#------------------------------------------------------------------------------
#$Date: 2024-04-09 11:47:00 +0300 (Tue, 09 Apr 2024) $
#$Revision: 291143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703276.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_7703276
loop_
_publ_author_name
'Urbanovský, Peter'
'Kotek, Jan'
'Císařová, Ivana'
'Hermann, Petr'
_publ_section_title
;
 The solid-state structures and ligand cavity evaluation of
 lanthanide(iii) complexes of a DOTA analogue with a
 (dibenzylamino)methylphosphinate pendant arm.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1555
_journal_page_last               1569
_journal_paper_doi               10.1039/c9dt04056k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C60 H92 N10 Na2 O22 P2 Yb2, 6(H2 O)'
_chemical_formula_sum            'C60 H104 N10 Na2 O28 P2 Yb2'
_chemical_formula_weight         1867.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.3984(12)
_cell_length_b                   10.1801(2)
_cell_length_c                   15.3464(4)
_cell_measurement_reflns_used    9229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0154
_cell_measurement_theta_min      2.4038
_cell_volume                     7533.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.689
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+77.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6343
_reflns_number_total             7410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04056k2.cif
_cod_data_source_block           dbam_yb
_cod_depositor_comments
;
Adding full bibliography for 7703270--7703283.cif.

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H52 N5 Na O14 P Yb'
_cod_original_formula_weight         933.76
_cod_original_formula_moiety         'C30 H40 N5 O8 P Yb, Na, 6(H2 O)'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703276
_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   0.389
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Yb1 Yb 0.40467(2) 0.20591(2) 0.43685(2) 0.01992(8) Uani 1 1 d . . . . .
N1 N 0.35944(9) 0.2372(4) 0.3183(3) 0.0227(9) Uani 1 1 d . . . . .
C2 C 0.36581(12) 0.2960(5) 0.2366(3) 0.0273(12) Uani 1 1 d . . . . .
H21 H 0.3689 0.3916 0.2458 0.033 Uiso 1 1 calc R U . . .
H22 H 0.3497 0.2837 0.1861 0.033 Uiso 1 1 calc R U . . .
C3 C 0.39131(12) 0.2349(6) 0.2131(3) 0.0297(12) Uani 1 1 d . . . . .
H31 H 0.3876 0.1410 0.1982 0.036 Uiso 1 1 calc R U . . .
H32 H 0.3952 0.2793 0.1597 0.036 Uiso 1 1 calc R U . . .
N4 N 0.41569(10) 0.2461(5) 0.2874(3) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.43755(13) 0.1553(6) 0.2719(4) 0.0347(13) Uani 1 1 d . . . . .
H51 H 0.4558 0.1859 0.3063 0.042 Uiso 1 1 calc R U . . .
H52 H 0.4381 0.1569 0.2078 0.042 Uiso 1 1 calc R U . . .
C6 C 0.43277(13) 0.0160(6) 0.2989(4) 0.0350(13) Uani 1 1 d . . . . .
H61 H 0.4155 -0.0182 0.2603 0.042 Uiso 1 1 calc R U . . .
H62 H 0.4483 -0.0401 0.2901 0.042 Uiso 1 1 calc R U . . .
N7 N 0.43053(10) 0.0095(5) 0.3938(3) 0.0284(10) Uani 1 1 d . . . . .
C8 C 0.41710(13) -0.1172(6) 0.4102(4) 0.0332(13) Uani 1 1 d . . . . .
H81 H 0.4224 -0.1387 0.4746 0.040 Uiso 1 1 calc R U . . .
H82 H 0.4240 -0.1885 0.3770 0.040 Uiso 1 1 calc R U . . .
C9 C 0.38587(12) -0.1104(5) 0.3817(4) 0.0299(12) Uani 1 1 d . . . . .
H91 H 0.3804 -0.0994 0.3161 0.036 Uiso 1 1 calc R U . . .
H92 H 0.3777 -0.1936 0.3975 0.036 Uiso 1 1 calc R U . . .
N10 N 0.37489(9) 0.0006(4) 0.4257(3) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.34599(11) 0.0293(5) 0.3793(3) 0.0280(12) Uani 1 1 d . . . . .
H111 H 0.3365 0.0775 0.4202 0.034 Uiso 1 1 calc R U . . .
