#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:42:12 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047053.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_7047053
loop_
_publ_author_name
'Abad Galán, Laura'
'Sobolev, Alexandre N.'
'Skelton, Brian W.'
'Zysman-Colman, Eli'
'Ogden, Mark I.'
'Massi, Massimiliano'
_publ_section_title
;
 Energy transfer between Eu³⁺ and Nd³⁺ in
 near-infrared emitting β-triketonate coordination polymers.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12345
_journal_page_last               12352
_journal_paper_doi               10.1039/c8dt02499e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C64 H56 Cs Nd O10'
_chemical_formula_sum            'C64 H56 Cs Nd O10'
_chemical_formula_weight         1262.23
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-03-22T07:40:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.315(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4726(6)
_cell_length_b                   8.29060(10)
_cell_length_c                   25.4388(6)
_cell_measurement_reflns_used    12241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.342
_cell_measurement_theta_min      3.402
_cell_volume                     5500.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.028175
_diffrn_orient_matrix_UB_12      -0.0118587
_diffrn_orient_matrix_UB_13      0.0435198
_diffrn_orient_matrix_UB_21      0.0515415
_diffrn_orient_matrix_UB_22      -0.0284216
_diffrn_orient_matrix_UB_23      0.045595
_diffrn_orient_matrix_UB_31      0.0061898
_diffrn_orient_matrix_UB_32      0.1832453
_diffrn_orient_matrix_UB_33      0.009887
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29516
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.327
_diffrn_reflns_theta_max         67.326
_diffrn_reflns_theta_min         3.389
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.772
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
         CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.053
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+10.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4314
_reflns_number_total             4906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02499e2.cif
_cod_data_source_block           mxm201lan
_cod_depositor_comments
'Adding full bibliography for 7047051--7047056.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7047053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
Nd1 Nd 0.5 0.73826(3) 0.75 0.02272(12) Uani 1 d
Cs1 Cs 0.5 0.23087(4) 0.75 0.03526(13) Uani 1 d
C111 C 0.63572(17) 0.5173(5) 0.69650(18) 0.0300(9) Uani 1 d
C112 C 0.67318(18) 0.6157(5) 0.73180(19) 0.0379(10) Uani 1 d
H112 H 0.6639 0.6895 0.7556 0.045 Uiso 1 calc
C113 C 0.72348(18) 0.6069(6) 0.7325(2) 0.0427(11) Uani 1 d
H113 H 0.7485 0.6759 0.7561 0.051 Uiso 1 calc
C114 C 0.73755(19) 0.4978(5) 0.6988(2) 0.0412(11) Uani 1 d
H114 H 0.7721 0.4929 0.6989 0.049 Uiso 1 calc
C115 C 0.70149(17) 0.3966(6) 0.66512(19) 0.0384(10) Uani 1 d
H115 H 0.7114 0.32 0.6427 0.046 Uiso 1 calc
C116 C 0.65078(16) 0.4053(5) 0.66367(17) 0.0336(9) Uani 1 d
