#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:27:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700113.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_7700113
loop_
_publ_author_name
'Starynowicz, Przemysław'
'Lisowski, Jerzy'
_publ_section_title
;
 Chirality transfer between hexaazamacrocycles in heterodinuclear rare
 earth complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8717
_journal_page_last               8724
_journal_paper_doi               10.1039/c9dt01318k
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C54 H82 N17 Na O25 Yb2'
_chemical_formula_weight         1738.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-10 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.129(3)
_cell_length_b                   15.027(3)
_cell_length_c                   16.584(3)
_cell_measurement_reflns_used    7437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7994
_cell_measurement_theta_min      2.8723
_cell_volume                     3309.3(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'DIAMOND 3.0d (Klaus Brandenburg)'
_computing_publication_material  'publCIF 1.9.5_c (S. P. Westrip)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17445
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.863
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1752
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.6369
_exptl_crystal_size_mid          0.3365
_exptl_crystal_size_min          0.1234
_refine_diff_density_max         2.288
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         11754
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+1.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.484
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.458
_reflns_number_gt                10794
_reflns_number_total             11754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01318k2.cif
_cod_data_source_block           yb18
_cod_depositor_comments
'Adding full bibliography for 7700112--7700114.cif.'
_cod_database_code               7700113
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Yb1 Yb 0.88386(2) 0.75576(2) 0.81771(2) 0.00789(12) Uani 1 1 d . .
Yb2 Yb 0.61965(2) 0.74418(2) 0.68110(2) 0.00755(12) Uani 1 1 d . .
Na Na 0.25465(16) 0.3445(2) 0.75022(14) 0.0220(6) Uani 1 1 d . .
O1 O 0.7774(3) 0.7559(4) 0.6851(2) 0.0093(10) Uani 1 1 d . .
H1T H 0.794665 0.759956 0.640910 0.011 Uiso 1 1 calc R U
O2 O 0.7265(3) 0.7477(4) 0.8141(2) 0.0109(9) Uani 1 1 d . .
H2T H 0.709158 0.746190 0.858408 0.013 Uiso 1 1 calc R U
OW1 O 1.0485(3) 0.7598(4) 0.9035(3) 0.0151(11) Uani 1 1 d D .
OW2 O 0.4555(3) 0.7423(5) 0.5953(3) 0.0148(11) Uani 1 1 d D .
OW3 O 0.3760(3) 0.7675(4) 0.4267(3) 0.0201(14) Uani 1 1 d . .
OW4 O 0.8718(3) 1.2457(5) 0.9266(3) 0.0173(10) Uani 1 1 d D .
OW5 O 0.0979(4) 0.2789(4) 0.7226(3) 0.0289(13) Uani 1 1 d D .
OW6 O 0.4049(3) 0.2680(3) 0.7745(3) 0.0250(12) Uani 1 1 d . .
O11 O 0.6604(3) 1.2450(5) 0.8422(3) 0.0193(11) Uani 1 1 d . .
O12 O 0.5623(3) 1.2224(4) 0.7108(3) 0.0185(14) Uani 1 1 d . .
O13 O 0.7113(3) 1.1624(4) 0.7574(3) 0.0163(11) Uani 1 1 d . .
O21 O 0.8385(3) 0.2691(4) 0.6517(3) 0.0198(13) Uani 1 1 d . .
O22 O 0.7883(3) 0.3389(4) 0.7442(3) 0.0161(11) Uani 1 1 d . .
O23 O 0.9361(3) 0.2760(4) 0.7862(3) 0.0273(17) Uani 1 1 d . .
O31 O 0.8437(3) 0.7656(6) 0.5300(3) 0.039(2) Uani 1 1 d . .
O32 O 0.9372(5) 0.7501(7) 0.4537(4) 0.074(3) Uani 1 1 d . .
O33 O 0.7984(4) 0.8236(4) 0.4037(3) 0.0392(15) Uani 1 1 d . .
O41 O 0.7339(3) 1.1286(4) 0.2454(3) 0.0223(11) Uani 1 1 d . .
O42 O 0.7225(4) 1.0074(4) 0.3122(3) 0.0293(12) Uani 1 1 d . .
O43 O 0.7535(4) 1.0003(3) 0.1931(3) 0.0276(12) Uani 1 1 d . .
O51 O 0.6592(3) 0.7453(6) 0.9740(3) 0.0307(14) Uani 1 1 d . .
O52 O 0.5611(4) 0.7353(6) 1.0495(3) 0.0440(18) Uani 1 1 d . .
O53 O 0.7053(4) 0.8012(5) 1.1012(4) 0.055(2) Uani 1 1 d . .
O01 O 1.2191(3) 0.7233(4) 0.8760(3) 0.0269(15) Uani 1 1 d D .
