#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514852.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_1514852
loop_
_publ_author_name
'Allain, Clémence'
'Beer, Paul D.'
'Faulkner, Stephen'
'Jones, Michael W.'
'Kenwright, Alan M.'
'Kilah, Nathan L.'
'Knighton, Richard C.'
'Sørensen, Thomas Just'
'Tropiano, Manuel'
_publ_section_title
;
 Lanthanide appended rotaxanes respond to changing chloride concentration
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              489
_journal_paper_doi               10.1039/c2sc21614k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C70 H102 Lu4 N16 Na4 O31, 12(H2 O)'
_chemical_formula_sum            'C70 H126 Lu4 N16 Na4 O43'
_chemical_formula_weight         2671.69
_chemical_melting_point          ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2012-08-29
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 108.6904(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0616(2)
_cell_length_b                   14.9690(2)
_cell_length_c                   18.2262(3)
_cell_measurement_reflns_used    10960
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4667.84(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         105
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            84881
_diffrn_reflns_theta_full        26.949
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         5.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.313
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.63
_refine_diff_density_min         -3.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.0067457
_refine_ls_shift/su_mean         0.0000459
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.09P)² +*****P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1746
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1745
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9306
_reflns_number_total             10639
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.19
_oxford_diffrn_Wilson_scale      70.16
_oxford_refine_ls_r_factor_ref   0.0723
_oxford_refine_ls_scale          0.12582(7)
_oxford_reflns_number_all        10634
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '043mwj11 At 16:48 on 3/ 8'
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S
SUMFIX ELEMENT SCALES
RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S)
RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S)
RIDE C ( 12,X'S) H ( 122,X'S) H ( 121,X'S)
RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S)
RIDE C ( 17,X'S) H ( 172,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 182,X'S) H ( 181,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S)
RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S)
RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S)
RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S)
RIDE C ( 41,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 48,X'S) H ( 481,X'S) H ( 482,X'S)
RIDE C ( 49,X'S) H ( 492,X'S) H ( 491,X'S)
RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S)
RIDE O ( 63,X'S) H ( 631,X'S) H ( 632,X'S)
RIDE O ( 66,X'S) H ( 661,X'S) H ( 664,X'S)
RIDE O ( 67,X'S) H ( 671,X'S)
RIDE C ( 1,X'S) H ( 11,X'S)
RIDE O ( 10,X'S) H ( 101,X'S) H ( 103,X'S)
RIDE O ( 680,X'S) H (6801,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S)
RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S)
RIDE O ( 700,X'S) H (7011,X'S)
RIDE O ( 701,X'S) H (7012,X'S)
RIDE O ( 65,X'S) H ( 652,X'S) H ( 651,X'S)
RIDE O ( 681,X'S) H (6809,X'S)
RIDE O (1501,X'S) H (1505,X'S) H (1502,X'S) H (1503,X'S)
END
;
_iucr_refine_instructions_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = N(37) TO C(38)
U(IJ)'S 0.0, 0.010000 = C(38) TO C(39)
U(IJ)'S 0.0, 0.010000 = C(48) TO C(2)
U(IJ)'S 0.0, 0.010000 = N(34) TO C(48)
U(IJ)'S 0.0, 0.0020000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.0020000 = N(19) TO C(24)
VIBRATION 0.0, 0.020000 = C(24) TO C(25)
VIBRATION 0.0, 0.020000 = N(19) TO C(24)
DISTANCE 1.000000 , 0.200000 = C(36) TO H(361)
DISTANCE 1.000000 , 0.200000 = C(20) TO H(202)
DISTANCE 1.000000 , 0.200000 = C(24) TO H(241)
VIBRATION 0.0, 0.050000 = NA(1) TO O(701)
VIBRATION 0.0, 0.050000 = NA(1) TO O(700)
U(IJ)'S 0.0, 0.050000 = NA(1) TO O(700)
DISTANCE 2.700000 , 0.050000 = NA(1) TO O(700)
DISTANCE 0.850000 , 0.050000 = O(67) TO H(671)
ANGLE 120.000000 , 1.000000 = H(101) TO O(10) TO H(103)
U(IJ)'S 0.0, 0.010000 = O(30) TO C(31)
U(IJ)'S 0.0, 0.010000 = NA(60) TO O(681)
U(IJ)'S 0.0, 0.010000 = NA(60) TO O(680)
DISTANCE 0.90000 , 0.050000 = O(1501) TO H(1502)
DISTANCE 0.90000 , 0.050000 = O(1501) TO H(1505)
ANGLE 120.000000 , 1.000000 = H(1505) TO O(1501) TO H(1502)
DISTANCE 0.850000 , 0.050000 = O(1501) TO H(1503)
END
;
_cod_data_source_file            c2sc21614k.txt
_cod_data_source_block           Lu.5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary'
value 'Other' changed to 'other' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               1514852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,z+1/2
-x,y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Lu1 Lu 0.71271(2) 0.38085(2) 0.71768(2) 0.0136 1.0000 Uani . . .
O2 O 0.7242(4) 0.2434(5) 0.6608(4) 0.0194 1.0000 Uani . . .
C4 C 0.7889(6) 0.2184(7) 0.6550(6) 0.0218 1.0000 Uani . . .
O5 O 0.8050(5) 0.1398(5) 0.6394(5) 0.0316 1.0000 Uani . . .
C6 C 0.8553(6) 0.2865(7) 0.6721(7) 0.0221 1.0000 Uani . . .
N7 N 0.8293(5) 0.3799(6) 0.6725(5) 0.0177 1.0000 Uani . . .
C8 C 0.8963(6) 0.4304(7) 0.7261(6) 0.0216 1.0000 Uani . . .
C9 C 0.8709(7) 0.5216(7) 0.7475(6) 0.0210 1.0000 Uani . . .
N10 N 0.8093(5) 0.5118(6) 0.7859(5) 0.0202 1.0000 Uani . . .
C11 C 0.7667(7) 0.5966(8) 0.7790(6) 0.0237 1.0000 Uani . . .
C12 C 0.7066(8) 0.6052(7) 0.6985(7) 0.0286 1.0000 Uani . . .
N13 N 0.6484(5) 0.5346(6) 0.6816(5) 0.0161 1.0000 Uani . . .