H116 H 0.6261 0.3348 0.6402 0.04 Uiso 1 calc
C11 C 0.58104(16) 0.5365(5) 0.69403(17) 0.0293(9) Uani 1 d
O11 O 0.57222(11) 0.5843(3) 0.73796(11) 0.0307(6) Uani 1 d
C12 C 0.54294(19) 0.5063(5) 0.64346(19) 0.0319(10) Uani 1 d
H12 H 0.554 0.4727 0.6133 0.038 Uiso 1 calc
C13 C 0.49019(18) 0.5213(5) 0.63357(19) 0.0291(9) Uani 1 d
O13 O 0.47043(11) 0.5639(4) 0.67074(12) 0.0328(6) Uani 1 d
C131 C 0.45377(17) 0.4889(5) 0.57705(18) 0.0303(9) Uani 1 d
C132 C 0.40500(17) 0.5577(5) 0.56273(19) 0.0361(9) Uani 1 d
H132 H 0.3955 0.6209 0.5891 0.043 Uiso 1 calc
C133 C 0.37047(19) 0.5350(6) 0.5108(2) 0.0438(11) Uani 1 d
H133 H 0.3378 0.5856 0.5013 0.053 Uiso 1 calc
C134 C 0.3829(2) 0.4386(6) 0.47212(19) 0.0439(11) Uani 1 d
H134 H 0.3587 0.4211 0.4366 0.053 Uiso 1 calc
C135 C 0.4312(2) 0.3685(6) 0.48617(19) 0.0450(12) Uani 1 d
H135 H 0.4399 0.301 0.4603 0.054 Uiso 1 calc
C136 C 0.46679(17) 0.3966(5) 0.53782(17) 0.0349(9) Uani 1 d
H136 H 0.5003 0.3524 0.5464 0.042 Uiso 1 calc
C211 C 0.62566(17) 0.9799(5) 0.90080(18) 0.0291(9) Uani 1 d
C212 C 0.66472(16) 0.8771(5) 0.89659(18) 0.0350(9) Uani 1 d
H212 H 0.6572 0.7969 0.8685 0.042 Uiso 1 calc
C213 C 0.71401(17) 0.8907(6) 0.9327(2) 0.0391(10) Uani 1 d
H213 H 0.74 0.8183 0.9302 0.047 Uiso 1 calc
C214 C 0.72534(19) 1.0109(6) 0.9727(2) 0.0414(11) Uani 1 d
H214 H 0.7591 1.0203 0.9977 0.05 Uiso 1 calc
C215 C 0.68802(16) 1.1162(5) 0.97624(18) 0.0367(10) Uani 1 d
H215 H 0.6964 1.2001 1.003 0.044 Uiso 1 calc
C216 C 0.63796(16) 1.1012(5) 0.94092(17) 0.0313(9) Uani 1 d
H216 H 0.6122 1.1734 0.9441 0.038 Uiso 1 calc
C21 C 0.57221(16) 0.9534(5) 0.86351(17) 0.0288(8) Uani 1 d
O21 O 0.56762(10) 0.8916(3) 0.81661(11) 0.0308(6) Uani 1 d
C22 C 0.53124(18) 0.9911(5) 0.88294(19) 0.0301(10) Uani 1 d
H22 H 0.5391 1.0379 0.9187 0.036 Uiso 1 calc
C23 C 0.47975(17) 0.9650(5) 0.85350(18) 0.0278(9) Uani 1 d
O23 O 0.46499(10) 0.9124(3) 0.80376(11) 0.0314(6) Uani 1 d
C231 C 0.43771(17) 0.9963(5) 0.87858(19) 0.0304(9) Uani 1 d
C232 C 0.38763(17) 0.9616(5) 0.8466(2) 0.0368(10) Uani 1 d
H232 H 0.381 0.9222 0.8099 0.044 Uiso 1 calc
C233 C 0.34723(19) 0.9841(6) 0.8677(2) 0.0424(11) Uani 1 d
H233 H 0.3132 0.9581 0.8459 0.051 Uiso 1 calc
C234 C 0.35684(19) 1.0448(6) 0.9208(2) 0.0426(11) Uani 1 d
H234 H 0.3293 1.0618 0.9353 0.051 Uiso 1 calc
C235 C 0.40632(18) 1.0806(6) 0.95260(19) 0.0385(10) Uani 1 d
H235 H 0.4128 1.1229 0.9889 0.046 Uiso 1 calc
C236 C 0.44678(17) 1.0551(5) 0.93187(18) 0.0344(9) Uani 1 d
H236 H 0.4809 1.0781 0.9543 0.041 Uiso 1 calc
O1 O 0.61133(15) 0.3223(5) 0.81597(18) 0.0605(10) Uani 1 d
C1 C 0.6632(3) 0.2861(7) 0.8234(3) 0.0594(16) Uani 1 d
H1A H 0.6698 0.2958 0.7874 0.071 Uiso 1 calc
H1B H 0.6702 0.1732 0.8362 0.071 Uiso 1 calc
C2 C 0.6990(2) 0.3973(9) 0.8650(3) 0.0690(17) Uani 1 d
H2A H 0.6982 0.5046 0.8486 0.104 Uiso 1 calc
H2B H 0.734 0.3542 0.8753 0.104 Uiso 1 calc
H2C H 0.6881 0.4052 0.898 0.104 Uiso 1 calc
H1O H 0.604(2) 0.423(7) 0.801(2) 0.052(15) Uiso 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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
O23 Nd1 O23 105.64(14) 2_656 .
