#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200471.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_7200471
loop_
_publ_author_name
'Baisch, Ulrich'
'Braga, Dario'
_publ_section_title
;
 [Yb(C2O4)4]5−-- a versatile metal--organic building block for
 layered coordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              40
_journal_paper_doi               10.1039/b816022h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C8 O16 Yb, 6(C3 H7 N6), N O3, 3.65(H2 O)'
_chemical_formula_sum            'C26 H49.3 N37 O22.65 Yb'
_chemical_formula_weight         1415.76
_chemical_name_systematic
;
Hexamelaminium-nitrato-tetraoxalatoytterbate(III)-triaqua
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.2710(10)
_cell_angle_beta                 80.1230(10)
_cell_angle_gamma                86.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7297(2)
_cell_length_b                   10.5937(2)
_cell_length_c                   24.9904(3)
_cell_measurement_reflns_used    23314
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.3832
_cell_measurement_theta_min      2.4018
_cell_volume                     2532.15(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       '95mm CCD camera (sapphire) on κ-goniostat'
_diffrn_measurement_device_type  xcalibur
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1431
_exptl_crystal_size_max          0.2715
_exptl_crystal_size_mid          0.1440
_exptl_crystal_size_min          0.1144
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12089
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+10.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                9169
_reflns_number_total             12089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816022h.txt
_cod_data_source_block           merged_i
_cod_database_code               7200471
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25119(4) 0.93173(3) 0.250665(12) 0.02550(10) Uani 1 1 d . . .
O11 O 0.1138(6) 0.7783(5) 0.2243(2) 0.0410(13) Uani 1 1 d . . .
O12 O 0.0961(6) 0.8604(5) 0.32343(19) 0.0405(13) Uani 1 1 d . . .
O13 O -0.0082(8) 0.6864(5) 0.3584(2) 0.0614(19) Uani 1 1 d . . .
O14 O -0.0069(8) 0.6085(6) 0.2568(3) 0.066(2) Uani 1 1 d . . .
O21 O 0.1644(6) 1.0299(5) 0.1793(2) 0.0400(13) Uani 1 1 d . . .
O22 O 0.1155(7) 1.1145(5) 0.2785(2) 0.0431(14) Uani 1 1 d . . .
O23 O 0.0075(7) 1.2901(5) 0.2501(3) 0.0541(17) Uani 1 1 d . . .
O24 O 0.0869(9) 1.2122(5) 0.1459(3) 0.067(2) Uani 1 1 d . . .
O31 O 0.4094(6) 1.0900(5) 0.2212(2) 0.0395(13) Uani 1 1 d . . .
O32 O 0.3506(7) 0.9921(5) 0.3207(2) 0.0413(14) Uani 1 1 d . . .
O33 O 0.4447(8) 1.1521(5) 0.3538(2) 0.0544(17) Uani 1 1 d . . .
O34 O 0.5127(8) 1.2495(6) 0.2503(3) 0.0611(19) Uani 1 1 d . . .
O41 O 0.3650(6) 0.7440(4) 0.27716(19) 0.0373(13) Uani 1 1 d . . .
O42 O 0.3943(6) 0.8470(4) 0.17852(19) 0.0417(14) Uani 1 1 d . . .
O43 O 0.4785(10) 0.6645(6) 0.1428(2) 0.079(3) Uani 1 1 d . . .
O44 O 0.4738(9) 0.5654(6) 0.2460(3) 0.081(3) Uani 1 1 d . . .
C1 C 0.0433(9) 0.7545(7) 0.3205(3) 0.0371(18) Uani 1 1 d . . .
C2 C 0.0519(10) 0.7079(7) 0.2622(3) 0.041(2) Uani 1 1 d . . .
C3 C 0.0734(9) 1.1873(7) 0.2419(3) 0.0375(18) Uani 1 1 d . . .
C4 C 0.1087(10) 1.1401(7) 0.1833(3) 0.042(2) Uani 1 1 d . . .
C5 C 0.4517(9) 1.1502(7) 0.2576(3) 0.0375(19) Uani 1 1 d . . .
C6 C 0.4143(9) 1.0936(7) 0.3159(3) 0.0367(18) Uani 1 1 d . . .
C7 C 0.4346(10) 0.7316(7) 0.1818(3) 0.042(2) Uani 1 1 d . . .
C8 C 0.4274(10) 0.6741(7) 0.2398(3) 0.042(2) Uani 1 1 d . . .
N11 N 0.1377(9) 0.6990(6) 0.1173(3) 0.057(2) Uani 1 1 d . . .
H11 H 0.1348 0.7261 0.1494 0.069 Uiso 1 1 calc R . .
N12 N 0.1439(10) 0.5275(6) 0.0616(3) 0.060(2) Uani 1 1 d . . .