C14 C 0.5950(6) 0.5468(7) 0.7272(6) 0.0192 1.0000 Uani . . .
C15 C 0.6268(6) 0.5048(7) 0.8072(6) 0.0185 1.0000 Uani . . .
O16 O 0.6047(5) 0.5353(5) 0.8604(4) 0.0264 1.0000 Uani . . .
C17 C 0.6017(6) 0.5410(7) 0.5971(6) 0.0191 1.0000 Uani . . .
C18 C 0.6460(7) 0.5011(7) 0.5476(6) 0.0189 1.0000 Uani . . .
N19 N 0.6688(5) 0.4075(6) 0.5692(5) 0.0176 1.0000 Uani . U .
C20 C 0.5995(6) 0.3495(7) 0.5363(6) 0.0180 1.0000 Uani D . .
C21 C 0.5491(6) 0.3451(7) 0.5892(6) 0.0200 1.0000 Uani . . .
O22 O 0.5878(4) 0.3402(5) 0.6618(4) 0.0203 1.0000 Uani . . .
O23 O 0.4773(4) 0.3435(5) 0.5622(4) 0.0200 1.0000 Uani . . .
C24 C 0.7308(6) 0.3810(6) 0.5351(6) 0.0169 1.0000 Uani D U .
C25 C 0.8102(6) 0.4193(7) 0.5932(6) 0.0186 1.0000 Uani . U .
C26 C 0.8464(7) 0.4893(9) 0.8699(6) 0.0286 1.0000 Uani . . .
C27 C 0.8919(7) 0.5650(9) 0.9192(7) 0.0292 1.0000 Uani . . .
O28 O 0.6935(4) 0.2521(6) 0.8068(5) 0.0282 1.0000 Uani . . .
Lu29 Lu 0.71279(2) 0.11182(2) 0.91542(2) 0.0145 1.0000 Uani . . .
O30 O 0.6673(4) 0.0598(4) 0.7921(4) 0.0174 1.0000 Uani . U .
C31 C 0.6242(6) -0.0093(7) 0.7714(6) 0.0188 1.0000 Uani . U .
O32 O 0.6002(5) -0.0382(5) 0.7039(4) 0.0258 1.0000 Uani . . .
N34 N 0.6506(5) -0.0419(5) 0.9127(5) 0.0159 1.0000 Uani . U .
C35 C 0.6055(6) -0.0485(7) 0.9670(6) 0.0191 1.0000 Uani . . .
C36 C 0.6511(7) -0.0086(7) 1.0451(6) 0.0215 1.0000 Uani D . .
N37 N 0.6710(5) 0.0868(6) 1.0367(5) 0.0203 1.0000 Uani . U .
C38 C 0.7340(6) 0.1139(7) 1.1077(6) 0.0215 1.0000 Uani . U .
C39 C 0.8136(6) 0.0810(8) 1.1016(6) 0.0215 1.0000 Uani . U .
N40 N 0.8311(5) 0.1186(5) 1.0335(5) 0.0157 1.0000 Uani . . .
C41 C 0.8969(6) 0.0691(8) 1.0201(6) 0.0232 1.0000 Uani . . .
C42 C 0.8730(6) -0.0222(7) 0.9845(6) 0.0219 1.0000 Uani . . .
N43 N 0.8112(5) -0.0158(6) 0.9077(5) 0.0178 1.0000 Uani . . .
C44 C 0.8479(7) 0.0073(7) 0.8468(7) 0.0229 1.0000 Uani . . .
C45 C 0.8916(7) -0.0675(8) 0.8283(6) 0.0253 1.0000 Uani . . .
C46 C 0.9250(9) -0.1279(9) 0.8121(8) 0.0368 1.0000 Uani . . .
C48 C 0.7102(8) -0.1120(8) 0.9291(6) 0.0292 1.0000 Uani . U .
C49 C 0.8522(6) 0.2134(7) 1.0475(7) 0.0219 1.0000 Uani . . .
C50 C 0.7848(6) 0.2788(7) 1.0210(6) 0.0192 1.0000 Uani . . .
O51 O 0.7200(4) 0.2488(5) 0.9752(4) 0.0188 1.0000 Uani . . .
O52 O 0.7964(5) 0.3567(6) 1.0440(6) 0.0355 1.0000 Uani . . .
C53 C 0.6006(6) 0.1425(8) 1.0254(6) 0.0201 1.0000 Uani . . .
C54 C 0.5498(6) 0.1450(7) 0.9410(6) 0.0202 1.0000 Uani . . .
O55 O 0.5873(4) 0.1468(5) 0.8917(4) 0.0233 1.0000 Uani . . .
O56 O 0.4774(4) 0.1482(5) 0.9237(4) 0.0202 1.0000 Uani . . .
C58 C 0.7679(5) 0.2484(7) 0.8331(6) 0.0164 1.0000 Uani . . .
Na60 Na 0.6206(3) 0.3302(3) 0.8811(3) 0.0269 1.0000 Uani . U .
O63 O 0.5770(6) 0.7766(6) 0.6981(5) 0.0367 1.0000 Uani . . .
O66 O 0.0552(5) 0.4035(7) 0.3769(6) 0.0415 1.0000 Uani . . .
O67 O 1.000000(10) 0.7074(9) 0.750000(10) 0.0524 1.0000 Uani DS T .
O3 O 0.8077(5) 0.3099(5) 0.8127(4) 0.0220 1.0000 Uani . . .
O4 O 0.6695(4) 0.4369(5) 0.8124(4) 0.0201 1.0000 Uani . . .
C1 C 0.9249(8) 0.6210(10) 0.9586(8) 0.0407 1.0000 Uani . . .
O10 O 0.9737(6) 0.7494(10) 0.4027(9) 0.0699 1.0000 Uani D . .
O12 O 0.8029(5) 0.1843(5) 0.8767(4) 0.0216 1.0000 Uani . . .
Na1 Na 0.6213(2) 0.1698(3) 0.6934(2) 0.0241 1.0000 Uani D U .
H61 H 0.8921 0.2732 0.7230 0.0270 1.0000 Uiso R . .
H62 H 0.8817 0.2801 0.6332 0.0268 1.0000 Uiso R . .
