#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:42:12 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047056.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_7047056
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         'C180 H132 Nd2 O26 Rb2, 2(C2 H6 O)'
_chemical_formula_sum            'C184 H144 Nd2 O28 Rb2'
_chemical_formula_weight         3262.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.829(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                90.137(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0539(2)
_cell_length_b                   14.7835(3)
_cell_length_c                   19.7708(4)
_cell_measurement_reflns_used    18941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.698
_cell_measurement_theta_min      2.119
_cell_volume                     3855.27(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082236
_diffrn_orient_matrix_UB_12      -0.0350404
_diffrn_orient_matrix_UB_13      0.0212177
_diffrn_orient_matrix_UB_21      0.0383354
_diffrn_orient_matrix_UB_22      -0.0163042
_diffrn_orient_matrix_UB_23      -0.0146855
_diffrn_orient_matrix_UB_31      0.0356397
_diffrn_orient_matrix_UB_32      0.0297516
_diffrn_orient_matrix_UB_33      0.0282009
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.352
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         25545
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19518
_reflns_number_total             25545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02499e2.cif
_cod_data_source_block           mxm256la
_cod_depositor_comments
'Adding full bibliography for 7047051--7047056.cif.'
_cod_database_code               7047056
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.53158(2) 0.23830(2) 0.18123(2) 0.01457(4) Uani 1 1 d . . . . .
Rb1 Rb 0.35894(2) 0.00123(2) 0.15708(2) 0.02105(6) Uani 1 1 d . . . . .
C11 C 0.26732(18) 0.32050(18) 0.09756(14) 0.0190(5) Uani 1 1 d . . . . .
O11 O 0.35446(12) 0.19088(12) 0.13370(9) 0.0184(4) Uani 1 1 d . . . . .
C110 C 0.27698(18) 0.23709(18) 0.12393(13) 0.0181(5) Uani 1 1 d . . . . .
C111 C 0.19254(18) 0.19866(18) 0.14503(15) 0.0207(5) Uani 1 1 d . . . . .
C112 C 0.14827(19) 0.11139(19) 0.11378(16) 0.0243(6) Uani 1 1 d . . . . .
H112 H 0.1680 0.0763 0.0758 0.029 Uiso 1 1 calc R U . . .
C113 C 0.0755(2) 0.0749(2) 0.13742(18) 0.0311(7) Uani 1 1 d . . . . .
H113 H 0.0450 0.0154 0.1154 0.037 Uiso 1 1 calc R U . . .
C114 C 0.0476(2) 0.1256(2) 0.1932(2) 0.0394(8) Uani 1 1 d . . . . .
H114 H -0.0014 0.1007 0.2101 0.047 Uiso 1 1 calc R U . . .
C115 C 0.0907(3) 0.2118(2) 0.2241(2) 0.0462(9) Uani 1 1 d . . . . .
H115 H 0.0710 0.2465 0.2623 0.055 Uiso 1 1 calc R U . . .
C116 C 0.1629(2) 0.2493(2) 0.20033(18) 0.0350(7) Uani 1 1 d . . . . .
H116 H 0.1918 0.3095 0.2219 0.042 Uiso 1 1 calc R U . . .
O12 O 0.43917(13) 0.34502(13) 0.11162(10) 0.0228(4) Uani 1 1 d . . . . .
C120 C 0.34949(18) 0.36377(17) 0.08515(14) 0.0186(5) Uani 1 1 d . . . . .
C121 C 0.33353(18) 0.43253(18) 0.03633(15) 0.0199(5) Uani 1 1 d . . . . .
C122 C 0.4014(2) 0.5075(2) 0.05270(17) 0.0290(6) Uani 1 1 d . . . . .
H122 H 0.4537 0.5177 0.0971 0.035 Uiso 1 1 calc R U . . .
C123 C 0.3935(2) 0.5670(2) 0.00505(19) 0.0367(8) Uani 1 1 d . . . . .
H123 H 0.4394 0.6189 0.0174 0.044 Uiso 1 1 calc R U . . .
C124 C 0.3196(2) 0.5520(2) -0.06049(18) 0.0360(7) Uani 1 1 d . . . . .
H124 H 0.3144 0.5936 -0.0930 0.043 Uiso 1 1 calc R U . . .
C125 C 0.2532(2) 0.4761(2) -0.07877(17) 0.0326(7) Uani 1 1 d . . . . .
H125 H 0.2037 0.4641 -0.1246 0.039 Uiso 1 1 calc R U . . .
C126 C 0.2593(2) 0.4174(2) -0.02973(16) 0.0258(6) Uani 1 1 d . . . . .
H126 H 0.2122 0.3665 -0.0416 0.031 Uiso 1 1 calc R U . . .
O13 O 0.09588(13) 0.30843(13) 0.03110(11) 0.0267(4) Uani 1 1 d . . . . .
C130 C 0.16497(19) 0.35626(18) 0.07550(15) 0.0207(5) Uani 1 1 d . . . . .
C131 C 0.14648(19) 0.44948(18) 0.11101(14) 0.0211(5) Uani 1 1 d . . . . .
C132 C 0.0511(2) 0.4822(2) 0.08723(16) 0.0266(6) Uani 1 1 d . . . . .
H132 H 0.0007 0.4461 0.0487 0.032 Uiso 1 1 calc R U . . .
C133 C 0.0300(2) 0.5671(2) 0.11967(18) 0.0355(7) Uani 1 1 d . . . . .
H133 H -0.0347 0.5893 0.1030 0.043 Uiso 1 1 calc R U . . .
C134 C 0.1018(3) 0.6191(2) 0.17555(19) 0.0421(8) Uani 1 1 d . . . . .
H134 H 0.0868 0.6772 0.1977 0.050 Uiso 1 1 calc R U . . .
C135 C 0.1958(3) 0.5872(2) 0.19975(19) 0.0440(9) Uani 1 1 d . . . . .
H135 H 0.2455 0.6235 0.2386 0.053 Uiso 1 1 calc R U . . .
C136 C 0.2182(2) 0.5029(2) 0.16784(17) 0.0340(7) Uani 1 1 d . . . . .
H136 H 0.2832 0.4813 0.1850 0.041 Uiso 1 1 calc R U . . .
C21 C 0.65683(17) 0.05978(17) 0.07753(13) 0.0165(5) Uani 1 1 d . . . . .
O21 O 0.59595(13) 0.21007(12) 0.08045(9) 0.0191(4) Uani 1 1 d . . . . .
C210 C 0.65320(17) 0.15146(17) 0.06286(13) 0.0166(5) Uani 1 1 d . . . . .
C211 C 0.72291(18) 0.18419(18) 0.02647(14) 0.0201(5) Uani 1 1 d . . . . .
C212 C 0.6861(2) 0.2133(2) -0.03899(16) 0.0263(6) Uani 1 1 d . . . . .
H212 H 0.6161 0.2101 -0.0624 0.032 Uiso 1 1 calc R U . . .
C213 C 0.7514(2) 0.2471(2) -0.07027(18) 0.0381(8) Uani 1 1 d . . . . .
H213 H 0.7264 0.2658 -0.1157 0.046 Uiso 1 1 calc R U . . .
C214 C 0.8534(2) 0.2536(3) -0.0353(2) 0.0434(9) Uani 1 1 d . . . . .
H214 H 0.8980 0.2775 -0.0565 0.052 Uiso 1 1 calc R U . . .
C215 C 0.8900(2) 0.2255(3) 0.0301(2) 0.0454(9) Uani 1 1 d . . . . .
H215 H 0.9599 0.2303 0.0541 0.055 Uiso 1 1 calc R U . . .
C216 C 0.8250(2) 0.1903(2) 0.06100(18) 0.0340(7) Uani 1 1 d . . . . .
H216 H 0.8503 0.1703 0.1059 0.041 Uiso 1 1 calc R U . . .
O22 O 0.53218(13) 0.07564(12) 0.13667(10) 0.0200(4) Uani 1 1 d . . . . .
C220 C 0.59229(17) 0.02703(17) 0.11143(13) 0.0164(5) Uani 1 1 d . . . . .
C221 C 0.58878(17) -0.07205(17) 0.11870(14) 0.0178(5) Uani 1 1 d . . . . .
C222 C 0.58842(19) -0.0935(2) 0.18452(15) 0.0240(6) Uani 1 1 d . . . . .
H222 H 0.5882 -0.0456 0.2232 0.029 Uiso 1 1 calc R U . . .
C223 C 0.5884(2) -0.1842(2) 0.19382(18) 0.0324(7) Uani 1 1 d . . . . .