N13 N 0.1608(11) 0.7412(7) 0.0234(3) 0.067(3) Uani 1 1 d . . .
N14 N 0.1535(11) 0.9024(6) 0.0821(3) 0.071(3) Uani 1 1 d . . .
H14A H 0.1489 0.9285 0.1145 0.085 Uiso 1 1 calc R . .
H14B H 0.1608 0.9557 0.0549 0.085 Uiso 1 1 calc R . .
N15 N 0.1092(10) 0.4965(7) 0.1550(3) 0.069(3) Uani 1 1 d . . .
H15A H 0.1043 0.4163 0.1523 0.083 Uiso 1 1 calc R . .
H15B H 0.1006 0.5282 0.1865 0.083 Uiso 1 1 calc R . .
N16 N 0.1703(11) 0.5714(7) -0.0301(3) 0.071(3) Uani 1 1 d . . .
H16A H 0.1705 0.4915 -0.0349 0.086 Uiso 1 1 calc R . .
H16B H 0.1789 0.6239 -0.0577 0.086 Uiso 1 1 calc R . .
C11 C 0.1492(12) 0.7806(8) 0.0743(4) 0.057(3) Uani 1 1 d . . .
C12 C 0.1304(12) 0.5721(8) 0.1101(4) 0.062(3) Uani 1 1 d . . .
C13 C 0.1570(13) 0.6135(9) 0.0197(4) 0.071(4) Uani 1 1 d . . .
N21 N 0.3659(7) 0.6306(5) 0.3830(2) 0.0342(15) Uani 1 1 d . . .
H21 H 0.3714 0.6653 0.3509 0.041 Uiso 1 1 calc R . .
N22 N 0.3303(7) 0.6530(5) 0.4776(2) 0.0315(14) Uani 1 1 d . . .
N23 N 0.3668(7) 0.4470(5) 0.4394(3) 0.0357(15) Uani 1 1 d . . .
N24 N 0.4110(8) 0.4347(6) 0.3464(3) 0.0462(18) Uani 1 1 d . . .
H24A H 0.4213 0.3538 0.3499 0.04(2) Uiso 1 1 calc R . .
H24B H 0.4203 0.4711 0.3146 0.025(19) Uiso 1 1 calc R . .
N25 N 0.3283(7) 0.8277(5) 0.4203(3) 0.0402(16) Uani 1 1 d . . .
H25A H 0.3123 0.8754 0.4478 0.048 Uiso 1 1 calc R . .
H25B H 0.3355 0.8608 0.3879 0.048 Uiso 1 1 calc R . .
N26 N 0.3226(7) 0.4719(6) 0.5310(3) 0.0395(16) Uani 1 1 d . . .
H26A H 0.3059 0.5179 0.5590 0.047 Uiso 1 1 calc R . .
H26B H 0.3281 0.3908 0.5350 0.047 Uiso 1 1 calc R . .
C21 C 0.3814(8) 0.5026(7) 0.3897(3) 0.0333(17) Uani 1 1 d . . .
C22 C 0.3415(8) 0.7042(6) 0.4278(3) 0.0307(16) Uani 1 1 d . . .
C23 C 0.3401(8) 0.5264(7) 0.4811(3) 0.0322(16) Uani 1 1 d . . .
N31 N 0.4687(9) 0.1889(6) 0.1146(3) 0.050(2) Uani 1 1 d . . .
H31 H 0.4590 0.1539 0.1467 0.060 Uiso 1 1 calc R . .
N32 N 0.4937(9) 0.1669(6) 0.0203(3) 0.056(2) Uani 1 1 d . . .
N33 N 0.4851(9) 0.3722(6) 0.0588(3) 0.054(2) Uani 1 1 d . . .
N34 N 0.4678(10) 0.3846(6) 0.1510(3) 0.062(2) Uani 1 1 d . . .
H34A H 0.4707 0.4657 0.1478 0.074 Uiso 1 1 calc R . .
H34B H 0.4606 0.3474 0.1826 0.074 Uiso 1 1 calc R . .
N35 N 0.4745(10) -0.0079(6) 0.0791(3) 0.064(3) Uani 1 1 d . . .
H35A H 0.4814 -0.0564 0.0521 0.076 Uiso 1 1 calc R . .
H35B H 0.4648 -0.0400 0.1117 0.076 Uiso 1 1 calc R . .
N36 N 0.5057(9) 0.3496(6) -0.0322(3) 0.059(2) Uani 1 1 d . . .
H36A H 0.5048 0.4307 -0.0363 0.071 Uiso 1 1 calc R . .
H36B H 0.5129 0.3038 -0.0602 0.071 Uiso 1 1 calc R . .
C31 C 0.4742(10) 0.3181(7) 0.1079(3) 0.048(2) Uani 1 1 d . . .