O23 Nd1 O13 138.80(10) 2_656 2_656
O23 Nd1 O13 88.50(10) . 2_656
O23 Nd1 O13 88.50(10) 2_656 .
O23 Nd1 O13 138.80(10) . .
O13 Nd1 O13 106.13(14) 2_656 .
O23 Nd1 O21 74.17(10) 2_656 .
O23 Nd1 O21 69.11(9) . .
O13 Nd1 O21 75.42(10) 2_656 .
O13 Nd1 O21 151.36(10) . .
O23 Nd1 O21 69.11(9) 2_656 2_656
O23 Nd1 O21 74.17(9) . 2_656
O13 Nd1 O21 151.36(10) 2_656 2_656
O13 Nd1 O21 75.41(10) . 2_656
O21 Nd1 O21 117.24(13) . 2_656
O23 Nd1 O11 150.60(9) 2_656 2_656
O23 Nd1 O11 75.90(9) . 2_656
O13 Nd1 O11 69.92(9) 2_656 2_656
O13 Nd1 O11 73.70(10) . 2_656
O21 Nd1 O11 130.68(9) . 2_656
O21 Nd1 O11 83.62(9) 2_656 2_656
O23 Nd1 O11 75.90(9) 2_656 .
O23 Nd1 O11 150.60(9) . .
O13 Nd1 O11 73.70(9) 2_656 .
O13 Nd1 O11 69.92(9) . .
O21 Nd1 O11 83.63(9) . .
O21 Nd1 O11 130.68(9) 2_656 .
O11 Nd1 O11 117.44(13) 2_656 .
O1 Cs1 O1 151.56(15) 2_656 .
O1 Cs1 O23 110.12(9) 2_656 2_646
O1 Cs1 O23 93.12(9) . 2_646
O1 Cs1 O23 93.13(9) 2_656 1_545
O1 Cs1 O23 110.13(9) . 1_545
O23 Cs1 O23 71.56(10) 2_646 1_545
O1 Cs1 O13 97.80(9) 2_656 2_656
O1 Cs1 O13 57.39(9) . 2_656
O23 Cs1 O13 150.46(7) 2_646 2_656
O23 Cs1 O13 117.49(7) 1_545 2_656
O1 Cs1 O13 57.39(9) 2_656 .
O1 Cs1 O13 97.80(9) . .
O23 Cs1 O13 117.49(7) 2_646 .
O23 Cs1 O13 150.46(7) 1_545 .
O13 Cs1 O13 69.69(10) 2_656 .
O1 Cs1 O21 69.48(9) 2_656 2_646
O1 Cs1 O21 138.18(9) . 2_646
O23 Cs1 O21 47.68(7) 2_646 2_646
O23 Cs1 O21 50.92(6) 1_545 2_646
O13 Cs1 O21 160.21(7) 2_656 2_646
O13 Cs1 O21 112.20(7) . 2_646
O1 Cs1 O21 138.18(9) 2_656 1_545
O1 Cs1 O21 69.48(9) . 1_545
O23 Cs1 O21 50.92(6) 2_646 1_545
O23 Cs1 O21 47.68(7) 1_545 1_545
O13 Cs1 O21 112.20(6) 2_656 1_545
O13 Cs1 O21 160.21(7) . 1_545
O21 Cs1 O21 73.08(9) 2_646 1_545
O1 Cs1 O11 50.85(9) 2_656 2_656
O1 Cs1 O11 103.42(9) . 2_656
O23 Cs1 O11 159.75(6) 2_646 2_656
O23 Cs1 O11 112.36(7) 1_545 2_656
O13 Cs1 O11 46.98(7) 2_656 2_656
O13 Cs1 O11 49.33(6) . 2_656
O21 Cs1 O11 118.14(6) 2_646 2_656
O21 Cs1 O11 146.55(6) 1_545 2_656
O1 Cs1 O11 103.42(9) 2_656 .
O1 Cs1 O11 50.85(9) . .