H112 H 0.3359 -0.0543 0.3627 0.034 Uiso 1 1 calc R U . . .
C12 C 0.34501(11) 0.1104(5) 0.2962(3) 0.0258(11) Uani 1 1 d . . . . .
H121 H 0.3539 0.0610 0.2543 0.031 Uiso 1 1 calc R U . . .
H122 H 0.3254 0.1268 0.2663 0.031 Uiso 1 1 calc R U . . .
C20 C 0.34168(11) 0.3295(5) 0.3558(3) 0.0229(11) Uani 1 1 d . . . . .
H201 H 0.3334 0.2832 0.4005 0.028 Uiso 1 1 calc R U . . .
H202 H 0.3264 0.3611 0.3075 0.028 Uiso 1 1 calc R U . . .
P1 P 0.36209(3) 0.46984(13) 0.40861(9) 0.0222(3) Uani 1 1 d . . . . .
O11 O 0.39157(8) 0.4174(3) 0.4374(2) 0.0247(8) Uani 1 1 d . . . . .
O12 O 0.35822(8) 0.5870(4) 0.3488(3) 0.0325(9) Uani 1 1 d . . . . .
C21 C 0.34857(11) 0.4993(6) 0.5075(4) 0.0288(12) Uani 1 1 d . . . . .
H211 H 0.3514 0.4202 0.5460 0.035 Uiso 1 1 calc R U . . .
H212 H 0.3587 0.5732 0.5419 0.035 Uiso 1 1 calc R U . . .
N22 N 0.31890(9) 0.5305(4) 0.4820(3) 0.0268(10) Uani 1 1 d . . . . .
C30 C 0.31428(12) 0.6700(6) 0.4604(4) 0.0369(14) Uani 1 1 d . . . . .
H301 H 0.3292 0.7023 0.4322 0.044 Uiso 1 1 calc R U . . .
H302 H 0.3153 0.7200 0.5164 0.044 Uiso 1 1 calc R U . . .
C31 C 0.28662(13) 0.6955(6) 0.3984(4) 0.0363(14) Uani 1 1 d . . . . .
C32A C 0.2758(3) 0.8193(13) 0.3925(10) 0.048(4) Uani 0.522(9) 1 d . . P A 1
H32A H 0.2858 0.8871 0.4281 0.057 Uiso 0.522(9) 1 calc R U P A 1
C33A C 0.2507(3) 0.8491(17) 0.3363(11) 0.065(5) Uani 0.522(9) 1 d . . P A 1
H33A H 0.2425 0.9335 0.3361 0.078 Uiso 0.522(9) 1 calc R U P A 1
C34 C 0.23752(19) 0.7451(11) 0.2774(8) 0.084(3) Uani 1 1 d . . . . .
H34 H 0.2232 0.7667 0.2273 0.101 Uiso 1 1 calc R U . A 1
C35A C 0.2447(3) 0.625(2) 0.2915(14) 0.094(8) Uani 0.522(9) 1 d . . P A 1
H35A H 0.2326 0.5572 0.2643 0.112 Uiso 0.522(9) 1 calc R U P A 1
C36A C 0.2700(3) 0.5935(14) 0.3462(11) 0.063(5) Uani 0.522(9) 1 d . . P A 1
H36A H 0.2765 0.5054 0.3496 0.076 Uiso 0.522(9) 1 calc R U P A 1
C32B C 0.2633(3) 0.7328(13) 0.4220(11) 0.042(4) Uani 0.478(9) 1 d . . P A 2
H32B H 0.2631 0.7485 0.4829 0.050 Uiso 0.478(9) 1 calc R U P A 2
C33B C 0.2382(3) 0.7493(14) 0.3532(14) 0.052(5) Uani 0.478(9) 1 d . . P A 2
H33B H 0.2213 0.7644 0.3716 0.063 Uiso 0.478(9) 1 calc R U P A 2
C35B C 0.2641(3) 0.7114(15) 0.2436(11) 0.050(4) Uani 0.478(9) 1 d . . P A 2
H35B H 0.2641 0.7057 0.1818 0.060 Uiso 0.478(9) 1 calc R U P A 2
C36B C 0.2879(3) 0.6902(12) 0.3092(10) 0.039(3) Uani 0.478(9) 1 d . . P A 2
H36B H 0.3050 0.6720 0.2930 0.047 Uiso 0.478(9) 1 calc R U P A 2
C40 C 0.30427(13) 0.4911(7) 0.5512(5) 0.0434(16) Uani 1 1 d . . . . .