H223 H 0.5893 -0.1985 0.2390 0.039 Uiso 1 1 calc R U . . .
C224 C 0.5871(2) -0.2541(2) 0.13701(19) 0.0350(7) Uani 1 1 d . . . . .
H224 H 0.5878 -0.3163 0.1435 0.042 Uiso 1 1 calc R U . . .
C225 C 0.5847(2) -0.2337(2) 0.07129(18) 0.0287(6) Uani 1 1 d . . . . .
H225 H 0.5821 -0.2821 0.0323 0.034 Uiso 1 1 calc R U . . .
C226 C 0.58606(18) -0.14318(18) 0.06154(15) 0.0215(5) Uani 1 1 d . . . . .
H226 H 0.5851 -0.1295 0.0161 0.026 Uiso 1 1 calc R U . . .
O23 O 0.72910(14) -0.01097(13) -0.01031(10) 0.0241(4) Uani 1 1 d . . . . .
C230 C 0.72752(18) -0.00168(18) 0.05223(14) 0.0183(5) Uani 1 1 d . . . . .
C231 C 0.80016(18) -0.05071(18) 0.10386(13) 0.0178(5) Uani 1 1 d . . . . .
C232 C 0.84462(18) -0.12708(18) 0.07709(15) 0.0206(5) Uani 1 1 d . . . . .
H232 H 0.8275 -0.1480 0.0265 0.025 Uiso 1 1 calc R U . . .
C233 C 0.9133(2) -0.17259(19) 0.12326(16) 0.0253(6) Uani 1 1 d . . . . .
H233 H 0.9432 -0.2247 0.1046 0.030 Uiso 1 1 calc R U . . .
C234 C 0.9385(2) -0.1420(2) 0.19708(16) 0.0306(7) Uani 1 1 d . . . . .
H234 H 0.9857 -0.1732 0.2290 0.037 Uiso 1 1 calc R U . . .
C235 C 0.8952(2) -0.0661(2) 0.22420(15) 0.0289(6) Uani 1 1 d . . . . .
H235 H 0.9130 -0.0453 0.2748 0.035 Uiso 1 1 calc R U . . .
C236 C 0.82580(19) -0.02016(19) 0.17806(14) 0.0222(5) Uani 1 1 d . . . . .
H236 H 0.7960 0.0318 0.1969 0.027 Uiso 1 1 calc R U . . .
C31 C 0.62778(19) 0.16847(19) 0.36899(14) 0.0218(5) Uani 1 1 d . . . . .
O31 O 0.67673(13) 0.18576(14) 0.26656(10) 0.0240(4) Uani 1 1 d . . . . .
C310 C 0.69699(19) 0.16534(18) 0.32839(14) 0.0204(5) Uani 1 1 d . . . . .
C311 C 0.80021(19) 0.13344(19) 0.35772(14) 0.0209(5) Uani 1 1 d . . . . .
C312 C 0.8802(2) 0.1781(2) 0.34704(15) 0.0254(6) Uani 1 1 d . . . . .
H312 H 0.8689 0.2276 0.3212 0.030 Uiso 1 1 calc R U . . .
C313 C 0.9767(2) 0.1507(2) 0.37397(16) 0.0293(6) Uani 1 1 d . . . . .
H313 H 1.0313 0.1825 0.3677 0.035 Uiso 1 1 calc R U . . .
C314 C 0.9930(2) 0.0770(2) 0.40996(15) 0.0309(7) Uani 1 1 d . . . . .
H314 H 1.0590 0.0585 0.4287 0.037 Uiso 1 1 calc R U . . .
C315 C 0.9139(2) 0.0302(2) 0.41871(15) 0.0298(6) Uani 1 1 d . . . . .
H315 H 0.9251 -0.0214 0.4423 0.036 Uiso 1 1 calc R U . . .
C316 C 0.8175(2) 0.0588(2) 0.39299(14) 0.0255(6) Uani 1 1 d . . . . .
H316 H 0.7631 0.0269 0.3996 0.031 Uiso 1 1 calc R U . . .
O32 O 0.48516(13) 0.15977(13) 0.26728(9) 0.0199(4) Uani 1 1 d . . . . .
C320 C 0.52377(19) 0.17392(19) 0.33464(14) 0.0211(5) Uani 1 1 d D . . . .
C321 C 0.4544(4) 0.2157(4) 0.3769(3) 0.0181(13) Uiso 0.5 1 d D . P A 1
C322 C 0.3513(4) 0.1908(4) 0.3476(3) 0.0272(12) Uiso 0.5 1 d . . P A 1
H322 H 0.3285 0.1451 0.3054 0.033 Uiso 0.5 1 calc R U P A 1
C323 C 0.2826(5) 0.2317(5) 0.3790(4) 0.0364(14) Uiso 0.5 1 d . . P A 1
H323 H 0.2135 0.2141 0.3583 0.044 Uiso 0.5 1 calc R U P A 1
C324 C 0.3143(5) 0.2975(4) 0.4401(3) 0.0315(13) Uiso 0.5 1 d . . P A 1
H324 H 0.2674 0.3258 0.4618 0.038 Uiso 0.5 1 calc R U P A 1
C325 C 0.4156(4) 0.3228(4) 0.4703(3) 0.0230(12) Uiso 0.5 1 d . . P A 1
H325 H 0.4376 0.3671 0.5134 0.028 Uiso 0.5 1 calc R U P A 1
C326 C 0.4845(5) 0.2846(5) 0.4385(4) 0.0241(16) Uiso 0.5 1 d . . P A 1
H326 H 0.5529 0.3052 0.4585 0.029 Uiso 0.5 1 calc R U P A 1
C31' C 0.4529(4) 0.1880(5) 0.3773(3) 0.0248(15) Uiso 0.5 1 d D . P A 2
C32' C 0.3616(5) 0.1412(5) 0.3525(4) 0.0341(14) Uiso 0.5 1 d . . P A 2
H32' H 0.3473 0.0928 0.3119 0.041 Uiso 0.5 1 calc R U P A 2
C33' C 0.2900(6) 0.1647(6) 0.3869(4) 0.0508(19) Uiso 0.5 1 d . . P A 2
H33' H 0.2270 0.1315 0.3707 0.061 Uiso 0.5 1 calc R U P A 2
C34' C 0.3102(6) 0.2355(6) 0.4439(5) 0.057(2) Uiso 0.5 1 d . . P A 2
H34' H 0.2608 0.2514 0.4670 0.068 Uiso 0.5 1 calc R U P A 2
C35' C 0.3996(6) 0.2839(6) 0.4683(4) 0.0435(18) Uiso 0.5 1 d . . P A 2
H35' H 0.4113 0.3345 0.5071 0.052 Uiso 0.5 1 calc R U P A 2
C36' C 0.4744(5) 0.2597(5) 0.4367(4) 0.0263(17) Uiso 0.5 1 d . . P A 2
H36' H 0.5384 0.2912 0.4551 0.032 Uiso 0.5 1 calc R U P A 2
O33 O 0.61856(16) 0.10911(15) 0.47098(11) 0.0365(5) Uani 1 1 d . . . . .
C330 C 0.6617(2) 0.1613(2) 0.44624(15) 0.0246(6) Uani 1 1 d . . . . .
C331 C 0.7475(2) 0.2220(2) 0.49708(14) 0.0238(6) Uani 1 1 d . . . . .
C332 C 0.8000(2) 0.1944(2) 0.56126(15) 0.0295(6) Uani 1 1 d . . . . .
H332 H 0.7852 0.1354 0.5698 0.035 Uiso 1 1 calc R U . . .
C333 C 0.8737(2) 0.2528(2) 0.61268(17) 0.0373(8) Uani 1 1 d . . . . .
H333 H 0.9104 0.2335 0.6560 0.045 Uiso 1 1 calc R U . . .
C334 C 0.8938(2) 0.3392(2) 0.60087(17) 0.0383(8) Uani 1 1 d . . . . .
H334 H 0.9438 0.3795 0.6365 0.046 Uiso 1 1 calc R U . . .
C335 C 0.8419(2) 0.3672(2) 0.53780(17) 0.0354(7) Uani 1 1 d . . . . .
H335 H 0.8562 0.4267 0.5300 0.042 Uiso 1 1 calc R U . . .
C336 C 0.7689(2) 0.3090(2) 0.48561(16) 0.0285(6) Uani 1 1 d . . . . .
H336 H 0.7334 0.3284 0.4420 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6627(2) 0.45842(19) 0.31620(15) 0.0243(6) Uani 1 1 d . . . . .