H81 H 0.9187 0.3956 0.7725 0.0260 1.0000 Uiso R . .
H82 H 0.9346 0.4396 0.6996 0.0261 1.0000 Uiso R . .
H91 H 0.9160 0.5518 0.7829 0.0250 1.0000 Uiso R . .
H92 H 0.8494 0.5558 0.7015 0.0250 1.0000 Uiso R . .
H111 H 0.8035 0.6452 0.7875 0.0289 1.0000 Uiso R . .
H112 H 0.7401 0.5981 0.8168 0.0291 1.0000 Uiso R . .
H141 H 0.5869 0.6112 0.7332 0.0228 1.0000 Uiso R . .
H142 H 0.5448 0.5197 0.6998 0.0230 1.0000 Uiso R . .
H201 H 0.6165 0.2895 0.5296 0.0221 1.0000 Uiso R . .
H202 H 0.5680 0.3740 0.4868 0.0222 1.0000 Uiso DR . .
H241 H 0.7202 0.4044 0.4836 0.0202 1.0000 Uiso DR . .
H242 H 0.7340 0.3157 0.5332 0.0200 1.0000 Uiso R . .
H251 H 0.8073 0.4853 0.5972 0.0219 1.0000 Uiso R . .
H252 H 0.8529 0.4066 0.5737 0.0221 1.0000 Uiso R . .
H261 H 0.8820 0.4387 0.8746 0.0351 1.0000 Uiso R . .
H262 H 0.8053 0.4722 0.8912 0.0350 1.0000 Uiso R . .
H351 H 0.5943 -0.1113 0.9728 0.0231 1.0000 Uiso R . .
H352 H 0.5566 -0.0165 0.9456 0.0231 1.0000 Uiso R . .
H361 H 0.6993 -0.0423 1.0658 0.0261 1.0000 Uiso DR . .
H362 H 0.6205 -0.0132 1.0802 0.0260 1.0000 Uiso R . .
H381 H 0.7246 0.0907 1.1540 0.0262 1.0000 Uiso R . .
H382 H 0.7350 0.1790 1.1103 0.0258 1.0000 Uiso R . .
H391 H 0.8549 0.1002 1.1483 0.0260 1.0000 Uiso R . .
H392 H 0.8129 0.0167 1.0978 0.0259 1.0000 Uiso R . .
H411 H 0.9384 0.0625 1.0691 0.0271 1.0000 Uiso R . .
H412 H 0.9166 0.1050 0.9853 0.0270 1.0000 Uiso R . .
H421 H 0.9181 -0.0521 0.9780 0.0270 1.0000 Uiso R . .
H422 H 0.8529 -0.0575 1.0186 0.0270 1.0000 Uiso R . .
H441 H 0.8829 0.0573 0.8655 0.0280 1.0000 Uiso R . .
H442 H 0.8062 0.0258 0.8001 0.0280 1.0000 Uiso R . .
H461 H 0.9421 -0.1827 0.7960 0.0440 1.0000 Uiso R . .
H481 H 0.7384 -0.1117 0.9851 0.0348 1.0000 Uiso R . .
H482 H 0.6846 -0.1695 0.9146 0.0351 1.0000 Uiso R . .
H531 H 0.6162 0.2032 1.0420 0.0240 1.0000 Uiso R . .
H532 H 0.5699 0.1178 1.0557 0.0239 1.0000 Uiso R . .
H11 H 0.9508 0.6683 0.9898 0.0501 1.0000 Uiso R . .
H661 H 0.0959 0.4163 0.4091 0.0630 1.0000 Uiso R . .
H182 H 0.6926 0.5368 0.5537 0.0231 1.0000 Uiso R . .
H181 H 0.6131 0.5036 0.4933 0.0229 1.0000 Uiso R . .
H172 H 0.5905 0.6033 0.5836 0.0230 1.0000 Uiso R . .
H171 H 0.5525 0.5091 0.5882 0.0231 1.0000 Uiso R . .
H122 H 0.6790 0.6624 0.6958 0.0351 1.0000 Uiso R . .
H121 H 0.7329 0.6033 0.6605 0.0349 1.0000 Uiso R . .
O680 O 0.500000(10) 0.3763(12) 0.750000(10) 0.0418 0.7300 Uani S TU 8
H492 H 0.8772 0.2215 1.1034 0.0261 1.0000 Uiso R . .
H491 H 0.8900 0.2275 1.0213 0.0261 1.0000 Uiso R . .
C2 C 0.7693(6) -0.1012(7) 0.8884(6) 0.0194 1.0000 Uani . U .
C3 C 0.5968(6) -0.0541(8) 0.8323(6) 0.0201 1.0000 Uani . . .
H31 H 0.5905 -0.1176 0.8207 0.0239 1.0000 Uiso R . .
H32 H 0.5464 -0.0290 0.8290 0.0240 1.0000 Uiso R . .
H21 H 0.8064 -0.1491 0.9031 0.0229 1.0000 Uiso R . .
H22 H 0.7428 -0.1026 0.8327 0.0229 1.0000 Uiso R . .
H631 H 0.5793 0.8318 0.6971 0.0561 1.0000 Uiso R . .
O700 O 0.500000(10) 0.119(4) 0.750000(10) 0.0645 0.2700 Uani DS TU 1
O701 O 0.500000(10) 0.1895(12) 0.750000(10) 0.0526 0.7300 Uani S TU 2
O65 O 0.4208(6) 0.2820(6) 0.1513(5) 0.0358 1.0000 Uani . . .
O681 O 0.500000(10) 0.302(3) 0.750000(10) 0.0303 0.2700 Uani S TU 7
H671 H 1.0171 0.6781 0.7899 0.0790 1.0000 Uiso DR . .
H652 H 0.4128 0.3443 0.1474 0.0436 1.0000 Uiso R . .
H651 H 0.4225 0.2624 0.2015 0.0436 1.0000 Uiso R . .
H632 H 0.5245 0.7573 0.6827 0.0444 1.0000 Uiso R . .
H101 H 0.9189 0.7447 0.3721 0.0843 1.0000 Uiso DR . .
H103 H 1.0012 0.8108 0.4143 0.0843 1.0000 Uiso DR . .
