#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109861.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_7109861
loop_
_publ_author_name
'Xiaoping Yang'
'Michael M. Oye'
'Richard A. Jones'
'Shaoming Huang'
_publ_section_title
;
 Anion dependent self-assembly of a linear hexanuclear Yb(III) salen
 complex with enhanced near-infrared (NIR) luminescence properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              9579
_journal_paper_doi               10.1039/c3cc45651j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C176 H162 N22 O22 Yb6, C2 H6 O, 3(C H4 O), 5(O)'
_chemical_formula_sum            'C181 H180 N22 O31 Yb6'
_chemical_formula_weight         4197.71
_chemical_name_systematic
; 
 ? 
;
_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                97.48(3)
_cell_angle_beta                 95.15(5)
_cell_angle_gamma                117.74(3)
_cell_formula_units_Z            1
_cell_length_a                   14.599(3)
_cell_length_b                   15.498(3)
_cell_length_c                   24.333(5)
_cell_measurement_reflns_used    15608
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.91
_cell_volume                     4760(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.957
_refine_diff_density_min         -3.353
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         16498
_refine_ls_number_restraints     755
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0986
_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)+(0.0165P)²+289.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                12492
_reflns_number_total             16498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45651j.txt
_cod_data_source_block           complex-1
_cod_original_cell_volume        4759.5(23)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109861
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
Yb1 Yb 0.25124(5) 0.57431(5) 0.75806(3) 0.01968(19) Uani 1 1 d U
Yb2 Yb -0.03549(5) 0.39433(5) 0.71347(3) 0.01795(18) Uani 1 1 d U
Yb3 Yb -0.32524(5) 0.29035(5) 0.66985(3) 0.02087(19) Uani 1 1 d U
N1 N 0.4312(13) 0.5948(12) 0.9932(7) 0.041(4) Uani 1 1 d U
H1A H 0.4709 0.5987 1.0228 0.050 Uiso 1 1 calc R
N2 N 0.4789(11) 0.5974(11) 0.8800(6) 0.031(3) Uani 1 1 d U
H2B H 0.4334 0.5835 0.8506 0.037 Uiso 1 1 calc R
N3 N 0.3190(10) 0.6681(11) 0.6818(6) 0.025(3) Uani 1 1 d U
N4 N 0.3724(11) 0.5316(11) 0.7158(6) 0.029(3) Uani 1 1 d U
N5 N 0.0131(10) 0.5375(10) 0.6664(6) 0.021(3) Uani 1 1 d U
N6 N -0.0926(11) 0.5087(10) 0.7590(6) 0.025(3) Uani 1 1 d U
N7 N -0.0125(10) 0.2891(11) 0.7735(6) 0.027(3) Uani 1 1 d U
N8 N -0.0471(11) 0.2479(10) 0.6576(6) 0.026(3) Uani 1 1 d U
N9 N -0.3994(11) 0.3460(11) 0.7479(6) 0.031(3) Uani 1 1 d U
N10 N -0.4489(11) 0.1496(11) 0.7089(6) 0.031(3) Uani 1 1 d U
N11 N -0.4708(11) 0.1312(11) 0.5121(6) 0.029(3) Uani 1 1 d U
H11A H -0.4526 0.1528 0.5479 0.034 Uiso 1 1 calc R
O1 O 0.5557(13) 0.7029(12) 1.0877(7) 0.060(4) Uani 1 1 d U
H1B H 0.5983 0.7228 1.1169 0.089 Uiso 1 1 calc R
O2 O 0.3982(9) 0.6799(9) 0.8169(5) 0.031(3) Uani 1 1 d U
O3 O 0.2154(9) 0.6967(9) 0.7700(5) 0.031(3) Uani 1 1 d U
O4 O 0.2778(9) 0.4763(8) 0.8090(5) 0.027(3) Uani 1 1 d U
O5 O 0.1308(8) 0.4456(8) 0.6885(5) 0.022(2) Uani 1 1 d U
O6 O -0.1992(8) 0.3028(8) 0.7389(4) 0.022(2) Uani 1 1 d U
O7 O 0.0918(9) 0.4965(8) 0.7869(5) 0.025(3) Uani 1 1 d U
O8 O -0.1660(8) 0.3440(8) 0.6385(4) 0.019(2) Uani 1 1 d U
O9 O -0.2921(10) 0.4410(9) 0.6640(5) 0.031(3) Uani 1 1 d U
O10 O -0.3439(9) 0.1498(8) 0.6190(5) 0.026(3) Uani 1 1 d U
O11 O -0.4583(9) 0.2529(8) 0.6009(5) 0.026(3) Uani 1 1 d U
C1 C 0.5355(16) 0.7755(15) 1.0770(8) 0.039(5) Uani 1 1 d U
C2 C 0.5857(19) 0.8671(17) 1.1143(10) 0.052(6) Uani 1 1 d U
H2A H 0.6340 0.8779 1.1456 0.063 Uiso 1 1 calc R
C3 C 0.5634(19) 0.9406(19) 1.1043(10) 0.057(6) Uani 1 1 d U
H3A H 0.5950 1.0002 1.1302 0.069 Uiso 1 1 calc R