O41 O 0.51693(14) 0.35819(13) 0.27470(11) 0.0281(4) Uani 1 1 d . . . . .
C410 C 0.5599(2) 0.43544(19) 0.30688(15) 0.0256(6) Uani 1 1 d . . . . .
C411 C 0.4956(2) 0.5043(2) 0.33349(16) 0.0304(7) Uani 1 1 d . . . . .
C412 C 0.4254(3) 0.4752(3) 0.3623(2) 0.0444(9) Uani 1 1 d . . . . .
H412 H 0.4191 0.4122 0.3655 0.053 Uiso 1 1 calc R U . . .
C413 C 0.3635(3) 0.5379(3) 0.3868(2) 0.0541(11) Uani 1 1 d . . . . .
H413 H 0.3177 0.5185 0.4091 0.065 Uiso 1 1 calc R U . . .
C414 C 0.3696(3) 0.6282(3) 0.3784(2) 0.0515(11) Uani 1 1 d . . . . .
H414 H 0.3272 0.6710 0.3944 0.062 Uiso 1 1 calc R U . . .
C415 C 0.4362(3) 0.6568(3) 0.3471(2) 0.0463(9) Uani 1 1 d . . . . .
H415 H 0.4386 0.7187 0.3403 0.056 Uiso 1 1 calc R U . . .
C416 C 0.5002(2) 0.5952(2) 0.32528(18) 0.0364(7) Uani 1 1 d . . . . .
H416 H 0.5475 0.6155 0.3046 0.044 Uiso 1 1 calc R U . . .
O42 O 0.66916(13) 0.35185(13) 0.21375(9) 0.0216(4) Uani 1 1 d . . . . .
C420 C 0.7130(2) 0.40691(18) 0.27116(14) 0.0218(5) Uani 1 1 d . . . . .
C421 C 0.8251(2) 0.41548(18) 0.29135(15) 0.0235(6) Uani 1 1 d . . . . .
C422 C 0.8706(2) 0.4102(2) 0.23755(17) 0.0299(6) Uani 1 1 d . . . . .
H422 H 0.8308 0.4021 0.1885 0.036 Uiso 1 1 calc R U . . .
C423 C 0.9740(2) 0.4168(2) 0.2550(2) 0.0406(8) Uani 1 1 d . . . . .
H423 H 1.0047 0.4163 0.2181 0.049 Uiso 1 1 calc R U . . .
C424 C 1.0325(2) 0.4240(2) 0.3259(2) 0.0424(9) Uani 1 1 d . . . . .
H424 H 1.1032 0.4278 0.3377 0.051 Uiso 1 1 calc R U . . .
C425 C 0.9884(2) 0.4257(2) 0.37962(19) 0.0371(8) Uani 1 1 d . . . . .
H425 H 1.0287 0.4288 0.4282 0.045 Uiso 1 1 calc R U . . .
C426 C 0.8850(2) 0.4228(2) 0.36276(16) 0.0288(6) Uani 1 1 d . . . . .
H426 H 0.8548 0.4258 0.4001 0.035 Uiso 1 1 calc R U . . .
O43 O 0.70764(17) 0.53645(15) 0.43705(11) 0.0361(5) Uani 1 1 d . . . . .
C430 C 0.7145(2) 0.5342(2) 0.37630(16) 0.0265(6) Uani 1 1 d . . . . .
C431 C 0.7717(2) 0.61140(19) 0.36250(16) 0.0268(6) Uani 1 1 d . . . . .
C432 C 0.8372(2) 0.6686(2) 0.42096(18) 0.0336(7) Uani 1 1 d . . . . .
H432 H 0.8487 0.6556 0.4681 0.040 Uiso 1 1 calc R U . . .
C433 C 0.8858(3) 0.7446(2) 0.4110(2) 0.0420(8) Uani 1 1 d . . . . .
H433 H 0.9308 0.7835 0.4512 0.050 Uiso 1 1 calc R U . . .
C434 C 0.8687(3) 0.7636(2) 0.3424(2) 0.0423(8) Uani 1 1 d . . . . .
H434 H 0.9013 0.8162 0.3356 0.051 Uiso 1 1 calc R U . . .
C435 C 0.8045(2) 0.7068(2) 0.28366(19) 0.0370(7) Uani 1 1 d . . . . .
H435 H 0.7937 0.7197 0.2366 0.044 Uiso 1 1 calc R U . . .
C436 C 0.7562(2) 0.6311(2) 0.29355(17) 0.0314(7) Uani 1 1 d . . . . .
H436 H 0.7120 0.5920 0.2531 0.038 Uiso 1 1 calc R U . . .
O1 O 0.3342(4) -0.0695(4) 0.2723(3) 0.0509(13) Uiso 0.5 1 d D . P B 1
H1 H 0.3754 -0.0542 0.3135 0.076 Uiso 0.5 1 calc R U P B 1
C2 C 0.2436(5) -0.1057(4) 0.2783(5) 0.049(2) Uiso 0.5 1 d D . P B 1
H2A H 0.2580 -0.1569 0.3056 0.059 Uiso 0.5 1 calc R U P B 1
H2B H 0.1979 -0.1303 0.2296 0.059 Uiso 0.5 1 calc R U P B 1
C3 C 0.1938(5) -0.0324(5) 0.3161(4) 0.0473(18) Uiso 0.5 1 d D . P B 1
H3A H 0.1318 -0.0585 0.3198 0.071 Uiso 0.5 1 calc R U P B 1
H3B H 0.2387 -0.0087 0.3646 0.071 Uiso 0.5 1 calc R U P B 1
H3C H 0.1786 0.0179 0.2888 0.071 Uiso 0.5 1 calc R U P B 1
O4 O 0.4640(4) -0.0209(3) 0.4074(3) 0.0535(13) Uiso 0.5 1 d D . P C 1
H4 H 0.5021 0.0252 0.4123 0.080 Uiso 0.5 1 calc R U P C 1
C5 C 0.5214(5) -0.0932(5) 0.4340(4) 0.0496(18) Uiso 0.5 1 d D . P C 1
H5A H 0.4758 -0.1437 0.4352 0.060 Uiso 0.5 1 calc R U P C 1
H5B H 0.5640 -0.0703 0.4841 0.060 Uiso 0.5 1 calc R U P C 1
C6 C 0.5865(7) -0.1302(6) 0.3890(6) 0.077(3) Uiso 0.5 1 d D . P C 1
H6A H 0.6246 -0.1798 0.4094 0.116 Uiso 0.5 1 calc R U P C 1
H6B H 0.5447 -0.1541 0.3396 0.116 Uiso 0.5 1 calc R U P C 1
H6C H 0.6328 -0.0808 0.3884 0.116 Uiso 0.5 1 calc R U P C 1
O1' O 0.3828(3) -0.0920(3) 0.2762(2) 0.0340(10) Uiso 0.5 1 d D . P B 2
H1' H 0.4400 -0.0838 0.3064 0.051 Uiso 0.5 1 calc R U P B 2
C2' C 0.3113(4) -0.1088(5) 0.3113(3) 0.0491(18) Uiso 0.5 1 d D . P B 2
H2'A H 0.3300 -0.0699 0.3598 0.059 Uiso 0.5 1 calc R U P B 2
H2'B H 0.3114 -0.1739 0.3171 0.059 Uiso 0.5 1 calc R U P B 2
C3' C 0.2087(4) -0.0879(6) 0.2687(4) 0.054(2) Uiso 0.5 1 d D . P B 2
H3'A H 0.1609 -0.0999 0.2938 0.081 Uiso 0.5 1 calc R U P B 2
H3'B H 0.2084 -0.0231 0.2635 0.081 Uiso 0.5 1 calc R U P B 2
H3'C H 0.1899 -0.1270 0.2209 0.081 Uiso 0.5 1 calc R U P B 2
O4' O 0.5642(4) -0.0661(4) 0.3817(3) 0.0546(14) Uiso 0.5 1 d D . P D 2
H4' H 0.5773 -0.0112 0.4029 0.082 Uiso 0.5 1 calc R U P D 2
C5' C 0.6051(6) -0.1259(6) 0.4312(5) 0.060(2) Uiso 0.5 1 d D . P D 2
H5'A H 0.5936 -0.1899 0.4045 0.072 Uiso 0.5 1 calc R U P D 2
H5'B H 0.5679 -0.1204 0.4670 0.072 Uiso 0.5 1 calc R U P D 2
C6' C 0.7096(5) -0.1098(7) 0.4694(4) 0.073(3) Uiso 0.5 1 d D . P D 2
H6'A H 0.7303 -0.1542 0.5019 0.109 Uiso 0.5 1 calc R U P D 2
H6'B H 0.7479 -0.1170 0.4349 0.109 Uiso 0.5 1 calc R U P D 2
H6'C H 0.7222 -0.0472 0.4976 0.109 Uiso 0.5 1 calc R U P D 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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
O41 Nd1 O12 79.14(7) . .