O02 O 0.2869(3) 0.7450(4) 0.6331(3) 0.0221(12) Uani 1 1 d . .
N1 N 0.9636(3) 0.6387(3) 0.7410(3) 0.0107(10) Uani 1 1 d . .
N2 N 0.9925(3) 0.8129(3) 0.7197(3) 0.0096(10) Uani 1 1 d . .
N3 N 0.8801(4) 0.9237(3) 0.7746(3) 0.0105(10) Uani 1 1 d . .
N4 N 0.8748(4) 0.8759(3) 0.9288(3) 0.0107(10) Uani 1 1 d . .
N5 N 0.8916(3) 0.7036(3) 0.9760(3) 0.0108(10) Uani 1 1 d . .
N6 N 0.8689(4) 0.5882(4) 0.8486(3) 0.0120(11) Uani 1 1 d . .
N7 N 0.5587(4) 0.6102(3) 0.7529(3) 0.0113(10) Uani 1 1 d . .
N8 N 0.5043(3) 0.7765(3) 0.7791(3) 0.0090(10) Uani 1 1 d . .
N9 N 0.6016(4) 0.9057(3) 0.7297(3) 0.0101(10) Uani 1 1 d . .
N10 N 0.6143(3) 0.8743(3) 0.5750(3) 0.0109(10) Uani 1 1 d . .
N11 N 0.6157(3) 0.7061(3) 0.5198(3) 0.0108(10) Uani 1 1 d . .
N12 N 0.6567(3) 0.5825(4) 0.6434(3) 0.0114(11) Uani 1 1 d . .
N01 N 0.6461(4) 1.2090(4) 0.7710(4) 0.0137(13) Uani 1 1 d . .
N02 N 0.8528(4) 0.2943(5) 0.7268(4) 0.0163(14) Uani 1 1 d . .
N03 N 0.8593(4) 0.7800(4) 0.4624(4) 0.0235(15) Uani 1 1 d . .
N04 N 0.7363(4) 1.0447(5) 0.2503(3) 0.0201(13) Uani 1 1 d . .
N05 N 0.6421(4) 0.7614(4) 1.0417(3) 0.0210(14) Uani 1 1 d . .
C1 C 0.9514(4) 0.5513(4) 0.7496(4) 0.0128(13) Uani 1 1 d . .
C2 C 0.9820(4) 0.4856(4) 0.7055(4) 0.0165(14) Uani 1 1 d . .
H2 H 0.973924 0.425864 0.716204 0.020 Uiso 1 1 calc R U
C3 C 1.0252(5) 0.5106(4) 0.6445(4) 0.0179(14) Uani 1 1 d . .
H3 H 1.045093 0.468339 0.612551 0.021 Uiso 1 1 calc R U
C4 C 1.0372(5) 0.6007(5) 0.6339(4) 0.0146(15) Uani 1 1 d . .
H4 H 1.065102 0.620485 0.593758 0.017 Uiso 1 1 calc R U
C5 C 1.0072(4) 0.6612(5) 0.6836(4) 0.0124(14) Uani 1 1 d . .
C6 C 1.0211(4) 0.7581(5) 0.6751(4) 0.0136(13) Uani 1 1 d . .
H6 H 1.051121 0.778569 0.636675 0.016 Uiso 1 1 calc R U
C7 C 1.0014(5) 0.9082(5) 0.7041(4) 0.0140(15) Uani 1 1 d . .
H7 H 1.050820 0.933295 0.756012 0.017 Uiso 1 1 calc R U
C8 C 1.0343(5) 0.9332(5) 0.6289(4) 0.0174(16) Uani 1 1 d . .
H8A H 1.101847 0.910848 0.639194 0.021 Uiso 1 1 calc R U
H8B H 0.989770 0.905053 0.577264 0.021 Uiso 1 1 calc R U
C9 C 1.0333(5) 1.0333(5) 0.6150(4) 0.0254(16) Uani 1 1 d . .
H9A H 1.080671 1.061808 0.664987 0.031 Uiso 1 1 calc R U
H9B H 1.053230 1.046480 0.565831 0.031 Uiso 1 1 calc R U
C10 C 0.9281(5) 1.0684(5) 0.5998(4) 0.0264(16) Uani 1 1 d . .
H10A H 0.880988 1.040062 0.549531 0.032 Uiso 1 1 calc R U
H10B H 0.926418 1.131975 0.589482 0.032 Uiso 1 1 calc R U
C11 C 0.8972(5) 1.0495(4) 0.6778(4) 0.0183(14) Uani 1 1 d . .
H11A H 0.829981 1.072548 0.667711 0.022 Uiso 1 1 calc R U
H11B H 0.943064 1.079460 0.727649 0.022 Uiso 1 1 calc R U
C12 C 0.8988(4) 0.9490(4) 0.6949(4) 0.0121(12) Uani 1 1 d . .