C32 C 0.4787(11) 0.1158(7) 0.0706(3) 0.053(3) Uani 1 1 d . . .
C33 C 0.4960(11) 0.2951(7) 0.0172(3) 0.052(3) Uani 1 1 d . . .
N41 N 0.8058(11) 0.8833(9) 0.1092(3) 0.083(3) Uani 1 1 d . . .
H41 H 0.7992 0.9151 0.1406 0.099 Uiso 1 1 calc R . .
N42 N 0.8194(11) 0.7057(7) 0.0561(3) 0.068(3) Uani 1 1 d . . .
N43 N 0.8331(11) 0.9172(7) 0.0151(3) 0.071(3) Uani 1 1 d . . .
N44 N 0.8188(12) 1.0844(8) 0.0712(4) 0.092(4) Uani 1 1 d . . .
H44A H 0.8305 1.1364 0.0434 0.110 Uiso 1 1 calc R . .
H44B H 0.8083 1.1123 0.1034 0.110 Uiso 1 1 calc R . .
N45 N 0.7984(11) 0.6852(10) 0.1490(3) 0.087(3) Uani 1 1 d . . .
H45A H 0.8036 0.6042 0.1470 0.105 Uiso 1 1 calc R . .
H45B H 0.7890 0.7189 0.1801 0.105 Uiso 1 1 calc R . .
N46 N 0.8489(11) 0.7423(7) -0.0360(3) 0.080(3) Uani 1 1 d . . .
H46A H 0.8524 0.6618 -0.0397 0.095 Uiso 1 1 calc R . .
H46B H 0.8568 0.7928 -0.0642 0.095 Uiso 1 1 calc R . .
C41 C 0.8172(14) 0.9605(10) 0.0641(4) 0.074(4) Uani 1 1 d . . .
C42 C 0.8047(13) 0.7563(11) 0.1052(4) 0.075(4) Uani 1 1 d . . .
C43 C 0.8312(13) 0.7889(9) 0.0136(4) 0.069(3) Uani 1 1 d . . .
N51 N -0.0121(7) 0.8314(5) 0.5213(2) 0.0336(14) Uani 1 1 d . . .
N52 N -0.0509(7) 0.7947(5) 0.6157(2) 0.0354(15) Uani 1 1 d . . .
H52 H -0.0702 0.8243 0.6477 0.043 Uiso 1 1 calc R . .
N53 N -0.0204(7) 0.6195(5) 0.5601(3) 0.0348(14) Uani 1 1 d . . .
N54 N -0.0046(7) 0.6598(6) 0.4690(3) 0.0406(16) Uani 1 1 d . . .
H54A H -0.0040 0.5796 0.4651 0.049 Uiso 1 1 calc R . .
H54B H 0.0003 0.7109 0.4410 0.049 Uiso 1 1 calc R . .
N55 N -0.0346(8) 0.9973(5) 0.5782(3) 0.0449(18) Uani 1 1 d . . .
H55A H -0.0236 1.0501 0.5508 0.054 Uiso 1 1 calc R . .
H55B H -0.0475 1.0242 0.6107 0.054 Uiso 1 1 calc R . .
N56 N -0.0477(8) 0.5919(6) 0.6530(3) 0.0443(17) Uani 1 1 d . . .
H56A H -0.0413 0.5111 0.6503 0.053 Uiso 1 1 calc R . .
H56B H -0.0597 0.6241 0.6845 0.053 Uiso 1 1 calc R . .
C51 C -0.0389(8) 0.6666(7) 0.6088(3) 0.0349(17) Uani 1 1 d . . .
C52 C -0.0130(8) 0.7045(6) 0.5179(3) 0.0315(16) Uani 1 1 d . . .
C53 C -0.0316(8) 0.8745(7) 0.5704(3) 0.0321(16) Uani 1 1 d . . .
N61 N 0.3330(7) 0.1907(6) 0.5544(2) 0.0349(15) Uani 1 1 d . . .
N62 N 0.3102(8) 0.0076(6) 0.6094(3) 0.0409(17) Uani 1 1 d . . .
H62 H 0.3019 -0.0274 0.6414 0.049 Uiso 1 1 calc R . .
N63 N 0.3262(7) -0.0133(6) 0.5162(2) 0.0345(14) Uani 1 1 d . . .
N64 N 0.3509(7) 0.1680(6) 0.4637(3) 0.0395(16) Uani 1 1 d . . .
H64A H 0.3536 0.1233 0.4357 0.047 Uiso 1 1 calc R . .
H64B H 0.3577 0.2487 0.4598 0.047 Uiso 1 1 calc R . .
N65 N 0.3271(9) 0.1992(6) 0.6466(3) 0.053(2) Uani 1 1 d . . .