O41 Nd1 O21 141.70(6) . .
O12 Nd1 O21 80.59(6) . .
O41 Nd1 O22 148.57(7) . .
O12 Nd1 O22 124.31(6) . .
O21 Nd1 O22 68.40(6) . .
O41 Nd1 O42 69.70(6) . .
O12 Nd1 O42 84.86(6) . .
O21 Nd1 O42 76.41(6) . .
O22 Nd1 O42 127.44(6) . .
O41 Nd1 O11 96.23(6) . .
O12 Nd1 O11 68.68(6) . .
O21 Nd1 O11 106.12(6) . .
O22 Nd1 O11 76.92(6) . .
O42 Nd1 O11 152.24(6) . .
O41 Nd1 O32 74.75(6) . .
O12 Nd1 O32 128.60(6) . .
O21 Nd1 O32 141.74(6) . .
O22 Nd1 O32 74.01(6) . .
O42 Nd1 O32 124.20(6) . .
O11 Nd1 O32 71.11(6) . .
O41 Nd1 O31 89.79(7) . .
O12 Nd1 O31 155.49(6) . .
O21 Nd1 O31 95.58(6) . .
O22 Nd1 O31 75.12(6) . .
O42 Nd1 O31 70.75(6) . .
O11 Nd1 O31 134.85(6) . .
O32 Nd1 O31 67.52(6) . .
O41 Nd1 Rb1 114.03(5) . .
O12 Nd1 Rb1 111.32(4) . .
O21 Nd1 Rb1 103.52(4) . .
O22 Nd1 Rb1 41.77(4) . .
O42 Nd1 Rb1 163.70(5) . .
O11 Nd1 Rb1 43.87(4) . .
O32 Nd1 Rb1 47.12(4) . .
O31 Nd1 Rb1 93.15(5) . .
O1 Rb1 O23 144.43(11) . 2_655
O1 Rb1 O22 130.59(11) . .
O23 Rb1 O22 83.97(5) 2_655 .
O23 Rb1 O1' 150.44(10) 2_655 .
O22 Rb1 O1' 118.40(9) . .
O1 Rb1 O11 129.45(11) . .
O23 Rb1 O11 68.58(5) 2_655 .
O22 Rb1 O11 63.32(5) . .
O1' Rb1 O11 137.16(10) . .
O1 Rb1 O32 87.31(11) . .
O23 Rb1 O32 123.22(5) 2_655 .
O22 Rb1 O32 59.58(5) . .
O1' Rb1 O32 86.07(9) . .
O11 Rb1 O32 56.82(5) . .
O1 Rb1 C112 99.23(11) . .
O23 Rb1 C112 62.66(6) 2_655 .
O22 Rb1 C112 118.66(6) . .
O1' Rb1 C112 114.39(10) . .
O11 Rb1 C112 57.13(6) . .
O32 Rb1 C112 96.58(6) . .
O1 Rb1 C222 89.50(11) . .
O23 Rb1 C222 110.92(6) 2_655 .
O22 Rb1 C222 52.94(6) . .
O1' Rb1 C222 74.36(9) . .
O11 Rb1 C222 115.41(6) . .
O32 Rb1 C222 81.70(6) . .
C112 Rb1 C222 171.03(7) . .
O1 Rb1 C212 94.58(12) . 2_655
O23 Rb1 C212 65.32(6) 2_655 2_655
O22 Rb1 C212 102.81(6) . 2_655
O1' Rb1 C212 89.62(10) . 2_655
O11 Rb1 C212 133.04(6) . 2_655
O32 Rb1 C212 156.12(6) . 2_655
C112 Rb1 C212 106.56(7) . 2_655
C222 Rb1 C212 74.53(6) . 2_655
O1 Rb1 C221 111.44(11) . .
O23 Rb1 C221 89.71(5) 2_655 .
O22 Rb1 C221 39.60(5) . .
O1' Rb1 C221 96.28(9) . .
O11 Rb1 C221 101.91(5) . .
O32 Rb1 C221 87.30(5) . .
C112 Rb1 C221 149.25(6) . .
C222 Rb1 C221 22.34(6) . .
C212 Rb1 C221 69.82(6) 2_655 .
O1 Rb1 C220 127.51(11) . .
O23 Rb1 C220 82.59(5) 2_655 .
O22 Rb1 C220 16.71(5) . .
O1' Rb1 C220 113.03(9) . .
O11 Rb1 C220 78.43(5) . .
O32 Rb1 C220 73.03(5) . .
C112 Rb1 C220 130.43(6) . .
C222 Rb1 C220 40.64(6) . .
C212 Rb1 C220 87.21(6) 2_655 .
C221 Rb1 C220 23.53(5) . .
O1 Rb1 C111 103.33(11) . .
O23 Rb1 C111 71.52(6) 2_655 .
O22 Rb1 C111 102.32(5) . .
O1' Rb1 C111 117.44(9) . .
O11 Rb1 C111 39.01(5) . .
O32 Rb1 C111 75.60(5) . .
C112 Rb1 C111 21.68(6) . .
C222 Rb1 C111 153.18(6) . .
C212 Rb1 C111 126.61(6) 2_655 .
C221 Rb1 C111 140.33(6) . .
C220 Rb1 C111 117.16(5) . .
C110 C11 C120 121.1(2) . .
C110 C11 C130 117.5(2) . .
C120 C11 C130 121.1(2) . .
C110 O11 Nd1 131.53(16) . .
C110 O11 Rb1 124.04(15) . .
Nd1 O11 Rb1 100.75(6) . .
O11 C110 C11 124.6(2) . .
O11 C110 C111 115.5(2) . .
C11 C110 C111 119.9(2) . .
C116 C111 C112 119.1(3) . .
C116 C111 C110 119.1(2) . .
C112 C111 C110 121.6(2) . .
C116 C111 Rb1 127.11(19) . .
C112 C111 Rb1 62.61(14) . .
C110 C111 Rb1 79.80(14) . .
C113 C112 C111 120.7(3) . .
C113 C112 Rb1 111.44(19) . .
C111 C112 Rb1 95.71(16) . .
C113 C112 H112 119.6 . .
C111 C112 H112 119.6 . .
Rb1 C112 H112 62.0 . .
C114 C113 C112 119.6(3) . .
C114 C113 H113 120.2 . .
C112 C113 H113 120.2 . .
C115 C114 C113 120.0(3) . .
C115 C114 H114 120.0 . .
C113 C114 H114 120.0 . .
C114 C115 C116 120.9(3) . .
C114 C115 H115 119.6 . .
C116 C115 H115 119.6 . .
C111 C116 C115 119.8(3) . .
C111 C116 H116 120.1 . .
C115 C116 H116 120.1 . .
C120 O12 Nd1 138.92(17) . .
O12 C120 C11 123.5(2) . .
O12 C120 C121 115.5(2) . .
C11 C120 C121 121.0(2) . .
C126 C121 C122 118.8(3) . .
C126 C121 C120 121.1(2) . .
C122 C121 C120 119.6(2) . .
C123 C122 C121 120.5(3) . .
C123 C122 H122 119.7 . .
C121 C122 H122 119.7 . .
C122 C123 C124 120.6(3) . .
C122 C123 H123 119.7 . .
C124 C123 H123 119.7 . .
C123 C124 C125 119.7(3) . .
C123 C124 H124 120.1 . .
C125 C124 H124 120.1 . .
C124 C125 C126 119.7(3) . .
C124 C125 H125 120.2 . .
C126 C125 H125 120.2 . .
C121 C126 C125 120.6(3) . .
C121 C126 H126 119.7 . .
C125 C126 H126 119.7 . .
O13 C130 C131 119.8(2) . .
O13 C130 C11 120.4(2) . .
C131 C130 C11 119.6(2) . .
C136 C131 C132 118.8(3) . .
C136 C131 C130 123.0(2) . .
C132 C131 C130 118.2(2) . .
C133 C132 C131 120.1(3) . .
C133 C132 H132 119.9 . .
C131 C132 H132 119.9 . .
C134 C133 C132 120.3(3) . .
C134 C133 H133 119.8 . .
C132 C133 H133 119.8 . .
C133 C134 C135 120.1(3) . .