H12 H 0.847531 0.920602 0.646177 0.015 Uiso 1 1 calc R U
C13 C 0.8638(5) 0.9847(7) 0.8215(5) 0.0142(18) Uani 1 1 d . .
H13 H 0.854503 1.043184 0.802025 0.017 Uiso 1 1 calc R U
C14 C 0.8599(4) 0.9622(4) 0.9065(4) 0.0138(13) Uani 1 1 d . .
C15 C 0.8480(4) 1.0287(4) 0.9601(4) 0.0146(13) Uani 1 1 d . .
H15 H 0.837384 1.087351 0.941202 0.018 Uiso 1 1 calc R U
C16 C 0.8521(5) 1.0063(4) 1.0428(4) 0.0181(14) Uani 1 1 d . .
H16 H 0.845425 1.049410 1.080738 0.022 Uiso 1 1 calc R U
C17 C 0.8663(5) 0.9179(5) 1.0665(4) 0.0176(15) Uani 1 1 d . .
H17 H 0.869217 0.900420 1.121122 0.021 Uiso 1 1 calc R U
C18 C 0.8761(5) 0.8554(5) 1.0086(4) 0.0108(15) Uani 1 1 d . .
C19 C 0.8830(4) 0.7600(5) 1.0299(4) 0.0105(15) Uani 1 1 d . .
H19 H 0.881094 0.741129 1.082722 0.013 Uiso 1 1 calc R U
C20 C 0.8885(5) 0.6085(5) 0.9964(4) 0.0113(14) Uani 1 1 d . .
H20 H 0.957235 0.585300 1.011500 0.014 Uiso 1 1 calc R U
C21 C 0.8512(5) 0.5864(5) 1.0709(4) 0.0134(14) Uani 1 1 d . .
H21A H 0.899045 0.609357 1.123852 0.016 Uiso 1 1 calc R U
H21B H 0.787296 0.615920 1.061428 0.016 Uiso 1 1 calc R U
C22 C 0.8382(5) 0.4870(4) 1.0805(4) 0.0171(14) Uani 1 1 d . .
H22A H 0.808822 0.476931 1.124787 0.021 Uiso 1 1 calc R U
H22B H 0.903578 0.458311 1.098379 0.021 Uiso 1 1 calc R U
C23 C 0.7708(4) 0.4459(4) 0.9968(4) 0.0171(13) Uani 1 1 d . .
H23A H 0.704097 0.471899 0.980303 0.021 Uiso 1 1 calc R U
H23B H 0.764798 0.382354 1.004261 0.021 Uiso 1 1 calc R U
C24 C 0.8166(5) 0.4630(4) 0.9265(4) 0.0132(13) Uani 1 1 d . .
H24A H 0.882959 0.436120 0.942727 0.016 Uiso 1 1 calc R U
H24B H 0.774576 0.436056 0.873138 0.016 Uiso 1 1 calc R U
C25 C 0.8246(4) 0.5623(4) 0.9142(3) 0.0089(12) Uani 1 1 d . .
H25 H 0.756556 0.587362 0.897116 0.011 Uiso 1 1 calc R U
C26 C 0.9013(5) 0.5275(6) 0.8117(4) 0.0111(16) Uani 1 1 d . .
H26 H 0.893558 0.468035 0.823730 0.013 Uiso 1 1 calc R U
C31 C 0.5842(4) 0.5254(4) 0.7420(4) 0.0142(13) Uani 1 1 d . .
C32 C 0.5624(5) 0.4527(5) 0.7841(4) 0.0182(14) Uani 1 1 d . .
H32 H 0.578809 0.395405 0.772204 0.022 Uiso 1 1 calc R U
C33 C 0.5154(5) 0.4666(4) 0.8446(4) 0.0168(14) Uani 1 1 d . .
H33 H 0.500427 0.419523 0.874552 0.020 Uiso 1 1 calc R U
C34 C 0.4922(5) 0.5535(5) 0.8580(4) 0.0184(16) Uani 1 1 d . .
H34 H 0.462656 0.565798 0.899011 0.022 Uiso 1 1 calc R U
C35 C 0.5124(5) 0.6218(5) 0.8111(4) 0.0114(14) Uani 1 1 d . .
C36 C 0.4847(4) 0.7143(5) 0.8221(4) 0.0122(14) Uani 1 1 d . .
H36 H 0.452489 0.727104 0.861114 0.015 Uiso 1 1 calc R U
C37 C 0.4799(5) 0.8680(4) 0.7953(4) 0.0124(14) Uani 1 1 d . .