H65A H 0.3380 0.2794 0.6434 0.064 Uiso 1 1 calc R . .
H65B H 0.3197 0.1611 0.6780 0.064 Uiso 1 1 calc R . .
N66 N 0.2978(8) -0.1877(6) 0.5757(3) 0.0419(17) Uani 1 1 d . . .
H66A H 0.2981 -0.2365 0.5491 0.050 Uiso 1 1 calc R . .
H66B H 0.2884 -0.2188 0.6084 0.050 Uiso 1 1 calc R . .
C61 C 0.3364(8) 0.1134(7) 0.5122(3) 0.0320(16) Uani 1 1 d . . .
C62 C 0.3218(8) 0.1343(7) 0.6030(3) 0.0343(17) Uani 1 1 d . . .
C63 C 0.3115(8) -0.0652(7) 0.5661(3) 0.0342(17) Uani 1 1 d . . .
N91 N 0.7753(10) 0.9851(8) 0.2371(3) 0.058(2) Uani 1 1 d . . .
O91 O 0.7754(15) 1.0366(8) 0.2790(3) 0.131(5) Uani 1 1 d . . .
O92 O 0.7369(11) 0.8761(8) 0.2374(3) 0.090(3) Uani 1 1 d . . .
O93 O 0.8195(12) 1.0384(8) 0.1947(3) 0.104(3) Uani 1 1 d . . .
O100 O 0.8168(13) 0.3183(10) 0.1381(5) 0.132(4) Uani 1 1 d D . .
H101 H 0.7863 0.3722 0.1644 0.158 Uiso 1 1 d D . .
O110 O 0.2629(8) 0.4621(7) 0.6518(3) 0.067(2) Uani 1 1 d . . .
H111 H 0.266(8) 0.522(8) 0.669(3) 0.03(2) Uiso 1 1 d . . .
O120 O 0.7234(7) 0.2944(6) 0.3151(2) 0.0473(15) Uani 1 1 d D . .
H121 H 0.805(6) 0.280(9) 0.296(3) 0.057 Uiso 1 1 d D . .
H122 H 0.655(8) 0.257(8) 0.307(4) 0.057 Uiso 1 1 d D . .
O130 O 0.7554(14) 0.4807(11) 0.2119(5) 0.085(6) Uani 0.65(2) 1 d P . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O42 Yb1 O32 117.6(2) . . ?
O42 Yb1 O12 137.15(17) . . ?
O32 Yb1 O12 79.0(2) . . ?
O42 Yb1 O21 78.4(2) . . ?
O32 Yb1 O21 136.50(18) . . ?
O12 Yb1 O21 118.1(2) . . ?
O42 Yb1 O31 76.40(19) . . ?
O32 Yb1 O31 69.45(18) . . ?
O12 Yb1 O31 143.23(18) . . ?
O21 Yb1 O31 76.8(2) . . ?
O42 Yb1 O11 77.5(2) . . ?
O32 Yb1 O11 143.46(17) . . ?
O12 Yb1 O11 69.55(18) . . ?
O21 Yb1 O11 76.82(18) . . ?
O31 Yb1 O11 145.95(17) . . ?
O42 Yb1 O41 69.22(17) . . ?
O32 Yb1 O41 77.10(18) . . ?
O12 Yb1 O41 77.84(19) . . ?
O21 Yb1 O41 142.68(17) . . ?
O31 Yb1 O41 111.6(2) . . ?
O11 Yb1 O41 78.52(19) . . ?
O42 Yb1 O22 142.74(17) . . ?
O32 Yb1 O22 77.7(2) . . ?
O12 Yb1 O22 76.60(18) . . ?
O21 Yb1 O22 69.24(18) . . ?
O31 Yb1 O22 78.7(2) . . ?
O11 Yb1 O22 111.2(2) . . ?
O41 Yb1 O22 146.95(17) . . ?
O42 Yb1 C7 21.07(17) . . ?
O32 Yb1 C7 112.4(2) . . ?
O12 Yb1 C7 117.41(19) . . ?
O21 Yb1 C7 95.3(2) . . ?
O31 Yb1 C7 92.4(2) . . ?
O11 Yb1 C7 69.1(2) . . ?
O41 Yb1 C7 49.47(18) . . ?
O22 Yb1 C7 163.42(18) . . ?
O42 Yb1 C1 117.05(19) . . ?
O32 Yb1 C1 95.6(2) . . ?
O12 Yb1 C1 21.25(19) . . ?
O21 Yb1 C1 113.1(2) . . ?
O31 Yb1 C1 164.02(19) . . ?
O11 Yb1 C1 49.87(19) . . ?
O41 Yb1 C1 68.7(2) . . ?
O22 Yb1 C1 92.9(2) . . ?