C4 C 0.4957(19) 0.9300(18) 1.0571(10) 0.056(6) Uani 1 1 d U
H4A H 0.4846 0.9824 1.0502 0.068 Uiso 1 1 calc R
C5 C 0.4445(18) 0.8377(16) 1.0201(9) 0.046(5) Uani 1 1 d U
H5A H 0.3963 0.8276 0.9890 0.055 Uiso 1 1 calc R
C6 C 0.4648(16) 0.7602(15) 1.0293(8) 0.039(5) Uani 1 1 d U
C7 C 0.4131(15) 0.6653(14) 0.9884(8) 0.035(4) Uani 1 1 d U
H7A H 0.3652 0.6574 0.9577 0.043 Uiso 1 1 calc R
C8 C 0.3855(17) 0.5077(16) 0.9495(9) 0.044(5) Uani 1 1 d U
H8A H 0.3214 0.5001 0.9288 0.053 Uiso 1 1 calc R
H8B H 0.3679 0.4493 0.9659 0.053 Uiso 1 1 calc R
C9 C 0.4632(16) 0.5166(15) 0.9092(9) 0.040(5) Uani 1 1 d U
H9A H 0.5297 0.5301 0.9302 0.048 Uiso 1 1 calc R
H9B H 0.4357 0.4548 0.8822 0.048 Uiso 1 1 calc R
C10 C 0.5530(14) 0.6863(15) 0.8936(7) 0.037(5) Uani 1 1 d DU
H10A H 0.6077 0.6965 0.9209 0.044 Uiso 1 1 calc R
C11 C 0.5653(14) 0.7711(13) 0.8739(7) 0.031(4) Uani 1 1 d U
C12 C 0.6583(19) 0.8638(18) 0.8937(10) 0.057(6) Uani 1 1 d U
H12A H 0.7132 0.8670 0.9180 0.068 Uiso 1 1 calc R
C13 C 0.6676(18) 0.9468(18) 0.8777(10) 0.053(6) Uani 1 1 d U
H13A H 0.7277 1.0074 0.8917 0.064 Uiso 1 1 calc R
C14 C 0.5861(16) 0.9416(15) 0.8396(9) 0.041(5) Uani 1 1 d U
H14A H 0.5935 0.9986 0.8275 0.050 Uiso 1 1 calc R
C15 C 0.4954(16) 0.8529(14) 0.8203(8) 0.036(5) Uani 1 1 d U
H15A H 0.4406 0.8513 0.7968 0.044 Uiso 1 1 calc R
C16 C 0.4846(14) 0.7658(14) 0.8354(7) 0.031(4) Uani 1 1 d U
C17 C 0.2257(14) 0.7747(13) 0.7506(8) 0.030(4) Uani 1 1 d U
C18 C 0.1915(17) 0.8364(15) 0.7778(9) 0.045(5) Uani 1 1 d U
H18A H 0.1639 0.8218 0.8104 0.054 Uiso 1 1 calc R
C19 C 0.1968(16) 0.9205(15) 0.7580(9) 0.040(5) Uani 1 1 d U
H19A H 0.1718 0.9596 0.7763 0.048 Uiso 1 1 calc R
C20 C 0.2420(16) 0.9421(15) 0.7088(9) 0.041(5) Uani 1 1 d U
H20A H 0.2452 0.9960 0.6945 0.049 Uiso 1 1 calc R
C21 C 0.2819(16) 0.8854(15) 0.6811(9) 0.043(5) Uani 1 1 d U
H21A H 0.3128 0.9020 0.6495 0.052 Uiso 1 1 calc R
C22 C 0.2738(14) 0.8023(13) 0.7023(8) 0.031(4) Uani 1 1 d U
C23 C 0.3204(14) 0.7494(13) 0.6730(7) 0.029(4) Uani 1 1 d U
H23A H 0.3555 0.7771 0.6444 0.035 Uiso 1 1 calc R
C24 C 0.3759(13) 0.6319(14) 0.6466(7) 0.027(4) Uani 1 1 d U
H24A H 0.4203 0.6836 0.6276 0.033 Uiso 1 1 calc R
H24B H 0.3261 0.5748 0.6182 0.033 Uiso 1 1 calc R
C25 C 0.4423(14) 0.6033(14) 0.6831(8) 0.033(4) Uani 1 1 d U
H25A H 0.4742 0.5728 0.6600 0.039 Uiso 1 1 calc R
H25B H 0.4978 0.6618 0.7086 0.039 Uiso 1 1 calc R
C26 C 0.3732(15) 0.4479(15) 0.7135(8) 0.038(5) Uani 1 1 d U
H26A H 0.4143 0.4361 0.6897 0.045 Uiso 1 1 calc R
C27 C 0.3163(14) 0.3710(14) 0.7444(8) 0.031(4) Uani 1 1 d U
C28 C 0.3049(16) 0.2783(15) 0.7274(9) 0.042(5) Uani 1 1 d U
H28A H 0.3294 0.2658 0.6950 0.050 Uiso 1 1 calc R
C29 C 0.2596(17) 0.2047(17) 0.7560(10) 0.048(5) Uani 1 1 d U
H29A H 0.2519 0.1420 0.7432 0.058 Uiso 1 1 calc R
C30 C 0.2250(16) 0.2235(16) 0.8045(9) 0.044(5) Uani 1 1 d U
H30A H 0.1962 0.1740 0.8254 0.052 Uiso 1 1 calc R
C31 C 0.2324(14) 0.3137(14) 0.8223(8) 0.031(4) Uani 1 1 d U
H31A H 0.2090 0.3245 0.8555 0.037 Uiso 1 1 calc R
C32 C 0.2743(13) 0.3912(13) 0.7922(8) 0.028(4) Uani 1 1 d U
C33 C 0.1326(12) 0.4335(12) 0.6324(7) 0.022(4) Uani 1 1 d U
C34 C 0.1708(13) 0.3734(14) 0.6080(8) 0.030(4) Uani 1 1 d U
H34A H 0.1953 0.3412 0.6300 0.036 Uiso 1 1 calc R
C35 C 0.1723(14) 0.3615(14) 0.5504(8) 0.034(4) Uani 1 1 d U
H35A H 0.1936 0.3179 0.5337 0.041 Uiso 1 1 calc R
C36 C 0.1430(16) 0.4133(16) 0.5185(9) 0.042(5) Uani 1 1 d U
H36A H 0.1492 0.4089 0.4807 0.051 Uiso 1 1 calc R
C37 C 0.1042(13) 0.4721(13) 0.5422(7) 0.028(4) Uani 1 1 d U
H37A H 0.0810 0.5044 0.5196 0.033 Uiso 1 1 calc R
C38 C 0.0987(13) 0.4845(13) 0.5992(7) 0.024(4) Uani 1 1 d U
C39 C 0.0516(12) 0.5455(13) 0.6223(7) 0.025(4) Uani 1 1 d U
H39A H 0.0508 0.5927 0.6025 0.030 Uiso 1 1 calc R
C40 C -0.0368(14) 0.5973(13) 0.6818(7) 0.030(4) Uani 1 1 d U
H40A H -0.1066 0.5667 0.6595 0.036 Uiso 1 1 calc R
H40B H 0.0036 0.6629 0.6733 0.036 Uiso 1 1 calc R