O23 Cs1 O11 112.36(7) 2_646 .
O23 Cs1 O11 159.75(6) 1_545 .
O13 Cs1 O11 49.33(6) 2_656 .
O13 Cs1 O11 46.98(7) . .
O21 Cs1 O11 146.55(6) 2_646 .
O21 Cs1 O11 118.14(6) 1_545 .
O11 Cs1 O11 71.27(9) 2_656 .
C116 C111 C112 118.4(4) . .
C116 C111 C11 122.0(4) . .
C112 C111 C11 119.5(4) . .
C113 C112 C111 120.7(4) . .
C113 C112 H112 119.7 . .
C111 C112 H112 119.7 . .
C112 C113 C114 120.1(4) . .
C112 C113 H113 119.9 . .
C114 C113 H113 119.9 . .
C115 C114 C113 119.9(5) . .
C115 C114 H114 120 . .
C113 C114 H114 120 . .
C114 C115 C116 120.5(4) . .
C114 C115 H115 119.7 . .
C116 C115 H115 119.7 . .
C115 C116 C111 120.3(4) . .
C115 C116 H116 119.9 . .
C111 C116 H116 119.9 . .
O11 C11 C12 124.4(4) . .
O11 C11 C111 117.5(4) . .
C12 C11 C111 118.1(4) . .
C11 O11 Nd1 130.7(3) . .
C11 O11 Cs1 94.8(2) . .
Nd1 O11 Cs1 85.65(8) . .
C13 C12 C11 125.6(4) . .
C13 C12 H12 117.2 . .
C11 C12 H12 117.2 . .
O13 C13 C12 123.3(4) . .
O13 C13 C131 116.7(4) . .
C12 C13 C131 120.0(4) . .
C13 O13 Nd1 132.5(3) . .
C13 O13 Cs1 97.9(2) . .
Nd1 O13 Cs1 92.09(9) . .
C136 C131 C132 118.7(4) . .
C136 C131 C13 122.9(4) . .
C132 C131 C13 118.3(4) . .
C133 C132 C131 120.7(5) . .
C133 C132 H132 119.7 . .
C131 C132 H132 119.7 . .
C132 C133 C134 120.6(5) . .
C132 C133 H133 119.7 . .
C134 C133 H133 119.7 . .
C135 C134 C133 119.0(4) . .
C135 C134 H134 120.5 . .
C133 C134 H134 120.5 . .
C136 C135 C134 120.4(5) . .
C136 C135 H135 119.8 . .
C134 C135 H135 119.8 . .
C135 C136 C131 120.5(4) . .
C135 C136 H136 119.8 . .
C131 C136 H136 119.8 . .
C216 C211 C212 118.6(4) . .
C216 C211 C21 122.3(4) . .
C212 C211 C21 119.1(4) . .
C213 C212 C211 120.9(4) . .
C213 C212 H212 119.5 . .
C211 C212 H212 119.5 . .
C212 C213 C214 119.6(4) . .
C212 C213 H213 120.2 . .
C214 C213 H213 120.2 . .
C215 C214 C213 120.4(4) . .
C215 C214 H214 119.8 . .
C213 C214 H214 119.8 . .
C214 C215 C216 120.5(4) . .
C214 C215 H215 119.7 . .
C216 C215 H215 119.7 . .
C215 C216 C211 119.9(4) . .
C215 C216 H216 120 . .
C211 C216 H216 120 . .
O21 C21 C22 124.7(4) . .
O21 C21 C211 116.4(4) . .
C22 C21 C211 118.8(4) . .
O21 C21 Cs1 69.5(2) . 1_565
C22 C21 Cs1 81.1(3) . 1_565
C21 O21 Nd1 133.8(3) . .
C21 O21 Cs1 90.7(2) . 1_565
Nd1 O21 Cs1 84.85(8) . 1_565
C23 C22 C21 124.6(4) . .
C23 C22 H22 117.7 . .
C21 C22 H22 117.7 . .
Cs1 C22 H22 124.2 1_565 .
O23 C23 C22 122.5(4) . .
O23 C23 C231 115.5(4) . .
C22 C23 C231 121.9(4) . .