H37 H 0.429128 0.890171 0.742645 0.015 Uiso 1 1 calc R U
C38 C 0.4390(5) 0.8813(5) 0.8683(4) 0.0148(15) Uani 1 1 d . .
H38A H 0.483571 0.852514 0.919581 0.018 Uiso 1 1 calc R U
H38B H 0.373412 0.853285 0.853410 0.018 Uiso 1 1 calc R U
C39 C 0.4293(5) 0.9803(4) 0.8873(4) 0.0197(14) Uani 1 1 d . .
H39A H 0.380747 1.008535 0.837794 0.024 Uiso 1 1 calc R U
H39B H 0.405371 0.986141 0.935364 0.024 Uiso 1 1 calc R U
C40 C 0.5315(5) 1.0266(4) 0.9086(4) 0.0183(14) Uani 1 1 d . .
H40A H 0.525171 1.088894 0.921173 0.022 Uiso 1 1 calc R U
H40B H 0.579894 0.999323 0.958920 0.022 Uiso 1 1 calc R U
C41 C 0.5681(5) 1.0184(4) 0.8329(4) 0.0158(13) Uani 1 1 d . .
H41A H 0.633034 1.047384 0.846719 0.019 Uiso 1 1 calc R U
H41B H 0.521205 1.048684 0.783750 0.019 Uiso 1 1 calc R U
C42 C 0.5778(4) 0.9215(4) 0.8094(4) 0.0096(12) Uani 1 1 d . .
H42 H 0.631278 0.894091 0.857225 0.011 Uiso 1 1 calc R U
C43 C 0.6108(5) 0.9730(7) 0.6872(5) 0.0138(19) Uani 1 1 d . .
H43 H 0.611607 1.029981 0.709261 0.017 Uiso 1 1 calc R U
C44 C 0.6202(4) 0.9598(4) 0.6017(4) 0.0122(13) Uani 1 1 d . .
C45 C 0.6282(4) 1.0321(5) 0.5519(4) 0.0160(14) Uani 1 1 d . .
H45 H 0.632753 1.089640 0.573489 0.019 Uiso 1 1 calc R U
C46 C 0.6292(5) 1.0171(5) 0.4700(4) 0.0184(14) Uani 1 1 d . .
H46 H 0.633297 1.064240 0.434930 0.022 Uiso 1 1 calc R U
C47 C 0.6238(5) 0.9305(5) 0.4417(4) 0.0175(16) Uani 1 1 d . .
H47 H 0.624855 0.918226 0.387030 0.021 Uiso 1 1 calc R U
C49 C 0.6179(4) 0.7686(5) 0.4694(4) 0.0124(17) Uani 1 1 d . .
H49 H 0.620189 0.755412 0.415312 0.015 Uiso 1 1 calc R U
C48 C 0.6169(5) 0.8611(5) 0.4955(4) 0.0106(15) Uani 1 1 d . .
C50 C 0.6282(5) 0.6138(5) 0.4950(5) 0.0118(15) Uani 1 1 d . .
H50 H 0.562795 0.584235 0.481683 0.014 Uiso 1 1 calc R U
C51 C 0.6610(5) 0.6028(5) 0.4170(4) 0.0163(14) Uani 1 1 d . .
H51A H 0.720464 0.638880 0.424782 0.020 Uiso 1 1 calc R U
H51B H 0.607980 0.624526 0.366479 0.020 Uiso 1 1 calc R U
C52 C 0.6845(5) 0.5063(4) 0.4021(4) 0.0211(15) Uani 1 1 d . .
H52A H 0.623107 0.471441 0.386317 0.025 Uiso 1 1 calc R U
H52B H 0.710589 0.503565 0.355119 0.025 Uiso 1 1 calc R U
C53 C 0.7612(5) 0.4674(4) 0.4823(4) 0.0207(15) Uani 1 1 d . .
H53A H 0.824118 0.499907 0.496267 0.025 Uiso 1 1 calc R U
H53B H 0.774107 0.405714 0.472195 0.025 Uiso 1 1 calc R U
C54 C 0.7216(5) 0.4732(4) 0.5568(4) 0.0164(13) Uani 1 1 d . .
H54A H 0.660076 0.438827 0.543282 0.020 Uiso 1 1 calc R U
H54B H 0.770751 0.447681 0.607664 0.020 Uiso 1 1 calc R U
C55 C 0.7009(4) 0.5686(4) 0.5750(4) 0.0109(12) Uani 1 1 d . .
H55 H 0.764855 0.601021 0.591564 0.013 Uiso 1 1 calc R U
C56 C 0.6349(5) 0.5145(7) 0.6786(4) 0.0136(19) Uani 1 1 d . .
H56 H 0.650941 0.457971 0.664354 0.016 Uiso 1 1 calc R U
C01 C 1.2990(5) 0.6987(5) 0.9533(4) 0.0254(16) Uani 1 1 d . .