C133 C134 H134 120.0 . .
C135 C134 H134 120.0 . .
C134 C135 C136 120.4(3) . .
C134 C135 H135 119.8 . .
C136 C135 H135 119.8 . .
C135 C136 C131 120.3(3) . .
C135 C136 H136 119.8 . .
C131 C136 H136 119.8 . .
C220 C21 C210 121.4(2) . .
C220 C21 C230 120.8(2) . .
C210 C21 C230 117.8(2) . .
C210 O21 Nd1 132.44(16) . .
O21 C210 C21 124.3(2) . .
O21 C210 C211 115.6(2) . .
C21 C210 C211 120.1(2) . .
C212 C211 C216 119.9(2) . .
C212 C211 C210 120.7(2) . .
C216 C211 C210 119.3(2) . .
C211 C212 C213 119.9(3) . .
C211 C212 Rb1 99.95(18) . 2_655
C213 C212 Rb1 93.8(2) . 2_655
C211 C212 H212 120.1 . .
C213 C212 H212 120.1 . .
Rb1 C212 H212 76.2 2_655 .
C212 C213 C214 120.0(3) . .
C212 C213 H213 120.0 . .
C214 C213 H213 120.0 . .
C215 C214 C213 120.2(3) . .
C215 C214 H214 119.9 . .
C213 C214 H214 119.9 . .
C214 C215 C216 119.9(3) . .
C214 C215 H215 120.0 . .
C216 C215 H215 120.0 . .
C215 C216 C211 120.1(3) . .
C215 C216 H216 120.0 . .
C211 C216 H216 120.0 . .
C220 O22 Nd1 132.96(16) . .
C220 O22 Rb1 123.39(16) . .
Nd1 O22 Rb1 103.61(6) . .
O22 C220 C21 124.7(2) . .
O22 C220 C221 114.6(2) . .
C21 C220 C221 120.7(2) . .
O22 C220 Rb1 39.90(12) . .
C21 C220 Rb1 157.16(17) . .
C221 C220 Rb1 77.16(13) . .
C222 C221 C226 119.3(2) . .
C222 C221 C220 118.8(2) . .
C226 C221 C220 121.9(2) . .
C222 C221 Rb1 70.28(14) . .
C226 C221 Rb1 120.84(15) . .
C220 C221 Rb1 79.31(13) . .
C223 C222 C221 120.3(3) . .
C223 C222 Rb1 114.49(18) . .
C221 C222 Rb1 87.37(15) . .
C223 C222 H222 119.9 . .
C221 C222 H222 119.9 . .
Rb1 C222 H222 68.3 . .
C222 C223 C224 119.9(3) . .
C222 C223 H223 120.1 . .
C224 C223 H223 120.1 . .
C225 C224 C223 120.3(3) . .
C225 C224 H224 119.9 . .
C223 C224 H224 119.9 . .
C224 C225 C226 120.5(3) . .
C224 C225 H225 119.8 . .
C226 C225 H225 119.8 . .
C225 C226 C221 119.8(3) . .
C225 C226 H226 120.1 . .
C221 C226 H226 120.1 . .
C230 O23 Rb1 152.18(16) . 2_655
O23 C230 C21 120.8(2) . .
O23 C230 C231 119.2(2) . .
C21 C230 C231 120.0(2) . .
C236 C231 C232 119.4(2) . .
C236 C231 C230 121.2(2) . .
C232 C231 C230 119.3(2) . .
C233 C232 C231 120.7(3) . .
C233 C232 H232 119.7 . .
C231 C232 H232 119.7 . .
C232 C233 C234 119.7(3) . .
C232 C233 H233 120.1 . .
C234 C233 H233 120.1 . .
C235 C234 C233 120.1(3) . .
C235 C234 H234 119.9 . .
C233 C234 H234 119.9 . .
C234 C235 C236 120.5(3) . .
C234 C235 H235 119.8 . .
C236 C235 H235 119.8 . .
C235 C236 C231 119.6(3) . .
C235 C236 H236 120.2 . .
C231 C236 H236 120.2 . .
C320 C31 C310 120.3(2) . .
C320 C31 C330 118.6(2) . .
C310 C31 C330 121.0(2) . .
C310 O31 Nd1 136.52(17) . .
O31 C310 C31 124.1(2) . .
O31 C310 C311 115.5(2) . .
C31 C310 C311 120.4(2) . .
C316 C311 C312 119.1(2) . .
C316 C311 C310 121.9(2) . .
C312 C311 C310 119.0(2) . .
C313 C312 C311 120.4(3) . .
C313 C312 H312 119.8 . .
C311 C312 H312 119.8 . .
C314 C313 C312 119.9(3) . .
C314 C313 H313 120.1 . .
C312 C313 H313 120.1 . .
C315 C314 C313 120.3(3) . .
C315 C314 H314 119.9 . .
C313 C314 H314 119.9 . .
C314 C315 C316 119.8(3) . .
C314 C315 H315 120.1 . .
C316 C315 H315 120.1 . .
C311 C316 C315 120.5(3) . .
C311 C316 H316 119.7 . .
C315 C316 H316 119.7 . .
C320 O32 Nd1 127.06(16) . .
C320 O32 Rb1 134.23(16) . .
Nd1 O32 Rb1 96.84(5) . .
O32 C320 C31 123.2(2) . .
O32 C320 C31' 115.8(3) . .
C31 C320 C31' 120.8(3) . .
O32 C320 C321 114.4(3) . .
C31 C320 C321 121.5(3) . .
C326 C321 C322 117.4(5) . .
C326 C321 C320 124.4(5) . .
C322 C321 C320 117.9(5) . .
C323 C322 C321 121.4(6) . .
C323 C322 H322 119.3 . .
C321 C322 H322 119.3 . .
C324 C323 C322 120.0(6) . .
C324 C323 H323 120.0 . .
C322 C323 H323 120.0 . .
C323 C324 C325 119.7(6) . .
C323 C324 H324 120.1 . .
C325 C324 H324 120.1 . .
C326 C325 C324 121.0(6) . .
C326 C325 H325 119.5 . .
C324 C325 H325 119.5 . .
C325 C326 C321 120.5(6) . .
C325 C326 H326 119.8 . .
C321 C326 H326 119.8 . .
C32' C31' C36' 120.5(6) . .
C32' C31' C320 120.1(5) . .
C36' C31' C320 118.7(5) . .
C31' C32' C33' 119.7(7) . .
C31' C32' H32' 120.2 . .
C33' C32' H32' 120.2 . .
C34' C33' C32' 119.9(8) . .
C34' C33' H33' 120.1 . .
C32' C33' H33' 120.1 . .
C35' C34' C33' 121.3(8) . .
C35' C34' H34' 119.4 . .
C33' C34' H34' 119.4 . .
C34' C35' C36' 120.2(8) . .
C34' C35' H35' 119.9 . .
C36' C35' H35' 119.9 . .
C35' C36' C31' 118.4(7) . .
C35' C36' H36' 120.8 . .
C31' C36' H36' 120.8 . .
O33 C330 C31 121.9(2) . .
O33 C330 C331 118.1(2) . .
C31 C330 C331 119.9(2) . .
C336 C331 C332 119.4(3) . .
C336 C331 C330 121.6(2) . .
C332 C331 C330 118.6(3) . .
C333 C332 C331 120.1(3) . .
C333 C332 H332 119.9 . .
C331 C332 H332 119.9 . .
C334 C333 C332 119.9(3) . .
C334 C333 H333 120.0 . .
C332 C333 H333 120.0 . .
C335 C334 C333 120.3(3) . .
C335 C334 H334 119.8 . .
C333 C334 H334 119.8 . .
C334 C335 C336 120.2(3) . .
C334 C335 H335 119.9 . .
C336 C335 H335 119.9 . .
C335 C336 C331 119.9(3) . .
C335 C336 H336 120.0 . .
C331 C336 H336 120.0 . .
C420 C41 C410 120.1(2) . .
C420 C41 C430 122.2(2) . .
C410 C41 C430 117.6(2) . .
C410 O41 Nd1 137.57(18) . .
O41 C410 C41 123.3(3) . .
O41 C410 C411 115.6(2) . .
C41 C410 C411 121.1(2) . .
C412 C411 C416 119.3(3) . .
C412 C411 C410 119.1(3) . .
C416 C411 C410 121.4(3) . .
C411 C412 C413 120.4(4) . .
C411 C412 H412 119.8 . .
C413 C412 H412 119.8 . .
C414 C413 C412 119.2(4) . .
C414 C413 H413 120.4 . .
C412 C413 H413 120.4 . .