C41 C -0.0449(15) 0.6074(14) 0.7438(8) 0.035(4) Uani 1 1 d U
H41A H 0.0245 0.6490 0.7662 0.042 Uiso 1 1 calc R
H41B H -0.0875 0.6389 0.7516 0.042 Uiso 1 1 calc R
C42 C -0.1357(13) 0.4985(13) 0.8022(7) 0.029(4) Uani 1 1 d U
H42A H -0.1392 0.5529 0.8209 0.034 Uiso 1 1 calc R
C43 C -0.1801(13) 0.4081(13) 0.8248(7) 0.027(4) Uani 1 1 d U
C44 C -0.1988(15) 0.4130(16) 0.8815(8) 0.040(5) Uani 1 1 d U
H44A H -0.1862 0.4736 0.9019 0.047 Uiso 1 1 calc R
C45 C -0.2337(17) 0.3335(17) 0.9066(9) 0.048(5) Uani 1 1 d U
H45A H -0.2437 0.3402 0.9438 0.057 Uiso 1 1 calc R
C46 C -0.2551(16) 0.2400(16) 0.8765(8) 0.042(5) Uani 1 1 d U
H46A H -0.2777 0.1849 0.8936 0.050 Uiso 1 1 calc R
C47 C -0.2413(14) 0.2323(15) 0.8202(8) 0.033(4) Uani 1 1 d U
H47A H -0.2566 0.1706 0.8000 0.039 Uiso 1 1 calc R
C48 C -0.2063(12) 0.3119(13) 0.7933(7) 0.022(4) Uani 1 1 d U
C49 C 0.0883(14) 0.4959(14) 0.8428(7) 0.030(4) Uani 1 1 d U
C50 C 0.1243(14) 0.5858(14) 0.8811(7) 0.031(4) Uani 1 1 d U
H50A H 0.1485 0.6452 0.8682 0.037 Uiso 1 1 calc R
C51 C 0.1238(17) 0.5860(17) 0.9374(9) 0.044(5) Uani 1 1 d U
H51A H 0.1473 0.6459 0.9622 0.053 Uiso 1 1 calc R
C52 C 0.0897(15) 0.5008(16) 0.9576(8) 0.042(5) Uani 1 1 d U
H52A H 0.0911 0.5019 0.9960 0.050 Uiso 1 1 calc R
C53 C 0.0529(15) 0.4123(16) 0.9199(8) 0.039(5) Uani 1 1 d U
H53A H 0.0356 0.3544 0.9337 0.047 Uiso 1 1 calc R
C54 C 0.0409(15) 0.4070(13) 0.8633(7) 0.031(4) Uani 1 1 d U
C55 C 0.0136(14) 0.3098(14) 0.8278(8) 0.034(4) Uani 1 1 d U
H55A H 0.0153 0.2610 0.8457 0.040 Uiso 1 1 calc R
C56 C -0.0460(16) 0.1877(15) 0.7446(9) 0.041(5) Uani 1 1 d U
H56A H -0.1220 0.1486 0.7384 0.050 Uiso 1 1 calc R
H56B H -0.0168 0.1564 0.7673 0.050 Uiso 1 1 calc R
C57 C -0.0066(16) 0.1937(15) 0.6887(8) 0.037(5) Uani 1 1 d U
H57A H 0.0696 0.2283 0.6950 0.045 Uiso 1 1 calc R
H57B H -0.0314 0.1274 0.6672 0.045 Uiso 1 1 calc R
C58 C -0.0708(13) 0.2207(13) 0.6047(7) 0.028(4) Uani 1 1 d U
H58A H -0.0543 0.1730 0.5887 0.034 Uiso 1 1 calc R
C59 C -0.1220(13) 0.2570(12) 0.5655(7) 0.023(4) Uani 1 1 d U
C60 C -0.1295(16) 0.2231(15) 0.5071(8) 0.039(5) Uani 1 1 d U
H60A H -0.0982 0.1853 0.4953 0.047 Uiso 1 1 calc R
C61 C -0.1826(15) 0.2468(15) 0.4695(8) 0.039(5) Uani 1 1 d U
H61A H -0.1896 0.2235 0.4313 0.047 Uiso 1 1 calc R
C62 C -0.2278(15) 0.3062(14) 0.4870(8) 0.037(5) Uani 1 1 d U
H62A H -0.2634 0.3232 0.4605 0.044 Uiso 1 1 calc R
C63 C -0.2189(15) 0.3396(15) 0.5443(8) 0.036(4) Uani 1 1 d U
H63A H -0.2488 0.3792 0.5551 0.043 Uiso 1 1 calc R
C64 C -0.1681(13) 0.3167(12) 0.5854(7) 0.026(4) Uani 1 1 d U
C65 C -0.3006(14) 0.5164(14) 0.6871(8) 0.033(4) Uani 1 1 d U
C66 C -0.2705(16) 0.6001(16) 0.6623(10) 0.047(5) Uani 1 1 d U
H66A H -0.2528 0.5985 0.6266 0.056 Uiso 1 1 calc R
C67 C -0.2669(15) 0.6870(15) 0.6912(9) 0.041(5) Uani 1 1 d U
H67A H -0.2410 0.7436 0.6754 0.050 Uiso 1 1 calc R
C68 C -0.3002(17) 0.6905(17) 0.7416(9) 0.047(5) Uani 1 1 d U
H68A H -0.2975 0.7482 0.7603 0.057 Uiso 1 1 calc R
C69 C -0.3371(16) 0.6071(16) 0.7634(10) 0.046(5) Uani 1 1 d U
H69A H -0.3618 0.6079 0.7973 0.055 Uiso 1 1 calc R
C70 C -0.3401(14) 0.5179(14) 0.7370(8) 0.032(4) Uani 1 1 d U
C71 C -0.3887(15) 0.4320(15) 0.7631(8) 0.039(5) Uani 1 1 d U
H71A H -0.4156 0.4413 0.7952 0.047 Uiso 1 1 calc R
C72 C -0.4575(15) 0.2730(14) 0.7796(8) 0.036(5) Uani 1 1 d U
H72A H -0.5049 0.2910 0.7972 0.043 Uiso 1 1 calc R
H72B H -0.4095 0.2712 0.8091 0.043 Uiso 1 1 calc R
C73 C -0.5213(15) 0.1693(14) 0.7412(7) 0.033(4) Uani 1 1 d U
H73A H -0.5522 0.1190 0.7638 0.040 Uiso 1 1 calc R
H73B H -0.5775 0.1672 0.7156 0.040 Uiso 1 1 calc R
C74 C -0.4500(14) 0.0675(14) 0.7088(7) 0.029(4) Uani 1 1 d U
H74A H -0.4944 0.0264 0.7304 0.034 Uiso 1 1 calc R
C75 C -0.3900(14) 0.0296(13) 0.6787(7) 0.028(4) Uani 1 1 d U
C76 C -0.3860(17) -0.0524(16) 0.6922(9) 0.044(5) Uani 1 1 d U
H76A H -0.4195 -0.0806 0.7211 0.053 Uiso 1 1 calc R