H01A H 1.277102 0.706826 1.001575 0.038 Uiso 1 1 calc R U
H01B H 1.356744 0.735464 0.959976 0.038 Uiso 1 1 calc R U
H01C H 1.316434 0.637426 0.949857 0.038 Uiso 1 1 calc R U
C02 C 0.2146(6) 0.7187(6) 0.5541(5) 0.045(2) Uani 1 1 d . .
H02A H 0.157477 0.757673 0.540251 0.068 Uiso 1 1 calc R U
H02B H 0.193592 0.658743 0.558747 0.068 Uiso 1 1 calc R U
H02C H 0.243838 0.721814 0.509720 0.068 Uiso 1 1 calc R U
H1W1 H 1.075(4) 0.762(6) 0.9618(13) 0.03(2) Uiso 1 1 d D .
H2W1 H 1.101(2) 0.741(8) 0.887(4) 0.12(5) Uiso 1 1 d D .
H1W2 H 0.439(5) 0.759(8) 0.539(3) 0.08(4) Uiso 1 1 d D .
H2W2 H 0.395(2) 0.732(6) 0.602(4) 0.03(2) Uiso 1 1 d D .
H1W4 H 0.901(3) 1.251(4) 0.886(2) 0.003(14) Uiso 1 1 d D .
H2W4 H 0.807(2) 1.230(5) 0.898(3) 0.05(3) Uiso 1 1 d D .
H1W5 H 0.043(5) 0.286(13) 0.738(7) 0.28(11) Uiso 1 1 d D .
H2W5 H 0.073(7) 0.256(6) 0.669(3) 0.09(4) Uiso 1 1 d D .
HO01 H 1.228(7) 0.692(6) 0.832(4) 0.09(4) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Yb1 O2 68.56(13) . .
O1 Yb1 OW1 146.01(14) . .
O2 Yb1 OW1 145.43(14) . .
O1 Yb1 N6 97.16(19) . .
O2 Yb1 N6 78.64(19) . .
OW1 Yb1 N6 92.13(19) . .
O1 Yb1 N4 121.51(18) . .
O2 Yb1 N4 76.43(18) . .
OW1 Yb1 N4 79.99(17) . .
N6 Yb1 N4 120.31(16) . .
O1 Yb1 N3 77.45(19) . .
O2 Yb1 N3 96.8(2) . .
OW1 Yb1 N3 93.79(19) . .
N6 Yb1 N3 174.03(14) . .
N4 Yb1 N3 61.68(16) . .
O1 Yb1 N1 77.15(16) . .
O2 Yb1 N1 122.86(19) . .
OW1 Yb1 N1 78.81(17) . .
N6 Yb1 N1 61.60(16) . .
N4 Yb1 N1 158.78(15) . .
N3 Yb1 N1 118.89(15) . .
O1 Yb1 N5 139.25(15) . .
O2 Yb1 N5 73.56(14) . .
OW1 Yb1 N5 72.95(15) . .
N6 Yb1 N5 60.40(16) . .
N4 Yb1 N5 60.77(16) . .
N3 Yb1 N5 122.31(16) . .
N1 Yb1 N5 113.08(15) . .
O1 Yb1 N2 74.69(14) . .
O2 Yb1 N2 140.18(15) . .
OW1 Yb1 N2 72.61(15) . .
N6 Yb1 N2 121.59(15) . .
N4 Yb1 N2 112.06(16) . .
N3 Yb1 N2 59.80(15) . .
N1 Yb1 N2 60.19(15) . .
N5 Yb1 N2 145.55(13) . .
O1 Yb1 Yb2 34.34(9) . .
O2 Yb1 Yb2 34.24(10) . .
OW1 Yb1 Yb2 178.77(16) . .
N6 Yb1 Yb2 86.64(10) . .
N4 Yb1 Yb2 100.64(11) . .
N3 Yb1 Yb2 87.44(10) . .
N1 Yb1 Yb2 100.58(10) . .
N5 Yb1 Yb2 106.41(10) . .
N2 Yb1 Yb2 108.04(9) . .
O2 Yb2 O1 68.31(13) . .
O2 Yb2 OW2 146.14(14) . .
O1 Yb2 OW2 145.34(14) . .
O2 Yb2 N9 76.91(19) . .
O1 Yb2 N9 96.93(19) . .
OW2 Yb2 N9 91.07(19) . .
O2 Yb2 N12 97.91(19) . .
O1 Yb2 N12 78.40(19) . .
OW2 Yb2 N12 94.81(19) . .
N9 Yb2 N12 174.11(14) . .
O2 Yb2 N10 120.48(19) . .
O1 Yb2 N10 76.01(17) . .