C7 Yb1 C1 98.9(2) . . ?
O42 Yb1 C6 111.2(2) . . ?
O32 Yb1 C6 20.81(18) . . ?
O12 Yb1 C6 96.2(2) . . ?
O21 Yb1 C6 117.29(18) . . ?
O31 Yb1 C6 49.53(19) . . ?
O11 Yb1 C6 164.17(18) . . ?
O41 Yb1 C6 91.98(19) . . ?
O22 Yb1 C6 70.5(2) . . ?
C7 Yb1 C6 114.1(2) . . ?
C1 Yb1 C6 114.9(2) . . ?
O42 Yb1 C2 92.6(2) . . ?
O32 Yb1 C2 122.46(19) . . ?
O12 Yb1 C2 49.5(2) . . ?
O21 Yb1 C2 94.6(2) . . ?
O31 Yb1 C2 167.11(19) . . ?
O11 Yb1 C2 21.42(19) . . ?
O41 Yb1 C2 69.5(2) . . ?
O22 Yb1 C2 107.6(2) . . ?
C7 Yb1 C2 78.7(2) . . ?
C1 Yb1 C2 28.9(2) . . ?
C6 Yb1 C2 142.9(2) . . ?
C2 O11 Yb1 116.0(5) . . ?
C1 O12 Yb1 118.1(4) . . ?
C4 O21 Yb1 120.6(5) . . ?
C3 O22 Yb1 118.0(5) . . ?
C5 O31 Yb1 117.2(5) . . ?
C6 O32 Yb1 119.3(4) . . ?
C8 O41 Yb1 117.5(5) . . ?
C7 O42 Yb1 118.8(4) . . ?
O13 C1 O12 126.6(8) . . ?
O13 C1 C2 118.2(7) . . ?
O12 C1 C2 115.2(6) . . ?
O13 C1 Yb1 159.7(7) . . ?
C2 C1 Yb1 76.5(4) . . ?
O14 C2 O11 126.3(8) . . ?
O14 C2 C1 117.7(7) . . ?
O11 C2 C1 115.9(7) . . ?
O14 C2 Yb1 165.6(7) . . ?
C1 C2 Yb1 74.7(4) . . ?
O23 C3 O22 125.2(7) . . ?
O23 C3 C4 119.1(7) . . ?
O22 C3 C4 115.7(6) . . ?
O23 C3 Yb1 166.0(6) . . ?
C4 C3 Yb1 74.6(4) . . ?
O24 C4 O21 126.3(8) . . ?
O24 C4 C3 118.6(7) . . ?
O21 C4 C3 114.9(6) . . ?
O24 C4 Yb1 160.9(7) . . ?
C3 C4 Yb1 76.9(4) . . ?
O34 C5 O31 125.9(7) . . ?
O34 C5 C6 118.9(7) . . ?
O31 C5 C6 115.1(6) . . ?
O34 C5 Yb1 163.7(6) . . ?
C6 C5 Yb1 74.1(4) . . ?
O33 C6 O32 125.6(7) . . ?
O33 C6 C5 118.5(7) . . ?
O32 C6 C5 115.9(6) . . ?
O33 C6 Yb1 160.6(6) . . ?
C5 C6 Yb1 77.2(4) . . ?
O43 C7 O42 125.5(7) . . ?
O43 C7 C8 119.1(7) . . ?
O42 C7 C8 115.5(6) . . ?
O43 C7 Yb1 159.0(7) . . ?
C8 C7 Yb1 77.7(4) . . ?
O44 C8 O41 126.0(8) . . ?
O44 C8 C7 118.9(7) . . ?
O41 C8 C7 115.0(7) . . ?
O44 C8 Yb1 164.9(6) . . ?
C7 C8 Yb1 73.7(4) . . ?
C11 N11 C12 119.9(7) . . ?
C11 N11 H11 120.1 . . ?
C12 N11 H11 120.1 . . ?
C12 N12 C13 116.3(7) . . ?
C11 N13 C13 114.5(8) . . ?
C11 N14 H14A 120.0 . . ?
C11 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C12 N15 H15A 120.0 . . ?
C12 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C13 N16 H16A 120.0 . . ?
C13 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
N14 C11 N11 119.1(8) . . ?
N14 C11 N13 119.2(9) . . ?
N11 C11 N13 121.7(7) . . ?
N12 C12 N15 121.8(8) . . ?
N12 C12 N11 121.3(9) . . ?
N15 C12 N11 117.0(8) . . ?
N16 C13 N12 117.8(8) . . ?
N16 C13 N13 116.0(10) . . ?
N12 C13 N13 126.1(8) . . ?
C21 N21 C22 119.7(6) . . ?
C21 N21 H21 120.2 . . ?
C22 N21 H21 120.2 . . ?