C77 C -0.3341(17) -0.0932(16) 0.6642(9) 0.046(5) Uani 1 1 d U
H77A H -0.3310 -0.1481 0.6737 0.055 Uiso 1 1 calc R
C78 C -0.2878(13) -0.0514(13) 0.6227(7) 0.028(4) Uani 1 1 d U
H78A H -0.2520 -0.0786 0.6036 0.034 Uiso 1 1 calc R
C79 C -0.2900(13) 0.0285(13) 0.6065(7) 0.026(4) Uani 1 1 d U
H79A H -0.2584 0.0527 0.5763 0.032 Uiso 1 1 calc R
C80 C -0.3395(13) 0.0745(13) 0.6352(7) 0.028(4) Uani 1 1 d U
C81 C -0.4954(12) 0.2923(12) 0.5672(7) 0.023(4) Uani 1 1 d U
C82 C -0.5145(13) 0.3709(13) 0.5877(8) 0.028(4) Uani 1 1 d U
H82A H -0.4972 0.3985 0.6260 0.033 Uiso 1 1 calc R
C83 C -0.5586(16) 0.4061(15) 0.5511(9) 0.040(5) Uani 1 1 d U
H83A H -0.5707 0.4579 0.5652 0.048 Uiso 1 1 calc R
C84 C -0.5859(15) 0.3685(14) 0.4943(8) 0.037(5) Uani 1 1 d U
H84A H -0.6182 0.3932 0.4711 0.044 Uiso 1 1 calc R
C85 C -0.5662(14) 0.2966(13) 0.4723(8) 0.031(4) Uani 1 1 d U
H85A H -0.5832 0.2725 0.4337 0.037 Uiso 1 1 calc R
C86 C -0.5193(13) 0.2569(13) 0.5079(7) 0.027(4) Uani 1 1 d U
C87 C -0.5051(13) 0.1769(13) 0.4838(7) 0.028(4) Uani 1 1 d U
H87A H -0.5218 0.1564 0.4449 0.034 Uiso 1 1 calc R
C88 C -0.4596(13) 0.0455(12) 0.4891(7) 0.026(4) Uani 1 1 d U
H88A H -0.3888 0.0576 0.5014 0.039 Uiso 1 1 calc R
H88B H -0.4731 0.0331 0.4483 0.039 Uiso 1 1 calc R
C89 C 0.026(3) 0.072(2) 0.3474(16) 0.038(9) Uani 0.50 1 d PDU
H89A H -0.0282 0.0490 0.3152 0.057 Uiso 0.50 1 calc PR
H89B H 0.0066 0.0238 0.3711 0.057 Uiso 0.50 1 calc PR
H89C H 0.0906 0.0826 0.3352 0.057 Uiso 0.50 1 calc PR
C90 C 0.042(3) 0.172(2) 0.3808(17) 0.051(11) Uani 0.50 1 d PDU
H90A H -0.0086 0.1604 0.4062 0.061 Uiso 0.50 1 calc PR
H90B H 0.0358 0.2134 0.3558 0.061 Uiso 0.50 1 calc PR
O13 O 0.351(3) 0.060(3) 0.6004(18) 0.100 Uiso 0.50 1 d PD
H13B H 0.3407 0.0594 0.6330 0.120 Uiso 0.50 1 calc PR
C92 C 0.8486(14) 0.777(2) 1.0066(12) 0.069(7) Uani 1 1 d DU
H92A H 0.8793 0.7357 1.0128 0.083 Uiso 1 1 calc R
H92B H 0.8775 0.8336 1.0371 0.083 Uiso 1 1 calc R
H92C H 0.8637 0.7999 0.9719 0.104 Uiso 1 1 calc R
O12 O 0.155(2) 0.217(2) 0.4133(13) 0.061(9) Uani 0.50 1 d PDU
H12B H 0.1710 0.2704 0.4334 0.091 Uiso 0.50 1 calc PR
C91 C 0.260(3) 0.063(3) 0.5642(18) 0.051(11) Uani 0.50 1 d PDU
H91B H 0.2003 0.0415 0.5828 0.061 Uiso 0.50 1 calc PR
H91C H 0.2418 0.0206 0.5281 0.061 Uiso 0.50 1 calc PR
H91A H 0.2826 0.1303 0.5592 0.061 Uiso 0.50 1 calc PR
O14 O 0.7299(13) 0.7182(17) 1.0034(8) 0.100 Uiso 1 1 d D
H14 H 0.7058 0.6683 0.9787 0.120 Uiso 1 1 calc R
O15 O 0.1222(19) 0.0677(17) 0.5100(10) 0.040(6) Uani 0.55 1 d PU
O15' O 0.079(2) 0.090(2) 0.4457(13) 0.042(7) Uani 0.45 1 d PU
O16 O 0.991(4) 0.938(4) 1.095(2) 0.145(17) Uani 0.60 1 d PU
O16' O 0.800(5) 1.111(5) 1.037(3) 0.12(2) Uani 0.40 1 d PU
O17 O 1.120(6) 0.956(6) 1.011(3) 0.08(2) Uani 0.25 1 d PU
O17' O 1.043(7) 1.040(7) 1.167(4) 0.10(3) Uani 0.25 1 d PU
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'
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
O3 Yb1 O2 84.1(5) . .
O3 Yb1 O4 138.5(4) . .
O2 Yb1 O4 77.4(4) . .
O3 Yb1 O5 111.4(4) . .
O2 Yb1 O5 162.6(4) . .
O4 Yb1 O5 94.4(4) . .
O3 Yb1 O7 80.1(4) . .
O2 Yb1 O7 122.8(4) . .
O4 Yb1 O7 79.4(4) . .
O5 Yb1 O7 69.6(4) . .
O3 Yb1 N4 139.5(5) . .
O2 Yb1 N4 80.7(5) . .
O4 Yb1 N4 73.5(5) . .
O5 Yb1 N4 82.3(4) . .
O7 Yb1 N4 139.0(5) . .
O3 Yb1 N3 74.3(5) . .
O2 Yb1 N3 90.0(4) . .
O4 Yb1 N3 141.4(4) . .
O5 Yb1 N3 86.9(4) . .
O7 Yb1 N3 135.7(4) . .
N4 Yb1 N3 68.4(5) . .
O3 Yb1 C49 81.5(5) . .
O2 Yb1 C49 101.6(4) . .
O4 Yb1 C49 66.7(4) . .
O5 Yb1 C49 88.9(4) . .
O7 Yb1 C49 21.8(4) . .
N4 Yb1 C49 138.4(5) . .
N3 Yb1 C49 151.9(4) . .
O3 Yb1 Yb2 89.8(3) . .
O2 Yb1 Yb2 157.0(3) . .
O4 Yb1 Yb2 93.1(3) . .
O5 Yb1 Yb2 36.6(3) . .
O7 Yb1 Yb2 34.3(3) . .
N4 Yb1 Yb2 117.0(4) . .
N3 Yb1 Yb2 109.6(3) . .
C49 Yb1 Yb2 55.5(3) . .
O7 Yb2 O8 158.9(4) . .
O7 Yb2 O6 113.7(4) . .
O8 Yb2 O6 69.6(4) . .
O7 Yb2 O5 69.4(4) . .
O8 Yb2 O5 113.5(4) . .
O6 Yb2 O5 164.2(4) . .
O7 Yb2 N8 125.9(4) . .
O8 Yb2 N8 73.5(4) . .