OW2 Yb2 N10 78.39(18) . .
N9 Yb2 N10 61.71(15) . .
N12 Yb2 N10 119.88(16) . .
O2 Yb2 N7 77.51(18) . .
O1 Yb2 N7 121.98(18) . .
OW2 Yb2 N7 81.47(18) . .
N9 Yb2 N7 119.54(16) . .
N12 Yb2 N7 61.22(16) . .
N10 Yb2 N7 159.86(15) . .
O2 Yb2 N8 75.07(13) . .
O1 Yb2 N8 140.65(14) . .
OW2 Yb2 N8 71.52(14) . .
N9 Yb2 N8 60.24(15) . .
N12 Yb2 N8 121.49(16) . .
N10 Yb2 N8 112.59(15) . .
N7 Yb2 N8 60.56(15) . .
O2 Yb2 N11 139.99(14) . .
O1 Yb2 N11 74.23(14) . .
OW2 Yb2 N11 72.98(14) . .
N9 Yb2 N11 122.07(16) . .
N12 Yb2 N11 60.37(16) . .
N10 Yb2 N11 60.60(16) . .
N7 Yb2 N11 112.63(15) . .
N8 Yb2 N11 144.47(13) . .
O2 Yb2 Yb1 34.24(9) . .
O1 Yb2 Yb1 34.09(9) . .
OW2 Yb2 Yb1 177.95(17) . .
N9 Yb2 Yb1 87.18(10) . .
N12 Yb2 Yb1 86.95(10) . .
N10 Yb2 Yb1 99.82(10) . .
N7 Yb2 Yb1 100.32(10) . .
N8 Yb2 Yb1 108.44(10) . .
N11 Yb2 Yb1 107.09(10) . .
OW5 Na OW6 125.2(2) . .
OW5 Na O53 87.8(2) . 2_647
OW6 Na O53 78.95(19) . 2_647
OW5 Na O33 78.85(19) . 2_646
OW6 Na O33 93.1(2) . 2_646
O53 Na O33 156.7(3) 2_647 2_646
OW5 Na O43 107.7(2) . 2_646
OW6 Na O43 123.07(19) . 2_646
O53 Na O43 84.0(2) 2_647 2_646
O33 Na O43 118.2(2) 2_646 2_646
OW5 Na O42 122.4(2) . 2_646
OW6 Na O42 106.94(18) . 2_646
O53 Na O42 127.8(2) 2_647 2_646
O33 Na O42 75.49(19) 2_646 2_646
O43 Na O42 48.51(17) 2_646 2_646
OW5 Na N04 117.5(2) . 2_646
OW6 Na N04 117.21(18) . 2_646
O53 Na N04 106.0(2) 2_647 2_646
O33 Na N04 97.1(2) 2_646 2_646
O43 Na N04 24.17(14) 2_646 2_646
O42 Na N04 24.34(13) 2_646 2_646
Yb1 O1 Yb2 111.56(16) . .
Yb1 O2 Yb2 111.52(16) . .
N03 O33 Na 140.9(5) . 2_656
N04 O42 Na 91.1(4) . 2_656
N04 O43 Na 99.5(4) . 2_656
N05 O53 Na 142.8(4) . 2_657
C1 N1 C5 115.5(6) . .
C1 N1 Yb1 120.7(4) . .
C5 N1 Yb1 123.2(4) . .
C6 N2 C7 118.0(5) . .
C6 N2 Yb1 120.1(4) . .
C7 N2 Yb1 120.8(4) . .
C13 N3 C12 119.0(6) . .
C13 N3 Yb1 121.2(5) . .
C12 N3 Yb1 119.8(4) . .
C14 N4 C18 115.9(6) . .
C14 N4 Yb1 120.8(4) . .
C18 N4 Yb1 123.0(4) . .
C19 N5 C20 118.0(5) . .
C19 N5 Yb1 120.6(4) . .
C20 N5 Yb1 120.6(4) . .
C26 N6 C25 118.5(6) . .
C26 N6 Yb1 122.5(5) . .
C25 N6 Yb1 119.0(4) . .
C35 N7 C31 115.7(6) . .
C35 N7 Yb2 122.6(4) . .
C31 N7 Yb2 121.1(4) . .
C36 N8 C37 118.7(5) . .
C36 N8 Yb2 119.9(4) . .
C37 N8 Yb2 120.4(4) . .
C43 N9 C42 117.7(6) . .
C43 N9 Yb2 122.3(5) . .
C42 N9 Yb2 119.9(4) . .
C48 N10 C44 116.2(5) . .
C48 N10 Yb2 123.0(4) . .
C44 N10 Yb2 120.4(4) . .
C49 N11 C50 118.8(5) . .
C49 N11 Yb2 119.8(4) . .