H401 H 0.3141 0.5315 0.6080 0.052 Uiso 0.575(7) 1 calc R U P B 3
H402 H 0.2855 0.5310 0.5360 0.052 Uiso 0.575(7) 1 calc R U P B 3
H403 H 0.2864 0.5385 0.5442 0.052 Uiso 0.425(7) 1 calc R U P B 4
H404 H 0.3157 0.5090 0.6115 0.052 Uiso 0.425(7) 1 calc R U P B 4
C41A C 0.3008(2) 0.3533(7) 0.5680(6) 0.033(3) Uani 0.575(7) 1 d G . P B 3
C42A C 0.2891(2) 0.2771(9) 0.4943(5) 0.044(3) Uani 0.575(7) 1 d G . P B 3
H42A H 0.2845 0.3157 0.4366 0.053 Uiso 0.575(7) 1 calc R U P B 3
C43A C 0.2841(2) 0.1443(9) 0.5049(6) 0.057(3) Uani 0.575(7) 1 d G . P B 3
H43A H 0.2761 0.0923 0.4546 0.069 Uiso 0.575(7) 1 calc R U P B 3
C44A C 0.2908(2) 0.0878(7) 0.5893(8) 0.069(4) Uani 0.575(7) 1 d G . P B 3
H44A H 0.2874 -0.0029 0.5966 0.083 Uiso 0.575(7) 1 calc R U P B 3
C45A C 0.3025(2) 0.1640(9) 0.6630(6) 0.071(4) Uani 0.575(7) 1 d G . P B 3
H45A H 0.3071 0.1254 0.7207 0.085 Uiso 0.575(7) 1 calc R U P B 3
C46A C 0.30753(19) 0.2968(9) 0.6524(5) 0.056(3) Uani 0.575(7) 1 d G . P B 3
H46A H 0.3155 0.3489 0.7027 0.067 Uiso 0.575(7) 1 calc R U P B 3
C41B C 0.2991(3) 0.3336(10) 0.5354(9) 0.033(3) Uani 0.425(7) 1 d G . P B 4
C42B C 0.2807(3) 0.2840(13) 0.4611(8) 0.044(3) Uani 0.425(7) 1 d G . P B 4
H42B H 0.2718 0.3417 0.4151 0.053 Uiso 0.425(7) 1 calc R U P B 4
C43B C 0.2754(3) 0.1499(14) 0.4540(9) 0.057(3) Uani 0.425(7) 1 d G . P B 4
H43B H 0.2628 0.1160 0.4032 0.069 Uiso 0.425(7) 1 calc R U P B 4
C44B C 0.2885(3) 0.0654(11) 0.5212(11) 0.069(4) Uani 0.425(7) 1 d G . P B 4
H44B H 0.2849 -0.0263 0.5163 0.083 Uiso 0.425(7) 1 calc R U P B 4
C45B C 0.3069(3) 0.1150(12) 0.5955(9) 0.071(4) Uani 0.425(7) 1 d G . P B 4
H45B H 0.3158 0.0572 0.6414 0.085 Uiso 0.425(7) 1 calc R U P B 4
C46B C 0.3122(3) 0.2491(13) 0.6026(8) 0.056(3) Uani 0.425(7) 1 d G . P B 4
H46B H 0.3248 0.2829 0.6534 0.067 Uiso 0.425(7) 1 calc R U P B 4
C50 C 0.42724(12) 0.3811(6) 0.2941(4) 0.0316(13) Uani 1 1 d . . . . .
H501 H 0.4119 0.4458 0.2845 0.038 Uiso 1 1 calc R U . . .
H502 H 0.4380 0.3946 0.2473 0.038 Uiso 1 1 calc R U . . .
C51 C 0.44584(13) 0.4022(7) 0.3849(4) 0.0411(15) Uani 1 1 d . . . . .
O51 O 0.44481(8) 0.3185(4) 0.4453(3) 0.0301(9) Uani 1 1 d . . . . .