O6 Yb2 N8 92.1(4) . .
O5 Yb2 N8 74.7(4) . .
O7 Yb2 N7 73.2(4) . .
O8 Yb2 N7 126.3(4) . .
O6 Yb2 N7 74.6(4) . .
O5 Yb2 N7 92.3(4) . .
N8 Yb2 N7 69.2(5) . .
O7 Yb2 N5 88.6(4) . .
O8 Yb2 N5 73.8(4) . .
O6 Yb2 N5 124.9(4) . .
O5 Yb2 N5 69.8(4) . .
N8 Yb2 N5 115.4(5) . .
N7 Yb2 N5 158.2(4) . .
O7 Yb2 N6 73.0(4) . .
O8 Yb2 N6 89.6(4) . .
O6 Yb2 N6 70.4(4) . .
O5 Yb2 N6 124.1(4) . .
N8 Yb2 N6 159.2(5) . .
N7 Yb2 N6 114.4(5) . .
N5 Yb2 N6 69.5(5) . .
O7 Yb2 C33 91.1(4) . .
O8 Yb2 C33 90.9(4) . .
O6 Yb2 C33 153.4(4) . .
O5 Yb2 C33 22.7(4) . .
N8 Yb2 C33 64.3(5) . .
N7 Yb2 C33 105.5(4) . .
N5 Yb2 C33 62.2(4) . .
N6 Yb2 C33 129.3(5) . .
O7 Yb2 C48 92.2(4) . .
O8 Yb2 C48 90.1(4) . .
O6 Yb2 C48 21.6(4) . .
O5 Yb2 C48 154.5(4) . .
N8 Yb2 C48 104.9(5) . .
N7 Yb2 C48 64.8(5) . .
N5 Yb2 C48 129.1(4) . .
N6 Yb2 C48 62.3(5) . .
C33 Yb2 C48 168.3(4) . .
O7 Yb2 Yb1 35.0(3) . .
O8 Yb2 Yb1 139.6(3) . .
O6 Yb2 Yb1 148.5(3) . .
O5 Yb2 Yb1 35.7(3) . .
N8 Yb2 Yb1 106.3(3) . .
N7 Yb2 Yb1 88.1(3) . .
N5 Yb2 Yb1 70.1(3) . .
N6 Yb2 Yb1 94.4(3) . .
C33 Yb2 Yb1 56.3(3) . .
C48 Yb2 Yb1 127.0(3) . .
O7 Yb2 Yb3 138.8(3) . .
O8 Yb2 Yb3 35.7(3) . .
O6 Yb2 Yb3 35.7(3) . .
O5 Yb2 Yb3 149.2(3) . .
N8 Yb2 Yb3 89.4(3) . .
N7 Yb2 Yb3 106.8(3) . .
N5 Yb2 Yb3 94.7(3) . .
N6 Yb2 Yb3 69.9(3) . .
C33 Yb2 Yb3 126.5(3) . .
C48 Yb2 Yb3 54.7(3) . .
Yb1 Yb2 Yb3 161.61(3) . .
O9 Yb3 O10 142.2(4) . .
O9 Yb3 O11 81.3(4) . .
O10 Yb3 O11 78.5(4) . .
O9 Yb3 O6 107.4(4) . .
O10 Yb3 O6 94.0(4) . .
O11 Yb3 O6 171.2(4) . .
O9 Yb3 O8 81.2(4) . .
O10 Yb3 O8 77.5(4) . .
O11 Yb3 O8 112.6(4) . .
O6 Yb3 O8 69.6(4) . .
O9 Yb3 N10 138.6(5) . .
O10 Yb3 N10 72.1(5) . .
O11 Yb3 N10 87.9(5) . .
O6 Yb3 N10 85.4(4) . .
O8 Yb3 N10 139.0(4) . .
O9 Yb3 N9 73.7(5) . .
O10 Yb3 N9 139.9(5) . .
O11 Yb3 N9 96.1(4) . .
O6 Yb3 N9 86.7(4) . .
O8 Yb3 N9 138.3(4) . .
N10 Yb3 N9 67.9(5) . .
O9 Yb3 C64 85.6(5) . .
O10 Yb3 C64 63.9(4) . .
O11 Yb3 C64 92.7(4) . .
O6 Yb3 C64 88.0(4) . .
O8 Yb3 C64 21.5(4) . .
N10 Yb3 C64 135.0(5) . .
N9 Yb3 C64 155.9(5) . .
O9 Yb3 Yb2 87.1(3) . .
O10 Yb3 Yb2 92.9(3) . .
O11 Yb3 Yb2 147.4(3) . .
O6 Yb3 Yb2 36.3(3) . .
O8 Yb3 Yb2 35.1(2) . .
N10 Yb3 Yb2 119.7(3) . .
N9 Yb3 Yb2 109.8(3) . .
C64 Yb3 Yb2 55.9(3) . .
C7 N1 C8 120.0(17) . .
C7 N1 H1A 120.0 . .
C8 N1 H1A 120.0 . .
C10 N2 C9 126.4(15) . .
C10 N2 H2B 116.8 . .
C9 N2 H2B 116.8 . .
C23 N3 C24 116.3(15) . .
C23 N3 Yb1 128.7(12) . .
C24 N3 Yb1 114.6(10) . .
C26 N4 C25 117.6(15) . .
C26 N4 Yb1 125.8(13) . .
C25 N4 Yb1 116.0(10) . .
C39 N5 C40 118.3(14) . .
C39 N5 Yb2 124.3(12) . .
C40 N5 Yb2 114.5(10) . .
C42 N6 C41 118.0(15) . .
C42 N6 Yb2 125.0(12) . .
C41 N6 Yb2 114.5(10) . .
C55 N7 C56 117.9(16) . .
C55 N7 Yb2 127.0(13) . .
C56 N7 Yb2 114.6(11) . .
C58 N8 C57 117.2(15) . .
C58 N8 Yb2 127.3(12) . .
C57 N8 Yb2 114.8(11) . .
C71 N9 C72 116.6(16) . .
C71 N9 Yb3 127.2(14) . .
C72 N9 Yb3 116.3(11) . .
C74 N10 C73 117.3(16) . .
C74 N10 Yb3 126.9(12) . .
C73 N10 Yb3 115.4(11) . .
C87 N11 C88 125.6(15) . .
C87 N11 H11A 117.2 . .
C88 N11 H11A 117.2 . .
C1 O1 H1B 109.5 . .
C16 O2 Yb1 154.9(11) . .
C17 O3 Yb1 143.5(11) . .
C32 O4 Yb1 129.1(11) . .
C33 O5 Yb1 127.6(10) . .
C33 O5 Yb2 115.6(9) . .
Yb1 O5 Yb2 107.6(4) . .