C50 N11 Yb2 120.6(4) . .
C56 N12 C55 118.1(6) . .
C56 N12 Yb2 122.8(5) . .
C55 N12 Yb2 119.0(4) . .
O13 N01 O11 121.7(5) . .
O13 N01 O12 119.7(6) . .
O11 N01 O12 118.6(5) . .
O22 N02 O21 120.9(6) . .
O22 N02 O23 119.4(6) . .
O21 N02 O23 119.7(6) . .
O31 N03 O32 118.9(6) . .
O31 N03 O33 120.9(6) . .
O32 N03 O33 120.2(6) . .
O42 N04 O43 120.9(7) . .
O42 N04 O41 119.7(6) . .
O43 N04 O41 119.4(5) . .
O42 N04 Na 64.6(4) . 2_656
O43 N04 Na 56.3(4) . 2_656
O41 N04 Na 175.7(4) . 2_656
O53 N05 O51 120.1(6) . .
O53 N05 O52 120.2(6) . .
O51 N05 O52 119.7(6) . .
N1 C1 C2 124.7(6) . .
N1 C1 C26 114.9(6) . .
C2 C1 C26 120.4(6) . .
C1 C2 C3 118.9(6) . .
C4 C3 C2 117.2(6) . .
C3 C4 C5 119.3(6) . .
N1 C5 C4 124.3(7) . .
N1 C5 C6 115.1(6) . .
C4 C5 C6 120.6(6) . .
N2 C6 C5 120.3(6) . .
N2 C7 C8 117.1(6) . .
N2 C7 C12 105.9(5) . .
C8 C7 C12 111.3(5) . .
C9 C8 C7 112.3(6) . .
C10 C9 C8 109.2(6) . .
C9 C10 C11 110.1(5) . .
C10 C11 C12 110.4(6) . .
N3 C12 C7 105.0(5) . .
N3 C12 C11 114.9(5) . .
C7 C12 C11 111.5(5) . .
N3 C13 C14 119.7(8) . .
N4 C14 C15 124.1(6) . .
N4 C14 C13 115.6(6) . .
C15 C14 C13 120.2(7) . .
C14 C15 C16 118.9(6) . .
C17 C16 C15 117.8(6) . .
C16 C17 C18 119.6(6) . .
N4 C18 C17 123.6(7) . .
N4 C18 C19 115.7(6) . .
C17 C18 C19 120.6(6) . .
N5 C19 C18 119.8(6) . .
N5 C20 C25 107.0(5) . .
N5 C20 C21 116.1(6) . .
C25 C20 C21 111.1(5) . .
C22 C21 C20 112.6(6) . .
C21 C22 C23 111.4(5) . .
C22 C23 C24 109.3(5) . .
C25 C24 C23 109.7(5) . .
N6 C25 C24 115.3(5) . .
N6 C25 C20 105.5(5) . .
C24 C25 C20 112.1(5) . .
N6 C26 C1 119.9(8) . .
N7 C31 C32 123.9(6) . .
N7 C31 C56 114.7(7) . .
C32 C31 C56 121.3(7) . .
C31 C32 C33 119.1(6) . .
C34 C33 C32 117.1(6) . .
C35 C34 C33 120.5(6) . .
N7 C35 C34 123.6(6) . .
N7 C35 C36 115.1(6) . .
C34 C35 C36 121.4(6) . .
N8 C36 C35 120.7(6) . .
N8 C37 C38 116.5(5) . .
N8 C37 C42 105.1(5) . .
C38 C37 C42 112.0(5) . .
C37 C38 C39 112.0(5) . .
C40 C39 C38 110.1(5) . .
C41 C40 C39 109.4(5) . .
C40 C41 C42 112.0(5) . .
N9 C42 C41 116.4(5) . .
N9 C42 C37 104.2(5) . .
C41 C42 C37 112.4(5) . .
N9 C43 C44 119.1(8) . .
N10 C44 C45 123.7(6) . .
N10 C44 C43 115.1(6) . .
C45 C44 C43 121.0(7) . .
C46 C45 C44 119.1(6) . .
C47 C46 C45 118.1(6) . .
C46 C47 C48 119.7(6) . .
N11 C49 C48 120.5(6) . .
N10 C48 C47 123.2(6) . .
N10 C48 C49 115.9(6) . .
C47 C48 C49 120.8(6) . .
N11 C50 C51 116.0(6) . .
N11 C50 C55 106.5(5) . .
C51 C50 C55 112.2(5) . .
C50 C51 C52 112.7(6) . .
C53 C52 C51 110.8(5) . .
C52 C53 C54 109.8(5) . .
C55 C54 C53 111.5(5) . .
N12 C55 C54 116.5(5) . .
N12 C55 C50 105.5(5) . .