C415 C414 C413 120.7(3) . .
C415 C414 H414 119.7 . .
C413 C414 H414 119.7 . .
C414 C415 C416 119.9(4) . .
C414 C415 H415 120.0 . .
C416 C415 H415 120.0 . .
C411 C416 C415 120.4(3) . .
C411 C416 H416 119.8 . .
C415 C416 H416 119.8 . .
C420 O42 Nd1 133.24(16) . .
O42 C420 C41 123.9(2) . .
O42 C420 C421 116.0(2) . .
C41 C420 C421 120.1(2) . .
C422 C421 C426 118.9(3) . .
C422 C421 C420 119.5(2) . .
C426 C421 C420 121.5(3) . .
C421 C422 C423 120.4(3) . .
C421 C422 H422 119.8 . .
C423 C422 H422 119.8 . .
C424 C423 C422 120.1(3) . .
C424 C423 H423 120.0 . .
C422 C423 H423 120.0 . .
C425 C424 C423 120.2(3) . .
C425 C424 H424 119.9 . .
C423 C424 H424 119.9 . .
C424 C425 C426 119.9(3) . .
C424 C425 H425 120.0 . .
C426 C425 H425 120.0 . .
C425 C426 C421 120.4(3) . .
C425 C426 H426 119.8 . .
C421 C426 H426 119.8 . .
O43 C430 C41 120.5(3) . .
O43 C430 C431 119.1(3) . .
C41 C430 C431 120.3(3) . .
C432 C431 C436 119.1(3) . .
C432 C431 C430 118.5(3) . .
C436 C431 C430 122.2(3) . .
C431 C432 C433 120.4(3) . .
C431 C432 H432 119.8 . .
C433 C432 H432 119.8 . .
C434 C433 C432 119.7(3) . .
C434 C433 H433 120.1 . .
C432 C433 H433 120.1 . .
C435 C434 C433 120.5(3) . .
C435 C434 H434 119.8 . .
C433 C434 H434 119.8 . .
C436 C435 C434 119.8(3) . .
C436 C435 H435 120.1 . .
C434 C435 H435 120.1 . .
C435 C436 C431 120.6(3) . .
C435 C436 H436 119.7 . .
C431 C436 H436 119.7 . .
C2 O1 Rb1 127.0(5) . .
C2 O1 H1 109.5 . .
Rb1 O1 H1 120.2 . .
O1 C2 C3 110.7(4) . .
O1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
O1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 O4 H4 109.5 . .
O4 C5 C6 112.5(6) . .
O4 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
O4 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2' O1' Rb1 128.5(3) . .
C2' O1' H1' 109.5 . .
Rb1 O1' H1' 114.0 . .
O1' C2' C3' 110.9(4) . .
O1' C2' H2'A 109.5 . .
C3' C2' H2'A 109.5 . .
O1' C2' H2'B 109.5 . .
C3' C2' H2'B 109.5 . .
H2'A C2' H2'B 108.0 . .
C2' C3' H3'A 109.5 . .
C2' C3' H3'B 109.5 . .
H3'A C3' H3'B 109.5 . .
C2' C3' H3'C 109.5 . .
H3'A C3' H3'C 109.5 . .
H3'B C3' H3'C 109.5 . .
C5' O4' H4' 109.5 . .
O4' C5' C6' 115.8(7) . .
O4' C5' H5'A 108.3 . .
C6' C5' H5'A 108.3 . .
O4' C5' H5'B 108.3 . .
C6' C5' H5'B 108.3 . .
H5'A C5' H5'B 107.4 . .
C5' C6' H6'A 109.5 . .
C5' C6' H6'B 109.5 . .
H6'A C6' H6'B 109.5 . .
C5' C6' H6'C 109.5 . .
H6'A C6' H6'C 109.5 . .
H6'B C6' H6'C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O41 2.3895(18) .
Nd1 O12 2.3980(18) .
Nd1 O21 2.4002(17) .
Nd1 O22 2.4166(17) .
Nd1 O42 2.4169(17) .
Nd1 O11 2.4363(16) .
Nd1 O32 2.4500(18) .
Nd1 O31 2.4503(17) .
Nd1 Rb1 4.1340(3) .
Rb1 O1 2.772(5) .
Rb1 O23 2.8221(19) 2_655
Rb1 O22 2.8332(17) .
Rb1 O1' 2.863(4) .
Rb1 O11 2.9161(18) .
Rb1 O32 3.0510(18) .
Rb1 C112 3.336(3) .
Rb1 C222 3.448(3) .
Rb1 C212 3.534(3) 2_655
Rb1 C221 3.659(2) .
Rb1 C220 3.688(2) .
Rb1 C111 3.739(3) .
C11 C110 1.410(4) .
C11 C120 1.422(3) .
C11 C130 1.498(3) .
O11 C110 1.270(3) .
C110 C111 1.510(3) .
C111 C116 1.388(4) .
C111 C112 1.388(4) .
C112 C113 1.388(4) .
C112 H112 0.9500 .
C113 C114 1.382(5) .
C113 H113 0.9500 .
C114 C115 1.369(5) .
C114 H114 0.9500 .
C115 C116 1.388(4) .
C115 H115 0.9500 .
C116 H116 0.9500 .
O12 C120 1.263(3) .
C120 C121 1.490(4) .
C121 C126 1.388(4) .
C121 C122 1.389(4) .
C122 C123 1.377(4) .
C122 H122 0.9500 .
C123 C124 1.379(4) .
C123 H123 0.9500 .
C124 C125 1.385(4) .
C124 H124 0.9500 .
C125 C126 1.392(4) .
C125 H125 0.9500 .
C126 H126 0.9500 .
O13 C130 1.220(3) .
C130 C131 1.497(4) .
C131 C136 1.384(4) .
C131 C132 1.398(4) .
C132 C133 1.384(4) .
C132 H132 0.9500 .
C133 C134 1.367(5) .
C133 H133 0.9500 .
C134 C135 1.378(5) .
C134 H134 0.9500 .
C135 C136 1.380(4) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C21 C220 1.407(3) .
C21 C210 1.431(4) .
C21 C230 1.486(3) .
O21 C210 1.260(3) .
C210 C211 1.500(3) .
C211 C212 1.385(4) .
C211 C216 1.387(4) .
C212 C213 1.386(4) .
C212 Rb1 3.534(3) 2_655
C212 H212 0.9500 .
C213 C214 1.387(5) .
C213 H213 0.9500 .
C214 C215 1.376(5) .
C214 H214 0.9500 .
C215 C216 1.386(4) .
C215 H215 0.9500 .
C216 H216 0.9500 .
O22 C220 1.270(3) .
C220 C221 1.498(4) .
C221 C222 1.392(4) .
C221 C226 1.397(4) .
C222 C223 1.385(4) .
C222 H222 0.9500 .
C223 C224 1.385(5) .
C223 H223 0.9500 .
C224 C225 1.374(5) .
C224 H224 0.9500 .
C225 C226 1.385(4) .
C225 H225 0.9500 .
C226 H226 0.9500 .
O23 C230 1.227(3) .
O23 Rb1 2.8221(19) 2_655
C230 C231 1.497(4) .
C231 C236 1.394(4) .
C231 C232 1.394(3) .
C232 C233 1.379(4) .
C232 H232 0.9500 .
C233 C234 1.387(4) .
C233 H233 0.9500 .
C234 C235 1.382(4) .
C234 H234 0.9500 .
C235 C236 1.388(4) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C31 C320 1.424(4) .
C31 C310 1.431(4) .
C31 C330 1.480(4) .
O31 C310 1.259(3) .
C310 C311 1.502(3) .
C311 C316 1.388(4) .
C311 C312 1.389(4) .
C312 C313 1.389(4) .
C312 H312 0.9500 .
C313 C314 1.384(4) .
C313 H313 0.9500 .
C314 C315 1.377(4) .
C314 H314 0.9500 .
C315 C316 1.391(4) .
C315 H315 0.9500 .
C316 H316 0.9500 .
O32 C320 1.258(3) .
C320 C31' 1.480(6) .
C320 C321 1.531(5) .
C321 C326 1.403(9) .
C321 C322 1.412(8) .
C322 C323 1.385(9) .
C322 H322 0.9500 .
C323 C324 1.371(9) .
C323 H323 0.9500 .
C324 C325 1.390(8) .
C324 H324 0.9500 .
C325 C326 1.377(9) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C31' C32' 1.367(9) .
C31' C36' 1.398(10) .
C32' C33' 1.389(10) .
C32' H32' 0.9500 .