C22 N22 C23 115.7(6) . . ?
C21 N23 C23 115.5(6) . . ?
C21 N24 H24A 120.0 . . ?
C21 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C22 N25 H25A 120.0 . . ?
C22 N25 H25B 120.0 . . ?
H25A N25 H25B 120.0 . . ?
C23 N26 H26A 120.0 . . ?
C23 N26 H26B 120.0 . . ?
H26A N26 H26B 120.0 . . ?
N24 C21 N23 120.5(7) . . ?
N24 C21 N21 118.7(7) . . ?
N23 C21 N21 120.8(7) . . ?
N25 C22 N22 120.2(7) . . ?
N25 C22 N21 118.5(6) . . ?
N22 C22 N21 121.3(6) . . ?
N26 C23 N22 117.0(7) . . ?
N26 C23 N23 116.0(6) . . ?
N22 C23 N23 126.9(7) . . ?
C32 N31 C31 120.3(6) . . ?
C32 N31 H31 119.8 . . ?
C31 N31 H31 119.8 . . ?
C32 N32 C33 114.8(7) . . ?
C31 N33 C33 116.8(6) . . ?
C31 N34 H34A 120.0 . . ?
C31 N34 H34B 120.0 . . ?
H34A N34 H34B 120.0 . . ?
C32 N35 H35A 120.0 . . ?
C32 N35 H35B 120.0 . . ?
H35A N35 H35B 120.0 . . ?
C33 N36 H36A 120.0 . . ?
C33 N36 H36B 120.0 . . ?
H36A N36 H36B 120.0 . . ?
N34 C31 N33 121.5(7) . . ?
N34 C31 N31 118.5(7) . . ?
N33 C31 N31 120.0(7) . . ?
N35 C32 N32 120.7(7) . . ?
N35 C32 N31 118.0(7) . . ?
N32 C32 N31 121.3(7) . . ?
N36 C33 N33 116.8(7) . . ?
N36 C33 N32 116.5(7) . . ?
N33 C33 N32 126.7(7) . . ?
C41 N41 C42 120.5(8) . . ?
C41 N41 H41 119.8 . . ?
C42 N41 H41 119.8 . . ?
C43 N42 C42 115.5(8) . . ?
C41 N43 C43 114.4(9) . . ?
C41 N44 H44A 120.0 . . ?
C41 N44 H44B 120.0 . . ?
H44A N44 H44B 120.0 . . ?
C42 N45 H45A 120.0 . . ?
C42 N45 H45B 120.0 . . ?
H45A N45 H45B 120.0 . . ?
C43 N46 H46A 120.0 . . ?
C43 N46 H46B 120.0 . . ?
H46A N46 H46B 120.0 . . ?
N43 C41 N44 120.4(10) . . ?
N43 C41 N41 122.4(9) . . ?
N44 C41 N41 117.1(9) . . ?
N45 C42 N42 121.0(10) . . ?
N45 C42 N41 118.8(9) . . ?
N42 C42 N41 120.1(10) . . ?
N46 C43 N42 117.4(8) . . ?
N46 C43 N43 115.5(9) . . ?
N42 C43 N43 127.0(8) . . ?
C53 N51 C52 116.2(6) . . ?
C51 N52 C53 118.6(6) . . ?
C51 N52 H52 120.7 . . ?
C53 N52 H52 120.7 . . ?
C51 N53 C52 116.0(6) . . ?
C52 N54 H54A 120.0 . . ?
C52 N54 H54B 120.0 . . ?
H54A N54 H54B 120.0 . . ?
C53 N55 H55A 120.0 . . ?
C53 N55 H55B 120.0 . . ?
H55A N55 H55B 120.0 . . ?
C51 N56 H56A 120.0 . . ?
C51 N56 H56B 120.0 . . ?
H56A N56 H56B 120.0 . . ?
N53 C51 N56 121.1(7) . . ?
N53 C51 N52 121.5(6) . . ?
N56 C51 N52 117.4(7) . . ?
N54 C52 N53 117.1(6) . . ?
N54 C52 N51 117.2(6) . . ?
N53 C52 N51 125.7(7) . . ?
N51 C53 N55 121.0(6) . . ?
N51 C53 N52 121.6(6) . . ?
N55 C53 N52 117.4(6) . . ?
C62 N61 C61 115.9(6) . . ?
C62 N62 C63 121.3(6) . . ?
C62 N62 H62 119.4 . . ?
C63 N62 H62 119.4 . . ?
C63 N63 C61 116.0(6) . . ?
C61 N64 H64A 120.0 . . ?
C61 N64 H64B 120.0 . . ?
H64A N64 H64B 120.0 . . ?
C62 N65 H65A 120.0 . . ?
C62 N65 H65B 120.0 . . ?
H65A N65 H65B 120.0 . . ?