H664 H 0.0165 0.4400 0.3836 0.0500 1.0000 Uiso R . .
H6809 H 0.4668 0.3319 0.7665 0.0500 0.2700 Uiso R . 7
H7011 H 0.4685 0.1724 0.6988 0.0638 0.2700 Uiso R . 1
O1501 O 0.9627(7) 0.1055(8) 0.6659(8) 0.0658 1.0000 Uani D . .
H1505 H 0.9189 0.1074 0.6527 0.0604 1.0000 Uiso DR . .
H1502 H 0.9885 0.1054 0.7145 0.0604 0.5000 Uiso DR . .
H7012 H 0.5314 0.1740 0.8010 0.0629 0.7300 Uiso R . 2
H6801 H 0.5314 0.3637 0.7184 0.0499 0.7300 Uiso R . 8
H1503 H 1.0004 0.0607 0.6673 0.0786 0.5000 Uiso DR . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Lu -0.4720 5.8584 28.9476 1.9018 15.2208 9.9852 15.1000 0.2610 3.7160 84.3298
7.9763 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Lu1 N7 . 69.2(3) yes
O2 . Lu1 N10 . 135.9(3) yes
N7 . Lu1 N10 . 70.2(3) yes
O2 . Lu1 N13 . 140.4(3) yes
N7 . Lu1 N13 . 106.3(3) yes
N10 . Lu1 N13 . 68.5(3) yes
O2 . Lu1 N19 . 73.4(3) yes
N7 . Lu1 N19 . 70.4(3) yes
N10 . Lu1 N19 . 108.1(3) yes
N13 . Lu1 N19 . 68.5(3) yes
O2 . Lu1 O22 . 77.3(3) yes
N7 . Lu1 O22 . 133.0(3) yes
N10 . Lu1 O22 . 145.9(3) yes
N13 . Lu1 O22 . 79.6(3) yes
N19 . Lu1 O22 . 69.0(3) yes
O2 . Lu1 O28 . 71.1(2) yes
N7 . Lu1 O28 . 119.7(2) yes
N10 . Lu1 O28 . 116.9(2) yes
N13 . Lu1 O28 . 132.9(2) yes
N19 . Lu1 O28 . 134.7(2) yes
O2 . Lu1 O3 . 77.0(3) yes
N7 . Lu1 O3 . 74.8(3) yes
N10 . Lu1 O3 . 76.4(3) yes
N13 . Lu1 O3 . 141.6(3) yes
N19 . Lu1 O3 . 140.4(3) yes
O2 . Lu1 O4 . 139.6(2) yes
N7 . Lu1 O4 . 141.7(3) yes
N10 . Lu1 O4 . 72.9(3) yes
N13 . Lu1 O4 . 68.0(2) yes
N19 . Lu1 O4 . 132.2(3) yes
O22 . Lu1 O28 . 76.5(2) yes
O22 . Lu1 O3 . 128.6(3) yes
O28 . Lu1 O3 . 53.2(2) yes
O22 . Lu1 O4 . 84.5(3) yes
O28 . Lu1 O4 . 69.7(2) yes
O3 . Lu1 O4 . 87.3(3) yes
Lu1 . O2 C4 . 120.8(7) yes
Lu1 . O2 Na1 . 96.2(3) yes
C4 . O2 Na1 . 134.1(7) yes
O2 . C4 O5 . 125.5(10) yes
O2 . C4 C6 . 118.2(9) yes
O5 . C4 C6 . 116.3(9) yes
C4 . C6 N7 . 113.8(9) yes
C4 . C6 H61 . 108.0 no
N7 . C6 H61 . 108.0 no
C4 . C6 H62 . 108.7 no
N7 . C6 H62 . 109.1 no
H61 . C6 H62 . 109.3 no
C6 . N7 Lu1 . 108.1(6) yes
C6 . N7 C8 . 106.9(8) yes
Lu1 . N7 C8 . 111.9(6) yes
C6 . N7 C25 . 110.1(8) yes
Lu1 . N7 C25 . 111.0(6) yes
C8 . N7 C25 . 108.7(8) yes
N7 . C8 C9 . 111.8(8) yes
N7 . C8 H81 . 109.0 no
C9 . C8 H81 . 109.5 no
N7 . C8 H82 . 107.6 no
C9 . C8 H82 . 108.6 no
H81 . C8 H82 . 110.2 no
C8 . C9 N10 . 111.0(8) yes
C8 . C9 H91 . 109.1 no
N10 . C9 H91 . 108.9 no
C8 . C9 H92 . 109.0 no
N10 . C9 H92 . 108.1 no
H91 . C9 H92 . 110.7 no
C9 . N10 Lu1 . 109.2(6) yes
C9 . N10 C11 . 108.7(8) yes
Lu1 . N10 C11 . 110.5(6) yes
C9 . N10 C26 . 110.1(8) yes
Lu1 . N10 C26 . 108.9(6) yes
C11 . N10 C26 . 109.4(9) yes
N10 . C11 C12 . 110.3(9) yes
N10 . C11 H111 . 108.9 no
C12 . C11 H111 . 109.4 no
N10 . C11 H112 . 109.1 no
C12 . C11 H112 . 108.8 no
H111 . C11 H112 . 110.2 no
C11 . C12 N13 . 112.7(9) yes
C11 . C12 H122 . 108.3 no
N13 . C12 H122 . 107.7 no
C11 . C12 H121 . 109.1 no
N13 . C12 H121 . 108.5 no
H122 . C12 H121 . 110.6 no
Lu1 . N13 C12 . 111.2(7) yes
Lu1 . N13 C14 . 106.9(6) yes
C12 . N13 C14 . 110.5(9) yes
Lu1 . N13 C17 . 112.3(6) yes
C12 . N13 C17 . 107.5(8) yes
C14 . N13 C17 . 108.4(8) yes
N13 . C14 C15 . 112.0(8) yes
N13 . C14 H141 . 109.3 no
C15 . C14 H141 . 108.8 no
N13 . C14 H142 . 109.2 no
C15 . C14 H142 . 108.9 no
H141 . C14 H142 . 108.6 no
C14 . C15 O16 . 118.5(9) yes
C14 . C15 O4 . 116.2(9) yes
O16 . C15 O4 . 125.1(9) yes
N13 . C17 C18 . 110.9(8) yes
N13 . C17 H172 . 109.0 no
C18 . C17 H172 . 109.6 no
N13 . C17 H171 . 108.8 no
C18 . C17 H171 . 109.6 no