C48 O6 Yb3 123.3(9) . .
C48 O6 Yb2 118.4(9) . .
Yb3 O6 Yb2 108.0(4) . .
C49 O7 Yb2 127.4(10) . .
C49 O7 Yb1 119.5(10) . .
Yb2 O7 Yb1 110.8(5) . .
C64 O8 Yb2 130.0(10) . .
C64 O8 Yb3 117.7(10) . .
Yb2 O8 Yb3 109.2(4) . .
C65 O9 Yb3 144.1(12) . .
C80 O10 Yb3 130.2(11) . .
C81 O11 Yb3 142.7(10) . .
O1 C1 C2 119.2(19) . .
O1 C1 C6 120.7(19) . .
C2 C1 C6 120(2) . .
C3 C2 C1 119(2) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2 C3 C4 123(2) . .
C2 C3 H3A 118.6 . .
C4 C3 H3A 118.6 . .
C3 C4 C5 118(2) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C4 C5 C6 121(2) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C1 C6 C5 119.0(19) . .
C1 C6 C7 121.2(19) . .
C5 C6 C7 119.8(18) . .
N1 C7 C6 122.7(18) . .
N1 C7 H7A 118.6 . .
C6 C7 H7A 118.6 . .
N1 C8 C9 109.9(17) . .
N1 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N1 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N2 C9 C8 108.8(16) . .
N2 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
N2 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N2 C10 C11 130.1(15) . .
N2 C10 H10A 114.9 . .
C11 C10 H10A 114.9 . .
C10 C11 C16 119.9(16) . .
C10 C11 C12 120.6(17) . .
C16 C11 C12 119.6(18) . .
C13 C12 C11 121(2) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C14 120(2) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C15 C14 C13 120(2) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C16 121.0(18) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
O2 C16 C15 121.6(17) . .
O2 C16 C11 119.8(16) . .
C15 C16 C11 118.5(17) . .
O3 C17 C18 120.1(17) . .
O3 C17 C22 122.6(16) . .
C18 C17 C22 117.3(17) . .
C17 C18 C19 123(2) . .
C17 C18 H18A 118.4 . .
C19 C18 H18A 118.4 . .
C18 C19 C20 116.9(19) . .
C18 C19 H19A 121.6 . .
C20 C19 H19A 121.6 . .
C21 C20 C19 122.6(19) . .
C21 C20 H20A 118.7 . .
C19 C20 H20A 118.7 . .
C20 C21 C22 118(2) . .
C20 C21 H21A 121.0 . .
C22 C21 H21A 121.0 . .
C21 C22 C17 121.9(18) . .
C21 C22 C23 115.1(18) . .
C17 C22 C23 123.0(16) . .
N3 C23 C22 127.7(17) . .
N3 C23 H23A 116.2 . .
C22 C23 H23A 116.2 . .
N3 C24 C25 109.4(14) . .
N3 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
N3 C24 H24B 109.8 . .
C25 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
N4 C25 C24 107.8(14) . .
N4 C25 H25A 110.1 . .
C24 C25 H25A 110.1 . .
N4 C25 H25B 110.1 . .
C24 C25 H25B 110.1 . .
H25A C25 H25B 108.5 . .
N4 C26 C27 126.4(17) . .
N4 C26 H26A 116.8 . .
C27 C26 H26A 116.8 . .
C28 C27 C32 120.2(18) . .
C28 C27 C26 118.6(18) . .
C32 C27 C26 121.2(16) . .
C29 C28 C27 122(2) . .
C29 C28 H28A 118.8 . .
C27 C28 H28A 118.8 . .
C28 C29 C30 119(2) . .
C28 C29 H29A 120.6 . .
C30 C29 H29A 120.6 . .
C31 C30 C29 121(2) . .
C31 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C30 C31 C32 122.2(19) . .
C30 C31 H31A 118.9 . .
C32 C31 H31A 118.9 . .
O4 C32 C31 121.3(17) . .
O4 C32 C27 123.4(16) . .
C31 C32 C27 115.2(16) . .
O5 C33 C34 120.2(15) . .
O5 C33 C38 119.8(15) . .
C34 C33 C38 119.9(16) . .
O5 C33 Yb2 41.7(7) . .
C34 C33 Yb2 131.4(12) . .
C38 C33 Yb2 95.8(10) . .
C33 C34 C35 119.8(17) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 120.1 . .
C36 C35 C34 120.4(18) . .
C36 C35 H35A 119.8 . .
C34 C35 H35A 119.8 . .
C35 C36 C37 119.9(19) . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C38 121.7(17) . .
C36 C37 H37A 119.2 . .
C38 C37 H37A 119.2 . .
C37 C38 C33 118.1(16) . .
C37 C38 C39 119.4(15) . .
C33 C38 C39 122.4(15) . .
N5 C39 C38 124.4(16) . .
N5 C39 H39A 117.8 . .
C38 C39 H39A 117.8 . .
N5 C40 C41 111.6(14) . .
N5 C40 H40A 109.3 . .
C41 C40 H40A 109.3 . .
N5 C40 H40B 109.3 . .
C41 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
N6 C41 C40 109.9(15) . .
N6 C41 H41A 109.7 . .
C40 C41 H41A 109.7 . .
N6 C41 H41B 109.7 . .
C40 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
N6 C42 C43 124.7(16) . .
N6 C42 H42A 117.6 . .
C43 C42 H42A 117.6 . .
C44 C43 C48 117.1(17) . .
C44 C43 C42 119.3(16) . .
C48 C43 C42 123.6(15) . .
C45 C44 C43 123(2) . .
C45 C44 H44A 118.6 . .
C43 C44 H44A 118.6 . .
C44 C45 C46 120(2) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 118.3(19) . .
C47 C46 H46A 120.8 . .
C45 C46 H46A 120.8 . .
C48 C47 C46 123.0(19) . .
C48 C47 H47A 118.5 . .
C46 C47 H47A 118.5 . .
O6 C48 C47 122.6(16) . .
O6 C48 C43 118.8(15) . .
C47 C48 C43 118.6(15) . .
O6 C48 Yb2 40.0(7) . .
C47 C48 Yb2 133.8(12) . .
C43 C48 Yb2 95.6(10) . .
O7 C49 C50 119.9(16) . .
O7 C49 C54 122.1(16) . .
C50 C49 C54 117.8(16) . .
O7 C49 Yb1 38.6(7) . .
C50 C49 Yb1 98.9(12) . .
C54 C49 Yb1 133.8(12) . .
C51 C50 C49 120.2(19) . .
C51 C50 H50A 119.9 . .
C49 C50 H50A 119.9 . .
C52 C51 C50 121(2) . .
C52 C51 H51A 119.3 . .
C50 C51 H51A 119.3 . .