C23 O23 Nd1 135.5(3) . .
C23 O23 Cs1 95.5(2) . 1_565
Nd1 O23 Cs1 91.40(9) . 1_565
C236 C231 C232 119.0(4) . .
C236 C231 C23 123.2(4) . .
C232 C231 C23 117.7(4) . .
C233 C232 C231 120.6(5) . .
C233 C232 H232 119.7 . .
C231 C232 H232 119.7 . .
C234 C233 C232 119.6(5) . .
C234 C233 H233 120.2 . .
C232 C233 H233 120.2 . .
C235 C234 C233 120.0(4) . .
C235 C234 H234 120 . .
C233 C234 H234 120 . .
C234 C235 C236 120.3(4) . .
C234 C235 H235 119.8 . .
C236 C235 H235 119.8 . .
C231 C236 C235 120.3(4) . .
C231 C236 H236 119.8 . .
C235 C236 H236 119.8 . .
C1 O1 Cs1 143.9(4) . .
C1 O1 H1O 110(4) . .
Cs1 O1 H1O 86(4) . .
O1 C1 C2 111.9(5) . .
O1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
O1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O23 2.389(3) 2_656
Nd1 O23 2.389(3) .
Nd1 O13 2.405(3) 2_656
Nd1 O13 2.405(3) .
Nd1 O21 2.441(3) .
Nd1 O21 2.441(3) 2_656
Nd1 O11 2.458(3) 2_656
Nd1 O11 2.458(3) .
Cs1 O1 3.085(4) 2_656
Cs1 O1 3.085(4) .
Cs1 O23 3.255(3) 2_646
Cs1 O23 3.255(3) 1_545
Cs1 O13 3.365(3) 2_656
Cs1 O13 3.365(3) .
Cs1 O21 3.501(3) 2_646
Cs1 O21 3.501(3) 1_545
Cs1 O11 3.605(3) 2_656
Cs1 O11 3.605(3) .
C111 C116 1.395(6) .
C111 C112 1.397(6) .
C111 C11 1.492(6) .
C112 C113 1.378(7) .
C112 H112 0.95 .
C113 C114 1.382(7) .
C113 H113 0.95 .
C114 C115 1.373(7) .
C114 H114 0.95 .
C115 C116 1.384(6) .
C115 H115 0.95 .
C116 H116 0.95 .
C11 O11 1.278(5) .
C11 C12 1.403(6) .
C12 C13 1.396(7) .
C12 H12 0.95 .
C13 O13 1.279(5) .
C13 C131 1.496(6) .
C131 C136 1.390(6) .
C131 C132 1.395(6) .
C132 C133 1.376(7) .
C132 H132 0.95 .
C133 C134 1.391(8) .
C133 H133 0.95 .
C134 C135 1.388(8) .
C134 H134 0.95 .
C135 C136 1.389(6) .
C135 H135 0.95 .
C136 H136 0.95 .
C211 C216 1.397(6) .
C211 C212 1.400(6) .
C211 C21 1.493(6) .
C212 C213 1.381(6) .
C212 H212 0.95 .
C213 C214 1.387(7) .
C213 H213 0.95 .
C214 C215 1.371(7) .
C214 H214 0.95 .
C215 C216 1.392(6) .
C215 H215 0.95 .
C216 H216 0.95 .
C21 O21 1.268(5) .
C21 C22 1.399(6) .
O21 Cs1 3.501(3) 1_565
C22 C23 1.394(6) .
C22 H22 0.95 .
C23 O23 1.278(5) .
C23 C231 1.507(6) .
O23 Cs1 3.255(3) 1_565
C231 C236 1.388(6) .
C231 C232 1.391(7) .
C232 C233 1.389(7) .
C232 H232 0.95 .
C233 C234 1.388(7) .
C233 H233 0.95 .
C234 C235 1.378(7) .
C234 H234 0.95 .
C235 C236 1.388(6) .
C235 H235 0.95 .
C236 H236 0.95 .
O1 C1 1.410(7) .
O1 H1O 0.92(6) .
C1 C2 1.511(9) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
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
O1 H1O O11 0.92(6) 2.06(6) 2.911(5) 155(5)