H172 . C17 H171 . 108.9 no
C17 . C18 N19 . 111.8(8) yes
C17 . C18 H182 . 108.6 no
N19 . C18 H182 . 109.5 no
C17 . C18 H181 . 108.8 no
N19 . C18 H181 . 109.5 no
H182 . C18 H181 . 108.7 no
Lu1 . N19 C18 . 113.0(6) yes
Lu1 . N19 C20 . 105.6(6) yes
C18 . N19 C20 . 108.7(8) yes
Lu1 . N19 C24 . 111.9(6) yes
C18 . N19 C24 . 108.7(7) yes
C20 . N19 C24 . 108.8(8) yes
N19 . C20 C21 . 111.5(8) yes
N19 . C20 H201 . 109.5 no
C21 . C20 H201 . 108.4 no
N19 . C20 H202 . 108.8 no
C21 . C20 H202 . 108.1 no
H201 . C20 H202 . 110.4 no
C20 . C21 O22 . 114.6(9) yes
C20 . C21 O23 . 121.0(9) yes
O22 . C21 O23 . 124.4(10) yes
C21 . O22 Lu1 . 126.0(6) yes
C21 . O22 Na1 . 106.9(6) yes
Lu1 . O22 Na1 . 92.0(3) yes
Na60 4_656 O23 C21 . 132.7(7) yes
N19 . C24 C25 . 105.2(7) yes
N19 . C24 H241 . 111.5 no
C25 . C24 H241 . 112.0 no
N19 . C24 H242 . 109.8 no
C25 . C24 H242 . 109.4 no
H241 . C24 H242 . 108.9 no
N7 . C25 C24 . 112.4(8) yes
N7 . C25 H251 . 108.8 no
C24 . C25 H251 . 110.5 no
N7 . C25 H252 . 108.3 no
C24 . C25 H252 . 109.9 no
H251 . C25 H252 . 106.8 no
N10 . C26 C27 . 114.7(10) yes
N10 . C26 H261 . 109.2 no
C27 . C26 H261 . 108.1 no
N10 . C26 H262 . 108.5 no
C27 . C26 H262 . 107.4 no
H261 . C26 H262 . 108.8 no
C26 . C27 C1 . 177.1(13) yes
Lu1 . O28 Lu29 . 166.1(3) yes
Lu1 . O28 C58 . 86.0(6) yes
Lu29 . O28 C58 . 80.0(6) yes
Lu1 . O28 Na60 . 101.1(3) yes
Lu29 . O28 Na60 . 86.3(3) yes
C58 . O28 Na60 . 119.8(7) yes
Lu1 . O28 Na1 . 89.2(3) yes
Lu29 . O28 Na1 . 97.7(3) yes
C58 . O28 Na1 . 121.2(7) yes
Na60 . O28 Na1 . 118.6(3) yes
O28 . Lu29 O30 . 68.7(2) yes
O28 . Lu29 N34 . 134.4(2) yes
O30 . Lu29 N34 . 69.8(2) yes
O28 . Lu29 N37 . 134.6(3) yes
O30 . Lu29 N37 . 133.3(3) yes
N34 . Lu29 N37 . 68.8(3) yes
O28 . Lu29 N40 . 116.8(2) yes
O30 . Lu29 N40 . 143.5(3) yes
N34 . Lu29 N40 . 107.6(3) yes
N37 . Lu29 N40 . 70.9(3) yes
O28 . Lu29 N43 . 115.7(2) yes
O30 . Lu29 N43 . 74.7(3) yes
N34 . Lu29 N43 . 69.3(3) yes
N37 . Lu29 N43 . 109.1(3) yes
N40 . Lu29 N43 . 70.8(3) yes
O28 . Lu29 O51 . 69.3(2) yes
O30 . Lu29 O51 . 136.1(2) yes
N34 . Lu29 O51 . 140.2(3) yes
N37 . Lu29 O51 . 73.3(3) yes
N40 . Lu29 O51 . 69.8(3) yes
O28 . Lu29 O55 . 78.5(2) yes
O30 . Lu29 O55 . 82.3(3) yes
N34 . Lu29 O55 . 78.2(3) yes
N37 . Lu29 O55 . 69.0(3) yes
N40 . Lu29 O55 . 133.8(3) yes
O28 . Lu29 O12 . 50.4(2) yes
O30 . Lu29 O12 . 85.6(3) yes
N34 . Lu29 O12 . 141.8(3) yes
N37 . Lu29 O12 . 141.1(3) yes
N40 . Lu29 O12 . 75.3(3) yes
N43 . Lu29 O51 . 136.9(3) yes
N43 . Lu29 O55 . 145.0(3) yes
O51 . Lu29 O55 . 77.4(3) yes
N43 . Lu29 O12 . 76.4(3) yes
O51 . Lu29 O12 . 77.4(3) yes
O55 . Lu29 O12 . 128.2(3) yes
Lu29 . O30 C31 . 124.2(6) yes
Lu29 . O30 Na1 . 116.0(3) yes
C31 . O30 Na1 . 107.8(6) yes
O30 . C31 O32 . 124.1(9) yes
O30 . C31 C3 . 117.2(9) yes
O32 . C31 C3 . 118.7(9) yes
Lu29 . N34 C35 . 112.4(6) yes
Lu29 . N34 C48 . 110.6(7) yes
C35 . N34 C48 . 110.1(8) yes
Lu29 . N34 C3 . 105.9(6) yes
C35 . N34 C3 . 109.0(8) yes
C48 . N34 C3 . 108.6(8) yes
N34 . C35 C36 . 110.7(8) yes
N34 . C35 H351 . 108.5 no
C36 . C35 H351 . 110.2 no
N34 . C35 H352 . 109.0 no
C36 . C35 H352 . 109.5 no
H351 . C35 H352 . 109.0 no
C35 . C36 N37 . 110.8(8) yes
C35 . C36 H361 . 108.0 no
N37 . C36 H361 . 108.7 no
C35 . C36 H362 . 109.7 no
N37 . C36 H362 . 110.0 no
H361 . C36 H362 . 109.6 no
Lu29 . N37 C36 . 111.9(6) yes
Lu29 . N37 C38 . 110.8(6) yes
C36 . N37 C38 . 108.4(8) yes
Lu29 . N37 C53 . 105.8(6) yes
C36 . N37 C53 . 109.2(8) yes
C38 . N37 C53 . 110.7(8) yes
N37 . C38 C39 . 108.6(8) yes