O52 O 0.46094(13) 0.4996(6) 0.3960(4) 0.078(2) Uani 1 1 d . . . . .
C60 C 0.45795(13) 0.0147(6) 0.4557(4) 0.0366(14) Uani 1 1 d . . . . .
H601 H 0.4696 0.0822 0.4352 0.044 Uiso 1 1 calc R U . . .
H602 H 0.4674 -0.0712 0.4559 0.044 Uiso 1 1 calc R U . . .
C61 C 0.45485(13) 0.0474(7) 0.5500(4) 0.0393(14) Uani 1 1 d . . . . .
O61 O 0.43364(8) 0.1125(4) 0.5575(2) 0.0293(8) Uani 1 1 d . . . . .
O62 O 0.47306(11) 0.0105(7) 0.6141(3) 0.0764(19) Uani 1 1 d . . . . .
C70 C 0.37491(12) -0.0317(5) 0.5199(3) 0.0269(12) Uani 1 1 d . . . . .
H701 H 0.3919 -0.0816 0.5463 0.032 Uiso 1 1 calc R U . . .
H702 H 0.3587 -0.0879 0.5222 0.032 Uiso 1 1 calc R U . . .
C71 C 0.37372(10) 0.0929(5) 0.5745(3) 0.0229(11) Uani 1 1 d . . . . .
O71 O 0.37782(7) 0.2008(3) 0.5376(2) 0.0218(7) Uani 1 1 d . . . . .
O72 O 0.36981(9) 0.0814(4) 0.6508(2) 0.0326(9) Uani 1 1 d . . . . .
Na1 Na 0.47691(8) 0.6503(5) 0.3059(3) 0.0908(12) Uani 1 1 d . . . . .
O1W O 0.43783(11) 0.6873(6) 0.1950(4) 0.0690(17) Uani 1 1 d . . . . .
O2WA O 0.50335(18) 0.6952(12) 0.4457(6) 0.081(3) Uani 0.656(10) 1 d . . P C 5
O2WB O 0.5048(3) 0.581(2) 0.4674(12) 0.081(3) Uani 0.344(10) 1 d . . P C 6
O3W O 0.5000 0.4616(16) 0.2500 0.138(5) Uani 1 2 d S T P C .
O4W O 0.5000 0.8290(12) 0.2500 0.099(3) Uani 1 2 d S T P C .
O5W O 0.38509(10) 0.6546(4) 0.2191(3) 0.0418(10) Uani 1 1 d . . . . .
O6WA O 0.4292(2) 0.5606(12) 0.5728(7) 0.068(3) Uani 0.622(13) 1 d . . P D 7
O6WB O 0.4219(4) 0.630(2) 0.5480(12) 0.068(3) Uani 0.378(13) 1 d . . P D 8
O7WA O 0.5199(2) 0.3004(10) 0.4011(7) 0.059(2) Uiso 0.506(3) 1 d . . P E 9
O7WB O 0.5077(4) 0.236(2) 0.3538(13) 0.059(2) Uiso 0.281(3) 1 d . . P F 10
O7WC O 0.5188(5) 0.422(2) 0.4446(17) 0.059(2) Uiso 0.213(3) 1 d . . P G 11
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'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 '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_3
O71 Yb1 O11 78.83(12) .
O71 Yb1 O51 127.71(13) .
O11 Yb1 O51 76.40(14) .
O71 Yb1 O61 78.03(13) .
O11 Yb1 O61 121.71(13) .
O51 Yb1 O61 77.18(14) .
O71 Yb1 N4 155.93(14) .
O11 Yb1 N4 88.10(14) .
O51 Yb1 N4 66.98(14) .
O61 Yb1 N4 125.96(14) .
O71 Yb1 N7 124.56(13) .
O11 Yb1 N7 156.54(14) .
O51 Yb1 N7 85.97(14) .
O61 Yb1 N7 67.72(14) .
N4 Yb1 N7 70.61(15) .
O71 Yb1 N10 66.89(13) .
O11 Yb1 N10 128.70(14) .
O51 Yb1 N10 154.86(14) .
O61 Yb1 N10 87.92(14) .
N4 Yb1 N10 108.09(14) .
N7 Yb1 N10 69.56(15) .
O71 Yb1 N1 86.42(13) .
O11 Yb1 N1 71.22(13) .