C33' C34' 1.360(11) .
C33' H33' 0.9500 .
C34' C35' 1.355(11) .
C34' H34' 0.9500 .
C35' C36' 1.393(10) .
C35' H35' 0.9500 .
C36' H36' 0.9500 .
O33 C330 1.227(3) .
C330 C331 1.494(4) .
C331 C336 1.391(4) .
C331 C332 1.392(4) .
C332 C333 1.385(4) .
C332 H332 0.9500 .
C333 C334 1.380(5) .
C333 H333 0.9500 .
C334 C335 1.375(5) .
C334 H334 0.9500 .
C335 C336 1.385(4) .
C335 H335 0.9500 .
C336 H336 0.9500 .
C41 C420 1.422(4) .
C41 C410 1.432(4) .
C41 C430 1.491(4) .
O41 C410 1.262(3) .
C410 C411 1.496(4) .
C411 C412 1.378(5) .
C411 C416 1.384(5) .
C412 C413 1.398(5) .
C412 H412 0.9500 .
C413 C414 1.379(6) .
C413 H413 0.9500 .
C414 C415 1.368(6) .
C414 H414 0.9500 .
C415 C416 1.388(4) .
C415 H415 0.9500 .
C416 H416 0.9500 .
O42 C420 1.262(3) .
C420 C421 1.505(4) .
C421 C422 1.388(4) .
C421 C426 1.396(4) .
C422 C423 1.389(4) .
C422 H422 0.9500 .
C423 C424 1.383(5) .
C423 H423 0.9500 .
C424 C425 1.377(5) .
C424 H424 0.9500 .
C425 C426 1.389(4) .
C425 H425 0.9500 .
C426 H426 0.9500 .
O43 C430 1.229(3) .
C430 C431 1.502(4) .
C431 C432 1.386(4) .
C431 C436 1.396(4) .
C432 C433 1.387(5) .
C432 H432 0.9500 .
C433 C434 1.383(5) .
C433 H433 0.9500 .
C434 C435 1.379(5) .
C434 H434 0.9500 .
C435 C436 1.379(4) .
C435 H435 0.9500 .
C436 H436 0.9500 .
O1 C2 1.426(4) .
O1 H1 0.8400 .
C2 C3 1.505(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C5 1.418(4) .
O4 H4 0.8400 .
C5 C6 1.502(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O1' C2' 1.423(4) .
O1' H1' 0.8400 .
C2' C3' 1.499(3) .
C2' H2'A 0.9900 .
C2' H2'B 0.9900 .
C3' H3'A 0.9800 .
C3' H3'B 0.9800 .
C3' H3'C 0.9800 .
O4' C5' 1.425(5) .
O4' H4' 0.8400 .
C5' C6' 1.434(10) .
C5' H5'A 0.9900 .
C5' H5'B 0.9900 .
C6' H6'A 0.9800 .
C6' H6'B 0.9800 .
C6' H6'C 0.9800 .
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 H1 O4 0.84 1.88 2.720(7) 177.9
O1' H1' O4' 0.84 1.91 2.745(6) 174.8
O4 H4 O33 0.84 1.98 2.740(6) 150.1
O4' H4' O33 0.84 2.01 2.834(6) 168.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Nd1 O11 C110 C11 40.2(4) . .
Rb1 O11 C110 C11 -165.76(19) . .
Nd1 O11 C110 C111 -137.82(19) . .
Rb1 O11 C110 C111 16.2(3) . .
C120 C11 C110 O11 -5.3(4) . .
C130 C11 C110 O11 168.1(2) . .
C120 C11 C110 C111 172.7(2) . .
C130 C11 C110 C111 -13.9(4) . .
O11 C110 C111 C116 116.4(3) . .
C11 C110 C111 C116 -61.7(4) . .
O11 C110 C111 C112 -59.3(3) . .
C11 C110 C111 C112 122.6(3) . .
O11 C110 C111 Rb1 -10.56(19) . .
C11 C110 C111 Rb1 171.3(2) . .
C116 C111 C112 C113 -0.2(4) . .
C110 C111 C112 C113 175.5(3) . .
Rb1 C111 C112 C113 119.1(3) . .
C116 C111 C112 Rb1 -119.3(2) . .
C110 C111 C112 Rb1 56.4(2) . .
C111 C112 C113 C114 -0.7(4) . .
Rb1 C112 C113 C114 110.3(3) . .
C112 C113 C114 C115 0.9(5) . .
C113 C114 C115 C116 -0.3(6) . .
C112 C111 C116 C115 0.8(5) . .
C110 C111 C116 C115 -175.0(3) . .
Rb1 C111 C116 C115 -75.3(4) . .
C114 C115 C116 C111 -0.6(5) . .
Nd1 O12 C120 C11 5.4(4) . .
Nd1 O12 C120 C121 -171.95(18) . .
C110 C11 C120 O12 -17.4(4) . .
C130 C11 C120 O12 169.4(2) . .
C110 C11 C120 C121 159.9(2) . .
C130 C11 C120 C121 -13.3(4) . .
O12 C120 C121 C126 133.4(3) . .
C11 C120 C121 C126 -44.0(4) . .
O12 C120 C121 C122 -38.4(4) . .
C11 C120 C121 C122 144.1(3) . .
C126 C121 C122 C123 1.7(4) . .
C120 C121 C122 C123 173.8(3) . .
C121 C122 C123 C124 -1.6(5) . .
C122 C123 C124 C125 -0.4(5) . .
C123 C124 C125 C126 2.3(5) . .
C122 C121 C126 C125 0.2(4) . .
C120 C121 C126 C125 -171.7(3) . .
C124 C125 C126 C121 -2.2(5) . .
C110 C11 C130 O13 -55.4(4) . .
C120 C11 C130 O13 118.1(3) . .
C110 C11 C130 C131 121.5(3) . .
C120 C11 C130 C131 -65.1(3) . .
O13 C130 C131 C136 172.0(3) . .
C11 C130 C131 C136 -4.9(4) . .
O13 C130 C131 C132 -5.5(4) . .
C11 C130 C131 C132 177.6(2) . .
C136 C131 C132 C133 0.8(4) . .
C130 C131 C132 C133 178.4(3) . .
C131 C132 C133 C134 -0.6(5) . .
C132 C133 C134 C135 0.2(5) . .
C133 C134 C135 C136 0.0(6) . .
C134 C135 C136 C131 0.2(6) . .
C132 C131 C136 C135 -0.6(5) . .
C130 C131 C136 C135 -178.1(3) . .
Nd1 O21 C210 C21 33.1(3) . .
Nd1 O21 C210 C211 -144.87(18) . .
C220 C21 C210 O21 2.3(4) . .
C230 C21 C210 O21 179.1(2) . .
C220 C21 C210 C211 -179.9(2) . .
C230 C21 C210 C211 -3.1(3) . .
O21 C210 C211 C212 -62.1(3) . .
C21 C210 C211 C212 119.9(3) . .
O21 C210 C211 C216 114.2(3) . .
C21 C210 C211 C216 -63.9(3) . .
C216 C211 C212 C213 1.0(5) . .
C210 C211 C212 C213 177.2(3) . .
C216 C211 C212 Rb1 101.2(3) . 2_655
C210 C211 C212 Rb1 -82.6(2) . 2_655
C211 C212 C213 C214 -1.4(5) . .
Rb1 C212 C213 C214 -105.2(3) 2_655 .
C212 C213 C214 C215 0.8(6) . .
C213 C214 C215 C216 0.3(6) . .
C214 C215 C216 C211 -0.7(6) . .
C212 C211 C216 C215 0.1(5) . .
C210 C211 C216 C215 -176.2(3) . .
Nd1 O22 C220 C21 -25.7(4) . .
Rb1 O22 C220 C21 156.80(18) . .
Nd1 O22 C220 C221 155.59(16) . .
Rb1 O22 C220 C221 -21.9(3) . .
Nd1 O22 C220 Rb1 177.5(3) . .
C210 C21 C220 O22 -5.7(4) . .
C230 C21 C220 O22 177.6(2) . .
C210 C21 C220 C221 172.9(2) . .
C230 C21 C220 C221 -3.8(3) . .
C210 C21 C220 Rb1 34.9(6) . .
C230 C21 C220 Rb1 -141.8(3) . .
O22 C220 C221 C222 -46.1(3) . .
C21 C220 C221 C222 135.1(2) . .
Rb1 C220 C221 C222 -60.3(2) . .
O22 C220 C221 C226 134.0(2) . .
C21 C220 C221 C226 -44.7(3) . .