C63 N66 H66A 120.0 . . ?
C63 N66 H66B 120.0 . . ?
H66A N66 H66B 120.0 . . ?
N64 C61 N63 117.7(7) . . ?
N64 C61 N61 116.4(6) . . ?
N63 C61 N61 125.9(6) . . ?
N61 C62 N65 121.0(7) . . ?
N61 C62 N62 120.7(7) . . ?
N65 C62 N62 118.2(7) . . ?
N66 C63 N63 122.0(7) . . ?
N66 C63 N62 117.7(7) . . ?
N63 C63 N62 120.3(7) . . ?
O93 N91 O91 119.5(9) . . ?
O93 N91 O92 119.7(8) . . ?
O91 N91 O92 120.7(8) . . ?
H121 O120 H122 118(9) . . ?
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 O42 2.271(5) . ?
Yb1 O32 2.273(5) . ?
Yb1 O12 2.281(5) . ?
Yb1 O21 2.286(5) . ?
Yb1 O31 2.343(5) . ?
Yb1 O11 2.345(5) . ?
Yb1 O41 2.347(5) . ?
Yb1 O22 2.348(5) . ?
Yb1 C7 3.088(8) . ?
Yb1 C1 3.089(7) . ?
Yb1 C6 3.092(8) . ?
Yb1 C2 3.114(8) . ?
O11 C2 1.265(9) . ?
O12 C1 1.269(9) . ?
O13 C1 1.216(9) . ?
O14 C2 1.249(9) . ?
O21 C4 1.262(9) . ?
O22 C3 1.275(9) . ?
O23 C3 1.241(9) . ?
O24 C4 1.219(9) . ?
O31 C5 1.269(8) . ?
O32 C6 1.260(9) . ?
O33 C6 1.242(9) . ?
O34 C5 1.226(9) . ?
O41 C8 1.270(9) . ?
O42 C7 1.267(9) . ?
O43 C7 1.236(9) . ?
O44 C8 1.227(9) . ?
C1 C2 1.546(11) . ?
C3 C4 1.546(11) . ?
C5 C6 1.541(10) . ?
C7 C8 1.537(11) . ?
N11 C11 1.340(12) . ?
N11 C12 1.372(10) . ?
N11 H11 0.8600 . ?
N12 C12 1.305(11) . ?
N12 C13 1.348(13) . ?
N13 C11 1.344(11) . ?
N13 C13 1.362(11) . ?
N14 C11 1.318(10) . ?
N14 H14A 0.8600 . ?
N14 H14B 0.8600 . ?
N15 C12 1.339(13) . ?
N15 H15A 0.8600 . ?
N15 H15B 0.8600 . ?
N16 C13 1.325(11) . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
N21 C21 1.362(9) . ?
N21 C22 1.374(9) . ?
N21 H21 0.8600 . ?
N22 C22 1.323(9) . ?
N22 C23 1.339(9) . ?
N23 C21 1.338(9) . ?
N23 C23 1.352(10) . ?
N24 C21 1.310(10) . ?
N24 H24A 0.8600 . ?
N24 H24B 0.8600 . ?
N25 C22 1.316(9) . ?
N25 H25A 0.8600 . ?
N25 H25B 0.8600 . ?
N26 C23 1.335(9) . ?
N26 H26A 0.8600 . ?
N26 H26B 0.8600 . ?
N31 C32 1.361(10) . ?
N31 C31 1.374(9) . ?
N31 H31 0.8600 . ?
N32 C32 1.331(10) . ?
N32 C33 1.358(9) . ?
N33 C31 1.319(10) . ?
N33 C33 1.339(10) . ?
N34 C31 1.307(10) . ?
N34 H34A 0.8600 . ?
N34 H34B 0.8600 . ?
N35 C32 1.320(9) . ?
N35 H35A 0.8600 . ?
N35 H35B 0.8600 . ?
N36 C33 1.328(10) . ?
N36 H36A 0.8600 . ?
N36 H36B 0.8600 . ?
N41 C41 1.352(14) . ?
N41 C42 1.355(13) . ?
N41 H41 0.8600 . ?
N42 C43 1.341(13) . ?
N42 C42 1.344(11) . ?
N43 C41 1.310(11) . ?
N43 C43 1.363(12) . ?
N44 C41 1.334(12) . ?
N44 H44A 0.8600 . ?
N44 H44B 0.8600 . ?
N45 C42 1.292(14) . ?
N45 H45A 0.8600 . ?
N45 H45B 0.8600 . ?
N46 C43 1.338(11) . ?
N46 H46A 0.8600 . ?
N46 H46B 0.8600 . ?
N51 C53 1.311(9) . ?
N51 C52 1.352(9) . ?
N52 C51 1.372(9) . ?