O51 Yb1 N1 126.24(14) .
O61 Yb1 N1 156.54(14) .
N4 Yb1 N1 70.16(14) .
N7 Yb1 N1 108.79(14) .
N10 Yb1 N1 69.72(14) .
O71 Yb1 C51 135.71(15) .
O11 Yb1 C51 65.54(16) .
O51 Yb1 C51 21.34(16) .
O61 Yb1 C51 98.47(16) .
N4 Yb1 C51 50.89(16) .
N7 Yb1 C51 92.63(17) .
N10 Yb1 C51 157.29(15) .
N1 Yb1 C51 104.92(16) .
O71 Yb1 C71 20.89(13) .
O11 Yb1 C71 99.72(13) .
O51 Yb1 C71 134.87(14) .
O61 Yb1 C71 66.86(13) .
N4 Yb1 C71 157.90(14) .
N7 Yb1 C71 103.70(14) .
N10 Yb1 C71 51.23(13) .
N1 Yb1 C71 92.67(13) .
C51 Yb1 C71 150.80(15) .
O71 Yb1 C61 96.92(14) .
O11 Yb1 C61 133.00(15) .
O51 Yb1 C61 69.71(16) .
O61 Yb1 C61 19.95(15) .
N4 Yb1 C61 106.71(16) .
N7 Yb1 C61 50.09(16) .
N10 Yb1 C61 89.46(16) .
N1 Yb1 C61 155.76(16) .
C51 Yb1 C61 89.44(18) .
C71 Yb1 C61 83.06(15) .
O71 Yb1 C50 145.90(14) .
O11 Yb1 C50 67.22(14) .
O51 Yb1 C50 47.87(14) .
O61 Yb1 C50 122.34(15) .
N4 Yb1 C50 26.66(14) .
N7 Yb1 C50 89.49(15) .
N10 Yb1 C50 133.93(13) .
N1 Yb1 C50 79.97(14) .
C51 Yb1 C50 27.67(16) .
C71 Yb1 C50 166.46(15) .
C61 Yb1 C50 108.25(16) .
C12 N1 C20 110.2(4) .
C12 N1 C2 109.8(4) .
C20 N1 C2 108.9(4) .
C12 N1 Yb1 110.8(3) .
C20 N1 Yb1 107.4(3) .
C2 N1 Yb1 109.6(3) .
N1 C2 C3 112.0(4) .
N1 C2 H21 109.2 .
C3 C2 H21 109.2 .
N1 C2 H22 109.2 .
C3 C2 H22 109.2 .
H21 C2 H22 107.9 .
N4 C3 C2 111.5(4) .
N4 C3 H31 109.3 .
C2 C3 H31 109.3 .
N4 C3 H32 109.3 .
C2 C3 H32 109.3 .
H31 C3 H32 108.0 .
C3 N4 C5 109.3(4) .
C3 N4 C50 111.3(4) .
C5 N4 C50 107.9(4) .
C3 N4 Yb1 113.1(3) .
C5 N4 Yb1 110.9(3) .
C50 N4 Yb1 104.1(3) .
N4 C5 C6 112.3(5) .
N4 C5 H51 109.1 .
C6 C5 H51 109.1 .
N4 C5 H52 109.1 .
C6 C5 H52 109.1 .
H51 C5 H52 107.9 .
N7 C6 C5 111.1(5) .
N7 C6 H61 109.4 .
C5 C6 H61 109.4 .
N7 C6 H62 109.4 .
C5 C6 H62 109.4 .
H61 C6 H62 108.0 .
C60 N7 C6 112.1(4) .
C60 N7 C8 107.5(4) .
C6 N7 C8 109.5(4) .
C60 N7 Yb1 104.3(3) .
C6 N7 Yb1 111.7(3) .
C8 N7 Yb1 111.6(3) .
N7 C8 C9 111.9(4) .
N7 C8 H81 109.2 .
C9 C8 H81 109.2 .
N7 C8 H82 109.2 .
C9 C8 H82 109.2 .
H81 C8 H82 107.9 .
N10 C9 C8 110.8(4) .
N10 C9 H91 109.5 .
C8 C9 H91 109.5 .
N10 C9 H92 109.5 .
C8 C9 H92 109.5 .
H91 C9 H92 108.1 .