C54 C55 C50 111.5(5) . .
N12 C56 C31 119.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.200(4) . yes
Yb1 O2 2.207(4) . yes
Yb1 OW1 2.275(4) . yes
Yb1 N6 2.592(5) . yes
Yb1 N4 2.614(5) . yes
Yb1 N3 2.619(5) . yes
Yb1 N1 2.639(5) . yes
Yb1 N5 2.706(5) . yes
Yb1 N2 2.727(5) . yes
Yb1 Yb2 3.6498(10) . yes
Yb2 O2 2.207(4) . yes
Yb2 O1 2.214(4) . yes
Yb2 OW2 2.269(4) . yes
Yb2 N9 2.598(5) . yes
Yb2 N12 2.606(5) . yes
Yb2 N10 2.614(5) . yes
Yb2 N7 2.630(5) . yes
Yb2 N8 2.710(5) . yes
Yb2 N11 2.717(5) . yes
Na OW5 2.322(5) . ?
Na OW6 2.325(5) . ?
Na O53 2.421(6) 2_647 ?
Na O33 2.422(6) 2_646 ?
Na O43 2.540(6) 2_646 ?
Na O42 2.720(6) 2_646 ?
Na N04 3.011(8) 2_646 ?
O11 N01 1.251(7) . ?
O12 N01 1.278(7) . ?
O13 N01 1.238(7) . ?
O21 N02 1.251(7) . ?
O22 N02 1.242(7) . ?
O23 N02 1.280(7) . ?
O31 N03 1.234(7) . ?
O32 N03 1.243(8) . ?
O33 N03 1.244(7) . ?
O41 N04 1.263(8) . ?
O42 N04 1.241(7) . ?
O43 N04 1.250(7) . ?
O51 N05 1.250(7) . ?
O52 N05 1.257(7) . ?
O53 N05 1.236(7) . ?
O01 C01 1.436(8) . ?
O02 C02 1.414(9) . ?
N1 C1 1.338(8) . ?
N1 C5 1.342(8) . ?
N2 C6 1.263(8) . ?
N2 C7 1.468(8) . ?
N3 C13 1.272(10) . ?
N3 C12 1.483(7) . ?
N4 C14 1.345(8) . ?
N4 C18 1.353(8) . ?
N5 C19 1.267(8) . ?
N5 C20 1.473(8) . ?
N6 C26 1.267(10) . ?
N6 C25 1.480(7) . ?
N7 C35 1.349(8) . ?
N7 C31 1.354(8) . ?
N8 C36 1.262(8) . ?
N8 C37 1.464(8) . ?
N9 C43 1.263(11) . ?
N9 C42 1.490(7) . ?
N10 C48 1.347(8) . ?
N10 C44 1.352(8) . ?
N11 C49 1.265(8) . ?
N11 C50 1.474(8) . ?
N12 C56 1.265(10) . ?
N12 C55 1.485(7) . ?
C1 C2 1.382(8) . ?
C1 C26 1.479(9) . ?
C2 C3 1.400(9) . ?
C3 C4 1.383(9) . ?
C4 C5 1.388(9) . ?
C5 C6 1.481(9) . ?
C7 C8 1.520(9) . ?
C7 C12 1.533(8) . ?
C8 C9 1.520(9) . ?
C9 C10 1.515(9) . ?
C10 C11 1.525(9) . ?
C11 C12 1.535(9) . ?
C13 C14 1.469(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.395(9) . ?
C16 C17 1.380(10) . ?
C17 C18 1.383(10) . ?
C18 C19 1.472(10) . ?
C20 C25 1.522(8) . ?
C20 C21 1.536(9) . ?
C21 C22 1.520(9) . ?
C22 C23 1.520(9) . ?
C23 C24 1.536(8) . ?
C24 C25 1.516(8) . ?
C31 C32 1.387(9) . ?
C31 C56 1.470(9) . ?
C32 C33 1.394(9) . ?
C33 C34 1.383(10) . ?
C34 C35 1.375(10) . ?
C35 C36 1.473(9) . ?
C37 C38 1.523(9) . ?
C37 C42 1.547(8) . ?
C38 C39 1.536(9) . ?
C39 C40 1.531(8) . ?
C40 C41 1.518(8) . ?
C41 C42 1.525(8) . ?
C43 C44 1.481(9) . ?
C44 C45 1.392(9) . ?
C45 C46 1.382(9) . ?
C46 C47 1.377(10) . ?
C47 C48 1.397(10) . ?
C49 C48 1.458(9) . ?
C50 C51 1.526(10) . ?
C50 C55 1.531(9) . ?
C51 C52 1.526(9) . ?
C52 C53 1.517(9) . ?
C53 C54 1.523(9) . ?
C54 C55 1.514(8) . ?