C51 C52 C53 118.5(19) . .
C51 C52 H52A 120.8 . .
C53 C52 H52A 120.8 . .
C54 C53 C52 122.2(19) . .
C54 C53 H53A 118.9 . .
C52 C53 H53A 118.9 . .
C53 C54 C49 118.4(17) . .
C53 C54 C55 116.5(17) . .
C49 C54 C55 121.3(15) . .
N7 C55 C54 124.1(17) . .
N7 C55 H55A 118.0 . .
C54 C55 H55A 118.0 . .
N7 C56 C57 107.7(16) . .
N7 C56 H56A 110.2 . .
C57 C56 H56A 110.2 . .
N7 C56 H56B 110.2 . .
C57 C56 H56B 110.2 . .
H56A C56 H56B 108.5 . .
N8 C57 C56 108.0(15) . .
N8 C57 H57A 110.1 . .
C56 C57 H57A 110.1 . .
N8 C57 H57B 110.1 . .
C56 C57 H57B 110.1 . .
H57A C57 H57B 108.4 . .
N8 C58 C59 126.8(15) . .
N8 C58 H58A 116.6 . .
C59 C58 H58A 116.6 . .
C60 C59 C64 122.2(16) . .
C60 C59 C58 116.0(16) . .
C64 C59 C58 121.6(14) . .
C61 C60 C59 118.8(19) . .
C61 C60 H60A 120.6 . .
C59 C60 H60A 120.6 . .
C60 C61 C62 121.0(18) . .
C60 C61 H61A 119.5 . .
C62 C61 H61A 119.5 . .
C63 C62 C61 119.5(18) . .
C63 C62 H62A 120.2 . .
C61 C62 H62A 120.2 . .
C64 C63 C62 123.1(19) . .
C64 C63 H63A 118.5 . .
C62 C63 H63A 118.5 . .
O8 C64 C63 121.9(16) . .
O8 C64 C59 122.7(15) . .
C63 C64 C59 115.3(16) . .
O8 C64 Yb3 40.8(7) . .
C63 C64 Yb3 96.4(12) . .
C59 C64 Yb3 132.1(11) . .
O9 C65 C70 122.0(17) . .
O9 C65 C66 120.8(19) . .
C70 C65 C66 117.2(18) . .
C65 C66 C67 121(2) . .
C65 C66 H66A 119.7 . .
C67 C66 H66A 119.7 . .
C68 C67 C66 122(2) . .
C68 C67 H67A 119.0 . .
C66 C67 H67A 119.0 . .
C69 C68 C67 117(2) . .
C69 C68 H68A 121.3 . .
C67 C68 H68A 121.3 . .
C68 C69 C70 123(2) . .
C68 C69 H69A 118.4 . .
C70 C69 H69A 118.4 . .
C65 C70 C69 119.1(19) . .
C65 C70 C71 123.7(17) . .
C69 C70 C71 117.1(19) . .
N9 C71 C70 128.6(19) . .
N9 C71 H71A 115.7 . .
C70 C71 H71A 115.7 . .
N9 C72 C73 110.7(15) . .
N9 C72 H72A 109.5 . .
C73 C72 H72A 109.5 . .
N9 C72 H72B 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 108.1 . .
N10 C73 C72 108.3(15) . .
N10 C73 H73A 110.0 . .
C72 C73 H73A 110.0 . .
N10 C73 H73B 110.0 . .
C72 C73 H73B 110.0 . .
H73A C73 H73B 108.4 . .
N10 C74 C75 127.6(17) . .
N10 C74 H74A 116.2 . .
C75 C74 H74A 116.2 . .
C76 C75 C80 120.6(17) . .
C76 C75 C74 118.9(17) . .
C80 C75 C74 120.4(16) . .
C77 C76 C75 122(2) . .
C77 C76 H76A 119.2 . .
C75 C76 H76A 119.2 . .
C78 C77 C76 117.6(19) . .
C78 C77 H77A 121.2 . .
C76 C77 H77A 121.2 . .
C77 C78 C79 124.1(17) . .
C77 C78 H78A 118.0 . .
C79 C78 H78A 118.0 . .
C78 C79 C80 120.2(17) . .
C78 C79 H79A 119.9 . .
C80 C79 H79A 119.9 . .
O10 C80 C79 120.4(16) . .
O10 C80 C75 123.5(16) . .
C79 C80 C75 115.9(16) . .
O11 C81 C82 121.6(15) . .
O11 C81 C86 121.1(15) . .
C82 C81 C86 117.3(15) . .
C83 C82 C81 119.5(17) . .
C83 C82 H82A 120.3 . .
C81 C82 H82A 120.3 . .
C82 C83 C84 122.9(19) . .
C82 C83 H83A 118.6 . .
C84 C83 H83A 118.6 . .
C85 C84 C83 120.3(19) . .
C85 C84 H84A 119.9 . .
C83 C84 H84A 119.9 . .
C84 C85 C86 120.0(18) . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C87 C86 C81 121.2(16) . .
C87 C86 C85 118.6(16) . .
C81 C86 C85 120.0(16) . .
N11 C87 C86 123.9(17) . .
N11 C87 H87A 118.1 . .
C86 C87 H87A 118.1 . .
N11 C88 C88 107.5(17) . 2_456
N11 C88 H88A 110.2 . .
C88 C88 H88A 110.2 2_456 .
N11 C88 H88B 110.2 . .
C88 C88 H88B 110.2 2_456 .
H88A C88 H88B 108.5 . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C89 C90 O12 101(3) . .
C89 C90 H90A 111.5 . .
O12 C90 H90A 111.5 . .
C89 C90 H90B 111.5 . .
O12 C90 H90B 111.5 . .
H90A C90 H90B 109.3 . .
C91 O13 H13B 109.5 . .
O14 C92 H92A 109.5 . .
O14 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
O14 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C90 O12 H12B 109.5 . .
O13 C91 H91B 109.5 . .
O13 C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O13 C91 H91A 109.5 . .
H91B C91 H91A 109.5 . .
H91C C91 H91A 109.5 . .
C92 O14 H14 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O3 2.184(12) .
Yb1 O2 2.214(12) .
Yb1 O4 2.224(11) .
Yb1 O5 2.294(11) .
Yb1 O7 2.295(11) .
Yb1 N4 2.422(14) .
Yb1 N3 2.496(14) .
Yb1 C49 3.198(18) .
Yb1 Yb2 3.743(2) .
Yb2 O7 2.253(12) .
Yb2 O8 2.278(10) .
Yb2 O6 2.332(11) .
Yb2 O5 2.343(11) .
Yb2 N8 2.414(14) .
Yb2 N7 2.439(14) .
Yb2 N5 2.467(13) .
Yb2 N6 2.468(13) .