C9 N10 C11 110.0(4) .
C9 N10 C70 110.7(4) .
C11 N10 C70 108.0(4) .
C9 N10 Yb1 113.3(3) .
C11 N10 Yb1 110.7(3) .
C70 N10 Yb1 103.8(3) .
N10 C11 C12 111.4(4) .
N10 C11 H111 109.3 .
C12 C11 H111 109.3 .
N10 C11 H112 109.3 .
C12 C11 H112 109.3 .
H111 C11 H112 108.0 .
N1 C12 C11 111.0(4) .
N1 C12 H121 109.4 .
C11 C12 H121 109.4 .
N1 C12 H122 109.4 .
C11 C12 H122 109.4 .
H121 C12 H122 108.0 .
N1 C20 P1 110.5(3) .
N1 C20 H201 109.6 .
P1 C20 H201 109.6 .
N1 C20 H202 109.6 .
P1 C20 H202 109.6 .
H201 C20 H202 108.1 .
O12 P1 O11 116.4(2) .
O12 P1 C21 111.2(2) .
O11 P1 C21 108.6(2) .
O12 P1 C20 111.5(2) .
O11 P1 C20 104.7(2) .
C21 P1 C20 103.4(3) .
O12 P1 Yb1 135.00(16) .
O11 P1 Yb1 32.40(13) .
C21 P1 Yb1 110.87(19) .
C20 P1 Yb1 72.81(17) .
P1 O11 Yb1 126.3(2) .
N22 C21 P1 109.9(4) .
N22 C21 H211 109.7 .
P1 C21 H211 109.7 .
N22 C21 H212 109.7 .
P1 C21 H212 109.7 .
H211 C21 H212 108.2 .
C40 N22 C30 110.6(5) .
C40 N22 C21 111.7(4) .
C30 N22 C21 111.6(4) .
N22 C30 C31 112.6(5) .
N22 C30 H301 109.1 .
C31 C30 H301 109.1 .
N22 C30 H302 109.1 .
C31 C30 H302 109.1 .
H301 C30 H302 107.8 .
C32B C31 C36B 120.3(10) .
C32A C31 C36A 117.1(10) .
C32B C31 C30 126.5(9) .
C32A C31 C30 119.4(8) .
C36B C31 C30 112.8(7) .
C36A C31 C30 123.4(7) .
C31 C32A C33A 122.1(14) .
C31 C32A H32A 119.0 .
C33A C32A H32A 119.0 .
C32A C33A C34 116.7(12) .
C32A C33A H33A 121.7 .
C34 C33A H33A 121.7 .
C35A C34 C33A 121.5(12) .
C33B C34 C35B 120.2(12) .
C35A C34 H34 119.3 .
C33A C34 H34 119.3 .
C34 C35A C36A 120.4(16) .
C34 C35A H35A 119.8 .
C36A C35A H35A 119.8 .
C35A C36A C31 119.7(14) .
C35A C36A H36A 120.1 .
C31 C36A H36A 120.1 .
C31 C32B C33B 119.2(13) .
C31 C32B H32B 120.4 .
C33B C32B H32B 120.4 .
C34 C33B C32B 124.0(13) .
C34 C33B H33B 118.0 .
C32B C33B H33B 118.0 .
C36B C35B C34 115.8(13) .
C36B C35B H35B 122.1 .
C34 C35B H35B 122.1 .
C31 C36B C35B 119.9(12) .
C31 C36B H36B 120.0 .
C35B C36B H36B 120.0 .
C41A C40 N22 119.4(6) .
N22 C40 C41B 104.3(7) .
C41A C40 H401 107.5 .
N22 C40 H401 107.5 .
C41A C40 H402 107.5 .
N22 C40 H402 107.5 .
H401 C40 H402 107.0 .
N22 C40 H403 110.9 .
C41B C40 H403 110.9 .
N22 C40 H404 110.9 .
C41B C40 H404 110.9 .
H403 C40 H404 108.9 .
C42A C41A C46A 120.0 .
C42A C41A C40 116.2(6) .
C46A C41A C40 123.7(6) .
C41A C42A C43A 120.0 .
C41A C42A H42A 120.0 .
C43A C42A H42A 120.0 .
C44A C43A C42A 120.0 .
C44A C43A H43A 120.0 .