N37 . C38 H381 . 111.1 no
C39 . C38 H381 . 111.7 no
N37 . C38 H382 . 108.3 no
C39 . C38 H382 . 108.4 no
H381 . C38 H382 . 108.7 no
C38 . C39 N40 . 112.8(8) yes
C38 . C39 H391 . 108.0 no
N40 . C39 H391 . 108.0 no
C38 . C39 H392 . 109.2 no
N40 . C39 H392 . 108.7 no
H391 . C39 H392 . 110.2 no
C39 . N40 Lu29 . 110.5(6) yes
C39 . N40 C41 . 110.1(8) yes
Lu29 . N40 C41 . 110.3(6) yes
C39 . N40 C49 . 109.5(8) yes
Lu29 . N40 C49 . 106.9(6) yes
C41 . N40 C49 . 109.5(8) yes
N40 . C41 C42 . 112.8(9) yes
N40 . C41 H411 . 108.8 no
C42 . C41 H411 . 109.4 no
N40 . C41 H412 . 107.9 no
C42 . C41 H412 . 109.3 no
H411 . C41 H412 . 108.6 no
C41 . C42 N43 . 111.7(8) yes
C41 . C42 H421 . 109.5 no
N43 . C42 H421 . 108.7 no
C41 . C42 H422 . 109.3 no
N43 . C42 H422 . 108.4 no
H421 . C42 H422 . 109.2 no
C42 . N43 Lu29 . 108.1(6) yes
C42 . N43 C44 . 109.5(8) yes
Lu29 . N43 C44 . 109.6(6) yes
C42 . N43 C2 . 110.0(8) yes
Lu29 . N43 C2 . 109.7(6) yes
C44 . N43 C2 . 109.8(8) yes
N43 . C44 C45 . 112.9(9) yes
N43 . C44 H441 . 108.2 no
C45 . C44 H441 . 109.4 no
N43 . C44 H442 . 108.0 no
C45 . C44 H442 . 109.6 no
H441 . C44 H442 . 108.7 no
C44 . C45 C46 . 178.4(13) yes
C45 . C46 H461 . 168.4 no
N34 . C48 H481 . 108.1 no
N34 . C48 H482 . 109.0 no
H481 . C48 H482 . 109.2 no
N34 . C48 C2 . 114.7(9) yes
H481 . C48 C2 . 107.4 no
H482 . C48 C2 . 108.3 no
N40 . C49 C50 . 115.6(8) yes
N40 . C49 H492 . 107.9 no
C50 . C49 H492 . 107.8 no
N40 . C49 H491 . 107.9 no
C50 . C49 H491 . 108.8 no
H492 . C49 H491 . 108.7 no
C49 . C50 O51 . 117.0(9) yes
C49 . C50 O52 . 118.1(10) yes
O51 . C50 O52 . 124.9(10) yes
C50 . O51 Lu29 . 121.4(6) yes
C50 . O51 Na60 . 127.6(6) yes
Lu29 . O51 Na60 . 101.5(3) yes
N37 . C53 C54 . 111.6(8) yes
N37 . C53 H531 . 109.5 no
C54 . C53 H531 . 108.3 no
N37 . C53 H532 . 109.1 no
C54 . C53 H532 . 108.3 no
H531 . C53 H532 . 109.9 no
C53 . C54 O55 . 115.2(9) yes
C53 . C54 O56 . 120.2(9) yes
O55 . C54 O56 . 124.6(10) yes
C54 . O55 Lu29 . 126.1(7) yes
Na1 4_656 O56 C54 . 132.2(7) yes
O28 . C58 O3 . 118.5(10) yes
O28 . C58 O12 . 121.2(9) yes
O3 . C58 O12 . 120.3(8) yes
O23 4_656 Na60 O51 . 103.2(3) yes
O23 4_656 Na60 O28 . 154.3(3) yes
O51 . Na60 O28 . 75.0(3) yes
O23 4_656 Na60 O4 . 130.0(3) yes
O51 . Na60 O4 . 113.8(3) yes
O28 . Na60 O4 . 71.0(3) yes
O23 4_656 Na60 O681 . 83.9(2) yes
O51 . Na60 O681 . 140.1(10) yes
O28 . Na60 O681 . 82.1(5) yes
O4 . Na60 O681 . 88.1(7) yes
H631 . O63 H632 . 110.6 no
H661 . O66 H664 . 108.5 no
H671 4_756 O67 H671 . 115.5 no
C58 . O3 Lu1 . 101.4(6) yes
Na60 . O4 C15 . 105.2(6) yes
Na60 . O4 Lu1 . 115.4(3) yes
C15 . O4 Lu1 . 126.2(6) yes
C27 . C1 H11 . 178.1 no
H101 . O10 H103 . 121.1 no
C58 . O12 Lu29 . 107.1(6) yes
O56 4_656 Na1 O30 . 125.2(3) yes
O56 4_656 Na1 O2 . 105.3(3) yes
O30 . Na1 O2 . 113.3(3) yes
O56 4_656 Na1 O28 . 155.2(3) yes
O30 . Na1 O28 . 75.1(3) yes
O2 . Na1 O28 . 74.2(3) yes
O56 4_656 Na1 O22 . 83.1(3) yes
O30 . Na1 O22 . 146.3(3) yes
O2 . Na1 O22 . 69.1(3) yes
O28 . Na1 O22 . 73.5(3) yes
O56 4_656 Na1 O700 . 80.8(2) yes
O30 . Na1 O700 . 70.1(7) yes
O2 . Na1 O700 . 167.1(10) yes
O28 . Na1 O700 . 95.5(6) yes
O22 . Na1 O700 . 101.0(10) yes
H6801 4_656 O680 Na60 4_656 90.9 no
H6801 4_656 O680 Na60 . 83.3 no
Na60 4_656 O680 Na60 . 151.0(7) yes
H6801 4_656 O680 H6801 . 157.0 no
Na60 4_656 O680 H6801 . 83.3 no
Na60 . O680 H6801 . 90.9 no
C48 . C2 N43 . 111.8(9) yes
C48 . C2 H21 . 109.2 no
N43 . C2 H21 . 108.9 no
C48 . C2 H22 . 108.9 no
N43 . C2 H22 . 108.1 no
H21 . C2 H22 . 110.0 no
