.7 . .
O1M C1M H1M2 109.1 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.6 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C1E O1E C1E 129(4) 10_556 .
O1E C1E C2E 103.2(18) . .
O1E C1E H1E1 111.1 . .
C2E C1E H1E1 111.1 . .
O1E C1E H1E2 111.1 . .
C2E C1E H1E2 111.1 . .
H1E1 C1E H1E2 109.1 . .
C1S O1S H1S 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 112.7 . .
O2S C3S H3S1 108.2 . .
O2S C3S H3S2 111.2 . .
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
Pr O1 2.445(4) 2_655
Pr O1 2.446(4) .
Pr O1 2.446(4) 3_665
Pr O11 2.480(3) .
Pr O11 2.480(3) 10_557
Pr O11 2.480(3) 2_655
Pr O11 2.480(3) 11_657
Pr O11 2.480(3) 3_665
Pr O11 2.480(3) 12_667
Pr Cu 3.4641(11) 2_655
Pr Cu 3.4641(11) 3_665
Pr Cu 3.4641(11) 11_657
Cu O1 1.925(2) .
Cu O12 1.950(3) .
Cu N11 1.975(4) .
Cu O11 1.977(3) .
Cu O21 2.340(3) 2_655
O1 Cu 1.925(2) 10_557
O1 H1 1.0000 .
O11 C11 1.284(5) .
O21 C11 1.224(6) .
O21 Cu 2.340(3) 3_665
N11 C21 1.499(7) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.542(7) .
C21 C411 1.35(2) .
C21 C31 1.418(17) .
C21 C311 1.71(2) .
C21 C41 1.78(2) .
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 1.267(5) .
C12 O12 1.267(5) 10_557
C12 C22 1.495(10) .
C22 H22A 0.8801 .
C22 H22C 0.9615 .
O13 N13 1.226(7) .
N13 O33 1.123(14) .
N13 O33 1.123(14) 10_557
N13 O23 1.415(12) .
N13 O23 1.415(12) 10_557
O23 O33 0.684(13) .
O33 O33 1.62(3) 10_557
O1M C1M 1.44(2) .
O1M H1M 0.8400 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.306(17) 10_556
O1E C1E 1.306(17) .
C1E C2E 1.477(18) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.41(2) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.355(19) .
O2S H2S 0.8300 .
C3S H3S1 0.9881 .
C3S H3S2 0.9705 .
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
O1 H1 O1M 1.00 1.70 2.673(9) 163.9 .
O1 H1 O1M 1.00 1.70 2.673(9) 163.9 10_557
N11 H11A O23 0.92 2.00 2.870(14) 156.8 .
N11 H11A O33 0.92 2.42 3.251(14) 150.8 .
N11 H11B O23 0.92 2.26 3.009(14) 137.8 7_767
N11 H11B O33 0.92 2.51 3.210(15) 133.1 7_767
O1M H1M O13 0.84 2.17 2.907(11) 146.5 2_655