Yb2 C33 3.174(16) .
Yb2 C48 3.189(15) .
Yb2 Yb3 3.7442(16) .
Yb3 O9 2.181(12) .
Yb3 O10 2.244(11) .
Yb3 O11 2.246(11) .
Yb3 O6 2.296(11) .
Yb3 O8 2.316(11) .
Yb3 N10 2.470(16) .
Yb3 N9 2.517(15) .
Yb3 C64 3.138(18) .
N1 C7 1.25(2) .
N1 C8 1.44(3) .
N1 H1A 0.8600 .
N2 C10 1.27(2) .
N2 C9 1.46(2) .
N2 H2B 0.8600 .
N3 C23 1.30(2) .
N3 C24 1.47(2) .
N4 C26 1.30(2) .
N4 C25 1.49(2) .
N5 C39 1.25(2) .
N5 C40 1.45(2) .
N6 C42 1.26(2) .
N6 C41 1.47(2) .
N7 C55 1.30(2) .
N7 C56 1.46(2) .
N8 C58 1.26(2) .
N8 C57 1.47(2) .
N9 C71 1.27(2) .
N9 C72 1.43(2) .
N10 C74 1.26(2) .
N10 C73 1.49(2) .
N11 C87 1.27(2) .
N11 C88 1.46(2) .
N11 H11A 0.8600 .
O1 C1 1.34(2) .
O1 H1B 0.8200 .
O2 C16 1.32(2) .
O3 C17 1.30(2) .
O4 C32 1.31(2) .
O5 C33 1.357(19) .
O6 C48 1.332(19) .
O7 C49 1.37(2) .
O8 C64 1.30(2) .
O9 C65 1.29(2) .
O10 C80 1.31(2) .
O11 C81 1.301(19) .
C1 C2 1.40(3) .
C1 C6 1.40(3) .
C2 C3 1.37(3) .
C2 H2A 0.9300 .
C3 C4 1.38(3) .
C3 H3A 0.9300 .
C4 C5 1.40(3) .
C4 H4A 0.9300 .
C5 C6 1.40(3) .
C5 H5A 0.9300 .
C6 C7 1.48(3) .
C7 H7A 0.9300 .
C8 C9 1.53(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.40(3) .
C10 H10A 0.9300 .
C11 C16 1.40(2) .
C11 C12 1.42(3) .
C12 C13 1.34(3) .
C12 H12A 0.9300 .
C13 C14 1.40(3) .
C13 H13A 0.9300 .
C14 C15 1.37(3) .
C14 H14A 0.9300 .
C15 C16 1.39(3) .
C15 H15A 0.9300 .
C17 C18 1.39(3) .
C17 C22 1.43(3) .
C18 C19 1.42(3) .
C18 H18A 0.9300 .
C19 C20 1.42(3) .
C19 H19A 0.9300 .
C20 C21 1.40(3) .
C20 H20A 0.9300 .
C21 C22 1.41(3) .
C21 H21A 0.9300 .
C22 C23 1.45(3) .
C23 H23A 0.9300 .
C24 C25 1.51(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.45(3) .
C26 H26A 0.9300 .
C27 C28 1.37(3) .
C27 C32 1.43(3) .
C28 C29 1.35(3) .
C28 H28A 0.9300 .
C29 C30 1.37(3) .
C29 H29A 0.9300 .
C30 C31 1.36(3) .
C30 H30A 0.9300 .
C31 C32 1.41(3) .
C31 H31A 0.9300 .
C33 C34 1.39(2) .
C33 C38 1.41(2) .
C34 C35 1.39(3) .
C34 H34A 0.9300 .
C35 C36 1.36(3) .
C35 H35A 0.9300 .
C36 C37 1.37(3) .
C36 H36A 0.9300 .
C37 C38 1.39(2) .
C37 H37A 0.9300 .
C38 C39 1.49(2) .
C39 H39A 0.9300 .
C40 C41 1.52(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.45(3) .
C42 H42A 0.9300 .
C43 C44 1.43(3) .
C43 C48 1.44(2) .
C44 C45 1.35(3) .
C44 H44A 0.9300 .
C45 C46 1.41(3) .
C45 H45A 0.9300 .
C46 C47 1.40(3) .
C46 H46A 0.9300 .
C47 C48 1.38(2) .
C47 H47A 0.9300 .
C49 C50 1.41(3) .
C49 C54 1.41(3) .
C50 C51 1.37(3) .
C50 H50A 0.9300 .
C51 C52 1.35(3) .
C51 H51A 0.9300 .
C52 C53 1.38(3) .
C52 H52A 0.9300 .
C53 C54 1.36(3) .
C53 H53A 0.9300 .
C54 C55 1.49(3) .
C55 H55A 0.9300 .
C56 C57 1.52(3) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.48(2) .
C58 H58A 0.9300 .
C59 C60 1.43(2) .
C59 C64 1.44(2) .
C60 C61 1.34(3) .
C60 H60A 0.9300 .
C61 C62 1.41(3) .
C61 H61A 0.9300 .
C62 C63 1.40(3) .
C62 H62A 0.9300 .
C63 C64 1.37(2) .
C63 H63A 0.9300 .
C65 C70 1.39(3) .
C65 C66 1.40(3) .
C66 C67 1.41(3) .
C66 H66A 0.9300 .
C67 C68 1.36(3) .
C67 H67A 0.9300 .
C68 C69 1.35(3) .
C68 H68A 0.9300 .
C69 C70 1.43(3) .
C69 H69A 0.9300 .
C70 C71 1.45(3) .
C71 H71A 0.9300 .
C72 C73 1.54(3) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.46(2) .
C74 H74A 0.9300 .
C75 C76 1.38(3) .
C75 C80 1.42(2) .
C76 C77 1.37(3) .
C76 H76A 0.9300 .
C77 C78 1.34(3) .
C77 H77A 0.9300 .
C78 C79 1.36(2) .
C78 H78A 0.9300 .
C79 C80 1.40(2) .
C79 H79A 0.9300 .
C81 C82 1.41(2) .
C81 C86 1.42(2) .
C82 C83 1.36(3) .
C82 H82A 0.9300 .
C83 C84 1.37(3) .
C83 H83A 0.9300 .
C84 C85 1.33(3) .
C84 H84A 0.9300 .
C85 C86 1.42(2) .
C85 H85A 0.9300 .
C86 C87 1.41(2) .
C87 H87A 0.9300 .
C88 C88 1.56(3) 2_456
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.548(10) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 O12 1.549(10) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
O13 C91 1.551(10) .
O13 H13B 0.8200 .
C92 O14 1.525(10) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
O12 H12B 0.8200 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C91 H91A 0.9600 .
O14 H14 0.8200 .
O15 O15' 1.77(4) .