C42A C43A H43A 120.0 .
C43A C44A C45A 120.0 .
C43A C44A H44A 120.0 .
C45A C44A H44A 120.0 .
C46A C45A C44A 120.0 .
C46A C45A H45A 120.0 .
C44A C45A H45A 120.0 .
C45A C46A C41A 120.0 .
C45A C46A H46A 120.0 .
C41A C46A H46A 120.0 .
C42B C41B C46B 120.0 .
C42B C41B C40 122.1(8) .
C46B C41B C40 117.8(8) .
C41B C42B C43B 120.0 .
C41B C42B H42B 120.0 .
C43B C42B H42B 120.0 .
C44B C43B C42B 120.0 .
C44B C43B H43B 120.0 .
C42B C43B H43B 120.0 .
C43B C44B C45B 120.0 .
C43B C44B H44B 120.0 .
C45B C44B H44B 120.0 .
C44B C45B C46B 120.0 .
C44B C45B H45B 120.0 .
C46B C45B H45B 120.0 .
C45B C46B C41B 120.0 .
C45B C46B H46B 120.0 .
C41B C46B H46B 120.0 .
N4 C50 C51 110.2(5) .
N4 C50 Yb1 49.2(2) .
C51 C50 Yb1 71.4(3) .
N4 C50 H501 109.6 .
C51 C50 H501 109.6 .
Yb1 C50 H501 96.0 .
N4 C50 H502 109.6 .
C51 C50 H502 109.6 .
Yb1 C50 H502 153.2 .
H501 C50 H502 108.1 .
O52 C51 O51 124.0(6) .
O52 C51 C50 118.2(6) .
O51 C51 C50 117.8(5) .
O52 C51 Yb1 154.5(5) .
O51 C51 Yb1 40.6(3) .
C50 C51 Yb1 80.9(3) .
C51 O51 Yb1 118.1(4) .
C51 O52 Na1 136.6(5) .
N7 C60 C61 110.6(5) .
N7 C60 H601 109.5 .
C61 C60 H601 109.5 .
N7 C60 H602 109.5 .
C61 C60 H602 109.5 .
H601 C60 H602 108.1 .
O62 C61 O61 124.1(6) .
O62 C61 C60 118.8(6) .
O61 C61 C60 117.1(5) .
O62 C61 Yb1 160.7(5) .
O61 C61 Yb1 38.1(3) .
C60 C61 Yb1 79.5(3) .
C61 O61 Yb1 122.0(4) .
N10 C70 C71 111.0(4) .
N10 C70 H701 109.4 .
C71 C70 H701 109.4 .
N10 C70 H702 109.4 .
C71 C70 H702 109.4 .
H701 C70 H702 108.0 .
O72 C71 O71 125.3(5) .
O72 C71 C70 118.3(5) .
O71 C71 C70 116.4(4) .
O72 C71 Yb1 152.7(4) .
O71 C71 Yb1 39.0(2) .
C70 C71 Yb1 81.4(3) .
C71 O71 Yb1 120.1(3) .
O2WA Na1 O1W 150.2(4) .
O2WA Na1 O52 76.9(3) .
O1W Na1 O52 102.1(3) .
O2WA Na1 O4W 88.0(3) .
O1W Na1 O4W 89.95(19) .
O52 Na1 O4W 164.8(3) .
O2WA Na1 O3W 105.4(3) .
O1W Na1 O3W 104.2(2) .
O52 Na1 O3W 86.3(3) .
O4W Na1 O3W 100.0(3) .
O1W Na1 O2WB 155.7(4) .
O52 Na1 O2WB 56.1(4) .
O4W Na1 O2WB 110.1(4) .
O3W Na1 O2WB 86.1(5) .
O2WA Na1 Na1 100.2(3) 2_655
O1W Na1 Na1 100.8(2) 2_655
O52 Na1 Na1 135.1(2) 2_655
O4W Na1 Na1 49.2(2) 2_655
O3W Na1 Na1 50.8(3) 2_655
O2WB Na1 Na1 102.7(4) 2_655
Na1 O3W Na1 78.5(5) 2_655
Na1 O4W Na1 81.6(4) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O71 2.246(3) .
Yb1 O11 2.249(4) .
Yb1 O51 2.269(4) .
Yb1 O61 2.286(4) .