N52 C53 1.372(9) . ?
N52 H52 0.8600 . ?
N53 C51 1.318(10) . ?
N53 C52 1.349(9) . ?
N54 C52 1.320(10) . ?
N54 H54A 0.8600 . ?
N54 H54B 0.8600 . ?
N55 C53 1.322(9) . ?
N55 H55A 0.8600 . ?
N55 H55B 0.8600 . ?
N56 C51 1.320(9) . ?
N56 H56A 0.8600 . ?
N56 H56B 0.8600 . ?
N61 C62 1.319(9) . ?
N61 C61 1.358(9) . ?
N62 C62 1.352(9) . ?
N62 C63 1.355(10) . ?
N62 H62 0.8600 . ?
N63 C63 1.327(9) . ?
N63 C61 1.348(9) . ?
N64 C61 1.308(9) . ?
N64 H64A 0.8600 . ?
N64 H64B 0.8600 . ?
N65 C62 1.324(9) . ?
N65 H65A 0.8600 . ?
N65 H65B 0.8600 . ?
N66 C63 1.318(9) . ?
N66 H66A 0.8600 . ?
N66 H66B 0.8600 . ?
N91 O93 1.199(10) . ?
N91 O91 1.205(10) . ?
N91 O92 1.232(10) . ?
O100 H101 0.893(13) . ?
O110 H111 0.78(8) . ?
O120 H121 0.86(5) . ?
O120 H122 0.85(5) . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 O11 0.8600 1.9500 2.809(9) 175.00 . yes
N14 H14A O21 0.8600 2.0200 2.855(9) 164.00 . yes
N14 H14B N43 0.8600 2.1500 3.008(10) 176.00 2_675 yes
N15 H15A O24 0.8600 2.1900 3.053(9) 179.00 1_545 yes
N15 H15B O14 0.8600 2.0800 2.884(10) 156.00 . yes
N16 H16A N42 0.8600 2.1700 3.029(10) 174.00 2_665 yes
N16 H16B O100 0.8600 2.0700 2.875(14) 156.00 2_665 yes
N21 H21 O41 0.8600 2.0000 2.854(7) 175.00 . yes
N24 H24A O33 0.8600 2.1400 2.995(8) 177.00 1_545 yes
N24 H24B O44 0.8600 1.9500 2.796(10) 169.00 . yes
N25 H25A N63 0.8600 2.1500 2.991(9) 166.00 1_565 yes
N25 H25B O32 0.8600 2.1200 2.953(8) 163.00 . yes
N26 H26A O110 0.8600 2.3400 2.973(10) 131.00 . yes
N26 H26B N61 0.8600 2.1500 3.008(9) 174.00 . yes
N31 H31 O31 0.8600 1.9400 2.793(9) 171.00 1_545 yes
N34 H34A O43 0.8600 2.1100 2.969(9) 178.00 . yes
N34 H34B O34 0.8600 2.0700 2.892(10) 161.00 1_545 yes
N35 H35A N32 0.8600 2.1700 3.030(10) 175.00 2_655 yes
N35 H35B O42 0.8600 2.0500 2.871(9) 160.00 1_545 yes
N36 H36A N33 0.8600 2.1400 2.993(9) 172.00 2_665 yes
N36 H36B O43 0.8600 2.0600 2.753(9) 136.00 2_665 yes
N41 H41 O92 0.8600 2.4100 3.157(10) 145.00 . yes
N41 H41 O93 0.8600 1.9600 2.782(12) 158.00 . yes
N44 H44A N13 0.8600 2.0600 2.916(12) 175.00 2_675 yes
N44 H44B O93 0.8600 2.4000 3.103(12) 140.00 . yes
N45 H45A O130 0.8600 2.0400 2.624(15) 124.00 . yes
N45 H45B O92 0.8600 2.2300 3.029(12) 155.00 . yes
N46 H46A N12 0.8600 2.1000 2.953(10) 171.00 2_665 yes
N54 H54A N53 0.8600 2.2200 3.068(8) 169.00 2_566 yes
N54 H54B O13 0.8600 2.1100 2.771(9) 133.00 . yes
N55 H55A N51 0.8600 2.1400 2.992(8) 175.00 2_576 yes
N64 H64A O33 0.8600 2.1000 2.752(9) 132.00 1_545 yes
N64 H64B N23 0.8600 2.1400 2.996(8) 172.00 . yes
N65 H65A O110 0.8600 2.0400 2.826(10) 152.00 . yes
O100 H101 O130 0.8900 1.6700 2.556(17) 171.00 . yes
O120 H122 O33 0.85(8) 2.47(9) 3.155(10) 139(9) 1_545 yes
O120 H122 O34 0.85(8) 2.15(9) 2.893(10) 146(9) 1_545 yes