C31 . C3 N34 . 113.9(8) yes
C31 . C3 H31 . 108.6 no
N34 . C3 H31 . 109.1 no
C31 . C3 H32 . 107.8 no
N34 . C3 H32 . 108.5 no
H31 . C3 H32 . 108.9 no
H7011 4_656 O700 H7011 . 98.2 no
H7011 4_656 O700 Na1 . 82.9 no
H7011 . O700 Na1 . 76.7 no
H7012 4_656 O701 Na1 . 84.5 no
H7012 4_656 O701 Na1 4_656 92.5 no
Na1 . O701 Na1 4_656 167.6(8) yes
H7012 4_656 O701 H7012 . 151.9 no
Na1 . O701 H7012 . 92.5 no
Na1 4_656 O701 H7012 . 84.5 no
H652 . O65 H651 . 109.5 no
H6809 4_656 O681 Na60 . 77.2 no
H6809 4_656 O681 Na60 4_656 93.8 no
Na60 . O681 Na60 4_656 162.3(19) yes
H6809 4_656 O681 H6809 . 119.2 no
Na60 . O681 H6809 . 93.8 no
Na60 4_656 O681 H6809 . 77.2 no
H1505 . O1501 H1502 . 119.9 no
H1505 . O1501 H1503 . 135.1 no
H1502 . O1501 H1503 . 79.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 O2 . 2.342(7) yes
Lu1 N7 . 2.496(9) yes
Lu1 N10 . 2.654(9) yes
Lu1 N13 . 2.567(8) yes
Lu1 N19 . 2.595(8) yes
Lu1 O22 . 2.242(7) yes
Lu1 O28 . 2.615(10) yes
Lu1 O3 . 2.273(7) yes
Lu1 O4 . 2.272(7) yes
O2 C4 . 1.264(13) yes
O2 Na1 . 2.393(8) yes
C4 O5 . 1.266(14) yes
C4 C6 . 1.529(14) yes
C6 N7 . 1.477(13) yes
C6 H61 . 0.974 no
C6 H62 . 0.977 no
N7 C8 . 1.493(13) yes
N7 C25 . 1.495(13) yes
C8 C9 . 1.531(15) yes
C8 H81 . 0.965 no
C8 H82 . 0.973 no
C9 N10 . 1.499(13) yes
C9 H91 . 0.973 no
C9 H92 . 0.952 no
N10 C11 . 1.469(14) yes
N10 C26 . 1.500(13) yes
C11 C12 . 1.526(16) yes
C11 H111 . 0.963 no
C11 H112 . 0.959 no
C12 N13 . 1.452(13) yes
C12 H122 . 0.983 no
C12 H121 . 0.958 no
N13 C14 . 1.474(13) yes
N13 C17 . 1.503(12) yes
C14 C15 . 1.520(13) yes
C14 H141 . 0.985 no
C14 H142 . 0.973 no
C15 O16 . 1.248(12) yes
C15 O4 . 1.261(12) yes
C17 C18 . 1.510(14) yes
C17 H172 . 0.969 no
C17 H171 . 0.975 no
C18 N19 . 1.479(13) yes
C18 H182 . 0.971 no
C18 H181 . 0.977 no
N19 C20 . 1.483(12) yes
N19 C24 . 1.498(12) yes
C20 C21 . 1.527(14) yes
C20 H201 . 0.968 no
C20 H202 . 0.971 no
C21 O22 . 1.285(12) yes
C21 O23 . 1.231(13) yes
O22 Na1 . 2.642(9) yes
O23 Na60 4_656 2.324(9) yes
C24 C25 . 1.591(14) yes
C24 H241 . 0.962 no
C24 H242 . 0.982 no
C25 H251 . 0.994 no
C25 H252 . 0.966 no
C26 C27 . 1.514(16) yes
C26 H261 . 0.980 no
C26 H262 . 0.975 no
C27 C1 . 1.141(18) yes
O28 Lu29 . 2.829(10) yes
O28 C58 . 1.276(11) yes
O28 Na60 . 2.465(9) yes
O28 Na1 . 2.400(9) yes
Lu29 O30 . 2.270(7) yes
Lu29 N34 . 2.553(8) yes
Lu29 N37 . 2.582(9) yes
Lu29 N40 . 2.503(8) yes
Lu29 N43 . 2.644(9) yes
Lu29 O51 . 2.306(7) yes
Lu29 O55 . 2.229(7) yes
Lu29 O12 . 2.250(8) yes
O30 C31 . 1.277(12) yes
O30 Na1 . 2.382(8) yes
C31 O32 . 1.244(13) yes
C31 C3 . 1.508(14) yes
N34 C35 . 1.474(12) yes
N34 C48 . 1.464(15) yes
N34 C3 . 1.488(12) yes
C35 C36 . 1.520(15) yes
C35 H351 . 0.975 no
C35 H352 . 0.970 no
C36 N37 . 1.492(14) yes
C36 H361 . 0.972 no
C36 H362 . 0.972 no
N37 C38 . 1.479(13) yes
N37 C53 . 1.479(13) yes
C38 C39 . 1.558(15) yes
C38 H381 . 0.975 no
C38 H382 . 0.976 no
C39 N40 . 1.486(13) yes
C39 H391 . 0.977 no
C39 H392 . 0.965 no
N40 C41 . 1.485(13) yes
N40 C49 . 1.470(12) yes
C41 C42 . 1.515(15) yes
C41 H411 . 0.969 no
C41 H412 . 0.981 no
C42 N43 . 1.488(13) yes
C42 H421 . 0.969 no
C42 H422 . 0.969 no
N43 C44 . 1.504(13) yes
N43 C2 . 1.470(13) yes
C44 C45 . 1.470(15) yes
C44 H441 . 0.968 no
C44 H442 . 0.978 no
C45 C46 . 1.178(17) yes
C46 H461 . 0.955 no
C48 H481 . 0.985 no
C48 H482 . 0.972 no
C48 C2 . 1.491(16) yes
C49 C50 . 1.516(14) yes
C49 H492 . 0.980 no
C49 H491 . 0.973 no
C50 O51 . 1.282(13) yes
C50 O52 . 1.233(13) yes
O51 Na60 . 2.381(8) yes