Yb1 N4 2.504(4) .
Yb1 N7 2.537(4) .
Yb1 N10 2.541(4) .
Yb1 N1 2.576(4) .
Yb1 C51 3.077(6) .
Yb1 C71 3.086(5) .
Yb1 C61 3.145(6) .
Yb1 C50 3.207(5) .
N1 C12 1.478(6) .
N1 C20 1.484(7) .
N1 C2 1.484(6) .
C2 C3 1.517(8) .
C2 H21 0.9900 .
C2 H22 0.9900 .
C3 N4 1.472(7) .
C3 H31 0.9900 .
C3 H32 0.9900 .
N4 C5 1.479(7) .
N4 C50 1.484(7) .
C5 C6 1.510(8) .
C5 H51 0.9900 .
C5 H52 0.9900 .
C6 N7 1.486(7) .
C6 H61 0.9900 .
C6 H62 0.9900 .
N7 C60 1.477(8) .
N7 C8 1.496(7) .
C8 C9 1.511(8) .
C8 H81 0.9900 .
C8 H82 0.9900 .
C9 N10 1.478(7) .
C9 H91 0.9900 .
C9 H92 0.9900 .
N10 C11 1.480(7) .
N10 C70 1.483(6) .
C11 C12 1.511(7) .
C11 H111 0.9900 .
C11 H112 0.9900 .
C12 H121 0.9900 .
C12 H122 0.9900 .
C20 P1 1.833(5) .
C20 H201 0.9900 .
C20 H202 0.9900 .
P1 O12 1.492(4) .
P1 O11 1.524(4) .
P1 C21 1.811(5) .
C21 N22 1.467(7) .
C21 H211 0.9900 .
C21 H212 0.9900 .
N22 C40 1.464(7) .
N22 C30 1.465(7) .
C30 C31 1.508(9) .
C30 H301 0.9900 .
C30 H302 0.9900 .
C31 C32B 1.336(14) .
C31 C32A 1.365(13) .
C31 C36B 1.384(16) .
C31 C36A 1.451(16) .
C32A C33A 1.38(2) .
C32A H32A 0.9500 .
C33A C34 1.45(2) .
C33A H33A 0.9500 .
C34 C33B 1.16(2) .
C34 C35A 1.28(2) .
C34 C35B 1.553(18) .
C34 H34 0.9500 .
C35A C36A 1.39(2) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C32B C33B 1.45(2) .
C32B H32B 0.9500 .
C33B H33B 0.9500 .
C35B C36B 1.39(2) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C40 C41A 1.443(9) .
C40 C41B 1.634(13) .
C40 H401 0.9900 .
C40 H402 0.9900 .
C40 H403 0.9900 .
C40 H404 0.9900 .
C41A C42A 1.3900 .
C41A C46A 1.3900 .
C42A C43A 1.3900 .
C42A H42A 0.9500 .
C43A C44A 1.3900 .
C43A H43A 0.9500 .
C44A C45A 1.3900 .
C44A H44A 0.9500 .
C45A C46A 1.3900 .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C41B C42B 1.3900 .
C41B C46B 1.3900 .
C42B C43B 1.3900 .
C42B H42B 0.9500 .
C43B C44B 1.3900 .
C43B H43B 0.9500 .
C44B C45B 1.3900 .
C44B H44B 0.9500 .
C45B C46B 1.3900 .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
C50 C51 1.508(9) .
C50 H501 0.9900 .
C50 H502 0.9900 .
C51 O52 1.230(8) .
C51 O51 1.269(7) .
O52 Na1 2.315(7) .
C60 C61 1.525(8) .
C60 H601 0.9900 .
C60 H602 0.9900 .
C61 O62 1.239(7) .
C61 O61 1.265(7) .
C70 C71 1.529(7) .
C70 H701 0.9900 .
C70 H702 0.9900 .
C71 O72 1.233(6) .
C71 O71 1.272(6) .
Na1 O2WA 2.303(9) .
Na1 O1W 2.311(7) .
Na1 O4W 2.402(10) .
Na1 O3W 2.481(13) .
Na1 O2WB 2.656(19) .
Na1 Na1 3.138(8) 2_655
O3W Na1 2.481(13) 2_655
O4W Na1 2.402(10) 2_655