Rb1 C220 C221 C226 119.8(2) . .
O22 C220 C221 Rb1 14.19(18) . .
C21 C220 C221 Rb1 -164.5(2) . .
C226 C221 C222 C223 1.9(4) . .
C220 C221 C222 C223 -177.9(2) . .
Rb1 C221 C222 C223 117.0(3) . .
C226 C221 C222 Rb1 -115.0(2) . .
C220 C221 C222 Rb1 65.1(2) . .
C221 C222 C223 C224 -1.1(4) . .
Rb1 C222 C223 C224 100.9(3) . .
C222 C223 C224 C225 -0.7(4) . .
C223 C224 C225 C226 1.6(4) . .
C224 C225 C226 C221 -0.7(4) . .
C222 C221 C226 C225 -1.1(4) . .
C220 C221 C226 C225 178.8(2) . .
Rb1 C221 C226 C225 -84.4(3) . .
Rb1 O23 C230 C21 -21.1(5) 2_655 .
Rb1 O23 C230 C231 160.9(3) 2_655 .
C220 C21 C230 O23 126.4(3) . .
C210 C21 C230 O23 -50.4(3) . .
C220 C21 C230 C231 -55.5(3) . .
C210 C21 C230 C231 127.6(2) . .
O23 C230 C231 C236 157.7(3) . .
C21 C230 C231 C236 -20.3(4) . .
O23 C230 C231 C232 -20.8(4) . .
C21 C230 C231 C232 161.2(2) . .
C236 C231 C232 C233 0.2(4) . .
C230 C231 C232 C233 178.7(2) . .
C231 C232 C233 C234 -0.1(4) . .
C232 C233 C234 C235 -0.1(4) . .
C233 C234 C235 C236 0.3(5) . .
C234 C235 C236 C231 -0.2(4) . .
C232 C231 C236 C235 0.0(4) . .
C230 C231 C236 C235 -178.5(2) . .
Nd1 O31 C310 C31 0.4(4) . .
Nd1 O31 C310 C311 178.47(17) . .
C320 C31 C310 O31 15.2(4) . .
C330 C31 C310 O31 -168.0(3) . .
C320 C31 C310 C311 -162.8(2) . .
C330 C31 C310 C311 14.0(4) . .
O31 C310 C311 C316 -136.8(3) . .
C31 C310 C311 C316 41.3(4) . .
O31 C310 C311 C312 40.9(3) . .
C31 C310 C311 C312 -140.9(3) . .
C316 C311 C312 C313 -2.7(4) . .
C310 C311 C312 C313 179.5(2) . .
C311 C312 C313 C314 1.7(4) . .
C312 C313 C314 C315 0.5(4) . .
C313 C314 C315 C316 -1.8(4) . .
C312 C311 C316 C315 1.4(4) . .
C310 C311 C316 C315 179.2(2) . .
C314 C315 C316 C311 0.8(4) . .
Nd1 O32 C320 C31 -55.9(3) . .
Rb1 O32 C320 C31 104.7(3) . .
Nd1 O32 C320 C31' 129.8(4) . .
Rb1 O32 C320 C31' -69.6(4) . .
Nd1 O32 C320 C321 112.7(3) . .
Rb1 O32 C320 C321 -86.7(4) . .
C310 C31 C320 O32 13.2(4) . .
C330 C31 C320 O32 -163.7(3) . .
C310 C31 C320 C31' -172.9(4) . .
C330 C31 C320 C31' 10.2(5) . .
C310 C31 C320 C321 -154.7(4) . .
C330 C31 C320 C321 28.5(5) . .
O32 C320 C321 C326 -139.6(6) . .
C31 C320 C321 C326 29.2(8) . .
O32 C320 C321 C322 33.0(7) . .
C31 C320 C321 C322 -158.2(5) . .
C326 C321 C322 C323 -1.1(10) . .
C320 C321 C322 C323 -174.2(6) . .
C321 C322 C323 C324 -0.3(10) . .
C322 C323 C324 C325 -0.2(10) . .
C323 C324 C325 C326 1.9(10) . .
C324 C325 C326 C321 -3.3(11) . .
C322 C321 C326 C325 2.8(10) . .
C320 C321 C326 C325 175.5(6) . .
O32 C320 C31' C32' 34.8(8) . .
C31 C320 C31' C32' -139.6(6) . .
O32 C320 C31' C36' -135.2(5) . .
C31 C320 C31' C36' 50.4(8) . .
C36' C31' C32' C33' -0.4(11) . .
C320 C31' C32' C33' -170.3(6) . .
C31' C32' C33' C34' 1.6(12) . .
C32' C33' C34' C35' -0.3(13) . .
C33' C34' C35' C36' -2.2(13) . .
C34' C35' C36' C31' 3.3(12) . .
C32' C31' C36' C35' -2.0(11) . .
C320 C31' C36' C35' 168.0(6) . .
C320 C31 C330 O33 44.8(4) . .
C310 C31 C330 O33 -132.1(3) . .
C320 C31 C330 C331 -132.2(3) . .
C310 C31 C330 C331 50.9(4) . .
O33 C330 C331 C336 -147.7(3) . .
C31 C330 C331 C336 29.4(4) . .
O33 C330 C331 C332 25.1(4) . .
C31 C330 C331 C332 -157.8(3) . .
C336 C331 C332 C333 -0.9(4) . .
C330 C331 C332 C333 -173.8(3) . .
C331 C332 C333 C334 1.3(5) . .
C332 C333 C334 C335 -0.9(5) . .
C333 C334 C335 C336 0.1(5) . .
C334 C335 C336 C331 0.3(5) . .
C332 C331 C336 C335 0.1(4) . .
C330 C331 C336 C335 172.8(3) . .
Nd1 O41 C410 C41 -28.4(5) . .
Nd1 O41 C410 C411 149.8(2) . .
C420 C41 C410 O41 19.7(4) . .
C430 C41 C410 O41 -157.5(3) . .
C420 C41 C410 C411 -158.4(3) . .
C430 C41 C410 C411 24.4(4) . .
O41 C410 C411 C412 38.8(4) . .
C41 C410 C411 C412 -142.9(3) . .
O41 C410 C411 C416 -136.6(3) . .
C41 C410 C411 C416 41.6(4) . .
C416 C411 C412 C413 -3.7(5) . .
C410 C411 C412 C413 -179.3(3) . .
C411 C412 C413 C414 3.5(6) . .
C412 C413 C414 C415 -0.7(6) . .
C413 C414 C415 C416 -1.7(5) . .
C412 C411 C416 C415 1.2(5) . .
C410 C411 C416 C415 176.7(3) . .
C414 C415 C416 C411 1.5(5) . .
Nd1 O42 C420 C41 -41.9(4) . .
Nd1 O42 C420 C421 137.4(2) . .
C410 C41 C420 O42 13.8(4) . .
C430 C41 C420 O42 -169.2(3) . .
C410 C41 C420 C421 -165.5(3) . .
C430 C41 C420 C421 11.5(4) . .
O42 C420 C421 C422 35.6(4) . .
C41 C420 C421 C422 -145.1(3) . .
O42 C420 C421 C426 -140.3(3) . .
C41 C420 C421 C426 39.0(4) . .
C426 C421 C422 C423 -3.2(4) . .
C420 C421 C422 C423 -179.2(3) . .
C421 C422 C423 C424 3.2(5) . .
C422 C423 C424 C425 -0.7(5) . .
C423 C424 C425 C426 -1.8(5) . .
C424 C425 C426 C421 1.8(5) . .
C422 C421 C426 C425 0.7(4) . .
C420 C421 C426 C425 176.6(3) . .
C420 C41 C430 O43 -129.5(3) . .
C410 C41 C430 O43 47.6(4) . .
C420 C41 C430 C431 53.5(4) . .
C410 C41 C430 C431 -129.4(3) . .
O43 C430 C431 C432 17.6(4) . .
C41 C430 C431 C432 -165.4(3) . .
O43 C430 C431 C436 -158.0(3) . .
C41 C430 C431 C436 19.0(4) . .
C436 C431 C432 C433 0.5(5) . .
C430 C431 C432 C433 -175.2(3) . .
C431 C432 C433 C434 0.2(5) . .
C432 C433 C434 C435 -0.9(5) . .
C433 C434 C435 C436 0.8(5) . .
C434 C435 C436 C431 -0.1(5) . .
C432 C431 C436 C435 -0.6(5) . .
C430 C431 C436 C435 175.0(3) . .
Rb1 O1 C2 C3 -93.5(7) . .
Rb1 O1' C2' C3' 11.8(9) . .