C53 C54 . 1.518(14) yes
C53 H531 . 0.969 no
C53 H532 . 0.973 no
C54 O55 . 1.287(13) yes
C54 O56 . 1.245(13) yes
O56 Na1 4_656 2.324(8) yes
C58 O3 . 1.294(12) yes
C58 O12 . 1.276(12) yes
Na60 O4 . 2.368(8) yes
Na60 O681 . 2.700(8) yes
O63 H631 . 0.827 no
O63 H632 . 0.944 no
O66 H661 . 0.802 no
O66 H664 . 0.925 no
O67 H671 4_756 0.820 no
O67 H671 . 0.820 no
C1 H11 . 0.935 no
O10 H101 . 0.970 no
O10 H103 . 1.034 no
Na1 O700 . 2.809(15) yes
O680 H6801 4_656 0.949 no
O680 H6801 . 0.949 no
C2 H21 . 0.959 no
C2 H22 . 0.975 no
C3 H31 . 0.972 no
C3 H32 . 0.968 no
O700 H7011 4_656 1.222 no
O700 H7011 . 1.222 no
O701 H7012 4_656 0.950 no
O701 H7012 . 0.950 no
O65 H652 . 0.943 no
O65 H651 . 0.952 no
O681 H6809 4_656 0.871 no
O681 H6809 . 0.871 no
O1501 H1505 . 0.751 no
O1501 H1502 . 0.858 no
O1501 H1503 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 H112 C15 . 122.6 0.959 2.436 3.061(16) yes
C14 H141 O63 . 157.3 0.985 2.550 3.480(16) yes
C14 H142 O16 4_656 149.0(3) 0.973 2.578 3.449(16) yes
C14 H142 O680 . 121.0(2) 0.973 2.563 3.176(16) yes
C24 H242 C4 . 123.0 0.982 2.574 3.215(16) yes
C25 H251 O52 3_564 153.9(3) 0.994 2.540 3.460(16) yes
C26 H262 O4 . 124.4 0.975 2.470 3.126(16) yes
C35 H352 C54 . 122.4 0.970 2.421 3.053(16) yes
C36 H361 O5 3_555 166.3(3) 0.972 2.437 3.389(16) yes
C36 H362 O32 3_555 147.5(3) 0.972 2.519 3.379(16) yes
C38 H382 C50 . 123.7 0.976 2.573 3.219(16) yes
C39 H392 O5 3_555 157.1(3) 0.965 2.480 3.390(16) yes
C44 H442 O30 . 125.6 0.978 2.519 3.189(16) yes
C46 H461 O67 1_545 167.6(4) 0.955 2.250 3.189(16) yes
C48 H482 O65 2_656 159.2(3) 0.972 2.537 3.463(16) yes
C1 H11 O10 4_756 161.4(6) 0.935 2.335 3.235(16) yes
O66 H661 O52 4_656 136.2(4) 0.802 2.060 2.697(16) yes
C18 H182 O52 3_564 168.2(3) 0.971 2.511 3.468(16) yes
C18 H181 O16 3_564 144.7(3) 0.977 2.449 3.295(16) yes
C17 H171 C21 . 120.8 0.975 2.457 3.073(16) yes
C12 H122 O63 . 161.7 0.983 2.524 3.471(16) yes
C3 H31 O65 2_656 156.4(3) 0.972 2.536 3.449(16) yes
C3 H32 O32 4_656 152.5(3) 0.968 2.524 3.412(16) yes
C2 H22 C31 . 121.2 0.975 2.501 3.120(16) yes
O63 H631 O32 1_565 172.0(4) 0.827 1.979 2.800(16) yes
O67 H671 O66 3_665 173.3(4) 0.820 1.944 2.761(16) yes
O65 H652 C15 2_666 153.2(3) 0.943 2.583 3.451(16) yes
O65 H652 O16 2_666 178.9(4) 0.943 1.827 2.770(16) yes
O65 H651 O63 2_666 178.5(5) 0.952 1.919 2.871(16) yes
O63 H632 O65 3_565 179.3(4) 0.944 1.870 2.814(16) yes
O10 H101 C58 3_564 160.9(4) 0.970 2.590 3.521(16) yes
O10 H101 O3 3_564 161.3(4) 0.970 2.117 3.051(16) yes
O10 H101 O12 3_564 134.2(4) 0.970 2.374 3.129(16) yes
O10 H103 O1501 2_766 127.0(5) 1.034 2.178 2.920(16) yes
O66 H664 C27 3_464 141.9(4) 0.925 2.535 3.312(16) yes
O680 H6809 O22 4_656 131(3) 1.003 1.876 2.650(16) yes
O681 H6809 O22 4_656 147.9(12) 0.871 1.876 2.655(16) yes
O701 H7011 C54 4_656 151.7(8) 0.958 2.497 3.371(16) yes
O701 H7011 O55 4_656 178(5) 0.958 1.680 2.637(16) yes
O1501 H1505 O5 . 164.1 0.751 2.050 2.780(16) yes
O1501 H1502 O1501 4_756 172.8(7) 0.858 2.074 2.927(16) yes
O701 H7012 C54 . 152.0(3) 0.950 2.503 3.371(16) yes
O701 H7012 O55 . 179.9(7) 0.950 1.687 2.637(16) yes
O680 H6801 C21 . 151.5(3) 0.949 2.491 3.355(16) yes
O680 H6801 O22 . 179.6(6) 0.949 1.701 2.650(16) yes
loop_
_oxford_twin_element_scale_factors
0.700(2)
0.300(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139042663
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
0 0 6 x
5 0 0 x
-1 5 2 x
-2 5 2 x
1 5 2 x
#END Loops that were not found in dictionaries
